REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3aj7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSAHPETEPK WWKEATFYQI YPASFKDSND DGWGDMKGIA SKLEYIKELG DATA SEQUENCE ADAIWISPFY DSPQDDMGYD IANYEKVWPT YGTNEDCFAL IEKTHKLGMK DATA SEQUENCE FITDLVINHC SSEHEWFKES RSSKTNPKRD WFFWRPPKGY DAEGKPIPPN DATA SEQUENCE NWKSYFGGSA WTFDEKTQEF YLRLFCSTQP DLNWENEDCR KAIYESAVGY DATA SEQUENCE WLDHGVDGFR IDVGSLYSKV VGLPDAPVVD KNSTWQSSDP YTLNGPRIHE DATA SEQUENCE FHQEMNQFIR NRVKDGREIM TVGEMQHASD ETKRLYTSAS RHELSELFNF DATA SEQUENCE SHTDVGTSPL FRYNLVPFEL KDWKIALAEL FRYINGTDCW STIYLENHDQ DATA SEQUENCE PRSITRFGDD SPKNRVISGK LLSVLLSALT GTLYVYQGQE LGQINFKNWP DATA SEQUENCE VEKYEDVEIR NNYNAIKEEH GENSEEMKKF LEAIALISRD HARTPMQWSR DATA SEQUENCE EEPNAGFSGP SAKPWFYLND SFREGINVED EIKDPNSVLN FWKEALKFRK DATA SEQUENCE AHKDITVYGY DFEFIDLDNK KLFSFTKKYN NKTLFAALNF SSDATDFKIP DATA SEQUENCE NDDSSFKLEF GNYPKKEVDA SSRTLKPWEG RIYISE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.512 174.600 -0.147 0.000 1.055 4 S CA 0.000 58.047 58.200 -0.255 0.000 1.107 4 S CB 0.000 62.935 63.200 -0.442 0.000 0.593 5 S N 1.758 117.399 115.700 -0.097 0.000 2.428 5 S HA 0.297 4.750 4.470 -0.029 0.000 0.230 5 S C 1.639 176.181 174.600 -0.095 0.000 1.014 5 S CA 1.011 59.166 58.200 -0.076 0.000 0.957 5 S CB -0.354 62.813 63.200 -0.054 0.000 0.784 5 S HN 0.978 nan 8.310 nan 0.000 0.499 6 A N 0.247 122.992 122.820 -0.125 0.000 2.302 6 A HA 0.247 4.549 4.320 -0.029 0.000 0.219 6 A C 0.148 177.451 177.584 -0.468 0.000 1.243 6 A CA -0.112 51.790 52.037 -0.226 0.000 0.856 6 A CB -0.164 18.712 19.000 -0.207 0.000 0.893 6 A HN 0.625 nan 8.150 nan 0.000 0.491 7 H N -0.411 118.497 119.070 -0.271 0.000 2.541 7 H HA 0.185 4.723 4.556 -0.030 0.000 0.246 7 H C -2.264 172.987 175.328 -0.129 0.000 1.341 7 H CA -1.438 54.443 56.048 -0.279 0.000 1.469 7 H CB 1.158 30.541 29.762 -0.630 0.000 1.472 7 H HN 0.175 nan 8.280 nan 0.000 0.503 8 P HA -0.176 nan 4.420 nan 0.000 0.222 8 P C 1.674 179.015 177.300 0.069 0.000 1.147 8 P CA 0.901 64.004 63.100 0.005 0.000 0.790 8 P CB 0.377 32.072 31.700 -0.008 0.000 0.780 9 E N 0.131 120.422 120.200 0.151 0.000 2.333 9 E HA -0.158 4.174 4.350 -0.029 0.000 0.198 9 E C 1.178 177.986 176.600 0.345 0.000 1.007 9 E CA 1.789 58.369 56.400 0.300 0.000 0.845 9 E CB -1.514 28.423 29.700 0.395 0.000 0.766 9 E HN 0.312 nan 8.360 nan 0.000 0.507 10 T N -1.269 113.435 114.554 0.250 0.000 3.118 10 T HA -0.049 4.284 4.350 -0.029 0.000 0.260 10 T C 0.809 175.419 174.700 -0.149 0.000 1.139 10 T CA 0.110 62.330 62.100 0.200 0.000 1.085 10 T CB -0.242 68.776 68.868 0.251 0.000 0.934 10 T HN 0.253 nan 8.240 nan 0.000 0.518 11 E N 3.233 123.362 120.200 -0.119 0.000 2.406 11 E HA 0.129 4.461 4.350 -0.029 0.000 0.258 11 E C -2.436 173.954 176.600 -0.349 0.000 1.043 11 E CA -2.038 54.240 56.400 -0.204 0.000 0.929 11 E CB 0.409 30.034 29.700 -0.125 0.000 0.969 11 E HN 0.244 nan 8.360 nan 0.000 0.462 12 P HA 0.091 nan 4.420 nan 0.000 0.271 12 P C -1.094 175.992 177.300 -0.357 0.000 1.216 12 P CA 0.099 62.941 63.100 -0.429 0.000 0.776 12 P CB 0.665 32.149 31.700 -0.360 0.000 0.881 13 K N 1.954 122.069 120.400 -0.475 0.000 2.508 13 K HA 0.141 4.444 4.320 -0.029 0.000 0.260 13 K C 1.087 177.354 176.600 -0.554 0.000 0.949 13 K CA -0.635 55.248 56.287 -0.673 0.000 0.834 13 K CB 1.374 32.989 32.500 -1.475 0.000 1.365 13 K HN 0.641 nan 8.250 nan 0.000 0.437 14 W N 2.835 123.949 121.300 -0.311 0.000 2.321 14 W HA -0.168 4.475 4.660 -0.028 0.000 0.306 14 W C 1.037 177.526 176.519 -0.049 0.000 1.217 14 W CA 1.299 58.579 57.345 -0.108 0.000 1.257 14 W CB -0.523 28.956 29.460 0.032 0.000 1.145 14 W HN 0.774 nan 8.180 nan 0.000 0.509 15 W N 1.422 122.246 121.300 -0.794 0.000 2.770 15 W HA 0.188 4.829 4.660 -0.031 0.000 0.256 15 W C 1.628 177.997 176.519 -0.250 0.000 1.291 15 W CA 0.449 57.320 57.345 -0.791 0.000 1.396 15 W CB -1.070 27.573 29.460 -1.362 0.000 1.114 15 W HN -0.040 nan 8.180 nan 0.000 0.637 16 K N 1.555 121.529 120.400 -0.711 0.000 2.062 16 K HA -0.151 4.152 4.320 -0.029 0.000 0.205 16 K C 1.887 178.385 176.600 -0.170 0.000 1.051 16 K CA 2.051 57.935 56.287 -0.672 0.000 0.941 16 K CB -0.154 31.425 32.500 -1.535 0.000 0.719 16 K HN 0.292 nan 8.250 nan 0.000 0.440 17 E N 0.406 120.501 120.200 -0.174 0.000 2.481 17 E HA 0.188 4.521 4.350 -0.029 0.000 0.198 17 E C -0.126 176.510 176.600 0.060 0.000 1.027 17 E CA -0.290 56.067 56.400 -0.071 0.000 0.900 17 E CB 0.471 30.150 29.700 -0.036 0.000 0.993 17 E HN 0.050 nan 8.360 nan 0.000 0.482 18 A N 1.468 124.373 122.820 0.143 0.000 2.440 18 A HA 0.219 4.521 4.320 -0.029 0.000 0.251 18 A C 0.110 177.783 177.584 0.148 0.000 1.089 18 A CA -0.108 52.017 52.037 0.146 0.000 0.779 18 A CB 0.341 19.463 19.000 0.203 0.000 1.022 18 A HN 0.147 nan 8.150 nan 0.000 0.492 19 T N 3.503 118.105 114.554 0.080 0.000 2.743 19 T HA 0.448 4.780 4.350 -0.029 0.000 0.293 19 T C -0.505 174.232 174.700 0.061 0.000 0.945 19 T CA 0.382 62.559 62.100 0.128 0.000 1.030 19 T CB -0.260 68.692 68.868 0.140 0.000 0.912 19 T HN 0.337 nan 8.240 nan 0.000 0.483 20 F N 2.559 122.495 119.950 -0.023 0.000 2.385 20 F HA 0.436 4.946 4.527 -0.029 0.000 0.336 20 F C 0.016 175.935 175.800 0.197 0.000 1.100 20 F CA -1.012 57.015 58.000 0.046 0.000 1.116 20 F CB 0.846 39.728 39.000 -0.196 0.000 1.166 20 F HN 0.498 nan 8.300 nan 0.000 0.511 21 Y N 3.461 123.906 120.300 0.242 0.000 2.328 21 Y HA 0.298 4.831 4.550 -0.029 0.000 0.336 21 Y C -0.397 175.592 175.900 0.148 0.000 0.960 21 Y CA -0.772 57.417 58.100 0.149 0.000 1.134 21 Y CB 0.981 39.462 38.460 0.036 0.000 1.166 21 Y HN 0.557 nan 8.280 nan 0.000 0.464 22 Q N 6.743 126.426 119.800 -0.194 0.000 2.278 22 Q HA 0.485 4.808 4.340 -0.029 0.000 0.257 22 Q C -1.424 174.242 176.000 -0.557 0.000 0.928 22 Q CA -0.510 55.106 55.803 -0.311 0.000 0.932 22 Q CB 0.818 29.337 28.738 -0.365 0.000 1.221 22 Q HN 0.806 nan 8.270 nan 0.000 0.434 23 I N 3.866 124.168 120.570 -0.447 0.000 2.377 23 I HA 0.177 4.330 4.170 -0.029 0.000 0.293 23 I C -1.022 174.963 176.117 -0.220 0.000 0.987 23 I CA -0.915 60.125 61.300 -0.435 0.000 1.185 23 I CB 1.074 38.792 38.000 -0.470 0.000 1.341 23 I HN 0.620 nan 8.210 nan 0.000 0.455 24 Y N 9.499 129.688 120.300 -0.187 0.000 2.504 24 Y HA 0.349 4.882 4.550 -0.028 0.000 0.339 24 Y C -1.732 174.198 175.900 0.050 0.000 0.974 24 Y CA -2.529 55.560 58.100 -0.019 0.000 1.232 24 Y CB 0.930 39.493 38.460 0.172 0.000 1.108 24 Y HN 0.403 nan 8.280 nan 0.000 0.509 25 P HA -0.209 nan 4.420 nan 0.000 0.218 25 P C 1.138 178.396 177.300 -0.070 0.000 1.149 25 P CA 1.890 64.831 63.100 -0.266 0.000 0.817 25 P CB 0.195 31.471 31.700 -0.706 0.000 0.785 26 A N -0.126 122.642 122.820 -0.088 0.000 2.019 26 A HA -0.078 4.224 4.320 -0.029 0.000 0.219 26 A C 2.104 179.924 177.584 0.394 0.000 1.164 26 A CA 1.809 53.916 52.037 0.117 0.000 0.644 26 A CB -1.015 17.635 19.000 -0.583 0.000 0.805 26 A HN 0.232 nan 8.150 nan 0.000 0.449 27 S N -2.386 113.624 115.700 0.518 0.000 2.629 27 S HA 0.289 4.742 4.470 -0.029 0.000 0.236 27 S C 0.745 175.683 174.600 0.563 0.000 1.010 27 S CA -0.416 58.117 58.200 0.556 0.000 0.981 27 S CB -0.117 63.465 63.200 0.637 0.000 0.919 27 S HN 0.535 nan 8.310 nan 0.000 0.514 28 F N 2.652 122.903 119.950 0.502 0.000 2.208 28 F HA 0.490 5.000 4.527 -0.029 0.000 0.282 28 F C 0.437 176.677 175.800 0.733 0.000 1.071 28 F CA 0.740 59.035 58.000 0.492 0.000 1.228 28 F CB 0.323 39.521 39.000 0.330 0.000 1.088 28 F HN -0.076 nan 8.300 nan 0.000 0.512 29 K N 0.644 121.332 120.400 0.479 0.000 2.588 29 K HA 0.205 4.507 4.320 -0.029 0.000 0.250 29 K C -2.076 174.454 176.600 -0.117 0.000 0.972 29 K CA -0.527 55.794 56.287 0.057 0.000 0.821 29 K CB 0.988 33.339 32.500 -0.248 0.000 1.249 29 K HN 0.017 nan 8.250 nan 0.000 0.442 30 D N 1.690 121.763 120.400 -0.545 0.000 2.277 30 D HA 0.165 4.788 4.640 -0.029 0.000 0.249 30 D C 0.255 176.382 176.300 -0.288 0.000 1.134 30 D CA -0.024 53.723 54.000 -0.421 0.000 0.863 30 D CB 1.342 41.704 40.800 -0.730 0.000 1.143 30 D HN 0.487 nan 8.370 nan 0.000 0.458 31 S N 2.370 117.975 115.700 -0.158 0.000 2.523 31 S HA 0.003 4.455 4.470 -0.029 0.000 0.217 31 S C 0.631 175.168 174.600 -0.105 0.000 0.996 31 S CA -0.343 57.774 58.200 -0.138 0.000 0.921 31 S CB -0.178 62.960 63.200 -0.104 0.000 0.829 31 S HN 0.521 nan 8.310 nan 0.000 0.495 32 N N 0.161 118.809 118.700 -0.087 0.000 2.240 32 N HA 0.155 4.878 4.740 -0.029 0.000 0.240 32 N C -0.772 174.710 175.510 -0.047 0.000 1.277 32 N CA 0.082 53.095 53.050 -0.062 0.000 0.873 32 N CB -0.260 38.196 38.487 -0.052 0.000 1.222 32 N HN -0.002 nan 8.380 nan 0.000 0.507 33 D N 0.657 121.021 120.400 -0.061 0.000 2.945 33 D HA -0.167 4.455 4.640 -0.029 0.000 0.225 33 D C -0.225 176.088 176.300 0.021 0.000 1.158 33 D CA 1.483 55.462 54.000 -0.035 0.000 0.805 33 D CB -1.150 39.631 40.800 -0.033 0.000 1.098 33 D HN 0.753 nan 8.370 nan 0.000 0.426 34 D N -0.766 119.669 120.400 0.059 0.000 2.339 34 D HA 0.255 4.878 4.640 -0.029 0.000 0.217 34 D C 1.693 178.164 176.300 0.286 0.000 1.050 34 D CA 0.923 55.006 54.000 0.138 0.000 0.856 34 D CB -0.050 40.812 40.800 0.103 0.000 0.922 34 D HN 0.423 nan 8.370 nan 0.000 0.518 35 G N -0.598 108.345 108.800 0.238 0.000 2.199 35 G HA2 -0.261 3.682 3.960 -0.029 0.000 0.254 35 G HA3 -0.261 3.682 3.960 -0.029 0.000 0.254 35 G C -0.425 174.769 174.900 0.491 0.000 0.982 35 G CA 0.037 45.336 45.100 0.331 0.000 0.632 35 G HN 0.238 nan 8.290 nan 0.000 0.529 36 W N 1.058 122.561 121.300 0.338 0.000 2.573 36 W HA 0.655 5.298 4.660 -0.029 0.000 0.326 36 W C 0.888 177.608 176.519 0.335 0.000 1.049 36 W CA -0.175 57.419 57.345 0.416 0.000 1.220 36 W CB 1.268 30.871 29.460 0.238 0.000 1.373 36 W HN 0.452 nan 8.180 nan 0.000 0.507 37 G N 2.012 111.232 108.800 0.700 0.000 2.614 37 G HA2 0.396 4.339 3.960 -0.029 0.000 0.239 37 G HA3 0.396 4.339 3.960 -0.029 0.000 0.239 37 G C -0.747 174.410 174.900 0.428 0.000 1.240 37 G CA 0.047 45.433 45.100 0.476 0.000 0.842 37 G HN 0.547 nan 8.290 nan 0.000 0.584 38 D N -0.902 119.637 120.400 0.231 0.000 2.677 38 D HA 0.249 4.871 4.640 -0.029 0.000 0.298 38 D C 1.072 177.406 176.300 0.056 0.000 1.250 38 D CA -0.873 53.242 54.000 0.193 0.000 0.888 38 D CB 0.598 41.495 40.800 0.162 0.000 1.397 38 D HN 0.226 nan 8.370 nan 0.000 0.461 39 M N -0.505 119.104 119.600 0.014 0.000 2.200 39 M HA -0.026 4.436 4.480 -0.029 0.000 0.265 39 M C 1.334 177.623 176.300 -0.018 0.000 1.066 39 M CA 0.915 56.190 55.300 -0.042 0.000 1.127 39 M CB -0.138 32.404 32.600 -0.097 0.000 1.379 39 M HN 0.271 nan 8.290 nan 0.000 0.420 40 K N 0.378 120.765 120.400 -0.020 0.000 2.097 40 K HA -0.015 4.287 4.320 -0.029 0.000 0.206 40 K C 2.036 178.616 176.600 -0.033 0.000 1.049 40 K CA 1.450 57.718 56.287 -0.032 0.000 0.933 40 K CB -1.237 31.237 32.500 -0.044 0.000 0.717 40 K HN 0.423 nan 8.250 nan 0.000 0.442 41 G N 1.545 110.330 108.800 -0.025 0.000 2.446 41 G HA2 -0.228 3.714 3.960 -0.029 0.000 0.217 41 G HA3 -0.228 3.714 3.960 -0.029 0.000 0.217 41 G C 1.725 176.645 174.900 0.034 0.000 1.168 41 G CA 0.833 45.904 45.100 -0.047 0.000 0.771 41 G HN 0.238 nan 8.290 nan 0.000 0.551 42 I N 1.536 122.197 120.570 0.152 0.000 2.163 42 I HA -0.221 3.932 4.170 -0.029 0.000 0.243 42 I C 3.341 179.556 176.117 0.163 0.000 1.085 42 I CA 1.081 62.546 61.300 0.276 0.000 1.347 42 I CB -0.341 37.761 38.000 0.171 0.000 1.044 42 I HN 0.248 nan 8.210 nan 0.000 0.408 43 A N 0.884 123.744 122.820 0.068 0.000 1.917 43 A HA -0.282 4.021 4.320 -0.029 0.000 0.219 43 A C 2.464 180.061 177.584 0.020 0.000 1.182 43 A CA 2.513 54.572 52.037 0.036 0.000 0.633 43 A CB -1.006 17.995 19.000 0.001 0.000 0.819 43 A HN 0.562 nan 8.150 nan 0.000 0.448 44 S N -1.378 114.309 115.700 -0.022 0.000 2.474 44 S HA -0.040 4.413 4.470 -0.029 0.000 0.235 44 S C 1.309 175.857 174.600 -0.086 0.000 0.997 44 S CA 1.269 59.424 58.200 -0.076 0.000 0.949 44 S CB -0.034 63.078 63.200 -0.146 0.000 0.766 44 S HN 0.428 nan 8.310 nan 0.000 0.517 45 K N 0.564 120.957 120.400 -0.012 0.000 2.387 45 K HA 0.425 4.727 4.320 -0.029 0.000 0.203 45 K C 1.318 178.066 176.600 0.246 0.000 1.030 45 K CA -0.095 56.227 56.287 0.057 0.000 1.099 45 K CB -0.115 32.369 32.500 -0.028 0.000 0.863 45 K HN 0.376 nan 8.250 nan 0.000 0.529 46 L N 0.918 122.238 121.223 0.162 0.000 2.083 46 L HA -0.155 4.167 4.340 -0.029 0.000 0.209 46 L C 2.074 179.004 176.870 0.101 0.000 1.083 46 L CA 1.229 56.148 54.840 0.131 0.000 0.752 46 L CB -0.175 41.935 42.059 0.086 0.000 0.899 46 L HN 0.153 nan 8.230 nan 0.000 0.433 47 E N -0.443 119.813 120.200 0.094 0.000 2.110 47 E HA -0.264 4.068 4.350 -0.029 0.000 0.193 47 E C 1.979 178.638 176.600 0.098 0.000 0.988 47 E CA 1.380 57.824 56.400 0.073 0.000 0.804 47 E CB -0.321 29.415 29.700 0.059 0.000 0.745 47 E HN 0.527 nan 8.360 nan 0.000 0.458 48 Y N 1.456 121.786 120.300 0.051 0.000 2.128 48 Y HA -0.210 4.322 4.550 -0.029 0.000 0.284 48 Y C 2.160 178.073 175.900 0.021 0.000 1.154 48 Y CA 1.563 59.716 58.100 0.088 0.000 1.149 48 Y CB -0.328 38.260 38.460 0.214 0.000 0.976 48 Y HN -0.079 nan 8.280 nan 0.000 0.505 49 I N 0.143 120.694 120.570 -0.031 0.000 2.252 49 I HA -0.265 3.887 4.170 -0.029 0.000 0.245 49 I C 2.403 178.379 176.117 -0.236 0.000 1.102 49 I CA 1.672 62.789 61.300 -0.303 0.000 1.385 49 I CB -0.410 37.452 38.000 -0.231 0.000 1.064 49 I HN 0.118 nan 8.210 nan 0.000 0.414 50 K N 1.391 121.727 120.400 -0.107 0.000 2.057 50 K HA -0.252 4.050 4.320 -0.029 0.000 0.207 50 K C 1.981 178.529 176.600 -0.087 0.000 1.049 50 K CA 1.670 57.914 56.287 -0.071 0.000 0.931 50 K CB -0.158 32.327 32.500 -0.025 0.000 0.714 50 K HN 0.113 nan 8.250 nan 0.000 0.440 51 E N -0.031 120.108 120.200 -0.103 0.000 2.153 51 E HA -0.149 4.183 4.350 -0.029 0.000 0.194 51 E C 1.740 178.261 176.600 -0.131 0.000 0.988 51 E CA 0.904 57.249 56.400 -0.092 0.000 0.811 51 E CB -0.299 29.364 29.700 -0.061 0.000 0.746 51 E HN 0.308 nan 8.360 nan 0.000 0.466 52 L N -0.763 120.309 121.223 -0.252 0.000 2.079 52 L HA 0.023 4.346 4.340 -0.029 0.000 0.210 52 L C 1.597 178.434 176.870 -0.055 0.000 1.081 52 L CA 2.271 56.989 54.840 -0.204 0.000 0.752 52 L CB -0.194 41.655 42.059 -0.349 0.000 0.896 52 L HN 0.320 nan 8.230 nan 0.000 0.433 53 G N -2.499 106.266 108.800 -0.058 0.000 2.198 53 G HA2 -0.036 3.906 3.960 -0.029 0.000 0.156 53 G HA3 -0.036 3.906 3.960 -0.029 0.000 0.156 53 G C 0.383 175.288 174.900 0.009 0.000 1.012 53 G CA -0.016 45.083 45.100 -0.002 0.000 0.692 53 G HN 0.781 nan 8.290 nan 0.000 0.492 54 A N 0.239 123.046 122.820 -0.021 0.000 2.462 54 A HA 0.568 4.871 4.320 -0.029 0.000 0.243 54 A C 0.951 178.520 177.584 -0.025 0.000 1.076 54 A CA 0.766 52.804 52.037 0.001 0.000 0.773 54 A CB 0.352 19.353 19.000 0.002 0.000 1.010 54 A HN 0.176 nan 8.150 nan 0.000 0.493 55 D N 0.185 120.558 120.400 -0.044 0.000 2.389 55 D HA 0.383 5.005 4.640 -0.029 0.000 0.206 55 D C 0.348 176.567 176.300 -0.136 0.000 1.055 55 D CA 1.326 55.287 54.000 -0.064 0.000 0.856 55 D CB 0.623 41.408 40.800 -0.026 0.000 0.957 55 D HN 0.721 nan 8.370 nan 0.000 0.509 56 A N 0.862 123.545 122.820 -0.228 0.000 2.605 56 A HA 0.612 4.914 4.320 -0.029 0.000 0.294 56 A C -1.300 176.202 177.584 -0.136 0.000 1.062 56 A CA -0.838 51.001 52.037 -0.329 0.000 0.682 56 A CB 1.131 19.547 19.000 -0.973 0.000 1.278 56 A HN 0.106 nan 8.150 nan 0.000 0.410 57 I N -2.351 118.235 120.570 0.028 0.000 2.646 57 I HA 0.893 5.046 4.170 -0.029 0.000 0.299 57 I C -1.054 175.227 176.117 0.273 0.000 1.036 57 I CA -0.767 60.630 61.300 0.162 0.000 1.074 57 I CB 2.047 40.077 38.000 0.050 0.000 1.258 57 I HN 0.801 nan 8.210 nan 0.000 0.430 58 W N 7.887 129.296 121.300 0.181 0.000 2.411 58 W HA 0.707 5.349 4.660 -0.031 0.000 0.317 58 W C -1.968 174.544 176.519 -0.012 0.000 1.030 58 W CA -1.851 55.563 57.345 0.115 0.000 1.239 58 W CB 0.881 30.533 29.460 0.321 0.000 1.304 58 W HN 0.418 nan 8.180 nan 0.000 0.437 59 I N 5.887 126.492 120.570 0.059 0.000 2.336 59 I HA 0.169 4.322 4.170 -0.029 0.000 0.292 59 I C 0.963 177.086 176.117 0.010 0.000 0.991 59 I CA -0.694 60.556 61.300 -0.082 0.000 1.227 59 I CB 1.325 39.315 38.000 -0.017 0.000 1.366 59 I HN 0.297 nan 8.210 nan 0.000 0.466 60 S N 6.852 122.424 115.700 -0.213 0.000 2.572 60 S HA 0.111 4.563 4.470 -0.029 0.000 0.267 60 S C -2.210 172.255 174.600 -0.225 0.000 1.361 60 S CA -0.650 57.474 58.200 -0.127 0.000 1.009 60 S CB 0.132 63.222 63.200 -0.182 0.000 0.888 60 S HN 0.402 nan 8.310 nan 0.000 0.553 61 P HA 0.021 nan 4.420 nan 0.000 0.262 61 P C -0.176 176.873 177.300 -0.419 0.000 1.182 61 P CA 0.370 63.153 63.100 -0.529 0.000 0.761 61 P CB -0.013 31.384 31.700 -0.505 0.000 0.795 62 F N 0.754 120.413 119.950 -0.484 0.000 2.724 62 F HA 0.394 4.903 4.527 -0.029 0.000 0.310 62 F C -0.174 175.610 175.800 -0.027 0.000 1.107 62 F CA -1.249 56.671 58.000 -0.133 0.000 1.218 62 F CB -1.010 37.841 39.000 -0.249 0.000 1.042 62 F HN 0.076 nan 8.300 nan 0.000 0.540 63 Y N 0.828 121.129 120.300 0.001 0.000 2.300 63 Y HA 0.281 4.814 4.550 -0.030 0.000 0.328 63 Y C 0.867 176.793 175.900 0.044 0.000 1.270 63 Y CA -1.116 57.027 58.100 0.072 0.000 1.352 63 Y CB 0.132 38.537 38.460 -0.092 0.000 1.286 63 Y HN -0.085 nan 8.280 nan 0.000 0.536 64 D N 1.196 121.742 120.400 0.245 0.000 2.581 64 D HA 0.104 4.726 4.640 -0.029 0.000 0.238 64 D C -0.634 175.619 176.300 -0.079 0.000 1.145 64 D CA 0.837 54.922 54.000 0.141 0.000 0.866 64 D CB 0.327 41.184 40.800 0.096 0.000 1.151 64 D HN 0.500 nan 8.370 nan 0.000 0.500 65 S N 3.275 118.805 115.700 -0.283 0.000 2.548 65 S HA 0.427 4.879 4.470 -0.029 0.000 0.278 65 S C -2.462 171.862 174.600 -0.460 0.000 1.150 65 S CA -1.111 56.865 58.200 -0.373 0.000 0.907 65 S CB 1.769 64.712 63.200 -0.429 0.000 1.108 65 S HN 0.140 nan 8.310 nan 0.000 0.459 66 P HA 0.031 nan 4.420 nan 0.000 0.228 66 P C 0.006 177.177 177.300 -0.216 0.000 1.151 66 P CA 0.777 63.780 63.100 -0.162 0.000 0.770 66 P CB 0.012 31.677 31.700 -0.060 0.000 0.786 67 Q N -2.404 117.211 119.800 -0.309 0.000 2.493 67 Q HA -0.205 4.118 4.340 -0.029 0.000 0.260 67 Q C 0.428 176.404 176.000 -0.041 0.000 0.905 67 Q CA 1.019 56.675 55.803 -0.245 0.000 1.140 67 Q CB -2.808 25.739 28.738 -0.319 0.000 1.435 67 Q HN 0.325 nan 8.270 nan 0.000 0.581 68 D N 0.598 120.997 120.400 -0.003 0.000 2.218 68 D HA -0.080 4.542 4.640 -0.029 0.000 0.204 68 D C 0.860 177.221 176.300 0.101 0.000 0.976 68 D CA 1.483 55.521 54.000 0.064 0.000 0.853 68 D CB 0.101 40.948 40.800 0.079 0.000 0.939 68 D HN 0.331 nan 8.370 nan 0.000 0.481 69 D N -0.638 119.837 120.400 0.125 0.000 2.891 69 D HA 0.054 4.676 4.640 -0.029 0.000 0.332 69 D C 0.029 176.465 176.300 0.226 0.000 1.369 69 D CA -0.387 53.731 54.000 0.196 0.000 0.827 69 D CB -0.184 40.812 40.800 0.327 0.000 1.141 69 D HN -0.248 nan 8.370 nan 0.000 0.464 70 M N 0.345 120.012 119.600 0.111 0.000 2.206 70 M HA -0.196 4.267 4.480 -0.029 0.000 0.197 70 M C 1.142 177.451 176.300 0.016 0.000 0.375 70 M CA 1.376 56.710 55.300 0.057 0.000 0.410 70 M CB -1.935 30.772 32.600 0.178 0.000 1.204 70 M HN 0.548 nan 8.290 nan 0.000 0.932 71 G N -1.676 107.067 108.800 -0.096 0.000 2.259 71 G HA2 -0.326 3.617 3.960 -0.029 0.000 0.217 71 G HA3 -0.326 3.617 3.960 -0.029 0.000 0.217 71 G C 0.287 175.067 174.900 -0.200 0.000 1.001 71 G CA 0.177 45.151 45.100 -0.210 0.000 0.627 71 G HN 0.552 nan 8.290 nan 0.000 0.501 72 Y N 2.622 122.966 120.300 0.074 0.000 2.529 72 Y HA 0.233 4.766 4.550 -0.028 0.000 0.290 72 Y C 0.968 176.965 175.900 0.161 0.000 1.177 72 Y CA 0.755 58.937 58.100 0.136 0.000 1.305 72 Y CB 0.434 39.001 38.460 0.178 0.000 1.047 72 Y HN 0.407 nan 8.280 nan 0.000 0.522 73 D N 0.355 120.848 120.400 0.155 0.000 2.477 73 D HA 0.213 4.835 4.640 -0.029 0.000 0.239 73 D C -0.460 175.820 176.300 -0.033 0.000 1.102 73 D CA -0.097 53.966 54.000 0.105 0.000 0.901 73 D CB 0.423 41.274 40.800 0.085 0.000 1.026 73 D HN 0.166 nan 8.370 nan 0.000 0.515 74 I N 1.396 121.914 120.570 -0.087 0.000 2.315 74 I HA 0.281 4.434 4.170 -0.029 0.000 0.291 74 I C 1.237 177.200 176.117 -0.258 0.000 1.006 74 I CA -0.600 60.544 61.300 -0.260 0.000 1.265 74 I CB 1.899 39.574 38.000 -0.542 0.000 1.387 74 I HN 0.459 nan 8.210 nan 0.000 0.475 75 A N 5.111 127.794 122.820 -0.228 0.000 2.147 75 A HA 0.151 4.453 4.320 -0.029 0.000 0.211 75 A C 0.683 177.984 177.584 -0.471 0.000 1.160 75 A CA 0.570 52.468 52.037 -0.231 0.000 0.781 75 A CB -0.015 18.888 19.000 -0.161 0.000 0.842 75 A HN 0.698 nan 8.150 nan 0.000 0.475 76 N N -1.432 117.015 118.700 -0.422 0.000 2.697 76 N HA 0.189 4.911 4.740 -0.029 0.000 0.271 76 N C -0.748 174.613 175.510 -0.249 0.000 1.149 76 N CA -0.425 52.377 53.050 -0.414 0.000 0.939 76 N CB 0.343 38.675 38.487 -0.260 0.000 1.534 76 N HN 0.036 nan 8.380 nan 0.000 0.556 77 Y N 1.364 121.601 120.300 -0.105 0.000 2.497 77 Y HA 0.054 4.586 4.550 -0.029 0.000 0.292 77 Y C 1.258 177.280 175.900 0.204 0.000 1.137 77 Y CA 0.982 59.037 58.100 -0.076 0.000 1.285 77 Y CB 0.405 38.824 38.460 -0.068 0.000 0.991 77 Y HN 0.546 nan 8.280 nan 0.000 0.556 78 E N 0.012 120.259 120.200 0.078 0.000 2.501 78 E HA 0.097 4.429 4.350 -0.029 0.000 0.200 78 E C 0.124 176.650 176.600 -0.123 0.000 1.016 78 E CA -0.047 56.138 56.400 -0.358 0.000 0.921 78 E CB 0.430 29.701 29.700 -0.715 0.000 1.034 78 E HN 0.094 nan 8.360 nan 0.000 0.468 79 K N 1.196 121.697 120.400 0.169 0.000 2.507 79 K HA 0.276 4.579 4.320 -0.029 0.000 0.251 79 K C -0.825 175.981 176.600 0.344 0.000 0.943 79 K CA -0.588 55.809 56.287 0.183 0.000 0.794 79 K CB 1.971 34.507 32.500 0.060 0.000 1.188 79 K HN -0.160 nan 8.250 nan 0.000 0.428 80 V N 3.762 123.883 119.914 0.344 0.000 2.740 80 V HA 0.005 4.107 4.120 -0.029 0.000 0.303 80 V C 0.077 176.351 176.094 0.300 0.000 1.054 80 V CA -0.280 62.251 62.300 0.385 0.000 1.106 80 V CB 0.229 32.202 31.823 0.251 0.000 0.957 80 V HN 0.777 nan 8.190 nan 0.000 0.486 81 W N 8.077 129.445 121.300 0.115 0.000 2.417 81 W HA 0.210 4.853 4.660 -0.029 0.000 0.332 81 W C -1.768 174.679 176.519 -0.120 0.000 1.413 81 W CA -1.937 55.363 57.345 -0.075 0.000 1.299 81 W CB 0.280 29.595 29.460 -0.241 0.000 1.304 81 W HN 0.504 nan 8.180 nan 0.000 0.565 82 P HA -0.224 nan 4.420 nan 0.000 0.217 82 P C 1.591 178.541 177.300 -0.582 0.000 1.148 82 P CA 2.687 65.549 63.100 -0.397 0.000 0.828 82 P CB 0.144 31.629 31.700 -0.358 0.000 0.783 83 T N -2.077 111.774 114.554 -1.172 0.000 2.833 83 T HA -0.170 4.162 4.350 -0.029 0.000 0.269 83 T C 1.470 175.858 174.700 -0.520 0.000 1.054 83 T CA 1.290 62.720 62.100 -1.116 0.000 1.135 83 T CB -0.877 66.738 68.868 -2.089 0.000 0.869 83 T HN 0.288 nan 8.240 nan 0.000 0.466 84 Y N 0.770 120.895 120.300 -0.292 0.000 2.420 84 Y HA 0.320 4.853 4.550 -0.029 0.000 0.292 84 Y C 1.773 177.617 175.900 -0.093 0.000 1.119 84 Y CA -0.231 57.838 58.100 -0.052 0.000 1.229 84 Y CB 0.388 38.918 38.460 0.117 0.000 1.026 84 Y HN 0.398 nan 8.280 nan 0.000 0.554 85 G N -0.267 108.541 108.800 0.013 0.000 2.350 85 G HA2 0.123 4.066 3.960 -0.029 0.000 0.282 85 G HA3 0.123 4.066 3.960 -0.029 0.000 0.282 85 G C -0.962 173.901 174.900 -0.062 0.000 1.314 85 G CA -0.516 44.556 45.100 -0.046 0.000 0.915 85 G HN 0.049 nan 8.290 nan 0.000 0.499 86 T N -1.775 112.726 114.554 -0.088 0.000 2.912 86 T HA 0.494 4.827 4.350 -0.029 0.000 0.280 86 T C 1.220 175.817 174.700 -0.172 0.000 0.989 86 T CA 0.216 62.255 62.100 -0.102 0.000 0.995 86 T CB 1.531 70.338 68.868 -0.101 0.000 1.077 86 T HN 0.365 nan 8.240 nan 0.000 0.531 87 N N 0.459 119.029 118.700 -0.216 0.000 2.104 87 N HA -0.105 4.618 4.740 -0.029 0.000 0.190 87 N C 1.690 176.605 175.510 -0.991 0.000 1.024 87 N CA 1.372 54.100 53.050 -0.536 0.000 0.853 87 N CB -0.520 37.726 38.487 -0.401 0.000 1.008 87 N HN 0.829 nan 8.380 nan 0.000 0.424 88 E N 1.082 120.991 120.200 -0.485 0.000 2.110 88 E HA -0.149 4.183 4.350 -0.029 0.000 0.193 88 E C 0.967 177.444 176.600 -0.204 0.000 0.988 88 E CA 1.274 57.522 56.400 -0.253 0.000 0.804 88 E CB -0.295 29.378 29.700 -0.045 0.000 0.745 88 E HN 0.253 nan 8.360 nan 0.000 0.458 89 D N -0.364 119.917 120.400 -0.198 0.000 2.123 89 D HA -0.176 4.446 4.640 -0.029 0.000 0.196 89 D C 2.006 178.199 176.300 -0.179 0.000 0.992 89 D CA 1.324 55.237 54.000 -0.145 0.000 0.833 89 D CB -0.728 40.000 40.800 -0.121 0.000 0.954 89 D HN 0.320 nan 8.370 nan 0.000 0.455 90 C N -0.017 119.110 119.300 -0.288 0.000 2.453 90 C HA -0.100 4.342 4.460 -0.029 0.000 0.277 90 C C 2.745 177.663 174.990 -0.120 0.000 1.262 90 C CA 0.261 59.111 59.018 -0.280 0.000 1.718 90 C CB -1.551 26.019 27.740 -0.284 0.000 2.031 90 C HN 0.280 nan 8.230 nan 0.000 0.480 91 F N 1.435 121.355 119.950 -0.050 0.000 2.171 91 F HA -0.085 4.424 4.527 -0.029 0.000 0.300 91 F C 2.669 178.418 175.800 -0.085 0.000 1.090 91 F CA 0.877 58.843 58.000 -0.057 0.000 1.293 91 F CB -0.629 38.359 39.000 -0.019 0.000 1.013 91 F HN 0.299 nan 8.300 nan 0.000 0.486 92 A N 0.299 123.168 122.820 0.082 0.000 1.930 92 A HA -0.163 4.139 4.320 -0.029 0.000 0.217 92 A C 2.028 179.595 177.584 -0.029 0.000 1.175 92 A CA 1.306 53.356 52.037 0.022 0.000 0.627 92 A CB -0.853 18.149 19.000 0.003 0.000 0.815 92 A HN 0.364 nan 8.150 nan 0.000 0.443 93 L N -0.003 121.178 121.223 -0.070 0.000 2.056 93 L HA -0.077 4.246 4.340 -0.029 0.000 0.207 93 L C 2.201 178.976 176.870 -0.158 0.000 1.078 93 L CA 1.671 56.462 54.840 -0.082 0.000 0.749 93 L CB -0.407 41.602 42.059 -0.082 0.000 0.901 93 L HN 0.429 nan 8.230 nan 0.000 0.433 94 I N -0.487 119.879 120.570 -0.339 0.000 2.226 94 I HA -0.304 3.849 4.170 -0.029 0.000 0.245 94 I C 2.536 178.416 176.117 -0.395 0.000 1.100 94 I CA 1.727 62.652 61.300 -0.626 0.000 1.374 94 I CB -0.398 37.195 38.000 -0.678 0.000 1.057 94 I HN 0.430 nan 8.210 nan 0.000 0.413 95 E N 1.371 121.485 120.200 -0.144 0.000 2.077 95 E HA -0.289 4.044 4.350 -0.029 0.000 0.193 95 E C 2.243 178.840 176.600 -0.005 0.000 0.989 95 E CA 1.328 57.718 56.400 -0.016 0.000 0.800 95 E CB 0.036 29.753 29.700 0.028 0.000 0.746 95 E HN 0.300 nan 8.360 nan 0.000 0.452 96 K N -0.316 120.070 120.400 -0.023 0.000 2.057 96 K HA -0.123 4.179 4.320 -0.029 0.000 0.207 96 K C 2.044 178.651 176.600 0.012 0.000 1.049 96 K CA 1.753 58.041 56.287 0.002 0.000 0.931 96 K CB -0.046 32.455 32.500 0.001 0.000 0.714 96 K HN 0.093 nan 8.250 nan 0.000 0.440 97 T N -0.048 114.498 114.554 -0.014 0.000 2.652 97 T HA -0.157 4.175 4.350 -0.029 0.000 0.267 97 T C 1.468 176.196 174.700 0.046 0.000 1.039 97 T CA 1.718 63.828 62.100 0.017 0.000 1.153 97 T CB -0.476 68.428 68.868 0.059 0.000 0.863 97 T HN 0.471 nan 8.240 nan 0.000 0.428 98 H N 0.715 119.797 119.070 0.020 0.000 2.352 98 H HA 0.016 4.554 4.556 -0.029 0.000 0.299 98 H C 2.371 177.687 175.328 -0.020 0.000 1.097 98 H CA 0.962 57.002 56.048 -0.014 0.000 1.311 98 H CB 0.086 29.831 29.762 -0.030 0.000 1.377 98 H HN 0.241 nan 8.280 nan 0.000 0.504 99 K N 0.523 120.992 120.400 0.115 0.000 2.365 99 K HA -0.040 4.262 4.320 -0.029 0.000 0.199 99 K C 1.485 178.107 176.600 0.036 0.000 1.045 99 K CA 0.447 56.768 56.287 0.056 0.000 0.962 99 K CB 0.221 32.745 32.500 0.039 0.000 0.759 99 K HN 0.296 nan 8.250 nan 0.000 0.469 100 L N -0.142 121.105 121.223 0.040 0.000 2.599 100 L HA 0.066 4.388 4.340 -0.029 0.000 0.230 100 L C 0.916 177.797 176.870 0.019 0.000 1.141 100 L CA 0.260 55.116 54.840 0.026 0.000 0.877 100 L CB 0.047 42.122 42.059 0.027 0.000 1.009 100 L HN 0.377 nan 8.230 nan 0.000 0.447 101 G N 0.147 108.962 108.800 0.025 0.000 2.149 101 G HA2 -0.269 3.674 3.960 -0.029 0.000 0.235 101 G HA3 -0.269 3.674 3.960 -0.029 0.000 0.235 101 G C 0.045 174.944 174.900 -0.002 0.000 1.018 101 G CA -0.034 45.068 45.100 0.003 0.000 0.728 101 G HN 0.241 nan 8.290 nan 0.000 0.508 102 M N -0.258 119.360 119.600 0.030 0.000 2.598 102 M HA 0.502 4.965 4.480 -0.029 0.000 0.317 102 M C 0.350 176.690 176.300 0.067 0.000 1.179 102 M CA -0.885 54.424 55.300 0.015 0.000 0.936 102 M CB 1.776 34.386 32.600 0.017 0.000 1.713 102 M HN -0.082 nan 8.290 nan 0.000 0.460 103 K N 1.136 121.522 120.400 -0.023 0.000 2.090 103 K HA 0.546 4.848 4.320 -0.029 0.000 0.249 103 K C -1.445 175.252 176.600 0.162 0.000 0.995 103 K CA -0.302 55.987 56.287 0.003 0.000 0.914 103 K CB 1.547 33.839 32.500 -0.348 0.000 1.057 103 K HN 0.584 nan 8.250 nan 0.000 0.462 104 F N 2.519 122.528 119.950 0.098 0.000 2.536 104 F HA 0.398 4.908 4.527 -0.028 0.000 0.322 104 F C -0.661 175.277 175.800 0.230 0.000 1.144 104 F CA -0.982 57.092 58.000 0.124 0.000 0.924 104 F CB 0.879 39.855 39.000 -0.040 0.000 1.181 104 F HN 0.422 nan 8.300 nan 0.000 0.438 105 I N 2.673 123.305 120.570 0.103 0.000 2.646 105 I HA 0.702 4.854 4.170 -0.029 0.000 0.299 105 I C -0.914 175.229 176.117 0.042 0.000 1.036 105 I CA -0.473 60.934 61.300 0.178 0.000 1.074 105 I CB 2.188 40.368 38.000 0.300 0.000 1.258 105 I HN 0.512 nan 8.210 nan 0.000 0.430 106 T N 1.960 116.592 114.554 0.131 0.000 2.950 106 T HA 0.260 4.593 4.350 -0.029 0.000 0.288 106 T C -0.956 173.893 174.700 0.248 0.000 1.035 106 T CA -0.408 61.814 62.100 0.203 0.000 1.028 106 T CB 1.385 70.381 68.868 0.214 0.000 1.109 106 T HN 0.752 nan 8.240 nan 0.000 0.514 107 D N 2.607 123.153 120.400 0.243 0.000 2.280 107 D HA 0.267 4.889 4.640 -0.029 0.000 0.243 107 D C -0.877 175.594 176.300 0.286 0.000 1.129 107 D CA -0.364 53.804 54.000 0.279 0.000 0.848 107 D CB 0.954 41.949 40.800 0.324 0.000 1.107 107 D HN 0.263 nan 8.370 nan 0.000 0.471 108 L N 5.417 126.791 121.223 0.251 0.000 2.264 108 L HA 0.291 4.613 4.340 -0.029 0.000 0.287 108 L C -1.105 175.836 176.870 0.119 0.000 1.039 108 L CA -0.512 54.417 54.840 0.149 0.000 0.829 108 L CB 1.249 43.339 42.059 0.051 0.000 1.211 108 L HN 0.096 nan 8.230 nan 0.000 0.427 109 V N 7.612 127.585 119.914 0.098 0.000 2.250 109 V HA 0.285 4.387 4.120 -0.029 0.000 0.268 109 V C 0.631 176.749 176.094 0.040 0.000 1.043 109 V CA -0.071 62.278 62.300 0.083 0.000 0.814 109 V CB 0.544 32.428 31.823 0.102 0.000 1.072 109 V HN 0.788 nan 8.190 nan 0.000 0.451 110 I N -0.262 120.317 120.570 0.016 0.000 4.160 110 I HA 0.329 4.482 4.170 -0.029 0.000 0.325 110 I C 1.363 177.549 176.117 0.116 0.000 1.455 110 I CA 0.060 61.373 61.300 0.021 0.000 1.142 110 I CB 0.232 38.182 38.000 -0.084 0.000 1.262 110 I HN 0.444 nan 8.210 nan 0.000 0.483 111 N N 2.408 121.188 118.700 0.133 0.000 2.309 111 N HA -0.115 4.607 4.740 -0.029 0.000 0.182 111 N C 0.005 175.714 175.510 0.330 0.000 1.018 111 N CA 1.077 54.309 53.050 0.304 0.000 0.876 111 N CB 0.210 38.934 38.487 0.395 0.000 0.972 111 N HN 0.692 nan 8.380 nan 0.000 0.434 112 H N -1.939 117.309 119.070 0.297 0.000 3.014 112 H HA 0.387 4.925 4.556 -0.030 0.000 0.337 112 H C -0.797 174.695 175.328 0.275 0.000 1.320 112 H CA -0.926 55.297 56.048 0.293 0.000 1.128 112 H CB 1.146 31.058 29.762 0.250 0.000 1.862 112 H HN 0.171 nan 8.280 nan 0.000 0.536 113 C N -0.331 119.205 119.300 0.395 0.000 3.108 113 C HA 0.750 5.192 4.460 -0.029 0.000 0.321 113 C C 0.751 175.831 174.990 0.151 0.000 1.357 113 C CA -0.785 58.373 59.018 0.233 0.000 1.562 113 C CB 1.351 29.198 27.740 0.180 0.000 2.003 113 C HN 0.909 nan 8.230 nan 0.000 0.460 114 S N 0.595 116.328 115.700 0.055 0.000 2.572 114 S HA 0.260 4.713 4.470 -0.029 0.000 0.279 114 S C 1.426 175.978 174.600 -0.081 0.000 1.341 114 S CA 0.300 58.496 58.200 -0.005 0.000 1.043 114 S CB 0.601 63.787 63.200 -0.023 0.000 0.887 114 S HN 1.532 nan 8.310 nan 0.000 0.516 115 S N 2.880 118.453 115.700 -0.213 0.000 2.500 115 S HA -0.007 4.445 4.470 -0.029 0.000 0.239 115 S C 1.012 175.661 174.600 0.082 0.000 0.989 115 S CA 0.475 58.498 58.200 -0.294 0.000 0.951 115 S CB -0.234 62.767 63.200 -0.332 0.000 0.759 115 S HN 0.771 nan 8.310 nan 0.000 0.523 116 E N 0.802 121.028 120.200 0.043 0.000 2.478 116 E HA 0.072 4.405 4.350 -0.029 0.000 0.194 116 E C 0.334 176.955 176.600 0.035 0.000 1.045 116 E CA 0.064 56.491 56.400 0.045 0.000 0.868 116 E CB -0.345 29.355 29.700 -0.000 0.000 0.885 116 E HN 0.654 nan 8.360 nan 0.000 0.505 117 H N 2.083 121.138 119.070 -0.025 0.000 2.897 117 H HA -0.020 4.519 4.556 -0.029 0.000 0.347 117 H C 1.128 176.462 175.328 0.010 0.000 1.068 117 H CA 0.486 56.486 56.048 -0.079 0.000 1.426 117 H CB 0.971 30.671 29.762 -0.104 0.000 1.410 117 H HN -0.059 nan 8.280 nan 0.000 0.597 118 E N 3.772 123.942 120.200 -0.050 0.000 2.171 118 E HA -0.211 4.121 4.350 -0.029 0.000 0.197 118 E C 2.015 178.838 176.600 0.371 0.000 0.997 118 E CA 0.844 57.309 56.400 0.107 0.000 0.810 118 E CB -0.087 29.607 29.700 -0.010 0.000 0.738 118 E HN 0.696 nan 8.360 nan 0.000 0.467 119 W N 0.067 121.699 121.300 0.552 0.000 2.338 119 W HA -0.145 4.497 4.660 -0.030 0.000 0.304 119 W C 2.240 178.968 176.519 0.349 0.000 1.212 119 W CA 0.336 57.889 57.345 0.347 0.000 1.264 119 W CB -1.449 28.257 29.460 0.410 0.000 1.142 119 W HN 0.075 nan 8.180 nan 0.000 0.512 120 F N 1.299 121.480 119.950 0.384 0.000 2.234 120 F HA -0.070 4.439 4.527 -0.029 0.000 0.296 120 F C 2.210 177.990 175.800 -0.033 0.000 1.089 120 F CA 1.557 59.496 58.000 -0.101 0.000 1.343 120 F CB -0.347 38.392 39.000 -0.435 0.000 1.040 120 F HN -0.255 nan 8.300 nan 0.000 0.498 121 K N 0.052 120.502 120.400 0.083 0.000 2.063 121 K HA -0.267 4.035 4.320 -0.029 0.000 0.208 121 K C 2.086 178.625 176.600 -0.103 0.000 1.048 121 K CA 1.947 58.219 56.287 -0.024 0.000 0.928 121 K CB -0.350 32.168 32.500 0.029 0.000 0.713 121 K HN 0.411 nan 8.250 nan 0.000 0.442 122 E N 0.609 120.779 120.200 -0.050 0.000 2.028 122 E HA -0.169 4.164 4.350 -0.029 0.000 0.191 122 E C 2.154 178.648 176.600 -0.176 0.000 0.988 122 E CA 1.120 57.460 56.400 -0.101 0.000 0.799 122 E CB -0.014 29.639 29.700 -0.079 0.000 0.755 122 E HN 0.112 nan 8.360 nan 0.000 0.447 123 S N 0.620 116.230 115.700 -0.150 0.000 2.374 123 S HA -0.234 4.218 4.470 -0.029 0.000 0.227 123 S C 2.069 176.447 174.600 -0.370 0.000 1.037 123 S CA 1.903 60.023 58.200 -0.134 0.000 1.024 123 S CB -0.421 62.901 63.200 0.204 0.000 0.861 123 S HN 0.435 nan 8.310 nan 0.000 0.456 124 R N 0.734 120.910 120.500 -0.540 0.000 2.307 124 R HA 0.102 4.424 4.340 -0.029 0.000 0.199 124 R C 2.040 178.077 176.300 -0.439 0.000 1.000 124 R CA 1.308 57.054 56.100 -0.590 0.000 1.023 124 R CB -0.603 29.353 30.300 -0.573 0.000 0.908 124 R HN 0.504 nan 8.270 nan 0.000 0.473 125 S N -0.102 115.401 115.700 -0.328 0.000 2.453 125 S HA -0.042 4.411 4.470 -0.029 0.000 0.231 125 S C 0.746 175.206 174.600 -0.233 0.000 1.005 125 S CA 0.237 58.299 58.200 -0.230 0.000 0.949 125 S CB -0.136 62.962 63.200 -0.169 0.000 0.774 125 S HN 0.558 nan 8.310 nan 0.000 0.510 126 S N -0.712 114.810 115.700 -0.296 0.000 2.636 126 S HA 0.450 4.902 4.470 -0.029 0.000 0.266 126 S C -0.500 173.902 174.600 -0.331 0.000 1.147 126 S CA -1.044 56.998 58.200 -0.262 0.000 0.815 126 S CB 0.876 63.967 63.200 -0.182 0.000 1.119 126 S HN 0.062 nan 8.310 nan 0.000 0.470 127 K N 0.416 120.659 120.400 -0.262 0.000 2.426 127 K HA 0.117 4.420 4.320 -0.029 0.000 0.193 127 K C 1.134 177.633 176.600 -0.169 0.000 1.028 127 K CA 1.112 57.251 56.287 -0.248 0.000 1.047 127 K CB -0.026 32.369 32.500 -0.174 0.000 0.821 127 K HN 0.821 nan 8.250 nan 0.000 0.513 128 T N -1.759 112.705 114.554 -0.149 0.000 3.010 128 T HA 0.013 4.345 4.350 -0.029 0.000 0.257 128 T C 0.586 175.222 174.700 -0.107 0.000 1.020 128 T CA -0.655 61.382 62.100 -0.105 0.000 0.938 128 T CB -0.255 68.562 68.868 -0.085 0.000 1.049 128 T HN 0.102 nan 8.240 nan 0.000 0.522 129 N N 2.328 120.946 118.700 -0.138 0.000 2.415 129 N HA 0.101 4.823 4.740 -0.029 0.000 0.248 129 N C -2.109 173.313 175.510 -0.146 0.000 1.271 129 N CA -1.129 51.836 53.050 -0.142 0.000 0.913 129 N CB 0.961 39.348 38.487 -0.167 0.000 1.129 129 N HN -0.079 nan 8.380 nan 0.000 0.444 130 P HA -0.063 nan 4.420 nan 0.000 0.223 130 P C 0.399 177.522 177.300 -0.294 0.000 1.144 130 P CA 1.489 64.485 63.100 -0.172 0.000 0.783 130 P CB 0.184 31.780 31.700 -0.174 0.000 0.771 131 K N -1.316 118.829 120.400 -0.425 0.000 2.399 131 K HA 0.156 4.458 4.320 -0.029 0.000 0.204 131 K C 1.698 178.210 176.600 -0.146 0.000 1.023 131 K CA -0.252 55.612 56.287 -0.705 0.000 1.127 131 K CB 0.242 32.181 32.500 -0.937 0.000 0.856 131 K HN -0.175 nan 8.250 nan 0.000 0.514 132 R N 1.958 122.422 120.500 -0.059 0.000 2.096 132 R HA -0.133 4.190 4.340 -0.029 0.000 0.240 132 R C 0.654 177.142 176.300 0.313 0.000 1.139 132 R CA 1.793 57.920 56.100 0.045 0.000 0.952 132 R CB -0.141 30.109 30.300 -0.083 0.000 0.854 132 R HN 0.058 nan 8.270 nan 0.000 0.436 133 D N -1.121 119.427 120.400 0.246 0.000 2.370 133 D HA -0.011 4.611 4.640 -0.029 0.000 0.230 133 D C 0.257 176.676 176.300 0.198 0.000 1.143 133 D CA 0.102 54.246 54.000 0.240 0.000 0.834 133 D CB -0.226 40.653 40.800 0.131 0.000 0.944 133 D HN 0.293 nan 8.370 nan 0.000 0.504 134 W N -0.021 121.207 121.300 -0.120 0.000 3.047 134 W HA 0.166 4.808 4.660 -0.029 0.000 0.250 134 W C 0.268 176.295 176.519 -0.820 0.000 1.314 134 W CA -0.150 56.902 57.345 -0.488 0.000 1.540 134 W CB -0.281 28.855 29.460 -0.539 0.000 1.127 134 W HN -0.148 nan 8.180 nan 0.000 0.679 135 F N -2.083 117.985 119.950 0.197 0.000 2.706 135 F HA 0.445 4.954 4.527 -0.029 0.000 0.328 135 F C -0.719 175.048 175.800 -0.055 0.000 1.123 135 F CA -1.756 56.304 58.000 0.100 0.000 0.978 135 F CB 0.572 39.725 39.000 0.256 0.000 1.404 135 F HN -0.545 nan 8.300 nan 0.000 0.497 136 F N 0.980 121.078 119.950 0.247 0.000 2.334 136 F HA 0.324 4.833 4.527 -0.028 0.000 0.367 136 F C -1.083 174.858 175.800 0.235 0.000 1.115 136 F CA -0.748 57.402 58.000 0.249 0.000 1.116 136 F CB 0.428 39.550 39.000 0.202 0.000 1.230 136 F HN 0.183 nan 8.300 nan 0.000 0.484 137 W N 4.425 126.057 121.300 0.553 0.000 2.475 137 W HA 0.707 5.350 4.660 -0.028 0.000 0.317 137 W C -0.185 176.561 176.519 0.378 0.000 1.046 137 W CA -0.748 56.884 57.345 0.477 0.000 1.215 137 W CB 1.333 30.976 29.460 0.304 0.000 1.335 137 W HN 0.133 nan 8.180 nan 0.000 0.471 138 R N 3.087 123.928 120.500 0.569 0.000 2.651 138 R HA 0.439 4.762 4.340 -0.029 0.000 0.278 138 R C -2.680 173.773 176.300 0.255 0.000 1.010 138 R CA -2.275 53.991 56.100 0.277 0.000 0.896 138 R CB 1.447 31.746 30.300 -0.000 0.000 1.211 138 R HN 0.181 nan 8.270 nan 0.000 0.456 139 P HA 0.200 nan 4.420 nan 0.000 0.272 139 P C -2.460 174.950 177.300 0.182 0.000 1.240 139 P CA -1.406 61.810 63.100 0.194 0.000 0.791 139 P CB -0.376 31.398 31.700 0.123 0.000 0.978 140 P HA 0.022 nan 4.420 nan 0.000 0.267 140 P C 1.084 178.329 177.300 -0.092 0.000 1.200 140 P CA 0.171 63.349 63.100 0.129 0.000 0.772 140 P CB 0.322 31.948 31.700 -0.123 0.000 0.855 141 K N 1.392 121.671 120.400 -0.200 0.000 2.147 141 K HA -0.024 4.278 4.320 -0.029 0.000 0.205 141 K C 0.887 177.410 176.600 -0.128 0.000 1.049 141 K CA 1.502 57.683 56.287 -0.177 0.000 0.936 141 K CB -0.224 32.148 32.500 -0.215 0.000 0.722 141 K HN 0.737 nan 8.250 nan 0.000 0.446 142 G N -1.738 106.948 108.800 -0.190 0.000 2.335 142 G HA2 0.235 4.177 3.960 -0.029 0.000 0.291 142 G HA3 0.235 4.177 3.960 -0.029 0.000 0.291 142 G C -1.944 172.731 174.900 -0.375 0.000 1.261 142 G CA -0.887 44.128 45.100 -0.141 0.000 0.871 142 G HN 0.059 nan 8.290 nan 0.000 0.491 143 Y N 0.987 121.283 120.300 -0.007 0.000 2.462 143 Y HA 0.528 5.061 4.550 -0.029 0.000 0.346 143 Y C 0.175 176.065 175.900 -0.017 0.000 0.976 143 Y CA -0.554 57.536 58.100 -0.017 0.000 1.044 143 Y CB 2.065 40.510 38.460 -0.024 0.000 1.230 143 Y HN 0.814 nan 8.280 nan 0.000 0.455 144 D N 0.499 120.965 120.400 0.110 0.000 2.433 144 D HA 0.329 4.952 4.640 -0.029 0.000 0.255 144 D C 1.041 177.376 176.300 0.060 0.000 1.226 144 D CA -0.235 53.799 54.000 0.056 0.000 1.015 144 D CB 0.618 41.434 40.800 0.026 0.000 1.091 144 D HN 0.558 nan 8.370 nan 0.000 0.527 145 A N -0.539 122.299 122.820 0.030 0.000 2.070 145 A HA -0.149 4.153 4.320 -0.029 0.000 0.220 145 A C 1.627 179.224 177.584 0.021 0.000 1.159 145 A CA 1.307 53.356 52.037 0.021 0.000 0.656 145 A CB -0.693 18.311 19.000 0.007 0.000 0.800 145 A HN 0.565 nan 8.150 nan 0.000 0.453 146 E N -1.695 118.521 120.200 0.027 0.000 2.479 146 E HA 0.330 4.663 4.350 -0.029 0.000 0.193 146 E C 1.186 177.806 176.600 0.032 0.000 1.049 146 E CA 0.699 57.114 56.400 0.025 0.000 0.870 146 E CB 0.113 29.827 29.700 0.024 0.000 0.944 146 E HN 0.694 nan 8.360 nan 0.000 0.492 147 G N 0.853 109.686 108.800 0.054 0.000 2.175 147 G HA2 -0.302 3.640 3.960 -0.029 0.000 0.244 147 G HA3 -0.302 3.640 3.960 -0.029 0.000 0.244 147 G C 0.054 175.037 174.900 0.139 0.000 0.982 147 G CA -0.074 45.065 45.100 0.065 0.000 0.641 147 G HN 0.201 nan 8.290 nan 0.000 0.527 148 K N 1.799 122.269 120.400 0.117 0.000 2.218 148 K HA 0.433 4.735 4.320 -0.029 0.000 0.276 148 K C -2.212 174.426 176.600 0.064 0.000 1.022 148 K CA -1.668 54.668 56.287 0.081 0.000 0.946 148 K CB 1.386 33.912 32.500 0.044 0.000 1.000 148 K HN 0.093 nan 8.250 nan 0.000 0.468 149 P HA 0.049 nan 4.420 nan 0.000 0.268 149 P C -0.500 176.757 177.300 -0.072 0.000 1.205 149 P CA 0.250 63.102 63.100 -0.414 0.000 0.771 149 P CB 0.506 31.736 31.700 -0.784 0.000 0.858 150 I N 5.144 125.615 120.570 -0.165 0.000 2.353 150 I HA 0.248 4.401 4.170 -0.029 0.000 0.293 150 I C -1.718 174.163 176.117 -0.392 0.000 0.992 150 I CA -2.780 58.432 61.300 -0.147 0.000 1.268 150 I CB 1.424 39.335 38.000 -0.148 0.000 1.387 150 I HN 0.179 nan 8.210 nan 0.000 0.478 151 P HA 0.119 nan 4.420 nan 0.000 0.271 151 P C -2.338 174.358 177.300 -1.006 0.000 1.233 151 P CA -1.306 60.928 63.100 -1.443 0.000 0.789 151 P CB 0.046 31.163 31.700 -0.971 0.000 0.951 152 P HA -0.132 nan 4.420 nan 0.000 0.218 152 P C 0.265 177.180 177.300 -0.643 0.000 1.148 152 P CA 1.758 64.291 63.100 -0.945 0.000 0.822 152 P CB -0.006 30.902 31.700 -1.320 0.000 0.784 153 N N -2.592 115.737 118.700 -0.618 0.000 3.204 153 N HA 0.076 4.798 4.740 -0.029 0.000 0.285 153 N C -0.269 175.241 175.510 0.000 0.000 1.536 153 N CA -0.839 52.037 53.050 -0.290 0.000 0.832 153 N CB -0.616 37.598 38.487 -0.455 0.000 1.645 153 N HN -0.288 nan 8.380 nan 0.000 0.586 154 N N -1.387 117.415 118.700 0.171 0.000 2.313 154 N HA 0.082 4.804 4.740 -0.029 0.000 0.207 154 N C -0.988 174.908 175.510 0.642 0.000 1.141 154 N CA -0.400 52.898 53.050 0.413 0.000 0.830 154 N CB -0.298 38.325 38.487 0.227 0.000 1.008 154 N HN 0.421 nan 8.380 nan 0.000 0.481 155 W N 1.723 123.208 121.300 0.308 0.000 2.181 155 W HA 0.286 4.929 4.660 -0.027 0.000 0.335 155 W C 0.998 177.562 176.519 0.074 0.000 1.310 155 W CA -0.989 56.452 57.345 0.160 0.000 1.226 155 W CB 0.268 29.778 29.460 0.083 0.000 1.155 155 W HN -0.077 nan 8.180 nan 0.000 0.565 156 K N 2.096 122.622 120.400 0.210 0.000 2.172 156 K HA 0.278 4.580 4.320 -0.029 0.000 0.276 156 K C 0.394 176.914 176.600 -0.133 0.000 1.013 156 K CA -0.381 55.925 56.287 0.032 0.000 0.913 156 K CB 1.109 33.635 32.500 0.043 0.000 1.055 156 K HN 0.383 nan 8.250 nan 0.000 0.461 157 S N 2.784 118.373 115.700 -0.186 0.000 2.572 157 S HA 0.010 4.463 4.470 -0.029 0.000 0.279 157 S C 0.910 175.379 174.600 -0.218 0.000 1.341 157 S CA -0.083 57.982 58.200 -0.225 0.000 1.043 157 S CB 0.277 63.368 63.200 -0.180 0.000 0.887 157 S HN 0.597 nan 8.310 nan 0.000 0.516 158 Y N 2.627 122.609 120.300 -0.530 0.000 2.384 158 Y HA -0.055 4.477 4.550 -0.029 0.000 0.289 158 Y C 1.073 176.956 175.900 -0.027 0.000 1.152 158 Y CA 1.344 59.191 58.100 -0.422 0.000 1.258 158 Y CB -0.143 37.790 38.460 -0.879 0.000 0.979 158 Y HN 0.669 nan 8.280 nan 0.000 0.549 159 F N -0.694 119.345 119.950 0.148 0.000 2.664 159 F HA 0.495 5.004 4.527 -0.030 0.000 0.303 159 F C 1.158 177.032 175.800 0.124 0.000 1.092 159 F CA -0.159 57.950 58.000 0.181 0.000 1.305 159 F CB -0.088 39.016 39.000 0.173 0.000 1.054 159 F HN -0.095 nan 8.300 nan 0.000 0.565 160 G N -0.426 108.494 108.800 0.200 0.000 2.650 160 G HA2 0.457 4.399 3.960 -0.029 0.000 0.686 160 G HA3 0.457 4.399 3.960 -0.029 0.000 0.686 160 G C 0.038 174.931 174.900 -0.012 0.000 1.205 160 G CA -0.455 44.699 45.100 0.090 0.000 0.781 160 G HN 1.080 nan 8.290 nan 0.000 0.648 161 G N -0.469 108.297 108.800 -0.057 0.000 2.698 161 G HA2 0.273 4.215 3.960 -0.029 0.000 0.233 161 G HA3 0.273 4.215 3.960 -0.029 0.000 0.233 161 G C 0.694 175.124 174.900 -0.783 0.000 1.352 161 G CA 0.862 45.782 45.100 -0.301 0.000 0.879 161 G HN 2.439 nan 8.290 nan 0.000 0.567 162 S N -0.324 114.603 115.700 -1.288 0.000 2.572 162 S HA 0.517 4.969 4.470 -0.029 0.000 0.279 162 S C 1.441 175.738 174.600 -0.504 0.000 1.341 162 S CA 0.851 58.288 58.200 -1.272 0.000 1.043 162 S CB 0.889 63.281 63.200 -1.347 0.000 0.887 162 S HN 2.183 nan 8.310 nan 0.000 0.516 163 A N 4.331 126.960 122.820 -0.318 0.000 2.359 163 A HA 0.335 4.637 4.320 -0.029 0.000 0.240 163 A C -0.472 176.823 177.584 -0.481 0.000 1.306 163 A CA -0.534 51.316 52.037 -0.311 0.000 0.898 163 A CB -0.363 18.502 19.000 -0.226 0.000 0.956 163 A HN 0.760 nan 8.150 nan 0.000 0.497 164 W N -2.100 119.047 121.300 -0.254 0.000 2.950 164 W HA 0.575 5.217 4.660 -0.029 0.000 0.340 164 W C -0.324 176.129 176.519 -0.111 0.000 1.139 164 W CA -0.332 56.900 57.345 -0.188 0.000 1.188 164 W CB 1.587 30.889 29.460 -0.263 0.000 1.426 164 W HN -0.118 nan 8.180 nan 0.000 0.531 165 T N 2.586 117.163 114.554 0.038 0.000 2.848 165 T HA 0.353 4.686 4.350 -0.029 0.000 0.285 165 T C -1.397 173.314 174.700 0.018 0.000 0.995 165 T CA -0.555 61.495 62.100 -0.082 0.000 0.970 165 T CB 0.864 69.433 68.868 -0.499 0.000 0.976 165 T HN 0.156 nan 8.240 nan 0.000 0.441 166 F N 3.062 122.933 119.950 -0.131 0.000 2.427 166 F HA 0.400 4.909 4.527 -0.029 0.000 0.352 166 F C 0.337 176.112 175.800 -0.042 0.000 1.100 166 F CA -1.113 56.613 58.000 -0.456 0.000 1.191 166 F CB 0.653 39.259 39.000 -0.657 0.000 1.128 166 F HN 0.472 nan 8.300 nan 0.000 0.533 167 D N 4.914 125.006 120.400 -0.513 0.000 2.373 167 D HA 0.148 4.771 4.640 -0.029 0.000 0.227 167 D C 0.772 176.691 176.300 -0.635 0.000 1.091 167 D CA -0.172 53.693 54.000 -0.226 0.000 0.840 167 D CB 0.865 41.799 40.800 0.223 0.000 1.060 167 D HN 0.495 nan 8.370 nan 0.000 0.502 168 E N 3.166 123.199 120.200 -0.279 0.000 2.077 168 E HA -0.207 4.126 4.350 -0.029 0.000 0.193 168 E C 1.447 177.971 176.600 -0.127 0.000 0.989 168 E CA 0.850 57.171 56.400 -0.132 0.000 0.800 168 E CB 0.049 29.785 29.700 0.060 0.000 0.746 168 E HN 0.581 nan 8.360 nan 0.000 0.452 169 K N 0.445 120.777 120.400 -0.112 0.000 2.002 169 K HA -0.120 4.182 4.320 -0.029 0.000 0.209 169 K C 2.018 178.532 176.600 -0.142 0.000 1.048 169 K CA 2.017 58.243 56.287 -0.101 0.000 0.930 169 K CB -0.069 32.373 32.500 -0.097 0.000 0.714 169 K HN 0.190 nan 8.250 nan 0.000 0.438 170 T N -1.870 112.555 114.554 -0.215 0.000 3.086 170 T HA 0.079 4.412 4.350 -0.029 0.000 0.250 170 T C 0.135 174.717 174.700 -0.197 0.000 1.074 170 T CA -0.206 61.751 62.100 -0.238 0.000 0.988 170 T CB 0.353 68.985 68.868 -0.393 0.000 0.988 170 T HN 0.250 nan 8.240 nan 0.000 0.530 171 Q N 0.384 120.020 119.800 -0.273 0.000 2.494 171 Q HA -0.139 4.184 4.340 -0.029 0.000 0.272 171 Q C -0.633 175.303 176.000 -0.106 0.000 1.145 171 Q CA 1.032 56.720 55.803 -0.193 0.000 0.943 171 Q CB -1.992 26.793 28.738 0.078 0.000 1.338 171 Q HN 0.803 nan 8.270 nan 0.000 0.492 172 E N -0.885 119.176 120.200 -0.231 0.000 2.369 172 E HA 0.595 4.927 4.350 -0.029 0.000 0.270 172 E C -0.640 176.055 176.600 0.158 0.000 0.909 172 E CA -0.804 55.675 56.400 0.131 0.000 0.775 172 E CB 1.117 31.012 29.700 0.326 0.000 1.270 172 E HN -0.038 nan 8.360 nan 0.000 0.445 173 F N 1.395 121.575 119.950 0.383 0.000 2.375 173 F HA 0.259 4.769 4.527 -0.029 0.000 0.333 173 F C 0.057 176.157 175.800 0.500 0.000 1.104 173 F CA -0.422 57.806 58.000 0.381 0.000 1.149 173 F CB 0.540 39.667 39.000 0.212 0.000 1.190 173 F HN 0.345 nan 8.300 nan 0.000 0.533 174 Y N 1.426 121.975 120.300 0.415 0.000 2.446 174 Y HA 0.688 5.221 4.550 -0.029 0.000 0.338 174 Y C -1.086 174.881 175.900 0.111 0.000 1.055 174 Y CA -1.977 56.117 58.100 -0.010 0.000 1.101 174 Y CB 0.770 38.755 38.460 -0.792 0.000 1.221 174 Y HN 0.475 nan 8.280 nan 0.000 0.460 175 L N 4.624 125.797 121.223 -0.083 0.000 2.367 175 L HA 0.502 4.825 4.340 -0.029 0.000 0.275 175 L C -0.904 175.837 176.870 -0.214 0.000 1.129 175 L CA -0.433 53.981 54.840 -0.709 0.000 0.839 175 L CB 0.283 41.821 42.059 -0.870 0.000 1.133 175 L HN 0.872 nan 8.230 nan 0.000 0.453 176 R N 4.306 124.616 120.500 -0.316 0.000 2.713 176 R HA 0.312 4.634 4.340 -0.029 0.000 0.282 176 R C -0.126 176.044 176.300 -0.217 0.000 1.472 176 R CA -0.499 55.524 56.100 -0.127 0.000 1.060 176 R CB -0.558 29.729 30.300 -0.022 0.000 1.237 176 R HN 0.655 nan 8.270 nan 0.000 0.484 177 L N 0.929 122.027 121.223 -0.208 0.000 2.191 177 L HA 0.005 4.328 4.340 -0.029 0.000 0.212 177 L C 0.483 176.946 176.870 -0.677 0.000 1.103 177 L CA 1.557 56.182 54.840 -0.358 0.000 0.769 177 L CB -0.307 41.560 42.059 -0.319 0.000 0.908 177 L HN 0.413 nan 8.230 nan 0.000 0.438 178 F N -0.934 118.796 119.950 -0.367 0.000 2.637 178 F HA 0.152 4.661 4.527 -0.030 0.000 0.187 178 F C 1.475 177.112 175.800 -0.271 0.000 1.055 178 F CA -0.741 56.891 58.000 -0.615 0.000 0.977 178 F CB -0.496 38.076 39.000 -0.714 0.000 2.212 178 F HN -0.048 nan 8.300 nan 0.000 0.645 179 C N 0.134 119.580 119.300 0.244 0.000 2.470 179 C HA 0.351 4.793 4.460 -0.029 0.000 0.350 179 C C 2.037 177.115 174.990 0.147 0.000 1.341 179 C CA -0.183 59.023 59.018 0.314 0.000 2.440 179 C CB 0.534 28.527 27.740 0.422 0.000 2.295 179 C HN 0.808 nan 8.230 nan 0.000 0.645 180 S N 0.110 115.889 115.700 0.132 0.000 2.442 180 S HA -0.149 4.304 4.470 -0.029 0.000 0.236 180 S C 1.147 175.843 174.600 0.160 0.000 1.007 180 S CA 1.659 59.918 58.200 0.100 0.000 0.965 180 S CB -1.268 61.990 63.200 0.097 0.000 0.773 180 S HN 1.277 nan 8.310 nan 0.000 0.504 181 T N -1.524 113.106 114.554 0.126 0.000 3.251 181 T HA 0.376 4.709 4.350 -0.029 0.000 0.259 181 T C 0.160 174.865 174.700 0.008 0.000 0.998 181 T CA -0.563 61.575 62.100 0.063 0.000 0.905 181 T CB -0.197 68.709 68.868 0.063 0.000 1.067 181 T HN 0.430 nan 8.240 nan 0.000 0.569 182 Q N 2.671 122.497 119.800 0.043 0.000 2.773 182 Q HA 0.276 4.598 4.340 -0.029 0.000 0.373 182 Q C -2.708 173.331 176.000 0.065 0.000 0.940 182 Q CA -2.235 53.598 55.803 0.050 0.000 1.015 182 Q CB 1.302 30.040 28.738 -0.000 0.000 1.349 182 Q HN 0.382 nan 8.270 nan 0.000 0.413 183 P HA -0.059 nan 4.420 nan 0.000 0.264 183 P C -0.630 176.885 177.300 0.359 0.000 1.193 183 P CA 0.120 63.217 63.100 -0.004 0.000 0.763 183 P CB 0.793 32.002 31.700 -0.818 0.000 0.810 184 D N 2.328 122.976 120.400 0.413 0.000 2.424 184 D HA 0.160 4.782 4.640 -0.029 0.000 0.244 184 D C 0.391 177.054 176.300 0.605 0.000 1.134 184 D CA 0.220 54.529 54.000 0.514 0.000 0.881 184 D CB 0.124 41.165 40.800 0.402 0.000 1.191 184 D HN 0.251 nan 8.370 nan 0.000 0.445 185 L N 2.627 124.100 121.223 0.417 0.000 2.397 185 L HA 0.152 4.475 4.340 -0.029 0.000 0.271 185 L C 0.695 177.625 176.870 0.101 0.000 1.148 185 L CA -0.390 54.462 54.840 0.020 0.000 0.825 185 L CB 0.404 42.413 42.059 -0.083 0.000 1.117 185 L HN 0.329 nan 8.230 nan 0.000 0.456 186 N N 1.857 120.340 118.700 -0.362 0.000 2.521 186 N HA 0.046 4.768 4.740 -0.029 0.000 0.236 186 N C 0.156 175.438 175.510 -0.381 0.000 1.067 186 N CA -0.222 52.524 53.050 -0.508 0.000 0.939 186 N CB 0.340 38.321 38.487 -0.844 0.000 1.201 186 N HN 0.407 nan 8.380 nan 0.000 0.511 187 W N 1.439 122.509 121.300 -0.383 0.000 2.721 187 W HA 0.058 4.702 4.660 -0.027 0.000 0.245 187 W C 1.463 177.717 176.519 -0.443 0.000 1.276 187 W CA -0.023 56.947 57.345 -0.625 0.000 1.342 187 W CB 0.253 29.169 29.460 -0.907 0.000 1.135 187 W HN 0.531 nan 8.180 nan 0.000 0.654 188 E N -0.268 119.941 120.200 0.015 0.000 2.268 188 E HA -0.118 4.214 4.350 -0.029 0.000 0.195 188 E C 0.650 177.190 176.600 -0.099 0.000 0.995 188 E CA 0.674 57.119 56.400 0.074 0.000 0.836 188 E CB -0.582 29.184 29.700 0.110 0.000 0.763 188 E HN 0.195 nan 8.360 nan 0.000 0.491 189 N N 1.703 120.229 118.700 -0.289 0.000 2.406 189 N HA -0.049 4.674 4.740 -0.029 0.000 0.251 189 N C 0.728 175.928 175.510 -0.516 0.000 1.069 189 N CA 0.167 52.993 53.050 -0.373 0.000 0.947 189 N CB 1.207 39.412 38.487 -0.470 0.000 1.111 189 N HN 0.051 nan 8.380 nan 0.000 0.497 190 E N 2.859 122.846 120.200 -0.355 0.000 2.150 190 E HA -0.169 4.163 4.350 -0.029 0.000 0.193 190 E C 0.261 176.552 176.600 -0.515 0.000 0.985 190 E CA 1.130 57.305 56.400 -0.374 0.000 0.814 190 E CB 0.318 29.903 29.700 -0.192 0.000 0.752 190 E HN 0.586 nan 8.360 nan 0.000 0.466 191 D N 0.315 120.423 120.400 -0.486 0.000 2.117 191 D HA -0.177 4.446 4.640 -0.029 0.000 0.197 191 D C 2.039 177.687 176.300 -1.087 0.000 0.987 191 D CA 0.973 54.667 54.000 -0.510 0.000 0.829 191 D CB -0.597 40.105 40.800 -0.165 0.000 0.961 191 D HN 0.283 nan 8.370 nan 0.000 0.460 192 C N 1.577 119.862 119.300 -1.691 0.000 2.432 192 C HA -0.098 4.344 4.460 -0.029 0.000 0.277 192 C C 2.739 176.696 174.990 -1.722 0.000 1.249 192 C CA 0.656 58.242 59.018 -2.387 0.000 1.725 192 C CB -0.842 25.606 27.740 -2.153 0.000 2.028 192 C HN 0.261 nan 8.230 nan 0.000 0.477 193 R N 0.405 120.014 120.500 -1.485 0.000 2.083 193 R HA -0.119 4.204 4.340 -0.029 0.000 0.237 193 R C 2.286 177.599 176.300 -1.645 0.000 1.137 193 R CA 1.449 56.525 56.100 -1.708 0.000 0.951 193 R CB -0.356 29.113 30.300 -1.385 0.000 0.851 193 R HN 0.502 nan 8.270 nan 0.000 0.434 194 K N 0.506 120.259 120.400 -1.079 0.000 2.097 194 K HA -0.054 4.248 4.320 -0.029 0.000 0.206 194 K C 2.034 178.266 176.600 -0.612 0.000 1.049 194 K CA 1.446 57.308 56.287 -0.707 0.000 0.933 194 K CB -0.435 31.840 32.500 -0.375 0.000 0.717 194 K HN 0.184 nan 8.250 nan 0.000 0.442 195 A N 1.234 123.632 122.820 -0.703 0.000 1.930 195 A HA -0.077 4.225 4.320 -0.029 0.000 0.217 195 A C 2.315 179.672 177.584 -0.378 0.000 1.175 195 A CA 0.998 52.758 52.037 -0.462 0.000 0.627 195 A CB -0.518 18.130 19.000 -0.586 0.000 0.815 195 A HN 0.181 nan 8.150 nan 0.000 0.443 196 I N -1.333 118.787 120.570 -0.750 0.000 2.163 196 I HA -0.305 3.847 4.170 -0.029 0.000 0.243 196 I C 2.391 178.227 176.117 -0.469 0.000 1.085 196 I CA 1.483 62.431 61.300 -0.587 0.000 1.347 196 I CB -0.485 36.911 38.000 -1.006 0.000 1.044 196 I HN 0.379 nan 8.210 nan 0.000 0.408 197 Y N 0.717 120.601 120.300 -0.694 0.000 2.145 197 Y HA -0.270 4.263 4.550 -0.029 0.000 0.286 197 Y C 2.597 178.132 175.900 -0.609 0.000 1.145 197 Y CA 1.416 58.954 58.100 -0.937 0.000 1.148 197 Y CB -1.118 36.344 38.460 -1.663 0.000 0.981 197 Y HN 0.215 nan 8.280 nan 0.000 0.507 198 E N -0.160 119.937 120.200 -0.172 0.000 2.077 198 E HA -0.156 4.176 4.350 -0.029 0.000 0.193 198 E C 2.543 179.261 176.600 0.196 0.000 0.989 198 E CA 1.709 58.184 56.400 0.124 0.000 0.800 198 E CB -0.333 29.444 29.700 0.129 0.000 0.746 198 E HN 0.196 nan 8.360 nan 0.000 0.452 199 S N -1.393 114.396 115.700 0.149 0.000 2.371 199 S HA 0.140 4.592 4.470 -0.029 0.000 0.221 199 S C 1.892 176.605 174.600 0.189 0.000 1.036 199 S CA 0.928 59.252 58.200 0.206 0.000 0.965 199 S CB -0.325 63.062 63.200 0.311 0.000 0.845 199 S HN 0.391 nan 8.310 nan 0.000 0.475 200 A N 0.169 122.959 122.820 -0.051 0.000 2.030 200 A HA 0.281 4.583 4.320 -0.029 0.000 0.215 200 A C 1.937 179.653 177.584 0.219 0.000 1.164 200 A CA 0.973 52.934 52.037 -0.127 0.000 0.697 200 A CB -0.182 18.329 19.000 -0.815 0.000 0.827 200 A HN 0.433 nan 8.150 nan 0.000 0.457 201 V N -1.340 118.666 119.914 0.154 0.000 2.721 201 V HA 0.115 4.217 4.120 -0.029 0.000 0.236 201 V C 2.718 179.154 176.094 0.571 0.000 1.116 201 V CA 1.121 63.553 62.300 0.220 0.000 1.148 201 V CB -1.265 30.544 31.823 -0.023 0.000 0.886 201 V HN 0.440 nan 8.190 nan 0.000 0.490 202 G N -0.908 108.229 108.800 0.561 0.000 2.440 202 G HA2 -0.346 3.597 3.960 -0.029 0.000 0.218 202 G HA3 -0.346 3.597 3.960 -0.029 0.000 0.218 202 G C 1.565 176.684 174.900 0.365 0.000 1.154 202 G CA 1.406 46.826 45.100 0.532 0.000 0.767 202 G HN 0.506 nan 8.290 nan 0.000 0.552 203 Y N 0.187 120.616 120.300 0.216 0.000 2.165 203 Y HA -0.205 4.328 4.550 -0.029 0.000 0.286 203 Y C 2.484 178.387 175.900 0.006 0.000 1.155 203 Y CA 1.902 60.025 58.100 0.038 0.000 1.164 203 Y CB -0.221 38.172 38.460 -0.111 0.000 0.978 203 Y HN 0.322 nan 8.280 nan 0.000 0.513 204 W N -0.359 121.287 121.300 0.577 0.000 2.476 204 W HA -0.044 4.599 4.660 -0.028 0.000 0.281 204 W C 2.167 178.895 176.519 0.348 0.000 1.230 204 W CA 0.713 58.379 57.345 0.534 0.000 1.287 204 W CB -0.416 29.473 29.460 0.716 0.000 1.108 204 W HN 0.004 nan 8.180 nan 0.000 0.567 205 L N 0.106 121.642 121.223 0.521 0.000 2.046 205 L HA -0.237 4.086 4.340 -0.029 0.000 0.208 205 L C 1.840 178.761 176.870 0.085 0.000 1.077 205 L CA 1.243 56.264 54.840 0.302 0.000 0.747 205 L CB -0.764 41.476 42.059 0.301 0.000 0.896 205 L HN -0.094 nan 8.230 nan 0.000 0.432 206 D N -1.269 119.104 120.400 -0.046 0.000 2.263 206 D HA -0.145 4.478 4.640 -0.029 0.000 0.208 206 D C 1.579 177.546 176.300 -0.555 0.000 0.971 206 D CA 1.156 54.970 54.000 -0.310 0.000 0.867 206 D CB -0.084 40.459 40.800 -0.428 0.000 0.929 206 D HN 0.395 nan 8.370 nan 0.000 0.492 207 H N -1.157 117.762 119.070 -0.251 0.000 2.487 207 H HA 0.349 4.887 4.556 -0.029 0.000 0.290 207 H C 1.211 176.510 175.328 -0.049 0.000 1.081 207 H CA 0.515 56.371 56.048 -0.319 0.000 1.116 207 H CB 0.730 30.139 29.762 -0.588 0.000 1.560 207 H HN 0.129 nan 8.280 nan 0.000 0.548 208 G N 1.420 110.274 108.800 0.090 0.000 2.132 208 G HA2 -0.305 3.638 3.960 -0.029 0.000 0.234 208 G HA3 -0.305 3.638 3.960 -0.029 0.000 0.234 208 G C 0.589 175.634 174.900 0.242 0.000 0.989 208 G CA 0.331 45.514 45.100 0.137 0.000 0.676 208 G HN 0.384 nan 8.290 nan 0.000 0.522 209 V N -2.179 117.898 119.914 0.273 0.000 2.999 209 V HA 0.472 4.574 4.120 -0.029 0.000 0.307 209 V C 0.975 177.201 176.094 0.220 0.000 1.084 209 V CA 0.690 63.167 62.300 0.294 0.000 1.155 209 V CB 1.189 33.169 31.823 0.262 0.000 0.975 209 V HN 0.130 nan 8.190 nan 0.000 0.490 210 D N 2.354 122.920 120.400 0.278 0.000 2.349 210 D HA 0.384 5.007 4.640 -0.029 0.000 0.214 210 D C 0.713 177.209 176.300 0.326 0.000 1.063 210 D CA 1.327 55.496 54.000 0.280 0.000 0.847 210 D CB 1.067 42.003 40.800 0.226 0.000 0.933 210 D HN 1.072 nan 8.370 nan 0.000 0.513 211 G N -0.016 108.830 108.800 0.076 0.000 2.327 211 G HA2 0.342 4.285 3.960 -0.029 0.000 0.291 211 G HA3 0.342 4.285 3.960 -0.029 0.000 0.291 211 G C -1.985 172.682 174.900 -0.389 0.000 1.290 211 G CA -0.979 44.094 45.100 -0.046 0.000 0.857 211 G HN -0.003 nan 8.290 nan 0.000 0.520 212 F N 0.127 120.155 119.950 0.131 0.000 2.569 212 F HA 0.717 5.227 4.527 -0.030 0.000 0.312 212 F C 0.231 175.960 175.800 -0.119 0.000 1.109 212 F CA -0.925 57.109 58.000 0.057 0.000 0.919 212 F CB 2.411 41.464 39.000 0.088 0.000 1.211 212 F HN 0.414 nan 8.300 nan 0.000 0.446 213 R N 4.008 124.471 120.500 -0.060 0.000 2.265 213 R HA 0.549 4.872 4.340 -0.029 0.000 0.319 213 R C -1.293 174.947 176.300 -0.101 0.000 1.006 213 R CA -0.251 55.638 56.100 -0.352 0.000 0.880 213 R CB 0.608 30.276 30.300 -1.052 0.000 1.077 213 R HN 0.816 nan 8.270 nan 0.000 0.454 214 I N 3.957 124.464 120.570 -0.105 0.000 2.330 214 I HA 0.096 4.248 4.170 -0.029 0.000 0.286 214 I C 0.027 176.156 176.117 0.019 0.000 1.025 214 I CA -0.827 60.479 61.300 0.009 0.000 1.197 214 I CB 1.314 39.324 38.000 0.017 0.000 1.358 214 I HN 0.496 nan 8.210 nan 0.000 0.467 215 D N 6.017 126.487 120.400 0.117 0.000 2.450 215 D HA 0.096 4.718 4.640 -0.029 0.000 0.247 215 D C 0.915 177.240 176.300 0.041 0.000 1.162 215 D CA 0.183 54.264 54.000 0.135 0.000 0.879 215 D CB 0.854 41.803 40.800 0.249 0.000 1.163 215 D HN 0.495 nan 8.370 nan 0.000 0.472 216 V N 2.049 121.958 119.914 -0.009 0.000 5.404 216 V HA -0.248 3.854 4.120 -0.029 0.000 0.249 216 V C 1.308 177.272 176.094 -0.215 0.000 0.682 216 V CA 1.112 63.368 62.300 -0.073 0.000 0.608 216 V CB -2.204 29.624 31.823 0.009 0.000 0.311 216 V HN 0.706 nan 8.190 nan 0.000 0.680 217 G N 1.498 110.104 108.800 -0.324 0.000 2.559 217 G HA2 -0.000 3.942 3.960 -0.029 0.000 0.216 217 G HA3 -0.000 3.942 3.960 -0.029 0.000 0.216 217 G C 1.273 175.702 174.900 -0.784 0.000 1.126 217 G CA 0.755 45.487 45.100 -0.612 0.000 0.778 217 G HN 1.541 nan 8.290 nan 0.000 0.543 218 S N -0.310 115.080 115.700 -0.517 0.000 2.593 218 S HA 0.279 4.731 4.470 -0.029 0.000 0.217 218 S C 1.573 176.022 174.600 -0.252 0.000 0.966 218 S CA -0.163 57.826 58.200 -0.353 0.000 0.914 218 S CB 0.036 63.082 63.200 -0.257 0.000 0.776 218 S HN 0.263 nan 8.310 nan 0.000 0.523 219 L N -0.349 120.695 121.223 -0.298 0.000 2.693 219 L HA 0.329 4.651 4.340 -0.029 0.000 0.235 219 L C 1.294 178.163 176.870 -0.001 0.000 1.127 219 L CA 0.004 54.791 54.840 -0.088 0.000 0.914 219 L CB -0.338 41.739 42.059 0.030 0.000 1.193 219 L HN 0.336 nan 8.230 nan 0.000 0.502 220 Y N -0.546 119.634 120.300 -0.201 0.000 2.421 220 Y HA -0.088 4.445 4.550 -0.028 0.000 0.292 220 Y C 1.694 177.585 175.900 -0.016 0.000 1.136 220 Y CA -0.032 57.804 58.100 -0.438 0.000 1.255 220 Y CB 0.174 37.897 38.460 -1.229 0.000 0.991 220 Y HN 0.065 nan 8.280 nan 0.000 0.552 221 S N 0.957 116.810 115.700 0.256 0.000 2.420 221 S HA 0.331 4.783 4.470 -0.029 0.000 0.313 221 S C -0.680 174.051 174.600 0.218 0.000 1.079 221 S CA -0.867 57.527 58.200 0.323 0.000 1.104 221 S CB 0.212 63.497 63.200 0.141 0.000 0.969 221 S HN 0.000 nan 8.310 nan 0.000 0.471 222 K N 3.069 123.643 120.400 0.291 0.000 2.156 222 K HA 0.446 4.749 4.320 -0.029 0.000 0.271 222 K C -0.603 176.147 176.600 0.250 0.000 0.995 222 K CA -0.543 55.891 56.287 0.245 0.000 0.890 222 K CB 1.403 34.038 32.500 0.225 0.000 1.073 222 K HN 0.463 nan 8.250 nan 0.000 0.454 223 V N 3.543 123.598 119.914 0.236 0.000 2.585 223 V HA -0.022 4.081 4.120 -0.029 0.000 0.296 223 V C 0.538 176.731 176.094 0.164 0.000 1.035 223 V CA -0.435 61.976 62.300 0.185 0.000 1.084 223 V CB 1.195 33.133 31.823 0.193 0.000 0.953 223 V HN 0.535 nan 8.190 nan 0.000 0.483 224 V N 6.325 126.318 119.914 0.131 0.000 2.814 224 V HA 0.377 4.480 4.120 -0.029 0.000 0.307 224 V C 1.452 177.588 176.094 0.070 0.000 1.089 224 V CA 1.630 64.005 62.300 0.125 0.000 1.212 224 V CB 0.442 32.325 31.823 0.100 0.000 0.912 224 V HN 1.393 nan 8.190 nan 0.000 0.497 225 G N 4.463 113.316 108.800 0.088 0.000 2.225 225 G HA2 -0.243 3.699 3.960 -0.029 0.000 0.254 225 G HA3 -0.243 3.699 3.960 -0.029 0.000 0.254 225 G C 0.459 175.355 174.900 -0.006 0.000 0.988 225 G CA -0.006 45.113 45.100 0.032 0.000 0.625 225 G HN 1.683 nan 8.290 nan 0.000 0.527 226 L N -0.357 120.885 121.223 0.033 0.000 3.879 226 L HA -0.126 4.197 4.340 -0.029 0.000 0.481 226 L C -1.791 174.978 176.870 -0.168 0.000 1.232 226 L CA 0.346 55.159 54.840 -0.045 0.000 0.736 226 L CB -1.640 40.286 42.059 -0.221 0.000 1.511 226 L HN 0.315 nan 8.230 nan 0.000 0.830 227 P HA 0.113 nan 4.420 nan 0.000 0.274 227 P C 0.074 177.465 177.300 0.153 0.000 1.231 227 P CA -0.238 62.779 63.100 -0.137 0.000 0.790 227 P CB 0.512 31.997 31.700 -0.359 0.000 0.951 228 D N 0.366 120.840 120.400 0.124 0.000 2.583 228 D HA 0.080 4.703 4.640 -0.029 0.000 0.232 228 D C 0.523 177.145 176.300 0.537 0.000 1.128 228 D CA 0.854 55.019 54.000 0.276 0.000 0.859 228 D CB 0.473 41.352 40.800 0.131 0.000 1.169 228 D HN 0.333 nan 8.370 nan 0.000 0.481 229 A N 4.347 127.544 122.820 0.628 0.000 2.322 229 A HA 0.439 4.742 4.320 -0.029 0.000 0.269 229 A C -2.133 175.567 177.584 0.193 0.000 1.094 229 A CA -1.171 51.112 52.037 0.410 0.000 0.807 229 A CB 0.111 19.219 19.000 0.179 0.000 1.047 229 A HN 0.308 nan 8.150 nan 0.000 0.487 230 P HA 0.125 nan 4.420 nan 0.000 0.266 230 P C -0.554 176.752 177.300 0.011 0.000 1.195 230 P CA 0.010 63.127 63.100 0.027 0.000 0.768 230 P CB 0.392 32.071 31.700 -0.035 0.000 0.838 231 V N 4.544 124.464 119.914 0.010 0.000 2.287 231 V HA -0.016 4.086 4.120 -0.029 0.000 0.246 231 V C 1.643 177.724 176.094 -0.022 0.000 1.165 231 V CA 0.330 62.626 62.300 -0.007 0.000 1.088 231 V CB -0.243 31.572 31.823 -0.013 0.000 1.242 231 V HN 0.481 nan 8.190 nan 0.000 0.497 232 V N -0.211 119.684 119.914 -0.032 0.000 3.307 232 V HA 0.270 4.372 4.120 -0.029 0.000 0.253 232 V C 0.749 176.823 176.094 -0.033 0.000 1.149 232 V CA 0.560 62.837 62.300 -0.038 0.000 1.112 232 V CB 0.239 32.028 31.823 -0.057 0.000 0.777 232 V HN 0.641 nan 8.190 nan 0.000 0.464 233 D N 0.982 121.363 120.400 -0.032 0.000 2.427 233 D HA 0.299 4.922 4.640 -0.029 0.000 0.226 233 D C 0.709 176.990 176.300 -0.032 0.000 1.076 233 D CA -0.245 53.738 54.000 -0.028 0.000 0.849 233 D CB 1.587 42.368 40.800 -0.030 0.000 1.052 233 D HN 0.237 nan 8.370 nan 0.000 0.515 234 K N 2.236 122.620 120.400 -0.026 0.000 2.525 234 K HA -0.028 4.275 4.320 -0.029 0.000 0.192 234 K C 0.664 177.250 176.600 -0.022 0.000 1.029 234 K CA 0.206 56.476 56.287 -0.028 0.000 1.029 234 K CB 0.321 32.807 32.500 -0.022 0.000 0.814 234 K HN 0.123 nan 8.250 nan 0.000 0.503 235 N N 0.436 119.129 118.700 -0.011 0.000 2.282 235 N HA 0.030 4.752 4.740 -0.029 0.000 0.240 235 N C -1.545 174.002 175.510 0.062 0.000 1.182 235 N CA -0.114 52.954 53.050 0.030 0.000 0.874 235 N CB 0.886 39.377 38.487 0.007 0.000 1.126 235 N HN -0.136 nan 8.380 nan 0.000 0.516 236 S N -1.689 113.995 115.700 -0.027 0.000 2.571 236 S HA 0.325 4.777 4.470 -0.029 0.000 0.284 236 S C 0.884 175.371 174.600 -0.188 0.000 1.128 236 S CA -0.491 57.662 58.200 -0.078 0.000 0.970 236 S CB 0.937 64.099 63.200 -0.064 0.000 1.039 236 S HN 0.164 nan 8.310 nan 0.000 0.485 237 T N 3.411 117.750 114.554 -0.358 0.000 2.788 237 T HA -0.003 4.329 4.350 -0.029 0.000 0.268 237 T C 0.014 174.273 174.700 -0.736 0.000 1.044 237 T CA 1.266 62.948 62.100 -0.697 0.000 1.139 237 T CB -0.135 68.065 68.868 -1.114 0.000 0.867 237 T HN 0.672 nan 8.240 nan 0.000 0.454 238 W N 1.193 122.463 121.300 -0.050 0.000 2.570 238 W HA 0.601 5.242 4.660 -0.030 0.000 0.337 238 W C -0.140 176.361 176.519 -0.030 0.000 1.067 238 W CA -1.178 56.155 57.345 -0.019 0.000 1.229 238 W CB 0.906 30.353 29.460 -0.020 0.000 1.355 238 W HN -0.223 nan 8.180 nan 0.000 0.555 239 Q N 1.249 121.192 119.800 0.238 0.000 2.377 239 Q HA 0.265 4.587 4.340 -0.029 0.000 0.271 239 Q C -0.253 175.752 176.000 0.009 0.000 1.077 239 Q CA -1.003 54.853 55.803 0.090 0.000 0.820 239 Q CB 2.040 30.827 28.738 0.083 0.000 1.347 239 Q HN 0.487 nan 8.270 nan 0.000 0.444 240 S N 0.767 116.404 115.700 -0.104 0.000 2.626 240 S HA -0.049 4.404 4.470 -0.029 0.000 0.303 240 S C 1.013 175.397 174.600 -0.360 0.000 1.256 240 S CA 0.509 58.563 58.200 -0.243 0.000 1.069 240 S CB 0.222 63.278 63.200 -0.240 0.000 0.807 240 S HN 0.636 nan 8.310 nan 0.000 0.500 241 S N 3.044 118.407 115.700 -0.562 0.000 2.593 241 S HA 0.041 4.494 4.470 -0.029 0.000 0.217 241 S C 0.965 175.135 174.600 -0.717 0.000 0.966 241 S CA 0.179 57.791 58.200 -0.980 0.000 0.914 241 S CB -0.166 62.108 63.200 -1.544 0.000 0.776 241 S HN 0.763 nan 8.310 nan 0.000 0.523 242 D N 3.471 123.579 120.400 -0.487 0.000 2.157 242 D HA -0.088 4.535 4.640 -0.029 0.000 0.191 242 D C -0.798 175.288 176.300 -0.357 0.000 1.004 242 D CA 1.403 55.191 54.000 -0.352 0.000 0.854 242 D CB -1.716 38.917 40.800 -0.279 0.000 0.936 242 D HN 0.388 nan 8.370 nan 0.000 0.446 243 P HA -0.123 nan 4.420 nan 0.000 0.219 243 P C 0.744 177.805 177.300 -0.398 0.000 1.146 243 P CA 1.219 64.003 63.100 -0.527 0.000 0.808 243 P CB -0.156 31.022 31.700 -0.870 0.000 0.779 244 Y N -2.540 117.651 120.300 -0.182 0.000 2.481 244 Y HA 0.163 4.697 4.550 -0.027 0.000 0.247 244 Y C 1.791 177.596 175.900 -0.158 0.000 1.151 244 Y CA 0.400 58.436 58.100 -0.106 0.000 1.238 244 Y CB 0.128 38.614 38.460 0.045 0.000 1.179 244 Y HN 0.026 nan 8.280 nan 0.000 0.524 245 T N -3.030 111.429 114.554 -0.159 0.000 2.966 245 T HA 0.174 4.507 4.350 -0.029 0.000 0.254 245 T C -0.107 174.547 174.700 -0.077 0.000 0.961 245 T CA -0.139 61.882 62.100 -0.133 0.000 0.915 245 T CB -0.108 68.598 68.868 -0.270 0.000 1.186 245 T HN -0.002 nan 8.240 nan 0.000 0.505 246 L N 3.310 124.475 121.223 -0.097 0.000 2.276 246 L HA 0.520 4.843 4.340 -0.029 0.000 0.286 246 L C -0.574 176.263 176.870 -0.055 0.000 1.061 246 L CA 0.110 54.911 54.840 -0.065 0.000 0.807 246 L CB 0.015 42.036 42.059 -0.063 0.000 1.177 246 L HN 0.224 nan 8.230 nan 0.000 0.429 247 N N 3.181 121.852 118.700 -0.048 0.000 2.705 247 N HA -0.173 4.549 4.740 -0.029 0.000 0.255 247 N C 0.275 175.747 175.510 -0.063 0.000 1.008 247 N CA 1.039 54.056 53.050 -0.054 0.000 0.742 247 N CB -1.178 37.285 38.487 -0.040 0.000 0.906 247 N HN 0.930 nan 8.380 nan 0.000 0.541 248 G N 0.646 109.422 108.800 -0.040 0.000 2.684 248 G HA2 0.282 4.225 3.960 -0.029 0.000 0.255 248 G HA3 0.282 4.225 3.960 -0.029 0.000 0.255 248 G C -0.582 174.293 174.900 -0.042 0.000 1.219 248 G CA -0.647 44.450 45.100 -0.005 0.000 0.901 248 G HN 0.052 nan 8.290 nan 0.000 0.548 249 P HA -0.060 nan 4.420 nan 0.000 0.222 249 P C 1.129 178.364 177.300 -0.109 0.000 1.147 249 P CA 0.979 64.058 63.100 -0.036 0.000 0.790 249 P CB 0.280 31.979 31.700 -0.001 0.000 0.780 250 R N -1.496 118.877 120.500 -0.212 0.000 2.393 250 R HA 0.184 4.507 4.340 -0.029 0.000 0.244 250 R C 1.754 177.689 176.300 -0.608 0.000 0.920 250 R CA -0.380 55.419 56.100 -0.502 0.000 1.076 250 R CB -0.348 29.443 30.300 -0.849 0.000 1.119 250 R HN 0.094 nan 8.270 nan 0.000 0.524 251 I N 0.615 121.008 120.570 -0.295 0.000 2.315 251 I HA -0.212 3.940 4.170 -0.029 0.000 0.248 251 I C 1.582 177.665 176.117 -0.058 0.000 1.117 251 I CA 1.839 63.052 61.300 -0.145 0.000 1.404 251 I CB -0.007 37.905 38.000 -0.147 0.000 1.071 251 I HN 0.159 nan 8.210 nan 0.000 0.419 252 H N -0.552 118.524 119.070 0.011 0.000 2.395 252 H HA -0.095 4.443 4.556 -0.030 0.000 0.299 252 H C 2.145 177.526 175.328 0.089 0.000 1.070 252 H CA 1.395 57.474 56.048 0.052 0.000 1.356 252 H CB -0.019 29.692 29.762 -0.084 0.000 1.401 252 H HN 0.405 nan 8.280 nan 0.000 0.524 253 E N 0.843 121.087 120.200 0.073 0.000 2.070 253 E HA -0.210 4.123 4.350 -0.029 0.000 0.197 253 E C 1.515 178.242 176.600 0.211 0.000 1.004 253 E CA 1.357 57.789 56.400 0.054 0.000 0.805 253 E CB -0.175 29.456 29.700 -0.114 0.000 0.744 253 E HN 0.509 nan 8.360 nan 0.000 0.451 254 F N -0.128 119.930 119.950 0.180 0.000 2.134 254 F HA -0.192 4.317 4.527 -0.029 0.000 0.299 254 F C 2.719 178.609 175.800 0.150 0.000 1.097 254 F CA 0.787 58.910 58.000 0.205 0.000 1.264 254 F CB -0.239 38.843 39.000 0.136 0.000 1.001 254 F HN 0.182 nan 8.300 nan 0.000 0.479 255 H N 0.166 119.464 119.070 0.380 0.000 2.423 255 H HA -0.120 4.419 4.556 -0.028 0.000 0.297 255 H C 2.097 177.565 175.328 0.233 0.000 1.075 255 H CA 1.305 57.522 56.048 0.282 0.000 1.342 255 H CB -0.259 29.648 29.762 0.241 0.000 1.395 255 H HN 0.451 nan 8.280 nan 0.000 0.530 256 Q N 0.413 120.408 119.800 0.324 0.000 2.079 256 Q HA -0.135 4.188 4.340 -0.029 0.000 0.200 256 Q C 2.262 178.376 176.000 0.189 0.000 0.974 256 Q CA 1.026 56.971 55.803 0.238 0.000 0.840 256 Q CB 0.115 28.974 28.738 0.202 0.000 0.898 256 Q HN 0.519 nan 8.270 nan 0.000 0.430 257 E N 0.613 120.943 120.200 0.217 0.000 2.077 257 E HA -0.223 4.110 4.350 -0.029 0.000 0.193 257 E C 1.994 178.612 176.600 0.030 0.000 0.989 257 E CA 1.007 57.517 56.400 0.184 0.000 0.800 257 E CB -0.018 29.868 29.700 0.311 0.000 0.746 257 E HN 0.284 nan 8.360 nan 0.000 0.452 258 M N 0.582 120.172 119.600 -0.017 0.000 2.175 258 M HA -0.177 4.286 4.480 -0.029 0.000 0.264 258 M C 1.968 178.227 176.300 -0.069 0.000 1.063 258 M CA 1.839 56.947 55.300 -0.320 0.000 1.119 258 M CB -0.133 32.388 32.600 -0.133 0.000 1.377 258 M HN 0.057 nan 8.290 nan 0.000 0.415 259 N N -0.696 118.048 118.700 0.073 0.000 2.104 259 N HA -0.233 4.490 4.740 -0.029 0.000 0.190 259 N C 1.775 177.333 175.510 0.081 0.000 1.024 259 N CA 1.541 54.659 53.050 0.113 0.000 0.853 259 N CB 0.074 38.663 38.487 0.169 0.000 1.008 259 N HN 0.362 nan 8.380 nan 0.000 0.424 260 Q N -0.211 119.628 119.800 0.064 0.000 2.119 260 Q HA -0.145 4.177 4.340 -0.029 0.000 0.201 260 Q C 1.831 177.838 176.000 0.012 0.000 0.972 260 Q CA 0.999 56.821 55.803 0.032 0.000 0.847 260 Q CB -0.617 28.145 28.738 0.040 0.000 0.903 260 Q HN 0.520 nan 8.270 nan 0.000 0.433 261 F N 1.155 121.020 119.950 -0.143 0.000 2.095 261 F HA -0.224 4.285 4.527 -0.029 0.000 0.298 261 F C 2.036 177.785 175.800 -0.085 0.000 1.104 261 F CA 1.259 59.156 58.000 -0.171 0.000 1.232 261 F CB -0.263 38.471 39.000 -0.444 0.000 0.987 261 F HN -0.029 nan 8.300 nan 0.000 0.475 262 I N 0.215 120.797 120.570 0.020 0.000 2.163 262 I HA -0.325 3.828 4.170 -0.029 0.000 0.243 262 I C 2.711 178.802 176.117 -0.043 0.000 1.085 262 I CA 1.749 63.069 61.300 0.033 0.000 1.347 262 I CB -0.606 37.505 38.000 0.185 0.000 1.044 262 I HN 0.116 nan 8.210 nan 0.000 0.408 263 R N 1.053 121.544 120.500 -0.015 0.000 2.091 263 R HA -0.198 4.125 4.340 -0.029 0.000 0.238 263 R C 1.893 178.151 176.300 -0.071 0.000 1.136 263 R CA 1.857 57.948 56.100 -0.014 0.000 0.959 263 R CB -0.162 30.137 30.300 -0.001 0.000 0.856 263 R HN 0.376 nan 8.270 nan 0.000 0.437 264 N N -0.032 118.584 118.700 -0.139 0.000 2.446 264 N HA -0.098 4.625 4.740 -0.029 0.000 0.179 264 N C 1.545 176.919 175.510 -0.227 0.000 1.054 264 N CA 0.635 53.589 53.050 -0.160 0.000 0.905 264 N CB 0.071 38.467 38.487 -0.152 0.000 0.973 264 N HN 0.153 nan 8.380 nan 0.000 0.448 265 R N 0.656 120.957 120.500 -0.332 0.000 2.156 265 R HA 0.175 4.497 4.340 -0.029 0.000 0.207 265 R C 0.068 176.281 176.300 -0.145 0.000 1.040 265 R CA 0.201 56.100 56.100 -0.333 0.000 1.013 265 R CB -0.385 29.542 30.300 -0.622 0.000 0.931 265 R HN -0.197 nan 8.270 nan 0.000 0.465 266 V N 2.817 122.682 119.914 -0.081 0.000 2.617 266 V HA -0.065 4.037 4.120 -0.029 0.000 0.304 266 V C 0.949 177.022 176.094 -0.034 0.000 1.040 266 V CA 0.858 63.148 62.300 -0.018 0.000 1.149 266 V CB 1.038 32.878 31.823 0.029 0.000 0.914 266 V HN 0.374 nan 8.190 nan 0.000 0.487 267 K N 2.100 122.480 120.400 -0.033 0.000 2.354 267 K HA 0.070 4.373 4.320 -0.029 0.000 0.194 267 K C 0.532 177.114 176.600 -0.030 0.000 1.045 267 K CA 0.610 56.873 56.287 -0.041 0.000 1.026 267 K CB 0.285 32.750 32.500 -0.057 0.000 0.866 267 K HN 0.897 nan 8.250 nan 0.000 0.530 268 D N -1.009 119.380 120.400 -0.020 0.000 2.535 268 D HA 0.111 4.734 4.640 -0.029 0.000 0.229 268 D C 0.898 177.197 176.300 -0.001 0.000 1.238 268 D CA 0.086 54.075 54.000 -0.018 0.000 0.824 268 D CB 0.492 41.274 40.800 -0.030 0.000 1.045 268 D HN 0.122 nan 8.370 nan 0.000 0.500 269 G N 1.791 110.598 108.800 0.012 0.000 2.168 269 G HA2 -0.381 3.562 3.960 -0.029 0.000 0.263 269 G HA3 -0.381 3.562 3.960 -0.029 0.000 0.263 269 G C 0.393 175.329 174.900 0.059 0.000 0.977 269 G CA 0.355 45.474 45.100 0.032 0.000 0.659 269 G HN 0.772 nan 8.290 nan 0.000 0.533 270 R N 0.093 120.629 120.500 0.060 0.000 2.694 270 R HA 0.480 4.802 4.340 -0.029 0.000 0.268 270 R C 0.059 176.465 176.300 0.177 0.000 1.061 270 R CA 0.049 56.204 56.100 0.093 0.000 1.133 270 R CB 0.612 30.942 30.300 0.050 0.000 1.020 270 R HN 0.234 nan 8.270 nan 0.000 0.475 271 E N 2.938 123.309 120.200 0.284 0.000 2.180 271 E HA 0.141 4.473 4.350 -0.029 0.000 0.283 271 E C -0.667 176.257 176.600 0.539 0.000 1.061 271 E CA -0.464 56.193 56.400 0.428 0.000 0.861 271 E CB 0.580 30.637 29.700 0.595 0.000 1.056 271 E HN 0.440 nan 8.360 nan 0.000 0.407 272 I N 5.505 126.275 120.570 0.333 0.000 2.331 272 I HA 0.234 4.386 4.170 -0.029 0.000 0.292 272 I C 0.246 176.398 176.117 0.059 0.000 0.998 272 I CA -0.509 60.958 61.300 0.278 0.000 1.267 272 I CB 0.972 39.108 38.000 0.227 0.000 1.386 272 I HN 0.735 nan 8.210 nan 0.000 0.476 273 M N 6.830 126.438 119.600 0.014 0.000 2.264 273 M HA 0.379 4.842 4.480 -0.029 0.000 0.352 273 M C -0.551 175.643 176.300 -0.177 0.000 1.173 273 M CA -0.218 54.822 55.300 -0.434 0.000 1.075 273 M CB 1.287 33.563 32.600 -0.540 0.000 1.621 273 M HN 0.737 nan 8.290 nan 0.000 0.457 274 T N 1.967 116.352 114.554 -0.282 0.000 2.812 274 T HA 0.550 4.882 4.350 -0.029 0.000 0.282 274 T C -0.878 173.649 174.700 -0.288 0.000 0.990 274 T CA -0.849 61.166 62.100 -0.140 0.000 0.960 274 T CB 1.576 70.431 68.868 -0.022 0.000 0.948 274 T HN 0.555 nan 8.240 nan 0.000 0.438 275 V N 3.111 122.826 119.914 -0.331 0.000 2.378 275 V HA 0.799 4.901 4.120 -0.029 0.000 0.288 275 V C 0.387 176.140 176.094 -0.568 0.000 1.016 275 V CA -0.193 61.784 62.300 -0.539 0.000 0.840 275 V CB 0.855 32.226 31.823 -0.752 0.000 0.994 275 V HN 1.243 nan 8.190 nan 0.000 0.431 276 G N 4.146 112.615 108.800 -0.550 0.000 2.338 276 G HA2 0.356 4.299 3.960 -0.029 0.000 0.298 276 G HA3 0.356 4.299 3.960 -0.029 0.000 0.298 276 G C -0.199 174.424 174.900 -0.461 0.000 1.140 276 G CA -0.402 44.408 45.100 -0.483 0.000 0.860 276 G HN 0.846 nan 8.290 nan 0.000 0.470 277 E N 3.064 123.119 120.200 -0.242 0.000 1.814 277 E HA 0.071 4.403 4.350 -0.029 0.000 0.264 277 E C 0.601 177.055 176.600 -0.243 0.000 1.179 277 E CA -0.559 55.829 56.400 -0.020 0.000 0.972 277 E CB 0.209 30.011 29.700 0.169 0.000 1.077 277 E HN 0.314 nan 8.360 nan 0.000 0.417 278 M N 1.901 121.276 119.600 -0.375 0.000 2.465 278 M HA 0.038 4.501 4.480 -0.029 0.000 0.249 278 M C 1.063 177.037 176.300 -0.543 0.000 1.130 278 M CA 0.633 55.649 55.300 -0.473 0.000 1.067 278 M CB -0.579 31.691 32.600 -0.550 0.000 1.394 278 M HN 0.518 nan 8.290 nan 0.000 0.483 279 Q N -0.330 118.899 119.800 -0.952 0.000 2.860 279 Q HA -0.202 4.120 4.340 -0.029 0.000 0.195 279 Q C -0.099 175.097 176.000 -1.341 0.000 2.836 279 Q CA 1.911 56.679 55.803 -1.724 0.000 0.235 279 Q CB -1.163 26.986 28.738 -0.983 0.000 0.228 279 Q HN 0.551 nan 8.270 nan 0.000 0.425 280 H N -0.733 118.134 119.070 -0.339 0.000 2.894 280 H HA 0.817 5.354 4.556 -0.031 0.000 0.367 280 H C -1.058 174.189 175.328 -0.135 0.000 1.144 280 H CA 0.054 55.994 56.048 -0.181 0.000 1.180 280 H CB 2.274 31.961 29.762 -0.124 0.000 1.758 280 H HN 0.502 nan 8.280 nan 0.000 0.541 281 A N 1.646 124.464 122.820 -0.003 0.000 2.565 281 A HA 0.413 4.716 4.320 -0.029 0.000 0.298 281 A C -0.120 177.419 177.584 -0.075 0.000 1.062 281 A CA -0.447 51.571 52.037 -0.032 0.000 0.723 281 A CB 1.126 20.116 19.000 -0.017 0.000 1.282 281 A HN 0.744 nan 8.150 nan 0.000 0.400 282 S N 1.034 116.688 115.700 -0.077 0.000 2.580 282 S HA 0.199 4.651 4.470 -0.029 0.000 0.266 282 S C 0.385 174.890 174.600 -0.158 0.000 1.354 282 S CA 0.639 58.781 58.200 -0.097 0.000 1.008 282 S CB 0.455 63.608 63.200 -0.078 0.000 0.898 282 S HN 0.579 nan 8.310 nan 0.000 0.555 283 D N 0.736 121.041 120.400 -0.158 0.000 2.144 283 D HA -0.092 4.530 4.640 -0.029 0.000 0.199 283 D C 1.829 178.020 176.300 -0.181 0.000 0.984 283 D CA 1.652 55.521 54.000 -0.219 0.000 0.834 283 D CB -0.396 40.350 40.800 -0.088 0.000 0.955 283 D HN 0.836 nan 8.370 nan 0.000 0.465 284 E N 0.237 120.370 120.200 -0.112 0.000 2.051 284 E HA -0.133 4.199 4.350 -0.029 0.000 0.192 284 E C 1.860 178.374 176.600 -0.143 0.000 0.991 284 E CA 1.689 58.030 56.400 -0.099 0.000 0.799 284 E CB -0.471 29.180 29.700 -0.081 0.000 0.748 284 E HN 0.073 nan 8.360 nan 0.000 0.449 285 T N 0.830 115.297 114.554 -0.146 0.000 2.720 285 T HA -0.144 4.188 4.350 -0.029 0.000 0.268 285 T C 1.653 176.261 174.700 -0.154 0.000 1.037 285 T CA 1.693 63.694 62.100 -0.165 0.000 1.144 285 T CB -0.201 68.607 68.868 -0.101 0.000 0.864 285 T HN 0.215 nan 8.240 nan 0.000 0.444 286 K N 0.737 121.029 120.400 -0.180 0.000 2.063 286 K HA -0.055 4.248 4.320 -0.029 0.000 0.208 286 K C 2.621 179.185 176.600 -0.061 0.000 1.048 286 K CA 1.111 57.258 56.287 -0.234 0.000 0.928 286 K CB -0.159 31.788 32.500 -0.923 0.000 0.713 286 K HN 0.263 nan 8.250 nan 0.000 0.442 287 R N 0.792 121.261 120.500 -0.050 0.000 2.081 287 R HA -0.066 4.257 4.340 -0.029 0.000 0.235 287 R C 2.388 178.695 176.300 0.011 0.000 1.131 287 R CA 1.073 57.245 56.100 0.120 0.000 0.960 287 R CB -0.415 29.944 30.300 0.098 0.000 0.856 287 R HN 0.171 nan 8.270 nan 0.000 0.436 288 L N -0.604 120.532 121.223 -0.146 0.000 2.131 288 L HA -0.205 4.117 4.340 -0.029 0.000 0.210 288 L C 2.008 178.769 176.870 -0.183 0.000 1.092 288 L CA 1.230 55.871 54.840 -0.332 0.000 0.759 288 L CB -0.373 41.208 42.059 -0.796 0.000 0.903 288 L HN 0.169 nan 8.230 nan 0.000 0.435 289 Y N -0.314 119.997 120.300 0.017 0.000 2.314 289 Y HA -0.129 4.403 4.550 -0.031 0.000 0.294 289 Y C 2.812 178.719 175.900 0.011 0.000 1.119 289 Y CA 1.395 59.517 58.100 0.035 0.000 1.179 289 Y CB -0.495 37.939 38.460 -0.043 0.000 1.025 289 Y HN 0.250 nan 8.280 nan 0.000 0.541 290 T N -4.579 110.108 114.554 0.221 0.000 3.010 290 T HA 0.155 4.488 4.350 -0.029 0.000 0.257 290 T C 0.798 175.598 174.700 0.167 0.000 1.020 290 T CA 0.106 62.320 62.100 0.189 0.000 0.938 290 T CB -0.383 68.640 68.868 0.258 0.000 1.049 290 T HN 0.047 nan 8.240 nan 0.000 0.522 291 S N 1.077 116.855 115.700 0.131 0.000 2.544 291 S HA 0.447 4.900 4.470 -0.029 0.000 0.290 291 S C 1.778 176.391 174.600 0.021 0.000 1.276 291 S CA 0.113 58.361 58.200 0.080 0.000 1.075 291 S CB 0.320 63.545 63.200 0.041 0.000 0.849 291 S HN 0.585 nan 8.310 nan 0.000 0.494 292 A N 4.632 127.465 122.820 0.021 0.000 1.940 292 A HA -0.084 4.218 4.320 -0.029 0.000 0.219 292 A C 2.464 179.877 177.584 -0.286 0.000 1.176 292 A CA 2.105 54.105 52.037 -0.063 0.000 0.631 292 A CB -1.351 17.656 19.000 0.012 0.000 0.814 292 A HN 1.418 nan 8.150 nan 0.000 0.446 293 S N -0.816 114.777 115.700 -0.178 0.000 2.474 293 S HA -0.096 4.357 4.470 -0.029 0.000 0.235 293 S C 1.764 176.278 174.600 -0.143 0.000 0.997 293 S CA 0.835 58.929 58.200 -0.177 0.000 0.949 293 S CB -0.328 62.850 63.200 -0.036 0.000 0.766 293 S HN 0.541 nan 8.310 nan 0.000 0.517 294 R N 0.293 120.723 120.500 -0.117 0.000 2.240 294 R HA 0.090 4.413 4.340 -0.029 0.000 0.203 294 R C -0.033 176.324 176.300 0.096 0.000 1.011 294 R CA 0.517 56.618 56.100 0.002 0.000 1.007 294 R CB -0.748 29.554 30.300 0.003 0.000 0.911 294 R HN 0.623 nan 8.270 nan 0.000 0.468 295 H N 0.327 119.445 119.070 0.079 0.000 2.677 295 H HA -0.164 4.375 4.556 -0.029 0.000 0.321 295 H C 0.265 175.659 175.328 0.111 0.000 1.171 295 H CA 1.030 57.129 56.048 0.085 0.000 1.139 295 H CB -0.981 28.826 29.762 0.075 0.000 1.515 295 H HN 0.471 nan 8.280 nan 0.000 0.423 296 E N -0.314 119.986 120.200 0.167 0.000 3.376 296 E HA 0.409 4.741 4.350 -0.029 0.000 0.294 296 E C 0.683 177.351 176.600 0.114 0.000 0.882 296 E CA -0.639 55.882 56.400 0.201 0.000 1.130 296 E CB 0.697 30.558 29.700 0.268 0.000 2.830 296 E HN 0.070 nan 8.360 nan 0.000 0.562 297 L N 1.059 122.310 121.223 0.047 0.000 2.375 297 L HA 0.247 4.570 4.340 -0.029 0.000 0.268 297 L C 1.046 177.851 176.870 -0.108 0.000 1.058 297 L CA -0.308 54.489 54.840 -0.072 0.000 0.803 297 L CB 1.609 43.559 42.059 -0.181 0.000 1.212 297 L HN 0.268 nan 8.230 nan 0.000 0.451 298 S N -0.001 115.540 115.700 -0.265 0.000 2.387 298 S HA -0.030 4.422 4.470 -0.029 0.000 0.226 298 S C 0.155 174.694 174.600 -0.103 0.000 1.026 298 S CA 0.651 58.590 58.200 -0.435 0.000 0.972 298 S CB -0.148 62.353 63.200 -1.164 0.000 0.814 298 S HN 0.795 nan 8.310 nan 0.000 0.477 299 E N -0.156 119.975 120.200 -0.114 0.000 2.417 299 E HA 0.514 4.847 4.350 -0.029 0.000 0.280 299 E C -1.863 174.610 176.600 -0.211 0.000 1.112 299 E CA -1.144 55.250 56.400 -0.010 0.000 0.863 299 E CB 0.881 30.661 29.700 0.133 0.000 1.346 299 E HN 0.096 nan 8.360 nan 0.000 0.443 300 L N -2.210 118.898 121.223 -0.192 0.000 2.415 300 L HA 0.722 5.044 4.340 -0.029 0.000 0.256 300 L C -1.285 175.452 176.870 -0.223 0.000 1.010 300 L CA -0.992 53.643 54.840 -0.341 0.000 0.826 300 L CB 0.883 42.772 42.059 -0.284 0.000 1.405 300 L HN 0.492 nan 8.230 nan 0.000 0.410 301 F N 1.244 121.132 119.950 -0.104 0.000 2.404 301 F HA 0.548 5.057 4.527 -0.030 0.000 0.345 301 F C 0.614 176.432 175.800 0.030 0.000 1.110 301 F CA -0.439 57.602 58.000 0.068 0.000 1.130 301 F CB 0.910 39.914 39.000 0.006 0.000 1.129 301 F HN 0.723 nan 8.300 nan 0.000 0.500 302 N N 2.654 121.586 118.700 0.387 0.000 2.284 302 N HA 0.242 4.964 4.740 -0.029 0.000 0.300 302 N C -0.506 175.265 175.510 0.435 0.000 1.047 302 N CA -0.353 52.785 53.050 0.147 0.000 0.821 302 N CB 1.057 39.576 38.487 0.054 0.000 1.337 302 N HN 0.288 nan 8.380 nan 0.000 0.482 303 F N 1.337 121.281 119.950 -0.010 0.000 2.765 303 F HA 0.185 4.692 4.527 -0.032 0.000 0.302 303 F C 2.232 178.035 175.800 0.005 0.000 1.111 303 F CA -0.244 57.730 58.000 -0.044 0.000 1.359 303 F CB -0.732 38.151 39.000 -0.196 0.000 1.097 303 F HN 0.421 nan 8.300 nan 0.000 0.577 304 S N -0.220 115.646 115.700 0.277 0.000 2.374 304 S HA -0.271 4.182 4.470 -0.029 0.000 0.227 304 S C 1.825 176.499 174.600 0.124 0.000 1.037 304 S CA 2.026 60.332 58.200 0.177 0.000 1.024 304 S CB -0.737 62.526 63.200 0.105 0.000 0.861 304 S HN 0.722 nan 8.310 nan 0.000 0.456 305 H N 0.528 119.573 119.070 -0.042 0.000 2.462 305 H HA 0.066 4.603 4.556 -0.032 0.000 0.292 305 H C 2.026 177.390 175.328 0.058 0.000 1.049 305 H CA 1.413 57.418 56.048 -0.072 0.000 1.334 305 H CB -0.625 28.975 29.762 -0.270 0.000 1.404 305 H HN 0.446 nan 8.280 nan 0.000 0.544 306 T N -2.829 111.454 114.554 -0.452 0.000 3.081 306 T HA 0.007 4.340 4.350 -0.029 0.000 0.250 306 T C 0.971 175.579 174.700 -0.154 0.000 1.100 306 T CA 0.348 62.288 62.100 -0.267 0.000 1.038 306 T CB 0.147 68.741 68.868 -0.455 0.000 0.962 306 T HN 0.231 nan 8.240 nan 0.000 0.516 307 D N 1.995 122.340 120.400 -0.092 0.000 2.333 307 D HA 0.092 4.715 4.640 -0.029 0.000 0.208 307 D C 1.094 177.310 176.300 -0.140 0.000 0.984 307 D CA 0.151 54.106 54.000 -0.074 0.000 0.873 307 D CB 0.125 40.950 40.800 0.042 0.000 0.935 307 D HN 0.515 nan 8.370 nan 0.000 0.521 308 V N -1.233 118.573 119.914 -0.180 0.000 2.694 308 V HA 0.400 4.503 4.120 -0.029 0.000 0.306 308 V C 1.475 177.201 176.094 -0.613 0.000 1.054 308 V CA 0.300 62.363 62.300 -0.395 0.000 1.161 308 V CB 0.438 31.934 31.823 -0.544 0.000 0.916 308 V HN 0.380 nan 8.190 nan 0.000 0.490 309 G N 2.528 111.072 108.800 -0.427 0.000 2.159 309 G HA2 -0.157 3.786 3.960 -0.029 0.000 0.256 309 G HA3 -0.157 3.786 3.960 -0.029 0.000 0.256 309 G C 0.318 175.157 174.900 -0.102 0.000 0.977 309 G CA 0.639 45.660 45.100 -0.132 0.000 0.652 309 G HN 2.189 nan 8.290 nan 0.000 0.531 310 T N -2.223 112.247 114.554 -0.140 0.000 2.893 310 T HA 0.718 5.051 4.350 -0.029 0.000 0.291 310 T C 0.087 174.735 174.700 -0.087 0.000 1.028 310 T CA 0.424 62.439 62.100 -0.143 0.000 0.995 310 T CB 2.025 70.760 68.868 -0.222 0.000 1.051 310 T HN 1.182 nan 8.240 nan 0.000 0.470 311 S N 2.382 118.042 115.700 -0.066 0.000 2.549 311 S HA 0.261 4.714 4.470 -0.029 0.000 0.283 311 S C -1.390 173.200 174.600 -0.016 0.000 1.320 311 S CA -1.210 56.980 58.200 -0.017 0.000 1.058 311 S CB 0.208 63.426 63.200 0.031 0.000 0.882 311 S HN 0.616 nan 8.310 nan 0.000 0.498 312 P HA -0.044 nan 4.420 nan 0.000 0.219 312 P C 1.098 178.386 177.300 -0.019 0.000 1.146 312 P CA 0.987 64.064 63.100 -0.039 0.000 0.808 312 P CB 0.074 31.741 31.700 -0.055 0.000 0.779 313 L N -3.284 117.953 121.223 0.025 0.000 2.240 313 L HA 0.095 4.418 4.340 -0.029 0.000 0.211 313 L C 0.883 177.861 176.870 0.180 0.000 1.106 313 L CA 0.531 55.405 54.840 0.057 0.000 0.793 313 L CB -0.009 42.082 42.059 0.054 0.000 0.927 313 L HN -0.023 nan 8.230 nan 0.000 0.446 314 F N -0.987 118.956 119.950 -0.011 0.000 2.749 314 F HA 0.188 4.697 4.527 -0.029 0.000 0.339 314 F C 0.874 176.679 175.800 0.008 0.000 1.211 314 F CA -0.997 57.023 58.000 0.033 0.000 1.099 314 F CB 0.839 39.887 39.000 0.080 0.000 1.359 314 F HN -0.297 nan 8.300 nan 0.000 0.549 315 R N 3.143 123.535 120.500 -0.180 0.000 2.127 315 R HA -0.139 4.184 4.340 -0.029 0.000 0.238 315 R C 0.076 175.871 176.300 -0.841 0.000 1.134 315 R CA 1.900 57.719 56.100 -0.468 0.000 0.975 315 R CB -0.120 29.904 30.300 -0.460 0.000 0.865 315 R HN 0.716 nan 8.270 nan 0.000 0.447 316 Y N 0.205 119.914 120.300 -0.986 0.000 2.718 316 Y HA 0.280 4.814 4.550 -0.026 0.000 0.322 316 Y C -0.617 174.942 175.900 -0.568 0.000 1.122 316 Y CA -0.656 56.963 58.100 -0.802 0.000 1.348 316 Y CB 0.210 38.294 38.460 -0.627 0.000 1.174 316 Y HN -0.038 nan 8.280 nan 0.000 0.523 317 N N 1.003 119.519 118.700 -0.307 0.000 2.448 317 N HA 0.351 5.073 4.740 -0.029 0.000 0.279 317 N C -1.035 174.432 175.510 -0.073 0.000 1.025 317 N CA -0.446 52.575 53.050 -0.048 0.000 0.898 317 N CB 1.494 40.044 38.487 0.104 0.000 1.303 317 N HN 0.148 nan 8.380 nan 0.000 0.495 318 L N 1.394 122.587 121.223 -0.050 0.000 2.417 318 L HA 0.562 4.885 4.340 -0.029 0.000 0.268 318 L C 0.425 177.293 176.870 -0.004 0.000 1.158 318 L CA -0.788 54.026 54.840 -0.043 0.000 0.819 318 L CB 0.659 42.697 42.059 -0.035 0.000 1.112 318 L HN 0.238 nan 8.230 nan 0.000 0.458 319 V N 0.321 120.245 119.914 0.017 0.000 3.078 319 V HA 0.650 4.752 4.120 -0.029 0.000 0.311 319 V C -2.646 173.509 176.094 0.102 0.000 1.138 319 V CA -2.328 59.998 62.300 0.043 0.000 1.007 319 V CB 1.537 33.380 31.823 0.034 0.000 1.045 319 V HN 0.526 nan 8.190 nan 0.000 0.432 320 P HA 0.502 nan 4.420 nan 0.000 0.272 320 P C -1.016 176.408 177.300 0.206 0.000 1.223 320 P CA 0.150 63.305 63.100 0.093 0.000 0.784 320 P CB 0.171 31.885 31.700 0.022 0.000 0.923 321 F N -1.386 118.555 119.950 -0.015 0.000 2.662 321 F HA 0.694 5.196 4.527 -0.041 0.000 0.312 321 F C -0.738 175.061 175.800 -0.002 0.000 1.113 321 F CA -1.196 56.802 58.000 -0.003 0.000 0.951 321 F CB 1.610 40.620 39.000 0.015 0.000 1.344 321 F HN 0.394 nan 8.300 nan 0.000 0.462 322 E N 1.747 121.953 120.200 0.010 0.000 2.339 322 E HA 0.403 4.736 4.350 -0.029 0.000 0.262 322 E C -0.118 176.515 176.600 0.056 0.000 0.934 322 E CA -0.949 55.391 56.400 -0.099 0.000 0.802 322 E CB 2.288 31.956 29.700 -0.053 0.000 1.275 322 E HN 0.748 nan 8.360 nan 0.000 0.427 323 L N 1.591 122.817 121.223 0.004 0.000 2.043 323 L HA -0.183 4.140 4.340 -0.029 0.000 0.212 323 L C 2.452 179.349 176.870 0.045 0.000 1.075 323 L CA 2.254 57.145 54.840 0.085 0.000 0.752 323 L CB -0.599 41.489 42.059 0.047 0.000 0.891 323 L HN 0.832 nan 8.230 nan 0.000 0.432 324 K N -0.748 119.623 120.400 -0.048 0.000 2.113 324 K HA -0.237 4.065 4.320 -0.029 0.000 0.208 324 K C 1.689 178.229 176.600 -0.100 0.000 1.047 324 K CA 1.912 58.107 56.287 -0.154 0.000 0.928 324 K CB -0.237 32.179 32.500 -0.140 0.000 0.716 324 K HN 0.434 nan 8.250 nan 0.000 0.446 325 D N -0.199 120.227 120.400 0.045 0.000 2.123 325 D HA -0.203 4.420 4.640 -0.029 0.000 0.196 325 D C 1.539 177.904 176.300 0.107 0.000 0.992 325 D CA 1.083 55.135 54.000 0.086 0.000 0.833 325 D CB -0.359 40.557 40.800 0.193 0.000 0.954 325 D HN 0.433 nan 8.370 nan 0.000 0.455 326 W N 2.136 123.415 121.300 -0.035 0.000 2.418 326 W HA -0.043 4.592 4.660 -0.041 0.000 0.292 326 W C 2.139 178.549 176.519 -0.180 0.000 1.213 326 W CA 0.965 58.243 57.345 -0.111 0.000 1.283 326 W CB -0.028 29.396 29.460 -0.059 0.000 1.119 326 W HN -0.146 nan 8.180 nan 0.000 0.542 327 K N -0.010 120.212 120.400 -0.296 0.000 2.009 327 K HA -0.219 4.084 4.320 -0.029 0.000 0.210 327 K C 1.951 178.386 176.600 -0.275 0.000 1.049 327 K CA 2.260 58.191 56.287 -0.594 0.000 0.929 327 K CB -0.746 31.195 32.500 -0.931 0.000 0.714 327 K HN 0.213 nan 8.250 nan 0.000 0.440 328 I N 0.923 121.328 120.570 -0.275 0.000 2.226 328 I HA -0.267 3.886 4.170 -0.029 0.000 0.245 328 I C 2.527 178.556 176.117 -0.146 0.000 1.100 328 I CA 1.064 62.273 61.300 -0.152 0.000 1.374 328 I CB -0.358 37.555 38.000 -0.145 0.000 1.057 328 I HN 0.181 nan 8.210 nan 0.000 0.413 329 A N 0.764 123.494 122.820 -0.149 0.000 1.930 329 A HA -0.132 4.171 4.320 -0.029 0.000 0.217 329 A C 2.298 179.736 177.584 -0.243 0.000 1.175 329 A CA 1.254 53.215 52.037 -0.127 0.000 0.627 329 A CB -0.740 18.241 19.000 -0.031 0.000 0.815 329 A HN 0.356 nan 8.150 nan 0.000 0.443 330 L N -0.756 120.236 121.223 -0.385 0.000 2.017 330 L HA -0.196 4.126 4.340 -0.029 0.000 0.208 330 L C 3.050 179.538 176.870 -0.637 0.000 1.073 330 L CA 1.120 55.646 54.840 -0.524 0.000 0.745 330 L CB -0.450 41.291 42.059 -0.531 0.000 0.894 330 L HN 0.429 nan 8.230 nan 0.000 0.432 331 A N -0.749 121.684 122.820 -0.645 0.000 2.070 331 A HA -0.243 4.060 4.320 -0.029 0.000 0.220 331 A C 2.198 179.159 177.584 -1.037 0.000 1.159 331 A CA 1.505 52.785 52.037 -1.262 0.000 0.656 331 A CB -0.497 18.150 19.000 -0.589 0.000 0.800 331 A HN 0.476 nan 8.150 nan 0.000 0.453 332 E N -0.143 119.735 120.200 -0.537 0.000 2.209 332 E HA -0.171 4.162 4.350 -0.029 0.000 0.196 332 E C 1.696 178.125 176.600 -0.285 0.000 0.993 332 E CA 0.828 57.034 56.400 -0.323 0.000 0.819 332 E CB -0.206 29.385 29.700 -0.182 0.000 0.745 332 E HN 0.703 nan 8.360 nan 0.000 0.477 333 L N -0.259 120.719 121.223 -0.408 0.000 2.131 333 L HA -0.159 4.164 4.340 -0.029 0.000 0.210 333 L C 1.936 178.775 176.870 -0.051 0.000 1.092 333 L CA 1.265 55.998 54.840 -0.180 0.000 0.759 333 L CB -0.212 41.739 42.059 -0.180 0.000 0.903 333 L HN 0.321 nan 8.230 nan 0.000 0.435 334 F N -3.804 116.037 119.950 -0.182 0.000 2.856 334 F HA 0.304 4.816 4.527 -0.026 0.000 0.338 334 F C 2.116 177.736 175.800 -0.298 0.000 1.005 334 F CA -0.607 57.204 58.000 -0.316 0.000 1.155 334 F CB -0.421 38.317 39.000 -0.436 0.000 1.010 334 F HN -0.333 nan 8.300 nan 0.000 0.587 335 R N 0.758 121.063 120.500 -0.326 0.000 2.120 335 R HA -0.151 4.172 4.340 -0.029 0.000 0.234 335 R C 2.045 178.342 176.300 -0.004 0.000 1.123 335 R CA 1.991 58.029 56.100 -0.103 0.000 0.975 335 R CB -0.868 29.335 30.300 -0.162 0.000 0.866 335 R HN 0.650 nan 8.270 nan 0.000 0.446 336 Y N 0.639 120.892 120.300 -0.078 0.000 2.403 336 Y HA -0.087 4.444 4.550 -0.031 0.000 0.291 336 Y C 1.831 177.739 175.900 0.013 0.000 1.143 336 Y CA 0.850 58.932 58.100 -0.031 0.000 1.257 336 Y CB -0.559 37.873 38.460 -0.047 0.000 0.984 336 Y HN 0.086 nan 8.280 nan 0.000 0.550 337 I N -0.837 119.365 120.570 -0.613 0.000 3.251 337 I HA 0.040 4.193 4.170 -0.029 0.000 0.277 337 I C 0.438 176.502 176.117 -0.088 0.000 1.268 337 I CA 0.181 61.214 61.300 -0.444 0.000 1.449 337 I CB -0.534 37.176 38.000 -0.482 0.000 1.083 337 I HN 0.086 nan 8.210 nan 0.000 0.464 338 N N 2.808 121.509 118.700 0.002 0.000 2.411 338 N HA 0.161 4.883 4.740 -0.029 0.000 0.265 338 N C 1.080 176.634 175.510 0.074 0.000 1.266 338 N CA 1.476 54.611 53.050 0.141 0.000 0.889 338 N CB 0.215 38.814 38.487 0.187 0.000 1.069 338 N HN 0.563 nan 8.380 nan 0.000 0.476 339 G N 1.751 110.572 108.800 0.034 0.000 2.176 339 G HA2 -0.254 3.689 3.960 -0.029 0.000 0.252 339 G HA3 -0.254 3.689 3.960 -0.029 0.000 0.252 339 G C 0.211 175.048 174.900 -0.107 0.000 1.024 339 G CA 0.779 45.740 45.100 -0.231 0.000 0.755 339 G HN 0.966 nan 8.290 nan 0.000 0.507 340 T N -3.612 110.928 114.554 -0.024 0.000 2.831 340 T HA 0.608 4.941 4.350 -0.029 0.000 0.287 340 T C 0.318 175.042 174.700 0.040 0.000 1.070 340 T CA 0.344 62.445 62.100 0.002 0.000 1.010 340 T CB 1.976 70.854 68.868 0.017 0.000 1.264 340 T HN 0.289 nan 8.240 nan 0.000 0.532 341 D N -0.580 119.850 120.400 0.050 0.000 2.460 341 D HA 0.212 4.835 4.640 -0.029 0.000 0.229 341 D C 0.270 176.651 176.300 0.135 0.000 1.170 341 D CA -0.402 53.646 54.000 0.081 0.000 0.827 341 D CB -1.227 39.600 40.800 0.045 0.000 0.973 341 D HN 0.496 nan 8.370 nan 0.000 0.496 342 C N -0.071 119.310 119.300 0.135 0.000 2.396 342 C HA 0.618 5.060 4.460 -0.029 0.000 0.359 342 C C 0.079 175.252 174.990 0.305 0.000 1.307 342 C CA -0.777 58.344 59.018 0.171 0.000 2.392 342 C CB 0.849 28.622 27.740 0.054 0.000 2.245 342 C HN 0.500 nan 8.230 nan 0.000 0.615 343 W N -0.036 121.300 121.300 0.060 0.000 3.167 343 W HA 0.550 5.195 4.660 -0.025 0.000 0.324 343 W C -0.657 175.917 176.519 0.092 0.000 1.230 343 W CA -0.409 56.994 57.345 0.095 0.000 1.184 343 W CB 2.169 31.797 29.460 0.279 0.000 1.414 343 W HN 0.817 nan 8.180 nan 0.000 0.551 344 S N 0.862 116.070 115.700 -0.819 0.000 2.648 344 S HA 0.776 5.228 4.470 -0.029 0.000 0.305 344 S C -0.292 174.159 174.600 -0.249 0.000 1.094 344 S CA -0.484 57.464 58.200 -0.420 0.000 0.983 344 S CB 1.970 64.910 63.200 -0.432 0.000 1.101 344 S HN 0.446 nan 8.310 nan 0.000 0.514 345 T N -0.950 113.634 114.554 0.050 0.000 2.940 345 T HA 0.758 5.091 4.350 -0.029 0.000 0.288 345 T C -0.684 174.200 174.700 0.307 0.000 1.033 345 T CA -0.849 61.430 62.100 0.298 0.000 1.033 345 T CB 0.771 69.911 68.868 0.454 0.000 1.079 345 T HN 0.560 nan 8.240 nan 0.000 0.496 346 I N 3.165 124.001 120.570 0.443 0.000 2.512 346 I HA 0.518 4.671 4.170 -0.029 0.000 0.287 346 I C -1.203 175.238 176.117 0.539 0.000 1.069 346 I CA -0.830 60.661 61.300 0.317 0.000 1.056 346 I CB 1.278 39.385 38.000 0.179 0.000 1.229 346 I HN 1.036 nan 8.210 nan 0.000 0.429 347 Y N 4.948 125.414 120.300 0.277 0.000 2.662 347 Y HA 0.588 5.123 4.550 -0.026 0.000 0.334 347 Y C -0.983 175.125 175.900 0.347 0.000 1.185 347 Y CA -1.047 57.247 58.100 0.324 0.000 1.074 347 Y CB 1.165 39.775 38.460 0.250 0.000 1.330 347 Y HN 0.279 nan 8.280 nan 0.000 0.458 348 L N 0.555 121.995 121.223 0.362 0.000 2.840 348 L HA 0.452 4.775 4.340 -0.029 0.000 0.249 348 L C -0.259 176.795 176.870 0.307 0.000 1.119 348 L CA 0.226 55.255 54.840 0.314 0.000 0.930 348 L CB 0.920 43.242 42.059 0.439 0.000 1.295 348 L HN 0.702 nan 8.230 nan 0.000 0.534 349 E N 0.890 121.286 120.200 0.326 0.000 2.343 349 E HA 0.458 4.790 4.350 -0.029 0.000 0.270 349 E C -1.316 175.247 176.600 -0.062 0.000 0.895 349 E CA -0.555 55.909 56.400 0.107 0.000 0.767 349 E CB 2.264 32.054 29.700 0.150 0.000 1.248 349 E HN 0.143 nan 8.360 nan 0.000 0.440 350 N N -0.973 117.431 118.700 -0.493 0.000 3.308 350 N HA 0.025 4.747 4.740 -0.029 0.000 0.276 350 N C 0.153 174.927 175.510 -1.227 0.000 1.533 350 N CA -0.647 51.920 53.050 -0.805 0.000 0.878 350 N CB 0.021 38.249 38.487 -0.432 0.000 1.566 350 N HN 0.535 nan 8.380 nan 0.000 0.546 351 H N -1.880 116.609 119.070 -0.969 0.000 2.556 351 H HA 0.203 4.742 4.556 -0.028 0.000 0.268 351 H C -0.736 174.332 175.328 -0.434 0.000 0.996 351 H CA 0.690 56.310 56.048 -0.714 0.000 1.157 351 H CB -0.180 29.357 29.762 -0.375 0.000 1.355 351 H HN 0.528 nan 8.280 nan 0.000 0.597 352 D N 0.576 120.426 120.400 -0.918 0.000 2.395 352 D HA 0.105 4.727 4.640 -0.029 0.000 0.213 352 D C 0.136 176.191 176.300 -0.409 0.000 1.110 352 D CA 0.156 53.782 54.000 -0.624 0.000 0.835 352 D CB 0.843 41.253 40.800 -0.651 0.000 0.965 352 D HN 0.298 nan 8.370 nan 0.000 0.505 353 Q N 0.730 120.288 119.800 -0.405 0.000 2.413 353 Q HA 0.394 4.717 4.340 -0.029 0.000 0.276 353 Q C -2.442 173.422 176.000 -0.226 0.000 1.099 353 Q CA -1.831 53.794 55.803 -0.297 0.000 0.814 353 Q CB 2.886 31.459 28.738 -0.275 0.000 1.379 353 Q HN -0.008 nan 8.270 nan 0.000 0.436 354 P HA 0.190 nan 4.420 nan 0.000 0.277 354 P C -0.426 176.752 177.300 -0.202 0.000 1.276 354 P CA -0.493 62.481 63.100 -0.211 0.000 0.788 354 P CB 0.798 32.295 31.700 -0.337 0.000 1.114 355 R N 0.250 120.619 120.500 -0.218 0.000 2.438 355 R HA 0.128 4.450 4.340 -0.029 0.000 0.287 355 R C 1.717 177.931 176.300 -0.142 0.000 1.077 355 R CA 0.055 56.081 56.100 -0.124 0.000 1.034 355 R CB -0.167 30.070 30.300 -0.105 0.000 0.993 355 R HN 0.586 nan 8.270 nan 0.000 0.459 356 S N 2.230 117.939 115.700 0.015 0.000 2.402 356 S HA -0.101 4.352 4.470 -0.029 0.000 0.229 356 S C 1.941 176.576 174.600 0.059 0.000 1.021 356 S CA 0.700 58.977 58.200 0.129 0.000 0.974 356 S CB -0.258 63.181 63.200 0.400 0.000 0.800 356 S HN 0.609 nan 8.310 nan 0.000 0.484 357 I N 1.959 122.548 120.570 0.032 0.000 2.226 357 I HA -0.170 3.982 4.170 -0.029 0.000 0.245 357 I C 2.757 178.788 176.117 -0.144 0.000 1.100 357 I CA 1.571 62.852 61.300 -0.031 0.000 1.374 357 I CB -0.967 37.006 38.000 -0.045 0.000 1.057 357 I HN 0.331 nan 8.210 nan 0.000 0.413 358 T N 0.447 114.880 114.554 -0.202 0.000 2.746 358 T HA -0.129 4.203 4.350 -0.029 0.000 0.267 358 T C 2.073 176.574 174.700 -0.332 0.000 1.039 358 T CA 1.091 63.032 62.100 -0.264 0.000 1.142 358 T CB -0.140 68.533 68.868 -0.324 0.000 0.866 358 T HN 0.219 nan 8.240 nan 0.000 0.444 359 R N 0.011 120.206 120.500 -0.508 0.000 2.073 359 R HA 0.076 4.399 4.340 -0.029 0.000 0.229 359 R C 1.459 177.279 176.300 -0.800 0.000 1.120 359 R CA 1.157 56.738 56.100 -0.864 0.000 0.967 359 R CB -0.340 29.009 30.300 -1.585 0.000 0.862 359 R HN 0.449 nan 8.270 nan 0.000 0.436 360 F N -1.777 118.077 119.950 -0.159 0.000 2.817 360 F HA 0.366 4.875 4.527 -0.030 0.000 0.333 360 F C 1.318 177.127 175.800 0.016 0.000 1.085 360 F CA -0.203 57.623 58.000 -0.290 0.000 1.170 360 F CB 0.156 38.770 39.000 -0.643 0.000 1.066 360 F HN -0.024 nan 8.300 nan 0.000 0.564 361 G N -0.905 107.965 108.800 0.117 0.000 3.247 361 G HA2 0.397 4.339 3.960 -0.029 0.000 0.163 361 G HA3 0.397 4.339 3.960 -0.029 0.000 0.163 361 G C -1.516 173.222 174.900 -0.269 0.000 1.206 361 G CA -0.063 45.007 45.100 -0.050 0.000 0.918 361 G HN -0.047 nan 8.290 nan 0.000 0.625 362 D N -0.316 119.747 120.400 -0.562 0.000 2.602 362 D HA 0.229 4.852 4.640 -0.029 0.000 0.245 362 D C -0.484 175.621 176.300 -0.326 0.000 1.325 362 D CA -0.538 53.233 54.000 -0.383 0.000 0.952 362 D CB 1.614 42.176 40.800 -0.398 0.000 1.317 362 D HN 0.269 nan 8.370 nan 0.000 0.577 363 D N 1.402 121.675 120.400 -0.212 0.000 2.336 363 D HA -0.015 4.607 4.640 -0.029 0.000 0.229 363 D C 0.329 176.544 176.300 -0.141 0.000 1.061 363 D CA -0.201 53.694 54.000 -0.175 0.000 0.875 363 D CB -0.205 40.501 40.800 -0.157 0.000 0.904 363 D HN 0.186 nan 8.370 nan 0.000 0.525 364 S N -0.248 115.370 115.700 -0.136 0.000 2.566 364 S HA 0.108 4.561 4.470 -0.029 0.000 0.280 364 S C -1.474 173.067 174.600 -0.099 0.000 1.343 364 S CA -0.850 57.291 58.200 -0.097 0.000 1.036 364 S CB 1.193 64.349 63.200 -0.074 0.000 0.866 364 S HN -0.152 nan 8.310 nan 0.000 0.526 365 P HA -0.148 nan 4.420 nan 0.000 0.216 365 P C 1.408 178.664 177.300 -0.074 0.000 1.150 365 P CA 1.404 64.463 63.100 -0.068 0.000 0.843 365 P CB 0.053 31.722 31.700 -0.051 0.000 0.787 366 K N -0.904 119.456 120.400 -0.067 0.000 2.057 366 K HA -0.102 4.200 4.320 -0.029 0.000 0.206 366 K C 1.167 177.708 176.600 -0.098 0.000 1.050 366 K CA 1.398 57.650 56.287 -0.059 0.000 0.935 366 K CB -0.131 32.354 32.500 -0.024 0.000 0.715 366 K HN 0.043 nan 8.250 nan 0.000 0.439 367 N N 0.123 118.728 118.700 -0.158 0.000 2.184 367 N HA 0.004 4.726 4.740 -0.029 0.000 0.206 367 N C 1.182 176.467 175.510 -0.374 0.000 1.151 367 N CA 0.136 53.003 53.050 -0.305 0.000 0.878 367 N CB 0.402 38.623 38.487 -0.445 0.000 1.014 367 N HN 0.327 nan 8.380 nan 0.000 0.512 368 R N 0.221 120.572 120.500 -0.249 0.000 2.120 368 R HA 0.045 4.367 4.340 -0.029 0.000 0.234 368 R C 1.356 177.546 176.300 -0.184 0.000 1.123 368 R CA 1.039 57.009 56.100 -0.216 0.000 0.975 368 R CB -0.639 29.577 30.300 -0.140 0.000 0.866 368 R HN -0.133 nan 8.270 nan 0.000 0.446 369 V N 1.387 121.201 119.914 -0.167 0.000 2.283 369 V HA -0.175 3.928 4.120 -0.029 0.000 0.243 369 V C 2.305 178.268 176.094 -0.218 0.000 1.039 369 V CA 1.483 63.694 62.300 -0.147 0.000 1.016 369 V CB -0.430 31.320 31.823 -0.122 0.000 0.650 369 V HN 0.227 nan 8.190 nan 0.000 0.449 370 I N 1.029 121.448 120.570 -0.252 0.000 2.286 370 I HA -0.198 3.955 4.170 -0.029 0.000 0.248 370 I C 2.628 178.591 176.117 -0.255 0.000 1.115 370 I CA 2.000 63.141 61.300 -0.265 0.000 1.392 370 I CB -0.293 37.597 38.000 -0.184 0.000 1.065 370 I HN 0.438 nan 8.210 nan 0.000 0.418 371 S N -0.373 115.101 115.700 -0.377 0.000 2.406 371 S HA 0.012 4.464 4.470 -0.029 0.000 0.228 371 S C 2.256 176.754 174.600 -0.171 0.000 1.020 371 S CA 0.584 58.546 58.200 -0.397 0.000 0.965 371 S CB -1.369 61.254 63.200 -0.961 0.000 0.798 371 S HN 0.457 nan 8.310 nan 0.000 0.488 372 G N 1.994 110.709 108.800 -0.141 0.000 2.418 372 G HA2 -0.157 3.785 3.960 -0.029 0.000 0.217 372 G HA3 -0.157 3.785 3.960 -0.029 0.000 0.217 372 G C 1.555 176.440 174.900 -0.026 0.000 1.158 372 G CA 0.789 45.894 45.100 0.008 0.000 0.771 372 G HN 0.582 nan 8.290 nan 0.000 0.545 373 K N -0.493 119.761 120.400 -0.244 0.000 2.097 373 K HA 0.052 4.354 4.320 -0.029 0.000 0.205 373 K C 2.342 178.724 176.600 -0.364 0.000 1.050 373 K CA 0.718 56.664 56.287 -0.568 0.000 0.938 373 K CB -0.260 31.535 32.500 -1.174 0.000 0.718 373 K HN 0.253 nan 8.250 nan 0.000 0.442 374 L N 1.586 122.673 121.223 -0.227 0.000 2.042 374 L HA -0.160 4.162 4.340 -0.029 0.000 0.210 374 L C 1.861 178.746 176.870 0.025 0.000 1.076 374 L CA 1.552 56.307 54.840 -0.142 0.000 0.749 374 L CB -0.323 41.627 42.059 -0.182 0.000 0.893 374 L HN 0.121 nan 8.230 nan 0.000 0.432 375 L N -1.383 119.937 121.223 0.162 0.000 2.083 375 L HA -0.201 4.122 4.340 -0.029 0.000 0.209 375 L C 2.703 179.716 176.870 0.238 0.000 1.083 375 L CA 1.440 56.499 54.840 0.365 0.000 0.752 375 L CB -0.769 41.567 42.059 0.462 0.000 0.899 375 L HN 0.361 nan 8.230 nan 0.000 0.433 376 S N -0.414 115.291 115.700 0.008 0.000 2.368 376 S HA -0.145 4.308 4.470 -0.029 0.000 0.225 376 S C 1.996 176.553 174.600 -0.072 0.000 1.030 376 S CA 1.259 59.197 58.200 -0.438 0.000 0.999 376 S CB -0.124 62.490 63.200 -0.976 0.000 0.844 376 S HN 0.182 nan 8.310 nan 0.000 0.459 377 V N 2.244 122.237 119.914 0.131 0.000 2.287 377 V HA -0.149 3.953 4.120 -0.029 0.000 0.248 377 V C 2.439 178.635 176.094 0.169 0.000 1.053 377 V CA 1.902 64.328 62.300 0.211 0.000 1.027 377 V CB -0.855 31.002 31.823 0.056 0.000 0.646 377 V HN 0.540 nan 8.190 nan 0.000 0.447 378 L N -0.064 121.248 121.223 0.150 0.000 1.989 378 L HA -0.178 4.145 4.340 -0.029 0.000 0.211 378 L C 2.220 179.186 176.870 0.160 0.000 1.071 378 L CA 2.041 56.974 54.840 0.155 0.000 0.749 378 L CB -0.630 41.551 42.059 0.204 0.000 0.890 378 L HN 0.213 nan 8.230 nan 0.000 0.431 379 L N -0.379 120.958 121.223 0.190 0.000 2.141 379 L HA -0.160 4.163 4.340 -0.029 0.000 0.209 379 L C 2.700 179.684 176.870 0.191 0.000 1.094 379 L CA 1.279 56.248 54.840 0.216 0.000 0.763 379 L CB -0.870 41.421 42.059 0.387 0.000 0.908 379 L HN 0.576 nan 8.230 nan 0.000 0.437 380 S N 0.202 116.008 115.700 0.178 0.000 2.419 380 S HA -0.139 4.313 4.470 -0.029 0.000 0.233 380 S C 1.837 176.539 174.600 0.170 0.000 1.016 380 S CA 0.944 59.251 58.200 0.179 0.000 0.974 380 S CB -0.208 63.120 63.200 0.212 0.000 0.786 380 S HN 0.362 nan 8.310 nan 0.000 0.492 381 A N 0.299 123.238 122.820 0.198 0.000 2.308 381 A HA 0.568 4.871 4.320 -0.029 0.000 0.217 381 A C 0.649 178.277 177.584 0.074 0.000 1.216 381 A CA -0.386 51.773 52.037 0.204 0.000 0.864 381 A CB -0.087 19.111 19.000 0.329 0.000 0.902 381 A HN 0.514 nan 8.150 nan 0.000 0.499 382 L N 0.602 121.795 121.223 -0.049 0.000 2.325 382 L HA 0.315 4.637 4.340 -0.029 0.000 0.279 382 L C -0.016 176.653 176.870 -0.336 0.000 1.054 382 L CA -0.582 54.066 54.840 -0.321 0.000 0.804 382 L CB 1.591 43.415 42.059 -0.393 0.000 1.200 382 L HN -0.033 nan 8.230 nan 0.000 0.436 383 T N 2.006 116.227 114.554 -0.555 0.000 2.834 383 T HA 0.532 4.864 4.350 -0.029 0.000 0.298 383 T C 0.379 174.768 174.700 -0.518 0.000 0.966 383 T CA 0.301 62.130 62.100 -0.451 0.000 1.141 383 T CB 0.942 69.536 68.868 -0.457 0.000 0.905 383 T HN 0.940 nan 8.240 nan 0.000 0.535 384 G N 2.253 110.791 108.800 -0.438 0.000 2.361 384 G HA2 0.138 4.080 3.960 -0.029 0.000 0.331 384 G HA3 0.138 4.080 3.960 -0.029 0.000 0.331 384 G C -0.682 174.315 174.900 0.162 0.000 1.324 384 G CA -1.135 43.674 45.100 -0.484 0.000 0.984 384 G HN 0.615 nan 8.290 nan 0.000 0.586 385 T N 1.059 115.851 114.554 0.398 0.000 2.752 385 T HA 0.420 4.752 4.350 -0.029 0.000 0.295 385 T C 0.371 175.300 174.700 0.381 0.000 0.923 385 T CA 0.105 62.481 62.100 0.461 0.000 1.112 385 T CB 0.932 70.123 68.868 0.538 0.000 0.884 385 T HN 0.807 nan 8.240 nan 0.000 0.525 386 L N 5.393 126.789 121.223 0.289 0.000 2.305 386 L HA 0.448 4.770 4.340 -0.029 0.000 0.281 386 L C -1.285 175.746 176.870 0.267 0.000 1.085 386 L CA -0.338 54.705 54.840 0.338 0.000 0.813 386 L CB 0.027 42.261 42.059 0.292 0.000 1.157 386 L HN 0.518 nan 8.230 nan 0.000 0.436 387 Y N 3.845 124.410 120.300 0.441 0.000 2.364 387 Y HA 0.632 5.165 4.550 -0.029 0.000 0.340 387 Y C -0.270 175.822 175.900 0.320 0.000 0.975 387 Y CA -0.772 57.588 58.100 0.434 0.000 1.089 387 Y CB 2.035 40.757 38.460 0.436 0.000 1.192 387 Y HN 0.293 nan 8.280 nan 0.000 0.454 388 V N 4.105 124.212 119.914 0.322 0.000 2.448 388 V HA 0.250 4.353 4.120 -0.029 0.000 0.295 388 V C -1.082 174.983 176.094 -0.048 0.000 1.025 388 V CA -1.158 61.187 62.300 0.075 0.000 0.859 388 V CB 1.391 33.155 31.823 -0.099 0.000 0.988 388 V HN 0.625 nan 8.190 nan 0.000 0.431 389 Y N 4.341 124.528 120.300 -0.188 0.000 2.334 389 Y HA 0.427 4.960 4.550 -0.028 0.000 0.328 389 Y C 0.744 176.402 175.900 -0.403 0.000 1.130 389 Y CA -1.073 56.845 58.100 -0.304 0.000 1.163 389 Y CB 1.305 39.677 38.460 -0.147 0.000 1.207 389 Y HN 0.804 nan 8.280 nan 0.000 0.471 390 Q N 3.992 122.977 119.800 -1.357 0.000 2.308 390 Q HA 0.263 4.586 4.340 -0.029 0.000 0.313 390 Q C 0.847 176.586 176.000 -0.436 0.000 1.075 390 Q CA 0.904 56.237 55.803 -0.782 0.000 0.995 390 Q CB -0.040 28.408 28.738 -0.483 0.000 1.107 390 Q HN 1.131 nan 8.270 nan 0.000 0.380 391 G N 2.063 110.786 108.800 -0.129 0.000 2.258 391 G HA2 -0.418 3.524 3.960 -0.029 0.000 0.233 391 G HA3 -0.418 3.524 3.960 -0.029 0.000 0.233 391 G C 0.782 175.676 174.900 -0.009 0.000 1.006 391 G CA 0.404 45.465 45.100 -0.065 0.000 0.620 391 G HN 0.715 nan 8.290 nan 0.000 0.511 392 Q N 0.687 120.471 119.800 -0.027 0.000 2.135 392 Q HA -0.158 4.165 4.340 -0.029 0.000 0.204 392 Q C 2.447 178.406 176.000 -0.069 0.000 0.981 392 Q CA 2.076 57.883 55.803 0.007 0.000 0.856 392 Q CB -0.209 28.521 28.738 -0.013 0.000 0.902 392 Q HN 0.734 nan 8.270 nan 0.000 0.425 393 E N 0.324 120.397 120.200 -0.212 0.000 2.338 393 E HA -0.168 4.165 4.350 -0.029 0.000 0.197 393 E C 1.520 178.201 176.600 0.137 0.000 1.007 393 E CA 0.765 57.014 56.400 -0.252 0.000 0.849 393 E CB -0.178 29.426 29.700 -0.160 0.000 0.774 393 E HN 0.516 nan 8.360 nan 0.000 0.506 394 L N 0.131 121.421 121.223 0.113 0.000 2.567 394 L HA 0.242 4.565 4.340 -0.029 0.000 0.225 394 L C 1.224 178.173 176.870 0.132 0.000 1.119 394 L CA 0.305 55.221 54.840 0.125 0.000 0.871 394 L CB -0.176 41.913 42.059 0.050 0.000 1.036 394 L HN 0.292 nan 8.230 nan 0.000 0.459 395 G N 1.123 110.021 108.800 0.163 0.000 2.246 395 G HA2 -0.329 3.613 3.960 -0.029 0.000 0.273 395 G HA3 -0.329 3.613 3.960 -0.029 0.000 0.273 395 G C 0.174 175.113 174.900 0.066 0.000 1.055 395 G CA 0.238 45.419 45.100 0.136 0.000 0.851 395 G HN 0.396 nan 8.290 nan 0.000 0.500 396 Q N 0.016 119.850 119.800 0.057 0.000 2.386 396 Q HA 0.510 4.833 4.340 -0.029 0.000 0.282 396 Q C 0.928 176.929 176.000 0.001 0.000 1.050 396 Q CA 0.523 56.342 55.803 0.026 0.000 0.918 396 Q CB 0.378 29.132 28.738 0.027 0.000 1.266 396 Q HN 1.119 nan 8.270 nan 0.000 0.423 397 I N -0.501 120.051 120.570 -0.030 0.000 3.067 397 I HA 0.594 4.747 4.170 -0.029 0.000 0.312 397 I C -0.480 175.562 176.117 -0.125 0.000 1.073 397 I CA -1.504 59.743 61.300 -0.087 0.000 1.016 397 I CB 1.750 39.694 38.000 -0.093 0.000 1.227 397 I HN 0.383 nan 8.210 nan 0.000 0.456 398 N N 2.090 120.643 118.700 -0.246 0.000 2.374 398 N HA 0.199 4.921 4.740 -0.029 0.000 0.241 398 N C -0.552 174.827 175.510 -0.218 0.000 1.262 398 N CA 0.005 52.825 53.050 -0.384 0.000 0.880 398 N CB 0.145 38.161 38.487 -0.786 0.000 1.105 398 N HN 0.527 nan 8.380 nan 0.000 0.438 399 F N -0.657 119.257 119.950 -0.061 0.000 2.403 399 F HA 0.497 5.008 4.527 -0.027 0.000 0.320 399 F C 0.356 176.027 175.800 -0.215 0.000 1.176 399 F CA -0.570 57.257 58.000 -0.287 0.000 1.206 399 F CB 0.378 38.884 39.000 -0.823 0.000 1.235 399 F HN 0.152 nan 8.300 nan 0.000 0.565 400 K N 0.391 120.899 120.400 0.181 0.000 2.371 400 K HA 0.374 4.677 4.320 -0.029 0.000 0.251 400 K C -0.888 175.890 176.600 0.297 0.000 0.934 400 K CA -1.056 55.329 56.287 0.164 0.000 0.798 400 K CB 1.624 34.175 32.500 0.086 0.000 1.204 400 K HN 0.780 nan 8.250 nan 0.000 0.427 401 N N 0.234 119.086 118.700 0.253 0.000 2.747 401 N HA -0.179 4.544 4.740 -0.029 0.000 0.249 401 N C -1.350 174.359 175.510 0.331 0.000 1.107 401 N CA 0.419 53.611 53.050 0.237 0.000 0.707 401 N CB -0.690 37.882 38.487 0.141 0.000 1.054 401 N HN 0.424 nan 8.380 nan 0.000 0.555 402 W N 1.290 122.638 121.300 0.079 0.000 2.316 402 W HA 0.379 5.023 4.660 -0.027 0.000 0.311 402 W C -1.728 174.852 176.519 0.101 0.000 1.217 402 W CA -1.853 55.468 57.345 -0.039 0.000 1.199 402 W CB -0.208 29.096 29.460 -0.261 0.000 1.202 402 W HN -0.046 nan 8.180 nan 0.000 0.528 403 P HA -0.003 nan 4.420 nan 0.000 0.272 403 P C 0.851 178.332 177.300 0.301 0.000 1.230 403 P CA -0.295 62.910 63.100 0.175 0.000 0.788 403 P CB 0.982 32.703 31.700 0.035 0.000 0.949 404 V N 1.839 121.882 119.914 0.215 0.000 2.392 404 V HA -0.226 3.876 4.120 -0.029 0.000 0.249 404 V C 1.976 178.171 176.094 0.168 0.000 1.059 404 V CA 2.288 64.676 62.300 0.147 0.000 1.051 404 V CB -1.006 30.809 31.823 -0.014 0.000 0.658 404 V HN 0.712 nan 8.190 nan 0.000 0.455 405 E N -0.370 119.868 120.200 0.064 0.000 2.338 405 E HA -0.274 4.058 4.350 -0.029 0.000 0.197 405 E C 1.923 178.588 176.600 0.109 0.000 1.007 405 E CA 1.225 57.646 56.400 0.035 0.000 0.849 405 E CB -0.366 29.325 29.700 -0.015 0.000 0.774 405 E HN 0.594 nan 8.360 nan 0.000 0.506 406 K N -0.006 120.471 120.400 0.128 0.000 2.296 406 K HA 0.023 4.326 4.320 -0.029 0.000 0.200 406 K C 0.051 176.858 176.600 0.345 0.000 1.048 406 K CA 0.095 56.400 56.287 0.030 0.000 0.966 406 K CB 0.007 32.199 32.500 -0.513 0.000 0.754 406 K HN 0.132 nan 8.250 nan 0.000 0.466 407 Y N 1.563 122.043 120.300 0.300 0.000 2.526 407 Y HA -0.097 4.435 4.550 -0.030 0.000 0.330 407 Y C 1.456 177.467 175.900 0.185 0.000 1.156 407 Y CA -0.385 57.926 58.100 0.351 0.000 1.419 407 Y CB 0.734 39.323 38.460 0.215 0.000 1.250 407 Y HN 0.157 nan 8.280 nan 0.000 0.540 408 E N -0.537 119.734 120.200 0.119 0.000 2.250 408 E HA -0.061 4.272 4.350 -0.029 0.000 0.192 408 E C -0.048 176.553 176.600 0.002 0.000 0.986 408 E CA 0.312 56.676 56.400 -0.060 0.000 0.849 408 E CB -0.038 29.390 29.700 -0.452 0.000 0.797 408 E HN 0.435 nan 8.360 nan 0.000 0.482 409 D N 0.802 121.205 120.400 0.005 0.000 2.450 409 D HA -0.078 4.545 4.640 -0.029 0.000 0.247 409 D C 1.103 177.379 176.300 -0.040 0.000 1.162 409 D CA 0.045 54.038 54.000 -0.011 0.000 0.879 409 D CB 1.619 42.424 40.800 0.010 0.000 1.163 409 D HN -0.002 nan 8.370 nan 0.000 0.472 410 V N 4.417 124.267 119.914 -0.106 0.000 2.453 410 V HA -0.229 3.874 4.120 -0.029 0.000 0.252 410 V C 2.009 177.935 176.094 -0.280 0.000 1.068 410 V CA 2.526 64.733 62.300 -0.156 0.000 1.070 410 V CB -0.310 31.419 31.823 -0.157 0.000 0.664 410 V HN 0.723 nan 8.190 nan 0.000 0.461 411 E N -0.601 119.306 120.200 -0.487 0.000 2.110 411 E HA -0.206 4.126 4.350 -0.029 0.000 0.193 411 E C 2.128 178.727 176.600 -0.002 0.000 0.988 411 E CA 1.712 57.919 56.400 -0.320 0.000 0.804 411 E CB -0.036 29.554 29.700 -0.183 0.000 0.745 411 E HN 0.601 nan 8.360 nan 0.000 0.458 412 I N 0.863 121.427 120.570 -0.010 0.000 2.233 412 I HA -0.171 3.981 4.170 -0.029 0.000 0.243 412 I C 2.489 178.704 176.117 0.163 0.000 1.093 412 I CA 1.121 62.469 61.300 0.080 0.000 1.380 412 I CB -1.172 36.813 38.000 -0.026 0.000 1.067 412 I HN 0.118 nan 8.210 nan 0.000 0.413 413 R N 0.775 121.329 120.500 0.091 0.000 2.083 413 R HA -0.175 4.147 4.340 -0.029 0.000 0.237 413 R C 2.060 178.440 176.300 0.133 0.000 1.137 413 R CA 1.619 57.779 56.100 0.100 0.000 0.951 413 R CB -0.299 30.042 30.300 0.069 0.000 0.851 413 R HN 0.387 nan 8.270 nan 0.000 0.434 414 N N 0.387 119.156 118.700 0.114 0.000 2.142 414 N HA -0.105 4.617 4.740 -0.029 0.000 0.186 414 N C 1.375 176.945 175.510 0.101 0.000 1.023 414 N CA 0.983 54.111 53.050 0.129 0.000 0.852 414 N CB -0.383 38.216 38.487 0.186 0.000 0.998 414 N HN 0.197 nan 8.380 nan 0.000 0.424 415 N N 0.037 118.798 118.700 0.101 0.000 2.142 415 N HA -0.156 4.566 4.740 -0.029 0.000 0.186 415 N C 1.651 176.970 175.510 -0.317 0.000 1.023 415 N CA 0.622 53.651 53.050 -0.034 0.000 0.852 415 N CB -0.381 38.163 38.487 0.095 0.000 0.998 415 N HN 0.335 nan 8.380 nan 0.000 0.424 416 Y N 2.015 122.091 120.300 -0.373 0.000 2.128 416 Y HA -0.201 4.331 4.550 -0.029 0.000 0.284 416 Y C 1.941 177.748 175.900 -0.156 0.000 1.154 416 Y CA 1.930 59.835 58.100 -0.325 0.000 1.149 416 Y CB -0.443 38.002 38.460 -0.025 0.000 0.976 416 Y HN 0.144 nan 8.280 nan 0.000 0.505 417 N N -0.290 118.493 118.700 0.139 0.000 2.188 417 N HA -0.167 4.556 4.740 -0.029 0.000 0.184 417 N C 1.932 177.432 175.510 -0.017 0.000 1.018 417 N CA 0.814 53.919 53.050 0.092 0.000 0.858 417 N CB -0.303 38.264 38.487 0.134 0.000 0.989 417 N HN 0.464 nan 8.380 nan 0.000 0.426 418 A N 1.092 123.889 122.820 -0.038 0.000 1.898 418 A HA -0.088 4.215 4.320 -0.029 0.000 0.216 418 A C 2.104 179.628 177.584 -0.101 0.000 1.181 418 A CA 0.992 53.008 52.037 -0.035 0.000 0.620 418 A CB -0.567 18.426 19.000 -0.011 0.000 0.819 418 A HN 0.185 nan 8.150 nan 0.000 0.442 419 I N -0.464 119.995 120.570 -0.183 0.000 2.252 419 I HA -0.261 3.891 4.170 -0.029 0.000 0.245 419 I C 2.516 178.541 176.117 -0.153 0.000 1.102 419 I CA 1.805 63.018 61.300 -0.146 0.000 1.385 419 I CB -0.249 37.599 38.000 -0.254 0.000 1.064 419 I HN 0.399 nan 8.210 nan 0.000 0.414 420 K N 1.228 121.481 120.400 -0.245 0.000 2.044 420 K HA -0.296 4.006 4.320 -0.029 0.000 0.210 420 K C 2.125 178.670 176.600 -0.092 0.000 1.049 420 K CA 2.106 58.285 56.287 -0.180 0.000 0.927 420 K CB -0.161 32.238 32.500 -0.167 0.000 0.713 420 K HN 0.308 nan 8.250 nan 0.000 0.443 421 E N 0.178 120.333 120.200 -0.076 0.000 2.072 421 E HA -0.199 4.133 4.350 -0.029 0.000 0.191 421 E C 1.684 178.217 176.600 -0.111 0.000 0.985 421 E CA 1.388 57.756 56.400 -0.053 0.000 0.801 421 E CB 0.129 29.825 29.700 -0.006 0.000 0.750 421 E HN 0.424 nan 8.360 nan 0.000 0.452 422 E N -1.142 118.931 120.200 -0.211 0.000 2.122 422 E HA -0.086 4.246 4.350 -0.029 0.000 0.190 422 E C 1.642 177.933 176.600 -0.516 0.000 0.977 422 E CA 0.726 56.868 56.400 -0.430 0.000 0.820 422 E CB 0.219 29.512 29.700 -0.677 0.000 0.770 422 E HN 0.402 nan 8.360 nan 0.000 0.462 423 H N -1.486 117.539 119.070 -0.075 0.000 3.255 423 H HA 0.298 4.837 4.556 -0.029 0.000 0.256 423 H C 0.702 175.995 175.328 -0.058 0.000 1.049 423 H CA 0.833 56.841 56.048 -0.066 0.000 1.202 423 H CB 1.668 31.387 29.762 -0.072 0.000 1.497 423 H HN 0.168 nan 8.280 nan 0.000 0.503 424 G N 1.348 110.161 108.800 0.021 0.000 2.697 424 G HA2 -0.199 3.744 3.960 -0.029 0.000 0.686 424 G HA3 -0.199 3.744 3.960 -0.029 0.000 0.686 424 G C 0.355 175.237 174.900 -0.031 0.000 1.179 424 G CA 0.024 45.123 45.100 -0.002 0.000 0.765 424 G HN 0.248 nan 8.290 nan 0.000 0.649 425 E N 0.104 120.280 120.200 -0.040 0.000 2.106 425 E HA -0.125 4.207 4.350 -0.029 0.000 0.192 425 E C 1.245 177.842 176.600 -0.006 0.000 0.984 425 E CA 1.052 57.418 56.400 -0.057 0.000 0.806 425 E CB 0.061 29.771 29.700 0.016 0.000 0.750 425 E HN 0.373 nan 8.360 nan 0.000 0.458 426 N N 0.679 119.389 118.700 0.018 0.000 2.949 426 N HA 0.052 4.775 4.740 -0.029 0.000 0.243 426 N C -1.812 173.712 175.510 0.024 0.000 1.113 426 N CA -0.109 52.959 53.050 0.030 0.000 0.980 426 N CB 0.528 39.035 38.487 0.034 0.000 1.256 426 N HN 0.075 nan 8.380 nan 0.000 0.508 427 S N 0.650 116.363 115.700 0.022 0.000 2.607 427 S HA 0.293 4.746 4.470 -0.029 0.000 0.273 427 S C 0.810 175.417 174.600 0.012 0.000 1.148 427 S CA -0.711 57.499 58.200 0.017 0.000 0.833 427 S CB 1.765 64.980 63.200 0.025 0.000 1.130 427 S HN 0.187 nan 8.310 nan 0.000 0.470 428 E N 1.051 121.248 120.200 -0.004 0.000 2.110 428 E HA -0.142 4.191 4.350 -0.029 0.000 0.193 428 E C 1.329 177.923 176.600 -0.010 0.000 0.988 428 E CA 2.073 58.470 56.400 -0.005 0.000 0.804 428 E CB -0.350 29.340 29.700 -0.017 0.000 0.745 428 E HN 0.728 nan 8.360 nan 0.000 0.458 429 E N -0.429 119.728 120.200 -0.072 0.000 2.077 429 E HA -0.169 4.163 4.350 -0.029 0.000 0.193 429 E C 1.843 178.474 176.600 0.051 0.000 0.989 429 E CA 1.568 57.911 56.400 -0.095 0.000 0.800 429 E CB -0.300 29.152 29.700 -0.413 0.000 0.746 429 E HN 0.284 nan 8.360 nan 0.000 0.452 430 M N 0.860 120.483 119.600 0.039 0.000 2.132 430 M HA -0.123 4.339 4.480 -0.029 0.000 0.263 430 M C 1.511 177.915 176.300 0.173 0.000 1.065 430 M CA 1.738 57.092 55.300 0.091 0.000 1.122 430 M CB 0.033 32.632 32.600 -0.001 0.000 1.365 430 M HN -0.129 nan 8.290 nan 0.000 0.411 431 K N -0.434 120.031 120.400 0.109 0.000 2.063 431 K HA -0.165 4.137 4.320 -0.029 0.000 0.208 431 K C 1.979 178.645 176.600 0.110 0.000 1.048 431 K CA 1.238 57.586 56.287 0.101 0.000 0.928 431 K CB -0.194 32.344 32.500 0.064 0.000 0.713 431 K HN 0.185 nan 8.250 nan 0.000 0.442 432 K N 0.443 120.915 120.400 0.120 0.000 2.057 432 K HA -0.129 4.173 4.320 -0.029 0.000 0.207 432 K C 1.965 178.665 176.600 0.166 0.000 1.049 432 K CA 1.114 57.474 56.287 0.121 0.000 0.931 432 K CB -0.500 32.072 32.500 0.120 0.000 0.714 432 K HN 0.132 nan 8.250 nan 0.000 0.440 433 F N 1.965 121.974 119.950 0.099 0.000 2.095 433 F HA -0.166 4.344 4.527 -0.030 0.000 0.298 433 F C 1.965 177.797 175.800 0.053 0.000 1.104 433 F CA 1.316 59.382 58.000 0.110 0.000 1.232 433 F CB -0.358 38.737 39.000 0.159 0.000 0.987 433 F HN -0.120 nan 8.300 nan 0.000 0.475 434 L N 0.105 121.351 121.223 0.038 0.000 2.083 434 L HA -0.199 4.124 4.340 -0.029 0.000 0.209 434 L C 2.533 179.352 176.870 -0.084 0.000 1.083 434 L CA 1.778 56.575 54.840 -0.073 0.000 0.752 434 L CB -0.881 41.237 42.059 0.099 0.000 0.899 434 L HN 0.293 nan 8.230 nan 0.000 0.433 435 E N 0.648 120.833 120.200 -0.025 0.000 2.051 435 E HA -0.260 4.072 4.350 -0.029 0.000 0.192 435 E C 2.217 178.782 176.600 -0.058 0.000 0.991 435 E CA 1.351 57.738 56.400 -0.021 0.000 0.799 435 E CB 0.014 29.715 29.700 0.002 0.000 0.748 435 E HN 0.455 nan 8.360 nan 0.000 0.449 436 A N 1.770 124.540 122.820 -0.083 0.000 1.898 436 A HA -0.135 4.167 4.320 -0.029 0.000 0.216 436 A C 2.291 179.845 177.584 -0.050 0.000 1.181 436 A CA 1.415 53.408 52.037 -0.073 0.000 0.620 436 A CB -0.903 18.069 19.000 -0.047 0.000 0.819 436 A HN 0.566 nan 8.150 nan 0.000 0.442 437 I N -2.570 117.874 120.570 -0.210 0.000 2.361 437 I HA -0.114 4.038 4.170 -0.029 0.000 0.251 437 I C 2.259 178.423 176.117 0.079 0.000 1.133 437 I CA 1.474 62.651 61.300 -0.205 0.000 1.413 437 I CB -0.501 37.051 38.000 -0.746 0.000 1.073 437 I HN 0.173 nan 8.210 nan 0.000 0.424 438 A N 1.103 123.958 122.820 0.058 0.000 2.070 438 A HA -0.089 4.214 4.320 -0.029 0.000 0.220 438 A C 2.203 179.743 177.584 -0.073 0.000 1.159 438 A CA 1.801 53.917 52.037 0.131 0.000 0.656 438 A CB -0.531 18.511 19.000 0.071 0.000 0.800 438 A HN 0.579 nan 8.150 nan 0.000 0.453 439 L N -1.781 119.361 121.223 -0.135 0.000 2.388 439 L HA 0.300 4.622 4.340 -0.029 0.000 0.209 439 L C 1.513 178.191 176.870 -0.320 0.000 1.061 439 L CA 1.164 55.824 54.840 -0.300 0.000 0.834 439 L CB 0.179 42.107 42.059 -0.219 0.000 1.029 439 L HN 0.226 nan 8.230 nan 0.000 0.473 440 I N -1.433 119.069 120.570 -0.114 0.000 4.187 440 I HA 0.175 4.328 4.170 -0.029 0.000 0.326 440 I C 1.047 177.225 176.117 0.102 0.000 1.302 440 I CA 0.217 61.453 61.300 -0.106 0.000 1.196 440 I CB -0.464 37.381 38.000 -0.259 0.000 1.095 440 I HN 0.131 nan 8.210 nan 0.000 0.411 441 S N 1.769 117.661 115.700 0.319 0.000 2.558 441 S HA -0.004 4.448 4.470 -0.029 0.000 0.291 441 S C 1.641 176.350 174.600 0.182 0.000 1.306 441 S CA -0.117 58.277 58.200 0.322 0.000 1.056 441 S CB 0.611 64.010 63.200 0.331 0.000 0.836 441 S HN 0.243 nan 8.310 nan 0.000 0.504 442 R N 2.641 123.210 120.500 0.116 0.000 2.159 442 R HA -0.110 4.213 4.340 -0.029 0.000 0.237 442 R C 1.046 177.343 176.300 -0.006 0.000 1.131 442 R CA 1.529 57.622 56.100 -0.012 0.000 0.982 442 R CB -0.348 29.931 30.300 -0.035 0.000 0.868 442 R HN 0.631 nan 8.270 nan 0.000 0.453 443 D N -0.074 120.366 120.400 0.066 0.000 2.263 443 D HA -0.106 4.516 4.640 -0.029 0.000 0.208 443 D C 1.589 177.956 176.300 0.110 0.000 0.971 443 D CA 0.906 54.991 54.000 0.141 0.000 0.867 443 D CB -0.185 40.783 40.800 0.280 0.000 0.929 443 D HN 0.374 nan 8.370 nan 0.000 0.492 444 H N -0.293 118.723 119.070 -0.090 0.000 2.518 444 H HA 0.037 4.576 4.556 -0.028 0.000 0.289 444 H C 1.634 176.900 175.328 -0.102 0.000 1.051 444 H CA 1.058 56.913 56.048 -0.322 0.000 1.280 444 H CB 0.247 29.680 29.762 -0.547 0.000 1.380 444 H HN 0.113 nan 8.280 nan 0.000 0.566 445 A N 0.558 123.401 122.820 0.037 0.000 2.220 445 A HA 0.068 4.371 4.320 -0.029 0.000 0.211 445 A C 2.085 179.766 177.584 0.161 0.000 1.176 445 A CA -0.012 52.069 52.037 0.074 0.000 0.834 445 A CB 0.209 19.088 19.000 -0.202 0.000 0.868 445 A HN 0.218 nan 8.150 nan 0.000 0.488 446 R N 0.155 120.754 120.500 0.166 0.000 2.437 446 R HA 0.094 4.416 4.340 -0.029 0.000 0.257 446 R C 0.292 176.856 176.300 0.440 0.000 0.927 446 R CA 0.586 56.844 56.100 0.262 0.000 1.078 446 R CB 0.241 30.681 30.300 0.232 0.000 1.161 446 R HN 0.514 nan 8.270 nan 0.000 0.529 447 T N 0.225 114.935 114.554 0.261 0.000 2.900 447 T HA 0.206 4.539 4.350 -0.029 0.000 0.307 447 T C -2.394 172.272 174.700 -0.058 0.000 1.065 447 T CA -1.632 60.468 62.100 -0.000 0.000 1.105 447 T CB 1.008 69.809 68.868 -0.112 0.000 0.979 447 T HN -0.201 nan 8.240 nan 0.000 0.544 448 P HA 0.099 nan 4.420 nan 0.000 0.265 448 P C -0.122 177.015 177.300 -0.272 0.000 1.187 448 P CA -0.401 62.382 63.100 -0.528 0.000 0.766 448 P CB 0.247 31.271 31.700 -1.127 0.000 0.820 449 M N 3.075 122.578 119.600 -0.160 0.000 2.248 449 M HA -0.025 4.438 4.480 -0.029 0.000 0.345 449 M C -0.153 175.935 176.300 -0.354 0.000 1.243 449 M CA 1.149 56.307 55.300 -0.237 0.000 1.090 449 M CB -0.152 32.294 32.600 -0.257 0.000 1.683 449 M HN 0.242 nan 8.290 nan 0.000 0.450 450 Q N 4.175 123.716 119.800 -0.432 0.000 2.465 450 Q HA 0.143 4.466 4.340 -0.029 0.000 0.237 450 Q C -0.450 175.326 176.000 -0.373 0.000 1.051 450 Q CA -0.039 55.597 55.803 -0.278 0.000 0.874 450 Q CB 0.436 29.122 28.738 -0.087 0.000 1.207 450 Q HN 0.918 nan 8.270 nan 0.000 0.508 451 W N 1.108 122.355 121.300 -0.088 0.000 2.640 451 W HA -0.022 4.621 4.660 -0.028 0.000 0.268 451 W C 1.011 177.496 176.519 -0.056 0.000 1.263 451 W CA 0.224 57.496 57.345 -0.121 0.000 1.344 451 W CB 0.716 30.076 29.460 -0.166 0.000 1.093 451 W HN 0.473 nan 8.180 nan 0.000 0.603 452 S N -1.646 114.150 115.700 0.160 0.000 2.688 452 S HA 0.401 4.854 4.470 -0.029 0.000 0.275 452 S C 0.046 174.752 174.600 0.176 0.000 1.175 452 S CA -0.935 57.349 58.200 0.140 0.000 0.818 452 S CB 1.731 65.002 63.200 0.119 0.000 1.157 452 S HN 0.043 nan 8.310 nan 0.000 0.482 453 R N 0.335 120.955 120.500 0.200 0.000 2.334 453 R HA 0.222 4.545 4.340 -0.029 0.000 0.220 453 R C 0.267 176.762 176.300 0.325 0.000 0.917 453 R CA -0.002 56.286 56.100 0.313 0.000 1.073 453 R CB -0.142 30.263 30.300 0.176 0.000 1.056 453 R HN 0.772 nan 8.270 nan 0.000 0.506 454 E N 1.585 121.895 120.200 0.184 0.000 2.415 454 E HA -0.059 4.273 4.350 -0.029 0.000 0.263 454 E C -0.630 176.059 176.600 0.148 0.000 0.995 454 E CA 0.094 56.571 56.400 0.128 0.000 0.915 454 E CB 0.653 30.387 29.700 0.057 0.000 0.951 454 E HN 0.063 nan 8.360 nan 0.000 0.449 455 E N 4.854 125.158 120.200 0.173 0.000 2.331 455 E HA 0.095 4.427 4.350 -0.029 0.000 0.272 455 E C -1.685 174.959 176.600 0.074 0.000 1.036 455 E CA -1.722 54.788 56.400 0.182 0.000 0.864 455 E CB 1.219 31.016 29.700 0.161 0.000 1.035 455 E HN 0.489 nan 8.360 nan 0.000 0.408 456 P HA 0.163 nan 4.420 nan 0.000 0.267 456 P C 0.136 177.366 177.300 -0.116 0.000 1.289 456 P CA 0.175 63.321 63.100 0.077 0.000 0.866 456 P CB 0.639 32.378 31.700 0.066 0.000 1.309 457 N N 0.530 119.132 118.700 -0.163 0.000 2.203 457 N HA 0.223 4.945 4.740 -0.029 0.000 0.207 457 N C 0.776 176.121 175.510 -0.276 0.000 1.130 457 N CA 0.397 53.342 53.050 -0.175 0.000 0.861 457 N CB 0.093 38.588 38.487 0.013 0.000 1.005 457 N HN -0.013 nan 8.380 nan 0.000 0.507 458 A N 0.246 122.761 122.820 -0.509 0.000 2.832 458 A HA -0.136 4.166 4.320 -0.029 0.000 0.280 458 A C 1.470 179.029 177.584 -0.041 0.000 1.464 458 A CA 1.492 53.257 52.037 -0.453 0.000 0.804 458 A CB -2.047 16.479 19.000 -0.791 0.000 1.020 458 A HN 0.743 nan 8.150 nan 0.000 0.563 459 G N -2.902 105.909 108.800 0.019 0.000 2.184 459 G HA2 -0.343 3.599 3.960 -0.029 0.000 0.264 459 G HA3 -0.343 3.599 3.960 -0.029 0.000 0.264 459 G C 0.801 175.794 174.900 0.154 0.000 0.975 459 G CA 1.303 46.454 45.100 0.085 0.000 0.642 459 G HN 2.002 nan 8.290 nan 0.000 0.536 460 F N 1.520 121.530 119.950 0.101 0.000 2.186 460 F HA 0.460 4.970 4.527 -0.029 0.000 0.299 460 F C 1.275 177.093 175.800 0.030 0.000 1.090 460 F CA 1.934 60.022 58.000 0.146 0.000 1.307 460 F CB 0.094 39.157 39.000 0.104 0.000 1.019 460 F HN 0.322 nan 8.300 nan 0.000 0.489 461 S N -1.152 114.451 115.700 -0.162 0.000 2.685 461 S HA 0.623 5.076 4.470 -0.029 0.000 0.282 461 S C -0.173 174.369 174.600 -0.095 0.000 1.159 461 S CA -0.503 57.552 58.200 -0.242 0.000 0.833 461 S CB 0.740 63.826 63.200 -0.190 0.000 1.151 461 S HN 0.468 nan 8.310 nan 0.000 0.485 462 G N 1.601 110.348 108.800 -0.088 0.000 2.636 462 G HA2 0.345 4.287 3.960 -0.029 0.000 0.246 462 G HA3 0.345 4.287 3.960 -0.029 0.000 0.246 462 G C -1.646 173.240 174.900 -0.023 0.000 1.216 462 G CA -0.933 44.136 45.100 -0.051 0.000 0.854 462 G HN 0.548 nan 8.290 nan 0.000 0.572 463 P HA -0.103 nan 4.420 nan 0.000 0.222 463 P C 1.618 178.922 177.300 0.005 0.000 1.147 463 P CA 1.571 64.671 63.100 -0.000 0.000 0.790 463 P CB 0.209 31.912 31.700 0.005 0.000 0.780 464 S N -1.668 114.033 115.700 0.002 0.000 2.524 464 S HA 0.331 4.783 4.470 -0.029 0.000 0.216 464 S C 1.146 175.754 174.600 0.013 0.000 0.987 464 S CA -0.211 57.992 58.200 0.007 0.000 0.909 464 S CB -0.580 62.621 63.200 0.003 0.000 0.781 464 S HN 0.146 nan 8.310 nan 0.000 0.521 465 A N 1.506 124.335 122.820 0.015 0.000 2.351 465 A HA 0.634 4.937 4.320 -0.029 0.000 0.257 465 A C 0.083 177.694 177.584 0.045 0.000 1.087 465 A CA -0.484 51.573 52.037 0.033 0.000 0.798 465 A CB 0.315 19.333 19.000 0.029 0.000 1.033 465 A HN 0.283 nan 8.150 nan 0.000 0.488 466 K N 2.098 122.534 120.400 0.060 0.000 2.334 466 K HA 0.502 4.805 4.320 -0.029 0.000 0.265 466 K C -2.836 173.806 176.600 0.069 0.000 1.039 466 K CA -2.154 54.157 56.287 0.041 0.000 0.920 466 K CB 0.599 33.119 32.500 0.033 0.000 1.160 466 K HN 0.348 nan 8.250 nan 0.000 0.451 467 P HA -0.038 nan 4.420 nan 0.000 0.267 467 P C 0.628 177.870 177.300 -0.096 0.000 1.200 467 P CA -0.304 62.846 63.100 0.083 0.000 0.772 467 P CB 0.281 31.965 31.700 -0.027 0.000 0.855 468 W N 3.693 124.856 121.300 -0.227 0.000 2.392 468 W HA -0.017 4.625 4.660 -0.030 0.000 0.279 468 W C -0.513 175.865 176.519 -0.235 0.000 1.225 468 W CA 0.538 57.616 57.345 -0.446 0.000 1.233 468 W CB -0.824 27.812 29.460 -1.373 0.000 1.122 468 W HN 0.236 nan 8.180 nan 0.000 0.561 469 F N -0.107 118.963 119.950 -1.467 0.000 2.631 469 F HA 0.404 4.913 4.527 -0.030 0.000 0.308 469 F C -0.588 174.680 175.800 -0.887 0.000 1.097 469 F CA -1.693 55.459 58.000 -1.414 0.000 0.952 469 F CB 1.001 38.684 39.000 -2.195 0.000 1.307 469 F HN -0.334 nan 8.300 nan 0.000 0.450 470 Y N 4.174 123.883 120.300 -0.985 0.000 2.480 470 Y HA 0.140 4.672 4.550 -0.029 0.000 0.338 470 Y C 0.242 175.785 175.900 -0.594 0.000 1.220 470 Y CA -0.516 57.134 58.100 -0.750 0.000 1.430 470 Y CB 0.230 38.122 38.460 -0.947 0.000 1.311 470 Y HN 0.184 nan 8.280 nan 0.000 0.575 471 L N 3.335 124.453 121.223 -0.174 0.000 2.426 471 L HA 0.041 4.363 4.340 -0.029 0.000 0.271 471 L C 0.375 177.302 176.870 0.096 0.000 1.169 471 L CA -0.070 54.721 54.840 -0.081 0.000 0.836 471 L CB 0.383 42.410 42.059 -0.053 0.000 1.112 471 L HN 0.733 nan 8.230 nan 0.000 0.465 472 N N 2.239 121.012 118.700 0.122 0.000 2.497 472 N HA -0.055 4.667 4.740 -0.029 0.000 0.268 472 N C 0.514 176.179 175.510 0.259 0.000 1.171 472 N CA -0.100 53.069 53.050 0.198 0.000 0.948 472 N CB 0.879 39.450 38.487 0.140 0.000 1.069 472 N HN 0.392 nan 8.380 nan 0.000 0.460 473 D N 1.137 121.644 120.400 0.178 0.000 2.351 473 D HA -0.140 4.483 4.640 -0.029 0.000 0.216 473 D C 1.537 177.779 176.300 -0.098 0.000 0.968 473 D CA 0.781 54.794 54.000 0.023 0.000 0.899 473 D CB -0.050 40.743 40.800 -0.010 0.000 0.907 473 D HN 0.685 nan 8.370 nan 0.000 0.514 474 S N 0.530 116.244 115.700 0.024 0.000 2.442 474 S HA -0.198 4.255 4.470 -0.029 0.000 0.236 474 S C 2.005 176.602 174.600 -0.006 0.000 1.007 474 S CA 0.447 58.642 58.200 -0.007 0.000 0.965 474 S CB -1.014 62.203 63.200 0.028 0.000 0.773 474 S HN 0.468 nan 8.310 nan 0.000 0.504 475 F N 2.144 122.090 119.950 -0.007 0.000 2.202 475 F HA 0.125 4.634 4.527 -0.030 0.000 0.301 475 F C 2.174 177.975 175.800 0.001 0.000 1.082 475 F CA 0.733 58.728 58.000 -0.007 0.000 1.313 475 F CB -0.572 38.424 39.000 -0.006 0.000 1.024 475 F HN 0.040 nan 8.300 nan 0.000 0.495 476 R N 0.747 120.780 120.500 -0.779 0.000 2.235 476 R HA -0.015 4.307 4.340 -0.029 0.000 0.213 476 R C 1.111 177.272 176.300 -0.232 0.000 1.059 476 R CA 1.235 56.997 56.100 -0.563 0.000 0.997 476 R CB -0.423 29.487 30.300 -0.651 0.000 0.884 476 R HN 0.518 nan 8.270 nan 0.000 0.462 477 E N -0.397 119.705 120.200 -0.164 0.000 2.419 477 E HA 0.129 4.462 4.350 -0.029 0.000 0.190 477 E C 0.552 177.128 176.600 -0.040 0.000 1.040 477 E CA 0.223 56.571 56.400 -0.087 0.000 0.900 477 E CB 0.975 30.629 29.700 -0.077 0.000 1.054 477 E HN 0.451 nan 8.360 nan 0.000 0.462 478 G N 1.745 110.535 108.800 -0.017 0.000 2.175 478 G HA2 -0.276 3.666 3.960 -0.029 0.000 0.244 478 G HA3 -0.276 3.666 3.960 -0.029 0.000 0.244 478 G C 0.344 175.267 174.900 0.040 0.000 0.982 478 G CA -0.332 44.780 45.100 0.020 0.000 0.641 478 G HN 0.312 nan 8.290 nan 0.000 0.527 479 I N 2.335 122.930 120.570 0.041 0.000 2.227 479 I HA 0.314 4.467 4.170 -0.029 0.000 0.297 479 I C 0.377 176.534 176.117 0.067 0.000 1.173 479 I CA 0.039 61.368 61.300 0.050 0.000 1.356 479 I CB -0.638 37.384 38.000 0.037 0.000 1.485 479 I HN 0.497 nan 8.210 nan 0.000 0.604 480 N N 2.269 121.005 118.700 0.059 0.000 2.859 480 N HA 0.221 4.944 4.740 -0.029 0.000 0.250 480 N C 0.015 175.548 175.510 0.038 0.000 1.341 480 N CA -0.917 52.154 53.050 0.035 0.000 0.881 480 N CB 1.270 39.818 38.487 0.102 0.000 1.516 480 N HN -0.154 nan 8.380 nan 0.000 0.503 481 V N 0.135 120.044 119.914 -0.008 0.000 2.287 481 V HA -0.222 3.881 4.120 -0.029 0.000 0.248 481 V C 2.311 178.486 176.094 0.135 0.000 1.053 481 V CA 2.270 64.610 62.300 0.066 0.000 1.027 481 V CB -0.804 31.028 31.823 0.014 0.000 0.646 481 V HN 0.879 nan 8.190 nan 0.000 0.447 482 E N -0.052 120.226 120.200 0.131 0.000 2.058 482 E HA -0.285 4.047 4.350 -0.029 0.000 0.194 482 E C 1.930 178.592 176.600 0.103 0.000 0.997 482 E CA 1.787 58.259 56.400 0.121 0.000 0.801 482 E CB -0.107 29.658 29.700 0.109 0.000 0.746 482 E HN 0.602 nan 8.360 nan 0.000 0.450 483 D N 0.312 120.768 120.400 0.094 0.000 2.117 483 D HA -0.136 4.487 4.640 -0.029 0.000 0.198 483 D C 1.778 178.128 176.300 0.083 0.000 0.982 483 D CA 0.948 54.995 54.000 0.079 0.000 0.828 483 D CB -0.166 40.676 40.800 0.070 0.000 0.967 483 D HN 0.329 nan 8.370 nan 0.000 0.464 484 E N 0.103 120.361 120.200 0.097 0.000 2.152 484 E HA -0.051 4.281 4.350 -0.029 0.000 0.192 484 E C 2.343 179.017 176.600 0.123 0.000 0.983 484 E CA 0.170 56.635 56.400 0.109 0.000 0.818 484 E CB 0.082 29.856 29.700 0.124 0.000 0.758 484 E HN 0.306 nan 8.360 nan 0.000 0.467 485 I N 1.375 122.026 120.570 0.136 0.000 2.208 485 I HA -0.286 3.867 4.170 -0.029 0.000 0.245 485 I C 2.248 178.426 176.117 0.102 0.000 1.097 485 I CA 1.110 62.490 61.300 0.134 0.000 1.363 485 I CB -0.138 37.951 38.000 0.149 0.000 1.051 485 I HN -0.008 nan 8.210 nan 0.000 0.413 486 K N 0.028 120.481 120.400 0.088 0.000 2.217 486 K HA -0.081 4.221 4.320 -0.029 0.000 0.202 486 K C 0.441 177.078 176.600 0.062 0.000 1.051 486 K CA 0.530 56.859 56.287 0.069 0.000 0.952 486 K CB -0.471 32.066 32.500 0.061 0.000 0.736 486 K HN 0.210 nan 8.250 nan 0.000 0.453 487 D N 1.482 121.922 120.400 0.066 0.000 2.365 487 D HA 0.088 4.710 4.640 -0.029 0.000 0.237 487 D C -2.002 174.338 176.300 0.066 0.000 1.190 487 D CA -2.464 51.570 54.000 0.056 0.000 0.867 487 D CB 1.543 42.374 40.800 0.051 0.000 1.050 487 D HN -0.165 nan 8.370 nan 0.000 0.491 488 P HA -0.076 nan 4.420 nan 0.000 0.222 488 P C 0.652 177.996 177.300 0.073 0.000 1.147 488 P CA 0.703 63.842 63.100 0.065 0.000 0.790 488 P CB 0.245 31.974 31.700 0.050 0.000 0.780 489 N N -0.813 117.919 118.700 0.053 0.000 2.322 489 N HA -0.015 4.708 4.740 -0.029 0.000 0.194 489 N C -0.065 175.476 175.510 0.051 0.000 1.126 489 N CA -0.115 52.958 53.050 0.039 0.000 0.845 489 N CB -0.251 38.234 38.487 -0.004 0.000 0.976 489 N HN 0.026 nan 8.380 nan 0.000 0.475 490 S N -1.606 114.146 115.700 0.086 0.000 2.584 490 S HA 0.070 4.522 4.470 -0.029 0.000 0.270 490 S C 1.619 176.315 174.600 0.160 0.000 1.346 490 S CA -0.681 57.580 58.200 0.102 0.000 1.018 490 S CB 1.207 64.477 63.200 0.117 0.000 0.899 490 S HN -0.065 nan 8.310 nan 0.000 0.542 491 V N 1.848 121.858 119.914 0.159 0.000 2.332 491 V HA -0.150 3.952 4.120 -0.029 0.000 0.248 491 V C 2.359 178.698 176.094 0.408 0.000 1.055 491 V CA 1.980 64.434 62.300 0.258 0.000 1.038 491 V CB -1.187 30.776 31.823 0.232 0.000 0.651 491 V HN 0.850 nan 8.190 nan 0.000 0.450 492 L N 0.933 122.347 121.223 0.318 0.000 1.989 492 L HA -0.175 4.147 4.340 -0.029 0.000 0.211 492 L C 2.202 179.257 176.870 0.308 0.000 1.071 492 L CA 2.076 57.108 54.840 0.320 0.000 0.749 492 L CB -1.054 41.150 42.059 0.240 0.000 0.890 492 L HN 0.302 nan 8.230 nan 0.000 0.431 493 N N -0.954 117.895 118.700 0.248 0.000 2.223 493 N HA -0.216 4.507 4.740 -0.029 0.000 0.185 493 N C 1.844 177.491 175.510 0.229 0.000 1.016 493 N CA 1.532 54.704 53.050 0.204 0.000 0.863 493 N CB -0.437 38.145 38.487 0.159 0.000 0.983 493 N HN 0.443 nan 8.380 nan 0.000 0.429 494 F N -0.125 119.915 119.950 0.149 0.000 2.146 494 F HA -0.109 4.400 4.527 -0.030 0.000 0.298 494 F C 2.002 177.904 175.800 0.171 0.000 1.096 494 F CA 1.176 59.248 58.000 0.120 0.000 1.275 494 F CB -0.348 38.666 39.000 0.023 0.000 1.008 494 F HN 0.005 nan 8.300 nan 0.000 0.480 495 W N 1.192 122.657 121.300 0.274 0.000 2.342 495 W HA -0.181 4.460 4.660 -0.030 0.000 0.297 495 W C 2.435 178.998 176.519 0.073 0.000 1.213 495 W CA 1.614 59.076 57.345 0.195 0.000 1.251 495 W CB -0.262 29.329 29.460 0.219 0.000 1.136 495 W HN -0.110 nan 8.180 nan 0.000 0.526 496 K N -0.157 120.411 120.400 0.279 0.000 2.063 496 K HA -0.200 4.102 4.320 -0.029 0.000 0.208 496 K C 1.779 178.411 176.600 0.053 0.000 1.048 496 K CA 1.453 57.825 56.287 0.142 0.000 0.928 496 K CB -0.297 32.263 32.500 0.100 0.000 0.713 496 K HN 0.030 nan 8.250 nan 0.000 0.442 497 E N 0.538 120.727 120.200 -0.019 0.000 2.106 497 E HA -0.141 4.192 4.350 -0.029 0.000 0.192 497 E C 2.027 178.481 176.600 -0.244 0.000 0.984 497 E CA 1.139 57.481 56.400 -0.098 0.000 0.806 497 E CB -0.242 29.393 29.700 -0.109 0.000 0.750 497 E HN 0.312 nan 8.360 nan 0.000 0.458 498 A N 1.175 123.830 122.820 -0.275 0.000 1.902 498 A HA -0.123 4.179 4.320 -0.029 0.000 0.217 498 A C 2.376 179.870 177.584 -0.150 0.000 1.181 498 A CA 1.060 52.867 52.037 -0.383 0.000 0.623 498 A CB -0.655 18.206 19.000 -0.232 0.000 0.818 498 A HN 0.184 nan 8.150 nan 0.000 0.443 499 L N -0.952 120.295 121.223 0.040 0.000 2.093 499 L HA -0.159 4.163 4.340 -0.029 0.000 0.208 499 L C 2.531 179.395 176.870 -0.009 0.000 1.085 499 L CA 1.440 56.330 54.840 0.083 0.000 0.755 499 L CB -0.446 41.716 42.059 0.172 0.000 0.904 499 L HN 0.358 nan 8.230 nan 0.000 0.435 500 K N -0.255 120.126 120.400 -0.032 0.000 2.057 500 K HA -0.206 4.097 4.320 -0.029 0.000 0.207 500 K C 2.073 178.635 176.600 -0.063 0.000 1.049 500 K CA 1.573 57.837 56.287 -0.040 0.000 0.931 500 K CB -0.296 32.191 32.500 -0.021 0.000 0.714 500 K HN 0.100 nan 8.250 nan 0.000 0.440 501 F N 2.250 122.025 119.950 -0.292 0.000 2.102 501 F HA -0.191 4.318 4.527 -0.030 0.000 0.298 501 F C 2.423 178.134 175.800 -0.150 0.000 1.105 501 F CA 1.500 59.310 58.000 -0.317 0.000 1.239 501 F CB -0.258 38.196 39.000 -0.911 0.000 0.991 501 F HN -0.153 nan 8.300 nan 0.000 0.474 502 R N 0.385 120.624 120.500 -0.435 0.000 2.083 502 R HA -0.237 4.086 4.340 -0.029 0.000 0.237 502 R C 2.328 178.457 176.300 -0.285 0.000 1.137 502 R CA 1.971 57.826 56.100 -0.409 0.000 0.951 502 R CB -0.368 29.858 30.300 -0.124 0.000 0.851 502 R HN 0.199 nan 8.270 nan 0.000 0.434 503 K N 0.251 120.547 120.400 -0.174 0.000 2.057 503 K HA -0.011 4.292 4.320 -0.029 0.000 0.206 503 K C 1.788 178.288 176.600 -0.166 0.000 1.050 503 K CA 1.619 57.833 56.287 -0.123 0.000 0.935 503 K CB -0.330 32.128 32.500 -0.069 0.000 0.715 503 K HN 0.297 nan 8.250 nan 0.000 0.439 504 A N -0.175 122.524 122.820 -0.201 0.000 2.019 504 A HA -0.131 4.171 4.320 -0.029 0.000 0.219 504 A C 1.027 178.321 177.584 -0.483 0.000 1.164 504 A CA 1.412 53.279 52.037 -0.283 0.000 0.644 504 A CB -0.496 18.365 19.000 -0.231 0.000 0.805 504 A HN 0.462 nan 8.150 nan 0.000 0.449 505 H N -0.801 118.057 119.070 -0.352 0.000 2.467 505 H HA 0.098 4.637 4.556 -0.029 0.000 0.275 505 H C 1.211 176.358 175.328 -0.301 0.000 1.131 505 H CA 0.474 56.315 56.048 -0.344 0.000 0.989 505 H CB 0.198 29.660 29.762 -0.500 0.000 1.696 505 H HN 0.799 nan 8.280 nan 0.000 0.574 506 K N 0.152 120.452 120.400 -0.167 0.000 2.152 506 K HA -0.151 4.152 4.320 -0.029 0.000 0.206 506 K C 0.710 177.281 176.600 -0.048 0.000 1.048 506 K CA 1.566 57.793 56.287 -0.099 0.000 0.933 506 K CB 0.186 32.667 32.500 -0.032 0.000 0.721 506 K HN -0.044 nan 8.250 nan 0.000 0.447 507 D N 1.164 121.448 120.400 -0.192 0.000 2.133 507 D HA -0.164 4.458 4.640 -0.029 0.000 0.195 507 D C 1.843 177.852 176.300 -0.484 0.000 0.997 507 D CA 1.266 54.941 54.000 -0.541 0.000 0.840 507 D CB -0.041 40.186 40.800 -0.956 0.000 0.947 507 D HN 0.365 nan 8.370 nan 0.000 0.452 508 I N -0.111 120.309 120.570 -0.250 0.000 3.265 508 I HA -0.116 4.037 4.170 -0.029 0.000 0.282 508 I C 2.022 178.120 176.117 -0.032 0.000 1.207 508 I CA 0.726 61.978 61.300 -0.080 0.000 1.449 508 I CB 0.129 38.120 38.000 -0.014 0.000 1.121 508 I HN 0.014 nan 8.210 nan 0.000 0.442 509 T N -1.881 112.626 114.554 -0.079 0.000 2.809 509 T HA -0.037 4.295 4.350 -0.029 0.000 0.260 509 T C 1.697 176.347 174.700 -0.082 0.000 1.039 509 T CA 1.292 63.342 62.100 -0.083 0.000 1.141 509 T CB -0.719 68.038 68.868 -0.186 0.000 0.869 509 T HN 0.105 nan 8.240 nan 0.000 0.437 510 V N -0.163 119.690 119.914 -0.103 0.000 2.446 510 V HA 0.087 4.190 4.120 -0.029 0.000 0.244 510 V C 1.752 177.778 176.094 -0.113 0.000 1.039 510 V CA 1.014 63.211 62.300 -0.172 0.000 1.045 510 V CB -0.677 30.930 31.823 -0.360 0.000 0.681 510 V HN 0.509 nan 8.190 nan 0.000 0.459 511 Y N 0.515 120.905 120.300 0.149 0.000 2.555 511 Y HA 0.541 5.073 4.550 -0.029 0.000 0.259 511 Y C 1.528 177.618 175.900 0.316 0.000 1.179 511 Y CA -0.394 57.888 58.100 0.303 0.000 1.230 511 Y CB -0.278 38.322 38.460 0.233 0.000 1.146 511 Y HN 0.212 nan 8.280 nan 0.000 0.526 512 G N 0.273 109.217 108.800 0.240 0.000 2.554 512 G HA2 0.269 4.212 3.960 -0.029 0.000 0.238 512 G HA3 0.269 4.212 3.960 -0.029 0.000 0.238 512 G C -0.730 174.244 174.900 0.123 0.000 1.259 512 G CA 0.060 45.232 45.100 0.120 0.000 0.843 512 G HN 0.344 nan 8.290 nan 0.000 0.582 513 Y N -2.410 117.926 120.300 0.059 0.000 2.805 513 Y HA 0.570 5.101 4.550 -0.030 0.000 0.323 513 Y C 0.108 176.014 175.900 0.010 0.000 1.279 513 Y CA -1.659 56.426 58.100 -0.024 0.000 1.103 513 Y CB 0.720 39.006 38.460 -0.290 0.000 1.324 513 Y HN 0.481 nan 8.280 nan 0.000 0.498 514 D N 0.154 120.758 120.400 0.341 0.000 2.689 514 D HA -0.270 4.353 4.640 -0.029 0.000 0.237 514 D C -0.781 175.638 176.300 0.199 0.000 1.148 514 D CA 0.963 55.126 54.000 0.271 0.000 0.656 514 D CB -1.337 39.618 40.800 0.258 0.000 1.050 514 D HN 0.611 nan 8.370 nan 0.000 0.426 515 F N 1.086 121.073 119.950 0.062 0.000 2.578 515 F HA 0.127 4.632 4.527 -0.037 0.000 0.381 515 F C 0.675 176.472 175.800 -0.006 0.000 1.069 515 F CA 0.443 58.443 58.000 0.000 0.000 1.231 515 F CB 0.527 39.513 39.000 -0.025 0.000 1.086 515 F HN -0.171 nan 8.300 nan 0.000 0.564 516 E N 6.810 126.764 120.200 -0.410 0.000 2.256 516 E HA 0.204 4.536 4.350 -0.029 0.000 0.268 516 E C -1.055 175.330 176.600 -0.357 0.000 0.877 516 E CA -0.653 55.626 56.400 -0.203 0.000 0.757 516 E CB 1.642 31.336 29.700 -0.009 0.000 1.183 516 E HN 0.505 nan 8.360 nan 0.000 0.418 517 F N 2.004 121.953 119.950 -0.001 0.000 2.471 517 F HA 0.203 4.733 4.527 0.005 0.000 0.353 517 F C 0.780 176.630 175.800 0.083 0.000 1.113 517 F CA -0.260 57.788 58.000 0.080 0.000 1.262 517 F CB 0.694 39.782 39.000 0.147 0.000 1.146 517 F HN 0.197 nan 8.300 nan 0.000 0.578 518 I N 2.776 123.552 120.570 0.344 0.000 2.389 518 I HA 0.148 4.300 4.170 -0.029 0.000 0.288 518 I C -0.185 176.062 176.117 0.217 0.000 0.999 518 I CA -0.699 60.747 61.300 0.244 0.000 1.129 518 I CB 0.921 39.076 38.000 0.258 0.000 1.288 518 I HN 0.600 nan 8.210 nan 0.000 0.444 519 D N 3.839 124.328 120.400 0.148 0.000 2.737 519 D HA -0.205 4.418 4.640 -0.029 0.000 0.238 519 D C 0.985 177.315 176.300 0.050 0.000 1.157 519 D CA 0.289 54.345 54.000 0.094 0.000 0.694 519 D CB -0.218 40.642 40.800 0.101 0.000 1.021 519 D HN 0.570 nan 8.370 nan 0.000 0.420 520 L N 0.910 122.138 121.223 0.008 0.000 2.081 520 L HA -0.162 4.160 4.340 -0.029 0.000 0.212 520 L C 1.637 178.406 176.870 -0.168 0.000 1.080 520 L CA 2.264 57.004 54.840 -0.167 0.000 0.754 520 L CB -0.204 41.728 42.059 -0.212 0.000 0.893 520 L HN 0.128 nan 8.230 nan 0.000 0.433 521 D N -0.647 119.703 120.400 -0.084 0.000 2.312 521 D HA -0.082 4.540 4.640 -0.029 0.000 0.211 521 D C 0.705 176.975 176.300 -0.049 0.000 0.964 521 D CA 0.174 54.131 54.000 -0.071 0.000 0.877 521 D CB -0.526 40.249 40.800 -0.041 0.000 0.924 521 D HN 0.357 nan 8.370 nan 0.000 0.515 522 N N 1.443 120.127 118.700 -0.026 0.000 2.359 522 N HA -0.088 4.634 4.740 -0.029 0.000 0.261 522 N C 0.688 176.197 175.510 -0.003 0.000 1.267 522 N CA 0.377 53.428 53.050 0.002 0.000 0.864 522 N CB 0.616 39.127 38.487 0.041 0.000 1.063 522 N HN 0.050 nan 8.380 nan 0.000 0.474 523 K N 2.654 123.051 120.400 -0.005 0.000 2.486 523 K HA -0.003 4.300 4.320 -0.029 0.000 0.194 523 K C 0.878 177.487 176.600 0.014 0.000 1.033 523 K CA 0.821 57.101 56.287 -0.011 0.000 1.004 523 K CB 0.520 33.002 32.500 -0.030 0.000 0.798 523 K HN 0.527 nan 8.250 nan 0.000 0.495 524 K N -0.401 120.022 120.400 0.038 0.000 2.424 524 K HA 0.112 4.414 4.320 -0.029 0.000 0.200 524 K C -0.095 176.598 176.600 0.156 0.000 1.279 524 K CA -0.275 56.045 56.287 0.056 0.000 0.918 524 K CB 0.380 32.869 32.500 -0.018 0.000 1.287 524 K HN -0.101 nan 8.250 nan 0.000 0.502 525 L N 2.048 123.358 121.223 0.146 0.000 2.281 525 L HA 0.326 4.649 4.340 -0.029 0.000 0.285 525 L C -1.049 176.010 176.870 0.314 0.000 1.074 525 L CA -0.275 54.689 54.840 0.206 0.000 0.817 525 L CB 0.441 42.594 42.059 0.155 0.000 1.168 525 L HN -0.084 nan 8.230 nan 0.000 0.434 526 F N 5.247 125.358 119.950 0.269 0.000 2.361 526 F HA 0.632 5.154 4.527 -0.007 0.000 0.364 526 F C -0.205 175.722 175.800 0.211 0.000 1.117 526 F CA -0.425 57.771 58.000 0.327 0.000 1.071 526 F CB 1.050 40.348 39.000 0.497 0.000 1.188 526 F HN 0.527 nan 8.300 nan 0.000 0.464 527 S N 6.826 122.883 115.700 0.595 0.000 2.549 527 S HA 0.897 5.349 4.470 -0.029 0.000 0.280 527 S C -1.341 173.428 174.600 0.281 0.000 1.109 527 S CA -0.334 57.946 58.200 0.134 0.000 0.905 527 S CB 0.930 64.167 63.200 0.062 0.000 1.081 527 S HN 0.563 nan 8.310 nan 0.000 0.477 528 F N -0.230 119.646 119.950 -0.123 0.000 2.741 528 F HA 0.749 5.255 4.527 -0.034 0.000 0.311 528 F C -0.609 175.026 175.800 -0.274 0.000 1.149 528 F CA -0.833 56.995 58.000 -0.287 0.000 0.930 528 F CB 0.973 39.559 39.000 -0.690 0.000 1.312 528 F HN 0.529 nan 8.300 nan 0.000 0.450 529 T N -0.956 113.589 114.554 -0.016 0.000 2.924 529 T HA 0.841 5.174 4.350 -0.029 0.000 0.291 529 T C -1.134 173.579 174.700 0.022 0.000 1.045 529 T CA -0.958 61.190 62.100 0.080 0.000 1.015 529 T CB 2.417 71.376 68.868 0.152 0.000 1.103 529 T HN 0.857 nan 8.240 nan 0.000 0.496 530 K N 0.706 121.164 120.400 0.097 0.000 2.480 530 K HA 0.687 4.989 4.320 -0.029 0.000 0.258 530 K C -1.022 175.564 176.600 -0.024 0.000 0.990 530 K CA -1.293 55.019 56.287 0.043 0.000 0.857 530 K CB 1.931 34.482 32.500 0.086 0.000 1.384 530 K HN 0.337 nan 8.250 nan 0.000 0.446 531 K N 1.138 121.412 120.400 -0.209 0.000 2.385 531 K HA 0.419 4.722 4.320 -0.029 0.000 0.248 531 K C -1.592 174.595 176.600 -0.688 0.000 0.955 531 K CA -0.767 55.306 56.287 -0.357 0.000 0.816 531 K CB 1.959 34.255 32.500 -0.341 0.000 1.250 531 K HN 0.664 nan 8.250 nan 0.000 0.434 532 Y N 2.746 122.741 120.300 -0.509 0.000 2.287 532 Y HA 0.117 4.649 4.550 -0.030 0.000 0.325 532 Y C 0.207 176.057 175.900 -0.084 0.000 1.139 532 Y CA -0.300 57.569 58.100 -0.385 0.000 1.167 532 Y CB 0.498 38.862 38.460 -0.160 0.000 1.158 532 Y HN 0.771 nan 8.280 nan 0.000 0.434 533 N N 1.744 120.366 118.700 -0.130 0.000 1.276 533 N HA -0.390 4.333 4.740 -0.029 0.000 0.137 533 N C 1.004 176.528 175.510 0.024 0.000 0.642 533 N CA 2.075 55.119 53.050 -0.011 0.000 0.986 533 N CB -0.894 37.586 38.487 -0.011 0.000 1.277 533 N HN 0.870 nan 8.380 nan 0.000 0.495 534 N N 2.341 121.064 118.700 0.039 0.000 2.494 534 N HA -0.055 4.667 4.740 -0.029 0.000 0.182 534 N C -0.201 175.313 175.510 0.007 0.000 1.076 534 N CA 0.920 53.983 53.050 0.022 0.000 0.908 534 N CB 0.068 38.568 38.487 0.020 0.000 0.967 534 N HN 0.507 nan 8.380 nan 0.000 0.449 535 K N 0.646 121.066 120.400 0.033 0.000 2.174 535 K HA 0.296 4.598 4.320 -0.029 0.000 0.275 535 K C -0.569 176.030 176.600 -0.002 0.000 1.015 535 K CA -0.106 56.192 56.287 0.019 0.000 0.933 535 K CB 1.259 33.803 32.500 0.073 0.000 1.025 535 K HN -0.068 nan 8.250 nan 0.000 0.463 536 T N 2.661 117.202 114.554 -0.022 0.000 2.841 536 T HA 0.310 4.643 4.350 -0.029 0.000 0.285 536 T C -0.920 173.870 174.700 0.149 0.000 0.991 536 T CA -0.718 61.416 62.100 0.055 0.000 0.966 536 T CB 0.837 69.758 68.868 0.088 0.000 0.962 536 T HN 0.387 nan 8.240 nan 0.000 0.438 537 L N 4.217 125.555 121.223 0.191 0.000 2.309 537 L HA 0.817 5.140 4.340 -0.029 0.000 0.282 537 L C -1.393 175.666 176.870 0.315 0.000 1.036 537 L CA -0.878 54.109 54.840 0.245 0.000 0.806 537 L CB 0.800 42.961 42.059 0.170 0.000 1.220 537 L HN 0.681 nan 8.230 nan 0.000 0.429 538 F N 5.217 125.281 119.950 0.190 0.000 2.518 538 F HA 0.773 5.281 4.527 -0.031 0.000 0.323 538 F C -0.653 175.079 175.800 -0.113 0.000 1.129 538 F CA -0.518 57.493 58.000 0.018 0.000 0.920 538 F CB 1.502 40.486 39.000 -0.026 0.000 1.160 538 F HN 0.536 nan 8.300 nan 0.000 0.440 539 A N 4.515 126.520 122.820 -1.359 0.000 2.330 539 A HA 0.911 5.213 4.320 -0.029 0.000 0.327 539 A C -1.310 175.387 177.584 -1.480 0.000 1.155 539 A CA -0.287 50.977 52.037 -1.290 0.000 0.803 539 A CB 0.943 18.972 19.000 -1.619 0.000 1.208 539 A HN 1.406 nan 8.150 nan 0.000 0.477 540 A N 2.656 124.912 122.820 -0.941 0.000 2.375 540 A HA 0.675 4.978 4.320 -0.029 0.000 0.291 540 A C -1.095 176.228 177.584 -0.435 0.000 1.160 540 A CA -0.281 51.333 52.037 -0.706 0.000 0.747 540 A CB 0.408 18.791 19.000 -1.030 0.000 1.170 540 A HN 0.808 nan 8.150 nan 0.000 0.458 541 L N 2.365 123.468 121.223 -0.200 0.000 2.376 541 L HA 0.449 4.771 4.340 -0.029 0.000 0.275 541 L C -0.319 176.554 176.870 0.004 0.000 0.987 541 L CA -0.858 53.920 54.840 -0.104 0.000 0.828 541 L CB 2.087 44.175 42.059 0.049 0.000 1.249 541 L HN 0.671 nan 8.230 nan 0.000 0.409 542 N N 2.814 121.414 118.700 -0.168 0.000 2.678 542 N HA 0.266 4.989 4.740 -0.029 0.000 0.231 542 N C -0.809 174.494 175.510 -0.345 0.000 1.038 542 N CA -0.309 52.642 53.050 -0.165 0.000 0.932 542 N CB 0.219 38.581 38.487 -0.208 0.000 1.176 542 N HN 0.341 nan 8.380 nan 0.000 0.511 543 F N 2.210 122.097 119.950 -0.105 0.000 2.666 543 F HA 0.207 4.720 4.527 -0.024 0.000 0.362 543 F C 0.757 176.135 175.800 -0.703 0.000 1.190 543 F CA -0.065 57.821 58.000 -0.191 0.000 1.328 543 F CB -0.369 38.760 39.000 0.216 0.000 1.682 543 F HN 0.356 nan 8.300 nan 0.000 0.623 544 S N -2.037 112.863 115.700 -1.332 0.000 2.595 544 S HA 0.281 4.733 4.470 -0.029 0.000 0.270 544 S C 0.209 173.988 174.600 -1.368 0.000 1.145 544 S CA -0.819 56.723 58.200 -1.095 0.000 0.825 544 S CB 1.293 64.231 63.200 -0.436 0.000 1.107 544 S HN -0.082 nan 8.310 nan 0.000 0.461 545 S N 0.782 116.124 115.700 -0.597 0.000 2.603 545 S HA 0.183 4.636 4.470 -0.029 0.000 0.220 545 S C -0.093 174.419 174.600 -0.147 0.000 0.967 545 S CA 0.093 58.176 58.200 -0.196 0.000 0.920 545 S CB -0.400 62.901 63.200 0.167 0.000 0.773 545 S HN 0.653 nan 8.310 nan 0.000 0.529 546 D N 1.735 122.016 120.400 -0.200 0.000 2.294 546 D HA 0.508 5.131 4.640 -0.029 0.000 0.250 546 D C 0.111 176.329 176.300 -0.137 0.000 1.058 546 D CA -0.248 53.678 54.000 -0.123 0.000 0.950 546 D CB 1.135 41.875 40.800 -0.100 0.000 1.158 546 D HN 0.162 nan 8.370 nan 0.000 0.453 547 A N 0.775 123.543 122.820 -0.085 0.000 2.407 547 A HA 0.496 4.799 4.320 -0.029 0.000 0.248 547 A C 0.019 177.567 177.584 -0.061 0.000 1.082 547 A CA 0.114 52.105 52.037 -0.077 0.000 0.785 547 A CB 0.319 19.288 19.000 -0.052 0.000 1.020 547 A HN 0.427 nan 8.150 nan 0.000 0.489 548 T N 2.129 116.660 114.554 -0.038 0.000 2.971 548 T HA 0.369 4.702 4.350 -0.029 0.000 0.304 548 T C -1.259 173.486 174.700 0.076 0.000 1.038 548 T CA -0.565 61.537 62.100 0.003 0.000 1.007 548 T CB 1.179 70.041 68.868 -0.009 0.000 1.055 548 T HN 0.660 nan 8.240 nan 0.000 0.451 549 D N 2.373 122.809 120.400 0.061 0.000 2.339 549 D HA 0.575 5.197 4.640 -0.029 0.000 0.245 549 D C -0.132 176.279 176.300 0.185 0.000 1.115 549 D CA 0.060 54.096 54.000 0.059 0.000 0.917 549 D CB 0.626 41.413 40.800 -0.021 0.000 1.192 549 D HN 0.502 nan 8.370 nan 0.000 0.428 550 F N -2.018 117.929 119.950 -0.005 0.000 2.645 550 F HA 0.617 5.124 4.527 -0.032 0.000 0.310 550 F C -0.983 174.798 175.800 -0.032 0.000 1.102 550 F CA -1.153 56.863 58.000 0.027 0.000 0.952 550 F CB 1.594 40.657 39.000 0.105 0.000 1.326 550 F HN -0.087 nan 8.300 nan 0.000 0.456 551 K N 2.569 123.006 120.400 0.062 0.000 2.371 551 K HA 0.613 4.915 4.320 -0.029 0.000 0.251 551 K C -1.313 175.157 176.600 -0.216 0.000 0.934 551 K CA -0.819 55.367 56.287 -0.168 0.000 0.798 551 K CB 2.968 35.390 32.500 -0.130 0.000 1.204 551 K HN 0.641 nan 8.250 nan 0.000 0.427 552 I N 4.516 124.737 120.570 -0.582 0.000 2.315 552 I HA 0.206 4.358 4.170 -0.029 0.000 0.291 552 I C -1.939 173.808 176.117 -0.618 0.000 1.006 552 I CA -2.233 58.424 61.300 -1.072 0.000 1.265 552 I CB 0.987 38.096 38.000 -1.485 0.000 1.387 552 I HN 0.284 nan 8.210 nan 0.000 0.475 553 P HA 0.054 nan 4.420 nan 0.000 0.271 553 P C -0.519 176.669 177.300 -0.187 0.000 1.216 553 P CA -0.018 62.960 63.100 -0.203 0.000 0.776 553 P CB 0.380 32.041 31.700 -0.066 0.000 0.881 554 N N -0.514 118.130 118.700 -0.095 0.000 2.727 554 N HA -0.192 4.531 4.740 -0.029 0.000 0.249 554 N C -0.129 175.378 175.510 -0.005 0.000 1.048 554 N CA 1.019 54.059 53.050 -0.017 0.000 0.714 554 N CB -1.583 36.941 38.487 0.062 0.000 0.959 554 N HN 0.582 nan 8.380 nan 0.000 0.544 555 D N 1.466 121.775 120.400 -0.151 0.000 2.425 555 D HA 0.225 4.848 4.640 -0.029 0.000 0.247 555 D C 0.270 176.569 176.300 -0.001 0.000 1.147 555 D CA 0.418 54.303 54.000 -0.191 0.000 0.879 555 D CB 0.657 41.260 40.800 -0.328 0.000 1.179 555 D HN 0.419 nan 8.370 nan 0.000 0.456 556 D N -0.951 119.539 120.400 0.151 0.000 2.752 556 D HA 0.151 4.773 4.640 -0.029 0.000 0.313 556 D C 0.573 176.959 176.300 0.144 0.000 1.225 556 D CA -0.488 53.580 54.000 0.112 0.000 0.976 556 D CB -0.007 40.848 40.800 0.091 0.000 1.443 556 D HN 0.126 nan 8.370 nan 0.000 0.515 557 S N -0.914 114.836 115.700 0.083 0.000 2.474 557 S HA -0.156 4.297 4.470 -0.029 0.000 0.235 557 S C 1.657 176.308 174.600 0.084 0.000 0.997 557 S CA 1.168 59.414 58.200 0.077 0.000 0.949 557 S CB -0.924 62.303 63.200 0.045 0.000 0.766 557 S HN 0.604 nan 8.310 nan 0.000 0.517 558 S N 0.552 116.282 115.700 0.051 0.000 2.453 558 S HA 0.130 4.583 4.470 -0.029 0.000 0.231 558 S C 0.282 174.842 174.600 -0.068 0.000 1.005 558 S CA -0.252 57.923 58.200 -0.042 0.000 0.949 558 S CB -0.908 62.207 63.200 -0.142 0.000 0.774 558 S HN 0.434 nan 8.310 nan 0.000 0.510 559 F N 3.271 123.255 119.950 0.055 0.000 2.462 559 F HA 0.389 4.899 4.527 -0.028 0.000 0.360 559 F C 0.791 176.732 175.800 0.235 0.000 1.134 559 F CA -0.211 57.859 58.000 0.118 0.000 1.148 559 F CB 0.495 39.496 39.000 0.000 0.000 1.147 559 F HN -0.126 nan 8.300 nan 0.000 0.550 560 K N 3.993 124.608 120.400 0.358 0.000 2.182 560 K HA 0.360 4.662 4.320 -0.029 0.000 0.262 560 K C -0.846 175.882 176.600 0.213 0.000 0.957 560 K CA -1.164 55.287 56.287 0.273 0.000 0.842 560 K CB 2.335 34.922 32.500 0.145 0.000 1.099 560 K HN 0.415 nan 8.250 nan 0.000 0.438 561 L N 3.582 124.814 121.223 0.014 0.000 2.433 561 L HA 0.048 4.370 4.340 -0.029 0.000 0.275 561 L C 0.857 177.627 176.870 -0.167 0.000 1.128 561 L CA 0.979 55.602 54.840 -0.362 0.000 0.875 561 L CB 0.211 42.008 42.059 -0.437 0.000 1.171 561 L HN 0.536 nan 8.230 nan 0.000 0.463 562 E N 4.671 124.766 120.200 -0.176 0.000 2.434 562 E HA 0.168 4.500 4.350 -0.029 0.000 0.207 562 E C -0.709 175.772 176.600 -0.198 0.000 0.929 562 E CA 0.318 56.660 56.400 -0.098 0.000 1.001 562 E CB 0.800 30.478 29.700 -0.036 0.000 1.016 562 E HN 0.457 nan 8.360 nan 0.000 0.502 563 F N -0.332 119.265 119.950 -0.587 0.000 2.678 563 F HA 0.553 5.062 4.527 -0.030 0.000 0.308 563 F C -0.599 174.943 175.800 -0.429 0.000 1.118 563 F CA -0.399 57.185 58.000 -0.694 0.000 0.959 563 F CB 1.852 39.942 39.000 -1.516 0.000 1.305 563 F HN -0.046 nan 8.300 nan 0.000 0.443 564 G N 2.520 110.766 108.800 -0.923 0.000 2.451 564 G HA2 0.259 4.201 3.960 -0.029 0.000 0.292 564 G HA3 0.259 4.201 3.960 -0.029 0.000 0.292 564 G C -1.109 173.518 174.900 -0.455 0.000 1.427 564 G CA -0.365 44.386 45.100 -0.582 0.000 0.792 564 G HN 0.802 nan 8.290 nan 0.000 0.498 565 N N -1.388 117.163 118.700 -0.249 0.000 2.282 565 N HA 0.111 4.833 4.740 -0.029 0.000 0.185 565 N C 0.095 175.512 175.510 -0.155 0.000 1.099 565 N CA -0.024 52.844 53.050 -0.304 0.000 0.878 565 N CB 0.086 38.239 38.487 -0.556 0.000 0.993 565 N HN 0.496 nan 8.380 nan 0.000 0.481 566 Y N 1.297 121.479 120.300 -0.197 0.000 2.300 566 Y HA 0.329 4.862 4.550 -0.029 0.000 0.328 566 Y C -1.702 174.144 175.900 -0.090 0.000 1.270 566 Y CA -2.136 55.889 58.100 -0.126 0.000 1.352 566 Y CB 0.450 38.853 38.460 -0.095 0.000 1.286 566 Y HN -0.076 nan 8.280 nan 0.000 0.536 567 P HA -0.014 nan 4.420 nan 0.000 0.261 567 P C -0.088 177.230 177.300 0.029 0.000 1.183 567 P CA 0.304 63.409 63.100 0.007 0.000 0.761 567 P CB 0.597 32.295 31.700 -0.003 0.000 0.785 568 K N 2.718 123.126 120.400 0.014 0.000 2.089 568 K HA -0.220 4.082 4.320 -0.029 0.000 0.210 568 K C 1.259 177.867 176.600 0.014 0.000 1.048 568 K CA 1.740 58.030 56.287 0.005 0.000 0.926 568 K CB -0.110 32.396 32.500 0.010 0.000 0.714 568 K HN 0.458 nan 8.250 nan 0.000 0.448 569 K N 0.413 120.825 120.400 0.021 0.000 2.459 569 K HA -0.045 4.257 4.320 -0.029 0.000 0.193 569 K C 1.108 177.724 176.600 0.027 0.000 1.030 569 K CA 0.631 56.932 56.287 0.023 0.000 1.026 569 K CB 0.310 32.823 32.500 0.022 0.000 0.809 569 K HN 0.232 nan 8.250 nan 0.000 0.504 570 E N 0.287 120.508 120.200 0.036 0.000 2.489 570 E HA 0.055 4.387 4.350 -0.029 0.000 0.204 570 E C -0.456 176.176 176.600 0.053 0.000 1.006 570 E CA -0.109 56.320 56.400 0.047 0.000 0.936 570 E CB 0.978 30.714 29.700 0.060 0.000 1.002 570 E HN -0.082 nan 8.360 nan 0.000 0.488 571 V N 2.406 122.347 119.914 0.044 0.000 2.498 571 V HA 0.057 4.160 4.120 -0.029 0.000 0.279 571 V C -0.098 176.013 176.094 0.029 0.000 1.048 571 V CA -0.523 61.796 62.300 0.031 0.000 0.967 571 V CB 1.204 33.032 31.823 0.008 0.000 0.988 571 V HN 0.055 nan 8.190 nan 0.000 0.473 572 D N 4.059 124.479 120.400 0.035 0.000 2.411 572 D HA 0.405 5.028 4.640 -0.029 0.000 0.225 572 D C 0.913 177.265 176.300 0.086 0.000 1.156 572 D CA -0.013 54.016 54.000 0.047 0.000 0.874 572 D CB 1.593 42.413 40.800 0.034 0.000 1.034 572 D HN 0.562 nan 8.370 nan 0.000 0.502 573 A N 2.993 125.875 122.820 0.103 0.000 2.019 573 A HA -0.157 4.146 4.320 -0.029 0.000 0.219 573 A C 2.054 179.800 177.584 0.270 0.000 1.164 573 A CA 1.743 53.900 52.037 0.201 0.000 0.644 573 A CB -0.412 18.689 19.000 0.170 0.000 0.805 573 A HN 0.584 nan 8.150 nan 0.000 0.449 574 S N 0.252 116.035 115.700 0.138 0.000 2.489 574 S HA 0.030 4.482 4.470 -0.029 0.000 0.228 574 S C 1.113 175.718 174.600 0.010 0.000 0.995 574 S CA 0.554 58.795 58.200 0.067 0.000 0.934 574 S CB -0.882 62.337 63.200 0.031 0.000 0.771 574 S HN 0.810 nan 8.310 nan 0.000 0.522 575 S N 1.303 117.028 115.700 0.041 0.000 2.572 575 S HA 0.393 4.846 4.470 -0.029 0.000 0.279 575 S C 0.449 174.990 174.600 -0.098 0.000 1.341 575 S CA -0.785 57.405 58.200 -0.015 0.000 1.043 575 S CB 0.543 63.755 63.200 0.020 0.000 0.887 575 S HN 0.321 nan 8.310 nan 0.000 0.516 576 R N 1.101 121.434 120.500 -0.277 0.000 2.662 576 R HA 0.299 4.622 4.340 -0.029 0.000 0.396 576 R C -0.618 175.392 176.300 -0.483 0.000 1.096 576 R CA -0.145 55.502 56.100 -0.754 0.000 1.081 576 R CB 0.255 30.126 30.300 -0.716 0.000 1.382 576 R HN 0.716 nan 8.270 nan 0.000 0.580 577 T N 1.171 115.671 114.554 -0.092 0.000 2.848 577 T HA 0.497 4.830 4.350 -0.029 0.000 0.285 577 T C 0.019 174.804 174.700 0.142 0.000 0.995 577 T CA -0.472 61.657 62.100 0.048 0.000 0.970 577 T CB 2.189 71.044 68.868 -0.022 0.000 0.976 577 T HN -0.023 nan 8.240 nan 0.000 0.441 578 L N 3.214 124.530 121.223 0.154 0.000 2.350 578 L HA 0.457 4.779 4.340 -0.029 0.000 0.275 578 L C 0.810 177.595 176.870 -0.140 0.000 1.099 578 L CA -1.064 53.766 54.840 -0.017 0.000 0.808 578 L CB 0.651 42.673 42.059 -0.062 0.000 1.149 578 L HN 0.330 nan 8.230 nan 0.000 0.442 579 K N 2.496 122.709 120.400 -0.313 0.000 2.149 579 K HA 0.271 4.573 4.320 -0.029 0.000 0.245 579 K C -2.301 174.167 176.600 -0.221 0.000 1.024 579 K CA -1.803 54.290 56.287 -0.323 0.000 0.899 579 K CB -0.064 32.054 32.500 -0.637 0.000 1.038 579 K HN 0.203 nan 8.250 nan 0.000 0.496 580 P HA -0.094 nan 4.420 nan 0.000 0.261 580 P C -0.678 176.691 177.300 0.114 0.000 1.183 580 P CA 0.429 63.496 63.100 -0.054 0.000 0.761 580 P CB -0.004 31.755 31.700 0.098 0.000 0.785 581 W N 0.059 121.348 121.300 -0.019 0.000 3.904 581 W HA -0.228 4.415 4.660 -0.028 0.000 0.312 581 W C 0.522 176.997 176.519 -0.075 0.000 1.159 581 W CA 0.488 57.786 57.345 -0.078 0.000 0.704 581 W CB -2.082 27.342 29.460 -0.060 0.000 2.209 581 W HN 0.398 nan 8.180 nan 0.000 1.468 582 E N 1.048 121.253 120.200 0.009 0.000 2.338 582 E HA 0.467 4.799 4.350 -0.029 0.000 0.272 582 E C 0.869 177.364 176.600 -0.176 0.000 1.029 582 E CA 0.450 56.790 56.400 -0.100 0.000 0.872 582 E CB 0.534 29.945 29.700 -0.481 0.000 1.015 582 E HN 0.118 nan 8.360 nan 0.000 0.417 583 G N 3.707 112.405 108.800 -0.170 0.000 2.524 583 G HA2 0.575 4.518 3.960 -0.029 0.000 0.310 583 G HA3 0.575 4.518 3.960 -0.029 0.000 0.310 583 G C -1.098 173.651 174.900 -0.251 0.000 1.279 583 G CA -0.675 44.289 45.100 -0.227 0.000 0.974 583 G HN 0.497 nan 8.290 nan 0.000 0.484 584 R N 0.956 121.284 120.500 -0.288 0.000 2.604 584 R HA 0.415 4.738 4.340 -0.029 0.000 0.281 584 R C -1.240 174.896 176.300 -0.273 0.000 1.020 584 R CA -0.901 55.017 56.100 -0.303 0.000 0.899 584 R CB 2.424 32.568 30.300 -0.260 0.000 1.205 584 R HN 0.301 nan 8.270 nan 0.000 0.450 585 I N 3.577 123.985 120.570 -0.271 0.000 2.382 585 I HA 0.313 4.466 4.170 -0.029 0.000 0.286 585 I C -0.718 175.341 176.117 -0.098 0.000 1.002 585 I CA -0.843 60.377 61.300 -0.133 0.000 1.135 585 I CB 0.917 38.872 38.000 -0.074 0.000 1.288 585 I HN 0.524 nan 8.210 nan 0.000 0.448 586 Y N 6.126 126.502 120.300 0.128 0.000 2.387 586 Y HA 0.617 5.149 4.550 -0.030 0.000 0.336 586 Y C 0.335 176.412 175.900 0.296 0.000 1.067 586 Y CA -0.603 57.654 58.100 0.261 0.000 1.114 586 Y CB 1.958 40.678 38.460 0.434 0.000 1.208 586 Y HN 0.333 nan 8.280 nan 0.000 0.458 587 I N 1.845 122.629 120.570 0.356 0.000 2.498 587 I HA 0.320 4.473 4.170 -0.029 0.000 0.290 587 I C -0.638 175.501 176.117 0.037 0.000 1.032 587 I CA -0.701 60.719 61.300 0.200 0.000 1.073 587 I CB 2.091 40.161 38.000 0.117 0.000 1.251 587 I HN 0.494 nan 8.210 nan 0.000 0.426 588 S N 5.375 120.932 115.700 -0.239 0.000 2.475 588 S HA 0.500 4.952 4.470 -0.029 0.000 0.298 588 S C -0.472 173.987 174.600 -0.235 0.000 1.119 588 S CA -0.460 57.446 58.200 -0.490 0.000 1.085 588 S CB 1.262 63.651 63.200 -1.352 0.000 1.028 588 S HN 0.619 nan 8.310 nan 0.000 0.489 589 E N 0.000 120.113 120.200 -0.144 0.000 2.725 589 E HA 0.000 4.332 4.350 -0.029 0.000 0.291 589 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 589 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 589 E HN 0.000 nan 8.360 nan 0.000 0.440