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 1icq_1_B DATA FIRST_RESID 11 DATA SEQUENCE VDKIPLMSPC KMGKFELCHR VVLAPLTRQR SYGYIPQPHA ILHYSQRSTN DATA SEQUENCE GGLLIGEATV ISETGIGYKD VPGIWTKEQV EAWKPIVDAV HAKGGIFFCQ DATA SEQUENCE IWHVGRVSNK DFQPNGEDPI SCTDRGLTPQ IMSNGIDIAH FTRPRRLTTD DATA SEQUENCE EIPQIVNEFR VAARNAIEAG FDGVEIHGAH GYLIDQFMKD QVNDRSDKYG DATA SEQUENCE GSLENRCRFA LEIVEAVANE IGSDRVGIRI SPFAHYNEAG DTNPTALGLY DATA SEQUENCE MVESLNKYDL AYCHVVEPRX XXXXXXXXXX ESLVPMRKAY KGTFIVAGGY DATA SEQUENCE DREDGNRALI EDRADLVAYG RLFISNPDLP KRFELNAPLN KYNRDTFYTS DATA SEQUENCE DPIVGYTDYP FL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.093 176.094 -0.002 0.000 1.182 11 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 11 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 12 D N 2.935 123.333 120.400 -0.002 0.000 2.372 12 D HA 0.265 4.904 4.640 -0.002 0.000 0.243 12 D C 0.209 176.509 176.300 -0.001 0.000 1.121 12 D CA -0.027 53.972 54.000 -0.001 0.000 0.898 12 D CB 1.071 41.870 40.800 -0.003 0.000 1.202 12 D HN 0.417 nan 8.370 nan 0.000 0.428 13 K N 0.977 121.378 120.400 0.002 0.000 2.355 13 K HA 0.334 4.652 4.320 -0.002 0.000 0.270 13 K C 0.328 176.929 176.600 0.002 0.000 1.003 13 K CA -0.101 56.189 56.287 0.005 0.000 0.957 13 K CB 0.637 33.142 32.500 0.009 0.000 0.939 13 K HN 0.444 nan 8.250 nan 0.000 0.482 14 I N -1.017 119.555 120.570 0.002 0.000 2.892 14 I HA 0.345 4.514 4.170 -0.002 0.000 0.306 14 I C -2.349 173.772 176.117 0.006 0.000 1.078 14 I CA -2.904 58.394 61.300 -0.004 0.000 1.032 14 I CB 1.990 39.978 38.000 -0.020 0.000 1.229 14 I HN 0.254 nan 8.210 nan 0.000 0.435 15 P HA -0.127 nan 4.420 nan 0.000 0.216 15 P C 1.708 179.025 177.300 0.028 0.000 1.153 15 P CA 1.495 64.604 63.100 0.014 0.000 0.858 15 P CB 0.128 31.833 31.700 0.008 0.000 0.789 16 L N -2.179 119.058 121.223 0.022 0.000 2.261 16 L HA -0.144 4.195 4.340 -0.002 0.000 0.216 16 L C 1.995 178.928 176.870 0.104 0.000 1.114 16 L CA 1.003 55.880 54.840 0.061 0.000 0.777 16 L CB -0.565 41.514 42.059 0.033 0.000 0.910 16 L HN 0.053 nan 8.230 nan 0.000 0.440 17 M N -1.402 118.242 119.600 0.073 0.000 2.428 17 M HA 0.106 4.585 4.480 -0.002 0.000 0.239 17 M C 0.765 177.125 176.300 0.100 0.000 1.121 17 M CA 0.274 55.628 55.300 0.091 0.000 1.019 17 M CB -0.340 32.284 32.600 0.041 0.000 1.485 17 M HN -0.026 nan 8.290 nan 0.000 0.484 18 S N 2.316 118.061 115.700 0.076 0.000 2.549 18 S HA 0.227 4.695 4.470 -0.002 0.000 0.283 18 S C -2.178 172.459 174.600 0.061 0.000 1.320 18 S CA -0.832 57.403 58.200 0.058 0.000 1.058 18 S CB 0.237 63.460 63.200 0.039 0.000 0.882 18 S HN 0.136 nan 8.310 nan 0.000 0.498 19 P HA 0.232 nan 4.420 nan 0.000 0.270 19 P C -0.654 176.662 177.300 0.027 0.000 1.223 19 P CA -0.410 62.715 63.100 0.041 0.000 0.785 19 P CB 0.424 32.147 31.700 0.038 0.000 0.923 20 C N 2.518 121.829 119.300 0.018 0.000 2.880 20 C HA 0.493 4.951 4.460 -0.002 0.000 0.320 20 C C -1.610 173.400 174.990 0.034 0.000 1.176 20 C CA -0.725 58.304 59.018 0.018 0.000 1.390 20 C CB 1.269 29.008 27.740 -0.002 0.000 1.846 20 C HN 0.458 nan 8.230 nan 0.000 0.478 21 K N 5.631 126.058 120.400 0.044 0.000 2.293 21 K HA 0.473 4.792 4.320 -0.002 0.000 0.267 21 K C -0.685 175.966 176.600 0.085 0.000 1.010 21 K CA -0.282 56.042 56.287 0.063 0.000 0.875 21 K CB 1.512 34.040 32.500 0.045 0.000 1.106 21 K HN 0.898 nan 8.250 nan 0.000 0.450 22 M N 1.949 121.630 119.600 0.136 0.000 2.259 22 M HA 0.351 4.830 4.480 -0.002 0.000 0.304 22 M C 0.318 176.790 176.300 0.287 0.000 1.019 22 M CA 0.413 55.824 55.300 0.185 0.000 0.922 22 M CB 1.504 34.197 32.600 0.155 0.000 1.600 22 M HN 0.851 nan 8.290 nan 0.000 0.433 23 G N 5.424 114.364 108.800 0.234 0.000 2.622 23 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.307 23 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.307 23 G C 0.107 175.036 174.900 0.048 0.000 1.226 23 G CA 0.847 46.072 45.100 0.209 0.000 0.997 23 G HN 0.986 nan 8.290 nan 0.000 0.551 24 K N 0.088 120.382 120.400 -0.177 0.000 2.410 24 K HA 0.486 4.805 4.320 -0.002 0.000 0.200 24 K C -0.051 176.224 176.600 -0.541 0.000 1.023 24 K CA -0.113 55.934 56.287 -0.399 0.000 1.149 24 K CB 0.176 32.353 32.500 -0.538 0.000 0.859 24 K HN 0.278 nan 8.250 nan 0.000 0.514 25 F N 1.658 121.661 119.950 0.090 0.000 2.458 25 F HA 0.339 4.865 4.527 -0.002 0.000 0.330 25 F C 0.378 176.205 175.800 0.044 0.000 1.082 25 F CA -1.212 56.834 58.000 0.076 0.000 0.995 25 F CB 1.246 40.311 39.000 0.109 0.000 1.170 25 F HN -0.128 nan 8.300 nan 0.000 0.478 26 E N 3.676 124.004 120.200 0.214 0.000 2.063 26 E HA 0.334 4.682 4.350 -0.002 0.000 0.265 26 E C -0.715 175.943 176.600 0.097 0.000 0.919 26 E CA -0.246 56.224 56.400 0.118 0.000 0.756 26 E CB 1.274 31.020 29.700 0.078 0.000 1.120 26 E HN 0.515 nan 8.360 nan 0.000 0.414 27 L N 1.197 122.453 121.223 0.056 0.000 2.375 27 L HA 0.256 4.595 4.340 -0.002 0.000 0.271 27 L C 1.143 178.000 176.870 -0.022 0.000 1.107 27 L CA -0.656 54.172 54.840 -0.021 0.000 0.806 27 L CB 1.120 43.126 42.059 -0.089 0.000 1.146 27 L HN 0.557 nan 8.230 nan 0.000 0.447 28 C N -0.226 119.049 119.300 -0.042 0.000 2.634 28 C HA 0.121 4.580 4.460 -0.002 0.000 0.268 28 C C 0.693 175.749 174.990 0.109 0.000 1.322 28 C CA -0.105 58.942 59.018 0.048 0.000 1.737 28 C CB -1.352 26.458 27.740 0.116 0.000 1.976 28 C HN 0.943 nan 8.230 nan 0.000 0.547 29 H N -3.585 115.502 119.070 0.029 0.000 2.948 29 H HA 0.577 5.132 4.556 -0.002 0.000 0.315 29 H C -0.063 175.279 175.328 0.024 0.000 1.360 29 H CA -0.846 55.220 56.048 0.030 0.000 1.125 29 H CB 0.500 30.285 29.762 0.038 0.000 1.844 29 H HN -0.274 nan 8.280 nan 0.000 0.529 30 R N 0.179 120.776 120.500 0.162 0.000 2.432 30 R HA 0.324 4.662 4.340 -0.002 0.000 0.260 30 R C -0.624 175.770 176.300 0.157 0.000 0.935 30 R CA -0.071 56.071 56.100 0.068 0.000 1.080 30 R CB 0.806 31.130 30.300 0.039 0.000 1.155 30 R HN 0.357 nan 8.270 nan 0.000 0.531 31 V N 1.884 122.038 119.914 0.401 0.000 2.408 31 V HA 0.171 4.290 4.120 -0.002 0.000 0.267 31 V C 0.072 176.389 176.094 0.372 0.000 1.047 31 V CA -0.436 62.118 62.300 0.423 0.000 0.937 31 V CB 1.256 33.291 31.823 0.352 0.000 0.999 31 V HN -0.115 nan 8.190 nan 0.000 0.472 32 V N 6.194 126.271 119.914 0.271 0.000 2.532 32 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 32 V C -0.074 176.159 176.094 0.231 0.000 1.041 32 V CA -0.801 61.572 62.300 0.122 0.000 0.926 32 V CB 1.822 33.569 31.823 -0.127 0.000 0.992 32 V HN 0.705 nan 8.190 nan 0.000 0.457 33 L N 4.842 126.058 121.223 -0.011 0.000 2.315 33 L HA 0.667 5.005 4.340 -0.002 0.000 0.283 33 L C 0.611 177.431 176.870 -0.083 0.000 1.089 33 L CA 0.308 54.957 54.840 -0.319 0.000 0.833 33 L CB 0.267 41.889 42.059 -0.729 0.000 1.170 33 L HN 0.809 nan 8.230 nan 0.000 0.442 34 A N 6.974 129.802 122.820 0.013 0.000 2.425 34 A HA 0.551 4.870 4.320 -0.002 0.000 0.242 34 A C -2.313 175.277 177.584 0.010 0.000 1.077 34 A CA -1.157 50.904 52.037 0.039 0.000 0.781 34 A CB -0.644 18.389 19.000 0.055 0.000 1.020 34 A HN 0.697 nan 8.150 nan 0.000 0.494 35 P HA 0.293 nan 4.420 nan 0.000 0.266 35 P C -1.124 176.156 177.300 -0.033 0.000 1.215 35 P CA 0.626 63.718 63.100 -0.012 0.000 0.763 35 P CB 0.180 31.806 31.700 -0.124 0.000 0.806 36 L N 3.185 124.420 121.223 0.020 0.000 2.406 36 L HA 0.293 4.632 4.340 -0.002 0.000 0.270 36 L C 0.277 177.159 176.870 0.021 0.000 0.982 36 L CA -0.442 54.385 54.840 -0.021 0.000 0.843 36 L CB 1.680 43.705 42.059 -0.057 0.000 1.225 36 L HN 0.150 nan 8.230 nan 0.000 0.412 37 T N 3.266 117.818 114.554 -0.003 0.000 2.769 37 T HA 0.157 4.506 4.350 -0.002 0.000 0.293 37 T C 1.018 175.809 174.700 0.152 0.000 0.931 37 T CA -0.206 61.918 62.100 0.040 0.000 1.139 37 T CB 0.399 69.226 68.868 -0.068 0.000 0.881 37 T HN 0.400 nan 8.240 nan 0.000 0.532 38 R N 2.094 122.661 120.500 0.110 0.000 2.437 38 R HA 0.153 4.492 4.340 -0.002 0.000 0.257 38 R C 0.685 177.034 176.300 0.082 0.000 0.927 38 R CA -0.136 56.008 56.100 0.074 0.000 1.078 38 R CB 0.008 30.280 30.300 -0.047 0.000 1.161 38 R HN 0.741 nan 8.270 nan 0.000 0.529 39 Q N 0.723 120.592 119.800 0.116 0.000 2.435 39 Q HA -0.222 4.116 4.340 -0.002 0.000 0.312 39 Q C -0.125 175.895 176.000 0.033 0.000 1.333 39 Q CA 0.733 56.611 55.803 0.126 0.000 0.883 39 Q CB -1.060 27.805 28.738 0.213 0.000 1.170 39 Q HN 0.278 nan 8.270 nan 0.000 0.443 40 R N -0.753 119.668 120.500 -0.132 0.000 2.629 40 R HA 0.170 4.508 4.340 -0.002 0.000 0.408 40 R C -0.303 175.649 176.300 -0.580 0.000 1.057 40 R CA -0.072 55.832 56.100 -0.327 0.000 1.119 40 R CB 1.039 31.032 30.300 -0.511 0.000 1.403 40 R HN -0.078 nan 8.270 nan 0.000 0.576 41 S N 1.485 116.979 115.700 -0.344 0.000 3.315 41 S HA 0.236 4.704 4.470 -0.002 0.000 0.195 41 S C -0.495 173.968 174.600 -0.229 0.000 1.394 41 S CA -0.614 57.379 58.200 -0.344 0.000 0.983 41 S CB -0.182 62.924 63.200 -0.157 0.000 1.370 41 S HN 0.210 nan 8.310 nan 0.000 0.491 42 Y N 0.811 121.076 120.300 -0.059 0.000 2.895 42 Y HA 0.153 4.702 4.550 -0.002 0.000 0.334 42 Y C 1.689 177.491 175.900 -0.163 0.000 1.261 42 Y CA 0.439 58.478 58.100 -0.102 0.000 1.560 42 Y CB -0.003 38.427 38.460 -0.050 0.000 1.253 42 Y HN 0.719 nan 8.280 nan 0.000 0.582 43 G N 1.991 110.711 108.800 -0.134 0.000 2.155 43 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.257 43 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.257 43 G C -0.131 174.646 174.900 -0.206 0.000 0.983 43 G CA 0.154 45.123 45.100 -0.217 0.000 0.676 43 G HN 0.897 nan 8.290 nan 0.000 0.528 44 Y N -3.031 117.306 120.300 0.062 0.000 4.729 44 Y HA -0.204 4.345 4.550 -0.002 0.000 0.239 44 Y C 1.044 176.887 175.900 -0.094 0.000 1.043 44 Y CA 0.720 58.837 58.100 0.028 0.000 2.045 44 Y CB -2.268 36.241 38.460 0.081 0.000 1.599 44 Y HN 0.564 nan 8.280 nan 0.000 0.655 45 I N 1.547 122.085 120.570 -0.053 0.000 2.406 45 I HA 0.356 4.525 4.170 -0.002 0.000 0.290 45 I C -2.196 173.758 176.117 -0.271 0.000 0.999 45 I CA -2.129 59.077 61.300 -0.157 0.000 1.124 45 I CB 2.007 39.931 38.000 -0.126 0.000 1.289 45 I HN -0.321 nan 8.210 nan 0.000 0.441 46 P HA 0.019 nan 4.420 nan 0.000 0.267 46 P C -0.961 176.073 177.300 -0.442 0.000 1.200 46 P CA -0.035 62.699 63.100 -0.609 0.000 0.772 46 P CB 0.465 31.506 31.700 -1.100 0.000 0.855 47 Q N 3.317 122.825 119.800 -0.486 0.000 2.378 47 Q HA 0.307 4.646 4.340 -0.002 0.000 0.276 47 Q C -1.813 173.931 176.000 -0.427 0.000 1.083 47 Q CA -1.948 53.543 55.803 -0.519 0.000 0.856 47 Q CB -0.031 28.159 28.738 -0.913 0.000 1.383 47 Q HN 0.181 nan 8.270 nan 0.000 0.458 48 P HA -0.166 nan 4.420 nan 0.000 0.217 48 P C 0.758 178.043 177.300 -0.026 0.000 1.150 48 P CA 1.675 64.713 63.100 -0.104 0.000 0.832 48 P CB 0.022 31.715 31.700 -0.012 0.000 0.787 49 H N -1.142 117.983 119.070 0.091 0.000 2.456 49 H HA 0.065 4.620 4.556 -0.002 0.000 0.296 49 H C 1.809 177.309 175.328 0.286 0.000 1.079 49 H CA 1.059 57.220 56.048 0.187 0.000 1.322 49 H CB -1.254 28.644 29.762 0.228 0.000 1.388 49 H HN 0.031 nan 8.280 nan 0.000 0.538 50 A N 1.529 124.469 122.820 0.200 0.000 1.972 50 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 50 A C 2.325 180.110 177.584 0.335 0.000 1.169 50 A CA 1.401 53.645 52.037 0.345 0.000 0.635 50 A CB -0.781 18.378 19.000 0.263 0.000 0.810 50 A HN 0.465 nan 8.150 nan 0.000 0.446 51 I N -0.962 119.725 120.570 0.196 0.000 2.208 51 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 51 I C 2.412 178.612 176.117 0.139 0.000 1.097 51 I CA 1.255 62.651 61.300 0.161 0.000 1.363 51 I CB -0.292 37.760 38.000 0.087 0.000 1.051 51 I HN 0.385 nan 8.210 nan 0.000 0.413 52 L N 0.343 121.644 121.223 0.130 0.000 2.072 52 L HA -0.223 4.116 4.340 -0.002 0.000 0.205 52 L C 2.590 179.477 176.870 0.029 0.000 1.079 52 L CA 1.985 56.880 54.840 0.091 0.000 0.752 52 L CB -0.881 41.246 42.059 0.114 0.000 0.906 52 L HN 0.241 nan 8.230 nan 0.000 0.436 53 H N -1.719 117.263 119.070 -0.146 0.000 2.290 53 H HA -0.231 4.324 4.556 -0.002 0.000 0.298 53 H C 1.920 177.038 175.328 -0.349 0.000 1.087 53 H CA 2.570 58.358 56.048 -0.434 0.000 1.291 53 H CB -0.338 28.853 29.762 -0.952 0.000 1.369 53 H HN 0.411 nan 8.280 nan 0.000 0.492 54 Y N -0.478 119.760 120.300 -0.104 0.000 2.314 54 Y HA -0.131 4.418 4.550 -0.002 0.000 0.293 54 Y C 3.161 178.927 175.900 -0.224 0.000 1.129 54 Y CA 1.290 59.265 58.100 -0.209 0.000 1.201 54 Y CB -0.597 37.791 38.460 -0.120 0.000 0.999 54 Y HN 0.279 nan 8.280 nan 0.000 0.541 55 S N -0.224 115.486 115.700 0.016 0.000 2.368 55 S HA -0.231 4.238 4.470 -0.002 0.000 0.224 55 S C 1.922 176.530 174.600 0.013 0.000 1.029 55 S CA 1.411 59.612 58.200 0.002 0.000 0.988 55 S CB -0.236 62.981 63.200 0.028 0.000 0.838 55 S HN 0.542 nan 8.310 nan 0.000 0.462 56 Q N -0.107 119.699 119.800 0.010 0.000 2.234 56 Q HA -0.056 4.283 4.340 -0.002 0.000 0.206 56 Q C 1.746 177.788 176.000 0.069 0.000 0.980 56 Q CA 1.206 57.100 55.803 0.151 0.000 0.869 56 Q CB -0.095 28.672 28.738 0.049 0.000 0.912 56 Q HN 0.495 nan 8.270 nan 0.000 0.436 57 R N -0.358 120.079 120.500 -0.104 0.000 2.393 57 R HA 0.199 4.538 4.340 -0.002 0.000 0.244 57 R C -0.038 176.253 176.300 -0.014 0.000 0.920 57 R CA -0.225 55.838 56.100 -0.062 0.000 1.076 57 R CB 0.873 30.987 30.300 -0.310 0.000 1.119 57 R HN -0.076 nan 8.270 nan 0.000 0.524 58 S N 0.872 116.562 115.700 -0.015 0.000 2.584 58 S HA 0.319 4.787 4.470 -0.002 0.000 0.273 58 S C 0.245 174.882 174.600 0.063 0.000 1.311 58 S CA -0.337 57.855 58.200 -0.013 0.000 1.034 58 S CB 1.522 64.692 63.200 -0.050 0.000 0.939 58 S HN 0.312 nan 8.310 nan 0.000 0.513 59 T N -0.530 114.081 114.554 0.096 0.000 2.894 59 T HA 0.399 4.748 4.350 -0.002 0.000 0.309 59 T C -0.705 174.074 174.700 0.132 0.000 1.208 59 T CA -0.989 61.191 62.100 0.134 0.000 1.016 59 T CB 0.943 69.942 68.868 0.219 0.000 1.192 59 T HN 0.561 nan 8.240 nan 0.000 0.491 60 N N 0.324 119.092 118.700 0.114 0.000 2.440 60 N HA 0.303 5.042 4.740 -0.002 0.000 0.265 60 N C 1.379 176.952 175.510 0.105 0.000 1.239 60 N CA 1.130 54.237 53.050 0.096 0.000 0.909 60 N CB -0.097 38.436 38.487 0.077 0.000 1.066 60 N HN 1.298 nan 8.380 nan 0.000 0.474 61 G N 2.457 111.297 108.800 0.066 0.000 2.179 61 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.257 61 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.257 61 G C 0.280 175.115 174.900 -0.108 0.000 1.010 61 G CA 0.114 45.226 45.100 0.019 0.000 0.736 61 G HN 0.840 nan 8.290 nan 0.000 0.513 62 G N -0.847 107.905 108.800 -0.079 0.000 2.371 62 G HA2 0.690 4.649 3.960 -0.002 0.000 0.326 62 G HA3 0.690 4.649 3.960 -0.002 0.000 0.326 62 G C -0.353 174.462 174.900 -0.142 0.000 1.127 62 G CA -0.617 44.344 45.100 -0.232 0.000 0.885 62 G HN 0.911 nan 8.290 nan 0.000 0.477 63 L N 2.051 123.156 121.223 -0.197 0.000 2.276 63 L HA 0.655 4.993 4.340 -0.002 0.000 0.286 63 L C -0.900 175.904 176.870 -0.110 0.000 1.061 63 L CA -0.534 54.203 54.840 -0.173 0.000 0.807 63 L CB 1.085 42.971 42.059 -0.288 0.000 1.177 63 L HN 0.274 nan 8.230 nan 0.000 0.429 64 L N 6.485 127.683 121.223 -0.042 0.000 2.341 64 L HA 0.538 4.876 4.340 -0.002 0.000 0.278 64 L C -0.527 176.495 176.870 0.253 0.000 1.005 64 L CA -0.014 54.831 54.840 0.008 0.000 0.818 64 L CB 1.761 43.710 42.059 -0.184 0.000 1.259 64 L HN 0.477 nan 8.230 nan 0.000 0.418 65 I N 2.500 123.181 120.570 0.186 0.000 2.355 65 I HA 0.445 4.613 4.170 -0.002 0.000 0.288 65 I C 0.874 177.164 176.117 0.289 0.000 0.999 65 I CA -0.508 60.918 61.300 0.210 0.000 1.163 65 I CB 1.554 39.611 38.000 0.095 0.000 1.316 65 I HN 0.688 nan 8.210 nan 0.000 0.454 66 G N 4.978 113.945 108.800 0.277 0.000 2.606 66 G HA2 0.185 4.144 3.960 -0.002 0.000 0.252 66 G HA3 0.185 4.144 3.960 -0.002 0.000 0.252 66 G C 0.052 175.074 174.900 0.203 0.000 1.206 66 G CA -0.483 44.805 45.100 0.314 0.000 0.861 66 G HN 0.774 nan 8.290 nan 0.000 0.561 67 E N -0.189 120.230 120.200 0.364 0.000 2.438 67 E HA 0.311 4.660 4.350 -0.002 0.000 0.261 67 E C 0.411 177.043 176.600 0.053 0.000 1.103 67 E CA -0.143 56.370 56.400 0.188 0.000 0.959 67 E CB 0.470 30.333 29.700 0.273 0.000 0.958 67 E HN 0.523 nan 8.360 nan 0.000 0.447 68 A N 2.918 125.635 122.820 -0.171 0.000 2.561 68 A HA 0.090 4.409 4.320 -0.002 0.000 0.251 68 A C -0.122 177.546 177.584 0.139 0.000 1.062 68 A CA 0.236 52.086 52.037 -0.313 0.000 0.761 68 A CB -0.255 17.932 19.000 -1.355 0.000 0.986 68 A HN 0.551 nan 8.150 nan 0.000 0.510 69 T N 3.530 118.248 114.554 0.272 0.000 2.772 69 T HA 0.398 4.746 4.350 -0.002 0.000 0.288 69 T C 0.118 175.061 174.700 0.405 0.000 0.994 69 T CA -0.432 61.892 62.100 0.373 0.000 0.951 69 T CB 1.000 69.958 68.868 0.150 0.000 0.933 69 T HN 0.455 nan 8.240 nan 0.000 0.447 70 V N 5.480 125.648 119.914 0.423 0.000 2.599 70 V HA 0.037 4.155 4.120 -0.002 0.000 0.300 70 V C 1.791 177.997 176.094 0.187 0.000 1.034 70 V CA 0.243 62.647 62.300 0.174 0.000 1.115 70 V CB -0.102 31.768 31.823 0.079 0.000 0.934 70 V HN 0.917 nan 8.190 nan 0.000 0.485 71 I N 2.126 122.653 120.570 -0.070 0.000 3.226 71 I HA 0.226 4.394 4.170 -0.002 0.000 0.277 71 I C 0.842 176.869 176.117 -0.151 0.000 1.243 71 I CA 0.571 61.813 61.300 -0.096 0.000 1.459 71 I CB 0.195 37.962 38.000 -0.388 0.000 1.093 71 I HN 0.683 nan 8.210 nan 0.000 0.453 72 S N -0.525 114.871 115.700 -0.506 0.000 2.611 72 S HA 0.297 4.766 4.470 -0.002 0.000 0.268 72 S C 0.155 173.856 174.600 -1.498 0.000 1.156 72 S CA -0.735 56.861 58.200 -1.006 0.000 0.817 72 S CB 1.252 64.143 63.200 -0.516 0.000 1.122 72 S HN 0.248 nan 8.310 nan 0.000 0.466 73 E N 0.753 120.008 120.200 -1.575 0.000 2.209 73 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 73 E C 1.652 177.869 176.600 -0.637 0.000 0.993 73 E CA 1.781 57.559 56.400 -1.037 0.000 0.819 73 E CB -0.452 28.925 29.700 -0.538 0.000 0.745 73 E HN 0.855 nan 8.360 nan 0.000 0.477 74 T N -2.473 111.777 114.554 -0.506 0.000 3.088 74 T HA 0.034 4.383 4.350 -0.002 0.000 0.259 74 T C 1.691 176.022 174.700 -0.615 0.000 1.122 74 T CA 0.621 62.523 62.100 -0.331 0.000 1.095 74 T CB 0.241 69.073 68.868 -0.059 0.000 0.930 74 T HN 0.148 nan 8.240 nan 0.000 0.508 75 G N 0.942 109.112 108.800 -1.051 0.000 3.233 75 G HA2 0.395 4.354 3.960 -0.002 0.000 0.227 75 G HA3 0.395 4.354 3.960 -0.002 0.000 0.227 75 G C 0.243 174.535 174.900 -1.013 0.000 1.175 75 G CA -0.537 43.643 45.100 -1.533 0.000 0.781 75 G HN 0.552 nan 8.290 nan 0.000 0.542 76 I N 0.846 120.961 120.570 -0.758 0.000 2.371 76 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 76 I C 1.166 176.869 176.117 -0.689 0.000 1.028 76 I CA -0.107 60.783 61.300 -0.682 0.000 1.345 76 I CB 1.876 39.505 38.000 -0.619 0.000 1.407 76 I HN 0.043 nan 8.210 nan 0.000 0.501 77 G N 5.454 113.753 108.800 -0.834 0.000 3.738 77 G HA2 0.251 4.210 3.960 -0.002 0.000 0.241 77 G HA3 0.251 4.210 3.960 -0.002 0.000 0.241 77 G C -0.403 173.510 174.900 -1.645 0.000 1.068 77 G CA 0.122 44.583 45.100 -1.065 0.000 0.899 77 G HN 0.469 nan 8.290 nan 0.000 0.519 78 Y N 0.110 119.837 120.300 -0.955 0.000 2.588 78 Y HA 0.523 5.072 4.550 -0.002 0.000 0.343 78 Y C 0.181 176.014 175.900 -0.110 0.000 1.065 78 Y CA -1.200 56.654 58.100 -0.409 0.000 1.038 78 Y CB 1.542 40.007 38.460 0.007 0.000 1.297 78 Y HN -0.255 nan 8.280 nan 0.000 0.467 79 K N 1.357 122.000 120.400 0.406 0.000 2.237 79 K HA 0.097 4.416 4.320 -0.002 0.000 0.270 79 K C -0.615 176.169 176.600 0.307 0.000 1.015 79 K CA -0.076 56.471 56.287 0.434 0.000 0.949 79 K CB 0.273 32.987 32.500 0.358 0.000 0.976 79 K HN 0.729 nan 8.250 nan 0.000 0.472 80 D N 0.232 120.721 120.400 0.149 0.000 2.708 80 D HA -0.150 4.489 4.640 -0.002 0.000 0.236 80 D C -0.201 176.202 176.300 0.172 0.000 1.146 80 D CA 0.884 54.938 54.000 0.090 0.000 0.662 80 D CB -1.545 39.357 40.800 0.170 0.000 1.059 80 D HN 0.287 nan 8.370 nan 0.000 0.428 81 V N -2.780 117.343 119.914 0.349 0.000 2.547 81 V HA 0.690 4.809 4.120 -0.002 0.000 0.299 81 V C -2.081 174.250 176.094 0.394 0.000 1.040 81 V CA -1.828 60.691 62.300 0.366 0.000 0.913 81 V CB 1.950 34.065 31.823 0.486 0.000 0.992 81 V HN -0.179 nan 8.190 nan 0.000 0.449 82 P HA 0.377 nan 4.420 nan 0.000 0.271 82 P C 0.019 177.549 177.300 0.383 0.000 1.218 82 P CA 0.486 63.746 63.100 0.267 0.000 0.780 82 P CB 1.394 33.229 31.700 0.225 0.000 0.901 83 G N 0.793 109.757 108.800 0.273 0.000 2.685 83 G HA2 0.614 4.572 3.960 -0.002 0.000 0.298 83 G HA3 0.614 4.572 3.960 -0.002 0.000 0.298 83 G C -0.863 174.182 174.900 0.241 0.000 1.277 83 G CA -0.788 44.471 45.100 0.264 0.000 0.986 83 G HN 0.552 nan 8.290 nan 0.000 0.487 84 I N 0.130 120.848 120.570 0.247 0.000 3.064 84 I HA 0.241 4.409 4.170 -0.002 0.000 0.323 84 I C 0.395 176.610 176.117 0.163 0.000 1.501 84 I CA -0.593 60.817 61.300 0.183 0.000 0.890 84 I CB 0.121 38.191 38.000 0.116 0.000 1.602 84 I HN 0.721 nan 8.210 nan 0.000 0.586 85 W N 1.149 122.475 121.300 0.044 0.000 3.058 85 W HA 0.394 5.053 4.660 -0.001 0.000 0.306 85 W C 0.564 177.100 176.519 0.028 0.000 1.188 85 W CA 0.418 57.768 57.345 0.009 0.000 1.651 85 W CB -0.525 28.919 29.460 -0.027 0.000 1.051 85 W HN 0.147 nan 8.180 nan 0.000 0.592 86 T N -1.502 112.833 114.554 -0.365 0.000 2.918 86 T HA 0.269 4.618 4.350 -0.002 0.000 0.286 86 T C 1.017 175.652 174.700 -0.108 0.000 1.026 86 T CA -0.750 61.209 62.100 -0.236 0.000 1.031 86 T CB 2.288 70.926 68.868 -0.383 0.000 1.046 86 T HN -0.027 nan 8.240 nan 0.000 0.479 87 K N 0.964 121.337 120.400 -0.044 0.000 2.152 87 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 87 K C 1.732 178.317 176.600 -0.025 0.000 1.048 87 K CA 1.924 58.204 56.287 -0.013 0.000 0.933 87 K CB -0.377 32.124 32.500 0.002 0.000 0.721 87 K HN 0.908 nan 8.250 nan 0.000 0.447 88 E N 0.469 120.633 120.200 -0.060 0.000 2.077 88 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 88 E C 2.021 178.577 176.600 -0.074 0.000 0.989 88 E CA 1.287 57.649 56.400 -0.064 0.000 0.800 88 E CB 0.066 29.717 29.700 -0.082 0.000 0.746 88 E HN 0.447 nan 8.360 nan 0.000 0.452 89 Q N -0.154 119.581 119.800 -0.108 0.000 2.079 89 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 89 Q C 2.337 178.406 176.000 0.114 0.000 0.974 89 Q CA 1.472 57.234 55.803 -0.068 0.000 0.840 89 Q CB 0.107 28.776 28.738 -0.115 0.000 0.898 89 Q HN 0.182 nan 8.270 nan 0.000 0.430 90 V N 1.429 121.417 119.914 0.124 0.000 2.287 90 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 90 V C 2.131 178.316 176.094 0.152 0.000 1.053 90 V CA 1.811 64.223 62.300 0.186 0.000 1.027 90 V CB -0.460 31.423 31.823 0.099 0.000 0.646 90 V HN 0.340 nan 8.190 nan 0.000 0.447 91 E N 0.138 120.379 120.200 0.069 0.000 2.150 91 E HA -0.135 4.213 4.350 -0.002 0.000 0.193 91 E C 2.315 178.932 176.600 0.028 0.000 0.985 91 E CA 1.401 57.826 56.400 0.042 0.000 0.814 91 E CB -0.460 29.248 29.700 0.013 0.000 0.752 91 E HN 0.590 nan 8.360 nan 0.000 0.466 92 A N -0.189 122.625 122.820 -0.011 0.000 1.969 92 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 92 A C 1.959 179.490 177.584 -0.089 0.000 1.169 92 A CA 0.787 52.768 52.037 -0.094 0.000 0.635 92 A CB -0.910 17.972 19.000 -0.197 0.000 0.810 92 A HN 0.297 nan 8.150 nan 0.000 0.445 93 W N 0.290 121.579 121.300 -0.018 0.000 2.467 93 W HA -0.015 4.644 4.660 -0.002 0.000 0.275 93 W C 2.204 178.660 176.519 -0.105 0.000 1.239 93 W CA 1.098 58.425 57.345 -0.029 0.000 1.266 93 W CB 0.113 29.595 29.460 0.037 0.000 1.112 93 W HN 0.234 nan 8.180 nan 0.000 0.576 94 K N -0.236 120.249 120.400 0.142 0.000 2.044 94 K HA -0.217 4.101 4.320 -0.002 0.000 0.210 94 K C -0.681 175.935 176.600 0.026 0.000 1.049 94 K CA 1.790 58.105 56.287 0.047 0.000 0.927 94 K CB -1.706 30.819 32.500 0.043 0.000 0.713 94 K HN 0.107 nan 8.250 nan 0.000 0.443 95 P HA -0.098 nan 4.420 nan 0.000 0.219 95 P C 1.148 178.469 177.300 0.036 0.000 1.150 95 P CA 1.092 64.207 63.100 0.025 0.000 0.814 95 P CB 0.054 31.763 31.700 0.015 0.000 0.787 96 I N -1.374 119.237 120.570 0.068 0.000 2.233 96 I HA -0.178 3.991 4.170 -0.002 0.000 0.243 96 I C 2.203 178.362 176.117 0.070 0.000 1.093 96 I CA 1.135 62.512 61.300 0.128 0.000 1.380 96 I CB -0.851 37.298 38.000 0.248 0.000 1.067 96 I HN -0.206 nan 8.210 nan 0.000 0.413 97 V N 1.139 121.055 119.914 0.002 0.000 2.287 97 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 97 V C 2.068 177.995 176.094 -0.278 0.000 1.053 97 V CA 2.168 64.346 62.300 -0.204 0.000 1.027 97 V CB -0.735 30.824 31.823 -0.440 0.000 0.646 97 V HN 0.421 nan 8.190 nan 0.000 0.447 98 D N 0.377 120.723 120.400 -0.091 0.000 2.144 98 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 98 D C 2.188 178.488 176.300 -0.000 0.000 0.984 98 D CA 1.589 55.593 54.000 0.006 0.000 0.834 98 D CB -0.390 40.434 40.800 0.040 0.000 0.955 98 D HN 0.471 nan 8.370 nan 0.000 0.465 99 A N 0.582 123.389 122.820 -0.022 0.000 1.930 99 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 99 A C 2.498 180.053 177.584 -0.049 0.000 1.175 99 A CA 1.078 53.109 52.037 -0.010 0.000 0.627 99 A CB -0.622 18.386 19.000 0.014 0.000 0.815 99 A HN 0.151 nan 8.150 nan 0.000 0.443 100 V N -0.379 119.444 119.914 -0.151 0.000 2.307 100 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 100 V C 2.432 178.476 176.094 -0.084 0.000 1.045 100 V CA 2.072 64.234 62.300 -0.230 0.000 1.024 100 V CB -1.096 30.396 31.823 -0.551 0.000 0.651 100 V HN 0.635 nan 8.190 nan 0.000 0.449 101 H N 0.536 119.592 119.070 -0.023 0.000 2.421 101 H HA -0.001 4.553 4.556 -0.002 0.000 0.298 101 H C 2.340 177.673 175.328 0.009 0.000 1.087 101 H CA 1.352 57.404 56.048 0.007 0.000 1.330 101 H CB -0.632 29.143 29.762 0.020 0.000 1.388 101 H HN 0.444 nan 8.280 nan 0.000 0.526 102 A N 0.805 123.696 122.820 0.119 0.000 2.070 102 A HA -0.139 4.179 4.320 -0.002 0.000 0.220 102 A C 2.006 179.621 177.584 0.052 0.000 1.159 102 A CA 1.337 53.417 52.037 0.071 0.000 0.656 102 A CB -0.149 18.877 19.000 0.044 0.000 0.800 102 A HN 0.308 nan 8.150 nan 0.000 0.453 103 K N -1.867 118.562 120.400 0.048 0.000 2.373 103 K HA 0.288 4.607 4.320 -0.002 0.000 0.202 103 K C 0.811 177.445 176.600 0.057 0.000 1.025 103 K CA 0.409 56.719 56.287 0.039 0.000 1.115 103 K CB 0.336 32.850 32.500 0.024 0.000 0.858 103 K HN 0.576 nan 8.250 nan 0.000 0.525 104 G N 1.340 110.190 108.800 0.082 0.000 2.136 104 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.242 104 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.242 104 G C 0.312 175.273 174.900 0.103 0.000 0.989 104 G CA -0.136 45.020 45.100 0.093 0.000 0.682 104 G HN 0.450 nan 8.290 nan 0.000 0.522 105 G N -0.779 108.080 108.800 0.098 0.000 2.507 105 G HA2 0.589 4.547 3.960 -0.002 0.000 0.271 105 G HA3 0.589 4.547 3.960 -0.002 0.000 0.271 105 G C -0.030 174.956 174.900 0.144 0.000 1.189 105 G CA -0.669 44.467 45.100 0.060 0.000 0.859 105 G HN 0.345 nan 8.290 nan 0.000 0.542 106 I N 0.849 121.469 120.570 0.084 0.000 2.354 106 I HA 0.357 4.525 4.170 -0.002 0.000 0.292 106 I C -0.770 175.476 176.117 0.215 0.000 0.989 106 I CA -0.686 60.687 61.300 0.121 0.000 1.188 106 I CB 1.204 39.143 38.000 -0.103 0.000 1.342 106 I HN 0.388 nan 8.210 nan 0.000 0.457 107 F N 6.262 126.308 119.950 0.161 0.000 2.477 107 F HA 0.483 5.008 4.527 -0.002 0.000 0.335 107 F C -1.033 175.048 175.800 0.467 0.000 1.130 107 F CA -0.746 57.367 58.000 0.190 0.000 0.948 107 F CB 1.431 40.405 39.000 -0.043 0.000 1.154 107 F HN 0.259 nan 8.300 nan 0.000 0.439 108 F N 5.052 125.117 119.950 0.192 0.000 2.443 108 F HA 0.334 4.860 4.527 -0.002 0.000 0.335 108 F C 0.033 175.526 175.800 -0.512 0.000 1.104 108 F CA -1.002 56.940 58.000 -0.098 0.000 1.013 108 F CB 1.375 40.370 39.000 -0.009 0.000 1.136 108 F HN 0.345 nan 8.300 nan 0.000 0.470 109 C N 5.071 123.799 119.300 -0.953 0.000 2.347 109 C HA 0.227 4.686 4.460 -0.002 0.000 0.353 109 C C 0.185 174.796 174.990 -0.633 0.000 1.273 109 C CA -0.423 57.739 59.018 -1.426 0.000 1.861 109 C CB 0.113 26.463 27.740 -2.316 0.000 2.420 109 C HN 0.804 nan 8.230 nan 0.000 0.542 110 Q N 5.820 125.376 119.800 -0.407 0.000 2.307 110 Q HA 0.445 4.783 4.340 -0.002 0.000 0.259 110 Q C -0.205 175.733 176.000 -0.104 0.000 0.998 110 Q CA -0.196 55.497 55.803 -0.182 0.000 0.923 110 Q CB 0.590 29.241 28.738 -0.145 0.000 1.196 110 Q HN 0.856 nan 8.270 nan 0.000 0.416 111 I N 1.466 122.032 120.570 -0.008 0.000 2.365 111 I HA 0.626 4.795 4.170 -0.002 0.000 0.291 111 I C -0.905 175.423 176.117 0.351 0.000 1.004 111 I CA -0.742 60.618 61.300 0.100 0.000 1.311 111 I CB 0.631 38.667 38.000 0.061 0.000 1.401 111 I HN 0.638 nan 8.210 nan 0.000 0.491 112 W N 7.148 128.471 121.300 0.040 0.000 3.033 112 W HA 0.561 5.220 4.660 -0.002 0.000 0.336 112 W C -1.968 174.521 176.519 -0.050 0.000 1.173 112 W CA -0.571 56.818 57.345 0.072 0.000 1.185 112 W CB 1.256 30.737 29.460 0.035 0.000 1.425 112 W HN 0.654 nan 8.180 nan 0.000 0.536 113 H N 4.494 123.496 119.070 -0.114 0.000 3.017 113 H HA 0.253 4.808 4.556 -0.002 0.000 0.340 113 H C 0.602 175.720 175.328 -0.349 0.000 1.014 113 H CA 0.162 55.993 56.048 -0.360 0.000 1.341 113 H CB 2.051 31.733 29.762 -0.134 0.000 1.739 113 H HN 0.500 nan 8.280 nan 0.000 0.506 114 V N 2.717 122.263 119.914 -0.614 0.000 2.970 114 V HA 0.184 4.302 4.120 -0.002 0.000 0.260 114 V C 1.467 177.692 176.094 0.219 0.000 1.100 114 V CA 1.217 63.421 62.300 -0.160 0.000 1.122 114 V CB -1.008 30.622 31.823 -0.321 0.000 0.721 114 V HN 0.985 nan 8.190 nan 0.000 0.483 115 G N 2.423 111.423 108.800 0.333 0.000 2.611 115 G HA2 -0.451 3.508 3.960 -0.002 0.000 0.301 115 G HA3 -0.451 3.508 3.960 -0.002 0.000 0.301 115 G C 0.976 175.940 174.900 0.107 0.000 1.233 115 G CA 1.373 46.621 45.100 0.246 0.000 0.993 115 G HN 0.983 nan 8.290 nan 0.000 0.553 116 R N -0.088 120.443 120.500 0.052 0.000 2.285 116 R HA 0.171 4.510 4.340 -0.002 0.000 0.213 116 R C 1.062 177.372 176.300 0.016 0.000 1.068 116 R CA 1.365 57.470 56.100 0.009 0.000 1.004 116 R CB -0.355 29.915 30.300 -0.049 0.000 0.873 116 R HN 0.483 nan 8.270 nan 0.000 0.467 117 V N 1.625 121.571 119.914 0.053 0.000 2.055 117 V HA 0.152 4.270 4.120 -0.002 0.000 0.248 117 V C 0.080 176.243 176.094 0.115 0.000 1.476 117 V CA 0.058 62.395 62.300 0.062 0.000 1.417 117 V CB -0.266 31.697 31.823 0.234 0.000 1.465 117 V HN 0.387 nan 8.190 nan 0.000 0.502 118 S N 2.319 118.149 115.700 0.217 0.000 2.724 118 S HA 0.530 4.999 4.470 -0.002 0.000 0.278 118 S C -1.602 173.154 174.600 0.261 0.000 1.190 118 S CA -0.719 57.570 58.200 0.149 0.000 0.860 118 S CB 1.989 65.189 63.200 0.000 0.000 1.206 118 S HN 0.602 nan 8.310 nan 0.000 0.507 119 N N 0.393 119.243 118.700 0.251 0.000 2.277 119 N HA 0.294 5.033 4.740 -0.002 0.000 0.286 119 N C 0.320 175.891 175.510 0.101 0.000 1.140 119 N CA -0.361 52.776 53.050 0.145 0.000 0.799 119 N CB 1.817 40.341 38.487 0.061 0.000 1.596 119 N HN 0.763 nan 8.380 nan 0.000 0.473 120 K N 0.831 121.249 120.400 0.031 0.000 2.211 120 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 120 K C 0.192 176.781 176.600 -0.019 0.000 1.047 120 K CA 1.357 57.648 56.287 0.007 0.000 0.935 120 K CB 0.080 32.573 32.500 -0.011 0.000 0.728 120 K HN 0.350 nan 8.250 nan 0.000 0.452 121 D N 0.088 120.436 120.400 -0.086 0.000 2.310 121 D HA -0.083 4.556 4.640 -0.002 0.000 0.212 121 D C 1.070 177.268 176.300 -0.169 0.000 0.965 121 D CA 0.830 54.727 54.000 -0.171 0.000 0.879 121 D CB -0.040 40.579 40.800 -0.303 0.000 0.921 121 D HN 0.256 nan 8.370 nan 0.000 0.510 122 F N 0.547 120.479 119.950 -0.031 0.000 2.656 122 F HA 0.118 4.644 4.527 -0.002 0.000 0.291 122 F C 1.316 177.072 175.800 -0.074 0.000 1.122 122 F CA 0.093 58.074 58.000 -0.032 0.000 1.427 122 F CB 0.141 39.097 39.000 -0.073 0.000 1.125 122 F HN -0.272 nan 8.300 nan 0.000 0.583 123 Q N 1.335 121.196 119.800 0.102 0.000 2.306 123 Q HA 0.233 4.572 4.340 -0.002 0.000 0.241 123 Q C -2.309 173.689 176.000 -0.004 0.000 0.948 123 Q CA -2.232 53.576 55.803 0.008 0.000 0.886 123 Q CB 0.077 28.813 28.738 -0.003 0.000 1.227 123 Q HN -0.024 nan 8.270 nan 0.000 0.457 124 P HA 0.013 nan 4.420 nan 0.000 0.266 124 P C -0.443 176.849 177.300 -0.013 0.000 1.215 124 P CA 0.163 63.251 63.100 -0.021 0.000 0.763 124 P CB 0.309 31.979 31.700 -0.051 0.000 0.806 125 N N 2.741 121.441 118.700 -0.001 0.000 2.741 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 125 N C 0.889 176.394 175.510 -0.009 0.000 1.115 125 N CA 1.531 54.578 53.050 -0.004 0.000 0.724 125 N CB -1.895 36.589 38.487 -0.007 0.000 1.090 125 N HN 0.870 nan 8.380 nan 0.000 0.558 126 G N -0.403 108.392 108.800 -0.010 0.000 2.203 126 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.263 126 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.263 126 G C 0.096 174.987 174.900 -0.014 0.000 1.012 126 G CA 1.005 46.096 45.100 -0.015 0.000 0.749 126 G HN 0.647 nan 8.290 nan 0.000 0.512 127 E N 0.279 120.471 120.200 -0.015 0.000 2.409 127 E HA 0.338 4.687 4.350 -0.002 0.000 0.257 127 E C 0.088 176.681 176.600 -0.011 0.000 1.150 127 E CA -0.230 56.160 56.400 -0.016 0.000 0.942 127 E CB 0.396 30.082 29.700 -0.023 0.000 0.979 127 E HN 0.277 nan 8.360 nan 0.000 0.447 128 D N 1.729 122.122 120.400 -0.011 0.000 2.302 128 D HA 0.176 4.815 4.640 -0.002 0.000 0.248 128 D C -2.274 174.023 176.300 -0.004 0.000 1.094 128 D CA -1.472 52.525 54.000 -0.005 0.000 0.897 128 D CB 0.616 41.410 40.800 -0.009 0.000 1.200 128 D HN 0.083 nan 8.370 nan 0.000 0.429 129 P HA 0.126 nan 4.420 nan 0.000 0.270 129 P C -0.355 176.948 177.300 0.005 0.000 1.223 129 P CA -0.126 62.980 63.100 0.011 0.000 0.785 129 P CB 0.474 32.191 31.700 0.028 0.000 0.923 130 I N -2.015 118.569 120.570 0.023 0.000 2.607 130 I HA 0.808 4.977 4.170 -0.002 0.000 0.305 130 I C -0.038 176.059 176.117 -0.032 0.000 0.995 130 I CA -0.466 60.824 61.300 -0.015 0.000 1.148 130 I CB 2.071 40.053 38.000 -0.030 0.000 1.323 130 I HN 0.212 nan 8.210 nan 0.000 0.461 131 S N 1.744 117.384 115.700 -0.100 0.000 2.703 131 S HA 0.300 4.769 4.470 -0.002 0.000 0.273 131 S C 0.436 174.818 174.600 -0.362 0.000 1.178 131 S CA -0.174 57.915 58.200 -0.185 0.000 0.838 131 S CB 0.973 64.077 63.200 -0.161 0.000 1.178 131 S HN 0.999 nan 8.310 nan 0.000 0.494 132 C N 0.394 119.275 119.300 -0.698 0.000 2.514 132 C HA 0.477 4.935 4.460 -0.002 0.000 0.271 132 C C 1.221 175.923 174.990 -0.480 0.000 1.399 132 C CA 0.722 59.127 59.018 -1.022 0.000 1.765 132 C CB -1.543 25.151 27.740 -1.744 0.000 1.893 132 C HN 0.722 nan 8.230 nan 0.000 0.531 133 T N 0.651 115.004 114.554 -0.336 0.000 2.907 133 T HA 0.492 4.840 4.350 -0.002 0.000 0.290 133 T C -0.292 174.321 174.700 -0.145 0.000 1.066 133 T CA 0.270 62.247 62.100 -0.205 0.000 1.012 133 T CB 1.631 70.391 68.868 -0.180 0.000 1.184 133 T HN 0.466 nan 8.240 nan 0.000 0.522 134 D N 0.279 120.616 120.400 -0.104 0.000 2.402 134 D HA 0.167 4.806 4.640 -0.002 0.000 0.216 134 D C 0.396 176.660 176.300 -0.061 0.000 1.128 134 D CA -0.256 53.699 54.000 -0.075 0.000 0.833 134 D CB 0.031 40.796 40.800 -0.058 0.000 0.971 134 D HN 0.234 nan 8.370 nan 0.000 0.503 135 R N 0.278 120.734 120.500 -0.073 0.000 2.308 135 R HA 0.623 4.962 4.340 -0.002 0.000 0.305 135 R C 0.602 176.865 176.300 -0.062 0.000 1.053 135 R CA -0.401 55.663 56.100 -0.062 0.000 0.957 135 R CB 1.579 31.837 30.300 -0.069 0.000 1.022 135 R HN 0.166 nan 8.270 nan 0.000 0.461 136 G N 2.363 111.139 108.800 -0.039 0.000 2.511 136 G HA2 0.468 4.427 3.960 -0.002 0.000 0.316 136 G HA3 0.468 4.427 3.960 -0.002 0.000 0.316 136 G C -0.449 174.416 174.900 -0.058 0.000 1.210 136 G CA -0.838 44.243 45.100 -0.032 0.000 0.969 136 G HN 0.326 nan 8.290 nan 0.000 0.492 137 L N 0.379 121.546 121.223 -0.094 0.000 2.399 137 L HA 0.372 4.711 4.340 -0.002 0.000 0.266 137 L C 1.234 178.102 176.870 -0.003 0.000 1.114 137 L CA -0.802 53.928 54.840 -0.182 0.000 0.804 137 L CB 1.480 43.175 42.059 -0.606 0.000 1.146 137 L HN 0.688 nan 8.230 nan 0.000 0.451 138 T N -0.439 114.108 114.554 -0.013 0.000 2.882 138 T HA 0.377 4.726 4.350 -0.002 0.000 0.287 138 T C -2.423 172.372 174.700 0.160 0.000 1.014 138 T CA -1.709 60.431 62.100 0.067 0.000 1.049 138 T CB 0.831 69.713 68.868 0.022 0.000 1.001 138 T HN 0.266 nan 8.240 nan 0.000 0.525 139 P HA 0.218 nan 4.420 nan 0.000 0.268 139 P C -0.641 176.713 177.300 0.089 0.000 1.208 139 P CA -0.214 62.925 63.100 0.064 0.000 0.777 139 P CB 0.318 31.924 31.700 -0.156 0.000 0.875 140 Q N 0.918 120.786 119.800 0.113 0.000 2.375 140 Q HA 0.498 4.837 4.340 -0.002 0.000 0.271 140 Q C -0.508 175.514 176.000 0.036 0.000 1.074 140 Q CA -0.816 55.052 55.803 0.107 0.000 0.808 140 Q CB 2.128 30.998 28.738 0.220 0.000 1.327 140 Q HN 0.377 nan 8.270 nan 0.000 0.441 141 I N 2.685 123.280 120.570 0.043 0.000 2.529 141 I HA 0.142 4.310 4.170 -0.002 0.000 0.284 141 I C 0.226 176.389 176.117 0.077 0.000 1.082 141 I CA -0.001 61.323 61.300 0.040 0.000 1.406 141 I CB 0.741 38.769 38.000 0.046 0.000 1.405 141 I HN 0.508 nan 8.210 nan 0.000 0.548 142 M N 3.701 123.345 119.600 0.074 0.000 2.227 142 M HA 0.103 4.582 4.480 -0.002 0.000 0.316 142 M C 1.615 177.992 176.300 0.128 0.000 1.144 142 M CA -0.227 55.138 55.300 0.108 0.000 1.121 142 M CB 1.051 33.709 32.600 0.096 0.000 1.440 142 M HN 0.714 nan 8.290 nan 0.000 0.473 143 S N 0.257 116.059 115.700 0.170 0.000 2.423 143 S HA -0.241 4.228 4.470 -0.002 0.000 0.238 143 S C 1.081 175.771 174.600 0.151 0.000 1.028 143 S CA 1.960 60.283 58.200 0.205 0.000 1.000 143 S CB -1.195 62.214 63.200 0.349 0.000 0.797 143 S HN 0.908 nan 8.310 nan 0.000 0.487 144 N N 0.732 119.509 118.700 0.128 0.000 2.467 144 N HA 0.199 4.938 4.740 -0.002 0.000 0.184 144 N C 1.351 176.903 175.510 0.070 0.000 1.106 144 N CA 0.337 53.443 53.050 0.093 0.000 0.892 144 N CB -0.421 38.118 38.487 0.087 0.000 0.969 144 N HN 0.573 nan 8.380 nan 0.000 0.454 145 G N 0.962 109.806 108.800 0.073 0.000 2.166 145 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 145 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 145 G C 0.582 175.509 174.900 0.045 0.000 0.986 145 G CA 0.802 45.936 45.100 0.057 0.000 0.683 145 G HN 0.513 nan 8.290 nan 0.000 0.527 146 I N -0.959 119.638 120.570 0.046 0.000 4.338 146 I HA 0.224 4.393 4.170 -0.002 0.000 0.315 146 I C 0.227 176.365 176.117 0.035 0.000 1.262 146 I CA -0.119 61.203 61.300 0.037 0.000 1.298 146 I CB 0.246 38.267 38.000 0.036 0.000 1.257 146 I HN -0.047 nan 8.210 nan 0.000 0.444 147 D N 2.023 122.447 120.400 0.040 0.000 2.181 147 D HA 0.518 5.157 4.640 -0.002 0.000 0.248 147 D C -0.445 175.864 176.300 0.015 0.000 1.020 147 D CA -0.146 53.874 54.000 0.033 0.000 0.891 147 D CB 2.878 43.703 40.800 0.041 0.000 1.187 147 D HN -0.038 nan 8.370 nan 0.000 0.443 148 I N 1.179 121.742 120.570 -0.011 0.000 2.377 148 I HA 0.384 4.553 4.170 -0.002 0.000 0.293 148 I C 0.175 176.178 176.117 -0.190 0.000 0.987 148 I CA -0.776 60.462 61.300 -0.104 0.000 1.185 148 I CB 1.727 39.640 38.000 -0.144 0.000 1.341 148 I HN 0.275 nan 8.210 nan 0.000 0.455 149 A N 5.542 128.214 122.820 -0.246 0.000 2.290 149 A HA 0.625 4.944 4.320 -0.002 0.000 0.310 149 A C -0.932 176.243 177.584 -0.682 0.000 1.202 149 A CA -0.251 51.573 52.037 -0.354 0.000 0.837 149 A CB 0.076 18.912 19.000 -0.274 0.000 1.139 149 A HN 0.765 nan 8.150 nan 0.000 0.509 150 H N 0.139 118.891 119.070 -0.529 0.000 2.573 150 H HA 0.697 5.251 4.556 -0.002 0.000 0.351 150 H C -1.183 173.700 175.328 -0.742 0.000 1.163 150 H CA -0.137 55.636 56.048 -0.458 0.000 1.205 150 H CB 1.432 31.079 29.762 -0.192 0.000 1.605 150 H HN 0.574 nan 8.280 nan 0.000 0.525 151 F N -0.395 119.623 119.950 0.114 0.000 2.577 151 F HA 0.451 4.977 4.527 -0.002 0.000 0.318 151 F C 0.218 176.045 175.800 0.045 0.000 1.065 151 F CA -0.919 57.117 58.000 0.059 0.000 0.929 151 F CB 1.832 40.843 39.000 0.019 0.000 1.237 151 F HN 0.330 nan 8.300 nan 0.000 0.468 152 T N 1.563 116.238 114.554 0.202 0.000 2.875 152 T HA 0.373 4.721 4.350 -0.002 0.000 0.284 152 T C 0.108 174.863 174.700 0.092 0.000 0.995 152 T CA -0.833 61.331 62.100 0.107 0.000 1.060 152 T CB 0.696 69.601 68.868 0.062 0.000 0.967 152 T HN 0.357 nan 8.240 nan 0.000 0.476 153 R N 3.475 124.007 120.500 0.054 0.000 2.570 153 R HA 0.150 4.489 4.340 -0.002 0.000 0.277 153 R C -2.072 174.233 176.300 0.008 0.000 1.039 153 R CA -1.061 55.053 56.100 0.023 0.000 1.065 153 R CB 0.061 30.365 30.300 0.007 0.000 0.964 153 R HN 0.448 nan 8.270 nan 0.000 0.428 154 P HA 0.122 nan 4.420 nan 0.000 0.276 154 P C -1.055 176.222 177.300 -0.038 0.000 1.261 154 P CA -0.529 62.556 63.100 -0.024 0.000 0.800 154 P CB 0.836 32.511 31.700 -0.043 0.000 1.066 155 R N 0.815 121.290 120.500 -0.042 0.000 2.368 155 R HA 0.310 4.649 4.340 -0.002 0.000 0.302 155 R C 0.217 176.474 176.300 -0.072 0.000 1.002 155 R CA -0.751 55.320 56.100 -0.048 0.000 0.929 155 R CB 0.746 31.023 30.300 -0.038 0.000 1.073 155 R HN 0.402 nan 8.270 nan 0.000 0.464 156 R N 5.701 126.155 120.500 -0.076 0.000 2.210 156 R HA 0.158 4.497 4.340 -0.002 0.000 0.338 156 R C -0.426 175.824 176.300 -0.084 0.000 1.062 156 R CA -0.377 55.662 56.100 -0.102 0.000 0.902 156 R CB 0.313 30.558 30.300 -0.092 0.000 1.050 156 R HN 0.632 nan 8.270 nan 0.000 0.461 157 L N 3.689 124.853 121.223 -0.097 0.000 2.514 157 L HA -0.002 4.337 4.340 -0.002 0.000 0.280 157 L C 1.087 177.926 176.870 -0.051 0.000 1.223 157 L CA 0.412 55.208 54.840 -0.073 0.000 0.864 157 L CB 0.593 42.605 42.059 -0.078 0.000 1.118 157 L HN 0.733 nan 8.230 nan 0.000 0.494 158 T N -1.743 112.788 114.554 -0.039 0.000 2.899 158 T HA 0.137 4.486 4.350 -0.002 0.000 0.284 158 T C 1.175 175.873 174.700 -0.002 0.000 1.004 158 T CA -0.520 61.572 62.100 -0.013 0.000 1.043 158 T CB 1.306 70.170 68.868 -0.007 0.000 1.013 158 T HN 0.650 nan 8.240 nan 0.000 0.518 159 T N 0.792 115.375 114.554 0.049 0.000 2.699 159 T HA -0.150 4.198 4.350 -0.002 0.000 0.268 159 T C 1.567 176.323 174.700 0.093 0.000 1.036 159 T CA 1.739 63.912 62.100 0.122 0.000 1.147 159 T CB -0.548 68.409 68.868 0.148 0.000 0.862 159 T HN 0.813 nan 8.240 nan 0.000 0.446 160 D N 0.688 121.120 120.400 0.053 0.000 2.219 160 D HA -0.068 4.571 4.640 -0.002 0.000 0.205 160 D C 2.094 178.402 176.300 0.013 0.000 0.970 160 D CA 0.801 54.825 54.000 0.039 0.000 0.851 160 D CB -0.135 40.682 40.800 0.027 0.000 0.943 160 D HN 0.510 nan 8.370 nan 0.000 0.488 161 E N -0.424 119.767 120.200 -0.014 0.000 2.158 161 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 161 E C 2.320 178.881 176.600 -0.065 0.000 0.982 161 E CA 0.214 56.592 56.400 -0.036 0.000 0.823 161 E CB 0.043 29.715 29.700 -0.046 0.000 0.766 161 E HN 0.316 nan 8.360 nan 0.000 0.468 162 I N 1.384 121.877 120.570 -0.128 0.000 2.194 162 I HA -0.255 3.914 4.170 -0.002 0.000 0.246 162 I C -0.854 175.221 176.117 -0.069 0.000 1.093 162 I CA 1.177 62.337 61.300 -0.233 0.000 1.355 162 I CB -1.125 36.502 38.000 -0.622 0.000 1.046 162 I HN 0.153 nan 8.210 nan 0.000 0.413 163 P HA -0.196 nan 4.420 nan 0.000 0.217 163 P C 1.418 178.742 177.300 0.040 0.000 1.148 163 P CA 1.401 64.529 63.100 0.047 0.000 0.828 163 P CB -0.023 31.712 31.700 0.057 0.000 0.783 164 Q N -1.351 118.461 119.800 0.020 0.000 2.167 164 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 164 Q C 1.859 177.876 176.000 0.029 0.000 0.970 164 Q CA 0.948 56.761 55.803 0.016 0.000 0.855 164 Q CB -0.359 28.377 28.738 -0.003 0.000 0.911 164 Q HN 0.232 nan 8.270 nan 0.000 0.438 165 I N -0.306 120.292 120.570 0.046 0.000 2.286 165 I HA -0.170 3.998 4.170 -0.002 0.000 0.245 165 I C 2.175 178.431 176.117 0.232 0.000 1.104 165 I CA 0.880 62.241 61.300 0.101 0.000 1.397 165 I CB -1.015 37.047 38.000 0.104 0.000 1.072 165 I HN 0.054 nan 8.210 nan 0.000 0.417 166 V N 1.596 121.632 119.914 0.204 0.000 2.332 166 V HA -0.313 3.805 4.120 -0.002 0.000 0.248 166 V C 2.414 178.583 176.094 0.125 0.000 1.055 166 V CA 2.141 64.505 62.300 0.107 0.000 1.038 166 V CB -0.934 30.897 31.823 0.013 0.000 0.651 166 V HN 0.536 nan 8.190 nan 0.000 0.450 167 N N -0.118 118.631 118.700 0.082 0.000 2.223 167 N HA -0.223 4.515 4.740 -0.002 0.000 0.185 167 N C 1.854 177.397 175.510 0.055 0.000 1.016 167 N CA 1.478 54.562 53.050 0.056 0.000 0.863 167 N CB 0.018 38.525 38.487 0.033 0.000 0.983 167 N HN 0.625 nan 8.380 nan 0.000 0.429 168 E N -0.730 119.498 120.200 0.047 0.000 2.153 168 E HA -0.151 4.197 4.350 -0.002 0.000 0.194 168 E C 1.500 178.055 176.600 -0.076 0.000 0.988 168 E CA 0.989 57.364 56.400 -0.042 0.000 0.811 168 E CB -0.064 29.564 29.700 -0.121 0.000 0.746 168 E HN 0.401 nan 8.360 nan 0.000 0.466 169 F N 0.459 120.384 119.950 -0.042 0.000 2.206 169 F HA -0.054 4.471 4.527 -0.002 0.000 0.298 169 F C 2.516 178.275 175.800 -0.067 0.000 1.090 169 F CA 0.894 58.858 58.000 -0.060 0.000 1.323 169 F CB -0.126 38.805 39.000 -0.115 0.000 1.028 169 F HN -0.107 nan 8.300 nan 0.000 0.492 170 R N 0.530 121.103 120.500 0.122 0.000 2.080 170 R HA -0.154 4.185 4.340 -0.002 0.000 0.236 170 R C 2.095 178.407 176.300 0.020 0.000 1.137 170 R CA 1.917 58.042 56.100 0.042 0.000 0.943 170 R CB -0.659 29.656 30.300 0.025 0.000 0.846 170 R HN 0.160 nan 8.270 nan 0.000 0.431 171 V N 1.208 121.134 119.914 0.021 0.000 2.343 171 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 171 V C 2.553 178.653 176.094 0.010 0.000 1.051 171 V CA 1.910 64.220 62.300 0.017 0.000 1.036 171 V CB -0.818 31.020 31.823 0.025 0.000 0.654 171 V HN 0.572 nan 8.190 nan 0.000 0.451 172 A N 0.084 122.902 122.820 -0.003 0.000 1.908 172 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 172 A C 2.452 180.002 177.584 -0.056 0.000 1.181 172 A CA 2.260 54.284 52.037 -0.022 0.000 0.627 172 A CB -0.861 18.102 19.000 -0.061 0.000 0.818 172 A HN 0.587 nan 8.150 nan 0.000 0.445 173 A N -0.287 122.504 122.820 -0.048 0.000 1.883 173 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 173 A C 2.194 179.733 177.584 -0.074 0.000 1.186 173 A CA 2.267 54.253 52.037 -0.085 0.000 0.624 173 A CB -0.466 18.496 19.000 -0.063 0.000 0.822 173 A HN 0.483 nan 8.150 nan 0.000 0.444 174 R N 0.499 120.978 120.500 -0.036 0.000 2.081 174 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 174 R C 1.722 178.015 176.300 -0.011 0.000 1.131 174 R CA 2.027 58.115 56.100 -0.020 0.000 0.960 174 R CB -0.580 29.719 30.300 -0.003 0.000 0.856 174 R HN 0.567 nan 8.270 nan 0.000 0.436 175 N N 0.348 119.044 118.700 -0.007 0.000 2.166 175 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 175 N C 1.478 176.990 175.510 0.002 0.000 1.019 175 N CA 1.541 54.598 53.050 0.011 0.000 0.856 175 N CB -0.477 38.027 38.487 0.029 0.000 0.993 175 N HN 0.364 nan 8.380 nan 0.000 0.426 176 A N 1.261 124.044 122.820 -0.062 0.000 1.902 176 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 176 A C 2.047 179.677 177.584 0.077 0.000 1.181 176 A CA 0.898 52.892 52.037 -0.071 0.000 0.623 176 A CB -0.377 18.410 19.000 -0.354 0.000 0.818 176 A HN 0.103 nan 8.150 nan 0.000 0.443 177 I N -0.013 120.560 120.570 0.005 0.000 2.315 177 I HA -0.173 3.995 4.170 -0.002 0.000 0.248 177 I C 2.330 178.470 176.117 0.039 0.000 1.117 177 I CA 1.505 62.819 61.300 0.023 0.000 1.404 177 I CB -1.389 36.608 38.000 -0.006 0.000 1.071 177 I HN 0.534 nan 8.210 nan 0.000 0.419 178 E N 1.023 121.243 120.200 0.034 0.000 2.150 178 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 178 E C 2.129 178.757 176.600 0.047 0.000 0.985 178 E CA 1.116 57.538 56.400 0.037 0.000 0.814 178 E CB 0.138 29.859 29.700 0.035 0.000 0.752 178 E HN 0.426 nan 8.360 nan 0.000 0.466 179 A N -0.207 122.653 122.820 0.066 0.000 2.209 179 A HA 0.134 4.453 4.320 -0.002 0.000 0.212 179 A C 1.709 179.267 177.584 -0.043 0.000 1.158 179 A CA 1.152 53.222 52.037 0.055 0.000 0.742 179 A CB -0.277 18.801 19.000 0.130 0.000 0.790 179 A HN 0.457 nan 8.150 nan 0.000 0.472 180 G N -2.390 106.408 108.800 -0.004 0.000 2.176 180 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.232 180 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.232 180 G C 0.051 174.966 174.900 0.025 0.000 0.986 180 G CA -0.111 44.995 45.100 0.011 0.000 0.643 180 G HN 0.307 nan 8.290 nan 0.000 0.522 181 F N 1.688 121.598 119.950 -0.066 0.000 2.563 181 F HA 0.255 4.780 4.527 -0.002 0.000 0.363 181 F C 1.663 177.427 175.800 -0.059 0.000 1.123 181 F CA 0.519 58.434 58.000 -0.141 0.000 1.307 181 F CB 0.595 39.360 39.000 -0.392 0.000 1.115 181 F HN -0.002 nan 8.300 nan 0.000 0.592 182 D N 1.414 121.940 120.400 0.209 0.000 2.269 182 D HA 0.098 4.737 4.640 -0.002 0.000 0.208 182 D C 0.940 177.157 176.300 -0.138 0.000 0.963 182 D CA 1.016 55.110 54.000 0.157 0.000 0.864 182 D CB 0.275 41.193 40.800 0.195 0.000 0.936 182 D HN 0.661 nan 8.370 nan 0.000 0.505 183 G N -0.413 108.006 108.800 -0.635 0.000 2.430 183 G HA2 0.425 4.384 3.960 -0.002 0.000 0.300 183 G HA3 0.425 4.384 3.960 -0.002 0.000 0.300 183 G C -1.596 172.609 174.900 -1.158 0.000 1.330 183 G CA -0.194 44.164 45.100 -1.236 0.000 0.813 183 G HN 0.108 nan 8.290 nan 0.000 0.487 184 V N -2.534 116.853 119.914 -0.879 0.000 2.962 184 V HA 0.909 5.028 4.120 -0.002 0.000 0.313 184 V C -0.821 175.171 176.094 -0.170 0.000 1.099 184 V CA -0.873 61.147 62.300 -0.466 0.000 0.971 184 V CB 1.967 33.583 31.823 -0.345 0.000 1.028 184 V HN 0.987 nan 8.190 nan 0.000 0.430 185 E N 2.790 122.957 120.200 -0.055 0.000 2.176 185 E HA 0.561 4.910 4.350 -0.002 0.000 0.267 185 E C -1.061 175.521 176.600 -0.030 0.000 0.893 185 E CA -0.904 55.504 56.400 0.013 0.000 0.761 185 E CB 1.777 31.560 29.700 0.138 0.000 1.133 185 E HN 0.806 nan 8.360 nan 0.000 0.409 186 I N 4.131 124.672 120.570 -0.049 0.000 2.396 186 I HA 0.023 4.192 4.170 -0.002 0.000 0.289 186 I C 0.260 176.408 176.117 0.051 0.000 1.056 186 I CA -0.341 60.958 61.300 -0.002 0.000 1.365 186 I CB 0.393 38.311 38.000 -0.136 0.000 1.407 186 I HN 0.469 nan 8.210 nan 0.000 0.509 187 H N 6.370 125.489 119.070 0.082 0.000 3.067 187 H HA 0.238 4.792 4.556 -0.002 0.000 0.265 187 H C 0.646 176.041 175.328 0.111 0.000 1.234 187 H CA -0.665 55.430 56.048 0.079 0.000 1.452 187 H CB 0.745 30.601 29.762 0.157 0.000 1.527 187 H HN 0.739 nan 8.280 nan 0.000 0.486 188 G N 3.057 112.018 108.800 0.268 0.000 3.805 188 G HA2 0.486 4.444 3.960 -0.002 0.000 0.290 188 G HA3 0.486 4.444 3.960 -0.002 0.000 0.290 188 G C 0.164 175.165 174.900 0.170 0.000 1.077 188 G CA 0.391 45.590 45.100 0.166 0.000 0.852 188 G HN 0.719 nan 8.290 nan 0.000 0.531 189 A N -0.853 122.146 122.820 0.299 0.000 2.464 189 A HA 0.703 5.022 4.320 -0.002 0.000 0.268 189 A C 0.527 178.247 177.584 0.226 0.000 1.244 189 A CA -0.617 51.468 52.037 0.080 0.000 0.871 189 A CB 0.162 18.942 19.000 -0.366 0.000 1.400 189 A HN 0.617 nan 8.150 nan 0.000 0.455 190 H N -1.104 118.101 119.070 0.224 0.000 2.731 190 H HA -0.200 4.354 4.556 -0.002 0.000 0.305 190 H C 1.231 176.489 175.328 -0.116 0.000 1.132 190 H CA 1.144 57.277 56.048 0.142 0.000 1.148 190 H CB -1.462 28.436 29.762 0.227 0.000 1.379 190 H HN 2.183 nan 8.280 nan 0.000 0.398 191 G N -1.961 106.851 108.800 0.021 0.000 2.153 191 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.252 191 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.252 191 G C 0.052 174.817 174.900 -0.225 0.000 0.994 191 G CA 0.599 45.627 45.100 -0.120 0.000 0.698 191 G HN 0.525 nan 8.290 nan 0.000 0.521 192 Y N -1.364 119.064 120.300 0.212 0.000 2.370 192 Y HA 0.576 5.125 4.550 -0.002 0.000 0.377 192 Y C 1.838 177.857 175.900 0.198 0.000 1.371 192 Y CA -0.497 57.722 58.100 0.199 0.000 1.756 192 Y CB -0.390 38.202 38.460 0.219 0.000 1.693 192 Y HN 0.021 nan 8.280 nan 0.000 0.595 193 L N 0.607 122.095 121.223 0.442 0.000 1.990 193 L HA -0.246 4.092 4.340 -0.002 0.000 0.213 193 L C 1.912 179.085 176.870 0.504 0.000 1.072 193 L CA 1.830 56.916 54.840 0.409 0.000 0.755 193 L CB -0.963 41.360 42.059 0.441 0.000 0.889 193 L HN 0.683 nan 8.230 nan 0.000 0.432 194 I N -0.847 120.007 120.570 0.474 0.000 2.226 194 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 194 I C 2.199 178.522 176.117 0.343 0.000 1.100 194 I CA 1.669 63.208 61.300 0.398 0.000 1.374 194 I CB -0.598 37.453 38.000 0.086 0.000 1.057 194 I HN 0.331 nan 8.210 nan 0.000 0.413 195 D N 0.694 121.246 120.400 0.253 0.000 2.144 195 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 195 D C 2.252 178.636 176.300 0.140 0.000 0.984 195 D CA 1.330 55.432 54.000 0.171 0.000 0.834 195 D CB 0.032 40.916 40.800 0.139 0.000 0.955 195 D HN 0.314 nan 8.370 nan 0.000 0.465 196 Q N -1.151 118.730 119.800 0.135 0.000 2.096 196 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 196 Q C 2.013 177.995 176.000 -0.030 0.000 0.982 196 Q CA 1.188 56.996 55.803 0.007 0.000 0.850 196 Q CB -0.200 28.507 28.738 -0.052 0.000 0.901 196 Q HN 0.370 nan 8.270 nan 0.000 0.422 197 F N -0.121 119.852 119.950 0.038 0.000 2.186 197 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 197 F C 2.202 178.036 175.800 0.056 0.000 1.090 197 F CA 1.040 59.058 58.000 0.031 0.000 1.307 197 F CB -0.056 38.994 39.000 0.083 0.000 1.019 197 F HN 0.065 nan 8.300 nan 0.000 0.489 198 M N -0.579 119.177 119.600 0.261 0.000 2.099 198 M HA -0.123 4.356 4.480 -0.002 0.000 0.262 198 M C 0.478 176.819 176.300 0.067 0.000 1.067 198 M CA 1.197 56.589 55.300 0.152 0.000 1.124 198 M CB -0.261 32.413 32.600 0.124 0.000 1.353 198 M HN -0.293 nan 8.290 nan 0.000 0.410 199 K N 2.396 122.818 120.400 0.036 0.000 2.379 199 K HA -0.017 4.302 4.320 -0.002 0.000 0.284 199 K C 0.307 176.886 176.600 -0.035 0.000 1.044 199 K CA 0.164 56.443 56.287 -0.014 0.000 0.974 199 K CB 0.398 32.879 32.500 -0.031 0.000 0.962 199 K HN 0.270 nan 8.250 nan 0.000 0.474 200 D N 2.068 122.443 120.400 -0.042 0.000 2.312 200 D HA -0.150 4.489 4.640 -0.002 0.000 0.211 200 D C 0.761 177.024 176.300 -0.062 0.000 0.964 200 D CA 0.961 54.933 54.000 -0.047 0.000 0.877 200 D CB 0.257 41.033 40.800 -0.040 0.000 0.924 200 D HN 0.299 nan 8.370 nan 0.000 0.515 201 Q N 0.042 119.795 119.800 -0.078 0.000 2.435 201 Q HA 0.052 4.391 4.340 -0.002 0.000 0.207 201 Q C 1.884 177.829 176.000 -0.092 0.000 0.956 201 Q CA 0.431 56.181 55.803 -0.088 0.000 0.917 201 Q CB 0.593 29.260 28.738 -0.118 0.000 0.997 201 Q HN 0.386 nan 8.270 nan 0.000 0.497 202 V N 0.040 119.897 119.914 -0.096 0.000 2.854 202 V HA 0.055 4.174 4.120 -0.002 0.000 0.236 202 V C 0.984 176.996 176.094 -0.136 0.000 1.157 202 V CA -0.056 62.174 62.300 -0.116 0.000 1.187 202 V CB -0.189 31.561 31.823 -0.121 0.000 0.949 202 V HN 0.233 nan 8.190 nan 0.000 0.488 203 N N 2.947 121.569 118.700 -0.129 0.000 2.427 203 N HA -0.016 4.723 4.740 -0.002 0.000 0.269 203 N C -0.552 174.899 175.510 -0.098 0.000 1.235 203 N CA 0.476 53.440 53.050 -0.144 0.000 0.934 203 N CB 0.919 39.357 38.487 -0.082 0.000 1.121 203 N HN 0.599 nan 8.380 nan 0.000 0.480 204 D N 1.865 122.201 120.400 -0.107 0.000 2.623 204 D HA 0.127 4.765 4.640 -0.002 0.000 0.252 204 D C 0.077 176.344 176.300 -0.054 0.000 1.294 204 D CA -0.327 53.631 54.000 -0.071 0.000 0.824 204 D CB -0.007 40.749 40.800 -0.072 0.000 1.070 204 D HN 0.319 nan 8.370 nan 0.000 0.487 205 R N 0.157 120.629 120.500 -0.046 0.000 2.679 205 R HA 0.396 4.735 4.340 -0.002 0.000 0.269 205 R C 0.917 177.222 176.300 0.008 0.000 1.076 205 R CA 0.150 56.244 56.100 -0.010 0.000 1.160 205 R CB 0.666 30.987 30.300 0.035 0.000 1.054 205 R HN 0.164 nan 8.270 nan 0.000 0.507 206 S N -1.290 114.419 115.700 0.015 0.000 2.559 206 S HA 0.007 4.476 4.470 -0.002 0.000 0.226 206 S C 0.220 174.834 174.600 0.023 0.000 1.000 206 S CA -0.499 57.708 58.200 0.012 0.000 0.948 206 S CB -0.048 63.154 63.200 0.003 0.000 0.870 206 S HN 0.693 nan 8.310 nan 0.000 0.497 207 D N 2.581 123.011 120.400 0.051 0.000 2.530 207 D HA 0.166 4.805 4.640 -0.002 0.000 0.282 207 D C 1.021 177.341 176.300 0.033 0.000 1.204 207 D CA -0.710 53.324 54.000 0.057 0.000 1.093 207 D CB 0.368 41.235 40.800 0.111 0.000 1.154 207 D HN 0.247 nan 8.370 nan 0.000 0.593 208 K N -1.383 119.000 120.400 -0.028 0.000 2.555 208 K HA -0.084 4.234 4.320 -0.002 0.000 0.193 208 K C 0.475 176.928 176.600 -0.244 0.000 1.032 208 K CA 0.815 57.005 56.287 -0.162 0.000 1.004 208 K CB -0.462 31.876 32.500 -0.270 0.000 0.804 208 K HN 0.294 nan 8.250 nan 0.000 0.496 209 Y N 1.008 121.348 120.300 0.065 0.000 2.571 209 Y HA 0.352 4.900 4.550 -0.003 0.000 0.275 209 Y C 0.812 176.800 175.900 0.145 0.000 1.179 209 Y CA -0.371 57.800 58.100 0.119 0.000 1.242 209 Y CB 1.220 39.781 38.460 0.168 0.000 1.126 209 Y HN 0.223 nan 8.280 nan 0.000 0.524 210 G N -2.212 106.687 108.800 0.165 0.000 2.684 210 G HA2 0.516 4.475 3.960 -0.002 0.000 0.290 210 G HA3 0.516 4.475 3.960 -0.002 0.000 0.290 210 G C 0.183 175.102 174.900 0.032 0.000 1.425 210 G CA -0.164 44.995 45.100 0.098 0.000 0.822 210 G HN 0.347 nan 8.290 nan 0.000 0.482 211 G N -0.054 108.751 108.800 0.008 0.000 3.692 211 G HA2 0.009 3.968 3.960 -0.002 0.000 0.265 211 G HA3 0.009 3.968 3.960 -0.002 0.000 0.265 211 G C 1.131 176.013 174.900 -0.031 0.000 1.733 211 G CA 0.828 45.920 45.100 -0.013 0.000 1.144 211 G HN 2.371 nan 8.290 nan 0.000 0.602 212 S N 1.181 116.855 115.700 -0.045 0.000 2.589 212 S HA 0.484 4.953 4.470 -0.002 0.000 0.265 212 S C 1.503 176.029 174.600 -0.122 0.000 1.342 212 S CA 0.459 58.610 58.200 -0.081 0.000 1.005 212 S CB 1.511 64.660 63.200 -0.085 0.000 0.909 212 S HN 1.541 nan 8.310 nan 0.000 0.555 213 L N 1.210 122.308 121.223 -0.208 0.000 2.046 213 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 213 L C 2.663 179.250 176.870 -0.471 0.000 1.077 213 L CA 2.353 56.989 54.840 -0.339 0.000 0.747 213 L CB -1.338 40.438 42.059 -0.471 0.000 0.896 213 L HN 1.043 nan 8.230 nan 0.000 0.432 214 E N -0.928 118.987 120.200 -0.476 0.000 2.058 214 E HA -0.266 4.082 4.350 -0.002 0.000 0.194 214 E C 1.813 178.383 176.600 -0.049 0.000 0.997 214 E CA 1.559 57.810 56.400 -0.248 0.000 0.801 214 E CB -0.025 29.633 29.700 -0.071 0.000 0.746 214 E HN 0.536 nan 8.360 nan 0.000 0.450 215 N N 0.578 119.244 118.700 -0.056 0.000 2.142 215 N HA -0.112 4.626 4.740 -0.002 0.000 0.186 215 N C 1.756 177.316 175.510 0.084 0.000 1.023 215 N CA 1.115 54.157 53.050 -0.014 0.000 0.852 215 N CB -0.326 38.148 38.487 -0.022 0.000 0.998 215 N HN 0.215 nan 8.380 nan 0.000 0.424 216 R N -0.143 120.404 120.500 0.078 0.000 2.193 216 R HA 0.037 4.376 4.340 -0.002 0.000 0.229 216 R C 1.451 177.875 176.300 0.206 0.000 1.110 216 R CA 0.819 57.016 56.100 0.162 0.000 0.988 216 R CB -0.381 29.968 30.300 0.083 0.000 0.871 216 R HN 0.283 nan 8.270 nan 0.000 0.458 217 C N -0.344 119.050 119.300 0.157 0.000 2.696 217 C HA 0.177 4.635 4.460 -0.002 0.000 0.264 217 C C 2.419 177.518 174.990 0.181 0.000 1.288 217 C CA -0.650 58.485 59.018 0.195 0.000 1.717 217 C CB -0.697 27.220 27.740 0.295 0.000 1.893 217 C HN 0.452 nan 8.230 nan 0.000 0.577 218 R N 0.778 121.388 120.500 0.183 0.000 2.096 218 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 218 R C 2.065 178.489 176.300 0.207 0.000 1.139 218 R CA 1.905 58.097 56.100 0.153 0.000 0.952 218 R CB -0.512 29.802 30.300 0.022 0.000 0.854 218 R HN 0.466 nan 8.270 nan 0.000 0.436 219 F N 1.021 121.012 119.950 0.069 0.000 2.046 219 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 219 F C 2.177 177.844 175.800 -0.223 0.000 1.123 219 F CA 1.599 59.479 58.000 -0.200 0.000 1.199 219 F CB -0.957 37.614 39.000 -0.714 0.000 0.972 219 F HN 0.133 nan 8.300 nan 0.000 0.474 220 A N 0.620 123.281 122.820 -0.265 0.000 1.883 220 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 220 A C 2.378 179.747 177.584 -0.358 0.000 1.186 220 A CA 2.027 53.826 52.037 -0.396 0.000 0.624 220 A CB -1.309 17.593 19.000 -0.162 0.000 0.822 220 A HN 0.511 nan 8.150 nan 0.000 0.444 221 L N -0.854 120.256 121.223 -0.190 0.000 2.141 221 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 221 L C 2.537 179.261 176.870 -0.244 0.000 1.094 221 L CA 1.400 56.118 54.840 -0.204 0.000 0.763 221 L CB -0.581 41.478 42.059 -0.000 0.000 0.908 221 L HN 0.485 nan 8.230 nan 0.000 0.437 222 E N 0.332 120.430 120.200 -0.170 0.000 2.106 222 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 222 E C 2.299 178.748 176.600 -0.251 0.000 0.984 222 E CA 1.018 57.340 56.400 -0.131 0.000 0.806 222 E CB -0.025 29.666 29.700 -0.014 0.000 0.750 222 E HN 0.502 nan 8.360 nan 0.000 0.458 223 I N 0.740 121.049 120.570 -0.435 0.000 2.202 223 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 223 I C 2.367 178.246 176.117 -0.396 0.000 1.091 223 I CA 0.769 61.768 61.300 -0.503 0.000 1.368 223 I CB -0.242 37.217 38.000 -0.902 0.000 1.058 223 I HN -0.019 nan 8.210 nan 0.000 0.410 224 V N 0.830 120.473 119.914 -0.452 0.000 2.287 224 V HA -0.330 3.788 4.120 -0.002 0.000 0.248 224 V C 2.490 178.315 176.094 -0.447 0.000 1.053 224 V CA 2.291 64.304 62.300 -0.478 0.000 1.027 224 V CB -0.722 30.704 31.823 -0.661 0.000 0.646 224 V HN 0.498 nan 8.190 nan 0.000 0.447 225 E N 0.211 120.139 120.200 -0.454 0.000 2.058 225 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 225 E C 2.238 178.785 176.600 -0.087 0.000 0.997 225 E CA 1.510 57.801 56.400 -0.182 0.000 0.801 225 E CB -0.291 29.404 29.700 -0.008 0.000 0.746 225 E HN 0.554 nan 8.360 nan 0.000 0.450 226 A N 0.412 123.168 122.820 -0.107 0.000 1.858 226 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 226 A C 2.442 179.990 177.584 -0.060 0.000 1.190 226 A CA 1.638 53.638 52.037 -0.062 0.000 0.617 226 A CB -0.812 18.153 19.000 -0.059 0.000 0.827 226 A HN 0.235 nan 8.150 nan 0.000 0.443 227 V N -0.093 119.764 119.914 -0.095 0.000 2.261 227 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 227 V C 3.089 179.140 176.094 -0.072 0.000 1.047 227 V CA 2.027 64.279 62.300 -0.080 0.000 1.015 227 V CB -1.345 30.414 31.823 -0.107 0.000 0.642 227 V HN 0.630 nan 8.190 nan 0.000 0.446 228 A N 0.541 123.311 122.820 -0.084 0.000 1.883 228 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 228 A C 2.059 179.638 177.584 -0.009 0.000 1.186 228 A CA 2.219 54.233 52.037 -0.039 0.000 0.624 228 A CB -0.758 18.235 19.000 -0.012 0.000 0.822 228 A HN 0.608 nan 8.150 nan 0.000 0.444 229 N N -0.381 118.317 118.700 -0.002 0.000 2.166 229 N HA -0.161 4.578 4.740 -0.002 0.000 0.186 229 N C 1.716 177.224 175.510 -0.003 0.000 1.019 229 N CA 1.622 54.677 53.050 0.009 0.000 0.856 229 N CB -0.347 38.149 38.487 0.015 0.000 0.993 229 N HN 0.705 nan 8.380 nan 0.000 0.426 230 E N 1.290 121.482 120.200 -0.013 0.000 2.072 230 E HA -0.069 4.279 4.350 -0.002 0.000 0.191 230 E C 1.726 178.316 176.600 -0.017 0.000 0.985 230 E CA 1.051 57.443 56.400 -0.013 0.000 0.801 230 E CB -0.061 29.629 29.700 -0.017 0.000 0.750 230 E HN 0.599 nan 8.360 nan 0.000 0.452 231 I N -4.424 116.130 120.570 -0.027 0.000 4.240 231 I HA 0.509 4.678 4.170 -0.002 0.000 0.331 231 I C 0.437 176.541 176.117 -0.021 0.000 1.381 231 I CA 0.116 61.399 61.300 -0.029 0.000 1.136 231 I CB 0.984 38.953 38.000 -0.052 0.000 1.137 231 I HN 0.113 nan 8.210 nan 0.000 0.411 232 G N 2.316 111.108 108.800 -0.014 0.000 3.355 232 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 232 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 232 G C 0.405 175.308 174.900 0.006 0.000 1.097 232 G CA -0.084 45.015 45.100 -0.002 0.000 0.881 232 G HN 0.502 nan 8.290 nan 0.000 0.550 233 S N 0.620 116.334 115.700 0.024 0.000 2.419 233 S HA -0.160 4.308 4.470 -0.002 0.000 0.235 233 S C 1.729 176.367 174.600 0.062 0.000 1.019 233 S CA 2.027 60.252 58.200 0.042 0.000 0.982 233 S CB -0.131 63.114 63.200 0.075 0.000 0.789 233 S HN 1.249 nan 8.310 nan 0.000 0.490 234 D N 0.873 121.310 120.400 0.061 0.000 2.363 234 D HA -0.051 4.587 4.640 -0.002 0.000 0.226 234 D C 1.375 177.792 176.300 0.196 0.000 1.020 234 D CA 0.289 54.348 54.000 0.098 0.000 0.892 234 D CB -0.404 40.411 40.800 0.025 0.000 0.900 234 D HN 0.475 nan 8.370 nan 0.000 0.531 235 R N -0.141 120.437 120.500 0.131 0.000 2.565 235 R HA 0.290 4.629 4.340 -0.002 0.000 0.347 235 R C -0.618 175.619 176.300 -0.104 0.000 1.010 235 R CA -0.179 55.983 56.100 0.103 0.000 1.126 235 R CB 1.625 31.929 30.300 0.007 0.000 1.331 235 R HN 0.019 nan 8.270 nan 0.000 0.552 236 V N 0.045 119.961 119.914 0.003 0.000 2.604 236 V HA 0.714 4.833 4.120 -0.002 0.000 0.305 236 V C 0.306 176.324 176.094 -0.127 0.000 1.043 236 V CA -0.834 61.414 62.300 -0.086 0.000 0.888 236 V CB 1.892 33.658 31.823 -0.094 0.000 0.995 236 V HN 0.292 nan 8.190 nan 0.000 0.429 237 G N 2.701 111.325 108.800 -0.294 0.000 2.680 237 G HA2 0.852 4.811 3.960 -0.002 0.000 0.290 237 G HA3 0.852 4.811 3.960 -0.002 0.000 0.290 237 G C -1.732 172.926 174.900 -0.404 0.000 1.355 237 G CA -0.627 44.006 45.100 -0.777 0.000 0.903 237 G HN 0.777 nan 8.290 nan 0.000 0.474 238 I N -0.669 119.719 120.570 -0.304 0.000 2.827 238 I HA 0.708 4.877 4.170 -0.002 0.000 0.298 238 I C -1.178 174.905 176.117 -0.057 0.000 1.235 238 I CA -1.163 60.049 61.300 -0.147 0.000 1.021 238 I CB 2.336 40.238 38.000 -0.163 0.000 1.259 238 I HN 0.545 nan 8.210 nan 0.000 0.427 239 R N 7.685 128.128 120.500 -0.095 0.000 2.534 239 R HA 0.732 5.071 4.340 -0.002 0.000 0.301 239 R C -1.431 174.770 176.300 -0.165 0.000 0.961 239 R CA -0.600 55.392 56.100 -0.180 0.000 0.871 239 R CB 1.567 31.626 30.300 -0.402 0.000 1.170 239 R HN 0.709 nan 8.270 nan 0.000 0.446 240 I N 0.051 120.530 120.570 -0.152 0.000 2.934 240 I HA 0.572 4.741 4.170 -0.002 0.000 0.306 240 I C -0.665 175.400 176.117 -0.087 0.000 1.110 240 I CA -0.831 60.413 61.300 -0.094 0.000 1.019 240 I CB 2.711 40.678 38.000 -0.054 0.000 1.227 240 I HN 0.625 nan 8.210 nan 0.000 0.434 241 S N 1.591 117.266 115.700 -0.041 0.000 2.359 241 S HA 0.467 4.936 4.470 -0.002 0.000 0.148 241 S C -2.357 172.264 174.600 0.036 0.000 1.610 241 S CA -0.983 57.238 58.200 0.035 0.000 1.274 241 S CB 0.543 63.784 63.200 0.069 0.000 1.380 241 S HN 0.593 nan 8.310 nan 0.000 0.380 242 P HA -0.109 nan 4.420 nan 0.000 0.217 242 P C 0.580 177.675 177.300 -0.343 0.000 1.151 242 P CA 1.371 64.277 63.100 -0.324 0.000 0.849 242 P CB -0.149 31.155 31.700 -0.659 0.000 0.787 243 F N -1.690 118.343 119.950 0.138 0.000 2.776 243 F HA 0.289 4.815 4.527 -0.002 0.000 0.300 243 F C 1.455 177.368 175.800 0.188 0.000 1.116 243 F CA -0.416 57.676 58.000 0.154 0.000 1.375 243 F CB -0.583 38.476 39.000 0.098 0.000 1.109 243 F HN -0.204 nan 8.300 nan 0.000 0.585 244 A N -0.183 122.839 122.820 0.336 0.000 2.371 244 A HA 0.255 4.573 4.320 -0.002 0.000 0.257 244 A C 0.251 178.104 177.584 0.448 0.000 1.089 244 A CA -0.201 52.029 52.037 0.322 0.000 0.794 244 A CB -0.054 19.138 19.000 0.320 0.000 1.029 244 A HN 0.553 nan 8.150 nan 0.000 0.488 245 H N 0.472 119.639 119.070 0.162 0.000 2.592 245 H HA 0.096 4.651 4.556 -0.002 0.000 0.279 245 H C -0.841 174.547 175.328 0.100 0.000 1.089 245 H CA -0.400 55.712 56.048 0.106 0.000 1.150 245 H CB 0.205 30.013 29.762 0.078 0.000 1.575 245 H HN 0.739 nan 8.280 nan 0.000 0.547 246 Y N 2.797 123.173 120.300 0.126 0.000 2.811 246 Y HA -0.196 4.353 4.550 -0.002 0.000 0.334 246 Y C 0.736 176.611 175.900 -0.042 0.000 1.247 246 Y CA 0.180 58.299 58.100 0.033 0.000 1.526 246 Y CB 0.025 38.489 38.460 0.007 0.000 1.284 246 Y HN 0.339 nan 8.280 nan 0.000 0.586 247 N N 4.163 122.564 118.700 -0.497 0.000 2.738 247 N HA -0.258 4.481 4.740 -0.002 0.000 0.249 247 N C -0.447 174.913 175.510 -0.251 0.000 1.047 247 N CA 1.285 54.080 53.050 -0.425 0.000 0.707 247 N CB -1.134 37.097 38.487 -0.426 0.000 0.937 247 N HN 0.905 nan 8.380 nan 0.000 0.545 248 E N -2.675 117.418 120.200 -0.178 0.000 2.328 248 E HA -0.259 4.090 4.350 -0.002 0.000 0.233 248 E C -0.071 176.456 176.600 -0.121 0.000 1.219 248 E CA 0.879 57.203 56.400 -0.126 0.000 0.717 248 E CB -1.249 28.366 29.700 -0.141 0.000 1.210 248 E HN 0.603 nan 8.360 nan 0.000 0.381 249 A N 0.948 123.713 122.820 -0.092 0.000 3.064 249 A HA 0.579 4.897 4.320 -0.002 0.000 0.339 249 A C 0.545 178.064 177.584 -0.109 0.000 1.078 249 A CA 0.129 52.113 52.037 -0.087 0.000 0.869 249 A CB 0.720 19.689 19.000 -0.051 0.000 1.067 249 A HN 0.290 nan 8.150 nan 0.000 0.480 250 G N -0.285 108.362 108.800 -0.255 0.000 2.511 250 G HA2 0.549 4.508 3.960 -0.002 0.000 0.316 250 G HA3 0.549 4.508 3.960 -0.002 0.000 0.316 250 G C -1.075 173.692 174.900 -0.223 0.000 1.210 250 G CA -0.294 44.535 45.100 -0.451 0.000 0.969 250 G HN 0.393 nan 8.290 nan 0.000 0.492 251 D N -1.571 118.733 120.400 -0.161 0.000 2.819 251 D HA 0.225 4.864 4.640 -0.002 0.000 0.232 251 D C 1.375 177.655 176.300 -0.034 0.000 1.160 251 D CA -0.152 53.803 54.000 -0.076 0.000 0.858 251 D CB 2.045 42.814 40.800 -0.053 0.000 1.610 251 D HN 0.371 nan 8.370 nan 0.000 0.481 252 T N 0.406 114.946 114.554 -0.024 0.000 3.007 252 T HA -0.064 4.285 4.350 -0.002 0.000 0.270 252 T C 0.824 175.543 174.700 0.031 0.000 1.107 252 T CA 0.584 62.688 62.100 0.006 0.000 1.118 252 T CB 0.084 68.951 68.868 -0.002 0.000 0.889 252 T HN 0.284 nan 8.240 nan 0.000 0.506 253 N N 1.227 119.939 118.700 0.019 0.000 2.733 253 N HA 0.296 5.034 4.740 -0.002 0.000 0.271 253 N C -2.574 172.943 175.510 0.011 0.000 1.720 253 N CA -1.697 51.374 53.050 0.035 0.000 0.803 253 N CB 1.584 40.085 38.487 0.023 0.000 1.208 253 N HN 0.062 nan 8.380 nan 0.000 0.498 254 P HA -0.113 nan 4.420 nan 0.000 0.216 254 P C 1.224 178.362 177.300 -0.269 0.000 1.154 254 P CA 1.601 64.586 63.100 -0.193 0.000 0.865 254 P CB 0.371 31.990 31.700 -0.134 0.000 0.789 255 T N -0.797 113.782 114.554 0.042 0.000 2.746 255 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 255 T C 1.907 176.660 174.700 0.088 0.000 1.039 255 T CA 1.672 63.870 62.100 0.162 0.000 1.142 255 T CB -0.942 68.089 68.868 0.271 0.000 0.866 255 T HN 0.070 nan 8.240 nan 0.000 0.444 256 A N 1.145 124.007 122.820 0.070 0.000 1.930 256 A HA 0.055 4.373 4.320 -0.002 0.000 0.217 256 A C 2.223 179.857 177.584 0.084 0.000 1.175 256 A CA 1.061 53.146 52.037 0.079 0.000 0.627 256 A CB -0.711 18.324 19.000 0.057 0.000 0.815 256 A HN 0.402 nan 8.150 nan 0.000 0.443 257 L N 0.239 121.476 121.223 0.023 0.000 2.017 257 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 257 L C 2.359 179.261 176.870 0.053 0.000 1.073 257 L CA 2.532 57.388 54.840 0.027 0.000 0.745 257 L CB -1.170 40.862 42.059 -0.045 0.000 0.894 257 L HN 0.275 nan 8.230 nan 0.000 0.432 258 G N -0.470 108.310 108.800 -0.034 0.000 2.421 258 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.216 258 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.216 258 G C 1.588 176.542 174.900 0.089 0.000 1.171 258 G CA 0.948 46.047 45.100 -0.001 0.000 0.775 258 G HN 0.423 nan 8.290 nan 0.000 0.543 259 L N -0.569 120.721 121.223 0.112 0.000 2.046 259 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 259 L C 2.500 179.442 176.870 0.120 0.000 1.077 259 L CA 1.774 56.687 54.840 0.121 0.000 0.747 259 L CB -0.765 41.367 42.059 0.121 0.000 0.896 259 L HN 0.339 nan 8.230 nan 0.000 0.432 260 Y N -1.098 119.230 120.300 0.046 0.000 2.181 260 Y HA -0.274 4.275 4.550 -0.002 0.000 0.288 260 Y C 2.393 178.328 175.900 0.058 0.000 1.146 260 Y CA 1.981 60.109 58.100 0.047 0.000 1.164 260 Y CB -0.082 38.398 38.460 0.034 0.000 0.982 260 Y HN 0.154 nan 8.280 nan 0.000 0.515 261 M N -0.301 119.356 119.600 0.095 0.000 2.099 261 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 261 M C 2.430 178.729 176.300 -0.001 0.000 1.067 261 M CA 1.914 57.233 55.300 0.032 0.000 1.124 261 M CB -1.553 31.084 32.600 0.063 0.000 1.353 261 M HN 0.375 nan 8.290 nan 0.000 0.410 262 V N -1.666 118.274 119.914 0.043 0.000 2.407 262 V HA -0.203 3.915 4.120 -0.002 0.000 0.248 262 V C 1.884 178.079 176.094 0.169 0.000 1.055 262 V CA 1.737 64.105 62.300 0.112 0.000 1.049 262 V CB -1.195 30.734 31.823 0.178 0.000 0.662 262 V HN 0.443 nan 8.190 nan 0.000 0.455 263 E N 1.155 121.383 120.200 0.046 0.000 2.077 263 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 263 E C 2.433 178.999 176.600 -0.056 0.000 0.989 263 E CA 1.673 58.069 56.400 -0.006 0.000 0.800 263 E CB -0.279 29.380 29.700 -0.069 0.000 0.746 263 E HN 0.679 nan 8.360 nan 0.000 0.452 264 S N 0.950 116.551 115.700 -0.165 0.000 2.423 264 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 264 S C 1.967 176.629 174.600 0.103 0.000 1.014 264 S CA 0.649 58.772 58.200 -0.129 0.000 0.965 264 S CB -0.070 62.977 63.200 -0.255 0.000 0.785 264 S HN 0.183 nan 8.310 nan 0.000 0.495 265 L N 1.563 122.889 121.223 0.172 0.000 2.217 265 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 265 L C 2.066 179.146 176.870 0.350 0.000 1.107 265 L CA 0.440 55.484 54.840 0.339 0.000 0.783 265 L CB -0.579 41.632 42.059 0.253 0.000 0.919 265 L HN 0.235 nan 8.230 nan 0.000 0.442 266 N N 1.372 120.203 118.700 0.217 0.000 2.094 266 N HA -0.233 4.505 4.740 -0.002 0.000 0.191 266 N C 1.737 177.241 175.510 -0.010 0.000 1.023 266 N CA 1.721 54.815 53.050 0.074 0.000 0.857 266 N CB -0.255 38.226 38.487 -0.009 0.000 1.013 266 N HN 0.522 nan 8.380 nan 0.000 0.426 267 K N -0.045 120.286 120.400 -0.114 0.000 2.281 267 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 267 K C 1.169 177.581 176.600 -0.314 0.000 1.046 267 K CA 1.232 57.357 56.287 -0.271 0.000 0.938 267 K CB -0.436 31.802 32.500 -0.435 0.000 0.737 267 K HN 0.283 nan 8.250 nan 0.000 0.458 268 Y N 1.147 121.452 120.300 0.008 0.000 2.544 268 Y HA 0.010 4.559 4.550 -0.002 0.000 0.286 268 Y C 0.020 175.929 175.900 0.016 0.000 1.141 268 Y CA 0.382 58.487 58.100 0.008 0.000 1.299 268 Y CB 0.005 38.468 38.460 0.006 0.000 1.030 268 Y HN 0.183 nan 8.280 nan 0.000 0.543 269 D N 0.760 121.239 120.400 0.132 0.000 2.697 269 D HA -0.198 4.441 4.640 -0.002 0.000 0.238 269 D C -0.537 175.836 176.300 0.122 0.000 1.152 269 D CA 0.319 54.372 54.000 0.088 0.000 0.666 269 D CB -1.108 39.718 40.800 0.043 0.000 1.037 269 D HN 0.239 nan 8.370 nan 0.000 0.423 270 L N -0.458 120.869 121.223 0.172 0.000 2.476 270 L HA 0.445 4.784 4.340 -0.002 0.000 0.255 270 L C 2.167 179.140 176.870 0.172 0.000 1.218 270 L CA -0.117 54.812 54.840 0.148 0.000 0.819 270 L CB 0.202 42.340 42.059 0.132 0.000 1.119 270 L HN 0.155 nan 8.230 nan 0.000 0.485 271 A N 0.875 123.790 122.820 0.159 0.000 1.968 271 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 271 A C 0.237 178.019 177.584 0.330 0.000 1.169 271 A CA 1.438 53.635 52.037 0.267 0.000 0.638 271 A CB -0.237 19.018 19.000 0.425 0.000 0.812 271 A HN 0.757 nan 8.150 nan 0.000 0.446 272 Y N -4.972 115.457 120.300 0.214 0.000 2.810 272 Y HA 0.511 5.060 4.550 -0.002 0.000 0.355 272 Y C -1.232 174.720 175.900 0.087 0.000 1.211 272 Y CA -1.986 56.223 58.100 0.182 0.000 1.112 272 Y CB 0.029 38.513 38.460 0.040 0.000 1.383 272 Y HN 0.227 nan 8.280 nan 0.000 0.458 273 C N 2.907 122.388 119.300 0.301 0.000 2.397 273 C HA 0.651 5.109 4.460 -0.002 0.000 0.325 273 C C -1.488 173.477 174.990 -0.041 0.000 1.201 273 C CA -0.143 58.835 59.018 -0.067 0.000 1.377 273 C CB 0.042 27.352 27.740 -0.717 0.000 2.038 273 C HN 0.995 nan 8.230 nan 0.000 0.457 274 H N 4.457 123.473 119.070 -0.091 0.000 2.511 274 H HA 0.732 5.287 4.556 -0.002 0.000 0.328 274 H C -1.227 173.923 175.328 -0.298 0.000 1.044 274 H CA -0.281 55.621 56.048 -0.244 0.000 1.212 274 H CB 1.448 31.169 29.762 -0.069 0.000 1.428 274 H HN 0.547 nan 8.280 nan 0.000 0.483 275 V N 6.159 126.022 119.914 -0.086 0.000 2.588 275 V HA 0.239 4.358 4.120 -0.002 0.000 0.304 275 V C -0.089 176.030 176.094 0.042 0.000 1.042 275 V CA -0.965 61.289 62.300 -0.078 0.000 0.877 275 V CB 2.001 33.761 31.823 -0.105 0.000 0.996 275 V HN 0.530 nan 8.190 nan 0.000 0.425 276 V N 3.871 123.819 119.914 0.056 0.000 2.530 276 V HA 0.265 4.384 4.120 -0.002 0.000 0.282 276 V C 0.544 176.756 176.094 0.197 0.000 1.048 276 V CA -0.596 61.776 62.300 0.119 0.000 0.997 276 V CB 1.143 33.040 31.823 0.124 0.000 0.987 276 V HN 0.822 nan 8.190 nan 0.000 0.477 277 E N 6.019 126.329 120.200 0.184 0.000 2.415 277 E HA 0.171 4.520 4.350 -0.002 0.000 0.262 277 E C -2.119 174.552 176.600 0.119 0.000 1.038 277 E CA -1.260 55.232 56.400 0.153 0.000 0.921 277 E CB 0.374 30.147 29.700 0.123 0.000 0.950 277 E HN 0.492 nan 8.360 nan 0.000 0.438 278 P HA 0.200 nan 4.420 nan 0.000 0.274 278 P C -0.201 177.090 177.300 -0.015 0.000 1.231 278 P CA -0.021 63.082 63.100 0.004 0.000 0.790 278 P CB 0.637 32.189 31.700 -0.246 0.000 0.951 292 S N 2.581 118.028 115.700 -0.421 0.000 2.579 292 S HA 0.494 4.963 4.470 -0.002 0.000 0.272 292 S C -0.190 174.393 174.600 -0.028 0.000 1.141 292 S CA -0.643 57.436 58.200 -0.202 0.000 0.843 292 S CB 1.188 64.349 63.200 -0.066 0.000 1.122 292 S HN 0.540 nan 8.310 nan 0.000 0.468 293 L N 2.974 124.246 121.223 0.082 0.000 2.585 293 L HA 0.158 4.497 4.340 -0.002 0.000 0.226 293 L C 1.891 178.852 176.870 0.152 0.000 1.113 293 L CA 0.172 55.167 54.840 0.259 0.000 0.876 293 L CB -0.281 42.002 42.059 0.373 0.000 1.072 293 L HN 0.550 nan 8.230 nan 0.000 0.468 294 V N 1.114 121.068 119.914 0.068 0.000 2.252 294 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 294 V C -0.040 176.037 176.094 -0.028 0.000 1.056 294 V CA 2.183 64.481 62.300 -0.003 0.000 1.022 294 V CB -1.611 30.215 31.823 0.004 0.000 0.641 294 V HN 0.344 nan 8.190 nan 0.000 0.445 295 P HA -0.166 nan 4.420 nan 0.000 0.215 295 P C 1.965 179.276 177.300 0.018 0.000 1.153 295 P CA 1.679 64.799 63.100 0.033 0.000 0.853 295 P CB -0.129 31.619 31.700 0.080 0.000 0.788 296 M N -1.826 117.805 119.600 0.052 0.000 2.117 296 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 296 M C 2.395 178.600 176.300 -0.158 0.000 1.065 296 M CA 1.528 56.866 55.300 0.064 0.000 1.114 296 M CB -0.535 32.209 32.600 0.241 0.000 1.361 296 M HN -0.196 nan 8.290 nan 0.000 0.408 297 R N 1.340 121.513 120.500 -0.545 0.000 2.091 297 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 297 R C 1.797 177.894 176.300 -0.338 0.000 1.136 297 R CA 1.771 57.287 56.100 -0.973 0.000 0.959 297 R CB -0.327 29.422 30.300 -0.919 0.000 0.856 297 R HN 0.408 nan 8.270 nan 0.000 0.437 298 K N -0.432 119.858 120.400 -0.184 0.000 2.057 298 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 298 K C 2.012 178.590 176.600 -0.038 0.000 1.050 298 K CA 1.421 57.656 56.287 -0.086 0.000 0.935 298 K CB -0.132 32.336 32.500 -0.053 0.000 0.715 298 K HN 0.165 nan 8.250 nan 0.000 0.439 299 A N 0.446 123.265 122.820 -0.001 0.000 2.119 299 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 299 A C 0.572 178.210 177.584 0.090 0.000 1.153 299 A CA 0.400 52.461 52.037 0.039 0.000 0.692 299 A CB -0.340 18.697 19.000 0.061 0.000 0.799 299 A HN 0.356 nan 8.150 nan 0.000 0.458 300 Y N 0.862 121.142 120.300 -0.034 0.000 2.404 300 Y HA 0.260 4.808 4.550 -0.002 0.000 0.344 300 Y C 0.744 176.655 175.900 0.019 0.000 0.995 300 Y CA -0.930 57.184 58.100 0.024 0.000 1.201 300 Y CB 0.796 39.323 38.460 0.112 0.000 1.151 300 Y HN -0.025 nan 8.280 nan 0.000 0.517 301 K N 4.019 124.094 120.400 -0.542 0.000 2.486 301 K HA 0.136 4.455 4.320 -0.002 0.000 0.194 301 K C 0.767 177.078 176.600 -0.481 0.000 1.033 301 K CA 0.519 56.562 56.287 -0.406 0.000 1.004 301 K CB -0.015 32.332 32.500 -0.255 0.000 0.798 301 K HN 0.841 nan 8.250 nan 0.000 0.495 302 G N 0.078 108.293 108.800 -0.976 0.000 2.736 302 G HA2 0.195 4.154 3.960 -0.002 0.000 0.229 302 G HA3 0.195 4.154 3.960 -0.002 0.000 0.229 302 G C -0.702 174.240 174.900 0.071 0.000 1.380 302 G CA -0.412 44.455 45.100 -0.389 0.000 1.040 302 G HN -0.017 nan 8.290 nan 0.000 0.568 303 T N 0.611 115.347 114.554 0.303 0.000 2.851 303 T HA 0.336 4.685 4.350 -0.002 0.000 0.298 303 T C -1.214 173.788 174.700 0.504 0.000 0.977 303 T CA 0.471 62.771 62.100 0.333 0.000 1.126 303 T CB 0.427 69.445 68.868 0.248 0.000 0.916 303 T HN 0.221 nan 8.240 nan 0.000 0.529 304 F N 4.346 124.404 119.950 0.181 0.000 2.449 304 F HA 0.591 5.117 4.527 -0.002 0.000 0.342 304 F C -0.647 175.121 175.800 -0.053 0.000 1.127 304 F CA -1.354 56.716 58.000 0.117 0.000 0.975 304 F CB 0.695 39.781 39.000 0.143 0.000 1.146 304 F HN 0.398 nan 8.300 nan 0.000 0.444 305 I N 7.109 127.365 120.570 -0.524 0.000 2.404 305 I HA 0.489 4.658 4.170 -0.002 0.000 0.293 305 I C -0.670 175.036 176.117 -0.684 0.000 0.992 305 I CA -1.156 59.768 61.300 -0.628 0.000 1.149 305 I CB 1.674 39.097 38.000 -0.960 0.000 1.315 305 I HN 0.377 nan 8.210 nan 0.000 0.446 306 V N 2.713 122.335 119.914 -0.486 0.000 2.881 306 V HA 1.045 5.164 4.120 -0.002 0.000 0.316 306 V C -0.229 175.674 176.094 -0.317 0.000 1.070 306 V CA -0.503 61.621 62.300 -0.293 0.000 0.976 306 V CB 1.667 33.429 31.823 -0.102 0.000 1.038 306 V HN 0.918 nan 8.190 nan 0.000 0.446 307 A N 0.631 123.426 122.820 -0.043 0.000 2.608 307 A HA 0.969 5.288 4.320 -0.002 0.000 0.292 307 A C -0.062 177.636 177.584 0.190 0.000 1.066 307 A CA -0.275 51.768 52.037 0.009 0.000 0.676 307 A CB 1.242 20.330 19.000 0.147 0.000 1.277 307 A HN 2.834 nan 8.150 nan 0.000 0.413 308 G N -0.463 108.457 108.800 0.200 0.000 3.152 308 G HA2 0.554 4.513 3.960 -0.002 0.000 0.666 308 G HA3 0.554 4.513 3.960 -0.002 0.000 0.666 308 G C 1.187 176.157 174.900 0.116 0.000 1.205 308 G CA 0.892 46.084 45.100 0.153 0.000 1.178 308 G HN 2.873 nan 8.290 nan 0.000 0.510 309 G N 0.028 108.878 108.800 0.084 0.000 2.148 309 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.254 309 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.254 309 G C 0.514 175.412 174.900 -0.004 0.000 0.981 309 G CA 0.994 46.110 45.100 0.026 0.000 0.670 309 G HN 1.569 nan 8.290 nan 0.000 0.528 310 Y N 1.617 121.914 120.300 -0.006 0.000 2.304 310 Y HA 0.477 5.026 4.550 -0.002 0.000 0.327 310 Y C 1.025 177.102 175.900 0.296 0.000 1.209 310 Y CA 0.163 58.279 58.100 0.027 0.000 1.299 310 Y CB 0.968 39.272 38.460 -0.260 0.000 1.249 310 Y HN 0.449 nan 8.280 nan 0.000 0.519 311 D N -0.506 120.149 120.400 0.424 0.000 2.758 311 D HA 0.311 4.950 4.640 -0.002 0.000 0.262 311 D C 0.851 177.226 176.300 0.125 0.000 1.113 311 D CA -0.890 53.315 54.000 0.342 0.000 1.114 311 D CB 0.494 41.389 40.800 0.159 0.000 1.363 311 D HN 0.337 nan 8.370 nan 0.000 0.617 312 R N -0.314 120.027 120.500 -0.266 0.000 2.066 312 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 312 R C 1.894 178.003 176.300 -0.319 0.000 1.131 312 R CA 1.668 57.294 56.100 -0.789 0.000 0.955 312 R CB -0.163 29.689 30.300 -0.747 0.000 0.851 312 R HN 0.665 nan 8.270 nan 0.000 0.432 313 E N 0.219 120.334 120.200 -0.142 0.000 2.038 313 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 313 E C 1.281 177.874 176.600 -0.011 0.000 1.000 313 E CA 1.913 58.273 56.400 -0.068 0.000 0.803 313 E CB -0.054 29.622 29.700 -0.038 0.000 0.750 313 E HN 0.340 nan 8.360 nan 0.000 0.448 314 D N -0.260 120.162 120.400 0.037 0.000 2.149 314 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 314 D C 1.757 178.227 176.300 0.283 0.000 0.990 314 D CA 1.232 55.294 54.000 0.102 0.000 0.839 314 D CB -0.685 40.110 40.800 -0.009 0.000 0.948 314 D HN 0.392 nan 8.370 nan 0.000 0.460 315 G N 1.180 110.146 108.800 0.278 0.000 2.453 315 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.215 315 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.215 315 G C 1.608 176.551 174.900 0.071 0.000 1.201 315 G CA 0.581 45.791 45.100 0.184 0.000 0.784 315 G HN 0.178 nan 8.290 nan 0.000 0.545 316 N N 0.494 119.198 118.700 0.006 0.000 2.061 316 N HA -0.147 4.591 4.740 -0.002 0.000 0.193 316 N C 2.202 177.725 175.510 0.023 0.000 1.030 316 N CA 1.270 54.317 53.050 -0.005 0.000 0.856 316 N CB -0.420 38.044 38.487 -0.039 0.000 1.023 316 N HN 0.351 nan 8.380 nan 0.000 0.424 317 R N 0.874 121.396 120.500 0.036 0.000 2.094 317 R HA -0.132 4.207 4.340 -0.002 0.000 0.239 317 R C 2.177 178.516 176.300 0.065 0.000 1.137 317 R CA 1.752 57.878 56.100 0.042 0.000 0.943 317 R CB -0.333 29.990 30.300 0.039 0.000 0.850 317 R HN 0.220 nan 8.270 nan 0.000 0.433 318 A N 0.958 123.848 122.820 0.117 0.000 1.892 318 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 318 A C 2.237 179.864 177.584 0.071 0.000 1.188 318 A CA 1.583 53.700 52.037 0.133 0.000 0.631 318 A CB -0.633 18.502 19.000 0.225 0.000 0.822 318 A HN 0.363 nan 8.150 nan 0.000 0.447 319 L N -0.585 120.665 121.223 0.045 0.000 1.994 319 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 319 L C 2.494 179.381 176.870 0.028 0.000 1.071 319 L CA 0.912 55.770 54.840 0.029 0.000 0.745 319 L CB -0.526 41.544 42.059 0.019 0.000 0.892 319 L HN 0.294 nan 8.230 nan 0.000 0.431 320 I N 0.356 120.941 120.570 0.025 0.000 2.194 320 I HA -0.283 3.885 4.170 -0.002 0.000 0.246 320 I C 2.035 178.163 176.117 0.018 0.000 1.093 320 I CA 1.706 63.017 61.300 0.018 0.000 1.355 320 I CB -0.912 37.096 38.000 0.014 0.000 1.046 320 I HN 0.400 nan 8.210 nan 0.000 0.413 321 E N 0.164 120.379 120.200 0.025 0.000 2.463 321 E HA -0.115 4.233 4.350 -0.002 0.000 0.191 321 E C 0.151 176.762 176.600 0.020 0.000 1.083 321 E CA 0.135 56.547 56.400 0.021 0.000 0.872 321 E CB -0.157 29.558 29.700 0.025 0.000 0.966 321 E HN 0.307 nan 8.360 nan 0.000 0.491 322 D N 0.399 120.812 120.400 0.022 0.000 2.945 322 D HA -0.225 4.414 4.640 -0.002 0.000 0.225 322 D C 0.602 176.912 176.300 0.017 0.000 1.158 322 D CA 0.746 54.755 54.000 0.016 0.000 0.805 322 D CB -0.705 40.095 40.800 0.001 0.000 1.098 322 D HN 0.200 nan 8.370 nan 0.000 0.426 323 R N -0.542 119.986 120.500 0.046 0.000 2.275 323 R HA 0.488 4.826 4.340 -0.002 0.000 0.199 323 R C 0.772 177.168 176.300 0.160 0.000 0.989 323 R CA 1.125 57.270 56.100 0.074 0.000 1.016 323 R CB 0.543 30.910 30.300 0.112 0.000 0.918 323 R HN 0.248 nan 8.270 nan 0.000 0.473 324 A N -0.630 122.280 122.820 0.150 0.000 2.567 324 A HA 0.248 4.567 4.320 -0.002 0.000 0.291 324 A C -1.126 176.525 177.584 0.111 0.000 1.048 324 A CA -0.865 51.313 52.037 0.235 0.000 0.661 324 A CB 0.905 19.994 19.000 0.148 0.000 1.288 324 A HN 0.001 nan 8.150 nan 0.000 0.424 325 D N -0.391 120.071 120.400 0.103 0.000 2.388 325 D HA 0.280 4.918 4.640 -0.002 0.000 0.208 325 D C -0.008 176.275 176.300 -0.028 0.000 1.035 325 D CA 1.002 55.028 54.000 0.043 0.000 0.875 325 D CB 0.569 41.410 40.800 0.068 0.000 0.984 325 D HN 0.391 nan 8.370 nan 0.000 0.508 326 L N 0.462 121.628 121.223 -0.095 0.000 2.434 326 L HA 0.453 4.792 4.340 -0.002 0.000 0.260 326 L C -1.095 175.617 176.870 -0.262 0.000 0.983 326 L CA -0.917 53.818 54.840 -0.174 0.000 0.820 326 L CB 3.337 45.237 42.059 -0.265 0.000 1.361 326 L HN -0.374 nan 8.230 nan 0.000 0.410 327 V N 1.325 121.093 119.914 -0.243 0.000 2.483 327 V HA 0.699 4.817 4.120 -0.002 0.000 0.297 327 V C -0.032 175.867 176.094 -0.324 0.000 1.027 327 V CA -0.615 61.438 62.300 -0.412 0.000 0.855 327 V CB 1.612 33.164 31.823 -0.452 0.000 0.995 327 V HN 0.815 nan 8.190 nan 0.000 0.424 328 A N 4.548 127.105 122.820 -0.439 0.000 2.310 328 A HA 0.844 5.162 4.320 -0.002 0.000 0.299 328 A C -1.265 176.169 177.584 -0.249 0.000 1.147 328 A CA -0.277 51.635 52.037 -0.208 0.000 0.818 328 A CB 0.482 19.370 19.000 -0.188 0.000 1.096 328 A HN 0.750 nan 8.150 nan 0.000 0.495 329 Y N 0.826 121.208 120.300 0.136 0.000 2.376 329 Y HA 0.515 5.064 4.550 -0.002 0.000 0.340 329 Y C 1.193 177.189 175.900 0.160 0.000 0.965 329 Y CA 0.248 58.453 58.100 0.173 0.000 1.078 329 Y CB 2.547 41.131 38.460 0.206 0.000 1.193 329 Y HN 0.788 nan 8.280 nan 0.000 0.452 330 G N 2.007 110.915 108.800 0.180 0.000 2.571 330 G HA2 0.018 3.977 3.960 -0.002 0.000 0.225 330 G HA3 0.018 3.977 3.960 -0.002 0.000 0.225 330 G C 1.244 176.095 174.900 -0.083 0.000 1.731 330 G CA -0.178 44.935 45.100 0.021 0.000 0.858 330 G HN 0.604 nan 8.290 nan 0.000 0.611 331 R N 0.047 120.400 120.500 -0.245 0.000 2.096 331 R HA -0.015 4.324 4.340 -0.002 0.000 0.240 331 R C 2.631 178.750 176.300 -0.302 0.000 1.139 331 R CA 1.291 57.070 56.100 -0.535 0.000 0.952 331 R CB -0.617 29.130 30.300 -0.922 0.000 0.854 331 R HN 0.277 nan 8.270 nan 0.000 0.436 332 L N -0.820 120.382 121.223 -0.035 0.000 2.201 332 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 332 L C 2.021 178.815 176.870 -0.128 0.000 1.105 332 L CA 0.691 55.544 54.840 0.023 0.000 0.775 332 L CB -0.242 41.850 42.059 0.054 0.000 0.913 332 L HN 0.120 nan 8.230 nan 0.000 0.440 333 F N 0.084 119.928 119.950 -0.177 0.000 2.456 333 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 333 F C 2.184 177.814 175.800 -0.282 0.000 1.104 333 F CA 0.659 58.518 58.000 -0.234 0.000 1.435 333 F CB -0.116 38.797 39.000 -0.145 0.000 1.078 333 F HN -0.080 nan 8.300 nan 0.000 0.546 334 I N -0.578 119.944 120.570 -0.081 0.000 2.142 334 I HA -0.317 3.851 4.170 -0.002 0.000 0.240 334 I C 2.316 178.141 176.117 -0.486 0.000 1.078 334 I CA 1.884 63.074 61.300 -0.184 0.000 1.343 334 I CB -0.537 37.306 38.000 -0.262 0.000 1.046 334 I HN 0.122 nan 8.210 nan 0.000 0.405 335 S N -0.550 114.751 115.700 -0.665 0.000 2.593 335 S HA 0.115 4.583 4.470 -0.002 0.000 0.217 335 S C 0.525 174.770 174.600 -0.592 0.000 0.966 335 S CA -0.176 57.268 58.200 -1.259 0.000 0.914 335 S CB -0.201 62.548 63.200 -0.751 0.000 0.776 335 S HN 0.342 nan 8.310 nan 0.000 0.523 336 N N 2.164 120.621 118.700 -0.405 0.000 2.664 336 N HA 0.276 5.015 4.740 -0.002 0.000 0.257 336 N C -2.707 172.565 175.510 -0.397 0.000 1.108 336 N CA -1.274 51.548 53.050 -0.381 0.000 0.822 336 N CB 2.055 40.288 38.487 -0.424 0.000 1.199 336 N HN 0.058 nan 8.380 nan 0.000 0.529 337 P HA -0.142 nan 4.420 nan 0.000 0.216 337 P C 0.244 177.341 177.300 -0.337 0.000 1.153 337 P CA 1.501 64.302 63.100 -0.498 0.000 0.858 337 P CB 0.141 31.160 31.700 -1.134 0.000 0.789 338 D N -0.982 119.158 120.400 -0.433 0.000 2.889 338 D HA 0.027 4.666 4.640 -0.002 0.000 0.243 338 D C 1.441 177.488 176.300 -0.423 0.000 1.270 338 D CA -0.386 53.477 54.000 -0.229 0.000 0.838 338 D CB -1.072 39.725 40.800 -0.005 0.000 1.040 338 D HN 0.090 nan 8.370 nan 0.000 0.480 339 L N -0.030 120.764 121.223 -0.716 0.000 2.013 339 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 339 L C -0.655 175.587 176.870 -1.047 0.000 1.073 339 L CA 1.945 56.110 54.840 -1.125 0.000 0.753 339 L CB -0.934 40.035 42.059 -1.817 0.000 0.890 339 L HN 0.109 nan 8.230 nan 0.000 0.432 340 P HA -0.192 nan 4.420 nan 0.000 0.215 340 P C 1.342 178.445 177.300 -0.328 0.000 1.157 340 P CA 1.283 64.093 63.100 -0.483 0.000 0.868 340 P CB 0.041 31.459 31.700 -0.471 0.000 0.788 341 K N 0.225 120.460 120.400 -0.274 0.000 2.032 341 K HA -0.120 4.198 4.320 -0.002 0.000 0.209 341 K C 2.098 178.611 176.600 -0.146 0.000 1.048 341 K CA 1.589 57.779 56.287 -0.162 0.000 0.927 341 K CB -0.582 31.858 32.500 -0.100 0.000 0.712 341 K HN -0.065 nan 8.250 nan 0.000 0.441 342 R N -0.963 119.398 120.500 -0.230 0.000 2.120 342 R HA -0.091 4.247 4.340 -0.002 0.000 0.234 342 R C 2.093 178.372 176.300 -0.035 0.000 1.123 342 R CA 1.197 57.193 56.100 -0.173 0.000 0.975 342 R CB -0.320 29.815 30.300 -0.275 0.000 0.866 342 R HN 0.163 nan 8.270 nan 0.000 0.446 343 F N 1.095 120.919 119.950 -0.210 0.000 2.163 343 F HA -0.072 4.454 4.527 -0.002 0.000 0.297 343 F C 2.453 178.174 175.800 -0.132 0.000 1.094 343 F CA 0.780 58.668 58.000 -0.187 0.000 1.290 343 F CB -0.837 38.015 39.000 -0.246 0.000 1.017 343 F HN 0.095 nan 8.300 nan 0.000 0.483 344 E N 0.463 120.701 120.200 0.063 0.000 2.077 344 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 344 E C 1.777 178.379 176.600 0.004 0.000 0.989 344 E CA 1.209 57.614 56.400 0.008 0.000 0.800 344 E CB -0.186 29.492 29.700 -0.037 0.000 0.746 344 E HN 0.381 nan 8.360 nan 0.000 0.452 345 L N 0.383 121.606 121.223 -0.001 0.000 2.607 345 L HA 0.127 4.466 4.340 -0.002 0.000 0.228 345 L C 0.633 177.507 176.870 0.007 0.000 1.123 345 L CA -0.074 54.764 54.840 -0.003 0.000 0.890 345 L CB -0.255 41.796 42.059 -0.014 0.000 1.103 345 L HN 0.187 nan 8.230 nan 0.000 0.468 346 N N 1.139 119.856 118.700 0.028 0.000 2.727 346 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 346 N C -0.049 175.475 175.510 0.022 0.000 1.048 346 N CA 0.690 53.761 53.050 0.035 0.000 0.714 346 N CB -0.560 37.934 38.487 0.011 0.000 0.959 346 N HN 0.456 nan 8.380 nan 0.000 0.544 347 A N -0.086 122.741 122.820 0.012 0.000 2.287 347 A HA 0.675 4.993 4.320 -0.002 0.000 0.273 347 A C -1.797 175.784 177.584 -0.006 0.000 1.091 347 A CA -0.867 51.166 52.037 -0.007 0.000 0.817 347 A CB 0.203 19.188 19.000 -0.026 0.000 1.069 347 A HN 0.324 nan 8.150 nan 0.000 0.492 348 P HA 0.382 nan 4.420 nan 0.000 0.271 348 P C -1.055 176.225 177.300 -0.034 0.000 1.233 348 P CA 0.035 63.127 63.100 -0.013 0.000 0.789 348 P CB 0.349 32.041 31.700 -0.012 0.000 0.951 349 L N 1.715 122.918 121.223 -0.034 0.000 2.346 349 L HA 0.413 4.752 4.340 -0.002 0.000 0.274 349 L C 0.298 177.136 176.870 -0.052 0.000 1.007 349 L CA -1.060 53.741 54.840 -0.065 0.000 0.818 349 L CB 1.287 43.313 42.059 -0.054 0.000 1.284 349 L HN 0.269 nan 8.230 nan 0.000 0.424 350 N N 2.212 120.875 118.700 -0.062 0.000 2.492 350 N HA 0.128 4.867 4.740 -0.002 0.000 0.260 350 N C -0.323 175.171 175.510 -0.026 0.000 1.215 350 N CA -0.303 52.738 53.050 -0.014 0.000 0.923 350 N CB 0.781 39.288 38.487 0.033 0.000 1.092 350 N HN 0.339 nan 8.380 nan 0.000 0.448 351 K N 1.614 122.002 120.400 -0.019 0.000 2.202 351 K HA 0.132 4.451 4.320 -0.002 0.000 0.264 351 K C -0.171 176.425 176.600 -0.006 0.000 1.010 351 K CA -0.177 56.040 56.287 -0.117 0.000 0.940 351 K CB 0.220 32.644 32.500 -0.127 0.000 0.983 351 K HN 0.494 nan 8.250 nan 0.000 0.475 352 Y N -0.984 119.364 120.300 0.081 0.000 2.361 352 Y HA 0.420 4.969 4.550 -0.002 0.000 0.332 352 Y C 0.030 176.027 175.900 0.161 0.000 1.101 352 Y CA -1.622 56.568 58.100 0.150 0.000 1.137 352 Y CB 0.642 39.210 38.460 0.179 0.000 1.207 352 Y HN 0.404 nan 8.280 nan 0.000 0.463 353 N N 3.042 121.994 118.700 0.421 0.000 2.527 353 N HA 0.154 4.893 4.740 -0.002 0.000 0.236 353 N C 0.828 176.188 175.510 -0.251 0.000 0.999 353 N CA -0.837 52.280 53.050 0.111 0.000 0.935 353 N CB 0.624 39.181 38.487 0.117 0.000 1.132 353 N HN 0.876 nan 8.380 nan 0.000 0.511 354 R N 2.044 122.149 120.500 -0.659 0.000 2.193 354 R HA -0.057 4.282 4.340 -0.002 0.000 0.229 354 R C -0.139 175.716 176.300 -0.741 0.000 1.110 354 R CA 1.079 56.212 56.100 -1.611 0.000 0.988 354 R CB -0.079 29.672 30.300 -0.916 0.000 0.871 354 R HN 0.390 nan 8.270 nan 0.000 0.458 355 D N 1.298 121.513 120.400 -0.309 0.000 2.350 355 D HA -0.070 4.569 4.640 -0.002 0.000 0.216 355 D C 0.751 177.030 176.300 -0.035 0.000 0.968 355 D CA 1.673 55.607 54.000 -0.110 0.000 0.894 355 D CB 0.323 41.091 40.800 -0.054 0.000 0.909 355 D HN 0.543 nan 8.370 nan 0.000 0.520 356 T N -2.972 111.564 114.554 -0.030 0.000 3.252 356 T HA 0.123 4.472 4.350 -0.002 0.000 0.286 356 T C 1.275 176.085 174.700 0.184 0.000 1.013 356 T CA -0.499 61.650 62.100 0.082 0.000 0.914 356 T CB -0.297 68.623 68.868 0.087 0.000 1.131 356 T HN -0.212 nan 8.240 nan 0.000 0.529 357 F N 1.799 121.685 119.950 -0.108 0.000 2.113 357 F HA 0.162 4.688 4.527 -0.002 0.000 0.297 357 F C 1.088 176.635 175.800 -0.422 0.000 1.103 357 F CA 0.274 58.048 58.000 -0.376 0.000 1.248 357 F CB -0.511 38.013 39.000 -0.792 0.000 0.999 357 F HN 0.328 nan 8.300 nan 0.000 0.475 358 Y N -0.631 119.836 120.300 0.278 0.000 2.660 358 Y HA 0.205 4.754 4.550 -0.002 0.000 0.254 358 Y C 1.016 176.991 175.900 0.124 0.000 1.176 358 Y CA -1.007 57.194 58.100 0.170 0.000 1.195 358 Y CB -1.108 37.461 38.460 0.182 0.000 1.190 358 Y HN -0.190 nan 8.280 nan 0.000 0.535 359 T N -2.052 112.624 114.554 0.205 0.000 2.828 359 T HA 0.181 4.529 4.350 -0.002 0.000 0.290 359 T C 1.215 175.974 174.700 0.097 0.000 1.019 359 T CA -0.026 62.157 62.100 0.138 0.000 1.031 359 T CB 1.528 70.451 68.868 0.093 0.000 1.001 359 T HN 0.259 nan 8.240 nan 0.000 0.531 360 S N -1.675 114.077 115.700 0.087 0.000 2.557 360 S HA 0.157 4.626 4.470 -0.002 0.000 0.223 360 S C 0.010 174.650 174.600 0.067 0.000 0.969 360 S CA -0.580 57.685 58.200 0.109 0.000 0.927 360 S CB -0.555 62.741 63.200 0.159 0.000 0.806 360 S HN 0.807 nan 8.310 nan 0.000 0.489 361 D N 2.670 123.069 120.400 -0.001 0.000 2.424 361 D HA 0.247 4.886 4.640 -0.002 0.000 0.244 361 D C -1.645 174.570 176.300 -0.141 0.000 1.134 361 D CA -1.742 52.236 54.000 -0.037 0.000 0.881 361 D CB 1.130 41.917 40.800 -0.022 0.000 1.191 361 D HN -0.019 nan 8.370 nan 0.000 0.445 362 P HA -0.062 nan 4.420 nan 0.000 0.222 362 P C 0.417 177.630 177.300 -0.146 0.000 1.147 362 P CA 1.123 63.917 63.100 -0.509 0.000 0.790 362 P CB 0.288 31.814 31.700 -0.291 0.000 0.780 363 I N -3.039 117.519 120.570 -0.020 0.000 3.534 363 I HA 0.012 4.181 4.170 -0.002 0.000 0.251 363 I C 0.144 176.299 176.117 0.064 0.000 1.136 363 I CA 0.020 61.361 61.300 0.069 0.000 1.475 363 I CB -0.309 37.715 38.000 0.039 0.000 1.526 363 I HN -0.476 nan 8.210 nan 0.000 0.454 364 V N 3.550 123.471 119.914 0.011 0.000 2.539 364 V HA 0.037 4.156 4.120 -0.002 0.000 0.294 364 V C 1.294 177.392 176.094 0.007 0.000 0.994 364 V CA 1.451 63.741 62.300 -0.017 0.000 1.169 364 V CB -0.877 30.933 31.823 -0.022 0.000 0.898 364 V HN 0.824 nan 8.190 nan 0.000 0.471 365 G N 3.724 112.486 108.800 -0.064 0.000 2.159 365 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.256 365 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.256 365 G C 0.315 175.392 174.900 0.294 0.000 0.977 365 G CA 0.739 45.848 45.100 0.015 0.000 0.652 365 G HN 0.879 nan 8.290 nan 0.000 0.531 366 Y N 0.355 120.697 120.300 0.069 0.000 2.736 366 Y HA 0.275 4.824 4.550 -0.002 0.000 0.272 366 Y C 2.420 178.461 175.900 0.235 0.000 1.118 366 Y CA 2.095 60.264 58.100 0.114 0.000 1.248 366 Y CB 0.467 38.912 38.460 -0.026 0.000 1.437 366 Y HN 0.493 nan 8.280 nan 0.000 0.481 367 T N -2.850 111.796 114.554 0.153 0.000 3.111 367 T HA 0.152 4.500 4.350 -0.002 0.000 0.284 367 T C 0.265 175.006 174.700 0.069 0.000 0.983 367 T CA 0.304 62.449 62.100 0.074 0.000 0.900 367 T CB -0.107 68.805 68.868 0.074 0.000 1.132 367 T HN 0.322 nan 8.240 nan 0.000 0.531 368 D N 0.022 120.427 120.400 0.008 0.000 2.342 368 D HA 0.059 4.698 4.640 -0.002 0.000 0.221 368 D C -0.402 175.838 176.300 -0.100 0.000 1.101 368 D CA -0.562 53.408 54.000 -0.050 0.000 0.837 368 D CB -0.627 40.120 40.800 -0.090 0.000 0.938 368 D HN 0.393 nan 8.370 nan 0.000 0.508 369 Y N 2.341 122.633 120.300 -0.014 0.000 2.393 369 Y HA 0.267 4.816 4.550 -0.002 0.000 0.338 369 Y C -1.695 174.145 175.900 -0.100 0.000 1.029 369 Y CA -2.173 55.897 58.100 -0.051 0.000 1.239 369 Y CB 0.642 39.057 38.460 -0.074 0.000 1.170 369 Y HN -0.045 nan 8.280 nan 0.000 0.515 370 P HA 0.077 nan 4.420 nan 0.000 0.275 370 P C -0.693 176.603 177.300 -0.007 0.000 1.228 370 P CA -0.040 63.105 63.100 0.074 0.000 0.786 370 P CB 0.857 32.606 31.700 0.081 0.000 0.927 371 F N 0.601 120.553 119.950 0.004 0.000 2.390 371 F HA 0.208 4.734 4.527 -0.002 0.000 0.307 371 F C 1.622 177.405 175.800 -0.027 0.000 1.227 371 F CA -0.346 57.639 58.000 -0.024 0.000 1.179 371 F CB -0.071 38.911 39.000 -0.029 0.000 1.280 371 F HN 0.147 nan 8.300 nan 0.000 0.548 372 L N 0.000 121.323 121.223 0.167 0.000 2.949 372 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 372 L CA 0.000 54.884 54.840 0.074 0.000 0.813 372 L CB 0.000 42.082 42.059 0.038 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502