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 2btf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDDIAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EXGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VMDSGDGVTH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTAEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LPDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMES CGIHETTFNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 3 D N 0.608 120.977 120.400 -0.051 0.000 4.137 3 D HA -0.235 4.405 4.640 -0.000 0.000 0.214 3 D C -0.325 175.839 176.300 -0.226 0.000 1.236 3 D CA 1.701 55.623 54.000 -0.131 0.000 2.360 3 D CB -0.676 40.087 40.800 -0.061 0.000 1.205 3 D HN 0.340 nan 8.370 nan 0.000 0.406 4 D N 0.984 121.311 120.400 -0.121 0.000 2.467 4 D HA 0.451 5.090 4.640 -0.000 0.000 0.220 4 D C 0.045 176.283 176.300 -0.104 0.000 1.103 4 D CA -0.191 53.757 54.000 -0.087 0.000 0.886 4 D CB 0.223 40.987 40.800 -0.059 0.000 1.025 4 D HN 0.385 nan 8.370 nan 0.000 0.514 5 I N 1.893 122.392 120.570 -0.118 0.000 7.187 5 I HA -0.092 4.078 4.170 -0.000 0.000 0.126 5 I C -0.762 175.321 176.117 -0.057 0.000 1.836 5 I CA 0.092 61.313 61.300 -0.131 0.000 2.037 5 I CB -1.468 36.440 38.000 -0.153 0.000 3.610 5 I HN 0.499 nan 8.210 nan 0.000 0.169 6 A N 4.721 127.531 122.820 -0.016 0.000 2.596 6 A HA 0.836 5.156 4.320 -0.000 0.000 0.305 6 A C -0.261 177.400 177.584 0.127 0.000 1.032 6 A CA -0.033 52.028 52.037 0.040 0.000 0.776 6 A CB 0.776 19.766 19.000 -0.016 0.000 1.253 6 A HN 2.110 nan 8.150 nan 0.000 0.402 7 A N 1.456 124.369 122.820 0.154 0.000 2.406 7 A HA 0.638 4.958 4.320 -0.000 0.000 0.243 7 A C 0.017 177.731 177.584 0.217 0.000 1.082 7 A CA -0.011 52.128 52.037 0.170 0.000 0.786 7 A CB -0.081 19.100 19.000 0.300 0.000 1.029 7 A HN 1.235 nan 8.150 nan 0.000 0.495 8 L N 1.851 123.199 121.223 0.208 0.000 2.272 8 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 8 L C -0.638 176.347 176.870 0.192 0.000 1.032 8 L CA -0.838 54.172 54.840 0.283 0.000 0.810 8 L CB 1.166 43.382 42.059 0.261 0.000 1.205 8 L HN 0.381 nan 8.230 nan 0.000 0.422 9 V N 4.222 124.235 119.914 0.166 0.000 2.461 9 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 9 V C 0.272 176.470 176.094 0.173 0.000 1.047 9 V CA -0.492 61.824 62.300 0.027 0.000 0.955 9 V CB 1.689 33.272 31.823 -0.401 0.000 0.988 9 V HN 0.467 nan 8.190 nan 0.000 0.471 10 V N 3.968 123.945 119.914 0.106 0.000 2.407 10 V HA 0.388 4.507 4.120 -0.000 0.000 0.291 10 V C -0.587 175.583 176.094 0.128 0.000 1.018 10 V CA -0.446 61.924 62.300 0.117 0.000 0.842 10 V CB 1.816 33.647 31.823 0.013 0.000 0.996 10 V HN 0.966 nan 8.190 nan 0.000 0.426 11 D N 4.186 124.691 120.400 0.175 0.000 2.303 11 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 11 D C -0.402 175.953 176.300 0.092 0.000 1.068 11 D CA -0.342 53.743 54.000 0.143 0.000 0.830 11 D CB 0.987 41.912 40.800 0.208 0.000 1.109 11 D HN 0.449 nan 8.370 nan 0.000 0.496 12 N N 3.122 121.886 118.700 0.107 0.000 2.699 12 N HA 0.366 5.106 4.740 -0.000 0.000 0.232 12 N C -0.056 175.478 175.510 0.041 0.000 1.027 12 N CA -0.429 52.676 53.050 0.091 0.000 0.920 12 N CB 1.676 40.273 38.487 0.185 0.000 1.148 12 N HN 0.412 nan 8.380 nan 0.000 0.509 13 G N -0.004 108.795 108.800 -0.002 0.000 2.412 13 G HA2 0.220 4.180 3.960 -0.000 0.000 0.318 13 G HA3 0.220 4.180 3.960 -0.000 0.000 0.318 13 G C 0.758 175.653 174.900 -0.008 0.000 1.146 13 G CA -0.400 44.700 45.100 -0.000 0.000 0.882 13 G HN 0.303 nan 8.290 nan 0.000 0.501 14 S N 1.010 116.715 115.700 0.009 0.000 2.370 14 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 14 S C 2.306 176.945 174.600 0.066 0.000 1.033 14 S CA 1.718 59.934 58.200 0.027 0.000 1.011 14 S CB -0.135 63.073 63.200 0.013 0.000 0.852 14 S HN 0.815 nan 8.310 nan 0.000 0.457 15 G N -0.424 108.402 108.800 0.043 0.000 2.673 15 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 15 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 15 G C 0.280 175.195 174.900 0.024 0.000 1.128 15 G CA 0.041 45.181 45.100 0.067 0.000 0.805 15 G HN 0.215 nan 8.290 nan 0.000 0.526 16 M N 0.110 119.698 119.600 -0.022 0.000 2.501 16 M HA 0.472 4.952 4.480 -0.000 0.000 0.293 16 M C -1.501 174.702 176.300 -0.163 0.000 1.192 16 M CA -0.957 54.296 55.300 -0.079 0.000 0.886 16 M CB 1.526 34.105 32.600 -0.036 0.000 1.710 16 M HN -0.112 nan 8.290 nan 0.000 0.457 17 C N 2.952 122.023 119.300 -0.382 0.000 2.456 17 C HA 0.822 5.282 4.460 -0.000 0.000 0.325 17 C C -0.446 174.210 174.990 -0.556 0.000 1.217 17 C CA -0.890 57.827 59.018 -0.502 0.000 1.687 17 C CB 1.771 28.985 27.740 -0.875 0.000 2.270 17 C HN 0.679 nan 8.230 nan 0.000 0.499 18 K N 1.965 122.178 120.400 -0.312 0.000 2.443 18 K HA 0.833 5.153 4.320 -0.000 0.000 0.252 18 K C -1.133 175.349 176.600 -0.196 0.000 0.933 18 K CA -0.272 55.809 56.287 -0.343 0.000 0.792 18 K CB 1.815 34.109 32.500 -0.342 0.000 1.185 18 K HN 0.765 nan 8.250 nan 0.000 0.425 19 A N 1.252 123.910 122.820 -0.270 0.000 2.455 19 A HA 0.897 5.217 4.320 -0.000 0.000 0.300 19 A C -0.358 177.140 177.584 -0.144 0.000 1.040 19 A CA -0.113 51.911 52.037 -0.021 0.000 0.697 19 A CB 1.963 20.954 19.000 -0.014 0.000 1.265 19 A HN 0.861 nan 8.150 nan 0.000 0.407 20 G N 0.071 108.961 108.800 0.150 0.000 2.578 20 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 20 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 20 G C -1.890 173.124 174.900 0.191 0.000 1.243 20 G CA -0.458 44.616 45.100 -0.043 0.000 0.843 20 G HN 0.475 nan 8.290 nan 0.000 0.486 21 F N 1.236 121.381 119.950 0.325 0.000 2.495 21 F HA 0.766 5.293 4.527 -0.000 0.000 0.327 21 F C 0.864 176.768 175.800 0.174 0.000 1.103 21 F CA -1.297 56.812 58.000 0.183 0.000 0.949 21 F CB 1.737 40.796 39.000 0.099 0.000 1.142 21 F HN 0.644 nan 8.300 nan 0.000 0.457 22 A N 1.409 124.388 122.820 0.264 0.000 2.511 22 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 22 A C 1.133 178.778 177.584 0.101 0.000 1.069 22 A CA 0.779 52.861 52.037 0.074 0.000 0.763 22 A CB -0.509 18.511 19.000 0.033 0.000 1.001 22 A HN 1.703 nan 8.150 nan 0.000 0.498 23 G N 1.698 110.524 108.800 0.044 0.000 2.179 23 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 23 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 23 G C -0.215 174.749 174.900 0.106 0.000 0.990 23 G CA 0.243 45.378 45.100 0.058 0.000 0.646 23 G HN 0.791 nan 8.290 nan 0.000 0.517 24 D N 0.390 120.902 120.400 0.186 0.000 2.181 24 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 24 D C 0.771 177.247 176.300 0.294 0.000 1.020 24 D CA -0.662 53.482 54.000 0.239 0.000 0.891 24 D CB 1.215 42.196 40.800 0.301 0.000 1.187 24 D HN -0.038 nan 8.370 nan 0.000 0.443 25 D N 0.324 120.840 120.400 0.193 0.000 2.097 25 D HA -0.019 4.621 4.640 -0.000 0.000 0.197 25 D C 0.453 176.871 176.300 0.196 0.000 0.984 25 D CA 1.050 55.151 54.000 0.169 0.000 0.826 25 D CB 0.333 41.187 40.800 0.089 0.000 0.973 25 D HN 0.410 nan 8.370 nan 0.000 0.460 26 A N 0.357 123.191 122.820 0.023 0.000 2.469 26 A HA 0.543 4.863 4.320 -0.000 0.000 0.299 26 A C -2.581 174.474 177.584 -0.882 0.000 1.098 26 A CA -1.388 50.487 52.037 -0.270 0.000 0.737 26 A CB 1.417 20.280 19.000 -0.228 0.000 1.312 26 A HN -0.178 nan 8.150 nan 0.000 0.414 27 P HA 0.036 nan 4.420 nan 0.000 0.260 27 P C 0.035 176.821 177.300 -0.857 0.000 1.172 27 P CA 0.403 62.504 63.100 -1.665 0.000 0.760 27 P CB 0.606 31.389 31.700 -1.528 0.000 0.773 28 R N 2.493 122.605 120.500 -0.646 0.000 2.119 28 R HA 0.145 4.485 4.340 -0.000 0.000 0.222 28 R C 0.814 176.929 176.300 -0.309 0.000 1.088 28 R CA 1.011 56.868 56.100 -0.405 0.000 0.984 28 R CB 0.149 30.218 30.300 -0.386 0.000 0.884 28 R HN 0.548 nan 8.270 nan 0.000 0.447 29 A N 0.717 123.361 122.820 -0.293 0.000 2.340 29 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 29 A C -0.971 176.552 177.584 -0.101 0.000 1.195 29 A CA -0.576 51.407 52.037 -0.090 0.000 0.769 29 A CB 1.311 20.358 19.000 0.078 0.000 1.163 29 A HN -0.032 nan 8.150 nan 0.000 0.472 30 V N 3.550 123.421 119.914 -0.071 0.000 2.398 30 V HA 0.751 4.871 4.120 -0.000 0.000 0.286 30 V C -0.687 175.438 176.094 0.051 0.000 1.026 30 V CA -0.280 61.940 62.300 -0.134 0.000 0.868 30 V CB 0.551 32.295 31.823 -0.132 0.000 0.982 30 V HN 0.788 nan 8.190 nan 0.000 0.443 31 F N 3.277 123.206 119.950 -0.034 0.000 2.626 31 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 31 F C -3.051 172.739 175.800 -0.015 0.000 1.088 31 F CA -3.665 54.326 58.000 -0.015 0.000 0.949 31 F CB 0.932 39.939 39.000 0.012 0.000 1.322 31 F HN 0.189 nan 8.300 nan 0.000 0.461 32 P HA 0.036 nan 4.420 nan 0.000 0.261 32 P C -0.328 177.015 177.300 0.071 0.000 1.183 32 P CA 0.390 63.537 63.100 0.078 0.000 0.761 32 P CB 0.565 32.293 31.700 0.048 0.000 0.785 33 S N 3.750 119.439 115.700 -0.018 0.000 4.120 33 S HA 0.280 4.749 4.470 -0.000 0.000 0.196 33 S C 0.158 174.629 174.600 -0.215 0.000 1.447 33 S CA -0.068 58.098 58.200 -0.056 0.000 0.939 33 S CB -1.173 61.998 63.200 -0.049 0.000 1.496 33 S HN 0.215 nan 8.310 nan 0.000 0.460 34 I N -0.079 120.349 120.570 -0.237 0.000 2.802 34 I HA 0.501 4.670 4.170 -0.000 0.000 0.298 34 I C -0.521 175.457 176.117 -0.232 0.000 1.176 34 I CA -1.011 60.053 61.300 -0.394 0.000 1.025 34 I CB 1.711 39.351 38.000 -0.599 0.000 1.243 34 I HN -0.100 nan 8.210 nan 0.000 0.424 35 V N 2.660 122.442 119.914 -0.220 0.000 2.459 35 V HA 0.837 4.956 4.120 -0.000 0.000 0.295 35 V C 0.268 176.283 176.094 -0.133 0.000 1.029 35 V CA -0.325 61.881 62.300 -0.157 0.000 0.874 35 V CB 1.650 33.391 31.823 -0.136 0.000 0.985 35 V HN 0.962 nan 8.190 nan 0.000 0.438 36 G N 3.971 112.717 108.800 -0.090 0.000 2.574 36 G HA2 0.602 4.562 3.960 -0.000 0.000 0.306 36 G HA3 0.602 4.562 3.960 -0.000 0.000 0.306 36 G C -0.854 174.025 174.900 -0.034 0.000 1.334 36 G CA -0.716 44.357 45.100 -0.045 0.000 0.954 36 G HN 0.614 nan 8.290 nan 0.000 0.500 37 R N 3.254 123.726 120.500 -0.046 0.000 2.346 37 R HA 0.539 4.878 4.340 -0.000 0.000 0.311 37 R C -1.934 174.360 176.300 -0.010 0.000 0.983 37 R CA -2.339 53.727 56.100 -0.057 0.000 0.880 37 R CB 1.320 31.577 30.300 -0.071 0.000 1.100 37 R HN 0.193 nan 8.270 nan 0.000 0.453 38 P HA -0.256 nan 4.420 nan 0.000 0.218 38 P C -0.380 176.926 177.300 0.010 0.000 1.147 38 P CA 1.302 64.435 63.100 0.054 0.000 0.827 38 P CB -0.059 31.693 31.700 0.086 0.000 0.778 39 R N -1.063 119.417 120.500 -0.034 0.000 3.591 39 R HA -0.230 4.110 4.340 -0.000 0.000 0.268 39 R C -1.091 175.061 176.300 -0.248 0.000 1.102 39 R CA 0.978 57.013 56.100 -0.108 0.000 0.732 39 R CB -2.449 27.782 30.300 -0.116 0.000 1.117 39 R HN 0.459 nan 8.270 nan 0.000 0.472 40 H N -1.232 117.844 119.070 0.010 0.000 3.952 40 H HA -0.010 4.546 4.556 -0.000 0.000 0.494 40 H C -1.090 174.247 175.328 0.014 0.000 1.826 40 H CA -0.827 55.228 56.048 0.011 0.000 1.639 40 H CB 0.554 30.325 29.762 0.015 0.000 2.914 40 H HN 0.152 nan 8.280 nan 0.000 0.375 41 Q N 1.881 121.766 119.800 0.142 0.000 3.042 41 Q HA 0.060 4.400 4.340 -0.000 0.000 0.358 41 Q C 0.353 176.401 176.000 0.080 0.000 1.064 41 Q CA 1.376 57.225 55.803 0.078 0.000 1.188 41 Q CB 0.221 28.991 28.738 0.052 0.000 0.967 41 Q HN 0.657 nan 8.270 nan 0.000 0.414 42 G N 0.782 109.630 108.800 0.080 0.000 3.016 42 G HA2 0.808 4.768 3.960 -0.000 0.000 0.270 42 G HA3 0.808 4.768 3.960 -0.000 0.000 0.270 42 G C -1.275 173.680 174.900 0.092 0.000 1.352 42 G CA -0.351 44.806 45.100 0.097 0.000 1.060 42 G HN 0.730 nan 8.290 nan 0.000 0.538 43 V N 0.334 120.321 119.914 0.122 0.000 2.416 43 V HA -0.010 4.110 4.120 -0.000 0.000 0.314 43 V C -0.467 175.673 176.094 0.076 0.000 1.724 43 V CA -0.995 61.385 62.300 0.134 0.000 1.127 43 V CB 0.856 32.735 31.823 0.093 0.000 1.613 43 V HN 1.009 nan 8.190 nan 0.000 0.493 44 M N 4.907 124.547 119.600 0.066 0.000 2.238 44 M HA 0.390 4.870 4.480 -0.000 0.000 0.347 44 M C 0.033 176.349 176.300 0.027 0.000 1.173 44 M CA 0.192 55.503 55.300 0.019 0.000 1.147 44 M CB 1.405 33.992 32.600 -0.022 0.000 1.547 44 M HN 0.544 nan 8.290 nan 0.000 0.455 45 V N 4.974 124.897 119.914 0.015 0.000 2.096 45 V HA 0.392 4.511 4.120 -0.000 0.000 0.259 45 V C 0.844 176.945 176.094 0.011 0.000 1.420 45 V CA 0.456 62.765 62.300 0.016 0.000 1.336 45 V CB -0.283 31.547 31.823 0.011 0.000 1.394 45 V HN 1.040 nan 8.190 nan 0.000 0.494 46 G N 4.584 113.394 108.800 0.016 0.000 4.713 46 G HA2 0.374 4.334 3.960 -0.000 0.000 0.227 46 G HA3 0.374 4.334 3.960 -0.000 0.000 0.227 46 G C -0.636 174.279 174.900 0.025 0.000 2.776 46 G CA 0.008 45.116 45.100 0.014 0.000 0.692 46 G HN 0.562 nan 8.290 nan 0.000 0.221 47 M N -1.275 118.350 119.600 0.041 0.000 2.860 47 M HA 0.543 5.023 4.480 -0.000 0.000 0.270 47 M C -0.007 176.332 176.300 0.064 0.000 0.988 47 M CA -0.511 54.830 55.300 0.069 0.000 0.807 47 M CB 0.303 32.975 32.600 0.119 0.000 1.708 47 M HN 0.540 nan 8.290 nan 0.000 0.558 48 G N 0.727 109.561 108.800 0.058 0.000 2.683 48 G HA2 0.247 4.207 3.960 -0.000 0.000 0.260 48 G HA3 0.247 4.207 3.960 -0.000 0.000 0.260 48 G C -0.538 174.380 174.900 0.031 0.000 1.238 48 G CA -0.290 44.830 45.100 0.034 0.000 0.934 48 G HN 0.760 nan 8.290 nan 0.000 0.534 49 Q N 0.349 120.155 119.800 0.010 0.000 2.431 49 Q HA 0.073 4.413 4.340 -0.000 0.000 0.234 49 Q C -0.474 175.502 176.000 -0.039 0.000 1.203 49 Q CA 0.231 56.034 55.803 -0.000 0.000 0.902 49 Q CB 0.165 28.900 28.738 -0.005 0.000 1.455 49 Q HN 0.187 nan 8.270 nan 0.000 0.515 50 K N 3.445 123.811 120.400 -0.056 0.000 2.347 50 K HA 0.177 4.497 4.320 -0.000 0.000 0.262 50 K C -0.815 175.545 176.600 -0.400 0.000 1.052 50 K CA -0.333 55.830 56.287 -0.207 0.000 0.946 50 K CB 0.938 33.353 32.500 -0.142 0.000 1.220 50 K HN 0.349 nan 8.250 nan 0.000 0.450 51 D N 0.957 121.147 120.400 -0.350 0.000 2.538 51 D HA 0.008 4.648 4.640 -0.000 0.000 0.231 51 D C -0.323 175.751 176.300 -0.376 0.000 1.229 51 D CA 0.180 53.985 54.000 -0.326 0.000 0.828 51 D CB 0.628 41.346 40.800 -0.138 0.000 1.035 51 D HN 0.327 nan 8.370 nan 0.000 0.495 52 S N -0.128 115.264 115.700 -0.514 0.000 2.756 52 S HA 0.468 4.938 4.470 -0.000 0.000 0.303 52 S C -0.806 173.479 174.600 -0.526 0.000 1.135 52 S CA -0.808 57.166 58.200 -0.376 0.000 1.066 52 S CB 0.801 63.863 63.200 -0.230 0.000 1.008 52 S HN -0.115 nan 8.310 nan 0.000 0.482 53 Y N 1.754 121.994 120.300 -0.100 0.000 2.352 53 Y HA 0.672 5.222 4.550 -0.000 0.000 0.326 53 Y C 0.253 176.042 175.900 -0.186 0.000 1.166 53 Y CA -1.061 56.962 58.100 -0.128 0.000 1.182 53 Y CB 1.602 40.003 38.460 -0.097 0.000 1.216 53 Y HN 0.582 nan 8.280 nan 0.000 0.474 54 V N 2.106 121.920 119.914 -0.166 0.000 2.769 54 V HA 0.749 4.868 4.120 -0.000 0.000 0.312 54 V C 0.470 176.332 176.094 -0.387 0.000 1.061 54 V CA -0.070 62.039 62.300 -0.319 0.000 0.931 54 V CB 1.259 32.806 31.823 -0.460 0.000 1.010 54 V HN 1.063 nan 8.190 nan 0.000 0.433 55 G N 4.614 113.292 108.800 -0.204 0.000 2.531 55 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.274 55 G C 0.410 175.289 174.900 -0.035 0.000 1.159 55 G CA 0.762 45.828 45.100 -0.056 0.000 0.969 55 G HN 0.948 nan 8.290 nan 0.000 0.554 56 D N 1.188 121.581 120.400 -0.013 0.000 2.249 56 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 56 D C 2.003 178.282 176.300 -0.035 0.000 0.962 56 D CA 1.600 55.600 54.000 -0.001 0.000 0.860 56 D CB -0.683 40.138 40.800 0.035 0.000 0.955 56 D HN 0.909 nan 8.370 nan 0.000 0.505 57 E N 0.330 120.494 120.200 -0.059 0.000 2.516 57 E HA 0.086 4.436 4.350 -0.000 0.000 0.199 57 E C 1.181 177.728 176.600 -0.089 0.000 1.069 57 E CA 0.631 56.983 56.400 -0.081 0.000 0.876 57 E CB -0.053 29.606 29.700 -0.068 0.000 0.843 57 E HN 0.340 nan 8.360 nan 0.000 0.530 58 A N 0.462 123.252 122.820 -0.051 0.000 2.456 58 A HA 0.080 4.400 4.320 -0.000 0.000 0.237 58 A C 1.884 179.447 177.584 -0.035 0.000 1.217 58 A CA 0.110 52.135 52.037 -0.020 0.000 0.962 58 A CB 0.309 19.307 19.000 -0.004 0.000 1.079 58 A HN 0.149 nan 8.150 nan 0.000 0.536 59 Q N 0.797 120.576 119.800 -0.035 0.000 2.062 59 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 59 Q C 1.119 177.105 176.000 -0.023 0.000 0.967 59 Q CA 2.073 57.864 55.803 -0.021 0.000 0.832 59 Q CB -0.202 28.531 28.738 -0.008 0.000 0.899 59 Q HN 0.402 nan 8.270 nan 0.000 0.442 60 S N 0.377 116.054 115.700 -0.038 0.000 2.859 60 S HA 0.181 4.651 4.470 -0.000 0.000 0.245 60 S C -0.072 174.490 174.600 -0.063 0.000 1.008 60 S CA 0.096 58.270 58.200 -0.044 0.000 1.089 60 S CB -0.092 63.079 63.200 -0.048 0.000 0.798 60 S HN 0.308 nan 8.310 nan 0.000 0.477 61 K N -0.088 120.280 120.400 -0.054 0.000 2.612 61 K HA 0.094 4.414 4.320 -0.000 0.000 0.177 61 K C 1.361 177.952 176.600 -0.015 0.000 1.333 61 K CA -0.171 56.085 56.287 -0.051 0.000 1.120 61 K CB 0.238 32.678 32.500 -0.100 0.000 1.121 61 K HN 0.187 nan 8.250 nan 0.000 0.556 62 R N 1.316 121.811 120.500 -0.008 0.000 2.105 62 R HA -0.101 4.238 4.340 -0.000 0.000 0.239 62 R C 1.698 178.007 176.300 0.016 0.000 1.135 62 R CA 2.183 58.285 56.100 0.005 0.000 0.967 62 R CB -0.389 29.915 30.300 0.007 0.000 0.861 62 R HN 0.212 nan 8.270 nan 0.000 0.442 63 G N 2.216 111.025 108.800 0.014 0.000 2.418 63 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 63 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 63 G C 1.543 176.457 174.900 0.023 0.000 1.158 63 G CA 1.010 46.122 45.100 0.020 0.000 0.771 63 G HN 0.559 nan 8.290 nan 0.000 0.545 64 I N -1.873 118.709 120.570 0.020 0.000 3.793 64 I HA 0.459 4.629 4.170 -0.000 0.000 0.315 64 I C -0.008 176.134 176.117 0.042 0.000 1.275 64 I CA -0.139 61.181 61.300 0.033 0.000 1.214 64 I CB -0.042 37.976 38.000 0.030 0.000 1.018 64 I HN -0.072 nan 8.210 nan 0.000 0.439 65 L N 0.156 121.399 121.223 0.033 0.000 2.333 65 L HA 0.524 4.864 4.340 -0.000 0.000 0.263 65 L C -0.292 176.589 176.870 0.017 0.000 1.014 65 L CA -0.669 54.193 54.840 0.037 0.000 0.820 65 L CB 2.248 44.342 42.059 0.057 0.000 1.352 65 L HN -0.147 nan 8.230 nan 0.000 0.421 66 T N 2.635 117.191 114.554 0.004 0.000 2.749 66 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 66 T C -0.291 174.402 174.700 -0.012 0.000 0.970 66 T CA -0.312 61.787 62.100 -0.003 0.000 0.980 66 T CB 0.266 69.123 68.868 -0.017 0.000 0.924 66 T HN 0.216 nan 8.240 nan 0.000 0.456 67 L N 4.529 125.749 121.223 -0.005 0.000 2.264 67 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 67 L C 0.501 177.351 176.870 -0.033 0.000 1.044 67 L CA -0.601 54.208 54.840 -0.052 0.000 0.807 67 L CB 0.840 42.852 42.059 -0.080 0.000 1.192 67 L HN 0.325 nan 8.230 nan 0.000 0.425 68 K N 2.875 123.227 120.400 -0.081 0.000 2.183 68 K HA 0.402 4.722 4.320 -0.000 0.000 0.274 68 K C -1.349 175.172 176.600 -0.132 0.000 1.009 68 K CA -0.619 55.651 56.287 -0.028 0.000 0.888 68 K CB 1.281 33.756 32.500 -0.040 0.000 1.078 68 K HN 0.273 nan 8.250 nan 0.000 0.459 69 Y N 3.616 123.877 120.300 -0.065 0.000 2.454 69 Y HA 0.152 4.701 4.550 -0.000 0.000 0.345 69 Y C -1.600 174.233 175.900 -0.112 0.000 0.970 69 Y CA -2.174 55.880 58.100 -0.078 0.000 1.204 69 Y CB 0.884 39.306 38.460 -0.064 0.000 1.122 69 Y HN 0.602 nan 8.280 nan 0.000 0.514 70 P HA -0.090 nan 4.420 nan 0.000 0.215 70 P C -0.159 177.041 177.300 -0.165 0.000 1.157 70 P CA 1.284 64.285 63.100 -0.164 0.000 0.859 70 P CB 0.568 32.115 31.700 -0.256 0.000 0.786 71 I N -0.555 119.952 120.570 -0.105 0.000 2.385 71 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 71 I C 0.602 176.702 176.117 -0.028 0.000 0.988 71 I CA -0.424 60.818 61.300 -0.097 0.000 1.265 71 I CB 1.309 39.263 38.000 -0.078 0.000 1.388 71 I HN -0.032 nan 8.210 nan 0.000 0.480 75 I N 2.231 122.810 120.570 0.015 0.000 2.437 75 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 75 I C 0.212 176.292 176.117 -0.062 0.000 0.984 75 I CA -1.226 60.081 61.300 0.012 0.000 1.214 75 I CB 1.534 39.555 38.000 0.036 0.000 1.365 75 I HN -0.229 nan 8.210 nan 0.000 0.469 76 V N 5.277 125.111 119.914 -0.135 0.000 2.432 76 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 76 V C 1.309 177.176 176.094 -0.378 0.000 1.046 76 V CA -0.013 62.046 62.300 -0.401 0.000 0.945 76 V CB 1.146 32.456 31.823 -0.854 0.000 0.992 76 V HN 1.007 nan 8.190 nan 0.000 0.471 77 T N 0.518 114.886 114.554 -0.309 0.000 3.037 77 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 77 T C 0.710 175.271 174.700 -0.230 0.000 1.073 77 T CA 0.098 62.088 62.100 -0.185 0.000 1.091 77 T CB 0.100 68.911 68.868 -0.093 0.000 0.935 77 T HN 0.488 nan 8.240 nan 0.000 0.488 78 N N -0.535 117.946 118.700 -0.365 0.000 2.531 78 N HA 0.193 4.933 4.740 -0.000 0.000 0.268 78 N C -0.804 174.480 175.510 -0.377 0.000 1.023 78 N CA -0.482 52.417 53.050 -0.252 0.000 0.896 78 N CB 1.192 39.589 38.487 -0.149 0.000 1.233 78 N HN 0.299 nan 8.380 nan 0.000 0.512 79 W N 1.664 122.959 121.300 -0.008 0.000 2.476 79 W HA 0.020 4.680 4.660 -0.000 0.000 0.281 79 W C 1.329 177.843 176.519 -0.009 0.000 1.230 79 W CA 0.201 57.544 57.345 -0.004 0.000 1.287 79 W CB 0.487 29.969 29.460 0.036 0.000 1.108 79 W HN 0.525 nan 8.180 nan 0.000 0.567 80 D N -0.599 119.900 120.400 0.164 0.000 2.249 80 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 80 D C 1.406 177.724 176.300 0.031 0.000 0.962 80 D CA 1.105 55.173 54.000 0.112 0.000 0.860 80 D CB -0.638 40.205 40.800 0.072 0.000 0.955 80 D HN 0.164 nan 8.370 nan 0.000 0.505 81 D N 0.121 120.498 120.400 -0.037 0.000 2.183 81 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 81 D C 1.917 178.119 176.300 -0.162 0.000 0.969 81 D CA 0.354 54.300 54.000 -0.090 0.000 0.842 81 D CB 0.062 40.800 40.800 -0.102 0.000 0.957 81 D HN 0.087 nan 8.370 nan 0.000 0.484 82 M N 1.310 120.752 119.600 -0.263 0.000 2.117 82 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 82 M C 1.752 177.836 176.300 -0.361 0.000 1.065 82 M CA 1.442 56.448 55.300 -0.491 0.000 1.114 82 M CB -0.093 32.063 32.600 -0.740 0.000 1.361 82 M HN -0.102 nan 8.290 nan 0.000 0.408 83 E N -0.390 119.812 120.200 0.005 0.000 2.085 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 83 E C 1.888 178.679 176.600 0.318 0.000 0.994 83 E CA 1.145 57.727 56.400 0.303 0.000 0.801 83 E CB -0.120 29.765 29.700 0.309 0.000 0.743 83 E HN 0.418 nan 8.360 nan 0.000 0.453 84 K N 0.818 121.299 120.400 0.134 0.000 2.044 84 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 84 K C 2.140 178.829 176.600 0.149 0.000 1.049 84 K CA 1.031 57.386 56.287 0.114 0.000 0.927 84 K CB -0.659 31.836 32.500 -0.007 0.000 0.713 84 K HN 0.252 nan 8.250 nan 0.000 0.443 85 I N -0.514 120.063 120.570 0.013 0.000 2.163 85 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 85 I C 2.335 178.538 176.117 0.145 0.000 1.085 85 I CA 1.199 62.519 61.300 0.034 0.000 1.347 85 I CB -0.303 37.624 38.000 -0.122 0.000 1.044 85 I HN 0.195 nan 8.210 nan 0.000 0.408 86 W N 0.724 122.091 121.300 0.113 0.000 2.353 86 W HA -0.206 4.453 4.660 -0.000 0.000 0.319 86 W C 2.648 179.063 176.519 -0.172 0.000 1.207 86 W CA 1.539 58.793 57.345 -0.151 0.000 1.291 86 W CB -1.557 27.884 29.460 -0.030 0.000 1.159 86 W HN 0.298 nan 8.180 nan 0.000 0.478 87 H N -1.358 117.958 119.070 0.410 0.000 2.325 87 H HA -0.320 4.235 4.556 -0.000 0.000 0.293 87 H C 2.300 177.871 175.328 0.406 0.000 1.106 87 H CA 2.785 59.184 56.048 0.586 0.000 1.247 87 H CB -0.431 29.694 29.762 0.605 0.000 1.359 87 H HN 0.124 nan 8.280 nan 0.000 0.488 88 H N -0.659 118.605 119.070 0.323 0.000 2.353 88 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 88 H C 2.130 177.405 175.328 -0.088 0.000 1.090 88 H CA 2.163 58.268 56.048 0.094 0.000 1.327 88 H CB -0.423 29.302 29.762 -0.062 0.000 1.383 88 H HN 0.362 nan 8.280 nan 0.000 0.508 89 T N 0.401 114.817 114.554 -0.229 0.000 2.597 89 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 89 T C 1.619 176.091 174.700 -0.380 0.000 1.053 89 T CA 2.014 63.928 62.100 -0.311 0.000 1.165 89 T CB -0.539 68.116 68.868 -0.356 0.000 0.863 89 T HN 0.216 nan 8.240 nan 0.000 0.427 90 F N -0.001 119.809 119.950 -0.233 0.000 2.094 90 F HA 0.142 4.669 4.527 -0.000 0.000 0.291 90 F C 2.199 177.762 175.800 -0.395 0.000 1.109 90 F CA 0.402 58.152 58.000 -0.417 0.000 1.221 90 F CB -1.203 37.348 39.000 -0.749 0.000 1.014 90 F HN 0.150 nan 8.300 nan 0.000 0.473 91 Y N -0.227 120.090 120.300 0.029 0.000 2.561 91 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 91 Y C 1.483 177.362 175.900 -0.035 0.000 1.141 91 Y CA 0.915 59.009 58.100 -0.010 0.000 1.303 91 Y CB -0.816 37.621 38.460 -0.039 0.000 1.015 91 Y HN 0.206 nan 8.280 nan 0.000 0.547 92 N N -1.917 116.766 118.700 -0.030 0.000 2.430 92 N HA -0.011 4.729 4.740 -0.000 0.000 0.235 92 N C 1.190 176.537 175.510 -0.271 0.000 1.108 92 N CA 0.178 53.151 53.050 -0.128 0.000 0.834 92 N CB 0.264 38.669 38.487 -0.136 0.000 1.430 92 N HN -0.015 nan 8.380 nan 0.000 0.463 93 E N 1.099 121.036 120.200 -0.438 0.000 2.057 93 E HA 0.196 4.546 4.350 -0.000 0.000 0.190 93 E C 1.488 177.967 176.600 -0.201 0.000 0.969 93 E CA 0.744 56.938 56.400 -0.342 0.000 0.812 93 E CB 0.253 29.691 29.700 -0.437 0.000 0.777 93 E HN 0.158 nan 8.360 nan 0.000 0.455 94 L N -0.035 121.082 121.223 -0.176 0.000 2.477 94 L HA 0.195 4.535 4.340 -0.000 0.000 0.220 94 L C -0.020 176.834 176.870 -0.026 0.000 1.106 94 L CA 0.001 54.753 54.840 -0.147 0.000 0.851 94 L CB 0.150 42.103 42.059 -0.176 0.000 0.994 94 L HN 0.030 nan 8.230 nan 0.000 0.462 95 R N -0.146 120.336 120.500 -0.031 0.000 3.261 95 R HA -0.109 4.231 4.340 -0.000 0.000 0.257 95 R C -0.745 175.571 176.300 0.027 0.000 1.014 95 R CA 0.149 56.256 56.100 0.012 0.000 0.681 95 R CB -2.559 27.755 30.300 0.023 0.000 1.155 95 R HN 0.154 nan 8.270 nan 0.000 0.424 96 V N -0.244 119.656 119.914 -0.024 0.000 3.103 96 V HA 0.867 4.987 4.120 -0.000 0.000 0.318 96 V C -0.202 175.786 176.094 -0.178 0.000 1.114 96 V CA -0.318 61.941 62.300 -0.069 0.000 1.020 96 V CB 2.250 34.038 31.823 -0.059 0.000 1.085 96 V HN 0.444 nan 8.190 nan 0.000 0.446 97 A N 3.643 126.388 122.820 -0.126 0.000 2.304 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.314 97 A C -2.283 175.174 177.584 -0.212 0.000 1.187 97 A CA -1.456 50.493 52.037 -0.146 0.000 0.810 97 A CB 1.401 20.396 19.000 -0.009 0.000 1.183 97 A HN 0.635 nan 8.150 nan 0.000 0.487 98 P HA -0.143 nan 4.420 nan 0.000 0.218 98 P C 1.025 178.160 177.300 -0.274 0.000 1.149 98 P CA 1.160 63.912 63.100 -0.580 0.000 0.817 98 P CB 0.314 31.563 31.700 -0.751 0.000 0.785 99 E N 0.115 120.232 120.200 -0.139 0.000 2.512 99 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 99 E C 0.577 177.110 176.600 -0.111 0.000 1.083 99 E CA 0.803 57.148 56.400 -0.092 0.000 0.873 99 E CB -0.438 29.240 29.700 -0.037 0.000 0.897 99 E HN 0.405 nan 8.360 nan 0.000 0.514 100 E N -0.133 119.981 120.200 -0.145 0.000 2.606 100 E HA 0.152 4.502 4.350 -0.000 0.000 0.224 100 E C -0.232 176.067 176.600 -0.502 0.000 0.930 100 E CA -0.105 56.135 56.400 -0.267 0.000 1.125 100 E CB 0.569 30.119 29.700 -0.251 0.000 1.123 100 E HN 0.243 nan 8.360 nan 0.000 0.522 101 H N 1.103 120.043 119.070 -0.217 0.000 2.667 101 H HA 0.260 4.816 4.556 -0.000 0.000 0.353 101 H C -2.565 172.583 175.328 -0.300 0.000 1.072 101 H CA -2.047 53.864 56.048 -0.227 0.000 1.214 101 H CB 2.018 31.667 29.762 -0.189 0.000 1.600 101 H HN -0.034 nan 8.280 nan 0.000 0.527 102 P HA 0.044 nan 4.420 nan 0.000 0.275 102 P C -0.213 176.868 177.300 -0.365 0.000 1.228 102 P CA -0.392 62.363 63.100 -0.574 0.000 0.786 102 P CB 1.515 32.523 31.700 -1.153 0.000 0.927 103 V N 1.162 120.891 119.914 -0.308 0.000 2.555 103 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 103 V C -0.414 175.793 176.094 0.188 0.000 1.038 103 V CA -1.153 61.117 62.300 -0.050 0.000 0.887 103 V CB 1.502 33.279 31.823 -0.077 0.000 0.991 103 V HN 0.415 nan 8.190 nan 0.000 0.434 104 L N 5.406 126.795 121.223 0.277 0.000 2.265 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 104 L C -0.749 176.195 176.870 0.123 0.000 1.033 104 L CA -0.291 54.750 54.840 0.335 0.000 0.814 104 L CB 0.879 43.066 42.059 0.213 0.000 1.203 104 L HN 0.728 nan 8.230 nan 0.000 0.423 105 L N 4.485 125.755 121.223 0.078 0.000 2.309 105 L HA 0.552 4.891 4.340 -0.000 0.000 0.282 105 L C 0.552 177.448 176.870 0.043 0.000 1.036 105 L CA -0.653 54.193 54.840 0.010 0.000 0.806 105 L CB 1.811 43.827 42.059 -0.072 0.000 1.220 105 L HN 0.644 nan 8.230 nan 0.000 0.429 106 T N -0.532 114.056 114.554 0.057 0.000 2.881 106 T HA 0.622 4.972 4.350 -0.000 0.000 0.278 106 T C -0.415 174.319 174.700 0.056 0.000 0.982 106 T CA -0.763 61.361 62.100 0.039 0.000 0.989 106 T CB 1.772 70.656 68.868 0.028 0.000 1.058 106 T HN 0.736 nan 8.240 nan 0.000 0.529 107 E N -0.436 119.776 120.200 0.019 0.000 2.408 107 E HA 0.631 4.980 4.350 -0.000 0.000 0.275 107 E C -0.988 175.601 176.600 -0.019 0.000 0.935 107 E CA -1.613 54.802 56.400 0.025 0.000 0.775 107 E CB 1.379 31.089 29.700 0.017 0.000 1.277 107 E HN 0.841 nan 8.360 nan 0.000 0.455 108 A N 2.171 124.984 122.820 -0.013 0.000 2.498 108 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 108 A C -2.130 175.365 177.584 -0.148 0.000 1.068 108 A CA -0.952 51.043 52.037 -0.070 0.000 0.766 108 A CB -0.658 18.337 19.000 -0.009 0.000 1.003 108 A HN 0.474 nan 8.150 nan 0.000 0.497 109 P HA 0.130 nan 4.420 nan 0.000 0.263 109 P C 0.261 177.439 177.300 -0.204 0.000 1.175 109 P CA 0.414 63.313 63.100 -0.334 0.000 0.761 109 P CB 0.118 31.450 31.700 -0.613 0.000 0.794 110 L N -1.370 119.811 121.223 -0.071 0.000 4.040 110 L HA -0.284 4.056 4.340 -0.000 0.000 0.410 110 L C 0.577 177.464 176.870 0.028 0.000 1.187 110 L CA 0.024 54.871 54.840 0.013 0.000 0.956 110 L CB -1.756 40.351 42.059 0.080 0.000 2.022 110 L HN 0.506 nan 8.230 nan 0.000 0.897 111 N N 1.601 120.308 118.700 0.010 0.000 2.447 111 N HA 0.197 4.937 4.740 -0.000 0.000 0.263 111 N C -2.071 173.477 175.510 0.064 0.000 1.226 111 N CA -0.989 52.090 53.050 0.048 0.000 0.906 111 N CB 0.652 39.168 38.487 0.049 0.000 1.060 111 N HN -0.043 nan 8.380 nan 0.000 0.468 112 P HA -0.060 nan 4.420 nan 0.000 0.264 112 P C 0.616 177.970 177.300 0.089 0.000 1.179 112 P CA -0.056 63.092 63.100 0.081 0.000 0.763 112 P CB 0.518 32.277 31.700 0.099 0.000 0.806 113 K N 2.916 123.344 120.400 0.047 0.000 2.032 113 K HA -0.253 4.066 4.320 -0.000 0.000 0.218 113 K C 1.803 178.503 176.600 0.167 0.000 1.054 113 K CA 2.460 58.772 56.287 0.041 0.000 0.941 113 K CB -1.310 31.158 32.500 -0.052 0.000 0.720 113 K HN 0.553 nan 8.250 nan 0.000 0.449 114 A N 1.394 124.289 122.820 0.125 0.000 2.067 114 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 114 A C 1.820 179.467 177.584 0.106 0.000 1.158 114 A CA 1.541 53.645 52.037 0.112 0.000 0.661 114 A CB -0.454 18.596 19.000 0.083 0.000 0.801 114 A HN 0.359 nan 8.150 nan 0.000 0.452 115 N N -0.055 118.752 118.700 0.179 0.000 2.135 115 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 115 N C 1.789 177.430 175.510 0.218 0.000 1.027 115 N CA 1.355 54.575 53.050 0.284 0.000 0.849 115 N CB -0.320 38.382 38.487 0.358 0.000 1.002 115 N HN 0.478 nan 8.380 nan 0.000 0.425 116 R N 0.923 121.535 120.500 0.187 0.000 2.091 116 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 116 R C 1.830 178.189 176.300 0.097 0.000 1.136 116 R CA 1.358 57.548 56.100 0.150 0.000 0.959 116 R CB -0.221 30.186 30.300 0.177 0.000 0.856 116 R HN 0.472 nan 8.270 nan 0.000 0.437 117 E N 0.420 120.678 120.200 0.098 0.000 2.047 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 117 E C 1.955 178.543 176.600 -0.020 0.000 0.987 117 E CA 0.954 57.377 56.400 0.039 0.000 0.799 117 E CB -0.049 29.683 29.700 0.053 0.000 0.752 117 E HN 0.183 nan 8.360 nan 0.000 0.449 118 K N 1.179 121.500 120.400 -0.132 0.000 2.147 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 118 K C 2.357 178.803 176.600 -0.258 0.000 1.049 118 K CA 1.404 57.477 56.287 -0.358 0.000 0.936 118 K CB -0.054 31.881 32.500 -0.942 0.000 0.722 118 K HN 0.164 nan 8.250 nan 0.000 0.446 119 M N -1.351 118.224 119.600 -0.043 0.000 2.419 119 M HA -0.017 4.462 4.480 -0.000 0.000 0.264 119 M C 1.272 177.564 176.300 -0.014 0.000 1.082 119 M CA 1.457 56.840 55.300 0.139 0.000 1.119 119 M CB -0.136 32.663 32.600 0.331 0.000 1.398 119 M HN -0.151 nan 8.290 nan 0.000 0.453 120 T N 0.950 115.486 114.554 -0.030 0.000 2.737 120 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 120 T C 1.631 176.245 174.700 -0.143 0.000 1.038 120 T CA 1.961 64.019 62.100 -0.069 0.000 1.144 120 T CB -0.279 68.636 68.868 0.078 0.000 0.866 120 T HN 0.534 nan 8.240 nan 0.000 0.434 121 Q N 0.920 120.703 119.800 -0.029 0.000 1.943 121 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 121 Q C 2.136 178.109 176.000 -0.045 0.000 1.017 121 Q CA 1.989 57.798 55.803 0.010 0.000 0.874 121 Q CB -0.675 28.074 28.738 0.018 0.000 0.960 121 Q HN 0.534 nan 8.270 nan 0.000 0.417 122 I N -0.345 120.217 120.570 -0.013 0.000 2.118 122 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 122 I C 2.437 178.576 176.117 0.037 0.000 1.070 122 I CA 1.397 62.729 61.300 0.055 0.000 1.327 122 I CB -0.358 37.807 38.000 0.275 0.000 1.034 122 I HN 0.448 nan 8.210 nan 0.000 0.405 123 M N -0.558 119.030 119.600 -0.021 0.000 2.082 123 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 123 M C 2.419 178.551 176.300 -0.280 0.000 1.069 123 M CA 2.138 57.359 55.300 -0.131 0.000 1.102 123 M CB -1.025 31.323 32.600 -0.419 0.000 1.336 123 M HN 0.154 nan 8.290 nan 0.000 0.404 124 F N 0.427 120.231 119.950 -0.242 0.000 2.118 124 F HA -0.084 4.443 4.527 -0.000 0.000 0.293 124 F C 2.478 178.184 175.800 -0.157 0.000 1.102 124 F CA 1.164 58.977 58.000 -0.310 0.000 1.247 124 F CB -0.689 37.832 39.000 -0.798 0.000 1.017 124 F HN 0.243 nan 8.300 nan 0.000 0.475 125 E N -0.866 119.373 120.200 0.064 0.000 2.076 125 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 125 E C 2.015 178.613 176.600 -0.004 0.000 0.979 125 E CA 1.664 58.109 56.400 0.074 0.000 0.807 125 E CB -0.249 29.510 29.700 0.098 0.000 0.761 125 E HN 0.269 nan 8.360 nan 0.000 0.454 126 T N 0.129 114.628 114.554 -0.091 0.000 2.937 126 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 126 T C 1.070 175.531 174.700 -0.397 0.000 1.051 126 T CA 0.721 62.661 62.100 -0.265 0.000 1.141 126 T CB -0.036 68.602 68.868 -0.383 0.000 0.879 126 T HN 0.033 nan 8.240 nan 0.000 0.459 127 F N 0.933 120.906 119.950 0.039 0.000 2.721 127 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 127 F C 0.828 176.580 175.800 -0.080 0.000 1.096 127 F CA -1.031 56.958 58.000 -0.017 0.000 1.308 127 F CB -0.607 38.332 39.000 -0.101 0.000 1.086 127 F HN 0.039 nan 8.300 nan 0.000 0.587 128 N N 1.237 119.987 118.700 0.084 0.000 2.641 128 N HA -0.191 4.549 4.740 -0.000 0.000 0.267 128 N C -0.958 174.569 175.510 0.028 0.000 1.087 128 N CA 0.745 53.840 53.050 0.075 0.000 0.731 128 N CB -0.817 37.706 38.487 0.059 0.000 0.886 128 N HN 0.084 nan 8.380 nan 0.000 0.547 129 T N 2.070 116.627 114.554 0.005 0.000 2.806 129 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 129 T C -1.285 173.431 174.700 0.027 0.000 0.966 129 T CA -1.231 60.795 62.100 -0.125 0.000 1.060 129 T CB 1.607 70.240 68.868 -0.393 0.000 0.927 129 T HN 0.112 nan 8.240 nan 0.000 0.485 130 P HA 0.045 nan 4.420 nan 0.000 0.216 130 P C 0.077 177.386 177.300 0.016 0.000 1.150 130 P CA 0.859 63.932 63.100 -0.045 0.000 0.837 130 P CB 0.260 31.869 31.700 -0.151 0.000 0.786 131 A N -2.083 120.690 122.820 -0.079 0.000 2.586 131 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 131 A C -1.462 175.971 177.584 -0.251 0.000 1.062 131 A CA -0.533 51.456 52.037 -0.081 0.000 0.666 131 A CB 0.763 19.487 19.000 -0.459 0.000 1.281 131 A HN 0.039 nan 8.150 nan 0.000 0.421 132 M N -0.320 119.318 119.600 0.063 0.000 2.603 132 M HA 0.852 5.332 4.480 -0.000 0.000 0.275 132 M C -1.593 175.087 176.300 0.634 0.000 1.226 132 M CA -0.483 54.910 55.300 0.154 0.000 0.870 132 M CB 1.257 33.706 32.600 -0.253 0.000 1.716 132 M HN 1.251 nan 8.290 nan 0.000 0.482 133 Y N 0.363 120.985 120.300 0.536 0.000 2.562 133 Y HA 0.847 5.397 4.550 -0.000 0.000 0.345 133 Y C -1.907 174.119 175.900 0.210 0.000 1.045 133 Y CA -0.944 57.383 58.100 0.379 0.000 1.028 133 Y CB 2.318 41.044 38.460 0.444 0.000 1.297 133 Y HN 0.750 nan 8.280 nan 0.000 0.463 134 V N 4.451 124.156 119.914 -0.348 0.000 2.349 134 V HA 0.781 4.901 4.120 -0.000 0.000 0.284 134 V C -0.389 175.510 176.094 -0.325 0.000 1.014 134 V CA -0.620 61.553 62.300 -0.212 0.000 0.826 134 V CB 0.840 32.560 31.823 -0.172 0.000 1.009 134 V HN 0.883 nan 8.190 nan 0.000 0.431 135 A N 5.427 128.219 122.820 -0.046 0.000 2.312 135 A HA 0.844 5.163 4.320 -0.000 0.000 0.326 135 A C -0.232 177.311 177.584 -0.068 0.000 1.172 135 A CA -0.637 51.399 52.037 -0.003 0.000 0.821 135 A CB 0.604 19.693 19.000 0.149 0.000 1.166 135 A HN 0.789 nan 8.150 nan 0.000 0.493 136 I N 1.656 122.151 120.570 -0.125 0.000 2.752 136 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 136 I C 1.477 177.562 176.117 -0.053 0.000 1.188 136 I CA 0.293 61.526 61.300 -0.111 0.000 1.427 136 I CB 0.847 38.759 38.000 -0.146 0.000 1.365 136 I HN 0.888 nan 8.210 nan 0.000 0.585 137 Q N 4.287 124.059 119.800 -0.047 0.000 2.079 137 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 137 Q C 2.209 178.206 176.000 -0.005 0.000 0.974 137 Q CA 1.682 57.474 55.803 -0.017 0.000 0.840 137 Q CB -0.168 28.566 28.738 -0.007 0.000 0.898 137 Q HN 0.890 nan 8.270 nan 0.000 0.430 138 A N 0.413 123.225 122.820 -0.014 0.000 1.972 138 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 138 A C 2.298 179.899 177.584 0.028 0.000 1.169 138 A CA 1.227 53.269 52.037 0.007 0.000 0.635 138 A CB -0.626 18.373 19.000 -0.001 0.000 0.810 138 A HN 0.227 nan 8.150 nan 0.000 0.446 139 V N -0.443 119.494 119.914 0.039 0.000 2.626 139 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 139 V C 2.296 178.431 176.094 0.068 0.000 1.067 139 V CA 1.681 64.023 62.300 0.071 0.000 1.081 139 V CB -0.575 31.319 31.823 0.117 0.000 0.686 139 V HN 0.489 nan 8.190 nan 0.000 0.468 140 L N -0.720 120.523 121.223 0.034 0.000 2.209 140 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 140 L C 2.516 179.409 176.870 0.039 0.000 1.094 140 L CA 1.334 56.183 54.840 0.014 0.000 0.790 140 L CB -1.025 41.002 42.059 -0.053 0.000 0.932 140 L HN 0.177 nan 8.230 nan 0.000 0.447 141 S N 0.048 115.771 115.700 0.038 0.000 2.365 141 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 141 S C 1.947 176.575 174.600 0.047 0.000 1.039 141 S CA 1.557 59.784 58.200 0.044 0.000 1.033 141 S CB -0.500 62.722 63.200 0.035 0.000 0.887 141 S HN 0.284 nan 8.310 nan 0.000 0.447 142 L N 0.160 121.411 121.223 0.046 0.000 2.017 142 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 142 L C 2.091 178.967 176.870 0.011 0.000 1.073 142 L CA 1.709 56.565 54.840 0.026 0.000 0.745 142 L CB -0.716 41.356 42.059 0.022 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 Y N -0.049 120.227 120.300 -0.039 0.000 2.165 143 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 143 Y C 2.385 178.256 175.900 -0.048 0.000 1.155 143 Y CA 1.586 59.653 58.100 -0.055 0.000 1.164 143 Y CB -0.545 37.862 38.460 -0.088 0.000 0.978 143 Y HN 0.269 nan 8.280 nan 0.000 0.513 144 A N -1.113 121.808 122.820 0.168 0.000 2.121 144 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 144 A C 2.218 179.837 177.584 0.057 0.000 1.154 144 A CA 1.597 53.698 52.037 0.106 0.000 0.679 144 A CB -0.966 18.078 19.000 0.073 0.000 0.795 144 A HN 0.509 nan 8.150 nan 0.000 0.458 145 S N -2.023 113.692 115.700 0.024 0.000 2.548 145 S HA 0.398 4.867 4.470 -0.000 0.000 0.215 145 S C 1.161 175.744 174.600 -0.028 0.000 0.976 145 S CA 0.826 59.028 58.200 0.004 0.000 0.908 145 S CB -0.233 62.968 63.200 0.002 0.000 0.781 145 S HN 1.897 nan 8.310 nan 0.000 0.519 146 G N 1.148 109.906 108.800 -0.070 0.000 2.325 146 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 146 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 146 G C -0.301 174.485 174.900 -0.190 0.000 1.108 146 G CA -0.051 44.967 45.100 -0.136 0.000 0.881 146 G HN 0.786 nan 8.290 nan 0.000 0.494 147 R N -1.265 119.090 120.500 -0.241 0.000 2.739 147 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 147 R C 1.124 177.277 176.300 -0.244 0.000 1.010 147 R CA 0.015 56.001 56.100 -0.189 0.000 0.897 147 R CB 0.871 31.116 30.300 -0.092 0.000 1.236 147 R HN 0.317 nan 8.270 nan 0.000 0.466 148 T N -2.562 111.892 114.554 -0.168 0.000 2.966 148 T HA 0.221 4.571 4.350 -0.000 0.000 0.254 148 T C 0.028 174.705 174.700 -0.039 0.000 0.961 148 T CA 0.014 62.030 62.100 -0.140 0.000 0.915 148 T CB 0.540 69.306 68.868 -0.169 0.000 1.186 148 T HN 0.510 nan 8.240 nan 0.000 0.505 149 T N 0.878 115.433 114.554 0.002 0.000 2.893 149 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 149 T C 0.004 174.730 174.700 0.042 0.000 1.028 149 T CA -0.303 61.840 62.100 0.070 0.000 0.995 149 T CB 1.893 70.835 68.868 0.122 0.000 1.051 149 T HN 0.712 nan 8.240 nan 0.000 0.470 150 G N 0.673 109.500 108.800 0.045 0.000 2.356 150 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 150 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 150 G C -2.228 172.678 174.900 0.010 0.000 1.302 150 G CA -0.652 44.460 45.100 0.020 0.000 0.887 150 G HN 0.983 nan 8.290 nan 0.000 0.521 151 I N -0.384 120.184 120.570 -0.005 0.000 2.656 151 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 151 I C -1.003 175.114 176.117 0.001 0.000 1.144 151 I CA -1.026 60.267 61.300 -0.012 0.000 1.038 151 I CB 2.051 40.019 38.000 -0.054 0.000 1.244 151 I HN 0.513 nan 8.210 nan 0.000 0.420 152 V N 7.431 127.351 119.914 0.011 0.000 2.630 152 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 152 V C -0.130 175.976 176.094 0.020 0.000 1.046 152 V CA -0.655 61.656 62.300 0.018 0.000 0.934 152 V CB 1.790 33.626 31.823 0.022 0.000 1.003 152 V HN 0.680 nan 8.190 nan 0.000 0.451 153 M N 4.490 124.104 119.600 0.022 0.000 2.046 153 M HA 0.406 4.886 4.480 -0.000 0.000 0.309 153 M C -1.261 175.052 176.300 0.021 0.000 0.935 153 M CA -0.242 55.071 55.300 0.023 0.000 0.915 153 M CB 0.958 33.571 32.600 0.021 0.000 1.474 153 M HN 0.771 nan 8.290 nan 0.000 0.415 154 D N 2.825 123.246 120.400 0.034 0.000 2.349 154 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 154 D C -1.452 174.861 176.300 0.022 0.000 1.071 154 D CA 0.244 54.261 54.000 0.029 0.000 0.832 154 D CB 1.326 42.151 40.800 0.041 0.000 1.086 154 D HN 0.528 nan 8.370 nan 0.000 0.504 155 S N 2.360 118.056 115.700 -0.006 0.000 2.733 155 S HA 0.607 5.077 4.470 -0.000 0.000 0.307 155 S C 0.288 174.868 174.600 -0.034 0.000 1.127 155 S CA -0.581 57.606 58.200 -0.021 0.000 1.097 155 S CB 0.952 64.128 63.200 -0.039 0.000 1.003 155 S HN 0.577 nan 8.310 nan 0.000 0.477 156 G N 2.613 111.402 108.800 -0.018 0.000 3.329 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.180 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.180 156 G C 0.264 175.146 174.900 -0.030 0.000 1.640 156 G CA 0.112 45.198 45.100 -0.023 0.000 1.018 156 G HN 0.624 nan 8.290 nan 0.000 0.581 157 D N -2.230 118.158 120.400 -0.020 0.000 2.431 157 D HA 0.171 4.811 4.640 -0.000 0.000 0.227 157 D C 2.096 178.377 176.300 -0.031 0.000 1.030 157 D CA 0.957 54.943 54.000 -0.023 0.000 0.897 157 D CB 0.297 41.090 40.800 -0.011 0.000 1.058 157 D HN 0.376 nan 8.370 nan 0.000 0.500 158 G N -0.299 108.486 108.800 -0.024 0.000 2.848 158 G HA2 0.353 4.313 3.960 -0.000 0.000 0.213 158 G HA3 0.353 4.313 3.960 -0.000 0.000 0.213 158 G C -0.046 174.836 174.900 -0.030 0.000 1.101 158 G CA 0.091 45.169 45.100 -0.035 0.000 0.778 158 G HN 0.195 nan 8.290 nan 0.000 0.536 159 V N -0.495 119.411 119.914 -0.013 0.000 3.232 159 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 159 V C -1.434 174.654 176.094 -0.011 0.000 1.311 159 V CA -0.426 61.860 62.300 -0.023 0.000 1.061 159 V CB 2.376 34.209 31.823 0.017 0.000 1.085 159 V HN 0.028 nan 8.190 nan 0.000 0.447 160 T N 2.397 116.912 114.554 -0.066 0.000 2.886 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 160 T C -1.619 173.018 174.700 -0.104 0.000 1.012 160 T CA -0.295 61.779 62.100 -0.043 0.000 0.982 160 T CB 1.192 70.012 68.868 -0.080 0.000 1.018 160 T HN 0.800 nan 8.240 nan 0.000 0.451 161 H N 0.437 119.488 119.070 -0.031 0.000 2.895 161 H HA 0.601 5.157 4.556 -0.000 0.000 0.373 161 H C -0.257 175.054 175.328 -0.028 0.000 1.174 161 H CA -0.670 55.361 56.048 -0.028 0.000 1.144 161 H CB 1.605 31.356 29.762 -0.018 0.000 1.793 161 H HN 0.642 nan 8.280 nan 0.000 0.551 162 T N -0.052 114.566 114.554 0.107 0.000 2.771 162 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 162 T C -0.667 174.061 174.700 0.047 0.000 0.982 162 T CA -0.794 61.333 62.100 0.046 0.000 0.978 162 T CB 0.701 69.570 68.868 0.002 0.000 0.930 162 T HN 0.250 nan 8.240 nan 0.000 0.447 163 V N 5.502 125.431 119.914 0.025 0.000 2.409 163 V HA 0.430 4.549 4.120 -0.000 0.000 0.290 163 V C -2.539 173.556 176.094 0.002 0.000 1.017 163 V CA -2.158 60.151 62.300 0.015 0.000 0.841 163 V CB 1.747 33.579 31.823 0.015 0.000 1.003 163 V HN 0.773 nan 8.190 nan 0.000 0.426 164 P HA 0.462 nan 4.420 nan 0.000 0.281 164 P C -0.769 176.564 177.300 0.055 0.000 1.252 164 P CA -0.089 63.005 63.100 -0.010 0.000 0.778 164 P CB 0.764 32.428 31.700 -0.061 0.000 0.895 165 I N 3.955 124.574 120.570 0.082 0.000 2.418 165 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 165 I C -0.754 175.475 176.117 0.186 0.000 1.008 165 I CA -0.937 60.442 61.300 0.131 0.000 1.104 165 I CB 1.299 39.356 38.000 0.094 0.000 1.264 165 I HN 0.293 nan 8.210 nan 0.000 0.438 166 Y N 6.523 126.870 120.300 0.078 0.000 2.356 166 Y HA 0.322 4.872 4.550 -0.000 0.000 0.334 166 Y C 0.379 176.350 175.900 0.118 0.000 0.958 166 Y CA -1.278 56.868 58.100 0.076 0.000 1.196 166 Y CB 0.487 38.993 38.460 0.077 0.000 1.137 166 Y HN 0.622 nan 8.280 nan 0.000 0.485 167 E N 4.447 124.600 120.200 -0.077 0.000 2.389 167 E HA -0.220 4.130 4.350 -0.000 0.000 0.243 167 E C 1.003 177.483 176.600 -0.200 0.000 1.154 167 E CA 1.290 57.578 56.400 -0.187 0.000 0.723 167 E CB -1.513 27.926 29.700 -0.434 0.000 1.261 167 E HN 1.264 nan 8.360 nan 0.000 0.390 168 G N -0.868 107.819 108.800 -0.188 0.000 2.143 168 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 168 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 168 G C -0.339 174.263 174.900 -0.496 0.000 0.981 168 G CA 0.430 45.344 45.100 -0.309 0.000 0.665 168 G HN 0.238 nan 8.290 nan 0.000 0.528 169 Y N 0.321 120.590 120.300 -0.051 0.000 2.346 169 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 169 Y C 0.500 176.457 175.900 0.096 0.000 0.985 169 Y CA -0.693 57.285 58.100 -0.203 0.000 1.112 169 Y CB 1.699 39.887 38.460 -0.454 0.000 1.170 169 Y HN 0.503 nan 8.280 nan 0.000 0.447 170 A N 4.085 127.202 122.820 0.495 0.000 2.425 170 A HA 0.523 4.843 4.320 -0.000 0.000 0.249 170 A C -0.454 177.324 177.584 0.324 0.000 1.084 170 A CA -0.375 51.880 52.037 0.364 0.000 0.781 170 A CB 0.139 19.335 19.000 0.327 0.000 1.019 170 A HN 0.831 nan 8.150 nan 0.000 0.490 171 L N 4.089 125.424 121.223 0.187 0.000 2.314 171 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 171 L C -1.754 175.163 176.870 0.078 0.000 1.068 171 L CA -1.556 53.392 54.840 0.181 0.000 0.894 171 L CB 1.227 43.360 42.059 0.122 0.000 1.275 171 L HN 0.547 nan 8.230 nan 0.000 0.432 172 P HA -0.225 nan 4.420 nan 0.000 0.216 172 P C 1.458 178.823 177.300 0.109 0.000 1.150 172 P CA 1.342 64.528 63.100 0.144 0.000 0.843 172 P CB -0.070 31.734 31.700 0.174 0.000 0.787 173 H N -0.610 118.495 119.070 0.058 0.000 2.422 173 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 173 H C 1.394 176.741 175.328 0.030 0.000 1.098 173 H CA 1.717 57.788 56.048 0.038 0.000 1.315 173 H CB -1.108 28.671 29.762 0.028 0.000 1.382 173 H HN 0.097 nan 8.280 nan 0.000 0.523 174 A N 1.263 123.708 122.820 -0.626 0.000 2.308 174 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 174 A C 1.111 178.592 177.584 -0.171 0.000 1.216 174 A CA -0.495 51.314 52.037 -0.380 0.000 0.864 174 A CB -0.207 18.506 19.000 -0.479 0.000 0.902 174 A HN 0.239 nan 8.150 nan 0.000 0.499 175 I N 0.970 121.484 120.570 -0.093 0.000 2.588 175 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 175 I C -0.466 175.680 176.117 0.047 0.000 1.119 175 I CA 0.358 61.667 61.300 0.015 0.000 1.419 175 I CB 0.962 38.997 38.000 0.059 0.000 1.394 175 I HN 0.143 nan 8.210 nan 0.000 0.562 176 L N 6.464 127.728 121.223 0.068 0.000 2.408 176 L HA 0.559 4.898 4.340 -0.000 0.000 0.268 176 L C -0.444 176.381 176.870 -0.074 0.000 0.986 176 L CA -0.782 54.059 54.840 0.002 0.000 0.820 176 L CB 2.274 44.315 42.059 -0.030 0.000 1.303 176 L HN 0.560 nan 8.230 nan 0.000 0.411 177 R N 3.250 123.617 120.500 -0.222 0.000 2.562 177 R HA 0.793 5.132 4.340 -0.000 0.000 0.298 177 R C -2.017 174.098 176.300 -0.309 0.000 0.961 177 R CA -0.475 55.287 56.100 -0.564 0.000 0.881 177 R CB 1.690 31.682 30.300 -0.514 0.000 1.159 177 R HN 0.628 nan 8.270 nan 0.000 0.450 178 L N 3.322 124.361 121.223 -0.306 0.000 2.406 178 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 178 L C -1.234 175.538 176.870 -0.162 0.000 0.980 178 L CA -0.710 54.019 54.840 -0.184 0.000 0.831 178 L CB 2.221 44.188 42.059 -0.154 0.000 1.253 178 L HN 0.772 nan 8.230 nan 0.000 0.406 179 D N 5.381 125.707 120.400 -0.125 0.000 2.639 179 D HA 0.435 5.075 4.640 -0.000 0.000 0.233 179 D C -1.064 175.183 176.300 -0.088 0.000 1.161 179 D CA 0.209 54.150 54.000 -0.099 0.000 1.003 179 D CB 0.534 41.285 40.800 -0.082 0.000 1.034 179 D HN 0.174 nan 8.370 nan 0.000 0.514 180 L N 0.363 121.531 121.223 -0.091 0.000 2.795 180 L HA 0.729 5.069 4.340 -0.000 0.000 0.260 180 L C -1.786 175.038 176.870 -0.076 0.000 0.935 180 L CA -0.422 54.367 54.840 -0.085 0.000 0.985 180 L CB 1.072 43.069 42.059 -0.104 0.000 1.433 180 L HN 0.117 nan 8.230 nan 0.000 0.447 181 A N 2.974 125.761 122.820 -0.054 0.000 2.594 181 A HA 0.749 5.069 4.320 -0.000 0.000 0.307 181 A C 0.962 178.536 177.584 -0.017 0.000 1.203 181 A CA -0.158 51.856 52.037 -0.038 0.000 0.644 181 A CB 0.027 19.004 19.000 -0.039 0.000 1.349 181 A HN 1.504 nan 8.150 nan 0.000 0.510 182 G N -0.263 108.529 108.800 -0.012 0.000 2.596 182 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 182 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 182 G C 1.409 176.311 174.900 0.004 0.000 1.120 182 G CA 1.778 46.879 45.100 0.001 0.000 0.752 182 G HN 0.744 nan 8.290 nan 0.000 0.596 183 R N 0.047 120.536 120.500 -0.018 0.000 2.115 183 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 183 R C 2.225 178.517 176.300 -0.013 0.000 1.100 183 R CA 1.406 57.490 56.100 -0.028 0.000 0.980 183 R CB -0.155 30.108 30.300 -0.062 0.000 0.875 183 R HN 0.382 nan 8.270 nan 0.000 0.445 184 D N -0.136 120.256 120.400 -0.013 0.000 2.178 184 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 184 D C 1.340 177.667 176.300 0.046 0.000 0.980 184 D CA 0.851 54.849 54.000 -0.004 0.000 0.842 184 D CB 0.116 40.895 40.800 -0.035 0.000 0.948 184 D HN 0.086 nan 8.370 nan 0.000 0.472 185 L N 0.050 121.311 121.223 0.063 0.000 2.209 185 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 185 L C 2.232 179.168 176.870 0.110 0.000 1.094 185 L CA 1.337 56.252 54.840 0.126 0.000 0.790 185 L CB -0.614 41.534 42.059 0.149 0.000 0.932 185 L HN -0.004 nan 8.230 nan 0.000 0.447 186 T N -0.919 113.666 114.554 0.052 0.000 2.746 186 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 186 T C 1.415 176.104 174.700 -0.017 0.000 1.039 186 T CA 1.471 63.569 62.100 -0.003 0.000 1.142 186 T CB -0.173 68.679 68.868 -0.028 0.000 0.866 186 T HN 0.243 nan 8.240 nan 0.000 0.444 187 D N 0.054 120.464 120.400 0.017 0.000 2.117 187 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 187 D C 1.622 177.972 176.300 0.083 0.000 0.987 187 D CA 0.892 54.910 54.000 0.030 0.000 0.829 187 D CB -0.314 40.508 40.800 0.036 0.000 0.961 187 D HN 0.425 nan 8.370 nan 0.000 0.460 188 Y N 0.800 121.090 120.300 -0.017 0.000 2.395 188 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 188 Y C 1.949 177.846 175.900 -0.005 0.000 1.123 188 Y CA 0.482 58.581 58.100 -0.000 0.000 1.227 188 Y CB -0.240 38.230 38.460 0.017 0.000 1.012 188 Y HN -0.074 nan 8.280 nan 0.000 0.552 189 L N 0.303 121.476 121.223 -0.084 0.000 2.027 189 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 189 L C 2.517 179.283 176.870 -0.172 0.000 1.074 189 L CA 2.288 57.025 54.840 -0.172 0.000 0.745 189 L CB -0.743 41.254 42.059 -0.104 0.000 0.898 189 L HN 0.381 nan 8.230 nan 0.000 0.433 190 M N -0.833 118.677 119.600 -0.150 0.000 2.159 190 M HA -0.258 4.222 4.480 -0.000 0.000 0.263 190 M C 2.326 178.627 176.300 0.002 0.000 1.063 190 M CA 1.971 57.191 55.300 -0.132 0.000 1.110 190 M CB -0.168 32.344 32.600 -0.146 0.000 1.374 190 M HN 0.256 nan 8.290 nan 0.000 0.411 191 K N 0.634 121.014 120.400 -0.033 0.000 2.025 191 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 191 K C 1.883 178.440 176.600 -0.071 0.000 1.049 191 K CA 1.834 58.109 56.287 -0.019 0.000 0.933 191 K CB -0.397 32.099 32.500 -0.005 0.000 0.714 191 K HN 0.667 nan 8.250 nan 0.000 0.438 192 I N -1.309 119.138 120.570 -0.205 0.000 2.394 192 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 192 I C 1.892 177.985 176.117 -0.041 0.000 1.136 192 I CA 0.810 61.996 61.300 -0.191 0.000 1.425 192 I CB -0.321 37.455 38.000 -0.373 0.000 1.079 192 I HN 0.024 nan 8.210 nan 0.000 0.425 193 L N 1.474 122.728 121.223 0.052 0.000 2.056 193 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 193 L C 2.616 179.724 176.870 0.397 0.000 1.078 193 L CA 2.062 57.083 54.840 0.303 0.000 0.749 193 L CB -1.037 41.218 42.059 0.327 0.000 0.901 193 L HN 0.248 nan 8.230 nan 0.000 0.433 194 T N -1.166 113.556 114.554 0.281 0.000 2.915 194 T HA -0.133 4.216 4.350 -0.000 0.000 0.269 194 T C 1.699 176.425 174.700 0.044 0.000 1.071 194 T CA 0.982 63.189 62.100 0.178 0.000 1.132 194 T CB -0.051 68.922 68.868 0.174 0.000 0.878 194 T HN 0.396 nan 8.240 nan 0.000 0.479 195 E N 0.730 120.939 120.200 0.014 0.000 2.150 195 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 195 E C 1.972 178.524 176.600 -0.081 0.000 0.985 195 E CA 0.500 56.879 56.400 -0.034 0.000 0.814 195 E CB -0.030 29.644 29.700 -0.044 0.000 0.752 195 E HN 0.232 nan 8.360 nan 0.000 0.466 196 R N 0.277 120.706 120.500 -0.119 0.000 2.391 196 R HA 0.002 4.341 4.340 -0.000 0.000 0.225 196 R C 0.267 176.330 176.300 -0.394 0.000 1.079 196 R CA 0.464 56.409 56.100 -0.258 0.000 1.147 196 R CB -0.484 29.640 30.300 -0.293 0.000 1.103 196 R HN 0.201 nan 8.270 nan 0.000 0.499 197 G N 0.624 109.284 108.800 -0.232 0.000 2.338 197 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.296 197 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.296 197 G C -0.666 174.096 174.900 -0.229 0.000 1.040 197 G CA 0.231 45.212 45.100 -0.197 0.000 1.004 197 G HN 0.295 nan 8.290 nan 0.000 0.509 198 Y N -0.238 120.009 120.300 -0.087 0.000 2.568 198 Y HA 0.706 5.256 4.550 -0.000 0.000 0.327 198 Y C 0.812 176.549 175.900 -0.271 0.000 1.163 198 Y CA -1.385 56.596 58.100 -0.197 0.000 1.219 198 Y CB 2.155 40.488 38.460 -0.211 0.000 1.308 198 Y HN 0.187 nan 8.280 nan 0.000 0.503 199 S N 1.488 117.009 115.700 -0.299 0.000 2.789 199 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 199 S C -1.223 173.035 174.600 -0.569 0.000 1.153 199 S CA -0.545 57.482 58.200 -0.288 0.000 1.084 199 S CB -0.169 62.939 63.200 -0.153 0.000 1.036 199 S HN 0.397 nan 8.310 nan 0.000 0.484 200 F N 2.208 122.175 119.950 0.029 0.000 2.848 200 F HA 0.206 4.733 4.527 -0.000 0.000 0.321 200 F C 1.996 177.800 175.800 0.008 0.000 1.281 200 F CA -0.722 57.281 58.000 0.005 0.000 1.209 200 F CB -0.074 38.920 39.000 -0.010 0.000 1.152 200 F HN 0.591 nan 8.300 nan 0.000 0.521 201 T N -4.249 110.339 114.554 0.057 0.000 3.023 201 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 201 T C 0.925 175.662 174.700 0.061 0.000 1.093 201 T CA 0.729 62.862 62.100 0.055 0.000 1.129 201 T CB -0.222 68.654 68.868 0.013 0.000 0.899 201 T HN 0.118 nan 8.240 nan 0.000 0.491 202 T N 2.767 117.362 114.554 0.069 0.000 2.963 202 T HA 0.412 4.762 4.350 -0.000 0.000 0.343 202 T C 0.948 175.685 174.700 0.061 0.000 1.146 202 T CA -0.034 62.099 62.100 0.056 0.000 1.016 202 T CB 0.985 69.877 68.868 0.040 0.000 1.046 202 T HN 0.454 nan 8.240 nan 0.000 0.496 203 T N 2.700 117.286 114.554 0.054 0.000 11.097 203 T HA -0.435 3.915 4.350 -0.000 0.000 0.403 203 T C 2.105 176.831 174.700 0.044 0.000 1.451 203 T CA 2.041 64.168 62.100 0.046 0.000 2.349 203 T CB -1.460 67.429 68.868 0.035 0.000 2.818 203 T HN 0.740 nan 8.240 nan 0.000 0.965 204 A N 2.674 125.520 122.820 0.043 0.000 1.851 204 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 204 A C 2.196 179.810 177.584 0.050 0.000 1.195 204 A CA 2.710 54.770 52.037 0.040 0.000 0.622 204 A CB -0.929 18.095 19.000 0.040 0.000 0.831 204 A HN 0.987 nan 8.150 nan 0.000 0.444 205 E N -0.743 119.505 120.200 0.079 0.000 2.510 205 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 205 E C 1.813 178.472 176.600 0.099 0.000 1.072 205 E CA 0.629 57.103 56.400 0.124 0.000 0.883 205 E CB -0.233 29.585 29.700 0.197 0.000 0.818 205 E HN 0.517 nan 8.360 nan 0.000 0.548 206 R N 0.804 121.334 120.500 0.051 0.000 2.153 206 R HA -0.033 4.306 4.340 -0.000 0.000 0.218 206 R C 1.351 177.613 176.300 -0.063 0.000 1.072 206 R CA 0.721 56.817 56.100 -0.006 0.000 0.990 206 R CB 0.150 30.461 30.300 0.019 0.000 0.889 206 R HN 0.153 nan 8.270 nan 0.000 0.452 207 E N 0.438 120.620 120.200 -0.030 0.000 2.502 207 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 207 E C 1.300 177.859 176.600 -0.068 0.000 1.062 207 E CA 0.139 56.517 56.400 -0.037 0.000 0.867 207 E CB 0.112 29.811 29.700 -0.002 0.000 0.888 207 E HN 0.233 nan 8.360 nan 0.000 0.510 208 I N -0.047 120.468 120.570 -0.092 0.000 3.419 208 I HA -0.155 4.015 4.170 -0.000 0.000 0.286 208 I C 2.048 177.971 176.117 -0.324 0.000 1.268 208 I CA 0.278 61.504 61.300 -0.125 0.000 1.414 208 I CB 0.269 38.275 38.000 0.010 0.000 1.074 208 I HN -0.053 nan 8.210 nan 0.000 0.457 209 V N -1.632 118.031 119.914 -0.419 0.000 2.548 209 V HA -0.140 3.979 4.120 -0.000 0.000 0.249 209 V C 2.558 178.485 176.094 -0.278 0.000 1.055 209 V CA 1.268 63.282 62.300 -0.476 0.000 1.065 209 V CB -1.090 30.413 31.823 -0.533 0.000 0.681 209 V HN 0.335 nan 8.190 nan 0.000 0.462 210 R N 1.135 121.527 120.500 -0.181 0.000 2.103 210 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 210 R C 1.945 178.187 176.300 -0.097 0.000 1.142 210 R CA 2.676 58.715 56.100 -0.101 0.000 0.960 210 R CB -0.467 29.796 30.300 -0.061 0.000 0.858 210 R HN 0.674 nan 8.270 nan 0.000 0.439 211 D N -0.300 120.024 120.400 -0.125 0.000 2.183 211 D HA -0.062 4.577 4.640 -0.000 0.000 0.203 211 D C 1.839 178.034 176.300 -0.176 0.000 0.969 211 D CA 1.012 54.958 54.000 -0.089 0.000 0.842 211 D CB 0.045 40.841 40.800 -0.007 0.000 0.957 211 D HN 0.271 nan 8.370 nan 0.000 0.484 212 I N 0.753 121.085 120.570 -0.398 0.000 2.179 212 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 212 I C 2.345 178.399 176.117 -0.105 0.000 1.088 212 I CA 1.040 62.121 61.300 -0.365 0.000 1.357 212 I CB -0.189 37.531 38.000 -0.467 0.000 1.051 212 I HN -0.070 nan 8.210 nan 0.000 0.409 213 K N 1.158 121.508 120.400 -0.084 0.000 2.009 213 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 213 K C 1.958 178.631 176.600 0.123 0.000 1.049 213 K CA 1.950 58.256 56.287 0.031 0.000 0.929 213 K CB -0.037 32.479 32.500 0.028 0.000 0.714 213 K HN 0.361 nan 8.250 nan 0.000 0.440 214 E N -0.304 119.935 120.200 0.065 0.000 2.216 214 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 214 E C 1.801 178.466 176.600 0.108 0.000 0.988 214 E CA 0.812 57.260 56.400 0.081 0.000 0.834 214 E CB 0.234 29.943 29.700 0.015 0.000 0.772 214 E HN 0.126 nan 8.360 nan 0.000 0.479 215 K N -0.061 120.400 120.400 0.102 0.000 2.262 215 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 215 K C 1.470 178.181 176.600 0.185 0.000 1.049 215 K CA 0.547 56.919 56.287 0.143 0.000 0.979 215 K CB 0.479 33.088 32.500 0.182 0.000 0.773 215 K HN 0.026 nan 8.250 nan 0.000 0.474 216 L N -0.991 120.339 121.223 0.178 0.000 2.717 216 L HA 0.233 4.573 4.340 -0.000 0.000 0.239 216 L C 0.262 177.294 176.870 0.271 0.000 1.086 216 L CA -0.406 54.551 54.840 0.196 0.000 0.897 216 L CB 0.443 42.565 42.059 0.105 0.000 1.214 216 L HN -0.055 nan 8.230 nan 0.000 0.508 217 C N 0.691 120.144 119.300 0.254 0.000 2.700 217 C HA 0.231 4.690 4.460 -0.000 0.000 0.397 217 C C -0.184 175.073 174.990 0.445 0.000 1.301 217 C CA 0.263 59.433 59.018 0.254 0.000 2.219 217 C CB -0.426 27.376 27.740 0.102 0.000 2.699 217 C HN 0.177 nan 8.230 nan 0.000 0.669 218 Y N -0.486 119.830 120.300 0.027 0.000 2.581 218 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 218 Y C -0.250 175.667 175.900 0.028 0.000 1.108 218 Y CA -0.917 57.231 58.100 0.079 0.000 1.033 218 Y CB 1.270 39.812 38.460 0.137 0.000 1.318 218 Y HN 0.351 nan 8.280 nan 0.000 0.459 219 V N 2.280 122.287 119.914 0.155 0.000 2.459 219 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 219 V C -0.027 176.135 176.094 0.113 0.000 1.029 219 V CA -1.000 61.370 62.300 0.116 0.000 0.874 219 V CB 1.297 33.179 31.823 0.099 0.000 0.985 219 V HN 0.870 nan 8.190 nan 0.000 0.438 220 A N 4.131 127.013 122.820 0.104 0.000 2.316 220 A HA 0.618 4.938 4.320 -0.000 0.000 0.284 220 A C 0.876 178.416 177.584 -0.074 0.000 1.115 220 A CA -0.361 51.673 52.037 -0.006 0.000 0.812 220 A CB 0.592 19.554 19.000 -0.063 0.000 1.064 220 A HN 0.914 nan 8.150 nan 0.000 0.489 221 L N 0.277 121.443 121.223 -0.095 0.000 2.095 221 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 221 L C 0.220 177.018 176.870 -0.119 0.000 1.080 221 L CA 1.114 55.885 54.840 -0.116 0.000 0.759 221 L CB 0.224 42.230 42.059 -0.087 0.000 0.914 221 L HN 0.698 nan 8.230 nan 0.000 0.439 222 D N -1.151 119.189 120.400 -0.100 0.000 2.408 222 D HA 0.038 4.678 4.640 -0.000 0.000 0.261 222 D C 0.614 176.884 176.300 -0.050 0.000 1.190 222 D CA -0.401 53.557 54.000 -0.071 0.000 0.910 222 D CB 1.146 41.901 40.800 -0.075 0.000 1.097 222 D HN -0.059 nan 8.370 nan 0.000 0.522 223 F N 3.359 123.232 119.950 -0.128 0.000 2.063 223 F HA -0.269 4.257 4.527 -0.000 0.000 0.297 223 F C 2.088 177.863 175.800 -0.041 0.000 1.099 223 F CA 2.343 60.307 58.000 -0.061 0.000 1.220 223 F CB -0.011 39.035 39.000 0.077 0.000 0.972 223 F HN 0.523 nan 8.300 nan 0.000 0.487 224 E N -0.493 119.675 120.200 -0.054 0.000 2.021 224 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 224 E C 2.241 178.744 176.600 -0.161 0.000 1.015 224 E CA 1.581 57.912 56.400 -0.115 0.000 0.824 224 E CB -0.687 29.014 29.700 0.001 0.000 0.762 224 E HN 0.508 nan 8.360 nan 0.000 0.454 225 Q N -0.061 119.661 119.800 -0.128 0.000 2.500 225 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 225 Q C 1.486 177.365 176.000 -0.202 0.000 0.974 225 Q CA 1.031 56.755 55.803 -0.132 0.000 0.918 225 Q CB 0.203 28.883 28.738 -0.097 0.000 0.980 225 Q HN 0.280 nan 8.270 nan 0.000 0.505 226 E N -0.639 119.365 120.200 -0.327 0.000 2.230 226 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 226 E C 1.683 177.985 176.600 -0.496 0.000 0.987 226 E CA 0.536 56.614 56.400 -0.536 0.000 0.841 226 E CB 0.156 29.298 29.700 -0.930 0.000 0.783 226 E HN 0.172 nan 8.360 nan 0.000 0.481 227 M N -0.140 119.242 119.600 -0.364 0.000 2.175 227 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 227 M C 1.975 178.250 176.300 -0.042 0.000 1.063 227 M CA 1.363 56.617 55.300 -0.078 0.000 1.119 227 M CB -0.787 31.673 32.600 -0.233 0.000 1.377 227 M HN 0.236 nan 8.290 nan 0.000 0.415 228 A N -0.985 121.782 122.820 -0.089 0.000 2.208 228 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 228 A C 1.270 178.824 177.584 -0.049 0.000 1.161 228 A CA 0.786 52.791 52.037 -0.055 0.000 0.782 228 A CB -0.515 18.451 19.000 -0.057 0.000 0.816 228 A HN 0.406 nan 8.150 nan 0.000 0.477 229 T N -0.198 114.312 114.554 -0.073 0.000 3.242 229 T HA 0.570 4.920 4.350 -0.000 0.000 0.253 229 T C 0.805 175.495 174.700 -0.017 0.000 0.946 229 T CA 0.490 62.554 62.100 -0.061 0.000 0.944 229 T CB 0.445 69.253 68.868 -0.100 0.000 1.122 229 T HN 0.465 nan 8.240 nan 0.000 0.546 230 A N 0.710 123.554 122.820 0.039 0.000 1.786 230 A HA 0.742 5.062 4.320 -0.000 0.000 0.208 230 A C 2.122 179.730 177.584 0.039 0.000 1.787 230 A CA 0.548 52.647 52.037 0.104 0.000 1.125 230 A CB -0.885 18.231 19.000 0.193 0.000 1.082 230 A HN 0.417 nan 8.150 nan 0.000 0.534 231 A N 0.964 123.795 122.820 0.018 0.000 2.024 231 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 231 A C 1.747 179.330 177.584 -0.002 0.000 1.164 231 A CA 1.947 53.985 52.037 0.002 0.000 0.643 231 A CB -0.893 18.102 19.000 -0.008 0.000 0.806 231 A HN 1.205 nan 8.150 nan 0.000 0.451 232 S N -0.055 115.641 115.700 -0.005 0.000 3.149 232 S HA 0.358 4.828 4.470 -0.000 0.000 0.228 232 S C 0.867 175.466 174.600 -0.002 0.000 1.393 232 S CA 0.165 58.361 58.200 -0.007 0.000 1.224 232 S CB -0.154 63.038 63.200 -0.014 0.000 1.112 232 S HN 0.365 nan 8.310 nan 0.000 0.502 233 S N 2.980 118.682 115.700 0.003 0.000 2.532 233 S HA -0.200 4.270 4.470 -0.000 0.000 0.254 233 S C 1.771 176.373 174.600 0.004 0.000 1.196 233 S CA 1.485 59.689 58.200 0.007 0.000 1.786 233 S CB -1.025 62.179 63.200 0.007 0.000 1.079 233 S HN 1.026 nan 8.310 nan 0.000 0.389 234 S N 0.715 116.417 115.700 0.003 0.000 4.158 234 S HA -0.297 4.173 4.470 -0.000 0.000 0.537 234 S C 1.406 176.008 174.600 0.004 0.000 1.791 234 S CA 1.624 59.826 58.200 0.003 0.000 4.169 234 S CB -1.754 61.447 63.200 0.002 0.000 0.780 234 S HN 0.561 nan 8.310 nan 0.000 0.454 235 S N 1.916 117.617 115.700 0.002 0.000 2.593 235 S HA 0.329 4.798 4.470 -0.000 0.000 0.217 235 S C 1.321 175.915 174.600 -0.010 0.000 0.966 235 S CA 0.456 58.656 58.200 -0.000 0.000 0.914 235 S CB -0.164 63.037 63.200 0.003 0.000 0.776 235 S HN 0.394 nan 8.310 nan 0.000 0.523 236 L N 0.919 122.138 121.223 -0.006 0.000 2.354 236 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 236 L C 0.787 177.647 176.870 -0.018 0.000 1.091 236 L CA 0.941 55.772 54.840 -0.015 0.000 0.828 236 L CB -0.831 41.243 42.059 0.025 0.000 0.973 236 L HN 0.272 nan 8.230 nan 0.000 0.461 237 E N 1.542 121.742 120.200 -0.000 0.000 2.289 237 E HA 0.287 4.636 4.350 -0.000 0.000 0.278 237 E C -0.453 176.152 176.600 0.010 0.000 1.032 237 E CA -0.029 56.376 56.400 0.008 0.000 0.854 237 E CB 1.685 31.398 29.700 0.021 0.000 1.046 237 E HN -0.073 nan 8.360 nan 0.000 0.409 238 K N 0.472 120.882 120.400 0.017 0.000 2.340 238 K HA 0.460 4.780 4.320 -0.000 0.000 0.244 238 K C -0.797 175.839 176.600 0.059 0.000 0.973 238 K CA -0.598 55.709 56.287 0.033 0.000 0.828 238 K CB 1.972 34.493 32.500 0.035 0.000 1.226 238 K HN 0.232 nan 8.250 nan 0.000 0.437 239 S N 0.716 116.453 115.700 0.061 0.000 2.501 239 S HA 0.492 4.961 4.470 -0.000 0.000 0.301 239 S C -1.563 173.097 174.600 0.100 0.000 1.096 239 S CA -0.600 57.646 58.200 0.076 0.000 1.063 239 S CB 0.648 63.871 63.200 0.040 0.000 1.042 239 S HN 0.442 nan 8.310 nan 0.000 0.494 240 Y N 1.490 121.784 120.300 -0.010 0.000 2.446 240 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 240 Y C -0.143 175.748 175.900 -0.015 0.000 0.984 240 Y CA -0.601 57.493 58.100 -0.010 0.000 1.058 240 Y CB 1.236 39.688 38.460 -0.013 0.000 1.220 240 Y HN 0.611 nan 8.280 nan 0.000 0.455 241 E N 5.753 125.830 120.200 -0.206 0.000 2.134 241 E HA 0.270 4.619 4.350 -0.000 0.000 0.278 241 E C -1.165 175.466 176.600 0.051 0.000 0.959 241 E CA -0.702 55.647 56.400 -0.084 0.000 0.783 241 E CB 0.793 30.389 29.700 -0.173 0.000 1.095 241 E HN 0.570 nan 8.360 nan 0.000 0.399 242 L N 6.320 127.600 121.223 0.095 0.000 2.461 242 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 242 L C -1.070 175.836 176.870 0.061 0.000 1.197 242 L CA -1.223 53.683 54.840 0.111 0.000 0.836 242 L CB -0.179 41.918 42.059 0.064 0.000 1.105 242 L HN 0.549 nan 8.230 nan 0.000 0.477 243 P HA -0.273 nan 4.420 nan 0.000 0.217 243 P C 1.060 178.375 177.300 0.025 0.000 1.162 243 P CA 1.389 64.514 63.100 0.042 0.000 0.901 243 P CB 0.067 31.798 31.700 0.051 0.000 0.793 244 D N -0.433 119.984 120.400 0.027 0.000 2.397 244 D HA -0.180 4.460 4.640 -0.000 0.000 0.219 244 D C 1.590 177.894 176.300 0.007 0.000 0.975 244 D CA 1.743 55.752 54.000 0.014 0.000 0.940 244 D CB -0.699 40.108 40.800 0.011 0.000 0.884 244 D HN 0.330 nan 8.370 nan 0.000 0.505 245 G N -0.057 108.747 108.800 0.006 0.000 2.336 245 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.233 245 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.233 245 G C 0.427 175.326 174.900 -0.002 0.000 1.053 245 G CA 0.357 45.456 45.100 -0.002 0.000 0.625 245 G HN 0.481 nan 8.290 nan 0.000 0.511 246 Q N 0.462 120.263 119.800 0.002 0.000 2.539 246 Q HA 0.430 4.770 4.340 -0.000 0.000 0.268 246 Q C 0.117 176.121 176.000 0.007 0.000 1.109 246 Q CA 0.480 56.285 55.803 0.003 0.000 0.968 246 Q CB 1.229 29.964 28.738 -0.006 0.000 1.309 246 Q HN 0.562 nan 8.270 nan 0.000 0.497 247 V N 2.421 122.343 119.914 0.014 0.000 2.815 247 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 247 V C -0.457 175.646 176.094 0.015 0.000 1.064 247 V CA -0.632 61.681 62.300 0.022 0.000 0.952 247 V CB 1.919 33.758 31.823 0.027 0.000 1.020 247 V HN 0.621 nan 8.190 nan 0.000 0.439 248 I N 3.458 124.033 120.570 0.009 0.000 2.603 248 I HA 0.560 4.730 4.170 -0.000 0.000 0.300 248 I C -0.441 175.706 176.117 0.050 0.000 1.017 248 I CA -0.349 60.892 61.300 -0.099 0.000 1.098 248 I CB 2.488 40.425 38.000 -0.106 0.000 1.279 248 I HN 0.488 nan 8.210 nan 0.000 0.437 249 T N 5.950 120.591 114.554 0.144 0.000 2.881 249 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 249 T C -0.621 174.175 174.700 0.161 0.000 1.000 249 T CA -0.349 61.834 62.100 0.138 0.000 0.978 249 T CB 1.523 70.466 68.868 0.126 0.000 0.997 249 T HN 0.192 nan 8.240 nan 0.000 0.443 250 I N 1.915 122.539 120.570 0.090 0.000 2.498 250 I HA 0.687 4.857 4.170 -0.000 0.000 0.290 250 I C 0.827 176.954 176.117 0.018 0.000 1.032 250 I CA -0.217 61.118 61.300 0.058 0.000 1.073 250 I CB 2.169 40.185 38.000 0.027 0.000 1.251 250 I HN 0.829 nan 8.210 nan 0.000 0.426 251 G N 3.102 111.898 108.800 -0.008 0.000 2.710 251 G HA2 0.029 3.989 3.960 -0.000 0.000 0.198 251 G HA3 0.029 3.989 3.960 -0.000 0.000 0.198 251 G C 0.831 175.671 174.900 -0.100 0.000 1.797 251 G CA 0.256 45.340 45.100 -0.027 0.000 0.759 251 G HN 0.563 nan 8.290 nan 0.000 0.808 252 N N 1.439 120.053 118.700 -0.143 0.000 2.364 252 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 252 N C 1.493 176.613 175.510 -0.651 0.000 1.022 252 N CA 1.858 54.670 53.050 -0.396 0.000 0.883 252 N CB -0.397 37.951 38.487 -0.232 0.000 0.965 252 N HN 0.547 nan 8.380 nan 0.000 0.438 253 E N 0.521 120.533 120.200 -0.313 0.000 2.097 253 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 253 E C 2.082 178.555 176.600 -0.210 0.000 1.000 253 E CA 1.388 57.649 56.400 -0.232 0.000 0.804 253 E CB -0.145 29.482 29.700 -0.122 0.000 0.740 253 E HN 0.440 nan 8.360 nan 0.000 0.454 254 R N -0.162 120.232 120.500 -0.176 0.000 2.103 254 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 254 R C 2.272 178.586 176.300 0.023 0.000 1.142 254 R CA 1.938 58.003 56.100 -0.058 0.000 0.960 254 R CB -0.428 29.848 30.300 -0.039 0.000 0.858 254 R HN 0.370 nan 8.270 nan 0.000 0.439 255 F N -0.899 119.111 119.950 0.101 0.000 2.530 255 F HA 0.262 4.789 4.527 -0.000 0.000 0.292 255 F C 1.747 177.680 175.800 0.222 0.000 1.109 255 F CA -0.051 58.043 58.000 0.156 0.000 1.450 255 F CB -0.356 38.759 39.000 0.192 0.000 1.114 255 F HN -0.292 nan 8.300 nan 0.000 0.560 256 R N 0.137 120.605 120.500 -0.053 0.000 2.193 256 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 256 R C 2.262 178.730 176.300 0.279 0.000 1.110 256 R CA 1.174 57.421 56.100 0.246 0.000 0.988 256 R CB -1.072 29.292 30.300 0.106 0.000 0.871 256 R HN 0.532 nan 8.270 nan 0.000 0.458 257 C N 1.187 120.566 119.300 0.132 0.000 2.762 257 C HA 0.007 4.467 4.460 -0.000 0.000 0.288 257 C C -0.639 174.403 174.990 0.087 0.000 1.272 257 C CA 0.465 59.592 59.018 0.181 0.000 1.729 257 C CB -0.973 26.792 27.740 0.041 0.000 2.135 257 C HN 0.223 nan 8.230 nan 0.000 0.482 258 P HA -0.112 nan 4.420 nan 0.000 0.218 258 P C 1.286 178.541 177.300 -0.074 0.000 1.146 258 P CA 1.368 64.322 63.100 -0.243 0.000 0.813 258 P CB -0.348 30.966 31.700 -0.643 0.000 0.778 259 E N -0.425 119.736 120.200 -0.064 0.000 2.267 259 E HA -0.164 4.185 4.350 -0.000 0.000 0.197 259 E C 1.896 178.179 176.600 -0.529 0.000 0.998 259 E CA 1.164 57.402 56.400 -0.270 0.000 0.830 259 E CB -0.518 28.854 29.700 -0.547 0.000 0.751 259 E HN 0.232 nan 8.360 nan 0.000 0.491 260 A N 0.557 123.152 122.820 -0.374 0.000 2.121 260 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 260 A C 2.230 179.632 177.584 -0.304 0.000 1.154 260 A CA 0.524 52.319 52.037 -0.403 0.000 0.679 260 A CB -0.390 18.397 19.000 -0.356 0.000 0.795 260 A HN 0.176 nan 8.150 nan 0.000 0.458 261 L N -2.239 118.827 121.223 -0.263 0.000 2.093 261 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 261 L C 2.166 178.733 176.870 -0.504 0.000 1.085 261 L CA 1.174 55.798 54.840 -0.360 0.000 0.755 261 L CB -0.350 41.469 42.059 -0.399 0.000 0.904 261 L HN 0.425 nan 8.230 nan 0.000 0.435 262 F N -0.652 119.201 119.950 -0.162 0.000 2.473 262 F HA 0.031 4.558 4.527 -0.000 0.000 0.294 262 F C 0.949 176.695 175.800 -0.090 0.000 1.103 262 F CA 0.355 58.308 58.000 -0.079 0.000 1.442 262 F CB 0.221 39.091 39.000 -0.217 0.000 1.097 262 F HN 0.037 nan 8.300 nan 0.000 0.547 263 Q N 0.537 120.229 119.800 -0.180 0.000 2.771 263 Q HA 0.233 4.573 4.340 -0.000 0.000 0.247 263 Q C -2.331 173.517 176.000 -0.253 0.000 0.986 263 Q CA -1.623 54.038 55.803 -0.236 0.000 0.713 263 Q CB 1.377 29.835 28.738 -0.466 0.000 1.241 263 Q HN 0.009 nan 8.270 nan 0.000 0.488 264 P HA -0.064 nan 4.420 nan 0.000 0.253 264 P C 0.832 178.105 177.300 -0.044 0.000 1.281 264 P CA 0.573 63.599 63.100 -0.123 0.000 0.792 264 P CB 0.336 31.968 31.700 -0.114 0.000 1.193 265 S N -1.550 114.168 115.700 0.030 0.000 2.406 265 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 265 S C 1.586 176.287 174.600 0.168 0.000 1.020 265 S CA 0.782 59.038 58.200 0.094 0.000 0.965 265 S CB -1.357 61.922 63.200 0.133 0.000 0.798 265 S HN -0.013 nan 8.310 nan 0.000 0.488 266 F N 2.261 122.134 119.950 -0.129 0.000 2.154 266 F HA 0.051 4.578 4.527 -0.000 0.000 0.301 266 F C 1.984 177.606 175.800 -0.296 0.000 1.087 266 F CA 0.217 58.111 58.000 -0.175 0.000 1.274 266 F CB -0.845 37.987 39.000 -0.279 0.000 1.009 266 F HN 0.193 nan 8.300 nan 0.000 0.485 267 L N -1.125 120.015 121.223 -0.139 0.000 2.599 267 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 267 L C 1.776 178.608 176.870 -0.062 0.000 1.141 267 L CA 0.830 55.553 54.840 -0.194 0.000 0.877 267 L CB -0.959 40.970 42.059 -0.217 0.000 1.009 267 L HN 0.411 nan 8.230 nan 0.000 0.447 268 G N 0.208 108.996 108.800 -0.019 0.000 2.141 268 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 268 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 268 G C 0.170 175.062 174.900 -0.013 0.000 0.982 268 G CA -0.133 44.964 45.100 -0.004 0.000 0.662 268 G HN 0.263 nan 8.290 nan 0.000 0.527 269 M N -0.171 119.414 119.600 -0.026 0.000 2.264 269 M HA 0.500 4.979 4.480 -0.000 0.000 0.352 269 M C 1.075 177.361 176.300 -0.023 0.000 1.173 269 M CA -0.631 54.650 55.300 -0.032 0.000 1.075 269 M CB 1.389 33.957 32.600 -0.054 0.000 1.621 269 M HN 0.005 nan 8.290 nan 0.000 0.457 270 E N 0.691 120.878 120.200 -0.022 0.000 2.418 270 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 270 E C -0.127 176.456 176.600 -0.027 0.000 1.026 270 E CA 0.367 56.757 56.400 -0.017 0.000 0.862 270 E CB 0.147 29.838 29.700 -0.014 0.000 0.799 270 E HN 0.550 nan 8.360 nan 0.000 0.518 271 S N 0.328 116.003 115.700 -0.042 0.000 2.568 271 S HA 0.011 4.480 4.470 -0.000 0.000 0.282 271 S C 0.414 174.977 174.600 -0.062 0.000 1.338 271 S CA -0.630 57.537 58.200 -0.056 0.000 1.045 271 S CB 0.541 63.697 63.200 -0.074 0.000 0.873 271 S HN 0.239 nan 8.310 nan 0.000 0.516 272 C N 2.559 121.817 119.300 -0.070 0.000 2.741 272 C HA 0.433 4.893 4.460 -0.000 0.000 0.403 272 C C 1.628 176.546 174.990 -0.119 0.000 1.282 272 C CA -0.369 58.592 59.018 -0.095 0.000 2.053 272 C CB -0.850 26.826 27.740 -0.105 0.000 2.731 272 C HN 0.970 nan 8.230 nan 0.000 0.680 273 G N 0.780 109.496 108.800 -0.139 0.000 2.547 273 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 273 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 273 G C 0.752 175.550 174.900 -0.169 0.000 1.211 273 G CA -0.525 44.504 45.100 -0.120 0.000 0.950 273 G HN 0.669 nan 8.290 nan 0.000 0.504 274 I N 0.631 121.076 120.570 -0.209 0.000 2.479 274 I HA -0.222 3.947 4.170 -0.000 0.000 0.258 274 I C 2.561 178.670 176.117 -0.013 0.000 1.165 274 I CA 1.547 62.737 61.300 -0.183 0.000 1.422 274 I CB -0.161 37.608 38.000 -0.385 0.000 1.087 274 I HN 0.677 nan 8.210 nan 0.000 0.441 275 H N -1.059 118.024 119.070 0.022 0.000 2.482 275 H HA 0.127 4.683 4.556 -0.000 0.000 0.286 275 H C 1.530 176.929 175.328 0.119 0.000 1.017 275 H CA 0.844 56.985 56.048 0.155 0.000 1.322 275 H CB -0.404 29.537 29.762 0.299 0.000 1.426 275 H HN 0.421 nan 8.280 nan 0.000 0.546 276 E N 0.707 120.699 120.200 -0.346 0.000 2.122 276 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 276 E C 1.792 178.396 176.600 0.005 0.000 0.977 276 E CA 0.912 57.194 56.400 -0.198 0.000 0.820 276 E CB 0.165 29.669 29.700 -0.325 0.000 0.770 276 E HN 0.425 nan 8.360 nan 0.000 0.462 277 T N 1.037 115.564 114.554 -0.044 0.000 2.737 277 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 277 T C 2.041 176.746 174.700 0.009 0.000 1.038 277 T CA 1.679 63.766 62.100 -0.022 0.000 1.144 277 T CB -0.420 68.410 68.868 -0.063 0.000 0.866 277 T HN 0.131 nan 8.240 nan 0.000 0.434 278 T N 2.044 116.613 114.554 0.026 0.000 2.624 278 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 278 T C 1.547 176.257 174.700 0.017 0.000 1.041 278 T CA 1.608 63.720 62.100 0.019 0.000 1.159 278 T CB -0.687 68.214 68.868 0.056 0.000 0.863 278 T HN 0.402 nan 8.240 nan 0.000 0.434 279 F N 2.081 122.002 119.950 -0.048 0.000 2.269 279 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 279 F C 1.832 177.609 175.800 -0.039 0.000 1.082 279 F CA 1.162 59.143 58.000 -0.032 0.000 1.360 279 F CB -0.447 38.575 39.000 0.037 0.000 1.041 279 F HN 0.206 nan 8.300 nan 0.000 0.512 280 N N -1.236 117.476 118.700 0.021 0.000 2.424 280 N HA -0.056 4.684 4.740 -0.000 0.000 0.178 280 N C 1.667 177.103 175.510 -0.125 0.000 1.060 280 N CA 0.593 53.605 53.050 -0.063 0.000 0.901 280 N CB 0.123 38.626 38.487 0.027 0.000 0.979 280 N HN 0.135 nan 8.380 nan 0.000 0.451 281 S N 1.086 116.714 115.700 -0.121 0.000 2.348 281 S HA 0.066 4.535 4.470 -0.000 0.000 0.219 281 S C 1.921 176.411 174.600 -0.184 0.000 1.033 281 S CA 0.402 58.523 58.200 -0.133 0.000 0.974 281 S CB -0.036 63.103 63.200 -0.102 0.000 0.868 281 S HN 0.206 nan 8.310 nan 0.000 0.459 282 I N 1.877 122.302 120.570 -0.242 0.000 2.181 282 I HA -0.267 3.902 4.170 -0.000 0.000 0.247 282 I C 2.108 178.061 176.117 -0.273 0.000 1.081 282 I CA 1.173 62.289 61.300 -0.307 0.000 1.340 282 I CB -0.262 37.429 38.000 -0.517 0.000 1.036 282 I HN 0.310 nan 8.210 nan 0.000 0.417 283 M N -0.350 119.050 119.600 -0.333 0.000 2.557 283 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 283 M C 1.825 178.048 176.300 -0.128 0.000 1.086 283 M CA 1.394 56.538 55.300 -0.259 0.000 1.096 283 M CB -0.743 31.638 32.600 -0.365 0.000 1.424 283 M HN 0.193 nan 8.290 nan 0.000 0.488 284 K N -0.915 119.421 120.400 -0.107 0.000 2.393 284 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 284 K C 0.530 177.147 176.600 0.029 0.000 1.026 284 K CA -0.126 56.143 56.287 -0.031 0.000 1.064 284 K CB 0.486 32.955 32.500 -0.053 0.000 0.833 284 K HN 0.267 nan 8.250 nan 0.000 0.521 285 C N 1.266 120.552 119.300 -0.023 0.000 2.396 285 C HA 0.160 4.620 4.460 -0.000 0.000 0.359 285 C C 0.617 175.619 174.990 0.020 0.000 1.307 285 C CA -1.319 57.718 59.018 0.032 0.000 2.392 285 C CB 0.548 28.260 27.740 -0.045 0.000 2.245 285 C HN 0.395 nan 8.230 nan 0.000 0.615 286 D N 0.742 121.148 120.400 0.010 0.000 2.531 286 D HA -0.033 4.607 4.640 -0.000 0.000 0.239 286 D C 1.168 177.435 176.300 -0.055 0.000 1.144 286 D CA 0.404 54.378 54.000 -0.042 0.000 0.869 286 D CB 0.934 41.669 40.800 -0.107 0.000 1.160 286 D HN 0.352 nan 8.370 nan 0.000 0.484 287 V N 4.106 123.996 119.914 -0.040 0.000 2.439 287 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 287 V C 1.588 177.660 176.094 -0.037 0.000 1.074 287 V CA 1.887 64.169 62.300 -0.029 0.000 1.076 287 V CB -0.234 31.576 31.823 -0.022 0.000 0.664 287 V HN 0.622 nan 8.190 nan 0.000 0.461 288 D N -0.441 119.921 120.400 -0.064 0.000 2.328 288 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 288 D C 1.563 177.803 176.300 -0.099 0.000 1.072 288 D CA 0.626 54.584 54.000 -0.069 0.000 0.850 288 D CB 0.350 41.105 40.800 -0.074 0.000 0.922 288 D HN 0.632 nan 8.370 nan 0.000 0.516 289 I N -3.133 117.365 120.570 -0.120 0.000 4.288 289 I HA 0.188 4.357 4.170 -0.000 0.000 0.331 289 I C 1.919 178.011 176.117 -0.041 0.000 1.322 289 I CA -0.403 60.825 61.300 -0.120 0.000 1.149 289 I CB 0.182 38.038 38.000 -0.240 0.000 1.112 289 I HN -0.288 nan 8.210 nan 0.000 0.403 290 R N 2.977 123.468 120.500 -0.015 0.000 2.119 290 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 290 R C 2.171 178.571 176.300 0.166 0.000 1.146 290 R CA 2.130 58.255 56.100 0.042 0.000 0.962 290 R CB -0.440 29.912 30.300 0.086 0.000 0.863 290 R HN 0.486 nan 8.270 nan 0.000 0.442 291 K N 0.616 121.096 120.400 0.134 0.000 2.280 291 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 291 K C 0.929 177.608 176.600 0.131 0.000 1.047 291 K CA 1.503 57.880 56.287 0.151 0.000 0.942 291 K CB -0.083 32.457 32.500 0.068 0.000 0.739 291 K HN 0.185 nan 8.250 nan 0.000 0.457 292 D N 1.351 121.798 120.400 0.078 0.000 2.137 292 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 292 D C 2.236 178.570 176.300 0.057 0.000 0.970 292 D CA 0.676 54.713 54.000 0.061 0.000 0.837 292 D CB 0.040 40.865 40.800 0.043 0.000 0.981 292 D HN 0.163 nan 8.370 nan 0.000 0.475 293 L N -0.046 121.190 121.223 0.023 0.000 2.093 293 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 293 L C 2.408 179.243 176.870 -0.058 0.000 1.085 293 L CA 0.978 55.788 54.840 -0.049 0.000 0.755 293 L CB -0.580 41.398 42.059 -0.135 0.000 0.904 293 L HN 0.050 nan 8.230 nan 0.000 0.435 294 Y N 0.122 120.433 120.300 0.018 0.000 2.352 294 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 294 Y C 2.586 178.504 175.900 0.031 0.000 1.136 294 Y CA 1.017 59.136 58.100 0.033 0.000 1.227 294 Y CB -0.426 38.057 38.460 0.037 0.000 0.991 294 Y HN 0.121 nan 8.280 nan 0.000 0.545 295 A N -0.582 122.346 122.820 0.180 0.000 2.167 295 A HA 0.001 4.320 4.320 -0.000 0.000 0.214 295 A C 0.685 178.313 177.584 0.073 0.000 1.151 295 A CA 0.664 52.766 52.037 0.108 0.000 0.735 295 A CB -0.194 18.853 19.000 0.079 0.000 0.802 295 A HN 0.350 nan 8.150 nan 0.000 0.467 296 N N 0.638 119.375 118.700 0.061 0.000 2.733 296 N HA 0.120 4.859 4.740 -0.000 0.000 0.271 296 N C -1.323 174.202 175.510 0.027 0.000 1.720 296 N CA 0.019 53.091 53.050 0.036 0.000 0.803 296 N CB 1.157 39.660 38.487 0.026 0.000 1.208 296 N HN 0.003 nan 8.380 nan 0.000 0.498 297 T N 0.888 115.464 114.554 0.038 0.000 2.733 297 T HA 0.356 4.705 4.350 -0.000 0.000 0.294 297 T C 0.398 175.118 174.700 0.034 0.000 0.956 297 T CA -0.238 61.880 62.100 0.030 0.000 0.987 297 T CB 1.490 70.388 68.868 0.050 0.000 0.920 297 T HN -0.093 nan 8.240 nan 0.000 0.470 298 V N 5.416 125.346 119.914 0.025 0.000 2.513 298 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 298 V C -0.116 175.993 176.094 0.026 0.000 1.035 298 V CA -1.008 61.307 62.300 0.025 0.000 0.889 298 V CB 1.704 33.539 31.823 0.019 0.000 0.988 298 V HN 0.717 nan 8.190 nan 0.000 0.440 299 L N 4.072 125.310 121.223 0.026 0.000 2.325 299 L HA 0.830 5.170 4.340 -0.000 0.000 0.278 299 L C 0.162 177.038 176.870 0.011 0.000 1.023 299 L CA -0.148 54.705 54.840 0.022 0.000 0.811 299 L CB 1.880 43.956 42.059 0.028 0.000 1.249 299 L HN 0.856 nan 8.230 nan 0.000 0.431 300 S N 0.744 116.447 115.700 0.005 0.000 2.618 300 S HA 0.978 5.448 4.470 -0.000 0.000 0.277 300 S C -0.387 174.202 174.600 -0.018 0.000 1.138 300 S CA -0.213 57.986 58.200 -0.002 0.000 0.844 300 S CB 2.292 65.501 63.200 0.015 0.000 1.127 300 S HN 1.278 nan 8.310 nan 0.000 0.474 301 G N -0.249 108.528 108.800 -0.037 0.000 2.617 301 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 301 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 301 G C 0.610 175.441 174.900 -0.114 0.000 1.214 301 G CA -0.085 44.980 45.100 -0.057 0.000 0.796 301 G HN 1.681 nan 8.290 nan 0.000 0.654 302 G N -0.635 108.082 108.800 -0.138 0.000 2.440 302 G HA2 0.004 3.963 3.960 -0.000 0.000 0.218 302 G HA3 0.004 3.963 3.960 -0.000 0.000 0.218 302 G C 1.709 176.462 174.900 -0.244 0.000 1.154 302 G CA 2.223 47.209 45.100 -0.190 0.000 0.767 302 G HN 1.390 nan 8.290 nan 0.000 0.552 303 T N 0.842 115.271 114.554 -0.207 0.000 3.163 303 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 303 T C 2.245 176.780 174.700 -0.276 0.000 1.156 303 T CA 1.485 63.421 62.100 -0.274 0.000 1.072 303 T CB -0.263 68.547 68.868 -0.097 0.000 0.937 303 T HN 0.557 nan 8.240 nan 0.000 0.528 304 T N -1.398 113.038 114.554 -0.196 0.000 3.105 304 T HA 0.251 4.600 4.350 -0.000 0.000 0.253 304 T C 1.521 176.148 174.700 -0.122 0.000 1.047 304 T CA -0.274 61.768 62.100 -0.096 0.000 0.944 304 T CB -0.133 68.711 68.868 -0.040 0.000 1.016 304 T HN 0.097 nan 8.240 nan 0.000 0.544 305 M N 0.729 120.169 119.600 -0.266 0.000 2.618 305 M HA 0.264 4.744 4.480 -0.000 0.000 0.240 305 M C -0.505 175.717 176.300 -0.130 0.000 1.123 305 M CA -0.034 55.143 55.300 -0.204 0.000 1.060 305 M CB -0.878 31.577 32.600 -0.241 0.000 1.535 305 M HN 0.271 nan 8.290 nan 0.000 0.507 306 Y N 1.700 121.996 120.300 -0.007 0.000 2.632 306 Y HA 0.125 4.675 4.550 -0.000 0.000 0.329 306 Y C -1.727 174.142 175.900 -0.053 0.000 1.174 306 Y CA -2.374 55.723 58.100 -0.005 0.000 1.469 306 Y CB -0.859 37.629 38.460 0.045 0.000 1.242 306 Y HN 0.074 nan 8.280 nan 0.000 0.540 307 P HA 0.050 nan 4.420 nan 0.000 0.264 307 P C 0.770 178.015 177.300 -0.093 0.000 1.183 307 P CA 1.796 64.802 63.100 -0.156 0.000 0.763 307 P CB 0.539 31.947 31.700 -0.486 0.000 0.807 308 G N 2.764 111.529 108.800 -0.059 0.000 2.205 308 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 308 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 308 G C 0.923 175.843 174.900 0.032 0.000 0.980 308 G CA 0.244 45.334 45.100 -0.015 0.000 0.632 308 G HN 0.555 nan 8.290 nan 0.000 0.533 309 I N 0.757 121.383 120.570 0.094 0.000 2.439 309 I HA 0.157 4.326 4.170 -0.000 0.000 0.251 309 I C 2.911 179.098 176.117 0.117 0.000 1.139 309 I CA 1.833 63.228 61.300 0.159 0.000 1.438 309 I CB -0.197 37.942 38.000 0.231 0.000 1.085 309 I HN 0.356 nan 8.210 nan 0.000 0.427 310 A N 0.490 123.353 122.820 0.071 0.000 1.858 310 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 310 A C 2.001 179.608 177.584 0.037 0.000 1.190 310 A CA 2.108 54.178 52.037 0.055 0.000 0.617 310 A CB -0.847 18.173 19.000 0.034 0.000 0.827 310 A HN 0.457 nan 8.150 nan 0.000 0.443 311 D N -0.912 119.495 120.400 0.012 0.000 2.123 311 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 311 D C 2.147 178.424 176.300 -0.040 0.000 0.992 311 D CA 1.808 55.801 54.000 -0.011 0.000 0.833 311 D CB -0.163 40.622 40.800 -0.026 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N 0.346 120.804 120.500 -0.071 0.000 2.115 312 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 312 R C 2.186 178.393 176.300 -0.154 0.000 1.100 312 R CA 0.691 56.676 56.100 -0.192 0.000 0.980 312 R CB -0.345 29.758 30.300 -0.328 0.000 0.875 312 R HN 0.022 nan 8.270 nan 0.000 0.445 313 M N 0.394 120.011 119.600 0.029 0.000 2.067 313 M HA -0.143 4.336 4.480 -0.000 0.000 0.260 313 M C 2.097 178.451 176.300 0.089 0.000 1.069 313 M CA 1.904 57.294 55.300 0.149 0.000 1.117 313 M CB -0.916 31.800 32.600 0.194 0.000 1.334 313 M HN 0.233 nan 8.290 nan 0.000 0.407 314 Q N 1.126 120.962 119.800 0.059 0.000 1.998 314 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 314 Q C 1.969 177.984 176.000 0.027 0.000 1.002 314 Q CA 2.340 58.173 55.803 0.051 0.000 0.858 314 Q CB -0.682 28.076 28.738 0.033 0.000 0.932 314 Q HN 0.205 nan 8.270 nan 0.000 0.416 315 K N -0.171 120.219 120.400 -0.017 0.000 2.107 315 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 315 K C 1.650 178.226 176.600 -0.041 0.000 1.049 315 K CA 2.085 58.346 56.287 -0.043 0.000 0.927 315 K CB -0.141 32.307 32.500 -0.086 0.000 0.714 315 K HN 0.423 nan 8.250 nan 0.000 0.452 316 E N -0.099 120.074 120.200 -0.045 0.000 2.170 316 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 316 E C 2.257 178.910 176.600 0.089 0.000 0.981 316 E CA 0.515 56.904 56.400 -0.019 0.000 0.830 316 E CB -0.024 29.615 29.700 -0.101 0.000 0.775 316 E HN 0.397 nan 8.360 nan 0.000 0.470 317 I N 1.112 121.760 120.570 0.130 0.000 2.406 317 I HA -0.162 4.008 4.170 -0.000 0.000 0.249 317 I C 2.084 178.290 176.117 0.149 0.000 1.122 317 I CA 0.897 62.313 61.300 0.194 0.000 1.431 317 I CB -0.150 37.997 38.000 0.244 0.000 1.087 317 I HN 0.006 nan 8.210 nan 0.000 0.424 318 T N 0.900 115.507 114.554 0.088 0.000 2.803 318 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 318 T C 1.961 176.669 174.700 0.013 0.000 1.052 318 T CA 1.416 63.541 62.100 0.041 0.000 1.136 318 T CB -0.225 68.656 68.868 0.021 0.000 0.864 318 T HN 0.474 nan 8.240 nan 0.000 0.467 319 A N 0.983 123.805 122.820 0.003 0.000 1.898 319 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 319 A C 2.180 179.733 177.584 -0.052 0.000 1.183 319 A CA 0.864 52.888 52.037 -0.023 0.000 0.622 319 A CB -0.572 18.411 19.000 -0.029 0.000 0.824 319 A HN 0.456 nan 8.150 nan 0.000 0.444 320 L N -0.245 120.921 121.223 -0.095 0.000 2.217 320 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 320 L C 1.595 178.433 176.870 -0.054 0.000 1.107 320 L CA 0.432 55.104 54.840 -0.280 0.000 0.783 320 L CB -0.522 41.103 42.059 -0.723 0.000 0.919 320 L HN 0.331 nan 8.230 nan 0.000 0.442 321 A N 0.066 122.950 122.820 0.107 0.000 2.407 321 A HA 0.399 4.718 4.320 -0.000 0.000 0.248 321 A C -2.055 175.538 177.584 0.014 0.000 1.082 321 A CA -1.156 50.962 52.037 0.136 0.000 0.785 321 A CB -0.519 18.442 19.000 -0.065 0.000 1.020 321 A HN -0.031 nan 8.150 nan 0.000 0.489 322 P HA -0.013 nan 4.420 nan 0.000 0.266 322 P C 0.570 177.833 177.300 -0.063 0.000 1.180 322 P CA 0.402 63.484 63.100 -0.030 0.000 0.765 322 P CB 0.381 32.054 31.700 -0.045 0.000 0.806 323 S N 0.350 116.029 115.700 -0.035 0.000 2.641 323 S HA -0.067 4.402 4.470 -0.000 0.000 0.239 323 S C 1.103 175.678 174.600 -0.041 0.000 0.972 323 S CA 1.368 59.547 58.200 -0.034 0.000 0.954 323 S CB -0.824 62.365 63.200 -0.019 0.000 0.767 323 S HN 0.657 nan 8.310 nan 0.000 0.539 324 T N -1.572 112.946 114.554 -0.059 0.000 2.954 324 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 324 T C 0.520 175.173 174.700 -0.079 0.000 0.983 324 T CA -0.394 61.672 62.100 -0.056 0.000 0.941 324 T CB 0.042 68.883 68.868 -0.045 0.000 1.141 324 T HN 0.129 nan 8.240 nan 0.000 0.500 325 M N 2.573 122.088 119.600 -0.142 0.000 2.251 325 M HA 0.227 4.707 4.480 -0.000 0.000 0.343 325 M C 0.273 176.512 176.300 -0.102 0.000 1.245 325 M CA 0.148 55.333 55.300 -0.190 0.000 1.061 325 M CB 0.008 32.331 32.600 -0.461 0.000 1.723 325 M HN 0.163 nan 8.290 nan 0.000 0.449 326 K N 3.780 124.154 120.400 -0.044 0.000 2.349 326 K HA 0.411 4.731 4.320 -0.000 0.000 0.288 326 K C -1.073 175.543 176.600 0.027 0.000 1.058 326 K CA -0.106 56.179 56.287 -0.004 0.000 0.953 326 K CB 0.427 32.935 32.500 0.013 0.000 0.997 326 K HN 0.613 nan 8.250 nan 0.000 0.477 327 I N 4.779 125.376 120.570 0.045 0.000 2.389 327 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 327 I C -0.489 175.681 176.117 0.088 0.000 0.999 327 I CA -0.720 60.645 61.300 0.107 0.000 1.129 327 I CB 1.711 39.783 38.000 0.121 0.000 1.288 327 I HN 0.531 nan 8.210 nan 0.000 0.444 328 K N 6.740 127.197 120.400 0.095 0.000 2.559 328 K HA 0.510 4.829 4.320 -0.000 0.000 0.249 328 K C -1.255 175.386 176.600 0.069 0.000 0.958 328 K CA -0.627 55.700 56.287 0.066 0.000 0.901 328 K CB 1.178 33.710 32.500 0.054 0.000 1.124 328 K HN 0.398 nan 8.250 nan 0.000 0.437 329 I N 4.747 125.355 120.570 0.064 0.000 2.472 329 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 329 I C -0.495 175.649 176.117 0.045 0.000 1.016 329 I CA -0.417 60.920 61.300 0.062 0.000 1.348 329 I CB 1.236 39.277 38.000 0.068 0.000 1.417 329 I HN 0.531 nan 8.210 nan 0.000 0.521 330 I N 5.561 126.154 120.570 0.039 0.000 2.465 330 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 330 I C -0.406 175.727 176.117 0.027 0.000 1.014 330 I CA -0.120 61.197 61.300 0.029 0.000 1.093 330 I CB 2.015 40.029 38.000 0.023 0.000 1.267 330 I HN 0.597 nan 8.210 nan 0.000 0.431 331 A N 7.317 130.150 122.820 0.022 0.000 3.007 331 A HA 0.603 4.923 4.320 -0.000 0.000 0.314 331 A C -2.685 174.907 177.584 0.012 0.000 1.153 331 A CA -1.057 50.990 52.037 0.017 0.000 0.780 331 A CB -0.073 18.939 19.000 0.019 0.000 1.258 331 A HN 0.401 nan 8.150 nan 0.000 0.460 332 P HA 0.166 nan 4.420 nan 0.000 0.268 332 P C -2.086 175.220 177.300 0.009 0.000 1.204 332 P CA -0.779 62.330 63.100 0.015 0.000 0.768 332 P CB 0.912 32.625 31.700 0.022 0.000 0.842 333 P HA -0.068 nan 4.420 nan 0.000 0.231 333 P C 0.381 177.682 177.300 0.001 0.000 1.158 333 P CA 1.120 64.221 63.100 0.001 0.000 0.763 333 P CB 0.314 32.017 31.700 0.006 0.000 0.805 334 E N -0.481 119.730 120.200 0.019 0.000 2.496 334 E HA 0.070 4.420 4.350 -0.000 0.000 0.200 334 E C 1.740 178.356 176.600 0.026 0.000 1.016 334 E CA -0.172 56.249 56.400 0.035 0.000 0.962 334 E CB -0.420 29.330 29.700 0.082 0.000 1.071 334 E HN 0.263 nan 8.360 nan 0.000 0.457 335 R N 0.794 121.286 120.500 -0.013 0.000 2.285 335 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 335 R C 1.637 177.888 176.300 -0.081 0.000 1.068 335 R CA 0.798 56.884 56.100 -0.023 0.000 1.004 335 R CB 0.114 30.400 30.300 -0.023 0.000 0.873 335 R HN -0.106 nan 8.270 nan 0.000 0.467 336 K N 0.443 120.722 120.400 -0.201 0.000 2.148 336 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 336 K C 0.367 176.732 176.600 -0.391 0.000 1.050 336 K CA 1.140 57.205 56.287 -0.371 0.000 0.942 336 K CB 0.004 32.161 32.500 -0.572 0.000 0.724 336 K HN 0.298 nan 8.250 nan 0.000 0.446 337 Y N 0.493 120.808 120.300 0.024 0.000 2.485 337 Y HA 0.208 4.758 4.550 -0.000 0.000 0.260 337 Y C 2.008 177.978 175.900 0.117 0.000 1.173 337 Y CA -0.547 57.596 58.100 0.072 0.000 1.252 337 Y CB 0.092 38.588 38.460 0.060 0.000 1.123 337 Y HN -0.052 nan 8.280 nan 0.000 0.524 338 S N -0.076 115.736 115.700 0.186 0.000 2.369 338 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 338 S C 2.267 176.941 174.600 0.125 0.000 1.043 338 S CA 1.987 60.265 58.200 0.131 0.000 1.074 338 S CB -0.655 62.589 63.200 0.072 0.000 0.962 338 S HN 0.274 nan 8.310 nan 0.000 0.433 339 V N -0.227 119.759 119.914 0.121 0.000 2.332 339 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 339 V C 1.832 177.967 176.094 0.069 0.000 1.055 339 V CA 1.940 64.288 62.300 0.080 0.000 1.038 339 V CB -0.687 31.185 31.823 0.082 0.000 0.651 339 V HN 0.675 nan 8.190 nan 0.000 0.450 340 W N 0.392 121.710 121.300 0.032 0.000 2.409 340 W HA -0.068 4.592 4.660 -0.000 0.000 0.299 340 W C 2.052 178.559 176.519 -0.020 0.000 1.203 340 W CA 1.338 58.675 57.345 -0.012 0.000 1.298 340 W CB -0.065 29.364 29.460 -0.052 0.000 1.127 340 W HN 0.216 nan 8.180 nan 0.000 0.528 341 I N 0.362 121.012 120.570 0.133 0.000 3.059 341 I HA 0.023 4.193 4.170 -0.000 0.000 0.270 341 I C 2.542 178.577 176.117 -0.137 0.000 1.238 341 I CA 1.163 62.459 61.300 -0.008 0.000 1.478 341 I CB -0.958 37.155 38.000 0.189 0.000 1.097 341 I HN 0.104 nan 8.210 nan 0.000 0.455 342 G N 0.644 109.380 108.800 -0.107 0.000 2.403 342 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.216 342 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.216 342 G C 1.727 176.458 174.900 -0.282 0.000 1.154 342 G CA 0.743 45.775 45.100 -0.115 0.000 0.784 342 G HN 0.464 nan 8.290 nan 0.000 0.538 343 G N 0.453 109.029 108.800 -0.374 0.000 2.404 343 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 343 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 343 G C 2.033 176.591 174.900 -0.570 0.000 1.189 343 G CA 1.437 46.251 45.100 -0.477 0.000 0.789 343 G HN 0.458 nan 8.290 nan 0.000 0.533 344 S N 0.196 115.443 115.700 -0.755 0.000 2.407 344 S HA -0.151 4.318 4.470 -0.000 0.000 0.235 344 S C 2.357 176.749 174.600 -0.346 0.000 1.036 344 S CA 1.427 59.266 58.200 -0.602 0.000 1.013 344 S CB -0.296 62.438 63.200 -0.777 0.000 0.820 344 S HN 0.374 nan 8.310 nan 0.000 0.476 345 I N 0.773 121.154 120.570 -0.316 0.000 2.193 345 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 345 I C 2.477 178.378 176.117 -0.360 0.000 1.084 345 I CA 0.971 62.125 61.300 -0.244 0.000 1.365 345 I CB -0.371 37.530 38.000 -0.166 0.000 1.064 345 I HN 0.345 nan 8.210 nan 0.000 0.410 346 L N 1.187 122.077 121.223 -0.554 0.000 1.955 346 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 346 L C 2.484 178.877 176.870 -0.795 0.000 1.072 346 L CA 2.359 56.734 54.840 -0.776 0.000 0.755 346 L CB -0.725 40.802 42.059 -0.886 0.000 0.888 346 L HN 0.245 nan 8.230 nan 0.000 0.432 347 A N -0.927 121.412 122.820 -0.801 0.000 2.248 347 A HA -0.072 4.248 4.320 -0.000 0.000 0.210 347 A C 2.009 179.521 177.584 -0.121 0.000 1.174 347 A CA 1.230 52.936 52.037 -0.551 0.000 0.750 347 A CB -0.498 18.355 19.000 -0.246 0.000 0.780 347 A HN 0.714 nan 8.150 nan 0.000 0.478 348 S N -1.010 114.598 115.700 -0.154 0.000 2.502 348 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 348 S C 0.478 175.059 174.600 -0.031 0.000 1.009 348 S CA -0.424 57.748 58.200 -0.045 0.000 0.908 348 S CB -0.390 62.780 63.200 -0.050 0.000 0.801 348 S HN 0.360 nan 8.310 nan 0.000 0.505 349 L N 2.194 123.370 121.223 -0.078 0.000 2.456 349 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 349 L C 1.523 178.399 176.870 0.011 0.000 1.189 349 L CA -0.346 54.469 54.840 -0.042 0.000 0.846 349 L CB 0.476 42.483 42.059 -0.087 0.000 1.111 349 L HN 0.121 nan 8.230 nan 0.000 0.475 350 S N 0.303 116.011 115.700 0.013 0.000 2.447 350 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 350 S C 1.770 176.371 174.600 0.003 0.000 1.006 350 S CA 1.236 59.449 58.200 0.022 0.000 0.957 350 S CB -0.105 63.104 63.200 0.015 0.000 0.773 350 S HN 0.866 nan 8.310 nan 0.000 0.507 351 T N 1.264 115.811 114.554 -0.011 0.000 2.649 351 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 351 T C 1.321 175.967 174.700 -0.090 0.000 1.036 351 T CA 1.603 63.681 62.100 -0.037 0.000 1.157 351 T CB -0.472 68.379 68.868 -0.028 0.000 0.861 351 T HN 0.480 nan 8.240 nan 0.000 0.445 352 F N 1.554 121.345 119.950 -0.265 0.000 2.259 352 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 352 F C 2.462 177.953 175.800 -0.515 0.000 1.088 352 F CA 0.789 58.509 58.000 -0.467 0.000 1.358 352 F CB -0.408 38.269 39.000 -0.538 0.000 1.040 352 F HN -0.002 nan 8.300 nan 0.000 0.505 353 Q N 0.429 120.086 119.800 -0.239 0.000 2.364 353 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 353 Q C 0.074 175.982 176.000 -0.154 0.000 0.977 353 Q CA 0.960 56.736 55.803 -0.046 0.000 0.885 353 Q CB -0.324 28.512 28.738 0.163 0.000 0.941 353 Q HN 0.330 nan 8.270 nan 0.000 0.464 354 Q N -0.635 119.017 119.800 -0.247 0.000 2.563 354 Q HA 0.318 4.658 4.340 -0.000 0.000 0.232 354 Q C -0.077 175.697 176.000 -0.378 0.000 1.106 354 Q CA 0.026 55.714 55.803 -0.191 0.000 0.913 354 Q CB 0.969 29.640 28.738 -0.111 0.000 1.175 354 Q HN 0.383 nan 8.270 nan 0.000 0.540 355 M N -0.796 118.477 119.600 -0.545 0.000 1.597 355 M HA 0.058 4.538 4.480 -0.000 0.000 0.334 355 M C -1.176 174.762 176.300 -0.604 0.000 0.851 355 M CA 0.018 54.895 55.300 -0.704 0.000 1.118 355 M CB 0.554 32.383 32.600 -1.284 0.000 2.245 355 M HN 0.398 nan 8.290 nan 0.000 0.879 356 W N 2.210 123.251 121.300 -0.431 0.000 2.034 356 W HA 0.419 5.079 4.660 -0.000 0.000 0.357 356 W C -0.083 176.476 176.519 0.066 0.000 1.326 356 W CA -0.127 57.163 57.345 -0.092 0.000 1.318 356 W CB 0.189 29.613 29.460 -0.060 0.000 1.193 356 W HN -0.022 nan 8.180 nan 0.000 0.620 357 I N 2.276 123.138 120.570 0.485 0.000 2.339 357 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 357 I C 0.264 176.593 176.117 0.354 0.000 0.994 357 I CA -0.634 60.871 61.300 0.341 0.000 1.191 357 I CB 0.817 39.031 38.000 0.356 0.000 1.343 357 I HN 0.322 nan 8.210 nan 0.000 0.458 358 S N 5.376 121.185 115.700 0.181 0.000 2.713 358 S HA 0.391 4.861 4.470 -0.000 0.000 0.283 358 S C 0.994 175.535 174.600 -0.098 0.000 1.161 358 S CA -0.792 57.465 58.200 0.094 0.000 0.999 358 S CB 1.989 65.216 63.200 0.045 0.000 1.039 358 S HN 0.497 nan 8.310 nan 0.000 0.548 359 K N 1.120 121.452 120.400 -0.114 0.000 2.020 359 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 359 K C 2.242 178.715 176.600 -0.212 0.000 1.050 359 K CA 2.226 58.347 56.287 -0.277 0.000 0.929 359 K CB -1.036 31.425 32.500 -0.065 0.000 0.714 359 K HN 0.874 nan 8.250 nan 0.000 0.443 360 Q N 0.261 119.998 119.800 -0.106 0.000 2.062 360 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 360 Q C 2.053 177.995 176.000 -0.097 0.000 0.996 360 Q CA 2.057 57.810 55.803 -0.082 0.000 0.859 360 Q CB -0.405 28.304 28.738 -0.048 0.000 0.920 360 Q HN 0.461 nan 8.270 nan 0.000 0.415 361 E N -0.051 120.099 120.200 -0.083 0.000 2.106 361 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 361 E C 1.807 178.344 176.600 -0.104 0.000 0.984 361 E CA 0.940 57.301 56.400 -0.064 0.000 0.806 361 E CB -0.194 29.503 29.700 -0.005 0.000 0.750 361 E HN 0.361 nan 8.360 nan 0.000 0.458 362 Y N 2.384 122.491 120.300 -0.322 0.000 2.224 362 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 362 Y C 1.741 177.498 175.900 -0.238 0.000 1.146 362 Y CA 1.543 59.420 58.100 -0.372 0.000 1.182 362 Y CB -0.056 37.851 38.460 -0.923 0.000 0.983 362 Y HN -0.038 nan 8.280 nan 0.000 0.524 363 D N 0.061 120.272 120.400 -0.315 0.000 2.097 363 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 363 D C 2.105 178.263 176.300 -0.237 0.000 0.989 363 D CA 1.589 55.423 54.000 -0.276 0.000 0.827 363 D CB -0.353 40.359 40.800 -0.147 0.000 0.966 363 D HN 0.616 nan 8.370 nan 0.000 0.456 364 E N 0.645 120.742 120.200 -0.172 0.000 2.033 364 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 364 E C 1.755 178.268 176.600 -0.145 0.000 1.011 364 E CA 1.834 58.159 56.400 -0.124 0.000 0.815 364 E CB 0.176 29.824 29.700 -0.086 0.000 0.755 364 E HN 0.105 nan 8.360 nan 0.000 0.451 365 S N -0.744 114.852 115.700 -0.173 0.000 2.452 365 S HA 0.387 4.857 4.470 -0.000 0.000 0.225 365 S C 0.850 175.322 174.600 -0.214 0.000 1.057 365 S CA 0.264 58.374 58.200 -0.149 0.000 0.949 365 S CB 0.952 64.094 63.200 -0.096 0.000 0.836 365 S HN 0.716 nan 8.310 nan 0.000 0.518 366 G N 1.654 110.226 108.800 -0.380 0.000 2.352 366 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.324 366 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.324 366 G C -2.658 172.037 174.900 -0.341 0.000 1.249 366 G CA -0.228 44.584 45.100 -0.479 0.000 1.053 366 G HN 0.056 nan 8.290 nan 0.000 0.492 367 P HA 0.058 nan 4.420 nan 0.000 0.225 367 P C 1.822 179.115 177.300 -0.012 0.000 1.156 367 P CA 1.782 65.003 63.100 0.202 0.000 0.787 367 P CB 0.145 31.968 31.700 0.206 0.000 0.802 368 S N 0.204 115.848 115.700 -0.093 0.000 2.365 368 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 368 S C 1.878 176.308 174.600 -0.284 0.000 1.039 368 S CA 0.788 58.855 58.200 -0.222 0.000 1.033 368 S CB -1.163 62.004 63.200 -0.056 0.000 0.887 368 S HN 0.068 nan 8.310 nan 0.000 0.447 369 I N 1.960 122.468 120.570 -0.103 0.000 2.358 369 I HA -0.236 3.933 4.170 -0.000 0.000 0.257 369 I C 1.676 177.769 176.117 -0.040 0.000 1.123 369 I CA 1.436 62.714 61.300 -0.037 0.000 1.393 369 I CB -0.175 37.837 38.000 0.021 0.000 1.073 369 I HN 0.240 nan 8.210 nan 0.000 0.437 370 V N -0.068 119.780 119.914 -0.110 0.000 2.469 370 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 370 V C 2.333 178.411 176.094 -0.027 0.000 1.064 370 V CA 1.986 64.242 62.300 -0.073 0.000 1.066 370 V CB -1.494 30.280 31.823 -0.082 0.000 0.667 370 V HN 0.488 nan 8.190 nan 0.000 0.461 371 H N 0.502 119.605 119.070 0.054 0.000 2.495 371 H HA 0.106 4.662 4.556 -0.000 0.000 0.287 371 H C 2.413 177.789 175.328 0.080 0.000 1.033 371 H CA 1.031 57.113 56.048 0.056 0.000 1.307 371 H CB -0.114 29.679 29.762 0.053 0.000 1.401 371 H HN 0.421 nan 8.280 nan 0.000 0.555 372 R N 0.724 121.314 120.500 0.150 0.000 2.075 372 R HA 0.086 4.426 4.340 -0.000 0.000 0.220 372 R C 1.822 178.210 176.300 0.147 0.000 1.118 372 R CA 0.429 56.608 56.100 0.132 0.000 0.986 372 R CB 0.092 30.444 30.300 0.087 0.000 0.884 372 R HN 0.260 nan 8.270 nan 0.000 0.439 373 K N 0.069 120.550 120.400 0.134 0.000 2.379 373 K HA 0.138 4.457 4.320 -0.000 0.000 0.194 373 K C 0.509 177.255 176.600 0.243 0.000 1.031 373 K CA 0.253 56.646 56.287 0.176 0.000 1.037 373 K CB 0.479 33.080 32.500 0.167 0.000 0.824 373 K HN 0.054 nan 8.250 nan 0.000 0.516 374 C N 2.116 121.501 119.300 0.143 0.000 2.626 374 C HA 0.470 4.930 4.460 -0.000 0.000 0.356 374 C C -0.613 174.526 174.990 0.248 0.000 1.398 374 C CA -0.691 58.353 59.018 0.043 0.000 1.678 374 C CB -1.902 25.637 27.740 -0.335 0.000 2.430 374 C HN 0.260 nan 8.230 nan 0.000 0.561 375 F N 0.000 120.057 119.950 0.178 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.131 58.000 0.218 0.000 1.383 375 F CB 0.000 39.110 39.000 0.183 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574