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 2dw7_1_M DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 6.252 126.161 119.914 -0.009 0.000 2.385 3 V HA 0.622 4.742 4.120 0.000 0.000 0.277 3 V C 0.087 176.172 176.094 -0.014 0.000 1.012 3 V CA -0.506 61.786 62.300 -0.013 0.000 0.832 3 V CB 1.086 32.898 31.823 -0.017 0.000 1.028 3 V HN 0.790 nan 8.190 nan 0.000 0.436 4 R N 4.147 124.641 120.500 -0.011 0.000 2.795 4 R HA 0.692 5.032 4.340 0.000 0.000 0.275 4 R C -1.542 174.752 176.300 -0.011 0.000 0.981 4 R CA -0.875 55.219 56.100 -0.010 0.000 0.917 4 R CB 2.204 32.501 30.300 -0.006 0.000 1.202 4 R HN 0.559 nan 8.270 nan 0.000 0.469 5 I N 3.881 124.445 120.570 -0.010 0.000 2.315 5 I HA 0.125 4.295 4.170 0.000 0.000 0.291 5 I C 0.958 177.073 176.117 -0.004 0.000 1.006 5 I CA -0.384 60.910 61.300 -0.009 0.000 1.265 5 I CB 1.995 39.990 38.000 -0.009 0.000 1.387 5 I HN 0.518 nan 8.210 nan 0.000 0.475 6 V N 4.613 124.526 119.914 -0.003 0.000 2.649 6 V HA 0.017 4.137 4.120 0.000 0.000 0.248 6 V C 0.365 176.461 176.094 0.004 0.000 1.054 6 V CA 1.316 63.616 62.300 0.001 0.000 1.073 6 V CB -0.404 31.422 31.823 0.003 0.000 0.699 6 V HN 0.777 nan 8.190 nan 0.000 0.463 7 D N -2.384 118.019 120.400 0.004 0.000 2.692 7 D HA 0.476 5.116 4.640 0.000 0.000 0.303 7 D C -1.635 174.672 176.300 0.011 0.000 1.278 7 D CA -0.178 53.827 54.000 0.009 0.000 0.852 7 D CB 2.598 43.406 40.800 0.013 0.000 1.375 7 D HN -0.220 nan 8.370 nan 0.000 0.453 8 V N 1.954 121.880 119.914 0.019 0.000 2.614 8 V HA 0.417 4.537 4.120 0.000 0.000 0.281 8 V C -0.475 175.640 176.094 0.034 0.000 1.031 8 V CA -0.603 61.713 62.300 0.028 0.000 0.899 8 V CB 1.448 33.291 31.823 0.033 0.000 1.037 8 V HN 0.412 nan 8.190 nan 0.000 0.456 9 R N 2.487 123.013 120.500 0.043 0.000 2.720 9 R HA 0.812 5.152 4.340 0.000 0.000 0.272 9 R C -0.688 175.644 176.300 0.052 0.000 0.991 9 R CA -0.770 55.356 56.100 0.044 0.000 1.010 9 R CB 2.351 32.679 30.300 0.048 0.000 1.141 9 R HN 0.599 nan 8.270 nan 0.000 0.494 10 E N 1.715 121.938 120.200 0.039 0.000 2.356 10 E HA 0.334 4.685 4.350 0.000 0.000 0.275 10 E C -1.736 174.874 176.600 0.016 0.000 0.904 10 E CA -0.906 55.513 56.400 0.032 0.000 0.757 10 E CB 2.304 32.022 29.700 0.029 0.000 1.232 10 E HN 0.346 nan 8.360 nan 0.000 0.442 11 I N 2.326 122.897 120.570 0.001 0.000 2.497 11 I HA 0.245 4.415 4.170 0.000 0.000 0.284 11 I C -0.936 175.156 176.117 -0.042 0.000 1.060 11 I CA -0.185 61.107 61.300 -0.013 0.000 1.071 11 I CB 1.750 39.745 38.000 -0.008 0.000 1.216 11 I HN 0.316 nan 8.210 nan 0.000 0.442 12 T N 7.386 121.922 114.554 -0.031 0.000 2.961 12 T HA 0.222 4.572 4.350 0.000 0.000 0.270 12 T C 0.135 174.807 174.700 -0.046 0.000 0.926 12 T CA -0.339 61.737 62.100 -0.040 0.000 1.112 12 T CB -0.460 68.400 68.868 -0.013 0.000 0.926 12 T HN 0.301 nan 8.240 nan 0.000 0.612 13 K N 5.110 125.446 120.400 -0.107 0.000 2.205 13 K HA 0.314 4.634 4.320 0.000 0.000 0.279 13 K C -2.420 174.160 176.600 -0.033 0.000 1.027 13 K CA -2.439 53.801 56.287 -0.078 0.000 0.932 13 K CB 1.086 33.471 32.500 -0.191 0.000 1.032 13 K HN 0.287 nan 8.250 nan 0.000 0.466 14 P HA 0.269 nan 4.420 nan 0.000 0.285 14 P C 0.001 177.375 177.300 0.124 0.000 1.259 14 P CA -0.340 62.805 63.100 0.075 0.000 0.794 14 P CB 0.463 32.205 31.700 0.069 0.000 0.940 15 I N -1.172 119.485 120.570 0.144 0.000 3.083 15 I HA 0.244 4.414 4.170 0.000 0.000 0.336 15 I C -0.073 176.189 176.117 0.241 0.000 1.497 15 I CA -0.590 60.845 61.300 0.225 0.000 0.936 15 I CB 0.278 38.467 38.000 0.314 0.000 1.671 15 I HN -0.042 nan 8.210 nan 0.000 0.535 16 S N 1.090 116.889 115.700 0.164 0.000 2.600 16 S HA 0.605 5.075 4.470 0.000 0.000 0.265 16 S C 0.240 174.907 174.600 0.112 0.000 1.325 16 S CA -0.361 57.939 58.200 0.166 0.000 1.002 16 S CB 1.501 64.774 63.200 0.123 0.000 0.921 16 S HN 0.556 nan 8.310 nan 0.000 0.554 17 S N -0.027 115.748 115.700 0.126 0.000 2.678 17 S HA 0.336 4.806 4.470 0.000 0.000 0.290 17 S C -2.908 171.756 174.600 0.106 0.000 1.047 17 S CA -0.903 57.338 58.200 0.068 0.000 0.851 17 S CB 0.936 64.085 63.200 -0.085 0.000 1.058 17 S HN 0.327 nan 8.310 nan 0.000 0.451 18 P HA 0.233 nan 4.420 nan 0.000 0.252 18 P C 0.104 177.391 177.300 -0.021 0.000 1.265 18 P CA 0.151 63.213 63.100 -0.064 0.000 0.775 18 P CB -0.155 31.324 31.700 -0.367 0.000 1.128 19 I N 0.695 121.334 120.570 0.114 0.000 2.668 19 I HA -0.033 4.137 4.170 0.000 0.000 0.285 19 I C 0.913 177.149 176.117 0.198 0.000 1.168 19 I CA 0.374 61.705 61.300 0.050 0.000 1.424 19 I CB 0.151 37.839 38.000 -0.521 0.000 1.377 19 I HN -0.102 nan 8.210 nan 0.000 0.560 20 R N 6.035 126.760 120.500 0.374 0.000 2.574 20 R HA 0.386 4.726 4.340 0.000 0.000 0.288 20 R C -1.204 175.495 176.300 0.665 0.000 1.004 20 R CA -0.702 55.692 56.100 0.490 0.000 0.895 20 R CB 1.332 31.821 30.300 0.315 0.000 1.191 20 R HN 0.782 nan 8.270 nan 0.000 0.444 21 N N 2.361 121.443 118.700 0.637 0.000 2.741 21 N HA 0.315 5.055 4.740 0.000 0.000 0.310 21 N C 0.517 176.269 175.510 0.403 0.000 1.295 21 N CA -0.367 53.003 53.050 0.533 0.000 0.893 21 N CB 0.700 39.460 38.487 0.455 0.000 1.247 21 N HN 0.480 nan 8.380 nan 0.000 0.596 22 A N -1.849 121.165 122.820 0.323 0.000 2.186 22 A HA -0.108 4.212 4.320 0.000 0.000 0.219 22 A C 1.027 178.702 177.584 0.153 0.000 1.159 22 A CA 1.155 53.302 52.037 0.184 0.000 0.680 22 A CB -1.074 17.989 19.000 0.105 0.000 0.787 22 A HN 0.719 nan 8.150 nan 0.000 0.467 23 Y N -1.842 118.525 120.300 0.112 0.000 2.673 23 Y HA 0.366 4.916 4.550 0.000 0.000 0.278 23 Y C 0.288 176.244 175.900 0.093 0.000 1.127 23 Y CA -0.116 58.032 58.100 0.081 0.000 1.261 23 Y CB 0.879 39.376 38.460 0.061 0.000 1.412 23 Y HN 0.085 nan 8.280 nan 0.000 0.496 24 I N 0.598 121.376 120.570 0.348 0.000 3.042 24 I HA 0.245 4.415 4.170 0.000 0.000 0.310 24 I C -1.193 175.088 176.117 0.273 0.000 1.117 24 I CA -0.998 60.438 61.300 0.226 0.000 1.003 24 I CB 1.460 39.508 38.000 0.080 0.000 1.228 24 I HN 0.152 nan 8.210 nan 0.000 0.443 25 D N 1.095 121.612 120.400 0.196 0.000 2.342 25 D HA 0.394 5.035 4.640 0.000 0.000 0.243 25 D C -0.505 175.933 176.300 0.230 0.000 1.019 25 D CA -0.396 53.784 54.000 0.299 0.000 0.864 25 D CB 1.195 42.107 40.800 0.186 0.000 1.315 25 D HN 0.191 nan 8.370 nan 0.000 0.468 26 F N 0.834 120.824 119.950 0.066 0.000 2.701 26 F HA 0.193 4.720 4.527 0.000 0.000 0.295 26 F C 2.075 177.912 175.800 0.062 0.000 1.165 26 F CA -0.340 57.691 58.000 0.052 0.000 1.399 26 F CB -0.513 38.510 39.000 0.037 0.000 0.996 26 F HN 0.381 nan 8.300 nan 0.000 0.513 27 T N -0.147 114.518 114.554 0.184 0.000 2.685 27 T HA -0.196 4.154 4.350 0.000 0.000 0.268 27 T C 1.811 176.588 174.700 0.129 0.000 1.034 27 T CA 1.551 63.728 62.100 0.128 0.000 1.149 27 T CB -0.018 68.903 68.868 0.089 0.000 0.860 27 T HN 0.065 nan 8.240 nan 0.000 0.449 28 K N -0.037 120.459 120.400 0.161 0.000 2.478 28 K HA 0.333 4.653 4.320 0.000 0.000 0.205 28 K C 0.053 176.834 176.600 0.301 0.000 1.033 28 K CA -0.330 56.071 56.287 0.190 0.000 1.091 28 K CB 0.188 32.781 32.500 0.155 0.000 0.844 28 K HN 0.277 nan 8.250 nan 0.000 0.507 29 M N 2.329 122.046 119.600 0.194 0.000 2.251 29 M HA -0.022 4.458 4.480 0.000 0.000 0.343 29 M C 0.266 176.633 176.300 0.111 0.000 1.245 29 M CA 0.609 55.928 55.300 0.031 0.000 1.061 29 M CB 0.216 32.832 32.600 0.027 0.000 1.723 29 M HN 0.325 nan 8.290 nan 0.000 0.449 30 T N 0.783 115.387 114.554 0.084 0.000 2.804 30 T HA 0.866 5.216 4.350 0.000 0.000 0.290 30 T C -0.483 174.208 174.700 -0.015 0.000 1.099 30 T CA -0.786 61.358 62.100 0.072 0.000 1.011 30 T CB 1.813 70.755 68.868 0.123 0.000 1.291 30 T HN 0.739 nan 8.240 nan 0.000 0.523 31 T N -0.383 114.132 114.554 -0.066 0.000 2.885 31 T HA 0.578 4.928 4.350 0.000 0.000 0.322 31 T C -1.393 173.220 174.700 -0.144 0.000 1.387 31 T CA -0.538 61.491 62.100 -0.119 0.000 1.041 31 T CB 1.704 70.451 68.868 -0.203 0.000 1.287 31 T HN 0.737 nan 8.240 nan 0.000 0.491 32 S N 2.407 118.053 115.700 -0.090 0.000 2.480 32 S HA 0.643 5.113 4.470 0.000 0.000 0.286 32 S C -0.756 173.806 174.600 -0.064 0.000 1.180 32 S CA -0.586 57.573 58.200 -0.068 0.000 1.075 32 S CB 0.862 64.051 63.200 -0.018 0.000 0.996 32 S HN 0.625 nan 8.310 nan 0.000 0.487 33 L N 5.800 126.973 121.223 -0.083 0.000 2.287 33 L HA 0.643 4.983 4.340 0.000 0.000 0.287 33 L C -0.927 175.972 176.870 0.048 0.000 1.022 33 L CA -0.185 54.636 54.840 -0.032 0.000 0.814 33 L CB 1.005 43.004 42.059 -0.100 0.000 1.217 33 L HN 0.415 nan 8.230 nan 0.000 0.420 34 V N 4.172 124.151 119.914 0.108 0.000 2.715 34 V HA 0.917 5.038 4.120 0.000 0.000 0.310 34 V C -0.167 176.043 176.094 0.193 0.000 1.054 34 V CA -0.440 61.932 62.300 0.120 0.000 0.928 34 V CB 1.672 33.549 31.823 0.091 0.000 1.007 34 V HN 0.936 nan 8.190 nan 0.000 0.437 35 A N 3.273 126.182 122.820 0.148 0.000 2.359 35 A HA 0.787 5.107 4.320 0.000 0.000 0.303 35 A C -1.136 176.457 177.584 0.014 0.000 1.066 35 A CA -0.473 51.629 52.037 0.109 0.000 0.730 35 A CB 1.740 20.853 19.000 0.189 0.000 1.211 35 A HN 0.629 nan 8.150 nan 0.000 0.439 36 V N 3.890 123.770 119.914 -0.055 0.000 2.294 36 V HA 0.248 4.369 4.120 0.000 0.000 0.272 36 V C -0.114 175.935 176.094 -0.076 0.000 1.027 36 V CA -0.387 61.890 62.300 -0.038 0.000 0.823 36 V CB 1.117 32.928 31.823 -0.020 0.000 1.030 36 V HN 0.638 nan 8.190 nan 0.000 0.457 37 V N 5.392 125.281 119.914 -0.042 0.000 2.432 37 V HA 0.420 4.540 4.120 0.000 0.000 0.271 37 V C 0.794 176.875 176.094 -0.023 0.000 1.046 37 V CA -0.089 62.190 62.300 -0.035 0.000 0.945 37 V CB 1.347 33.167 31.823 -0.006 0.000 0.992 37 V HN 0.972 nan 8.190 nan 0.000 0.471 38 T N 0.300 114.839 114.554 -0.024 0.000 2.922 38 T HA 0.429 4.779 4.350 0.000 0.000 0.281 38 T C 0.409 175.106 174.700 -0.005 0.000 1.005 38 T CA -0.204 61.887 62.100 -0.016 0.000 0.982 38 T CB 1.794 70.650 68.868 -0.020 0.000 1.158 38 T HN 0.661 nan 8.240 nan 0.000 0.566 39 D N -0.702 119.696 120.400 -0.004 0.000 2.398 39 D HA 0.131 4.771 4.640 0.000 0.000 0.210 39 D C 0.348 176.649 176.300 0.002 0.000 1.094 39 D CA -0.276 53.725 54.000 0.001 0.000 0.839 39 D CB -0.473 40.328 40.800 0.001 0.000 0.963 39 D HN 0.348 nan 8.370 nan 0.000 0.506 40 V N 1.094 121.008 119.914 -0.000 0.000 2.686 40 V HA 0.208 4.328 4.120 0.000 0.000 0.295 40 V C 0.324 176.422 176.094 0.008 0.000 1.055 40 V CA -0.738 61.562 62.300 0.001 0.000 1.050 40 V CB 1.787 33.608 31.823 -0.004 0.000 0.984 40 V HN 0.114 nan 8.190 nan 0.000 0.482 41 V N 6.858 126.778 119.914 0.010 0.000 2.448 41 V HA 0.680 4.800 4.120 0.000 0.000 0.295 41 V C -0.468 175.635 176.094 0.015 0.000 1.025 41 V CA -0.542 61.767 62.300 0.015 0.000 0.859 41 V CB 1.472 33.305 31.823 0.016 0.000 0.988 41 V HN 0.881 nan 8.190 nan 0.000 0.431 42 R N 4.873 125.385 120.500 0.020 0.000 2.575 42 R HA 0.484 4.824 4.340 0.000 0.000 0.293 42 R C -0.528 175.787 176.300 0.024 0.000 0.983 42 R CA -0.481 55.630 56.100 0.018 0.000 0.887 42 R CB 1.691 32.001 30.300 0.017 0.000 1.184 42 R HN 0.849 nan 8.270 nan 0.000 0.445 43 E N 0.878 121.090 120.200 0.020 0.000 2.553 43 E HA -0.195 4.155 4.350 0.000 0.000 0.264 43 E C 0.642 177.258 176.600 0.027 0.000 1.068 43 E CA 1.138 57.552 56.400 0.023 0.000 0.774 43 E CB -1.667 28.048 29.700 0.026 0.000 1.349 43 E HN 1.155 nan 8.360 nan 0.000 0.404 44 G N 0.018 108.832 108.800 0.024 0.000 2.180 44 G HA2 -0.401 3.559 3.960 0.000 0.000 0.263 44 G HA3 -0.401 3.559 3.960 0.000 0.000 0.263 44 G C 0.260 175.180 174.900 0.033 0.000 0.989 44 G CA 1.323 46.439 45.100 0.026 0.000 0.692 44 G HN 0.370 nan 8.290 nan 0.000 0.526 45 K N 0.232 120.655 120.400 0.039 0.000 2.324 45 K HA 0.476 4.796 4.320 0.000 0.000 0.253 45 K C 0.931 177.560 176.600 0.048 0.000 0.932 45 K CA -1.220 55.098 56.287 0.051 0.000 0.799 45 K CB 0.953 33.493 32.500 0.068 0.000 1.154 45 K HN 0.393 nan 8.250 nan 0.000 0.425 46 R N 2.153 122.683 120.500 0.049 0.000 2.537 46 R HA 0.123 4.463 4.340 0.000 0.000 0.280 46 R C -0.253 176.073 176.300 0.043 0.000 1.058 46 R CA -0.578 55.545 56.100 0.038 0.000 1.057 46 R CB 0.751 31.072 30.300 0.035 0.000 0.973 46 R HN 0.256 nan 8.270 nan 0.000 0.438 47 V N 4.702 124.631 119.914 0.024 0.000 2.488 47 V HA 0.288 4.408 4.120 0.000 0.000 0.277 47 V C -0.544 175.538 176.094 -0.020 0.000 1.046 47 V CA -0.247 62.063 62.300 0.016 0.000 0.986 47 V CB 1.169 32.997 31.823 0.008 0.000 0.989 47 V HN 0.629 nan 8.190 nan 0.000 0.475 48 V N 6.446 126.326 119.914 -0.056 0.000 2.588 48 V HA 0.701 4.821 4.120 0.000 0.000 0.304 48 V C 0.658 176.511 176.094 -0.402 0.000 1.042 48 V CA -0.055 62.113 62.300 -0.220 0.000 0.877 48 V CB 1.627 33.296 31.823 -0.257 0.000 0.996 48 V HN 1.062 nan 8.190 nan 0.000 0.425 49 G N 2.831 111.430 108.800 -0.335 0.000 2.377 49 G HA2 0.613 4.573 3.960 0.000 0.000 0.299 49 G HA3 0.613 4.573 3.960 0.000 0.000 0.299 49 G C -1.528 173.178 174.900 -0.323 0.000 1.150 49 G CA -0.117 44.858 45.100 -0.209 0.000 0.847 49 G HN 0.463 nan 8.290 nan 0.000 0.501 50 Y N -0.330 120.151 120.300 0.301 0.000 2.570 50 Y HA 0.775 5.325 4.550 0.000 0.000 0.345 50 Y C 0.672 176.778 175.900 0.344 0.000 1.014 50 Y CA -0.446 57.826 58.100 0.287 0.000 1.063 50 Y CB 2.821 41.456 38.460 0.292 0.000 1.272 50 Y HN 0.916 nan 8.280 nan 0.000 0.477 51 G N 0.718 109.729 108.800 0.352 0.000 2.547 51 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 51 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 51 G C -2.153 172.820 174.900 0.122 0.000 1.471 51 G CA -0.870 44.334 45.100 0.172 0.000 0.798 51 G HN 0.667 nan 8.290 nan 0.000 0.504 52 F N -0.756 119.171 119.950 -0.037 0.000 2.678 52 F HA 0.646 5.174 4.527 0.000 0.000 0.308 52 F C -0.672 175.057 175.800 -0.120 0.000 1.118 52 F CA -1.631 56.301 58.000 -0.113 0.000 0.959 52 F CB 1.264 40.154 39.000 -0.184 0.000 1.305 52 F HN 0.614 nan 8.300 nan 0.000 0.443 53 N N 1.220 119.968 118.700 0.082 0.000 2.509 53 N HA 0.322 5.062 4.740 0.000 0.000 0.287 53 N C -0.587 174.992 175.510 0.115 0.000 1.121 53 N CA -0.402 52.646 53.050 -0.003 0.000 0.977 53 N CB 1.706 40.169 38.487 -0.040 0.000 1.167 53 N HN 0.704 nan 8.380 nan 0.000 0.476 54 S N 0.832 116.594 115.700 0.104 0.000 2.580 54 S HA -0.022 4.448 4.470 0.000 0.000 0.261 54 S C 0.717 175.328 174.600 0.018 0.000 1.366 54 S CA -0.690 57.621 58.200 0.184 0.000 0.996 54 S CB 0.004 63.405 63.200 0.335 0.000 0.902 54 S HN 0.805 nan 8.310 nan 0.000 0.566 55 N N 0.066 118.664 118.700 -0.170 0.000 2.399 55 N HA 0.283 5.023 4.740 0.000 0.000 0.250 55 N C 0.948 176.395 175.510 -0.104 0.000 1.272 55 N CA 0.339 53.149 53.050 -0.399 0.000 0.928 55 N CB 0.459 38.146 38.487 -1.335 0.000 1.158 55 N HN 0.843 nan 8.380 nan 0.000 0.463 56 G N 0.632 109.313 108.800 -0.198 0.000 2.308 56 G HA2 -0.246 3.715 3.960 0.000 0.000 0.221 56 G HA3 -0.246 3.715 3.960 0.000 0.000 0.221 56 G C 0.837 175.529 174.900 -0.346 0.000 1.032 56 G CA -0.096 44.854 45.100 -0.250 0.000 0.623 56 G HN 0.581 nan 8.290 nan 0.000 0.506 57 R N -0.182 120.166 120.500 -0.254 0.000 2.397 57 R HA 0.489 4.829 4.340 0.000 0.000 0.241 57 R C 0.345 176.635 176.300 -0.016 0.000 0.914 57 R CA -0.121 55.890 56.100 -0.148 0.000 1.071 57 R CB -0.377 29.825 30.300 -0.163 0.000 1.116 57 R HN 0.783 nan 8.270 nan 0.000 0.524 58 Y N -0.908 119.336 120.300 -0.094 0.000 2.507 58 Y HA -0.196 4.354 4.550 0.000 0.000 0.021 58 Y C 1.109 176.965 175.900 -0.074 0.000 1.703 58 Y CA 0.468 58.521 58.100 -0.078 0.000 1.418 58 Y CB -1.230 37.186 38.460 -0.072 0.000 2.064 58 Y HN 0.225 nan 8.280 nan 0.000 0.254 59 G N 0.706 109.581 108.800 0.124 0.000 2.606 59 G HA2 0.447 4.407 3.960 0.000 0.000 0.252 59 G HA3 0.447 4.407 3.960 0.000 0.000 0.252 59 G C -0.240 174.681 174.900 0.035 0.000 1.206 59 G CA -0.558 44.565 45.100 0.037 0.000 0.861 59 G HN 0.419 nan 8.290 nan 0.000 0.561 60 Q N 0.893 120.701 119.800 0.015 0.000 2.217 60 Q HA 0.194 4.534 4.340 0.000 0.000 0.340 60 Q C 1.656 177.676 176.000 0.033 0.000 0.893 60 Q CA 0.002 55.819 55.803 0.024 0.000 1.142 60 Q CB 0.733 29.485 28.738 0.022 0.000 1.288 60 Q HN 0.711 nan 8.270 nan 0.000 0.426 61 G N 0.864 109.675 108.800 0.018 0.000 2.491 61 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 61 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 61 G C 1.263 176.172 174.900 0.015 0.000 1.180 61 G CA 1.114 46.224 45.100 0.016 0.000 0.774 61 G HN 0.516 nan 8.290 nan 0.000 0.562 62 G N 0.895 109.697 108.800 0.004 0.000 2.514 62 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 62 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 62 G C 1.847 176.740 174.900 -0.013 0.000 1.198 62 G CA 0.962 46.056 45.100 -0.010 0.000 0.780 62 G HN 0.425 nan 8.290 nan 0.000 0.565 63 L N 0.125 121.359 121.223 0.019 0.000 2.046 63 L HA -0.054 4.286 4.340 0.000 0.000 0.208 63 L C 2.935 179.852 176.870 0.077 0.000 1.077 63 L CA 0.764 55.623 54.840 0.031 0.000 0.747 63 L CB -0.380 41.803 42.059 0.208 0.000 0.896 63 L HN 0.234 nan 8.230 nan 0.000 0.432 64 I N -0.685 119.981 120.570 0.160 0.000 2.179 64 I HA -0.308 3.862 4.170 0.000 0.000 0.242 64 I C 2.812 178.972 176.117 0.073 0.000 1.088 64 I CA 1.356 62.765 61.300 0.182 0.000 1.357 64 I CB -0.340 37.729 38.000 0.115 0.000 1.051 64 I HN 0.221 nan 8.210 nan 0.000 0.409 65 R N 0.782 121.295 120.500 0.023 0.000 2.061 65 R HA -0.143 4.197 4.340 0.000 0.000 0.230 65 R C 2.230 178.501 176.300 -0.049 0.000 1.140 65 R CA 1.597 57.693 56.100 -0.007 0.000 0.940 65 R CB -0.386 29.908 30.300 -0.009 0.000 0.839 65 R HN 0.422 nan 8.270 nan 0.000 0.429 66 E N -0.197 119.956 120.200 -0.080 0.000 2.150 66 E HA -0.137 4.213 4.350 0.000 0.000 0.193 66 E C 1.981 178.459 176.600 -0.203 0.000 0.985 66 E CA 0.954 57.282 56.400 -0.120 0.000 0.814 66 E CB 0.157 29.791 29.700 -0.110 0.000 0.752 66 E HN 0.257 nan 8.360 nan 0.000 0.466 67 R N -1.326 118.962 120.500 -0.352 0.000 2.320 67 R HA 0.140 4.480 4.340 0.000 0.000 0.193 67 R C 1.729 177.692 176.300 -0.561 0.000 0.885 67 R CA 0.147 55.907 56.100 -0.568 0.000 1.085 67 R CB 0.184 29.926 30.300 -0.931 0.000 1.253 67 R HN 0.072 nan 8.270 nan 0.000 0.636 68 F N 0.785 120.715 119.950 -0.034 0.000 2.220 68 F HA 0.258 4.786 4.527 0.000 0.000 0.290 68 F C 2.459 178.238 175.800 -0.034 0.000 1.080 68 F CA 0.752 58.726 58.000 -0.043 0.000 1.318 68 F CB -0.886 38.085 39.000 -0.047 0.000 1.063 68 F HN -0.017 nan 8.300 nan 0.000 0.498 69 A N 0.630 123.531 122.820 0.134 0.000 1.908 69 A HA -0.201 4.119 4.320 0.000 0.000 0.218 69 A C 2.392 179.995 177.584 0.031 0.000 1.181 69 A CA 2.357 54.438 52.037 0.074 0.000 0.627 69 A CB -1.327 17.707 19.000 0.056 0.000 0.818 69 A HN 0.417 nan 8.150 nan 0.000 0.445 70 S N 0.116 115.816 115.700 -0.000 0.000 2.370 70 S HA -0.247 4.223 4.470 0.000 0.000 0.226 70 S C 1.989 176.582 174.600 -0.011 0.000 1.033 70 S CA 1.427 59.617 58.200 -0.017 0.000 1.011 70 S CB -0.515 62.659 63.200 -0.044 0.000 0.852 70 S HN 0.617 nan 8.310 nan 0.000 0.457 71 R N 0.744 121.238 120.500 -0.010 0.000 2.096 71 R HA 0.132 4.473 4.340 0.000 0.000 0.235 71 R C 2.351 178.657 176.300 0.010 0.000 1.127 71 R CA 1.617 57.716 56.100 -0.002 0.000 0.968 71 R CB -0.561 29.743 30.300 0.006 0.000 0.861 71 R HN 0.481 nan 8.270 nan 0.000 0.440 72 I N 0.715 121.298 120.570 0.022 0.000 2.202 72 I HA -0.285 3.885 4.170 0.000 0.000 0.242 72 I C 2.069 178.192 176.117 0.009 0.000 1.091 72 I CA 1.351 62.662 61.300 0.018 0.000 1.368 72 I CB -0.251 37.765 38.000 0.026 0.000 1.058 72 I HN 0.152 nan 8.210 nan 0.000 0.410 73 L N 0.127 121.355 121.223 0.009 0.000 2.201 73 L HA -0.153 4.187 4.340 0.000 0.000 0.212 73 L C 1.968 178.838 176.870 0.000 0.000 1.105 73 L CA 1.247 56.089 54.840 0.004 0.000 0.775 73 L CB -0.580 41.481 42.059 0.004 0.000 0.913 73 L HN 0.268 nan 8.230 nan 0.000 0.440 74 E N 0.306 120.505 120.200 -0.002 0.000 2.502 74 E HA 0.136 4.486 4.350 0.000 0.000 0.194 74 E C 0.653 177.251 176.600 -0.003 0.000 1.062 74 E CA -0.123 56.274 56.400 -0.005 0.000 0.867 74 E CB 0.269 29.964 29.700 -0.009 0.000 0.888 74 E HN 0.410 nan 8.360 nan 0.000 0.510 75 A N 1.397 124.217 122.820 -0.000 0.000 2.293 75 A HA 0.139 4.459 4.320 0.000 0.000 0.302 75 A C -0.317 177.267 177.584 0.000 0.000 1.119 75 A CA -0.662 51.376 52.037 0.001 0.000 0.823 75 A CB 0.680 19.682 19.000 0.004 0.000 1.097 75 A HN -0.038 nan 8.150 nan 0.000 0.491 76 D N 2.662 123.062 120.400 0.000 0.000 2.356 76 D HA 0.079 4.719 4.640 0.000 0.000 0.272 76 D C -1.047 175.252 176.300 -0.002 0.000 1.337 76 D CA -1.484 52.516 54.000 -0.001 0.000 0.970 76 D CB 0.621 41.421 40.800 -0.000 0.000 1.092 76 D HN 0.224 nan 8.370 nan 0.000 0.516 77 P HA -0.195 nan 4.420 nan 0.000 0.222 77 P C 0.632 177.928 177.300 -0.007 0.000 1.142 77 P CA 1.017 64.113 63.100 -0.006 0.000 0.788 77 P CB 0.272 31.968 31.700 -0.006 0.000 0.767 78 K N -0.133 120.264 120.400 -0.005 0.000 2.418 78 K HA 0.038 4.358 4.320 0.000 0.000 0.195 78 K C 1.548 178.145 176.600 -0.006 0.000 1.035 78 K CA 0.565 56.849 56.287 -0.006 0.000 1.003 78 K CB 0.112 32.609 32.500 -0.004 0.000 0.793 78 K HN 0.212 nan 8.250 nan 0.000 0.494 79 K N 0.677 121.074 120.400 -0.004 0.000 2.397 79 K HA 0.195 4.515 4.320 0.000 0.000 0.202 79 K C 0.621 177.219 176.600 -0.003 0.000 1.022 79 K CA 0.033 56.319 56.287 -0.002 0.000 1.141 79 K CB 0.540 33.041 32.500 0.002 0.000 0.857 79 K HN 0.023 nan 8.250 nan 0.000 0.514 80 L N 1.240 122.457 121.223 -0.009 0.000 3.066 80 L HA 0.317 4.657 4.340 0.000 0.000 0.265 80 L C -0.282 176.570 176.870 -0.030 0.000 1.232 80 L CA -0.115 54.716 54.840 -0.015 0.000 1.031 80 L CB 0.208 42.258 42.059 -0.015 0.000 1.379 80 L HN 0.022 nan 8.230 nan 0.000 0.563 81 L N -0.314 120.893 121.223 -0.026 0.000 2.313 81 L HA 0.452 4.792 4.340 0.000 0.000 0.268 81 L C 0.082 176.933 176.870 -0.032 0.000 1.010 81 L CA -1.007 53.814 54.840 -0.032 0.000 0.814 81 L CB 1.212 43.257 42.059 -0.024 0.000 1.304 81 L HN 0.138 nan 8.230 nan 0.000 0.441 82 N N -0.402 118.276 118.700 -0.037 0.000 2.290 82 N HA 0.023 4.763 4.740 0.000 0.000 0.269 82 N C 0.546 176.043 175.510 -0.022 0.000 1.295 82 N CA -0.435 52.595 53.050 -0.033 0.000 0.932 82 N CB 0.289 38.755 38.487 -0.036 0.000 1.128 82 N HN 0.459 nan 8.380 nan 0.000 0.532 83 E N -0.592 119.597 120.200 -0.018 0.000 2.038 83 E HA -0.198 4.152 4.350 0.000 0.000 0.195 83 E C 1.818 178.411 176.600 -0.012 0.000 1.000 83 E CA 1.892 58.284 56.400 -0.013 0.000 0.803 83 E CB -0.838 28.855 29.700 -0.011 0.000 0.750 83 E HN 0.723 nan 8.360 nan 0.000 0.448 84 A N -0.009 122.804 122.820 -0.012 0.000 2.070 84 A HA 0.024 4.345 4.320 0.000 0.000 0.220 84 A C 1.870 179.447 177.584 -0.011 0.000 1.159 84 A CA 1.637 53.668 52.037 -0.010 0.000 0.656 84 A CB -0.573 18.422 19.000 -0.010 0.000 0.800 84 A HN 0.370 nan 8.150 nan 0.000 0.453 85 G N -0.040 108.752 108.800 -0.014 0.000 2.153 85 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 85 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 85 G C 0.230 175.121 174.900 -0.015 0.000 0.994 85 G CA 1.138 46.229 45.100 -0.015 0.000 0.698 85 G HN 0.905 nan 8.290 nan 0.000 0.521 86 D N -0.996 119.395 120.400 -0.016 0.000 2.369 86 D HA 0.299 4.939 4.640 0.000 0.000 0.211 86 D C 0.676 176.964 176.300 -0.020 0.000 1.077 86 D CA 0.058 54.050 54.000 -0.015 0.000 0.842 86 D CB 0.417 41.210 40.800 -0.011 0.000 0.947 86 D HN 0.284 nan 8.370 nan 0.000 0.509 87 N N -0.277 118.406 118.700 -0.027 0.000 2.823 87 N HA 0.279 5.019 4.740 0.000 0.000 0.251 87 N C -1.553 173.925 175.510 -0.053 0.000 1.392 87 N CA -0.633 52.394 53.050 -0.038 0.000 0.864 87 N CB 1.475 39.938 38.487 -0.040 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.805 121.986 121.223 -0.071 0.000 2.439 88 L HA 0.219 4.559 4.340 0.000 0.000 0.269 88 L C 0.364 177.154 176.870 -0.135 0.000 1.179 88 L CA -0.150 54.635 54.840 -0.092 0.000 0.828 88 L CB 0.383 42.381 42.059 -0.101 0.000 1.106 88 L HN 0.469 nan 8.230 nan 0.000 0.467 89 D N 3.689 124.015 120.400 -0.125 0.000 2.412 89 D HA 0.211 4.852 4.640 0.000 0.000 0.224 89 D C -1.816 174.360 176.300 -0.206 0.000 1.093 89 D CA -2.070 51.840 54.000 -0.150 0.000 0.850 89 D CB 1.867 42.618 40.800 -0.082 0.000 1.046 89 D HN 0.145 nan 8.370 nan 0.000 0.507 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C 0.811 178.021 177.300 -0.150 0.000 1.163 90 P CA 1.088 63.867 63.100 -0.535 0.000 0.894 90 P CB 0.372 31.228 31.700 -1.406 0.000 0.791 91 D N -0.710 119.642 120.400 -0.079 0.000 2.178 91 D HA -0.138 4.502 4.640 0.000 0.000 0.201 91 D C 1.747 178.122 176.300 0.124 0.000 0.980 91 D CA 1.099 55.136 54.000 0.062 0.000 0.842 91 D CB -0.216 40.593 40.800 0.015 0.000 0.948 91 D HN 0.316 nan 8.370 nan 0.000 0.472 92 K N 0.450 120.878 120.400 0.046 0.000 2.103 92 K HA -0.033 4.287 4.320 0.000 0.000 0.204 92 K C 2.241 178.885 176.600 0.073 0.000 1.052 92 K CA 0.371 56.691 56.287 0.056 0.000 0.945 92 K CB 0.150 32.657 32.500 0.011 0.000 0.722 92 K HN -0.024 nan 8.250 nan 0.000 0.443 93 V N 0.178 120.124 119.914 0.053 0.000 2.358 93 V HA -0.223 3.897 4.120 0.000 0.000 0.246 93 V C 1.898 178.059 176.094 0.111 0.000 1.047 93 V CA 1.532 63.863 62.300 0.051 0.000 1.035 93 V CB -0.493 31.335 31.823 0.008 0.000 0.658 93 V HN 0.450 nan 8.190 nan 0.000 0.452 94 W N 1.028 122.327 121.300 -0.002 0.000 2.333 94 W HA -0.235 4.425 4.660 0.000 0.000 0.316 94 W C 2.547 179.090 176.519 0.039 0.000 1.215 94 W CA 2.488 59.854 57.345 0.036 0.000 1.278 94 W CB -0.422 29.073 29.460 0.059 0.000 1.154 94 W HN 0.188 nan 8.180 nan 0.000 0.486 95 A N 0.472 123.512 122.820 0.366 0.000 1.940 95 A HA -0.150 4.170 4.320 0.000 0.000 0.219 95 A C 2.039 179.649 177.584 0.043 0.000 1.176 95 A CA 2.698 54.867 52.037 0.219 0.000 0.631 95 A CB -1.569 17.557 19.000 0.210 0.000 0.814 95 A HN 0.437 nan 8.150 nan 0.000 0.446 96 A N 0.513 123.358 122.820 0.042 0.000 1.908 96 A HA -0.161 4.159 4.320 0.000 0.000 0.218 96 A C 2.271 179.850 177.584 -0.009 0.000 1.181 96 A CA 2.072 54.118 52.037 0.015 0.000 0.627 96 A CB -0.676 18.337 19.000 0.021 0.000 0.818 96 A HN 0.855 nan 8.150 nan 0.000 0.445 97 M N -3.197 116.375 119.600 -0.046 0.000 2.595 97 M HA 0.232 4.712 4.480 0.000 0.000 0.248 97 M C 1.083 177.379 176.300 -0.006 0.000 1.119 97 M CA 0.978 56.280 55.300 0.004 0.000 1.079 97 M CB -0.001 32.608 32.600 0.016 0.000 1.472 97 M HN 0.110 nan 8.290 nan 0.000 0.501 98 M N 2.175 121.654 119.600 -0.201 0.000 2.431 98 M HA 0.376 4.857 4.480 0.000 0.000 0.237 98 M C 0.578 176.841 176.300 -0.061 0.000 1.130 98 M CA -0.397 54.768 55.300 -0.225 0.000 1.002 98 M CB -0.663 31.561 32.600 -0.627 0.000 1.524 98 M HN 0.415 nan 8.290 nan 0.000 0.482 99 I N -0.436 120.123 120.570 -0.019 0.000 2.692 99 I HA 0.120 4.290 4.170 0.000 0.000 0.284 99 I C 0.195 176.318 176.117 0.010 0.000 1.159 99 I CA -0.018 61.284 61.300 0.004 0.000 1.423 99 I CB 0.213 38.217 38.000 0.006 0.000 1.380 99 I HN 0.283 nan 8.210 nan 0.000 0.580 100 N N 2.153 120.860 118.700 0.013 0.000 2.776 100 N HA -0.166 4.574 4.740 0.000 0.000 0.250 100 N C -0.805 174.717 175.510 0.020 0.000 1.112 100 N CA 0.918 53.974 53.050 0.010 0.000 0.733 100 N CB -1.002 37.481 38.487 -0.006 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.963 121.187 120.200 0.039 0.000 2.129 101 E HA 0.266 4.616 4.350 0.000 0.000 0.268 101 E C 0.336 176.971 176.600 0.057 0.000 0.900 101 E CA -0.351 56.091 56.400 0.069 0.000 0.755 101 E CB 1.313 31.078 29.700 0.108 0.000 1.117 101 E HN 0.139 nan 8.360 nan 0.000 0.410 102 K N 3.271 123.700 120.400 0.049 0.000 2.258 102 K HA 0.215 4.535 4.320 0.000 0.000 0.264 102 K C -1.810 174.813 176.600 0.038 0.000 1.007 102 K CA -1.228 55.081 56.287 0.036 0.000 0.941 102 K CB 0.165 32.678 32.500 0.021 0.000 0.966 102 K HN 0.311 nan 8.250 nan 0.000 0.480 103 P HA 0.028 nan 4.420 nan 0.000 0.271 103 P C 0.289 177.543 177.300 -0.077 0.000 1.233 103 P CA 0.023 63.138 63.100 0.024 0.000 0.789 103 P CB 0.386 32.110 31.700 0.039 0.000 0.951 104 G N -0.298 108.359 108.800 -0.238 0.000 2.750 104 G HA2 0.171 4.131 3.960 0.000 0.000 0.228 104 G HA3 0.171 4.131 3.960 0.000 0.000 0.228 104 G C 0.457 175.058 174.900 -0.497 0.000 1.367 104 G CA 0.315 45.161 45.100 -0.423 0.000 0.871 104 G HN 1.272 nan 8.290 nan 0.000 0.560 105 G N -1.517 107.107 108.800 -0.294 0.000 2.323 105 G HA2 -0.125 3.835 3.960 0.000 0.000 0.292 105 G HA3 -0.125 3.835 3.960 0.000 0.000 0.292 105 G C 0.280 175.167 174.900 -0.023 0.000 1.040 105 G CA 1.053 46.087 45.100 -0.110 0.000 0.942 105 G HN 1.678 nan 8.290 nan 0.000 0.506 106 H N 0.310 119.506 119.070 0.209 0.000 3.118 106 H HA 0.511 5.067 4.556 0.000 0.000 0.266 106 H C 0.944 176.426 175.328 0.257 0.000 1.465 106 H CA 0.685 56.917 56.048 0.307 0.000 1.460 106 H CB 0.342 30.332 29.762 0.379 0.000 1.661 106 H HN 0.893 nan 8.280 nan 0.000 0.516 107 G N 0.639 109.556 108.800 0.196 0.000 2.655 107 G HA2 0.308 4.268 3.960 0.000 0.000 0.296 107 G HA3 0.308 4.268 3.960 0.000 0.000 0.296 107 G C -0.169 174.689 174.900 -0.071 0.000 1.485 107 G CA -0.422 44.695 45.100 0.028 0.000 0.869 107 G HN 0.278 nan 8.290 nan 0.000 0.540 108 E N -0.850 119.233 120.200 -0.195 0.000 4.234 108 E HA -0.358 3.992 4.350 0.000 0.000 0.187 108 E C 2.189 178.720 176.600 -0.114 0.000 1.237 108 E CA 2.961 59.287 56.400 -0.122 0.000 2.362 108 E CB -0.893 28.791 29.700 -0.027 0.000 1.813 108 E HN 0.824 nan 8.360 nan 0.000 0.402 109 R N 0.933 121.413 120.500 -0.033 0.000 2.148 109 R HA -0.018 4.322 4.340 0.000 0.000 0.227 109 R C 2.032 178.112 176.300 -0.366 0.000 1.103 109 R CA 2.001 58.104 56.100 0.006 0.000 0.983 109 R CB -0.450 30.022 30.300 0.286 0.000 0.874 109 R HN 0.351 nan 8.270 nan 0.000 0.451 110 S N 0.514 115.875 115.700 -0.565 0.000 2.423 110 S HA -0.036 4.434 4.470 0.000 0.000 0.231 110 S C 1.952 176.153 174.600 -0.665 0.000 1.014 110 S CA 0.890 58.365 58.200 -1.208 0.000 0.965 110 S CB -0.130 62.405 63.200 -1.109 0.000 0.785 110 S HN 0.171 nan 8.310 nan 0.000 0.495 111 V N 2.008 121.650 119.914 -0.454 0.000 2.446 111 V HA 0.068 4.188 4.120 0.000 0.000 0.244 111 V C 3.089 179.055 176.094 -0.213 0.000 1.039 111 V CA 1.280 63.397 62.300 -0.305 0.000 1.045 111 V CB -1.345 30.322 31.823 -0.260 0.000 0.681 111 V HN 0.626 nan 8.190 nan 0.000 0.459 112 A N 0.243 122.941 122.820 -0.202 0.000 1.858 112 A HA -0.158 4.162 4.320 0.000 0.000 0.216 112 A C 2.381 179.824 177.584 -0.235 0.000 1.190 112 A CA 2.185 54.143 52.037 -0.132 0.000 0.617 112 A CB -0.797 18.217 19.000 0.024 0.000 0.827 112 A HN 0.303 nan 8.150 nan 0.000 0.443 113 V N 0.075 119.706 119.914 -0.472 0.000 2.343 113 V HA -0.179 3.942 4.120 0.000 0.000 0.247 113 V C 2.814 178.857 176.094 -0.084 0.000 1.051 113 V CA 1.938 64.008 62.300 -0.382 0.000 1.036 113 V CB -1.533 30.033 31.823 -0.429 0.000 0.654 113 V HN 0.633 nan 8.190 nan 0.000 0.451 114 G N -1.013 107.736 108.800 -0.086 0.000 2.440 114 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 114 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 114 G C 1.793 176.695 174.900 0.003 0.000 1.154 114 G CA 1.602 46.713 45.100 0.018 0.000 0.767 114 G HN 0.453 nan 8.290 nan 0.000 0.552 115 T N 0.150 114.675 114.554 -0.048 0.000 2.904 115 T HA 0.048 4.398 4.350 0.000 0.000 0.267 115 T C 2.435 177.150 174.700 0.024 0.000 1.059 115 T CA 0.851 62.928 62.100 -0.039 0.000 1.137 115 T CB -0.206 68.636 68.868 -0.043 0.000 0.879 115 T HN 0.264 nan 8.240 nan 0.000 0.467 116 I N 1.308 121.897 120.570 0.031 0.000 2.252 116 I HA -0.099 4.071 4.170 0.000 0.000 0.245 116 I C 2.565 178.751 176.117 0.115 0.000 1.102 116 I CA 1.565 62.902 61.300 0.063 0.000 1.385 116 I CB -0.392 37.632 38.000 0.040 0.000 1.064 116 I HN 0.388 nan 8.210 nan 0.000 0.414 117 D N 1.204 121.701 120.400 0.161 0.000 2.149 117 D HA -0.271 4.369 4.640 0.000 0.000 0.198 117 D C 2.244 178.757 176.300 0.354 0.000 0.990 117 D CA 1.458 55.641 54.000 0.305 0.000 0.839 117 D CB 0.001 41.054 40.800 0.421 0.000 0.948 117 D HN 0.303 nan 8.370 nan 0.000 0.460 118 M N 0.501 120.229 119.600 0.214 0.000 2.065 118 M HA -0.198 4.282 4.480 0.000 0.000 0.259 118 M C 2.297 178.739 176.300 0.236 0.000 1.069 118 M CA 2.076 57.483 55.300 0.179 0.000 1.110 118 M CB -0.118 32.503 32.600 0.035 0.000 1.328 118 M HN 0.088 nan 8.290 nan 0.000 0.405 119 A N -0.505 122.433 122.820 0.196 0.000 1.902 119 A HA -0.117 4.203 4.320 0.000 0.000 0.217 119 A C 2.033 179.697 177.584 0.133 0.000 1.181 119 A CA 1.827 53.970 52.037 0.176 0.000 0.623 119 A CB -1.124 17.950 19.000 0.124 0.000 0.818 119 A HN 0.440 nan 8.150 nan 0.000 0.443 120 V N -2.144 117.844 119.914 0.123 0.000 2.287 120 V HA -0.302 3.818 4.120 0.000 0.000 0.248 120 V C 2.269 178.373 176.094 0.017 0.000 1.053 120 V CA 1.985 64.304 62.300 0.032 0.000 1.027 120 V CB -1.052 30.761 31.823 -0.017 0.000 0.646 120 V HN 0.802 nan 8.190 nan 0.000 0.447 121 W N 0.256 121.587 121.300 0.052 0.000 2.402 121 W HA -0.128 4.532 4.660 0.000 0.000 0.286 121 W C 2.338 178.871 176.519 0.024 0.000 1.221 121 W CA 1.508 58.876 57.345 0.038 0.000 1.257 121 W CB -0.438 29.045 29.460 0.039 0.000 1.120 121 W HN 0.319 nan 8.180 nan 0.000 0.551 122 D N -0.101 120.450 120.400 0.251 0.000 2.097 122 D HA -0.190 4.450 4.640 0.000 0.000 0.195 122 D C 2.194 178.554 176.300 0.099 0.000 0.989 122 D CA 2.120 56.215 54.000 0.158 0.000 0.827 122 D CB -0.454 40.460 40.800 0.190 0.000 0.966 122 D HN -0.008 nan 8.370 nan 0.000 0.456 123 A N -0.051 122.806 122.820 0.063 0.000 1.858 123 A HA -0.116 4.204 4.320 0.000 0.000 0.216 123 A C 2.594 180.182 177.584 0.006 0.000 1.190 123 A CA 1.790 53.834 52.037 0.012 0.000 0.617 123 A CB -0.993 17.995 19.000 -0.020 0.000 0.827 123 A HN 0.195 nan 8.150 nan 0.000 0.443 124 V N 0.032 119.940 119.914 -0.009 0.000 2.282 124 V HA -0.323 3.797 4.120 0.000 0.000 0.249 124 V C 3.057 179.161 176.094 0.016 0.000 1.057 124 V CA 2.222 64.502 62.300 -0.034 0.000 1.032 124 V CB -1.334 30.413 31.823 -0.127 0.000 0.645 124 V HN 0.637 nan 8.190 nan 0.000 0.447 125 A N -0.548 122.312 122.820 0.067 0.000 1.933 125 A HA -0.229 4.091 4.320 0.000 0.000 0.218 125 A C 2.295 179.892 177.584 0.021 0.000 1.175 125 A CA 1.956 54.028 52.037 0.057 0.000 0.628 125 A CB -0.418 18.627 19.000 0.075 0.000 0.814 125 A HN 0.566 nan 8.150 nan 0.000 0.444 126 K N -0.430 119.985 120.400 0.025 0.000 2.057 126 K HA -0.003 4.317 4.320 0.000 0.000 0.206 126 K C 1.736 178.341 176.600 0.007 0.000 1.050 126 K CA 1.450 57.747 56.287 0.017 0.000 0.935 126 K CB -0.336 32.181 32.500 0.028 0.000 0.715 126 K HN 0.513 nan 8.250 nan 0.000 0.439 127 I N 0.864 121.436 120.570 0.003 0.000 2.361 127 I HA -0.234 3.936 4.170 0.000 0.000 0.251 127 I C 2.134 178.248 176.117 -0.005 0.000 1.133 127 I CA 0.914 62.212 61.300 -0.004 0.000 1.413 127 I CB -0.198 37.794 38.000 -0.013 0.000 1.073 127 I HN 0.141 nan 8.210 nan 0.000 0.424 128 A N 0.207 123.024 122.820 -0.004 0.000 2.218 128 A HA 0.306 4.626 4.320 0.000 0.000 0.209 128 A C 1.821 179.399 177.584 -0.009 0.000 1.168 128 A CA 0.676 52.710 52.037 -0.005 0.000 0.804 128 A CB -0.486 18.514 19.000 0.000 0.000 0.834 128 A HN 0.519 nan 8.150 nan 0.000 0.482 129 G N -0.299 108.496 108.800 -0.009 0.000 2.198 129 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 129 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 129 G C 0.048 174.928 174.900 -0.032 0.000 1.025 129 G CA 0.889 45.980 45.100 -0.015 0.000 0.769 129 G HN 0.626 nan 8.290 nan 0.000 0.507 130 K N -0.504 119.870 120.400 -0.044 0.000 2.400 130 K HA 0.552 4.872 4.320 0.000 0.000 0.246 130 K C -3.019 173.505 176.600 -0.127 0.000 0.995 130 K CA -2.374 53.859 56.287 -0.090 0.000 0.840 130 K CB 2.416 34.862 32.500 -0.090 0.000 1.293 130 K HN -0.097 nan 8.250 nan 0.000 0.445 131 P HA 0.030 nan 4.420 nan 0.000 0.276 131 P C 0.441 177.551 177.300 -0.316 0.000 1.230 131 P CA -0.398 62.512 63.100 -0.318 0.000 0.776 131 P CB 0.589 31.908 31.700 -0.635 0.000 0.888 132 L N 5.128 126.283 121.223 -0.113 0.000 2.064 132 L HA -0.226 4.114 4.340 0.000 0.000 0.216 132 L C 1.815 178.674 176.870 -0.019 0.000 1.077 132 L CA 2.159 56.993 54.840 -0.011 0.000 0.766 132 L CB -1.575 40.514 42.059 0.050 0.000 0.890 132 L HN 0.445 nan 8.230 nan 0.000 0.435 133 F N -1.282 118.660 119.950 -0.015 0.000 2.269 133 F HA -0.072 4.455 4.527 0.000 0.000 0.301 133 F C 2.205 178.005 175.800 0.000 0.000 1.082 133 F CA 0.888 58.874 58.000 -0.024 0.000 1.360 133 F CB -0.880 38.102 39.000 -0.030 0.000 1.041 133 F HN -0.063 nan 8.300 nan 0.000 0.512 134 R N 0.879 121.035 120.500 -0.574 0.000 2.073 134 R HA -0.016 4.324 4.340 0.000 0.000 0.229 134 R C 2.244 178.488 176.300 -0.094 0.000 1.120 134 R CA 1.162 57.075 56.100 -0.312 0.000 0.967 134 R CB -1.303 28.730 30.300 -0.447 0.000 0.862 134 R HN 0.404 nan 8.270 nan 0.000 0.436 135 L N 1.228 122.401 121.223 -0.083 0.000 2.083 135 L HA -0.096 4.244 4.340 0.000 0.000 0.209 135 L C 2.150 179.082 176.870 0.102 0.000 1.083 135 L CA 1.483 56.339 54.840 0.027 0.000 0.752 135 L CB -0.571 41.526 42.059 0.064 0.000 0.899 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 L N -0.972 120.309 121.223 0.096 0.000 1.994 136 L HA -0.206 4.134 4.340 0.000 0.000 0.208 136 L C 2.633 179.592 176.870 0.148 0.000 1.071 136 L CA 1.367 56.278 54.840 0.118 0.000 0.745 136 L CB -0.720 41.338 42.059 -0.002 0.000 0.892 136 L HN 0.395 nan 8.230 nan 0.000 0.431 137 A N -0.440 122.439 122.820 0.099 0.000 1.908 137 A HA -0.266 4.054 4.320 0.000 0.000 0.218 137 A C 2.093 179.755 177.584 0.131 0.000 1.181 137 A CA 1.882 53.982 52.037 0.105 0.000 0.627 137 A CB -0.533 18.530 19.000 0.104 0.000 0.818 137 A HN 0.474 nan 8.150 nan 0.000 0.445 138 E N -0.601 119.661 120.200 0.103 0.000 2.023 138 E HA -0.225 4.125 4.350 0.000 0.000 0.196 138 E C 2.296 178.959 176.600 0.106 0.000 1.003 138 E CA 1.406 57.857 56.400 0.086 0.000 0.809 138 E CB -0.202 29.532 29.700 0.057 0.000 0.755 138 E HN 0.552 nan 8.360 nan 0.000 0.449 139 R N -0.310 120.275 120.500 0.142 0.000 2.170 139 R HA -0.149 4.191 4.340 0.000 0.000 0.242 139 R C 1.648 177.980 176.300 0.053 0.000 1.145 139 R CA 1.231 57.402 56.100 0.118 0.000 0.984 139 R CB -0.211 30.200 30.300 0.185 0.000 0.869 139 R HN 0.277 nan 8.270 nan 0.000 0.455 140 H N -1.405 117.695 119.070 0.050 0.000 2.551 140 H HA 0.222 4.778 4.556 0.000 0.000 0.271 140 H C 0.782 176.130 175.328 0.035 0.000 0.984 140 H CA 0.539 56.611 56.048 0.041 0.000 1.164 140 H CB 0.890 30.677 29.762 0.042 0.000 1.437 140 H HN 0.355 nan 8.280 nan 0.000 0.550 141 G N 1.021 109.896 108.800 0.124 0.000 2.272 141 G HA2 -0.189 3.772 3.960 0.000 0.000 0.280 141 G HA3 -0.189 3.772 3.960 0.000 0.000 0.280 141 G C 0.065 175.016 174.900 0.086 0.000 1.067 141 G CA 0.513 45.662 45.100 0.081 0.000 0.902 141 G HN 0.554 nan 8.290 nan 0.000 0.500 142 V N -4.573 115.401 119.914 0.099 0.000 3.160 142 V HA 0.962 5.083 4.120 0.000 0.000 0.310 142 V C -0.402 175.736 176.094 0.075 0.000 1.181 142 V CA -2.115 60.234 62.300 0.082 0.000 1.047 142 V CB 2.103 33.977 31.823 0.086 0.000 1.068 142 V HN 0.133 nan 8.190 nan 0.000 0.441 143 K N 2.125 122.564 120.400 0.066 0.000 2.240 143 K HA 0.837 5.157 4.320 0.000 0.000 0.271 143 K C 0.264 176.913 176.600 0.081 0.000 1.018 143 K CA 0.372 56.700 56.287 0.069 0.000 0.874 143 K CB 1.121 33.655 32.500 0.056 0.000 1.098 143 K HN 1.182 nan 8.250 nan 0.000 0.458 144 A N 2.981 125.869 122.820 0.114 0.000 2.366 144 A HA 0.243 4.563 4.320 0.000 0.000 0.250 144 A C -0.102 177.544 177.584 0.104 0.000 1.099 144 A CA -0.136 51.987 52.037 0.143 0.000 0.794 144 A CB 0.162 19.342 19.000 0.299 0.000 1.056 144 A HN 0.719 nan 8.150 nan 0.000 0.499 145 N N 0.153 118.886 118.700 0.054 0.000 2.461 145 N HA 0.304 5.044 4.740 0.000 0.000 0.284 145 N C -2.271 173.186 175.510 -0.089 0.000 1.049 145 N CA -1.760 51.295 53.050 0.008 0.000 0.889 145 N CB 2.135 40.632 38.487 0.015 0.000 1.365 145 N HN 0.253 nan 8.380 nan 0.000 0.499 146 P HA -0.059 nan 4.420 nan 0.000 0.221 146 P C 0.168 177.354 177.300 -0.190 0.000 1.150 146 P CA 0.526 63.475 63.100 -0.252 0.000 0.800 146 P CB 0.686 32.308 31.700 -0.129 0.000 0.787 147 R N 0.912 121.361 120.500 -0.084 0.000 2.288 147 R HA 0.336 4.676 4.340 0.000 0.000 0.330 147 R C -0.944 175.392 176.300 0.060 0.000 1.069 147 R CA -0.095 55.993 56.100 -0.019 0.000 0.941 147 R CB 0.149 30.443 30.300 -0.009 0.000 0.998 147 R HN -0.129 nan 8.270 nan 0.000 0.452 148 V N 6.602 126.540 119.914 0.041 0.000 2.448 148 V HA 0.249 4.369 4.120 0.000 0.000 0.295 148 V C -0.280 175.825 176.094 0.018 0.000 1.025 148 V CA -0.878 61.451 62.300 0.049 0.000 0.859 148 V CB 1.303 33.088 31.823 -0.063 0.000 0.988 148 V HN 0.637 nan 8.190 nan 0.000 0.431 149 F N 6.855 126.715 119.950 -0.151 0.000 2.484 149 F HA 0.571 5.098 4.527 0.000 0.000 0.360 149 F C 0.038 175.703 175.800 -0.226 0.000 1.101 149 F CA 0.005 57.700 58.000 -0.508 0.000 1.251 149 F CB 0.901 39.691 39.000 -0.349 0.000 1.132 149 F HN 0.399 nan 8.300 nan 0.000 0.570 150 V N 4.607 123.844 119.914 -1.128 0.000 2.841 150 V HA 0.611 4.731 4.120 0.000 0.000 0.310 150 V C -1.551 174.050 176.094 -0.821 0.000 1.090 150 V CA -1.022 60.815 62.300 -0.773 0.000 0.930 150 V CB 1.107 32.796 31.823 -0.224 0.000 1.014 150 V HN 0.899 nan 8.190 nan 0.000 0.425 151 Y N 1.875 121.759 120.300 -0.693 0.000 2.536 151 Y HA 0.965 5.515 4.550 0.000 0.000 0.347 151 Y C -0.079 175.412 175.900 -0.681 0.000 1.000 151 Y CA -1.048 56.699 58.100 -0.588 0.000 1.051 151 Y CB 1.779 39.906 38.460 -0.555 0.000 1.259 151 Y HN 1.062 nan 8.280 nan 0.000 0.468 152 A N 2.347 124.641 122.820 -0.877 0.000 2.289 152 A HA 0.780 5.100 4.320 0.000 0.000 0.298 152 A C -0.440 176.670 177.584 -0.789 0.000 1.208 152 A CA -0.192 51.079 52.037 -1.276 0.000 0.845 152 A CB -0.439 17.475 19.000 -1.809 0.000 1.125 152 A HN 1.297 nan 8.150 nan 0.000 0.517 153 A N 2.406 124.823 122.820 -0.673 0.000 2.287 153 A HA 0.836 5.156 4.320 0.000 0.000 0.317 153 A C 0.564 178.106 177.584 -0.070 0.000 1.220 153 A CA 0.265 52.162 52.037 -0.234 0.000 0.835 153 A CB 0.757 19.700 19.000 -0.095 0.000 1.180 153 A HN 1.987 nan 8.150 nan 0.000 0.500 154 G N 0.471 109.252 108.800 -0.032 0.000 2.929 154 G HA2 0.546 4.506 3.960 0.000 0.000 0.123 154 G HA3 0.546 4.506 3.960 0.000 0.000 0.123 154 G C 0.660 175.546 174.900 -0.024 0.000 1.212 154 G CA 0.617 45.807 45.100 0.150 0.000 1.238 154 G HN 2.163 nan 8.290 nan 0.000 0.617 155 G N -0.503 108.343 108.800 0.076 0.000 2.273 155 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 155 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 155 G C 0.162 174.951 174.900 -0.185 0.000 1.047 155 G CA 0.828 45.894 45.100 -0.057 0.000 0.869 155 G HN 0.727 nan 8.290 nan 0.000 0.502 156 Y N -1.446 118.807 120.300 -0.078 0.000 2.299 156 Y HA 0.504 5.055 4.550 0.000 0.000 0.335 156 Y C 1.049 176.909 175.900 -0.067 0.000 1.287 156 Y CA -0.359 57.706 58.100 -0.058 0.000 1.424 156 Y CB 0.509 38.974 38.460 0.009 0.000 1.326 156 Y HN 0.223 nan 8.280 nan 0.000 0.567 157 Y N 0.970 121.449 120.300 0.299 0.000 2.336 157 Y HA 0.248 4.798 4.550 0.000 0.000 0.335 157 Y C -0.635 175.430 175.900 0.275 0.000 1.046 157 Y CA -0.325 57.911 58.100 0.226 0.000 1.198 157 Y CB 0.257 38.822 38.460 0.175 0.000 1.182 157 Y HN 0.415 nan 8.280 nan 0.000 0.502 158 Y N 5.232 125.664 120.300 0.221 0.000 2.477 158 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 158 Y C -2.446 173.520 175.900 0.109 0.000 0.981 158 Y CA -3.085 55.094 58.100 0.131 0.000 1.033 158 Y CB 1.963 40.463 38.460 0.067 0.000 1.245 158 Y HN 0.421 nan 8.280 nan 0.000 0.455 159 P HA 0.139 nan 4.420 nan 0.000 0.261 159 P C 0.499 177.839 177.300 0.068 0.000 1.203 159 P CA 1.557 64.609 63.100 -0.081 0.000 0.767 159 P CB 0.521 32.101 31.700 -0.200 0.000 0.785 160 G N 2.416 111.273 108.800 0.095 0.000 2.159 160 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 160 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 160 G C 0.159 175.140 174.900 0.135 0.000 0.977 160 G CA 0.071 45.235 45.100 0.106 0.000 0.652 160 G HN 0.710 nan 8.290 nan 0.000 0.531 161 K N 0.822 121.330 120.400 0.180 0.000 2.276 161 K HA 0.559 4.879 4.320 0.000 0.000 0.285 161 K C 0.987 177.651 176.600 0.106 0.000 1.062 161 K CA 0.232 56.609 56.287 0.149 0.000 0.918 161 K CB 0.260 32.881 32.500 0.202 0.000 1.055 161 K HN 0.292 nan 8.250 nan 0.000 0.477 162 G N 2.665 111.504 108.800 0.065 0.000 2.705 162 G HA2 0.221 4.181 3.960 0.000 0.000 0.299 162 G HA3 0.221 4.181 3.960 0.000 0.000 0.299 162 G C 0.824 175.742 174.900 0.030 0.000 1.315 162 G CA -0.769 44.363 45.100 0.052 0.000 1.045 162 G HN 0.629 nan 8.290 nan 0.000 0.517 163 L N 0.366 121.604 121.223 0.024 0.000 2.079 163 L HA -0.181 4.159 4.340 0.000 0.000 0.210 163 L C 3.289 180.155 176.870 -0.006 0.000 1.081 163 L CA 1.906 56.750 54.840 0.008 0.000 0.752 163 L CB -0.666 41.398 42.059 0.008 0.000 0.896 163 L HN 0.677 nan 8.230 nan 0.000 0.433 164 S N 0.258 115.955 115.700 -0.004 0.000 2.365 164 S HA -0.292 4.178 4.470 0.000 0.000 0.221 164 S C 1.949 176.532 174.600 -0.028 0.000 1.037 164 S CA 1.599 59.791 58.200 -0.014 0.000 1.060 164 S CB -0.644 62.551 63.200 -0.009 0.000 0.974 164 S HN 0.327 nan 8.310 nan 0.000 0.427 165 M N 1.047 120.631 119.600 -0.027 0.000 2.117 165 M HA 0.032 4.512 4.480 0.000 0.000 0.262 165 M C 2.457 178.719 176.300 -0.064 0.000 1.065 165 M CA 1.352 56.623 55.300 -0.050 0.000 1.114 165 M CB -0.586 31.989 32.600 -0.041 0.000 1.361 165 M HN 0.320 nan 8.290 nan 0.000 0.408 166 L N 0.008 121.206 121.223 -0.042 0.000 1.990 166 L HA -0.303 4.037 4.340 0.000 0.000 0.213 166 L C 2.810 179.644 176.870 -0.061 0.000 1.072 166 L CA 1.624 56.435 54.840 -0.048 0.000 0.755 166 L CB -0.364 41.675 42.059 -0.033 0.000 0.889 166 L HN 0.306 nan 8.230 nan 0.000 0.432 167 R N -0.500 119.969 120.500 -0.051 0.000 2.096 167 R HA -0.185 4.155 4.340 0.000 0.000 0.240 167 R C 2.123 178.376 176.300 -0.079 0.000 1.139 167 R CA 1.561 57.630 56.100 -0.052 0.000 0.952 167 R CB -1.023 29.254 30.300 -0.039 0.000 0.854 167 R HN 0.558 nan 8.270 nan 0.000 0.436 168 G N 1.021 109.767 108.800 -0.090 0.000 2.446 168 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 168 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 168 G C 1.303 176.087 174.900 -0.193 0.000 1.168 168 G CA 0.973 46.002 45.100 -0.118 0.000 0.771 168 G HN 0.479 nan 8.290 nan 0.000 0.551 169 E N -0.391 119.673 120.200 -0.227 0.000 2.049 169 E HA -0.214 4.136 4.350 0.000 0.000 0.198 169 E C 2.574 178.810 176.600 -0.607 0.000 1.007 169 E CA 1.460 57.616 56.400 -0.407 0.000 0.809 169 E CB -0.172 29.370 29.700 -0.263 0.000 0.749 169 E HN 0.277 nan 8.360 nan 0.000 0.450 170 M N 0.452 119.897 119.600 -0.258 0.000 2.065 170 M HA -0.147 4.333 4.480 0.000 0.000 0.259 170 M C 2.447 178.695 176.300 -0.087 0.000 1.069 170 M CA 1.486 56.745 55.300 -0.069 0.000 1.110 170 M CB -1.267 31.341 32.600 0.013 0.000 1.328 170 M HN 0.070 nan 8.290 nan 0.000 0.405 171 R N 0.758 121.196 120.500 -0.103 0.000 2.105 171 R HA -0.083 4.257 4.340 0.000 0.000 0.239 171 R C 2.168 178.417 176.300 -0.085 0.000 1.135 171 R CA 2.069 58.130 56.100 -0.065 0.000 0.967 171 R CB -1.435 28.827 30.300 -0.064 0.000 0.861 171 R HN 0.440 nan 8.270 nan 0.000 0.442 172 G N -0.906 107.772 108.800 -0.204 0.000 2.440 172 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 172 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 172 G C 0.987 175.829 174.900 -0.096 0.000 1.154 172 G CA 1.052 46.025 45.100 -0.211 0.000 0.767 172 G HN 0.377 nan 8.290 nan 0.000 0.552 173 Y N 0.144 120.466 120.300 0.037 0.000 2.163 173 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 173 Y C 2.725 178.745 175.900 0.200 0.000 1.136 173 Y CA 0.232 58.408 58.100 0.126 0.000 1.147 173 Y CB -0.938 37.512 38.460 -0.017 0.000 0.987 173 Y HN 0.045 nan 8.280 nan 0.000 0.509 174 L N 0.162 121.528 121.223 0.237 0.000 2.079 174 L HA -0.221 4.119 4.340 0.000 0.000 0.210 174 L C 1.878 178.804 176.870 0.093 0.000 1.081 174 L CA 1.723 56.651 54.840 0.148 0.000 0.752 174 L CB -0.909 41.197 42.059 0.078 0.000 0.896 174 L HN 0.141 nan 8.230 nan 0.000 0.433 175 D N -0.562 119.878 120.400 0.067 0.000 2.221 175 D HA -0.163 4.477 4.640 0.000 0.000 0.204 175 D C 2.109 178.429 176.300 0.033 0.000 0.982 175 D CA 0.961 54.979 54.000 0.031 0.000 0.857 175 D CB -0.067 40.738 40.800 0.008 0.000 0.934 175 D HN 0.284 nan 8.370 nan 0.000 0.475 176 R N -0.963 119.584 120.500 0.078 0.000 2.317 176 R HA 0.210 4.550 4.340 0.000 0.000 0.208 176 R C 1.147 177.364 176.300 -0.139 0.000 0.914 176 R CA 0.495 56.609 56.100 0.023 0.000 1.060 176 R CB 0.590 30.974 30.300 0.140 0.000 1.015 176 R HN 0.194 nan 8.270 nan 0.000 0.498 177 G N -0.562 108.179 108.800 -0.098 0.000 2.201 177 G HA2 -0.274 3.686 3.960 0.000 0.000 0.212 177 G HA3 -0.274 3.686 3.960 0.000 0.000 0.212 177 G C -0.174 174.613 174.900 -0.188 0.000 0.994 177 G CA -0.499 44.498 45.100 -0.171 0.000 0.644 177 G HN 0.205 nan 8.290 nan 0.000 0.508 178 Y N 1.380 121.675 120.300 -0.009 0.000 2.426 178 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 178 Y C 1.622 177.500 175.900 -0.036 0.000 1.256 178 Y CA 0.663 58.730 58.100 -0.055 0.000 1.451 178 Y CB 0.479 38.895 38.460 -0.072 0.000 1.342 178 Y HN 0.388 nan 8.280 nan 0.000 0.600 179 N N -1.412 117.353 118.700 0.109 0.000 2.240 179 N HA 0.346 5.086 4.740 0.000 0.000 0.240 179 N C -1.552 173.922 175.510 -0.059 0.000 1.277 179 N CA -0.040 53.034 53.050 0.041 0.000 0.873 179 N CB 0.727 39.250 38.487 0.060 0.000 1.222 179 N HN 0.232 nan 8.380 nan 0.000 0.507 180 V N 1.538 121.396 119.914 -0.093 0.000 2.655 180 V HA 0.393 4.513 4.120 0.000 0.000 0.301 180 V C -0.558 175.403 176.094 -0.222 0.000 1.082 180 V CA -0.811 61.317 62.300 -0.286 0.000 0.899 180 V CB 1.908 33.455 31.823 -0.461 0.000 1.014 180 V HN 0.168 nan 8.190 nan 0.000 0.429 181 V N 1.950 121.727 119.914 -0.228 0.000 2.864 181 V HA 0.805 4.926 4.120 0.000 0.000 0.314 181 V C -0.692 175.273 176.094 -0.215 0.000 1.073 181 V CA -0.991 61.194 62.300 -0.191 0.000 0.956 181 V CB 2.095 33.885 31.823 -0.055 0.000 1.023 181 V HN 0.845 nan 8.190 nan 0.000 0.435 182 K N 3.240 123.540 120.400 -0.166 0.000 2.371 182 K HA 0.819 5.139 4.320 0.000 0.000 0.251 182 K C -0.907 175.638 176.600 -0.093 0.000 0.934 182 K CA -0.849 55.354 56.287 -0.140 0.000 0.798 182 K CB 2.147 34.610 32.500 -0.061 0.000 1.204 182 K HN 1.039 nan 8.250 nan 0.000 0.427 183 M N 1.236 120.782 119.600 -0.091 0.000 2.644 183 M HA 0.574 5.054 4.480 0.000 0.000 0.304 183 M C -0.965 175.250 176.300 -0.141 0.000 1.215 183 M CA -1.086 54.140 55.300 -0.123 0.000 0.871 183 M CB 1.896 34.434 32.600 -0.103 0.000 1.740 183 M HN 0.148 nan 8.290 nan 0.000 0.464 184 K N 2.657 122.904 120.400 -0.255 0.000 2.154 184 K HA 0.731 5.051 4.320 0.000 0.000 0.264 184 K C -0.432 176.105 176.600 -0.105 0.000 1.008 184 K CA -0.314 55.850 56.287 -0.205 0.000 0.937 184 K CB 1.474 33.792 32.500 -0.303 0.000 1.002 184 K HN 0.928 nan 8.250 nan 0.000 0.469 185 I N -4.463 116.171 120.570 0.106 0.000 3.102 185 I HA 0.575 4.745 4.170 0.000 0.000 0.310 185 I C 0.439 176.739 176.117 0.305 0.000 1.246 185 I CA -0.713 60.756 61.300 0.283 0.000 0.979 185 I CB 2.239 40.400 38.000 0.269 0.000 1.267 185 I HN 0.630 nan 8.210 nan 0.000 0.451 186 G N 1.981 111.029 108.800 0.413 0.000 2.141 186 G HA2 -0.155 3.805 3.960 0.000 0.000 0.231 186 G HA3 -0.155 3.805 3.960 0.000 0.000 0.231 186 G C 0.583 175.623 174.900 0.233 0.000 0.984 186 G CA 0.096 45.433 45.100 0.395 0.000 0.660 186 G HN 1.509 nan 8.290 nan 0.000 0.525 187 G N -0.909 107.944 108.800 0.089 0.000 3.519 187 G HA2 0.788 4.748 3.960 0.000 0.000 0.269 187 G HA3 0.788 4.748 3.960 0.000 0.000 0.269 187 G C 0.274 174.854 174.900 -0.533 0.000 1.028 187 G CA 1.477 46.317 45.100 -0.433 0.000 0.809 187 G HN 1.733 nan 8.290 nan 0.000 0.521 188 A N -0.275 122.472 122.820 -0.122 0.000 2.602 188 A HA 0.810 5.131 4.320 0.000 0.000 0.290 188 A C -3.152 174.512 177.584 0.133 0.000 1.114 188 A CA -1.206 50.828 52.037 -0.004 0.000 0.683 188 A CB 0.771 19.834 19.000 0.105 0.000 1.281 188 A HN -0.032 nan 8.150 nan 0.000 0.416 189 P HA 0.104 nan 4.420 nan 0.000 0.265 189 P C 1.176 178.536 177.300 0.099 0.000 1.193 189 P CA -0.034 63.117 63.100 0.086 0.000 0.765 189 P CB 0.413 32.138 31.700 0.042 0.000 0.823 190 I N 2.701 123.294 120.570 0.038 0.000 2.229 190 I HA -0.341 3.829 4.170 0.000 0.000 0.250 190 I C 1.541 177.573 176.117 -0.142 0.000 1.096 190 I CA 1.819 62.993 61.300 -0.209 0.000 1.358 190 I CB 0.144 37.761 38.000 -0.639 0.000 1.047 190 I HN 0.371 nan 8.210 nan 0.000 0.422 191 E N 0.446 120.601 120.200 -0.075 0.000 2.106 191 E HA -0.270 4.080 4.350 0.000 0.000 0.192 191 E C 1.930 178.535 176.600 0.009 0.000 0.984 191 E CA 1.232 57.610 56.400 -0.036 0.000 0.806 191 E CB -0.195 29.491 29.700 -0.024 0.000 0.750 191 E HN 0.658 nan 8.360 nan 0.000 0.458 192 E N 0.757 120.981 120.200 0.040 0.000 2.051 192 E HA -0.184 4.166 4.350 0.000 0.000 0.192 192 E C 1.464 178.122 176.600 0.095 0.000 0.991 192 E CA 1.128 57.571 56.400 0.072 0.000 0.799 192 E CB 0.147 29.906 29.700 0.098 0.000 0.748 192 E HN 0.079 nan 8.360 nan 0.000 0.449 193 D N 0.130 120.612 120.400 0.136 0.000 2.144 193 D HA -0.186 4.454 4.640 0.000 0.000 0.199 193 D C 1.985 178.327 176.300 0.070 0.000 0.984 193 D CA 0.724 54.828 54.000 0.174 0.000 0.834 193 D CB -0.245 40.758 40.800 0.338 0.000 0.955 193 D HN 0.188 nan 8.370 nan 0.000 0.465 194 R N 0.092 120.603 120.500 0.018 0.000 2.081 194 R HA -0.128 4.212 4.340 0.000 0.000 0.235 194 R C 2.068 178.344 176.300 -0.039 0.000 1.131 194 R CA 0.966 57.053 56.100 -0.022 0.000 0.960 194 R CB -0.062 30.245 30.300 0.012 0.000 0.856 194 R HN 0.035 nan 8.270 nan 0.000 0.436 195 M N 0.658 120.258 119.600 0.000 0.000 2.080 195 M HA -0.163 4.317 4.480 0.000 0.000 0.260 195 M C 2.210 178.501 176.300 -0.015 0.000 1.068 195 M CA 1.715 57.016 55.300 0.001 0.000 1.109 195 M CB -1.044 31.570 32.600 0.022 0.000 1.342 195 M HN 0.157 nan 8.290 nan 0.000 0.405 196 R N -0.112 120.389 120.500 0.002 0.000 2.083 196 R HA -0.114 4.226 4.340 0.000 0.000 0.237 196 R C 2.243 178.509 176.300 -0.056 0.000 1.137 196 R CA 1.463 57.557 56.100 -0.010 0.000 0.951 196 R CB -0.578 29.730 30.300 0.013 0.000 0.851 196 R HN 0.359 nan 8.270 nan 0.000 0.434 197 I N 0.912 121.426 120.570 -0.092 0.000 2.226 197 I HA -0.264 3.906 4.170 0.000 0.000 0.245 197 I C 2.140 178.123 176.117 -0.222 0.000 1.100 197 I CA 1.441 62.635 61.300 -0.177 0.000 1.374 197 I CB -0.384 37.449 38.000 -0.279 0.000 1.057 197 I HN 0.252 nan 8.210 nan 0.000 0.413 198 E N 1.101 121.172 120.200 -0.215 0.000 2.085 198 E HA -0.240 4.111 4.350 0.000 0.000 0.194 198 E C 2.355 178.912 176.600 -0.071 0.000 0.994 198 E CA 1.388 57.701 56.400 -0.145 0.000 0.801 198 E CB -0.218 29.448 29.700 -0.058 0.000 0.743 198 E HN 0.540 nan 8.360 nan 0.000 0.453 199 A N 1.193 123.981 122.820 -0.054 0.000 1.845 199 A HA -0.164 4.156 4.320 0.000 0.000 0.215 199 A C 2.569 180.132 177.584 -0.035 0.000 1.195 199 A CA 1.498 53.515 52.037 -0.032 0.000 0.616 199 A CB -0.859 18.126 19.000 -0.024 0.000 0.832 199 A HN 0.125 nan 8.150 nan 0.000 0.443 200 V N -0.441 119.445 119.914 -0.047 0.000 2.407 200 V HA -0.215 3.905 4.120 0.000 0.000 0.248 200 V C 2.493 178.566 176.094 -0.036 0.000 1.055 200 V CA 1.833 64.109 62.300 -0.040 0.000 1.049 200 V CB -0.768 31.027 31.823 -0.046 0.000 0.662 200 V HN 0.499 nan 8.190 nan 0.000 0.455 201 L N 0.065 121.257 121.223 -0.053 0.000 2.083 201 L HA -0.163 4.177 4.340 0.000 0.000 0.209 201 L C 2.447 179.313 176.870 -0.006 0.000 1.083 201 L CA 2.109 56.928 54.840 -0.035 0.000 0.752 201 L CB -0.654 41.366 42.059 -0.064 0.000 0.899 201 L HN 0.445 nan 8.230 nan 0.000 0.433 202 E N -1.052 119.144 120.200 -0.007 0.000 2.076 202 E HA -0.253 4.097 4.350 0.000 0.000 0.190 202 E C 2.005 178.606 176.600 0.002 0.000 0.979 202 E CA 0.785 57.188 56.400 0.005 0.000 0.807 202 E CB 0.096 29.799 29.700 0.006 0.000 0.761 202 E HN 0.434 nan 8.360 nan 0.000 0.454 203 E N 1.250 121.446 120.200 -0.007 0.000 2.070 203 E HA -0.211 4.139 4.350 0.000 0.000 0.197 203 E C 2.061 178.660 176.600 -0.002 0.000 1.004 203 E CA 2.031 58.427 56.400 -0.008 0.000 0.805 203 E CB -0.449 29.241 29.700 -0.016 0.000 0.744 203 E HN 0.596 nan 8.360 nan 0.000 0.451 204 I N -3.553 117.017 120.570 0.000 0.000 3.059 204 I HA 0.249 4.420 4.170 0.000 0.000 0.270 204 I C 1.688 177.811 176.117 0.010 0.000 1.238 204 I CA 0.596 61.899 61.300 0.006 0.000 1.478 204 I CB -0.666 37.336 38.000 0.004 0.000 1.097 204 I HN 0.208 nan 8.210 nan 0.000 0.455 205 G N 2.968 111.775 108.800 0.012 0.000 2.690 205 G HA2 -0.408 3.552 3.960 0.000 0.000 0.334 205 G HA3 -0.408 3.552 3.960 0.000 0.000 0.334 205 G C 0.752 175.665 174.900 0.022 0.000 1.250 205 G CA 1.011 46.121 45.100 0.018 0.000 0.994 205 G HN 0.548 nan 8.290 nan 0.000 0.549 206 K N 0.940 121.352 120.400 0.021 0.000 2.399 206 K HA 0.220 4.540 4.320 0.000 0.000 0.204 206 K C 0.608 177.221 176.600 0.021 0.000 1.023 206 K CA 0.257 56.559 56.287 0.024 0.000 1.127 206 K CB 0.546 33.060 32.500 0.024 0.000 0.856 206 K HN 0.364 nan 8.250 nan 0.000 0.514 207 D N 0.722 121.133 120.400 0.018 0.000 2.360 207 D HA 0.093 4.733 4.640 0.000 0.000 0.210 207 D C 0.203 176.513 176.300 0.016 0.000 1.047 207 D CA 0.341 54.351 54.000 0.018 0.000 0.854 207 D CB 0.814 41.624 40.800 0.017 0.000 0.936 207 D HN 0.192 nan 8.370 nan 0.000 0.514 208 A N 0.061 122.886 122.820 0.008 0.000 2.601 208 A HA 0.522 4.842 4.320 0.000 0.000 0.291 208 A C -1.370 176.195 177.584 -0.031 0.000 1.075 208 A CA -0.708 51.320 52.037 -0.014 0.000 0.671 208 A CB 1.548 20.544 19.000 -0.006 0.000 1.277 208 A HN -0.099 nan 8.150 nan 0.000 0.417 209 Q N -0.315 119.429 119.800 -0.094 0.000 2.306 209 Q HA 0.639 4.979 4.340 0.000 0.000 0.265 209 Q C -1.375 174.544 176.000 -0.135 0.000 1.022 209 Q CA -0.861 54.892 55.803 -0.084 0.000 0.853 209 Q CB 2.581 31.267 28.738 -0.087 0.000 1.327 209 Q HN 0.651 nan 8.270 nan 0.000 0.449 210 L N 1.207 122.397 121.223 -0.055 0.000 2.325 210 L HA 0.795 5.135 4.340 0.000 0.000 0.278 210 L C -1.471 175.344 176.870 -0.092 0.000 1.023 210 L CA -0.218 54.569 54.840 -0.088 0.000 0.811 210 L CB 1.627 43.658 42.059 -0.046 0.000 1.249 210 L HN 0.706 nan 8.230 nan 0.000 0.431 211 A N 4.553 127.237 122.820 -0.227 0.000 2.355 211 A HA 0.764 5.084 4.320 0.000 0.000 0.317 211 A C -1.070 176.436 177.584 -0.130 0.000 1.094 211 A CA -0.320 51.521 52.037 -0.327 0.000 0.764 211 A CB 1.537 19.896 19.000 -1.068 0.000 1.230 211 A HN 1.023 nan 8.150 nan 0.000 0.448 212 V N -0.464 119.484 119.914 0.057 0.000 2.667 212 V HA 0.823 4.943 4.120 0.000 0.000 0.308 212 V C -0.989 175.249 176.094 0.240 0.000 1.048 212 V CA -0.704 61.667 62.300 0.118 0.000 0.928 212 V CB 1.852 33.748 31.823 0.121 0.000 1.004 212 V HN 0.797 nan 8.190 nan 0.000 0.444 213 D N 2.753 123.247 120.400 0.157 0.000 2.620 213 D HA 0.667 5.307 4.640 0.000 0.000 0.252 213 D C 0.372 176.695 176.300 0.039 0.000 1.207 213 D CA 0.018 54.106 54.000 0.147 0.000 0.884 213 D CB 2.095 42.981 40.800 0.144 0.000 1.262 213 D HN 0.851 nan 8.370 nan 0.000 0.552 214 A N 3.747 126.530 122.820 -0.062 0.000 2.275 214 A HA 0.100 4.420 4.320 0.000 0.000 0.212 214 A C 0.938 178.353 177.584 -0.283 0.000 1.201 214 A CA -0.092 51.731 52.037 -0.356 0.000 0.843 214 A CB -0.371 18.061 19.000 -0.947 0.000 0.873 214 A HN 0.746 nan 8.150 nan 0.000 0.492 215 N N -0.941 117.697 118.700 -0.102 0.000 2.708 215 N HA -0.220 4.520 4.740 0.000 0.000 0.249 215 N C 0.832 176.313 175.510 -0.049 0.000 1.097 215 N CA 1.207 54.243 53.050 -0.022 0.000 0.710 215 N CB -1.494 37.057 38.487 0.106 0.000 1.032 215 N HN 1.313 nan 8.380 nan 0.000 0.551 216 G N -0.102 108.610 108.800 -0.147 0.000 2.249 216 G HA2 -0.382 3.578 3.960 0.000 0.000 0.273 216 G HA3 -0.382 3.578 3.960 0.000 0.000 0.273 216 G C 0.861 175.794 174.900 0.055 0.000 1.036 216 G CA 1.072 46.108 45.100 -0.106 0.000 0.824 216 G HN 0.569 nan 8.290 nan 0.000 0.504 217 R N -0.813 119.656 120.500 -0.051 0.000 2.173 217 R HA 0.308 4.648 4.340 0.000 0.000 0.208 217 R C 1.061 177.441 176.300 0.133 0.000 1.035 217 R CA 0.209 56.342 56.100 0.054 0.000 1.004 217 R CB -0.163 30.122 30.300 -0.025 0.000 0.917 217 R HN 0.260 nan 8.270 nan 0.000 0.462 218 F N 1.653 121.609 119.950 0.010 0.000 2.459 218 F HA 0.201 4.729 4.527 0.000 0.000 0.346 218 F C 0.795 176.600 175.800 0.008 0.000 1.128 218 F CA -1.549 56.447 58.000 -0.005 0.000 1.268 218 F CB -0.161 38.826 39.000 -0.022 0.000 1.161 218 F HN 0.119 nan 8.300 nan 0.000 0.583 219 N N 1.115 119.945 118.700 0.217 0.000 2.448 219 N HA 0.270 5.010 4.740 0.000 0.000 0.274 219 N C 0.730 176.303 175.510 0.105 0.000 1.239 219 N CA -0.702 52.418 53.050 0.116 0.000 0.982 219 N CB 0.107 38.636 38.487 0.070 0.000 1.199 219 N HN 0.437 nan 8.380 nan 0.000 0.576 220 L N -0.186 121.078 121.223 0.069 0.000 1.990 220 L HA -0.128 4.212 4.340 0.000 0.000 0.213 220 L C 1.851 178.735 176.870 0.024 0.000 1.072 220 L CA 1.940 56.816 54.840 0.060 0.000 0.755 220 L CB -0.974 41.117 42.059 0.054 0.000 0.889 220 L HN 0.700 nan 8.230 nan 0.000 0.432 221 E N -1.294 118.905 120.200 -0.001 0.000 2.077 221 E HA -0.210 4.140 4.350 0.000 0.000 0.193 221 E C 1.945 178.512 176.600 -0.054 0.000 0.989 221 E CA 1.833 58.207 56.400 -0.044 0.000 0.800 221 E CB -0.239 29.440 29.700 -0.034 0.000 0.746 221 E HN 0.573 nan 8.360 nan 0.000 0.452 222 T N 0.117 114.643 114.554 -0.046 0.000 2.746 222 T HA -0.118 4.232 4.350 0.000 0.000 0.267 222 T C 1.894 176.506 174.700 -0.148 0.000 1.039 222 T CA 1.168 63.187 62.100 -0.135 0.000 1.142 222 T CB -0.533 68.199 68.868 -0.227 0.000 0.866 222 T HN 0.366 nan 8.240 nan 0.000 0.444 223 G N 1.268 110.084 108.800 0.027 0.000 2.442 223 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 223 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 223 G C 1.516 176.545 174.900 0.214 0.000 1.141 223 G CA 0.498 45.744 45.100 0.243 0.000 0.763 223 G HN 0.493 nan 8.290 nan 0.000 0.554 224 I N 1.117 121.713 120.570 0.042 0.000 2.353 224 I HA -0.094 4.076 4.170 0.000 0.000 0.248 224 I C 3.277 179.362 176.117 -0.053 0.000 1.119 224 I CA 0.753 61.995 61.300 -0.096 0.000 1.417 224 I CB -0.222 37.514 38.000 -0.440 0.000 1.078 224 I HN 0.244 nan 8.210 nan 0.000 0.421 225 A N 0.495 123.284 122.820 -0.050 0.000 1.865 225 A HA -0.265 4.055 4.320 0.000 0.000 0.217 225 A C 2.185 179.752 177.584 -0.028 0.000 1.191 225 A CA 1.641 53.640 52.037 -0.063 0.000 0.623 225 A CB -1.182 17.763 19.000 -0.092 0.000 0.826 225 A HN 0.397 nan 8.150 nan 0.000 0.444 226 Y N -0.122 120.119 120.300 -0.099 0.000 2.274 226 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 226 Y C 2.851 178.739 175.900 -0.020 0.000 1.145 226 Y CA 0.985 59.050 58.100 -0.058 0.000 1.203 226 Y CB -0.223 38.216 38.460 -0.035 0.000 0.984 226 Y HN 0.368 nan 8.280 nan 0.000 0.533 227 A N 0.188 123.151 122.820 0.240 0.000 1.877 227 A HA -0.215 4.105 4.320 0.000 0.000 0.216 227 A C 2.130 179.896 177.584 0.303 0.000 1.186 227 A CA 1.818 54.042 52.037 0.313 0.000 0.620 227 A CB -0.464 18.812 19.000 0.460 0.000 0.822 227 A HN 0.385 nan 8.150 nan 0.000 0.443 228 K N -1.155 119.351 120.400 0.178 0.000 2.147 228 K HA -0.095 4.225 4.320 0.000 0.000 0.205 228 K C 2.140 178.788 176.600 0.079 0.000 1.049 228 K CA 1.410 57.770 56.287 0.123 0.000 0.936 228 K CB -0.205 32.326 32.500 0.052 0.000 0.722 228 K HN 0.513 nan 8.250 nan 0.000 0.446 229 M N 0.569 120.202 119.600 0.055 0.000 2.160 229 M HA -0.076 4.404 4.480 0.000 0.000 0.264 229 M C 1.731 178.136 176.300 0.176 0.000 1.073 229 M CA 1.452 56.785 55.300 0.055 0.000 1.142 229 M CB -0.206 32.367 32.600 -0.044 0.000 1.358 229 M HN 0.055 nan 8.290 nan 0.000 0.422 230 L N 1.353 122.696 121.223 0.200 0.000 2.083 230 L HA -0.141 4.199 4.340 0.000 0.000 0.209 230 L C 2.645 179.734 176.870 0.366 0.000 1.083 230 L CA 1.805 56.828 54.840 0.304 0.000 0.752 230 L CB -1.198 40.903 42.059 0.070 0.000 0.899 230 L HN 0.454 nan 8.230 nan 0.000 0.433 231 R N -1.089 119.595 120.500 0.306 0.000 2.293 231 R HA -0.119 4.221 4.340 0.000 0.000 0.219 231 R C 0.911 177.200 176.300 -0.019 0.000 1.091 231 R CA 1.314 57.474 56.100 0.101 0.000 1.004 231 R CB -0.591 29.735 30.300 0.042 0.000 0.865 231 R HN 0.290 nan 8.270 nan 0.000 0.469 232 D N -0.075 120.258 120.400 -0.111 0.000 2.355 232 D HA -0.001 4.639 4.640 0.000 0.000 0.218 232 D C -0.363 175.677 176.300 -0.434 0.000 1.004 232 D CA 0.738 54.547 54.000 -0.318 0.000 0.880 232 D CB 0.083 40.598 40.800 -0.475 0.000 0.911 232 D HN 0.221 nan 8.370 nan 0.000 0.528 233 Y N 0.204 120.532 120.300 0.046 0.000 2.446 233 Y HA 0.308 4.858 4.550 0.001 0.000 0.338 233 Y C -1.700 174.235 175.900 0.059 0.000 1.055 233 Y CA -2.676 55.454 58.100 0.050 0.000 1.101 233 Y CB 1.031 39.525 38.460 0.057 0.000 1.221 233 Y HN -0.220 nan 8.280 nan 0.000 0.460 234 P HA 0.075 nan 4.420 nan 0.000 0.225 234 P C -0.759 176.651 177.300 0.182 0.000 1.768 234 P CA 0.038 63.230 63.100 0.152 0.000 0.943 234 P CB -0.277 31.494 31.700 0.120 0.000 1.936 235 L N 0.416 121.771 121.223 0.219 0.000 2.467 235 L HA 0.114 4.454 4.340 0.000 0.000 0.270 235 L C 1.791 178.830 176.870 0.281 0.000 1.205 235 L CA 0.091 55.072 54.840 0.235 0.000 0.828 235 L CB -0.820 41.408 42.059 0.281 0.000 1.101 235 L HN 0.052 nan 8.230 nan 0.000 0.479 236 F N 1.796 121.784 119.950 0.062 0.000 2.187 236 F HA 0.033 4.560 4.527 0.000 0.000 0.295 236 F C 0.154 176.150 175.800 0.326 0.000 1.091 236 F CA 0.649 58.690 58.000 0.068 0.000 1.308 236 F CB 0.276 39.150 39.000 -0.209 0.000 1.030 236 F HN 0.553 nan 8.300 nan 0.000 0.487 237 W N -1.571 119.885 121.300 0.260 0.000 3.298 237 W HA 0.344 5.004 4.660 0.000 0.000 0.302 237 W C -2.468 174.236 176.519 0.309 0.000 1.255 237 W CA -2.234 55.266 57.345 0.258 0.000 1.196 237 W CB -0.503 29.067 29.460 0.184 0.000 1.364 237 W HN -0.127 nan 8.180 nan 0.000 0.566 238 Y N 3.437 124.050 120.300 0.521 0.000 2.402 238 Y HA 0.522 5.072 4.550 0.000 0.000 0.332 238 Y C -0.304 175.704 175.900 0.181 0.000 0.960 238 Y CA -1.967 56.267 58.100 0.224 0.000 1.228 238 Y CB 0.812 39.118 38.460 -0.257 0.000 1.120 238 Y HN 0.676 nan 8.280 nan 0.000 0.491 239 E N 4.197 124.631 120.200 0.391 0.000 2.231 239 E HA 0.189 4.539 4.350 0.000 0.000 0.277 239 E C -0.497 176.051 176.600 -0.087 0.000 0.999 239 E CA -0.530 55.917 56.400 0.078 0.000 0.827 239 E CB 0.736 30.580 29.700 0.241 0.000 1.101 239 E HN 0.742 nan 8.360 nan 0.000 0.393 240 E N 2.546 122.646 120.200 -0.168 0.000 2.131 240 E HA -0.242 4.108 4.350 0.000 0.000 0.166 240 E C 0.307 176.748 176.600 -0.265 0.000 1.514 240 E CA 0.123 56.408 56.400 -0.191 0.000 0.646 240 E CB -0.619 29.000 29.700 -0.135 0.000 1.051 240 E HN 0.495 nan 8.360 nan 0.000 0.315 241 V N 1.509 121.206 119.914 -0.362 0.000 2.237 241 V HA -0.139 3.981 4.120 0.000 0.000 0.245 241 V C 1.552 177.525 176.094 -0.203 0.000 1.046 241 V CA 2.189 64.264 62.300 -0.375 0.000 1.007 241 V CB -0.485 31.077 31.823 -0.434 0.000 0.638 241 V HN 0.599 nan 8.190 nan 0.000 0.445 242 G N -1.333 107.397 108.800 -0.117 0.000 2.887 242 G HA2 0.329 4.289 3.960 0.000 0.000 0.277 242 G HA3 0.329 4.289 3.960 0.000 0.000 0.277 242 G C -1.117 173.742 174.900 -0.068 0.000 1.346 242 G CA -0.316 44.761 45.100 -0.040 0.000 1.058 242 G HN 0.230 nan 8.290 nan 0.000 0.535 243 D N -0.143 120.235 120.400 -0.035 0.000 2.548 243 D HA 0.008 4.648 4.640 0.000 0.000 0.231 243 D C -1.115 175.097 176.300 -0.146 0.000 1.142 243 D CA -0.851 53.109 54.000 -0.066 0.000 0.866 243 D CB 1.586 42.359 40.800 -0.045 0.000 1.190 243 D HN -0.107 nan 8.370 nan 0.000 0.469 244 P HA -0.097 nan 4.420 nan 0.000 0.217 244 P C 1.094 178.215 177.300 -0.298 0.000 1.148 244 P CA 1.047 64.028 63.100 -0.198 0.000 0.828 244 P CB 0.166 31.744 31.700 -0.203 0.000 0.783 245 L N -1.811 119.191 121.223 -0.368 0.000 2.607 245 L HA 0.155 4.495 4.340 0.000 0.000 0.228 245 L C 0.903 177.273 176.870 -0.834 0.000 1.123 245 L CA 0.105 54.546 54.840 -0.666 0.000 0.890 245 L CB -0.224 41.637 42.059 -0.330 0.000 1.103 245 L HN -0.146 nan 8.230 nan 0.000 0.468 246 D N -0.415 119.696 120.400 -0.481 0.000 2.631 246 D HA -0.001 4.639 4.640 0.000 0.000 0.227 246 D C 0.952 177.128 176.300 -0.208 0.000 1.146 246 D CA -0.250 53.579 54.000 -0.285 0.000 1.009 246 D CB 0.297 41.023 40.800 -0.123 0.000 1.057 246 D HN 0.110 nan 8.370 nan 0.000 0.509 247 Y N 1.194 121.510 120.300 0.027 0.000 2.207 247 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 247 Y C 2.483 178.419 175.900 0.060 0.000 1.156 247 Y CA 1.073 59.206 58.100 0.055 0.000 1.182 247 Y CB -0.809 37.725 38.460 0.124 0.000 0.979 247 Y HN 0.404 nan 8.280 nan 0.000 0.521 248 A N 0.068 122.988 122.820 0.167 0.000 1.933 248 A HA -0.156 4.164 4.320 0.000 0.000 0.218 248 A C 2.337 179.981 177.584 0.100 0.000 1.175 248 A CA 1.527 53.636 52.037 0.121 0.000 0.628 248 A CB -1.063 17.982 19.000 0.075 0.000 0.814 248 A HN 0.533 nan 8.150 nan 0.000 0.444 249 L N -0.933 120.331 121.223 0.069 0.000 1.994 249 L HA -0.242 4.098 4.340 0.000 0.000 0.208 249 L C 2.731 179.650 176.870 0.081 0.000 1.071 249 L CA 2.406 57.286 54.840 0.068 0.000 0.745 249 L CB -0.378 41.702 42.059 0.036 0.000 0.892 249 L HN 0.486 nan 8.230 nan 0.000 0.431 250 Q N 0.256 120.095 119.800 0.065 0.000 2.112 250 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 250 Q C 2.014 178.073 176.000 0.098 0.000 0.987 250 Q CA 2.492 58.332 55.803 0.062 0.000 0.858 250 Q CB -0.473 28.306 28.738 0.069 0.000 0.905 250 Q HN 0.628 nan 8.270 nan 0.000 0.420 251 A N 0.100 122.992 122.820 0.121 0.000 1.902 251 A HA -0.005 4.315 4.320 0.000 0.000 0.217 251 A C 2.282 179.936 177.584 0.117 0.000 1.181 251 A CA 1.823 53.931 52.037 0.118 0.000 0.623 251 A CB -1.143 17.933 19.000 0.126 0.000 0.818 251 A HN 0.540 nan 8.150 nan 0.000 0.443 252 A N -0.956 121.945 122.820 0.135 0.000 2.070 252 A HA 0.036 4.356 4.320 0.000 0.000 0.220 252 A C 1.896 179.629 177.584 0.248 0.000 1.159 252 A CA 1.453 53.593 52.037 0.172 0.000 0.656 252 A CB -0.420 18.694 19.000 0.191 0.000 0.800 252 A HN 0.384 nan 8.150 nan 0.000 0.453 253 L N -0.611 120.754 121.223 0.236 0.000 2.201 253 L HA -0.052 4.288 4.340 0.000 0.000 0.212 253 L C 2.843 179.884 176.870 0.285 0.000 1.105 253 L CA 1.458 56.487 54.840 0.315 0.000 0.775 253 L CB -0.979 41.200 42.059 0.200 0.000 0.913 253 L HN 0.404 nan 8.230 nan 0.000 0.440 254 A N -0.760 122.160 122.820 0.168 0.000 2.024 254 A HA -0.275 4.045 4.320 0.000 0.000 0.220 254 A C 2.316 179.919 177.584 0.031 0.000 1.164 254 A CA 1.806 53.913 52.037 0.117 0.000 0.643 254 A CB -0.559 18.482 19.000 0.069 0.000 0.806 254 A HN 0.570 nan 8.150 nan 0.000 0.451 255 E N -1.585 118.556 120.200 -0.100 0.000 2.274 255 E HA -0.121 4.229 4.350 0.000 0.000 0.194 255 E C 0.906 177.194 176.600 -0.520 0.000 0.996 255 E CA 1.013 57.178 56.400 -0.391 0.000 0.840 255 E CB -0.116 29.189 29.700 -0.660 0.000 0.772 255 E HN 0.661 nan 8.360 nan 0.000 0.491 256 F N -1.311 118.728 119.950 0.148 0.000 2.724 256 F HA 0.229 4.756 4.527 -0.000 0.000 0.306 256 F C -0.063 175.893 175.800 0.261 0.000 1.100 256 F CA -0.303 57.802 58.000 0.175 0.000 1.255 256 F CB 0.587 39.699 39.000 0.187 0.000 1.072 256 F HN -0.073 nan 8.300 nan 0.000 0.589 257 Y N 1.693 122.145 120.300 0.254 0.000 2.488 257 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 257 Y C -2.285 173.707 175.900 0.152 0.000 1.013 257 Y CA -2.866 55.376 58.100 0.236 0.000 1.304 257 Y CB 1.194 39.864 38.460 0.349 0.000 1.098 257 Y HN -0.145 nan 8.280 nan 0.000 0.498 258 P HA 0.019 nan 4.420 nan 0.000 0.219 258 P C 0.720 177.945 177.300 -0.125 0.000 1.150 258 P CA 0.939 63.983 63.100 -0.092 0.000 0.814 258 P CB 0.326 31.962 31.700 -0.107 0.000 0.787 259 G N 1.561 110.146 108.800 -0.358 0.000 2.594 259 G HA2 0.232 4.192 3.960 0.000 0.000 0.243 259 G HA3 0.232 4.192 3.960 0.000 0.000 0.243 259 G C -2.345 172.652 174.900 0.163 0.000 1.229 259 G CA -0.902 44.088 45.100 -0.184 0.000 0.843 259 G HN 0.044 nan 8.290 nan 0.000 0.578 260 P HA 0.012 nan 4.420 nan 0.000 0.264 260 P C -0.284 177.269 177.300 0.422 0.000 1.183 260 P CA 0.703 63.941 63.100 0.230 0.000 0.763 260 P CB 0.678 32.478 31.700 0.167 0.000 0.807 261 M N 1.652 121.411 119.600 0.264 0.000 2.761 261 M HA 0.737 5.218 4.480 0.000 0.000 0.305 261 M C -0.245 176.057 176.300 0.002 0.000 1.235 261 M CA -0.844 54.561 55.300 0.175 0.000 0.850 261 M CB 2.690 35.343 32.600 0.088 0.000 1.744 261 M HN 0.361 nan 8.290 nan 0.000 0.480 262 A N 0.536 123.255 122.820 -0.170 0.000 2.587 262 A HA 0.918 5.238 4.320 0.000 0.000 0.293 262 A C -0.874 176.539 177.584 -0.286 0.000 1.087 262 A CA -0.539 51.297 52.037 -0.336 0.000 0.692 262 A CB 2.295 20.759 19.000 -0.893 0.000 1.291 262 A HN 0.773 nan 8.150 nan 0.000 0.407 263 T N -1.499 112.881 114.554 -0.290 0.000 2.676 263 T HA 0.582 4.932 4.350 0.000 0.000 0.308 263 T C 0.437 174.946 174.700 -0.318 0.000 1.740 263 T CA 0.974 62.927 62.100 -0.244 0.000 0.982 263 T CB 0.539 69.298 68.868 -0.181 0.000 1.724 263 T HN 2.652 nan 8.240 nan 0.000 0.497 264 G N 1.132 109.778 108.800 -0.255 0.000 2.336 264 G HA2 -0.186 3.774 3.960 0.000 0.000 0.194 264 G HA3 -0.186 3.774 3.960 0.000 0.000 0.194 264 G C 0.793 175.596 174.900 -0.163 0.000 0.999 264 G CA 1.256 46.185 45.100 -0.284 0.000 0.669 264 G HN 1.103 nan 8.290 nan 0.000 0.482 265 E N 0.486 120.581 120.200 -0.175 0.000 2.209 265 E HA -0.109 4.241 4.350 0.000 0.000 0.196 265 E C 1.330 177.769 176.600 -0.269 0.000 0.993 265 E CA 1.300 57.595 56.400 -0.175 0.000 0.819 265 E CB -0.232 29.298 29.700 -0.284 0.000 0.745 265 E HN 0.415 nan 8.360 nan 0.000 0.477 266 N N 0.512 118.989 118.700 -0.373 0.000 2.251 266 N HA 0.192 4.932 4.740 0.000 0.000 0.217 266 N C -0.628 174.209 175.510 -1.120 0.000 1.124 266 N CA 0.145 52.782 53.050 -0.688 0.000 0.843 266 N CB 0.645 38.931 38.487 -0.335 0.000 1.024 266 N HN 0.207 nan 8.380 nan 0.000 0.501 267 L N 0.672 121.437 121.223 -0.763 0.000 2.287 267 L HA 0.391 4.732 4.340 0.000 0.000 0.287 267 L C -0.205 176.356 176.870 -0.515 0.000 1.022 267 L CA -0.539 54.013 54.840 -0.480 0.000 0.814 267 L CB 0.661 42.711 42.059 -0.015 0.000 1.217 267 L HN -0.072 nan 8.230 nan 0.000 0.420 268 F N 0.825 120.833 119.950 0.097 0.000 2.772 268 F HA 0.229 4.756 4.527 0.000 0.000 0.302 268 F C 0.775 176.631 175.800 0.093 0.000 1.136 268 F CA -0.501 57.549 58.000 0.083 0.000 1.322 268 F CB 0.276 39.305 39.000 0.048 0.000 0.967 268 F HN 0.411 nan 8.300 nan 0.000 0.513 269 S N -2.529 113.209 115.700 0.063 0.000 2.565 269 S HA 0.267 4.737 4.470 0.000 0.000 0.269 269 S C 0.335 174.789 174.600 -0.244 0.000 1.153 269 S CA -0.606 57.526 58.200 -0.114 0.000 0.835 269 S CB 0.883 63.746 63.200 -0.562 0.000 1.122 269 S HN 0.351 nan 8.310 nan 0.000 0.462 270 H N 0.521 119.440 119.070 -0.252 0.000 2.457 270 H HA 0.084 4.640 4.556 0.000 0.000 0.294 270 H C 1.553 176.735 175.328 -0.243 0.000 1.064 270 H CA 1.777 57.643 56.048 -0.303 0.000 1.330 270 H CB -0.337 29.273 29.762 -0.253 0.000 1.395 270 H HN 0.565 nan 8.280 nan 0.000 0.541 271 Q N 0.709 120.066 119.800 -0.739 0.000 2.079 271 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 271 Q C 1.753 177.630 176.000 -0.205 0.000 0.974 271 Q CA 1.643 57.191 55.803 -0.426 0.000 0.840 271 Q CB 0.046 28.605 28.738 -0.298 0.000 0.898 271 Q HN 0.574 nan 8.270 nan 0.000 0.430 272 D N -0.173 120.139 120.400 -0.147 0.000 2.144 272 D HA -0.081 4.559 4.640 0.000 0.000 0.200 272 D C 1.683 177.897 176.300 -0.144 0.000 0.978 272 D CA 1.254 55.228 54.000 -0.043 0.000 0.833 272 D CB -0.060 40.759 40.800 0.030 0.000 0.961 272 D HN 0.278 nan 8.370 nan 0.000 0.470 273 A N 1.069 123.695 122.820 -0.323 0.000 1.930 273 A HA -0.176 4.144 4.320 0.000 0.000 0.217 273 A C 2.180 179.535 177.584 -0.381 0.000 1.175 273 A CA 1.319 53.070 52.037 -0.475 0.000 0.627 273 A CB -0.450 17.931 19.000 -1.032 0.000 0.815 273 A HN 0.109 nan 8.150 nan 0.000 0.443 274 R N -0.254 120.038 120.500 -0.347 0.000 2.092 274 R HA -0.131 4.209 4.340 0.000 0.000 0.231 274 R C 1.621 177.634 176.300 -0.479 0.000 1.119 274 R CA 1.590 57.464 56.100 -0.376 0.000 0.970 274 R CB -0.258 29.919 30.300 -0.204 0.000 0.864 274 R HN 0.489 nan 8.270 nan 0.000 0.440 275 N N 0.881 119.341 118.700 -0.399 0.000 2.188 275 N HA -0.167 4.574 4.740 0.000 0.000 0.184 275 N C 1.657 176.604 175.510 -0.938 0.000 1.018 275 N CA 0.879 53.609 53.050 -0.533 0.000 0.858 275 N CB -0.249 38.072 38.487 -0.276 0.000 0.989 275 N HN 0.193 nan 8.380 nan 0.000 0.426 276 L N 1.203 121.966 121.223 -0.766 0.000 2.046 276 L HA -0.014 4.326 4.340 0.000 0.000 0.208 276 L C 1.906 178.510 176.870 -0.444 0.000 1.077 276 L CA 1.378 55.887 54.840 -0.551 0.000 0.747 276 L CB -0.577 41.420 42.059 -0.104 0.000 0.896 276 L HN 0.094 nan 8.230 nan 0.000 0.432 277 L N -1.085 119.824 121.223 -0.523 0.000 2.201 277 L HA -0.120 4.220 4.340 0.000 0.000 0.212 277 L C 2.674 179.246 176.870 -0.496 0.000 1.105 277 L CA 0.888 55.407 54.840 -0.535 0.000 0.775 277 L CB -0.460 41.138 42.059 -0.768 0.000 0.913 277 L HN 0.269 nan 8.230 nan 0.000 0.440 278 R N -1.103 118.974 120.500 -0.706 0.000 2.100 278 R HA -0.059 4.281 4.340 0.000 0.000 0.220 278 R C 1.519 177.385 176.300 -0.722 0.000 1.091 278 R CA 1.195 56.817 56.100 -0.797 0.000 0.986 278 R CB 0.102 29.615 30.300 -1.311 0.000 0.888 278 R HN 0.292 nan 8.270 nan 0.000 0.444 279 Y N -2.376 117.795 120.300 -0.216 0.000 2.426 279 Y HA 0.333 4.883 4.550 0.000 0.000 0.249 279 Y C 1.967 177.870 175.900 0.004 0.000 1.103 279 Y CA -0.167 57.878 58.100 -0.092 0.000 1.256 279 Y CB -0.155 38.259 38.460 -0.076 0.000 1.208 279 Y HN 0.020 nan 8.280 nan 0.000 0.519 280 G N 0.183 109.021 108.800 0.065 0.000 2.559 280 G HA2 0.132 4.092 3.960 0.000 0.000 0.216 280 G HA3 0.132 4.092 3.960 0.000 0.000 0.216 280 G C 1.656 176.629 174.900 0.122 0.000 1.126 280 G CA 0.524 45.715 45.100 0.151 0.000 0.778 280 G HN 0.574 nan 8.290 nan 0.000 0.543 281 G N -0.127 108.734 108.800 0.101 0.000 2.283 281 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 281 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 281 G C 0.436 175.405 174.900 0.115 0.000 1.029 281 G CA 0.622 45.783 45.100 0.102 0.000 0.840 281 G HN 0.470 nan 8.290 nan 0.000 0.505 282 M N -1.016 118.680 119.600 0.160 0.000 2.228 282 M HA 0.453 4.933 4.480 0.000 0.000 0.326 282 M C 0.790 177.211 176.300 0.200 0.000 1.122 282 M CA -0.258 55.165 55.300 0.205 0.000 1.161 282 M CB 0.681 33.441 32.600 0.266 0.000 1.437 282 M HN 0.047 nan 8.290 nan 0.000 0.465 283 R N 2.630 123.174 120.500 0.073 0.000 2.205 283 R HA 0.223 4.563 4.340 0.000 0.000 0.342 283 R C -1.755 174.307 176.300 -0.395 0.000 1.058 283 R CA -1.673 54.354 56.100 -0.121 0.000 0.904 283 R CB -0.170 30.064 30.300 -0.108 0.000 1.089 283 R HN 0.366 nan 8.270 nan 0.000 0.471 284 P HA -0.159 nan 4.420 nan 0.000 0.228 284 P C -0.133 176.639 177.300 -0.881 0.000 1.151 284 P CA 1.014 63.113 63.100 -1.668 0.000 0.770 284 P CB 0.415 30.989 31.700 -1.877 0.000 0.786 285 D N 0.191 120.264 120.400 -0.545 0.000 2.348 285 D HA -0.099 4.542 4.640 0.000 0.000 0.211 285 D C 1.630 177.701 176.300 -0.381 0.000 0.998 285 D CA 0.546 54.312 54.000 -0.390 0.000 0.873 285 D CB -0.360 40.277 40.800 -0.271 0.000 0.925 285 D HN 0.356 nan 8.370 nan 0.000 0.524 286 R N -1.232 119.018 120.500 -0.415 0.000 2.580 286 R HA 0.222 4.562 4.340 0.000 0.000 0.285 286 R C -0.441 175.503 176.300 -0.592 0.000 0.947 286 R CA -0.494 55.338 56.100 -0.447 0.000 1.102 286 R CB 0.090 30.239 30.300 -0.251 0.000 1.696 286 R HN -0.148 nan 8.270 nan 0.000 0.506 287 D N 0.821 120.960 120.400 -0.436 0.000 2.387 287 D HA 0.225 4.866 4.640 0.000 0.000 0.251 287 D C -0.773 175.216 176.300 -0.518 0.000 1.141 287 D CA 0.198 53.998 54.000 -0.332 0.000 0.987 287 D CB 0.639 41.442 40.800 0.005 0.000 1.116 287 D HN 0.049 nan 8.370 nan 0.000 0.491 288 W N -0.047 121.176 121.300 -0.128 0.000 2.785 288 W HA 0.489 5.149 4.660 0.000 0.000 0.333 288 W C -0.629 175.689 176.519 -0.335 0.000 1.062 288 W CA -0.745 56.468 57.345 -0.220 0.000 1.233 288 W CB 0.901 30.083 29.460 -0.463 0.000 1.413 288 W HN -0.082 nan 8.180 nan 0.000 0.489 289 L N 2.842 124.002 121.223 -0.106 0.000 2.272 289 L HA 0.364 4.704 4.340 0.000 0.000 0.289 289 L C 0.479 177.070 176.870 -0.465 0.000 1.032 289 L CA -0.605 53.921 54.840 -0.523 0.000 0.810 289 L CB 1.201 42.873 42.059 -0.645 0.000 1.205 289 L HN 0.547 nan 8.230 nan 0.000 0.422 290 Q N 2.805 122.270 119.800 -0.558 0.000 2.225 290 Q HA 0.259 4.599 4.340 0.000 0.000 0.259 290 Q C -0.805 175.137 176.000 -0.096 0.000 0.872 290 Q CA -0.448 55.217 55.803 -0.230 0.000 1.042 290 Q CB 0.211 28.872 28.738 -0.128 0.000 1.142 290 Q HN 0.423 nan 8.270 nan 0.000 0.463 291 F N 1.439 121.451 119.950 0.104 0.000 2.602 291 F HA -0.006 4.521 4.527 0.000 0.000 0.367 291 F C 0.851 176.825 175.800 0.291 0.000 1.126 291 F CA -0.425 57.669 58.000 0.156 0.000 1.321 291 F CB 0.198 39.279 39.000 0.134 0.000 1.094 291 F HN -0.010 nan 8.300 nan 0.000 0.594 292 D N 2.216 122.901 120.400 0.476 0.000 2.440 292 D HA 0.179 4.819 4.640 0.000 0.000 0.239 292 D C 0.806 177.332 176.300 0.377 0.000 1.084 292 D CA -0.745 53.499 54.000 0.407 0.000 0.843 292 D CB 1.052 42.139 40.800 0.479 0.000 1.097 292 D HN 0.648 nan 8.370 nan 0.000 0.531 293 C N 3.313 122.768 119.300 0.259 0.000 2.411 293 C HA 0.031 4.491 4.460 0.000 0.000 0.279 293 C C 2.462 177.542 174.990 0.150 0.000 1.288 293 C CA 0.887 60.028 59.018 0.205 0.000 1.764 293 C CB -1.328 26.399 27.740 -0.022 0.000 1.974 293 C HN 0.608 nan 8.230 nan 0.000 0.498 294 A N 0.958 123.851 122.820 0.121 0.000 2.019 294 A HA 0.108 4.428 4.320 0.000 0.000 0.219 294 A C 2.152 179.730 177.584 -0.010 0.000 1.164 294 A CA 1.736 53.752 52.037 -0.035 0.000 0.644 294 A CB -0.537 18.319 19.000 -0.240 0.000 0.805 294 A HN 0.763 nan 8.150 nan 0.000 0.449 295 L N -1.141 120.127 121.223 0.076 0.000 2.693 295 L HA 0.175 4.515 4.340 0.000 0.000 0.235 295 L C 0.292 177.116 176.870 -0.078 0.000 1.127 295 L CA 0.062 54.854 54.840 -0.079 0.000 0.914 295 L CB 0.510 42.554 42.059 -0.024 0.000 1.193 295 L HN 0.122 nan 8.230 nan 0.000 0.502 296 S N -0.668 115.106 115.700 0.123 0.000 2.256 296 S HA 0.281 4.751 4.470 0.000 0.000 0.210 296 S C -0.425 174.347 174.600 0.288 0.000 1.329 296 S CA -0.486 57.836 58.200 0.204 0.000 1.267 296 S CB -0.078 63.343 63.200 0.368 0.000 1.086 296 S HN 0.345 nan 8.310 nan 0.000 0.468 297 Y N 0.306 120.713 120.300 0.178 0.000 4.409 297 Y HA -0.266 4.284 4.550 0.000 0.000 0.228 297 Y C 1.193 177.335 175.900 0.403 0.000 1.108 297 Y CA 0.966 59.251 58.100 0.307 0.000 1.955 297 Y CB -2.129 36.619 38.460 0.481 0.000 1.615 297 Y HN 0.841 nan 8.280 nan 0.000 0.665 298 G N -0.468 108.530 108.800 0.330 0.000 2.750 298 G HA2 -0.159 3.801 3.960 0.000 0.000 0.228 298 G HA3 -0.159 3.801 3.960 0.000 0.000 0.228 298 G C 0.328 175.348 174.900 0.200 0.000 1.367 298 G CA -0.203 45.055 45.100 0.263 0.000 0.871 298 G HN 0.794 nan 8.290 nan 0.000 0.560 299 L N 0.007 121.275 121.223 0.074 0.000 2.141 299 L HA 0.045 4.385 4.340 0.000 0.000 0.209 299 L C 3.001 179.878 176.870 0.012 0.000 1.094 299 L CA 2.939 57.710 54.840 -0.115 0.000 0.763 299 L CB -0.903 40.726 42.059 -0.717 0.000 0.908 299 L HN 0.754 nan 8.230 nan 0.000 0.437 300 C N -0.321 119.085 119.300 0.176 0.000 2.425 300 C HA -0.125 4.335 4.460 0.000 0.000 0.277 300 C C 2.699 177.498 174.990 -0.318 0.000 1.280 300 C CA 1.059 60.060 59.018 -0.029 0.000 1.744 300 C CB -0.805 26.752 27.740 -0.305 0.000 1.989 300 C HN 0.672 nan 8.230 nan 0.000 0.491 301 E N -0.325 119.723 120.200 -0.253 0.000 2.086 301 E HA -0.138 4.212 4.350 0.000 0.000 0.190 301 E C 1.867 178.439 176.600 -0.048 0.000 0.975 301 E CA 0.976 57.264 56.400 -0.186 0.000 0.813 301 E CB -0.592 29.174 29.700 0.109 0.000 0.768 301 E HN 0.666 nan 8.360 nan 0.000 0.457 302 Y N 1.387 121.650 120.300 -0.062 0.000 2.207 302 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 302 Y C 2.026 177.881 175.900 -0.075 0.000 1.156 302 Y CA 2.202 60.273 58.100 -0.048 0.000 1.182 302 Y CB 0.017 38.461 38.460 -0.026 0.000 0.979 302 Y HN 0.163 nan 8.280 nan 0.000 0.521 303 Q N -0.625 119.192 119.800 0.030 0.000 2.170 303 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 303 Q C 2.282 178.214 176.000 -0.114 0.000 0.976 303 Q CA 1.386 57.189 55.803 -0.000 0.000 0.858 303 Q CB -0.154 28.617 28.738 0.056 0.000 0.907 303 Q HN 0.498 nan 8.270 nan 0.000 0.433 304 R N -0.328 120.046 120.500 -0.208 0.000 2.090 304 R HA -0.048 4.292 4.340 0.000 0.000 0.228 304 R C 2.274 178.406 176.300 -0.281 0.000 1.110 304 R CA 1.441 57.351 56.100 -0.317 0.000 0.973 304 R CB -0.135 29.832 30.300 -0.554 0.000 0.869 304 R HN 0.176 nan 8.270 nan 0.000 0.440 305 T N 1.615 115.999 114.554 -0.284 0.000 2.746 305 T HA -0.077 4.273 4.350 0.000 0.000 0.267 305 T C 1.821 176.332 174.700 -0.315 0.000 1.039 305 T CA 0.937 62.827 62.100 -0.350 0.000 1.142 305 T CB -0.088 68.440 68.868 -0.567 0.000 0.866 305 T HN 0.132 nan 8.240 nan 0.000 0.444 306 L N 0.676 121.714 121.223 -0.308 0.000 2.131 306 L HA -0.098 4.243 4.340 0.000 0.000 0.210 306 L C 2.779 179.603 176.870 -0.078 0.000 1.092 306 L CA 1.138 55.876 54.840 -0.170 0.000 0.759 306 L CB -0.385 41.617 42.059 -0.095 0.000 0.903 306 L HN 0.199 nan 8.230 nan 0.000 0.435 307 E N 0.009 120.154 120.200 -0.091 0.000 2.106 307 E HA -0.151 4.199 4.350 0.000 0.000 0.192 307 E C 2.105 178.682 176.600 -0.039 0.000 0.984 307 E CA 1.003 57.368 56.400 -0.059 0.000 0.806 307 E CB -0.119 29.525 29.700 -0.093 0.000 0.750 307 E HN 0.188 nan 8.360 nan 0.000 0.458 308 V N 0.817 120.694 119.914 -0.062 0.000 2.343 308 V HA -0.251 3.869 4.120 0.000 0.000 0.247 308 V C 2.417 178.553 176.094 0.070 0.000 1.051 308 V CA 1.481 63.784 62.300 0.005 0.000 1.036 308 V CB -0.484 31.297 31.823 -0.070 0.000 0.654 308 V HN 0.335 nan 8.190 nan 0.000 0.451 309 L N -0.310 120.912 121.223 -0.003 0.000 2.042 309 L HA -0.263 4.077 4.340 0.000 0.000 0.210 309 L C 2.556 179.527 176.870 0.168 0.000 1.076 309 L CA 2.101 56.985 54.840 0.073 0.000 0.749 309 L CB -0.839 41.264 42.059 0.074 0.000 0.893 309 L HN 0.356 nan 8.230 nan 0.000 0.432 310 K N -0.228 120.228 120.400 0.093 0.000 2.063 310 K HA -0.158 4.162 4.320 0.000 0.000 0.208 310 K C 1.956 178.584 176.600 0.046 0.000 1.048 310 K CA 1.862 58.191 56.287 0.070 0.000 0.928 310 K CB -0.003 32.517 32.500 0.033 0.000 0.713 310 K HN 0.217 nan 8.250 nan 0.000 0.442 311 T N -0.145 114.422 114.554 0.022 0.000 2.929 311 T HA -0.088 4.262 4.350 0.000 0.000 0.271 311 T C 0.912 175.474 174.700 -0.229 0.000 1.085 311 T CA 0.914 62.959 62.100 -0.093 0.000 1.125 311 T CB -0.131 68.670 68.868 -0.111 0.000 0.874 311 T HN 0.327 nan 8.240 nan 0.000 0.494 312 H N -0.579 118.527 119.070 0.060 0.000 2.542 312 H HA 0.356 4.912 4.556 0.000 0.000 0.283 312 H C 1.722 177.172 175.328 0.203 0.000 1.059 312 H CA 0.353 56.473 56.048 0.120 0.000 1.162 312 H CB 0.500 30.335 29.762 0.121 0.000 1.539 312 H HN 0.469 nan 8.280 nan 0.000 0.543 313 G N 0.934 109.849 108.800 0.191 0.000 2.143 313 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 313 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 313 G C -0.438 174.507 174.900 0.076 0.000 0.991 313 G CA -0.040 45.115 45.100 0.092 0.000 0.689 313 G HN 0.252 nan 8.290 nan 0.000 0.522 314 W N 0.622 121.925 121.300 0.006 0.000 2.376 314 W HA 0.693 5.353 4.660 0.000 0.000 0.322 314 W C 0.768 177.281 176.519 -0.010 0.000 1.160 314 W CA -0.165 57.173 57.345 -0.012 0.000 1.218 314 W CB 1.527 30.984 29.460 -0.005 0.000 1.205 314 W HN 0.232 nan 8.180 nan 0.000 0.559 315 S N 2.889 118.694 115.700 0.174 0.000 2.562 315 S HA 0.292 4.762 4.470 0.000 0.000 0.275 315 S C -1.554 173.149 174.600 0.171 0.000 1.281 315 S CA -1.361 56.910 58.200 0.118 0.000 1.045 315 S CB 1.075 64.298 63.200 0.037 0.000 0.962 315 S HN 0.222 nan 8.310 nan 0.000 0.503 316 P HA -0.048 nan 4.420 nan 0.000 0.225 316 P C 1.219 178.627 177.300 0.179 0.000 1.148 316 P CA 0.787 63.978 63.100 0.152 0.000 0.779 316 P CB -0.044 31.725 31.700 0.115 0.000 0.780 317 S N -1.318 114.475 115.700 0.155 0.000 2.603 317 S HA -0.017 4.453 4.470 0.000 0.000 0.229 317 S C 1.656 176.401 174.600 0.241 0.000 0.972 317 S CA 0.398 58.708 58.200 0.182 0.000 0.935 317 S CB -0.638 62.638 63.200 0.126 0.000 0.769 317 S HN 0.025 nan 8.310 nan 0.000 0.536 318 R N 0.145 120.775 120.500 0.215 0.000 2.317 318 R HA 0.277 4.617 4.340 0.000 0.000 0.208 318 R C -0.197 176.319 176.300 0.359 0.000 0.914 318 R CA -0.031 56.192 56.100 0.206 0.000 1.060 318 R CB -0.762 29.698 30.300 0.267 0.000 1.015 318 R HN 0.411 nan 8.270 nan 0.000 0.498 319 C N 1.595 121.093 119.300 0.330 0.000 2.347 319 C HA 0.531 4.991 4.460 0.000 0.000 0.353 319 C C 0.652 175.829 174.990 0.313 0.000 1.273 319 C CA -0.603 58.589 59.018 0.289 0.000 1.861 319 C CB 0.062 27.983 27.740 0.303 0.000 2.420 319 C HN 0.263 nan 8.230 nan 0.000 0.542 320 I N 4.985 125.700 120.570 0.242 0.000 2.641 320 I HA 0.227 4.397 4.170 0.000 0.000 0.275 320 I C -2.423 173.787 176.117 0.155 0.000 1.129 320 I CA -1.487 59.940 61.300 0.211 0.000 1.094 320 I CB 1.288 39.405 38.000 0.195 0.000 1.232 320 I HN 0.321 nan 8.210 nan 0.000 0.503 321 P HA -0.067 nan 4.420 nan 0.000 0.265 321 P C -0.420 176.928 177.300 0.080 0.000 1.187 321 P CA 0.416 63.579 63.100 0.105 0.000 0.766 321 P CB 0.317 32.015 31.700 -0.003 0.000 0.820 322 H N 1.731 120.826 119.070 0.043 0.000 2.508 322 H HA 0.375 4.931 4.556 0.000 0.000 0.358 322 H C 1.260 176.593 175.328 0.007 0.000 1.212 322 H CA 0.693 56.773 56.048 0.053 0.000 1.356 322 H CB 0.665 30.508 29.762 0.135 0.000 1.525 322 H HN 0.691 nan 8.280 nan 0.000 0.578 323 G N 0.639 108.956 108.800 -0.805 0.000 2.339 323 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 323 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 323 G C 1.081 175.896 174.900 -0.141 0.000 1.015 323 G CA 0.447 45.380 45.100 -0.279 0.000 0.635 323 G HN 1.636 nan 8.290 nan 0.000 0.499 324 G N 0.260 108.774 108.800 -0.477 0.000 2.305 324 G HA2 0.065 4.025 3.960 0.000 0.000 0.287 324 G HA3 0.065 4.025 3.960 0.000 0.000 0.287 324 G C 0.131 174.987 174.900 -0.073 0.000 1.036 324 G CA 1.654 46.511 45.100 -0.404 0.000 0.887 324 G HN 2.399 nan 8.290 nan 0.000 0.505 325 H N -3.963 115.132 119.070 0.043 0.000 2.651 325 H HA 0.757 5.314 4.556 0.000 0.000 0.353 325 H C 1.102 176.488 175.328 0.097 0.000 1.178 325 H CA -0.858 55.282 56.048 0.154 0.000 1.224 325 H CB 0.736 30.558 29.762 0.099 0.000 1.702 325 H HN 0.005 nan 8.280 nan 0.000 0.550 326 Q N 0.435 120.451 119.800 0.360 0.000 2.226 326 Q HA -0.078 4.263 4.340 0.000 0.000 0.204 326 Q C 1.868 177.925 176.000 0.096 0.000 0.975 326 Q CA 1.460 57.376 55.803 0.187 0.000 0.866 326 Q CB -0.177 28.639 28.738 0.131 0.000 0.915 326 Q HN 0.757 nan 8.270 nan 0.000 0.440 327 M N -0.151 119.574 119.600 0.209 0.000 2.080 327 M HA -0.169 4.311 4.480 0.000 0.000 0.260 327 M C 1.803 178.130 176.300 0.045 0.000 1.068 327 M CA 1.730 57.083 55.300 0.088 0.000 1.109 327 M CB -0.371 32.254 32.600 0.042 0.000 1.342 327 M HN 0.053 nan 8.290 nan 0.000 0.405 328 S N 0.433 116.171 115.700 0.062 0.000 2.368 328 S HA -0.107 4.363 4.470 0.000 0.000 0.225 328 S C 1.865 176.401 174.600 -0.106 0.000 1.030 328 S CA 1.589 59.701 58.200 -0.146 0.000 0.999 328 S CB -0.656 62.335 63.200 -0.349 0.000 0.844 328 S HN 0.557 nan 8.310 nan 0.000 0.459 329 L N 1.777 122.965 121.223 -0.059 0.000 2.042 329 L HA -0.189 4.152 4.340 0.000 0.000 0.210 329 L C 2.404 179.234 176.870 -0.067 0.000 1.076 329 L CA 1.093 55.905 54.840 -0.048 0.000 0.749 329 L CB -0.645 41.419 42.059 0.008 0.000 0.893 329 L HN 0.357 nan 8.230 nan 0.000 0.432 330 N N 0.200 118.884 118.700 -0.027 0.000 2.106 330 N HA -0.128 4.612 4.740 0.000 0.000 0.188 330 N C 1.940 177.452 175.510 0.002 0.000 1.029 330 N CA 1.441 54.514 53.050 0.038 0.000 0.848 330 N CB -0.068 38.459 38.487 0.065 0.000 1.007 330 N HN 0.339 nan 8.380 nan 0.000 0.423 331 I N 1.363 121.881 120.570 -0.086 0.000 2.226 331 I HA -0.221 3.949 4.170 0.000 0.000 0.245 331 I C 2.496 178.572 176.117 -0.069 0.000 1.100 331 I CA 0.799 62.020 61.300 -0.131 0.000 1.374 331 I CB -0.344 37.497 38.000 -0.265 0.000 1.057 331 I HN 0.048 nan 8.210 nan 0.000 0.413 332 A N 0.974 123.759 122.820 -0.058 0.000 1.858 332 A HA -0.186 4.134 4.320 0.000 0.000 0.216 332 A C 2.570 180.144 177.584 -0.016 0.000 1.190 332 A CA 2.043 54.074 52.037 -0.010 0.000 0.617 332 A CB -0.931 18.067 19.000 -0.004 0.000 0.827 332 A HN 0.427 nan 8.150 nan 0.000 0.443 333 A N -0.808 121.969 122.820 -0.072 0.000 1.933 333 A HA 0.142 4.462 4.320 0.000 0.000 0.218 333 A C 2.361 179.947 177.584 0.003 0.000 1.175 333 A CA 1.979 53.941 52.037 -0.126 0.000 0.628 333 A CB -1.210 17.523 19.000 -0.445 0.000 0.814 333 A HN 0.720 nan 8.150 nan 0.000 0.444 334 G N -0.813 108.030 108.800 0.073 0.000 2.396 334 G HA2 0.083 4.043 3.960 0.000 0.000 0.214 334 G HA3 0.083 4.043 3.960 0.000 0.000 0.214 334 G C 1.294 176.196 174.900 0.002 0.000 1.166 334 G CA 0.758 45.920 45.100 0.103 0.000 0.793 334 G HN 0.409 nan 8.290 nan 0.000 0.533 335 L N 0.289 121.484 121.223 -0.047 0.000 2.640 335 L HA 0.329 4.669 4.340 0.000 0.000 0.230 335 L C 1.553 178.421 176.870 -0.004 0.000 1.123 335 L CA 0.269 55.055 54.840 -0.090 0.000 0.900 335 L CB 0.235 42.195 42.059 -0.165 0.000 1.146 335 L HN 0.314 nan 8.230 nan 0.000 0.484 336 G N 1.355 110.173 108.800 0.029 0.000 2.248 336 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 336 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 336 G C 0.103 175.064 174.900 0.101 0.000 1.082 336 G CA -0.158 44.979 45.100 0.062 0.000 0.863 336 G HN 0.201 nan 8.290 nan 0.000 0.495 337 L N -0.837 120.455 121.223 0.114 0.000 2.475 337 L HA 0.497 4.837 4.340 0.000 0.000 0.250 337 L C 2.102 179.094 176.870 0.203 0.000 1.224 337 L CA 0.100 55.042 54.840 0.171 0.000 0.821 337 L CB 0.223 42.383 42.059 0.169 0.000 1.141 337 L HN 0.209 nan 8.230 nan 0.000 0.494 338 G N -0.911 108.058 108.800 0.281 0.000 2.484 338 G HA2 0.360 4.320 3.960 0.000 0.000 0.218 338 G HA3 0.360 4.320 3.960 0.000 0.000 0.218 338 G C 0.533 175.639 174.900 0.344 0.000 1.130 338 G CA 0.735 46.050 45.100 0.358 0.000 0.784 338 G HN 0.948 nan 8.290 nan 0.000 0.543 339 G N -1.112 107.866 108.800 0.296 0.000 2.368 339 G HA2 0.273 4.233 3.960 0.000 0.000 0.269 339 G HA3 0.273 4.233 3.960 0.000 0.000 0.269 339 G C -1.815 173.179 174.900 0.158 0.000 1.291 339 G CA -0.287 44.991 45.100 0.296 0.000 0.903 339 G HN 0.429 nan 8.290 nan 0.000 0.483 340 N N -0.645 118.085 118.700 0.051 0.000 2.494 340 N HA 0.413 5.154 4.740 0.000 0.000 0.270 340 N C -1.059 174.315 175.510 -0.226 0.000 1.285 340 N CA -0.535 52.480 53.050 -0.059 0.000 0.812 340 N CB 2.620 41.042 38.487 -0.107 0.000 1.557 340 N HN 0.629 nan 8.380 nan 0.000 0.487 341 E N 0.522 120.499 120.200 -0.372 0.000 2.349 341 E HA 0.293 4.643 4.350 0.000 0.000 0.262 341 E C -1.350 174.746 176.600 -0.840 0.000 1.088 341 E CA -0.268 55.568 56.400 -0.940 0.000 0.899 341 E CB 1.170 30.401 29.700 -0.782 0.000 1.044 341 E HN 0.348 nan 8.360 nan 0.000 0.420 342 S N 2.377 117.454 115.700 -1.038 0.000 2.575 342 S HA 0.366 4.836 4.470 0.000 0.000 0.278 342 S C -1.804 172.362 174.600 -0.724 0.000 1.139 342 S CA -0.623 57.163 58.200 -0.690 0.000 0.954 342 S CB 0.458 63.475 63.200 -0.306 0.000 1.054 342 S HN 0.461 nan 8.310 nan 0.000 0.483 343 Y N 3.720 123.838 120.300 -0.302 0.000 2.960 343 Y HA 0.385 4.935 4.550 0.000 0.000 0.343 343 Y C -2.384 173.406 175.900 -0.184 0.000 1.106 343 Y CA -2.298 55.675 58.100 -0.211 0.000 1.221 343 Y CB 0.097 38.569 38.460 0.020 0.000 1.232 343 Y HN 0.424 nan 8.280 nan 0.000 0.577 344 P HA 0.016 nan 4.420 nan 0.000 0.269 344 P C -0.044 177.302 177.300 0.077 0.000 1.209 344 P CA 0.126 63.255 63.100 0.048 0.000 0.776 344 P CB 0.546 32.364 31.700 0.197 0.000 0.876 345 D N 1.325 121.735 120.400 0.018 0.000 2.755 345 D HA -0.228 4.412 4.640 0.000 0.000 0.227 345 D C -0.923 175.289 176.300 -0.146 0.000 1.211 345 D CA 0.761 54.729 54.000 -0.053 0.000 0.663 345 D CB -1.550 39.225 40.800 -0.043 0.000 0.983 345 D HN 0.364 nan 8.370 nan 0.000 0.407 346 L N -0.000 121.100 121.223 -0.205 0.000 2.949 346 L HA 0.173 4.513 4.340 0.000 0.000 0.258 346 L C -0.163 176.434 176.870 -0.455 0.000 0.941 346 L CA -0.800 53.727 54.840 -0.521 0.000 1.053 346 L CB 0.764 42.437 42.059 -0.643 0.000 1.550 346 L HN 0.295 nan 8.230 nan 0.000 0.493 347 F N -0.158 119.687 119.950 -0.174 0.000 2.411 347 F HA -0.233 4.294 4.527 0.000 0.000 0.393 347 F C 1.115 176.857 175.800 -0.097 0.000 0.576 347 F CA 0.077 58.007 58.000 -0.116 0.000 1.609 347 F CB -0.829 38.084 39.000 -0.145 0.000 2.186 347 F HN 0.519 nan 8.300 nan 0.000 0.274 348 Q N 2.741 122.515 119.800 -0.043 0.000 2.428 348 Q HA 0.039 4.379 4.340 0.000 0.000 0.276 348 Q C -1.070 174.706 176.000 -0.375 0.000 1.059 348 Q CA -0.212 55.486 55.803 -0.176 0.000 0.923 348 Q CB 0.072 28.718 28.738 -0.154 0.000 1.283 348 Q HN 0.136 nan 8.270 nan 0.000 0.447 349 P HA -0.073 nan 4.420 nan 0.000 0.236 349 P C -0.300 176.697 177.300 -0.504 0.000 1.177 349 P CA 0.561 63.362 63.100 -0.498 0.000 0.773 349 P CB 0.126 31.537 31.700 -0.482 0.000 0.878 350 Y N 1.498 121.576 120.300 -0.370 0.000 2.823 350 Y HA 0.336 4.886 4.550 0.000 0.000 0.345 350 Y C 1.709 177.371 175.900 -0.397 0.000 1.154 350 Y CA 0.255 57.858 58.100 -0.830 0.000 2.010 350 Y CB -1.033 36.829 38.460 -0.996 0.000 2.099 350 Y HN 0.117 nan 8.280 nan 0.000 0.409 351 G N -1.356 107.482 108.800 0.063 0.000 2.368 351 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 351 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 351 G C -0.194 174.757 174.900 0.085 0.000 1.291 351 G CA -0.074 45.199 45.100 0.289 0.000 0.903 351 G HN 0.935 nan 8.290 nan 0.000 0.483 352 G N -1.388 107.339 108.800 -0.122 0.000 2.645 352 G HA2 0.288 4.248 3.960 0.000 0.000 0.246 352 G HA3 0.288 4.248 3.960 0.000 0.000 0.246 352 G C -0.148 174.477 174.900 -0.458 0.000 1.322 352 G CA 0.506 45.286 45.100 -0.533 0.000 0.898 352 G HN 1.583 nan 8.290 nan 0.000 0.573 353 F N 0.035 120.038 119.950 0.089 0.000 2.572 353 F HA 0.704 5.231 4.527 0.000 0.000 0.342 353 F C -1.998 173.851 175.800 0.081 0.000 1.064 353 F CA -2.412 55.632 58.000 0.073 0.000 1.008 353 F CB 0.517 39.531 39.000 0.023 0.000 1.303 353 F HN 0.292 nan 8.300 nan 0.000 0.492 354 P HA 0.116 nan 4.420 nan 0.000 0.275 354 P C -1.109 176.277 177.300 0.143 0.000 1.227 354 P CA -0.261 62.947 63.100 0.178 0.000 0.781 354 P CB 0.386 32.169 31.700 0.139 0.000 0.906 355 D N 2.123 122.587 120.400 0.105 0.000 2.586 355 D HA 0.152 4.792 4.640 0.000 0.000 0.234 355 D C 1.605 177.944 176.300 0.065 0.000 1.132 355 D CA 1.974 56.020 54.000 0.077 0.000 0.860 355 D CB 0.026 40.861 40.800 0.058 0.000 1.159 355 D HN 0.671 nan 8.370 nan 0.000 0.490 356 G N 0.964 109.797 108.800 0.056 0.000 2.784 356 G HA2 -0.261 3.699 3.960 0.000 0.000 0.204 356 G HA3 -0.261 3.699 3.960 0.000 0.000 0.204 356 G C 0.373 175.287 174.900 0.023 0.000 1.300 356 G CA -0.086 45.035 45.100 0.035 0.000 0.863 356 G HN 0.954 nan 8.290 nan 0.000 0.541 357 V N 2.980 122.911 119.914 0.029 0.000 2.673 357 V HA 0.654 4.774 4.120 0.000 0.000 0.303 357 V C 0.382 176.447 176.094 -0.049 0.000 1.046 357 V CA 0.700 62.984 62.300 -0.027 0.000 1.126 357 V CB 0.724 32.514 31.823 -0.055 0.000 0.934 357 V HN 1.138 nan 8.190 nan 0.000 0.487 358 R N 3.747 124.177 120.500 -0.116 0.000 2.807 358 R HA 0.775 5.115 4.340 0.000 0.000 0.276 358 R C -1.571 174.587 176.300 -0.237 0.000 0.979 358 R CA -1.009 55.011 56.100 -0.132 0.000 0.928 358 R CB 1.903 32.156 30.300 -0.077 0.000 1.191 358 R HN 0.491 nan 8.270 nan 0.000 0.471 359 V N 2.589 122.331 119.914 -0.287 0.000 2.405 359 V HA 0.140 4.260 4.120 0.000 0.000 0.264 359 V C -0.108 175.839 176.094 -0.246 0.000 1.048 359 V CA 0.040 62.114 62.300 -0.376 0.000 0.966 359 V CB 0.435 31.863 31.823 -0.659 0.000 1.015 359 V HN 0.745 nan 8.190 nan 0.000 0.477 360 E N 5.414 125.517 120.200 -0.161 0.000 2.185 360 E HA 0.387 4.737 4.350 0.000 0.000 0.261 360 E C -0.518 176.069 176.600 -0.022 0.000 0.879 360 E CA -0.751 55.596 56.400 -0.088 0.000 0.756 360 E CB 1.104 30.762 29.700 -0.070 0.000 1.152 360 E HN 0.669 nan 8.360 nan 0.000 0.416 361 N N 2.110 120.810 118.700 0.000 0.000 2.746 361 N HA -0.183 4.557 4.740 0.000 0.000 0.250 361 N C 0.663 176.313 175.510 0.233 0.000 1.055 361 N CA 1.058 54.161 53.050 0.089 0.000 0.699 361 N CB -1.233 37.299 38.487 0.075 0.000 0.919 361 N HN 1.082 nan 8.380 nan 0.000 0.548 362 G N -0.789 108.048 108.800 0.062 0.000 2.212 362 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 362 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 362 G C -0.099 174.665 174.900 -0.228 0.000 1.002 362 G CA 1.399 46.479 45.100 -0.033 0.000 0.729 362 G HN 0.848 nan 8.290 nan 0.000 0.517 363 H N -1.193 117.808 119.070 -0.115 0.000 2.928 363 H HA 0.725 5.281 4.556 0.000 0.000 0.371 363 H C 0.196 175.372 175.328 -0.254 0.000 1.186 363 H CA -0.283 55.688 56.048 -0.129 0.000 1.134 363 H CB 1.663 31.405 29.762 -0.034 0.000 1.824 363 H HN 0.583 nan 8.280 nan 0.000 0.554 364 I N -2.106 118.360 120.570 -0.174 0.000 3.042 364 I HA 0.711 4.882 4.170 0.000 0.000 0.310 364 I C -0.812 175.185 176.117 -0.200 0.000 1.117 364 I CA -0.547 60.561 61.300 -0.320 0.000 1.003 364 I CB 2.411 40.002 38.000 -0.682 0.000 1.228 364 I HN 0.442 nan 8.210 nan 0.000 0.443 365 T N 4.906 119.345 114.554 -0.191 0.000 2.786 365 T HA 0.474 4.824 4.350 0.000 0.000 0.283 365 T C -0.107 174.500 174.700 -0.154 0.000 0.992 365 T CA -0.471 61.541 62.100 -0.147 0.000 0.954 365 T CB 0.921 69.731 68.868 -0.097 0.000 0.934 365 T HN 0.465 nan 8.240 nan 0.000 0.440 366 M N 5.896 125.366 119.600 -0.215 0.000 2.356 366 M HA 0.174 4.654 4.480 0.000 0.000 0.348 366 M C -1.954 174.333 176.300 -0.021 0.000 1.595 366 M CA -2.173 53.005 55.300 -0.203 0.000 1.095 366 M CB -0.465 31.780 32.600 -0.591 0.000 1.963 366 M HN 0.321 nan 8.290 nan 0.000 0.459 367 P HA 0.126 nan 4.420 nan 0.000 0.277 367 P C -0.635 176.787 177.300 0.203 0.000 1.240 367 P CA -0.279 62.882 63.100 0.100 0.000 0.798 367 P CB 0.958 32.697 31.700 0.064 0.000 0.979 368 D N 2.190 122.688 120.400 0.163 0.000 2.671 368 D HA 0.165 4.805 4.640 0.000 0.000 0.228 368 D C 0.203 176.535 176.300 0.054 0.000 1.102 368 D CA 0.311 54.387 54.000 0.126 0.000 1.044 368 D CB -0.174 40.667 40.800 0.069 0.000 1.113 368 D HN 0.234 nan 8.370 nan 0.000 0.480 369 L N 2.244 123.511 121.223 0.073 0.000 2.357 369 L HA 0.335 4.675 4.340 0.000 0.000 0.273 369 L C -1.877 174.993 176.870 -0.000 0.000 1.080 369 L CA -1.878 52.982 54.840 0.033 0.000 0.803 369 L CB 1.099 43.185 42.059 0.045 0.000 1.174 369 L HN -0.060 nan 8.230 nan 0.000 0.443 370 P HA 0.133 nan 4.420 nan 0.000 0.271 370 P C 0.350 177.648 177.300 -0.004 0.000 1.216 370 P CA 0.518 63.608 63.100 -0.018 0.000 0.776 370 P CB 1.140 32.836 31.700 -0.006 0.000 0.881 371 G N 2.809 111.605 108.800 -0.008 0.000 2.539 371 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 371 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 371 G C 0.893 175.778 174.900 -0.025 0.000 1.233 371 G CA 0.093 45.200 45.100 0.011 0.000 0.936 371 G HN 0.431 nan 8.290 nan 0.000 0.571 372 I N 1.725 122.237 120.570 -0.096 0.000 2.394 372 I HA 0.174 4.344 4.170 0.000 0.000 0.251 372 I C 2.369 178.332 176.117 -0.256 0.000 1.136 372 I CA 1.773 62.911 61.300 -0.269 0.000 1.425 372 I CB -0.442 37.141 38.000 -0.694 0.000 1.079 372 I HN 1.959 nan 8.210 nan 0.000 0.425 373 G N -0.112 108.590 108.800 -0.163 0.000 2.134 373 G HA2 -0.265 3.695 3.960 0.000 0.000 0.209 373 G HA3 -0.265 3.695 3.960 0.000 0.000 0.209 373 G C 0.634 175.561 174.900 0.046 0.000 0.993 373 G CA -0.205 44.874 45.100 -0.036 0.000 0.669 373 G HN 0.334 nan 8.290 nan 0.000 0.519 374 F N 0.662 120.707 119.950 0.158 0.000 2.202 374 F HA -0.048 4.479 4.527 0.000 0.000 0.301 374 F C 2.538 178.385 175.800 0.078 0.000 1.082 374 F CA 1.430 59.536 58.000 0.177 0.000 1.313 374 F CB 0.018 39.182 39.000 0.273 0.000 1.024 374 F HN 0.249 nan 8.300 nan 0.000 0.495 375 E N 0.219 120.478 120.200 0.099 0.000 2.160 375 E HA -0.161 4.189 4.350 0.000 0.000 0.195 375 E C 2.362 178.907 176.600 -0.093 0.000 0.991 375 E CA 1.038 57.258 56.400 -0.299 0.000 0.810 375 E CB -0.767 28.685 29.700 -0.413 0.000 0.742 375 E HN 0.375 nan 8.360 nan 0.000 0.466 376 G N 0.241 109.058 108.800 0.027 0.000 2.559 376 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 376 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 376 G C 0.618 175.574 174.900 0.093 0.000 1.126 376 G CA 0.057 45.190 45.100 0.055 0.000 0.778 376 G HN 0.098 nan 8.290 nan 0.000 0.543 377 K N 1.223 121.706 120.400 0.138 0.000 2.419 377 K HA 0.291 4.611 4.320 0.000 0.000 0.244 377 K C 1.731 178.409 176.600 0.129 0.000 1.045 377 K CA 0.134 56.501 56.287 0.134 0.000 1.004 377 K CB 0.686 33.287 32.500 0.169 0.000 1.376 377 K HN 0.146 nan 8.250 nan 0.000 0.460 378 S N 2.728 118.489 115.700 0.103 0.000 2.368 378 S HA -0.265 4.205 4.470 0.000 0.000 0.226 378 S C 1.407 176.044 174.600 0.062 0.000 1.044 378 S CA 1.915 60.181 58.200 0.111 0.000 1.062 378 S CB -0.369 62.874 63.200 0.073 0.000 0.931 378 S HN 0.814 nan 8.310 nan 0.000 0.440 379 D N 1.284 121.687 120.400 0.005 0.000 2.218 379 D HA -0.086 4.554 4.640 0.000 0.000 0.204 379 D C 2.019 178.249 176.300 -0.117 0.000 0.976 379 D CA 0.839 54.802 54.000 -0.061 0.000 0.853 379 D CB -0.406 40.343 40.800 -0.085 0.000 0.939 379 D HN 0.509 nan 8.370 nan 0.000 0.481 380 L N -0.937 120.238 121.223 -0.080 0.000 2.130 380 L HA -0.085 4.255 4.340 0.000 0.000 0.200 380 L C 2.518 179.336 176.870 -0.087 0.000 1.075 380 L CA 0.489 55.245 54.840 -0.140 0.000 0.768 380 L CB -0.314 41.703 42.059 -0.071 0.000 0.933 380 L HN -0.121 nan 8.230 nan 0.000 0.451 381 Y N 1.383 121.619 120.300 -0.107 0.000 2.256 381 Y HA -0.328 4.222 4.550 0.000 0.000 0.288 381 Y C 2.607 178.419 175.900 -0.147 0.000 1.155 381 Y CA 1.973 59.992 58.100 -0.135 0.000 1.203 381 Y CB -0.269 38.173 38.460 -0.030 0.000 0.980 381 Y HN 0.136 nan 8.280 nan 0.000 0.530 382 K N -0.006 120.282 120.400 -0.187 0.000 2.032 382 K HA -0.273 4.047 4.320 0.000 0.000 0.209 382 K C 1.994 178.436 176.600 -0.264 0.000 1.048 382 K CA 2.007 58.155 56.287 -0.231 0.000 0.927 382 K CB -0.177 32.255 32.500 -0.114 0.000 0.712 382 K HN 0.214 nan 8.250 nan 0.000 0.441 383 E N 0.461 120.532 120.200 -0.215 0.000 2.077 383 E HA -0.129 4.221 4.350 0.000 0.000 0.193 383 E C 1.962 178.437 176.600 -0.207 0.000 0.989 383 E CA 1.609 57.916 56.400 -0.155 0.000 0.800 383 E CB -0.026 29.626 29.700 -0.079 0.000 0.746 383 E HN 0.347 nan 8.360 nan 0.000 0.452 384 M N 0.296 119.676 119.600 -0.366 0.000 2.099 384 M HA -0.150 4.331 4.480 0.000 0.000 0.262 384 M C 2.108 178.111 176.300 -0.496 0.000 1.067 384 M CA 1.801 56.765 55.300 -0.560 0.000 1.124 384 M CB -0.410 31.521 32.600 -1.114 0.000 1.353 384 M HN 0.010 nan 8.290 nan 0.000 0.410 385 K N 0.586 120.585 120.400 -0.668 0.000 2.362 385 K HA 0.063 4.383 4.320 0.000 0.000 0.200 385 K C 1.769 178.264 176.600 -0.176 0.000 1.046 385 K CA 1.254 57.305 56.287 -0.392 0.000 0.952 385 K CB -0.299 31.821 32.500 -0.633 0.000 0.753 385 K HN 0.222 nan 8.250 nan 0.000 0.466 386 A N 1.483 124.192 122.820 -0.186 0.000 2.014 386 A HA -0.020 4.300 4.320 0.000 0.000 0.218 386 A C 2.063 179.625 177.584 -0.037 0.000 1.163 386 A CA 0.754 52.735 52.037 -0.094 0.000 0.652 386 A CB -0.321 18.622 19.000 -0.094 0.000 0.808 386 A HN 0.337 nan 8.150 nan 0.000 0.449 387 L N -1.327 119.883 121.223 -0.021 0.000 2.068 387 L HA 0.413 4.753 4.340 0.000 0.000 0.204 387 L C 0.776 177.690 176.870 0.074 0.000 1.076 387 L CA 1.749 56.611 54.840 0.036 0.000 0.753 387 L CB -0.249 41.849 42.059 0.067 0.000 0.910 387 L HN 0.410 nan 8.230 nan 0.000 0.439 388 A N -1.160 121.738 122.820 0.129 0.000 2.566 388 A HA 0.657 4.977 4.320 0.000 0.000 0.297 388 A C -0.891 176.804 177.584 0.185 0.000 1.059 388 A CA -0.505 51.614 52.037 0.138 0.000 0.691 388 A CB 1.053 20.135 19.000 0.137 0.000 1.282 388 A HN 0.230 nan 8.150 nan 0.000 0.401 389 E N 0.000 120.275 120.200 0.125 0.000 2.725 389 E HA 0.000 4.350 4.350 0.000 0.000 0.291 389 E CA 0.000 56.485 56.400 0.141 0.000 0.976 389 E CB 0.000 29.759 29.700 0.099 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440