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 1hni_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARTRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.106 63.100 0.009 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 I N 2.264 122.841 120.570 0.013 0.000 2.426 2 I HA 0.157 4.327 4.170 0.000 0.000 0.282 2 I C -0.086 176.042 176.117 0.018 0.000 1.064 2 I CA 0.559 61.868 61.300 0.015 0.000 2.047 2 I CB -0.788 37.220 38.000 0.012 0.000 1.497 2 I HN 0.241 nan 8.210 nan 0.000 0.899 3 S N 1.884 117.598 115.700 0.024 0.000 2.617 3 S HA 0.409 4.879 4.470 0.000 0.000 0.237 3 S C -1.786 172.838 174.600 0.039 0.000 1.142 3 S CA -0.849 57.368 58.200 0.027 0.000 1.167 3 S CB -0.097 63.118 63.200 0.025 0.000 1.068 3 S HN 0.299 nan 8.310 nan 0.000 0.470 4 P HA 0.765 nan 4.420 nan 0.000 0.286 4 P C -0.239 177.091 177.300 0.050 0.000 1.292 4 P CA -0.881 62.252 63.100 0.054 0.000 0.842 4 P CB 1.192 32.924 31.700 0.053 0.000 1.207 5 I N -3.575 117.030 120.570 0.059 0.000 3.239 5 I HA 0.554 4.724 4.170 0.000 0.000 0.314 5 I C -0.149 176.001 176.117 0.055 0.000 1.126 5 I CA -1.629 59.702 61.300 0.051 0.000 0.973 5 I CB 1.771 39.800 38.000 0.049 0.000 1.252 5 I HN 0.394 nan 8.210 nan 0.000 0.463 6 E N 1.419 121.648 120.200 0.047 0.000 2.436 6 E HA 0.294 4.645 4.350 0.000 0.000 0.262 6 E C -0.405 176.234 176.600 0.065 0.000 1.063 6 E CA -0.276 56.154 56.400 0.050 0.000 0.944 6 E CB 0.605 30.328 29.700 0.038 0.000 0.950 6 E HN 0.737 nan 8.360 nan 0.000 0.444 7 T N -0.444 114.155 114.554 0.076 0.000 2.950 7 T HA 0.502 4.852 4.350 0.000 0.000 0.288 7 T C -0.221 174.543 174.700 0.107 0.000 1.035 7 T CA -1.088 61.073 62.100 0.101 0.000 1.028 7 T CB 1.341 70.278 68.868 0.114 0.000 1.109 7 T HN 0.327 nan 8.240 nan 0.000 0.514 8 V N 3.387 123.391 119.914 0.149 0.000 2.350 8 V HA 0.370 4.490 4.120 0.000 0.000 0.276 8 V C -2.027 174.211 176.094 0.239 0.000 1.028 8 V CA -1.903 60.509 62.300 0.187 0.000 0.860 8 V CB 0.709 32.689 31.823 0.262 0.000 0.990 8 V HN 0.829 nan 8.190 nan 0.000 0.453 9 P HA 0.098 nan 4.420 nan 0.000 0.261 9 P C -0.619 176.854 177.300 0.290 0.000 1.203 9 P CA 0.295 63.501 63.100 0.176 0.000 0.767 9 P CB 0.687 32.460 31.700 0.122 0.000 0.785 10 V N 4.189 124.165 119.914 0.104 0.000 2.513 10 V HA 0.560 4.681 4.120 0.000 0.000 0.299 10 V C 0.241 176.273 176.094 -0.102 0.000 1.035 10 V CA -0.506 61.721 62.300 -0.122 0.000 0.889 10 V CB 1.688 32.878 31.823 -1.055 0.000 0.988 10 V HN 0.421 nan 8.190 nan 0.000 0.440 11 K N 3.500 123.938 120.400 0.065 0.000 2.513 11 K HA 0.579 4.899 4.320 0.000 0.000 0.251 11 K C -0.986 175.767 176.600 0.254 0.000 0.939 11 K CA -0.554 55.849 56.287 0.195 0.000 0.793 11 K CB 1.495 34.151 32.500 0.260 0.000 1.241 11 K HN 0.608 nan 8.250 nan 0.000 0.431 12 L N 2.865 124.193 121.223 0.174 0.000 2.559 12 L HA 0.128 4.468 4.340 0.000 0.000 0.282 12 L C 0.769 177.748 176.870 0.182 0.000 1.232 12 L CA 0.124 55.021 54.840 0.095 0.000 0.885 12 L CB -0.191 41.802 42.059 -0.110 0.000 1.131 12 L HN 0.742 nan 8.230 nan 0.000 0.498 13 K N 5.376 125.878 120.400 0.170 0.000 2.491 13 K HA 0.154 4.474 4.320 0.000 0.000 0.279 13 K C -2.117 174.399 176.600 -0.139 0.000 1.026 13 K CA -1.234 55.004 56.287 -0.082 0.000 1.070 13 K CB -1.226 31.229 32.500 -0.076 0.000 0.887 13 K HN 0.449 nan 8.250 nan 0.000 0.481 14 P HA -0.015 nan 4.420 nan 0.000 0.261 14 P C 1.122 178.367 177.300 -0.091 0.000 1.158 14 P CA 1.652 64.677 63.100 -0.126 0.000 0.758 14 P CB 0.507 32.107 31.700 -0.167 0.000 0.763 15 G N 1.809 110.584 108.800 -0.043 0.000 2.953 15 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 15 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 15 G C -0.176 174.717 174.900 -0.012 0.000 1.501 15 G CA -0.113 44.971 45.100 -0.027 0.000 1.094 15 G HN 0.480 nan 8.290 nan 0.000 0.555 16 M N 1.516 121.104 119.600 -0.021 0.000 2.267 16 M HA 0.747 5.227 4.480 0.000 0.000 0.303 16 M C 0.127 176.413 176.300 -0.024 0.000 1.164 16 M CA -0.374 54.917 55.300 -0.014 0.000 1.060 16 M CB 1.182 33.769 32.600 -0.021 0.000 1.455 16 M HN 0.426 nan 8.290 nan 0.000 0.483 17 D N -0.686 119.708 120.400 -0.010 0.000 2.592 17 D HA 0.623 5.263 4.640 0.000 0.000 0.259 17 D C -0.135 176.107 176.300 -0.097 0.000 1.144 17 D CA -0.415 53.585 54.000 0.000 0.000 1.080 17 D CB 1.010 41.878 40.800 0.114 0.000 1.225 17 D HN 0.722 nan 8.370 nan 0.000 0.619 18 G N 0.380 109.125 108.800 -0.093 0.000 2.474 18 G HA2 0.291 4.251 3.960 0.000 0.000 0.233 18 G HA3 0.291 4.251 3.960 0.000 0.000 0.233 18 G C -2.159 172.736 174.900 -0.010 0.000 1.278 18 G CA -0.649 44.203 45.100 -0.413 0.000 0.861 18 G HN 0.436 nan 8.290 nan 0.000 0.567 19 P HA 0.324 nan 4.420 nan 0.000 0.276 19 P C -0.750 176.696 177.300 0.242 0.000 1.252 19 P CA -0.433 62.725 63.100 0.095 0.000 0.802 19 P CB 1.250 32.985 31.700 0.059 0.000 1.035 20 K N 0.218 120.736 120.400 0.197 0.000 3.365 20 K HA 0.232 4.552 4.320 0.000 0.000 0.187 20 K C -0.786 175.902 176.600 0.146 0.000 1.062 20 K CA -0.360 56.044 56.287 0.194 0.000 0.882 20 K CB 0.649 33.251 32.500 0.171 0.000 0.750 20 K HN 0.073 nan 8.250 nan 0.000 0.479 21 V N 2.584 122.586 119.914 0.147 0.000 2.458 21 V HA -0.035 4.085 4.120 0.000 0.000 0.287 21 V C 0.433 176.616 176.094 0.148 0.000 1.009 21 V CA 0.033 62.423 62.300 0.150 0.000 1.091 21 V CB -0.338 31.580 31.823 0.158 0.000 0.960 21 V HN 0.335 nan 8.190 nan 0.000 0.476 22 K N 4.158 124.647 120.400 0.148 0.000 2.491 22 K HA 0.053 4.373 4.320 0.000 0.000 0.279 22 K C 0.248 176.946 176.600 0.163 0.000 1.026 22 K CA 0.056 56.422 56.287 0.130 0.000 1.070 22 K CB 0.189 32.762 32.500 0.122 0.000 0.887 22 K HN 0.685 nan 8.250 nan 0.000 0.481 23 Q N 3.602 123.464 119.800 0.104 0.000 2.297 23 Q HA -0.008 4.332 4.340 0.000 0.000 0.267 23 Q C -1.154 174.918 176.000 0.119 0.000 1.006 23 Q CA -0.212 55.645 55.803 0.091 0.000 0.896 23 Q CB 0.581 29.326 28.738 0.012 0.000 1.186 23 Q HN 0.579 nan 8.270 nan 0.000 0.392 24 W N 7.484 128.776 121.300 -0.013 0.000 2.238 24 W HA 0.262 4.922 4.660 0.000 0.000 0.321 24 W C -2.179 174.305 176.519 -0.058 0.000 1.293 24 W CA -2.083 55.273 57.345 0.019 0.000 1.204 24 W CB 0.910 30.460 29.460 0.149 0.000 1.167 24 W HN 0.621 nan 8.180 nan 0.000 0.553 25 P HA 0.009 nan 4.420 nan 0.000 0.261 25 P C -0.786 176.483 177.300 -0.051 0.000 1.183 25 P CA 0.757 63.724 63.100 -0.222 0.000 0.761 25 P CB 0.694 32.180 31.700 -0.357 0.000 0.785 26 L N 2.072 123.254 121.223 -0.068 0.000 2.334 26 L HA 0.436 4.776 4.340 0.000 0.000 0.272 26 L C 1.395 178.208 176.870 -0.095 0.000 1.020 26 L CA -0.772 54.030 54.840 -0.064 0.000 0.812 26 L CB 1.661 43.659 42.059 -0.102 0.000 1.264 26 L HN 0.321 nan 8.230 nan 0.000 0.439 27 T N -0.693 113.797 114.554 -0.105 0.000 2.813 27 T HA -0.009 4.341 4.350 0.000 0.000 0.297 27 T C 1.032 175.659 174.700 -0.121 0.000 1.036 27 T CA 0.055 62.088 62.100 -0.112 0.000 1.044 27 T CB 1.024 69.821 68.868 -0.118 0.000 0.993 27 T HN 0.781 nan 8.240 nan 0.000 0.535 28 E N 1.165 121.300 120.200 -0.108 0.000 2.051 28 E HA -0.163 4.187 4.350 0.000 0.000 0.192 28 E C 1.941 178.450 176.600 -0.152 0.000 0.991 28 E CA 2.183 58.515 56.400 -0.114 0.000 0.799 28 E CB -0.292 29.356 29.700 -0.087 0.000 0.748 28 E HN 0.832 nan 8.360 nan 0.000 0.449 29 E N 0.406 120.521 120.200 -0.143 0.000 2.048 29 E HA -0.322 4.028 4.350 0.000 0.000 0.202 29 E C 1.954 178.312 176.600 -0.403 0.000 1.021 29 E CA 1.904 58.189 56.400 -0.192 0.000 0.825 29 E CB -0.071 29.583 29.700 -0.078 0.000 0.756 29 E HN 0.215 nan 8.360 nan 0.000 0.454 30 K N 0.073 120.247 120.400 -0.377 0.000 2.097 30 K HA -0.087 4.233 4.320 0.000 0.000 0.205 30 K C 2.303 178.658 176.600 -0.409 0.000 1.050 30 K CA 1.369 57.346 56.287 -0.516 0.000 0.938 30 K CB -0.159 32.203 32.500 -0.230 0.000 0.718 30 K HN 0.284 nan 8.250 nan 0.000 0.442 31 I N 1.449 121.861 120.570 -0.264 0.000 2.208 31 I HA -0.341 3.829 4.170 0.000 0.000 0.245 31 I C 2.107 178.095 176.117 -0.214 0.000 1.097 31 I CA 1.451 62.635 61.300 -0.194 0.000 1.363 31 I CB -0.320 37.594 38.000 -0.144 0.000 1.051 31 I HN 0.148 nan 8.210 nan 0.000 0.413 32 K N 1.035 121.279 120.400 -0.259 0.000 2.020 32 K HA -0.201 4.119 4.320 0.000 0.000 0.212 32 K C 2.286 178.704 176.600 -0.304 0.000 1.050 32 K CA 1.832 57.972 56.287 -0.246 0.000 0.929 32 K CB -0.381 31.972 32.500 -0.245 0.000 0.714 32 K HN 0.338 nan 8.250 nan 0.000 0.443 33 A N 1.112 123.606 122.820 -0.542 0.000 1.933 33 A HA -0.151 4.169 4.320 0.000 0.000 0.218 33 A C 2.111 179.536 177.584 -0.265 0.000 1.175 33 A CA 1.282 52.957 52.037 -0.604 0.000 0.628 33 A CB -0.579 17.584 19.000 -1.397 0.000 0.814 33 A HN 0.184 nan 8.150 nan 0.000 0.444 34 L N -0.043 121.052 121.223 -0.215 0.000 2.005 34 L HA -0.155 4.185 4.340 0.000 0.000 0.207 34 L C 2.791 179.654 176.870 -0.011 0.000 1.072 34 L CA 1.786 56.585 54.840 -0.069 0.000 0.744 34 L CB -0.703 41.329 42.059 -0.044 0.000 0.895 34 L HN 0.471 nan 8.230 nan 0.000 0.433 35 V N -2.755 117.139 119.914 -0.033 0.000 2.332 35 V HA -0.282 3.838 4.120 0.000 0.000 0.248 35 V C 2.098 178.196 176.094 0.007 0.000 1.055 35 V CA 1.783 64.089 62.300 0.011 0.000 1.038 35 V CB -0.787 31.018 31.823 -0.031 0.000 0.651 35 V HN 0.446 nan 8.190 nan 0.000 0.450 36 E N 0.427 120.604 120.200 -0.038 0.000 2.007 36 E HA -0.139 4.211 4.350 0.000 0.000 0.194 36 E C 2.223 178.817 176.600 -0.010 0.000 0.999 36 E CA 2.057 58.440 56.400 -0.028 0.000 0.811 36 E CB -0.304 29.366 29.700 -0.049 0.000 0.762 36 E HN 0.650 nan 8.360 nan 0.000 0.450 37 I N 0.709 121.273 120.570 -0.010 0.000 2.113 37 I HA -0.434 3.737 4.170 0.000 0.000 0.242 37 I C 2.688 178.789 176.117 -0.026 0.000 1.057 37 I CA 1.033 62.334 61.300 0.001 0.000 1.314 37 I CB -0.443 37.570 38.000 0.022 0.000 1.022 37 I HN 0.356 nan 8.210 nan 0.000 0.408 38 C N 0.610 119.903 119.300 -0.012 0.000 2.413 38 C HA -0.188 4.272 4.460 0.000 0.000 0.276 38 C C 3.072 178.032 174.990 -0.051 0.000 1.236 38 C CA 1.944 60.919 59.018 -0.071 0.000 1.735 38 C CB -1.138 26.652 27.740 0.083 0.000 2.031 38 C HN 0.578 nan 8.230 nan 0.000 0.474 39 T N 0.189 114.765 114.554 0.037 0.000 2.684 39 T HA -0.186 4.165 4.350 0.000 0.000 0.267 39 T C 1.684 176.377 174.700 -0.012 0.000 1.036 39 T CA 1.357 63.480 62.100 0.039 0.000 1.148 39 T CB -0.324 68.561 68.868 0.028 0.000 0.863 39 T HN 0.539 nan 8.240 nan 0.000 0.436 40 E N 0.920 121.103 120.200 -0.029 0.000 2.110 40 E HA -0.014 4.336 4.350 0.000 0.000 0.193 40 E C 2.140 178.690 176.600 -0.084 0.000 0.988 40 E CA 0.859 57.234 56.400 -0.043 0.000 0.804 40 E CB -0.307 29.375 29.700 -0.030 0.000 0.745 40 E HN 0.513 nan 8.360 nan 0.000 0.458 41 M N -0.066 119.455 119.600 -0.131 0.000 2.460 41 M HA -0.131 4.349 4.480 0.000 0.000 0.263 41 M C 2.024 178.200 176.300 -0.206 0.000 1.071 41 M CA 0.991 56.157 55.300 -0.224 0.000 1.096 41 M CB -0.085 32.326 32.600 -0.316 0.000 1.408 41 M HN 0.065 nan 8.290 nan 0.000 0.463 42 E N 0.467 120.592 120.200 -0.125 0.000 2.166 42 E HA -0.134 4.216 4.350 0.000 0.000 0.192 42 E C 1.907 178.480 176.600 -0.044 0.000 0.967 42 E CA 0.557 56.921 56.400 -0.059 0.000 0.840 42 E CB 0.270 29.997 29.700 0.044 0.000 0.795 42 E HN 0.285 nan 8.360 nan 0.000 0.470 43 K N 0.532 120.908 120.400 -0.040 0.000 2.280 43 K HA -0.142 4.178 4.320 0.000 0.000 0.202 43 K C 1.328 177.902 176.600 -0.044 0.000 1.047 43 K CA 1.298 57.566 56.287 -0.033 0.000 0.942 43 K CB 0.173 32.658 32.500 -0.026 0.000 0.739 43 K HN 0.085 nan 8.250 nan 0.000 0.457 44 E N -1.516 118.642 120.200 -0.070 0.000 2.472 44 E HA 0.081 4.431 4.350 0.000 0.000 0.196 44 E C 0.586 177.135 176.600 -0.086 0.000 1.033 44 E CA 0.379 56.732 56.400 -0.078 0.000 0.886 44 E CB 0.767 30.403 29.700 -0.106 0.000 0.944 44 E HN 0.497 nan 8.360 nan 0.000 0.492 45 G N 1.872 110.618 108.800 -0.091 0.000 2.143 45 G HA2 -0.357 3.604 3.960 0.000 0.000 0.249 45 G HA3 -0.357 3.604 3.960 0.000 0.000 0.249 45 G C 0.885 175.717 174.900 -0.114 0.000 0.981 45 G CA 0.704 45.757 45.100 -0.078 0.000 0.665 45 G HN 0.214 nan 8.290 nan 0.000 0.528 46 K N -0.400 119.881 120.400 -0.198 0.000 2.148 46 K HA 0.179 4.499 4.320 0.000 0.000 0.204 46 K C 1.279 177.697 176.600 -0.303 0.000 1.050 46 K CA 1.518 57.636 56.287 -0.282 0.000 0.942 46 K CB 0.007 32.207 32.500 -0.500 0.000 0.724 46 K HN 0.831 nan 8.250 nan 0.000 0.446 47 I N -3.330 117.052 120.570 -0.314 0.000 2.802 47 I HA 0.322 4.492 4.170 0.000 0.000 0.298 47 I C -1.082 174.968 176.117 -0.111 0.000 1.176 47 I CA -0.881 60.238 61.300 -0.302 0.000 1.025 47 I CB 2.627 40.292 38.000 -0.559 0.000 1.243 47 I HN -0.350 nan 8.210 nan 0.000 0.424 48 S N 3.336 119.042 115.700 0.009 0.000 2.552 48 S HA 0.397 4.867 4.470 0.000 0.000 0.314 48 S C -0.458 174.230 174.600 0.146 0.000 1.099 48 S CA -0.737 57.510 58.200 0.078 0.000 1.070 48 S CB 1.445 64.660 63.200 0.026 0.000 0.998 48 S HN 0.667 nan 8.310 nan 0.000 0.474 49 K N 2.466 122.952 120.400 0.142 0.000 2.561 49 K HA 0.062 4.383 4.320 0.000 0.000 0.280 49 K C -0.252 176.301 176.600 -0.078 0.000 0.975 49 K CA 0.375 56.614 56.287 -0.082 0.000 1.024 49 K CB 0.019 32.396 32.500 -0.205 0.000 0.883 49 K HN 0.576 nan 8.250 nan 0.000 0.496 50 I N 0.075 120.569 120.570 -0.127 0.000 3.108 50 I HA 0.620 4.790 4.170 0.000 0.000 0.312 50 I C 0.320 176.372 176.117 -0.110 0.000 1.095 50 I CA -0.869 60.377 61.300 -0.090 0.000 1.000 50 I CB 1.845 39.807 38.000 -0.062 0.000 1.229 50 I HN 0.539 nan 8.210 nan 0.000 0.454 51 G N 0.374 109.124 108.800 -0.084 0.000 2.583 51 G HA2 0.585 4.546 3.960 0.000 0.000 0.280 51 G HA3 0.585 4.546 3.960 0.000 0.000 0.280 51 G C -1.991 172.858 174.900 -0.086 0.000 1.376 51 G CA -1.045 44.004 45.100 -0.085 0.000 1.043 51 G HN 0.606 nan 8.290 nan 0.000 0.538 52 P HA 0.010 nan 4.420 nan 0.000 0.236 52 P C 1.162 178.412 177.300 -0.085 0.000 1.177 52 P CA 0.598 63.649 63.100 -0.082 0.000 0.773 52 P CB 0.255 31.911 31.700 -0.073 0.000 0.878 53 E N 0.167 120.321 120.200 -0.076 0.000 2.510 53 E HA -0.118 4.232 4.350 0.000 0.000 0.202 53 E C 0.047 176.587 176.600 -0.100 0.000 1.072 53 E CA 0.449 56.804 56.400 -0.075 0.000 0.883 53 E CB -0.686 28.981 29.700 -0.056 0.000 0.818 53 E HN 0.174 nan 8.360 nan 0.000 0.548 54 N N 1.416 120.048 118.700 -0.113 0.000 2.531 54 N HA 0.160 4.900 4.740 0.000 0.000 0.268 54 N C -2.564 172.820 175.510 -0.210 0.000 1.023 54 N CA -1.783 51.178 53.050 -0.150 0.000 0.896 54 N CB 1.985 40.441 38.487 -0.050 0.000 1.233 54 N HN -0.135 nan 8.380 nan 0.000 0.512 55 P HA 0.271 nan 4.420 nan 0.000 0.211 55 P C -1.282 175.786 177.300 -0.387 0.000 1.856 55 P CA -0.123 62.773 63.100 -0.339 0.000 0.962 55 P CB -0.429 31.079 31.700 -0.321 0.000 1.785 56 Y N 0.091 120.406 120.300 0.025 0.000 2.562 56 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 56 Y C 0.614 176.545 175.900 0.053 0.000 1.025 56 Y CA -1.148 56.986 58.100 0.056 0.000 1.082 56 Y CB 1.710 40.216 38.460 0.076 0.000 1.264 56 Y HN -0.012 nan 8.280 nan 0.000 0.478 57 N N -0.363 118.502 118.700 0.275 0.000 2.555 57 N HA 0.428 5.168 4.740 0.000 0.000 0.265 57 N C -1.966 173.648 175.510 0.173 0.000 1.135 57 N CA -0.381 52.778 53.050 0.182 0.000 0.925 57 N CB 2.131 40.694 38.487 0.126 0.000 1.662 57 N HN 0.606 nan 8.380 nan 0.000 0.489 58 T N 3.340 117.988 114.554 0.157 0.000 2.937 58 T HA 0.476 4.826 4.350 0.000 0.000 0.297 58 T C -2.780 171.958 174.700 0.064 0.000 0.991 58 T CA -0.839 61.316 62.100 0.093 0.000 0.990 58 T CB 2.234 71.111 68.868 0.016 0.000 0.991 58 T HN 0.323 nan 8.240 nan 0.000 0.440 59 P HA 0.241 nan 4.420 nan 0.000 0.268 59 P C -0.387 176.874 177.300 -0.065 0.000 1.205 59 P CA -0.280 62.830 63.100 0.015 0.000 0.771 59 P CB 0.639 32.450 31.700 0.185 0.000 0.858 60 V N 0.279 120.018 119.914 -0.291 0.000 2.919 60 V HA 0.798 4.919 4.120 0.000 0.000 0.316 60 V C -0.746 174.953 176.094 -0.659 0.000 1.077 60 V CA -0.789 61.373 62.300 -0.231 0.000 0.977 60 V CB 1.565 33.371 31.823 -0.029 0.000 1.039 60 V HN 0.357 nan 8.190 nan 0.000 0.441 61 F N 0.019 119.957 119.950 -0.020 0.000 2.711 61 F HA 0.884 5.411 4.527 0.000 0.000 0.313 61 F C 0.096 175.872 175.800 -0.040 0.000 1.141 61 F CA -0.345 57.609 58.000 -0.076 0.000 0.941 61 F CB 2.035 40.917 39.000 -0.196 0.000 1.349 61 F HN 0.882 nan 8.300 nan 0.000 0.464 62 A N 2.077 125.006 122.820 0.183 0.000 2.330 62 A HA 0.911 5.231 4.320 0.000 0.000 0.313 62 A C -1.085 176.665 177.584 0.277 0.000 1.124 62 A CA -0.557 51.620 52.037 0.233 0.000 0.774 62 A CB 0.771 19.873 19.000 0.170 0.000 1.198 62 A HN 0.791 nan 8.150 nan 0.000 0.465 63 I N -1.492 119.211 120.570 0.222 0.000 2.894 63 I HA 0.573 4.744 4.170 0.000 0.000 0.302 63 I C -0.922 175.151 176.117 -0.074 0.000 1.188 63 I CA -1.059 60.264 61.300 0.039 0.000 1.014 63 I CB 2.419 40.428 38.000 0.015 0.000 1.242 63 I HN 0.418 nan 8.210 nan 0.000 0.430 64 K N 3.740 123.990 120.400 -0.250 0.000 2.266 64 K HA 0.265 4.585 4.320 0.000 0.000 0.274 64 K C 0.643 177.112 176.600 -0.219 0.000 1.090 64 K CA -0.769 55.330 56.287 -0.313 0.000 0.925 64 K CB 1.187 33.409 32.500 -0.463 0.000 1.225 64 K HN 0.448 nan 8.250 nan 0.000 0.458 65 K N 1.718 122.015 120.400 -0.171 0.000 2.242 65 K HA -0.142 4.178 4.320 0.000 0.000 0.206 65 K C 0.201 176.688 176.600 -0.189 0.000 1.045 65 K CA 1.666 57.849 56.287 -0.172 0.000 0.930 65 K CB 0.244 32.660 32.500 -0.140 0.000 0.726 65 K HN 0.386 nan 8.250 nan 0.000 0.462 66 K N 0.695 120.989 120.400 -0.177 0.000 2.508 66 K HA 0.086 4.406 4.320 0.000 0.000 0.260 66 K C -1.208 175.297 176.600 -0.158 0.000 0.949 66 K CA -0.847 55.344 56.287 -0.161 0.000 0.834 66 K CB 1.354 33.776 32.500 -0.129 0.000 1.365 66 K HN -0.094 nan 8.250 nan 0.000 0.437 67 D N 0.898 121.219 120.400 -0.131 0.000 2.531 67 D HA -0.070 4.570 4.640 0.000 0.000 0.239 67 D C 0.462 176.694 176.300 -0.113 0.000 1.144 67 D CA 1.464 55.395 54.000 -0.115 0.000 0.869 67 D CB 0.429 41.183 40.800 -0.076 0.000 1.160 67 D HN 0.569 nan 8.370 nan 0.000 0.484 68 S N 1.615 117.234 115.700 -0.135 0.000 3.382 68 S HA -0.207 4.263 4.470 0.000 0.000 0.293 68 S C 0.468 174.989 174.600 -0.132 0.000 1.262 68 S CA 1.608 59.736 58.200 -0.122 0.000 0.969 68 S CB -1.975 61.181 63.200 -0.074 0.000 1.136 68 S HN 0.895 nan 8.310 nan 0.000 0.635 69 T N -1.655 112.797 114.554 -0.170 0.000 2.893 69 T HA 0.816 5.166 4.350 0.000 0.000 0.281 69 T C 0.596 175.164 174.700 -0.221 0.000 1.027 69 T CA 0.118 62.126 62.100 -0.154 0.000 0.953 69 T CB 0.787 69.576 68.868 -0.131 0.000 1.434 69 T HN 0.800 nan 8.240 nan 0.000 0.597 70 K N -0.973 119.335 120.400 -0.153 0.000 2.273 70 K HA 0.464 4.784 4.320 0.000 0.000 0.240 70 K C -0.336 176.136 176.600 -0.214 0.000 1.056 70 K CA -0.593 55.618 56.287 -0.125 0.000 0.910 70 K CB -0.457 32.055 32.500 0.020 0.000 1.196 70 K HN 0.707 nan 8.250 nan 0.000 0.509 71 W N 0.263 121.545 121.300 -0.030 0.000 2.303 71 W HA 0.568 5.228 4.660 0.000 0.000 0.334 71 W C 0.816 177.319 176.519 -0.026 0.000 1.197 71 W CA -0.249 57.077 57.345 -0.032 0.000 1.262 71 W CB 1.018 30.461 29.460 -0.028 0.000 1.153 71 W HN 0.367 nan 8.180 nan 0.000 0.596 72 R N 2.062 122.683 120.500 0.201 0.000 2.575 72 R HA 0.245 4.585 4.340 0.000 0.000 0.293 72 R C -0.402 175.977 176.300 0.132 0.000 0.983 72 R CA -1.246 54.923 56.100 0.116 0.000 0.887 72 R CB 2.195 32.510 30.300 0.025 0.000 1.184 72 R HN 0.538 nan 8.270 nan 0.000 0.445 73 K N 2.539 123.004 120.400 0.110 0.000 2.258 73 K HA 0.307 4.627 4.320 0.000 0.000 0.264 73 K C -0.795 175.857 176.600 0.086 0.000 1.007 73 K CA -0.243 56.097 56.287 0.089 0.000 0.941 73 K CB 0.659 33.192 32.500 0.054 0.000 0.966 73 K HN 0.504 nan 8.250 nan 0.000 0.480 74 L N 3.801 125.082 121.223 0.096 0.000 2.620 74 L HA 0.280 4.620 4.340 0.000 0.000 0.261 74 L C -1.631 175.315 176.870 0.127 0.000 0.978 74 L CA -0.765 54.149 54.840 0.124 0.000 0.897 74 L CB 1.559 43.723 42.059 0.175 0.000 1.207 74 L HN 0.346 nan 8.230 nan 0.000 0.425 75 V N 2.374 122.270 119.914 -0.031 0.000 2.607 75 V HA 0.221 4.341 4.120 0.000 0.000 0.289 75 V C 0.017 176.009 176.094 -0.170 0.000 1.053 75 V CA -0.259 61.890 62.300 -0.251 0.000 0.996 75 V CB 1.602 32.947 31.823 -0.797 0.000 0.995 75 V HN 0.746 nan 8.190 nan 0.000 0.476 76 D N 2.525 122.874 120.400 -0.086 0.000 2.563 76 D HA 0.262 4.902 4.640 0.000 0.000 0.222 76 D C 0.201 176.489 176.300 -0.021 0.000 1.145 76 D CA -0.193 53.844 54.000 0.062 0.000 1.001 76 D CB -0.091 40.868 40.800 0.265 0.000 1.049 76 D HN 0.372 nan 8.370 nan 0.000 0.515 77 F N 1.493 121.525 119.950 0.137 0.000 2.725 77 F HA 0.241 4.768 4.527 0.000 0.000 0.303 77 F C 1.993 177.861 175.800 0.114 0.000 1.167 77 F CA -0.114 57.960 58.000 0.122 0.000 1.403 77 F CB -0.149 38.943 39.000 0.154 0.000 1.077 77 F HN 0.263 nan 8.300 nan 0.000 0.537 78 R N 0.143 120.766 120.500 0.205 0.000 2.094 78 R HA -0.239 4.101 4.340 0.000 0.000 0.239 78 R C 2.081 178.452 176.300 0.118 0.000 1.137 78 R CA 1.985 58.151 56.100 0.111 0.000 0.943 78 R CB -0.283 30.004 30.300 -0.021 0.000 0.850 78 R HN 0.215 nan 8.270 nan 0.000 0.433 79 E N 0.871 121.145 120.200 0.122 0.000 2.007 79 E HA -0.186 4.164 4.350 0.000 0.000 0.194 79 E C 1.817 178.492 176.600 0.124 0.000 0.999 79 E CA 1.036 57.500 56.400 0.106 0.000 0.811 79 E CB -0.353 29.409 29.700 0.103 0.000 0.762 79 E HN 0.118 nan 8.360 nan 0.000 0.450 80 L N 1.227 122.551 121.223 0.168 0.000 2.043 80 L HA -0.210 4.131 4.340 0.000 0.000 0.212 80 L C 1.689 178.671 176.870 0.187 0.000 1.075 80 L CA 1.947 56.865 54.840 0.130 0.000 0.752 80 L CB -0.954 41.185 42.059 0.134 0.000 0.891 80 L HN 0.164 nan 8.230 nan 0.000 0.432 81 N N 0.002 118.860 118.700 0.263 0.000 2.104 81 N HA -0.190 4.550 4.740 0.000 0.000 0.190 81 N C 1.805 177.426 175.510 0.185 0.000 1.024 81 N CA 1.387 54.602 53.050 0.275 0.000 0.853 81 N CB -0.177 38.446 38.487 0.228 0.000 1.008 81 N HN 0.455 nan 8.380 nan 0.000 0.424 82 K N 0.571 121.054 120.400 0.139 0.000 2.063 82 K HA -0.090 4.230 4.320 0.000 0.000 0.208 82 K C 2.064 178.725 176.600 0.100 0.000 1.048 82 K CA 1.221 57.568 56.287 0.099 0.000 0.928 82 K CB 0.019 32.559 32.500 0.068 0.000 0.713 82 K HN 0.248 nan 8.250 nan 0.000 0.442 83 R N -0.236 120.321 120.500 0.095 0.000 2.052 83 R HA -0.037 4.303 4.340 0.000 0.000 0.224 83 R C 2.655 179.045 176.300 0.150 0.000 1.149 83 R CA 1.749 57.896 56.100 0.079 0.000 0.962 83 R CB -0.749 29.560 30.300 0.016 0.000 0.856 83 R HN 0.284 nan 8.270 nan 0.000 0.433 84 T N -0.834 113.823 114.554 0.172 0.000 2.809 84 T HA -0.114 4.236 4.350 0.000 0.000 0.260 84 T C 1.989 176.834 174.700 0.243 0.000 1.039 84 T CA 0.680 62.911 62.100 0.218 0.000 1.141 84 T CB -0.105 68.937 68.868 0.290 0.000 0.869 84 T HN 0.025 nan 8.240 nan 0.000 0.437 85 Q N 0.740 120.686 119.800 0.243 0.000 2.311 85 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 85 Q C 1.660 177.781 176.000 0.203 0.000 0.954 85 Q CA 1.016 56.911 55.803 0.153 0.000 0.885 85 Q CB -0.364 28.415 28.738 0.068 0.000 0.963 85 Q HN 0.465 nan 8.270 nan 0.000 0.471 86 D N -0.409 120.117 120.400 0.211 0.000 2.269 86 D HA -0.100 4.540 4.640 0.000 0.000 0.208 86 D C 1.304 177.778 176.300 0.289 0.000 0.963 86 D CA 0.327 54.443 54.000 0.193 0.000 0.864 86 D CB 0.017 40.898 40.800 0.135 0.000 0.936 86 D HN 0.172 nan 8.370 nan 0.000 0.505 87 F N -0.810 119.238 119.950 0.162 0.000 2.262 87 F HA 0.044 4.571 4.527 0.000 0.000 0.292 87 F C 1.421 177.357 175.800 0.226 0.000 1.081 87 F CA 0.414 58.525 58.000 0.185 0.000 1.355 87 F CB -0.796 38.343 39.000 0.231 0.000 1.069 87 F HN -0.038 nan 8.300 nan 0.000 0.506 88 W N 1.683 123.001 121.300 0.029 0.000 2.678 88 W HA -0.012 4.649 4.660 0.000 0.000 0.256 88 W C 2.293 178.761 176.519 -0.086 0.000 1.280 88 W CA 1.288 58.546 57.345 -0.144 0.000 1.345 88 W CB -0.746 28.613 29.460 -0.169 0.000 1.118 88 W HN 0.312 nan 8.180 nan 0.000 0.629 89 E N -0.687 119.618 120.200 0.176 0.000 2.418 89 E HA -0.119 4.231 4.350 0.000 0.000 0.197 89 E C 1.633 178.270 176.600 0.062 0.000 1.026 89 E CA 1.070 57.533 56.400 0.105 0.000 0.862 89 E CB -0.493 29.277 29.700 0.117 0.000 0.799 89 E HN 0.088 nan 8.360 nan 0.000 0.518 90 V N -0.247 119.700 119.914 0.056 0.000 3.660 90 V HA 0.060 4.181 4.120 0.000 0.000 0.276 90 V C 1.544 177.609 176.094 -0.049 0.000 1.317 90 V CA 0.621 62.938 62.300 0.028 0.000 1.097 90 V CB 0.669 32.541 31.823 0.082 0.000 0.863 90 V HN 0.329 nan 8.190 nan 0.000 0.438 91 Q N -0.609 119.108 119.800 -0.138 0.000 2.548 91 Q HA 0.262 4.602 4.340 0.000 0.000 0.230 91 Q C 1.482 177.328 176.000 -0.256 0.000 0.899 91 Q CA 0.806 56.450 55.803 -0.265 0.000 0.936 91 Q CB 0.665 29.087 28.738 -0.528 0.000 1.114 91 Q HN 0.584 nan 8.270 nan 0.000 0.606 92 L N 0.626 121.707 121.223 -0.236 0.000 2.906 92 L HA 0.375 4.715 4.340 0.000 0.000 0.255 92 L C 0.760 177.598 176.870 -0.052 0.000 1.166 92 L CA -0.174 54.568 54.840 -0.163 0.000 0.977 92 L CB 0.665 42.609 42.059 -0.191 0.000 1.313 92 L HN 0.059 nan 8.230 nan 0.000 0.549 93 G N 2.155 110.942 108.800 -0.021 0.000 2.101 93 G HA2 0.041 4.001 3.960 0.000 0.000 0.262 93 G HA3 0.041 4.001 3.960 0.000 0.000 0.262 93 G C 0.243 175.181 174.900 0.064 0.000 1.041 93 G CA -0.173 44.951 45.100 0.040 0.000 1.002 93 G HN 0.234 nan 8.290 nan 0.000 0.403 94 I N 4.813 125.446 120.570 0.104 0.000 2.494 94 I HA 0.065 4.235 4.170 0.000 0.000 0.289 94 I C -1.576 174.679 176.117 0.229 0.000 1.106 94 I CA -1.433 59.956 61.300 0.150 0.000 1.369 94 I CB 0.373 38.473 38.000 0.166 0.000 1.410 94 I HN 0.278 nan 8.210 nan 0.000 0.523 95 P HA -0.052 nan 4.420 nan 0.000 0.267 95 P C -0.435 176.967 177.300 0.169 0.000 1.200 95 P CA 0.135 63.318 63.100 0.138 0.000 0.772 95 P CB 0.310 32.051 31.700 0.068 0.000 0.855 96 H N 4.418 123.459 119.070 -0.049 0.000 2.519 96 H HA 0.266 4.823 4.556 0.000 0.000 0.316 96 H C -2.191 172.946 175.328 -0.318 0.000 1.065 96 H CA -2.062 53.758 56.048 -0.379 0.000 1.264 96 H CB 0.971 30.492 29.762 -0.401 0.000 1.413 96 H HN 0.266 nan 8.280 nan 0.000 0.465 97 P HA 0.175 nan 4.420 nan 0.000 0.286 97 P C 0.290 177.154 177.300 -0.726 0.000 1.321 97 P CA -0.374 62.367 63.100 -0.598 0.000 0.790 97 P CB 1.195 32.675 31.700 -0.366 0.000 0.897 98 A N 3.744 126.335 122.820 -0.382 0.000 2.121 98 A HA 0.014 4.334 4.320 0.000 0.000 0.218 98 A C 2.125 179.600 177.584 -0.183 0.000 1.154 98 A CA 1.457 53.367 52.037 -0.212 0.000 0.679 98 A CB -1.124 17.826 19.000 -0.082 0.000 0.795 98 A HN 0.591 nan 8.150 nan 0.000 0.458 99 G N -0.414 108.276 108.800 -0.183 0.000 2.509 99 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 99 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 99 G C 1.325 176.144 174.900 -0.135 0.000 1.124 99 G CA 0.989 46.010 45.100 -0.131 0.000 0.776 99 G HN 0.457 nan 8.290 nan 0.000 0.547 100 L N 1.465 122.578 121.223 -0.184 0.000 2.056 100 L HA 0.019 4.360 4.340 0.000 0.000 0.207 100 L C 2.893 179.677 176.870 -0.144 0.000 1.078 100 L CA 2.433 57.187 54.840 -0.144 0.000 0.749 100 L CB -0.427 41.529 42.059 -0.171 0.000 0.901 100 L HN 0.430 nan 8.230 nan 0.000 0.433 101 K N -1.194 119.114 120.400 -0.154 0.000 2.217 101 K HA -0.132 4.188 4.320 0.000 0.000 0.202 101 K C 1.950 178.442 176.600 -0.179 0.000 1.051 101 K CA 1.117 57.298 56.287 -0.176 0.000 0.952 101 K CB -0.324 32.084 32.500 -0.154 0.000 0.736 101 K HN 0.257 nan 8.250 nan 0.000 0.453 102 K N 1.219 121.536 120.400 -0.138 0.000 2.155 102 K HA 0.011 4.331 4.320 0.000 0.000 0.203 102 K C 0.637 177.168 176.600 -0.115 0.000 1.052 102 K CA 0.737 56.956 56.287 -0.113 0.000 0.948 102 K CB 0.075 32.523 32.500 -0.086 0.000 0.728 102 K HN 0.148 nan 8.250 nan 0.000 0.448 103 K N 0.856 121.185 120.400 -0.119 0.000 2.156 103 K HA 0.003 4.323 4.320 0.000 0.000 0.242 103 K C 1.134 177.649 176.600 -0.142 0.000 1.033 103 K CA 0.052 56.276 56.287 -0.104 0.000 0.878 103 K CB 0.548 33.002 32.500 -0.077 0.000 1.057 103 K HN -0.101 nan 8.250 nan 0.000 0.505 104 K N 0.530 120.858 120.400 -0.119 0.000 2.025 104 K HA -0.038 4.282 4.320 0.000 0.000 0.211 104 K C 0.629 177.089 176.600 -0.233 0.000 1.029 104 K CA 0.859 57.064 56.287 -0.137 0.000 0.948 104 K CB -0.060 32.395 32.500 -0.075 0.000 0.768 104 K HN 0.678 nan 8.250 nan 0.000 0.446 105 S N 0.032 115.569 115.700 -0.272 0.000 2.654 105 S HA 0.538 5.008 4.470 0.000 0.000 0.283 105 S C -0.482 173.928 174.600 -0.317 0.000 1.180 105 S CA -0.934 56.964 58.200 -0.503 0.000 1.021 105 S CB 2.179 64.915 63.200 -0.774 0.000 1.018 105 S HN 0.021 nan 8.310 nan 0.000 0.532 106 V N 1.564 121.282 119.914 -0.326 0.000 2.711 106 V HA 0.468 4.588 4.120 0.000 0.000 0.304 106 V C -0.568 175.493 176.094 -0.055 0.000 1.097 106 V CA -0.498 61.758 62.300 -0.073 0.000 0.906 106 V CB 2.264 34.066 31.823 -0.035 0.000 1.015 106 V HN 1.107 nan 8.190 nan 0.000 0.427 107 T N 4.023 118.627 114.554 0.083 0.000 2.859 107 T HA 0.576 4.926 4.350 0.000 0.000 0.281 107 T C -0.386 174.306 174.700 -0.012 0.000 1.005 107 T CA -0.438 61.680 62.100 0.030 0.000 1.025 107 T CB 1.772 70.718 68.868 0.130 0.000 0.977 107 T HN 0.359 nan 8.240 nan 0.000 0.458 108 V N 4.787 124.660 119.914 -0.068 0.000 2.294 108 V HA 0.339 4.459 4.120 0.000 0.000 0.272 108 V C -0.322 175.712 176.094 -0.101 0.000 1.027 108 V CA -0.754 61.446 62.300 -0.166 0.000 0.823 108 V CB 0.120 31.885 31.823 -0.096 0.000 1.030 108 V HN 0.665 nan 8.190 nan 0.000 0.457 109 L N 3.707 124.842 121.223 -0.146 0.000 2.290 109 L HA 0.414 4.754 4.340 0.000 0.000 0.284 109 L C 0.359 177.139 176.870 -0.150 0.000 1.078 109 L CA -0.126 54.645 54.840 -0.116 0.000 0.815 109 L CB 0.788 42.786 42.059 -0.101 0.000 1.162 109 L HN 0.584 nan 8.230 nan 0.000 0.435 110 D N 2.402 122.716 120.400 -0.143 0.000 2.338 110 D HA 0.105 4.746 4.640 0.000 0.000 0.255 110 D C 0.130 176.305 176.300 -0.208 0.000 1.237 110 D CA -0.008 53.884 54.000 -0.181 0.000 0.883 110 D CB 1.150 41.843 40.800 -0.178 0.000 1.087 110 D HN 0.247 nan 8.370 nan 0.000 0.485 111 V N 4.441 124.198 119.914 -0.262 0.000 3.085 111 V HA 0.310 4.430 4.120 0.000 0.000 0.345 111 V C 1.658 177.400 176.094 -0.586 0.000 1.397 111 V CA 0.475 62.591 62.300 -0.306 0.000 1.165 111 V CB 0.263 31.974 31.823 -0.186 0.000 1.153 111 V HN 0.814 nan 8.190 nan 0.000 0.495 112 G N 0.150 108.571 108.800 -0.632 0.000 2.440 112 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 112 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 112 G C 1.180 175.522 174.900 -0.930 0.000 1.154 112 G CA 1.439 45.986 45.100 -0.922 0.000 0.767 112 G HN 0.606 nan 8.290 nan 0.000 0.552 113 D N 1.229 121.260 120.400 -0.616 0.000 2.157 113 D HA -0.090 4.551 4.640 0.000 0.000 0.191 113 D C 2.722 178.818 176.300 -0.340 0.000 1.004 113 D CA 2.864 56.595 54.000 -0.448 0.000 0.854 113 D CB -0.771 39.912 40.800 -0.194 0.000 0.936 113 D HN 0.618 nan 8.370 nan 0.000 0.446 114 A N 0.026 122.606 122.820 -0.399 0.000 1.870 114 A HA -0.151 4.169 4.320 0.000 0.000 0.219 114 A C 2.204 179.626 177.584 -0.270 0.000 1.224 114 A CA 2.341 54.121 52.037 -0.428 0.000 0.650 114 A CB -1.252 17.182 19.000 -0.944 0.000 0.836 114 A HN 0.663 nan 8.150 nan 0.000 0.454 115 Y N -1.270 118.670 120.300 -0.599 0.000 2.348 115 Y HA -0.191 4.359 4.550 0.000 0.000 0.285 115 Y C 1.862 177.849 175.900 0.146 0.000 1.173 115 Y CA 0.063 58.035 58.100 -0.213 0.000 1.263 115 Y CB -1.396 36.963 38.460 -0.169 0.000 0.974 115 Y HN 0.324 nan 8.280 nan 0.000 0.547 116 F N 0.344 120.368 119.950 0.122 0.000 2.773 116 F HA -0.072 4.455 4.527 0.000 0.000 0.299 116 F C 2.104 177.977 175.800 0.122 0.000 1.204 116 F CA 0.285 58.357 58.000 0.119 0.000 1.454 116 F CB -0.900 38.135 39.000 0.058 0.000 1.117 116 F HN 0.169 nan 8.300 nan 0.000 0.590 117 S N -1.735 114.165 115.700 0.334 0.000 2.655 117 S HA 0.092 4.562 4.470 0.000 0.000 0.231 117 S C 0.606 175.351 174.600 0.242 0.000 1.044 117 S CA -0.054 58.299 58.200 0.255 0.000 0.910 117 S CB -0.606 62.751 63.200 0.262 0.000 0.833 117 S HN -0.158 nan 8.310 nan 0.000 0.581 118 V N 4.709 124.800 119.914 0.294 0.000 2.475 118 V HA 0.255 4.375 4.120 0.000 0.000 0.292 118 V C -2.483 173.742 176.094 0.218 0.000 1.003 118 V CA -1.108 61.339 62.300 0.246 0.000 1.120 118 V CB -0.635 31.354 31.823 0.277 0.000 0.937 118 V HN 0.333 nan 8.190 nan 0.000 0.476 119 P HA 0.289 nan 4.420 nan 0.000 0.275 119 P C -0.467 176.935 177.300 0.170 0.000 1.228 119 P CA -0.449 62.745 63.100 0.157 0.000 0.786 119 P CB 0.793 32.563 31.700 0.116 0.000 0.927 120 L N 1.436 122.766 121.223 0.178 0.000 2.375 120 L HA 0.457 4.797 4.340 0.000 0.000 0.268 120 L C 0.305 177.270 176.870 0.158 0.000 1.058 120 L CA -0.090 54.866 54.840 0.193 0.000 0.803 120 L CB 0.124 42.317 42.059 0.222 0.000 1.212 120 L HN 0.507 nan 8.230 nan 0.000 0.451 121 D N 1.382 121.881 120.400 0.165 0.000 2.570 121 D HA 0.029 4.669 4.640 0.000 0.000 0.243 121 D C 1.051 177.426 176.300 0.126 0.000 1.171 121 D CA 0.566 54.651 54.000 0.142 0.000 0.879 121 D CB -0.213 40.677 40.800 0.149 0.000 1.143 121 D HN 0.804 nan 8.370 nan 0.000 0.511 122 E N 0.235 120.489 120.200 0.091 0.000 2.393 122 E HA -0.219 4.131 4.350 0.000 0.000 0.201 122 E C 0.590 177.217 176.600 0.045 0.000 1.025 122 E CA 1.307 57.745 56.400 0.062 0.000 0.856 122 E CB 0.257 29.987 29.700 0.050 0.000 0.771 122 E HN 0.658 nan 8.360 nan 0.000 0.526 123 D N -0.458 119.985 120.400 0.071 0.000 2.338 123 D HA -0.008 4.632 4.640 0.000 0.000 0.208 123 D C 1.007 177.328 176.300 0.035 0.000 0.997 123 D CA 0.260 54.292 54.000 0.053 0.000 0.880 123 D CB 0.032 40.886 40.800 0.089 0.000 0.980 123 D HN 0.192 nan 8.370 nan 0.000 0.509 124 F N 2.395 122.289 119.950 -0.094 0.000 2.615 124 F HA 0.102 4.629 4.527 0.000 0.000 0.297 124 F C 2.073 177.726 175.800 -0.245 0.000 1.124 124 F CA 0.461 58.362 58.000 -0.165 0.000 1.451 124 F CB 0.013 38.924 39.000 -0.148 0.000 1.103 124 F HN -0.245 nan 8.300 nan 0.000 0.569 125 R N 0.517 120.917 120.500 -0.166 0.000 2.154 125 R HA -0.224 4.116 4.340 0.000 0.000 0.248 125 R C 2.058 178.186 176.300 -0.287 0.000 1.155 125 R CA 1.823 57.817 56.100 -0.176 0.000 0.979 125 R CB -0.415 29.861 30.300 -0.040 0.000 0.869 125 R HN 0.308 nan 8.270 nan 0.000 0.452 126 K N -0.202 119.960 120.400 -0.396 0.000 2.044 126 K HA -0.196 4.124 4.320 0.000 0.000 0.210 126 K C 1.919 178.251 176.600 -0.445 0.000 1.049 126 K CA 1.741 57.806 56.287 -0.370 0.000 0.927 126 K CB -0.286 31.930 32.500 -0.473 0.000 0.713 126 K HN 0.199 nan 8.250 nan 0.000 0.443 127 Y N 1.150 121.136 120.300 -0.524 0.000 2.293 127 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 127 Y C 2.614 178.241 175.900 -0.454 0.000 1.137 127 Y CA 1.254 58.921 58.100 -0.722 0.000 1.202 127 Y CB -1.312 36.549 38.460 -0.998 0.000 0.990 127 Y HN 0.203 nan 8.280 nan 0.000 0.537 128 T N -1.443 112.905 114.554 -0.343 0.000 3.155 128 T HA 0.173 4.523 4.350 0.000 0.000 0.264 128 T C 1.015 175.889 174.700 0.291 0.000 1.160 128 T CA 0.226 62.311 62.100 -0.025 0.000 1.075 128 T CB -0.995 67.837 68.868 -0.061 0.000 0.921 128 T HN 0.295 nan 8.240 nan 0.000 0.533 129 A N 1.903 124.837 122.820 0.191 0.000 2.598 129 A HA 0.393 4.713 4.320 0.000 0.000 0.239 129 A C 0.028 177.815 177.584 0.339 0.000 1.032 129 A CA -0.067 52.113 52.037 0.239 0.000 0.760 129 A CB -0.918 18.210 19.000 0.214 0.000 0.946 129 A HN 0.902 nan 8.150 nan 0.000 0.512 130 F N 0.434 120.487 119.950 0.173 0.000 2.585 130 F HA 0.626 5.153 4.527 0.000 0.000 0.319 130 F C -0.375 175.497 175.800 0.120 0.000 1.165 130 F CA -0.718 57.357 58.000 0.125 0.000 0.949 130 F CB 1.059 40.139 39.000 0.134 0.000 1.218 130 F HN 0.289 nan 8.300 nan 0.000 0.453 131 T N 6.111 120.704 114.554 0.066 0.000 2.749 131 T HA 0.415 4.765 4.350 0.000 0.000 0.287 131 T C -0.216 174.492 174.700 0.014 0.000 0.970 131 T CA -0.288 61.783 62.100 -0.048 0.000 0.980 131 T CB 1.217 70.061 68.868 -0.039 0.000 0.924 131 T HN 0.788 nan 8.240 nan 0.000 0.456 132 I N 6.733 127.296 120.570 -0.012 0.000 2.396 132 I HA 0.295 4.465 4.170 0.000 0.000 0.289 132 I C -2.053 174.031 176.117 -0.055 0.000 1.056 132 I CA -2.261 59.047 61.300 0.013 0.000 1.365 132 I CB 1.043 39.078 38.000 0.058 0.000 1.407 132 I HN 0.366 nan 8.210 nan 0.000 0.509 133 P HA 0.190 nan 4.420 nan 0.000 0.276 133 P C -1.388 175.859 177.300 -0.088 0.000 1.244 133 P CA -0.393 62.658 63.100 -0.082 0.000 0.801 133 P CB 1.291 32.937 31.700 -0.090 0.000 1.006 134 S N 0.952 116.599 115.700 -0.089 0.000 2.542 134 S HA 0.547 5.017 4.470 0.000 0.000 0.293 134 S C 0.063 174.611 174.600 -0.087 0.000 1.089 134 S CA -0.913 57.234 58.200 -0.088 0.000 0.961 134 S CB 0.490 63.639 63.200 -0.085 0.000 1.062 134 S HN 0.253 nan 8.310 nan 0.000 0.483 135 I N 2.728 123.247 120.570 -0.084 0.000 2.872 135 I HA 0.071 4.241 4.170 0.000 0.000 0.291 135 I C 1.285 177.356 176.117 -0.076 0.000 1.216 135 I CA 0.308 61.559 61.300 -0.082 0.000 1.424 135 I CB -0.174 37.781 38.000 -0.075 0.000 1.351 135 I HN 0.916 nan 8.210 nan 0.000 0.592 136 N N 3.685 122.339 118.700 -0.077 0.000 2.732 136 N HA -0.275 4.466 4.740 0.000 0.000 0.250 136 N C 0.238 175.707 175.510 -0.069 0.000 1.097 136 N CA 1.248 54.257 53.050 -0.069 0.000 0.812 136 N CB -0.918 37.533 38.487 -0.059 0.000 1.148 136 N HN 0.815 nan 8.380 nan 0.000 0.572 137 N N -1.193 117.462 118.700 -0.075 0.000 2.713 137 N HA -0.229 4.511 4.740 0.000 0.000 0.251 137 N C 0.642 176.113 175.510 -0.065 0.000 1.117 137 N CA 1.436 54.442 53.050 -0.072 0.000 0.770 137 N CB -1.062 37.383 38.487 -0.070 0.000 1.137 137 N HN 0.684 nan 8.380 nan 0.000 0.566 138 E N -0.203 119.959 120.200 -0.064 0.000 2.048 138 E HA -0.127 4.223 4.350 0.000 0.000 0.202 138 E C 0.352 176.915 176.600 -0.063 0.000 1.021 138 E CA 1.441 57.806 56.400 -0.059 0.000 0.825 138 E CB -0.060 29.605 29.700 -0.058 0.000 0.756 138 E HN 0.320 nan 8.360 nan 0.000 0.454 139 T N 1.490 116.002 114.554 -0.070 0.000 2.859 139 T HA 0.180 4.530 4.350 0.000 0.000 0.281 139 T C -2.107 172.545 174.700 -0.080 0.000 1.005 139 T CA -1.477 60.578 62.100 -0.076 0.000 1.025 139 T CB 1.745 70.563 68.868 -0.083 0.000 0.977 139 T HN -0.008 nan 8.240 nan 0.000 0.458 140 P HA 0.164 nan 4.420 nan 0.000 0.252 140 P C 0.551 177.794 177.300 -0.094 0.000 1.265 140 P CA 0.301 63.352 63.100 -0.081 0.000 0.775 140 P CB -0.473 31.180 31.700 -0.078 0.000 1.128 141 G N 0.931 109.668 108.800 -0.105 0.000 2.785 141 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 141 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 141 G C -0.475 174.325 174.900 -0.166 0.000 1.155 141 G CA -0.920 44.108 45.100 -0.120 0.000 0.760 141 G HN 0.150 nan 8.290 nan 0.000 0.624 142 I N 2.693 123.141 120.570 -0.203 0.000 2.278 142 I HA 0.148 4.318 4.170 0.000 0.000 0.300 142 I C 1.509 177.354 176.117 -0.452 0.000 1.174 142 I CA -0.290 60.812 61.300 -0.331 0.000 1.347 142 I CB -0.180 37.604 38.000 -0.360 0.000 1.473 142 I HN 0.319 nan 8.210 nan 0.000 0.595 143 R N 4.008 124.282 120.500 -0.377 0.000 2.679 143 R HA 0.255 4.595 4.340 0.000 0.000 0.268 143 R C -1.187 174.803 176.300 -0.517 0.000 1.044 143 R CA 0.344 56.230 56.100 -0.357 0.000 1.105 143 R CB 0.492 30.658 30.300 -0.223 0.000 0.989 143 R HN 0.347 nan 8.270 nan 0.000 0.447 144 Y N 0.203 120.159 120.300 -0.573 0.000 2.504 144 Y HA 0.206 4.756 4.550 0.000 0.000 0.344 144 Y C -0.165 175.491 175.900 -0.406 0.000 1.023 144 Y CA -0.723 56.963 58.100 -0.689 0.000 1.020 144 Y CB 2.114 39.676 38.460 -1.497 0.000 1.282 144 Y HN 0.497 nan 8.280 nan 0.000 0.454 145 Q N 1.604 121.459 119.800 0.092 0.000 2.301 145 Q HA 0.468 4.808 4.340 0.000 0.000 0.267 145 Q C -1.720 174.415 176.000 0.225 0.000 1.035 145 Q CA -0.830 55.072 55.803 0.165 0.000 0.856 145 Q CB 1.700 30.483 28.738 0.075 0.000 1.337 145 Q HN 0.735 nan 8.270 nan 0.000 0.450 146 Y N 1.574 121.980 120.300 0.176 0.000 2.352 146 Y HA 0.233 4.783 4.550 0.000 0.000 0.326 146 Y C 0.445 176.387 175.900 0.070 0.000 1.166 146 Y CA 0.333 58.523 58.100 0.150 0.000 1.182 146 Y CB 1.503 40.067 38.460 0.173 0.000 1.216 146 Y HN 0.801 nan 8.280 nan 0.000 0.474 147 N N 0.265 119.065 118.700 0.167 0.000 2.607 147 N HA 0.074 4.814 4.740 0.000 0.000 0.207 147 N C -0.173 175.449 175.510 0.187 0.000 1.040 147 N CA 0.214 53.339 53.050 0.124 0.000 0.947 147 N CB 0.294 38.805 38.487 0.040 0.000 1.293 147 N HN 0.359 nan 8.380 nan 0.000 0.446 148 V N 0.353 120.396 119.914 0.215 0.000 3.641 148 V HA 0.287 4.407 4.120 0.000 0.000 0.286 148 V C 0.336 176.663 176.094 0.390 0.000 1.027 148 V CA -0.781 61.684 62.300 0.277 0.000 1.032 148 V CB 0.209 32.187 31.823 0.259 0.000 1.238 148 V HN 0.063 nan 8.190 nan 0.000 0.439 149 L N 3.282 124.742 121.223 0.395 0.000 2.407 149 L HA 0.334 4.675 4.340 0.000 0.000 0.282 149 L C -1.981 175.140 176.870 0.419 0.000 1.110 149 L CA -1.434 53.634 54.840 0.381 0.000 0.863 149 L CB 0.454 42.697 42.059 0.308 0.000 1.207 149 L HN 0.572 nan 8.230 nan 0.000 0.454 150 P HA -0.041 nan 4.420 nan 0.000 0.268 150 P C -0.522 176.901 177.300 0.206 0.000 1.208 150 P CA -0.157 62.950 63.100 0.011 0.000 0.777 150 P CB 0.610 31.952 31.700 -0.597 0.000 0.875 151 Q N 1.013 120.931 119.800 0.196 0.000 2.387 151 Q HA 0.104 4.444 4.340 0.000 0.000 0.211 151 Q C 1.481 177.589 176.000 0.180 0.000 0.952 151 Q CA 0.532 56.380 55.803 0.075 0.000 0.957 151 Q CB -0.268 28.377 28.738 -0.156 0.000 1.002 151 Q HN 0.688 nan 8.270 nan 0.000 0.502 152 G N -0.297 108.715 108.800 0.353 0.000 2.759 152 G HA2 -0.067 3.893 3.960 0.000 0.000 0.197 152 G HA3 -0.067 3.893 3.960 0.000 0.000 0.197 152 G C -0.454 174.708 174.900 0.436 0.000 1.067 152 G CA -0.503 44.922 45.100 0.542 0.000 0.742 152 G HN 0.330 nan 8.290 nan 0.000 0.651 153 W N 3.377 124.551 121.300 -0.210 0.000 2.489 153 W HA 0.358 5.018 4.660 0.000 0.000 0.327 153 W C 1.148 177.575 176.519 -0.154 0.000 1.436 153 W CA -0.823 56.269 57.345 -0.422 0.000 1.315 153 W CB 0.728 29.768 29.460 -0.700 0.000 1.373 153 W HN -0.015 nan 8.180 nan 0.000 0.557 154 K N 3.389 123.629 120.400 -0.266 0.000 2.442 154 K HA -0.097 4.223 4.320 0.000 0.000 0.198 154 K C 1.981 178.125 176.600 -0.759 0.000 1.044 154 K CA 1.195 57.257 56.287 -0.375 0.000 0.948 154 K CB -0.150 32.255 32.500 -0.158 0.000 0.762 154 K HN 0.744 nan 8.250 nan 0.000 0.472 155 G N -0.385 107.324 108.800 -1.819 0.000 2.623 155 G HA2 -0.111 3.850 3.960 0.000 0.000 0.214 155 G HA3 -0.111 3.850 3.960 0.000 0.000 0.214 155 G C 1.329 175.219 174.900 -1.684 0.000 1.138 155 G CA 0.110 43.939 45.100 -2.119 0.000 0.794 155 G HN 0.126 nan 8.290 nan 0.000 0.535 156 S N 1.592 116.530 115.700 -1.269 0.000 2.329 156 S HA -0.036 4.434 4.470 0.000 0.000 0.215 156 S C 0.241 174.501 174.600 -0.567 0.000 1.031 156 S CA 1.357 59.221 58.200 -0.561 0.000 0.985 156 S CB -0.720 62.384 63.200 -0.160 0.000 0.917 156 S HN 0.332 nan 8.310 nan 0.000 0.441 157 P HA -0.128 nan 4.420 nan 0.000 0.218 157 P C 1.171 178.320 177.300 -0.253 0.000 1.146 157 P CA 1.594 64.353 63.100 -0.568 0.000 0.813 157 P CB -0.135 31.448 31.700 -0.195 0.000 0.778 158 A N 0.084 122.766 122.820 -0.229 0.000 1.858 158 A HA -0.172 4.148 4.320 0.000 0.000 0.216 158 A C 2.379 179.928 177.584 -0.058 0.000 1.190 158 A CA 1.697 53.675 52.037 -0.098 0.000 0.617 158 A CB -1.558 17.426 19.000 -0.027 0.000 0.827 158 A HN 0.143 nan 8.150 nan 0.000 0.443 159 I N -2.129 118.413 120.570 -0.046 0.000 2.142 159 I HA -0.228 3.942 4.170 0.000 0.000 0.240 159 I C 2.240 178.334 176.117 -0.038 0.000 1.078 159 I CA 1.585 62.893 61.300 0.012 0.000 1.343 159 I CB -0.365 37.677 38.000 0.070 0.000 1.046 159 I HN 0.386 nan 8.210 nan 0.000 0.405 160 F N 1.427 121.257 119.950 -0.199 0.000 2.529 160 F HA -0.225 4.302 4.527 0.000 0.000 0.297 160 F C 2.425 178.174 175.800 -0.086 0.000 1.114 160 F CA 1.168 59.071 58.000 -0.162 0.000 1.467 160 F CB -0.395 38.408 39.000 -0.328 0.000 1.096 160 F HN 0.124 nan 8.300 nan 0.000 0.586 161 Q N -0.204 119.549 119.800 -0.080 0.000 2.077 161 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 161 Q C 2.363 178.278 176.000 -0.143 0.000 0.989 161 Q CA 2.279 58.045 55.803 -0.062 0.000 0.853 161 Q CB -0.190 28.525 28.738 -0.039 0.000 0.907 161 Q HN 0.442 nan 8.270 nan 0.000 0.418 162 S N 0.373 115.968 115.700 -0.174 0.000 2.414 162 S HA -0.275 4.195 4.470 0.000 0.000 0.238 162 S C 2.022 176.496 174.600 -0.211 0.000 1.055 162 S CA 1.847 59.948 58.200 -0.165 0.000 1.174 162 S CB -0.688 62.420 63.200 -0.154 0.000 1.087 162 S HN 0.461 nan 8.310 nan 0.000 0.428 163 S N 1.321 116.782 115.700 -0.398 0.000 2.359 163 S HA -0.125 4.346 4.470 0.000 0.000 0.224 163 S C 1.894 176.354 174.600 -0.234 0.000 1.035 163 S CA 1.599 59.567 58.200 -0.386 0.000 1.018 163 S CB -0.478 62.290 63.200 -0.720 0.000 0.876 163 S HN 0.344 nan 8.310 nan 0.000 0.448 164 M N 2.061 121.498 119.600 -0.271 0.000 2.108 164 M HA -0.088 4.393 4.480 0.000 0.000 0.261 164 M C 2.171 178.496 176.300 0.042 0.000 1.066 164 M CA 1.699 57.029 55.300 0.049 0.000 1.107 164 M CB -1.552 31.172 32.600 0.206 0.000 1.356 164 M HN 0.277 nan 8.290 nan 0.000 0.406 165 T N -0.401 114.151 114.554 -0.003 0.000 3.007 165 T HA -0.131 4.219 4.350 0.000 0.000 0.270 165 T C 1.770 176.471 174.700 0.002 0.000 1.107 165 T CA 1.593 63.699 62.100 0.010 0.000 1.118 165 T CB -0.128 68.736 68.868 -0.006 0.000 0.889 165 T HN 0.532 nan 8.240 nan 0.000 0.506 166 K N 0.248 120.642 120.400 -0.011 0.000 2.063 166 K HA 0.065 4.385 4.320 0.000 0.000 0.204 166 K C 2.116 178.697 176.600 -0.031 0.000 1.039 166 K CA 0.539 56.817 56.287 -0.014 0.000 0.957 166 K CB -0.088 32.418 32.500 0.009 0.000 0.764 166 K HN 0.159 nan 8.250 nan 0.000 0.447 167 I N 2.364 122.942 120.570 0.013 0.000 2.229 167 I HA -0.318 3.852 4.170 0.000 0.000 0.250 167 I C 2.222 178.397 176.117 0.097 0.000 1.096 167 I CA 1.553 62.863 61.300 0.017 0.000 1.358 167 I CB -1.090 36.995 38.000 0.142 0.000 1.047 167 I HN 0.309 nan 8.210 nan 0.000 0.422 168 L N -0.174 121.108 121.223 0.098 0.000 2.240 168 L HA -0.118 4.222 4.340 0.000 0.000 0.211 168 L C 2.439 179.358 176.870 0.082 0.000 1.106 168 L CA 0.537 55.454 54.840 0.130 0.000 0.793 168 L CB -0.489 41.638 42.059 0.112 0.000 0.927 168 L HN 0.168 nan 8.230 nan 0.000 0.446 169 E N 0.827 121.035 120.200 0.013 0.000 2.082 169 E HA -0.247 4.103 4.350 0.000 0.000 0.215 169 E C -0.643 175.921 176.600 -0.060 0.000 1.048 169 E CA 2.598 58.980 56.400 -0.030 0.000 0.869 169 E CB -0.955 28.710 29.700 -0.059 0.000 0.773 169 E HN 0.289 nan 8.360 nan 0.000 0.466 170 P HA -0.211 nan 4.420 nan 0.000 0.213 170 P C 1.538 178.738 177.300 -0.167 0.000 1.170 170 P CA 1.571 64.590 63.100 -0.136 0.000 0.902 170 P CB -0.403 31.209 31.700 -0.147 0.000 0.789 171 F N 1.513 121.233 119.950 -0.384 0.000 2.065 171 F HA -0.216 4.311 4.527 0.000 0.000 0.298 171 F C 2.566 178.238 175.800 -0.214 0.000 1.112 171 F CA 1.797 59.544 58.000 -0.423 0.000 1.212 171 F CB -0.636 38.034 39.000 -0.549 0.000 0.975 171 F HN -0.280 nan 8.300 nan 0.000 0.476 172 R N 0.533 120.994 120.500 -0.065 0.000 2.103 172 R HA -0.206 4.134 4.340 0.000 0.000 0.242 172 R C 2.252 178.431 176.300 -0.202 0.000 1.142 172 R CA 1.915 57.952 56.100 -0.106 0.000 0.960 172 R CB -0.627 29.681 30.300 0.013 0.000 0.858 172 R HN 0.380 nan 8.270 nan 0.000 0.439 173 K N 0.598 120.896 120.400 -0.170 0.000 2.044 173 K HA -0.230 4.090 4.320 0.000 0.000 0.210 173 K C 2.172 178.656 176.600 -0.194 0.000 1.049 173 K CA 1.737 57.933 56.287 -0.151 0.000 0.927 173 K CB -0.090 32.337 32.500 -0.121 0.000 0.713 173 K HN 0.113 nan 8.250 nan 0.000 0.443 174 Q N 0.153 119.789 119.800 -0.272 0.000 2.311 174 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 174 Q C -0.080 175.713 176.000 -0.346 0.000 0.954 174 Q CA 0.742 56.377 55.803 -0.279 0.000 0.885 174 Q CB 0.401 28.970 28.738 -0.282 0.000 0.963 174 Q HN 0.233 nan 8.270 nan 0.000 0.471 175 N N 0.236 118.636 118.700 -0.500 0.000 2.904 175 N HA 0.169 4.909 4.740 0.000 0.000 0.257 175 N C -2.428 172.913 175.510 -0.283 0.000 1.363 175 N CA -1.016 51.759 53.050 -0.459 0.000 0.856 175 N CB 1.579 39.585 38.487 -0.802 0.000 1.166 175 N HN 0.023 nan 8.380 nan 0.000 0.499 176 P HA -0.030 nan 4.420 nan 0.000 0.219 176 P C 0.482 177.739 177.300 -0.071 0.000 1.150 176 P CA 1.029 64.064 63.100 -0.108 0.000 0.814 176 P CB 0.457 32.102 31.700 -0.091 0.000 0.787 177 D N -0.708 119.651 120.400 -0.069 0.000 2.370 177 D HA 0.157 4.797 4.640 0.000 0.000 0.230 177 D C 0.239 176.529 176.300 -0.017 0.000 1.143 177 D CA 0.221 54.197 54.000 -0.041 0.000 0.834 177 D CB 0.040 40.817 40.800 -0.038 0.000 0.944 177 D HN 0.232 nan 8.370 nan 0.000 0.504 178 I N 1.519 122.086 120.570 -0.005 0.000 2.354 178 I HA 0.128 4.298 4.170 0.000 0.000 0.286 178 I C -0.016 176.142 176.117 0.069 0.000 1.007 178 I CA -0.738 60.593 61.300 0.051 0.000 1.167 178 I CB 2.075 40.143 38.000 0.113 0.000 1.320 178 I HN -0.378 nan 8.210 nan 0.000 0.458 179 V N 7.731 127.678 119.914 0.054 0.000 2.555 179 V HA 0.228 4.348 4.120 0.000 0.000 0.286 179 V C 0.333 176.491 176.094 0.108 0.000 1.044 179 V CA -0.015 62.318 62.300 0.055 0.000 1.026 179 V CB 1.151 32.977 31.823 0.005 0.000 0.981 179 V HN 0.477 nan 8.190 nan 0.000 0.480 180 I N 5.623 126.272 120.570 0.131 0.000 2.502 180 I HA 0.272 4.442 4.170 0.000 0.000 0.276 180 I C -0.795 175.462 176.117 0.234 0.000 1.057 180 I CA -0.521 60.879 61.300 0.166 0.000 1.163 180 I CB 0.557 38.640 38.000 0.138 0.000 1.288 180 I HN 0.554 nan 8.210 nan 0.000 0.479 181 Y N 5.572 125.950 120.300 0.130 0.000 2.299 181 Y HA 0.306 4.857 4.550 0.000 0.000 0.326 181 Y C 0.020 176.088 175.900 0.280 0.000 1.164 181 Y CA -0.574 57.623 58.100 0.163 0.000 1.234 181 Y CB 1.069 39.601 38.460 0.120 0.000 1.219 181 Y HN 0.500 nan 8.280 nan 0.000 0.497 182 Q N 6.431 126.096 119.800 -0.225 0.000 2.401 182 Q HA 0.235 4.576 4.340 0.000 0.000 0.260 182 Q C -2.354 173.454 176.000 -0.320 0.000 1.034 182 Q CA -0.724 54.990 55.803 -0.147 0.000 0.737 182 Q CB 0.784 29.538 28.738 0.026 0.000 1.227 182 Q HN 0.751 nan 8.270 nan 0.000 0.488 183 Y N 4.370 124.511 120.300 -0.265 0.000 2.328 183 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 183 Y C -0.076 175.879 175.900 0.091 0.000 0.960 183 Y CA -0.874 57.142 58.100 -0.141 0.000 1.134 183 Y CB 1.281 39.683 38.460 -0.096 0.000 1.166 183 Y HN 0.853 nan 8.280 nan 0.000 0.464 184 M N 7.611 126.945 119.600 -0.443 0.000 3.480 184 M HA -0.296 4.184 4.480 0.000 0.000 0.163 184 M C 0.365 176.671 176.300 0.011 0.000 1.420 184 M CA 1.797 56.935 55.300 -0.271 0.000 0.919 184 M CB -0.563 31.747 32.600 -0.484 0.000 1.294 184 M HN 0.924 nan 8.290 nan 0.000 0.559 185 D N -0.423 120.052 120.400 0.125 0.000 2.860 185 D HA -0.235 4.405 4.640 0.000 0.000 0.229 185 D C -0.883 175.349 176.300 -0.115 0.000 1.169 185 D CA 1.153 55.097 54.000 -0.094 0.000 0.737 185 D CB -1.046 39.440 40.800 -0.524 0.000 1.080 185 D HN 0.639 nan 8.370 nan 0.000 0.424 186 D N 0.500 120.889 120.400 -0.018 0.000 2.471 186 D HA 0.343 4.983 4.640 0.000 0.000 0.245 186 D C -0.287 175.898 176.300 -0.192 0.000 1.116 186 D CA -0.737 53.188 54.000 -0.124 0.000 0.853 186 D CB 1.462 42.232 40.800 -0.049 0.000 1.123 186 D HN 0.054 nan 8.370 nan 0.000 0.540 187 L N 4.283 125.386 121.223 -0.199 0.000 2.363 187 L HA 0.141 4.481 4.340 0.000 0.000 0.286 187 L C -0.840 175.950 176.870 -0.134 0.000 1.106 187 L CA -0.097 54.684 54.840 -0.098 0.000 0.859 187 L CB -0.358 41.662 42.059 -0.065 0.000 1.223 187 L HN 0.247 nan 8.230 nan 0.000 0.446 188 Y N 4.098 124.455 120.300 0.096 0.000 2.595 188 Y HA 0.330 4.880 4.550 0.000 0.000 0.347 188 Y C 0.159 176.134 175.900 0.124 0.000 1.025 188 Y CA -0.314 57.870 58.100 0.139 0.000 1.295 188 Y CB 0.612 39.215 38.460 0.238 0.000 1.147 188 Y HN 0.194 nan 8.280 nan 0.000 0.515 189 V N 3.373 123.397 119.914 0.183 0.000 2.394 189 V HA 0.724 4.845 4.120 0.000 0.000 0.282 189 V C 0.479 176.662 176.094 0.148 0.000 1.031 189 V CA -0.538 61.844 62.300 0.137 0.000 0.881 189 V CB 1.320 33.174 31.823 0.053 0.000 0.982 189 V HN 0.836 nan 8.190 nan 0.000 0.451 190 G N 3.191 112.067 108.800 0.125 0.000 2.498 190 G HA2 0.833 4.793 3.960 0.000 0.000 0.312 190 G HA3 0.833 4.793 3.960 0.000 0.000 0.312 190 G C -0.609 174.343 174.900 0.087 0.000 1.230 190 G CA 0.041 45.197 45.100 0.094 0.000 0.968 190 G HN 0.969 nan 8.290 nan 0.000 0.481 191 S N -1.011 114.738 115.700 0.083 0.000 2.724 191 S HA 0.557 5.027 4.470 0.000 0.000 0.278 191 S C -0.950 173.670 174.600 0.032 0.000 1.190 191 S CA -0.638 57.605 58.200 0.072 0.000 0.860 191 S CB 1.958 65.233 63.200 0.125 0.000 1.206 191 S HN 0.350 nan 8.310 nan 0.000 0.507 192 D N -0.297 120.120 120.400 0.029 0.000 2.520 192 D HA 0.310 4.950 4.640 0.000 0.000 0.223 192 D C -0.112 176.200 176.300 0.021 0.000 1.186 192 D CA -0.024 53.978 54.000 0.005 0.000 0.821 192 D CB 0.309 41.103 40.800 -0.011 0.000 1.072 192 D HN 0.229 nan 8.370 nan 0.000 0.518 193 L N 1.845 123.098 121.223 0.050 0.000 2.492 193 L HA 0.001 4.341 4.340 0.000 0.000 0.280 193 L C 1.110 178.015 176.870 0.057 0.000 1.240 193 L CA 0.431 55.303 54.840 0.054 0.000 0.831 193 L CB 0.070 42.172 42.059 0.072 0.000 1.100 193 L HN -0.023 nan 8.230 nan 0.000 0.505 194 E N 1.486 121.715 120.200 0.048 0.000 2.414 194 E HA -0.081 4.269 4.350 0.000 0.000 0.263 194 E C 1.372 178.017 176.600 0.075 0.000 1.000 194 E CA -0.023 56.405 56.400 0.047 0.000 0.914 194 E CB 0.431 30.154 29.700 0.037 0.000 0.948 194 E HN 0.614 nan 8.360 nan 0.000 0.444 195 I N 4.711 125.319 120.570 0.063 0.000 2.181 195 I HA -0.305 3.866 4.170 0.000 0.000 0.247 195 I C 1.718 177.906 176.117 0.119 0.000 1.081 195 I CA 2.231 63.580 61.300 0.081 0.000 1.340 195 I CB -0.387 37.649 38.000 0.060 0.000 1.036 195 I HN 0.816 nan 8.210 nan 0.000 0.417 196 G N -0.545 108.305 108.800 0.083 0.000 2.476 196 G HA2 -0.406 3.554 3.960 0.000 0.000 0.218 196 G HA3 -0.406 3.554 3.960 0.000 0.000 0.218 196 G C 1.593 176.539 174.900 0.078 0.000 1.164 196 G CA 1.367 46.510 45.100 0.072 0.000 0.768 196 G HN 0.566 nan 8.290 nan 0.000 0.560 197 Q N -0.091 119.756 119.800 0.079 0.000 2.123 197 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 197 Q C 2.217 178.269 176.000 0.087 0.000 0.966 197 Q CA 1.774 57.617 55.803 0.067 0.000 0.845 197 Q CB -0.900 27.869 28.738 0.051 0.000 0.907 197 Q HN 0.858 nan 8.270 nan 0.000 0.439 198 H N 0.207 119.293 119.070 0.027 0.000 2.289 198 H HA -0.128 4.429 4.556 0.000 0.000 0.296 198 H C 2.400 177.753 175.328 0.041 0.000 1.091 198 H CA 3.774 59.839 56.048 0.028 0.000 1.274 198 H CB -0.092 29.675 29.762 0.010 0.000 1.364 198 H HN 0.561 nan 8.280 nan 0.000 0.490 199 R N -0.179 120.437 120.500 0.194 0.000 2.211 199 R HA -0.122 4.219 4.340 0.000 0.000 0.240 199 R C 2.366 178.693 176.300 0.044 0.000 1.144 199 R CA 1.983 58.164 56.100 0.135 0.000 0.992 199 R CB -1.690 28.696 30.300 0.142 0.000 0.869 199 R HN 0.566 nan 8.270 nan 0.000 0.462 200 T N 0.006 114.576 114.554 0.027 0.000 2.755 200 T HA 0.011 4.362 4.350 0.000 0.000 0.251 200 T C 1.796 176.502 174.700 0.009 0.000 1.044 200 T CA 1.053 63.165 62.100 0.021 0.000 1.154 200 T CB -0.114 68.771 68.868 0.028 0.000 0.866 200 T HN 0.474 nan 8.240 nan 0.000 0.416 201 K N 0.623 121.020 120.400 -0.005 0.000 2.520 201 K HA -0.009 4.311 4.320 0.000 0.000 0.197 201 K C 1.577 178.188 176.600 0.019 0.000 1.043 201 K CA 0.467 56.784 56.287 0.049 0.000 0.944 201 K CB -0.054 32.471 32.500 0.042 0.000 0.770 201 K HN 0.259 nan 8.250 nan 0.000 0.480 202 I N 0.278 120.782 120.570 -0.110 0.000 2.512 202 I HA -0.125 4.045 4.170 0.000 0.000 0.247 202 I C 2.242 178.322 176.117 -0.063 0.000 1.094 202 I CA 0.991 62.205 61.300 -0.143 0.000 1.427 202 I CB -0.818 37.059 38.000 -0.206 0.000 1.149 202 I HN 0.178 nan 8.210 nan 0.000 0.438 203 E N 1.066 121.260 120.200 -0.009 0.000 2.110 203 E HA -0.262 4.089 4.350 0.000 0.000 0.193 203 E C 1.959 178.576 176.600 0.029 0.000 0.988 203 E CA 1.161 57.573 56.400 0.021 0.000 0.804 203 E CB 0.131 29.855 29.700 0.039 0.000 0.745 203 E HN 0.422 nan 8.360 nan 0.000 0.458 204 E N 0.447 120.677 120.200 0.050 0.000 2.035 204 E HA -0.252 4.098 4.350 0.000 0.000 0.204 204 E C 2.352 179.009 176.600 0.094 0.000 1.025 204 E CA 1.644 58.107 56.400 0.105 0.000 0.835 204 E CB -0.233 29.567 29.700 0.167 0.000 0.764 204 E HN 0.192 nan 8.360 nan 0.000 0.457 205 L N 1.117 122.317 121.223 -0.039 0.000 2.131 205 L HA -0.157 4.183 4.340 0.000 0.000 0.210 205 L C 2.508 179.289 176.870 -0.147 0.000 1.092 205 L CA 1.663 56.270 54.840 -0.389 0.000 0.759 205 L CB -0.286 41.223 42.059 -0.916 0.000 0.903 205 L HN 0.050 nan 8.230 nan 0.000 0.435 206 R N -0.920 119.533 120.500 -0.078 0.000 2.115 206 R HA -0.129 4.211 4.340 0.000 0.000 0.230 206 R C 2.200 178.506 176.300 0.011 0.000 1.111 206 R CA 1.664 57.743 56.100 -0.034 0.000 0.976 206 R CB -0.075 30.215 30.300 -0.017 0.000 0.870 206 R HN 0.575 nan 8.270 nan 0.000 0.445 207 Q N -1.662 118.164 119.800 0.044 0.000 2.245 207 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 207 Q C 1.657 177.720 176.000 0.105 0.000 0.955 207 Q CA 1.202 57.045 55.803 0.068 0.000 0.870 207 Q CB -0.013 28.771 28.738 0.077 0.000 0.945 207 Q HN 0.439 nan 8.270 nan 0.000 0.461 208 H N 1.062 120.147 119.070 0.026 0.000 2.261 208 H HA -0.079 4.477 4.556 0.000 0.000 0.301 208 H C 1.800 177.172 175.328 0.073 0.000 1.067 208 H CA 1.712 57.795 56.048 0.059 0.000 1.297 208 H CB -0.300 29.489 29.762 0.045 0.000 1.377 208 H HN 0.078 nan 8.280 nan 0.000 0.492 209 L N -0.301 120.873 121.223 -0.082 0.000 1.997 209 L HA -0.215 4.125 4.340 0.000 0.000 0.216 209 L C 2.536 179.384 176.870 -0.037 0.000 1.074 209 L CA 1.201 55.984 54.840 -0.094 0.000 0.763 209 L CB -0.763 41.291 42.059 -0.010 0.000 0.890 209 L HN 0.316 nan 8.230 nan 0.000 0.434 210 L N -0.224 120.994 121.223 -0.009 0.000 2.261 210 L HA -0.176 4.164 4.340 0.000 0.000 0.216 210 L C 2.658 179.539 176.870 0.017 0.000 1.114 210 L CA 1.619 56.465 54.840 0.009 0.000 0.777 210 L CB -0.797 41.271 42.059 0.014 0.000 0.910 210 L HN 0.154 nan 8.230 nan 0.000 0.440 211 R N -2.292 118.218 120.500 0.017 0.000 2.055 211 R HA -0.154 4.186 4.340 0.000 0.000 0.226 211 R C 2.142 178.488 176.300 0.076 0.000 1.135 211 R CA 1.580 57.710 56.100 0.050 0.000 0.959 211 R CB -0.408 29.944 30.300 0.086 0.000 0.854 211 R HN 0.491 nan 8.270 nan 0.000 0.431 212 W N -0.188 121.022 121.300 -0.149 0.000 2.526 212 W HA 0.065 4.726 4.660 0.000 0.000 0.294 212 W C 1.243 177.734 176.519 -0.047 0.000 1.181 212 W CA 1.461 58.742 57.345 -0.107 0.000 1.373 212 W CB 0.229 29.582 29.460 -0.178 0.000 1.112 212 W HN 0.096 nan 8.180 nan 0.000 0.545 213 G N 0.261 109.167 108.800 0.177 0.000 3.159 213 G HA2 0.095 4.055 3.960 0.000 0.000 0.232 213 G HA3 0.095 4.055 3.960 0.000 0.000 0.232 213 G C 0.551 175.505 174.900 0.090 0.000 1.116 213 G CA 0.073 45.261 45.100 0.148 0.000 0.767 213 G HN 0.178 nan 8.290 nan 0.000 0.547 214 L N 1.423 122.675 121.223 0.049 0.000 4.001 214 L HA -0.159 4.181 4.340 0.000 0.000 0.413 214 L C 0.718 177.610 176.870 0.037 0.000 1.185 214 L CA 1.069 55.928 54.840 0.032 0.000 0.963 214 L CB -2.425 39.649 42.059 0.025 0.000 1.976 214 L HN 0.255 nan 8.230 nan 0.000 0.939 215 T N -1.206 113.375 114.554 0.045 0.000 2.750 215 T HA 0.412 4.763 4.350 0.000 0.000 0.286 215 T C 0.611 175.305 174.700 -0.010 0.000 0.911 215 T CA 0.257 62.367 62.100 0.017 0.000 1.130 215 T CB 0.318 69.209 68.868 0.037 0.000 0.873 215 T HN 0.390 nan 8.240 nan 0.000 0.536 216 T N 6.924 121.463 114.554 -0.025 0.000 2.738 216 T HA 0.448 4.798 4.350 0.000 0.000 0.298 216 T C -2.362 172.305 174.700 -0.055 0.000 0.962 216 T CA -1.084 60.999 62.100 -0.028 0.000 0.972 216 T CB 0.698 69.556 68.868 -0.016 0.000 0.928 216 T HN 0.454 nan 8.240 nan 0.000 0.474 217 P HA 0.399 nan 4.420 nan 0.000 0.300 217 P C -0.261 177.005 177.300 -0.056 0.000 1.356 217 P CA -0.483 62.576 63.100 -0.069 0.000 0.823 217 P CB 0.102 31.765 31.700 -0.062 0.000 0.934 218 D N 2.076 122.433 120.400 -0.072 0.000 2.554 218 D HA 0.335 4.975 4.640 0.000 0.000 0.251 218 D C 0.771 177.038 176.300 -0.055 0.000 1.213 218 D CA 0.113 54.076 54.000 -0.062 0.000 0.900 218 D CB -0.462 40.288 40.800 -0.083 0.000 1.135 218 D HN 0.594 nan 8.370 nan 0.000 0.522 219 K N 0.392 120.777 120.400 -0.024 0.000 2.436 219 K HA 0.627 4.948 4.320 0.000 0.000 0.275 219 K C 0.376 176.954 176.600 -0.037 0.000 0.999 219 K CA 0.366 56.654 56.287 0.001 0.000 0.980 219 K CB 0.164 32.701 32.500 0.061 0.000 0.919 219 K HN 1.493 nan 8.250 nan 0.000 0.484 220 K N 2.229 122.548 120.400 -0.134 0.000 2.553 220 K HA 0.681 5.002 4.320 0.000 0.000 0.250 220 K C -1.305 174.961 176.600 -0.556 0.000 0.953 220 K CA -0.644 55.512 56.287 -0.218 0.000 0.800 220 K CB 1.065 33.447 32.500 -0.197 0.000 1.243 220 K HN 1.036 nan 8.250 nan 0.000 0.435 221 H N -0.237 118.840 119.070 0.011 0.000 3.121 221 H HA 0.420 4.976 4.556 0.000 0.000 0.337 221 H C -1.380 173.956 175.328 0.014 0.000 1.198 221 H CA -0.539 55.524 56.048 0.024 0.000 1.274 221 H CB 2.201 31.978 29.762 0.026 0.000 1.954 221 H HN 0.633 nan 8.280 nan 0.000 0.531 222 Q N 2.094 121.973 119.800 0.130 0.000 2.394 222 Q HA 0.240 4.580 4.340 0.000 0.000 0.261 222 Q C -0.102 175.942 176.000 0.073 0.000 1.023 222 Q CA -0.562 55.286 55.803 0.074 0.000 0.720 222 Q CB 0.875 29.639 28.738 0.042 0.000 1.241 222 Q HN 0.567 nan 8.270 nan 0.000 0.483 223 K N 2.070 122.506 120.400 0.060 0.000 2.476 223 K HA 0.099 4.419 4.320 0.000 0.000 0.196 223 K C 0.318 176.938 176.600 0.033 0.000 1.025 223 K CA 0.650 56.964 56.287 0.045 0.000 1.138 223 K CB 0.248 32.768 32.500 0.034 0.000 0.860 223 K HN 0.705 nan 8.250 nan 0.000 0.515 224 E N 0.318 120.537 120.200 0.031 0.000 3.188 224 E HA 0.248 4.598 4.350 0.000 0.000 0.262 224 E C -1.504 175.111 176.600 0.024 0.000 1.341 224 E CA -0.183 56.231 56.400 0.022 0.000 1.140 224 E CB -1.537 28.173 29.700 0.017 0.000 1.306 224 E HN 0.013 nan 8.360 nan 0.000 0.694 225 P HA 0.203 nan 4.420 nan 0.000 0.219 225 P C -0.566 176.748 177.300 0.023 0.000 1.150 225 P CA 2.108 65.220 63.100 0.019 0.000 0.814 225 P CB -1.172 30.537 31.700 0.015 0.000 0.787 226 P HA 0.581 nan 4.420 nan 0.000 0.228 226 P C 0.028 177.350 177.300 0.037 0.000 1.764 226 P CA -0.254 62.862 63.100 0.028 0.000 0.929 226 P CB -2.122 29.591 31.700 0.021 0.000 1.675 227 F N 0.205 120.180 119.950 0.042 0.000 2.546 227 F HA 0.497 5.024 4.527 0.000 0.000 0.388 227 F C 0.614 176.456 175.800 0.068 0.000 1.051 227 F CA -0.443 57.590 58.000 0.054 0.000 1.130 227 F CB -1.317 37.715 39.000 0.053 0.000 1.044 227 F HN 0.536 nan 8.300 nan 0.000 0.553 228 L N 2.823 124.092 121.223 0.078 0.000 2.343 228 L HA 0.819 5.160 4.340 0.000 0.000 0.275 228 L C 0.739 177.684 176.870 0.125 0.000 1.056 228 L CA -1.322 53.579 54.840 0.103 0.000 0.804 228 L CB -0.328 41.790 42.059 0.097 0.000 1.203 228 L HN 2.203 nan 8.230 nan 0.000 0.440 229 W N 0.798 122.188 121.300 0.149 0.000 2.477 229 W HA 0.544 5.204 4.660 0.000 0.000 0.339 229 W C 0.822 177.437 176.519 0.159 0.000 1.195 229 W CA 0.250 57.688 57.345 0.155 0.000 1.324 229 W CB -0.857 28.713 29.460 0.184 0.000 1.170 229 W HN 2.074 nan 8.180 nan 0.000 0.570 230 M N 4.149 123.854 119.600 0.174 0.000 2.284 230 M HA 0.512 4.992 4.480 0.000 0.000 0.351 230 M C 1.710 178.109 176.300 0.166 0.000 1.443 230 M CA 0.983 56.429 55.300 0.242 0.000 1.031 230 M CB -0.945 31.811 32.600 0.260 0.000 1.893 230 M HN 2.884 nan 8.290 nan 0.000 0.456 231 G N 1.852 110.665 108.800 0.022 0.000 2.155 231 G HA2 -0.085 3.876 3.960 0.000 0.000 0.257 231 G HA3 -0.085 3.876 3.960 0.000 0.000 0.257 231 G C 0.221 175.169 174.900 0.079 0.000 0.983 231 G CA 0.688 45.777 45.100 -0.019 0.000 0.676 231 G HN 2.968 nan 8.290 nan 0.000 0.528 232 Y N -0.120 120.158 120.300 -0.036 0.000 2.994 232 Y HA -0.192 4.358 4.550 0.000 0.000 0.168 232 Y C 0.053 175.979 175.900 0.042 0.000 1.648 232 Y CA 0.642 58.743 58.100 0.002 0.000 0.924 232 Y CB -1.693 36.745 38.460 -0.035 0.000 1.415 232 Y HN 0.671 nan 8.280 nan 0.000 0.391 233 E N 3.384 123.521 120.200 -0.106 0.000 2.343 233 E HA 0.649 4.999 4.350 0.000 0.000 0.269 233 E C -0.101 176.349 176.600 -0.250 0.000 1.047 233 E CA -0.523 55.740 56.400 -0.228 0.000 0.874 233 E CB 1.068 30.653 29.700 -0.192 0.000 1.033 233 E HN 0.448 nan 8.360 nan 0.000 0.409 234 L N 1.673 122.687 121.223 -0.348 0.000 2.301 234 L HA 0.453 4.794 4.340 0.000 0.000 0.264 234 L C -0.801 175.778 176.870 -0.485 0.000 1.016 234 L CA -0.917 53.847 54.840 -0.126 0.000 0.821 234 L CB 1.436 43.523 42.059 0.047 0.000 1.346 234 L HN 0.603 nan 8.230 nan 0.000 0.429 235 H N -0.011 118.950 119.070 -0.182 0.000 2.488 235 H HA 0.211 4.767 4.556 0.000 0.000 0.237 235 H C -2.176 172.509 175.328 -1.072 0.000 1.395 235 H CA -1.469 54.332 56.048 -0.412 0.000 1.491 235 H CB 0.699 30.348 29.762 -0.189 0.000 1.567 235 H HN 0.222 nan 8.280 nan 0.000 0.508 236 P HA -0.225 nan 4.420 nan 0.000 0.216 236 P C 1.328 178.077 177.300 -0.918 0.000 1.154 236 P CA 1.388 63.474 63.100 -1.690 0.000 0.865 236 P CB 0.507 31.717 31.700 -0.816 0.000 0.789 237 D N -0.608 119.493 120.400 -0.500 0.000 2.149 237 D HA -0.150 4.490 4.640 0.000 0.000 0.198 237 D C 1.341 177.553 176.300 -0.147 0.000 0.990 237 D CA 1.064 54.922 54.000 -0.236 0.000 0.839 237 D CB -0.392 40.319 40.800 -0.149 0.000 0.948 237 D HN 0.128 nan 8.370 nan 0.000 0.460 238 K N -0.494 119.798 120.400 -0.180 0.000 2.569 238 K HA -0.014 4.306 4.320 0.000 0.000 0.193 238 K C -0.401 176.377 176.600 0.296 0.000 1.026 238 K CA -0.061 56.246 56.287 0.035 0.000 1.093 238 K CB 0.141 32.680 32.500 0.065 0.000 0.849 238 K HN 0.179 nan 8.250 nan 0.000 0.509 239 W N 1.649 122.976 121.300 0.045 0.000 2.429 239 W HA 0.278 4.938 4.660 0.000 0.000 0.314 239 W C 0.005 176.546 176.519 0.036 0.000 1.062 239 W CA -0.847 56.529 57.345 0.052 0.000 1.211 239 W CB 0.800 30.290 29.460 0.049 0.000 1.305 239 W HN -0.106 nan 8.180 nan 0.000 0.476 240 T N -1.154 113.552 114.554 0.254 0.000 3.003 240 T HA 0.223 4.573 4.350 0.000 0.000 0.354 240 T C -1.470 173.296 174.700 0.111 0.000 1.651 240 T CA -0.833 61.357 62.100 0.150 0.000 1.103 240 T CB 1.547 70.485 68.868 0.117 0.000 1.450 240 T HN 0.269 nan 8.240 nan 0.000 0.484 241 V N 3.192 123.156 119.914 0.084 0.000 2.284 241 V HA 0.508 4.628 4.120 0.000 0.000 0.260 241 V C 0.693 176.827 176.094 0.067 0.000 1.084 241 V CA 0.366 62.703 62.300 0.062 0.000 0.894 241 V CB 0.190 32.042 31.823 0.048 0.000 1.119 241 V HN 1.036 nan 8.190 nan 0.000 0.484 242 Q N 4.938 124.778 119.800 0.068 0.000 2.113 242 Q HA 0.353 4.694 4.340 0.000 0.000 0.225 242 Q C -1.397 174.640 176.000 0.061 0.000 0.786 242 Q CA -0.207 55.633 55.803 0.061 0.000 0.989 242 Q CB 0.242 29.014 28.738 0.057 0.000 1.174 242 Q HN 0.575 nan 8.270 nan 0.000 0.470 243 P HA -0.035 nan 4.420 nan 0.000 0.226 243 P C -0.097 177.262 177.300 0.098 0.000 1.146 243 P CA 0.712 63.866 63.100 0.090 0.000 0.773 243 P CB -0.160 31.607 31.700 0.111 0.000 0.772 244 I N 0.095 120.711 120.570 0.077 0.000 2.578 244 I HA 0.047 4.217 4.170 0.000 0.000 0.286 244 I C -0.058 176.067 176.117 0.015 0.000 1.126 244 I CA 0.007 61.332 61.300 0.042 0.000 1.380 244 I CB 0.001 37.983 38.000 -0.029 0.000 1.408 244 I HN -0.324 nan 8.210 nan 0.000 0.532 245 V N 7.619 127.550 119.914 0.027 0.000 2.525 245 V HA 0.362 4.482 4.120 0.000 0.000 0.299 245 V C 0.110 176.184 176.094 -0.034 0.000 1.034 245 V CA -0.601 61.699 62.300 -0.001 0.000 0.863 245 V CB 1.839 33.675 31.823 0.022 0.000 0.999 245 V HN 0.520 nan 8.190 nan 0.000 0.423 246 L N 6.521 127.703 121.223 -0.069 0.000 2.397 246 L HA 0.410 4.750 4.340 0.000 0.000 0.271 246 L C -1.849 174.962 176.870 -0.097 0.000 1.148 246 L CA -1.515 53.258 54.840 -0.111 0.000 0.825 246 L CB 1.171 43.165 42.059 -0.108 0.000 1.117 246 L HN 0.430 nan 8.230 nan 0.000 0.456 247 P HA 0.052 nan 4.420 nan 0.000 0.269 247 P C -0.159 177.106 177.300 -0.058 0.000 1.209 247 P CA -0.166 62.876 63.100 -0.096 0.000 0.776 247 P CB 0.560 32.179 31.700 -0.134 0.000 0.876 248 E N 1.208 121.386 120.200 -0.037 0.000 2.511 248 E HA -0.097 4.254 4.350 0.000 0.000 0.196 248 E C 0.754 177.367 176.600 0.020 0.000 1.066 248 E CA 0.440 56.834 56.400 -0.009 0.000 0.871 248 E CB 0.028 29.724 29.700 -0.006 0.000 0.863 248 E HN 0.560 nan 8.360 nan 0.000 0.520 249 K N 0.847 121.243 120.400 -0.007 0.000 2.498 249 K HA 0.024 4.344 4.320 0.000 0.000 0.207 249 K C 0.793 177.456 176.600 0.105 0.000 1.033 249 K CA 0.096 56.408 56.287 0.041 0.000 1.138 249 K CB 0.312 32.731 32.500 -0.134 0.000 0.860 249 K HN -0.075 nan 8.250 nan 0.000 0.490 250 D N 0.618 121.053 120.400 0.059 0.000 2.263 250 D HA -0.121 4.519 4.640 0.000 0.000 0.208 250 D C 0.347 176.690 176.300 0.071 0.000 0.971 250 D CA 0.700 54.717 54.000 0.029 0.000 0.867 250 D CB 0.142 40.935 40.800 -0.010 0.000 0.929 250 D HN 0.104 nan 8.370 nan 0.000 0.492 251 S N -0.334 115.439 115.700 0.123 0.000 2.581 251 S HA 0.151 4.621 4.470 0.000 0.000 0.245 251 S C 0.074 174.749 174.600 0.125 0.000 1.115 251 S CA -0.943 57.312 58.200 0.091 0.000 1.093 251 S CB 0.093 63.319 63.200 0.044 0.000 0.853 251 S HN 0.349 nan 8.310 nan 0.000 0.479 252 W N 2.102 123.395 121.300 -0.012 0.000 3.549 252 W HA 0.302 4.962 4.660 0.000 0.000 0.260 252 W C 0.889 177.407 176.519 -0.002 0.000 1.572 252 W CA 0.568 57.910 57.345 -0.005 0.000 2.140 252 W CB -0.444 29.016 29.460 -0.001 0.000 1.431 252 W HN 0.216 nan 8.180 nan 0.000 0.525 253 T N 0.529 115.293 114.554 0.351 0.000 2.875 253 T HA 0.403 4.753 4.350 0.000 0.000 0.284 253 T C 0.974 175.744 174.700 0.116 0.000 0.995 253 T CA -0.358 61.859 62.100 0.195 0.000 1.060 253 T CB 1.615 70.610 68.868 0.211 0.000 0.967 253 T HN -0.021 nan 8.240 nan 0.000 0.476 254 V N 3.021 122.978 119.914 0.072 0.000 2.317 254 V HA -0.295 3.825 4.120 0.000 0.000 0.251 254 V C 2.703 178.828 176.094 0.052 0.000 1.065 254 V CA 2.526 64.856 62.300 0.049 0.000 1.049 254 V CB -1.046 30.797 31.823 0.034 0.000 0.651 254 V HN 1.019 nan 8.190 nan 0.000 0.450 255 N N 0.843 119.582 118.700 0.064 0.000 2.037 255 N HA -0.239 4.501 4.740 0.000 0.000 0.196 255 N C 1.353 176.901 175.510 0.063 0.000 1.034 255 N CA 2.301 55.391 53.050 0.066 0.000 0.861 255 N CB -0.348 38.184 38.487 0.076 0.000 1.039 255 N HN 0.552 nan 8.380 nan 0.000 0.427 256 D N 0.564 121.007 120.400 0.072 0.000 2.156 256 D HA -0.213 4.427 4.640 0.000 0.000 0.190 256 D C 1.948 178.256 176.300 0.013 0.000 0.998 256 D CA 1.593 55.622 54.000 0.049 0.000 0.842 256 D CB -0.786 40.062 40.800 0.080 0.000 0.974 256 D HN 0.520 nan 8.370 nan 0.000 0.447 257 I N 0.120 120.707 120.570 0.027 0.000 2.236 257 I HA -0.403 3.767 4.170 0.000 0.000 0.249 257 I C 2.203 178.317 176.117 -0.005 0.000 1.102 257 I CA 1.600 62.903 61.300 0.005 0.000 1.365 257 I CB -0.082 37.926 38.000 0.014 0.000 1.051 257 I HN 0.049 nan 8.210 nan 0.000 0.420 258 Q N 0.899 120.706 119.800 0.012 0.000 2.061 258 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 258 Q C 2.210 178.215 176.000 0.008 0.000 0.984 258 Q CA 2.361 58.173 55.803 0.016 0.000 0.846 258 Q CB -0.007 28.752 28.738 0.034 0.000 0.902 258 Q HN 0.553 nan 8.270 nan 0.000 0.421 259 K N -0.025 120.375 120.400 0.001 0.000 2.057 259 K HA -0.179 4.141 4.320 0.000 0.000 0.207 259 K C 2.086 178.618 176.600 -0.112 0.000 1.049 259 K CA 1.082 57.347 56.287 -0.038 0.000 0.931 259 K CB -0.236 32.218 32.500 -0.077 0.000 0.714 259 K HN 0.131 nan 8.250 nan 0.000 0.440 260 L N 1.111 122.264 121.223 -0.116 0.000 2.013 260 L HA -0.208 4.132 4.340 0.000 0.000 0.212 260 L C 2.048 178.874 176.870 -0.075 0.000 1.073 260 L CA 1.545 56.313 54.840 -0.120 0.000 0.753 260 L CB -0.316 41.691 42.059 -0.087 0.000 0.890 260 L HN -0.067 nan 8.230 nan 0.000 0.432 261 V N -0.227 119.660 119.914 -0.044 0.000 2.720 261 V HA -0.185 3.935 4.120 0.000 0.000 0.256 261 V C 2.451 178.536 176.094 -0.014 0.000 1.082 261 V CA 1.456 63.739 62.300 -0.030 0.000 1.101 261 V CB -1.404 30.407 31.823 -0.021 0.000 0.693 261 V HN 0.653 nan 8.190 nan 0.000 0.479 262 G N -0.302 108.498 108.800 -0.001 0.000 2.404 262 G HA2 -0.248 3.712 3.960 0.000 0.000 0.214 262 G HA3 -0.248 3.712 3.960 0.000 0.000 0.214 262 G C 1.617 176.569 174.900 0.086 0.000 1.189 262 G CA 0.903 46.035 45.100 0.053 0.000 0.789 262 G HN 0.465 nan 8.290 nan 0.000 0.533 263 K N -0.088 120.326 120.400 0.024 0.000 2.002 263 K HA 0.088 4.408 4.320 0.000 0.000 0.209 263 K C 2.535 179.171 176.600 0.059 0.000 1.048 263 K CA 0.821 57.136 56.287 0.046 0.000 0.930 263 K CB -0.334 32.123 32.500 -0.072 0.000 0.714 263 K HN 0.236 nan 8.250 nan 0.000 0.438 264 L N 1.213 122.434 121.223 -0.004 0.000 2.127 264 L HA -0.243 4.097 4.340 0.000 0.000 0.211 264 L C 2.262 179.136 176.870 0.007 0.000 1.089 264 L CA 1.352 56.185 54.840 -0.012 0.000 0.757 264 L CB -0.711 41.323 42.059 -0.041 0.000 0.899 264 L HN 0.407 nan 8.230 nan 0.000 0.434 265 N N -0.232 118.468 118.700 0.001 0.000 2.013 265 N HA -0.246 4.494 4.740 0.000 0.000 0.195 265 N C 1.699 177.170 175.510 -0.066 0.000 1.051 265 N CA 1.859 54.872 53.050 -0.062 0.000 0.851 265 N CB -0.407 38.020 38.487 -0.100 0.000 1.044 265 N HN 0.208 nan 8.380 nan 0.000 0.422 266 W N 0.779 122.096 121.300 0.028 0.000 2.350 266 W HA -0.031 4.629 4.660 0.000 0.000 0.289 266 W C 2.241 178.796 176.519 0.060 0.000 1.215 266 W CA 1.200 58.579 57.345 0.056 0.000 1.236 266 W CB -0.286 29.235 29.460 0.101 0.000 1.130 266 W HN 0.203 nan 8.180 nan 0.000 0.541 267 A N -0.826 122.174 122.820 0.301 0.000 2.178 267 A HA -0.215 4.105 4.320 0.000 0.000 0.218 267 A C 1.880 179.580 177.584 0.193 0.000 1.157 267 A CA 1.768 53.958 52.037 0.255 0.000 0.689 267 A CB -1.014 18.077 19.000 0.151 0.000 0.787 267 A HN 0.216 nan 8.150 nan 0.000 0.465 268 S N -0.930 114.821 115.700 0.085 0.000 2.400 268 S HA -0.199 4.271 4.470 0.000 0.000 0.232 268 S C 1.985 176.566 174.600 -0.031 0.000 1.025 268 S CA 1.707 59.907 58.200 0.001 0.000 0.993 268 S CB -0.272 62.875 63.200 -0.089 0.000 0.808 268 S HN 0.611 nan 8.310 nan 0.000 0.478 269 Q N 0.024 119.785 119.800 -0.066 0.000 2.302 269 Q HA 0.196 4.537 4.340 0.000 0.000 0.202 269 Q C 2.372 178.293 176.000 -0.131 0.000 0.936 269 Q CA 1.301 56.943 55.803 -0.269 0.000 0.886 269 Q CB -0.912 27.353 28.738 -0.788 0.000 0.986 269 Q HN 0.756 nan 8.270 nan 0.000 0.487 270 I N -1.655 118.964 120.570 0.083 0.000 2.480 270 I HA -0.034 4.136 4.170 0.000 0.000 0.251 270 I C 0.553 176.576 176.117 -0.157 0.000 1.124 270 I CA 1.150 62.473 61.300 0.038 0.000 1.444 270 I CB -0.428 37.639 38.000 0.113 0.000 1.098 270 I HN 0.047 nan 8.210 nan 0.000 0.428 271 Y N 2.776 123.089 120.300 0.022 0.000 2.748 271 Y HA 0.457 5.007 4.550 0.000 0.000 0.359 271 Y C -2.388 173.510 175.900 -0.004 0.000 1.030 271 Y CA -3.651 54.455 58.100 0.009 0.000 1.169 271 Y CB 0.345 38.807 38.460 0.002 0.000 1.127 271 Y HN 0.210 nan 8.280 nan 0.000 0.644 272 P HA 0.105 nan 4.420 nan 0.000 0.260 272 P C 0.927 178.264 177.300 0.061 0.000 1.185 272 P CA 1.255 64.386 63.100 0.052 0.000 0.763 272 P CB 1.056 32.772 31.700 0.028 0.000 0.776 273 G N 3.018 111.840 108.800 0.037 0.000 2.318 273 G HA2 -0.163 3.797 3.960 0.000 0.000 0.172 273 G HA3 -0.163 3.797 3.960 0.000 0.000 0.172 273 G C -0.067 174.841 174.900 0.013 0.000 1.002 273 G CA -0.293 44.822 45.100 0.026 0.000 0.697 273 G HN 0.605 nan 8.290 nan 0.000 0.483 274 I N 2.208 122.786 120.570 0.013 0.000 2.474 274 I HA 0.582 4.752 4.170 0.000 0.000 0.287 274 I C 0.240 176.345 176.117 -0.021 0.000 1.048 274 I CA -0.690 60.603 61.300 -0.011 0.000 1.383 274 I CB 0.622 38.612 38.000 -0.016 0.000 1.412 274 I HN 0.208 nan 8.210 nan 0.000 0.531 275 K N 5.945 126.329 120.400 -0.027 0.000 2.281 275 K HA 0.491 4.811 4.320 0.000 0.000 0.242 275 K C -0.489 176.090 176.600 -0.034 0.000 0.971 275 K CA -0.868 55.401 56.287 -0.030 0.000 0.834 275 K CB 2.493 34.977 32.500 -0.026 0.000 1.181 275 K HN 0.418 nan 8.250 nan 0.000 0.435 276 V N 0.907 120.800 119.914 -0.035 0.000 3.309 276 V HA 0.036 4.156 4.120 0.000 0.000 0.268 276 V C 1.666 177.741 176.094 -0.031 0.000 1.631 276 V CA 0.250 62.528 62.300 -0.036 0.000 1.018 276 V CB 0.038 31.837 31.823 -0.040 0.000 0.841 276 V HN 0.846 nan 8.190 nan 0.000 0.418 277 R N 0.561 121.042 120.500 -0.031 0.000 2.168 277 R HA -0.309 4.031 4.340 0.000 0.000 0.242 277 R C 2.446 178.732 176.300 -0.023 0.000 1.123 277 R CA 3.377 59.461 56.100 -0.027 0.000 0.928 277 R CB -0.956 29.329 30.300 -0.026 0.000 0.873 277 R HN 0.702 nan 8.270 nan 0.000 0.434 278 Q N 0.850 120.636 119.800 -0.023 0.000 2.096 278 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 278 Q C 2.074 178.062 176.000 -0.020 0.000 0.993 278 Q CA 2.074 57.864 55.803 -0.020 0.000 0.862 278 Q CB -0.912 27.814 28.738 -0.020 0.000 0.915 278 Q HN 0.263 nan 8.270 nan 0.000 0.416 279 L N 1.118 122.328 121.223 -0.022 0.000 2.141 279 L HA -0.085 4.255 4.340 0.000 0.000 0.209 279 L C 2.666 179.525 176.870 -0.019 0.000 1.094 279 L CA 2.559 57.387 54.840 -0.021 0.000 0.763 279 L CB -0.906 41.138 42.059 -0.025 0.000 0.908 279 L HN 0.660 nan 8.230 nan 0.000 0.437 280 S N -0.602 115.086 115.700 -0.020 0.000 2.382 280 S HA -0.195 4.275 4.470 0.000 0.000 0.228 280 S C 2.274 176.865 174.600 -0.015 0.000 1.027 280 S CA 1.346 59.535 58.200 -0.018 0.000 0.991 280 S CB -0.878 62.310 63.200 -0.021 0.000 0.823 280 S HN 0.484 nan 8.310 nan 0.000 0.469 281 K N 1.738 122.128 120.400 -0.015 0.000 2.059 281 K HA -0.039 4.281 4.320 0.000 0.000 0.212 281 K C 2.077 178.669 176.600 -0.012 0.000 1.050 281 K CA 1.771 58.050 56.287 -0.014 0.000 0.927 281 K CB -1.639 30.853 32.500 -0.015 0.000 0.714 281 K HN 0.362 nan 8.250 nan 0.000 0.447 282 L N 0.097 121.313 121.223 -0.012 0.000 2.079 282 L HA -0.046 4.294 4.340 0.000 0.000 0.210 282 L C 1.918 178.784 176.870 -0.007 0.000 1.081 282 L CA 1.863 56.696 54.840 -0.011 0.000 0.752 282 L CB -0.187 41.865 42.059 -0.011 0.000 0.896 282 L HN 0.553 nan 8.230 nan 0.000 0.433 283 L N -4.191 117.029 121.223 -0.005 0.000 2.872 283 L HA 0.346 4.687 4.340 0.000 0.000 0.245 283 L C 1.713 178.582 176.870 -0.001 0.000 1.211 283 L CA 0.447 55.287 54.840 -0.000 0.000 1.013 283 L CB -0.685 41.376 42.059 0.003 0.000 1.326 283 L HN -0.048 nan 8.230 nan 0.000 0.525 284 R N 0.823 121.320 120.500 -0.005 0.000 2.153 284 R HA 0.214 4.554 4.340 0.000 0.000 0.218 284 R C 0.957 177.255 176.300 -0.003 0.000 1.072 284 R CA 0.674 56.771 56.100 -0.005 0.000 0.990 284 R CB 0.088 30.383 30.300 -0.008 0.000 0.889 284 R HN 0.563 nan 8.270 nan 0.000 0.452 285 G N 0.289 109.088 108.800 -0.002 0.000 2.395 285 G HA2 0.111 4.071 3.960 0.000 0.000 0.283 285 G HA3 0.111 4.071 3.960 0.000 0.000 0.283 285 G C -0.474 174.427 174.900 0.002 0.000 1.178 285 G CA -0.395 44.704 45.100 -0.001 0.000 0.837 285 G HN -0.069 nan 8.290 nan 0.000 0.518 286 T N 2.420 116.975 114.554 0.003 0.000 2.708 286 T HA 0.164 4.514 4.350 0.000 0.000 0.271 286 T C 0.345 175.049 174.700 0.006 0.000 0.985 286 T CA 0.932 63.035 62.100 0.005 0.000 1.229 286 T CB -0.259 68.612 68.868 0.005 0.000 0.934 286 T HN 0.501 nan 8.240 nan 0.000 0.522 287 K N 1.203 121.609 120.400 0.009 0.000 2.469 287 K HA 0.746 5.066 4.320 0.000 0.000 0.268 287 K C -0.361 176.248 176.600 0.015 0.000 1.027 287 K CA -1.063 55.230 56.287 0.010 0.000 0.893 287 K CB 1.595 34.101 32.500 0.009 0.000 1.460 287 K HN 0.468 nan 8.250 nan 0.000 0.449 288 A N 0.798 123.629 122.820 0.017 0.000 2.313 288 A HA 0.282 4.602 4.320 0.000 0.000 0.261 288 A C 0.856 178.457 177.584 0.030 0.000 1.090 288 A CA -0.176 51.874 52.037 0.023 0.000 0.807 288 A CB -0.120 18.893 19.000 0.022 0.000 1.055 288 A HN 0.718 nan 8.150 nan 0.000 0.492 289 L N 0.101 121.346 121.223 0.036 0.000 2.270 289 L HA -0.047 4.293 4.340 0.000 0.000 0.210 289 L C 2.250 179.154 176.870 0.058 0.000 1.104 289 L CA 1.593 56.461 54.840 0.045 0.000 0.804 289 L CB -0.619 41.468 42.059 0.047 0.000 0.937 289 L HN 0.923 nan 8.230 nan 0.000 0.450 290 T N -3.630 110.957 114.554 0.055 0.000 3.081 290 T HA -0.033 4.317 4.350 0.000 0.000 0.250 290 T C 0.757 175.500 174.700 0.071 0.000 1.100 290 T CA -0.238 61.904 62.100 0.071 0.000 1.038 290 T CB -0.118 68.787 68.868 0.062 0.000 0.962 290 T HN 0.215 nan 8.240 nan 0.000 0.516 291 E N 2.312 122.541 120.200 0.048 0.000 2.292 291 E HA 0.205 4.555 4.350 0.000 0.000 0.265 291 E C -0.646 175.969 176.600 0.026 0.000 1.093 291 E CA -0.395 56.023 56.400 0.030 0.000 0.922 291 E CB 0.421 30.131 29.700 0.016 0.000 1.001 291 E HN 0.135 nan 8.360 nan 0.000 0.444 292 V N 7.113 127.031 119.914 0.006 0.000 2.529 292 V HA 0.074 4.194 4.120 0.000 0.000 0.292 292 V C 0.470 176.518 176.094 -0.076 0.000 1.028 292 V CA 0.392 62.664 62.300 -0.047 0.000 1.074 292 V CB 0.239 31.964 31.823 -0.164 0.000 0.958 292 V HN 0.580 nan 8.190 nan 0.000 0.481 293 I N 7.129 127.661 120.570 -0.064 0.000 2.493 293 I HA 0.343 4.514 4.170 0.000 0.000 0.279 293 I C -2.392 173.680 176.117 -0.075 0.000 1.045 293 I CA -1.838 59.425 61.300 -0.063 0.000 1.106 293 I CB 1.969 39.952 38.000 -0.028 0.000 1.216 293 I HN 0.447 nan 8.210 nan 0.000 0.459 294 P HA 0.033 nan 4.420 nan 0.000 0.271 294 P C -0.228 177.037 177.300 -0.058 0.000 1.233 294 P CA -0.262 62.772 63.100 -0.110 0.000 0.795 294 P CB 0.403 32.026 31.700 -0.127 0.000 0.936 295 L N -1.280 119.917 121.223 -0.043 0.000 2.473 295 L HA 0.508 4.848 4.340 0.000 0.000 0.268 295 L C 0.094 176.947 176.870 -0.029 0.000 1.215 295 L CA -0.353 54.472 54.840 -0.025 0.000 0.823 295 L CB -0.092 41.959 42.059 -0.014 0.000 1.099 295 L HN 0.376 nan 8.230 nan 0.000 0.483 296 T N -2.259 112.282 114.554 -0.023 0.000 2.907 296 T HA 0.348 4.698 4.350 0.000 0.000 0.292 296 T C 0.704 175.393 174.700 -0.019 0.000 1.043 296 T CA -0.796 61.291 62.100 -0.022 0.000 1.003 296 T CB 2.020 70.875 68.868 -0.021 0.000 1.084 296 T HN 0.690 nan 8.240 nan 0.000 0.483 297 E N 1.458 121.647 120.200 -0.018 0.000 2.110 297 E HA -0.295 4.056 4.350 0.000 0.000 0.225 297 E C 1.612 178.203 176.600 -0.015 0.000 1.063 297 E CA 2.172 58.562 56.400 -0.016 0.000 0.906 297 E CB -0.383 29.308 29.700 -0.015 0.000 0.795 297 E HN 0.954 nan 8.360 nan 0.000 0.479 298 E N 0.027 120.218 120.200 -0.016 0.000 2.106 298 E HA -0.088 4.262 4.350 0.000 0.000 0.192 298 E C 1.972 178.562 176.600 -0.017 0.000 0.984 298 E CA 0.818 57.208 56.400 -0.016 0.000 0.806 298 E CB -0.019 29.671 29.700 -0.016 0.000 0.750 298 E HN 0.244 nan 8.360 nan 0.000 0.458 299 A N 0.984 123.794 122.820 -0.018 0.000 1.930 299 A HA -0.217 4.103 4.320 0.000 0.000 0.217 299 A C 1.999 179.572 177.584 -0.018 0.000 1.175 299 A CA 1.735 53.761 52.037 -0.018 0.000 0.627 299 A CB -0.470 18.519 19.000 -0.017 0.000 0.815 299 A HN 0.273 nan 8.150 nan 0.000 0.443 300 E N 0.397 120.587 120.200 -0.016 0.000 2.072 300 E HA -0.128 4.222 4.350 0.000 0.000 0.191 300 E C 1.806 178.396 176.600 -0.016 0.000 0.985 300 E CA 1.298 57.690 56.400 -0.015 0.000 0.801 300 E CB -0.454 29.238 29.700 -0.013 0.000 0.750 300 E HN 0.589 nan 8.360 nan 0.000 0.452 301 L N 0.322 121.535 121.223 -0.016 0.000 2.042 301 L HA -0.151 4.189 4.340 0.000 0.000 0.210 301 L C 2.286 179.144 176.870 -0.020 0.000 1.076 301 L CA 1.384 56.215 54.840 -0.017 0.000 0.749 301 L CB -0.406 41.643 42.059 -0.015 0.000 0.893 301 L HN 0.120 nan 8.230 nan 0.000 0.432 302 E N -0.217 119.970 120.200 -0.022 0.000 2.299 302 E HA -0.088 4.262 4.350 0.000 0.000 0.193 302 E C 1.895 178.475 176.600 -0.033 0.000 0.998 302 E CA 0.503 56.887 56.400 -0.027 0.000 0.851 302 E CB -0.062 29.622 29.700 -0.026 0.000 0.795 302 E HN 0.299 nan 8.360 nan 0.000 0.492 303 L N 0.323 121.528 121.223 -0.031 0.000 2.023 303 L HA 0.049 4.389 4.340 0.000 0.000 0.205 303 L C 2.076 178.923 176.870 -0.038 0.000 1.073 303 L CA 1.941 56.759 54.840 -0.036 0.000 0.745 303 L CB -0.657 41.385 42.059 -0.027 0.000 0.900 303 L HN 0.033 nan 8.230 nan 0.000 0.435 304 A N -0.174 122.629 122.820 -0.029 0.000 1.908 304 A HA -0.202 4.119 4.320 0.000 0.000 0.218 304 A C 2.335 179.900 177.584 -0.033 0.000 1.181 304 A CA 2.374 54.395 52.037 -0.027 0.000 0.627 304 A CB -1.335 17.654 19.000 -0.019 0.000 0.818 304 A HN 0.572 nan 8.150 nan 0.000 0.445 305 E N 0.547 120.727 120.200 -0.032 0.000 2.023 305 E HA -0.282 4.068 4.350 0.000 0.000 0.196 305 E C 1.845 178.415 176.600 -0.050 0.000 1.003 305 E CA 1.766 58.145 56.400 -0.034 0.000 0.809 305 E CB -1.029 28.653 29.700 -0.029 0.000 0.755 305 E HN 0.687 nan 8.360 nan 0.000 0.449 306 N N -0.230 118.433 118.700 -0.061 0.000 2.244 306 N HA -0.116 4.624 4.740 0.000 0.000 0.183 306 N C 1.939 177.381 175.510 -0.113 0.000 1.016 306 N CA 1.194 54.189 53.050 -0.092 0.000 0.866 306 N CB -0.313 38.120 38.487 -0.090 0.000 0.980 306 N HN 0.486 nan 8.380 nan 0.000 0.430 307 R N 1.312 121.761 120.500 -0.085 0.000 2.103 307 R HA -0.137 4.203 4.340 0.000 0.000 0.242 307 R C 1.557 177.805 176.300 -0.085 0.000 1.142 307 R CA 1.628 57.678 56.100 -0.082 0.000 0.960 307 R CB 0.101 30.368 30.300 -0.055 0.000 0.858 307 R HN 0.362 nan 8.270 nan 0.000 0.439 308 E N -0.149 120.009 120.200 -0.070 0.000 2.102 308 E HA -0.075 4.275 4.350 0.000 0.000 0.190 308 E C 2.014 178.570 176.600 -0.073 0.000 0.971 308 E CA 0.556 56.922 56.400 -0.057 0.000 0.821 308 E CB -0.089 29.591 29.700 -0.033 0.000 0.777 308 E HN 0.352 nan 8.360 nan 0.000 0.460 309 I N 1.665 122.184 120.570 -0.085 0.000 2.479 309 I HA -0.286 3.884 4.170 0.000 0.000 0.258 309 I C 1.836 177.841 176.117 -0.187 0.000 1.165 309 I CA 0.900 62.146 61.300 -0.090 0.000 1.422 309 I CB 0.117 38.067 38.000 -0.082 0.000 1.087 309 I HN 0.151 nan 8.210 nan 0.000 0.441 310 L N -0.116 120.937 121.223 -0.284 0.000 2.217 310 L HA -0.168 4.172 4.340 0.000 0.000 0.211 310 L C 2.420 179.175 176.870 -0.191 0.000 1.107 310 L CA 0.986 55.534 54.840 -0.486 0.000 0.783 310 L CB -0.530 41.292 42.059 -0.396 0.000 0.919 310 L HN 0.172 nan 8.230 nan 0.000 0.442 311 K N 0.288 120.641 120.400 -0.078 0.000 2.025 311 K HA -0.089 4.231 4.320 0.000 0.000 0.207 311 K C 0.200 176.834 176.600 0.057 0.000 1.049 311 K CA 0.892 57.179 56.287 0.000 0.000 0.933 311 K CB 0.091 32.589 32.500 -0.003 0.000 0.714 311 K HN 0.078 nan 8.250 nan 0.000 0.438 312 E N 1.601 121.837 120.200 0.061 0.000 2.081 312 E HA 0.147 4.497 4.350 0.000 0.000 0.281 312 E C -2.316 174.380 176.600 0.159 0.000 0.986 312 E CA -2.256 54.198 56.400 0.090 0.000 0.796 312 E CB 0.835 30.571 29.700 0.060 0.000 1.085 312 E HN 0.121 nan 8.360 nan 0.000 0.398 313 P HA 0.010 nan 4.420 nan 0.000 0.271 313 P C 0.098 177.467 177.300 0.116 0.000 1.244 313 P CA -0.294 62.910 63.100 0.173 0.000 0.793 313 P CB 0.700 32.443 31.700 0.071 0.000 0.984 314 V N -2.046 117.910 119.914 0.070 0.000 5.513 314 V HA 0.357 4.477 4.120 0.000 0.000 0.275 314 V C 1.132 177.267 176.094 0.069 0.000 1.497 314 V CA -0.486 61.861 62.300 0.080 0.000 0.708 314 V CB -0.608 31.269 31.823 0.090 0.000 1.382 314 V HN 0.711 nan 8.190 nan 0.000 0.411 315 H N -0.255 118.829 119.070 0.023 0.000 2.660 315 H HA 0.471 5.028 4.556 0.000 0.000 0.374 315 H C 0.844 176.192 175.328 0.033 0.000 1.291 315 H CA 0.838 56.905 56.048 0.032 0.000 1.437 315 H CB 1.238 31.017 29.762 0.028 0.000 1.509 315 H HN 1.157 nan 8.280 nan 0.000 0.614 316 G N 1.342 109.436 108.800 -1.175 0.000 2.977 316 G HA2 -0.244 3.716 3.960 0.000 0.000 0.211 316 G HA3 -0.244 3.716 3.960 0.000 0.000 0.211 316 G C 0.487 175.209 174.900 -0.296 0.000 0.994 316 G CA 0.134 44.842 45.100 -0.654 0.000 0.795 316 G HN 0.662 nan 8.290 nan 0.000 0.518 317 V N -0.095 119.725 119.914 -0.158 0.000 3.297 317 V HA 0.359 4.479 4.120 0.000 0.000 0.357 317 V C 0.559 176.793 176.094 0.234 0.000 1.238 317 V CA -0.271 62.071 62.300 0.070 0.000 1.454 317 V CB -1.368 30.519 31.823 0.106 0.000 1.159 317 V HN 0.410 nan 8.190 nan 0.000 0.435 318 Y N 2.350 122.688 120.300 0.063 0.000 2.650 318 Y HA 0.403 4.954 4.550 0.000 0.000 0.343 318 Y C -0.187 175.839 175.900 0.210 0.000 1.078 318 Y CA -2.725 55.482 58.100 0.179 0.000 1.356 318 Y CB 0.060 38.658 38.460 0.229 0.000 1.204 318 Y HN 0.456 nan 8.280 nan 0.000 0.508 319 Y N 6.073 126.455 120.300 0.137 0.000 2.616 319 Y HA 0.200 4.750 4.550 0.000 0.000 0.350 319 Y C -0.100 175.710 175.900 -0.150 0.000 1.119 319 Y CA -1.117 56.969 58.100 -0.023 0.000 1.467 319 Y CB -0.284 38.261 38.460 0.141 0.000 1.287 319 Y HN 0.524 nan 8.280 nan 0.000 0.504 320 D N 8.232 128.450 120.400 -0.303 0.000 2.338 320 D HA 0.124 4.765 4.640 0.000 0.000 0.255 320 D C -1.952 174.158 176.300 -0.317 0.000 1.237 320 D CA -1.821 51.943 54.000 -0.392 0.000 0.883 320 D CB 1.700 42.208 40.800 -0.488 0.000 1.087 320 D HN 0.304 nan 8.370 nan 0.000 0.485 321 P HA -0.090 nan 4.420 nan 0.000 0.228 321 P C 1.102 178.297 177.300 -0.176 0.000 1.151 321 P CA 0.591 63.470 63.100 -0.369 0.000 0.770 321 P CB 0.424 31.961 31.700 -0.271 0.000 0.786 322 S N -1.149 114.473 115.700 -0.129 0.000 2.398 322 S HA 0.034 4.504 4.470 0.000 0.000 0.220 322 S C 0.848 175.405 174.600 -0.071 0.000 1.046 322 S CA 0.350 58.506 58.200 -0.074 0.000 0.953 322 S CB -0.401 62.771 63.200 -0.046 0.000 0.856 322 S HN -0.136 nan 8.310 nan 0.000 0.506 323 K N 3.471 123.817 120.400 -0.091 0.000 2.383 323 K HA 0.190 4.511 4.320 0.000 0.000 0.286 323 K C -0.682 175.866 176.600 -0.086 0.000 1.051 323 K CA -0.052 56.184 56.287 -0.086 0.000 0.974 323 K CB 0.072 32.508 32.500 -0.106 0.000 0.968 323 K HN 0.386 nan 8.250 nan 0.000 0.475 324 D N 3.374 123.719 120.400 -0.093 0.000 2.343 324 D HA 0.053 4.693 4.640 0.000 0.000 0.255 324 D C 0.188 176.364 176.300 -0.205 0.000 1.187 324 D CA -0.376 53.551 54.000 -0.122 0.000 0.875 324 D CB 0.664 41.398 40.800 -0.110 0.000 1.136 324 D HN 0.362 nan 8.370 nan 0.000 0.469 325 L N 2.044 123.096 121.223 -0.285 0.000 2.534 325 L HA 0.227 4.567 4.340 0.000 0.000 0.271 325 L C -0.105 176.456 176.870 -0.514 0.000 1.178 325 L CA -0.188 54.372 54.840 -0.466 0.000 0.907 325 L CB 0.212 41.836 42.059 -0.726 0.000 1.164 325 L HN 0.115 nan 8.230 nan 0.000 0.482 326 I N 3.771 123.977 120.570 -0.607 0.000 2.315 326 I HA 0.443 4.613 4.170 0.000 0.000 0.291 326 I C 0.617 176.151 176.117 -0.972 0.000 1.006 326 I CA -0.200 60.673 61.300 -0.710 0.000 1.265 326 I CB 1.233 38.838 38.000 -0.659 0.000 1.387 326 I HN 0.831 nan 8.210 nan 0.000 0.475 327 A N 6.528 128.840 122.820 -0.847 0.000 2.292 327 A HA 0.563 4.883 4.320 0.000 0.000 0.319 327 A C -0.078 177.159 177.584 -0.579 0.000 1.206 327 A CA -0.508 51.011 52.037 -0.863 0.000 0.835 327 A CB 0.917 19.068 19.000 -1.415 0.000 1.164 327 A HN 0.779 nan 8.150 nan 0.000 0.505 328 E N 3.297 123.320 120.200 -0.294 0.000 2.241 328 E HA 0.562 4.912 4.350 0.000 0.000 0.263 328 E C -1.423 175.234 176.600 0.095 0.000 0.882 328 E CA -0.428 55.944 56.400 -0.047 0.000 0.769 328 E CB 1.094 30.842 29.700 0.079 0.000 1.185 328 E HN 0.648 nan 8.360 nan 0.000 0.415 329 I N 2.590 123.246 120.570 0.143 0.000 2.607 329 I HA 0.328 4.498 4.170 0.000 0.000 0.305 329 I C -0.321 175.912 176.117 0.193 0.000 0.995 329 I CA -0.981 60.459 61.300 0.233 0.000 1.148 329 I CB 1.781 39.946 38.000 0.274 0.000 1.323 329 I HN 0.391 nan 8.210 nan 0.000 0.461 330 Q N 4.252 124.180 119.800 0.213 0.000 2.350 330 Q HA 0.225 4.565 4.340 0.000 0.000 0.255 330 Q C -0.864 175.125 176.000 -0.017 0.000 0.951 330 Q CA -0.648 55.197 55.803 0.071 0.000 0.751 330 Q CB 2.343 31.044 28.738 -0.062 0.000 1.296 330 Q HN 0.505 nan 8.270 nan 0.000 0.453 331 K N 2.038 122.383 120.400 -0.092 0.000 2.436 331 K HA -0.052 4.268 4.320 0.000 0.000 0.282 331 K C 0.240 176.549 176.600 -0.486 0.000 1.044 331 K CA 0.585 56.504 56.287 -0.613 0.000 1.028 331 K CB 0.710 32.957 32.500 -0.423 0.000 0.919 331 K HN 0.405 nan 8.250 nan 0.000 0.474 332 Q N 2.913 122.350 119.800 -0.605 0.000 2.490 332 Q HA 0.308 4.648 4.340 0.000 0.000 0.190 332 Q C 0.607 176.382 176.000 -0.377 0.000 0.969 332 Q CA 1.264 56.822 55.803 -0.407 0.000 0.844 332 Q CB -0.003 28.528 28.738 -0.344 0.000 1.050 332 Q HN 0.805 nan 8.270 nan 0.000 0.601 333 G N -0.505 108.064 108.800 -0.386 0.000 3.135 333 G HA2 0.406 4.366 3.960 0.000 0.000 0.159 333 G HA3 0.406 4.366 3.960 0.000 0.000 0.159 333 G C -1.135 173.593 174.900 -0.286 0.000 1.244 333 G CA -0.562 44.364 45.100 -0.291 0.000 0.965 333 G HN 0.199 nan 8.290 nan 0.000 0.599 334 Q N 0.249 119.932 119.800 -0.195 0.000 2.681 334 Q HA 0.465 4.805 4.340 0.000 0.000 0.222 334 Q C 0.694 176.623 176.000 -0.118 0.000 1.258 334 Q CA 0.412 56.129 55.803 -0.143 0.000 1.014 334 Q CB 0.833 29.510 28.738 -0.101 0.000 1.384 334 Q HN 1.095 nan 8.270 nan 0.000 0.570 335 G N 1.507 110.230 108.800 -0.127 0.000 2.218 335 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 335 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 335 G C 0.069 174.917 174.900 -0.087 0.000 0.994 335 G CA -0.528 44.540 45.100 -0.054 0.000 0.637 335 G HN 0.447 nan 8.290 nan 0.000 0.505 336 Q N -0.295 119.371 119.800 -0.224 0.000 2.278 336 Q HA 0.629 4.969 4.340 0.000 0.000 0.257 336 Q C -0.971 174.800 176.000 -0.381 0.000 0.928 336 Q CA -0.448 55.237 55.803 -0.197 0.000 0.932 336 Q CB 0.581 29.215 28.738 -0.174 0.000 1.221 336 Q HN 0.364 nan 8.270 nan 0.000 0.434 337 W N 1.517 122.827 121.300 0.017 0.000 2.844 337 W HA 0.618 5.278 4.660 0.000 0.000 0.340 337 W C -0.691 175.898 176.519 0.115 0.000 1.093 337 W CA -0.479 56.927 57.345 0.101 0.000 1.212 337 W CB 2.401 32.017 29.460 0.260 0.000 1.422 337 W HN 0.378 nan 8.180 nan 0.000 0.515 338 T N 2.321 117.058 114.554 0.305 0.000 2.912 338 T HA 0.554 4.905 4.350 0.000 0.000 0.299 338 T C -1.513 173.330 174.700 0.240 0.000 1.052 338 T CA -0.640 61.544 62.100 0.140 0.000 0.996 338 T CB 1.401 70.173 68.868 -0.159 0.000 1.070 338 T HN 0.296 nan 8.240 nan 0.000 0.465 339 Y N 0.075 120.446 120.300 0.118 0.000 2.615 339 Y HA 0.808 5.358 4.550 0.000 0.000 0.341 339 Y C -1.541 174.408 175.900 0.082 0.000 1.089 339 Y CA -1.469 56.687 58.100 0.094 0.000 1.049 339 Y CB 1.469 39.985 38.460 0.093 0.000 1.296 339 Y HN 0.517 nan 8.280 nan 0.000 0.470 340 Q N 2.536 122.433 119.800 0.162 0.000 2.268 340 Q HA 0.587 4.927 4.340 0.000 0.000 0.266 340 Q C -1.592 174.424 176.000 0.026 0.000 1.006 340 Q CA -0.626 55.235 55.803 0.096 0.000 0.824 340 Q CB 2.967 31.805 28.738 0.167 0.000 1.306 340 Q HN 0.715 nan 8.270 nan 0.000 0.424 341 I N 3.274 123.812 120.570 -0.053 0.000 2.337 341 I HA 0.403 4.573 4.170 0.000 0.000 0.285 341 I C -0.809 175.105 176.117 -0.338 0.000 1.041 341 I CA -0.988 60.099 61.300 -0.356 0.000 1.199 341 I CB -0.340 37.393 38.000 -0.445 0.000 1.370 341 I HN 0.620 nan 8.210 nan 0.000 0.470 342 Y N 3.350 123.468 120.300 -0.303 0.000 2.650 342 Y HA 0.582 5.132 4.550 0.000 0.000 0.331 342 Y C 0.562 176.289 175.900 -0.288 0.000 1.082 342 Y CA -1.013 56.926 58.100 -0.268 0.000 1.171 342 Y CB 0.945 39.280 38.460 -0.209 0.000 1.326 342 Y HN 0.344 nan 8.280 nan 0.000 0.513 343 Q N -0.385 119.407 119.800 -0.013 0.000 2.548 343 Q HA 0.221 4.561 4.340 0.000 0.000 0.230 343 Q C -0.424 175.602 176.000 0.045 0.000 0.899 343 Q CA 0.205 55.960 55.803 -0.080 0.000 0.936 343 Q CB 0.834 29.489 28.738 -0.138 0.000 1.114 343 Q HN 0.668 nan 8.270 nan 0.000 0.606 344 E N 1.362 121.609 120.200 0.078 0.000 2.235 344 E HA 0.363 4.713 4.350 0.000 0.000 0.265 344 E C -2.574 174.049 176.600 0.039 0.000 0.940 344 E CA -2.302 54.146 56.400 0.080 0.000 0.819 344 E CB 1.256 30.999 29.700 0.072 0.000 1.206 344 E HN -0.081 nan 8.360 nan 0.000 0.409 345 P HA 0.016 nan 4.420 nan 0.000 0.263 345 P C -0.462 176.869 177.300 0.051 0.000 1.195 345 P CA 0.435 63.423 63.100 -0.186 0.000 0.762 345 P CB -0.094 31.663 31.700 0.094 0.000 0.799 346 F N 0.513 120.252 119.950 -0.352 0.000 2.619 346 F HA -0.234 4.293 4.527 0.000 0.000 0.425 346 F C 0.818 176.516 175.800 -0.169 0.000 0.575 346 F CA 0.920 58.785 58.000 -0.225 0.000 1.289 346 F CB -1.351 37.581 39.000 -0.113 0.000 1.859 346 F HN 0.309 nan 8.300 nan 0.000 0.280 347 K N 2.404 122.810 120.400 0.010 0.000 2.403 347 K HA 0.273 4.593 4.320 0.000 0.000 0.235 347 K C -0.151 176.444 176.600 -0.008 0.000 1.142 347 K CA -0.171 56.110 56.287 -0.010 0.000 1.114 347 K CB -0.095 32.417 32.500 0.020 0.000 1.777 347 K HN 0.357 nan 8.250 nan 0.000 0.424 348 N N 0.657 119.347 118.700 -0.017 0.000 2.530 348 N HA 0.116 4.856 4.740 0.000 0.000 0.277 348 N C 0.799 176.303 175.510 -0.010 0.000 1.168 348 N CA -0.453 52.608 53.050 0.019 0.000 0.979 348 N CB 0.951 39.461 38.487 0.038 0.000 1.141 348 N HN 0.138 nan 8.380 nan 0.000 0.459 349 L N -1.447 119.764 121.223 -0.021 0.000 2.513 349 L HA 0.310 4.650 4.340 0.000 0.000 0.222 349 L C 0.898 177.909 176.870 0.235 0.000 1.096 349 L CA 0.326 55.227 54.840 0.102 0.000 0.857 349 L CB -0.222 41.897 42.059 0.099 0.000 1.026 349 L HN 0.647 nan 8.230 nan 0.000 0.469 350 K N 0.450 120.948 120.400 0.164 0.000 2.598 350 K HA 0.340 4.660 4.320 0.000 0.000 0.271 350 K C -1.428 175.214 176.600 0.071 0.000 0.947 350 K CA -0.344 56.056 56.287 0.188 0.000 0.854 350 K CB 2.109 34.849 32.500 0.401 0.000 1.401 350 K HN -0.049 nan 8.250 nan 0.000 0.415 351 T N -0.556 113.988 114.554 -0.017 0.000 2.909 351 T HA 0.855 5.205 4.350 0.000 0.000 0.299 351 T C -0.161 174.310 174.700 -0.380 0.000 1.073 351 T CA -0.507 61.466 62.100 -0.212 0.000 0.999 351 T CB 1.922 70.751 68.868 -0.064 0.000 1.098 351 T HN 0.703 nan 8.240 nan 0.000 0.477 352 G N 0.457 108.694 108.800 -0.940 0.000 2.687 352 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 352 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 352 G C -1.870 172.798 174.900 -0.385 0.000 1.420 352 G CA -1.171 43.546 45.100 -0.638 0.000 0.796 352 G HN 0.876 nan 8.290 nan 0.000 0.485 353 K N -0.208 120.215 120.400 0.037 0.000 2.640 353 K HA 0.446 4.766 4.320 0.000 0.000 0.245 353 K C -1.772 175.032 176.600 0.341 0.000 0.962 353 K CA -0.813 55.584 56.287 0.183 0.000 0.896 353 K CB 1.455 34.016 32.500 0.101 0.000 1.147 353 K HN 0.467 nan 8.250 nan 0.000 0.445 354 Y N 3.321 123.817 120.300 0.327 0.000 2.442 354 Y HA 0.419 4.969 4.550 0.000 0.000 0.330 354 Y C -0.872 175.191 175.900 0.271 0.000 1.129 354 Y CA -0.488 57.781 58.100 0.281 0.000 1.365 354 Y CB 0.946 39.565 38.460 0.265 0.000 1.233 354 Y HN 0.642 nan 8.280 nan 0.000 0.529 355 A N 5.807 128.529 122.820 -0.164 0.000 2.310 355 A HA 0.866 5.186 4.320 0.000 0.000 0.304 355 A C -0.502 176.828 177.584 -0.423 0.000 1.231 355 A CA -0.383 51.525 52.037 -0.215 0.000 0.799 355 A CB 0.349 19.325 19.000 -0.040 0.000 1.162 355 A HN 1.030 nan 8.150 nan 0.000 0.486 356 R N 2.076 122.343 120.500 -0.389 0.000 2.680 356 R HA 0.726 5.066 4.340 0.000 0.000 0.278 356 R C 0.303 176.544 176.300 -0.098 0.000 1.582 356 R CA 0.245 56.184 56.100 -0.269 0.000 1.177 356 R CB -0.438 29.640 30.300 -0.371 0.000 1.232 356 R HN 2.075 nan 8.270 nan 0.000 0.528 357 T N 1.162 115.678 114.554 -0.064 0.000 2.718 357 T HA 0.434 4.784 4.350 0.000 0.000 0.265 357 T C 0.928 175.616 174.700 -0.021 0.000 1.014 357 T CA 0.954 63.032 62.100 -0.036 0.000 1.172 357 T CB -0.225 68.627 68.868 -0.025 0.000 1.007 357 T HN 1.545 nan 8.240 nan 0.000 0.500 358 R N 1.942 122.432 120.500 -0.017 0.000 2.489 358 R HA 0.626 4.966 4.340 0.000 0.000 0.287 358 R C 1.416 177.709 176.300 -0.011 0.000 1.053 358 R CA 0.480 56.576 56.100 -0.007 0.000 1.036 358 R CB -0.108 30.184 30.300 -0.013 0.000 0.966 358 R HN 2.163 nan 8.270 nan 0.000 0.432 359 G N -0.226 108.570 108.800 -0.007 0.000 3.620 359 G HA2 0.250 4.210 3.960 0.000 0.000 0.112 359 G HA3 0.250 4.210 3.960 0.000 0.000 0.112 359 G C 1.450 176.349 174.900 -0.002 0.000 2.274 359 G CA 0.701 45.797 45.100 -0.007 0.000 1.052 359 G HN 1.458 nan 8.290 nan 0.000 0.298 360 A N 0.340 123.161 122.820 0.001 0.000 1.825 360 A HA 0.316 4.636 4.320 0.000 0.000 0.214 360 A C 1.993 179.583 177.584 0.009 0.000 1.206 360 A CA 2.946 54.988 52.037 0.007 0.000 0.609 360 A CB -1.401 17.605 19.000 0.010 0.000 0.851 360 A HN 2.021 nan 8.150 nan 0.000 0.445 361 H N -0.566 118.508 119.070 0.007 0.000 2.989 361 H HA 0.516 5.072 4.556 0.000 0.000 0.284 361 H C 1.543 176.861 175.328 -0.016 0.000 1.440 361 H CA 1.205 57.252 56.048 -0.002 0.000 1.209 361 H CB -1.658 28.107 29.762 0.005 0.000 1.453 361 H HN 0.787 nan 8.280 nan 0.000 0.550 362 T N -0.382 114.165 114.554 -0.012 0.000 2.737 362 T HA -0.114 4.236 4.350 0.000 0.000 0.269 362 T C 1.731 176.415 174.700 -0.026 0.000 1.040 362 T CA 1.299 63.392 62.100 -0.012 0.000 1.142 362 T CB -1.358 67.502 68.868 -0.013 0.000 0.861 362 T HN 1.125 nan 8.240 nan 0.000 0.456 363 N N 2.040 120.696 118.700 -0.074 0.000 2.256 363 N HA 0.122 4.862 4.740 0.000 0.000 0.277 363 N C 0.895 176.341 175.510 -0.106 0.000 1.362 363 N CA 0.484 53.448 53.050 -0.143 0.000 0.861 363 N CB -0.445 37.860 38.487 -0.304 0.000 1.136 363 N HN 0.467 nan 8.380 nan 0.000 0.492 364 D N 1.121 121.508 120.400 -0.022 0.000 2.116 364 D HA -0.146 4.495 4.640 0.000 0.000 0.193 364 D C 2.049 178.372 176.300 0.038 0.000 0.998 364 D CA 1.489 55.557 54.000 0.112 0.000 0.836 364 D CB 0.075 40.952 40.800 0.129 0.000 0.951 364 D HN 0.486 nan 8.370 nan 0.000 0.449 365 V N 0.447 120.319 119.914 -0.069 0.000 2.490 365 V HA -0.222 3.898 4.120 0.000 0.000 0.250 365 V C 2.307 178.237 176.094 -0.274 0.000 1.061 365 V CA 1.597 63.855 62.300 -0.070 0.000 1.064 365 V CB -0.458 31.354 31.823 -0.019 0.000 0.670 365 V HN 0.194 nan 8.190 nan 0.000 0.461 366 K N 0.141 120.186 120.400 -0.592 0.000 2.025 366 K HA -0.198 4.122 4.320 0.000 0.000 0.207 366 K C 2.245 178.701 176.600 -0.239 0.000 1.049 366 K CA 1.551 57.412 56.287 -0.711 0.000 0.933 366 K CB -0.127 31.934 32.500 -0.731 0.000 0.714 366 K HN 0.538 nan 8.250 nan 0.000 0.438 367 Q N 0.304 120.018 119.800 -0.143 0.000 2.079 367 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 367 Q C 2.175 177.942 176.000 -0.389 0.000 0.974 367 Q CA 1.160 56.922 55.803 -0.069 0.000 0.840 367 Q CB -0.167 28.645 28.738 0.123 0.000 0.898 367 Q HN 0.250 nan 8.270 nan 0.000 0.430 368 L N 0.604 121.491 121.223 -0.560 0.000 1.994 368 L HA -0.174 4.166 4.340 0.000 0.000 0.208 368 L C 2.376 179.082 176.870 -0.273 0.000 1.071 368 L CA 2.187 56.598 54.840 -0.715 0.000 0.745 368 L CB -1.101 40.721 42.059 -0.394 0.000 0.892 368 L HN 0.114 nan 8.230 nan 0.000 0.431 369 T N -1.077 113.509 114.554 0.052 0.000 2.759 369 T HA -0.196 4.155 4.350 0.000 0.000 0.269 369 T C 1.767 176.548 174.700 0.136 0.000 1.042 369 T CA 1.693 63.986 62.100 0.322 0.000 1.140 369 T CB -0.158 68.953 68.868 0.404 0.000 0.864 369 T HN 0.494 nan 8.240 nan 0.000 0.455 370 E N 0.288 120.467 120.200 -0.036 0.000 2.051 370 E HA -0.099 4.251 4.350 0.000 0.000 0.192 370 E C 2.519 178.831 176.600 -0.480 0.000 0.991 370 E CA 1.081 57.396 56.400 -0.143 0.000 0.799 370 E CB -0.246 29.483 29.700 0.048 0.000 0.748 370 E HN 0.541 nan 8.360 nan 0.000 0.449 371 A N 0.891 123.283 122.820 -0.714 0.000 1.908 371 A HA -0.165 4.155 4.320 0.000 0.000 0.218 371 A C 2.492 179.802 177.584 -0.457 0.000 1.181 371 A CA 1.311 52.808 52.037 -0.901 0.000 0.627 371 A CB -0.737 17.896 19.000 -0.611 0.000 0.818 371 A HN 0.135 nan 8.150 nan 0.000 0.445 372 V N 0.262 119.983 119.914 -0.322 0.000 2.380 372 V HA -0.362 3.758 4.120 0.000 0.000 0.251 372 V C 2.635 178.680 176.094 -0.081 0.000 1.063 372 V CA 2.354 64.440 62.300 -0.357 0.000 1.055 372 V CB -1.022 30.662 31.823 -0.232 0.000 0.657 372 V HN 0.673 nan 8.190 nan 0.000 0.455 373 Q N 0.099 119.881 119.800 -0.031 0.000 1.994 373 Q HA -0.215 4.125 4.340 0.000 0.000 0.198 373 Q C 2.400 178.436 176.000 0.061 0.000 0.976 373 Q CA 1.629 57.415 55.803 -0.028 0.000 0.828 373 Q CB -0.318 28.221 28.738 -0.332 0.000 0.894 373 Q HN 0.615 nan 8.270 nan 0.000 0.432 374 K N 1.313 121.634 120.400 -0.132 0.000 2.063 374 K HA -0.158 4.163 4.320 0.000 0.000 0.208 374 K C 1.981 178.488 176.600 -0.155 0.000 1.048 374 K CA 1.175 57.387 56.287 -0.126 0.000 0.928 374 K CB -0.139 32.184 32.500 -0.295 0.000 0.713 374 K HN 0.141 nan 8.250 nan 0.000 0.442 375 I N 0.884 121.307 120.570 -0.246 0.000 2.454 375 I HA -0.242 3.928 4.170 0.000 0.000 0.254 375 I C 1.865 177.937 176.117 -0.075 0.000 1.156 375 I CA 1.304 62.388 61.300 -0.360 0.000 1.433 375 I CB -0.171 37.621 38.000 -0.347 0.000 1.082 375 I HN 0.303 nan 8.210 nan 0.000 0.432 376 T N -1.203 113.430 114.554 0.131 0.000 2.901 376 T HA -0.132 4.218 4.350 0.000 0.000 0.252 376 T C 1.977 176.687 174.700 0.016 0.000 1.035 376 T CA 1.582 63.739 62.100 0.096 0.000 1.142 376 T CB -0.212 68.745 68.868 0.148 0.000 0.869 376 T HN 0.346 nan 8.240 nan 0.000 0.442 377 T N 2.479 117.160 114.554 0.211 0.000 2.685 377 T HA -0.239 4.112 4.350 0.000 0.000 0.268 377 T C 1.913 176.708 174.700 0.158 0.000 1.034 377 T CA 2.259 64.543 62.100 0.308 0.000 1.149 377 T CB -0.337 68.811 68.868 0.467 0.000 0.860 377 T HN 0.752 nan 8.240 nan 0.000 0.449 378 E N 0.224 120.472 120.200 0.080 0.000 2.072 378 E HA -0.030 4.320 4.350 0.000 0.000 0.190 378 E C 2.492 179.128 176.600 0.060 0.000 0.982 378 E CA 1.279 57.731 56.400 0.088 0.000 0.803 378 E CB -0.622 28.872 29.700 -0.343 0.000 0.755 378 E HN 0.422 nan 8.360 nan 0.000 0.453 379 S N 1.212 116.950 115.700 0.064 0.000 2.392 379 S HA -0.171 4.299 4.470 0.000 0.000 0.232 379 S C 1.964 176.574 174.600 0.017 0.000 1.041 379 S CA 1.376 59.698 58.200 0.205 0.000 1.026 379 S CB -0.345 62.884 63.200 0.049 0.000 0.845 379 S HN 0.268 nan 8.310 nan 0.000 0.465 380 I N 0.704 121.172 120.570 -0.170 0.000 2.252 380 I HA -0.124 4.046 4.170 0.000 0.000 0.245 380 I C 2.100 178.028 176.117 -0.315 0.000 1.102 380 I CA 0.876 61.947 61.300 -0.382 0.000 1.385 380 I CB -0.360 37.351 38.000 -0.482 0.000 1.064 380 I HN 0.166 nan 8.210 nan 0.000 0.414 381 V N 1.009 120.802 119.914 -0.202 0.000 2.427 381 V HA -0.229 3.891 4.120 0.000 0.000 0.248 381 V C 2.141 178.183 176.094 -0.086 0.000 1.051 381 V CA 1.740 63.988 62.300 -0.088 0.000 1.048 381 V CB -0.256 31.594 31.823 0.045 0.000 0.666 381 V HN 0.334 nan 8.190 nan 0.000 0.456 382 I N -2.173 118.224 120.570 -0.288 0.000 2.628 382 I HA -0.053 4.117 4.170 0.000 0.000 0.255 382 I C 2.123 177.726 176.117 -0.855 0.000 1.119 382 I CA 1.109 62.032 61.300 -0.628 0.000 1.448 382 I CB -0.113 37.218 38.000 -1.114 0.000 1.133 382 I HN 0.362 nan 8.210 nan 0.000 0.438 383 W N 0.379 121.435 121.300 -0.407 0.000 2.915 383 W HA 0.321 4.981 4.660 0.000 0.000 0.276 383 W C 1.514 177.705 176.519 -0.546 0.000 1.215 383 W CA 0.782 57.883 57.345 -0.406 0.000 1.514 383 W CB -0.004 29.195 29.460 -0.436 0.000 1.017 383 W HN 0.313 nan 8.180 nan 0.000 0.598 384 G N 2.254 110.734 108.800 -0.533 0.000 2.143 384 G HA2 -0.298 3.663 3.960 0.000 0.000 0.248 384 G HA3 -0.298 3.663 3.960 0.000 0.000 0.248 384 G C 0.075 174.732 174.900 -0.406 0.000 0.991 384 G CA 0.817 45.575 45.100 -0.570 0.000 0.689 384 G HN 0.353 nan 8.290 nan 0.000 0.522 385 K N -0.812 119.417 120.400 -0.285 0.000 2.532 385 K HA 0.675 4.995 4.320 0.000 0.000 0.265 385 K C -0.262 176.212 176.600 -0.211 0.000 0.948 385 K CA -0.490 55.661 56.287 -0.226 0.000 0.842 385 K CB 1.171 33.638 32.500 -0.054 0.000 1.392 385 K HN 0.330 nan 8.250 nan 0.000 0.436 386 T N 0.393 114.848 114.554 -0.166 0.000 2.779 386 T HA 0.271 4.621 4.350 0.000 0.000 0.296 386 T C -2.134 172.468 174.700 -0.163 0.000 0.938 386 T CA -1.421 60.586 62.100 -0.155 0.000 1.119 386 T CB 0.127 68.949 68.868 -0.078 0.000 0.891 386 T HN 0.345 nan 8.240 nan 0.000 0.526 387 P HA 0.278 nan 4.420 nan 0.000 0.274 387 P C -0.313 176.792 177.300 -0.325 0.000 1.237 387 P CA -0.689 62.174 63.100 -0.395 0.000 0.793 387 P CB 0.647 31.965 31.700 -0.636 0.000 0.977 388 K N 1.848 122.041 120.400 -0.346 0.000 2.276 388 K HA 0.298 4.618 4.320 0.000 0.000 0.285 388 K C -0.595 175.833 176.600 -0.287 0.000 1.062 388 K CA -0.291 55.861 56.287 -0.226 0.000 0.918 388 K CB -0.055 32.322 32.500 -0.205 0.000 1.055 388 K HN 0.308 nan 8.250 nan 0.000 0.477 389 F N 2.775 122.601 119.950 -0.206 0.000 2.385 389 F HA 0.258 4.785 4.527 0.000 0.000 0.336 389 F C 0.481 176.136 175.800 -0.241 0.000 1.100 389 F CA -0.266 57.607 58.000 -0.212 0.000 1.116 389 F CB 1.218 40.108 39.000 -0.184 0.000 1.166 389 F HN 0.191 nan 8.300 nan 0.000 0.511 390 K N 5.461 125.852 120.400 -0.016 0.000 2.464 390 K HA 0.466 4.786 4.320 0.000 0.000 0.252 390 K C -1.366 175.199 176.600 -0.058 0.000 1.000 390 K CA -0.407 55.832 56.287 -0.080 0.000 0.951 390 K CB 1.245 33.712 32.500 -0.056 0.000 1.183 390 K HN 0.469 nan 8.250 nan 0.000 0.445 391 L N 4.239 125.353 121.223 -0.182 0.000 2.289 391 L HA 0.367 4.708 4.340 0.000 0.000 0.285 391 L C -1.891 174.963 176.870 -0.027 0.000 1.049 391 L CA -2.155 52.586 54.840 -0.165 0.000 0.804 391 L CB 0.966 42.746 42.059 -0.465 0.000 1.195 391 L HN 0.354 nan 8.230 nan 0.000 0.428 392 P HA 0.234 nan 4.420 nan 0.000 0.230 392 P C -0.684 176.685 177.300 0.116 0.000 1.791 392 P CA 0.196 63.353 63.100 0.095 0.000 1.020 392 P CB 0.336 32.111 31.700 0.125 0.000 1.977 393 I N -0.705 119.938 120.570 0.123 0.000 3.006 393 I HA 0.263 4.433 4.170 0.000 0.000 0.306 393 I C -0.601 175.576 176.117 0.100 0.000 1.250 393 I CA -1.071 60.310 61.300 0.135 0.000 0.996 393 I CB 2.714 40.820 38.000 0.176 0.000 1.261 393 I HN -0.111 nan 8.210 nan 0.000 0.442 394 Q N 5.089 124.915 119.800 0.043 0.000 2.297 394 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 394 Q C 0.810 176.658 176.000 -0.252 0.000 1.006 394 Q CA 0.273 56.050 55.803 -0.042 0.000 0.896 394 Q CB 1.266 30.008 28.738 0.007 0.000 1.186 394 Q HN 0.740 nan 8.270 nan 0.000 0.392 395 K N 3.690 123.803 120.400 -0.479 0.000 2.015 395 K HA -0.284 4.036 4.320 0.000 0.000 0.216 395 K C 1.081 177.329 176.600 -0.587 0.000 1.052 395 K CA 2.335 57.982 56.287 -1.067 0.000 0.937 395 K CB 0.159 32.319 32.500 -0.567 0.000 0.719 395 K HN 0.515 nan 8.250 nan 0.000 0.446 396 E N -0.120 119.966 120.200 -0.190 0.000 2.077 396 E HA -0.116 4.234 4.350 0.000 0.000 0.193 396 E C 2.008 178.652 176.600 0.075 0.000 0.989 396 E CA 1.878 58.303 56.400 0.043 0.000 0.800 396 E CB -0.316 29.472 29.700 0.146 0.000 0.746 396 E HN 0.400 nan 8.360 nan 0.000 0.452 397 T N 0.409 115.009 114.554 0.076 0.000 2.777 397 T HA -0.161 4.189 4.350 0.000 0.000 0.266 397 T C 1.321 176.169 174.700 0.246 0.000 1.040 397 T CA 1.122 63.351 62.100 0.215 0.000 1.141 397 T CB -0.359 68.604 68.868 0.159 0.000 0.868 397 T HN 0.420 nan 8.240 nan 0.000 0.444 398 W N 2.305 123.547 121.300 -0.096 0.000 2.354 398 W HA -0.133 4.527 4.660 0.000 0.000 0.315 398 W C 1.767 178.235 176.519 -0.084 0.000 1.206 398 W CA 1.114 58.384 57.345 -0.125 0.000 1.290 398 W CB -0.176 29.119 29.460 -0.274 0.000 1.152 398 W HN 0.195 nan 8.180 nan 0.000 0.489 399 E N 0.016 120.026 120.200 -0.317 0.000 2.209 399 E HA -0.172 4.178 4.350 0.000 0.000 0.196 399 E C 1.982 178.408 176.600 -0.289 0.000 0.993 399 E CA 2.020 58.171 56.400 -0.415 0.000 0.819 399 E CB -0.648 28.427 29.700 -1.041 0.000 0.745 399 E HN 0.307 nan 8.360 nan 0.000 0.477 400 T N -0.982 113.451 114.554 -0.202 0.000 2.978 400 T HA -0.077 4.273 4.350 0.000 0.000 0.262 400 T C 0.966 175.257 174.700 -0.682 0.000 1.063 400 T CA 0.785 62.706 62.100 -0.298 0.000 1.140 400 T CB -0.131 68.612 68.868 -0.208 0.000 0.886 400 T HN 0.298 nan 8.240 nan 0.000 0.470 401 W N 0.415 121.599 121.300 -0.192 0.000 2.870 401 W HA 0.347 5.007 4.660 0.000 0.000 0.358 401 W C 1.694 178.039 176.519 -0.290 0.000 1.043 401 W CA -1.543 55.696 57.345 -0.176 0.000 1.692 401 W CB -0.011 29.482 29.460 0.055 0.000 1.100 401 W HN 0.328 nan 8.180 nan 0.000 0.557 402 W N -0.194 120.727 121.300 -0.632 0.000 2.436 402 W HA -0.037 4.623 4.660 0.000 0.000 0.284 402 W C 1.464 177.677 176.519 -0.509 0.000 1.225 402 W CA 1.690 58.466 57.345 -0.948 0.000 1.271 402 W CB -1.570 26.633 29.460 -2.096 0.000 1.114 402 W HN -0.106 nan 8.180 nan 0.000 0.559 403 T N 0.693 114.502 114.554 -1.241 0.000 3.085 403 T HA -0.143 4.207 4.350 0.000 0.000 0.263 403 T C 1.579 176.004 174.700 -0.458 0.000 1.127 403 T CA 1.711 63.178 62.100 -1.055 0.000 1.103 403 T CB -0.183 68.033 68.868 -1.087 0.000 0.921 403 T HN 0.130 nan 8.240 nan 0.000 0.510 404 E N -0.104 119.813 120.200 -0.472 0.000 2.158 404 E HA -0.000 4.350 4.350 0.000 0.000 0.191 404 E C 0.659 176.924 176.600 -0.559 0.000 0.982 404 E CA 1.167 57.243 56.400 -0.540 0.000 0.823 404 E CB -0.158 29.090 29.700 -0.753 0.000 0.766 404 E HN 0.798 nan 8.360 nan 0.000 0.468 405 Y N -1.795 118.509 120.300 0.008 0.000 2.500 405 Y HA 0.240 4.790 4.550 0.000 0.000 0.246 405 Y C 0.168 176.112 175.900 0.073 0.000 1.146 405 Y CA -0.801 57.319 58.100 0.034 0.000 1.230 405 Y CB -0.063 38.432 38.460 0.058 0.000 1.214 405 Y HN 0.030 nan 8.280 nan 0.000 0.526 406 W N 3.396 124.671 121.300 -0.042 0.000 2.266 406 W HA 0.194 4.854 4.660 0.000 0.000 0.317 406 W C 0.272 176.707 176.519 -0.140 0.000 1.310 406 W CA 0.325 57.631 57.345 -0.066 0.000 1.207 406 W CB 0.945 30.354 29.460 -0.085 0.000 1.199 406 W HN 0.109 nan 8.180 nan 0.000 0.544 407 Q N 3.937 123.411 119.800 -0.543 0.000 2.086 407 Q HA 0.252 4.592 4.340 0.000 0.000 0.220 407 Q C -0.196 175.375 176.000 -0.715 0.000 0.792 407 Q CA -0.135 55.372 55.803 -0.493 0.000 1.062 407 Q CB 0.712 29.218 28.738 -0.387 0.000 1.198 407 Q HN 0.431 nan 8.270 nan 0.000 0.466 408 A N -0.530 121.565 122.820 -1.208 0.000 2.256 408 A HA 0.478 4.798 4.320 0.000 0.000 0.318 408 A C 0.940 178.140 177.584 -0.640 0.000 1.103 408 A CA 0.030 51.345 52.037 -1.203 0.000 0.860 408 A CB 0.811 18.641 19.000 -1.950 0.000 1.182 408 A HN 0.325 nan 8.150 nan 0.000 0.501 409 T N -2.595 111.581 114.554 -0.631 0.000 3.015 409 T HA 0.168 4.518 4.350 0.000 0.000 0.250 409 T C 0.493 175.184 174.700 -0.015 0.000 1.057 409 T CA 0.038 61.997 62.100 -0.235 0.000 1.066 409 T CB -0.177 68.587 68.868 -0.174 0.000 0.959 409 T HN 0.730 nan 8.240 nan 0.000 0.488 410 W N 0.916 122.348 121.300 0.221 0.000 2.578 410 W HA 0.764 5.424 4.660 0.000 0.000 0.364 410 W C -1.154 175.612 176.519 0.412 0.000 1.144 410 W CA -1.787 55.710 57.345 0.253 0.000 1.242 410 W CB 0.678 30.258 29.460 0.200 0.000 1.382 410 W HN -0.104 nan 8.180 nan 0.000 0.625 411 I N 3.323 124.255 120.570 0.602 0.000 2.476 411 I HA 0.178 4.348 4.170 0.000 0.000 0.281 411 I C -2.103 174.043 176.117 0.048 0.000 1.040 411 I CA -2.262 59.202 61.300 0.274 0.000 1.094 411 I CB 1.686 39.617 38.000 -0.114 0.000 1.219 411 I HN -0.099 nan 8.210 nan 0.000 0.450 412 P HA 0.034 nan 4.420 nan 0.000 0.269 412 P C -0.402 176.673 177.300 -0.374 0.000 1.209 412 P CA -0.055 63.065 63.100 0.032 0.000 0.776 412 P CB 0.874 32.733 31.700 0.266 0.000 0.876 413 E N 1.920 121.971 120.200 -0.249 0.000 2.344 413 E HA 0.115 4.465 4.350 0.000 0.000 0.270 413 E C -0.479 175.971 176.600 -0.250 0.000 1.021 413 E CA 0.467 56.643 56.400 -0.374 0.000 0.887 413 E CB 0.338 29.919 29.700 -0.199 0.000 0.997 413 E HN 0.422 nan 8.360 nan 0.000 0.429 414 W N 1.785 122.933 121.300 -0.253 0.000 3.033 414 W HA 0.537 5.198 4.660 0.000 0.000 0.336 414 W C -0.786 175.389 176.519 -0.573 0.000 1.173 414 W CA -1.400 55.683 57.345 -0.437 0.000 1.185 414 W CB 0.124 29.159 29.460 -0.708 0.000 1.425 414 W HN 0.396 nan 8.180 nan 0.000 0.536 415 E N 0.595 120.582 120.200 -0.354 0.000 2.408 415 E HA 0.733 5.083 4.350 0.000 0.000 0.275 415 E C -1.840 174.342 176.600 -0.696 0.000 0.935 415 E CA -1.052 55.051 56.400 -0.495 0.000 0.775 415 E CB 2.273 31.879 29.700 -0.156 0.000 1.277 415 E HN 0.239 nan 8.360 nan 0.000 0.455 416 F N 1.043 120.957 119.950 -0.061 0.000 2.427 416 F HA 0.385 4.912 4.527 0.000 0.000 0.346 416 F C 0.178 175.956 175.800 -0.037 0.000 1.120 416 F CA -1.161 56.784 58.000 -0.091 0.000 1.033 416 F CB 1.745 40.685 39.000 -0.100 0.000 1.126 416 F HN 0.366 nan 8.300 nan 0.000 0.462 417 V N 0.374 120.348 119.914 0.099 0.000 2.607 417 V HA 0.419 4.539 4.120 0.000 0.000 0.289 417 V C -0.104 176.041 176.094 0.085 0.000 1.053 417 V CA -0.562 61.781 62.300 0.072 0.000 0.996 417 V CB 1.434 33.278 31.823 0.036 0.000 0.995 417 V HN 0.934 nan 8.190 nan 0.000 0.476 418 N N 1.870 120.612 118.700 0.069 0.000 2.610 418 N HA 0.338 5.078 4.740 0.000 0.000 0.307 418 N C -0.834 174.703 175.510 0.045 0.000 1.813 418 N CA -0.118 52.968 53.050 0.059 0.000 0.901 418 N CB 0.937 39.461 38.487 0.062 0.000 1.354 418 N HN 0.872 nan 8.380 nan 0.000 0.491 419 T N 1.213 115.790 114.554 0.038 0.000 3.032 419 T HA 0.284 4.634 4.350 0.000 0.000 0.312 419 T C -2.692 172.020 174.700 0.021 0.000 1.078 419 T CA -0.828 61.290 62.100 0.030 0.000 1.028 419 T CB 2.408 71.295 68.868 0.031 0.000 1.091 419 T HN 0.042 nan 8.240 nan 0.000 0.457 420 P HA 0.148 nan 4.420 nan 0.000 0.256 420 P C -2.545 174.754 177.300 -0.000 0.000 1.173 420 P CA -0.790 62.315 63.100 0.009 0.000 0.768 420 P CB -0.431 31.278 31.700 0.015 0.000 0.758 421 P HA 0.192 nan 4.420 nan 0.000 0.287 421 P C 0.822 178.092 177.300 -0.050 0.000 1.281 421 P CA -0.374 62.701 63.100 -0.043 0.000 0.781 421 P CB 1.238 32.910 31.700 -0.047 0.000 0.903 422 L N 2.751 123.929 121.223 -0.074 0.000 2.376 422 L HA -0.082 4.258 4.340 0.000 0.000 0.219 422 L C 2.011 178.820 176.870 -0.101 0.000 1.133 422 L CA 0.571 55.369 54.840 -0.069 0.000 0.816 422 L CB -0.482 41.518 42.059 -0.099 0.000 0.933 422 L HN 0.167 nan 8.230 nan 0.000 0.449 423 V N -0.666 119.169 119.914 -0.132 0.000 3.241 423 V HA -0.180 3.940 4.120 0.000 0.000 0.269 423 V C 1.590 177.655 176.094 -0.047 0.000 1.151 423 V CA 0.865 63.126 62.300 -0.065 0.000 1.158 423 V CB -0.873 30.903 31.823 -0.078 0.000 0.764 423 V HN 0.353 nan 8.190 nan 0.000 0.508 424 K N 1.767 122.130 120.400 -0.061 0.000 2.199 424 K HA 0.180 4.501 4.320 0.000 0.000 0.226 424 K C -0.328 176.250 176.600 -0.036 0.000 1.237 424 K CA 0.063 56.296 56.287 -0.090 0.000 1.170 424 K CB -0.479 31.966 32.500 -0.092 0.000 1.418 424 K HN 0.411 nan 8.250 nan 0.000 0.255 425 L N 0.565 121.806 121.223 0.031 0.000 2.293 425 L HA 0.303 4.643 4.340 0.000 0.000 0.264 425 L C 1.527 178.536 176.870 0.231 0.000 1.029 425 L CA -1.223 53.764 54.840 0.245 0.000 0.897 425 L CB 0.474 42.818 42.059 0.475 0.000 1.497 425 L HN 0.547 nan 8.230 nan 0.000 0.495 426 W N -0.101 121.232 121.300 0.055 0.000 2.341 426 W HA -0.209 4.451 4.660 0.000 0.000 0.283 426 W C 1.074 177.629 176.519 0.061 0.000 1.215 426 W CA 0.624 57.992 57.345 0.039 0.000 1.211 426 W CB -0.190 29.301 29.460 0.052 0.000 1.131 426 W HN 0.446 nan 8.180 nan 0.000 0.552 427 Y N 0.000 120.434 120.300 0.223 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 427 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758