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 3pfw_1_O DATA FIRST_RESID 74 DATA SEQUENCE RELTVGINGF GRIGRLVLRA CMEKGVKVVA VNDPFIDPEY MVYMFKYDST DATA SEQUENCE HGRYKGSVEF RNGQLVVDNH EISVYQCKEP KQIPWRAVGS PYVVESTGVY DATA SEQUENCE LSIQAASDHI SAGAQRVVIS APSPDAPMFV MGVNENDYNP GSMNIVSNAS DATA SEQUENCE CTTNCLAPLA KVIHERFGIV EGLMTTVHSY TATQKTVDGP SRKAWRDGRG DATA SEQUENCE AHQNIIPAST GAAKAVTKVI PELKGKLTGM AFRVPTPDVS VVDLTCRLAQ DATA SEQUENCE PAPYSAIKEA VKAAAKGPMA GILAYTEDEV VSTDFLGDTH SSIFDAKAGI DATA SEQUENCE ALNDNFVKLI SWYDNEYGYS HRVVDLLRYM FSRDAE 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 74 R HA 0.000 nan 4.340 nan 0.000 0.208 74 R C 0.000 176.455 176.300 0.258 0.000 0.893 74 R CA 0.000 56.203 56.100 0.172 0.000 0.921 74 R CB 0.000 30.353 30.300 0.089 0.000 0.687 75 E N 0.856 121.124 120.200 0.114 0.000 2.312 75 E HA 0.681 5.047 4.350 0.026 0.000 0.267 75 E C -0.956 175.240 176.600 -0.674 0.000 0.894 75 E CA -1.109 55.183 56.400 -0.179 0.000 0.773 75 E CB 2.128 31.745 29.700 -0.139 0.000 1.241 75 E HN 0.239 nan 8.360 nan 0.000 0.432 76 L N 2.750 123.175 121.223 -1.330 0.000 2.534 76 L HA 0.195 4.551 4.340 0.026 0.000 0.271 76 L C -0.505 176.021 176.870 -0.573 0.000 1.178 76 L CA 0.886 54.955 54.840 -1.286 0.000 0.907 76 L CB 0.344 41.690 42.059 -1.187 0.000 1.164 76 L HN 0.776 nan 8.230 nan 0.000 0.482 77 T N 2.608 116.932 114.554 -0.383 0.000 2.863 77 T HA 0.792 5.158 4.350 0.026 0.000 0.285 77 T C -0.549 174.072 174.700 -0.132 0.000 1.009 77 T CA -0.826 61.162 62.100 -0.187 0.000 0.989 77 T CB 1.622 70.445 68.868 -0.074 0.000 1.004 77 T HN 0.334 nan 8.240 nan 0.000 0.455 78 V N 1.389 121.238 119.914 -0.108 0.000 2.735 78 V HA 0.859 4.994 4.120 0.026 0.000 0.310 78 V C 0.581 176.639 176.094 -0.060 0.000 1.061 78 V CA -0.706 61.539 62.300 -0.092 0.000 0.913 78 V CB 2.076 33.829 31.823 -0.116 0.000 1.005 78 V HN 1.305 nan 8.190 nan 0.000 0.428 79 G N 3.274 111.998 108.800 -0.126 0.000 2.452 79 G HA2 0.784 4.759 3.960 0.026 0.000 0.324 79 G HA3 0.784 4.759 3.960 0.026 0.000 0.324 79 G C -1.184 173.686 174.900 -0.050 0.000 1.214 79 G CA -0.583 44.495 45.100 -0.037 0.000 0.947 79 G HN 0.591 nan 8.290 nan 0.000 0.478 80 I N 1.522 122.184 120.570 0.152 0.000 2.406 80 I HA 0.245 4.431 4.170 0.026 0.000 0.290 80 I C -0.681 175.611 176.117 0.292 0.000 0.999 80 I CA -0.932 60.463 61.300 0.159 0.000 1.124 80 I CB 2.195 40.296 38.000 0.168 0.000 1.289 80 I HN 0.326 nan 8.210 nan 0.000 0.441 81 N N 4.834 123.697 118.700 0.272 0.000 2.469 81 N HA 0.593 5.348 4.740 0.026 0.000 0.253 81 N C -0.329 175.354 175.510 0.288 0.000 0.970 81 N CA 0.057 53.312 53.050 0.341 0.000 0.940 81 N CB 1.384 40.135 38.487 0.440 0.000 1.128 81 N HN 0.858 nan 8.380 nan 0.000 0.503 82 G N 3.048 112.016 108.800 0.280 0.000 3.081 82 G HA2 -0.192 3.784 3.960 0.026 0.000 0.603 82 G HA3 -0.192 3.784 3.960 0.026 0.000 0.603 82 G C -0.818 174.264 174.900 0.303 0.000 1.106 82 G CA -0.736 44.529 45.100 0.275 0.000 1.001 82 G HN 0.501 nan 8.290 nan 0.000 0.445 83 F N 3.954 123.969 119.950 0.107 0.000 2.759 83 F HA 0.552 5.094 4.527 0.024 0.000 0.322 83 F C 1.100 176.950 175.800 0.083 0.000 1.199 83 F CA -0.129 57.916 58.000 0.075 0.000 1.272 83 F CB -0.064 38.959 39.000 0.037 0.000 1.467 83 F HN 0.622 nan 8.300 nan 0.000 0.561 84 G N 1.318 110.150 108.800 0.054 0.000 2.641 84 G HA2 0.173 4.148 3.960 0.026 0.000 0.239 84 G HA3 0.173 4.148 3.960 0.026 0.000 0.239 84 G C 0.982 175.854 174.900 -0.046 0.000 1.402 84 G CA -0.430 44.682 45.100 0.020 0.000 1.046 84 G HN 0.146 nan 8.290 nan 0.000 0.565 85 R N -0.744 119.768 120.500 0.020 0.000 2.094 85 R HA -0.089 4.267 4.340 0.026 0.000 0.239 85 R C 2.405 178.725 176.300 0.034 0.000 1.137 85 R CA 0.984 57.108 56.100 0.040 0.000 0.943 85 R CB -0.998 29.357 30.300 0.092 0.000 0.850 85 R HN 0.403 nan 8.270 nan 0.000 0.433 86 I N -0.077 120.531 120.570 0.063 0.000 2.233 86 I HA -0.086 4.099 4.170 0.026 0.000 0.243 86 I C 2.454 178.595 176.117 0.040 0.000 1.093 86 I CA 1.481 62.833 61.300 0.086 0.000 1.380 86 I CB -1.868 36.224 38.000 0.154 0.000 1.067 86 I HN 0.220 nan 8.210 nan 0.000 0.413 87 G N 1.056 109.881 108.800 0.041 0.000 2.476 87 G HA2 -0.258 3.718 3.960 0.026 0.000 0.218 87 G HA3 -0.258 3.718 3.960 0.026 0.000 0.218 87 G C 1.894 176.761 174.900 -0.055 0.000 1.164 87 G CA 0.500 45.633 45.100 0.056 0.000 0.768 87 G HN 0.324 nan 8.290 nan 0.000 0.560 88 R N -0.264 120.052 120.500 -0.306 0.000 2.075 88 R HA 0.118 4.474 4.340 0.026 0.000 0.232 88 R C 2.620 178.897 176.300 -0.039 0.000 1.126 88 R CA 0.818 56.685 56.100 -0.388 0.000 0.963 88 R CB -0.441 29.536 30.300 -0.539 0.000 0.858 88 R HN 0.343 nan 8.270 nan 0.000 0.435 89 L N 0.314 121.491 121.223 -0.076 0.000 2.217 89 L HA -0.085 4.270 4.340 0.026 0.000 0.211 89 L C 2.299 179.049 176.870 -0.200 0.000 1.107 89 L CA 0.466 55.224 54.840 -0.136 0.000 0.783 89 L CB -0.234 41.724 42.059 -0.168 0.000 0.919 89 L HN -0.003 nan 8.230 nan 0.000 0.442 90 V N -0.012 119.831 119.914 -0.118 0.000 2.358 90 V HA -0.272 3.863 4.120 0.026 0.000 0.246 90 V C 2.384 178.421 176.094 -0.097 0.000 1.047 90 V CA 1.487 63.706 62.300 -0.134 0.000 1.035 90 V CB -0.305 31.483 31.823 -0.059 0.000 0.658 90 V HN 0.311 nan 8.190 nan 0.000 0.452 91 L N 0.381 121.609 121.223 0.009 0.000 2.012 91 L HA -0.162 4.194 4.340 0.026 0.000 0.210 91 L C 2.576 179.504 176.870 0.097 0.000 1.073 91 L CA 1.933 56.795 54.840 0.037 0.000 0.748 91 L CB -0.811 41.275 42.059 0.045 0.000 0.891 91 L HN 0.199 nan 8.230 nan 0.000 0.431 92 R N -0.518 120.097 120.500 0.192 0.000 2.083 92 R HA -0.177 4.179 4.340 0.026 0.000 0.237 92 R C 2.223 178.518 176.300 -0.009 0.000 1.137 92 R CA 1.508 57.718 56.100 0.184 0.000 0.951 92 R CB -0.821 29.547 30.300 0.113 0.000 0.851 92 R HN 0.549 nan 8.270 nan 0.000 0.434 93 A N 0.790 123.441 122.820 -0.281 0.000 1.883 93 A HA -0.210 4.125 4.320 0.026 0.000 0.217 93 A C 2.493 179.921 177.584 -0.260 0.000 1.186 93 A CA 1.647 53.358 52.037 -0.543 0.000 0.624 93 A CB -0.944 17.463 19.000 -0.988 0.000 0.822 93 A HN 0.479 nan 8.150 nan 0.000 0.444 94 C N -0.848 118.340 119.300 -0.187 0.000 2.413 94 C HA -0.149 4.326 4.460 0.026 0.000 0.276 94 C C 2.923 177.854 174.990 -0.098 0.000 1.248 94 C CA 1.418 60.353 59.018 -0.138 0.000 1.742 94 C CB -1.065 26.594 27.740 -0.136 0.000 2.017 94 C HN 0.585 nan 8.230 nan 0.000 0.481 95 M N 0.548 120.124 119.600 -0.039 0.000 2.086 95 M HA -0.118 4.378 4.480 0.026 0.000 0.261 95 M C 1.944 178.267 176.300 0.037 0.000 1.067 95 M CA 1.573 56.877 55.300 0.007 0.000 1.116 95 M CB -1.602 31.104 32.600 0.177 0.000 1.348 95 M HN 0.481 nan 8.290 nan 0.000 0.407 96 E N 0.025 120.262 120.200 0.062 0.000 2.204 96 E HA -0.144 4.222 4.350 0.026 0.000 0.195 96 E C 1.457 178.087 176.600 0.050 0.000 0.990 96 E CA 0.918 57.367 56.400 0.082 0.000 0.821 96 E CB 0.018 29.806 29.700 0.146 0.000 0.750 96 E HN 0.456 nan 8.360 nan 0.000 0.477 97 K N -0.765 119.640 120.400 0.007 0.000 2.373 97 K HA 0.129 4.465 4.320 0.026 0.000 0.202 97 K C 0.412 176.993 176.600 -0.032 0.000 1.025 97 K CA 0.352 56.638 56.287 -0.003 0.000 1.115 97 K CB 1.198 33.691 32.500 -0.010 0.000 0.858 97 K HN 0.178 nan 8.250 nan 0.000 0.525 98 G N 1.554 110.327 108.800 -0.044 0.000 2.221 98 G HA2 -0.225 3.751 3.960 0.026 0.000 0.265 98 G HA3 -0.225 3.751 3.960 0.026 0.000 0.265 98 G C -0.108 174.731 174.900 -0.103 0.000 1.041 98 G CA 0.020 45.084 45.100 -0.061 0.000 0.807 98 G HN 0.132 nan 8.290 nan 0.000 0.502 99 V N 0.138 119.972 119.914 -0.134 0.000 2.427 99 V HA 0.405 4.541 4.120 0.026 0.000 0.286 99 V C 0.816 176.799 176.094 -0.185 0.000 1.034 99 V CA -0.780 61.419 62.300 -0.168 0.000 0.893 99 V CB 1.794 33.512 31.823 -0.174 0.000 0.982 99 V HN 0.365 nan 8.190 nan 0.000 0.452 100 K N 3.781 124.070 120.400 -0.184 0.000 2.349 100 K HA 0.405 4.741 4.320 0.026 0.000 0.289 100 K C -0.861 175.653 176.600 -0.143 0.000 1.064 100 K CA -0.245 55.949 56.287 -0.156 0.000 0.947 100 K CB 0.853 33.284 32.500 -0.115 0.000 1.007 100 K HN 0.513 nan 8.250 nan 0.000 0.478 101 V N 6.123 125.956 119.914 -0.136 0.000 2.383 101 V HA 0.061 4.197 4.120 0.026 0.000 0.275 101 V C 0.948 176.998 176.094 -0.073 0.000 1.036 101 V CA -0.394 61.844 62.300 -0.103 0.000 0.889 101 V CB 1.279 33.032 31.823 -0.117 0.000 0.985 101 V HN 0.768 nan 8.190 nan 0.000 0.459 102 V N 1.800 121.696 119.914 -0.030 0.000 3.621 102 V HA 0.769 4.905 4.120 0.026 0.000 0.263 102 V C 0.568 176.665 176.094 0.004 0.000 1.272 102 V CA 0.690 62.989 62.300 -0.001 0.000 1.080 102 V CB 0.156 32.002 31.823 0.039 0.000 0.816 102 V HN 0.911 nan 8.190 nan 0.000 0.451 103 A N -0.443 122.401 122.820 0.040 0.000 2.604 103 A HA 0.792 5.128 4.320 0.026 0.000 0.295 103 A C -1.322 176.279 177.584 0.028 0.000 1.067 103 A CA -0.370 51.659 52.037 -0.013 0.000 0.683 103 A CB 2.042 21.105 19.000 0.105 0.000 1.281 103 A HN 0.443 nan 8.150 nan 0.000 0.407 104 V N 1.664 121.494 119.914 -0.140 0.000 2.588 104 V HA 0.514 4.649 4.120 0.026 0.000 0.304 104 V C -0.412 175.614 176.094 -0.113 0.000 1.042 104 V CA -0.679 61.551 62.300 -0.117 0.000 0.877 104 V CB 1.881 33.459 31.823 -0.408 0.000 0.996 104 V HN 0.918 nan 8.190 nan 0.000 0.425 105 N N 2.925 121.655 118.700 0.049 0.000 2.392 105 N HA 0.511 5.267 4.740 0.026 0.000 0.283 105 N C -1.538 174.010 175.510 0.064 0.000 1.003 105 N CA -0.291 52.783 53.050 0.040 0.000 0.892 105 N CB 1.345 39.861 38.487 0.049 0.000 1.193 105 N HN 0.764 nan 8.380 nan 0.000 0.487 106 D N 3.425 123.833 120.400 0.014 0.000 2.891 106 D HA 0.217 4.872 4.640 0.026 0.000 0.224 106 D C -2.281 173.994 176.300 -0.041 0.000 1.321 106 D CA -1.407 52.620 54.000 0.045 0.000 0.929 106 D CB 2.518 43.398 40.800 0.133 0.000 1.551 106 D HN 0.340 nan 8.370 nan 0.000 0.574 107 P HA 0.043 nan 4.420 nan 0.000 0.229 107 P C 0.822 177.921 177.300 -0.336 0.000 1.160 107 P CA 0.396 63.278 63.100 -0.363 0.000 0.777 107 P CB 0.106 31.414 31.700 -0.654 0.000 0.814 108 F N -0.318 119.698 119.950 0.109 0.000 2.639 108 F HA 0.358 4.893 4.527 0.014 0.000 0.302 108 F C 0.982 176.891 175.800 0.183 0.000 1.097 108 F CA -0.213 57.867 58.000 0.135 0.000 1.294 108 F CB 0.029 39.111 39.000 0.137 0.000 1.027 108 F HN -0.255 nan 8.300 nan 0.000 0.550 109 I N 0.739 121.460 120.570 0.251 0.000 2.540 109 I HA 0.172 4.357 4.170 0.026 0.000 0.280 109 I C -0.980 175.208 176.117 0.119 0.000 1.083 109 I CA -0.979 60.449 61.300 0.213 0.000 1.080 109 I CB 1.244 39.290 38.000 0.075 0.000 1.205 109 I HN -0.023 nan 8.210 nan 0.000 0.459 110 D N 5.977 126.477 120.400 0.166 0.000 2.358 110 D HA 0.290 4.946 4.640 0.026 0.000 0.244 110 D C -2.028 174.265 176.300 -0.012 0.000 1.163 110 D CA -1.559 52.471 54.000 0.051 0.000 0.945 110 D CB 0.762 41.587 40.800 0.042 0.000 1.152 110 D HN 0.121 nan 8.370 nan 0.000 0.451 111 P HA -0.225 nan 4.420 nan 0.000 0.215 111 P C 1.189 178.338 177.300 -0.251 0.000 1.157 111 P CA 1.361 64.384 63.100 -0.128 0.000 0.874 111 P CB 0.034 31.716 31.700 -0.030 0.000 0.790 112 E N -1.686 118.160 120.200 -0.591 0.000 2.051 112 E HA -0.252 4.114 4.350 0.026 0.000 0.192 112 E C 1.980 178.492 176.600 -0.146 0.000 0.991 112 E CA 0.932 56.807 56.400 -0.875 0.000 0.799 112 E CB -0.560 28.490 29.700 -1.083 0.000 0.748 112 E HN 0.101 nan 8.360 nan 0.000 0.449 113 Y N 0.934 121.148 120.300 -0.143 0.000 2.224 113 Y HA -0.151 4.413 4.550 0.023 0.000 0.289 113 Y C 2.068 178.078 175.900 0.183 0.000 1.146 113 Y CA 1.437 59.570 58.100 0.055 0.000 1.182 113 Y CB -0.377 38.116 38.460 0.055 0.000 0.983 113 Y HN 0.094 nan 8.280 nan 0.000 0.524 114 M N -1.535 118.130 119.600 0.108 0.000 2.149 114 M HA -0.244 4.251 4.480 0.026 0.000 0.261 114 M C 2.059 178.495 176.300 0.227 0.000 1.064 114 M CA 1.560 56.923 55.300 0.105 0.000 1.102 114 M CB -0.509 32.011 32.600 -0.134 0.000 1.369 114 M HN 0.083 nan 8.290 nan 0.000 0.408 115 V N -0.466 119.556 119.914 0.180 0.000 2.255 115 V HA -0.320 3.815 4.120 0.026 0.000 0.247 115 V C 2.116 178.398 176.094 0.312 0.000 1.051 115 V CA 2.243 64.689 62.300 0.243 0.000 1.018 115 V CB -0.942 31.023 31.823 0.237 0.000 0.641 115 V HN 0.454 nan 8.190 nan 0.000 0.445 116 Y N 0.209 120.660 120.300 0.252 0.000 2.128 116 Y HA -0.276 4.289 4.550 0.025 0.000 0.284 116 Y C 2.476 178.565 175.900 0.315 0.000 1.154 116 Y CA 2.071 60.376 58.100 0.341 0.000 1.149 116 Y CB -0.294 38.404 38.460 0.396 0.000 0.976 116 Y HN 0.158 nan 8.280 nan 0.000 0.505 117 M N -1.597 118.099 119.600 0.160 0.000 2.229 117 M HA -0.158 4.338 4.480 0.026 0.000 0.264 117 M C 1.956 178.267 176.300 0.019 0.000 1.063 117 M CA 1.618 56.912 55.300 -0.009 0.000 1.114 117 M CB -0.468 32.115 32.600 -0.027 0.000 1.387 117 M HN 0.381 nan 8.290 nan 0.000 0.420 118 F N 1.253 121.202 119.950 -0.002 0.000 2.234 118 F HA -0.120 4.422 4.527 0.025 0.000 0.296 118 F C 2.344 178.090 175.800 -0.090 0.000 1.089 118 F CA 1.447 59.419 58.000 -0.046 0.000 1.343 118 F CB -0.145 38.892 39.000 0.062 0.000 1.040 118 F HN -0.096 nan 8.300 nan 0.000 0.498 119 K N -0.154 120.178 120.400 -0.113 0.000 2.025 119 K HA -0.106 4.230 4.320 0.026 0.000 0.207 119 K C -0.515 175.810 176.600 -0.459 0.000 1.049 119 K CA 1.356 57.461 56.287 -0.303 0.000 0.933 119 K CB -0.656 31.636 32.500 -0.347 0.000 0.714 119 K HN 0.223 nan 8.250 nan 0.000 0.438 120 Y N 0.660 120.841 120.300 -0.199 0.000 2.341 120 Y HA 0.394 4.959 4.550 0.025 0.000 0.337 120 Y C -0.644 175.140 175.900 -0.192 0.000 1.014 120 Y CA -1.302 56.677 58.100 -0.201 0.000 1.111 120 Y CB 1.596 39.871 38.460 -0.308 0.000 1.194 120 Y HN -0.005 nan 8.280 nan 0.000 0.462 121 D N 1.009 121.435 120.400 0.043 0.000 2.855 121 D HA 0.184 4.839 4.640 0.026 0.000 0.241 121 D C -0.017 176.291 176.300 0.013 0.000 1.277 121 D CA -0.102 53.906 54.000 0.014 0.000 0.918 121 D CB 2.093 42.908 40.800 0.025 0.000 1.462 121 D HN 0.543 nan 8.370 nan 0.000 0.559 122 S N 1.415 117.115 115.700 0.000 0.000 2.382 122 S HA -0.104 4.382 4.470 0.026 0.000 0.228 122 S C 1.653 176.207 174.600 -0.076 0.000 1.027 122 S CA 1.332 59.521 58.200 -0.018 0.000 0.991 122 S CB 0.248 63.448 63.200 0.000 0.000 0.823 122 S HN 0.565 nan 8.310 nan 0.000 0.469 123 T N -0.116 114.349 114.554 -0.149 0.000 3.033 123 T HA 0.095 4.461 4.350 0.026 0.000 0.248 123 T C 0.963 175.377 174.700 -0.477 0.000 1.040 123 T CA 0.502 62.389 62.100 -0.354 0.000 1.133 123 T CB -0.040 68.515 68.868 -0.521 0.000 0.895 123 T HN 0.418 nan 8.240 nan 0.000 0.465 124 H N 0.473 119.527 119.070 -0.026 0.000 2.592 124 H HA 0.471 5.042 4.556 0.025 0.000 0.279 124 H C 1.351 176.643 175.328 -0.060 0.000 1.089 124 H CA 0.372 56.384 56.048 -0.061 0.000 1.150 124 H CB 0.112 29.869 29.762 -0.010 0.000 1.575 124 H HN 0.487 nan 8.280 nan 0.000 0.547 125 G N 1.727 110.540 108.800 0.023 0.000 2.828 125 G HA2 -0.259 3.717 3.960 0.026 0.000 0.463 125 G HA3 -0.259 3.717 3.960 0.026 0.000 0.463 125 G C -0.391 174.512 174.900 0.005 0.000 1.394 125 G CA -0.855 44.251 45.100 0.009 0.000 0.862 125 G HN 0.354 nan 8.290 nan 0.000 0.540 126 R N -0.782 119.713 120.500 -0.008 0.000 2.594 126 R HA 0.324 4.679 4.340 0.026 0.000 0.272 126 R C 0.229 176.483 176.300 -0.076 0.000 1.074 126 R CA -0.402 55.660 56.100 -0.063 0.000 1.105 126 R CB 0.499 30.759 30.300 -0.068 0.000 1.008 126 R HN 0.566 nan 8.270 nan 0.000 0.472 127 Y N 2.574 122.730 120.300 -0.241 0.000 2.632 127 Y HA -0.057 4.509 4.550 0.027 0.000 0.329 127 Y C -0.204 175.631 175.900 -0.110 0.000 1.174 127 Y CA 0.061 58.025 58.100 -0.226 0.000 1.469 127 Y CB 0.551 38.798 38.460 -0.355 0.000 1.242 127 Y HN 0.205 nan 8.280 nan 0.000 0.540 128 K N 5.901 125.852 120.400 -0.749 0.000 2.183 128 K HA 0.517 4.852 4.320 0.026 0.000 0.272 128 K C 0.153 176.390 176.600 -0.606 0.000 1.113 128 K CA 0.323 56.316 56.287 -0.490 0.000 0.949 128 K CB 0.023 32.330 32.500 -0.321 0.000 1.365 128 K HN 0.973 nan 8.250 nan 0.000 0.420 129 G N 0.211 108.847 108.800 -0.273 0.000 2.356 129 G HA2 0.017 3.992 3.960 0.026 0.000 0.288 129 G HA3 0.017 3.992 3.960 0.026 0.000 0.288 129 G C -1.400 173.627 174.900 0.212 0.000 1.302 129 G CA -0.730 44.363 45.100 -0.011 0.000 0.887 129 G HN 0.369 nan 8.290 nan 0.000 0.521 130 S N -1.255 114.612 115.700 0.279 0.000 2.475 130 S HA 0.807 5.292 4.470 0.026 0.000 0.298 130 S C -0.613 174.139 174.600 0.253 0.000 1.119 130 S CA -0.652 57.677 58.200 0.216 0.000 1.085 130 S CB 1.893 65.177 63.200 0.139 0.000 1.028 130 S HN 1.526 nan 8.310 nan 0.000 0.489 131 V N 2.956 122.993 119.914 0.205 0.000 2.569 131 V HA 0.633 4.769 4.120 0.026 0.000 0.301 131 V C -0.509 175.687 176.094 0.170 0.000 1.044 131 V CA -0.526 61.887 62.300 0.189 0.000 0.874 131 V CB 1.282 33.246 31.823 0.235 0.000 1.002 131 V HN 1.043 nan 8.190 nan 0.000 0.424 132 E N 3.664 123.957 120.200 0.155 0.000 2.458 132 E HA 0.625 4.990 4.350 0.026 0.000 0.278 132 E C -1.562 175.179 176.600 0.235 0.000 1.004 132 E CA -0.760 55.752 56.400 0.188 0.000 0.823 132 E CB 3.394 33.150 29.700 0.094 0.000 1.396 132 E HN 0.563 nan 8.360 nan 0.000 0.463 133 F N -0.384 119.586 119.950 0.034 0.000 2.577 133 F HA 0.817 5.360 4.527 0.027 0.000 0.318 133 F C -0.837 174.968 175.800 0.009 0.000 1.065 133 F CA -0.873 57.133 58.000 0.010 0.000 0.929 133 F CB 1.790 40.801 39.000 0.017 0.000 1.237 133 F HN 0.504 nan 8.300 nan 0.000 0.468 134 R N 1.578 121.967 120.500 -0.184 0.000 2.664 134 R HA 0.349 4.705 4.340 0.026 0.000 0.260 134 R C -1.231 175.028 176.300 -0.070 0.000 1.062 134 R CA -0.972 54.969 56.100 -0.265 0.000 0.902 134 R CB 0.698 30.862 30.300 -0.226 0.000 1.258 134 R HN 0.775 nan 8.270 nan 0.000 0.465 135 N N 0.445 119.115 118.700 -0.049 0.000 2.747 135 N HA -0.193 4.562 4.740 0.026 0.000 0.249 135 N C 0.567 176.092 175.510 0.025 0.000 1.107 135 N CA 1.697 54.742 53.050 -0.007 0.000 0.707 135 N CB -1.154 37.319 38.487 -0.022 0.000 1.054 135 N HN 1.353 nan 8.380 nan 0.000 0.555 136 G N -0.412 108.436 108.800 0.080 0.000 2.221 136 G HA2 -0.323 3.653 3.960 0.026 0.000 0.265 136 G HA3 -0.323 3.653 3.960 0.026 0.000 0.265 136 G C -0.208 174.695 174.900 0.006 0.000 1.041 136 G CA 0.841 45.981 45.100 0.067 0.000 0.807 136 G HN 0.612 nan 8.290 nan 0.000 0.502 137 Q N -1.528 118.291 119.800 0.033 0.000 2.423 137 Q HA 0.694 5.049 4.340 0.026 0.000 0.278 137 Q C -0.829 175.183 176.000 0.019 0.000 1.097 137 Q CA -1.177 54.609 55.803 -0.028 0.000 0.809 137 Q CB 2.466 31.179 28.738 -0.041 0.000 1.391 137 Q HN 0.284 nan 8.270 nan 0.000 0.428 138 L N 1.596 122.781 121.223 -0.064 0.000 2.289 138 L HA 0.455 4.810 4.340 0.026 0.000 0.285 138 L C -1.333 175.502 176.870 -0.058 0.000 1.049 138 L CA -0.351 54.451 54.840 -0.063 0.000 0.804 138 L CB 1.538 43.474 42.059 -0.205 0.000 1.195 138 L HN 0.408 nan 8.230 nan 0.000 0.428 139 V N 6.180 126.091 119.914 -0.005 0.000 2.349 139 V HA 0.434 4.570 4.120 0.026 0.000 0.284 139 V C -0.561 175.551 176.094 0.029 0.000 1.014 139 V CA -0.628 61.678 62.300 0.009 0.000 0.826 139 V CB 1.574 33.409 31.823 0.020 0.000 1.009 139 V HN 0.510 nan 8.190 nan 0.000 0.431 140 V N 3.999 123.930 119.914 0.028 0.000 2.378 140 V HA 0.438 4.574 4.120 0.026 0.000 0.288 140 V C 0.063 176.293 176.094 0.225 0.000 1.016 140 V CA -0.632 61.711 62.300 0.072 0.000 0.840 140 V CB 1.239 32.994 31.823 -0.113 0.000 0.994 140 V HN 0.959 nan 8.190 nan 0.000 0.431 141 D N 4.155 124.705 120.400 0.250 0.000 2.697 141 D HA -0.239 4.416 4.640 0.026 0.000 0.238 141 D C 0.882 177.256 176.300 0.122 0.000 1.152 141 D CA 1.289 55.434 54.000 0.241 0.000 0.666 141 D CB -0.956 40.052 40.800 0.347 0.000 1.037 141 D HN 1.003 nan 8.370 nan 0.000 0.423 142 N N -1.843 116.884 118.700 0.045 0.000 2.900 142 N HA -0.260 4.495 4.740 0.026 0.000 0.240 142 N C -0.553 174.873 175.510 -0.139 0.000 0.953 142 N CA 1.395 54.404 53.050 -0.067 0.000 0.950 142 N CB -0.810 37.603 38.487 -0.123 0.000 1.102 142 N HN 0.556 nan 8.380 nan 0.000 0.593 143 H N 0.884 119.953 119.070 -0.002 0.000 2.604 143 H HA 0.322 4.893 4.556 0.026 0.000 0.306 143 H C -0.110 175.191 175.328 -0.044 0.000 1.075 143 H CA -0.209 55.825 56.048 -0.023 0.000 1.357 143 H CB 0.684 30.430 29.762 -0.027 0.000 1.426 143 H HN 0.157 nan 8.280 nan 0.000 0.470 144 E N 3.357 123.587 120.200 0.050 0.000 2.283 144 E HA 0.329 4.694 4.350 0.026 0.000 0.278 144 E C -0.327 176.255 176.600 -0.030 0.000 1.027 144 E CA -0.313 56.085 56.400 -0.003 0.000 0.843 144 E CB 1.402 31.092 29.700 -0.017 0.000 1.062 144 E HN 0.483 nan 8.360 nan 0.000 0.401 145 I N 2.068 122.591 120.570 -0.078 0.000 2.447 145 I HA 0.149 4.335 4.170 0.026 0.000 0.287 145 I C -0.221 175.784 176.117 -0.187 0.000 1.023 145 I CA -0.651 60.570 61.300 -0.131 0.000 1.083 145 I CB 1.970 39.861 38.000 -0.182 0.000 1.245 145 I HN 0.355 nan 8.210 nan 0.000 0.434 146 S N 4.485 120.051 115.700 -0.224 0.000 2.549 146 S HA 0.299 4.784 4.470 0.026 0.000 0.283 146 S C -0.067 174.180 174.600 -0.589 0.000 1.320 146 S CA -0.454 57.512 58.200 -0.389 0.000 1.058 146 S CB 1.037 63.978 63.200 -0.430 0.000 0.882 146 S HN 0.331 nan 8.310 nan 0.000 0.498 147 V N 4.606 124.171 119.914 -0.582 0.000 2.409 147 V HA 0.442 4.577 4.120 0.026 0.000 0.291 147 V C -1.128 174.661 176.094 -0.508 0.000 1.020 147 V CA -0.642 61.363 62.300 -0.491 0.000 0.848 147 V CB 0.700 32.358 31.823 -0.275 0.000 0.990 147 V HN 0.746 nan 8.190 nan 0.000 0.430 148 Y N 2.503 122.715 120.300 -0.147 0.000 2.587 148 Y HA 0.598 5.163 4.550 0.025 0.000 0.337 148 Y C 0.663 176.478 175.900 -0.141 0.000 1.065 148 Y CA -1.360 56.644 58.100 -0.160 0.000 1.126 148 Y CB 1.683 39.996 38.460 -0.245 0.000 1.279 148 Y HN 0.446 nan 8.280 nan 0.000 0.489 149 Q N 0.623 120.452 119.800 0.050 0.000 2.215 149 Q HA 0.292 4.648 4.340 0.026 0.000 0.337 149 Q C -1.124 174.830 176.000 -0.076 0.000 0.887 149 Q CA -0.007 55.779 55.803 -0.029 0.000 1.134 149 Q CB 0.796 29.523 28.738 -0.019 0.000 1.303 149 Q HN 0.562 nan 8.270 nan 0.000 0.421 150 C N 0.780 120.030 119.300 -0.084 0.000 2.388 150 C HA 0.310 4.786 4.460 0.026 0.000 0.362 150 C C 1.760 176.688 174.990 -0.104 0.000 1.266 150 C CA -0.476 58.475 59.018 -0.111 0.000 2.028 150 C CB 0.903 28.550 27.740 -0.155 0.000 2.440 150 C HN 0.454 nan 8.230 nan 0.000 0.547 151 K N 0.386 120.726 120.400 -0.100 0.000 2.418 151 K HA 0.050 4.385 4.320 0.026 0.000 0.195 151 K C 0.239 176.858 176.600 0.032 0.000 1.035 151 K CA 0.965 57.211 56.287 -0.069 0.000 1.003 151 K CB 0.229 32.692 32.500 -0.061 0.000 0.793 151 K HN 0.730 nan 8.250 nan 0.000 0.494 152 E N -1.007 119.176 120.200 -0.029 0.000 2.314 152 E HA 0.116 4.481 4.350 0.026 0.000 0.272 152 E C -2.336 174.133 176.600 -0.218 0.000 0.884 152 E CA -2.129 54.218 56.400 -0.089 0.000 0.753 152 E CB 2.054 31.715 29.700 -0.064 0.000 1.213 152 E HN -0.250 nan 8.360 nan 0.000 0.432 153 P HA -0.309 nan 4.420 nan 0.000 0.216 153 P C 1.130 178.272 177.300 -0.263 0.000 1.157 153 P CA 1.754 64.572 63.100 -0.470 0.000 0.880 153 P CB 0.089 31.137 31.700 -1.086 0.000 0.791 154 K N -0.026 120.228 120.400 -0.243 0.000 2.211 154 K HA -0.198 4.138 4.320 0.026 0.000 0.204 154 K C 1.806 178.324 176.600 -0.136 0.000 1.047 154 K CA 1.482 57.683 56.287 -0.144 0.000 0.935 154 K CB -0.728 31.703 32.500 -0.114 0.000 0.728 154 K HN 0.224 nan 8.250 nan 0.000 0.452 155 Q N 0.718 120.422 119.800 -0.160 0.000 2.389 155 Q HA 0.159 4.514 4.340 0.026 0.000 0.204 155 Q C 0.323 176.163 176.000 -0.266 0.000 0.944 155 Q CA 0.203 55.901 55.803 -0.174 0.000 0.908 155 Q CB 0.070 28.720 28.738 -0.146 0.000 1.002 155 Q HN 0.368 nan 8.270 nan 0.000 0.493 156 I N 3.881 124.247 120.570 -0.339 0.000 2.471 156 I HA 0.052 4.237 4.170 0.026 0.000 0.286 156 I C -1.838 173.843 176.117 -0.727 0.000 1.079 156 I CA -1.823 59.097 61.300 -0.633 0.000 1.398 156 I CB 0.685 38.127 38.000 -0.930 0.000 1.403 156 I HN -0.116 nan 8.210 nan 0.000 0.530 157 P HA -0.002 nan 4.420 nan 0.000 0.225 157 P C 0.425 177.490 177.300 -0.392 0.000 1.768 157 P CA -0.028 62.720 63.100 -0.588 0.000 0.943 157 P CB -0.339 30.936 31.700 -0.709 0.000 1.936 158 W N 0.687 121.935 121.300 -0.086 0.000 2.350 158 W HA -0.083 4.593 4.660 0.027 0.000 0.289 158 W C 2.500 179.024 176.519 0.008 0.000 1.215 158 W CA 0.135 57.481 57.345 0.002 0.000 1.236 158 W CB -0.721 28.754 29.460 0.024 0.000 1.130 158 W HN 0.151 nan 8.180 nan 0.000 0.541 159 R N 0.293 120.899 120.500 0.176 0.000 2.105 159 R HA -0.172 4.184 4.340 0.026 0.000 0.239 159 R C 2.400 178.754 176.300 0.090 0.000 1.135 159 R CA 1.548 57.715 56.100 0.111 0.000 0.967 159 R CB -0.796 29.538 30.300 0.056 0.000 0.861 159 R HN 0.179 nan 8.270 nan 0.000 0.442 160 A N 0.558 123.411 122.820 0.055 0.000 1.986 160 A HA -0.135 4.200 4.320 0.026 0.000 0.220 160 A C 1.921 179.581 177.584 0.125 0.000 1.171 160 A CA 1.816 53.892 52.037 0.065 0.000 0.640 160 A CB -0.300 18.716 19.000 0.027 0.000 0.811 160 A HN 0.280 nan 8.150 nan 0.000 0.451 161 V N -4.270 115.756 119.914 0.186 0.000 3.271 161 V HA 0.585 4.721 4.120 0.026 0.000 0.327 161 V C 0.890 177.076 176.094 0.152 0.000 1.389 161 V CA 0.091 62.501 62.300 0.183 0.000 1.156 161 V CB -0.929 31.042 31.823 0.246 0.000 1.103 161 V HN 1.579 nan 8.190 nan 0.000 0.453 162 G N 0.413 109.294 108.800 0.135 0.000 2.470 162 G HA2 -0.177 3.798 3.960 0.026 0.000 0.286 162 G HA3 -0.177 3.798 3.960 0.026 0.000 0.286 162 G C 0.222 175.188 174.900 0.109 0.000 1.115 162 G CA 0.123 45.286 45.100 0.105 0.000 1.122 162 G HN 1.373 nan 8.290 nan 0.000 0.522 163 S N -0.746 115.027 115.700 0.121 0.000 3.524 163 S HA -0.156 4.330 4.470 0.026 0.000 0.377 163 S C -0.943 173.695 174.600 0.064 0.000 0.949 163 S CA 1.063 59.313 58.200 0.084 0.000 1.264 163 S CB -0.710 62.528 63.200 0.065 0.000 0.918 163 S HN 1.043 nan 8.310 nan 0.000 0.517 164 P HA 0.229 nan 4.420 nan 0.000 0.274 164 P C -0.290 176.979 177.300 -0.052 0.000 1.246 164 P CA -0.473 62.644 63.100 0.028 0.000 0.795 164 P CB 0.477 32.171 31.700 -0.010 0.000 1.006 165 Y N -0.317 119.862 120.300 -0.203 0.000 2.402 165 Y HA 0.198 4.764 4.550 0.026 0.000 0.333 165 Y C 0.821 176.513 175.900 -0.347 0.000 1.076 165 Y CA -0.504 57.461 58.100 -0.225 0.000 1.299 165 Y CB 0.710 39.079 38.460 -0.152 0.000 1.197 165 Y HN -0.011 nan 8.280 nan 0.000 0.517 166 V N 5.508 125.199 119.914 -0.372 0.000 2.427 166 V HA 0.231 4.367 4.120 0.026 0.000 0.286 166 V C -0.331 175.574 176.094 -0.316 0.000 1.034 166 V CA -0.893 61.067 62.300 -0.568 0.000 0.893 166 V CB 1.645 32.842 31.823 -1.044 0.000 0.982 166 V HN 0.427 nan 8.190 nan 0.000 0.452 167 V N 4.134 123.923 119.914 -0.207 0.000 2.406 167 V HA 0.312 4.448 4.120 0.026 0.000 0.272 167 V C 0.145 176.214 176.094 -0.041 0.000 1.043 167 V CA -0.447 61.805 62.300 -0.080 0.000 0.915 167 V CB 1.502 33.314 31.823 -0.018 0.000 0.988 167 V HN 0.914 nan 8.190 nan 0.000 0.466 168 E N 4.034 124.242 120.200 0.013 0.000 2.028 168 E HA 0.276 4.642 4.350 0.026 0.000 0.266 168 E C 0.426 177.137 176.600 0.185 0.000 0.962 168 E CA -0.260 56.216 56.400 0.127 0.000 0.784 168 E CB 0.656 30.465 29.700 0.182 0.000 1.114 168 E HN 0.648 nan 8.360 nan 0.000 0.414 169 S N 1.337 117.157 115.700 0.199 0.000 2.711 169 S HA 0.037 4.522 4.470 0.026 0.000 0.247 169 S C 1.086 175.803 174.600 0.194 0.000 1.079 169 S CA 0.050 58.362 58.200 0.186 0.000 1.050 169 S CB -0.094 63.205 63.200 0.165 0.000 0.885 169 S HN 0.430 nan 8.310 nan 0.000 0.498 170 T N -2.281 112.412 114.554 0.231 0.000 3.043 170 T HA 0.380 4.746 4.350 0.026 0.000 0.263 170 T C 1.847 176.621 174.700 0.123 0.000 1.094 170 T CA 1.000 63.226 62.100 0.209 0.000 1.127 170 T CB -0.571 68.463 68.868 0.277 0.000 0.905 170 T HN 1.267 nan 8.240 nan 0.000 0.490 171 G N 0.665 109.528 108.800 0.105 0.000 2.179 171 G HA2 -0.316 3.660 3.960 0.026 0.000 0.260 171 G HA3 -0.316 3.660 3.960 0.026 0.000 0.260 171 G C 0.870 175.759 174.900 -0.018 0.000 0.977 171 G CA 0.645 45.775 45.100 0.050 0.000 0.641 171 G HN 1.536 nan 8.290 nan 0.000 0.533 172 V N -4.010 115.835 119.914 -0.114 0.000 3.432 172 V HA 0.618 4.754 4.120 0.026 0.000 0.298 172 V C 0.455 176.237 176.094 -0.521 0.000 1.464 172 V CA -0.040 62.054 62.300 -0.343 0.000 1.046 172 V CB -0.203 31.321 31.823 -0.498 0.000 0.887 172 V HN 0.388 nan 8.190 nan 0.000 0.441 173 Y N 0.954 121.313 120.300 0.099 0.000 2.747 173 Y HA 0.634 5.195 4.550 0.018 0.000 0.362 173 Y C 0.819 176.777 175.900 0.097 0.000 1.026 173 Y CA -0.951 57.205 58.100 0.093 0.000 1.135 173 Y CB 0.915 39.443 38.460 0.114 0.000 1.175 173 Y HN 0.056 nan 8.280 nan 0.000 0.643 174 L N -0.235 121.084 121.223 0.160 0.000 2.354 174 L HA 0.070 4.425 4.340 0.026 0.000 0.212 174 L C 1.203 178.141 176.870 0.114 0.000 1.091 174 L CA 0.171 55.085 54.840 0.123 0.000 0.828 174 L CB 0.005 42.107 42.059 0.072 0.000 0.973 174 L HN 0.367 nan 8.230 nan 0.000 0.461 175 S N -0.601 115.165 115.700 0.110 0.000 2.614 175 S HA 0.239 4.725 4.470 0.026 0.000 0.265 175 S C 1.295 175.952 174.600 0.096 0.000 1.303 175 S CA -0.641 57.612 58.200 0.088 0.000 1.000 175 S CB 1.228 64.471 63.200 0.072 0.000 0.935 175 S HN 0.089 nan 8.310 nan 0.000 0.551 176 I N 0.888 121.503 120.570 0.076 0.000 2.151 176 I HA -0.280 3.906 4.170 0.026 0.000 0.243 176 I C 3.008 179.164 176.117 0.066 0.000 1.080 176 I CA 2.021 63.364 61.300 0.072 0.000 1.339 176 I CB -0.462 37.572 38.000 0.056 0.000 1.039 176 I HN 0.840 nan 8.210 nan 0.000 0.409 177 Q N 0.870 120.705 119.800 0.058 0.000 2.030 177 Q HA -0.248 4.108 4.340 0.026 0.000 0.204 177 Q C 2.304 178.336 176.000 0.053 0.000 0.986 177 Q CA 2.278 58.110 55.803 0.048 0.000 0.843 177 Q CB -0.192 28.571 28.738 0.043 0.000 0.904 177 Q HN 0.534 nan 8.270 nan 0.000 0.420 178 A N 0.460 123.333 122.820 0.088 0.000 1.908 178 A HA -0.133 4.203 4.320 0.026 0.000 0.218 178 A C 2.221 179.837 177.584 0.053 0.000 1.181 178 A CA 1.834 53.944 52.037 0.122 0.000 0.627 178 A CB -0.982 18.174 19.000 0.259 0.000 0.818 178 A HN 0.574 nan 8.150 nan 0.000 0.445 179 A N 0.027 122.906 122.820 0.098 0.000 2.067 179 A HA 0.067 4.403 4.320 0.026 0.000 0.217 179 A C 2.349 179.980 177.584 0.080 0.000 1.156 179 A CA 1.651 53.764 52.037 0.126 0.000 0.683 179 A CB -0.746 18.369 19.000 0.191 0.000 0.808 179 A HN 0.920 nan 8.150 nan 0.000 0.455 180 S N 0.429 116.155 115.700 0.044 0.000 2.419 180 S HA -0.176 4.310 4.470 0.026 0.000 0.233 180 S C 1.201 175.802 174.600 0.002 0.000 1.016 180 S CA 1.286 59.506 58.200 0.033 0.000 0.974 180 S CB -0.484 62.732 63.200 0.027 0.000 0.786 180 S HN 0.465 nan 8.310 nan 0.000 0.492 181 D N 1.421 121.782 120.400 -0.066 0.000 2.228 181 D HA -0.127 4.528 4.640 0.026 0.000 0.203 181 D C 1.749 178.005 176.300 -0.074 0.000 0.988 181 D CA 1.146 55.080 54.000 -0.110 0.000 0.864 181 D CB -0.446 40.233 40.800 -0.202 0.000 0.928 181 D HN 0.566 nan 8.370 nan 0.000 0.469 182 H N -0.186 118.908 119.070 0.039 0.000 2.357 182 H HA -0.057 4.516 4.556 0.028 0.000 0.301 182 H C 2.141 177.516 175.328 0.078 0.000 1.082 182 H CA 0.582 56.706 56.048 0.125 0.000 1.342 182 H CB 0.036 29.812 29.762 0.024 0.000 1.389 182 H HN 0.158 nan 8.280 nan 0.000 0.511 183 I N 1.009 121.659 120.570 0.134 0.000 2.142 183 I HA -0.228 3.958 4.170 0.026 0.000 0.240 183 I C 2.708 178.863 176.117 0.063 0.000 1.078 183 I CA 1.455 62.788 61.300 0.056 0.000 1.343 183 I CB -1.373 36.640 38.000 0.022 0.000 1.046 183 I HN 0.221 nan 8.210 nan 0.000 0.405 184 S N 1.502 117.233 115.700 0.052 0.000 2.423 184 S HA -0.028 4.458 4.470 0.026 0.000 0.231 184 S C 1.960 176.595 174.600 0.058 0.000 1.014 184 S CA 0.791 59.014 58.200 0.038 0.000 0.965 184 S CB -0.587 62.621 63.200 0.013 0.000 0.785 184 S HN 0.382 nan 8.310 nan 0.000 0.495 185 A N 0.666 123.550 122.820 0.106 0.000 2.252 185 A HA 0.547 4.883 4.320 0.026 0.000 0.207 185 A C 1.660 179.388 177.584 0.239 0.000 1.194 185 A CA 0.539 52.661 52.037 0.140 0.000 0.809 185 A CB -1.226 17.863 19.000 0.149 0.000 0.814 185 A HN 1.534 nan 8.150 nan 0.000 0.482 186 G N -2.450 106.467 108.800 0.194 0.000 2.184 186 G HA2 0.143 4.119 3.960 0.026 0.000 0.206 186 G HA3 0.143 4.119 3.960 0.026 0.000 0.206 186 G C 0.396 175.376 174.900 0.133 0.000 0.995 186 G CA 0.008 45.210 45.100 0.170 0.000 0.651 186 G HN 1.542 nan 8.290 nan 0.000 0.511 187 A N 0.036 122.891 122.820 0.058 0.000 2.440 187 A HA 0.637 4.973 4.320 0.026 0.000 0.251 187 A C 1.248 178.735 177.584 -0.161 0.000 1.089 187 A CA 1.321 53.234 52.037 -0.205 0.000 0.779 187 A CB 0.751 19.473 19.000 -0.463 0.000 1.022 187 A HN 0.544 nan 8.150 nan 0.000 0.492 188 Q N 1.029 120.699 119.800 -0.216 0.000 2.046 188 Q HA -0.038 4.318 4.340 0.026 0.000 0.200 188 Q C 0.426 176.196 176.000 -0.383 0.000 0.975 188 Q CA 1.665 57.312 55.803 -0.260 0.000 0.836 188 Q CB 0.169 28.744 28.738 -0.271 0.000 0.896 188 Q HN 0.735 nan 8.270 nan 0.000 0.428 189 R N -1.339 118.836 120.500 -0.543 0.000 2.799 189 R HA 0.604 4.960 4.340 0.026 0.000 0.270 189 R C -1.401 174.715 176.300 -0.307 0.000 1.010 189 R CA -0.887 54.953 56.100 -0.433 0.000 0.916 189 R CB 1.706 31.625 30.300 -0.634 0.000 1.228 189 R HN -0.066 nan 8.270 nan 0.000 0.469 190 V N 1.075 120.889 119.914 -0.166 0.000 2.638 190 V HA 0.415 4.550 4.120 0.026 0.000 0.306 190 V C -0.503 175.570 176.094 -0.034 0.000 1.052 190 V CA -0.892 61.332 62.300 -0.126 0.000 0.885 190 V CB 2.387 34.178 31.823 -0.053 0.000 0.999 190 V HN 0.412 nan 8.190 nan 0.000 0.424 191 V N 5.956 125.853 119.914 -0.028 0.000 2.334 191 V HA 0.457 4.592 4.120 0.026 0.000 0.281 191 V C -0.005 176.123 176.094 0.058 0.000 1.016 191 V CA -0.369 61.948 62.300 0.028 0.000 0.832 191 V CB 1.478 33.306 31.823 0.008 0.000 0.999 191 V HN 0.687 nan 8.190 nan 0.000 0.439 192 I N 4.372 125.005 120.570 0.105 0.000 2.396 192 I HA 0.128 4.313 4.170 0.026 0.000 0.289 192 I C 1.251 177.471 176.117 0.171 0.000 1.056 192 I CA 0.208 61.592 61.300 0.140 0.000 1.365 192 I CB 1.529 39.617 38.000 0.147 0.000 1.407 192 I HN 0.726 nan 8.210 nan 0.000 0.509 193 S N 5.182 121.001 115.700 0.199 0.000 2.871 193 S HA 0.588 5.073 4.470 0.026 0.000 0.254 193 S C 0.143 174.923 174.600 0.299 0.000 1.088 193 S CA -0.247 58.145 58.200 0.320 0.000 1.166 193 S CB -0.330 63.055 63.200 0.308 0.000 0.826 193 S HN 0.761 nan 8.310 nan 0.000 0.471 194 A N 1.000 123.955 122.820 0.225 0.000 2.586 194 A HA 0.757 5.093 4.320 0.026 0.000 0.291 194 A C -3.229 174.426 177.584 0.117 0.000 1.062 194 A CA -1.602 50.510 52.037 0.125 0.000 0.666 194 A CB 0.291 19.334 19.000 0.072 0.000 1.281 194 A HN 0.270 nan 8.150 nan 0.000 0.421 195 P HA 0.294 nan 4.420 nan 0.000 0.269 195 P C -0.176 177.156 177.300 0.054 0.000 1.215 195 P CA 0.276 63.409 63.100 0.056 0.000 0.780 195 P CB 1.006 32.723 31.700 0.027 0.000 0.898 196 S N 1.342 117.070 115.700 0.046 0.000 2.536 196 S HA 0.524 5.009 4.470 0.026 0.000 0.298 196 S C -1.636 172.981 174.600 0.028 0.000 1.083 196 S CA -1.881 56.348 58.200 0.048 0.000 0.995 196 S CB 0.696 63.933 63.200 0.061 0.000 1.058 196 S HN 0.226 nan 8.310 nan 0.000 0.488 197 P HA 0.034 nan 4.420 nan 0.000 0.222 197 P C 0.006 177.315 177.300 0.014 0.000 1.147 197 P CA 1.192 64.302 63.100 0.017 0.000 0.790 197 P CB 0.015 31.727 31.700 0.020 0.000 0.780 198 D N -2.777 117.636 120.400 0.023 0.000 2.204 198 D HA 0.139 4.795 4.640 0.026 0.000 0.337 198 D C 0.613 176.929 176.300 0.027 0.000 1.054 198 D CA -0.162 53.850 54.000 0.020 0.000 0.869 198 D CB -0.887 39.928 40.800 0.024 0.000 1.548 198 D HN 0.036 nan 8.370 nan 0.000 0.530 199 A N 1.933 124.779 122.820 0.043 0.000 2.483 199 A HA 0.491 4.827 4.320 0.026 0.000 0.238 199 A C -2.098 175.502 177.584 0.027 0.000 1.070 199 A CA -0.643 51.431 52.037 0.061 0.000 0.770 199 A CB -0.273 18.782 19.000 0.091 0.000 1.008 199 A HN 0.119 nan 8.150 nan 0.000 0.497 200 P HA 0.228 nan 4.420 nan 0.000 0.271 200 P C -0.590 176.569 177.300 -0.235 0.000 1.218 200 P CA -0.008 63.028 63.100 -0.106 0.000 0.780 200 P CB 0.722 32.407 31.700 -0.025 0.000 0.901 201 M N 2.870 122.170 119.600 -0.500 0.000 2.383 201 M HA 0.556 5.051 4.480 0.026 0.000 0.325 201 M C -1.776 174.089 176.300 -0.725 0.000 1.092 201 M CA -0.566 54.514 55.300 -0.367 0.000 0.961 201 M CB 0.917 33.407 32.600 -0.184 0.000 1.672 201 M HN 0.099 nan 8.290 nan 0.000 0.438 202 F N 3.438 123.415 119.950 0.045 0.000 2.556 202 F HA 0.664 5.206 4.527 0.025 0.000 0.314 202 F C -0.800 175.001 175.800 0.001 0.000 1.106 202 F CA -0.858 57.155 58.000 0.022 0.000 0.911 202 F CB 2.165 41.176 39.000 0.017 0.000 1.190 202 F HN 0.190 nan 8.300 nan 0.000 0.448 203 V N 4.573 124.580 119.914 0.155 0.000 2.376 203 V HA 0.305 4.440 4.120 0.026 0.000 0.287 203 V C -0.012 176.105 176.094 0.038 0.000 1.015 203 V CA -0.884 61.461 62.300 0.075 0.000 0.834 203 V CB 1.405 33.255 31.823 0.045 0.000 1.001 203 V HN 0.625 nan 8.190 nan 0.000 0.428 204 M N 3.151 122.746 119.600 -0.007 0.000 2.251 204 M HA 0.220 4.715 4.480 0.026 0.000 0.343 204 M C 1.481 177.757 176.300 -0.041 0.000 1.245 204 M CA 1.399 56.658 55.300 -0.067 0.000 1.061 204 M CB -0.349 32.202 32.600 -0.081 0.000 1.723 204 M HN 1.077 nan 8.290 nan 0.000 0.449 205 G N 2.529 111.291 108.800 -0.063 0.000 2.179 205 G HA2 -0.197 3.779 3.960 0.026 0.000 0.260 205 G HA3 -0.197 3.779 3.960 0.026 0.000 0.260 205 G C 0.502 175.394 174.900 -0.012 0.000 0.977 205 G CA 0.373 45.454 45.100 -0.031 0.000 0.641 205 G HN 0.557 nan 8.290 nan 0.000 0.533 206 V N 0.173 120.085 119.914 -0.004 0.000 3.054 206 V HA 0.242 4.378 4.120 0.026 0.000 0.227 206 V C 1.375 177.488 176.094 0.032 0.000 1.252 206 V CA 1.563 63.873 62.300 0.016 0.000 1.279 206 V CB 0.476 32.311 31.823 0.020 0.000 1.118 206 V HN 0.675 nan 8.190 nan 0.000 0.504 207 N N 0.257 118.995 118.700 0.062 0.000 2.301 207 N HA -0.026 4.730 4.740 0.026 0.000 0.247 207 N C 1.162 176.804 175.510 0.220 0.000 1.347 207 N CA 0.464 53.587 53.050 0.121 0.000 0.844 207 N CB -0.059 38.497 38.487 0.115 0.000 1.332 207 N HN 0.534 nan 8.380 nan 0.000 0.494 208 E N 1.778 122.016 120.200 0.063 0.000 2.209 208 E HA -0.238 4.128 4.350 0.026 0.000 0.196 208 E C 0.492 177.088 176.600 -0.007 0.000 0.993 208 E CA 1.350 57.691 56.400 -0.100 0.000 0.819 208 E CB -0.575 28.775 29.700 -0.583 0.000 0.745 208 E HN 0.506 nan 8.360 nan 0.000 0.477 209 N N 1.578 120.318 118.700 0.067 0.000 2.453 209 N HA -0.146 4.610 4.740 0.026 0.000 0.183 209 N C 0.808 176.450 175.510 0.220 0.000 1.041 209 N CA 1.247 54.409 53.050 0.186 0.000 0.900 209 N CB -0.357 38.205 38.487 0.125 0.000 0.961 209 N HN 0.067 nan 8.380 nan 0.000 0.443 210 D N -0.771 119.800 120.400 0.284 0.000 2.371 210 D HA -0.115 4.540 4.640 0.026 0.000 0.221 210 D C -0.254 176.309 176.300 0.439 0.000 0.986 210 D CA 0.315 54.522 54.000 0.345 0.000 0.899 210 D CB -0.451 40.581 40.800 0.386 0.000 0.902 210 D HN 0.408 nan 8.370 nan 0.000 0.530 211 Y N 1.829 122.226 120.300 0.162 0.000 2.526 211 Y HA 0.134 4.699 4.550 0.025 0.000 0.330 211 Y C 0.077 175.996 175.900 0.032 0.000 1.156 211 Y CA -0.360 57.693 58.100 -0.078 0.000 1.419 211 Y CB 0.320 38.521 38.460 -0.430 0.000 1.250 211 Y HN -0.285 nan 8.280 nan 0.000 0.540 212 N N 8.387 126.711 118.700 -0.626 0.000 2.564 212 N HA 0.311 5.067 4.740 0.026 0.000 0.248 212 N C -2.296 172.732 175.510 -0.804 0.000 0.986 212 N CA -2.474 50.256 53.050 -0.533 0.000 0.921 212 N CB 1.706 40.062 38.487 -0.217 0.000 1.136 212 N HN 0.361 nan 8.380 nan 0.000 0.509 213 P HA -0.079 nan 4.420 nan 0.000 0.217 213 P C 1.030 178.193 177.300 -0.229 0.000 1.151 213 P CA 1.199 64.040 63.100 -0.431 0.000 0.849 213 P CB 0.234 31.820 31.700 -0.190 0.000 0.787 214 G N -1.327 107.359 108.800 -0.191 0.000 2.712 214 G HA2 -0.077 3.898 3.960 0.026 0.000 0.212 214 G HA3 -0.077 3.898 3.960 0.026 0.000 0.212 214 G C 1.166 176.011 174.900 -0.092 0.000 1.142 214 G CA 0.831 45.864 45.100 -0.112 0.000 0.789 214 G HN 0.436 nan 8.290 nan 0.000 0.535 215 S N -1.241 114.388 115.700 -0.118 0.000 2.733 215 S HA 0.417 4.902 4.470 0.026 0.000 0.247 215 S C 0.502 175.081 174.600 -0.035 0.000 1.043 215 S CA -0.470 57.691 58.200 -0.064 0.000 1.066 215 S CB 0.121 63.290 63.200 -0.052 0.000 1.045 215 S HN 0.091 nan 8.310 nan 0.000 0.586 216 M N 2.407 121.977 119.600 -0.050 0.000 1.986 216 M HA 0.450 4.946 4.480 0.026 0.000 0.247 216 M C -0.072 176.312 176.300 0.140 0.000 0.851 216 M CA -0.441 54.904 55.300 0.075 0.000 0.785 216 M CB 1.136 33.829 32.600 0.155 0.000 1.554 216 M HN -0.055 nan 8.290 nan 0.000 0.361 217 N N 1.550 120.294 118.700 0.073 0.000 2.166 217 N HA 0.098 4.853 4.740 0.026 0.000 0.186 217 N C 0.052 175.593 175.510 0.052 0.000 1.019 217 N CA 1.230 54.302 53.050 0.037 0.000 0.856 217 N CB 0.287 38.779 38.487 0.007 0.000 0.993 217 N HN 0.501 nan 8.380 nan 0.000 0.426 218 I N 0.879 121.505 120.570 0.093 0.000 2.411 218 I HA 0.238 4.423 4.170 0.026 0.000 0.284 218 I C -0.387 175.826 176.117 0.160 0.000 1.012 218 I CA -0.829 60.531 61.300 0.100 0.000 1.119 218 I CB 1.796 39.849 38.000 0.088 0.000 1.261 218 I HN -0.243 nan 8.210 nan 0.000 0.448 219 V N 2.129 122.151 119.914 0.181 0.000 3.113 219 V HA 0.768 4.904 4.120 0.026 0.000 0.316 219 V C -0.365 175.850 176.094 0.201 0.000 1.125 219 V CA -0.586 61.874 62.300 0.267 0.000 1.026 219 V CB 1.979 34.041 31.823 0.399 0.000 1.080 219 V HN 0.639 nan 8.190 nan 0.000 0.444 220 S N 0.536 116.362 115.700 0.210 0.000 2.503 220 S HA 0.485 4.971 4.470 0.026 0.000 0.301 220 S C 0.084 174.800 174.600 0.192 0.000 1.087 220 S CA -0.426 57.872 58.200 0.164 0.000 1.042 220 S CB 1.376 64.640 63.200 0.106 0.000 1.043 220 S HN 0.996 nan 8.310 nan 0.000 0.489 221 N N 2.658 121.466 118.700 0.180 0.000 2.251 221 N HA 0.461 5.217 4.740 0.026 0.000 0.217 221 N C 0.393 176.041 175.510 0.230 0.000 1.124 221 N CA 0.730 53.872 53.050 0.153 0.000 0.843 221 N CB 0.026 38.514 38.487 0.001 0.000 1.024 221 N HN 1.022 nan 8.380 nan 0.000 0.501 222 A N -0.762 122.184 122.820 0.209 0.000 6.225 222 A HA -0.148 4.188 4.320 0.026 0.000 0.246 222 A C 0.264 178.001 177.584 0.254 0.000 2.218 222 A CA 0.493 52.638 52.037 0.179 0.000 0.703 222 A CB -2.063 17.015 19.000 0.130 0.000 0.991 222 A HN 0.792 nan 8.150 nan 0.000 0.360 223 S N -1.414 114.374 115.700 0.147 0.000 2.718 223 S HA 0.534 5.019 4.470 0.026 0.000 0.300 223 S C 1.509 176.143 174.600 0.058 0.000 1.117 223 S CA 0.247 58.454 58.200 0.011 0.000 1.002 223 S CB 0.915 64.109 63.200 -0.010 0.000 1.092 223 S HN 2.406 nan 8.310 nan 0.000 0.542 224 C N 0.159 119.395 119.300 -0.107 0.000 2.413 224 C HA -0.051 4.425 4.460 0.026 0.000 0.276 224 C C 2.572 177.596 174.990 0.057 0.000 1.236 224 C CA 1.405 60.511 59.018 0.147 0.000 1.735 224 C CB -2.357 25.548 27.740 0.275 0.000 2.031 224 C HN 0.907 nan 8.230 nan 0.000 0.474 225 T N 1.224 115.812 114.554 0.057 0.000 2.720 225 T HA -0.144 4.222 4.350 0.026 0.000 0.268 225 T C 1.851 176.430 174.700 -0.202 0.000 1.037 225 T CA 2.437 64.432 62.100 -0.174 0.000 1.144 225 T CB -0.744 68.164 68.868 0.066 0.000 0.864 225 T HN 0.718 nan 8.240 nan 0.000 0.444 226 T N 2.374 116.890 114.554 -0.063 0.000 2.746 226 T HA -0.080 4.286 4.350 0.026 0.000 0.267 226 T C 1.963 176.640 174.700 -0.038 0.000 1.039 226 T CA 0.818 62.895 62.100 -0.038 0.000 1.142 226 T CB -0.342 68.532 68.868 0.009 0.000 0.866 226 T HN 0.401 nan 8.240 nan 0.000 0.444 227 N N 0.378 119.080 118.700 0.004 0.000 2.364 227 N HA -0.088 4.668 4.740 0.026 0.000 0.183 227 N C 2.083 177.559 175.510 -0.057 0.000 1.022 227 N CA 0.782 53.847 53.050 0.024 0.000 0.883 227 N CB -0.241 38.327 38.487 0.135 0.000 0.965 227 N HN 0.406 nan 8.380 nan 0.000 0.438 228 C N 0.159 119.324 119.300 -0.224 0.000 2.522 228 C HA 0.107 4.583 4.460 0.026 0.000 0.280 228 C C 2.576 177.470 174.990 -0.160 0.000 1.303 228 C CA 0.024 58.868 59.018 -0.290 0.000 1.709 228 C CB -1.010 26.238 27.740 -0.820 0.000 2.071 228 C HN 0.305 nan 8.230 nan 0.000 0.492 229 L N 2.006 123.133 121.223 -0.159 0.000 2.109 229 L HA 0.221 4.576 4.340 0.026 0.000 0.207 229 L C 2.602 179.453 176.870 -0.032 0.000 1.086 229 L CA 2.362 57.155 54.840 -0.078 0.000 0.760 229 L CB -1.076 40.939 42.059 -0.073 0.000 0.910 229 L HN 0.374 nan 8.230 nan 0.000 0.437 230 A N 0.093 122.895 122.820 -0.030 0.000 1.877 230 A HA -0.053 4.282 4.320 0.026 0.000 0.216 230 A C -0.020 177.568 177.584 0.006 0.000 1.186 230 A CA 1.665 53.696 52.037 -0.009 0.000 0.620 230 A CB -1.923 17.073 19.000 -0.006 0.000 0.822 230 A HN 0.415 nan 8.150 nan 0.000 0.443 231 P HA -0.121 nan 4.420 nan 0.000 0.215 231 P C 1.694 179.010 177.300 0.026 0.000 1.157 231 P CA 0.767 63.879 63.100 0.021 0.000 0.863 231 P CB -0.097 31.620 31.700 0.029 0.000 0.787 232 L N -0.092 121.152 121.223 0.034 0.000 2.012 232 L HA -0.122 4.234 4.340 0.026 0.000 0.210 232 L C 2.222 179.123 176.870 0.052 0.000 1.073 232 L CA 2.173 57.043 54.840 0.049 0.000 0.748 232 L CB -1.585 40.525 42.059 0.084 0.000 0.891 232 L HN -0.116 nan 8.230 nan 0.000 0.431 233 A N -0.660 122.187 122.820 0.046 0.000 1.902 233 A HA -0.258 4.078 4.320 0.026 0.000 0.217 233 A C 2.454 180.089 177.584 0.085 0.000 1.181 233 A CA 1.915 53.987 52.037 0.059 0.000 0.623 233 A CB -0.633 18.382 19.000 0.026 0.000 0.818 233 A HN 0.527 nan 8.150 nan 0.000 0.443 234 K N -0.198 120.238 120.400 0.059 0.000 2.032 234 K HA -0.118 4.218 4.320 0.026 0.000 0.209 234 K C 1.833 178.473 176.600 0.066 0.000 1.048 234 K CA 1.770 58.099 56.287 0.071 0.000 0.927 234 K CB -0.323 32.200 32.500 0.040 0.000 0.712 234 K HN 0.219 nan 8.250 nan 0.000 0.441 235 V N 1.864 121.797 119.914 0.033 0.000 2.287 235 V HA -0.282 3.854 4.120 0.026 0.000 0.248 235 V C 2.416 178.524 176.094 0.023 0.000 1.053 235 V CA 1.522 63.821 62.300 -0.002 0.000 1.027 235 V CB -0.387 31.417 31.823 -0.033 0.000 0.646 235 V HN 0.360 nan 8.190 nan 0.000 0.447 236 I N -0.154 120.472 120.570 0.094 0.000 2.252 236 I HA -0.203 3.983 4.170 0.026 0.000 0.245 236 I C 2.422 178.664 176.117 0.209 0.000 1.102 236 I CA 2.032 63.457 61.300 0.208 0.000 1.385 236 I CB -1.408 36.706 38.000 0.191 0.000 1.064 236 I HN 0.461 nan 8.210 nan 0.000 0.414 237 H N 1.439 120.553 119.070 0.073 0.000 2.357 237 H HA -0.110 4.462 4.556 0.026 0.000 0.301 237 H C 2.033 177.370 175.328 0.014 0.000 1.082 237 H CA 1.865 57.946 56.048 0.056 0.000 1.342 237 H CB 0.067 29.850 29.762 0.034 0.000 1.389 237 H HN 0.332 nan 8.280 nan 0.000 0.511 238 E N -0.730 119.410 120.200 -0.100 0.000 2.274 238 E HA -0.133 4.233 4.350 0.026 0.000 0.194 238 E C 2.056 178.509 176.600 -0.246 0.000 0.996 238 E CA 0.696 56.987 56.400 -0.182 0.000 0.840 238 E CB 0.195 29.847 29.700 -0.081 0.000 0.772 238 E HN 0.266 nan 8.360 nan 0.000 0.491 239 R N -0.344 119.977 120.500 -0.299 0.000 2.105 239 R HA 0.039 4.394 4.340 0.026 0.000 0.214 239 R C 1.010 176.923 176.300 -0.646 0.000 1.091 239 R CA 1.192 56.951 56.100 -0.568 0.000 1.007 239 R CB 0.067 29.858 30.300 -0.848 0.000 0.912 239 R HN 0.055 nan 8.270 nan 0.000 0.450 240 F N -0.784 119.111 119.950 -0.092 0.000 2.752 240 F HA 0.489 5.031 4.527 0.026 0.000 0.310 240 F C 0.498 176.259 175.800 -0.064 0.000 1.097 240 F CA 0.216 58.181 58.000 -0.059 0.000 1.238 240 F CB 0.839 39.826 39.000 -0.022 0.000 1.061 240 F HN 0.196 nan 8.300 nan 0.000 0.591 241 G N 2.359 111.170 108.800 0.019 0.000 3.396 241 G HA2 -0.217 3.758 3.960 0.026 0.000 0.682 241 G HA3 -0.217 3.758 3.960 0.026 0.000 0.682 241 G C -0.599 174.425 174.900 0.208 0.000 0.924 241 G CA -0.829 44.265 45.100 -0.010 0.000 0.770 241 G HN 0.200 nan 8.290 nan 0.000 0.484 242 I N 3.372 124.197 120.570 0.425 0.000 2.322 242 I HA 0.121 4.306 4.170 0.026 0.000 0.292 242 I C 1.815 178.048 176.117 0.194 0.000 1.060 242 I CA -0.870 60.593 61.300 0.272 0.000 1.309 242 I CB 1.105 39.233 38.000 0.212 0.000 1.415 242 I HN 0.332 nan 8.210 nan 0.000 0.492 243 V N 5.618 125.616 119.914 0.140 0.000 2.283 243 V HA -0.116 4.019 4.120 0.026 0.000 0.243 243 V C 0.767 176.907 176.094 0.077 0.000 1.039 243 V CA 1.458 63.817 62.300 0.099 0.000 1.016 243 V CB -0.697 31.176 31.823 0.083 0.000 0.650 243 V HN 0.933 nan 8.190 nan 0.000 0.449 244 E N -1.150 119.101 120.200 0.086 0.000 2.388 244 E HA 0.607 4.973 4.350 0.026 0.000 0.280 244 E C -0.664 175.988 176.600 0.087 0.000 1.019 244 E CA -0.522 55.920 56.400 0.070 0.000 0.806 244 E CB 1.996 31.732 29.700 0.060 0.000 1.246 244 E HN 0.179 nan 8.360 nan 0.000 0.443 245 G N 1.080 109.916 108.800 0.061 0.000 2.696 245 G HA2 0.608 4.583 3.960 0.026 0.000 0.295 245 G HA3 0.608 4.583 3.960 0.026 0.000 0.295 245 G C -1.593 173.331 174.900 0.039 0.000 1.398 245 G CA -0.811 44.323 45.100 0.057 0.000 0.920 245 G HN 0.357 nan 8.290 nan 0.000 0.492 246 L N 1.799 123.044 121.223 0.036 0.000 2.438 246 L HA 0.602 4.957 4.340 0.026 0.000 0.270 246 L C -0.298 176.577 176.870 0.009 0.000 0.972 246 L CA -0.694 54.160 54.840 0.023 0.000 0.831 246 L CB 2.391 44.473 42.059 0.039 0.000 1.273 246 L HN 0.506 nan 8.230 nan 0.000 0.405 247 M N 2.528 122.128 119.600 0.000 0.000 2.436 247 M HA 0.540 5.035 4.480 0.026 0.000 0.331 247 M C -1.242 175.059 176.300 0.001 0.000 1.135 247 M CA -0.084 55.214 55.300 -0.003 0.000 0.987 247 M CB 2.046 34.641 32.600 -0.008 0.000 1.687 247 M HN 0.501 nan 8.290 nan 0.000 0.445 248 T N 2.341 116.906 114.554 0.018 0.000 2.829 248 T HA 0.385 4.751 4.350 0.026 0.000 0.280 248 T C -0.718 174.023 174.700 0.068 0.000 0.999 248 T CA -0.382 61.745 62.100 0.046 0.000 0.983 248 T CB 1.579 70.519 68.868 0.121 0.000 0.968 248 T HN 0.700 nan 8.240 nan 0.000 0.446 249 T N 2.636 117.247 114.554 0.096 0.000 2.770 249 T HA 0.479 4.844 4.350 0.026 0.000 0.283 249 T C -0.428 174.395 174.700 0.204 0.000 0.988 249 T CA -0.517 61.679 62.100 0.160 0.000 0.957 249 T CB 0.364 69.383 68.868 0.252 0.000 0.930 249 T HN 0.334 nan 8.240 nan 0.000 0.443 250 V N 7.614 127.625 119.914 0.162 0.000 2.372 250 V HA 0.332 4.468 4.120 0.026 0.000 0.261 250 V C 0.196 176.356 176.094 0.110 0.000 1.055 250 V CA -0.568 61.829 62.300 0.161 0.000 0.930 250 V CB 0.185 32.047 31.823 0.065 0.000 1.031 250 V HN 0.790 nan 8.190 nan 0.000 0.479 251 H N 3.186 122.290 119.070 0.057 0.000 2.589 251 H HA 0.438 5.009 4.556 0.026 0.000 0.351 251 H C -0.059 175.264 175.328 -0.009 0.000 1.074 251 H CA -0.458 55.590 56.048 0.001 0.000 1.203 251 H CB 2.173 31.963 29.762 0.046 0.000 1.558 251 H HN 0.587 nan 8.280 nan 0.000 0.522 252 S N 3.417 119.053 115.700 -0.106 0.000 2.566 252 S HA 0.006 4.491 4.470 0.026 0.000 0.280 252 S C -0.290 174.394 174.600 0.141 0.000 1.343 252 S CA -0.214 57.920 58.200 -0.109 0.000 1.036 252 S CB -0.088 62.942 63.200 -0.283 0.000 0.866 252 S HN 0.466 nan 8.310 nan 0.000 0.526 253 Y N 0.308 120.705 120.300 0.162 0.000 2.357 253 Y HA 0.565 5.130 4.550 0.026 0.000 0.340 253 Y C 0.783 176.764 175.900 0.135 0.000 1.260 253 Y CA -0.903 57.278 58.100 0.135 0.000 1.425 253 Y CB -0.374 38.140 38.460 0.090 0.000 1.326 253 Y HN 0.630 nan 8.280 nan 0.000 0.580 254 T N -2.655 112.104 114.554 0.342 0.000 2.831 254 T HA 0.662 5.027 4.350 0.026 0.000 0.287 254 T C 0.888 175.700 174.700 0.186 0.000 1.070 254 T CA -0.618 61.623 62.100 0.236 0.000 1.010 254 T CB 1.237 70.193 68.868 0.147 0.000 1.264 254 T HN 0.939 nan 8.240 nan 0.000 0.532 255 A N 0.545 123.447 122.820 0.138 0.000 2.076 255 A HA 0.007 4.342 4.320 0.026 0.000 0.220 255 A C 2.306 179.925 177.584 0.058 0.000 1.160 255 A CA 2.243 54.338 52.037 0.096 0.000 0.653 255 A CB -1.678 17.375 19.000 0.087 0.000 0.801 255 A HN 1.181 nan 8.150 nan 0.000 0.455 256 T N -2.752 111.833 114.554 0.051 0.000 3.085 256 T HA 0.072 4.438 4.350 0.026 0.000 0.263 256 T C 0.921 175.629 174.700 0.013 0.000 1.127 256 T CA 0.481 62.597 62.100 0.027 0.000 1.103 256 T CB -0.166 68.713 68.868 0.019 0.000 0.921 256 T HN 0.588 nan 8.240 nan 0.000 0.510 257 Q N 0.529 120.338 119.800 0.015 0.000 2.237 257 Q HA 0.446 4.802 4.340 0.026 0.000 0.219 257 Q C -0.320 175.639 176.000 -0.068 0.000 0.999 257 Q CA -0.732 55.057 55.803 -0.023 0.000 0.959 257 Q CB 0.748 29.476 28.738 -0.018 0.000 1.173 257 Q HN 0.137 nan 8.270 nan 0.000 0.527 258 K N 0.412 120.741 120.400 -0.117 0.000 2.203 258 K HA 0.205 4.541 4.320 0.026 0.000 0.251 258 K C 0.783 177.241 176.600 -0.238 0.000 0.944 258 K CA -0.181 56.029 56.287 -0.128 0.000 0.829 258 K CB 1.716 34.162 32.500 -0.089 0.000 1.125 258 K HN 0.800 nan 8.250 nan 0.000 0.430 259 T N -2.422 112.033 114.554 -0.164 0.000 2.821 259 T HA -0.035 4.330 4.350 0.026 0.000 0.267 259 T C 1.209 175.840 174.700 -0.115 0.000 1.046 259 T CA 0.831 62.843 62.100 -0.146 0.000 1.139 259 T CB -0.296 68.593 68.868 0.035 0.000 0.871 259 T HN 0.429 nan 8.240 nan 0.000 0.454 260 V N -1.959 117.907 119.914 -0.081 0.000 3.130 260 V HA 0.580 4.715 4.120 0.026 0.000 0.310 260 V C -1.552 174.504 176.094 -0.063 0.000 1.158 260 V CA -1.587 60.678 62.300 -0.059 0.000 1.029 260 V CB 1.659 33.464 31.823 -0.029 0.000 1.057 260 V HN -0.058 nan 8.190 nan 0.000 0.436 261 D N 2.137 122.506 120.400 -0.052 0.000 2.554 261 D HA 0.473 5.129 4.640 0.026 0.000 0.251 261 D C 0.437 176.704 176.300 -0.056 0.000 1.213 261 D CA 1.871 55.840 54.000 -0.052 0.000 0.900 261 D CB 0.535 41.307 40.800 -0.045 0.000 1.135 261 D HN 1.145 nan 8.370 nan 0.000 0.522 262 G N 1.976 110.741 108.800 -0.059 0.000 2.921 262 G HA2 0.617 4.593 3.960 0.026 0.000 0.291 262 G HA3 0.617 4.593 3.960 0.026 0.000 0.291 262 G C -2.935 171.927 174.900 -0.063 0.000 1.370 262 G CA -1.092 43.973 45.100 -0.059 0.000 0.847 262 G HN 0.166 nan 8.290 nan 0.000 0.532 263 P HA 0.426 nan 4.420 nan 0.000 0.282 263 P C -0.617 176.668 177.300 -0.024 0.000 1.262 263 P CA -0.168 62.895 63.100 -0.062 0.000 0.773 263 P CB 1.711 33.380 31.700 -0.053 0.000 0.879 264 S N 2.530 118.229 115.700 -0.001 0.000 2.486 264 S HA 0.173 4.659 4.470 0.026 0.000 0.144 264 S C 1.082 175.786 174.600 0.173 0.000 1.542 264 S CA -0.581 57.658 58.200 0.066 0.000 1.262 264 S CB -0.439 62.803 63.200 0.070 0.000 1.462 264 S HN 0.352 nan 8.310 nan 0.000 0.381 265 R N 1.873 122.459 120.500 0.142 0.000 2.139 265 R HA -0.052 4.303 4.340 0.026 0.000 0.243 265 R C 1.619 178.093 176.300 0.290 0.000 1.145 265 R CA 1.764 58.010 56.100 0.242 0.000 0.976 265 R CB -0.014 30.364 30.300 0.129 0.000 0.866 265 R HN 0.430 nan 8.270 nan 0.000 0.449 266 K N -1.280 119.217 120.400 0.162 0.000 2.296 266 K HA 0.076 4.411 4.320 0.026 0.000 0.200 266 K C -0.216 176.415 176.600 0.052 0.000 1.048 266 K CA 0.782 57.118 56.287 0.083 0.000 0.966 266 K CB 0.683 33.210 32.500 0.045 0.000 0.754 266 K HN 0.164 nan 8.250 nan 0.000 0.466 267 A N -0.112 122.783 122.820 0.124 0.000 2.686 267 A HA 0.141 4.476 4.320 0.026 0.000 0.299 267 A C -0.559 177.156 177.584 0.218 0.000 1.151 267 A CA -0.746 51.337 52.037 0.078 0.000 0.851 267 A CB -0.328 18.691 19.000 0.031 0.000 1.448 267 A HN 0.167 nan 8.150 nan 0.000 0.404 268 W N 1.450 122.741 121.300 -0.015 0.000 2.363 268 W HA -0.108 4.566 4.660 0.024 0.000 0.296 268 W C 2.041 178.552 176.519 -0.013 0.000 1.212 268 W CA 1.393 58.730 57.345 -0.013 0.000 1.260 268 W CB -0.338 29.116 29.460 -0.010 0.000 1.131 268 W HN 0.756 nan 8.180 nan 0.000 0.530 269 R N -0.170 120.469 120.500 0.230 0.000 2.120 269 R HA -0.130 4.226 4.340 0.026 0.000 0.234 269 R C 1.336 177.686 176.300 0.082 0.000 1.123 269 R CA 1.452 57.630 56.100 0.130 0.000 0.975 269 R CB -0.603 29.752 30.300 0.091 0.000 0.866 269 R HN 0.075 nan 8.270 nan 0.000 0.446 270 D N -0.235 120.210 120.400 0.074 0.000 2.348 270 D HA -0.049 4.606 4.640 0.026 0.000 0.216 270 D C 1.684 177.998 176.300 0.022 0.000 0.970 270 D CA 0.897 54.921 54.000 0.040 0.000 0.889 270 D CB -0.156 40.664 40.800 0.032 0.000 0.912 270 D HN 0.389 nan 8.370 nan 0.000 0.524 271 G N 0.104 108.924 108.800 0.032 0.000 2.623 271 G HA2 -0.104 3.871 3.960 0.026 0.000 0.214 271 G HA3 -0.104 3.871 3.960 0.026 0.000 0.214 271 G C 0.951 175.835 174.900 -0.027 0.000 1.138 271 G CA -0.165 44.932 45.100 -0.004 0.000 0.794 271 G HN 0.048 nan 8.290 nan 0.000 0.535 272 R N 0.762 121.255 120.500 -0.012 0.000 2.594 272 R HA 0.260 4.615 4.340 0.026 0.000 0.272 272 R C 0.804 177.069 176.300 -0.058 0.000 1.074 272 R CA -0.460 55.627 56.100 -0.023 0.000 1.105 272 R CB -0.033 30.272 30.300 0.007 0.000 1.008 272 R HN 0.078 nan 8.270 nan 0.000 0.472 273 G N 0.631 109.387 108.800 -0.072 0.000 2.202 273 G HA2 0.131 4.106 3.960 0.026 0.000 0.251 273 G HA3 0.131 4.106 3.960 0.026 0.000 0.251 273 G C 0.998 175.788 174.900 -0.183 0.000 1.219 273 G CA 0.305 45.325 45.100 -0.134 0.000 0.943 273 G HN 0.682 nan 8.290 nan 0.000 0.465 274 A N 2.831 125.414 122.820 -0.393 0.000 1.969 274 A HA -0.046 4.290 4.320 0.026 0.000 0.218 274 A C 1.870 179.285 177.584 -0.282 0.000 1.169 274 A CA 1.325 53.120 52.037 -0.403 0.000 0.635 274 A CB -0.276 18.300 19.000 -0.707 0.000 0.810 274 A HN 0.769 nan 8.150 nan 0.000 0.445 275 H N -0.924 118.071 119.070 -0.125 0.000 2.551 275 H HA 0.128 4.700 4.556 0.026 0.000 0.266 275 H C 1.366 176.704 175.328 0.017 0.000 0.964 275 H CA 0.993 57.012 56.048 -0.050 0.000 1.180 275 H CB 0.072 29.769 29.762 -0.109 0.000 1.408 275 H HN 0.666 nan 8.280 nan 0.000 0.563 276 Q N 0.015 119.857 119.800 0.070 0.000 2.378 276 Q HA 0.117 4.473 4.340 0.026 0.000 0.216 276 Q C -0.012 176.018 176.000 0.050 0.000 0.892 276 Q CA 0.078 55.914 55.803 0.055 0.000 0.931 276 Q CB 0.962 29.716 28.738 0.027 0.000 1.086 276 Q HN 0.247 nan 8.270 nan 0.000 0.528 277 N N 0.241 118.973 118.700 0.054 0.000 2.229 277 N HA 0.369 5.125 4.740 0.026 0.000 0.298 277 N C -1.115 174.444 175.510 0.083 0.000 1.114 277 N CA -0.484 52.599 53.050 0.056 0.000 0.776 277 N CB 2.067 40.581 38.487 0.045 0.000 1.501 277 N HN -0.021 nan 8.380 nan 0.000 0.474 278 I N 2.159 122.775 120.570 0.075 0.000 2.396 278 I HA 0.276 4.461 4.170 0.026 0.000 0.289 278 I C 0.082 176.293 176.117 0.157 0.000 1.056 278 I CA -0.010 61.351 61.300 0.102 0.000 1.365 278 I CB 0.417 38.431 38.000 0.023 0.000 1.407 278 I HN 0.243 nan 8.210 nan 0.000 0.509 279 I N 8.716 129.408 120.570 0.203 0.000 2.411 279 I HA 0.323 4.508 4.170 0.026 0.000 0.284 279 I C -2.377 173.857 176.117 0.195 0.000 1.012 279 I CA -2.131 59.273 61.300 0.174 0.000 1.119 279 I CB 1.657 39.722 38.000 0.108 0.000 1.261 279 I HN 0.235 nan 8.210 nan 0.000 0.448 280 P HA 0.237 nan 4.420 nan 0.000 0.271 280 P C -0.882 176.368 177.300 -0.084 0.000 1.216 280 P CA -0.099 62.958 63.100 -0.071 0.000 0.771 280 P CB 0.967 32.627 31.700 -0.068 0.000 0.864 281 A N 2.294 125.018 122.820 -0.159 0.000 2.515 281 A HA 0.612 4.947 4.320 0.026 0.000 0.298 281 A C -0.302 177.198 177.584 -0.140 0.000 1.059 281 A CA -0.484 51.487 52.037 -0.110 0.000 0.698 281 A CB 1.011 19.965 19.000 -0.076 0.000 1.289 281 A HN 0.381 nan 8.150 nan 0.000 0.404 282 S N 0.369 116.005 115.700 -0.107 0.000 2.579 282 S HA 0.575 5.061 4.470 0.026 0.000 0.275 282 S C 0.243 174.791 174.600 -0.087 0.000 1.345 282 S CA 0.200 58.342 58.200 -0.097 0.000 1.031 282 S CB 0.969 64.122 63.200 -0.079 0.000 0.892 282 S HN 1.066 nan 8.310 nan 0.000 0.529 283 T N -0.072 114.436 114.554 -0.077 0.000 3.041 283 T HA 0.514 4.879 4.350 0.026 0.000 0.321 283 T C 0.760 175.430 174.700 -0.049 0.000 1.184 283 T CA -0.289 61.774 62.100 -0.062 0.000 1.050 283 T CB 1.033 69.866 68.868 -0.058 0.000 1.159 283 T HN 0.609 nan 8.240 nan 0.000 0.469 284 G N 1.659 110.436 108.800 -0.039 0.000 2.920 284 G HA2 0.329 4.304 3.960 0.026 0.000 0.208 284 G HA3 0.329 4.304 3.960 0.026 0.000 0.208 284 G C 1.502 176.386 174.900 -0.027 0.000 1.159 284 G CA 0.625 45.705 45.100 -0.032 0.000 0.784 284 G HN 0.990 nan 8.290 nan 0.000 0.535 285 A N 0.947 123.751 122.820 -0.026 0.000 1.972 285 A HA 0.248 4.583 4.320 0.026 0.000 0.219 285 A C 2.695 180.264 177.584 -0.025 0.000 1.169 285 A CA 2.056 54.081 52.037 -0.020 0.000 0.635 285 A CB -0.412 18.580 19.000 -0.013 0.000 0.810 285 A HN 0.592 nan 8.150 nan 0.000 0.446 286 A N -0.560 122.244 122.820 -0.027 0.000 1.874 286 A HA -0.042 4.293 4.320 0.026 0.000 0.214 286 A C 2.105 179.672 177.584 -0.028 0.000 1.189 286 A CA 1.504 53.525 52.037 -0.027 0.000 0.615 286 A CB -0.379 18.607 19.000 -0.024 0.000 0.830 286 A HN 0.446 nan 8.150 nan 0.000 0.443 287 K N -0.254 120.129 120.400 -0.028 0.000 2.103 287 K HA -0.155 4.180 4.320 0.026 0.000 0.207 287 K C 2.187 178.768 176.600 -0.032 0.000 1.048 287 K CA 1.169 57.438 56.287 -0.030 0.000 0.930 287 K CB -0.306 32.177 32.500 -0.028 0.000 0.716 287 K HN 0.443 nan 8.250 nan 0.000 0.444 288 A N 0.742 123.545 122.820 -0.029 0.000 2.024 288 A HA -0.119 4.216 4.320 0.026 0.000 0.220 288 A C 2.199 179.763 177.584 -0.034 0.000 1.164 288 A CA 1.292 53.311 52.037 -0.030 0.000 0.643 288 A CB -0.453 18.535 19.000 -0.020 0.000 0.806 288 A HN 0.111 nan 8.150 nan 0.000 0.451 289 V N 0.501 120.395 119.914 -0.033 0.000 2.490 289 V HA -0.209 3.927 4.120 0.026 0.000 0.250 289 V C 2.888 178.955 176.094 -0.044 0.000 1.061 289 V CA 2.285 64.564 62.300 -0.035 0.000 1.064 289 V CB -1.150 30.654 31.823 -0.033 0.000 0.670 289 V HN 0.866 nan 8.190 nan 0.000 0.461 290 T N -2.996 111.529 114.554 -0.047 0.000 3.085 290 T HA -0.058 4.308 4.350 0.026 0.000 0.263 290 T C 1.713 176.383 174.700 -0.050 0.000 1.127 290 T CA 0.560 62.627 62.100 -0.055 0.000 1.103 290 T CB -0.115 68.722 68.868 -0.052 0.000 0.921 290 T HN 0.365 nan 8.240 nan 0.000 0.510 291 K N 1.211 121.582 120.400 -0.050 0.000 2.076 291 K HA 0.072 4.407 4.320 0.026 0.000 0.204 291 K C 2.447 179.008 176.600 -0.065 0.000 1.051 291 K CA 1.401 57.653 56.287 -0.057 0.000 0.949 291 K CB -0.361 32.101 32.500 -0.064 0.000 0.726 291 K HN 0.522 nan 8.250 nan 0.000 0.443 292 V N -1.106 118.772 119.914 -0.061 0.000 3.235 292 V HA 0.164 4.299 4.120 0.026 0.000 0.259 292 V C 1.073 177.149 176.094 -0.029 0.000 1.133 292 V CA 0.563 62.830 62.300 -0.054 0.000 1.128 292 V CB -0.313 31.484 31.823 -0.042 0.000 0.757 292 V HN 0.043 nan 8.190 nan 0.000 0.469 293 I N 1.339 121.887 120.570 -0.036 0.000 2.621 293 I HA 0.361 4.546 4.170 0.026 0.000 0.276 293 I C -1.983 174.101 176.117 -0.055 0.000 1.118 293 I CA -1.737 59.541 61.300 -0.037 0.000 1.159 293 I CB 1.760 39.732 38.000 -0.047 0.000 1.357 293 I HN 0.019 nan 8.210 nan 0.000 0.513 294 P HA -0.192 nan 4.420 nan 0.000 0.221 294 P C 1.294 178.566 177.300 -0.046 0.000 1.145 294 P CA 1.094 64.171 63.100 -0.038 0.000 0.795 294 P CB 0.076 31.764 31.700 -0.020 0.000 0.775 295 E N 0.174 120.342 120.200 -0.052 0.000 2.409 295 E HA -0.114 4.251 4.350 0.026 0.000 0.198 295 E C 1.456 177.967 176.600 -0.148 0.000 1.024 295 E CA 0.826 57.190 56.400 -0.060 0.000 0.861 295 E CB -1.006 28.701 29.700 0.011 0.000 0.788 295 E HN 0.345 nan 8.360 nan 0.000 0.521 296 L N 0.715 121.826 121.223 -0.188 0.000 2.592 296 L HA 0.147 4.503 4.340 0.026 0.000 0.227 296 L C 1.328 178.141 176.870 -0.095 0.000 1.127 296 L CA -0.239 54.487 54.840 -0.191 0.000 0.884 296 L CB -0.169 41.765 42.059 -0.208 0.000 1.065 296 L HN -0.054 nan 8.230 nan 0.000 0.457 297 K N 1.090 121.449 120.400 -0.068 0.000 2.550 297 K HA -0.006 4.329 4.320 0.026 0.000 0.280 297 K C 1.226 177.806 176.600 -0.033 0.000 0.987 297 K CA 1.060 57.321 56.287 -0.044 0.000 1.048 297 K CB 0.320 32.801 32.500 -0.032 0.000 0.879 297 K HN 0.279 nan 8.250 nan 0.000 0.491 298 G N 3.572 112.356 108.800 -0.027 0.000 2.212 298 G HA2 -0.317 3.659 3.960 0.026 0.000 0.266 298 G HA3 -0.317 3.659 3.960 0.026 0.000 0.266 298 G C 0.627 175.519 174.900 -0.014 0.000 0.978 298 G CA 0.822 45.911 45.100 -0.018 0.000 0.632 298 G HN 0.730 nan 8.290 nan 0.000 0.537 299 K N -0.707 119.680 120.400 -0.022 0.000 2.358 299 K HA 0.522 4.857 4.320 0.026 0.000 0.200 299 K C 0.425 177.021 176.600 -0.007 0.000 1.030 299 K CA 0.120 56.400 56.287 -0.012 0.000 1.097 299 K CB 0.672 33.158 32.500 -0.024 0.000 0.862 299 K HN 0.346 nan 8.250 nan 0.000 0.534 300 L N 0.269 121.483 121.223 -0.016 0.000 2.470 300 L HA 0.363 4.719 4.340 0.026 0.000 0.268 300 L C -0.526 176.335 176.870 -0.015 0.000 0.964 300 L CA -0.500 54.332 54.840 -0.013 0.000 0.839 300 L CB 2.362 44.407 42.059 -0.023 0.000 1.276 300 L HN -0.121 nan 8.230 nan 0.000 0.403 301 T N 1.018 115.566 114.554 -0.010 0.000 2.647 301 T HA 0.925 5.290 4.350 0.026 0.000 0.295 301 T C -0.898 173.791 174.700 -0.018 0.000 1.126 301 T CA 0.056 62.145 62.100 -0.018 0.000 1.040 301 T CB 2.217 71.074 68.868 -0.019 0.000 1.472 301 T HN 0.887 nan 8.240 nan 0.000 0.500 302 G N 0.410 109.193 108.800 -0.028 0.000 2.349 302 G HA2 0.551 4.526 3.960 0.026 0.000 0.294 302 G HA3 0.551 4.526 3.960 0.026 0.000 0.294 302 G C -1.697 173.166 174.900 -0.061 0.000 1.380 302 G CA -0.135 44.944 45.100 -0.036 0.000 0.811 302 G HN 1.013 nan 8.290 nan 0.000 0.519 303 M N -1.448 118.101 119.600 -0.086 0.000 3.213 303 M HA 0.973 5.469 4.480 0.026 0.000 0.278 303 M C -0.542 175.658 176.300 -0.166 0.000 1.332 303 M CA -0.858 54.354 55.300 -0.146 0.000 0.810 303 M CB 1.293 33.768 32.600 -0.209 0.000 1.676 303 M HN 2.022 nan 8.290 nan 0.000 0.463 304 A N 0.111 122.781 122.820 -0.250 0.000 2.498 304 A HA 0.912 5.248 4.320 0.026 0.000 0.298 304 A C -1.992 175.385 177.584 -0.346 0.000 1.075 304 A CA -0.545 51.385 52.037 -0.179 0.000 0.714 304 A CB 1.152 20.104 19.000 -0.079 0.000 1.299 304 A HN 0.679 nan 8.150 nan 0.000 0.407 305 F N 1.796 121.773 119.950 0.045 0.000 2.460 305 F HA 0.497 5.040 4.527 0.026 0.000 0.341 305 F C 0.629 176.475 175.800 0.076 0.000 1.130 305 F CA -0.578 57.450 58.000 0.047 0.000 0.962 305 F CB 1.696 40.719 39.000 0.039 0.000 1.171 305 F HN 0.403 nan 8.300 nan 0.000 0.436 306 R N 2.879 123.521 120.500 0.238 0.000 2.340 306 R HA 0.601 4.956 4.340 0.026 0.000 0.300 306 R C -0.479 175.949 176.300 0.213 0.000 1.069 306 R CA -0.377 55.850 56.100 0.211 0.000 0.984 306 R CB 1.183 31.576 30.300 0.155 0.000 1.003 306 R HN 0.563 nan 8.270 nan 0.000 0.459 307 V N 0.326 120.359 119.914 0.199 0.000 3.102 307 V HA 0.568 4.703 4.120 0.026 0.000 0.312 307 V C -2.506 173.719 176.094 0.218 0.000 1.135 307 V CA -2.644 59.756 62.300 0.167 0.000 1.022 307 V CB 2.569 34.455 31.823 0.105 0.000 1.056 307 V HN 0.437 nan 8.190 nan 0.000 0.436 308 P HA 0.230 nan 4.420 nan 0.000 0.225 308 P C -0.263 177.172 177.300 0.224 0.000 1.768 308 P CA 0.394 63.729 63.100 0.392 0.000 0.943 308 P CB -0.685 31.189 31.700 0.290 0.000 1.936 309 T N -3.155 111.344 114.554 -0.091 0.000 2.863 309 T HA 0.437 4.802 4.350 0.026 0.000 0.285 309 T C -2.243 171.934 174.700 -0.871 0.000 1.009 309 T CA -2.554 59.374 62.100 -0.286 0.000 0.989 309 T CB 2.369 71.145 68.868 -0.153 0.000 1.004 309 T HN -0.161 nan 8.240 nan 0.000 0.455 310 P HA 0.207 nan 4.420 nan 0.000 0.231 310 P C -0.258 176.833 177.300 -0.349 0.000 1.168 310 P CA 0.768 63.486 63.100 -0.636 0.000 0.779 310 P CB 0.119 31.726 31.700 -0.156 0.000 0.844 311 D N -2.001 118.234 120.400 -0.276 0.000 2.720 311 D HA 0.334 4.989 4.640 0.026 0.000 0.239 311 D C -1.655 174.556 176.300 -0.149 0.000 1.218 311 D CA -0.277 53.623 54.000 -0.166 0.000 0.748 311 D CB 1.210 41.953 40.800 -0.094 0.000 1.387 311 D HN -0.241 nan 8.370 nan 0.000 0.438 312 V N 0.702 120.524 119.914 -0.154 0.000 3.256 312 V HA 0.102 4.238 4.120 0.026 0.000 0.469 312 V C -0.455 175.471 176.094 -0.280 0.000 0.682 312 V CA 0.136 62.353 62.300 -0.137 0.000 2.010 312 V CB -0.850 30.979 31.823 0.010 0.000 2.471 312 V HN 0.675 nan 8.190 nan 0.000 0.498 313 S N 2.078 117.457 115.700 -0.535 0.000 2.704 313 S HA 0.931 5.417 4.470 0.026 0.000 0.296 313 S C -0.655 173.690 174.600 -0.426 0.000 1.138 313 S CA -0.293 57.502 58.200 -0.674 0.000 0.875 313 S CB 2.561 64.934 63.200 -1.378 0.000 1.151 313 S HN 1.687 nan 8.310 nan 0.000 0.500 314 V N 1.335 121.110 119.914 -0.231 0.000 2.808 314 V HA 0.659 4.795 4.120 0.026 0.000 0.308 314 V C -1.346 174.740 176.094 -0.012 0.000 1.099 314 V CA -0.454 61.690 62.300 -0.261 0.000 0.920 314 V CB 1.888 33.180 31.823 -0.885 0.000 1.014 314 V HN 0.678 nan 8.190 nan 0.000 0.425 315 V N 5.141 125.047 119.914 -0.014 0.000 2.481 315 V HA 0.527 4.662 4.120 0.026 0.000 0.286 315 V C -0.591 175.428 176.094 -0.126 0.000 1.042 315 V CA -0.259 62.027 62.300 -0.022 0.000 0.928 315 V CB 1.845 33.645 31.823 -0.039 0.000 0.986 315 V HN 0.968 nan 8.190 nan 0.000 0.462 316 D N 4.753 125.108 120.400 -0.075 0.000 2.446 316 D HA 0.269 4.924 4.640 0.026 0.000 0.251 316 D C -1.088 175.185 176.300 -0.045 0.000 1.137 316 D CA -0.441 53.510 54.000 -0.082 0.000 0.890 316 D CB 1.457 42.216 40.800 -0.068 0.000 1.071 316 D HN 0.305 nan 8.370 nan 0.000 0.528 317 L N 3.737 124.935 121.223 -0.042 0.000 2.262 317 L HA 0.484 4.840 4.340 0.026 0.000 0.288 317 L C -0.566 176.277 176.870 -0.045 0.000 1.035 317 L CA -0.095 54.731 54.840 -0.023 0.000 0.820 317 L CB 1.291 43.352 42.059 0.004 0.000 1.204 317 L HN 0.228 nan 8.230 nan 0.000 0.424 318 T N 5.184 119.703 114.554 -0.060 0.000 2.738 318 T HA 0.489 4.854 4.350 0.026 0.000 0.298 318 T C -0.317 174.341 174.700 -0.071 0.000 0.962 318 T CA -0.299 61.719 62.100 -0.137 0.000 0.972 318 T CB -0.154 68.629 68.868 -0.141 0.000 0.928 318 T HN 0.799 nan 8.240 nan 0.000 0.474 319 C N 3.130 122.378 119.300 -0.087 0.000 2.797 319 C HA 0.756 5.231 4.460 0.026 0.000 0.306 319 C C -0.354 174.734 174.990 0.164 0.000 1.207 319 C CA -1.404 57.649 59.018 0.058 0.000 1.507 319 C CB 1.436 29.210 27.740 0.057 0.000 2.028 319 C HN 0.688 nan 8.230 nan 0.000 0.475 320 R N 1.941 122.596 120.500 0.259 0.000 2.265 320 R HA 0.664 5.020 4.340 0.026 0.000 0.319 320 R C -1.116 175.280 176.300 0.159 0.000 1.006 320 R CA -0.295 55.971 56.100 0.276 0.000 0.880 320 R CB 0.870 31.288 30.300 0.198 0.000 1.077 320 R HN 0.891 nan 8.270 nan 0.000 0.454 321 L N 2.591 123.893 121.223 0.131 0.000 2.334 321 L HA 0.405 4.760 4.340 0.026 0.000 0.276 321 L C 1.259 178.191 176.870 0.103 0.000 1.014 321 L CA -0.516 54.389 54.840 0.109 0.000 0.815 321 L CB 1.858 43.945 42.059 0.048 0.000 1.268 321 L HN 0.679 nan 8.230 nan 0.000 0.428 322 A N 2.476 125.365 122.820 0.115 0.000 1.832 322 A HA -0.028 4.307 4.320 0.026 0.000 0.214 322 A C 0.886 178.524 177.584 0.091 0.000 1.204 322 A CA 0.881 52.971 52.037 0.089 0.000 0.606 322 A CB -0.264 18.781 19.000 0.076 0.000 0.849 322 A HN 0.778 nan 8.150 nan 0.000 0.445 323 Q N 0.671 120.548 119.800 0.129 0.000 2.299 323 Q HA 0.323 4.679 4.340 0.026 0.000 0.246 323 Q C -2.419 173.680 176.000 0.165 0.000 0.935 323 Q CA -2.357 53.533 55.803 0.145 0.000 0.887 323 Q CB 0.404 29.244 28.738 0.169 0.000 1.223 323 Q HN 0.279 nan 8.270 nan 0.000 0.439 324 P HA -0.105 nan 4.420 nan 0.000 0.261 324 P C -1.230 176.124 177.300 0.091 0.000 1.173 324 P CA 0.508 63.658 63.100 0.084 0.000 0.760 324 P CB 0.395 32.141 31.700 0.077 0.000 0.783 325 A N 5.258 128.021 122.820 -0.094 0.000 3.159 325 A HA 0.448 4.783 4.320 0.026 0.000 0.330 325 A C -2.371 175.084 177.584 -0.215 0.000 1.032 325 A CA -1.433 50.343 52.037 -0.435 0.000 0.841 325 A CB 0.281 18.632 19.000 -1.083 0.000 1.093 325 A HN 0.316 nan 8.150 nan 0.000 0.478 326 P HA -0.064 nan 4.420 nan 0.000 0.267 326 P C 0.267 177.597 177.300 0.051 0.000 1.200 326 P CA 0.232 63.353 63.100 0.036 0.000 0.772 326 P CB 0.706 32.445 31.700 0.065 0.000 0.855 327 Y N 2.468 122.763 120.300 -0.008 0.000 2.242 327 Y HA -0.247 4.318 4.550 0.026 0.000 0.291 327 Y C 2.668 178.609 175.900 0.068 0.000 1.137 327 Y CA 2.577 60.690 58.100 0.022 0.000 1.181 327 Y CB -0.613 37.872 38.460 0.042 0.000 0.989 327 Y HN 0.430 nan 8.280 nan 0.000 0.527 328 S N -0.117 115.683 115.700 0.167 0.000 2.387 328 S HA -0.288 4.197 4.470 0.026 0.000 0.230 328 S C 2.185 176.811 174.600 0.043 0.000 1.035 328 S CA 1.166 59.429 58.200 0.104 0.000 1.014 328 S CB -1.043 62.218 63.200 0.102 0.000 0.836 328 S HN 0.471 nan 8.310 nan 0.000 0.466 329 A N 1.651 124.508 122.820 0.062 0.000 1.929 329 A HA 0.224 4.559 4.320 0.026 0.000 0.216 329 A C 2.192 179.878 177.584 0.170 0.000 1.176 329 A CA 1.065 53.180 52.037 0.131 0.000 0.628 329 A CB -0.708 18.439 19.000 0.244 0.000 0.816 329 A HN 0.556 nan 8.150 nan 0.000 0.444 330 I N -0.115 120.465 120.570 0.015 0.000 2.163 330 I HA -0.307 3.878 4.170 0.026 0.000 0.243 330 I C 2.430 178.422 176.117 -0.208 0.000 1.085 330 I CA 1.672 62.916 61.300 -0.093 0.000 1.347 330 I CB -0.243 37.514 38.000 -0.405 0.000 1.044 330 I HN 0.276 nan 8.210 nan 0.000 0.408 331 K N 0.252 120.519 120.400 -0.221 0.000 2.057 331 K HA -0.173 4.163 4.320 0.026 0.000 0.207 331 K C 2.084 178.536 176.600 -0.247 0.000 1.049 331 K CA 1.111 57.319 56.287 -0.130 0.000 0.931 331 K CB -0.154 32.410 32.500 0.107 0.000 0.714 331 K HN 0.217 nan 8.250 nan 0.000 0.440 332 E N 0.732 120.838 120.200 -0.157 0.000 2.110 332 E HA -0.142 4.224 4.350 0.026 0.000 0.193 332 E C 2.019 178.505 176.600 -0.190 0.000 0.988 332 E CA 1.119 57.413 56.400 -0.177 0.000 0.804 332 E CB -0.193 29.450 29.700 -0.095 0.000 0.745 332 E HN 0.310 nan 8.360 nan 0.000 0.458 333 A N 0.797 123.530 122.820 -0.144 0.000 1.902 333 A HA -0.140 4.195 4.320 0.026 0.000 0.217 333 A C 2.602 180.067 177.584 -0.198 0.000 1.181 333 A CA 1.575 53.520 52.037 -0.154 0.000 0.623 333 A CB -0.623 18.311 19.000 -0.109 0.000 0.818 333 A HN 0.145 nan 8.150 nan 0.000 0.443 334 V N 0.045 119.791 119.914 -0.280 0.000 2.307 334 V HA -0.232 3.903 4.120 0.026 0.000 0.245 334 V C 2.483 178.423 176.094 -0.257 0.000 1.045 334 V CA 2.232 64.347 62.300 -0.308 0.000 1.024 334 V CB -0.682 30.781 31.823 -0.600 0.000 0.651 334 V HN 0.592 nan 8.190 nan 0.000 0.449 335 K N 0.119 120.242 120.400 -0.460 0.000 2.103 335 K HA -0.205 4.130 4.320 0.026 0.000 0.207 335 K C 2.183 178.646 176.600 -0.229 0.000 1.048 335 K CA 1.625 57.625 56.287 -0.478 0.000 0.930 335 K CB -0.291 31.765 32.500 -0.739 0.000 0.716 335 K HN 0.466 nan 8.250 nan 0.000 0.444 336 A N 0.705 123.408 122.820 -0.195 0.000 1.929 336 A HA -0.036 4.299 4.320 0.026 0.000 0.216 336 A C 2.234 179.764 177.584 -0.090 0.000 1.176 336 A CA 1.582 53.544 52.037 -0.125 0.000 0.628 336 A CB -0.525 18.403 19.000 -0.119 0.000 0.816 336 A HN 0.423 nan 8.150 nan 0.000 0.444 337 A N 0.125 122.889 122.820 -0.094 0.000 1.858 337 A HA 0.157 4.493 4.320 0.026 0.000 0.216 337 A C 2.528 180.096 177.584 -0.027 0.000 1.190 337 A CA 2.107 54.110 52.037 -0.058 0.000 0.617 337 A CB -1.137 17.827 19.000 -0.059 0.000 0.827 337 A HN 1.062 nan 8.150 nan 0.000 0.443 338 A N -0.270 122.536 122.820 -0.024 0.000 1.908 338 A HA -0.201 4.135 4.320 0.026 0.000 0.218 338 A C 2.098 179.696 177.584 0.024 0.000 1.181 338 A CA 1.952 54.002 52.037 0.022 0.000 0.627 338 A CB -0.439 18.591 19.000 0.049 0.000 0.818 338 A HN 0.552 nan 8.150 nan 0.000 0.445 339 K N -1.148 119.248 120.400 -0.007 0.000 2.296 339 K HA 0.065 4.400 4.320 0.026 0.000 0.200 339 K C 1.527 178.128 176.600 0.003 0.000 1.048 339 K CA 0.638 56.925 56.287 0.000 0.000 0.966 339 K CB 0.021 32.508 32.500 -0.022 0.000 0.754 339 K HN 0.493 nan 8.250 nan 0.000 0.466 340 G N 0.889 109.686 108.800 -0.006 0.000 2.851 340 G HA2 0.028 4.003 3.960 0.026 0.000 0.208 340 G HA3 0.028 4.003 3.960 0.026 0.000 0.208 340 G C -1.778 173.122 174.900 0.000 0.000 1.894 340 G CA -0.368 44.728 45.100 -0.006 0.000 0.732 340 G HN -0.082 nan 8.290 nan 0.000 0.802 341 P HA 0.013 nan 4.420 nan 0.000 0.223 341 P C 0.948 178.250 177.300 0.003 0.000 1.144 341 P CA 1.218 64.315 63.100 -0.004 0.000 0.783 341 P CB 0.123 31.815 31.700 -0.013 0.000 0.771 342 M N -1.486 118.121 119.600 0.012 0.000 2.596 342 M HA 0.283 4.778 4.480 0.026 0.000 0.364 342 M C 0.228 176.563 176.300 0.058 0.000 1.158 342 M CA -0.561 54.756 55.300 0.028 0.000 0.940 342 M CB 0.809 33.425 32.600 0.027 0.000 1.388 342 M HN -0.222 nan 8.290 nan 0.000 0.522 343 A N 0.582 123.433 122.820 0.052 0.000 2.567 343 A HA 0.412 4.747 4.320 0.026 0.000 0.240 343 A C 1.434 179.073 177.584 0.091 0.000 1.053 343 A CA 1.335 53.420 52.037 0.079 0.000 0.755 343 A CB -0.416 18.617 19.000 0.054 0.000 0.978 343 A HN 0.928 nan 8.150 nan 0.000 0.507 344 G N 1.343 110.238 108.800 0.158 0.000 2.253 344 G HA2 -0.260 3.715 3.960 0.026 0.000 0.251 344 G HA3 -0.260 3.715 3.960 0.026 0.000 0.251 344 G C 0.751 175.706 174.900 0.092 0.000 0.998 344 G CA 0.574 45.711 45.100 0.062 0.000 0.621 344 G HN 0.638 nan 8.290 nan 0.000 0.524 345 I N -0.580 120.085 120.570 0.158 0.000 2.899 345 I HA 0.411 4.596 4.170 0.026 0.000 0.257 345 I C 0.954 177.193 176.117 0.204 0.000 1.115 345 I CA 0.506 61.889 61.300 0.137 0.000 1.451 345 I CB -0.478 37.563 38.000 0.069 0.000 1.251 345 I HN 0.262 nan 8.210 nan 0.000 0.456 346 L N 1.125 122.452 121.223 0.175 0.000 2.322 346 L HA 0.755 5.111 4.340 0.026 0.000 0.281 346 L C -0.338 176.582 176.870 0.083 0.000 1.014 346 L CA -0.320 54.594 54.840 0.124 0.000 0.815 346 L CB 1.305 43.410 42.059 0.077 0.000 1.247 346 L HN 0.120 nan 8.230 nan 0.000 0.421 347 A N 4.088 126.893 122.820 -0.024 0.000 2.386 347 A HA 0.721 5.056 4.320 0.026 0.000 0.308 347 A C -1.983 175.661 177.584 0.099 0.000 1.128 347 A CA -0.475 51.477 52.037 -0.142 0.000 0.789 347 A CB 1.133 19.724 19.000 -0.682 0.000 1.325 347 A HN 0.743 nan 8.150 nan 0.000 0.437 348 Y N 0.071 120.379 120.300 0.013 0.000 2.373 348 Y HA 0.633 5.198 4.550 0.026 0.000 0.336 348 Y C -0.234 175.747 175.900 0.136 0.000 0.979 348 Y CA -0.100 58.078 58.100 0.130 0.000 1.080 348 Y CB 2.088 40.594 38.460 0.077 0.000 1.190 348 Y HN 0.785 nan 8.280 nan 0.000 0.446 349 T N 4.377 118.712 114.554 -0.365 0.000 2.909 349 T HA 0.363 4.729 4.350 0.026 0.000 0.299 349 T C -0.277 174.185 174.700 -0.396 0.000 1.073 349 T CA -0.467 61.476 62.100 -0.261 0.000 0.999 349 T CB 1.474 70.341 68.868 -0.002 0.000 1.098 349 T HN 0.861 nan 8.240 nan 0.000 0.477 350 E N 1.380 121.473 120.200 -0.179 0.000 2.583 350 E HA 0.162 4.528 4.350 0.026 0.000 0.213 350 E C -0.571 176.021 176.600 -0.012 0.000 0.989 350 E CA -0.374 55.986 56.400 -0.066 0.000 0.991 350 E CB 0.544 30.268 29.700 0.040 0.000 1.040 350 E HN 0.553 nan 8.360 nan 0.000 0.481 351 D N 1.723 122.113 120.400 -0.017 0.000 2.360 351 D HA 0.023 4.678 4.640 0.026 0.000 0.242 351 D C 0.444 176.735 176.300 -0.015 0.000 1.184 351 D CA 0.179 54.167 54.000 -0.019 0.000 0.930 351 D CB 0.654 41.428 40.800 -0.043 0.000 1.161 351 D HN -0.108 nan 8.370 nan 0.000 0.447 352 E N 0.819 121.003 120.200 -0.027 0.000 2.261 352 E HA 0.122 4.488 4.350 0.026 0.000 0.308 352 E C -0.133 176.438 176.600 -0.048 0.000 1.400 352 E CA -0.235 56.154 56.400 -0.019 0.000 1.542 352 E CB -0.250 29.438 29.700 -0.021 0.000 1.369 352 E HN 0.232 nan 8.360 nan 0.000 0.493 353 V N -0.900 118.985 119.914 -0.050 0.000 2.953 353 V HA 0.526 4.661 4.120 0.026 0.000 0.304 353 V C 0.677 176.679 176.094 -0.154 0.000 1.073 353 V CA -0.767 61.426 62.300 -0.178 0.000 1.064 353 V CB 1.235 32.916 31.823 -0.236 0.000 1.047 353 V HN 0.101 nan 8.190 nan 0.000 0.478 354 V N 0.076 119.798 119.914 -0.318 0.000 3.156 354 V HA 0.651 4.787 4.120 0.026 0.000 0.311 354 V C 1.318 177.062 176.094 -0.583 0.000 1.208 354 V CA 0.084 62.210 62.300 -0.290 0.000 1.063 354 V CB 0.930 32.679 31.823 -0.123 0.000 1.098 354 V HN 1.245 nan 8.190 nan 0.000 0.452 355 S N 0.166 115.611 115.700 -0.425 0.000 2.370 355 S HA -0.227 4.259 4.470 0.026 0.000 0.226 355 S C 1.788 176.249 174.600 -0.231 0.000 1.033 355 S CA 2.186 60.185 58.200 -0.336 0.000 1.011 355 S CB -1.512 61.711 63.200 0.038 0.000 0.852 355 S HN 1.618 nan 8.310 nan 0.000 0.457 356 T N -0.280 114.144 114.554 -0.217 0.000 2.977 356 T HA -0.077 4.289 4.350 0.026 0.000 0.271 356 T C 1.097 175.620 174.700 -0.296 0.000 1.105 356 T CA 1.286 63.265 62.100 -0.201 0.000 1.116 356 T CB -0.665 68.105 68.868 -0.164 0.000 0.878 356 T HN 0.295 nan 8.240 nan 0.000 0.509 357 D N 0.659 120.767 120.400 -0.487 0.000 2.350 357 D HA 0.033 4.688 4.640 0.026 0.000 0.216 357 D C 0.580 176.313 176.300 -0.944 0.000 0.968 357 D CA 0.632 54.192 54.000 -0.734 0.000 0.894 357 D CB -0.239 40.006 40.800 -0.926 0.000 0.909 357 D HN 0.535 nan 8.370 nan 0.000 0.520 358 F N -0.034 119.765 119.950 -0.252 0.000 2.653 358 F HA 0.250 4.793 4.527 0.026 0.000 0.304 358 F C 0.788 176.544 175.800 -0.074 0.000 1.092 358 F CA -0.497 57.415 58.000 -0.147 0.000 1.279 358 F CB -0.080 38.835 39.000 -0.141 0.000 1.044 358 F HN -0.253 nan 8.300 nan 0.000 0.564 359 L N 1.147 122.363 121.223 -0.013 0.000 2.615 359 L HA 0.207 4.562 4.340 0.026 0.000 0.271 359 L C 1.390 178.221 176.870 -0.066 0.000 1.183 359 L CA 0.798 55.632 54.840 -0.010 0.000 0.933 359 L CB -0.354 41.656 42.059 -0.082 0.000 1.199 359 L HN 0.567 nan 8.230 nan 0.000 0.487 360 G N 1.735 110.458 108.800 -0.128 0.000 2.175 360 G HA2 -0.249 3.726 3.960 0.026 0.000 0.244 360 G HA3 -0.249 3.726 3.960 0.026 0.000 0.244 360 G C 0.195 174.975 174.900 -0.201 0.000 0.982 360 G CA -0.092 44.689 45.100 -0.532 0.000 0.641 360 G HN 0.649 nan 8.290 nan 0.000 0.527 361 D N 1.032 121.458 120.400 0.043 0.000 2.390 361 D HA 0.359 5.014 4.640 0.026 0.000 0.249 361 D C 1.895 178.302 176.300 0.179 0.000 1.144 361 D CA 0.870 54.966 54.000 0.161 0.000 0.880 361 D CB 1.007 42.005 40.800 0.330 0.000 1.182 361 D HN 0.310 nan 8.370 nan 0.000 0.451 362 T N 0.512 115.077 114.554 0.019 0.000 3.081 362 T HA 0.017 4.382 4.350 0.026 0.000 0.250 362 T C 0.696 175.309 174.700 -0.146 0.000 1.100 362 T CA 0.164 62.159 62.100 -0.174 0.000 1.038 362 T CB -0.155 68.386 68.868 -0.545 0.000 0.962 362 T HN 0.360 nan 8.240 nan 0.000 0.516 363 H N 0.920 120.034 119.070 0.073 0.000 2.690 363 H HA 0.424 4.996 4.556 0.026 0.000 0.365 363 H C 1.389 176.785 175.328 0.114 0.000 1.142 363 H CA 0.225 56.324 56.048 0.085 0.000 1.417 363 H CB 1.005 30.826 29.762 0.098 0.000 1.446 363 H HN 0.046 nan 8.280 nan 0.000 0.599 364 S N 0.201 116.031 115.700 0.217 0.000 2.436 364 S HA 0.001 4.486 4.470 0.026 0.000 0.228 364 S C 0.439 175.131 174.600 0.153 0.000 1.014 364 S CA 0.668 58.968 58.200 0.167 0.000 0.950 364 S CB 0.303 63.566 63.200 0.104 0.000 0.784 364 S HN 0.532 nan 8.310 nan 0.000 0.504 365 S N 0.202 116.000 115.700 0.162 0.000 2.626 365 S HA 0.562 5.047 4.470 0.026 0.000 0.275 365 S C -1.725 172.936 174.600 0.102 0.000 1.175 365 S CA -0.647 57.618 58.200 0.109 0.000 0.982 365 S CB 0.433 63.676 63.200 0.071 0.000 1.093 365 S HN 0.119 nan 8.310 nan 0.000 0.472 366 I N 5.105 125.711 120.570 0.060 0.000 2.437 366 I HA 0.387 4.572 4.170 0.026 0.000 0.279 366 I C -0.357 175.824 176.117 0.107 0.000 1.028 366 I CA -0.376 60.937 61.300 0.022 0.000 1.142 366 I CB 0.946 38.850 38.000 -0.161 0.000 1.266 366 I HN 0.624 nan 8.210 nan 0.000 0.461 367 F N 5.710 125.667 119.950 0.011 0.000 2.543 367 F HA 0.132 4.674 4.527 0.026 0.000 0.375 367 F C 0.701 176.493 175.800 -0.013 0.000 1.075 367 F CA 0.219 58.227 58.000 0.014 0.000 1.225 367 F CB 0.410 39.450 39.000 0.067 0.000 1.099 367 F HN 0.445 nan 8.300 nan 0.000 0.561 368 D N 5.946 126.047 120.400 -0.499 0.000 2.485 368 D HA 0.288 4.944 4.640 0.026 0.000 0.221 368 D C 0.772 176.751 176.300 -0.535 0.000 1.112 368 D CA 0.203 54.035 54.000 -0.280 0.000 0.911 368 D CB 1.310 42.114 40.800 0.006 0.000 1.019 368 D HN 0.724 nan 8.370 nan 0.000 0.516 369 A N 4.775 127.394 122.820 -0.335 0.000 1.873 369 A HA -0.209 4.126 4.320 0.026 0.000 0.218 369 A C 1.887 179.539 177.584 0.113 0.000 1.193 369 A CA 1.333 53.381 52.037 0.019 0.000 0.629 369 A CB -0.192 18.890 19.000 0.137 0.000 0.826 369 A HN 0.562 nan 8.150 nan 0.000 0.447 370 K N -0.493 119.922 120.400 0.026 0.000 2.439 370 K HA 0.138 4.474 4.320 0.026 0.000 0.197 370 K C 1.889 178.462 176.600 -0.045 0.000 1.041 370 K CA 0.657 56.950 56.287 0.009 0.000 0.970 370 K CB -0.138 32.370 32.500 0.013 0.000 0.773 370 K HN 0.464 nan 8.250 nan 0.000 0.479 371 A N 1.507 124.289 122.820 -0.063 0.000 2.081 371 A HA 0.112 4.448 4.320 0.026 0.000 0.214 371 A C 1.291 178.798 177.584 -0.128 0.000 1.158 371 A CA 0.489 52.481 52.037 -0.075 0.000 0.724 371 A CB -0.205 18.764 19.000 -0.052 0.000 0.826 371 A HN 0.281 nan 8.150 nan 0.000 0.463 372 G N -0.759 107.958 108.800 -0.140 0.000 2.572 372 G HA2 0.463 4.438 3.960 0.026 0.000 0.261 372 G HA3 0.463 4.438 3.960 0.026 0.000 0.261 372 G C -0.572 174.161 174.900 -0.277 0.000 1.197 372 G CA -0.180 44.843 45.100 -0.128 0.000 0.870 372 G HN 0.444 nan 8.290 nan 0.000 0.548 373 I N -0.124 120.314 120.570 -0.221 0.000 2.722 373 I HA 0.637 4.822 4.170 0.026 0.000 0.295 373 I C -0.282 175.724 176.117 -0.184 0.000 1.161 373 I CA -0.964 60.181 61.300 -0.258 0.000 1.032 373 I CB 2.098 39.994 38.000 -0.173 0.000 1.244 373 I HN 0.671 nan 8.210 nan 0.000 0.421 374 A N 5.978 128.694 122.820 -0.174 0.000 2.304 374 A HA 0.477 4.812 4.320 0.026 0.000 0.323 374 A C 0.088 177.649 177.584 -0.038 0.000 1.195 374 A CA -0.517 51.479 52.037 -0.067 0.000 0.826 374 A CB 1.386 20.387 19.000 0.003 0.000 1.184 374 A HN 0.858 nan 8.150 nan 0.000 0.496 375 L N 2.024 123.252 121.223 0.008 0.000 2.072 375 L HA 0.091 4.446 4.340 0.026 0.000 0.205 375 L C 0.636 177.555 176.870 0.081 0.000 1.079 375 L CA 2.374 57.263 54.840 0.081 0.000 0.752 375 L CB -0.508 41.686 42.059 0.224 0.000 0.906 375 L HN 0.998 nan 8.230 nan 0.000 0.436 376 N N -4.707 114.051 118.700 0.097 0.000 3.378 376 N HA 0.153 4.909 4.740 0.026 0.000 0.294 376 N C -0.269 175.283 175.510 0.069 0.000 1.544 376 N CA -0.282 52.813 53.050 0.076 0.000 0.872 376 N CB -0.246 38.288 38.487 0.079 0.000 1.670 376 N HN -0.274 nan 8.380 nan 0.000 0.551 377 D N -1.164 119.267 120.400 0.052 0.000 2.378 377 D HA 0.016 4.672 4.640 0.026 0.000 0.222 377 D C -0.096 176.216 176.300 0.020 0.000 0.980 377 D CA 1.083 55.100 54.000 0.028 0.000 0.907 377 D CB -0.419 40.398 40.800 0.028 0.000 0.899 377 D HN 0.496 nan 8.370 nan 0.000 0.527 378 N N -1.077 117.665 118.700 0.069 0.000 2.177 378 N HA 0.123 4.878 4.740 0.026 0.000 0.218 378 N C -0.892 174.735 175.510 0.195 0.000 1.182 378 N CA -0.197 52.906 53.050 0.088 0.000 0.882 378 N CB 0.928 39.458 38.487 0.072 0.000 1.052 378 N HN -0.080 nan 8.380 nan 0.000 0.519 379 F N 1.625 121.570 119.950 -0.009 0.000 2.915 379 F HA 0.429 4.971 4.527 0.026 0.000 0.350 379 F C -1.082 174.724 175.800 0.009 0.000 1.248 379 F CA -1.307 56.694 58.000 0.002 0.000 1.084 379 F CB 0.792 39.794 39.000 0.004 0.000 1.391 379 F HN -0.205 nan 8.300 nan 0.000 0.548 380 V N 2.294 122.057 119.914 -0.253 0.000 3.007 380 V HA 0.667 4.802 4.120 0.026 0.000 0.311 380 V C -1.446 174.498 176.094 -0.250 0.000 1.120 380 V CA -1.089 61.103 62.300 -0.180 0.000 0.980 380 V CB 2.087 33.906 31.823 -0.005 0.000 1.033 380 V HN 0.721 nan 8.190 nan 0.000 0.429 381 K N 3.016 123.321 120.400 -0.159 0.000 2.394 381 K HA 0.698 5.034 4.320 0.026 0.000 0.260 381 K C -1.554 175.036 176.600 -0.018 0.000 0.967 381 K CA -0.679 55.533 56.287 -0.124 0.000 0.855 381 K CB 1.405 33.812 32.500 -0.154 0.000 1.101 381 K HN 0.856 nan 8.250 nan 0.000 0.433 382 L N 5.421 126.650 121.223 0.010 0.000 2.317 382 L HA 0.526 4.882 4.340 0.026 0.000 0.281 382 L C -0.460 176.370 176.870 -0.066 0.000 1.024 382 L CA -1.213 53.668 54.840 0.068 0.000 0.810 382 L CB 1.486 43.668 42.059 0.205 0.000 1.240 382 L HN 0.525 nan 8.230 nan 0.000 0.427 383 I N 2.055 122.490 120.570 -0.225 0.000 2.436 383 I HA 0.430 4.616 4.170 0.026 0.000 0.289 383 I C -0.202 175.675 176.117 -0.401 0.000 1.010 383 I CA -0.173 60.932 61.300 -0.325 0.000 1.098 383 I CB 1.680 39.465 38.000 -0.359 0.000 1.266 383 I HN 0.509 nan 8.210 nan 0.000 0.434 384 S N 5.639 121.128 115.700 -0.353 0.000 2.572 384 S HA 0.627 5.113 4.470 0.026 0.000 0.274 384 S C -1.590 172.863 174.600 -0.244 0.000 1.150 384 S CA -0.484 57.577 58.200 -0.231 0.000 0.944 384 S CB 0.901 64.097 63.200 -0.007 0.000 1.071 384 S HN 0.413 nan 8.310 nan 0.000 0.479 385 W N 3.563 124.770 121.300 -0.155 0.000 2.415 385 W HA 0.705 5.380 4.660 0.025 0.000 0.355 385 W C -0.492 176.038 176.519 0.019 0.000 1.161 385 W CA -0.445 56.781 57.345 -0.199 0.000 1.315 385 W CB 0.834 29.788 29.460 -0.844 0.000 1.261 385 W HN 0.695 nan 8.180 nan 0.000 0.636 386 Y N -0.888 119.469 120.300 0.095 0.000 2.424 386 Y HA 0.209 4.774 4.550 0.025 0.000 0.323 386 Y C -0.911 175.066 175.900 0.128 0.000 1.174 386 Y CA -1.548 56.605 58.100 0.088 0.000 1.060 386 Y CB 0.827 39.337 38.460 0.084 0.000 1.314 386 Y HN 0.277 nan 8.280 nan 0.000 0.439 387 D N 4.455 124.989 120.400 0.223 0.000 2.416 387 D HA -0.022 4.634 4.640 0.026 0.000 0.240 387 D C 0.784 177.216 176.300 0.220 0.000 1.250 387 D CA 0.253 54.362 54.000 0.182 0.000 0.967 387 D CB 0.452 41.412 40.800 0.268 0.000 1.059 387 D HN 0.860 nan 8.370 nan 0.000 0.512 388 N N 3.247 121.982 118.700 0.057 0.000 2.192 388 N HA -0.224 4.531 4.740 0.026 0.000 0.188 388 N C 0.935 176.581 175.510 0.227 0.000 1.013 388 N CA 1.071 54.221 53.050 0.165 0.000 0.863 388 N CB 0.033 38.483 38.487 -0.062 0.000 0.990 388 N HN 0.540 nan 8.380 nan 0.000 0.430 389 E N -0.345 119.990 120.200 0.225 0.000 2.030 389 E HA -0.080 4.285 4.350 0.026 0.000 0.189 389 E C 1.611 178.374 176.600 0.270 0.000 0.974 389 E CA 0.703 57.258 56.400 0.258 0.000 0.807 389 E CB -0.175 29.729 29.700 0.340 0.000 0.771 389 E HN 0.278 nan 8.360 nan 0.000 0.451 390 Y N 0.759 121.139 120.300 0.134 0.000 2.206 390 Y HA -0.020 4.546 4.550 0.026 0.000 0.292 390 Y C 2.321 178.342 175.900 0.203 0.000 1.123 390 Y CA 1.565 59.710 58.100 0.074 0.000 1.142 390 Y CB -0.421 38.018 38.460 -0.036 0.000 1.006 390 Y HN 0.054 nan 8.280 nan 0.000 0.518 391 G N -1.422 107.596 108.800 0.362 0.000 2.421 391 G HA2 -0.353 3.622 3.960 0.026 0.000 0.216 391 G HA3 -0.353 3.622 3.960 0.026 0.000 0.216 391 G C 1.576 176.628 174.900 0.253 0.000 1.171 391 G CA 1.011 46.282 45.100 0.286 0.000 0.775 391 G HN 0.511 nan 8.290 nan 0.000 0.543 392 Y N 1.904 122.302 120.300 0.163 0.000 2.224 392 Y HA -0.113 4.452 4.550 0.025 0.000 0.289 392 Y C 3.094 179.031 175.900 0.062 0.000 1.146 392 Y CA 1.783 59.955 58.100 0.121 0.000 1.182 392 Y CB -0.110 38.434 38.460 0.140 0.000 0.983 392 Y HN 0.221 nan 8.280 nan 0.000 0.524 393 S N -0.694 115.080 115.700 0.124 0.000 2.382 393 S HA -0.198 4.287 4.470 0.026 0.000 0.228 393 S C 1.790 176.272 174.600 -0.198 0.000 1.027 393 S CA 1.206 59.368 58.200 -0.063 0.000 0.991 393 S CB -0.500 62.613 63.200 -0.144 0.000 0.823 393 S HN 0.614 nan 8.310 nan 0.000 0.469 394 H N 0.998 119.963 119.070 -0.176 0.000 2.353 394 H HA 0.039 4.610 4.556 0.026 0.000 0.300 394 H C 2.273 177.510 175.328 -0.151 0.000 1.090 394 H CA 1.137 57.092 56.048 -0.156 0.000 1.327 394 H CB 0.047 29.740 29.762 -0.114 0.000 1.383 394 H HN 0.149 nan 8.280 nan 0.000 0.508 395 R N 0.607 121.063 120.500 -0.072 0.000 2.120 395 R HA -0.073 4.283 4.340 0.026 0.000 0.234 395 R C 2.495 178.662 176.300 -0.222 0.000 1.123 395 R CA 0.377 56.389 56.100 -0.147 0.000 0.975 395 R CB -0.939 29.251 30.300 -0.185 0.000 0.866 395 R HN 0.182 nan 8.270 nan 0.000 0.446 396 V N 0.612 120.337 119.914 -0.315 0.000 2.287 396 V HA -0.228 3.908 4.120 0.026 0.000 0.248 396 V C 2.535 178.535 176.094 -0.157 0.000 1.053 396 V CA 1.799 63.952 62.300 -0.244 0.000 1.027 396 V CB -0.516 31.176 31.823 -0.219 0.000 0.646 396 V HN 0.024 nan 8.190 nan 0.000 0.447 397 V N 0.143 119.960 119.914 -0.162 0.000 2.358 397 V HA -0.227 3.909 4.120 0.026 0.000 0.246 397 V C 2.250 178.285 176.094 -0.099 0.000 1.047 397 V CA 2.071 64.285 62.300 -0.142 0.000 1.035 397 V CB -0.775 30.937 31.823 -0.185 0.000 0.658 397 V HN 0.547 nan 8.190 nan 0.000 0.452 398 D N 0.033 120.388 120.400 -0.074 0.000 2.144 398 D HA -0.151 4.504 4.640 0.026 0.000 0.199 398 D C 1.937 178.216 176.300 -0.034 0.000 0.984 398 D CA 1.080 55.055 54.000 -0.041 0.000 0.834 398 D CB -0.234 40.546 40.800 -0.033 0.000 0.955 398 D HN 0.367 nan 8.370 nan 0.000 0.465 399 L N 0.364 121.545 121.223 -0.069 0.000 2.109 399 L HA -0.032 4.323 4.340 0.026 0.000 0.207 399 L C 2.098 178.935 176.870 -0.055 0.000 1.086 399 L CA 1.135 55.935 54.840 -0.066 0.000 0.760 399 L CB -0.415 41.588 42.059 -0.093 0.000 0.910 399 L HN -0.022 nan 8.230 nan 0.000 0.437 400 L N -0.750 120.431 121.223 -0.071 0.000 1.994 400 L HA -0.220 4.135 4.340 0.026 0.000 0.208 400 L C 2.771 179.576 176.870 -0.107 0.000 1.071 400 L CA 1.546 56.337 54.840 -0.080 0.000 0.745 400 L CB -0.487 41.502 42.059 -0.116 0.000 0.892 400 L HN 0.199 nan 8.230 nan 0.000 0.431 401 R N -1.396 119.055 120.500 -0.082 0.000 2.096 401 R HA -0.218 4.138 4.340 0.026 0.000 0.235 401 R C 2.279 178.602 176.300 0.038 0.000 1.127 401 R CA 1.709 57.782 56.100 -0.045 0.000 0.968 401 R CB -0.515 29.767 30.300 -0.031 0.000 0.861 401 R HN 0.314 nan 8.270 nan 0.000 0.440 402 Y N 1.182 121.434 120.300 -0.081 0.000 2.163 402 Y HA -0.144 4.421 4.550 0.025 0.000 0.288 402 Y C 2.202 178.045 175.900 -0.094 0.000 1.136 402 Y CA 1.487 59.540 58.100 -0.079 0.000 1.147 402 Y CB -0.139 38.255 38.460 -0.111 0.000 0.987 402 Y HN -0.106 nan 8.280 nan 0.000 0.509 403 M N -1.127 118.374 119.600 -0.165 0.000 2.082 403 M HA -0.238 4.258 4.480 0.026 0.000 0.258 403 M C 2.075 178.356 176.300 -0.031 0.000 1.069 403 M CA 2.238 57.371 55.300 -0.279 0.000 1.102 403 M CB -0.684 31.765 32.600 -0.251 0.000 1.336 403 M HN 0.411 nan 8.290 nan 0.000 0.404 404 F N 1.077 120.918 119.950 -0.183 0.000 2.102 404 F HA -0.244 4.298 4.527 0.025 0.000 0.298 404 F C 2.801 178.513 175.800 -0.146 0.000 1.105 404 F CA 1.882 59.760 58.000 -0.204 0.000 1.239 404 F CB -0.533 38.203 39.000 -0.440 0.000 0.991 404 F HN 0.229 nan 8.300 nan 0.000 0.474 405 S N 0.495 116.092 115.700 -0.172 0.000 2.382 405 S HA -0.191 4.295 4.470 0.026 0.000 0.228 405 S C 2.180 176.602 174.600 -0.297 0.000 1.027 405 S CA 0.916 58.968 58.200 -0.246 0.000 0.991 405 S CB -0.564 62.556 63.200 -0.132 0.000 0.823 405 S HN 0.381 nan 8.310 nan 0.000 0.469 406 R N 1.323 121.628 120.500 -0.324 0.000 2.119 406 R HA 0.088 4.443 4.340 0.026 0.000 0.222 406 R C 1.404 177.622 176.300 -0.137 0.000 1.088 406 R CA 1.176 57.130 56.100 -0.242 0.000 0.984 406 R CB -0.955 29.183 30.300 -0.270 0.000 0.884 406 R HN 0.493 nan 8.270 nan 0.000 0.447 407 D N 1.115 121.455 120.400 -0.100 0.000 2.350 407 D HA -0.054 4.601 4.640 0.026 0.000 0.216 407 D C 0.406 176.600 176.300 -0.176 0.000 0.968 407 D CA 0.559 54.519 54.000 -0.067 0.000 0.894 407 D CB 0.004 40.849 40.800 0.075 0.000 0.909 407 D HN 0.082 nan 8.370 nan 0.000 0.520 408 A N 0.951 123.598 122.820 -0.289 0.000 3.063 408 A HA 0.249 4.585 4.320 0.026 0.000 0.263 408 A C 0.321 177.812 177.584 -0.156 0.000 1.736 408 A CA 0.123 52.011 52.037 -0.248 0.000 1.408 408 A CB -0.295 18.515 19.000 -0.317 0.000 1.108 408 A HN 0.007 nan 8.150 nan 0.000 0.621 409 E N 0.000 120.129 120.200 -0.118 0.000 2.725 409 E HA 0.000 4.365 4.350 0.026 0.000 0.291 409 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 409 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 409 E HN 0.000 nan 8.360 nan 0.000 0.440