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 1tbw_1_B DATA FIRST_RESID 79 DATA SEQUENCE QAEVNRMMKL IINSLYKNKE IFLRELISNA SDALDKIRLI SLTDENALAG DATA SEQUENCE NEELTVKIKC DKEKNLLHVT DTGVGMTREE LVKNLXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXST SELIGQFGVG FYSAFLVADK VIVTSKHNND TQHIWESDSN DATA SEQUENCE EFSVIADPRG NTLGRGTTIT LVLKEEASDY LELDTIKNLV KKYSQFINFP DATA SEQUENCE IYVWSSKXXX XGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE TVWDWELMN 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 79 Q HA 0.000 nan 4.340 nan 0.000 0.214 79 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 79 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 79 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 80 A N 1.245 124.064 122.820 -0.002 0.000 2.131 80 A HA 0.193 4.513 4.320 -0.000 0.000 0.220 80 A C 2.135 179.717 177.584 -0.004 0.000 1.158 80 A CA 2.922 54.956 52.037 -0.004 0.000 0.665 80 A CB -0.763 18.234 19.000 -0.004 0.000 0.795 80 A HN 1.348 nan 8.150 nan 0.000 0.460 81 E N -0.380 119.818 120.200 -0.003 0.000 2.033 81 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 81 E C 2.214 178.813 176.600 -0.002 0.000 0.979 81 E CA 1.704 58.103 56.400 -0.002 0.000 0.802 81 E CB -1.485 28.215 29.700 -0.001 0.000 0.763 81 E HN 1.077 nan 8.360 nan 0.000 0.449 82 V N -0.741 119.174 119.914 0.001 0.000 2.427 82 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 82 V C 2.497 178.591 176.094 0.001 0.000 1.051 82 V CA 2.410 64.712 62.300 0.003 0.000 1.048 82 V CB -1.899 29.928 31.823 0.007 0.000 0.666 82 V HN 0.683 nan 8.190 nan 0.000 0.456 83 N N 0.936 119.635 118.700 -0.001 0.000 2.069 83 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 83 N C 2.245 177.747 175.510 -0.012 0.000 1.031 83 N CA 3.617 56.664 53.050 -0.005 0.000 0.852 83 N CB -0.913 37.569 38.487 -0.008 0.000 1.018 83 N HN 0.840 nan 8.380 nan 0.000 0.423 84 R N -0.412 120.081 120.500 -0.012 0.000 2.075 84 R HA 0.210 4.550 4.340 -0.000 0.000 0.232 84 R C 2.350 178.640 176.300 -0.017 0.000 1.126 84 R CA 1.960 58.050 56.100 -0.017 0.000 0.963 84 R CB -1.066 29.226 30.300 -0.014 0.000 0.858 84 R HN 0.658 nan 8.270 nan 0.000 0.435 85 M N 0.773 120.367 119.600 -0.011 0.000 2.065 85 M HA -0.045 4.435 4.480 -0.000 0.000 0.259 85 M C 2.357 178.648 176.300 -0.016 0.000 1.071 85 M CA 2.204 57.498 55.300 -0.010 0.000 1.109 85 M CB -0.365 32.234 32.600 -0.003 0.000 1.313 85 M HN 0.439 nan 8.290 nan 0.000 0.408 86 M N -0.126 119.467 119.600 -0.012 0.000 2.149 86 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 86 M C 2.384 178.650 176.300 -0.057 0.000 1.064 86 M CA 2.458 57.747 55.300 -0.019 0.000 1.102 86 M CB -0.949 31.653 32.600 0.004 0.000 1.369 86 M HN 0.446 nan 8.290 nan 0.000 0.408 87 K N 0.539 120.906 120.400 -0.054 0.000 2.057 87 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 87 K C 1.784 178.338 176.600 -0.077 0.000 1.049 87 K CA 1.663 57.905 56.287 -0.075 0.000 0.931 87 K CB -1.390 31.079 32.500 -0.051 0.000 0.714 87 K HN 0.312 nan 8.250 nan 0.000 0.440 88 L N 0.572 121.765 121.223 -0.050 0.000 2.046 88 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 88 L C 2.416 179.258 176.870 -0.048 0.000 1.077 88 L CA 1.499 56.315 54.840 -0.041 0.000 0.747 88 L CB -0.201 41.843 42.059 -0.024 0.000 0.896 88 L HN 0.481 nan 8.230 nan 0.000 0.432 89 I N -0.894 119.646 120.570 -0.049 0.000 2.113 89 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 89 I C 2.905 178.968 176.117 -0.090 0.000 1.070 89 I CA 1.772 63.044 61.300 -0.047 0.000 1.332 89 I CB -0.878 37.105 38.000 -0.028 0.000 1.044 89 I HN 0.315 nan 8.210 nan 0.000 0.402 90 I N 1.001 121.468 120.570 -0.172 0.000 2.185 90 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 90 I C 2.039 178.001 176.117 -0.258 0.000 1.088 90 I CA 2.919 64.006 61.300 -0.354 0.000 1.347 90 I CB -1.769 35.866 38.000 -0.608 0.000 1.041 90 I HN 0.346 nan 8.210 nan 0.000 0.415 91 N N 0.761 119.362 118.700 -0.166 0.000 2.494 91 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 91 N C 1.987 177.469 175.510 -0.047 0.000 1.076 91 N CA 1.375 54.365 53.050 -0.101 0.000 0.908 91 N CB -0.139 38.306 38.487 -0.070 0.000 0.967 91 N HN 0.834 nan 8.380 nan 0.000 0.449 92 S N -0.058 115.619 115.700 -0.039 0.000 2.383 92 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 92 S C 0.772 175.390 174.600 0.029 0.000 1.026 92 S CA 0.277 58.477 58.200 0.000 0.000 0.981 92 S CB -0.352 62.849 63.200 0.000 0.000 0.818 92 S HN 0.138 nan 8.310 nan 0.000 0.472 93 L N 1.482 122.717 121.223 0.020 0.000 2.417 93 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 93 L C 0.403 177.328 176.870 0.091 0.000 1.158 93 L CA -0.893 53.988 54.840 0.068 0.000 0.819 93 L CB 0.226 42.324 42.059 0.066 0.000 1.112 93 L HN 0.324 nan 8.230 nan 0.000 0.458 94 Y N 4.014 124.337 120.300 0.038 0.000 2.397 94 Y HA 0.263 4.813 4.550 -0.000 0.000 0.335 94 Y C -0.020 175.918 175.900 0.064 0.000 1.213 94 Y CA -0.476 57.652 58.100 0.046 0.000 1.391 94 Y CB 0.483 38.972 38.460 0.047 0.000 1.293 94 Y HN 0.500 nan 8.280 nan 0.000 0.557 95 K N 4.116 123.870 120.400 -1.076 0.000 2.569 95 K HA 0.251 4.571 4.320 -0.000 0.000 0.259 95 K C -1.880 174.230 176.600 -0.817 0.000 0.932 95 K CA -0.938 54.906 56.287 -0.738 0.000 0.833 95 K CB 0.987 33.337 32.500 -0.250 0.000 1.340 95 K HN 0.556 nan 8.250 nan 0.000 0.429 96 N N 3.134 121.552 118.700 -0.469 0.000 2.401 96 N HA 0.044 4.784 4.740 -0.000 0.000 0.255 96 N C 0.265 175.787 175.510 0.020 0.000 1.110 96 N CA -0.118 52.865 53.050 -0.111 0.000 0.949 96 N CB 0.992 39.538 38.487 0.099 0.000 1.110 96 N HN 0.548 nan 8.380 nan 0.000 0.490 97 K N 2.713 123.167 120.400 0.090 0.000 2.362 97 K HA -0.216 4.104 4.320 -0.000 0.000 0.202 97 K C 1.304 178.091 176.600 0.312 0.000 1.045 97 K CA 0.958 57.358 56.287 0.189 0.000 0.936 97 K CB 0.037 32.675 32.500 0.231 0.000 0.747 97 K HN 0.759 nan 8.250 nan 0.000 0.467 98 E N 1.503 121.871 120.200 0.281 0.000 2.160 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 98 E C 1.839 178.317 176.600 -0.202 0.000 0.991 98 E CA 1.275 57.736 56.400 0.103 0.000 0.810 98 E CB -0.888 28.908 29.700 0.159 0.000 0.742 98 E HN 0.557 nan 8.360 nan 0.000 0.466 99 I N 0.025 120.528 120.570 -0.110 0.000 3.102 99 I HA -0.132 4.038 4.170 -0.000 0.000 0.278 99 I C 2.027 177.942 176.117 -0.336 0.000 1.316 99 I CA 0.547 61.658 61.300 -0.314 0.000 1.425 99 I CB -0.857 37.073 38.000 -0.117 0.000 1.073 99 I HN 0.101 nan 8.210 nan 0.000 0.503 100 F N 0.658 120.473 119.950 -0.225 0.000 2.186 100 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 100 F C 1.896 177.551 175.800 -0.242 0.000 1.090 100 F CA 0.952 58.831 58.000 -0.201 0.000 1.307 100 F CB -0.936 37.959 39.000 -0.176 0.000 1.019 100 F HN 0.094 nan 8.300 nan 0.000 0.489 101 L N 1.190 121.480 121.223 -1.554 0.000 2.027 101 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 101 L C 2.847 179.341 176.870 -0.627 0.000 1.074 101 L CA 1.707 55.891 54.840 -1.093 0.000 0.745 101 L CB -0.970 40.418 42.059 -1.120 0.000 0.898 101 L HN 0.287 nan 8.230 nan 0.000 0.433 102 R N -0.548 119.443 120.500 -0.847 0.000 2.112 102 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 102 R C 2.037 178.145 176.300 -0.319 0.000 1.137 102 R CA 1.941 57.599 56.100 -0.736 0.000 0.944 102 R CB -0.239 29.430 30.300 -1.052 0.000 0.857 102 R HN 0.392 nan 8.270 nan 0.000 0.435 103 E N 0.611 120.658 120.200 -0.255 0.000 2.110 103 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 103 E C 2.129 178.699 176.600 -0.049 0.000 0.988 103 E CA 1.048 57.390 56.400 -0.097 0.000 0.804 103 E CB -0.178 29.498 29.700 -0.040 0.000 0.745 103 E HN 0.461 nan 8.360 nan 0.000 0.458 104 L N 0.214 121.395 121.223 -0.070 0.000 2.044 104 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 104 L C 2.594 179.446 176.870 -0.031 0.000 1.075 104 L CA 0.716 55.549 54.840 -0.012 0.000 0.747 104 L CB -0.375 41.688 42.059 0.007 0.000 0.903 104 L HN 0.060 nan 8.230 nan 0.000 0.435 105 I N -0.535 119.994 120.570 -0.069 0.000 2.208 105 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 105 I C 2.891 179.001 176.117 -0.012 0.000 1.097 105 I CA 1.492 62.770 61.300 -0.037 0.000 1.363 105 I CB -0.236 37.740 38.000 -0.040 0.000 1.051 105 I HN 0.286 nan 8.210 nan 0.000 0.413 106 S N 1.234 116.923 115.700 -0.018 0.000 2.359 106 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 106 S C 1.866 176.468 174.600 0.004 0.000 1.035 106 S CA 1.989 60.193 58.200 0.008 0.000 1.018 106 S CB -0.289 62.911 63.200 0.001 0.000 0.876 106 S HN 0.415 nan 8.310 nan 0.000 0.448 107 N N 1.676 120.373 118.700 -0.006 0.000 2.166 107 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 107 N C 1.863 177.345 175.510 -0.046 0.000 1.019 107 N CA 1.292 54.331 53.050 -0.018 0.000 0.856 107 N CB -0.909 37.575 38.487 -0.007 0.000 0.993 107 N HN 0.548 nan 8.380 nan 0.000 0.426 108 A N 0.158 122.950 122.820 -0.046 0.000 1.873 108 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 108 A C 2.437 179.949 177.584 -0.120 0.000 1.186 108 A CA 1.899 53.886 52.037 -0.083 0.000 0.616 108 A CB -1.045 17.916 19.000 -0.065 0.000 0.823 108 A HN 0.311 nan 8.150 nan 0.000 0.442 109 S N -0.130 115.540 115.700 -0.051 0.000 2.374 109 S HA -0.229 4.240 4.470 -0.000 0.000 0.227 109 S C 1.660 176.254 174.600 -0.010 0.000 1.037 109 S CA 1.982 60.186 58.200 0.008 0.000 1.024 109 S CB -0.576 62.700 63.200 0.126 0.000 0.861 109 S HN 0.570 nan 8.310 nan 0.000 0.456 110 D N 1.255 121.649 120.400 -0.010 0.000 2.117 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 110 D C 2.264 178.528 176.300 -0.059 0.000 0.982 110 D CA 1.298 55.294 54.000 -0.008 0.000 0.828 110 D CB -0.757 40.038 40.800 -0.009 0.000 0.967 110 D HN 0.493 nan 8.370 nan 0.000 0.464 111 A N 0.588 123.344 122.820 -0.107 0.000 1.902 111 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 111 A C 2.340 179.805 177.584 -0.198 0.000 1.181 111 A CA 0.934 52.890 52.037 -0.134 0.000 0.623 111 A CB -0.777 18.139 19.000 -0.141 0.000 0.818 111 A HN 0.217 nan 8.150 nan 0.000 0.443 112 L N -0.811 120.205 121.223 -0.345 0.000 2.141 112 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 112 L C 2.040 178.704 176.870 -0.344 0.000 1.094 112 L CA 1.081 55.550 54.840 -0.619 0.000 0.763 112 L CB -0.396 40.776 42.059 -1.480 0.000 0.908 112 L HN 0.328 nan 8.230 nan 0.000 0.437 113 D N 0.049 120.406 120.400 -0.072 0.000 2.117 113 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 113 D C 2.102 178.442 176.300 0.068 0.000 0.982 113 D CA 1.000 55.105 54.000 0.174 0.000 0.828 113 D CB 0.190 41.092 40.800 0.169 0.000 0.967 113 D HN 0.022 nan 8.370 nan 0.000 0.464 114 K N 0.804 121.204 120.400 -0.001 0.000 2.063 114 K HA -0.121 4.198 4.320 -0.000 0.000 0.208 114 K C 1.921 178.506 176.600 -0.025 0.000 1.048 114 K CA 0.720 57.000 56.287 -0.013 0.000 0.928 114 K CB -0.477 32.004 32.500 -0.032 0.000 0.713 114 K HN 0.074 nan 8.250 nan 0.000 0.442 115 I N 0.451 120.989 120.570 -0.054 0.000 2.584 115 I HA -0.023 4.147 4.170 -0.000 0.000 0.255 115 I C 2.190 178.298 176.117 -0.015 0.000 1.145 115 I CA 0.725 61.988 61.300 -0.062 0.000 1.462 115 I CB -0.275 37.660 38.000 -0.108 0.000 1.102 115 I HN 0.135 nan 8.210 nan 0.000 0.433 116 R N 0.662 121.180 120.500 0.030 0.000 2.081 116 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 116 R C 2.134 178.470 176.300 0.061 0.000 1.131 116 R CA 1.754 57.909 56.100 0.092 0.000 0.960 116 R CB -0.702 29.743 30.300 0.241 0.000 0.856 116 R HN 0.377 nan 8.270 nan 0.000 0.436 117 L N 0.339 121.594 121.223 0.053 0.000 2.017 117 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 117 L C 2.622 179.502 176.870 0.017 0.000 1.073 117 L CA 1.201 56.062 54.840 0.034 0.000 0.745 117 L CB -0.404 41.673 42.059 0.030 0.000 0.894 117 L HN 0.173 nan 8.230 nan 0.000 0.432 118 I N -0.024 120.550 120.570 0.007 0.000 2.264 118 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 118 I C 2.722 178.838 176.117 -0.002 0.000 1.111 118 I CA 1.598 62.897 61.300 -0.003 0.000 1.382 118 I CB -0.300 37.689 38.000 -0.018 0.000 1.060 118 I HN 0.376 nan 8.210 nan 0.000 0.418 119 S N 1.007 116.707 115.700 0.001 0.000 2.474 119 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 119 S C 1.775 176.379 174.600 0.007 0.000 0.997 119 S CA 0.717 58.918 58.200 0.002 0.000 0.949 119 S CB -0.620 62.584 63.200 0.008 0.000 0.766 119 S HN 0.481 nan 8.310 nan 0.000 0.517 120 L N 0.633 121.862 121.223 0.010 0.000 2.554 120 L HA 0.119 4.459 4.340 -0.000 0.000 0.226 120 L C 1.857 178.731 176.870 0.006 0.000 1.137 120 L CA 0.828 55.673 54.840 0.009 0.000 0.863 120 L CB -0.440 41.625 42.059 0.011 0.000 0.985 120 L HN 0.387 nan 8.230 nan 0.000 0.451 121 T N -2.970 111.587 114.554 0.004 0.000 2.964 121 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 121 T C -0.108 174.593 174.700 0.002 0.000 0.982 121 T CA -0.101 62.001 62.100 0.003 0.000 0.959 121 T CB 0.584 69.454 68.868 0.003 0.000 1.141 121 T HN 0.000 nan 8.240 nan 0.000 0.494 122 D N 1.800 122.200 120.400 0.000 0.000 2.461 122 D HA 0.243 4.883 4.640 -0.000 0.000 0.240 122 D C 0.759 177.057 176.300 -0.002 0.000 1.094 122 D CA -0.272 53.727 54.000 -0.002 0.000 0.868 122 D CB 1.526 42.324 40.800 -0.005 0.000 1.062 122 D HN 0.209 nan 8.370 nan 0.000 0.530 123 E N 1.821 122.020 120.200 -0.001 0.000 2.171 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 123 E C 0.308 176.907 176.600 -0.002 0.000 0.997 123 E CA 1.124 57.524 56.400 -0.000 0.000 0.810 123 E CB 0.282 29.982 29.700 0.001 0.000 0.738 123 E HN 0.142 nan 8.360 nan 0.000 0.467 124 N N -0.683 118.014 118.700 -0.004 0.000 2.214 124 N HA 0.176 4.916 4.740 -0.000 0.000 0.214 124 N C 0.675 176.177 175.510 -0.013 0.000 1.132 124 N CA 0.567 53.613 53.050 -0.007 0.000 0.856 124 N CB 0.716 39.200 38.487 -0.004 0.000 1.020 124 N HN 0.190 nan 8.380 nan 0.000 0.509 125 A N 0.339 123.150 122.820 -0.016 0.000 1.948 125 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 125 A C 1.569 179.130 177.584 -0.039 0.000 1.177 125 A CA 1.113 53.132 52.037 -0.029 0.000 0.636 125 A CB -0.458 18.524 19.000 -0.029 0.000 0.815 125 A HN 0.311 nan 8.150 nan 0.000 0.449 126 L N -0.917 120.289 121.223 -0.029 0.000 2.629 126 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 126 L C 2.507 179.361 176.870 -0.027 0.000 1.151 126 L CA 0.279 55.100 54.840 -0.032 0.000 0.924 126 L CB -0.495 41.552 42.059 -0.021 0.000 1.137 126 L HN 0.404 nan 8.230 nan 0.000 0.457 127 A N 1.124 123.931 122.820 -0.023 0.000 1.948 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 127 A C 2.378 179.950 177.584 -0.020 0.000 1.177 127 A CA 2.023 54.050 52.037 -0.017 0.000 0.636 127 A CB -0.893 18.099 19.000 -0.013 0.000 0.815 127 A HN 0.461 nan 8.150 nan 0.000 0.449 128 G N -1.603 107.181 108.800 -0.027 0.000 2.422 128 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 128 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 128 G C 0.631 175.513 174.900 -0.031 0.000 1.140 128 G CA 0.932 46.016 45.100 -0.028 0.000 0.775 128 G HN 0.516 nan 8.290 nan 0.000 0.545 129 N N -0.089 118.589 118.700 -0.037 0.000 2.655 129 N HA 0.073 4.813 4.740 -0.000 0.000 0.277 129 N C -0.662 174.827 175.510 -0.036 0.000 1.177 129 N CA -0.371 52.655 53.050 -0.039 0.000 0.882 129 N CB 1.358 39.813 38.487 -0.053 0.000 1.481 129 N HN -0.073 nan 8.380 nan 0.000 0.547 130 E N 1.905 122.090 120.200 -0.026 0.000 2.379 130 E HA 0.009 4.359 4.350 -0.000 0.000 0.209 130 E C -0.245 176.347 176.600 -0.013 0.000 1.284 130 E CA 0.298 56.688 56.400 -0.016 0.000 1.333 130 E CB -0.072 29.623 29.700 -0.009 0.000 1.307 130 E HN 0.684 nan 8.360 nan 0.000 0.441 131 E N -0.708 119.478 120.200 -0.023 0.000 2.413 131 E HA 0.460 4.810 4.350 -0.000 0.000 0.277 131 E C -0.977 175.611 176.600 -0.020 0.000 0.958 131 E CA -0.842 55.549 56.400 -0.015 0.000 0.779 131 E CB 1.221 30.897 29.700 -0.039 0.000 1.278 131 E HN -0.056 nan 8.360 nan 0.000 0.456 132 L N 2.289 123.525 121.223 0.021 0.000 2.433 132 L HA 0.433 4.773 4.340 -0.000 0.000 0.256 132 L C -0.561 176.330 176.870 0.034 0.000 1.063 132 L CA -0.322 54.516 54.840 -0.002 0.000 0.922 132 L CB 1.174 43.309 42.059 0.126 0.000 1.238 132 L HN 0.848 nan 8.230 nan 0.000 0.466 133 T N -1.424 113.105 114.554 -0.042 0.000 2.804 133 T HA 0.768 5.118 4.350 -0.000 0.000 0.290 133 T C -0.672 173.998 174.700 -0.051 0.000 1.099 133 T CA -0.809 61.304 62.100 0.022 0.000 1.011 133 T CB 2.503 71.403 68.868 0.054 0.000 1.291 133 T HN -0.076 nan 8.240 nan 0.000 0.523 134 V N 1.278 121.200 119.914 0.014 0.000 2.482 134 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 134 V C -0.671 175.425 176.094 0.002 0.000 1.026 134 V CA -0.783 61.506 62.300 -0.018 0.000 0.856 134 V CB 1.580 33.404 31.823 0.001 0.000 1.001 134 V HN 0.858 nan 8.190 nan 0.000 0.424 135 K N 5.511 125.855 120.400 -0.093 0.000 2.323 135 K HA 0.722 5.042 4.320 -0.000 0.000 0.259 135 K C -1.219 175.438 176.600 0.095 0.000 0.947 135 K CA -0.551 55.622 56.287 -0.190 0.000 0.819 135 K CB 2.610 34.633 32.500 -0.795 0.000 1.109 135 K HN 0.522 nan 8.250 nan 0.000 0.429 136 I N 2.657 123.419 120.570 0.320 0.000 2.406 136 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 136 I C -0.413 176.023 176.117 0.531 0.000 0.999 136 I CA -0.722 60.793 61.300 0.359 0.000 1.124 136 I CB 1.718 39.874 38.000 0.259 0.000 1.289 136 I HN 0.387 nan 8.210 nan 0.000 0.441 137 K N 4.903 125.560 120.400 0.428 0.000 2.371 137 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 137 K C -1.646 175.128 176.600 0.290 0.000 0.934 137 K CA -0.468 56.048 56.287 0.380 0.000 0.798 137 K CB 2.141 34.808 32.500 0.279 0.000 1.204 137 K HN 0.619 nan 8.250 nan 0.000 0.427 138 C N 1.807 121.259 119.300 0.254 0.000 2.382 138 C HA 0.409 4.869 4.460 -0.000 0.000 0.327 138 C C -0.589 174.476 174.990 0.125 0.000 1.250 138 C CA -0.508 58.617 59.018 0.179 0.000 1.707 138 C CB 0.788 28.647 27.740 0.199 0.000 2.272 138 C HN 0.772 nan 8.230 nan 0.000 0.506 139 D N 1.422 121.864 120.400 0.071 0.000 2.552 139 D HA 0.194 4.834 4.640 -0.000 0.000 0.285 139 D C 0.939 177.253 176.300 0.024 0.000 1.206 139 D CA -0.255 53.771 54.000 0.043 0.000 0.826 139 D CB 0.346 41.182 40.800 0.061 0.000 1.179 139 D HN 0.484 nan 8.370 nan 0.000 0.508 140 K N 0.556 120.978 120.400 0.038 0.000 2.074 140 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 140 K C 1.500 178.111 176.600 0.018 0.000 1.048 140 K CA 1.077 57.385 56.287 0.034 0.000 0.926 140 K CB 0.284 32.812 32.500 0.046 0.000 0.713 140 K HN 0.326 nan 8.250 nan 0.000 0.444 141 E N 0.833 121.041 120.200 0.012 0.000 2.045 141 E HA -0.257 4.093 4.350 -0.000 0.000 0.212 141 E C 2.223 178.826 176.600 0.005 0.000 1.039 141 E CA 2.329 58.732 56.400 0.006 0.000 0.860 141 E CB -0.612 29.087 29.700 -0.002 0.000 0.776 141 E HN 0.446 nan 8.360 nan 0.000 0.467 142 K N 1.135 121.538 120.400 0.005 0.000 2.487 142 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 142 K C 0.886 177.481 176.600 -0.008 0.000 1.027 142 K CA 0.936 57.224 56.287 0.003 0.000 1.054 142 K CB -0.926 31.582 32.500 0.013 0.000 0.824 142 K HN 0.400 nan 8.250 nan 0.000 0.510 143 N N -0.918 117.777 118.700 -0.008 0.000 2.754 143 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 143 N C -0.611 174.874 175.510 -0.042 0.000 1.093 143 N CA 0.748 53.790 53.050 -0.013 0.000 0.699 143 N CB -2.076 36.404 38.487 -0.012 0.000 1.016 143 N HN 0.529 nan 8.380 nan 0.000 0.552 144 L N -0.301 120.879 121.223 -0.072 0.000 2.330 144 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 144 L C -0.089 176.645 176.870 -0.226 0.000 1.013 144 L CA -1.247 53.483 54.840 -0.183 0.000 0.816 144 L CB 1.477 43.375 42.059 -0.268 0.000 1.287 144 L HN 0.117 nan 8.230 nan 0.000 0.435 145 L N 1.860 122.912 121.223 -0.285 0.000 2.381 145 L HA 0.492 4.832 4.340 -0.000 0.000 0.274 145 L C -0.991 175.738 176.870 -0.235 0.000 0.988 145 L CA -0.065 54.683 54.840 -0.153 0.000 0.824 145 L CB 1.224 43.286 42.059 0.006 0.000 1.263 145 L HN 0.407 nan 8.230 nan 0.000 0.410 146 H N 4.793 123.923 119.070 0.101 0.000 2.481 146 H HA 0.568 5.124 4.556 -0.000 0.000 0.333 146 H C -1.039 174.354 175.328 0.109 0.000 1.066 146 H CA -0.576 55.526 56.048 0.091 0.000 1.209 146 H CB 2.180 31.989 29.762 0.078 0.000 1.445 146 H HN 0.369 nan 8.280 nan 0.000 0.488 147 V N 4.375 124.411 119.914 0.202 0.000 2.305 147 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 147 V C 0.162 176.308 176.094 0.087 0.000 1.020 147 V CA -0.514 61.866 62.300 0.133 0.000 0.811 147 V CB 1.249 33.131 31.823 0.098 0.000 1.031 147 V HN 0.749 nan 8.190 nan 0.000 0.439 148 T N 4.049 118.639 114.554 0.059 0.000 2.767 148 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 148 T C -0.461 174.208 174.700 -0.051 0.000 0.973 148 T CA -0.462 61.638 62.100 -0.001 0.000 0.996 148 T CB 1.255 70.111 68.868 -0.020 0.000 0.927 148 T HN 0.899 nan 8.240 nan 0.000 0.456 149 D N 0.264 120.624 120.400 -0.067 0.000 2.433 149 D HA 0.419 5.059 4.640 -0.000 0.000 0.236 149 D C 0.353 176.581 176.300 -0.119 0.000 1.026 149 D CA -0.856 53.081 54.000 -0.105 0.000 0.884 149 D CB 1.045 41.774 40.800 -0.119 0.000 1.384 149 D HN 0.379 nan 8.370 nan 0.000 0.477 150 T N -0.918 113.550 114.554 -0.143 0.000 3.240 150 T HA 0.515 4.865 4.350 -0.000 0.000 0.248 150 T C 0.856 175.458 174.700 -0.163 0.000 0.929 150 T CA -0.580 61.439 62.100 -0.134 0.000 0.939 150 T CB -0.306 68.491 68.868 -0.118 0.000 1.114 150 T HN 0.504 nan 8.240 nan 0.000 0.558 151 G N 0.435 109.127 108.800 -0.179 0.000 2.504 151 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 151 G HA3 0.349 4.309 3.960 -0.000 0.000 0.257 151 G C 1.062 175.862 174.900 -0.166 0.000 1.451 151 G CA -0.166 44.813 45.100 -0.201 0.000 1.059 151 G HN 0.207 nan 8.290 nan 0.000 0.550 152 V N 0.044 119.861 119.914 -0.162 0.000 2.490 152 V HA 0.284 4.404 4.120 -0.000 0.000 0.250 152 V C 1.566 177.538 176.094 -0.205 0.000 1.061 152 V CA 2.699 64.884 62.300 -0.191 0.000 1.064 152 V CB -1.103 30.634 31.823 -0.144 0.000 0.670 152 V HN 2.051 nan 8.190 nan 0.000 0.461 153 G N -0.507 108.231 108.800 -0.104 0.000 2.796 153 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.571 153 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.571 153 G C -0.694 174.258 174.900 0.086 0.000 1.370 153 G CA 0.042 45.122 45.100 -0.032 0.000 0.856 153 G HN 0.507 nan 8.290 nan 0.000 0.538 154 M N 0.793 120.439 119.600 0.077 0.000 2.446 154 M HA 0.498 4.978 4.480 -0.000 0.000 0.294 154 M C 0.698 176.988 176.300 -0.015 0.000 1.158 154 M CA -0.422 54.890 55.300 0.020 0.000 0.899 154 M CB 2.665 35.201 32.600 -0.106 0.000 1.687 154 M HN 1.090 nan 8.290 nan 0.000 0.455 155 T N -1.849 112.614 114.554 -0.151 0.000 2.788 155 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 155 T C 1.013 175.582 174.700 -0.220 0.000 0.984 155 T CA -0.603 61.380 62.100 -0.194 0.000 0.972 155 T CB 1.358 70.046 68.868 -0.299 0.000 1.039 155 T HN 0.830 nan 8.240 nan 0.000 0.530 156 R N 0.526 120.804 120.500 -0.371 0.000 2.096 156 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 156 R C 2.773 178.953 176.300 -0.200 0.000 1.139 156 R CA 2.340 58.163 56.100 -0.461 0.000 0.952 156 R CB -1.212 28.647 30.300 -0.735 0.000 0.854 156 R HN 0.928 nan 8.270 nan 0.000 0.436 157 E N 1.206 121.305 120.200 -0.169 0.000 2.085 157 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 157 E C 1.743 178.281 176.600 -0.102 0.000 0.994 157 E CA 1.766 58.105 56.400 -0.101 0.000 0.801 157 E CB -0.585 29.057 29.700 -0.096 0.000 0.743 157 E HN 0.753 nan 8.360 nan 0.000 0.453 158 E N -0.069 120.047 120.200 -0.140 0.000 2.106 158 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 158 E C 2.377 178.867 176.600 -0.183 0.000 0.984 158 E CA 0.857 57.169 56.400 -0.147 0.000 0.806 158 E CB -0.189 29.419 29.700 -0.154 0.000 0.750 158 E HN 0.484 nan 8.360 nan 0.000 0.458 159 L N 0.697 121.808 121.223 -0.187 0.000 2.042 159 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 159 L C 2.467 179.190 176.870 -0.245 0.000 1.076 159 L CA 0.940 55.619 54.840 -0.267 0.000 0.749 159 L CB -0.425 41.562 42.059 -0.120 0.000 0.893 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 V N 0.001 119.876 119.914 -0.064 0.000 2.379 160 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 160 V C 2.983 179.036 176.094 -0.069 0.000 1.044 160 V CA 2.307 64.606 62.300 -0.002 0.000 1.036 160 V CB -0.895 31.007 31.823 0.132 0.000 0.664 160 V HN 0.537 nan 8.190 nan 0.000 0.453 161 K N 0.409 120.767 120.400 -0.070 0.000 2.076 161 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 161 K C 1.644 178.190 176.600 -0.090 0.000 1.051 161 K CA 1.642 57.894 56.287 -0.058 0.000 0.949 161 K CB -1.071 31.399 32.500 -0.049 0.000 0.726 161 K HN 0.732 nan 8.250 nan 0.000 0.443 162 N N -0.431 118.176 118.700 -0.154 0.000 2.446 162 N HA 0.165 4.905 4.740 -0.000 0.000 0.179 162 N C 0.267 175.641 175.510 -0.227 0.000 1.054 162 N CA -0.019 52.926 53.050 -0.175 0.000 0.905 162 N CB 0.098 38.458 38.487 -0.212 0.000 0.973 162 N HN 0.285 nan 8.380 nan 0.000 0.448 188 T N 0.832 115.341 114.554 -0.076 0.000 2.962 188 T HA 0.274 4.624 4.350 -0.000 0.000 0.270 188 T C 2.063 176.719 174.700 -0.072 0.000 1.088 188 T CA 2.581 64.655 62.100 -0.044 0.000 1.127 188 T CB -0.682 68.175 68.868 -0.017 0.000 0.883 188 T HN 0.655 nan 8.240 nan 0.000 0.493 189 S N 1.439 117.032 115.700 -0.179 0.000 2.343 189 S HA -0.144 4.325 4.470 -0.000 0.000 0.219 189 S C 2.229 176.657 174.600 -0.288 0.000 1.033 189 S CA 1.745 59.768 58.200 -0.295 0.000 1.014 189 S CB -0.343 62.462 63.200 -0.659 0.000 0.915 189 S HN 0.951 nan 8.310 nan 0.000 0.435 190 E N 1.076 121.047 120.200 -0.382 0.000 2.085 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 190 E C 1.853 178.458 176.600 0.008 0.000 0.994 190 E CA 1.109 57.449 56.400 -0.100 0.000 0.801 190 E CB -0.446 29.206 29.700 -0.081 0.000 0.743 190 E HN 0.235 nan 8.360 nan 0.000 0.453 191 L N 1.106 122.319 121.223 -0.017 0.000 2.042 191 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 191 L C 2.503 179.442 176.870 0.114 0.000 1.076 191 L CA 1.375 56.227 54.840 0.021 0.000 0.749 191 L CB -0.651 41.427 42.059 0.031 0.000 0.893 191 L HN 0.335 nan 8.230 nan 0.000 0.432 192 I N -0.698 119.959 120.570 0.145 0.000 2.226 192 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 192 I C 2.513 178.769 176.117 0.232 0.000 1.100 192 I CA 1.527 62.965 61.300 0.230 0.000 1.374 192 I CB -1.960 36.123 38.000 0.139 0.000 1.057 192 I HN 0.319 nan 8.210 nan 0.000 0.413 193 G N 0.384 109.298 108.800 0.190 0.000 2.432 193 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 193 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 193 G C 1.516 176.504 174.900 0.147 0.000 1.135 193 G CA 0.220 45.446 45.100 0.208 0.000 0.767 193 G HN 0.330 nan 8.290 nan 0.000 0.550 194 Q N -0.009 119.843 119.800 0.086 0.000 2.124 194 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 194 Q C 2.205 178.173 176.000 -0.054 0.000 0.977 194 Q CA 0.794 56.582 55.803 -0.025 0.000 0.850 194 Q CB -0.534 28.123 28.738 -0.135 0.000 0.901 194 Q HN 0.561 nan 8.270 nan 0.000 0.429 195 F N -0.154 119.815 119.950 0.030 0.000 2.365 195 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 195 F C 1.585 177.394 175.800 0.015 0.000 1.090 195 F CA 1.362 59.374 58.000 0.019 0.000 1.408 195 F CB -0.000 39.012 39.000 0.021 0.000 1.060 195 F HN 0.294 nan 8.300 nan 0.000 0.534 196 G N 0.083 108.999 108.800 0.193 0.000 2.143 196 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.175 196 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.175 196 G C -0.318 174.643 174.900 0.102 0.000 1.004 196 G CA -0.097 45.075 45.100 0.119 0.000 0.671 196 G HN 0.565 nan 8.290 nan 0.000 0.512 197 V N -2.305 117.688 119.914 0.132 0.000 2.823 197 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 197 V C 0.773 176.942 176.094 0.124 0.000 1.072 197 V CA -0.101 62.257 62.300 0.097 0.000 0.937 197 V CB 1.434 33.302 31.823 0.075 0.000 1.013 197 V HN 2.268 nan 8.190 nan 0.000 0.430 198 G N 2.227 111.093 108.800 0.110 0.000 2.746 198 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 198 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 198 G C -0.379 174.642 174.900 0.202 0.000 1.350 198 G CA 0.230 45.429 45.100 0.165 0.000 0.837 198 G HN 1.780 nan 8.290 nan 0.000 0.564 199 F N 0.439 120.439 119.950 0.083 0.000 2.087 199 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 199 F C 2.531 178.323 175.800 -0.014 0.000 1.100 199 F CA 2.711 60.706 58.000 -0.009 0.000 1.226 199 F CB -0.579 38.375 39.000 -0.077 0.000 0.983 199 F HN 0.504 nan 8.300 nan 0.000 0.479 200 Y N 0.568 120.859 120.300 -0.015 0.000 2.651 200 Y HA -0.191 4.358 4.550 -0.000 0.000 0.293 200 Y C 2.712 178.632 175.900 0.033 0.000 1.151 200 Y CA 1.043 59.167 58.100 0.041 0.000 1.362 200 Y CB -0.804 37.785 38.460 0.216 0.000 0.973 200 Y HN 0.234 nan 8.280 nan 0.000 0.561 201 S N -0.870 114.874 115.700 0.072 0.000 2.507 201 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 201 S C 2.201 176.779 174.600 -0.038 0.000 0.988 201 S CA 0.484 58.724 58.200 0.068 0.000 0.944 201 S CB -0.420 62.828 63.200 0.080 0.000 0.762 201 S HN 0.386 nan 8.310 nan 0.000 0.526 202 A N 1.556 124.214 122.820 -0.270 0.000 1.908 202 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 202 A C 1.627 178.935 177.584 -0.461 0.000 1.181 202 A CA 1.215 52.979 52.037 -0.456 0.000 0.627 202 A CB -1.131 17.374 19.000 -0.824 0.000 0.818 202 A HN 0.559 nan 8.150 nan 0.000 0.445 203 F N -0.686 119.145 119.950 -0.198 0.000 2.722 203 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 203 F C 1.596 177.346 175.800 -0.084 0.000 1.175 203 F CA 0.248 58.175 58.000 -0.123 0.000 1.462 203 F CB -0.426 38.539 39.000 -0.057 0.000 1.111 203 F HN 0.105 nan 8.300 nan 0.000 0.592 204 L N -0.621 120.624 121.223 0.037 0.000 2.240 204 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 204 L C 1.945 178.803 176.870 -0.019 0.000 1.106 204 L CA 1.104 55.963 54.840 0.033 0.000 0.793 204 L CB -0.303 41.786 42.059 0.050 0.000 0.927 204 L HN 0.172 nan 8.230 nan 0.000 0.446 205 V N -5.271 114.559 119.914 -0.140 0.000 3.330 205 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 205 V C 0.355 176.337 176.094 -0.187 0.000 1.481 205 V CA 0.045 62.240 62.300 -0.175 0.000 1.068 205 V CB -0.083 31.541 31.823 -0.332 0.000 0.935 205 V HN 0.065 nan 8.190 nan 0.000 0.453 206 A N -0.253 122.473 122.820 -0.156 0.000 2.414 206 A HA 0.738 5.058 4.320 -0.000 0.000 0.306 206 A C 0.138 177.751 177.584 0.049 0.000 1.054 206 A CA -0.166 51.800 52.037 -0.119 0.000 0.724 206 A CB 1.596 20.438 19.000 -0.264 0.000 1.267 206 A HN 0.098 nan 8.150 nan 0.000 0.418 207 D N 0.806 121.234 120.400 0.047 0.000 2.213 207 D HA 0.217 4.857 4.640 -0.000 0.000 0.205 207 D C 0.894 177.290 176.300 0.161 0.000 0.961 207 D CA 1.912 55.971 54.000 0.099 0.000 0.853 207 D CB 0.407 41.231 40.800 0.041 0.000 0.967 207 D HN 0.800 nan 8.370 nan 0.000 0.496 208 K N 0.180 120.643 120.400 0.104 0.000 2.498 208 K HA 0.631 4.951 4.320 -0.000 0.000 0.254 208 K C -1.113 175.504 176.600 0.029 0.000 0.933 208 K CA -0.704 55.658 56.287 0.125 0.000 0.806 208 K CB 2.304 34.843 32.500 0.066 0.000 1.301 208 K HN -0.107 nan 8.250 nan 0.000 0.432 209 V N 2.904 122.862 119.914 0.072 0.000 2.483 209 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 209 V C -0.738 175.505 176.094 0.248 0.000 1.027 209 V CA -0.752 61.566 62.300 0.031 0.000 0.855 209 V CB 1.209 32.906 31.823 -0.210 0.000 0.995 209 V HN 0.794 nan 8.190 nan 0.000 0.424 210 I N 4.953 125.656 120.570 0.221 0.000 2.378 210 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 210 I C -0.660 175.647 176.117 0.317 0.000 0.992 210 I CA -0.809 60.655 61.300 0.273 0.000 1.154 210 I CB 2.088 40.188 38.000 0.167 0.000 1.315 210 I HN 0.263 nan 8.210 nan 0.000 0.448 211 V N 4.874 125.037 119.914 0.415 0.000 2.407 211 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 211 V C -0.099 176.109 176.094 0.190 0.000 1.018 211 V CA -0.441 62.005 62.300 0.245 0.000 0.842 211 V CB 1.736 33.611 31.823 0.087 0.000 0.996 211 V HN 0.724 nan 8.190 nan 0.000 0.426 212 T N 3.674 118.300 114.554 0.119 0.000 2.767 212 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 212 T C -0.181 174.550 174.700 0.051 0.000 0.973 212 T CA -0.269 61.886 62.100 0.092 0.000 0.996 212 T CB 1.351 70.257 68.868 0.063 0.000 0.927 212 T HN 0.630 nan 8.240 nan 0.000 0.456 213 S N 2.080 117.816 115.700 0.061 0.000 2.546 213 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 213 S C -1.526 173.114 174.600 0.066 0.000 1.121 213 S CA -0.848 57.373 58.200 0.034 0.000 0.887 213 S CB 1.309 64.508 63.200 -0.002 0.000 1.094 213 S HN 0.562 nan 8.310 nan 0.000 0.474 214 K N 2.852 123.279 120.400 0.046 0.000 2.579 214 K HA 0.409 4.729 4.320 -0.000 0.000 0.250 214 K C -1.500 175.143 176.600 0.071 0.000 0.952 214 K CA -0.530 55.796 56.287 0.065 0.000 0.857 214 K CB 0.671 33.189 32.500 0.030 0.000 1.123 214 K HN 0.754 nan 8.250 nan 0.000 0.433 215 H N 3.544 122.613 119.070 -0.002 0.000 2.499 215 H HA 0.349 4.905 4.556 -0.000 0.000 0.340 215 H C 0.153 175.476 175.328 -0.008 0.000 1.148 215 H CA -0.291 55.746 56.048 -0.018 0.000 1.215 215 H CB 1.538 31.282 29.762 -0.029 0.000 1.529 215 H HN 0.653 nan 8.280 nan 0.000 0.510 216 N N 2.468 121.153 118.700 -0.025 0.000 2.258 216 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 216 N C 0.331 175.956 175.510 0.192 0.000 1.012 216 N CA 0.892 53.976 53.050 0.057 0.000 0.870 216 N CB 0.128 38.584 38.487 -0.052 0.000 0.977 216 N HN 0.545 nan 8.380 nan 0.000 0.434 217 N N 0.645 119.600 118.700 0.424 0.000 2.276 217 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 217 N C -0.599 174.953 175.510 0.070 0.000 1.127 217 N CA 0.197 53.346 53.050 0.166 0.000 0.834 217 N CB 0.627 39.164 38.487 0.083 0.000 1.014 217 N HN 0.237 nan 8.380 nan 0.000 0.491 218 D N -1.234 119.229 120.400 0.105 0.000 2.713 218 D HA 0.156 4.796 4.640 -0.000 0.000 0.306 218 D C -0.653 175.722 176.300 0.124 0.000 1.299 218 D CA -0.318 53.733 54.000 0.085 0.000 0.823 218 D CB 0.976 41.794 40.800 0.030 0.000 1.353 218 D HN 0.036 nan 8.370 nan 0.000 0.447 219 T N -1.609 113.045 114.554 0.168 0.000 2.847 219 T HA 0.436 4.786 4.350 -0.000 0.000 0.279 219 T C 0.329 175.134 174.700 0.176 0.000 0.984 219 T CA -0.650 61.523 62.100 0.122 0.000 0.988 219 T CB 0.878 69.776 68.868 0.051 0.000 1.040 219 T HN 0.350 nan 8.240 nan 0.000 0.528 220 Q N 0.707 120.538 119.800 0.052 0.000 2.311 220 Q HA 0.212 4.552 4.340 -0.000 0.000 0.272 220 Q C -1.080 174.890 176.000 -0.051 0.000 1.012 220 Q CA 0.084 55.919 55.803 0.054 0.000 0.891 220 Q CB 0.182 28.923 28.738 0.006 0.000 1.201 220 Q HN 0.779 nan 8.270 nan 0.000 0.391 221 H N 2.068 121.165 119.070 0.044 0.000 2.834 221 H HA 0.567 5.123 4.556 -0.000 0.000 0.369 221 H C -0.948 174.433 175.328 0.088 0.000 1.174 221 H CA -0.590 55.496 56.048 0.064 0.000 1.165 221 H CB 1.427 31.233 29.762 0.074 0.000 1.820 221 H HN 0.537 nan 8.280 nan 0.000 0.558 222 I N 1.196 121.901 120.570 0.226 0.000 2.436 222 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 222 I C -1.196 175.100 176.117 0.298 0.000 1.010 222 I CA -0.564 60.863 61.300 0.211 0.000 1.098 222 I CB 1.636 39.713 38.000 0.129 0.000 1.266 222 I HN 0.455 nan 8.210 nan 0.000 0.434 223 W N 7.377 128.738 121.300 0.100 0.000 2.632 223 W HA 0.584 5.244 4.660 -0.000 0.000 0.328 223 W C -0.841 175.756 176.519 0.130 0.000 1.044 223 W CA -0.277 57.138 57.345 0.117 0.000 1.225 223 W CB 1.354 30.847 29.460 0.056 0.000 1.396 223 W HN 0.458 nan 8.180 nan 0.000 0.499 224 E N 4.316 124.297 120.200 -0.365 0.000 2.331 224 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 224 E C -1.742 174.409 176.600 -0.748 0.000 0.895 224 E CA -0.616 55.563 56.400 -0.368 0.000 0.753 224 E CB 2.171 31.810 29.700 -0.103 0.000 1.216 224 E HN 0.323 nan 8.360 nan 0.000 0.434 225 S N 1.895 117.296 115.700 -0.498 0.000 2.565 225 S HA 0.291 4.761 4.470 -0.000 0.000 0.269 225 S C -1.381 173.283 174.600 0.106 0.000 1.153 225 S CA -0.289 57.760 58.200 -0.252 0.000 0.835 225 S CB 1.189 64.185 63.200 -0.340 0.000 1.122 225 S HN 0.662 nan 8.310 nan 0.000 0.462 226 D N 0.681 121.118 120.400 0.063 0.000 2.469 226 D HA 0.232 4.872 4.640 -0.000 0.000 0.215 226 D C 0.925 177.086 176.300 -0.231 0.000 1.154 226 D CA 0.785 54.825 54.000 0.068 0.000 0.832 226 D CB 0.300 41.106 40.800 0.009 0.000 1.008 226 D HN 1.037 nan 8.370 nan 0.000 0.506 227 S N -3.113 112.382 115.700 -0.342 0.000 1.895 227 S HA -0.335 4.135 4.470 -0.000 0.000 0.245 227 S C 1.414 175.940 174.600 -0.124 0.000 1.057 227 S CA 1.223 59.109 58.200 -0.522 0.000 1.369 227 S CB -2.606 59.973 63.200 -1.034 0.000 1.690 227 S HN 0.634 nan 8.310 nan 0.000 0.555 228 N N 2.229 120.881 118.700 -0.081 0.000 2.322 228 N HA 0.407 5.147 4.740 -0.000 0.000 0.186 228 N C 0.570 176.098 175.510 0.031 0.000 1.037 228 N CA 1.187 54.223 53.050 -0.023 0.000 0.869 228 N CB -0.398 38.064 38.487 -0.042 0.000 1.036 228 N HN 1.131 nan 8.380 nan 0.000 0.439 229 E N -1.493 118.714 120.200 0.012 0.000 2.339 229 E HA 0.662 5.012 4.350 -0.000 0.000 0.262 229 E C -1.214 175.404 176.600 0.030 0.000 0.934 229 E CA -1.003 55.389 56.400 -0.012 0.000 0.802 229 E CB 1.954 31.601 29.700 -0.088 0.000 1.275 229 E HN 0.540 nan 8.360 nan 0.000 0.427 230 F N -1.373 118.496 119.950 -0.136 0.000 2.654 230 F HA 0.769 5.296 4.527 -0.000 0.000 0.308 230 F C -1.439 174.214 175.800 -0.245 0.000 1.108 230 F CA -0.703 57.113 58.000 -0.307 0.000 0.957 230 F CB 1.839 40.610 39.000 -0.382 0.000 1.309 230 F HN 0.428 nan 8.300 nan 0.000 0.446 231 S N 1.165 116.794 115.700 -0.117 0.000 2.632 231 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 231 S C -1.601 173.033 174.600 0.057 0.000 1.115 231 S CA -0.839 57.320 58.200 -0.068 0.000 0.889 231 S CB 2.026 65.173 63.200 -0.087 0.000 1.116 231 S HN 1.187 nan 8.310 nan 0.000 0.486 232 V N 2.279 122.273 119.914 0.133 0.000 2.817 232 V HA 0.715 4.835 4.120 -0.000 0.000 0.303 232 V C -2.038 174.170 176.094 0.190 0.000 1.151 232 V CA -0.411 62.021 62.300 0.220 0.000 0.929 232 V CB 1.158 33.187 31.823 0.342 0.000 1.030 232 V HN 0.908 nan 8.190 nan 0.000 0.427 233 I N 4.382 125.070 120.570 0.197 0.000 3.093 233 I HA 0.718 4.888 4.170 -0.000 0.000 0.308 233 I C 0.244 176.409 176.117 0.080 0.000 1.303 233 I CA -0.906 60.483 61.300 0.149 0.000 0.975 233 I CB 2.131 40.170 38.000 0.064 0.000 1.286 233 I HN 0.773 nan 8.210 nan 0.000 0.459 234 A N 1.781 124.545 122.820 -0.093 0.000 2.477 234 A HA 0.128 4.448 4.320 -0.000 0.000 0.246 234 A C -0.200 177.267 177.584 -0.195 0.000 1.078 234 A CA 0.101 51.879 52.037 -0.432 0.000 0.770 234 A CB 0.026 18.805 19.000 -0.369 0.000 1.011 234 A HN 0.707 nan 8.150 nan 0.000 0.494 235 D N 3.248 123.534 120.400 -0.189 0.000 2.382 235 D HA 0.121 4.761 4.640 -0.000 0.000 0.259 235 D C -1.073 175.183 176.300 -0.073 0.000 1.224 235 D CA -1.364 52.589 54.000 -0.079 0.000 0.894 235 D CB 1.063 41.833 40.800 -0.049 0.000 1.127 235 D HN 0.312 nan 8.370 nan 0.000 0.487 236 P HA -0.060 nan 4.420 nan 0.000 0.226 236 P C 0.900 178.181 177.300 -0.032 0.000 1.153 236 P CA 0.481 63.559 63.100 -0.038 0.000 0.777 236 P CB 0.401 32.086 31.700 -0.025 0.000 0.794 237 R N -0.312 120.170 120.500 -0.030 0.000 2.280 237 R HA 0.209 4.549 4.340 -0.000 0.000 0.207 237 R C 1.315 177.599 176.300 -0.028 0.000 1.043 237 R CA 0.602 56.686 56.100 -0.026 0.000 1.006 237 R CB -0.478 29.807 30.300 -0.025 0.000 0.885 237 R HN 0.251 nan 8.270 nan 0.000 0.467 238 G N 1.392 110.171 108.800 -0.034 0.000 2.698 238 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.225 238 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.225 238 G C -0.826 174.058 174.900 -0.026 0.000 1.345 238 G CA -0.369 44.713 45.100 -0.031 0.000 0.871 238 G HN 0.344 nan 8.290 nan 0.000 0.540 239 N N 0.875 119.564 118.700 -0.018 0.000 2.605 239 N HA 0.279 5.019 4.740 -0.000 0.000 0.282 239 N C 1.764 177.265 175.510 -0.016 0.000 1.206 239 N CA 1.037 54.080 53.050 -0.012 0.000 1.074 239 N CB 0.058 38.543 38.487 -0.004 0.000 1.434 239 N HN 0.984 nan 8.380 nan 0.000 0.506 240 T N -0.463 114.079 114.554 -0.019 0.000 3.057 240 T HA 0.073 4.423 4.350 -0.000 0.000 0.254 240 T C 1.646 176.329 174.700 -0.029 0.000 1.094 240 T CA 0.291 62.376 62.100 -0.025 0.000 1.088 240 T CB -0.063 68.787 68.868 -0.031 0.000 0.934 240 T HN 0.338 nan 8.240 nan 0.000 0.497 241 L N 0.428 121.636 121.223 -0.025 0.000 2.446 241 L HA 0.336 4.676 4.340 -0.000 0.000 0.219 241 L C 2.479 179.329 176.870 -0.035 0.000 1.116 241 L CA 0.686 55.506 54.840 -0.032 0.000 0.844 241 L CB -0.610 41.432 42.059 -0.028 0.000 0.970 241 L HN 0.603 nan 8.230 nan 0.000 0.457 242 G N 0.627 109.411 108.800 -0.026 0.000 3.444 242 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.222 242 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.222 242 G C 0.556 175.437 174.900 -0.032 0.000 1.358 242 G CA 0.437 45.520 45.100 -0.028 0.000 0.880 242 G HN 0.353 nan 8.290 nan 0.000 0.555 243 R N -0.322 120.151 120.500 -0.045 0.000 2.858 243 R HA 0.539 4.879 4.340 -0.000 0.000 0.252 243 R C -0.046 176.211 176.300 -0.071 0.000 1.063 243 R CA 0.665 56.729 56.100 -0.060 0.000 0.955 243 R CB 0.562 30.812 30.300 -0.083 0.000 1.259 243 R HN 2.290 nan 8.270 nan 0.000 0.477 244 G N 0.876 109.633 108.800 -0.073 0.000 2.316 244 G HA2 0.056 4.016 3.960 -0.000 0.000 0.349 244 G HA3 0.056 4.016 3.960 -0.000 0.000 0.349 244 G C -1.541 173.323 174.900 -0.059 0.000 1.274 244 G CA -0.371 44.681 45.100 -0.081 0.000 1.018 244 G HN 0.596 nan 8.290 nan 0.000 0.486 245 T N 0.255 114.771 114.554 -0.063 0.000 2.952 245 T HA 0.696 5.045 4.350 -0.000 0.000 0.305 245 T C -0.760 173.924 174.700 -0.027 0.000 1.064 245 T CA -0.222 61.849 62.100 -0.048 0.000 1.008 245 T CB 1.990 70.813 68.868 -0.076 0.000 1.078 245 T HN 0.779 nan 8.240 nan 0.000 0.459 246 T N 3.590 118.146 114.554 0.003 0.000 2.786 246 T HA 0.509 4.858 4.350 -0.000 0.000 0.283 246 T C -0.218 174.532 174.700 0.084 0.000 0.992 246 T CA -0.669 61.456 62.100 0.042 0.000 0.954 246 T CB 0.455 69.346 68.868 0.038 0.000 0.934 246 T HN 0.376 nan 8.240 nan 0.000 0.440 247 I N 3.807 124.442 120.570 0.108 0.000 2.307 247 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 247 I C 0.463 176.672 176.117 0.154 0.000 1.021 247 I CA -0.416 60.965 61.300 0.135 0.000 1.224 247 I CB 0.746 38.826 38.000 0.134 0.000 1.376 247 I HN 0.521 nan 8.210 nan 0.000 0.470 248 T N 7.864 122.516 114.554 0.162 0.000 2.743 248 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 248 T C 0.181 174.882 174.700 0.001 0.000 0.972 248 T CA -0.396 61.777 62.100 0.121 0.000 0.967 248 T CB 0.883 69.879 68.868 0.213 0.000 0.926 248 T HN 0.269 nan 8.240 nan 0.000 0.459 249 L N 3.675 124.842 121.223 -0.093 0.000 2.272 249 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 249 L C -0.114 176.679 176.870 -0.129 0.000 1.032 249 L CA -1.100 53.659 54.840 -0.135 0.000 0.810 249 L CB 1.441 43.390 42.059 -0.182 0.000 1.205 249 L HN 0.327 nan 8.230 nan 0.000 0.422 250 V N 5.459 125.318 119.914 -0.092 0.000 2.322 250 V HA 0.186 4.306 4.120 -0.000 0.000 0.258 250 V C 0.650 176.702 176.094 -0.069 0.000 1.074 250 V CA -0.308 61.955 62.300 -0.063 0.000 0.909 250 V CB 0.511 32.320 31.823 -0.024 0.000 1.090 250 V HN 0.544 nan 8.190 nan 0.000 0.486 251 L N 4.531 125.708 121.223 -0.077 0.000 2.483 251 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 251 L C 0.845 177.687 176.870 -0.047 0.000 1.220 251 L CA 0.091 54.887 54.840 -0.073 0.000 0.833 251 L CB 0.288 42.318 42.059 -0.049 0.000 1.102 251 L HN 0.521 nan 8.230 nan 0.000 0.490 252 K N 1.054 121.425 120.400 -0.048 0.000 2.107 252 K HA 0.199 4.519 4.320 -0.000 0.000 0.251 252 K C 1.233 177.811 176.600 -0.036 0.000 1.012 252 K CA 0.227 56.495 56.287 -0.032 0.000 0.920 252 K CB 0.624 33.108 32.500 -0.027 0.000 1.033 252 K HN 0.649 nan 8.250 nan 0.000 0.478 253 E N 1.826 122.009 120.200 -0.028 0.000 2.097 253 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 253 E C 1.659 178.231 176.600 -0.046 0.000 1.000 253 E CA 2.078 58.461 56.400 -0.030 0.000 0.804 253 E CB -0.744 28.943 29.700 -0.021 0.000 0.740 253 E HN 0.700 nan 8.360 nan 0.000 0.454 254 E N 0.079 120.249 120.200 -0.049 0.000 2.118 254 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 254 E C 1.914 178.434 176.600 -0.132 0.000 0.992 254 E CA 1.182 57.541 56.400 -0.069 0.000 0.804 254 E CB -0.196 29.475 29.700 -0.048 0.000 0.741 254 E HN 0.554 nan 8.360 nan 0.000 0.458 255 A N 0.046 122.783 122.820 -0.140 0.000 2.411 255 A HA 0.375 4.695 4.320 -0.000 0.000 0.251 255 A C 2.034 179.513 177.584 -0.176 0.000 1.317 255 A CA 0.699 52.586 52.037 -0.250 0.000 0.904 255 A CB -0.874 18.070 19.000 -0.094 0.000 0.993 255 A HN 0.260 nan 8.150 nan 0.000 0.504 256 S N -0.071 115.559 115.700 -0.117 0.000 2.419 256 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 256 S C 1.612 176.191 174.600 -0.035 0.000 1.016 256 S CA 1.898 60.068 58.200 -0.051 0.000 0.974 256 S CB -0.715 62.464 63.200 -0.036 0.000 0.786 256 S HN 0.784 nan 8.310 nan 0.000 0.492 257 D N -0.441 119.893 120.400 -0.111 0.000 2.264 257 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 257 D C 1.450 177.799 176.300 0.082 0.000 0.966 257 D CA 0.730 54.698 54.000 -0.053 0.000 0.864 257 D CB -1.018 39.713 40.800 -0.115 0.000 0.933 257 D HN 0.831 nan 8.370 nan 0.000 0.499 258 Y N -0.528 119.825 120.300 0.089 0.000 2.665 258 Y HA 0.225 4.775 4.550 -0.000 0.000 0.320 258 Y C 1.537 177.508 175.900 0.119 0.000 1.204 258 Y CA -0.219 57.961 58.100 0.132 0.000 1.315 258 Y CB 0.090 38.653 38.460 0.170 0.000 1.033 258 Y HN 0.192 nan 8.280 nan 0.000 0.509 259 L N -0.190 121.167 121.223 0.223 0.000 2.959 259 L HA 0.162 4.502 4.340 -0.000 0.000 0.259 259 L C -0.003 176.961 176.870 0.156 0.000 1.185 259 L CA -0.011 54.930 54.840 0.168 0.000 0.998 259 L CB 0.283 42.410 42.059 0.113 0.000 1.337 259 L HN 0.023 nan 8.230 nan 0.000 0.555 260 E N 1.063 121.359 120.200 0.161 0.000 2.167 260 E HA 0.171 4.521 4.350 -0.000 0.000 0.284 260 E C 0.931 177.620 176.600 0.150 0.000 1.016 260 E CA -0.264 56.219 56.400 0.138 0.000 0.817 260 E CB 2.462 32.230 29.700 0.114 0.000 1.080 260 E HN 0.164 nan 8.360 nan 0.000 0.397 261 L N 2.189 123.501 121.223 0.148 0.000 1.976 261 L HA -0.324 4.016 4.340 -0.000 0.000 0.223 261 L C 1.467 178.404 176.870 0.112 0.000 1.081 261 L CA 1.696 56.622 54.840 0.143 0.000 0.784 261 L CB -0.194 41.937 42.059 0.119 0.000 0.896 261 L HN 0.452 nan 8.230 nan 0.000 0.438 262 D N -1.119 119.331 120.400 0.083 0.000 2.221 262 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 262 D C 2.092 178.442 176.300 0.085 0.000 0.982 262 D CA 1.536 55.575 54.000 0.066 0.000 0.857 262 D CB -0.223 40.605 40.800 0.047 0.000 0.934 262 D HN 0.386 nan 8.370 nan 0.000 0.475 263 T N 0.508 115.130 114.554 0.114 0.000 2.732 263 T HA -0.094 4.256 4.350 -0.000 0.000 0.261 263 T C 1.956 176.746 174.700 0.149 0.000 1.040 263 T CA 0.333 62.520 62.100 0.146 0.000 1.145 263 T CB -0.194 68.792 68.868 0.197 0.000 0.866 263 T HN 0.060 nan 8.240 nan 0.000 0.427 264 I N 1.205 121.869 120.570 0.157 0.000 2.315 264 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 264 I C 2.100 178.278 176.117 0.102 0.000 1.117 264 I CA 1.386 62.766 61.300 0.132 0.000 1.404 264 I CB -0.269 37.829 38.000 0.163 0.000 1.071 264 I HN 0.085 nan 8.210 nan 0.000 0.419 265 K N 0.242 120.703 120.400 0.102 0.000 2.002 265 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 265 K C 1.930 178.560 176.600 0.049 0.000 1.048 265 K CA 1.653 57.987 56.287 0.078 0.000 0.930 265 K CB -0.369 32.171 32.500 0.067 0.000 0.714 265 K HN 0.375 nan 8.250 nan 0.000 0.438 266 N N 1.157 119.885 118.700 0.047 0.000 2.166 266 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 266 N C 1.942 177.465 175.510 0.020 0.000 1.019 266 N CA 0.984 54.049 53.050 0.024 0.000 0.856 266 N CB -0.207 38.299 38.487 0.032 0.000 0.993 266 N HN 0.130 nan 8.380 nan 0.000 0.426 267 L N 0.534 121.788 121.223 0.053 0.000 2.046 267 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 267 L C 2.208 179.140 176.870 0.103 0.000 1.077 267 L CA 0.799 55.684 54.840 0.074 0.000 0.747 267 L CB -0.232 41.847 42.059 0.034 0.000 0.896 267 L HN -0.033 nan 8.230 nan 0.000 0.432 268 V N -0.380 119.569 119.914 0.058 0.000 2.379 268 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 268 V C 2.432 178.544 176.094 0.029 0.000 1.044 268 V CA 1.622 63.955 62.300 0.055 0.000 1.036 268 V CB -0.465 31.387 31.823 0.048 0.000 0.664 268 V HN 0.410 nan 8.190 nan 0.000 0.453 269 K N 0.446 120.844 120.400 -0.002 0.000 2.147 269 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 269 K C 2.236 178.781 176.600 -0.092 0.000 1.049 269 K CA 1.630 57.890 56.287 -0.045 0.000 0.936 269 K CB -0.097 32.379 32.500 -0.040 0.000 0.722 269 K HN 0.404 nan 8.250 nan 0.000 0.446 270 K N -0.569 119.758 120.400 -0.122 0.000 2.155 270 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 270 K C 0.565 176.923 176.600 -0.403 0.000 1.052 270 K CA 1.115 57.227 56.287 -0.291 0.000 0.948 270 K CB 0.130 32.387 32.500 -0.404 0.000 0.728 270 K HN 0.160 nan 8.250 nan 0.000 0.448 271 Y N -0.187 120.073 120.300 -0.066 0.000 2.607 271 Y HA 0.236 4.786 4.550 -0.000 0.000 0.266 271 Y C 1.047 176.917 175.900 -0.050 0.000 1.178 271 Y CA -0.286 57.782 58.100 -0.055 0.000 1.226 271 Y CB 1.119 39.534 38.460 -0.075 0.000 1.144 271 Y HN -0.010 nan 8.280 nan 0.000 0.528 272 S N -1.009 114.702 115.700 0.019 0.000 2.540 272 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 272 S C 1.840 176.383 174.600 -0.095 0.000 1.008 272 S CA -0.154 58.039 58.200 -0.012 0.000 0.939 272 S CB 0.278 63.460 63.200 -0.029 0.000 0.865 272 S HN 0.515 nan 8.310 nan 0.000 0.499 273 Q N 0.930 120.607 119.800 -0.205 0.000 2.096 273 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 273 Q C 0.049 175.720 176.000 -0.549 0.000 0.993 273 Q CA 1.831 57.362 55.803 -0.454 0.000 0.862 273 Q CB -0.134 28.179 28.738 -0.708 0.000 0.915 273 Q HN 0.514 nan 8.270 nan 0.000 0.416 274 F N 0.266 120.213 119.950 -0.006 0.000 2.837 274 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 274 F C -0.370 175.431 175.800 0.001 0.000 1.161 274 F CA -0.585 57.410 58.000 -0.008 0.000 1.353 274 F CB 0.578 39.577 39.000 -0.003 0.000 0.951 274 F HN -0.020 nan 8.300 nan 0.000 0.508 275 I N 1.120 121.755 120.570 0.109 0.000 2.353 275 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 275 I C 0.872 177.012 176.117 0.040 0.000 0.992 275 I CA -0.182 61.185 61.300 0.112 0.000 1.268 275 I CB 0.986 39.054 38.000 0.114 0.000 1.387 275 I HN 0.146 nan 8.210 nan 0.000 0.478 276 N N 5.527 124.213 118.700 -0.022 0.000 2.575 276 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 276 N C -0.493 174.606 175.510 -0.686 0.000 1.200 276 N CA 0.620 53.459 53.050 -0.352 0.000 0.897 276 N CB -0.039 38.134 38.487 -0.522 0.000 0.990 276 N HN 0.378 nan 8.380 nan 0.000 0.449 277 F N -0.185 119.759 119.950 -0.009 0.000 2.613 277 F HA 0.453 4.980 4.527 -0.000 0.000 0.314 277 F C -2.257 173.514 175.800 -0.048 0.000 1.075 277 F CA -2.616 55.374 58.000 -0.016 0.000 0.945 277 F CB 1.591 40.586 39.000 -0.007 0.000 1.310 277 F HN -0.285 nan 8.300 nan 0.000 0.467 278 P HA 0.357 nan 4.420 nan 0.000 0.275 278 P C -0.875 176.345 177.300 -0.134 0.000 1.228 278 P CA -0.004 63.041 63.100 -0.091 0.000 0.786 278 P CB 0.781 32.436 31.700 -0.076 0.000 0.927 279 I N 2.715 123.087 120.570 -0.331 0.000 2.499 279 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 279 I C -0.563 175.364 176.117 -0.316 0.000 1.048 279 I CA -0.763 60.430 61.300 -0.178 0.000 1.062 279 I CB 1.380 39.347 38.000 -0.056 0.000 1.238 279 I HN 0.326 nan 8.210 nan 0.000 0.426 280 Y N 4.518 124.842 120.300 0.040 0.000 2.587 280 Y HA 0.736 5.286 4.550 -0.000 0.000 0.337 280 Y C -0.161 175.929 175.900 0.316 0.000 1.065 280 Y CA -1.149 57.049 58.100 0.164 0.000 1.126 280 Y CB 2.012 40.567 38.460 0.158 0.000 1.279 280 Y HN 0.112 nan 8.280 nan 0.000 0.489 281 V N 0.877 121.170 119.914 0.631 0.000 2.623 281 V HA 0.093 4.213 4.120 -0.000 0.000 0.304 281 V C -1.065 175.427 176.094 0.663 0.000 1.054 281 V CA -1.215 61.439 62.300 0.591 0.000 0.882 281 V CB 1.936 33.961 31.823 0.336 0.000 1.002 281 V HN 0.829 nan 8.190 nan 0.000 0.424 282 W N 4.962 126.490 121.300 0.380 0.000 2.565 282 W HA 0.419 5.079 4.660 -0.000 0.000 0.325 282 W C 0.060 176.702 176.519 0.206 0.000 1.408 282 W CA 0.805 58.112 57.345 -0.064 0.000 1.350 282 W CB 1.112 30.349 29.460 -0.371 0.000 1.426 282 W HN 0.656 nan 8.180 nan 0.000 0.538 283 S N 3.762 119.332 115.700 -0.216 0.000 2.661 283 S HA 0.630 5.100 4.470 -0.000 0.000 0.285 283 S C -0.423 173.715 174.600 -0.771 0.000 1.138 283 S CA -0.458 57.593 58.200 -0.248 0.000 0.855 283 S CB 1.524 64.638 63.200 -0.144 0.000 1.136 283 S HN 0.485 nan 8.310 nan 0.000 0.484 284 S N 0.722 115.665 115.700 -1.263 0.000 2.767 284 S HA 1.056 5.525 4.470 -0.000 0.000 0.300 284 S C -0.142 174.021 174.600 -0.728 0.000 1.123 284 S CA 0.047 57.355 58.200 -1.487 0.000 0.992 284 S CB 1.058 62.914 63.200 -2.240 0.000 1.138 284 S HN 1.472 nan 8.310 nan 0.000 0.550 329 T N 0.627 115.126 114.554 -0.091 0.000 3.044 329 T HA -0.114 4.236 4.350 -0.000 0.000 0.450 329 T C 0.170 174.823 174.700 -0.079 0.000 0.774 329 T CA 1.111 63.152 62.100 -0.098 0.000 2.290 329 T CB -1.614 67.259 68.868 0.008 0.000 1.648 329 T HN 1.207 nan 8.240 nan 0.000 0.569 330 V N 1.353 121.140 119.914 -0.212 0.000 2.769 330 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 330 V C -0.166 175.701 176.094 -0.378 0.000 1.061 330 V CA -1.156 61.059 62.300 -0.142 0.000 0.931 330 V CB 2.180 33.934 31.823 -0.114 0.000 1.010 330 V HN 0.638 nan 8.190 nan 0.000 0.433 331 W N 1.548 122.677 121.300 -0.286 0.000 2.689 331 W HA 0.757 5.417 4.660 -0.000 0.000 0.340 331 W C -0.177 175.817 176.519 -0.874 0.000 1.060 331 W CA -0.050 56.921 57.345 -0.624 0.000 1.218 331 W CB 1.720 30.804 29.460 -0.628 0.000 1.410 331 W HN 0.697 nan 8.180 nan 0.000 0.528 332 D N -0.441 119.283 120.400 -1.127 0.000 2.879 332 D HA 0.281 4.921 4.640 -0.000 0.000 0.346 332 D C -1.972 173.840 176.300 -0.814 0.000 1.390 332 D CA -0.857 52.565 54.000 -0.964 0.000 0.838 332 D CB 0.492 41.116 40.800 -0.292 0.000 1.416 332 D HN 0.255 nan 8.370 nan 0.000 0.493 333 W N 1.187 122.476 121.300 -0.019 0.000 2.365 333 W HA 0.470 5.130 4.660 -0.000 0.000 0.316 333 W C 0.180 176.793 176.519 0.158 0.000 1.164 333 W CA -0.384 57.063 57.345 0.170 0.000 1.204 333 W CB 1.000 30.534 29.460 0.123 0.000 1.213 333 W HN 0.153 nan 8.180 nan 0.000 0.539 334 E N 3.327 123.811 120.200 0.474 0.000 2.165 334 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 334 E C -0.957 175.851 176.600 0.346 0.000 0.889 334 E CA -1.091 55.492 56.400 0.307 0.000 0.756 334 E CB 1.279 31.057 29.700 0.131 0.000 1.131 334 E HN 0.391 nan 8.360 nan 0.000 0.411 335 L N 4.147 125.518 121.223 0.247 0.000 2.482 335 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 335 L C 0.428 177.254 176.870 -0.073 0.000 1.228 335 L CA 0.731 55.519 54.840 -0.086 0.000 0.827 335 L CB 0.573 42.570 42.059 -0.104 0.000 1.099 335 L HN 0.821 nan 8.230 nan 0.000 0.494 336 M N 0.943 120.447 119.600 -0.160 0.000 2.363 336 M HA 0.178 4.658 4.480 -0.000 0.000 0.243 336 M C -0.039 176.199 176.300 -0.104 0.000 1.364 336 M CA 0.205 55.453 55.300 -0.085 0.000 1.104 336 M CB -0.664 31.908 32.600 -0.048 0.000 1.570 336 M HN 0.786 nan 8.290 nan 0.000 0.564 337 N N 0.000 118.614 118.700 -0.144 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 337 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667