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 1p9m_1_B DATA FIRST_RESID 19 DATA SEQUENCE LTSSERIDKQ IRYILDGISA LRKETcNKXX XcESSKEALA ENNLNLPKMA DATA SEQUENCE EKDGcFQSGF NEETcLVKII TGLLEFEVYL EYLQNRFESS EEQARAVQMS DATA SEQUENCE TKVLIQFLQK KAKNLDAITT PDPTTNASLL TKLQAQNQWL QDMTTHLILR DATA SEQUENCE SFKEFLQSSL RALRQM 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.849 176.870 -0.035 0.000 1.165 19 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 19 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 20 T N -1.147 113.384 114.554 -0.038 0.000 2.734 20 T HA 0.026 4.376 4.350 -0.000 0.000 0.314 20 T C 1.050 175.711 174.700 -0.066 0.000 1.057 20 T CA 0.417 62.494 62.100 -0.039 0.000 1.047 20 T CB 1.534 70.382 68.868 -0.034 0.000 0.991 20 T HN 0.514 nan 8.240 nan 0.000 0.540 21 S N -0.415 115.251 115.700 -0.057 0.000 2.470 21 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 21 S C 2.129 176.668 174.600 -0.102 0.000 1.006 21 S CA 0.735 58.884 58.200 -0.085 0.000 0.934 21 S CB -0.804 62.380 63.200 -0.027 0.000 0.778 21 S HN 0.709 nan 8.310 nan 0.000 0.517 22 S N 1.431 117.092 115.700 -0.066 0.000 2.383 22 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 22 S C 1.621 176.174 174.600 -0.078 0.000 1.026 22 S CA 1.057 59.223 58.200 -0.056 0.000 0.981 22 S CB -0.227 62.953 63.200 -0.033 0.000 0.818 22 S HN 0.640 nan 8.310 nan 0.000 0.472 23 E N 0.510 120.657 120.200 -0.089 0.000 2.276 23 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 23 E C 1.698 178.210 176.600 -0.146 0.000 0.983 23 E CA -0.033 56.311 56.400 -0.093 0.000 0.861 23 E CB 0.023 29.681 29.700 -0.069 0.000 0.817 23 E HN 0.228 nan 8.360 nan 0.000 0.485 24 R N 0.939 121.313 120.500 -0.210 0.000 2.389 24 R HA 0.019 4.359 4.340 -0.000 0.000 0.210 24 R C 0.990 176.976 176.300 -0.524 0.000 1.157 24 R CA 0.397 56.284 56.100 -0.355 0.000 1.169 24 R CB -0.057 29.994 30.300 -0.414 0.000 1.004 24 R HN 0.205 nan 8.270 nan 0.000 0.482 25 I N -2.414 117.975 120.570 -0.301 0.000 3.859 25 I HA -0.012 4.158 4.170 -0.000 0.000 0.266 25 I C 0.582 176.636 176.117 -0.105 0.000 1.132 25 I CA -0.328 60.840 61.300 -0.219 0.000 1.361 25 I CB 0.146 38.058 38.000 -0.148 0.000 1.690 25 I HN -0.023 nan 8.210 nan 0.000 0.424 26 D N 1.703 122.052 120.400 -0.085 0.000 2.389 26 D HA -0.173 4.467 4.640 -0.000 0.000 0.221 26 D C 1.680 177.952 176.300 -0.046 0.000 0.974 26 D CA 1.205 55.172 54.000 -0.055 0.000 0.923 26 D CB 0.004 40.773 40.800 -0.051 0.000 0.892 26 D HN 0.121 nan 8.370 nan 0.000 0.518 27 K N -0.292 120.072 120.400 -0.060 0.000 2.335 27 K HA 0.052 4.372 4.320 -0.000 0.000 0.195 27 K C 1.806 178.403 176.600 -0.005 0.000 1.058 27 K CA 0.251 56.518 56.287 -0.033 0.000 0.988 27 K CB 0.289 32.755 32.500 -0.055 0.000 0.880 27 K HN -0.153 nan 8.250 nan 0.000 0.513 28 Q N 0.666 120.441 119.800 -0.041 0.000 2.049 28 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 28 Q C 1.604 177.648 176.000 0.073 0.000 0.971 28 Q CA 1.749 57.551 55.803 -0.002 0.000 0.833 28 Q CB -0.061 28.664 28.738 -0.020 0.000 0.896 28 Q HN 0.359 nan 8.270 nan 0.000 0.434 29 I N -0.202 120.391 120.570 0.037 0.000 2.202 29 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 29 I C 2.395 178.527 176.117 0.026 0.000 1.091 29 I CA 1.151 62.467 61.300 0.026 0.000 1.368 29 I CB -0.320 37.672 38.000 -0.014 0.000 1.058 29 I HN 0.139 nan 8.210 nan 0.000 0.410 30 R N 0.415 120.926 120.500 0.018 0.000 2.185 30 R HA -0.266 4.074 4.340 -0.000 0.000 0.247 30 R C 2.199 178.521 176.300 0.038 0.000 1.159 30 R CA 1.760 57.864 56.100 0.007 0.000 0.988 30 R CB -0.643 29.660 30.300 0.004 0.000 0.871 30 R HN 0.481 nan 8.270 nan 0.000 0.458 31 Y N -0.230 120.048 120.300 -0.037 0.000 2.177 31 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 31 Y C 1.803 177.688 175.900 -0.024 0.000 1.117 31 Y CA 1.543 59.628 58.100 -0.026 0.000 1.114 31 Y CB -0.286 38.166 38.460 -0.012 0.000 1.017 31 Y HN -0.040 nan 8.280 nan 0.000 0.505 32 I N 0.315 121.077 120.570 0.320 0.000 2.118 32 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 32 I C 2.514 178.636 176.117 0.008 0.000 1.070 32 I CA 1.322 62.740 61.300 0.197 0.000 1.327 32 I CB -0.655 37.452 38.000 0.177 0.000 1.034 32 I HN 0.338 nan 8.210 nan 0.000 0.405 33 L N 0.917 122.110 121.223 -0.051 0.000 2.089 33 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 33 L C 2.173 178.974 176.870 -0.115 0.000 1.079 33 L CA 2.151 56.916 54.840 -0.124 0.000 0.758 33 L CB -1.192 40.795 42.059 -0.120 0.000 0.891 33 L HN 0.420 nan 8.230 nan 0.000 0.433 34 D N -0.918 119.401 120.400 -0.134 0.000 2.234 34 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 34 D C 1.989 178.168 176.300 -0.202 0.000 0.962 34 D CA 0.978 54.871 54.000 -0.177 0.000 0.855 34 D CB 0.327 40.985 40.800 -0.236 0.000 0.951 34 D HN 0.440 nan 8.370 nan 0.000 0.500 35 G N 1.086 109.761 108.800 -0.207 0.000 2.433 35 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 35 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 35 G C 1.702 176.547 174.900 -0.093 0.000 1.186 35 G CA 0.670 45.672 45.100 -0.165 0.000 0.779 35 G HN 0.251 nan 8.290 nan 0.000 0.543 36 I N 1.810 122.355 120.570 -0.042 0.000 2.248 36 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 36 I C 2.990 179.079 176.117 -0.047 0.000 1.107 36 I CA 1.399 62.691 61.300 -0.014 0.000 1.373 36 I CB -0.572 37.430 38.000 0.004 0.000 1.055 36 I HN 0.069 nan 8.210 nan 0.000 0.418 37 S N 0.441 116.098 115.700 -0.071 0.000 2.380 37 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 37 S C 2.224 176.788 174.600 -0.059 0.000 1.043 37 S CA 1.528 59.688 58.200 -0.068 0.000 1.038 37 S CB -0.646 62.504 63.200 -0.083 0.000 0.872 37 S HN 0.601 nan 8.310 nan 0.000 0.456 38 A N 1.835 124.609 122.820 -0.076 0.000 1.840 38 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 38 A C 2.079 179.635 177.584 -0.047 0.000 1.198 38 A CA 1.146 53.143 52.037 -0.067 0.000 0.608 38 A CB -0.870 18.074 19.000 -0.094 0.000 0.839 38 A HN 0.459 nan 8.150 nan 0.000 0.443 39 L N -0.698 120.492 121.223 -0.056 0.000 2.263 39 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 39 L C 2.640 179.513 176.870 0.006 0.000 1.111 39 L CA 1.793 56.616 54.840 -0.028 0.000 0.773 39 L CB -0.733 41.305 42.059 -0.034 0.000 0.906 39 L HN 0.481 nan 8.230 nan 0.000 0.439 40 R N 1.950 122.445 120.500 -0.007 0.000 2.065 40 R HA -0.150 4.190 4.340 -0.000 0.000 0.224 40 R C 2.423 178.735 176.300 0.019 0.000 1.161 40 R CA 1.663 57.764 56.100 0.002 0.000 0.923 40 R CB -0.180 30.109 30.300 -0.018 0.000 0.822 40 R HN 0.373 nan 8.270 nan 0.000 0.437 41 K N -0.069 120.335 120.400 0.007 0.000 2.362 41 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 41 K C 1.724 178.338 176.600 0.022 0.000 1.045 41 K CA 1.459 57.754 56.287 0.014 0.000 0.936 41 K CB -0.017 32.483 32.500 0.001 0.000 0.747 41 K HN 0.217 nan 8.250 nan 0.000 0.467 42 E N 1.164 121.377 120.200 0.022 0.000 2.030 42 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 42 E C 2.086 178.719 176.600 0.055 0.000 0.974 42 E CA 1.345 57.766 56.400 0.035 0.000 0.807 42 E CB -0.482 29.235 29.700 0.029 0.000 0.771 42 E HN 0.301 nan 8.360 nan 0.000 0.451 43 T N 0.091 114.683 114.554 0.064 0.000 2.699 43 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 43 T C 1.088 175.833 174.700 0.075 0.000 1.036 43 T CA 1.294 63.443 62.100 0.081 0.000 1.147 43 T CB -0.267 68.656 68.868 0.093 0.000 0.862 43 T HN 0.139 nan 8.240 nan 0.000 0.446 44 c N 2.504 121.147 118.600 0.073 0.000 2.225 44 c HA 0.563 5.133 4.570 -0.000 0.000 0.437 44 c C 1.120 175.243 174.090 0.055 0.000 1.039 44 c CA -0.584 55.786 56.329 0.068 0.000 1.406 44 c CB -1.694 40.863 42.510 0.079 0.000 1.548 44 c HN 0.749 nan 8.230 nan 0.000 0.515 45 N N 0.505 119.238 118.700 0.055 0.000 1.839 45 N HA 0.047 4.787 4.740 -0.000 0.000 0.232 45 N C -0.031 175.511 175.510 0.053 0.000 1.425 45 N CA 0.179 53.258 53.050 0.049 0.000 0.743 45 N CB 0.383 38.895 38.487 0.041 0.000 1.044 45 N HN 0.465 nan 8.380 nan 0.000 0.519 51 E N 0.959 121.209 120.200 0.084 0.000 1.928 51 E HA -0.224 4.126 4.350 -0.000 0.000 0.215 51 E C 1.208 177.882 176.600 0.124 0.000 0.964 51 E CA 1.701 58.162 56.400 0.102 0.000 0.882 51 E CB -0.444 29.292 29.700 0.060 0.000 0.814 51 E HN 0.523 nan 8.360 nan 0.000 0.565 52 S N -0.361 115.386 115.700 0.078 0.000 2.602 52 S HA 0.060 4.530 4.470 -0.000 0.000 0.240 52 S C 1.476 176.112 174.600 0.060 0.000 0.992 52 S CA 0.434 58.676 58.200 0.070 0.000 0.971 52 S CB -0.064 63.160 63.200 0.040 0.000 0.855 52 S HN 0.366 nan 8.310 nan 0.000 0.481 53 S N 2.328 118.062 115.700 0.055 0.000 2.387 53 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 53 S C 1.006 175.627 174.600 0.035 0.000 1.035 53 S CA 1.394 59.614 58.200 0.035 0.000 1.014 53 S CB -0.775 62.436 63.200 0.018 0.000 0.836 53 S HN 0.669 nan 8.310 nan 0.000 0.466 54 K N 0.458 120.890 120.400 0.053 0.000 3.130 54 K HA -0.184 4.136 4.320 -0.000 0.000 0.282 54 K C -0.705 175.913 176.600 0.029 0.000 1.145 54 K CA 1.300 57.620 56.287 0.056 0.000 0.831 54 K CB -1.758 30.771 32.500 0.050 0.000 1.226 54 K HN 0.702 nan 8.250 nan 0.000 0.478 55 E N -0.088 120.116 120.200 0.007 0.000 2.462 55 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 55 E C 1.220 177.813 176.600 -0.011 0.000 1.311 55 E CA 0.148 56.552 56.400 0.007 0.000 1.629 55 E CB 0.491 30.200 29.700 0.016 0.000 1.510 55 E HN 0.422 nan 8.360 nan 0.000 0.438 56 A N 1.567 124.377 122.820 -0.017 0.000 1.848 56 A HA -0.107 4.213 4.320 -0.000 0.000 0.211 56 A C 1.140 178.727 177.584 0.004 0.000 1.225 56 A CA 0.506 52.524 52.037 -0.032 0.000 0.637 56 A CB -0.129 18.870 19.000 -0.001 0.000 0.867 56 A HN 0.479 nan 8.150 nan 0.000 0.463 57 L N -2.330 118.904 121.223 0.018 0.000 3.386 57 L HA -0.134 4.206 4.340 -0.000 0.000 0.686 57 L C 0.325 177.219 176.870 0.041 0.000 1.220 57 L CA 0.667 55.525 54.840 0.031 0.000 1.165 57 L CB -2.258 39.823 42.059 0.038 0.000 1.730 57 L HN 1.024 nan 8.230 nan 0.000 0.889 58 A N 2.981 125.820 122.820 0.033 0.000 3.792 58 A HA 0.828 5.148 4.320 -0.000 0.000 0.176 58 A C 1.020 178.624 177.584 0.034 0.000 1.354 58 A CA 0.606 52.666 52.037 0.039 0.000 1.480 58 A CB 0.639 19.655 19.000 0.027 0.000 1.585 58 A HN 0.626 nan 8.150 nan 0.000 0.640 59 E N -1.595 118.622 120.200 0.030 0.000 2.624 59 E HA 0.122 4.472 4.350 -0.000 0.000 0.192 59 E C -0.271 176.341 176.600 0.020 0.000 0.961 59 E CA -0.112 56.303 56.400 0.025 0.000 1.632 59 E CB 0.471 30.188 29.700 0.028 0.000 2.082 59 E HN 0.617 nan 8.360 nan 0.000 1.040 60 N N 0.628 119.339 118.700 0.019 0.000 2.741 60 N HA 0.377 5.117 4.740 -0.000 0.000 0.310 60 N C -0.851 174.664 175.510 0.008 0.000 1.295 60 N CA -0.713 52.345 53.050 0.014 0.000 0.893 60 N CB 1.062 39.558 38.487 0.015 0.000 1.247 60 N HN -0.108 nan 8.380 nan 0.000 0.596 61 N N 0.225 118.927 118.700 0.004 0.000 2.357 61 N HA 0.484 5.224 4.740 -0.000 0.000 0.284 61 N C -1.564 173.940 175.510 -0.010 0.000 1.236 61 N CA -0.393 52.654 53.050 -0.004 0.000 0.774 61 N CB 2.147 40.633 38.487 -0.003 0.000 1.534 61 N HN 0.300 nan 8.380 nan 0.000 0.478 62 L N 1.718 122.924 121.223 -0.029 0.000 2.427 62 L HA 0.320 4.660 4.340 -0.000 0.000 0.264 62 L C -0.275 176.552 176.870 -0.071 0.000 0.989 62 L CA -0.799 54.018 54.840 -0.038 0.000 0.865 62 L CB 1.114 43.140 42.059 -0.055 0.000 1.209 62 L HN 0.285 nan 8.230 nan 0.000 0.430 63 N N 5.073 123.749 118.700 -0.039 0.000 2.257 63 N HA -0.023 4.717 4.740 -0.000 0.000 0.289 63 N C -0.636 174.798 175.510 -0.126 0.000 1.348 63 N CA 0.789 53.809 53.050 -0.049 0.000 1.054 63 N CB 0.132 38.610 38.487 -0.014 0.000 1.478 63 N HN 0.469 nan 8.380 nan 0.000 0.486 64 L N 3.256 124.367 121.223 -0.186 0.000 2.282 64 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 64 L C -1.851 174.894 176.870 -0.209 0.000 1.033 64 L CA -1.987 52.639 54.840 -0.358 0.000 0.807 64 L CB 1.252 43.097 42.059 -0.357 0.000 1.209 64 L HN 0.023 nan 8.230 nan 0.000 0.423 65 P HA -0.047 nan 4.420 nan 0.000 0.247 65 P C -0.960 176.583 177.300 0.405 0.000 1.141 65 P CA 0.828 63.941 63.100 0.022 0.000 0.858 65 P CB 0.061 31.641 31.700 -0.200 0.000 0.804 66 K N 2.809 123.390 120.400 0.302 0.000 2.340 66 K HA 0.541 4.861 4.320 -0.000 0.000 0.244 66 K C 0.199 176.909 176.600 0.183 0.000 0.973 66 K CA -1.049 55.400 56.287 0.269 0.000 0.828 66 K CB 1.456 34.053 32.500 0.162 0.000 1.226 66 K HN 0.242 nan 8.250 nan 0.000 0.437 67 M N 0.996 120.671 119.600 0.125 0.000 2.159 67 M HA 0.516 4.996 4.480 -0.000 0.000 0.293 67 M C -0.156 176.314 176.300 0.283 0.000 1.186 67 M CA -0.211 55.199 55.300 0.184 0.000 1.073 67 M CB 1.009 33.703 32.600 0.157 0.000 1.419 67 M HN 0.857 nan 8.290 nan 0.000 0.490 68 A N 0.466 123.433 122.820 0.245 0.000 2.594 68 A HA 0.414 4.734 4.320 -0.000 0.000 0.296 68 A C 0.350 177.672 177.584 -0.437 0.000 1.061 68 A CA -0.586 51.335 52.037 -0.193 0.000 0.689 68 A CB 0.819 19.775 19.000 -0.073 0.000 1.280 68 A HN 0.854 nan 8.150 nan 0.000 0.406 69 E N 1.002 120.778 120.200 -0.707 0.000 2.130 69 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 69 E C 1.543 178.041 176.600 -0.170 0.000 0.998 69 E CA 1.914 58.018 56.400 -0.494 0.000 0.806 69 E CB -0.209 29.271 29.700 -0.366 0.000 0.738 69 E HN 0.722 nan 8.360 nan 0.000 0.459 70 K N 0.627 120.952 120.400 -0.126 0.000 2.362 70 K HA -0.105 4.215 4.320 -0.000 0.000 0.200 70 K C 1.126 177.722 176.600 -0.006 0.000 1.046 70 K CA 1.273 57.530 56.287 -0.049 0.000 0.952 70 K CB 0.188 32.663 32.500 -0.042 0.000 0.753 70 K HN -0.004 nan 8.250 nan 0.000 0.466 71 D N 0.994 121.404 120.400 0.016 0.000 2.234 71 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 71 D C 1.190 177.542 176.300 0.085 0.000 0.962 71 D CA 1.524 55.562 54.000 0.063 0.000 0.855 71 D CB 0.265 41.125 40.800 0.100 0.000 0.951 71 D HN 0.555 nan 8.370 nan 0.000 0.500 72 G N 0.096 108.970 108.800 0.124 0.000 2.131 72 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.223 72 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.223 72 G C 1.165 176.238 174.900 0.288 0.000 0.990 72 G CA 0.303 45.495 45.100 0.154 0.000 0.671 72 G HN 0.397 nan 8.290 nan 0.000 0.521 73 c N -0.269 118.545 118.600 0.357 0.000 2.527 73 c HA 0.477 5.047 4.570 -0.000 0.000 0.280 73 c C 1.912 176.156 174.090 0.256 0.000 1.353 73 c CA 0.286 56.791 56.329 0.294 0.000 1.749 73 c CB -0.971 41.576 42.510 0.062 0.000 2.088 73 c HN 0.426 nan 8.230 nan 0.000 0.508 74 F N 0.952 120.938 119.950 0.059 0.000 2.023 74 F HA 0.101 4.628 4.527 -0.000 0.000 0.234 74 F C 2.075 177.865 175.800 -0.016 0.000 0.954 74 F CA 0.222 58.216 58.000 -0.009 0.000 1.180 74 F CB -0.523 38.471 39.000 -0.010 0.000 1.932 74 F HN -0.073 nan 8.300 nan 0.000 0.556 75 Q N -0.385 119.542 119.800 0.211 0.000 2.178 75 Q HA 0.110 4.450 4.340 -0.000 0.000 0.195 75 Q C 0.561 176.644 176.000 0.139 0.000 0.960 75 Q CA 0.663 56.517 55.803 0.085 0.000 0.843 75 Q CB -0.315 28.439 28.738 0.026 0.000 0.927 75 Q HN 0.432 nan 8.270 nan 0.000 0.487 76 S N 0.617 116.383 115.700 0.111 0.000 3.065 76 S HA 0.396 4.866 4.470 -0.000 0.000 0.311 76 S C 0.622 175.260 174.600 0.063 0.000 1.204 76 S CA 0.515 58.754 58.200 0.064 0.000 1.040 76 S CB -0.082 63.126 63.200 0.013 0.000 1.436 76 S HN 0.549 nan 8.310 nan 0.000 0.532 77 G N 2.069 110.934 108.800 0.108 0.000 2.273 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.162 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.162 77 G C -0.034 174.958 174.900 0.155 0.000 1.006 77 G CA -0.942 44.212 45.100 0.091 0.000 0.704 77 G HN 0.571 nan 8.290 nan 0.000 0.487 78 F N 2.838 122.816 119.950 0.048 0.000 2.604 78 F HA 0.450 4.977 4.527 -0.000 0.000 0.393 78 F C 0.232 176.049 175.800 0.029 0.000 1.043 78 F CA 0.156 58.185 58.000 0.047 0.000 1.227 78 F CB 0.406 39.430 39.000 0.040 0.000 1.016 78 F HN 0.228 nan 8.300 nan 0.000 0.556 79 N N 5.059 123.453 118.700 -0.510 0.000 2.452 79 N HA 0.074 4.814 4.740 -0.000 0.000 0.277 79 N C 0.302 175.531 175.510 -0.468 0.000 1.078 79 N CA -0.367 52.392 53.050 -0.485 0.000 0.947 79 N CB 1.244 39.618 38.487 -0.189 0.000 1.655 79 N HN 0.724 nan 8.380 nan 0.000 0.490 80 E N 1.669 121.602 120.200 -0.445 0.000 2.013 80 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 80 E C 0.469 176.995 176.600 -0.123 0.000 1.018 80 E CA 1.781 58.028 56.400 -0.255 0.000 0.834 80 E CB 0.124 29.721 29.700 -0.171 0.000 0.770 80 E HN 0.590 nan 8.360 nan 0.000 0.459 81 E N -0.034 120.110 120.200 -0.093 0.000 2.023 81 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 81 E C 2.323 178.908 176.600 -0.024 0.000 1.003 81 E CA 2.100 58.474 56.400 -0.043 0.000 0.809 81 E CB -0.680 28.999 29.700 -0.036 0.000 0.755 81 E HN 0.451 nan 8.360 nan 0.000 0.449 82 T N -1.275 113.259 114.554 -0.034 0.000 2.665 82 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 82 T C 2.347 177.059 174.700 0.019 0.000 1.035 82 T CA 1.503 63.600 62.100 -0.006 0.000 1.151 82 T CB -1.167 67.695 68.868 -0.011 0.000 0.862 82 T HN 0.339 nan 8.240 nan 0.000 0.438 83 c N 0.998 119.605 118.600 0.012 0.000 2.473 83 c HA 0.117 4.687 4.570 -0.000 0.000 0.279 83 c C 2.592 176.715 174.090 0.054 0.000 1.250 83 c CA 0.656 57.014 56.329 0.049 0.000 1.713 83 c CB -1.602 40.956 42.510 0.081 0.000 2.066 83 c HN 0.605 nan 8.230 nan 0.000 0.474 84 L N 1.288 122.535 121.223 0.041 0.000 1.978 84 L HA -0.118 4.222 4.340 -0.000 0.000 0.218 84 L C 2.628 179.546 176.870 0.079 0.000 1.075 84 L CA 2.590 57.465 54.840 0.059 0.000 0.767 84 L CB -1.284 40.798 42.059 0.038 0.000 0.890 84 L HN 0.350 nan 8.230 nan 0.000 0.434 85 V N -0.544 119.407 119.914 0.062 0.000 2.469 85 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 85 V C 2.727 178.883 176.094 0.104 0.000 1.064 85 V CA 2.279 64.622 62.300 0.072 0.000 1.066 85 V CB -0.446 31.407 31.823 0.050 0.000 0.667 85 V HN 0.696 nan 8.190 nan 0.000 0.461 86 K N 0.361 120.827 120.400 0.110 0.000 2.103 86 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 86 K C 1.785 178.544 176.600 0.265 0.000 1.052 86 K CA 1.831 58.209 56.287 0.152 0.000 0.945 86 K CB -0.574 31.992 32.500 0.110 0.000 0.722 86 K HN 0.542 nan 8.250 nan 0.000 0.443 87 I N 0.356 121.075 120.570 0.249 0.000 2.091 87 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 87 I C 1.871 178.239 176.117 0.419 0.000 1.061 87 I CA 1.229 62.790 61.300 0.435 0.000 1.317 87 I CB -0.360 37.806 38.000 0.276 0.000 1.031 87 I HN 0.098 nan 8.210 nan 0.000 0.401 88 I N 0.716 121.432 120.570 0.244 0.000 2.069 88 I HA -0.331 3.839 4.170 -0.000 0.000 0.237 88 I C 2.592 178.811 176.117 0.170 0.000 1.053 88 I CA 2.009 63.416 61.300 0.177 0.000 1.311 88 I CB -1.189 36.885 38.000 0.123 0.000 1.030 88 I HN 0.194 nan 8.210 nan 0.000 0.398 89 T N 0.356 115.008 114.554 0.163 0.000 2.680 89 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 89 T C 1.878 176.674 174.700 0.160 0.000 1.033 89 T CA 1.706 63.890 62.100 0.140 0.000 1.152 89 T CB -1.091 67.856 68.868 0.133 0.000 0.859 89 T HN 0.618 nan 8.240 nan 0.000 0.452 90 G N 1.184 110.143 108.800 0.264 0.000 2.454 90 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.214 90 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.214 90 G C 1.479 176.402 174.900 0.040 0.000 1.217 90 G CA 0.376 45.609 45.100 0.223 0.000 0.799 90 G HN 0.460 nan 8.290 nan 0.000 0.538 91 L N 0.290 121.502 121.223 -0.019 0.000 2.089 91 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 91 L C 2.961 179.910 176.870 0.132 0.000 1.079 91 L CA 0.821 55.693 54.840 0.052 0.000 0.758 91 L CB -0.602 41.501 42.059 0.074 0.000 0.891 91 L HN 0.205 nan 8.230 nan 0.000 0.433 92 L N -0.400 120.881 121.223 0.097 0.000 2.012 92 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 92 L C 2.369 179.274 176.870 0.060 0.000 1.073 92 L CA 1.442 56.324 54.840 0.071 0.000 0.748 92 L CB -0.600 41.494 42.059 0.058 0.000 0.891 92 L HN 0.300 nan 8.230 nan 0.000 0.431 93 E N -0.712 119.516 120.200 0.047 0.000 2.472 93 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 93 E C 1.793 178.407 176.600 0.024 0.000 1.046 93 E CA 0.666 57.072 56.400 0.009 0.000 0.871 93 E CB 0.015 29.705 29.700 -0.018 0.000 0.806 93 E HN 0.381 nan 8.360 nan 0.000 0.533 94 F N 1.309 121.265 119.950 0.010 0.000 2.387 94 F HA -0.014 4.513 4.527 -0.000 0.000 0.294 94 F C 2.139 177.908 175.800 -0.052 0.000 1.093 94 F CA 0.453 58.451 58.000 -0.004 0.000 1.420 94 F CB 0.240 39.115 39.000 -0.208 0.000 1.086 94 F HN -0.123 nan 8.300 nan 0.000 0.531 95 E N 0.220 120.488 120.200 0.112 0.000 2.082 95 E HA -0.318 4.032 4.350 -0.000 0.000 0.215 95 E C 2.495 179.093 176.600 -0.002 0.000 1.048 95 E CA 1.863 58.278 56.400 0.026 0.000 0.869 95 E CB -1.412 28.294 29.700 0.009 0.000 0.773 95 E HN 0.319 nan 8.360 nan 0.000 0.466 96 V N 0.750 120.618 119.914 -0.076 0.000 2.222 96 V HA -0.352 3.768 4.120 -0.000 0.000 0.252 96 V C 2.199 178.215 176.094 -0.130 0.000 1.060 96 V CA 2.513 64.711 62.300 -0.170 0.000 1.027 96 V CB -0.755 30.847 31.823 -0.369 0.000 0.644 96 V HN 0.275 nan 8.190 nan 0.000 0.448 97 Y N 0.240 120.531 120.300 -0.015 0.000 2.139 97 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 97 Y C 2.405 178.346 175.900 0.068 0.000 1.179 97 Y CA 2.271 60.356 58.100 -0.024 0.000 1.161 97 Y CB -0.744 37.669 38.460 -0.078 0.000 0.970 97 Y HN 0.250 nan 8.280 nan 0.000 0.511 98 L N -0.360 120.949 121.223 0.143 0.000 2.027 98 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 98 L C 2.526 179.469 176.870 0.122 0.000 1.074 98 L CA 1.788 56.660 54.840 0.053 0.000 0.745 98 L CB -0.586 41.412 42.059 -0.100 0.000 0.898 98 L HN 0.254 nan 8.230 nan 0.000 0.433 99 E N -0.307 119.947 120.200 0.089 0.000 2.160 99 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 99 E C 2.171 178.836 176.600 0.109 0.000 0.991 99 E CA 1.334 57.782 56.400 0.080 0.000 0.810 99 E CB -0.153 29.567 29.700 0.032 0.000 0.742 99 E HN 0.476 nan 8.360 nan 0.000 0.466 100 Y N 1.216 121.517 120.300 0.003 0.000 2.145 100 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 100 Y C 1.868 177.789 175.900 0.036 0.000 1.145 100 Y CA 1.757 59.859 58.100 0.004 0.000 1.148 100 Y CB -0.373 38.093 38.460 0.010 0.000 0.981 100 Y HN 0.015 nan 8.280 nan 0.000 0.507 101 L N 0.238 121.670 121.223 0.349 0.000 2.079 101 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 101 L C 2.599 179.576 176.870 0.179 0.000 1.081 101 L CA 1.279 56.296 54.840 0.295 0.000 0.752 101 L CB -0.829 41.455 42.059 0.376 0.000 0.896 101 L HN 0.278 nan 8.230 nan 0.000 0.433 102 Q N 0.487 120.408 119.800 0.202 0.000 2.207 102 Q HA -0.249 4.091 4.340 -0.000 0.000 0.215 102 Q C 0.866 176.507 176.000 -0.599 0.000 1.006 102 Q CA 1.719 57.565 55.803 0.072 0.000 0.903 102 Q CB -0.784 27.996 28.738 0.070 0.000 0.947 102 Q HN 0.578 nan 8.270 nan 0.000 0.414 103 N N 0.384 118.813 118.700 -0.452 0.000 3.052 103 N HA 0.116 4.856 4.740 -0.000 0.000 0.302 103 N C -0.447 174.771 175.510 -0.487 0.000 1.332 103 N CA 0.059 52.824 53.050 -0.476 0.000 1.129 103 N CB 0.392 38.683 38.487 -0.327 0.000 1.436 103 N HN 0.072 nan 8.380 nan 0.000 0.536 104 R N 2.066 122.147 120.500 -0.699 0.000 3.118 104 R HA 0.162 4.502 4.340 -0.000 0.000 0.215 104 R C -1.911 174.245 176.300 -0.240 0.000 1.651 104 R CA -0.466 55.420 56.100 -0.357 0.000 1.020 104 R CB -0.329 29.891 30.300 -0.134 0.000 1.526 104 R HN 0.153 nan 8.270 nan 0.000 0.485 105 F N -0.681 119.264 119.950 -0.008 0.000 2.793 105 F HA 0.237 4.764 4.527 -0.000 0.000 0.327 105 F C -0.757 175.044 175.800 0.001 0.000 1.116 105 F CA -1.002 57.000 58.000 0.003 0.000 0.908 105 F CB 0.212 39.218 39.000 0.009 0.000 1.379 105 F HN 0.258 nan 8.300 nan 0.000 0.474 106 E N 0.394 120.770 120.200 0.295 0.000 3.952 106 E HA 0.046 4.396 4.350 -0.000 0.000 0.223 106 E C 1.152 177.836 176.600 0.139 0.000 1.295 106 E CA 0.457 56.972 56.400 0.191 0.000 1.670 106 E CB 0.356 30.110 29.700 0.090 0.000 1.588 106 E HN 0.543 nan 8.360 nan 0.000 0.664 107 S N 0.477 116.235 115.700 0.096 0.000 2.493 107 S HA -0.085 4.385 4.470 -0.000 0.000 0.243 107 S C 1.395 176.021 174.600 0.043 0.000 0.991 107 S CA 1.430 59.666 58.200 0.059 0.000 0.957 107 S CB -0.065 63.163 63.200 0.046 0.000 0.756 107 S HN 0.141 nan 8.310 nan 0.000 0.521 108 S N -0.073 115.658 115.700 0.051 0.000 3.031 108 S HA 0.191 4.661 4.470 -0.000 0.000 0.253 108 S C 1.037 175.573 174.600 -0.106 0.000 0.996 108 S CA -0.007 58.180 58.200 -0.022 0.000 1.098 108 S CB -0.068 63.109 63.200 -0.038 0.000 1.042 108 S HN 0.731 nan 8.310 nan 0.000 0.593 109 E N 0.866 121.078 120.200 0.019 0.000 2.106 109 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 109 E C 1.105 177.650 176.600 -0.092 0.000 0.984 109 E CA 1.115 57.523 56.400 0.013 0.000 0.806 109 E CB -0.452 29.471 29.700 0.370 0.000 0.750 109 E HN 0.607 nan 8.360 nan 0.000 0.458 110 E N 0.214 120.398 120.200 -0.026 0.000 2.463 110 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 110 E C 1.637 178.206 176.600 -0.051 0.000 1.045 110 E CA 0.586 56.976 56.400 -0.016 0.000 0.872 110 E CB 0.124 29.828 29.700 0.005 0.000 0.797 110 E HN 0.358 nan 8.360 nan 0.000 0.538 111 Q N -1.197 118.527 119.800 -0.127 0.000 2.369 111 Q HA 0.198 4.538 4.340 -0.000 0.000 0.254 111 Q C 1.889 177.754 176.000 -0.225 0.000 0.858 111 Q CA 0.611 56.331 55.803 -0.138 0.000 0.961 111 Q CB 0.368 29.023 28.738 -0.138 0.000 1.119 111 Q HN 0.195 nan 8.270 nan 0.000 0.538 112 A N 1.232 123.776 122.820 -0.460 0.000 2.014 112 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 112 A C 2.028 179.328 177.584 -0.473 0.000 1.163 112 A CA 0.906 52.494 52.037 -0.749 0.000 0.652 112 A CB -0.164 17.600 19.000 -2.061 0.000 0.808 112 A HN 0.144 nan 8.150 nan 0.000 0.449 113 R N -0.833 119.503 120.500 -0.273 0.000 2.210 113 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 113 R C 2.256 178.557 176.300 0.002 0.000 1.010 113 R CA 0.733 56.810 56.100 -0.038 0.000 1.008 113 R CB -0.248 30.080 30.300 0.047 0.000 0.923 113 R HN 0.451 nan 8.270 nan 0.000 0.469 114 A N 0.913 123.735 122.820 0.003 0.000 2.070 114 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 114 A C 2.149 179.815 177.584 0.135 0.000 1.159 114 A CA 1.108 53.209 52.037 0.107 0.000 0.656 114 A CB -0.283 18.826 19.000 0.181 0.000 0.800 114 A HN 0.066 nan 8.150 nan 0.000 0.453 115 V N -0.421 119.530 119.914 0.063 0.000 2.231 115 V HA -0.286 3.834 4.120 -0.000 0.000 0.240 115 V C 2.633 178.768 176.094 0.068 0.000 1.039 115 V CA 2.107 64.458 62.300 0.086 0.000 0.998 115 V CB -0.915 30.931 31.823 0.038 0.000 0.639 115 V HN 0.760 nan 8.190 nan 0.000 0.451 116 Q N -0.791 119.026 119.800 0.029 0.000 2.029 116 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 116 Q C 2.358 178.377 176.000 0.033 0.000 0.999 116 Q CA 2.410 58.224 55.803 0.020 0.000 0.857 116 Q CB -0.161 28.598 28.738 0.035 0.000 0.926 116 Q HN 0.433 nan 8.270 nan 0.000 0.415 117 M N 0.119 119.742 119.600 0.038 0.000 2.180 117 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 117 M C 2.387 178.705 176.300 0.031 0.000 1.071 117 M CA 1.833 57.150 55.300 0.028 0.000 1.096 117 M CB -1.519 31.096 32.600 0.025 0.000 1.276 117 M HN 0.173 nan 8.290 nan 0.000 0.426 118 S N 0.304 116.033 115.700 0.048 0.000 2.380 118 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 118 S C 1.967 176.616 174.600 0.083 0.000 1.043 118 S CA 2.053 60.284 58.200 0.051 0.000 1.038 118 S CB -0.636 62.617 63.200 0.089 0.000 0.872 118 S HN 0.545 nan 8.310 nan 0.000 0.456 119 T N 2.336 116.950 114.554 0.100 0.000 2.607 119 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 119 T C 1.732 176.477 174.700 0.075 0.000 1.049 119 T CA 1.483 63.651 62.100 0.113 0.000 1.162 119 T CB -0.382 68.541 68.868 0.091 0.000 0.863 119 T HN 0.465 nan 8.240 nan 0.000 0.424 120 K N 0.550 120.974 120.400 0.040 0.000 2.218 120 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 120 K C 2.215 178.809 176.600 -0.010 0.000 1.046 120 K CA 0.954 57.249 56.287 0.014 0.000 0.933 120 K CB -0.355 32.145 32.500 -0.001 0.000 0.728 120 K HN 0.234 nan 8.250 nan 0.000 0.454 121 V N 1.062 120.975 119.914 -0.001 0.000 2.346 121 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 121 V C 2.067 178.175 176.094 0.023 0.000 1.037 121 V CA 1.044 63.313 62.300 -0.052 0.000 1.029 121 V CB -0.387 31.437 31.823 0.002 0.000 0.663 121 V HN 0.214 nan 8.190 nan 0.000 0.454 122 L N 0.229 121.549 121.223 0.162 0.000 2.081 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 122 L C 2.158 179.144 176.870 0.193 0.000 1.080 122 L CA 1.889 56.886 54.840 0.261 0.000 0.754 122 L CB -0.511 41.657 42.059 0.182 0.000 0.893 122 L HN 0.229 nan 8.230 nan 0.000 0.433 123 I N -1.068 119.562 120.570 0.100 0.000 2.099 123 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 123 I C 2.533 178.667 176.117 0.027 0.000 1.066 123 I CA 1.187 62.529 61.300 0.070 0.000 1.324 123 I CB -0.590 37.435 38.000 0.043 0.000 1.037 123 I HN 0.344 nan 8.210 nan 0.000 0.401 124 Q N 0.342 120.097 119.800 -0.076 0.000 2.133 124 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 124 Q C 2.221 178.137 176.000 -0.142 0.000 0.991 124 Q CA 2.056 57.754 55.803 -0.175 0.000 0.867 124 Q CB -0.608 27.916 28.738 -0.357 0.000 0.911 124 Q HN 0.450 nan 8.270 nan 0.000 0.417 125 F N 0.397 120.358 119.950 0.018 0.000 2.084 125 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 125 F C 2.247 178.063 175.800 0.026 0.000 1.111 125 F CA 0.667 58.678 58.000 0.018 0.000 1.224 125 F CB -0.702 38.306 39.000 0.014 0.000 0.991 125 F HN -0.012 nan 8.300 nan 0.000 0.471 126 L N -0.081 121.284 121.223 0.237 0.000 2.700 126 L HA -0.125 4.215 4.340 -0.000 0.000 0.240 126 L C 1.885 178.821 176.870 0.111 0.000 1.162 126 L CA 0.728 55.661 54.840 0.156 0.000 0.874 126 L CB -0.524 41.625 42.059 0.150 0.000 1.001 126 L HN 0.351 nan 8.230 nan 0.000 0.447 127 Q N -0.338 119.517 119.800 0.091 0.000 2.369 127 Q HA 0.034 4.374 4.340 -0.000 0.000 0.254 127 Q C 1.540 177.569 176.000 0.048 0.000 0.858 127 Q CA 0.046 55.883 55.803 0.056 0.000 0.961 127 Q CB 0.583 29.338 28.738 0.029 0.000 1.119 127 Q HN 0.314 nan 8.270 nan 0.000 0.538 128 K N 0.129 120.565 120.400 0.060 0.000 2.404 128 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 128 K C 1.275 177.915 176.600 0.067 0.000 1.023 128 K CA 0.260 56.580 56.287 0.056 0.000 1.094 128 K CB 0.420 32.956 32.500 0.059 0.000 0.841 128 K HN -0.040 nan 8.250 nan 0.000 0.523 129 K N 0.009 120.455 120.400 0.076 0.000 2.380 129 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 129 K C 1.005 177.635 176.600 0.049 0.000 1.070 129 K CA 0.209 56.535 56.287 0.065 0.000 1.040 129 K CB 0.675 33.221 32.500 0.076 0.000 0.903 129 K HN 0.030 nan 8.250 nan 0.000 0.549 130 A N 0.772 123.622 122.820 0.049 0.000 2.469 130 A HA 0.211 4.531 4.320 -0.000 0.000 0.245 130 A C 0.175 177.778 177.584 0.032 0.000 1.221 130 A CA -0.291 51.770 52.037 0.040 0.000 0.946 130 A CB 0.157 19.186 19.000 0.049 0.000 1.049 130 A HN 0.092 nan 8.150 nan 0.000 0.529 131 K N 1.659 122.077 120.400 0.030 0.000 3.245 131 K HA 0.105 4.425 4.320 -0.000 0.000 0.285 131 K C -0.109 176.502 176.600 0.018 0.000 1.156 131 K CA -0.086 56.215 56.287 0.023 0.000 1.162 131 K CB -0.198 32.314 32.500 0.021 0.000 1.365 131 K HN 0.379 nan 8.250 nan 0.000 0.316 132 N N -0.207 118.503 118.700 0.017 0.000 2.129 132 N HA 0.068 4.808 4.740 -0.000 0.000 0.222 132 N C 1.125 176.641 175.510 0.010 0.000 1.303 132 N CA 0.140 53.197 53.050 0.012 0.000 0.897 132 N CB 0.559 39.053 38.487 0.011 0.000 1.093 132 N HN 0.144 nan 8.380 nan 0.000 0.501 133 L N 0.408 121.639 121.223 0.013 0.000 2.187 133 L HA 0.185 4.525 4.340 -0.000 0.000 0.197 133 L C 0.636 177.514 176.870 0.012 0.000 1.090 133 L CA 1.085 55.932 54.840 0.011 0.000 0.781 133 L CB -0.346 41.722 42.059 0.014 0.000 0.956 133 L HN 0.060 nan 8.230 nan 0.000 0.463 134 D N -1.801 118.609 120.400 0.016 0.000 4.243 134 D HA 0.515 5.155 4.640 -0.000 0.000 0.333 134 D C -0.288 176.022 176.300 0.017 0.000 1.611 134 D CA -0.047 53.962 54.000 0.015 0.000 0.979 134 D CB 0.722 41.531 40.800 0.015 0.000 1.457 134 D HN 0.043 nan 8.370 nan 0.000 0.646 135 A N -0.725 122.105 122.820 0.017 0.000 3.888 135 A HA 0.646 4.966 4.320 -0.000 0.000 0.158 135 A C -0.335 177.262 177.584 0.022 0.000 1.485 135 A CA -0.479 51.568 52.037 0.017 0.000 1.261 135 A CB -0.036 18.971 19.000 0.013 0.000 1.670 135 A HN 0.467 nan 8.150 nan 0.000 0.661 136 I N 1.072 121.654 120.570 0.020 0.000 2.396 136 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 136 I C -0.050 176.082 176.117 0.025 0.000 0.999 136 I CA 0.362 61.676 61.300 0.024 0.000 1.310 136 I CB 0.877 38.888 38.000 0.018 0.000 1.404 136 I HN 0.458 nan 8.210 nan 0.000 0.496 137 T N 2.727 117.301 114.554 0.033 0.000 3.242 137 T HA 0.024 4.374 4.350 -0.000 0.000 0.253 137 T C 0.744 175.463 174.700 0.032 0.000 0.946 137 T CA -0.201 61.919 62.100 0.033 0.000 0.944 137 T CB -0.463 68.431 68.868 0.043 0.000 1.122 137 T HN 0.665 nan 8.240 nan 0.000 0.546 138 T N 4.370 118.938 114.554 0.025 0.000 2.765 138 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 138 T C -2.023 172.685 174.700 0.014 0.000 0.946 138 T CA -1.226 60.885 62.100 0.019 0.000 1.185 138 T CB -0.125 68.750 68.868 0.012 0.000 0.887 138 T HN 0.087 nan 8.240 nan 0.000 0.532 139 P HA 0.064 nan 4.420 nan 0.000 0.271 139 P C -0.388 176.912 177.300 -0.000 0.000 1.233 139 P CA -0.243 62.861 63.100 0.007 0.000 0.795 139 P CB 0.306 32.011 31.700 0.007 0.000 0.936 140 D N 1.418 121.816 120.400 -0.003 0.000 2.520 140 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 140 D C -1.420 174.872 176.300 -0.014 0.000 1.160 140 D CA -0.777 53.219 54.000 -0.007 0.000 0.877 140 D CB 0.211 41.007 40.800 -0.007 0.000 1.150 140 D HN 0.131 nan 8.370 nan 0.000 0.494 141 P HA -0.140 nan 4.420 nan 0.000 0.221 141 P C 1.085 178.371 177.300 -0.022 0.000 1.145 141 P CA 1.293 64.382 63.100 -0.018 0.000 0.795 141 P CB 0.005 31.697 31.700 -0.013 0.000 0.775 142 T N -6.102 108.441 114.554 -0.019 0.000 3.014 142 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 142 T C 1.672 176.358 174.700 -0.024 0.000 1.078 142 T CA 1.183 63.272 62.100 -0.020 0.000 1.135 142 T CB -1.237 67.622 68.868 -0.014 0.000 0.895 142 T HN -0.025 nan 8.240 nan 0.000 0.480 143 T N 2.558 117.096 114.554 -0.026 0.000 2.942 143 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 143 T C 1.371 176.042 174.700 -0.049 0.000 1.062 143 T CA 0.871 62.953 62.100 -0.031 0.000 1.139 143 T CB -0.418 68.435 68.868 -0.025 0.000 0.883 143 T HN 0.427 nan 8.240 nan 0.000 0.468 144 N N 1.104 119.769 118.700 -0.058 0.000 2.485 144 N HA 0.284 5.024 4.740 -0.000 0.000 0.199 144 N C 1.152 176.612 175.510 -0.083 0.000 1.236 144 N CA 0.249 53.243 53.050 -0.092 0.000 0.852 144 N CB 0.022 38.454 38.487 -0.091 0.000 1.018 144 N HN 0.396 nan 8.380 nan 0.000 0.457 145 A N -0.979 121.807 122.820 -0.057 0.000 1.999 145 A HA 0.199 4.519 4.320 -0.000 0.000 0.200 145 A C 1.941 179.503 177.584 -0.036 0.000 1.363 145 A CA 0.146 52.157 52.037 -0.043 0.000 0.844 145 A CB -0.070 18.911 19.000 -0.031 0.000 0.954 145 A HN 0.178 nan 8.150 nan 0.000 0.481 146 S N 0.134 115.814 115.700 -0.033 0.000 2.489 146 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 146 S C 1.690 176.275 174.600 -0.025 0.000 0.995 146 S CA 0.941 59.127 58.200 -0.023 0.000 0.934 146 S CB -0.122 63.067 63.200 -0.018 0.000 0.771 146 S HN 0.416 nan 8.310 nan 0.000 0.522 147 L N 1.954 123.149 121.223 -0.047 0.000 2.023 147 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 147 L C 1.991 178.835 176.870 -0.043 0.000 1.073 147 L CA 1.459 56.263 54.840 -0.061 0.000 0.745 147 L CB -0.729 41.256 42.059 -0.122 0.000 0.900 147 L HN 0.300 nan 8.230 nan 0.000 0.435 148 L N -0.651 120.545 121.223 -0.046 0.000 1.990 148 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 148 L C 2.509 179.415 176.870 0.061 0.000 1.072 148 L CA 2.443 57.303 54.840 0.032 0.000 0.755 148 L CB -0.753 41.318 42.059 0.020 0.000 0.889 148 L HN 0.629 nan 8.230 nan 0.000 0.432 149 T N -2.833 111.733 114.554 0.020 0.000 2.822 149 T HA -0.319 4.031 4.350 -0.000 0.000 0.270 149 T C 1.783 176.502 174.700 0.031 0.000 1.064 149 T CA 1.865 63.976 62.100 0.017 0.000 1.131 149 T CB -0.386 68.483 68.868 0.002 0.000 0.858 149 T HN 0.420 nan 8.240 nan 0.000 0.483 150 K N 0.682 121.101 120.400 0.032 0.000 2.137 150 K HA 0.235 4.555 4.320 -0.000 0.000 0.202 150 K C 2.125 178.764 176.600 0.064 0.000 1.052 150 K CA 0.343 56.651 56.287 0.035 0.000 0.961 150 K CB -0.200 32.311 32.500 0.020 0.000 0.741 150 K HN 0.356 nan 8.250 nan 0.000 0.452 151 L N 0.963 122.243 121.223 0.096 0.000 2.549 151 L HA -0.071 4.269 4.340 -0.000 0.000 0.229 151 L C 2.326 179.353 176.870 0.262 0.000 1.158 151 L CA 0.735 55.675 54.840 0.166 0.000 0.842 151 L CB -0.112 42.045 42.059 0.164 0.000 0.952 151 L HN 0.367 nan 8.230 nan 0.000 0.452 152 Q N -0.011 119.884 119.800 0.158 0.000 2.384 152 Q HA 0.101 4.441 4.340 -0.000 0.000 0.207 152 Q C 1.448 177.483 176.000 0.058 0.000 0.904 152 Q CA 0.354 56.211 55.803 0.091 0.000 0.933 152 Q CB 0.441 29.194 28.738 0.025 0.000 1.077 152 Q HN 0.413 nan 8.270 nan 0.000 0.522 153 A N 0.880 123.735 122.820 0.059 0.000 2.579 153 A HA 0.196 4.516 4.320 -0.000 0.000 0.273 153 A C -0.087 177.528 177.584 0.052 0.000 1.363 153 A CA -0.262 51.801 52.037 0.043 0.000 0.953 153 A CB -0.011 19.009 19.000 0.034 0.000 1.034 153 A HN 0.353 nan 8.150 nan 0.000 0.536 154 Q N -0.062 119.778 119.800 0.067 0.000 2.286 154 Q HA 0.379 4.719 4.340 -0.000 0.000 0.250 154 Q C -0.685 175.360 176.000 0.075 0.000 1.021 154 Q CA -1.066 54.781 55.803 0.073 0.000 0.930 154 Q CB 0.819 29.609 28.738 0.087 0.000 1.266 154 Q HN 0.637 nan 8.270 nan 0.000 0.491 155 N N -0.294 118.460 118.700 0.090 0.000 2.487 155 N HA 0.044 4.784 4.740 -0.000 0.000 0.292 155 N C 0.421 176.009 175.510 0.129 0.000 1.108 155 N CA -0.459 52.653 53.050 0.103 0.000 0.956 155 N CB 0.901 39.457 38.487 0.115 0.000 1.176 155 N HN 0.371 nan 8.380 nan 0.000 0.484 156 Q N 0.474 120.350 119.800 0.126 0.000 2.182 156 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 156 Q C 1.127 177.239 176.000 0.188 0.000 1.000 156 Q CA 1.883 57.769 55.803 0.138 0.000 0.889 156 Q CB -0.441 28.378 28.738 0.136 0.000 0.932 156 Q HN 0.853 nan 8.270 nan 0.000 0.415 157 W N 0.884 122.203 121.300 0.032 0.000 2.338 157 W HA -0.199 4.461 4.660 -0.000 0.000 0.325 157 W C 1.983 178.524 176.519 0.036 0.000 1.206 157 W CA 1.120 58.482 57.345 0.028 0.000 1.257 157 W CB -0.509 28.962 29.460 0.018 0.000 1.184 157 W HN 0.135 nan 8.180 nan 0.000 0.456 158 L N 0.758 122.044 121.223 0.104 0.000 2.189 158 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 158 L C 2.831 179.679 176.870 -0.037 0.000 1.097 158 L CA 1.186 56.015 54.840 -0.019 0.000 0.764 158 L CB -0.987 41.123 42.059 0.086 0.000 0.900 158 L HN 0.197 nan 8.230 nan 0.000 0.436 159 Q N 0.099 119.915 119.800 0.028 0.000 2.020 159 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 159 Q C 1.872 177.896 176.000 0.039 0.000 0.982 159 Q CA 1.672 57.518 55.803 0.072 0.000 0.838 159 Q CB -0.184 28.612 28.738 0.097 0.000 0.899 159 Q HN 0.552 nan 8.270 nan 0.000 0.423 160 D N -0.025 120.348 120.400 -0.045 0.000 2.092 160 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 160 D C 2.060 178.297 176.300 -0.104 0.000 0.994 160 D CA 1.151 55.106 54.000 -0.075 0.000 0.828 160 D CB -0.180 40.521 40.800 -0.165 0.000 0.963 160 D HN 0.270 nan 8.370 nan 0.000 0.450 161 M N 0.631 120.064 119.600 -0.278 0.000 2.106 161 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 161 M C 2.343 178.626 176.300 -0.027 0.000 1.068 161 M CA 1.385 56.552 55.300 -0.222 0.000 1.100 161 M CB -0.652 31.745 32.600 -0.339 0.000 1.351 161 M HN -0.005 nan 8.290 nan 0.000 0.404 162 T N 0.027 114.561 114.554 -0.034 0.000 2.652 162 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 162 T C 1.712 176.423 174.700 0.019 0.000 1.039 162 T CA 2.065 64.155 62.100 -0.018 0.000 1.153 162 T CB -0.562 68.297 68.868 -0.016 0.000 0.863 162 T HN 0.431 nan 8.240 nan 0.000 0.428 163 T N 0.926 115.543 114.554 0.104 0.000 2.929 163 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 163 T C 1.714 176.491 174.700 0.129 0.000 1.085 163 T CA 1.058 63.265 62.100 0.179 0.000 1.125 163 T CB -0.294 68.701 68.868 0.211 0.000 0.874 163 T HN 0.532 nan 8.240 nan 0.000 0.494 164 H N 1.055 120.125 119.070 -0.001 0.000 2.370 164 H HA 0.169 4.725 4.556 -0.000 0.000 0.304 164 H C 2.124 177.450 175.328 -0.003 0.000 1.055 164 H CA 0.776 56.818 56.048 -0.010 0.000 1.373 164 H CB -0.379 29.348 29.762 -0.060 0.000 1.423 164 H HN 0.297 nan 8.280 nan 0.000 0.533 165 L N 0.585 121.887 121.223 0.131 0.000 2.042 165 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 165 L C 2.921 179.771 176.870 -0.033 0.000 1.076 165 L CA 1.180 56.052 54.840 0.053 0.000 0.749 165 L CB -0.518 41.570 42.059 0.049 0.000 0.893 165 L HN 0.238 nan 8.230 nan 0.000 0.432 166 I N -0.107 120.443 120.570 -0.033 0.000 2.118 166 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 166 I C 2.559 178.735 176.117 0.098 0.000 1.070 166 I CA 1.582 62.888 61.300 0.010 0.000 1.327 166 I CB -0.326 37.686 38.000 0.020 0.000 1.034 166 I HN 0.233 nan 8.210 nan 0.000 0.405 167 L N 0.099 121.336 121.223 0.024 0.000 1.990 167 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 167 L C 2.837 179.704 176.870 -0.005 0.000 1.072 167 L CA 1.659 56.511 54.840 0.021 0.000 0.755 167 L CB -0.731 41.286 42.059 -0.069 0.000 0.889 167 L HN 0.273 nan 8.230 nan 0.000 0.432 168 R N -0.019 120.401 120.500 -0.133 0.000 2.070 168 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 168 R C 2.426 178.747 176.300 0.033 0.000 1.138 168 R CA 2.011 58.056 56.100 -0.091 0.000 0.936 168 R CB -0.233 29.982 30.300 -0.141 0.000 0.839 168 R HN 0.240 nan 8.270 nan 0.000 0.429 169 S N 0.326 116.079 115.700 0.090 0.000 2.402 169 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 169 S C 1.394 176.236 174.600 0.404 0.000 1.030 169 S CA 1.368 59.692 58.200 0.208 0.000 1.003 169 S CB -0.361 62.933 63.200 0.157 0.000 0.813 169 S HN 0.371 nan 8.310 nan 0.000 0.477 170 F N 2.141 122.162 119.950 0.119 0.000 2.219 170 F HA 0.175 4.702 4.527 -0.000 0.000 0.294 170 F C 2.136 177.842 175.800 -0.156 0.000 1.086 170 F CA 0.979 58.844 58.000 -0.225 0.000 1.330 170 F CB -0.482 38.270 39.000 -0.413 0.000 1.047 170 F HN -0.017 nan 8.300 nan 0.000 0.495 171 K N 0.392 120.694 120.400 -0.162 0.000 2.032 171 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 171 K C 1.951 178.445 176.600 -0.176 0.000 1.048 171 K CA 1.770 57.913 56.287 -0.239 0.000 0.927 171 K CB -0.221 32.209 32.500 -0.118 0.000 0.712 171 K HN 0.206 nan 8.250 nan 0.000 0.441 172 E N 0.490 120.659 120.200 -0.052 0.000 2.012 172 E HA -0.263 4.087 4.350 -0.000 0.000 0.211 172 E C 1.803 178.402 176.600 -0.001 0.000 1.029 172 E CA 1.658 58.053 56.400 -0.009 0.000 0.867 172 E CB -0.856 28.886 29.700 0.070 0.000 0.790 172 E HN 0.375 nan 8.360 nan 0.000 0.482 173 F N 1.447 121.362 119.950 -0.058 0.000 2.063 173 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 173 F C 2.463 178.159 175.800 -0.174 0.000 1.099 173 F CA 1.663 59.641 58.000 -0.036 0.000 1.220 173 F CB -0.318 38.770 39.000 0.146 0.000 0.972 173 F HN -0.020 nan 8.300 nan 0.000 0.487 174 L N -0.202 121.026 121.223 0.008 0.000 1.955 174 L HA -0.321 4.019 4.340 -0.000 0.000 0.213 174 L C 2.611 179.401 176.870 -0.132 0.000 1.072 174 L CA 1.960 56.712 54.840 -0.148 0.000 0.755 174 L CB -1.035 40.723 42.059 -0.502 0.000 0.888 174 L HN 0.287 nan 8.230 nan 0.000 0.432 175 Q N -0.510 119.191 119.800 -0.164 0.000 2.029 175 Q HA -0.252 4.088 4.340 -0.000 0.000 0.209 175 Q C 2.325 178.227 176.000 -0.164 0.000 0.999 175 Q CA 2.240 57.955 55.803 -0.147 0.000 0.857 175 Q CB -0.336 28.321 28.738 -0.136 0.000 0.926 175 Q HN 0.455 nan 8.270 nan 0.000 0.415 176 S N 0.691 116.265 115.700 -0.210 0.000 2.365 176 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 176 S C 2.178 176.616 174.600 -0.270 0.000 1.039 176 S CA 1.393 59.410 58.200 -0.306 0.000 1.033 176 S CB -0.326 62.615 63.200 -0.432 0.000 0.887 176 S HN 0.290 nan 8.310 nan 0.000 0.447 177 S N 1.603 117.165 115.700 -0.230 0.000 2.359 177 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 177 S C 1.841 176.391 174.600 -0.084 0.000 1.038 177 S CA 1.422 59.537 58.200 -0.143 0.000 1.051 177 S CB -0.661 62.524 63.200 -0.024 0.000 0.944 177 S HN 0.370 nan 8.310 nan 0.000 0.433 178 L N 2.307 123.482 121.223 -0.079 0.000 1.990 178 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 178 L C 2.290 179.111 176.870 -0.081 0.000 1.072 178 L CA 1.794 56.595 54.840 -0.065 0.000 0.755 178 L CB -0.676 41.340 42.059 -0.071 0.000 0.889 178 L HN 0.168 nan 8.230 nan 0.000 0.432 179 R N -0.492 119.936 120.500 -0.119 0.000 2.133 179 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 179 R C 2.131 178.346 176.300 -0.141 0.000 1.137 179 R CA 1.848 57.864 56.100 -0.140 0.000 0.947 179 R CB -0.944 29.245 30.300 -0.185 0.000 0.865 179 R HN 0.606 nan 8.270 nan 0.000 0.437 180 A N 1.122 123.863 122.820 -0.132 0.000 1.855 180 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 180 A C 2.201 179.813 177.584 0.047 0.000 1.195 180 A CA 0.700 52.697 52.037 -0.067 0.000 0.610 180 A CB -0.670 18.348 19.000 0.030 0.000 0.837 180 A HN 0.303 nan 8.150 nan 0.000 0.444 181 L N -0.312 120.932 121.223 0.036 0.000 2.211 181 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 181 L C 2.693 179.585 176.870 0.037 0.000 1.092 181 L CA 2.025 56.895 54.840 0.051 0.000 0.767 181 L CB -0.249 41.826 42.059 0.026 0.000 0.894 181 L HN 0.530 nan 8.230 nan 0.000 0.437 182 R N -0.456 120.045 120.500 0.001 0.000 2.081 182 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 182 R C 1.121 177.428 176.300 0.012 0.000 1.131 182 R CA 1.072 57.166 56.100 -0.011 0.000 0.960 182 R CB -0.075 30.199 30.300 -0.043 0.000 0.856 182 R HN 0.408 nan 8.270 nan 0.000 0.436 183 Q N 0.793 120.608 119.800 0.025 0.000 2.516 183 Q HA 0.070 4.410 4.340 -0.000 0.000 0.245 183 Q C -0.248 175.857 176.000 0.174 0.000 0.958 183 Q CA 0.685 56.533 55.803 0.075 0.000 0.959 183 Q CB -0.040 28.698 28.738 0.000 0.000 1.403 183 Q HN 0.401 nan 8.270 nan 0.000 0.405 184 M N 0.000 119.661 119.600 0.102 0.000 2.572 184 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 184 M CA 0.000 55.351 55.300 0.085 0.000 0.988 184 M CB 0.000 32.647 32.600 0.078 0.000 1.302 184 M HN 0.000 nan 8.290 nan 0.000 0.411