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 2w53_1_B DATA FIRST_RESID 13 DATA SEQUENCE REGILDAAXX XXXXXXXXXX XXEMIGARAG YTXXXXXXXX XXXSEVLAAI DATA SEQUENCE VERVHLPFMQ ELERTSTDQR DTPVHDLRAV MIHSFIELSE DERLRKTMEI DATA SEQUENCE MLRSXXXXXX RVLTEMQQAG FRDALDRMER ALRRARDLGQ LREGADPKIA DATA SEQUENCE ARMLHATVLG VLHGAMVEPE LMDLKRDGML ALDMTLAAYV KDGVFVPGTV DATA SEQUENCE PEPL 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.303 176.300 0.004 0.000 0.893 13 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 13 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 14 E N 1.064 121.277 120.200 0.022 0.000 2.150 14 E HA 0.104 4.458 4.350 0.006 0.000 0.193 14 E C 2.480 179.124 176.600 0.074 0.000 0.985 14 E CA 2.075 58.500 56.400 0.041 0.000 0.814 14 E CB -1.122 28.599 29.700 0.036 0.000 0.752 14 E HN 1.184 nan 8.360 nan 0.000 0.466 15 G N 0.750 109.624 108.800 0.123 0.000 2.446 15 G HA2 -0.179 3.785 3.960 0.006 0.000 0.217 15 G HA3 -0.179 3.785 3.960 0.006 0.000 0.217 15 G C 1.865 176.895 174.900 0.216 0.000 1.168 15 G CA 1.157 46.380 45.100 0.204 0.000 0.771 15 G HN 0.509 nan 8.290 nan 0.000 0.551 16 I N 0.464 121.169 120.570 0.225 0.000 2.127 16 I HA -0.163 4.011 4.170 0.006 0.000 0.241 16 I C 2.746 178.916 176.117 0.089 0.000 1.075 16 I CA 0.825 62.223 61.300 0.164 0.000 1.334 16 I CB -0.286 37.763 38.000 0.083 0.000 1.040 16 I HN 0.110 nan 8.210 nan 0.000 0.405 17 L N 0.236 121.496 121.223 0.062 0.000 2.079 17 L HA -0.245 4.099 4.340 0.006 0.000 0.210 17 L C 2.151 179.045 176.870 0.040 0.000 1.081 17 L CA 1.250 56.116 54.840 0.043 0.000 0.752 17 L CB -0.815 41.265 42.059 0.034 0.000 0.896 17 L HN 0.306 nan 8.230 nan 0.000 0.433 18 D N 0.261 120.689 120.400 0.047 0.000 2.117 18 D HA -0.135 4.509 4.640 0.006 0.000 0.198 18 D C 2.252 178.569 176.300 0.029 0.000 0.982 18 D CA 1.484 55.505 54.000 0.035 0.000 0.828 18 D CB -0.051 40.772 40.800 0.037 0.000 0.967 18 D HN 0.292 nan 8.370 nan 0.000 0.464 19 A N 1.242 124.085 122.820 0.039 0.000 1.877 19 A HA 0.122 4.446 4.320 0.006 0.000 0.216 19 A C 1.604 179.203 177.584 0.025 0.000 1.186 19 A CA 1.458 53.511 52.037 0.027 0.000 0.620 19 A CB -0.760 18.262 19.000 0.036 0.000 0.822 19 A HN 0.277 nan 8.150 nan 0.000 0.443 36 M N 0.436 120.043 119.600 0.012 0.000 2.493 36 M HA 0.551 5.034 4.480 0.006 0.000 0.244 36 M C 1.923 178.232 176.300 0.014 0.000 1.182 36 M CA 1.116 56.423 55.300 0.011 0.000 0.981 36 M CB -1.517 31.085 32.600 0.004 0.000 1.551 36 M HN 0.489 nan 8.290 nan 0.000 0.476 37 I N -0.084 120.500 120.570 0.023 0.000 2.179 37 I HA 0.141 4.315 4.170 0.006 0.000 0.242 37 I C 2.609 178.755 176.117 0.049 0.000 1.088 37 I CA 2.545 63.865 61.300 0.032 0.000 1.357 37 I CB -1.782 36.241 38.000 0.037 0.000 1.051 37 I HN 0.520 nan 8.210 nan 0.000 0.409 38 G N -0.052 108.786 108.800 0.062 0.000 2.440 38 G HA2 -0.080 3.884 3.960 0.006 0.000 0.218 38 G HA3 -0.080 3.884 3.960 0.006 0.000 0.218 38 G C 1.996 176.920 174.900 0.041 0.000 1.154 38 G CA 1.596 46.753 45.100 0.095 0.000 0.767 38 G HN 1.116 nan 8.290 nan 0.000 0.552 39 A N 0.585 123.414 122.820 0.015 0.000 1.969 39 A HA 0.200 4.523 4.320 0.006 0.000 0.218 39 A C 2.685 180.245 177.584 -0.040 0.000 1.169 39 A CA 2.384 54.412 52.037 -0.014 0.000 0.635 39 A CB -0.649 18.347 19.000 -0.006 0.000 0.810 39 A HN 0.515 nan 8.150 nan 0.000 0.445 40 R N -0.557 119.926 120.500 -0.028 0.000 2.075 40 R HA 0.222 4.565 4.340 0.006 0.000 0.232 40 R C 2.482 178.735 176.300 -0.079 0.000 1.126 40 R CA 1.956 58.033 56.100 -0.039 0.000 0.963 40 R CB -1.637 28.653 30.300 -0.016 0.000 0.858 40 R HN 0.874 nan 8.270 nan 0.000 0.435 41 A N -1.032 121.739 122.820 -0.082 0.000 2.015 41 A HA 0.353 4.677 4.320 0.006 0.000 0.219 41 A C 2.284 179.547 177.584 -0.536 0.000 1.163 41 A CA 1.606 53.526 52.037 -0.195 0.000 0.646 41 A CB -0.554 18.468 19.000 0.036 0.000 0.806 41 A HN 1.819 nan 8.150 nan 0.000 0.448 42 G N -3.124 105.467 108.800 -0.348 0.000 2.136 42 G HA2 -0.250 3.714 3.960 0.006 0.000 0.242 42 G HA3 -0.250 3.714 3.960 0.006 0.000 0.242 42 G C -0.124 174.573 174.900 -0.338 0.000 0.989 42 G CA 0.417 45.316 45.100 -0.335 0.000 0.682 42 G HN 0.468 nan 8.290 nan 0.000 0.522 43 Y N -0.101 120.200 120.300 0.002 0.000 2.534 43 Y HA 0.751 5.305 4.550 0.006 0.000 0.329 43 Y C 1.339 177.240 175.900 0.002 0.000 1.154 43 Y CA -0.111 57.990 58.100 0.002 0.000 1.192 43 Y CB 0.315 38.776 38.460 0.002 0.000 1.275 43 Y HN 0.382 nan 8.280 nan 0.000 0.491 57 E N 1.258 121.466 120.200 0.012 0.000 2.153 57 E HA -0.037 4.317 4.350 0.006 0.000 0.194 57 E C 1.820 178.430 176.600 0.017 0.000 0.988 57 E CA 1.439 57.847 56.400 0.013 0.000 0.811 57 E CB -0.120 29.586 29.700 0.009 0.000 0.746 57 E HN 0.488 nan 8.360 nan 0.000 0.466 58 V N 0.896 120.820 119.914 0.017 0.000 2.307 58 V HA -0.240 3.884 4.120 0.006 0.000 0.245 58 V C 2.118 178.225 176.094 0.022 0.000 1.045 58 V CA 1.297 63.609 62.300 0.020 0.000 1.024 58 V CB -0.331 31.505 31.823 0.020 0.000 0.651 58 V HN 0.197 nan 8.190 nan 0.000 0.449 59 L N 0.480 121.715 121.223 0.021 0.000 2.083 59 L HA -0.074 4.270 4.340 0.006 0.000 0.209 59 L C 2.578 179.467 176.870 0.031 0.000 1.083 59 L CA 2.142 56.995 54.840 0.023 0.000 0.752 59 L CB -1.314 40.757 42.059 0.020 0.000 0.899 59 L HN 0.287 nan 8.230 nan 0.000 0.433 60 A N -0.529 122.310 122.820 0.032 0.000 1.855 60 A HA -0.112 4.212 4.320 0.006 0.000 0.215 60 A C 2.501 180.114 177.584 0.049 0.000 1.191 60 A CA 1.644 53.707 52.037 0.042 0.000 0.613 60 A CB -0.998 18.021 19.000 0.032 0.000 0.829 60 A HN 0.356 nan 8.150 nan 0.000 0.442 61 A N -0.303 122.539 122.820 0.037 0.000 1.978 61 A HA -0.109 4.214 4.320 0.006 0.000 0.220 61 A C 2.092 179.701 177.584 0.041 0.000 1.170 61 A CA 1.616 53.675 52.037 0.036 0.000 0.636 61 A CB -0.610 18.406 19.000 0.026 0.000 0.810 61 A HN 0.528 nan 8.150 nan 0.000 0.448 62 I N -0.034 120.558 120.570 0.037 0.000 2.233 62 I HA -0.185 3.988 4.170 0.006 0.000 0.243 62 I C 2.521 178.661 176.117 0.037 0.000 1.093 62 I CA 1.384 62.703 61.300 0.031 0.000 1.380 62 I CB -0.273 37.740 38.000 0.022 0.000 1.067 62 I HN 0.330 nan 8.210 nan 0.000 0.413 63 V N -0.479 119.467 119.914 0.054 0.000 2.427 63 V HA -0.230 3.894 4.120 0.006 0.000 0.248 63 V C 2.384 178.571 176.094 0.156 0.000 1.051 63 V CA 2.034 64.380 62.300 0.076 0.000 1.048 63 V CB -0.964 30.927 31.823 0.114 0.000 0.666 63 V HN 0.465 nan 8.190 nan 0.000 0.456 64 E N 1.879 122.168 120.200 0.148 0.000 2.058 64 E HA -0.282 4.072 4.350 0.006 0.000 0.194 64 E C 2.422 179.099 176.600 0.129 0.000 0.997 64 E CA 2.204 58.695 56.400 0.152 0.000 0.801 64 E CB -0.630 29.124 29.700 0.089 0.000 0.746 64 E HN 0.635 nan 8.360 nan 0.000 0.450 65 R N -0.423 120.126 120.500 0.082 0.000 2.152 65 R HA -0.049 4.295 4.340 0.006 0.000 0.232 65 R C 2.047 178.384 176.300 0.062 0.000 1.117 65 R CA 1.250 57.388 56.100 0.062 0.000 0.981 65 R CB -0.076 30.249 30.300 0.041 0.000 0.870 65 R HN 0.228 nan 8.270 nan 0.000 0.451 66 V N -0.223 119.722 119.914 0.051 0.000 2.500 66 V HA -0.128 3.996 4.120 0.006 0.000 0.243 66 V C 2.040 178.165 176.094 0.052 0.000 1.039 66 V CA 1.208 63.518 62.300 0.016 0.000 1.053 66 V CB -0.329 31.464 31.823 -0.050 0.000 0.695 66 V HN 0.418 nan 8.190 nan 0.000 0.463 67 H N -0.450 118.658 119.070 0.064 0.000 2.265 67 H HA -0.202 4.359 4.556 0.007 0.000 0.295 67 H C 2.255 177.665 175.328 0.135 0.000 1.084 67 H CA 2.397 58.511 56.048 0.111 0.000 1.261 67 H CB -0.421 29.404 29.762 0.106 0.000 1.360 67 H HN 0.270 nan 8.280 nan 0.000 0.487 68 L N 1.152 122.515 121.223 0.235 0.000 1.997 68 L HA -0.188 4.156 4.340 0.006 0.000 0.227 68 L C -0.746 176.193 176.870 0.114 0.000 1.087 68 L CA 2.191 57.114 54.840 0.137 0.000 0.797 68 L CB -1.598 40.515 42.059 0.089 0.000 0.902 68 L HN 0.181 nan 8.230 nan 0.000 0.441 69 P HA -0.242 nan 4.420 nan 0.000 0.215 69 P C 1.791 179.162 177.300 0.118 0.000 1.157 69 P CA 1.743 64.897 63.100 0.091 0.000 0.874 69 P CB -0.317 31.434 31.700 0.085 0.000 0.790 70 F N -0.738 119.220 119.950 0.013 0.000 2.134 70 F HA -0.201 4.329 4.527 0.005 0.000 0.299 70 F C 2.091 177.896 175.800 0.010 0.000 1.097 70 F CA 1.609 59.608 58.000 -0.002 0.000 1.264 70 F CB -0.707 38.286 39.000 -0.012 0.000 1.001 70 F HN -0.216 nan 8.300 nan 0.000 0.479 71 M N 0.315 119.928 119.600 0.022 0.000 2.086 71 M HA -0.227 4.257 4.480 0.006 0.000 0.261 71 M C 2.174 178.392 176.300 -0.138 0.000 1.067 71 M CA 1.664 56.908 55.300 -0.093 0.000 1.116 71 M CB -1.459 31.158 32.600 0.027 0.000 1.348 71 M HN 0.302 nan 8.290 nan 0.000 0.407 72 Q N -0.528 119.231 119.800 -0.069 0.000 2.124 72 Q HA -0.176 4.168 4.340 0.006 0.000 0.202 72 Q C 1.956 177.896 176.000 -0.100 0.000 0.977 72 Q CA 1.006 56.770 55.803 -0.064 0.000 0.850 72 Q CB -0.128 28.596 28.738 -0.024 0.000 0.901 72 Q HN 0.468 nan 8.270 nan 0.000 0.429 73 E N 0.872 120.993 120.200 -0.132 0.000 2.051 73 E HA -0.151 4.203 4.350 0.006 0.000 0.192 73 E C 2.126 178.589 176.600 -0.228 0.000 0.991 73 E CA 0.881 57.189 56.400 -0.152 0.000 0.799 73 E CB -0.198 29.420 29.700 -0.137 0.000 0.748 73 E HN 0.383 nan 8.360 nan 0.000 0.449 74 L N 0.667 121.658 121.223 -0.386 0.000 2.083 74 L HA -0.185 4.159 4.340 0.006 0.000 0.209 74 L C 2.606 179.355 176.870 -0.203 0.000 1.083 74 L CA 1.173 55.796 54.840 -0.362 0.000 0.752 74 L CB -0.326 41.441 42.059 -0.486 0.000 0.899 74 L HN 0.171 nan 8.230 nan 0.000 0.433 75 E N 0.309 120.412 120.200 -0.162 0.000 2.077 75 E HA -0.244 4.110 4.350 0.006 0.000 0.193 75 E C 2.287 178.840 176.600 -0.079 0.000 0.989 75 E CA 1.090 57.429 56.400 -0.101 0.000 0.800 75 E CB 0.114 29.768 29.700 -0.078 0.000 0.746 75 E HN 0.335 nan 8.360 nan 0.000 0.452 76 R N -0.333 120.120 120.500 -0.079 0.000 2.152 76 R HA -0.101 4.243 4.340 0.006 0.000 0.232 76 R C 2.504 178.776 176.300 -0.048 0.000 1.117 76 R CA 1.620 57.688 56.100 -0.053 0.000 0.981 76 R CB -0.356 29.918 30.300 -0.044 0.000 0.870 76 R HN 0.316 nan 8.270 nan 0.000 0.451 77 T N -1.896 112.617 114.554 -0.068 0.000 3.007 77 T HA -0.088 4.266 4.350 0.006 0.000 0.270 77 T C 1.640 176.316 174.700 -0.039 0.000 1.107 77 T CA 1.267 63.333 62.100 -0.056 0.000 1.118 77 T CB -0.094 68.723 68.868 -0.086 0.000 0.889 77 T HN 0.225 nan 8.240 nan 0.000 0.506 78 S N 0.170 115.845 115.700 -0.042 0.000 2.597 78 S HA 0.212 4.685 4.470 0.006 0.000 0.224 78 S C 0.730 175.317 174.600 -0.021 0.000 0.955 78 S CA -0.357 57.825 58.200 -0.030 0.000 0.933 78 S CB -0.437 62.741 63.200 -0.036 0.000 0.788 78 S HN 0.483 nan 8.310 nan 0.000 0.488 79 T N 3.163 117.706 114.554 -0.019 0.000 2.934 79 T HA 0.044 4.398 4.350 0.006 0.000 0.306 79 T C 0.820 175.515 174.700 -0.008 0.000 1.042 79 T CA 0.503 62.594 62.100 -0.013 0.000 1.145 79 T CB 0.259 69.120 68.868 -0.011 0.000 0.982 79 T HN 0.550 nan 8.240 nan 0.000 0.544 80 D N 3.142 123.538 120.400 -0.007 0.000 2.363 80 D HA -0.038 4.606 4.640 0.006 0.000 0.226 80 D C 1.353 177.652 176.300 -0.003 0.000 1.020 80 D CA 0.508 54.505 54.000 -0.004 0.000 0.892 80 D CB 0.098 40.895 40.800 -0.005 0.000 0.900 80 D HN 0.442 nan 8.370 nan 0.000 0.531 81 Q N -0.213 119.585 119.800 -0.003 0.000 2.425 81 Q HA 0.203 4.546 4.340 0.006 0.000 0.204 81 Q C 0.261 176.261 176.000 0.000 0.000 0.933 81 Q CA 0.366 56.168 55.803 -0.001 0.000 0.939 81 Q CB 0.667 29.404 28.738 -0.002 0.000 1.044 81 Q HN 0.371 nan 8.270 nan 0.000 0.513 82 R N -0.241 120.260 120.500 0.002 0.000 2.808 82 R HA 0.275 4.619 4.340 0.006 0.000 0.272 82 R C -0.731 175.573 176.300 0.006 0.000 0.995 82 R CA -0.530 55.573 56.100 0.004 0.000 0.917 82 R CB 1.208 31.514 30.300 0.010 0.000 1.217 82 R HN -0.135 nan 8.270 nan 0.000 0.471 83 D N 0.585 120.989 120.400 0.005 0.000 2.538 83 D HA 0.049 4.693 4.640 0.006 0.000 0.231 83 D C -0.166 176.144 176.300 0.016 0.000 1.229 83 D CA 0.333 54.339 54.000 0.009 0.000 0.828 83 D CB 1.064 41.866 40.800 0.004 0.000 1.035 83 D HN 0.579 nan 8.370 nan 0.000 0.495 84 T N -1.818 112.751 114.554 0.025 0.000 3.585 84 T HA 0.231 4.585 4.350 0.006 0.000 0.252 84 T C -1.920 172.832 174.700 0.085 0.000 1.382 84 T CA -1.298 60.833 62.100 0.052 0.000 1.584 84 T CB 1.686 70.558 68.868 0.007 0.000 0.892 84 T HN -0.191 nan 8.240 nan 0.000 0.671 85 P HA -0.052 nan 4.420 nan 0.000 0.218 85 P C 1.580 178.892 177.300 0.020 0.000 1.149 85 P CA 0.476 63.594 63.100 0.030 0.000 0.817 85 P CB 0.150 31.858 31.700 0.013 0.000 0.785 86 V N 0.170 120.112 119.914 0.047 0.000 2.323 86 V HA -0.228 3.896 4.120 0.006 0.000 0.244 86 V C 2.774 178.845 176.094 -0.038 0.000 1.041 86 V CA 2.208 64.511 62.300 0.005 0.000 1.025 86 V CB -1.776 30.101 31.823 0.089 0.000 0.656 86 V HN 0.166 nan 8.190 nan 0.000 0.451 87 H N 0.702 119.760 119.070 -0.019 0.000 2.319 87 H HA -0.202 4.357 4.556 0.006 0.000 0.297 87 H C 2.020 177.303 175.328 -0.074 0.000 1.097 87 H CA 2.358 58.389 56.048 -0.028 0.000 1.285 87 H CB -0.115 29.673 29.762 0.044 0.000 1.368 87 H HN 0.417 nan 8.280 nan 0.000 0.495 88 D N 0.132 120.568 120.400 0.060 0.000 2.097 88 D HA -0.136 4.508 4.640 0.006 0.000 0.197 88 D C 2.294 178.510 176.300 -0.141 0.000 0.984 88 D CA 0.992 54.984 54.000 -0.014 0.000 0.826 88 D CB -0.560 40.266 40.800 0.044 0.000 0.973 88 D HN 0.317 nan 8.370 nan 0.000 0.460 89 L N 1.167 122.311 121.223 -0.133 0.000 2.012 89 L HA -0.145 4.199 4.340 0.006 0.000 0.210 89 L C 2.262 178.995 176.870 -0.228 0.000 1.073 89 L CA 1.733 56.474 54.840 -0.165 0.000 0.748 89 L CB -0.497 41.480 42.059 -0.136 0.000 0.891 89 L HN -0.103 nan 8.230 nan 0.000 0.431 90 R N -0.705 119.617 120.500 -0.295 0.000 2.081 90 R HA -0.166 4.178 4.340 0.006 0.000 0.235 90 R C 2.162 178.230 176.300 -0.387 0.000 1.131 90 R CA 1.486 57.368 56.100 -0.364 0.000 0.960 90 R CB -0.424 29.559 30.300 -0.529 0.000 0.856 90 R HN 0.502 nan 8.270 nan 0.000 0.436 91 A N 0.285 122.823 122.820 -0.470 0.000 1.908 91 A HA -0.122 4.202 4.320 0.006 0.000 0.218 91 A C 2.284 179.516 177.584 -0.587 0.000 1.181 91 A CA 1.707 53.378 52.037 -0.610 0.000 0.627 91 A CB -0.627 18.089 19.000 -0.475 0.000 0.818 91 A HN 0.244 nan 8.150 nan 0.000 0.445 92 V N 0.039 119.775 119.914 -0.296 0.000 2.295 92 V HA -0.325 3.799 4.120 0.006 0.000 0.246 92 V C 2.671 178.689 176.094 -0.127 0.000 1.049 92 V CA 2.328 64.536 62.300 -0.153 0.000 1.024 92 V CB -0.690 31.040 31.823 -0.155 0.000 0.648 92 V HN 0.589 nan 8.190 nan 0.000 0.447 93 M N -1.062 118.424 119.600 -0.190 0.000 2.156 93 M HA -0.097 4.387 4.480 0.006 0.000 0.264 93 M C 2.195 178.312 176.300 -0.305 0.000 1.067 93 M CA 1.917 57.063 55.300 -0.257 0.000 1.131 93 M CB -0.466 31.977 32.600 -0.261 0.000 1.368 93 M HN 0.240 nan 8.290 nan 0.000 0.416 94 I N -0.310 120.143 120.570 -0.194 0.000 2.179 94 I HA -0.311 3.863 4.170 0.006 0.000 0.242 94 I C 2.222 178.363 176.117 0.039 0.000 1.088 94 I CA 1.665 62.947 61.300 -0.030 0.000 1.357 94 I CB -0.582 37.351 38.000 -0.112 0.000 1.051 94 I HN 0.352 nan 8.210 nan 0.000 0.409 95 H N -0.463 118.607 119.070 -0.000 0.000 2.421 95 H HA -0.121 4.439 4.556 0.006 0.000 0.298 95 H C 2.506 177.840 175.328 0.011 0.000 1.087 95 H CA 1.174 57.229 56.048 0.012 0.000 1.330 95 H CB 0.012 29.774 29.762 0.000 0.000 1.388 95 H HN 0.251 nan 8.280 nan 0.000 0.526 96 S N 0.475 116.220 115.700 0.075 0.000 2.355 96 S HA -0.127 4.347 4.470 0.006 0.000 0.222 96 S C 1.659 176.245 174.600 -0.024 0.000 1.031 96 S CA 0.939 59.131 58.200 -0.013 0.000 0.993 96 S CB -0.260 62.887 63.200 -0.088 0.000 0.859 96 S HN 0.227 nan 8.310 nan 0.000 0.453 97 F N 1.777 121.713 119.950 -0.023 0.000 2.126 97 F HA -0.032 4.496 4.527 0.002 0.000 0.299 97 F C 2.069 177.857 175.800 -0.021 0.000 1.096 97 F CA 0.262 58.235 58.000 -0.045 0.000 1.255 97 F CB -0.847 38.127 39.000 -0.043 0.000 0.997 97 F HN 0.160 nan 8.300 nan 0.000 0.479 98 I N -0.389 120.310 120.570 0.216 0.000 2.179 98 I HA -0.283 3.891 4.170 0.006 0.000 0.242 98 I C 2.492 178.657 176.117 0.080 0.000 1.088 98 I CA 1.592 62.970 61.300 0.129 0.000 1.357 98 I CB -0.512 37.566 38.000 0.130 0.000 1.051 98 I HN 0.162 nan 8.210 nan 0.000 0.409 99 E N 1.324 121.566 120.200 0.071 0.000 2.085 99 E HA -0.227 4.127 4.350 0.006 0.000 0.194 99 E C 2.377 178.989 176.600 0.019 0.000 0.994 99 E CA 1.209 57.630 56.400 0.034 0.000 0.801 99 E CB -0.025 29.691 29.700 0.027 0.000 0.743 99 E HN 0.415 nan 8.360 nan 0.000 0.453 100 L N 0.745 121.979 121.223 0.019 0.000 2.012 100 L HA -0.226 4.117 4.340 0.006 0.000 0.210 100 L C 2.845 179.721 176.870 0.010 0.000 1.073 100 L CA 1.583 56.424 54.840 0.002 0.000 0.748 100 L CB -0.645 41.418 42.059 0.007 0.000 0.891 100 L HN 0.261 nan 8.230 nan 0.000 0.431 101 S N -0.858 114.860 115.700 0.030 0.000 2.399 101 S HA -0.166 4.308 4.470 0.006 0.000 0.231 101 S C 1.665 176.269 174.600 0.006 0.000 1.022 101 S CA 1.144 59.351 58.200 0.013 0.000 0.983 101 S CB -0.209 63.000 63.200 0.015 0.000 0.803 101 S HN 0.423 nan 8.310 nan 0.000 0.480 102 E N 0.818 121.025 120.200 0.011 0.000 2.472 102 E HA 0.203 4.557 4.350 0.006 0.000 0.196 102 E C -0.410 176.190 176.600 0.001 0.000 1.033 102 E CA 0.153 56.557 56.400 0.006 0.000 0.886 102 E CB 0.132 29.838 29.700 0.009 0.000 0.944 102 E HN 0.551 nan 8.360 nan 0.000 0.492 103 D N 1.064 121.463 120.400 -0.002 0.000 2.446 103 D HA 0.040 4.684 4.640 0.006 0.000 0.251 103 D C 0.782 177.075 176.300 -0.011 0.000 1.137 103 D CA -0.180 53.816 54.000 -0.006 0.000 0.890 103 D CB 0.894 41.690 40.800 -0.006 0.000 1.071 103 D HN -0.098 nan 8.370 nan 0.000 0.528 104 E N 2.971 123.165 120.200 -0.010 0.000 2.097 104 E HA -0.230 4.123 4.350 0.006 0.000 0.196 104 E C 1.383 177.974 176.600 -0.015 0.000 1.000 104 E CA 0.936 57.329 56.400 -0.013 0.000 0.804 104 E CB 0.388 30.082 29.700 -0.010 0.000 0.740 104 E HN 0.309 nan 8.360 nan 0.000 0.454 105 R N 0.252 120.744 120.500 -0.013 0.000 2.080 105 R HA -0.173 4.171 4.340 0.006 0.000 0.236 105 R C 2.528 178.817 176.300 -0.019 0.000 1.137 105 R CA 0.936 57.028 56.100 -0.013 0.000 0.943 105 R CB -1.073 29.221 30.300 -0.009 0.000 0.846 105 R HN 0.267 nan 8.270 nan 0.000 0.431 106 L N 1.386 122.596 121.223 -0.021 0.000 2.042 106 L HA -0.133 4.211 4.340 0.006 0.000 0.210 106 L C 2.595 179.437 176.870 -0.047 0.000 1.076 106 L CA 1.701 56.521 54.840 -0.033 0.000 0.749 106 L CB -0.441 41.600 42.059 -0.030 0.000 0.893 106 L HN 0.072 nan 8.230 nan 0.000 0.432 107 R N -0.813 119.663 120.500 -0.040 0.000 2.115 107 R HA -0.201 4.142 4.340 0.006 0.000 0.230 107 R C 2.253 178.524 176.300 -0.050 0.000 1.111 107 R CA 1.351 57.422 56.100 -0.048 0.000 0.976 107 R CB -0.043 30.236 30.300 -0.035 0.000 0.870 107 R HN 0.169 nan 8.270 nan 0.000 0.445 108 K N -0.097 120.281 120.400 -0.037 0.000 2.062 108 K HA -0.023 4.301 4.320 0.006 0.000 0.205 108 K C 1.756 178.335 176.600 -0.034 0.000 1.051 108 K CA 1.963 58.231 56.287 -0.031 0.000 0.941 108 K CB -0.465 32.023 32.500 -0.020 0.000 0.719 108 K HN 0.042 nan 8.250 nan 0.000 0.440 109 T N 1.677 116.210 114.554 -0.036 0.000 2.622 109 T HA -0.189 4.165 4.350 0.006 0.000 0.266 109 T C 1.577 176.241 174.700 -0.061 0.000 1.047 109 T CA 1.737 63.814 62.100 -0.039 0.000 1.159 109 T CB -0.298 68.547 68.868 -0.038 0.000 0.863 109 T HN 0.241 nan 8.240 nan 0.000 0.422 110 M N 1.152 120.699 119.600 -0.089 0.000 2.195 110 M HA -0.163 4.320 4.480 0.006 0.000 0.260 110 M C 1.931 178.166 176.300 -0.108 0.000 1.066 110 M CA 1.750 56.971 55.300 -0.132 0.000 1.089 110 M CB -0.671 31.835 32.600 -0.157 0.000 1.377 110 M HN 0.191 nan 8.290 nan 0.000 0.411 111 E N 0.741 120.893 120.200 -0.080 0.000 2.031 111 E HA -0.185 4.168 4.350 0.006 0.000 0.193 111 E C 1.943 178.521 176.600 -0.036 0.000 0.994 111 E CA 2.321 58.680 56.400 -0.068 0.000 0.800 111 E CB -0.542 29.130 29.700 -0.045 0.000 0.752 111 E HN 0.784 nan 8.360 nan 0.000 0.447 112 I N -2.404 118.154 120.570 -0.020 0.000 2.423 112 I HA -0.231 3.943 4.170 0.006 0.000 0.254 112 I C 2.588 178.715 176.117 0.018 0.000 1.151 112 I CA 1.623 62.925 61.300 0.003 0.000 1.421 112 I CB -0.860 37.143 38.000 0.004 0.000 1.079 112 I HN 0.119 nan 8.210 nan 0.000 0.431 113 M N 1.569 121.171 119.600 0.004 0.000 2.460 113 M HA 0.241 4.725 4.480 0.006 0.000 0.263 113 M C 2.241 178.604 176.300 0.105 0.000 1.071 113 M CA 2.303 57.630 55.300 0.045 0.000 1.096 113 M CB -2.074 30.508 32.600 -0.030 0.000 1.408 113 M HN 0.554 nan 8.290 nan 0.000 0.463 114 L N -0.502 120.761 121.223 0.065 0.000 2.728 114 L HA 0.490 4.833 4.340 0.006 0.000 0.238 114 L C 1.221 178.211 176.870 0.200 0.000 1.143 114 L CA -0.205 54.719 54.840 0.140 0.000 0.937 114 L CB -0.684 41.294 42.059 -0.135 0.000 1.225 114 L HN 0.620 nan 8.230 nan 0.000 0.507 115 R N 0.239 120.802 120.500 0.105 0.000 2.573 115 R HA 0.833 5.177 4.340 0.006 0.000 0.272 115 R C 0.832 177.163 176.300 0.052 0.000 1.009 115 R CA 0.548 56.699 56.100 0.084 0.000 1.059 115 R CB 0.910 31.239 30.300 0.049 0.000 1.112 115 R HN 0.966 nan 8.270 nan 0.000 0.517 124 V N 0.701 120.613 119.914 -0.002 0.000 2.453 124 V HA -0.044 4.080 4.120 0.006 0.000 0.247 124 V C 2.339 178.435 176.094 0.005 0.000 1.048 124 V CA 1.851 64.151 62.300 0.001 0.000 1.049 124 V CB -0.100 31.725 31.823 0.005 0.000 0.672 124 V HN 0.485 nan 8.190 nan 0.000 0.457 125 L N 1.069 122.296 121.223 0.005 0.000 2.072 125 L HA -0.105 4.238 4.340 0.006 0.000 0.205 125 L C 2.752 179.621 176.870 -0.002 0.000 1.079 125 L CA 2.701 57.548 54.840 0.011 0.000 0.752 125 L CB -1.028 41.039 42.059 0.013 0.000 0.906 125 L HN 0.579 nan 8.230 nan 0.000 0.436 126 T N -2.744 111.800 114.554 -0.016 0.000 2.720 126 T HA -0.190 4.164 4.350 0.006 0.000 0.268 126 T C 1.908 176.579 174.700 -0.049 0.000 1.037 126 T CA 1.826 63.903 62.100 -0.040 0.000 1.144 126 T CB -1.085 67.761 68.868 -0.036 0.000 0.864 126 T HN 0.485 nan 8.240 nan 0.000 0.444 127 E N 1.139 121.321 120.200 -0.030 0.000 2.106 127 E HA 0.052 4.406 4.350 0.006 0.000 0.192 127 E C 1.987 178.575 176.600 -0.020 0.000 0.984 127 E CA 1.544 57.927 56.400 -0.027 0.000 0.806 127 E CB -0.842 28.848 29.700 -0.017 0.000 0.750 127 E HN 0.630 nan 8.360 nan 0.000 0.458 128 M N 0.458 120.056 119.600 -0.003 0.000 2.108 128 M HA -0.164 4.319 4.480 0.006 0.000 0.261 128 M C 2.313 178.634 176.300 0.034 0.000 1.066 128 M CA 2.101 57.413 55.300 0.020 0.000 1.107 128 M CB -0.142 32.489 32.600 0.052 0.000 1.356 128 M HN 0.405 nan 8.290 nan 0.000 0.406 129 Q N -0.767 119.039 119.800 0.010 0.000 2.079 129 Q HA -0.201 4.143 4.340 0.006 0.000 0.200 129 Q C 2.154 178.074 176.000 -0.135 0.000 0.974 129 Q CA 1.928 57.715 55.803 -0.026 0.000 0.840 129 Q CB -0.223 28.412 28.738 -0.172 0.000 0.898 129 Q HN 0.645 nan 8.270 nan 0.000 0.430 130 Q N 0.103 119.813 119.800 -0.151 0.000 2.050 130 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 130 Q C 2.207 178.214 176.000 0.011 0.000 0.980 130 Q CA 1.373 57.112 55.803 -0.106 0.000 0.840 130 Q CB -0.298 28.390 28.738 -0.084 0.000 0.898 130 Q HN 0.408 nan 8.270 nan 0.000 0.424 131 A N 1.052 123.870 122.820 -0.003 0.000 1.883 131 A HA -0.161 4.163 4.320 0.006 0.000 0.217 131 A C 2.318 179.896 177.584 -0.009 0.000 1.186 131 A CA 1.802 53.834 52.037 -0.008 0.000 0.624 131 A CB -1.341 17.641 19.000 -0.030 0.000 0.822 131 A HN 0.503 nan 8.150 nan 0.000 0.444 132 G N -1.459 107.323 108.800 -0.029 0.000 2.422 132 G HA2 -0.128 3.836 3.960 0.006 0.000 0.218 132 G HA3 -0.128 3.836 3.960 0.006 0.000 0.218 132 G C 1.315 176.358 174.900 0.239 0.000 1.146 132 G CA 1.093 46.098 45.100 -0.159 0.000 0.769 132 G HN 0.379 nan 8.290 nan 0.000 0.547 133 F N 1.156 121.135 119.950 0.047 0.000 2.113 133 F HA 0.104 4.636 4.527 0.007 0.000 0.297 133 F C 2.873 178.646 175.800 -0.045 0.000 1.103 133 F CA 0.860 58.910 58.000 0.083 0.000 1.248 133 F CB -0.597 38.444 39.000 0.068 0.000 0.999 133 F HN 0.020 nan 8.300 nan 0.000 0.475 134 R N 0.212 120.794 120.500 0.136 0.000 2.083 134 R HA -0.179 4.164 4.340 0.006 0.000 0.237 134 R C 1.804 178.107 176.300 0.005 0.000 1.137 134 R CA 1.736 57.852 56.100 0.027 0.000 0.951 134 R CB -0.787 29.522 30.300 0.015 0.000 0.851 134 R HN 0.223 nan 8.270 nan 0.000 0.434 135 D N 0.611 121.018 120.400 0.013 0.000 2.104 135 D HA -0.138 4.506 4.640 0.006 0.000 0.194 135 D C 1.849 178.153 176.300 0.008 0.000 0.994 135 D CA 1.674 55.670 54.000 -0.006 0.000 0.830 135 D CB -0.296 40.488 40.800 -0.028 0.000 0.959 135 D HN 0.270 nan 8.370 nan 0.000 0.452 136 A N 0.355 123.212 122.820 0.061 0.000 1.898 136 A HA -0.107 4.217 4.320 0.006 0.000 0.216 136 A C 2.166 179.786 177.584 0.060 0.000 1.181 136 A CA 0.911 53.008 52.037 0.101 0.000 0.620 136 A CB -0.670 18.487 19.000 0.261 0.000 0.819 136 A HN 0.236 nan 8.150 nan 0.000 0.442 137 L N 0.205 121.424 121.223 -0.008 0.000 2.056 137 L HA -0.123 4.221 4.340 0.006 0.000 0.207 137 L C 2.022 178.863 176.870 -0.048 0.000 1.078 137 L CA 2.549 57.349 54.840 -0.068 0.000 0.749 137 L CB -0.526 41.407 42.059 -0.210 0.000 0.901 137 L HN 0.492 nan 8.230 nan 0.000 0.433 138 D N -0.418 119.957 120.400 -0.042 0.000 2.106 138 D HA -0.256 4.388 4.640 0.006 0.000 0.191 138 D C 2.281 178.556 176.300 -0.042 0.000 0.997 138 D CA 1.773 55.750 54.000 -0.039 0.000 0.834 138 D CB 0.016 40.797 40.800 -0.032 0.000 0.956 138 D HN 0.270 nan 8.370 nan 0.000 0.448 139 R N -0.925 119.548 120.500 -0.046 0.000 2.092 139 R HA 0.055 4.398 4.340 0.006 0.000 0.231 139 R C 2.636 178.895 176.300 -0.069 0.000 1.119 139 R CA 1.107 57.168 56.100 -0.065 0.000 0.970 139 R CB -0.189 30.054 30.300 -0.094 0.000 0.864 139 R HN 0.307 nan 8.270 nan 0.000 0.440 140 M N 0.108 119.674 119.600 -0.057 0.000 2.117 140 M HA -0.201 4.283 4.480 0.006 0.000 0.262 140 M C 2.290 178.557 176.300 -0.055 0.000 1.065 140 M CA 1.627 56.894 55.300 -0.055 0.000 1.114 140 M CB -0.196 32.390 32.600 -0.023 0.000 1.361 140 M HN 0.182 nan 8.290 nan 0.000 0.408 141 E N 0.481 120.650 120.200 -0.051 0.000 2.077 141 E HA -0.209 4.144 4.350 0.006 0.000 0.193 141 E C 2.010 178.584 176.600 -0.044 0.000 0.989 141 E CA 1.186 57.555 56.400 -0.052 0.000 0.800 141 E CB 0.110 29.780 29.700 -0.050 0.000 0.746 141 E HN 0.441 nan 8.360 nan 0.000 0.452 142 R N -0.032 120.443 120.500 -0.042 0.000 2.081 142 R HA -0.118 4.226 4.340 0.006 0.000 0.235 142 R C 2.398 178.678 176.300 -0.034 0.000 1.131 142 R CA 1.181 57.260 56.100 -0.036 0.000 0.960 142 R CB -0.285 29.992 30.300 -0.038 0.000 0.856 142 R HN 0.161 nan 8.270 nan 0.000 0.436 143 A N 1.034 123.828 122.820 -0.043 0.000 1.897 143 A HA -0.058 4.265 4.320 0.006 0.000 0.215 143 A C 2.138 179.706 177.584 -0.026 0.000 1.181 143 A CA 0.934 52.948 52.037 -0.038 0.000 0.620 143 A CB -0.347 18.620 19.000 -0.055 0.000 0.821 143 A HN 0.158 nan 8.150 nan 0.000 0.443 144 L N -1.197 120.006 121.223 -0.033 0.000 2.217 144 L HA -0.064 4.279 4.340 0.006 0.000 0.211 144 L C 2.688 179.551 176.870 -0.012 0.000 1.107 144 L CA 1.264 56.090 54.840 -0.023 0.000 0.783 144 L CB -0.321 41.709 42.059 -0.047 0.000 0.919 144 L HN 0.437 nan 8.230 nan 0.000 0.442 145 R N 0.407 120.896 120.500 -0.018 0.000 2.073 145 R HA -0.163 4.181 4.340 0.006 0.000 0.229 145 R C 2.466 178.765 176.300 -0.002 0.000 1.120 145 R CA 1.199 57.293 56.100 -0.010 0.000 0.967 145 R CB -0.073 30.218 30.300 -0.015 0.000 0.862 145 R HN 0.158 nan 8.270 nan 0.000 0.436 146 R N 0.105 120.602 120.500 -0.004 0.000 2.081 146 R HA -0.114 4.230 4.340 0.006 0.000 0.235 146 R C 2.100 178.408 176.300 0.012 0.000 1.131 146 R CA 1.623 57.724 56.100 0.002 0.000 0.960 146 R CB -0.363 29.936 30.300 -0.002 0.000 0.856 146 R HN 0.307 nan 8.270 nan 0.000 0.436 147 A N 1.603 124.434 122.820 0.017 0.000 1.917 147 A HA -0.226 4.097 4.320 0.006 0.000 0.219 147 A C 2.202 179.808 177.584 0.036 0.000 1.182 147 A CA 1.565 53.622 52.037 0.034 0.000 0.633 147 A CB -0.757 18.270 19.000 0.044 0.000 0.819 147 A HN 0.301 nan 8.150 nan 0.000 0.448 148 R N 0.218 120.737 120.500 0.031 0.000 2.083 148 R HA -0.178 4.166 4.340 0.006 0.000 0.237 148 R C 1.339 177.654 176.300 0.025 0.000 1.137 148 R CA 2.219 58.338 56.100 0.032 0.000 0.951 148 R CB -0.935 29.381 30.300 0.026 0.000 0.851 148 R HN 0.501 nan 8.270 nan 0.000 0.434 149 D N 0.652 121.063 120.400 0.018 0.000 2.149 149 D HA -0.151 4.493 4.640 0.006 0.000 0.198 149 D C 1.799 178.109 176.300 0.016 0.000 0.990 149 D CA 1.027 55.035 54.000 0.014 0.000 0.839 149 D CB -0.111 40.695 40.800 0.009 0.000 0.948 149 D HN 0.294 nan 8.370 nan 0.000 0.460 150 L N -0.742 120.492 121.223 0.020 0.000 2.591 150 L HA 0.184 4.528 4.340 0.006 0.000 0.228 150 L C 1.264 178.149 176.870 0.024 0.000 1.133 150 L CA 0.303 55.155 54.840 0.021 0.000 0.880 150 L CB 0.026 42.099 42.059 0.023 0.000 1.033 150 L HN 0.118 nan 8.230 nan 0.000 0.450 151 G N 0.171 108.988 108.800 0.028 0.000 2.137 151 G HA2 -0.287 3.677 3.960 0.006 0.000 0.237 151 G HA3 -0.287 3.677 3.960 0.006 0.000 0.237 151 G C 0.587 175.510 174.900 0.038 0.000 1.002 151 G CA 0.224 45.342 45.100 0.029 0.000 0.702 151 G HN 0.463 nan 8.290 nan 0.000 0.515 152 Q N -0.972 118.858 119.800 0.050 0.000 2.352 152 Q HA 0.392 4.735 4.340 0.006 0.000 0.212 152 Q C 1.286 177.337 176.000 0.085 0.000 0.888 152 Q CA 0.083 55.927 55.803 0.068 0.000 0.934 152 Q CB 0.598 29.384 28.738 0.081 0.000 1.093 152 Q HN 0.585 nan 8.270 nan 0.000 0.523 153 L N 1.346 122.616 121.223 0.079 0.000 2.379 153 L HA 0.368 4.712 4.340 0.006 0.000 0.269 153 L C 0.427 177.346 176.870 0.082 0.000 1.084 153 L CA -0.660 54.240 54.840 0.100 0.000 0.802 153 L CB 0.876 42.996 42.059 0.103 0.000 1.175 153 L HN 0.081 nan 8.230 nan 0.000 0.448 154 R N 0.952 121.506 120.500 0.089 0.000 2.784 154 R HA 0.046 4.390 4.340 0.006 0.000 0.266 154 R C -0.203 176.129 176.300 0.053 0.000 1.044 154 R CA -0.592 55.541 56.100 0.054 0.000 1.151 154 R CB 0.297 30.614 30.300 0.029 0.000 1.037 154 R HN 0.453 nan 8.270 nan 0.000 0.478 155 E N 0.690 120.910 120.200 0.033 0.000 2.465 155 E HA -0.035 4.319 4.350 0.006 0.000 0.260 155 E C 1.073 177.696 176.600 0.038 0.000 0.980 155 E CA 1.151 57.569 56.400 0.031 0.000 0.927 155 E CB 0.776 30.487 29.700 0.018 0.000 0.934 155 E HN 0.871 nan 8.360 nan 0.000 0.459 156 G N 2.433 111.259 108.800 0.043 0.000 2.179 156 G HA2 -0.340 3.623 3.960 0.006 0.000 0.260 156 G HA3 -0.340 3.623 3.960 0.006 0.000 0.260 156 G C 0.517 175.465 174.900 0.080 0.000 0.977 156 G CA 0.253 45.382 45.100 0.049 0.000 0.641 156 G HN 0.804 nan 8.290 nan 0.000 0.533 157 A N 0.360 123.244 122.820 0.108 0.000 2.492 157 A HA 0.470 4.794 4.320 0.006 0.000 0.254 157 A C 0.284 177.940 177.584 0.121 0.000 1.091 157 A CA 0.735 52.885 52.037 0.189 0.000 0.768 157 A CB 0.363 19.515 19.000 0.252 0.000 1.028 157 A HN 0.409 nan 8.150 nan 0.000 0.498 158 D N 3.553 124.015 120.400 0.104 0.000 2.317 158 D HA 0.357 5.001 4.640 0.006 0.000 0.234 158 D C -1.811 174.465 176.300 -0.040 0.000 1.112 158 D CA -2.041 51.976 54.000 0.028 0.000 0.840 158 D CB 1.516 42.333 40.800 0.028 0.000 1.078 158 D HN 0.136 nan 8.370 nan 0.000 0.486 159 P HA -0.127 nan 4.420 nan 0.000 0.218 159 P C 1.227 178.465 177.300 -0.104 0.000 1.148 159 P CA 1.060 64.117 63.100 -0.072 0.000 0.822 159 P CB 0.353 32.031 31.700 -0.038 0.000 0.784 160 K N -0.152 120.203 120.400 -0.075 0.000 2.097 160 K HA -0.100 4.224 4.320 0.006 0.000 0.206 160 K C 1.968 178.506 176.600 -0.103 0.000 1.049 160 K CA 1.209 57.452 56.287 -0.074 0.000 0.933 160 K CB -0.433 32.040 32.500 -0.045 0.000 0.717 160 K HN 0.070 nan 8.250 nan 0.000 0.442 161 I N 0.571 121.068 120.570 -0.121 0.000 2.333 161 I HA -0.172 4.002 4.170 0.006 0.000 0.246 161 I C 2.455 178.369 176.117 -0.339 0.000 1.106 161 I CA 0.850 62.065 61.300 -0.142 0.000 1.411 161 I CB -0.356 37.610 38.000 -0.056 0.000 1.082 161 I HN 0.211 nan 8.210 nan 0.000 0.420 162 A N 1.071 123.532 122.820 -0.599 0.000 1.917 162 A HA -0.237 4.087 4.320 0.006 0.000 0.219 162 A C 2.535 179.886 177.584 -0.389 0.000 1.182 162 A CA 2.155 53.644 52.037 -0.914 0.000 0.633 162 A CB -0.844 17.730 19.000 -0.710 0.000 0.819 162 A HN 0.443 nan 8.150 nan 0.000 0.448 163 A N -0.524 122.162 122.820 -0.223 0.000 1.898 163 A HA -0.137 4.187 4.320 0.006 0.000 0.216 163 A C 2.241 179.793 177.584 -0.053 0.000 1.181 163 A CA 1.391 53.363 52.037 -0.108 0.000 0.620 163 A CB -0.464 18.489 19.000 -0.080 0.000 0.819 163 A HN 0.544 nan 8.150 nan 0.000 0.442 164 R N -1.185 119.274 120.500 -0.068 0.000 2.091 164 R HA -0.113 4.230 4.340 0.006 0.000 0.238 164 R C 2.113 178.435 176.300 0.037 0.000 1.136 164 R CA 1.592 57.685 56.100 -0.011 0.000 0.959 164 R CB -0.375 29.913 30.300 -0.020 0.000 0.856 164 R HN 0.426 nan 8.270 nan 0.000 0.437 165 M N 0.157 119.751 119.600 -0.010 0.000 2.175 165 M HA -0.115 4.369 4.480 0.006 0.000 0.264 165 M C 2.249 178.589 176.300 0.066 0.000 1.063 165 M CA 1.115 56.446 55.300 0.052 0.000 1.119 165 M CB -0.811 31.849 32.600 0.100 0.000 1.377 165 M HN 0.128 nan 8.290 nan 0.000 0.415 166 L N -0.525 120.715 121.223 0.028 0.000 2.056 166 L HA -0.174 4.169 4.340 0.006 0.000 0.207 166 L C 2.482 179.378 176.870 0.043 0.000 1.078 166 L CA 2.010 56.871 54.840 0.034 0.000 0.749 166 L CB -0.946 41.110 42.059 -0.005 0.000 0.901 166 L HN 0.354 nan 8.230 nan 0.000 0.433 167 H N -0.889 118.166 119.070 -0.026 0.000 2.357 167 H HA -0.043 4.517 4.556 0.008 0.000 0.301 167 H C 2.121 177.442 175.328 -0.013 0.000 1.082 167 H CA 1.634 57.659 56.048 -0.039 0.000 1.342 167 H CB 0.052 29.781 29.762 -0.055 0.000 1.389 167 H HN 0.408 nan 8.280 nan 0.000 0.511 168 A N -0.513 122.402 122.820 0.157 0.000 1.908 168 A HA -0.207 4.117 4.320 0.006 0.000 0.218 168 A C 2.445 180.068 177.584 0.064 0.000 1.181 168 A CA 2.144 54.251 52.037 0.117 0.000 0.627 168 A CB -1.093 17.975 19.000 0.114 0.000 0.818 168 A HN 0.565 nan 8.150 nan 0.000 0.445 169 T N -0.351 114.240 114.554 0.062 0.000 2.684 169 T HA -0.134 4.219 4.350 0.006 0.000 0.267 169 T C 1.883 176.633 174.700 0.083 0.000 1.036 169 T CA 1.641 63.783 62.100 0.070 0.000 1.148 169 T CB -0.498 68.419 68.868 0.082 0.000 0.863 169 T HN 0.160 nan 8.240 nan 0.000 0.436 170 V N 1.229 121.173 119.914 0.050 0.000 2.295 170 V HA -0.111 4.013 4.120 0.006 0.000 0.246 170 V C 2.434 178.553 176.094 0.041 0.000 1.049 170 V CA 1.286 63.641 62.300 0.091 0.000 1.024 170 V CB -0.636 31.100 31.823 -0.145 0.000 0.648 170 V HN 0.291 nan 8.190 nan 0.000 0.447 171 L N 1.070 122.248 121.223 -0.075 0.000 2.046 171 L HA -0.060 4.284 4.340 0.006 0.000 0.208 171 L C 2.364 179.341 176.870 0.179 0.000 1.077 171 L CA 2.347 57.206 54.840 0.031 0.000 0.747 171 L CB -1.275 40.806 42.059 0.036 0.000 0.896 171 L HN 0.318 nan 8.230 nan 0.000 0.432 172 G N -1.841 107.030 108.800 0.118 0.000 2.408 172 G HA2 -0.139 3.824 3.960 0.006 0.000 0.217 172 G HA3 -0.139 3.824 3.960 0.006 0.000 0.217 172 G C 1.533 176.480 174.900 0.078 0.000 1.150 172 G CA 0.884 46.049 45.100 0.108 0.000 0.776 172 G HN 0.305 nan 8.290 nan 0.000 0.542 173 V N 0.952 120.896 119.914 0.049 0.000 2.307 173 V HA -0.091 4.032 4.120 0.006 0.000 0.245 173 V C 2.895 178.975 176.094 -0.023 0.000 1.045 173 V CA 1.271 63.546 62.300 -0.042 0.000 1.024 173 V CB -0.478 31.228 31.823 -0.195 0.000 0.651 173 V HN 0.323 nan 8.190 nan 0.000 0.449 174 L N -0.671 120.582 121.223 0.049 0.000 1.989 174 L HA -0.256 4.088 4.340 0.006 0.000 0.211 174 L C 2.570 179.394 176.870 -0.076 0.000 1.071 174 L CA 2.139 56.969 54.840 -0.015 0.000 0.749 174 L CB -0.798 41.220 42.059 -0.070 0.000 0.890 174 L HN 0.397 nan 8.230 nan 0.000 0.431 175 H N -0.920 118.159 119.070 0.016 0.000 2.389 175 H HA -0.095 4.465 4.556 0.007 0.000 0.299 175 H C 2.229 177.558 175.328 0.002 0.000 1.081 175 H CA 1.349 57.407 56.048 0.018 0.000 1.345 175 H CB -0.279 29.504 29.762 0.035 0.000 1.393 175 H HN 0.335 nan 8.280 nan 0.000 0.520 176 G N -0.082 108.779 108.800 0.101 0.000 2.408 176 G HA2 -0.231 3.733 3.960 0.006 0.000 0.217 176 G HA3 -0.231 3.733 3.960 0.006 0.000 0.217 176 G C 1.867 176.770 174.900 0.005 0.000 1.150 176 G CA 0.705 45.830 45.100 0.042 0.000 0.776 176 G HN 0.501 nan 8.290 nan 0.000 0.542 177 A N 0.499 123.305 122.820 -0.023 0.000 1.930 177 A HA 0.074 4.398 4.320 0.006 0.000 0.217 177 A C 2.314 179.881 177.584 -0.028 0.000 1.175 177 A CA 1.764 53.775 52.037 -0.042 0.000 0.627 177 A CB -0.381 18.575 19.000 -0.073 0.000 0.815 177 A HN 0.399 nan 8.150 nan 0.000 0.443 178 M N -0.288 119.295 119.600 -0.027 0.000 2.108 178 M HA -0.143 4.341 4.480 0.006 0.000 0.261 178 M C 1.851 178.153 176.300 0.003 0.000 1.066 178 M CA 1.993 57.279 55.300 -0.023 0.000 1.107 178 M CB -0.169 32.404 32.600 -0.044 0.000 1.356 178 M HN 0.213 nan 8.290 nan 0.000 0.406 179 V N -0.568 119.359 119.914 0.023 0.000 2.379 179 V HA -0.067 4.057 4.120 0.006 0.000 0.245 179 V C 0.961 177.060 176.094 0.009 0.000 1.044 179 V CA 1.217 63.532 62.300 0.024 0.000 1.036 179 V CB -0.279 31.567 31.823 0.038 0.000 0.664 179 V HN 0.436 nan 8.190 nan 0.000 0.453 180 E N -0.870 119.331 120.200 0.002 0.000 2.738 180 E HA 0.197 4.550 4.350 0.006 0.000 0.347 180 E C -2.239 174.352 176.600 -0.015 0.000 1.077 180 E CA -1.350 55.047 56.400 -0.005 0.000 0.755 180 E CB 1.747 31.445 29.700 -0.003 0.000 1.576 180 E HN 0.186 nan 8.360 nan 0.000 0.379 181 P HA -0.118 nan 4.420 nan 0.000 0.221 181 P C 0.754 178.038 177.300 -0.027 0.000 1.145 181 P CA 0.822 63.905 63.100 -0.028 0.000 0.795 181 P CB 0.553 32.238 31.700 -0.026 0.000 0.775 182 E N -0.545 119.644 120.200 -0.020 0.000 2.418 182 E HA 0.013 4.367 4.350 0.006 0.000 0.197 182 E C 1.794 178.382 176.600 -0.020 0.000 1.026 182 E CA 0.622 57.011 56.400 -0.018 0.000 0.862 182 E CB -0.203 29.489 29.700 -0.013 0.000 0.799 182 E HN 0.417 nan 8.360 nan 0.000 0.518 183 L N -0.972 120.238 121.223 -0.021 0.000 2.701 183 L HA 0.289 4.633 4.340 0.006 0.000 0.238 183 L C 0.488 177.340 176.870 -0.031 0.000 1.106 183 L CA -0.125 54.702 54.840 -0.021 0.000 0.898 183 L CB 0.510 42.560 42.059 -0.014 0.000 1.188 183 L HN -0.020 nan 8.230 nan 0.000 0.508 184 M N 0.555 120.131 119.600 -0.041 0.000 2.150 184 M HA 0.282 4.766 4.480 0.006 0.000 0.255 184 M C -1.594 174.655 176.300 -0.085 0.000 0.963 184 M CA -0.293 54.969 55.300 -0.063 0.000 1.033 184 M CB 1.327 33.893 32.600 -0.058 0.000 2.007 184 M HN -0.126 nan 8.290 nan 0.000 0.462 185 D N 3.931 124.272 120.400 -0.098 0.000 2.317 185 D HA 0.120 4.763 4.640 0.006 0.000 0.234 185 D C 0.689 176.886 176.300 -0.172 0.000 1.112 185 D CA -0.292 53.645 54.000 -0.104 0.000 0.840 185 D CB 1.297 42.052 40.800 -0.076 0.000 1.078 185 D HN 0.645 nan 8.370 nan 0.000 0.486 186 L N 5.317 126.432 121.223 -0.179 0.000 2.013 186 L HA -0.209 4.134 4.340 0.006 0.000 0.212 186 L C 2.294 178.965 176.870 -0.330 0.000 1.073 186 L CA 1.903 56.569 54.840 -0.291 0.000 0.753 186 L CB -0.419 41.562 42.059 -0.129 0.000 0.890 186 L HN 0.481 nan 8.230 nan 0.000 0.432 187 K N -1.480 118.834 120.400 -0.143 0.000 2.044 187 K HA -0.084 4.240 4.320 0.006 0.000 0.204 187 K C 2.214 178.756 176.600 -0.096 0.000 1.049 187 K CA 1.110 57.351 56.287 -0.077 0.000 0.945 187 K CB -0.084 32.411 32.500 -0.009 0.000 0.724 187 K HN 0.221 nan 8.250 nan 0.000 0.440 188 R N 0.822 121.265 120.500 -0.095 0.000 2.055 188 R HA -0.042 4.302 4.340 0.006 0.000 0.226 188 R C 1.878 178.120 176.300 -0.097 0.000 1.135 188 R CA 1.390 57.448 56.100 -0.070 0.000 0.959 188 R CB -0.041 30.230 30.300 -0.048 0.000 0.854 188 R HN 0.159 nan 8.270 nan 0.000 0.431 189 D N -0.361 119.955 120.400 -0.141 0.000 2.183 189 D HA -0.053 4.590 4.640 0.006 0.000 0.203 189 D C 1.844 178.004 176.300 -0.234 0.000 0.969 189 D CA 1.280 55.188 54.000 -0.152 0.000 0.842 189 D CB -0.266 40.452 40.800 -0.137 0.000 0.957 189 D HN 0.368 nan 8.370 nan 0.000 0.484 190 G N 1.153 109.687 108.800 -0.443 0.000 2.446 190 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 190 G HA3 -0.276 3.688 3.960 0.006 0.000 0.217 190 G C 1.602 176.381 174.900 -0.202 0.000 1.168 190 G CA 0.634 45.276 45.100 -0.763 0.000 0.771 190 G HN 0.192 nan 8.290 nan 0.000 0.551 191 M N -0.247 119.297 119.600 -0.092 0.000 2.132 191 M HA 0.130 4.614 4.480 0.006 0.000 0.263 191 M C 2.504 178.818 176.300 0.023 0.000 1.065 191 M CA 1.061 56.376 55.300 0.024 0.000 1.122 191 M CB -0.153 32.465 32.600 0.029 0.000 1.365 191 M HN 0.202 nan 8.290 nan 0.000 0.411 192 L N -0.105 121.113 121.223 -0.008 0.000 2.012 192 L HA -0.216 4.128 4.340 0.006 0.000 0.210 192 L C 2.703 179.587 176.870 0.024 0.000 1.073 192 L CA 1.495 56.341 54.840 0.011 0.000 0.748 192 L CB -0.883 41.171 42.059 -0.009 0.000 0.891 192 L HN 0.404 nan 8.230 nan 0.000 0.431 193 A N -0.182 122.639 122.820 0.001 0.000 1.873 193 A HA -0.163 4.161 4.320 0.006 0.000 0.215 193 A C 2.225 179.848 177.584 0.065 0.000 1.186 193 A CA 1.344 53.396 52.037 0.026 0.000 0.616 193 A CB -0.710 18.290 19.000 0.001 0.000 0.823 193 A HN 0.344 nan 8.150 nan 0.000 0.442 194 L N -0.416 120.857 121.223 0.084 0.000 2.012 194 L HA -0.229 4.115 4.340 0.006 0.000 0.210 194 L C 2.128 179.034 176.870 0.060 0.000 1.073 194 L CA 1.639 56.529 54.840 0.083 0.000 0.748 194 L CB -0.638 41.477 42.059 0.094 0.000 0.891 194 L HN 0.304 nan 8.230 nan 0.000 0.431 195 D N -0.651 119.802 120.400 0.089 0.000 2.144 195 D HA -0.216 4.427 4.640 0.006 0.000 0.199 195 D C 2.121 178.538 176.300 0.194 0.000 0.984 195 D CA 1.105 55.216 54.000 0.186 0.000 0.834 195 D CB -0.076 40.850 40.800 0.209 0.000 0.955 195 D HN 0.282 nan 8.370 nan 0.000 0.465 196 M N 0.183 119.857 119.600 0.122 0.000 2.099 196 M HA -0.166 4.318 4.480 0.006 0.000 0.262 196 M C 1.759 178.127 176.300 0.114 0.000 1.067 196 M CA 1.376 56.735 55.300 0.098 0.000 1.124 196 M CB -0.071 32.568 32.600 0.066 0.000 1.353 196 M HN -0.097 nan 8.290 nan 0.000 0.410 197 T N 1.473 116.102 114.554 0.125 0.000 2.812 197 T HA -0.056 4.298 4.350 0.006 0.000 0.264 197 T C 1.784 176.620 174.700 0.228 0.000 1.042 197 T CA 1.242 63.442 62.100 0.167 0.000 1.140 197 T CB -0.316 68.640 68.868 0.147 0.000 0.870 197 T HN 0.354 nan 8.240 nan 0.000 0.445 198 L N 0.951 122.284 121.223 0.183 0.000 2.012 198 L HA -0.118 4.225 4.340 0.006 0.000 0.210 198 L C 3.024 180.081 176.870 0.312 0.000 1.073 198 L CA 1.321 56.290 54.840 0.215 0.000 0.748 198 L CB -0.667 41.409 42.059 0.028 0.000 0.891 198 L HN 0.238 nan 8.230 nan 0.000 0.431 199 A N -0.134 122.866 122.820 0.300 0.000 2.024 199 A HA -0.184 4.140 4.320 0.006 0.000 0.220 199 A C 2.471 180.091 177.584 0.061 0.000 1.164 199 A CA 1.648 53.794 52.037 0.182 0.000 0.643 199 A CB -0.631 18.439 19.000 0.116 0.000 0.806 199 A HN 0.440 nan 8.150 nan 0.000 0.451 200 A N -2.106 120.723 122.820 0.016 0.000 2.015 200 A HA 0.038 4.362 4.320 0.006 0.000 0.219 200 A C 1.793 179.120 177.584 -0.428 0.000 1.163 200 A CA 1.508 53.406 52.037 -0.231 0.000 0.646 200 A CB -0.441 18.358 19.000 -0.334 0.000 0.806 200 A HN 0.625 nan 8.150 nan 0.000 0.448 201 Y N -2.125 118.218 120.300 0.072 0.000 2.430 201 Y HA 0.312 4.865 4.550 0.005 0.000 0.254 201 Y C 0.319 176.264 175.900 0.075 0.000 1.088 201 Y CA -0.382 57.755 58.100 0.062 0.000 1.267 201 Y CB 0.711 39.203 38.460 0.052 0.000 1.204 201 Y HN -0.032 nan 8.280 nan 0.000 0.515 202 V N 1.643 121.693 119.914 0.227 0.000 2.547 202 V HA 0.225 4.349 4.120 0.006 0.000 0.299 202 V C -0.014 176.155 176.094 0.124 0.000 1.040 202 V CA -1.659 60.769 62.300 0.212 0.000 0.913 202 V CB 1.643 33.677 31.823 0.353 0.000 0.992 202 V HN 0.030 nan 8.190 nan 0.000 0.449 203 K N 2.133 122.585 120.400 0.087 0.000 2.380 203 K HA 0.125 4.448 4.320 0.006 0.000 0.267 203 K C -0.322 176.264 176.600 -0.023 0.000 0.990 203 K CA -0.436 55.868 56.287 0.028 0.000 0.946 203 K CB 0.300 32.815 32.500 0.025 0.000 0.937 203 K HN 0.615 nan 8.250 nan 0.000 0.491 204 D N 0.490 120.857 120.400 -0.056 0.000 2.472 204 D HA 0.041 4.684 4.640 0.006 0.000 0.237 204 D C 1.232 177.468 176.300 -0.107 0.000 1.141 204 D CA 1.255 55.188 54.000 -0.112 0.000 0.875 204 D CB 0.859 41.608 40.800 -0.085 0.000 1.192 204 D HN 0.789 nan 8.370 nan 0.000 0.450 205 G N 0.666 109.367 108.800 -0.164 0.000 2.176 205 G HA2 -0.306 3.658 3.960 0.006 0.000 0.253 205 G HA3 -0.306 3.658 3.960 0.006 0.000 0.253 205 G C 1.093 175.951 174.900 -0.069 0.000 0.979 205 G CA 0.262 45.296 45.100 -0.110 0.000 0.641 205 G HN 0.436 nan 8.290 nan 0.000 0.530 206 V N -0.221 119.654 119.914 -0.064 0.000 2.535 206 V HA 0.391 4.515 4.120 0.006 0.000 0.246 206 V C 1.098 177.311 176.094 0.199 0.000 1.045 206 V CA 2.190 64.538 62.300 0.081 0.000 1.058 206 V CB -0.583 31.340 31.823 0.168 0.000 0.689 206 V HN 0.812 nan 8.190 nan 0.000 0.461 207 F N -3.085 116.907 119.950 0.069 0.000 2.650 207 F HA 0.785 5.315 4.527 0.004 0.000 0.320 207 F C -0.925 174.918 175.800 0.072 0.000 1.091 207 F CA -1.484 56.577 58.000 0.102 0.000 0.962 207 F CB 1.256 40.320 39.000 0.107 0.000 1.363 207 F HN -0.380 nan 8.300 nan 0.000 0.482 208 V N 2.729 122.784 119.914 0.235 0.000 2.368 208 V HA 0.375 4.499 4.120 0.006 0.000 0.266 208 V C -2.176 174.052 176.094 0.224 0.000 1.045 208 V CA -1.567 60.798 62.300 0.108 0.000 0.899 208 V CB 0.438 32.333 31.823 0.120 0.000 1.006 208 V HN 0.576 nan 8.190 nan 0.000 0.470 209 P HA 0.367 nan 4.420 nan 0.000 0.274 209 P C 1.025 178.409 177.300 0.140 0.000 1.237 209 P CA 0.629 63.860 63.100 0.217 0.000 0.793 209 P CB 0.934 32.684 31.700 0.084 0.000 0.977 210 G N -0.099 108.782 108.800 0.136 0.000 2.205 210 G HA2 -0.202 3.762 3.960 0.006 0.000 0.261 210 G HA3 -0.202 3.762 3.960 0.006 0.000 0.261 210 G C 0.266 175.212 174.900 0.077 0.000 0.980 210 G CA 0.596 45.746 45.100 0.083 0.000 0.632 210 G HN 0.917 nan 8.290 nan 0.000 0.533 211 T N -2.272 112.339 114.554 0.095 0.000 2.924 211 T HA 0.707 5.061 4.350 0.006 0.000 0.291 211 T C -0.159 174.589 174.700 0.080 0.000 1.045 211 T CA -0.350 61.800 62.100 0.082 0.000 1.015 211 T CB 2.698 71.617 68.868 0.085 0.000 1.103 211 T HN 0.768 nan 8.240 nan 0.000 0.496 212 V N 4.236 124.199 119.914 0.082 0.000 2.488 212 V HA 0.381 4.505 4.120 0.006 0.000 0.277 212 V C -1.613 174.554 176.094 0.121 0.000 1.046 212 V CA -1.201 61.157 62.300 0.096 0.000 0.986 212 V CB 0.426 32.323 31.823 0.123 0.000 0.989 212 V HN 0.857 nan 8.190 nan 0.000 0.475 213 P HA 0.317 nan 4.420 nan 0.000 0.278 213 P C -0.252 177.203 177.300 0.257 0.000 1.266 213 P CA -0.699 62.484 63.100 0.138 0.000 0.807 213 P CB 0.710 32.373 31.700 -0.061 0.000 1.094 214 E N 0.594 120.932 120.200 0.229 0.000 2.422 214 E HA 0.122 4.475 4.350 0.006 0.000 0.260 214 E C -1.948 174.801 176.600 0.248 0.000 1.108 214 E CA -1.141 55.373 56.400 0.189 0.000 0.943 214 E CB -0.965 28.823 29.700 0.148 0.000 0.961 214 E HN 0.342 nan 8.360 nan 0.000 0.443 215 P HA 0.080 nan 4.420 nan 0.000 0.271 215 P C 0.112 177.480 177.300 0.114 0.000 1.216 215 P CA 0.035 63.170 63.100 0.058 0.000 0.776 215 P CB 0.489 32.149 31.700 -0.066 0.000 0.881 216 L N 0.000 121.299 121.223 0.127 0.000 2.949 216 L HA 0.000 4.344 4.340 0.006 0.000 0.249 216 L CA 0.000 54.897 54.840 0.095 0.000 0.813 216 L CB 0.000 42.107 42.059 0.079 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502