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 2gl8_1_B DATA FIRST_RESID 11 DATA SEQUENCE DMPVERILEA ELAVEXXXXX XXXXXXXXXX XXXXXXXXXA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSD LTLEDQVILL RAGWNELLIA SFSHRSVSVQ DGILLATGLH DATA SEQUENCE VHRSSAHSAG VGSIFDRVLT ELVSKMKDMQ MDKSELGCLR AIVLFNPDAK DATA SEQUENCE GLSNPSEVET LREKVYATLE AYTKQKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPI 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.401 176.300 0.169 0.000 2.045 11 D CA 0.000 54.071 54.000 0.119 0.000 0.868 11 D CB 0.000 40.835 40.800 0.058 0.000 0.688 12 M N 1.570 121.217 119.600 0.078 0.000 2.389 12 M HA 0.449 4.930 4.480 0.002 0.000 0.206 12 M C -2.866 173.452 176.300 0.029 0.000 0.976 12 M CA -1.782 53.557 55.300 0.066 0.000 0.648 12 M CB 1.540 34.181 32.600 0.068 0.000 1.474 12 M HN -0.332 nan 8.290 nan 0.000 0.398 13 P HA 0.160 nan 4.420 nan 0.000 0.275 13 P C 0.922 178.218 177.300 -0.007 0.000 1.227 13 P CA -0.449 62.653 63.100 0.003 0.000 0.781 13 P CB 0.795 32.491 31.700 -0.007 0.000 0.906 14 V N 1.779 121.693 119.914 0.000 0.000 2.594 14 V HA -0.232 3.889 4.120 0.002 0.000 0.253 14 V C 1.699 177.765 176.094 -0.047 0.000 1.069 14 V CA 1.753 64.033 62.300 -0.033 0.000 1.082 14 V CB -1.490 30.316 31.823 -0.028 0.000 0.680 14 V HN 0.475 nan 8.190 nan 0.000 0.469 15 E N 0.206 120.393 120.200 -0.022 0.000 2.152 15 E HA -0.078 4.274 4.350 0.002 0.000 0.192 15 E C 2.444 179.021 176.600 -0.037 0.000 0.983 15 E CA 0.680 57.067 56.400 -0.021 0.000 0.818 15 E CB -0.230 29.467 29.700 -0.005 0.000 0.758 15 E HN 0.519 nan 8.360 nan 0.000 0.467 16 R N 0.312 120.784 120.500 -0.048 0.000 2.075 16 R HA -0.035 4.307 4.340 0.002 0.000 0.232 16 R C 2.319 178.562 176.300 -0.094 0.000 1.126 16 R CA 1.133 57.190 56.100 -0.072 0.000 0.963 16 R CB -0.360 29.891 30.300 -0.082 0.000 0.858 16 R HN 0.246 nan 8.270 nan 0.000 0.435 17 I N 0.914 121.433 120.570 -0.086 0.000 2.252 17 I HA -0.259 3.913 4.170 0.002 0.000 0.245 17 I C 2.542 178.625 176.117 -0.057 0.000 1.102 17 I CA 0.963 62.208 61.300 -0.092 0.000 1.385 17 I CB -0.242 37.722 38.000 -0.060 0.000 1.064 17 I HN 0.157 nan 8.210 nan 0.000 0.414 18 L N 0.740 121.927 121.223 -0.059 0.000 2.046 18 L HA -0.239 4.102 4.340 0.002 0.000 0.208 18 L C 2.448 179.307 176.870 -0.018 0.000 1.077 18 L CA 1.763 56.578 54.840 -0.042 0.000 0.747 18 L CB -0.226 41.805 42.059 -0.047 0.000 0.896 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 E N -0.512 119.669 120.200 -0.032 0.000 2.204 19 E HA -0.186 4.165 4.350 0.002 0.000 0.194 19 E C 2.098 178.679 176.600 -0.031 0.000 0.989 19 E CA 0.913 57.296 56.400 -0.028 0.000 0.824 19 E CB -0.058 29.618 29.700 -0.040 0.000 0.756 19 E HN 0.593 nan 8.360 nan 0.000 0.477 20 A N 1.290 124.072 122.820 -0.063 0.000 1.929 20 A HA -0.165 4.156 4.320 0.002 0.000 0.216 20 A C 1.952 179.620 177.584 0.141 0.000 1.176 20 A CA 0.977 52.962 52.037 -0.087 0.000 0.628 20 A CB -0.121 18.648 19.000 -0.385 0.000 0.816 20 A HN 0.042 nan 8.150 nan 0.000 0.444 21 E N 0.130 120.431 120.200 0.168 0.000 2.106 21 E HA -0.103 4.249 4.350 0.002 0.000 0.192 21 E C 2.025 178.678 176.600 0.088 0.000 0.984 21 E CA 0.874 57.376 56.400 0.170 0.000 0.806 21 E CB -0.310 29.440 29.700 0.083 0.000 0.750 21 E HN 0.670 nan 8.360 nan 0.000 0.458 22 L N 0.188 121.444 121.223 0.056 0.000 2.131 22 L HA -0.016 4.325 4.340 0.002 0.000 0.206 22 L C 2.561 179.455 176.870 0.040 0.000 1.087 22 L CA 0.731 55.595 54.840 0.040 0.000 0.767 22 L CB -0.538 41.537 42.059 0.027 0.000 0.917 22 L HN 0.029 nan 8.230 nan 0.000 0.441 23 A N 0.523 123.365 122.820 0.037 0.000 1.917 23 A HA -0.206 4.116 4.320 0.002 0.000 0.219 23 A C 2.091 179.701 177.584 0.043 0.000 1.182 23 A CA 2.294 54.349 52.037 0.030 0.000 0.633 23 A CB -0.900 18.107 19.000 0.010 0.000 0.819 23 A HN 0.356 nan 8.150 nan 0.000 0.448 24 V N -2.312 117.638 119.914 0.061 0.000 3.649 24 V HA 0.210 4.331 4.120 0.002 0.000 0.275 24 V C 0.686 176.810 176.094 0.050 0.000 1.281 24 V CA 0.600 62.935 62.300 0.059 0.000 1.143 24 V CB -0.761 31.106 31.823 0.073 0.000 0.892 24 V HN 0.538 nan 8.190 nan 0.000 0.441 51 A N 0.927 123.747 122.820 -0.000 0.000 0.850 51 A HA 0.641 4.963 4.320 0.002 0.000 0.191 51 A C -0.473 177.102 177.584 -0.015 0.000 0.826 51 A CA 1.173 53.205 52.037 -0.010 0.000 0.488 51 A CB -0.751 nan 19.000 nan 0.000 0.475 51 A HN 2.407 nan 8.150 nan 0.000 0.325 52 D N -0.045 120.344 120.400 -0.018 0.000 2.912 52 D HA 0.910 5.551 4.640 0.002 0.000 0.170 52 D C 1.182 177.469 176.300 -0.021 0.000 1.484 52 D CA 2.382 56.369 54.000 -0.022 0.000 1.542 52 D CB -0.546 nan 40.800 nan 0.000 1.344 52 D HN 2.254 nan 8.370 nan 0.000 0.222 53 K N -2.840 117.549 120.400 -0.017 0.000 1.590 53 K HA 0.427 4.749 4.320 0.002 0.000 0.192 53 K C 1.508 178.133 176.600 0.040 0.000 2.413 53 K CA 1.837 58.118 56.287 -0.009 0.000 1.241 53 K CB -1.787 nan 32.500 nan 0.000 2.675 53 K HN 1.793 nan 8.250 nan 0.000 0.314 54 Q N 0.197 120.032 119.800 0.059 0.000 2.263 54 Q HA 0.844 5.185 4.340 0.002 0.000 0.289 54 Q C 1.423 177.480 176.000 0.095 0.000 1.061 54 Q CA 2.118 58.006 55.803 0.141 0.000 0.927 54 Q CB -0.447 28.363 28.738 0.120 0.000 1.154 54 Q HN 2.530 nan 8.270 nan 0.000 0.378 55 L N 0.122 121.413 121.223 0.113 0.000 1.539 55 L HA -0.053 4.288 4.340 0.002 0.000 0.501 55 L C 1.804 178.733 176.870 0.099 0.000 0.756 55 L CA 1.631 56.502 54.840 0.052 0.000 2.673 55 L CB -2.474 nan 42.059 nan 0.000 1.028 55 L HN 1.539 nan 8.230 nan 0.000 0.619 56 F N 1.756 121.702 119.950 -0.007 0.000 2.202 56 F HA -0.011 4.518 4.527 0.003 0.000 0.301 56 F C 2.314 178.132 175.800 0.030 0.000 1.082 56 F CA 3.165 61.172 58.000 0.012 0.000 1.313 56 F CB -0.111 38.893 39.000 0.007 0.000 1.024 56 F HN 0.565 nan 8.300 nan 0.000 0.495 57 T N -0.622 113.952 114.554 0.033 0.000 3.085 57 T HA -0.084 4.267 4.350 0.002 0.000 0.263 57 T C 1.738 176.402 174.700 -0.059 0.000 1.127 57 T CA 1.076 63.124 62.100 -0.086 0.000 1.103 57 T CB -0.437 68.486 68.868 0.091 0.000 0.921 57 T HN 0.421 nan 8.240 nan 0.000 0.510 58 L N 0.528 121.735 121.223 -0.026 0.000 2.127 58 L HA 0.268 4.610 4.340 0.002 0.000 0.203 58 L C 2.519 179.417 176.870 0.047 0.000 1.080 58 L CA 1.019 55.869 54.840 0.017 0.000 0.768 58 L CB -0.342 41.726 42.059 0.015 0.000 0.924 58 L HN 0.099 nan 8.230 nan 0.000 0.444 59 V N 0.028 119.918 119.914 -0.039 0.000 2.343 59 V HA -0.226 3.895 4.120 0.002 0.000 0.247 59 V C 2.583 178.595 176.094 -0.137 0.000 1.051 59 V CA 1.760 64.024 62.300 -0.060 0.000 1.036 59 V CB -0.649 31.155 31.823 -0.032 0.000 0.654 59 V HN 0.452 nan 8.190 nan 0.000 0.451 60 E N -1.147 118.887 120.200 -0.275 0.000 2.204 60 E HA -0.247 4.104 4.350 0.002 0.000 0.195 60 E C 1.753 178.274 176.600 -0.132 0.000 0.990 60 E CA 1.372 57.603 56.400 -0.281 0.000 0.821 60 E CB -0.268 29.135 29.700 -0.495 0.000 0.750 60 E HN 0.850 nan 8.360 nan 0.000 0.477 61 W N 1.660 122.810 121.300 -0.250 0.000 2.378 61 W HA -0.098 4.562 4.660 -0.000 0.000 0.313 61 W C 2.432 178.783 176.519 -0.280 0.000 1.197 61 W CA 2.253 59.464 57.345 -0.223 0.000 1.304 61 W CB -0.499 28.838 29.460 -0.204 0.000 1.148 61 W HN 0.021 nan 8.180 nan 0.000 0.494 62 A N 0.749 123.360 122.820 -0.349 0.000 1.908 62 A HA -0.256 4.065 4.320 0.002 0.000 0.218 62 A C 1.894 179.030 177.584 -0.745 0.000 1.181 62 A CA 2.222 53.690 52.037 -0.950 0.000 0.627 62 A CB -0.854 17.517 19.000 -1.049 0.000 0.818 62 A HN 0.408 nan 8.150 nan 0.000 0.445 63 K N -0.847 119.366 120.400 -0.312 0.000 2.280 63 K HA -0.071 4.251 4.320 0.002 0.000 0.202 63 K C 1.816 178.341 176.600 -0.125 0.000 1.047 63 K CA 1.221 57.475 56.287 -0.054 0.000 0.942 63 K CB -0.083 32.403 32.500 -0.024 0.000 0.739 63 K HN 0.422 nan 8.250 nan 0.000 0.457 64 R N 0.107 120.440 120.500 -0.278 0.000 2.334 64 R HA 0.155 4.497 4.340 0.002 0.000 0.216 64 R C -0.141 175.965 176.300 -0.323 0.000 0.905 64 R CA -0.096 55.851 56.100 -0.256 0.000 1.064 64 R CB 0.466 30.624 30.300 -0.236 0.000 1.046 64 R HN 0.016 nan 8.270 nan 0.000 0.508 65 I N 3.319 123.622 120.570 -0.445 0.000 2.396 65 I HA 0.168 4.339 4.170 0.002 0.000 0.289 65 I C -2.132 173.927 176.117 -0.098 0.000 1.056 65 I CA -3.089 57.982 61.300 -0.382 0.000 1.365 65 I CB 0.476 38.071 38.000 -0.674 0.000 1.407 65 I HN -0.301 nan 8.210 nan 0.000 0.509 66 P HA -0.051 nan 4.420 nan 0.000 0.263 66 P C 0.315 177.609 177.300 -0.010 0.000 1.175 66 P CA 0.766 63.757 63.100 -0.181 0.000 0.761 66 P CB 0.127 31.691 31.700 -0.228 0.000 0.794 67 H N -0.493 118.629 119.070 0.086 0.000 4.158 67 H HA -0.237 4.321 4.556 0.003 0.000 0.150 67 H C 1.139 176.550 175.328 0.138 0.000 0.823 67 H CA 1.385 57.469 56.048 0.059 0.000 1.252 67 H CB -2.105 27.637 29.762 -0.035 0.000 0.889 67 H HN 0.488 nan 8.280 nan 0.000 0.437 68 F N 2.018 122.109 119.950 0.234 0.000 2.102 68 F HA -0.133 4.394 4.527 0.000 0.000 0.298 68 F C 2.352 178.218 175.800 0.109 0.000 1.105 68 F CA 2.055 60.203 58.000 0.245 0.000 1.239 68 F CB -0.149 38.910 39.000 0.099 0.000 0.991 68 F HN 0.051 nan 8.300 nan 0.000 0.474 69 S N -0.097 115.669 115.700 0.111 0.000 2.474 69 S HA -0.147 4.324 4.470 0.002 0.000 0.235 69 S C 0.836 175.397 174.600 -0.064 0.000 0.997 69 S CA 1.203 59.398 58.200 -0.008 0.000 0.949 69 S CB -0.651 62.590 63.200 0.067 0.000 0.766 69 S HN 0.655 nan 8.310 nan 0.000 0.517 70 D N 0.436 120.819 120.400 -0.029 0.000 2.358 70 D HA 0.212 4.853 4.640 0.002 0.000 0.224 70 D C 0.050 176.310 176.300 -0.067 0.000 1.123 70 D CA -0.141 53.840 54.000 -0.031 0.000 0.833 70 D CB -0.187 40.622 40.800 0.014 0.000 0.946 70 D HN 0.259 nan 8.370 nan 0.000 0.505 71 L N 1.215 122.357 121.223 -0.136 0.000 2.436 71 L HA 0.256 4.598 4.340 0.002 0.000 0.265 71 L C 1.134 177.912 176.870 -0.153 0.000 1.168 71 L CA -0.825 53.920 54.840 -0.159 0.000 0.815 71 L CB 0.724 42.638 42.059 -0.240 0.000 1.109 71 L HN 0.101 nan 8.230 nan 0.000 0.462 72 T N -0.794 113.696 114.554 -0.107 0.000 2.939 72 T HA -0.030 4.321 4.350 0.002 0.000 0.319 72 T C 1.020 175.660 174.700 -0.100 0.000 1.082 72 T CA -0.511 61.541 62.100 -0.082 0.000 1.133 72 T CB 0.659 69.496 68.868 -0.052 0.000 1.019 72 T HN 0.461 nan 8.240 nan 0.000 0.548 73 L N 2.634 123.816 121.223 -0.068 0.000 2.079 73 L HA 0.043 4.385 4.340 0.002 0.000 0.210 73 L C 3.072 179.922 176.870 -0.032 0.000 1.081 73 L CA 2.674 57.482 54.840 -0.053 0.000 0.752 73 L CB -1.567 40.478 42.059 -0.023 0.000 0.896 73 L HN 1.062 nan 8.230 nan 0.000 0.433 74 E N -0.987 119.200 120.200 -0.021 0.000 2.058 74 E HA -0.261 4.090 4.350 0.002 0.000 0.194 74 E C 1.891 178.494 176.600 0.005 0.000 0.997 74 E CA 1.772 58.171 56.400 -0.001 0.000 0.801 74 E CB -0.887 28.813 29.700 -0.000 0.000 0.746 74 E HN 0.625 nan 8.360 nan 0.000 0.450 75 D N -0.292 120.098 120.400 -0.016 0.000 2.277 75 D HA -0.055 4.587 4.640 0.002 0.000 0.208 75 D C 2.140 178.440 176.300 0.000 0.000 0.962 75 D CA 0.845 54.845 54.000 -0.001 0.000 0.865 75 D CB -0.115 40.678 40.800 -0.012 0.000 0.939 75 D HN 0.585 nan 8.370 nan 0.000 0.510 76 Q N 0.380 120.128 119.800 -0.086 0.000 2.020 76 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 76 Q C 2.408 178.510 176.000 0.170 0.000 0.982 76 Q CA 0.983 56.731 55.803 -0.093 0.000 0.838 76 Q CB -0.054 28.508 28.738 -0.293 0.000 0.899 76 Q HN 0.123 nan 8.270 nan 0.000 0.423 77 V N 1.367 121.346 119.914 0.109 0.000 2.282 77 V HA -0.313 3.809 4.120 0.002 0.000 0.249 77 V C 2.208 178.382 176.094 0.134 0.000 1.057 77 V CA 1.854 64.226 62.300 0.121 0.000 1.032 77 V CB -0.616 31.252 31.823 0.075 0.000 0.645 77 V HN 0.343 nan 8.190 nan 0.000 0.447 78 I N -0.566 120.070 120.570 0.110 0.000 2.127 78 I HA -0.286 3.885 4.170 0.002 0.000 0.241 78 I C 2.349 178.555 176.117 0.148 0.000 1.075 78 I CA 1.749 63.115 61.300 0.111 0.000 1.334 78 I CB -0.370 37.680 38.000 0.082 0.000 1.040 78 I HN 0.248 nan 8.210 nan 0.000 0.405 79 L N -0.024 121.311 121.223 0.188 0.000 2.131 79 L HA -0.204 4.137 4.340 0.002 0.000 0.210 79 L C 2.463 179.470 176.870 0.228 0.000 1.092 79 L CA 1.213 56.192 54.840 0.232 0.000 0.759 79 L CB -0.444 41.824 42.059 0.348 0.000 0.903 79 L HN 0.331 nan 8.230 nan 0.000 0.435 80 L N -0.869 120.507 121.223 0.255 0.000 2.095 80 L HA -0.118 4.223 4.340 0.002 0.000 0.204 80 L C 2.777 179.805 176.870 0.263 0.000 1.080 80 L CA 0.989 55.966 54.840 0.229 0.000 0.759 80 L CB -0.349 41.843 42.059 0.221 0.000 0.914 80 L HN 0.157 nan 8.230 nan 0.000 0.439 81 R N -0.063 120.583 120.500 0.243 0.000 2.092 81 R HA -0.068 4.273 4.340 0.002 0.000 0.231 81 R C 2.371 178.850 176.300 0.298 0.000 1.119 81 R CA 1.202 57.492 56.100 0.317 0.000 0.970 81 R CB -0.369 30.052 30.300 0.201 0.000 0.864 81 R HN 0.309 nan 8.270 nan 0.000 0.440 82 A N 0.200 123.122 122.820 0.170 0.000 1.969 82 A HA -0.023 4.298 4.320 0.002 0.000 0.218 82 A C 2.064 179.653 177.584 0.009 0.000 1.169 82 A CA 1.628 53.714 52.037 0.083 0.000 0.635 82 A CB -0.357 18.689 19.000 0.076 0.000 0.810 82 A HN 0.456 nan 8.150 nan 0.000 0.445 83 G N -1.427 107.400 108.800 0.045 0.000 2.939 83 G HA2 0.047 4.009 3.960 0.002 0.000 0.216 83 G HA3 0.047 4.009 3.960 0.002 0.000 0.216 83 G C 1.305 176.156 174.900 -0.082 0.000 1.125 83 G CA 0.497 45.577 45.100 -0.034 0.000 0.766 83 G HN 0.754 nan 8.290 nan 0.000 0.541 84 W N 1.778 123.056 121.300 -0.036 0.000 2.325 84 W HA -0.214 4.449 4.660 0.005 0.000 0.299 84 W C 1.397 177.869 176.519 -0.078 0.000 1.215 84 W CA 1.056 58.366 57.345 -0.058 0.000 1.244 84 W CB -0.702 28.744 29.460 -0.024 0.000 1.140 84 W HN 0.246 nan 8.180 nan 0.000 0.523 85 N N 1.174 119.259 118.700 -1.026 0.000 2.106 85 N HA -0.194 4.547 4.740 0.002 0.000 0.188 85 N C 1.744 176.959 175.510 -0.491 0.000 1.029 85 N CA 2.564 54.977 53.050 -1.063 0.000 0.848 85 N CB -0.585 37.161 38.487 -1.234 0.000 1.007 85 N HN 0.332 nan 8.380 nan 0.000 0.423 86 E N -0.302 119.665 120.200 -0.389 0.000 2.204 86 E HA -0.075 4.276 4.350 0.002 0.000 0.194 86 E C 1.904 178.328 176.600 -0.293 0.000 0.989 86 E CA 0.527 56.751 56.400 -0.295 0.000 0.824 86 E CB -0.018 29.546 29.700 -0.226 0.000 0.756 86 E HN 0.388 nan 8.360 nan 0.000 0.477 87 L N 0.446 121.505 121.223 -0.273 0.000 2.109 87 L HA -0.146 4.196 4.340 0.002 0.000 0.207 87 L C 2.274 178.948 176.870 -0.326 0.000 1.086 87 L CA 0.411 55.058 54.840 -0.323 0.000 0.760 87 L CB -0.191 41.677 42.059 -0.319 0.000 0.910 87 L HN 0.217 nan 8.230 nan 0.000 0.437 88 L N -0.162 120.932 121.223 -0.215 0.000 2.056 88 L HA -0.164 4.177 4.340 0.002 0.000 0.207 88 L C 2.458 179.066 176.870 -0.437 0.000 1.078 88 L CA 1.898 56.652 54.840 -0.143 0.000 0.749 88 L CB -0.660 41.470 42.059 0.119 0.000 0.901 88 L HN 0.220 nan 8.230 nan 0.000 0.433 89 I N -0.241 119.976 120.570 -0.588 0.000 2.179 89 I HA -0.277 3.894 4.170 0.002 0.000 0.242 89 I C 2.710 178.281 176.117 -0.909 0.000 1.088 89 I CA 1.219 61.870 61.300 -1.082 0.000 1.357 89 I CB -0.462 37.196 38.000 -0.571 0.000 1.051 89 I HN 0.170 nan 8.210 nan 0.000 0.409 90 A N -0.230 122.277 122.820 -0.522 0.000 1.908 90 A HA -0.278 4.043 4.320 0.002 0.000 0.218 90 A C 2.500 179.884 177.584 -0.333 0.000 1.181 90 A CA 2.443 54.259 52.037 -0.369 0.000 0.627 90 A CB -0.933 17.891 19.000 -0.294 0.000 0.818 90 A HN 0.419 nan 8.150 nan 0.000 0.445 91 S N -0.604 114.880 115.700 -0.360 0.000 2.355 91 S HA -0.137 4.335 4.470 0.002 0.000 0.222 91 S C 1.798 176.339 174.600 -0.098 0.000 1.031 91 S CA 1.844 59.906 58.200 -0.230 0.000 0.993 91 S CB -0.581 62.475 63.200 -0.240 0.000 0.859 91 S HN 0.843 nan 8.310 nan 0.000 0.453 92 F N 1.320 121.221 119.950 -0.082 0.000 2.367 92 F HA 0.332 4.862 4.527 0.004 0.000 0.298 92 F C 2.158 177.909 175.800 -0.082 0.000 1.094 92 F CA 0.801 58.757 58.000 -0.074 0.000 1.409 92 F CB -1.256 37.702 39.000 -0.071 0.000 1.064 92 F HN 0.074 nan 8.300 nan 0.000 0.528 93 S N -0.138 115.483 115.700 -0.131 0.000 2.368 93 S HA -0.227 4.244 4.470 0.002 0.000 0.225 93 S C 2.035 176.620 174.600 -0.025 0.000 1.030 93 S CA 1.403 59.562 58.200 -0.068 0.000 0.999 93 S CB -0.849 62.226 63.200 -0.207 0.000 0.844 93 S HN 0.629 nan 8.310 nan 0.000 0.459 94 H N 0.969 119.977 119.070 -0.104 0.000 2.428 94 H HA 0.141 4.698 4.556 0.002 0.000 0.296 94 H C 2.414 177.719 175.328 -0.040 0.000 1.062 94 H CA 1.023 57.029 56.048 -0.071 0.000 1.350 94 H CB 0.029 29.741 29.762 -0.083 0.000 1.403 94 H HN 0.235 nan 8.280 nan 0.000 0.533 95 R N 0.016 120.535 120.500 0.032 0.000 2.115 95 R HA -0.035 4.307 4.340 0.002 0.000 0.226 95 R C 2.075 178.333 176.300 -0.070 0.000 1.100 95 R CA 1.050 57.145 56.100 -0.008 0.000 0.980 95 R CB 0.185 30.504 30.300 0.031 0.000 0.875 95 R HN 0.112 nan 8.270 nan 0.000 0.445 96 S N -0.018 115.650 115.700 -0.053 0.000 2.555 96 S HA -0.026 4.445 4.470 0.002 0.000 0.230 96 S C 1.627 176.170 174.600 -0.094 0.000 0.978 96 S CA 0.373 58.525 58.200 -0.080 0.000 0.934 96 S CB 0.260 63.436 63.200 -0.040 0.000 0.766 96 S HN 0.109 nan 8.310 nan 0.000 0.533 97 V N 2.097 121.923 119.914 -0.147 0.000 2.594 97 V HA -0.104 4.018 4.120 0.002 0.000 0.253 97 V C 1.706 177.735 176.094 -0.109 0.000 1.069 97 V CA 1.701 63.903 62.300 -0.163 0.000 1.082 97 V CB -0.659 30.976 31.823 -0.313 0.000 0.680 97 V HN 0.603 nan 8.190 nan 0.000 0.469 98 S N -0.759 114.880 115.700 -0.103 0.000 2.506 98 S HA 0.478 4.949 4.470 0.002 0.000 0.245 98 S C 0.043 174.622 174.600 -0.035 0.000 1.088 98 S CA 0.069 58.234 58.200 -0.059 0.000 1.099 98 S CB 0.169 63.337 63.200 -0.054 0.000 0.805 98 S HN 0.391 nan 8.310 nan 0.000 0.461 99 V N -2.012 117.889 119.914 -0.021 0.000 5.994 99 V HA 0.520 4.641 4.120 0.002 0.000 0.290 99 V C 0.923 177.086 176.094 0.115 0.000 1.597 99 V CA -0.611 61.713 62.300 0.040 0.000 0.696 99 V CB 0.739 32.522 31.823 -0.066 0.000 1.436 99 V HN 0.238 nan 8.190 nan 0.000 0.409 100 Q N 0.100 120.036 119.800 0.227 0.000 2.596 100 Q HA 0.179 4.521 4.340 0.002 0.000 0.190 100 Q C -0.052 176.065 176.000 0.194 0.000 0.905 100 Q CA 0.980 56.910 55.803 0.211 0.000 0.846 100 Q CB 0.735 29.628 28.738 0.258 0.000 1.117 100 Q HN 1.023 nan 8.270 nan 0.000 0.630 101 D N -1.320 119.257 120.400 0.295 0.000 2.755 101 D HA 0.265 4.907 4.640 0.002 0.000 0.293 101 D C 0.113 176.656 176.300 0.405 0.000 1.642 101 D CA 0.271 54.428 54.000 0.262 0.000 0.825 101 D CB 0.239 41.149 40.800 0.184 0.000 1.303 101 D HN 0.348 nan 8.370 nan 0.000 0.434 102 G N -0.252 108.810 108.800 0.437 0.000 2.976 102 G HA2 0.644 4.605 3.960 0.002 0.000 0.276 102 G HA3 0.644 4.605 3.960 0.002 0.000 0.276 102 G C -1.541 173.461 174.900 0.170 0.000 1.207 102 G CA -0.855 44.538 45.100 0.488 0.000 0.803 102 G HN 0.072 nan 8.290 nan 0.000 0.572 103 I N 1.161 121.810 120.570 0.132 0.000 2.410 103 I HA 0.338 4.510 4.170 0.002 0.000 0.286 103 I C -0.501 175.521 176.117 -0.158 0.000 1.009 103 I CA -0.445 60.809 61.300 -0.076 0.000 1.111 103 I CB 2.055 39.943 38.000 -0.187 0.000 1.262 103 I HN 0.167 nan 8.210 nan 0.000 0.443 104 L N 7.545 128.623 121.223 -0.242 0.000 2.363 104 L HA 0.367 4.709 4.340 0.002 0.000 0.286 104 L C -0.152 176.629 176.870 -0.148 0.000 1.106 104 L CA -0.148 54.527 54.840 -0.276 0.000 0.859 104 L CB 0.201 42.085 42.059 -0.292 0.000 1.223 104 L HN 0.568 nan 8.230 nan 0.000 0.446 105 L N 3.159 124.286 121.223 -0.161 0.000 2.543 105 L HA 0.285 4.626 4.340 0.002 0.000 0.231 105 L C 1.706 178.545 176.870 -0.051 0.000 1.194 105 L CA -0.001 54.746 54.840 -0.156 0.000 0.823 105 L CB 0.678 42.617 42.059 -0.200 0.000 1.374 105 L HN 0.669 nan 8.230 nan 0.000 0.507 106 A N -0.182 122.628 122.820 -0.017 0.000 1.877 106 A HA -0.134 4.187 4.320 0.002 0.000 0.216 106 A C 1.436 179.028 177.584 0.014 0.000 1.186 106 A CA 2.022 54.072 52.037 0.023 0.000 0.620 106 A CB -1.037 17.990 19.000 0.046 0.000 0.822 106 A HN 0.785 nan 8.150 nan 0.000 0.443 107 T N -2.674 111.883 114.554 0.005 0.000 3.419 107 T HA 0.455 4.807 4.350 0.002 0.000 0.228 107 T C 0.948 175.650 174.700 0.003 0.000 0.939 107 T CA 0.423 62.528 62.100 0.008 0.000 0.992 107 T CB -0.532 68.342 68.868 0.009 0.000 1.186 107 T HN 1.595 nan 8.240 nan 0.000 0.612 108 G N 1.335 110.134 108.800 -0.002 0.000 2.321 108 G HA2 -0.246 3.716 3.960 0.002 0.000 0.287 108 G HA3 -0.246 3.716 3.960 0.002 0.000 0.287 108 G C -0.112 174.789 174.900 0.001 0.000 1.018 108 G CA 0.351 45.449 45.100 -0.003 0.000 0.855 108 G HN 0.817 nan 8.290 nan 0.000 0.507 109 L N 0.117 121.334 121.223 -0.010 0.000 2.276 109 L HA 0.637 4.978 4.340 0.002 0.000 0.286 109 L C 0.301 177.174 176.870 0.004 0.000 1.024 109 L CA -1.257 53.587 54.840 0.005 0.000 0.826 109 L CB 0.845 42.903 42.059 -0.002 0.000 1.211 109 L HN 0.291 nan 8.230 nan 0.000 0.422 110 H N 3.848 122.872 119.070 -0.078 0.000 2.800 110 H HA 0.462 5.020 4.556 0.002 0.000 0.291 110 H C -0.956 174.246 175.328 -0.209 0.000 1.076 110 H CA -0.592 55.364 56.048 -0.154 0.000 1.452 110 H CB 0.873 30.541 29.762 -0.157 0.000 1.461 110 H HN 0.523 nan 8.280 nan 0.000 0.488 111 V N 6.559 126.514 119.914 0.068 0.000 2.435 111 V HA 0.144 4.265 4.120 0.002 0.000 0.290 111 V C -0.048 176.065 176.094 0.032 0.000 1.030 111 V CA -0.648 61.672 62.300 0.034 0.000 0.881 111 V CB 1.213 33.086 31.823 0.083 0.000 0.983 111 V HN 0.830 nan 8.190 nan 0.000 0.445 112 H N 3.175 122.300 119.070 0.091 0.000 2.616 112 H HA 0.426 4.983 4.556 0.002 0.000 0.353 112 H C 0.952 176.119 175.328 -0.269 0.000 1.170 112 H CA -0.658 55.408 56.048 0.030 0.000 1.212 112 H CB 1.855 31.591 29.762 -0.044 0.000 1.653 112 H HN 0.537 nan 8.280 nan 0.000 0.537 113 R N 0.912 121.361 120.500 -0.086 0.000 2.113 113 R HA -0.168 4.173 4.340 0.002 0.000 0.244 113 R C 1.466 177.634 176.300 -0.221 0.000 1.142 113 R CA 2.314 58.170 56.100 -0.407 0.000 0.953 113 R CB 0.006 30.363 30.300 0.094 0.000 0.860 113 R HN 0.488 nan 8.270 nan 0.000 0.438 114 S N -0.165 115.496 115.700 -0.065 0.000 2.406 114 S HA -0.044 4.428 4.470 0.002 0.000 0.228 114 S C 1.890 176.464 174.600 -0.044 0.000 1.020 114 S CA 1.251 59.438 58.200 -0.023 0.000 0.965 114 S CB 0.113 63.292 63.200 -0.034 0.000 0.798 114 S HN 0.338 nan 8.310 nan 0.000 0.488 115 S N 1.840 117.494 115.700 -0.077 0.000 2.428 115 S HA 0.141 4.612 4.470 0.002 0.000 0.230 115 S C 2.123 176.658 174.600 -0.108 0.000 1.014 115 S CA 0.736 58.897 58.200 -0.065 0.000 0.957 115 S CB -0.319 62.862 63.200 -0.031 0.000 0.784 115 S HN 0.623 nan 8.310 nan 0.000 0.499 116 A N 1.679 124.336 122.820 -0.272 0.000 1.861 116 A HA -0.032 4.290 4.320 0.002 0.000 0.212 116 A C 1.724 179.180 177.584 -0.212 0.000 1.199 116 A CA 0.749 52.601 52.037 -0.308 0.000 0.613 116 A CB -0.822 17.723 19.000 -0.758 0.000 0.846 116 A HN 0.492 nan 8.150 nan 0.000 0.446 117 H N -0.055 118.903 119.070 -0.186 0.000 2.557 117 H HA -0.066 4.491 4.556 0.002 0.000 0.287 117 H C 2.271 177.565 175.328 -0.058 0.000 1.043 117 H CA 1.307 57.298 56.048 -0.094 0.000 1.226 117 H CB 0.113 29.820 29.762 -0.092 0.000 1.361 117 H HN 0.589 nan 8.280 nan 0.000 0.592 118 S N 0.064 115.778 115.700 0.023 0.000 2.427 118 S HA 0.085 4.557 4.470 0.002 0.000 0.224 118 S C 2.241 176.837 174.600 -0.007 0.000 1.047 118 S CA 0.437 58.640 58.200 0.006 0.000 0.953 118 S CB 0.080 63.274 63.200 -0.011 0.000 0.824 118 S HN 0.372 nan 8.310 nan 0.000 0.502 119 A N 0.008 122.828 122.820 0.001 0.000 2.206 119 A HA 0.501 4.822 4.320 0.002 0.000 0.211 119 A C 1.637 179.251 177.584 0.051 0.000 1.158 119 A CA 0.880 52.917 52.037 0.001 0.000 0.761 119 A CB -1.020 18.040 19.000 0.101 0.000 0.801 119 A HN 1.490 nan 8.150 nan 0.000 0.473 120 G N -1.716 107.118 108.800 0.057 0.000 2.144 120 G HA2 -0.153 3.809 3.960 0.002 0.000 0.218 120 G HA3 -0.153 3.809 3.960 0.002 0.000 0.218 120 G C 0.586 175.532 174.900 0.075 0.000 0.988 120 G CA 0.582 45.725 45.100 0.071 0.000 0.659 120 G HN 1.662 nan 8.290 nan 0.000 0.522 121 V N -1.971 117.974 119.914 0.052 0.000 2.940 121 V HA 0.728 4.850 4.120 0.002 0.000 0.366 121 V C 1.693 177.727 176.094 -0.100 0.000 1.353 121 V CA 1.042 63.353 62.300 0.018 0.000 1.232 121 V CB 0.048 31.933 31.823 0.104 0.000 1.278 121 V HN 0.759 nan 8.190 nan 0.000 0.546 122 G N 2.077 110.721 108.800 -0.261 0.000 2.404 122 G HA2 -0.218 3.743 3.960 0.002 0.000 0.215 122 G HA3 -0.218 3.743 3.960 0.002 0.000 0.215 122 G C 1.673 176.382 174.900 -0.320 0.000 1.174 122 G CA 1.460 46.126 45.100 -0.724 0.000 0.780 122 G HN 0.835 nan 8.290 nan 0.000 0.537 123 S N 0.695 116.329 115.700 -0.110 0.000 2.382 123 S HA -0.040 4.431 4.470 0.002 0.000 0.228 123 S C 2.331 176.927 174.600 -0.006 0.000 1.027 123 S CA 1.117 59.309 58.200 -0.013 0.000 0.991 123 S CB -0.378 62.813 63.200 -0.015 0.000 0.823 123 S HN 0.360 nan 8.310 nan 0.000 0.469 124 I N 0.351 120.905 120.570 -0.027 0.000 2.202 124 I HA -0.076 4.095 4.170 0.002 0.000 0.242 124 I C 2.388 178.539 176.117 0.057 0.000 1.091 124 I CA 1.606 62.906 61.300 -0.001 0.000 1.368 124 I CB -0.478 37.515 38.000 -0.012 0.000 1.058 124 I HN 0.268 nan 8.210 nan 0.000 0.410 125 F N 2.269 122.172 119.950 -0.079 0.000 2.134 125 F HA -0.271 4.258 4.527 0.003 0.000 0.299 125 F C 1.990 177.780 175.800 -0.016 0.000 1.097 125 F CA 1.862 59.833 58.000 -0.049 0.000 1.264 125 F CB -0.348 38.591 39.000 -0.102 0.000 1.001 125 F HN 0.055 nan 8.300 nan 0.000 0.479 126 D N 0.080 120.621 120.400 0.236 0.000 2.116 126 D HA -0.182 4.460 4.640 0.002 0.000 0.193 126 D C 2.414 178.735 176.300 0.035 0.000 0.998 126 D CA 1.497 55.590 54.000 0.156 0.000 0.836 126 D CB -0.243 40.651 40.800 0.157 0.000 0.951 126 D HN 0.296 nan 8.370 nan 0.000 0.449 127 R N 0.060 120.567 120.500 0.011 0.000 2.073 127 R HA -0.083 4.259 4.340 0.002 0.000 0.234 127 R C 2.394 178.661 176.300 -0.055 0.000 1.134 127 R CA 0.829 56.917 56.100 -0.020 0.000 0.952 127 R CB -0.602 29.686 30.300 -0.021 0.000 0.850 127 R HN 0.121 nan 8.270 nan 0.000 0.433 128 V N 1.740 121.604 119.914 -0.084 0.000 2.324 128 V HA -0.262 3.859 4.120 0.002 0.000 0.250 128 V C 2.366 178.379 176.094 -0.135 0.000 1.060 128 V CA 1.764 63.996 62.300 -0.114 0.000 1.042 128 V CB -0.440 31.313 31.823 -0.116 0.000 0.650 128 V HN 0.292 nan 8.190 nan 0.000 0.450 129 L N 0.121 121.240 121.223 -0.173 0.000 2.044 129 L HA -0.142 4.199 4.340 0.002 0.000 0.205 129 L C 2.829 179.665 176.870 -0.057 0.000 1.075 129 L CA 2.157 56.919 54.840 -0.130 0.000 0.747 129 L CB -0.798 41.189 42.059 -0.119 0.000 0.903 129 L HN 0.609 nan 8.230 nan 0.000 0.435 130 T N -3.593 110.941 114.554 -0.033 0.000 2.896 130 T HA -0.110 4.241 4.350 0.002 0.000 0.263 130 T C 1.581 176.263 174.700 -0.030 0.000 1.050 130 T CA 0.949 63.039 62.100 -0.017 0.000 1.140 130 T CB -0.114 68.755 68.868 0.002 0.000 0.877 130 T HN 0.311 nan 8.240 nan 0.000 0.457 131 E N 0.296 120.471 120.200 -0.041 0.000 2.250 131 E HA 0.265 4.617 4.350 0.002 0.000 0.192 131 E C 1.884 178.449 176.600 -0.059 0.000 0.986 131 E CA 0.431 56.802 56.400 -0.047 0.000 0.849 131 E CB 0.166 29.836 29.700 -0.049 0.000 0.797 131 E HN 0.477 nan 8.360 nan 0.000 0.482 132 L N -0.850 120.330 121.223 -0.071 0.000 2.675 132 L HA 0.063 4.405 4.340 0.002 0.000 0.178 132 L C 2.187 179.016 176.870 -0.070 0.000 1.135 132 L CA 0.108 54.900 54.840 -0.080 0.000 0.855 132 L CB -0.305 41.687 42.059 -0.112 0.000 1.235 132 L HN -0.069 nan 8.230 nan 0.000 0.499 133 V N -0.124 119.744 119.914 -0.076 0.000 2.255 133 V HA -0.314 3.807 4.120 0.002 0.000 0.247 133 V C 2.737 178.798 176.094 -0.054 0.000 1.051 133 V CA 2.375 64.634 62.300 -0.069 0.000 1.018 133 V CB -0.578 31.200 31.823 -0.076 0.000 0.641 133 V HN 0.506 nan 8.190 nan 0.000 0.445 134 S N -0.728 114.946 115.700 -0.043 0.000 2.382 134 S HA -0.200 4.271 4.470 0.002 0.000 0.228 134 S C 2.037 176.618 174.600 -0.031 0.000 1.027 134 S CA 1.348 59.531 58.200 -0.030 0.000 0.991 134 S CB -0.174 63.014 63.200 -0.019 0.000 0.823 134 S HN 0.521 nan 8.310 nan 0.000 0.469 135 K N 0.623 121.001 120.400 -0.036 0.000 2.167 135 K HA 0.148 4.469 4.320 0.002 0.000 0.203 135 K C 2.141 178.721 176.600 -0.033 0.000 1.052 135 K CA 0.833 57.099 56.287 -0.035 0.000 0.956 135 K CB -0.493 31.983 32.500 -0.040 0.000 0.735 135 K HN 0.482 nan 8.250 nan 0.000 0.451 136 M N 0.795 120.376 119.600 -0.032 0.000 2.086 136 M HA -0.155 4.326 4.480 0.002 0.000 0.261 136 M C 2.360 178.642 176.300 -0.030 0.000 1.067 136 M CA 1.602 56.893 55.300 -0.015 0.000 1.116 136 M CB -0.262 32.339 32.600 0.001 0.000 1.348 136 M HN -0.002 nan 8.290 nan 0.000 0.407 137 K N 0.883 121.254 120.400 -0.048 0.000 2.057 137 K HA -0.176 4.146 4.320 0.002 0.000 0.207 137 K C 1.778 178.362 176.600 -0.026 0.000 1.049 137 K CA 2.022 58.282 56.287 -0.045 0.000 0.931 137 K CB -0.389 32.085 32.500 -0.044 0.000 0.714 137 K HN 0.451 nan 8.250 nan 0.000 0.440 138 D N 0.880 121.265 120.400 -0.024 0.000 2.178 138 D HA -0.142 4.499 4.640 0.002 0.000 0.201 138 D C 1.701 177.987 176.300 -0.023 0.000 0.980 138 D CA 1.695 55.683 54.000 -0.019 0.000 0.842 138 D CB -0.543 40.245 40.800 -0.019 0.000 0.948 138 D HN 0.565 nan 8.370 nan 0.000 0.472 139 M N -2.423 117.157 119.600 -0.033 0.000 2.431 139 M HA 0.264 4.745 4.480 0.002 0.000 0.237 139 M C 0.327 176.592 176.300 -0.059 0.000 1.130 139 M CA 0.197 55.464 55.300 -0.055 0.000 1.002 139 M CB 0.281 32.837 32.600 -0.072 0.000 1.524 139 M HN 0.077 nan 8.290 nan 0.000 0.482 140 Q N 2.180 121.969 119.800 -0.018 0.000 2.435 140 Q HA -0.162 4.179 4.340 0.002 0.000 0.312 140 Q C -0.157 175.871 176.000 0.047 0.000 1.333 140 Q CA 0.907 56.722 55.803 0.020 0.000 0.883 140 Q CB -1.507 27.262 28.738 0.052 0.000 1.170 140 Q HN 0.827 nan 8.270 nan 0.000 0.443 141 M N 1.798 121.429 119.600 0.053 0.000 2.269 141 M HA 0.038 4.520 4.480 0.002 0.000 0.350 141 M C 0.473 176.931 176.300 0.264 0.000 1.429 141 M CA 0.381 55.747 55.300 0.109 0.000 1.063 141 M CB 0.391 33.053 32.600 0.103 0.000 1.841 141 M HN 0.230 nan 8.290 nan 0.000 0.455 142 D N 4.497 125.036 120.400 0.232 0.000 2.478 142 D HA 0.224 4.865 4.640 0.002 0.000 0.274 142 D C 0.112 176.442 176.300 0.050 0.000 1.234 142 D CA -0.363 53.778 54.000 0.234 0.000 1.069 142 D CB 0.612 41.584 40.800 0.287 0.000 1.113 142 D HN 0.616 nan 8.370 nan 0.000 0.571 143 K N -0.786 119.623 120.400 0.015 0.000 2.305 143 K HA 0.042 4.363 4.320 0.002 0.000 0.199 143 K C 1.961 178.484 176.600 -0.128 0.000 1.047 143 K CA 0.365 56.578 56.287 -0.123 0.000 0.976 143 K CB 0.053 32.536 32.500 -0.028 0.000 0.765 143 K HN 0.261 nan 8.250 nan 0.000 0.474 144 S N 1.612 117.232 115.700 -0.133 0.000 2.368 144 S HA -0.116 4.356 4.470 0.002 0.000 0.224 144 S C 1.674 176.121 174.600 -0.254 0.000 1.029 144 S CA 1.153 59.186 58.200 -0.280 0.000 0.988 144 S CB -0.069 62.745 63.200 -0.644 0.000 0.838 144 S HN 0.335 nan 8.310 nan 0.000 0.462 145 E N 0.922 121.027 120.200 -0.158 0.000 2.047 145 E HA -0.110 4.242 4.350 0.002 0.000 0.191 145 E C 2.116 178.676 176.600 -0.068 0.000 0.987 145 E CA 0.862 57.238 56.400 -0.040 0.000 0.799 145 E CB -0.288 29.460 29.700 0.080 0.000 0.752 145 E HN 0.252 nan 8.360 nan 0.000 0.449 146 L N 1.039 122.167 121.223 -0.158 0.000 2.012 146 L HA -0.119 4.222 4.340 0.002 0.000 0.210 146 L C 2.228 179.021 176.870 -0.128 0.000 1.073 146 L CA 2.350 57.053 54.840 -0.229 0.000 0.748 146 L CB -0.890 40.853 42.059 -0.528 0.000 0.891 146 L HN 0.122 nan 8.230 nan 0.000 0.431 147 G N -1.403 107.352 108.800 -0.076 0.000 2.418 147 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 147 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 147 G C 1.564 176.526 174.900 0.103 0.000 1.158 147 G CA 1.019 46.160 45.100 0.069 0.000 0.771 147 G HN 0.555 nan 8.290 nan 0.000 0.545 148 C N 0.153 119.473 119.300 0.034 0.000 2.446 148 C HA 0.137 4.599 4.460 0.002 0.000 0.277 148 C C 2.883 177.929 174.990 0.094 0.000 1.275 148 C CA 0.285 59.346 59.018 0.073 0.000 1.727 148 C CB -1.030 26.750 27.740 0.068 0.000 2.010 148 C HN 0.414 nan 8.230 nan 0.000 0.486 149 L N 0.384 121.635 121.223 0.047 0.000 2.046 149 L HA -0.159 4.182 4.340 0.002 0.000 0.208 149 L C 2.920 179.797 176.870 0.013 0.000 1.077 149 L CA 1.538 56.392 54.840 0.023 0.000 0.747 149 L CB -0.674 41.369 42.059 -0.027 0.000 0.896 149 L HN 0.383 nan 8.230 nan 0.000 0.432 150 R N -0.201 120.296 120.500 -0.005 0.000 2.120 150 R HA -0.119 4.223 4.340 0.002 0.000 0.234 150 R C 2.284 178.677 176.300 0.156 0.000 1.123 150 R CA 1.273 57.356 56.100 -0.027 0.000 0.975 150 R CB -0.363 29.800 30.300 -0.228 0.000 0.866 150 R HN 0.344 nan 8.270 nan 0.000 0.446 151 A N 1.061 124.008 122.820 0.211 0.000 1.968 151 A HA -0.045 4.277 4.320 0.002 0.000 0.217 151 A C 2.103 179.724 177.584 0.062 0.000 1.169 151 A CA 0.751 52.828 52.037 0.067 0.000 0.638 151 A CB -0.251 18.763 19.000 0.023 0.000 0.812 151 A HN 0.130 nan 8.150 nan 0.000 0.446 152 I N -0.571 120.092 120.570 0.155 0.000 2.202 152 I HA -0.205 3.967 4.170 0.002 0.000 0.242 152 I C 2.353 178.553 176.117 0.138 0.000 1.091 152 I CA 1.034 62.456 61.300 0.203 0.000 1.368 152 I CB -0.290 37.828 38.000 0.196 0.000 1.058 152 I HN 0.143 nan 8.210 nan 0.000 0.410 153 V N 0.810 120.762 119.914 0.064 0.000 2.287 153 V HA -0.301 3.820 4.120 0.002 0.000 0.248 153 V C 2.432 178.546 176.094 0.032 0.000 1.053 153 V CA 1.928 64.240 62.300 0.021 0.000 1.027 153 V CB -0.582 31.213 31.823 -0.048 0.000 0.646 153 V HN 0.374 nan 8.190 nan 0.000 0.447 154 L N -0.626 120.602 121.223 0.008 0.000 2.012 154 L HA -0.096 4.246 4.340 0.002 0.000 0.210 154 L C 1.083 177.956 176.870 0.005 0.000 1.073 154 L CA 1.861 56.676 54.840 -0.042 0.000 0.748 154 L CB -0.527 41.436 42.059 -0.160 0.000 0.891 154 L HN 0.246 nan 8.230 nan 0.000 0.431 155 F N 1.240 121.279 119.950 0.149 0.000 2.605 155 F HA 0.262 4.789 4.527 0.000 0.000 0.352 155 F C 0.448 176.310 175.800 0.104 0.000 1.236 155 F CA -0.880 57.199 58.000 0.132 0.000 1.267 155 F CB -1.245 37.820 39.000 0.109 0.000 1.632 155 F HN 0.133 nan 8.300 nan 0.000 0.639 156 N N 4.508 123.364 118.700 0.261 0.000 2.485 156 N HA 0.279 5.021 4.740 0.002 0.000 0.243 156 N C -1.966 173.628 175.510 0.140 0.000 0.987 156 N CA -2.454 50.694 53.050 0.164 0.000 0.940 156 N CB 1.512 40.065 38.487 0.110 0.000 1.122 156 N HN 0.013 nan 8.380 nan 0.000 0.509 157 P HA 0.098 nan 4.420 nan 0.000 0.245 157 P C -0.260 177.078 177.300 0.063 0.000 1.212 157 P CA 0.547 63.698 63.100 0.085 0.000 0.774 157 P CB 0.575 32.318 31.700 0.072 0.000 0.999 158 D N 0.117 120.554 120.400 0.061 0.000 2.340 158 D HA 0.090 4.731 4.640 0.002 0.000 0.220 158 D C 0.843 177.169 176.300 0.043 0.000 1.039 158 D CA 0.110 54.136 54.000 0.044 0.000 0.866 158 D CB 0.132 40.953 40.800 0.034 0.000 0.913 158 D HN 0.106 nan 8.370 nan 0.000 0.523 159 A N 1.957 124.811 122.820 0.057 0.000 2.545 159 A HA 0.112 4.433 4.320 0.002 0.000 0.253 159 A C 0.509 178.122 177.584 0.049 0.000 1.074 159 A CA -0.174 51.897 52.037 0.058 0.000 0.760 159 A CB -0.126 18.922 19.000 0.080 0.000 1.005 159 A HN 0.095 nan 8.150 nan 0.000 0.506 160 K N 2.420 122.844 120.400 0.041 0.000 2.298 160 K HA 0.545 4.866 4.320 0.002 0.000 0.280 160 K C 0.833 177.455 176.600 0.037 0.000 1.032 160 K CA 0.268 56.576 56.287 0.035 0.000 0.958 160 K CB 0.781 33.298 32.500 0.028 0.000 0.978 160 K HN 1.667 nan 8.250 nan 0.000 0.472 161 G N 2.032 110.851 108.800 0.031 0.000 2.201 161 G HA2 -0.218 3.744 3.960 0.002 0.000 0.212 161 G HA3 -0.218 3.744 3.960 0.002 0.000 0.212 161 G C -0.169 174.747 174.900 0.027 0.000 0.994 161 G CA -0.153 44.964 45.100 0.029 0.000 0.644 161 G HN 0.510 nan 8.290 nan 0.000 0.508 162 L N 2.106 123.348 121.223 0.031 0.000 2.477 162 L HA 0.265 4.606 4.340 0.002 0.000 0.272 162 L C 1.813 178.692 176.870 0.015 0.000 1.157 162 L CA 0.250 55.106 54.840 0.027 0.000 0.889 162 L CB 1.135 43.216 42.059 0.036 0.000 1.158 162 L HN 0.177 nan 8.230 nan 0.000 0.473 163 S N 1.944 117.648 115.700 0.007 0.000 2.406 163 S HA -0.094 4.377 4.470 0.002 0.000 0.228 163 S C 0.795 175.392 174.600 -0.005 0.000 1.020 163 S CA 0.785 58.985 58.200 -0.000 0.000 0.965 163 S CB -0.202 62.994 63.200 -0.005 0.000 0.798 163 S HN 0.724 nan 8.310 nan 0.000 0.488 164 N N 0.908 119.604 118.700 -0.007 0.000 2.750 164 N HA 0.285 5.027 4.740 0.002 0.000 0.253 164 N C -2.269 173.235 175.510 -0.011 0.000 1.408 164 N CA -1.722 51.320 53.050 -0.014 0.000 0.780 164 N CB 1.100 39.571 38.487 -0.027 0.000 1.191 164 N HN -0.136 nan 8.380 nan 0.000 0.511 165 P HA -0.135 nan 4.420 nan 0.000 0.217 165 P C 0.838 178.136 177.300 -0.003 0.000 1.148 165 P CA 1.088 64.194 63.100 0.011 0.000 0.828 165 P CB 0.349 32.059 31.700 0.017 0.000 0.783 166 S N -0.443 115.247 115.700 -0.016 0.000 2.402 166 S HA -0.133 4.338 4.470 0.002 0.000 0.229 166 S C 2.329 176.895 174.600 -0.058 0.000 1.021 166 S CA 1.646 59.829 58.200 -0.028 0.000 0.974 166 S CB -0.803 62.381 63.200 -0.028 0.000 0.800 166 S HN 0.432 nan 8.310 nan 0.000 0.484 167 E N 0.883 121.041 120.200 -0.070 0.000 2.072 167 E HA -0.007 4.344 4.350 0.002 0.000 0.190 167 E C 2.166 178.672 176.600 -0.157 0.000 0.982 167 E CA 1.258 57.589 56.400 -0.116 0.000 0.803 167 E CB -1.107 28.528 29.700 -0.110 0.000 0.755 167 E HN 0.382 nan 8.360 nan 0.000 0.453 168 V N 1.408 121.262 119.914 -0.099 0.000 2.295 168 V HA -0.280 3.842 4.120 0.002 0.000 0.246 168 V C 2.720 178.762 176.094 -0.087 0.000 1.049 168 V CA 2.350 64.600 62.300 -0.083 0.000 1.024 168 V CB -0.467 31.394 31.823 0.064 0.000 0.648 168 V HN 0.718 nan 8.190 nan 0.000 0.447 169 E N 0.733 120.913 120.200 -0.034 0.000 2.049 169 E HA -0.255 4.097 4.350 0.002 0.000 0.198 169 E C 2.108 178.663 176.600 -0.075 0.000 1.007 169 E CA 2.457 58.850 56.400 -0.011 0.000 0.809 169 E CB -0.669 29.036 29.700 0.008 0.000 0.749 169 E HN 0.524 nan 8.360 nan 0.000 0.450 170 T N 0.853 115.335 114.554 -0.119 0.000 2.699 170 T HA -0.153 4.198 4.350 0.002 0.000 0.268 170 T C 1.753 176.305 174.700 -0.246 0.000 1.036 170 T CA 1.524 63.525 62.100 -0.165 0.000 1.147 170 T CB -0.274 68.497 68.868 -0.162 0.000 0.862 170 T HN 0.148 nan 8.240 nan 0.000 0.446 171 L N 0.279 121.297 121.223 -0.342 0.000 2.056 171 L HA -0.033 4.308 4.340 0.002 0.000 0.207 171 L C 2.862 179.523 176.870 -0.348 0.000 1.078 171 L CA 1.212 55.729 54.840 -0.538 0.000 0.749 171 L CB -0.468 40.901 42.059 -1.150 0.000 0.901 171 L HN 0.178 nan 8.230 nan 0.000 0.433 172 R N 0.713 121.117 120.500 -0.161 0.000 2.083 172 R HA -0.211 4.130 4.340 0.002 0.000 0.237 172 R C 2.062 178.210 176.300 -0.253 0.000 1.137 172 R CA 1.848 57.983 56.100 0.059 0.000 0.951 172 R CB -0.166 30.248 30.300 0.189 0.000 0.851 172 R HN 0.385 nan 8.270 nan 0.000 0.434 173 E N 0.334 120.258 120.200 -0.459 0.000 2.097 173 E HA -0.237 4.114 4.350 0.002 0.000 0.196 173 E C 2.031 178.216 176.600 -0.692 0.000 1.000 173 E CA 1.873 57.714 56.400 -0.932 0.000 0.804 173 E CB 0.006 29.467 29.700 -0.400 0.000 0.740 173 E HN 0.430 nan 8.360 nan 0.000 0.454 174 K N 0.323 120.515 120.400 -0.346 0.000 2.097 174 K HA -0.085 4.237 4.320 0.002 0.000 0.205 174 K C 2.208 178.743 176.600 -0.108 0.000 1.050 174 K CA 1.031 57.203 56.287 -0.191 0.000 0.938 174 K CB -0.015 32.410 32.500 -0.125 0.000 0.718 174 K HN -0.019 nan 8.250 nan 0.000 0.442 175 V N 1.480 121.361 119.914 -0.056 0.000 2.295 175 V HA -0.278 3.843 4.120 0.002 0.000 0.246 175 V C 2.281 178.459 176.094 0.141 0.000 1.049 175 V CA 1.836 64.186 62.300 0.083 0.000 1.024 175 V CB -0.737 31.207 31.823 0.202 0.000 0.648 175 V HN 0.376 nan 8.190 nan 0.000 0.447 176 Y N 0.615 121.020 120.300 0.175 0.000 2.373 176 Y HA 0.139 4.692 4.550 0.004 0.000 0.293 176 Y C 2.364 178.361 175.900 0.161 0.000 1.129 176 Y CA 0.913 59.173 58.100 0.267 0.000 1.226 176 Y CB -0.799 37.862 38.460 0.335 0.000 1.000 176 Y HN 0.077 nan 8.280 nan 0.000 0.549 177 A N 1.150 124.052 122.820 0.137 0.000 1.908 177 A HA -0.192 4.129 4.320 0.002 0.000 0.218 177 A C 2.207 179.794 177.584 0.004 0.000 1.181 177 A CA 2.367 54.424 52.037 0.033 0.000 0.627 177 A CB -1.427 17.548 19.000 -0.042 0.000 0.818 177 A HN 0.543 nan 8.150 nan 0.000 0.445 178 T N -0.133 114.444 114.554 0.039 0.000 2.788 178 T HA -0.109 4.242 4.350 0.002 0.000 0.268 178 T C 1.821 176.584 174.700 0.106 0.000 1.044 178 T CA 1.503 63.637 62.100 0.058 0.000 1.139 178 T CB -0.303 68.597 68.868 0.053 0.000 0.867 178 T HN 0.366 nan 8.240 nan 0.000 0.454 179 L N 1.338 122.651 121.223 0.151 0.000 2.109 179 L HA 0.101 4.443 4.340 0.002 0.000 0.207 179 L C 2.354 179.323 176.870 0.165 0.000 1.086 179 L CA 1.838 56.818 54.840 0.235 0.000 0.760 179 L CB -0.641 41.624 42.059 0.344 0.000 0.910 179 L HN 0.237 nan 8.230 nan 0.000 0.437 180 E N -0.389 119.692 120.200 -0.197 0.000 2.077 180 E HA -0.237 4.114 4.350 0.002 0.000 0.193 180 E C 2.063 178.536 176.600 -0.212 0.000 0.989 180 E CA 1.278 57.288 56.400 -0.650 0.000 0.800 180 E CB -0.167 28.833 29.700 -1.166 0.000 0.746 180 E HN 0.630 nan 8.360 nan 0.000 0.452 181 A N 0.262 123.030 122.820 -0.086 0.000 1.873 181 A HA -0.185 4.136 4.320 0.002 0.000 0.215 181 A C 2.066 179.678 177.584 0.047 0.000 1.186 181 A CA 1.443 53.469 52.037 -0.017 0.000 0.616 181 A CB -1.048 17.954 19.000 0.003 0.000 0.823 181 A HN 0.587 nan 8.150 nan 0.000 0.442 182 Y N 0.569 120.871 120.300 0.004 0.000 2.081 182 Y HA -0.240 4.310 4.550 0.001 0.000 0.280 182 Y C 2.797 178.748 175.900 0.085 0.000 1.163 182 Y CA 2.638 60.763 58.100 0.041 0.000 1.135 182 Y CB -0.807 37.694 38.460 0.069 0.000 0.970 182 Y HN 0.284 nan 8.280 nan 0.000 0.498 183 T N 0.161 114.840 114.554 0.208 0.000 2.699 183 T HA -0.224 4.127 4.350 0.002 0.000 0.268 183 T C 1.798 176.546 174.700 0.080 0.000 1.036 183 T CA 2.120 64.343 62.100 0.205 0.000 1.147 183 T CB -0.243 68.800 68.868 0.291 0.000 0.862 183 T HN 0.399 nan 8.240 nan 0.000 0.446 184 K N 0.100 120.510 120.400 0.016 0.000 2.288 184 K HA 0.023 4.344 4.320 0.002 0.000 0.201 184 K C 2.416 178.984 176.600 -0.054 0.000 1.048 184 K CA 0.867 57.149 56.287 -0.007 0.000 0.956 184 K CB 0.010 32.495 32.500 -0.025 0.000 0.746 184 K HN 0.475 nan 8.250 nan 0.000 0.461 185 Q N -0.137 119.593 119.800 -0.115 0.000 2.297 185 Q HA 0.042 4.383 4.340 0.002 0.000 0.203 185 Q C 1.659 177.508 176.000 -0.253 0.000 0.931 185 Q CA 0.650 56.362 55.803 -0.152 0.000 0.885 185 Q CB 0.464 29.127 28.738 -0.125 0.000 0.991 185 Q HN 0.055 nan 8.270 nan 0.000 0.498 186 K N -0.569 119.575 120.400 -0.426 0.000 2.354 186 K HA 0.079 4.400 4.320 0.002 0.000 0.194 186 K C -0.489 175.669 176.600 -0.738 0.000 1.045 186 K CA 0.264 56.165 56.287 -0.644 0.000 1.026 186 K CB 0.768 32.671 32.500 -0.995 0.000 0.866 186 K HN 0.082 nan 8.250 nan 0.000 0.530 187 Y N 0.506 120.716 120.300 -0.150 0.000 2.562 187 Y HA 0.233 4.784 4.550 0.002 0.000 0.363 187 Y C -2.036 173.838 175.900 -0.045 0.000 0.991 187 Y CA -2.047 56.012 58.100 -0.069 0.000 1.121 187 Y CB 1.140 39.580 38.460 -0.034 0.000 1.159 187 Y HN 0.047 nan 8.280 nan 0.000 0.651 188 P HA -0.158 nan 4.420 nan 0.000 0.226 188 P C 0.982 178.304 177.300 0.037 0.000 1.153 188 P CA 1.320 64.431 63.100 0.017 0.000 0.777 188 P CB 0.540 32.229 31.700 -0.019 0.000 0.794 189 E N 0.285 120.518 120.200 0.055 0.000 2.479 189 E HA -0.038 4.313 4.350 0.002 0.000 0.193 189 E C 0.248 176.883 176.600 0.058 0.000 1.049 189 E CA 0.284 56.714 56.400 0.048 0.000 0.870 189 E CB -0.258 29.468 29.700 0.043 0.000 0.944 189 E HN 0.320 nan 8.360 nan 0.000 0.492 190 Q N 2.058 121.907 119.800 0.081 0.000 2.626 190 Q HA 0.237 4.578 4.340 0.002 0.000 0.239 190 Q C -1.912 174.127 176.000 0.065 0.000 1.101 190 Q CA -1.802 54.039 55.803 0.064 0.000 0.918 190 Q CB 1.566 30.337 28.738 0.054 0.000 1.151 190 Q HN 0.084 nan 8.270 nan 0.000 0.531 191 P HA -0.082 nan 4.420 nan 0.000 0.225 191 P C 0.891 178.233 177.300 0.069 0.000 1.156 191 P CA 0.788 63.922 63.100 0.057 0.000 0.787 191 P CB 0.377 32.102 31.700 0.042 0.000 0.802 192 G N -0.230 108.601 108.800 0.051 0.000 2.985 192 G HA2 -0.055 3.907 3.960 0.002 0.000 0.209 192 G HA3 -0.055 3.907 3.960 0.002 0.000 0.209 192 G C 1.679 176.607 174.900 0.046 0.000 1.165 192 G CA -0.226 44.901 45.100 0.045 0.000 0.776 192 G HN 0.193 nan 8.290 nan 0.000 0.541 193 R N -0.496 120.042 120.500 0.064 0.000 2.066 193 R HA -0.057 4.284 4.340 0.002 0.000 0.232 193 R C 2.068 178.429 176.300 0.102 0.000 1.131 193 R CA 1.068 57.193 56.100 0.042 0.000 0.955 193 R CB -0.377 29.924 30.300 0.002 0.000 0.851 193 R HN 0.309 nan 8.270 nan 0.000 0.432 194 F N 1.224 121.184 119.950 0.017 0.000 2.091 194 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 194 F C 2.039 177.838 175.800 -0.001 0.000 1.103 194 F CA 1.655 59.672 58.000 0.029 0.000 1.228 194 F CB -0.667 38.360 39.000 0.045 0.000 0.984 194 F HN 0.106 nan 8.300 nan 0.000 0.477 195 A N -0.192 122.568 122.820 -0.101 0.000 1.902 195 A HA -0.213 4.108 4.320 0.002 0.000 0.217 195 A C 2.337 179.819 177.584 -0.168 0.000 1.181 195 A CA 1.779 53.693 52.037 -0.204 0.000 0.623 195 A CB -0.817 18.141 19.000 -0.071 0.000 0.818 195 A HN 0.470 nan 8.150 nan 0.000 0.443 196 K N -0.436 119.909 120.400 -0.093 0.000 2.057 196 K HA -0.052 4.270 4.320 0.002 0.000 0.207 196 K C 1.874 178.418 176.600 -0.095 0.000 1.049 196 K CA 1.226 57.465 56.287 -0.079 0.000 0.931 196 K CB -0.296 32.172 32.500 -0.053 0.000 0.714 196 K HN 0.473 nan 8.250 nan 0.000 0.440 197 L N 0.862 122.028 121.223 -0.095 0.000 1.994 197 L HA -0.215 4.127 4.340 0.002 0.000 0.208 197 L C 2.340 179.129 176.870 -0.136 0.000 1.071 197 L CA 1.196 55.984 54.840 -0.088 0.000 0.745 197 L CB -0.428 41.612 42.059 -0.031 0.000 0.892 197 L HN 0.212 nan 8.230 nan 0.000 0.431 198 L N -0.537 120.543 121.223 -0.239 0.000 2.131 198 L HA -0.217 4.124 4.340 0.002 0.000 0.210 198 L C 2.170 178.932 176.870 -0.179 0.000 1.092 198 L CA 1.056 55.742 54.840 -0.258 0.000 0.759 198 L CB -0.373 41.423 42.059 -0.439 0.000 0.903 198 L HN 0.333 nan 8.230 nan 0.000 0.435 199 L N -0.670 120.458 121.223 -0.158 0.000 2.599 199 L HA -0.000 4.341 4.340 0.002 0.000 0.230 199 L C 2.144 178.958 176.870 -0.093 0.000 1.141 199 L CA -0.127 54.643 54.840 -0.117 0.000 0.877 199 L CB -0.269 41.728 42.059 -0.104 0.000 1.009 199 L HN 0.188 nan 8.230 nan 0.000 0.447 200 R N -0.089 120.354 120.500 -0.094 0.000 2.240 200 R HA 0.104 4.445 4.340 0.002 0.000 0.203 200 R C 1.955 178.203 176.300 -0.088 0.000 1.011 200 R CA 0.534 56.584 56.100 -0.083 0.000 1.007 200 R CB -0.133 30.120 30.300 -0.078 0.000 0.911 200 R HN 0.392 nan 8.270 nan 0.000 0.468 201 L N 0.610 121.778 121.223 -0.091 0.000 2.109 201 L HA -0.054 4.287 4.340 0.002 0.000 0.207 201 L C -0.641 176.182 176.870 -0.079 0.000 1.086 201 L CA 1.091 55.879 54.840 -0.086 0.000 0.760 201 L CB -1.416 40.596 42.059 -0.080 0.000 0.910 201 L HN 0.048 nan 8.230 nan 0.000 0.437 202 P HA -0.128 nan 4.420 nan 0.000 0.218 202 P C 1.471 178.732 177.300 -0.065 0.000 1.149 202 P CA 1.510 64.572 63.100 -0.064 0.000 0.817 202 P CB 0.050 31.716 31.700 -0.058 0.000 0.785 203 A N -0.593 122.186 122.820 -0.069 0.000 1.898 203 A HA -0.147 4.175 4.320 0.002 0.000 0.216 203 A C 2.111 179.646 177.584 -0.083 0.000 1.181 203 A CA 1.253 53.249 52.037 -0.068 0.000 0.620 203 A CB -1.590 17.370 19.000 -0.067 0.000 0.819 203 A HN 0.149 nan 8.150 nan 0.000 0.442 204 L N -0.305 120.860 121.223 -0.098 0.000 2.046 204 L HA -0.098 4.243 4.340 0.002 0.000 0.208 204 L C 2.403 179.201 176.870 -0.121 0.000 1.077 204 L CA 2.361 57.127 54.840 -0.124 0.000 0.747 204 L CB -0.572 41.406 42.059 -0.134 0.000 0.896 204 L HN 0.395 nan 8.230 nan 0.000 0.432 205 R N -0.785 119.655 120.500 -0.100 0.000 2.073 205 R HA -0.139 4.202 4.340 0.002 0.000 0.234 205 R C 2.565 178.815 176.300 -0.083 0.000 1.134 205 R CA 1.931 57.976 56.100 -0.092 0.000 0.952 205 R CB -1.047 29.211 30.300 -0.071 0.000 0.850 205 R HN 0.491 nan 8.270 nan 0.000 0.433 206 S N -0.624 115.035 115.700 -0.068 0.000 2.368 206 S HA -0.025 4.447 4.470 0.002 0.000 0.224 206 S C 1.924 176.493 174.600 -0.051 0.000 1.029 206 S CA 1.307 59.476 58.200 -0.051 0.000 0.988 206 S CB -0.238 62.937 63.200 -0.042 0.000 0.838 206 S HN 0.391 nan 8.310 nan 0.000 0.462 207 I N 1.294 121.824 120.570 -0.066 0.000 2.252 207 I HA -0.060 4.111 4.170 0.002 0.000 0.245 207 I C 2.676 178.745 176.117 -0.079 0.000 1.102 207 I CA 1.036 62.298 61.300 -0.064 0.000 1.385 207 I CB -0.798 37.155 38.000 -0.078 0.000 1.064 207 I HN 0.441 nan 8.210 nan 0.000 0.414 208 G N 1.160 109.888 108.800 -0.119 0.000 2.491 208 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 208 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 208 G C 1.687 176.504 174.900 -0.139 0.000 1.180 208 G CA 0.775 45.776 45.100 -0.165 0.000 0.774 208 G HN 0.273 nan 8.290 nan 0.000 0.562 209 L N -0.317 120.847 121.223 -0.098 0.000 2.012 209 L HA -0.095 4.247 4.340 0.002 0.000 0.210 209 L C 2.964 179.818 176.870 -0.026 0.000 1.073 209 L CA 1.469 56.269 54.840 -0.067 0.000 0.748 209 L CB -0.282 41.750 42.059 -0.045 0.000 0.891 209 L HN 0.091 nan 8.230 nan 0.000 0.431 210 K N -0.580 119.827 120.400 0.012 0.000 2.057 210 K HA -0.125 4.197 4.320 0.002 0.000 0.207 210 K C 2.120 178.814 176.600 0.158 0.000 1.049 210 K CA 1.350 57.707 56.287 0.117 0.000 0.931 210 K CB -0.752 31.792 32.500 0.073 0.000 0.714 210 K HN 0.294 nan 8.250 nan 0.000 0.440 211 C N 0.246 119.564 119.300 0.030 0.000 2.413 211 C HA -0.083 4.379 4.460 0.002 0.000 0.277 211 C C 2.464 177.429 174.990 -0.041 0.000 1.228 211 C CA 0.540 59.554 59.018 -0.007 0.000 1.731 211 C CB -0.957 26.751 27.740 -0.054 0.000 2.042 211 C HN 0.447 nan 8.230 nan 0.000 0.468 212 L N 0.886 122.059 121.223 -0.084 0.000 2.021 212 L HA -0.236 4.106 4.340 0.002 0.000 0.215 212 L C 3.014 179.832 176.870 -0.086 0.000 1.074 212 L CA 2.427 57.220 54.840 -0.078 0.000 0.760 212 L CB -1.023 40.979 42.059 -0.095 0.000 0.889 212 L HN 0.564 nan 8.230 nan 0.000 0.433 213 E N -0.822 119.300 120.200 -0.131 0.000 2.333 213 E HA -0.207 4.145 4.350 0.002 0.000 0.198 213 E C 1.286 177.499 176.600 -0.644 0.000 1.007 213 E CA 1.962 58.146 56.400 -0.360 0.000 0.845 213 E CB -0.506 28.949 29.700 -0.408 0.000 0.766 213 E HN 0.809 nan 8.360 nan 0.000 0.507 214 H N -2.927 116.125 119.070 -0.030 0.000 2.039 214 H HA 0.353 4.910 4.556 0.002 0.000 0.141 214 H C 0.775 175.968 175.328 -0.226 0.000 1.103 214 H CA -0.142 55.887 56.048 -0.032 0.000 1.115 214 H CB -0.316 29.451 29.762 0.008 0.000 0.802 214 H HN 0.270 nan 8.280 nan 0.000 0.282 215 L N 1.045 122.199 121.223 -0.116 0.000 2.332 215 L HA 0.317 4.658 4.340 0.002 0.000 0.219 215 L C 0.112 176.544 176.870 -0.729 0.000 1.199 215 L CA 1.157 55.785 54.840 -0.352 0.000 0.830 215 L CB -0.218 41.776 42.059 -0.108 0.000 1.192 215 L HN 0.606 nan 8.230 nan 0.000 0.571 216 F N -0.158 119.474 119.950 -0.529 0.000 2.145 216 F HA -0.053 4.475 4.527 0.002 0.000 0.458 216 F C -1.061 174.553 175.800 -0.310 0.000 1.218 216 F CA -0.261 57.558 58.000 -0.301 0.000 1.489 216 F CB -2.669 36.276 39.000 -0.092 0.000 2.341 216 F HN 0.453 nan 8.300 nan 0.000 0.736 217 F N 1.867 121.837 119.950 0.033 0.000 2.662 217 F HA 0.862 5.391 4.527 0.003 0.000 0.312 217 F C 0.069 175.875 175.800 0.009 0.000 1.113 217 F CA -1.037 56.977 58.000 0.025 0.000 0.951 217 F CB 1.734 40.747 39.000 0.021 0.000 1.344 217 F HN 1.617 nan 8.300 nan 0.000 0.462 218 F N 0.191 120.297 119.950 0.260 0.000 2.627 218 F HA 0.541 5.069 4.527 0.002 0.000 0.344 218 F C 0.516 176.325 175.800 0.015 0.000 1.505 218 F CA -0.291 57.771 58.000 0.104 0.000 1.111 218 F CB -0.335 38.713 39.000 0.080 0.000 1.585 218 F HN 0.513 nan 8.300 nan 0.000 0.582 219 K N -0.096 120.268 120.400 -0.060 0.000 2.283 219 K HA 0.404 4.725 4.320 0.002 0.000 0.202 219 K C 1.380 177.927 176.600 -0.088 0.000 1.048 219 K CA 1.238 57.422 56.287 -0.171 0.000 0.948 219 K CB -1.661 30.675 32.500 -0.273 0.000 0.742 219 K HN 1.997 nan 8.250 nan 0.000 0.458 220 L N 0.734 121.932 121.223 -0.042 0.000 2.694 220 L HA 0.584 4.925 4.340 0.002 0.000 0.287 220 L C 0.827 177.683 176.870 -0.022 0.000 1.249 220 L CA 1.046 55.871 54.840 -0.025 0.000 1.177 220 L CB -1.631 40.423 42.059 -0.007 0.000 1.435 220 L HN 1.062 nan 8.230 nan 0.000 0.440 221 I N 1.380 121.931 120.570 -0.032 0.000 2.727 221 I HA 0.616 4.787 4.170 0.002 0.000 0.262 221 I C 1.063 177.161 176.117 -0.032 0.000 1.611 221 I CA 0.117 61.400 61.300 -0.028 0.000 0.849 221 I CB 0.208 38.191 38.000 -0.029 0.000 1.539 221 I HN 2.184 nan 8.210 nan 0.000 0.527 222 G N 0.831 109.616 108.800 -0.026 0.000 2.729 222 G HA2 0.146 4.108 3.960 0.002 0.000 0.216 222 G HA3 0.146 4.108 3.960 0.002 0.000 0.216 222 G C 0.700 175.592 174.900 -0.014 0.000 1.252 222 G CA 0.811 45.899 45.100 -0.019 0.000 0.751 222 G HN 2.389 nan 8.290 nan 0.000 0.527 223 D N 2.024 122.416 120.400 -0.013 0.000 2.489 223 D HA 0.512 5.154 4.640 0.002 0.000 0.237 223 D C 0.449 176.742 176.300 -0.011 0.000 1.212 223 D CA 1.049 55.043 54.000 -0.010 0.000 1.058 223 D CB -0.527 nan 40.800 nan 0.000 1.098 223 D HN 0.450 nan 8.370 nan 0.000 0.509 224 T N 3.384 117.932 114.554 -0.011 0.000 2.776 224 T HA 0.421 4.772 4.350 0.002 0.000 0.292 224 T C -1.512 173.183 174.700 -0.008 0.000 0.921 224 T CA -0.690 61.403 62.100 -0.010 0.000 1.038 224 T CB 1.148 70.010 68.868 -0.011 0.000 0.910 224 T HN 0.384 nan 8.240 nan 0.000 0.536 225 P HA 0.483 nan 4.420 nan 0.000 0.231 225 P C -0.142 177.154 177.300 -0.006 0.000 1.833 225 P CA -0.063 63.033 63.100 -0.006 0.000 1.023 225 P CB -0.365 31.332 31.700 -0.006 0.000 1.643 226 I N 0.000 120.566 120.570 -0.006 0.000 2.984 226 I HA 0.000 4.171 4.170 0.002 0.000 0.288 226 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 226 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 226 I HN 0.000 nan 8.210 nan 0.000 0.494