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 1ra1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 I N 2.137 122.776 120.570 0.115 0.000 2.412 2 I HA 0.604 4.774 4.170 0.001 0.000 0.296 2 I C -0.364 175.852 176.117 0.165 0.000 0.987 2 I CA -0.606 60.773 61.300 0.131 0.000 1.180 2 I CB 2.163 40.279 38.000 0.193 0.000 1.340 2 I HN 0.742 nan 8.210 nan 0.000 0.455 3 S N 5.805 121.594 115.700 0.148 0.000 2.542 3 S HA 0.695 5.166 4.470 0.001 0.000 0.293 3 S C -0.846 173.874 174.600 0.200 0.000 1.089 3 S CA -0.576 57.754 58.200 0.216 0.000 0.961 3 S CB 2.051 65.433 63.200 0.304 0.000 1.062 3 S HN 0.199 nan 8.310 nan 0.000 0.483 4 L N 2.248 123.621 121.223 0.250 0.000 2.334 4 L HA 0.662 5.003 4.340 0.001 0.000 0.273 4 L C -0.418 176.610 176.870 0.263 0.000 1.013 4 L CA -0.416 54.590 54.840 0.277 0.000 0.816 4 L CB 1.317 43.560 42.059 0.307 0.000 1.278 4 L HN 0.689 nan 8.230 nan 0.000 0.431 5 I N 1.812 122.545 120.570 0.271 0.000 2.498 5 I HA 0.864 5.035 4.170 0.001 0.000 0.290 5 I C -1.046 175.227 176.117 0.260 0.000 1.032 5 I CA -0.150 61.284 61.300 0.224 0.000 1.073 5 I CB 1.543 39.593 38.000 0.083 0.000 1.251 5 I HN 0.712 nan 8.210 nan 0.000 0.426 6 A N 5.323 128.200 122.820 0.094 0.000 2.612 6 A HA 0.895 5.215 4.320 0.001 0.000 0.293 6 A C -1.702 175.847 177.584 -0.058 0.000 1.075 6 A CA -0.393 51.654 52.037 0.016 0.000 0.680 6 A CB 1.562 20.326 19.000 -0.392 0.000 1.279 6 A HN 1.039 nan 8.150 nan 0.000 0.411 7 A N 1.322 124.145 122.820 0.005 0.000 2.291 7 A HA 0.722 5.042 4.320 0.001 0.000 0.311 7 A C -0.510 177.040 177.584 -0.056 0.000 1.224 7 A CA -0.416 51.589 52.037 -0.054 0.000 0.821 7 A CB 0.046 19.050 19.000 0.007 0.000 1.172 7 A HN 1.714 nan 8.150 nan 0.000 0.494 8 L N 0.528 121.663 121.223 -0.147 0.000 2.354 8 L HA 1.016 5.357 4.340 0.001 0.000 0.269 8 L C 0.128 176.974 176.870 -0.039 0.000 1.005 8 L CA -0.912 53.904 54.840 -0.040 0.000 0.819 8 L CB 1.802 43.849 42.059 -0.020 0.000 1.311 8 L HN 0.625 nan 8.230 nan 0.000 0.423 9 A N 1.719 124.567 122.820 0.046 0.000 2.869 9 A HA 0.804 5.125 4.320 0.001 0.000 0.244 9 A C 0.149 177.783 177.584 0.084 0.000 1.374 9 A CA -0.091 51.955 52.037 0.015 0.000 0.913 9 A CB 0.819 19.874 19.000 0.090 0.000 1.589 9 A HN 1.017 nan 8.150 nan 0.000 0.485 10 V N -1.707 118.255 119.914 0.080 0.000 2.872 10 V HA 0.351 4.472 4.120 0.001 0.000 0.307 10 V C -0.061 176.111 176.094 0.131 0.000 1.072 10 V CA 0.775 63.130 62.300 0.092 0.000 1.148 10 V CB 0.299 32.163 31.823 0.068 0.000 0.954 10 V HN 0.904 nan 8.190 nan 0.000 0.490 11 D N 1.952 122.431 120.400 0.130 0.000 3.090 11 D HA -0.211 4.429 4.640 0.001 0.000 0.215 11 D C 0.868 177.331 176.300 0.271 0.000 1.140 11 D CA 1.176 55.275 54.000 0.165 0.000 0.937 11 D CB -1.000 39.897 40.800 0.161 0.000 1.108 11 D HN 1.058 nan 8.370 nan 0.000 0.420 12 R N -2.768 117.884 120.500 0.253 0.000 3.951 12 R HA -0.212 4.128 4.340 0.001 0.000 0.352 12 R C 0.010 176.506 176.300 0.327 0.000 1.178 12 R CA 0.853 57.146 56.100 0.322 0.000 0.949 12 R CB -2.269 28.267 30.300 0.393 0.000 1.452 12 R HN 0.218 nan 8.270 nan 0.000 0.540 13 V N 2.527 122.582 119.914 0.236 0.000 2.529 13 V HA 0.016 4.136 4.120 0.001 0.000 0.292 13 V C 1.873 178.041 176.094 0.123 0.000 1.028 13 V CA 1.113 63.454 62.300 0.068 0.000 1.074 13 V CB 0.798 32.662 31.823 0.068 0.000 0.958 13 V HN 0.350 nan 8.190 nan 0.000 0.481 14 I N 1.837 122.460 120.570 0.087 0.000 4.323 14 I HA 0.641 4.811 4.170 0.001 0.000 0.328 14 I C 0.775 176.964 176.117 0.119 0.000 1.310 14 I CA 0.177 61.584 61.300 0.178 0.000 1.186 14 I CB 0.744 38.910 38.000 0.276 0.000 1.130 14 I HN 0.604 nan 8.210 nan 0.000 0.411 15 G N 2.221 111.031 108.800 0.016 0.000 2.704 15 G HA2 0.730 4.690 3.960 0.001 0.000 0.293 15 G HA3 0.730 4.690 3.960 0.001 0.000 0.293 15 G C -1.102 173.752 174.900 -0.078 0.000 1.421 15 G CA -0.717 44.366 45.100 -0.027 0.000 0.870 15 G HN 0.268 nan 8.290 nan 0.000 0.492 16 M N -1.033 118.512 119.600 -0.091 0.000 2.813 16 M HA 0.608 5.088 4.480 0.001 0.000 0.270 16 M C 0.670 176.916 176.300 -0.090 0.000 1.267 16 M CA -0.841 54.404 55.300 -0.090 0.000 0.822 16 M CB 2.066 34.607 32.600 -0.098 0.000 1.671 16 M HN 0.537 nan 8.290 nan 0.000 0.468 17 E N 1.044 121.197 120.200 -0.077 0.000 2.031 17 E HA -0.083 4.268 4.350 0.001 0.000 0.193 17 E C -0.149 176.401 176.600 -0.082 0.000 0.994 17 E CA 1.685 58.041 56.400 -0.074 0.000 0.800 17 E CB 0.087 29.753 29.700 -0.057 0.000 0.752 17 E HN 0.744 nan 8.360 nan 0.000 0.447 18 N N -0.494 118.153 118.700 -0.089 0.000 2.447 18 N HA 0.368 5.109 4.740 0.001 0.000 0.271 18 N C -0.801 174.626 175.510 -0.138 0.000 1.226 18 N CA -0.347 52.643 53.050 -0.099 0.000 0.980 18 N CB 0.894 39.330 38.487 -0.086 0.000 1.206 18 N HN 0.184 nan 8.380 nan 0.000 0.558 19 A N 0.787 123.522 122.820 -0.143 0.000 2.520 19 A HA 0.091 4.411 4.320 0.001 0.000 0.235 19 A C 0.155 177.570 177.584 -0.280 0.000 1.065 19 A CA 0.014 51.935 52.037 -0.194 0.000 0.764 19 A CB -0.035 18.870 19.000 -0.158 0.000 1.002 19 A HN 0.475 nan 8.150 nan 0.000 0.502 20 M N 2.765 122.093 119.600 -0.455 0.000 2.245 20 M HA 0.193 4.674 4.480 0.001 0.000 0.344 20 M C -1.790 174.138 176.300 -0.620 0.000 1.170 20 M CA -2.156 52.690 55.300 -0.757 0.000 1.135 20 M CB 0.077 31.793 32.600 -1.474 0.000 1.574 20 M HN 0.418 nan 8.290 nan 0.000 0.452 21 P HA 0.259 nan 4.420 nan 0.000 0.209 21 P C -1.588 175.760 177.300 0.080 0.000 1.843 21 P CA -0.054 62.962 63.100 -0.141 0.000 0.985 21 P CB -0.654 31.032 31.700 -0.023 0.000 1.904 22 W N -0.472 120.849 121.300 0.035 0.000 3.066 22 W HA 0.568 5.228 4.660 -0.000 0.000 0.330 22 W C -2.129 174.415 176.519 0.042 0.000 1.253 22 W CA -1.334 56.064 57.345 0.087 0.000 1.187 22 W CB 0.206 29.631 29.460 -0.058 0.000 1.434 22 W HN -0.147 nan 8.180 nan 0.000 0.572 23 N N 1.495 120.479 118.700 0.474 0.000 2.549 23 N HA 0.540 5.280 4.740 0.001 0.000 0.281 23 N C -1.584 174.035 175.510 0.183 0.000 1.084 23 N CA -0.451 52.759 53.050 0.266 0.000 0.862 23 N CB 1.062 39.635 38.487 0.143 0.000 1.333 23 N HN 0.529 nan 8.380 nan 0.000 0.523 24 L N 4.626 125.942 121.223 0.155 0.000 2.556 24 L HA 0.423 4.763 4.340 0.001 0.000 0.243 24 L C -1.652 175.174 176.870 -0.074 0.000 1.331 24 L CA -1.478 53.320 54.840 -0.070 0.000 0.927 24 L CB 1.254 43.149 42.059 -0.273 0.000 1.219 24 L HN 0.380 nan 8.230 nan 0.000 0.490 25 P HA -0.190 nan 4.420 nan 0.000 0.218 25 P C 1.547 178.835 177.300 -0.021 0.000 1.148 25 P CA 1.172 64.265 63.100 -0.012 0.000 0.822 25 P CB 0.399 32.101 31.700 0.003 0.000 0.784 26 A N 0.077 122.838 122.820 -0.100 0.000 1.972 26 A HA -0.222 4.098 4.320 0.001 0.000 0.219 26 A C 2.136 179.766 177.584 0.077 0.000 1.169 26 A CA 2.104 54.119 52.037 -0.038 0.000 0.635 26 A CB -1.577 17.333 19.000 -0.150 0.000 0.810 26 A HN 0.215 nan 8.150 nan 0.000 0.446 27 D N -0.513 119.860 120.400 -0.046 0.000 2.224 27 D HA -0.045 4.596 4.640 0.001 0.000 0.205 27 D C 1.753 178.200 176.300 0.244 0.000 0.965 27 D CA 0.652 54.752 54.000 0.167 0.000 0.852 27 D CB -0.142 40.661 40.800 0.006 0.000 0.947 27 D HN 0.429 nan 8.370 nan 0.000 0.494 28 L N -0.003 121.300 121.223 0.134 0.000 2.093 28 L HA -0.040 4.300 4.340 0.001 0.000 0.208 28 L C 2.558 179.536 176.870 0.179 0.000 1.085 28 L CA 1.037 55.964 54.840 0.145 0.000 0.755 28 L CB -0.553 41.547 42.059 0.067 0.000 0.904 28 L HN 0.117 nan 8.230 nan 0.000 0.435 29 A N -0.220 122.683 122.820 0.138 0.000 1.898 29 A HA -0.254 4.066 4.320 0.001 0.000 0.216 29 A C 2.169 179.801 177.584 0.080 0.000 1.181 29 A CA 1.225 53.319 52.037 0.095 0.000 0.620 29 A CB -0.943 18.107 19.000 0.083 0.000 0.819 29 A HN 0.678 nan 8.150 nan 0.000 0.442 30 W N -0.161 121.076 121.300 -0.105 0.000 2.355 30 W HA -0.254 4.408 4.660 0.003 0.000 0.309 30 W C 1.888 178.301 176.519 -0.177 0.000 1.206 30 W CA 1.897 59.083 57.345 -0.265 0.000 1.284 30 W CB -0.594 28.565 29.460 -0.502 0.000 1.145 30 W HN 0.396 nan 8.180 nan 0.000 0.502 31 F N 2.313 122.213 119.950 -0.084 0.000 2.069 31 F HA -0.263 4.265 4.527 0.001 0.000 0.298 31 F C 2.715 178.361 175.800 -0.258 0.000 1.113 31 F CA 3.191 61.080 58.000 -0.184 0.000 1.214 31 F CB -0.860 38.135 39.000 -0.008 0.000 0.978 31 F HN -0.159 nan 8.300 nan 0.000 0.474 32 K N 0.337 120.678 120.400 -0.099 0.000 2.032 32 K HA -0.268 4.052 4.320 0.001 0.000 0.209 32 K C 2.474 178.885 176.600 -0.314 0.000 1.048 32 K CA 1.757 57.937 56.287 -0.178 0.000 0.927 32 K CB -0.425 32.090 32.500 0.023 0.000 0.712 32 K HN 0.295 nan 8.250 nan 0.000 0.441 33 R N 0.422 120.738 120.500 -0.306 0.000 2.096 33 R HA -0.060 4.280 4.340 0.001 0.000 0.235 33 R C 1.745 177.756 176.300 -0.482 0.000 1.127 33 R CA 1.743 57.642 56.100 -0.335 0.000 0.968 33 R CB -0.088 30.026 30.300 -0.308 0.000 0.861 33 R HN 0.342 nan 8.270 nan 0.000 0.440 34 N N -0.640 117.629 118.700 -0.718 0.000 2.457 34 N HA -0.078 4.663 4.740 0.001 0.000 0.180 34 N C 1.057 176.115 175.510 -0.754 0.000 1.050 34 N CA 1.644 54.177 53.050 -0.861 0.000 0.906 34 N CB 0.450 38.142 38.487 -1.325 0.000 0.968 34 N HN 0.438 nan 8.380 nan 0.000 0.445 35 T N -2.368 111.753 114.554 -0.722 0.000 3.010 35 T HA 0.160 4.511 4.350 0.001 0.000 0.257 35 T C 0.658 175.124 174.700 -0.390 0.000 1.020 35 T CA -0.440 61.297 62.100 -0.603 0.000 0.938 35 T CB 0.058 68.436 68.868 -0.817 0.000 1.049 35 T HN -0.155 nan 8.240 nan 0.000 0.522 36 L N 3.696 124.716 121.223 -0.338 0.000 2.615 36 L HA 0.129 4.469 4.340 0.001 0.000 0.284 36 L C 0.045 176.809 176.870 -0.176 0.000 1.237 36 L CA 0.856 55.565 54.840 -0.218 0.000 0.905 36 L CB -0.928 41.021 42.059 -0.182 0.000 1.149 36 L HN 0.380 nan 8.230 nan 0.000 0.499 37 D N 2.657 122.978 120.400 -0.132 0.000 2.811 37 D HA -0.234 4.406 4.640 0.001 0.000 0.231 37 D C -0.150 176.083 176.300 -0.111 0.000 1.157 37 D CA 0.939 54.877 54.000 -0.105 0.000 0.716 37 D CB -0.703 40.044 40.800 -0.088 0.000 1.077 37 D HN 0.616 nan 8.370 nan 0.000 0.428 38 K N -0.019 120.301 120.400 -0.135 0.000 2.426 38 K HA 0.496 4.817 4.320 0.001 0.000 0.251 38 K C -2.624 173.902 176.600 -0.122 0.000 0.941 38 K CA -1.728 54.481 56.287 -0.129 0.000 0.808 38 K CB 2.637 35.039 32.500 -0.164 0.000 1.265 38 K HN -0.214 nan 8.250 nan 0.000 0.432 39 P HA 0.038 nan 4.420 nan 0.000 0.275 39 P C -0.733 176.496 177.300 -0.118 0.000 1.227 39 P CA -0.479 62.561 63.100 -0.100 0.000 0.781 39 P CB 0.766 32.416 31.700 -0.084 0.000 0.906 40 V N 1.445 121.290 119.914 -0.115 0.000 2.555 40 V HA 0.601 4.721 4.120 0.001 0.000 0.302 40 V C -0.250 175.763 176.094 -0.136 0.000 1.038 40 V CA -0.891 61.340 62.300 -0.115 0.000 0.887 40 V CB 1.628 33.410 31.823 -0.069 0.000 0.991 40 V HN 0.305 nan 8.190 nan 0.000 0.434 41 I N 6.374 126.839 120.570 -0.175 0.000 2.404 41 I HA 0.669 4.839 4.170 0.001 0.000 0.293 41 I C 0.016 176.015 176.117 -0.196 0.000 0.992 41 I CA -0.489 60.678 61.300 -0.221 0.000 1.149 41 I CB 1.762 39.547 38.000 -0.358 0.000 1.315 41 I HN 0.882 nan 8.210 nan 0.000 0.446 42 M N 4.325 123.829 119.600 -0.160 0.000 2.575 42 M HA 0.748 5.228 4.480 0.001 0.000 0.284 42 M C -0.641 175.603 176.300 -0.093 0.000 1.253 42 M CA -0.654 54.578 55.300 -0.114 0.000 0.861 42 M CB 2.060 34.635 32.600 -0.043 0.000 1.733 42 M HN 0.474 nan 8.290 nan 0.000 0.462 43 G N 0.785 109.553 108.800 -0.053 0.000 2.504 43 G HA2 0.320 4.280 3.960 0.001 0.000 0.288 43 G HA3 0.320 4.280 3.960 0.001 0.000 0.288 43 G C 0.269 175.169 174.900 0.000 0.000 1.182 43 G CA -0.644 44.444 45.100 -0.020 0.000 0.894 43 G HN 0.934 nan 8.290 nan 0.000 0.521 44 R N -0.829 119.653 120.500 -0.030 0.000 2.105 44 R HA -0.135 4.205 4.340 0.001 0.000 0.239 44 R C 1.988 178.289 176.300 0.001 0.000 1.135 44 R CA 1.452 57.556 56.100 0.008 0.000 0.967 44 R CB -0.404 29.866 30.300 -0.051 0.000 0.861 44 R HN 0.723 nan 8.270 nan 0.000 0.442 45 H N -0.753 118.388 119.070 0.119 0.000 2.357 45 H HA -0.039 4.518 4.556 0.002 0.000 0.301 45 H C 1.943 177.302 175.328 0.052 0.000 1.082 45 H CA 1.845 57.940 56.048 0.079 0.000 1.342 45 H CB -0.298 29.490 29.762 0.043 0.000 1.389 45 H HN 0.195 nan 8.280 nan 0.000 0.511 46 T N 1.400 116.044 114.554 0.149 0.000 2.821 46 T HA -0.163 4.188 4.350 0.001 0.000 0.267 46 T C 1.814 176.563 174.700 0.082 0.000 1.046 46 T CA 0.952 63.097 62.100 0.075 0.000 1.139 46 T CB -0.345 68.543 68.868 0.033 0.000 0.871 46 T HN 0.578 nan 8.240 nan 0.000 0.454 47 W N 2.165 123.430 121.300 -0.058 0.000 2.335 47 W HA -0.186 4.479 4.660 0.008 0.000 0.311 47 W C 1.760 178.267 176.519 -0.020 0.000 1.213 47 W CA 1.341 58.641 57.345 -0.075 0.000 1.274 47 W CB -0.176 29.204 29.460 -0.133 0.000 1.148 47 W HN 0.367 nan 8.180 nan 0.000 0.498 48 E N 0.283 120.362 120.200 -0.202 0.000 2.110 48 E HA -0.215 4.136 4.350 0.001 0.000 0.193 48 E C 2.407 178.861 176.600 -0.243 0.000 0.988 48 E CA 2.078 58.309 56.400 -0.282 0.000 0.804 48 E CB -0.279 29.424 29.700 0.005 0.000 0.745 48 E HN 0.284 nan 8.360 nan 0.000 0.458 49 S N 0.360 115.979 115.700 -0.136 0.000 2.436 49 S HA -0.028 4.442 4.470 0.001 0.000 0.228 49 S C 1.975 176.465 174.600 -0.184 0.000 1.014 49 S CA 0.375 58.496 58.200 -0.131 0.000 0.950 49 S CB -0.208 62.948 63.200 -0.074 0.000 0.784 49 S HN 0.158 nan 8.310 nan 0.000 0.504 50 I N 1.596 122.030 120.570 -0.227 0.000 2.500 50 I HA 0.087 4.257 4.170 0.001 0.000 0.252 50 I C 2.381 178.312 176.117 -0.311 0.000 1.142 50 I CA 0.835 62.001 61.300 -0.222 0.000 1.451 50 I CB -0.850 37.051 38.000 -0.164 0.000 1.093 50 I HN 0.560 nan 8.210 nan 0.000 0.430 51 G N 1.753 110.231 108.800 -0.536 0.000 2.257 51 G HA2 -0.323 3.637 3.960 0.001 0.000 0.267 51 G HA3 -0.323 3.637 3.960 0.001 0.000 0.267 51 G C 0.420 174.978 174.900 -0.570 0.000 0.984 51 G CA 0.805 45.553 45.100 -0.586 0.000 0.626 51 G HN 0.531 nan 8.290 nan 0.000 0.540 52 R N -1.010 119.218 120.500 -0.454 0.000 2.764 52 R HA 0.662 5.003 4.340 0.001 0.000 0.270 52 R C -3.391 172.942 176.300 0.056 0.000 1.014 52 R CA -2.204 53.805 56.100 -0.152 0.000 0.904 52 R CB 0.742 31.017 30.300 -0.043 0.000 1.236 52 R HN 0.058 nan 8.270 nan 0.000 0.466 53 P HA 0.145 nan 4.420 nan 0.000 0.274 53 P C -0.566 176.825 177.300 0.152 0.000 1.231 53 P CA -0.411 62.879 63.100 0.318 0.000 0.790 53 P CB 0.540 32.365 31.700 0.209 0.000 0.951 54 L N 4.225 125.528 121.223 0.132 0.000 2.319 54 L HA 0.269 4.609 4.340 0.001 0.000 0.280 54 L C -1.901 174.997 176.870 0.047 0.000 1.099 54 L CA -1.917 52.974 54.840 0.086 0.000 0.828 54 L CB 0.319 42.434 42.059 0.093 0.000 1.150 54 L HN 0.196 nan 8.230 nan 0.000 0.442 55 P HA 0.065 nan 4.420 nan 0.000 0.271 55 P C 0.572 177.868 177.300 -0.008 0.000 1.218 55 P CA 0.131 63.239 63.100 0.014 0.000 0.780 55 P CB 0.775 32.482 31.700 0.012 0.000 0.901 56 G N 2.117 110.907 108.800 -0.017 0.000 2.323 56 G HA2 -0.270 3.690 3.960 0.001 0.000 0.292 56 G HA3 -0.270 3.690 3.960 0.001 0.000 0.292 56 G C -0.247 174.621 174.900 -0.054 0.000 1.040 56 G CA -0.032 45.047 45.100 -0.035 0.000 0.942 56 G HN 0.708 nan 8.290 nan 0.000 0.506 57 R N -1.108 119.363 120.500 -0.047 0.000 2.563 57 R HA 0.350 4.691 4.340 0.001 0.000 0.262 57 R C -0.204 176.063 176.300 -0.054 0.000 1.128 57 R CA -0.958 55.105 56.100 -0.062 0.000 0.969 57 R CB 1.412 31.668 30.300 -0.072 0.000 1.251 57 R HN 0.258 nan 8.270 nan 0.000 0.442 58 K N 2.562 122.922 120.400 -0.066 0.000 2.379 58 K HA 0.145 4.465 4.320 0.001 0.000 0.284 58 K C -0.749 175.796 176.600 -0.093 0.000 1.044 58 K CA 0.042 56.286 56.287 -0.071 0.000 0.974 58 K CB 0.545 33.005 32.500 -0.067 0.000 0.962 58 K HN 0.552 nan 8.250 nan 0.000 0.474 59 N N 5.460 124.090 118.700 -0.116 0.000 2.444 59 N HA 0.258 4.998 4.740 0.001 0.000 0.262 59 N C -1.002 174.346 175.510 -0.270 0.000 0.974 59 N CA -0.529 52.419 53.050 -0.171 0.000 0.933 59 N CB 1.168 39.560 38.487 -0.157 0.000 1.137 59 N HN 0.414 nan 8.380 nan 0.000 0.498 60 I N 3.350 123.764 120.570 -0.260 0.000 2.362 60 I HA 0.323 4.493 4.170 0.001 0.000 0.289 60 I C -0.694 175.204 176.117 -0.365 0.000 0.994 60 I CA -0.669 60.456 61.300 -0.291 0.000 1.158 60 I CB 1.201 39.093 38.000 -0.180 0.000 1.315 60 I HN 0.291 nan 8.210 nan 0.000 0.451 61 I N 7.351 127.581 120.570 -0.567 0.000 2.354 61 I HA 0.367 4.538 4.170 0.001 0.000 0.292 61 I C -0.231 175.686 176.117 -0.333 0.000 0.989 61 I CA -0.637 60.278 61.300 -0.642 0.000 1.188 61 I CB 1.356 38.519 38.000 -1.394 0.000 1.342 61 I HN 0.359 nan 8.210 nan 0.000 0.457 62 L N 5.067 126.198 121.223 -0.153 0.000 2.275 62 L HA 0.647 4.988 4.340 0.001 0.000 0.288 62 L C 0.123 177.022 176.870 0.048 0.000 1.046 62 L CA -0.053 54.781 54.840 -0.010 0.000 0.805 62 L CB 1.327 43.407 42.059 0.035 0.000 1.193 62 L HN 0.703 nan 8.230 nan 0.000 0.426 63 S N 0.150 115.925 115.700 0.125 0.000 2.537 63 S HA 0.246 4.716 4.470 0.001 0.000 0.270 63 S C 0.542 175.200 174.600 0.096 0.000 1.142 63 S CA -0.141 58.145 58.200 0.143 0.000 0.870 63 S CB 1.726 65.091 63.200 0.275 0.000 1.112 63 S HN 0.661 nan 8.310 nan 0.000 0.466 64 S N 2.579 118.314 115.700 0.058 0.000 2.461 64 S HA 0.114 4.584 4.470 0.001 0.000 0.228 64 S C 0.592 175.204 174.600 0.021 0.000 1.005 64 S CA 0.177 58.400 58.200 0.038 0.000 0.942 64 S CB -0.212 63.005 63.200 0.029 0.000 0.776 64 S HN 0.679 nan 8.310 nan 0.000 0.514 65 Q N 1.776 121.584 119.800 0.012 0.000 2.199 65 Q HA 0.538 4.878 4.340 0.001 0.000 0.232 65 Q C -2.729 173.214 176.000 -0.096 0.000 0.969 65 Q CA -2.448 53.333 55.803 -0.036 0.000 0.925 65 Q CB -0.411 28.301 28.738 -0.044 0.000 1.198 65 Q HN 0.159 nan 8.270 nan 0.000 0.494 66 P HA 0.081 nan 4.420 nan 0.000 0.269 66 P C -0.165 176.811 177.300 -0.540 0.000 1.209 66 P CA 0.049 62.997 63.100 -0.252 0.000 0.776 66 P CB 0.314 31.893 31.700 -0.202 0.000 0.876 67 G N 0.532 108.799 108.800 -0.890 0.000 2.503 67 G HA2 0.389 4.350 3.960 0.001 0.000 0.257 67 G HA3 0.389 4.350 3.960 0.001 0.000 0.257 67 G C 0.370 174.529 174.900 -1.235 0.000 1.214 67 G CA -0.317 43.506 45.100 -2.128 0.000 0.839 67 G HN 0.526 nan 8.290 nan 0.000 0.559 68 T N -1.871 112.020 114.554 -1.106 0.000 3.266 68 T HA 0.329 4.679 4.350 0.001 0.000 0.278 68 T C -0.265 174.439 174.700 0.007 0.000 1.010 68 T CA -0.408 61.485 62.100 -0.345 0.000 0.909 68 T CB 0.312 69.091 68.868 -0.148 0.000 1.122 68 T HN 0.423 nan 8.240 nan 0.000 0.536 69 D N 0.437 120.902 120.400 0.108 0.000 2.369 69 D HA 0.156 4.796 4.640 0.001 0.000 0.212 69 D C -0.567 175.939 176.300 0.342 0.000 1.326 69 D CA -0.277 53.914 54.000 0.318 0.000 0.933 69 D CB 1.475 42.593 40.800 0.529 0.000 1.516 69 D HN -0.116 nan 8.370 nan 0.000 0.557 70 D N 1.779 122.280 120.400 0.168 0.000 2.378 70 D HA -0.021 4.620 4.640 0.001 0.000 0.222 70 D C 1.700 178.065 176.300 0.108 0.000 0.980 70 D CA 0.474 54.548 54.000 0.122 0.000 0.907 70 D CB 0.287 41.122 40.800 0.058 0.000 0.899 70 D HN 0.403 nan 8.370 nan 0.000 0.527 71 R N 0.049 120.620 120.500 0.119 0.000 2.235 71 R HA 0.032 4.372 4.340 0.001 0.000 0.213 71 R C 0.915 177.213 176.300 -0.003 0.000 1.059 71 R CA 0.331 56.475 56.100 0.073 0.000 0.997 71 R CB 0.283 30.653 30.300 0.116 0.000 0.884 71 R HN 0.145 nan 8.270 nan 0.000 0.462 72 V N -3.430 116.438 119.914 -0.076 0.000 3.166 72 V HA 0.488 4.609 4.120 0.001 0.000 0.317 72 V C -0.083 175.856 176.094 -0.259 0.000 1.136 72 V CA -1.015 61.108 62.300 -0.295 0.000 1.035 72 V CB 2.014 33.395 31.823 -0.736 0.000 1.110 72 V HN -0.216 nan 8.190 nan 0.000 0.450 73 T N 1.475 115.824 114.554 -0.341 0.000 2.767 73 T HA 0.494 4.845 4.350 0.001 0.000 0.284 73 T C -1.125 173.359 174.700 -0.361 0.000 0.973 73 T CA 0.290 62.271 62.100 -0.198 0.000 0.996 73 T CB 0.537 69.323 68.868 -0.136 0.000 0.927 73 T HN 0.659 nan 8.240 nan 0.000 0.456 74 W N 3.301 124.512 121.300 -0.149 0.000 2.433 74 W HA 0.593 5.251 4.660 -0.004 0.000 0.315 74 W C -0.197 176.268 176.519 -0.089 0.000 1.087 74 W CA -0.709 56.550 57.345 -0.144 0.000 1.205 74 W CB 1.019 30.396 29.460 -0.139 0.000 1.288 74 W HN 0.512 nan 8.180 nan 0.000 0.504 75 V N 0.061 120.036 119.914 0.101 0.000 3.001 75 V HA 0.558 4.678 4.120 0.001 0.000 0.314 75 V C 0.000 176.145 176.094 0.085 0.000 1.099 75 V CA -1.553 60.791 62.300 0.073 0.000 0.989 75 V CB 2.352 34.194 31.823 0.031 0.000 1.040 75 V HN 0.634 nan 8.190 nan 0.000 0.434 76 K N 1.392 121.832 120.400 0.065 0.000 2.399 76 K HA 0.426 4.747 4.320 0.001 0.000 0.204 76 K C 0.209 176.834 176.600 0.042 0.000 1.023 76 K CA 0.588 56.908 56.287 0.055 0.000 1.127 76 K CB 0.624 33.149 32.500 0.041 0.000 0.856 76 K HN 1.008 nan 8.250 nan 0.000 0.514 77 S N -2.446 113.280 115.700 0.044 0.000 2.595 77 S HA 0.155 4.626 4.470 0.001 0.000 0.270 77 S C 0.740 175.366 174.600 0.044 0.000 1.145 77 S CA -0.946 57.273 58.200 0.031 0.000 0.825 77 S CB 1.150 64.359 63.200 0.014 0.000 1.107 77 S HN -0.210 nan 8.310 nan 0.000 0.461 78 V N 1.467 121.384 119.914 0.005 0.000 2.255 78 V HA -0.175 3.946 4.120 0.001 0.000 0.247 78 V C 2.147 178.258 176.094 0.028 0.000 1.051 78 V CA 2.505 64.791 62.300 -0.024 0.000 1.018 78 V CB -0.909 30.762 31.823 -0.253 0.000 0.641 78 V HN 0.936 nan 8.190 nan 0.000 0.445 79 D N -0.255 120.143 120.400 -0.002 0.000 2.149 79 D HA -0.189 4.451 4.640 0.001 0.000 0.198 79 D C 2.133 178.459 176.300 0.042 0.000 0.990 79 D CA 1.383 55.395 54.000 0.019 0.000 0.839 79 D CB -0.174 40.629 40.800 0.004 0.000 0.948 79 D HN 0.578 nan 8.370 nan 0.000 0.460 80 E N 0.487 120.711 120.200 0.041 0.000 2.208 80 E HA -0.003 4.348 4.350 0.001 0.000 0.193 80 E C 2.094 178.726 176.600 0.052 0.000 0.988 80 E CA 0.566 56.990 56.400 0.039 0.000 0.828 80 E CB 0.057 29.777 29.700 0.034 0.000 0.763 80 E HN 0.181 nan 8.360 nan 0.000 0.478 81 A N 1.062 123.935 122.820 0.087 0.000 1.933 81 A HA -0.177 4.143 4.320 0.001 0.000 0.218 81 A C 2.122 179.755 177.584 0.083 0.000 1.175 81 A CA 1.023 53.114 52.037 0.091 0.000 0.628 81 A CB -0.494 18.618 19.000 0.188 0.000 0.814 81 A HN 0.142 nan 8.150 nan 0.000 0.444 82 I N -0.246 120.400 120.570 0.127 0.000 2.179 82 I HA -0.283 3.887 4.170 0.001 0.000 0.242 82 I C 2.964 179.114 176.117 0.055 0.000 1.088 82 I CA 1.165 62.531 61.300 0.110 0.000 1.357 82 I CB -0.320 37.768 38.000 0.146 0.000 1.051 82 I HN 0.345 nan 8.210 nan 0.000 0.409 83 A N 0.596 123.443 122.820 0.044 0.000 1.933 83 A HA -0.104 4.216 4.320 0.001 0.000 0.218 83 A C 2.426 180.018 177.584 0.013 0.000 1.175 83 A CA 1.642 53.694 52.037 0.025 0.000 0.628 83 A CB -0.778 18.235 19.000 0.023 0.000 0.814 83 A HN 0.435 nan 8.150 nan 0.000 0.444 84 A N -1.649 121.177 122.820 0.010 0.000 2.216 84 A HA -0.023 4.297 4.320 0.001 0.000 0.214 84 A C 1.919 179.493 177.584 -0.017 0.000 1.160 84 A CA 1.283 53.316 52.037 -0.007 0.000 0.725 84 A CB -0.974 18.015 19.000 -0.019 0.000 0.784 84 A HN 0.578 nan 8.150 nan 0.000 0.472 85 C N -1.687 117.606 119.300 -0.011 0.000 2.563 85 C HA 0.454 4.914 4.460 0.001 0.000 0.268 85 C C 1.786 176.766 174.990 -0.017 0.000 1.365 85 C CA 0.326 59.330 59.018 -0.023 0.000 1.754 85 C CB -1.488 26.240 27.740 -0.020 0.000 1.932 85 C HN 1.044 nan 8.230 nan 0.000 0.536 86 G N 0.764 109.560 108.800 -0.007 0.000 2.693 86 G HA2 -0.211 3.750 3.960 0.001 0.000 0.226 86 G HA3 -0.211 3.750 3.960 0.001 0.000 0.226 86 G C -0.810 174.088 174.900 -0.003 0.000 1.354 86 G CA 0.062 45.159 45.100 -0.006 0.000 0.873 86 G HN 0.345 nan 8.290 nan 0.000 0.562 87 D N 0.600 120.997 120.400 -0.005 0.000 2.494 87 D HA 0.474 5.114 4.640 0.001 0.000 0.217 87 D C 0.674 176.969 176.300 -0.008 0.000 1.153 87 D CA 0.608 54.606 54.000 -0.003 0.000 0.954 87 D CB 0.362 41.161 40.800 -0.002 0.000 1.034 87 D HN 1.128 nan 8.370 nan 0.000 0.518 88 V N 1.781 121.690 119.914 -0.009 0.000 2.960 88 V HA 0.641 4.761 4.120 0.001 0.000 0.315 88 V C -1.637 174.450 176.094 -0.011 0.000 1.087 88 V CA -1.438 60.852 62.300 -0.017 0.000 0.982 88 V CB 1.487 33.294 31.823 -0.027 0.000 1.039 88 V HN 0.107 nan 8.190 nan 0.000 0.437 89 P HA 0.091 nan 4.420 nan 0.000 0.217 89 P C 0.115 177.414 177.300 -0.002 0.000 1.151 89 P CA 1.065 64.160 63.100 -0.009 0.000 0.828 89 P CB 0.357 32.048 31.700 -0.015 0.000 0.788 90 E N -0.614 119.578 120.200 -0.014 0.000 2.321 90 E HA 0.410 4.760 4.350 0.001 0.000 0.281 90 E C -1.312 175.270 176.600 -0.030 0.000 0.910 90 E CA -0.572 55.825 56.400 -0.005 0.000 0.770 90 E CB 1.454 31.152 29.700 -0.002 0.000 1.225 90 E HN -0.130 nan 8.360 nan 0.000 0.417 91 I N 4.267 124.826 120.570 -0.017 0.000 2.359 91 I HA 0.320 4.490 4.170 0.001 0.000 0.294 91 I C -0.218 175.861 176.117 -0.062 0.000 0.987 91 I CA -0.851 60.420 61.300 -0.049 0.000 1.225 91 I CB 1.281 39.261 38.000 -0.033 0.000 1.366 91 I HN 0.412 nan 8.210 nan 0.000 0.466 92 M N 6.514 126.047 119.600 -0.111 0.000 2.180 92 M HA 0.359 4.839 4.480 0.001 0.000 0.350 92 M C -0.596 175.629 176.300 -0.125 0.000 1.125 92 M CA -0.768 54.462 55.300 -0.117 0.000 1.031 92 M CB 1.400 33.881 32.600 -0.199 0.000 1.623 92 M HN 0.151 nan 8.290 nan 0.000 0.451 93 V N 5.824 125.688 119.914 -0.083 0.000 2.364 93 V HA 0.309 4.429 4.120 0.001 0.000 0.272 93 V C 1.119 177.259 176.094 0.077 0.000 1.036 93 V CA -0.329 61.894 62.300 -0.130 0.000 0.880 93 V CB 0.845 32.539 31.823 -0.216 0.000 0.991 93 V HN 0.876 nan 8.190 nan 0.000 0.460 94 I N 1.897 122.479 120.570 0.019 0.000 3.941 94 I HA 0.763 4.934 4.170 0.001 0.000 0.335 94 I C 0.641 176.746 176.117 -0.021 0.000 1.402 94 I CA 0.082 61.478 61.300 0.160 0.000 1.112 94 I CB 0.176 38.324 38.000 0.248 0.000 1.043 94 I HN 0.726 nan 8.210 nan 0.000 0.395 95 G N 0.159 108.686 108.800 -0.455 0.000 2.357 95 G HA2 0.261 4.221 3.960 0.001 0.000 0.643 95 G HA3 0.261 4.221 3.960 0.001 0.000 0.643 95 G C -0.424 174.222 174.900 -0.422 0.000 1.358 95 G CA -0.549 44.067 45.100 -0.807 0.000 0.986 95 G HN 0.478 nan 8.290 nan 0.000 0.620 96 G N -0.937 107.687 108.800 -0.293 0.000 2.695 96 G HA2 0.639 4.600 3.960 0.001 0.000 0.213 96 G HA3 0.639 4.600 3.960 0.001 0.000 0.213 96 G C 1.561 176.309 174.900 -0.253 0.000 1.406 96 G CA 0.720 45.661 45.100 -0.265 0.000 1.049 96 G HN 1.848 nan 8.290 nan 0.000 0.573 97 G N -0.635 108.204 108.800 0.065 0.000 2.469 97 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 97 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 97 G C 1.807 176.789 174.900 0.135 0.000 1.150 97 G CA 0.938 46.158 45.100 0.201 0.000 0.763 97 G HN 0.456 nan 8.290 nan 0.000 0.561 98 R N -0.551 120.004 120.500 0.091 0.000 2.092 98 R HA 0.021 4.361 4.340 0.001 0.000 0.231 98 R C 2.728 179.086 176.300 0.096 0.000 1.119 98 R CA 0.959 57.114 56.100 0.092 0.000 0.970 98 R CB -0.282 30.074 30.300 0.093 0.000 0.864 98 R HN 0.327 nan 8.270 nan 0.000 0.440 99 V N -0.103 119.850 119.914 0.063 0.000 2.307 99 V HA -0.246 3.874 4.120 0.001 0.000 0.245 99 V C 1.802 178.051 176.094 0.258 0.000 1.045 99 V CA 1.582 63.962 62.300 0.133 0.000 1.024 99 V CB -0.541 31.285 31.823 0.004 0.000 0.651 99 V HN 0.256 nan 8.190 nan 0.000 0.449 100 Y N 0.839 121.230 120.300 0.151 0.000 2.181 100 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 100 Y C 2.616 178.530 175.900 0.024 0.000 1.146 100 Y CA 1.524 59.674 58.100 0.083 0.000 1.164 100 Y CB -0.729 37.671 38.460 -0.099 0.000 0.982 100 Y HN 0.426 nan 8.280 nan 0.000 0.515 101 E N 0.175 120.476 120.200 0.170 0.000 2.118 101 E HA -0.279 4.072 4.350 0.001 0.000 0.195 101 E C 1.797 178.439 176.600 0.070 0.000 0.992 101 E CA 1.739 58.184 56.400 0.075 0.000 0.804 101 E CB -0.106 29.633 29.700 0.065 0.000 0.741 101 E HN 0.589 nan 8.360 nan 0.000 0.458 102 Q N -1.127 118.717 119.800 0.073 0.000 2.269 102 Q HA -0.030 4.310 4.340 0.001 0.000 0.201 102 Q C 1.556 177.456 176.000 -0.167 0.000 0.946 102 Q CA 0.895 56.657 55.803 -0.068 0.000 0.877 102 Q CB 0.112 28.754 28.738 -0.160 0.000 0.963 102 Q HN 0.318 nan 8.270 nan 0.000 0.472 103 F N -0.340 119.661 119.950 0.085 0.000 2.569 103 F HA -0.020 4.504 4.527 -0.005 0.000 0.295 103 F C 1.747 177.626 175.800 0.131 0.000 1.115 103 F CA -0.000 58.063 58.000 0.106 0.000 1.450 103 F CB 0.052 39.128 39.000 0.127 0.000 1.107 103 F HN 0.061 nan 8.300 nan 0.000 0.563 104 L N 2.251 123.637 121.223 0.272 0.000 1.997 104 L HA -0.160 4.181 4.340 0.001 0.000 0.216 104 L C -0.646 176.375 176.870 0.251 0.000 1.074 104 L CA 2.326 57.311 54.840 0.241 0.000 0.763 104 L CB -1.900 40.238 42.059 0.131 0.000 0.890 104 L HN -0.087 nan 8.230 nan 0.000 0.434 105 P HA -0.175 nan 4.420 nan 0.000 0.223 105 P C 0.715 178.087 177.300 0.120 0.000 1.144 105 P CA 1.639 64.816 63.100 0.128 0.000 0.783 105 P CB -0.132 31.608 31.700 0.066 0.000 0.771 106 K N -1.488 119.003 120.400 0.151 0.000 2.358 106 K HA 0.346 4.666 4.320 0.001 0.000 0.200 106 K C 0.837 177.558 176.600 0.201 0.000 1.030 106 K CA -0.270 56.103 56.287 0.144 0.000 1.097 106 K CB 0.643 33.228 32.500 0.142 0.000 0.862 106 K HN 0.009 nan 8.250 nan 0.000 0.534 107 A N 1.087 124.072 122.820 0.275 0.000 2.322 107 A HA 0.144 4.464 4.320 0.001 0.000 0.269 107 A C 0.637 178.403 177.584 0.303 0.000 1.094 107 A CA -0.227 51.997 52.037 0.312 0.000 0.807 107 A CB 0.531 19.765 19.000 0.389 0.000 1.047 107 A HN 0.052 nan 8.150 nan 0.000 0.487 108 Q N -0.163 119.793 119.800 0.261 0.000 2.316 108 Q HA 0.196 4.536 4.340 0.001 0.000 0.235 108 Q C 0.095 176.290 176.000 0.326 0.000 0.863 108 Q CA 0.728 56.650 55.803 0.199 0.000 0.939 108 Q CB 0.582 29.384 28.738 0.107 0.000 1.108 108 Q HN 0.747 nan 8.270 nan 0.000 0.522 109 K N 0.191 120.795 120.400 0.341 0.000 2.502 109 K HA 0.592 4.912 4.320 0.001 0.000 0.257 109 K C -1.608 175.065 176.600 0.122 0.000 0.938 109 K CA -0.419 56.012 56.287 0.240 0.000 0.819 109 K CB 1.562 34.096 32.500 0.056 0.000 1.333 109 K HN -0.094 nan 8.250 nan 0.000 0.434 110 L N 3.431 124.603 121.223 -0.086 0.000 2.386 110 L HA 0.503 4.843 4.340 0.001 0.000 0.271 110 L C -1.430 175.348 176.870 -0.153 0.000 0.993 110 L CA -1.019 53.723 54.840 -0.163 0.000 0.819 110 L CB 1.637 43.401 42.059 -0.493 0.000 1.294 110 L HN 0.611 nan 8.230 nan 0.000 0.414 111 Y N 3.676 123.954 120.300 -0.037 0.000 2.388 111 Y HA 0.596 5.145 4.550 -0.000 0.000 0.328 111 Y C -0.345 175.598 175.900 0.072 0.000 0.963 111 Y CA -0.534 57.638 58.100 0.120 0.000 1.240 111 Y CB 1.223 39.752 38.460 0.114 0.000 1.118 111 Y HN 0.287 nan 8.280 nan 0.000 0.484 112 L N 2.806 124.101 121.223 0.120 0.000 2.346 112 L HA 0.697 5.037 4.340 0.001 0.000 0.274 112 L C -0.269 176.498 176.870 -0.171 0.000 1.007 112 L CA -0.840 53.885 54.840 -0.193 0.000 0.818 112 L CB 2.261 43.952 42.059 -0.612 0.000 1.284 112 L HN 0.417 nan 8.230 nan 0.000 0.424 113 T N 0.876 115.289 114.554 -0.233 0.000 2.788 113 T HA 0.351 4.702 4.350 0.001 0.000 0.296 113 T C -0.448 174.032 174.700 -0.367 0.000 1.009 113 T CA -0.517 61.450 62.100 -0.221 0.000 0.949 113 T CB 0.105 68.918 68.868 -0.092 0.000 0.946 113 T HN 0.302 nan 8.240 nan 0.000 0.453 114 H N 3.439 122.425 119.070 -0.140 0.000 2.562 114 H HA 0.402 4.959 4.556 0.001 0.000 0.314 114 H C 0.015 175.249 175.328 -0.158 0.000 1.079 114 H CA -0.347 55.626 56.048 -0.125 0.000 1.349 114 H CB 0.950 30.668 29.762 -0.072 0.000 1.432 114 H HN 0.494 nan 8.280 nan 0.000 0.479 115 I N 2.902 123.403 120.570 -0.115 0.000 2.377 115 I HA 0.046 4.216 4.170 0.001 0.000 0.293 115 I C 0.203 176.248 176.117 -0.120 0.000 0.987 115 I CA -0.705 60.456 61.300 -0.232 0.000 1.185 115 I CB 1.561 39.179 38.000 -0.636 0.000 1.341 115 I HN 0.395 nan 8.210 nan 0.000 0.455 116 D N 7.095 127.479 120.400 -0.027 0.000 2.608 116 D HA 0.371 5.011 4.640 0.001 0.000 0.224 116 D C -0.115 176.222 176.300 0.061 0.000 1.123 116 D CA 0.252 54.277 54.000 0.042 0.000 1.030 116 D CB 0.624 41.490 40.800 0.109 0.000 1.093 116 D HN 0.551 nan 8.370 nan 0.000 0.497 117 A N 1.227 124.030 122.820 -0.028 0.000 2.475 117 A HA 0.474 4.794 4.320 0.001 0.000 0.301 117 A C -0.444 177.178 177.584 0.063 0.000 1.059 117 A CA -0.761 51.272 52.037 -0.007 0.000 0.710 117 A CB 2.176 21.021 19.000 -0.258 0.000 1.288 117 A HN 0.183 nan 8.150 nan 0.000 0.408 118 E N 1.125 121.386 120.200 0.100 0.000 2.114 118 E HA 0.540 4.890 4.350 0.001 0.000 0.266 118 E C -0.976 175.687 176.600 0.104 0.000 0.896 118 E CA -0.480 55.977 56.400 0.096 0.000 0.750 118 E CB 1.232 30.982 29.700 0.083 0.000 1.121 118 E HN 0.763 nan 8.360 nan 0.000 0.413 119 V N 0.951 120.930 119.914 0.108 0.000 3.078 119 V HA 0.532 4.652 4.120 0.001 0.000 0.311 119 V C -0.606 175.531 176.094 0.071 0.000 1.138 119 V CA -1.073 61.279 62.300 0.087 0.000 1.007 119 V CB 2.040 33.920 31.823 0.095 0.000 1.045 119 V HN 0.470 nan 8.190 nan 0.000 0.432 120 E N 1.843 122.069 120.200 0.043 0.000 2.194 120 E HA 0.658 5.009 4.350 0.001 0.000 0.284 120 E C 0.115 176.722 176.600 0.012 0.000 1.035 120 E CA 0.336 56.759 56.400 0.040 0.000 0.836 120 E CB 1.529 31.244 29.700 0.025 0.000 1.070 120 E HN 1.154 nan 8.360 nan 0.000 0.401 121 G N 1.502 110.308 108.800 0.010 0.000 2.680 121 G HA2 0.370 4.330 3.960 0.001 0.000 0.290 121 G HA3 0.370 4.330 3.960 0.001 0.000 0.290 121 G C -0.401 174.456 174.900 -0.071 0.000 1.355 121 G CA -0.749 44.316 45.100 -0.059 0.000 0.903 121 G HN 0.398 nan 8.290 nan 0.000 0.474 122 D N -1.594 118.750 120.400 -0.094 0.000 2.469 122 D HA 0.199 4.839 4.640 0.001 0.000 0.213 122 D C 0.449 176.708 176.300 -0.069 0.000 1.135 122 D CA -0.001 53.981 54.000 -0.030 0.000 0.834 122 D CB 0.780 41.572 40.800 -0.013 0.000 1.009 122 D HN 0.236 nan 8.370 nan 0.000 0.507 123 T N -0.297 114.115 114.554 -0.238 0.000 2.848 123 T HA 0.478 4.829 4.350 0.001 0.000 0.285 123 T C -1.255 173.206 174.700 -0.398 0.000 0.995 123 T CA -0.557 61.451 62.100 -0.154 0.000 0.970 123 T CB 1.553 70.408 68.868 -0.022 0.000 0.976 123 T HN 0.055 nan 8.240 nan 0.000 0.441 124 H N 0.501 119.665 119.070 0.156 0.000 2.622 124 H HA 0.565 5.121 4.556 0.000 0.000 0.363 124 H C -0.824 174.647 175.328 0.238 0.000 1.151 124 H CA -0.745 55.419 56.048 0.193 0.000 1.184 124 H CB 1.159 31.009 29.762 0.147 0.000 1.643 124 H HN 0.561 nan 8.280 nan 0.000 0.531 125 F N 3.864 123.959 119.950 0.241 0.000 2.459 125 F HA 0.256 4.782 4.527 -0.000 0.000 0.346 125 F C -2.110 173.806 175.800 0.193 0.000 1.128 125 F CA -2.195 55.891 58.000 0.143 0.000 1.268 125 F CB 0.581 39.591 39.000 0.017 0.000 1.161 125 F HN 0.374 nan 8.300 nan 0.000 0.583 126 P HA 0.006 nan 4.420 nan 0.000 0.270 126 P C -1.197 176.181 177.300 0.131 0.000 1.223 126 P CA -0.115 62.894 63.100 -0.152 0.000 0.785 126 P CB 0.475 32.038 31.700 -0.229 0.000 0.923 127 D N 0.553 121.049 120.400 0.159 0.000 2.350 127 D HA 0.226 4.866 4.640 0.001 0.000 0.249 127 D C -0.829 175.651 176.300 0.299 0.000 1.119 127 D CA 0.280 54.410 54.000 0.216 0.000 0.886 127 D CB -0.024 40.833 40.800 0.096 0.000 1.195 127 D HN 0.252 nan 8.370 nan 0.000 0.437 128 Y N 0.139 120.532 120.300 0.154 0.000 2.545 128 Y HA 0.615 5.166 4.550 0.002 0.000 0.348 128 Y C -0.707 175.310 175.900 0.195 0.000 1.002 128 Y CA -1.691 56.527 58.100 0.197 0.000 1.039 128 Y CB 0.860 39.416 38.460 0.160 0.000 1.271 128 Y HN 0.131 nan 8.280 nan 0.000 0.467 129 E N 4.045 124.420 120.200 0.292 0.000 2.081 129 E HA 0.437 4.787 4.350 0.001 0.000 0.281 129 E C -2.158 174.629 176.600 0.311 0.000 0.986 129 E CA -2.824 53.677 56.400 0.167 0.000 0.796 129 E CB 1.266 31.070 29.700 0.173 0.000 1.085 129 E HN 0.445 nan 8.360 nan 0.000 0.398 130 P HA -0.152 nan 4.420 nan 0.000 0.217 130 P C 0.195 177.682 177.300 0.310 0.000 1.148 130 P CA 0.985 64.243 63.100 0.264 0.000 0.828 130 P CB 0.324 32.088 31.700 0.106 0.000 0.783 131 D N -0.801 119.718 120.400 0.200 0.000 2.310 131 D HA -0.107 4.533 4.640 0.001 0.000 0.212 131 D C 0.941 177.316 176.300 0.126 0.000 0.965 131 D CA 0.946 55.031 54.000 0.143 0.000 0.879 131 D CB -0.558 40.290 40.800 0.079 0.000 0.921 131 D HN 0.190 nan 8.370 nan 0.000 0.510 132 D N -1.052 119.443 120.400 0.158 0.000 2.349 132 D HA 0.014 4.654 4.640 0.001 0.000 0.224 132 D C -0.132 175.972 176.300 -0.325 0.000 1.029 132 D CA 0.216 54.164 54.000 -0.087 0.000 0.879 132 D CB 0.050 40.755 40.800 -0.157 0.000 0.906 132 D HN 0.263 nan 8.370 nan 0.000 0.528 133 W N 0.577 121.938 121.300 0.102 0.000 2.936 133 W HA 0.375 5.034 4.660 -0.001 0.000 0.338 133 W C -0.019 176.548 176.519 0.080 0.000 1.121 133 W CA -1.051 56.353 57.345 0.098 0.000 1.209 133 W CB 1.199 30.742 29.460 0.139 0.000 1.420 133 W HN -0.366 nan 8.180 nan 0.000 0.516 134 E N 1.209 121.582 120.200 0.288 0.000 2.134 134 E HA 0.336 4.686 4.350 0.001 0.000 0.278 134 E C -0.515 176.205 176.600 0.199 0.000 0.959 134 E CA -0.394 56.121 56.400 0.191 0.000 0.783 134 E CB 1.258 31.032 29.700 0.123 0.000 1.095 134 E HN 0.255 nan 8.360 nan 0.000 0.399 135 S N 3.708 119.508 115.700 0.166 0.000 2.429 135 S HA 0.035 4.506 4.470 0.001 0.000 0.292 135 S C 0.932 175.615 174.600 0.137 0.000 1.183 135 S CA -0.331 57.960 58.200 0.151 0.000 1.088 135 S CB 0.415 63.686 63.200 0.118 0.000 1.018 135 S HN 0.533 nan 8.310 nan 0.000 0.511 136 V N 4.496 124.507 119.914 0.163 0.000 3.174 136 V HA 0.503 4.624 4.120 0.001 0.000 0.254 136 V C 0.004 176.254 176.094 0.260 0.000 1.120 136 V CA 0.367 62.768 62.300 0.170 0.000 1.114 136 V CB -0.544 31.362 31.823 0.138 0.000 0.756 136 V HN 0.724 nan 8.190 nan 0.000 0.467 137 F N 0.859 120.863 119.950 0.089 0.000 2.628 137 F HA 0.727 5.255 4.527 0.002 0.000 0.309 137 F C -0.832 175.047 175.800 0.130 0.000 1.108 137 F CA 0.133 58.202 58.000 0.115 0.000 0.971 137 F CB 1.823 40.912 39.000 0.149 0.000 1.279 137 F HN 0.121 nan 8.300 nan 0.000 0.441 138 S N 4.470 119.771 115.700 -0.666 0.000 2.543 138 S HA 0.636 5.106 4.470 0.001 0.000 0.271 138 S C -1.767 172.484 174.600 -0.582 0.000 1.148 138 S CA -0.457 57.493 58.200 -0.417 0.000 0.914 138 S CB 1.827 64.953 63.200 -0.123 0.000 1.096 138 S HN 1.011 nan 8.310 nan 0.000 0.471 139 E N 3.242 123.252 120.200 -0.317 0.000 2.428 139 E HA 0.336 4.686 4.350 0.001 0.000 0.307 139 E C -1.806 174.673 176.600 -0.203 0.000 0.902 139 E CA -0.653 55.599 56.400 -0.246 0.000 0.799 139 E CB 0.866 30.451 29.700 -0.191 0.000 1.351 139 E HN 0.609 nan 8.360 nan 0.000 0.392 140 F N 4.984 124.689 119.950 -0.408 0.000 2.399 140 F HA 0.434 4.961 4.527 0.001 0.000 0.342 140 F C -0.611 174.722 175.800 -0.778 0.000 1.106 140 F CA 0.271 57.991 58.000 -0.466 0.000 1.196 140 F CB 0.659 39.464 39.000 -0.325 0.000 1.163 140 F HN 0.468 nan 8.300 nan 0.000 0.547 141 H N 3.955 121.761 119.070 -2.107 0.000 2.865 141 H HA 0.219 4.776 4.556 0.001 0.000 0.362 141 H C -1.101 173.100 175.328 -1.878 0.000 1.114 141 H CA -0.968 54.057 56.048 -1.706 0.000 1.208 141 H CB 1.734 30.526 29.762 -1.617 0.000 1.727 141 H HN 0.546 nan 8.280 nan 0.000 0.534 142 D N 0.932 120.841 120.400 -0.819 0.000 2.354 142 D HA 0.331 4.971 4.640 0.001 0.000 0.247 142 D C 0.498 176.695 176.300 -0.171 0.000 1.138 142 D CA -0.390 53.407 54.000 -0.339 0.000 0.958 142 D CB 1.519 42.294 40.800 -0.042 0.000 1.144 142 D HN 0.597 nan 8.370 nan 0.000 0.458 143 A N 1.154 123.953 122.820 -0.036 0.000 2.406 143 A HA 0.384 4.704 4.320 0.001 0.000 0.243 143 A C 0.113 177.712 177.584 0.025 0.000 1.082 143 A CA -0.011 52.048 52.037 0.035 0.000 0.786 143 A CB 0.262 19.269 19.000 0.011 0.000 1.029 143 A HN 0.681 nan 8.150 nan 0.000 0.495 144 D N -1.534 118.890 120.400 0.040 0.000 2.895 144 D HA 0.497 5.137 4.640 0.001 0.000 0.320 144 D C 0.629 176.944 176.300 0.025 0.000 1.249 144 D CA 0.104 54.122 54.000 0.031 0.000 0.997 144 D CB 0.437 41.262 40.800 0.041 0.000 1.430 144 D HN 0.518 nan 8.370 nan 0.000 0.558 145 A N -0.936 121.898 122.820 0.024 0.000 2.076 145 A HA -0.165 4.155 4.320 0.001 0.000 0.220 145 A C 1.785 179.383 177.584 0.022 0.000 1.160 145 A CA 1.749 53.797 52.037 0.019 0.000 0.653 145 A CB -0.698 18.313 19.000 0.018 0.000 0.801 145 A HN 0.510 nan 8.150 nan 0.000 0.455 146 Q N -0.923 118.894 119.800 0.029 0.000 2.396 146 Q HA 0.120 4.461 4.340 0.001 0.000 0.220 146 Q C -0.393 175.623 176.000 0.027 0.000 0.900 146 Q CA 0.009 55.828 55.803 0.027 0.000 0.925 146 Q CB 0.339 29.093 28.738 0.028 0.000 1.065 146 Q HN 0.540 nan 8.270 nan 0.000 0.535 147 N N 0.827 119.548 118.700 0.035 0.000 2.446 147 N HA 0.065 4.806 4.740 0.001 0.000 0.265 147 N C 0.339 175.881 175.510 0.054 0.000 0.975 147 N CA 0.080 53.149 53.050 0.032 0.000 0.928 147 N CB 1.871 40.383 38.487 0.042 0.000 1.160 147 N HN 0.084 nan 8.380 nan 0.000 0.495 148 S N 1.403 117.151 115.700 0.081 0.000 2.419 148 S HA -0.096 4.374 4.470 0.001 0.000 0.233 148 S C 0.335 174.831 174.600 -0.174 0.000 1.016 148 S CA 1.013 59.221 58.200 0.014 0.000 0.974 148 S CB -0.154 63.122 63.200 0.126 0.000 0.786 148 S HN 0.634 nan 8.310 nan 0.000 0.492 149 H N 0.401 119.496 119.070 0.041 0.000 2.949 149 H HA 0.642 5.198 4.556 0.001 0.000 0.356 149 H C -0.328 175.044 175.328 0.074 0.000 1.212 149 H CA -0.315 55.756 56.048 0.040 0.000 1.136 149 H CB 1.609 31.367 29.762 -0.007 0.000 1.869 149 H HN 0.247 nan 8.280 nan 0.000 0.556 150 S N 0.541 116.344 115.700 0.172 0.000 2.632 150 S HA 0.540 5.011 4.470 0.001 0.000 0.267 150 S C -0.912 173.717 174.600 0.047 0.000 1.276 150 S CA -0.587 57.621 58.200 0.013 0.000 0.998 150 S CB 0.463 63.698 63.200 0.057 0.000 0.953 150 S HN 0.662 nan 8.310 nan 0.000 0.547 151 Y N -2.697 117.393 120.300 -0.348 0.000 2.656 151 Y HA 0.736 5.286 4.550 0.001 0.000 0.334 151 Y C -1.019 174.611 175.900 -0.451 0.000 1.179 151 Y CA -1.761 56.116 58.100 -0.371 0.000 1.050 151 Y CB 0.656 38.811 38.460 -0.509 0.000 1.308 151 Y HN 0.923 nan 8.280 nan 0.000 0.456 152 C N 2.782 121.927 119.300 -0.259 0.000 2.482 152 C HA 0.806 5.266 4.460 0.001 0.000 0.317 152 C C -1.406 173.406 174.990 -0.296 0.000 1.197 152 C CA -0.752 58.114 59.018 -0.254 0.000 1.432 152 C CB -0.557 27.219 27.740 0.060 0.000 2.062 152 C HN 0.637 nan 8.230 nan 0.000 0.471 153 F N 3.516 123.402 119.950 -0.107 0.000 2.397 153 F HA 0.670 5.198 4.527 0.002 0.000 0.331 153 F C 0.407 176.181 175.800 -0.043 0.000 1.090 153 F CA -0.179 57.625 58.000 -0.328 0.000 1.065 153 F CB 1.109 39.676 39.000 -0.722 0.000 1.184 153 F HN 0.674 nan 8.300 nan 0.000 0.499 154 E N 2.667 123.036 120.200 0.282 0.000 2.343 154 E HA 0.564 4.915 4.350 0.001 0.000 0.278 154 E C -1.840 174.975 176.600 0.357 0.000 0.910 154 E CA -0.539 56.056 56.400 0.324 0.000 0.757 154 E CB 1.787 31.643 29.700 0.261 0.000 1.218 154 E HN 0.580 nan 8.360 nan 0.000 0.435 155 I N 5.001 125.793 120.570 0.370 0.000 2.382 155 I HA 0.322 4.492 4.170 0.001 0.000 0.286 155 I C -1.002 175.171 176.117 0.093 0.000 1.002 155 I CA -0.765 60.624 61.300 0.149 0.000 1.135 155 I CB 1.076 39.113 38.000 0.061 0.000 1.288 155 I HN 0.380 nan 8.210 nan 0.000 0.448 156 L N 6.696 127.923 121.223 0.007 0.000 2.334 156 L HA 0.515 4.855 4.340 0.001 0.000 0.276 156 L C -0.282 176.757 176.870 0.280 0.000 1.014 156 L CA -0.397 54.523 54.840 0.134 0.000 0.815 156 L CB 1.589 43.678 42.059 0.050 0.000 1.268 156 L HN 0.488 nan 8.230 nan 0.000 0.428 157 E N 2.030 122.452 120.200 0.370 0.000 2.187 157 E HA 0.401 4.751 4.350 0.001 0.000 0.268 157 E C -0.876 175.884 176.600 0.268 0.000 0.896 157 E CA -1.021 55.567 56.400 0.312 0.000 0.766 157 E CB 2.314 32.094 29.700 0.133 0.000 1.142 157 E HN 0.355 nan 8.360 nan 0.000 0.408 158 R N 2.797 123.303 120.500 0.010 0.000 2.522 158 R HA 0.080 4.420 4.340 0.001 0.000 0.284 158 R C 0.275 176.406 176.300 -0.281 0.000 1.032 158 R CA 0.243 55.998 56.100 -0.576 0.000 1.049 158 R CB 0.482 30.316 30.300 -0.777 0.000 0.956 158 R HN 0.449 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.318 120.500 -0.303 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 159 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535