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 1rg7_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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 I N 1.507 122.148 120.570 0.118 0.000 2.412 2 I HA 0.638 4.799 4.170 -0.016 0.000 0.296 2 I C -0.587 175.635 176.117 0.175 0.000 0.987 2 I CA -0.584 60.800 61.300 0.140 0.000 1.180 2 I CB 2.191 40.315 38.000 0.206 0.000 1.340 2 I HN 0.696 nan 8.210 nan 0.000 0.455 3 S N 5.878 121.671 115.700 0.155 0.000 2.536 3 S HA 0.716 5.177 4.470 -0.016 0.000 0.298 3 S C -0.808 173.908 174.600 0.192 0.000 1.083 3 S CA -0.598 57.737 58.200 0.225 0.000 0.995 3 S CB 2.024 65.406 63.200 0.305 0.000 1.058 3 S HN 0.213 nan 8.310 nan 0.000 0.488 4 L N 2.163 123.533 121.223 0.245 0.000 2.334 4 L HA 0.661 4.992 4.340 -0.016 0.000 0.273 4 L C -0.585 176.432 176.870 0.244 0.000 1.013 4 L CA -0.385 54.608 54.840 0.255 0.000 0.816 4 L CB 1.469 43.701 42.059 0.288 0.000 1.278 4 L HN 0.690 nan 8.230 nan 0.000 0.431 5 I N 2.104 122.814 120.570 0.234 0.000 2.478 5 I HA 0.837 4.997 4.170 -0.016 0.000 0.287 5 I C -1.104 175.147 176.117 0.224 0.000 1.042 5 I CA -0.103 61.316 61.300 0.199 0.000 1.067 5 I CB 1.314 39.343 38.000 0.048 0.000 1.233 5 I HN 0.707 nan 8.210 nan 0.000 0.431 6 A N 5.403 128.254 122.820 0.051 0.000 2.606 6 A HA 0.897 5.207 4.320 -0.016 0.000 0.293 6 A C -1.456 176.083 177.584 -0.075 0.000 1.082 6 A CA -0.481 51.545 52.037 -0.017 0.000 0.685 6 A CB 1.590 20.349 19.000 -0.401 0.000 1.284 6 A HN 0.920 nan 8.150 nan 0.000 0.408 7 A N 0.767 123.575 122.820 -0.020 0.000 2.276 7 A HA 0.705 5.015 4.320 -0.016 0.000 0.316 7 A C -1.063 176.463 177.584 -0.098 0.000 1.229 7 A CA -0.205 51.805 52.037 -0.045 0.000 0.851 7 A CB 0.163 19.159 19.000 -0.008 0.000 1.165 7 A HN 0.880 nan 8.150 nan 0.000 0.513 8 L N 1.705 122.844 121.223 -0.139 0.000 2.362 8 L HA 0.767 5.097 4.340 -0.016 0.000 0.271 8 L C 0.547 177.394 176.870 -0.039 0.000 1.002 8 L CA 0.116 54.897 54.840 -0.098 0.000 0.818 8 L CB 1.747 43.723 42.059 -0.140 0.000 1.298 8 L HN 0.871 nan 8.230 nan 0.000 0.420 9 A N 2.433 125.237 122.820 -0.026 0.000 2.326 9 A HA 0.781 5.091 4.320 -0.016 0.000 0.303 9 A C -0.503 177.087 177.584 0.010 0.000 1.164 9 A CA -0.665 51.352 52.037 -0.034 0.000 0.929 9 A CB 0.623 19.577 19.000 -0.076 0.000 1.363 9 A HN 0.394 nan 8.150 nan 0.000 0.498 10 V N 1.538 121.455 119.914 0.005 0.000 2.814 10 V HA 0.073 4.183 4.120 -0.016 0.000 0.307 10 V C 0.400 176.527 176.094 0.055 0.000 1.089 10 V CA 1.347 63.667 62.300 0.034 0.000 1.212 10 V CB 0.011 31.849 31.823 0.026 0.000 0.912 10 V HN 0.965 nan 8.190 nan 0.000 0.497 11 D N 2.392 122.843 120.400 0.085 0.000 3.076 11 D HA -0.216 4.414 4.640 -0.016 0.000 0.218 11 D C 0.997 177.441 176.300 0.240 0.000 1.156 11 D CA 1.190 55.274 54.000 0.140 0.000 0.921 11 D CB -0.662 40.230 40.800 0.153 0.000 1.113 11 D HN 0.929 nan 8.370 nan 0.000 0.418 12 R N -3.108 117.499 120.500 0.178 0.000 3.936 12 R HA -0.196 4.134 4.340 -0.016 0.000 0.366 12 R C 0.056 176.428 176.300 0.120 0.000 1.158 12 R CA 0.746 56.976 56.100 0.216 0.000 0.969 12 R CB -2.230 28.273 30.300 0.338 0.000 1.504 12 R HN 0.205 nan 8.270 nan 0.000 0.538 13 V N 3.007 122.879 119.914 -0.071 0.000 2.655 13 V HA 0.194 4.305 4.120 -0.016 0.000 0.300 13 V C 1.035 177.076 176.094 -0.088 0.000 1.044 13 V CA 0.678 62.805 62.300 -0.288 0.000 1.095 13 V CB 0.722 32.383 31.823 -0.270 0.000 0.952 13 V HN 0.263 nan 8.190 nan 0.000 0.485 14 I N 1.433 121.977 120.570 -0.042 0.000 2.892 14 I HA 0.798 4.958 4.170 -0.016 0.000 0.306 14 I C 0.819 176.960 176.117 0.040 0.000 1.078 14 I CA -0.923 60.410 61.300 0.056 0.000 1.032 14 I CB 2.273 40.395 38.000 0.203 0.000 1.229 14 I HN 0.551 nan 8.210 nan 0.000 0.435 15 G N 3.187 112.014 108.800 0.045 0.000 3.591 15 G HA2 0.404 4.355 3.960 -0.016 0.000 0.282 15 G HA3 0.404 4.355 3.960 -0.016 0.000 0.282 15 G C 0.813 175.748 174.900 0.059 0.000 1.238 15 G CA 0.222 45.339 45.100 0.029 0.000 0.993 15 G HN 1.056 nan 8.290 nan 0.000 0.542 16 M N -0.394 119.270 119.600 0.107 0.000 3.189 16 M HA 0.310 4.780 4.480 -0.016 0.000 0.365 16 M C 1.071 177.431 176.300 0.101 0.000 1.434 16 M CA 2.385 57.754 55.300 0.116 0.000 0.938 16 M CB -2.251 30.428 32.600 0.132 0.000 1.511 16 M HN 2.139 nan 8.290 nan 0.000 0.473 17 E N -2.646 117.598 120.200 0.074 0.000 4.111 17 E HA 0.263 4.604 4.350 -0.016 0.000 0.359 17 E C 0.620 177.233 176.600 0.021 0.000 0.715 17 E CA 2.166 58.610 56.400 0.073 0.000 1.430 17 E CB -2.836 26.962 29.700 0.163 0.000 1.734 17 E HN 2.831 nan 8.360 nan 0.000 0.364 18 N N -1.824 116.880 118.700 0.008 0.000 2.271 18 N HA 0.946 5.676 4.740 -0.016 0.000 0.267 18 N C 1.381 176.866 175.510 -0.042 0.000 0.987 18 N CA 2.327 55.362 53.050 -0.025 0.000 0.824 18 N CB 0.261 38.737 38.487 -0.018 0.000 1.775 18 N HN 2.253 nan 8.380 nan 0.000 0.728 19 A N -1.686 121.137 122.820 0.005 0.000 3.602 19 A HA 0.557 4.867 4.320 -0.016 0.000 0.153 19 A C 0.357 177.958 177.584 0.028 0.000 1.301 19 A CA 0.832 52.879 52.037 0.017 0.000 1.177 19 A CB -1.443 17.529 19.000 -0.047 0.000 0.853 19 A HN 1.952 nan 8.150 nan 0.000 0.410 20 M N 0.231 119.823 119.600 -0.014 0.000 2.135 20 M HA 0.582 5.052 4.480 -0.016 0.000 0.345 20 M C -0.589 175.684 176.300 -0.044 0.000 1.340 20 M CA -0.629 54.650 55.300 -0.034 0.000 1.162 20 M CB -0.694 31.870 32.600 -0.059 0.000 1.570 20 M HN 0.900 nan 8.290 nan 0.000 0.454 21 P HA -0.305 nan 4.420 nan 0.000 0.235 21 P C 0.493 177.767 177.300 -0.043 0.000 0.994 21 P CA 3.067 66.144 63.100 -0.038 0.000 1.041 21 P CB -1.118 30.553 31.700 -0.049 0.000 0.664 22 W N -1.479 119.787 121.300 -0.057 0.000 1.896 22 W HA 0.461 5.111 4.660 -0.016 0.000 0.557 22 W C 1.187 177.668 176.519 -0.063 0.000 2.048 22 W CA -0.295 57.018 57.345 -0.053 0.000 2.331 22 W CB -1.517 27.916 29.460 -0.045 0.000 2.223 22 W HN -0.172 nan 8.180 nan 0.000 0.777 23 N N 0.099 118.762 118.700 -0.062 0.000 2.697 23 N HA 0.339 5.069 4.740 -0.016 0.000 0.253 23 N C -1.377 174.086 175.510 -0.079 0.000 1.604 23 N CA -0.388 52.616 53.050 -0.077 0.000 0.772 23 N CB 0.141 38.581 38.487 -0.078 0.000 1.267 23 N HN 0.180 nan 8.380 nan 0.000 0.510 24 L N 1.673 122.835 121.223 -0.101 0.000 2.513 24 L HA 0.142 4.472 4.340 -0.016 0.000 0.272 24 L C -1.193 175.595 176.870 -0.137 0.000 1.187 24 L CA -1.025 53.728 54.840 -0.145 0.000 0.895 24 L CB 0.692 42.590 42.059 -0.268 0.000 1.147 24 L HN 0.239 nan 8.230 nan 0.000 0.483 25 P HA -0.215 nan 4.420 nan 0.000 0.215 25 P C 1.235 178.499 177.300 -0.059 0.000 1.157 25 P CA 1.713 64.773 63.100 -0.068 0.000 0.868 25 P CB 0.110 31.784 31.700 -0.044 0.000 0.788 26 A N -0.307 122.433 122.820 -0.133 0.000 1.972 26 A HA -0.243 4.067 4.320 -0.016 0.000 0.219 26 A C 2.170 179.787 177.584 0.054 0.000 1.169 26 A CA 2.239 54.232 52.037 -0.073 0.000 0.635 26 A CB -1.638 17.222 19.000 -0.234 0.000 0.810 26 A HN 0.206 nan 8.150 nan 0.000 0.446 27 D N -0.275 120.096 120.400 -0.048 0.000 2.123 27 D HA -0.076 4.555 4.640 -0.016 0.000 0.200 27 D C 1.780 178.207 176.300 0.210 0.000 0.976 27 D CA 0.959 55.054 54.000 0.159 0.000 0.831 27 D CB -0.198 40.617 40.800 0.025 0.000 0.974 27 D HN 0.408 nan 8.370 nan 0.000 0.469 28 L N 0.003 121.275 121.223 0.082 0.000 2.191 28 L HA -0.075 4.256 4.340 -0.016 0.000 0.212 28 L C 2.508 179.485 176.870 0.178 0.000 1.103 28 L CA 0.941 55.838 54.840 0.095 0.000 0.769 28 L CB -0.493 41.569 42.059 0.005 0.000 0.908 28 L HN 0.112 nan 8.230 nan 0.000 0.438 29 A N -0.155 122.747 122.820 0.136 0.000 1.897 29 A HA -0.241 4.069 4.320 -0.016 0.000 0.215 29 A C 2.164 179.811 177.584 0.104 0.000 1.181 29 A CA 1.125 53.226 52.037 0.106 0.000 0.620 29 A CB -0.912 18.141 19.000 0.088 0.000 0.821 29 A HN 0.683 nan 8.150 nan 0.000 0.443 30 W N -0.100 121.135 121.300 -0.108 0.000 2.358 30 W HA -0.235 4.415 4.660 -0.016 0.000 0.303 30 W C 1.819 178.246 176.519 -0.153 0.000 1.208 30 W CA 1.725 58.904 57.345 -0.277 0.000 1.274 30 W CB -0.459 28.637 29.460 -0.606 0.000 1.138 30 W HN 0.396 nan 8.180 nan 0.000 0.515 31 F N 2.316 122.190 119.950 -0.127 0.000 2.102 31 F HA -0.189 4.327 4.527 -0.017 0.000 0.298 31 F C 2.628 178.269 175.800 -0.266 0.000 1.105 31 F CA 2.898 60.763 58.000 -0.226 0.000 1.239 31 F CB -0.773 38.201 39.000 -0.044 0.000 0.991 31 F HN -0.209 nan 8.300 nan 0.000 0.474 32 K N 0.341 120.674 120.400 -0.111 0.000 2.026 32 K HA -0.183 4.127 4.320 -0.016 0.000 0.208 32 K C 2.332 178.732 176.600 -0.334 0.000 1.048 32 K CA 1.500 57.647 56.287 -0.234 0.000 0.929 32 K CB -0.225 32.251 32.500 -0.040 0.000 0.713 32 K HN 0.218 nan 8.250 nan 0.000 0.439 33 R N 0.375 120.705 120.500 -0.284 0.000 2.103 33 R HA -0.099 4.231 4.340 -0.016 0.000 0.242 33 R C 1.783 177.817 176.300 -0.444 0.000 1.142 33 R CA 1.657 57.572 56.100 -0.310 0.000 0.960 33 R CB -0.316 29.803 30.300 -0.301 0.000 0.858 33 R HN 0.338 nan 8.270 nan 0.000 0.439 34 N N -0.330 117.977 118.700 -0.655 0.000 2.398 34 N HA -0.043 4.688 4.740 -0.016 0.000 0.188 34 N C 0.924 176.016 175.510 -0.698 0.000 1.122 34 N CA 1.246 53.852 53.050 -0.740 0.000 0.866 34 N CB 0.653 38.487 38.487 -1.088 0.000 0.970 34 N HN 0.381 nan 8.380 nan 0.000 0.462 35 T N -2.781 111.373 114.554 -0.667 0.000 3.003 35 T HA 0.213 4.553 4.350 -0.016 0.000 0.261 35 T C 0.590 175.042 174.700 -0.414 0.000 1.003 35 T CA -0.387 61.349 62.100 -0.606 0.000 0.917 35 T CB 0.223 68.584 68.868 -0.846 0.000 1.084 35 T HN -0.121 nan 8.240 nan 0.000 0.522 36 L N 3.116 124.125 121.223 -0.357 0.000 2.490 36 L HA 0.233 4.563 4.340 -0.016 0.000 0.274 36 L C -0.008 176.747 176.870 -0.192 0.000 1.201 36 L CA 1.239 55.936 54.840 -0.239 0.000 0.869 36 L CB -0.205 41.734 42.059 -0.200 0.000 1.123 36 L HN 0.265 nan 8.230 nan 0.000 0.484 37 D N 1.548 121.860 120.400 -0.148 0.000 3.076 37 D HA -0.196 4.435 4.640 -0.016 0.000 0.218 37 D C -0.375 175.852 176.300 -0.123 0.000 1.156 37 D CA 1.050 54.979 54.000 -0.118 0.000 0.921 37 D CB -0.864 39.874 40.800 -0.103 0.000 1.113 37 D HN 0.616 nan 8.370 nan 0.000 0.418 38 K N -0.344 119.965 120.400 -0.151 0.000 2.444 38 K HA 0.598 4.908 4.320 -0.016 0.000 0.252 38 K C -2.761 173.754 176.600 -0.142 0.000 0.993 38 K CA -1.722 54.479 56.287 -0.145 0.000 0.847 38 K CB 2.722 35.114 32.500 -0.182 0.000 1.340 38 K HN -0.204 nan 8.250 nan 0.000 0.446 39 P HA 0.149 nan 4.420 nan 0.000 0.282 39 P C -0.967 176.247 177.300 -0.143 0.000 1.249 39 P CA -0.638 62.390 63.100 -0.120 0.000 0.806 39 P CB 1.012 32.654 31.700 -0.097 0.000 0.984 40 V N 0.755 120.584 119.914 -0.143 0.000 2.540 40 V HA 0.605 4.716 4.120 -0.016 0.000 0.302 40 V C -0.361 175.643 176.094 -0.151 0.000 1.035 40 V CA -0.828 61.385 62.300 -0.145 0.000 0.873 40 V CB 1.653 33.410 31.823 -0.110 0.000 0.992 40 V HN 0.309 nan 8.190 nan 0.000 0.428 41 I N 6.403 126.861 120.570 -0.185 0.000 2.378 41 I HA 0.690 4.850 4.170 -0.016 0.000 0.291 41 I C 0.007 175.997 176.117 -0.212 0.000 0.992 41 I CA -0.468 60.696 61.300 -0.227 0.000 1.154 41 I CB 1.746 39.540 38.000 -0.343 0.000 1.315 41 I HN 0.883 nan 8.210 nan 0.000 0.448 42 M N 4.237 123.734 119.600 -0.171 0.000 2.569 42 M HA 0.749 5.220 4.480 -0.016 0.000 0.279 42 M C -0.572 175.663 176.300 -0.109 0.000 1.253 42 M CA -0.697 54.525 55.300 -0.130 0.000 0.867 42 M CB 1.959 34.533 32.600 -0.043 0.000 1.727 42 M HN 0.453 nan 8.290 nan 0.000 0.467 43 G N 0.618 109.362 108.800 -0.093 0.000 2.547 43 G HA2 0.406 4.357 3.960 -0.016 0.000 0.291 43 G HA3 0.406 4.357 3.960 -0.016 0.000 0.291 43 G C 0.177 175.064 174.900 -0.022 0.000 1.211 43 G CA -0.642 44.410 45.100 -0.080 0.000 0.950 43 G HN 1.015 nan 8.290 nan 0.000 0.504 44 R N -1.114 119.363 120.500 -0.038 0.000 2.103 44 R HA -0.167 4.163 4.340 -0.016 0.000 0.242 44 R C 2.327 178.771 176.300 0.240 0.000 1.142 44 R CA 2.028 58.202 56.100 0.122 0.000 0.960 44 R CB -0.322 30.044 30.300 0.109 0.000 0.858 44 R HN 0.708 nan 8.270 nan 0.000 0.439 45 H N -0.658 118.497 119.070 0.140 0.000 2.321 45 H HA -0.063 4.482 4.556 -0.018 0.000 0.300 45 H C 2.105 177.477 175.328 0.073 0.000 1.087 45 H CA 1.962 58.068 56.048 0.096 0.000 1.319 45 H CB -0.904 28.890 29.762 0.053 0.000 1.379 45 H HN 0.248 nan 8.280 nan 0.000 0.501 46 T N 1.671 116.329 114.554 0.174 0.000 2.759 46 T HA -0.205 4.135 4.350 -0.016 0.000 0.269 46 T C 1.821 176.592 174.700 0.119 0.000 1.042 46 T CA 1.273 63.430 62.100 0.094 0.000 1.140 46 T CB -0.438 68.449 68.868 0.032 0.000 0.864 46 T HN 0.602 nan 8.240 nan 0.000 0.455 47 W N 2.019 123.318 121.300 -0.001 0.000 2.358 47 W HA -0.162 4.485 4.660 -0.021 0.000 0.303 47 W C 1.844 178.387 176.519 0.039 0.000 1.208 47 W CA 1.275 58.615 57.345 -0.008 0.000 1.274 47 W CB -0.211 29.239 29.460 -0.017 0.000 1.138 47 W HN 0.362 nan 8.180 nan 0.000 0.515 48 E N 0.387 120.546 120.200 -0.068 0.000 2.051 48 E HA -0.196 4.145 4.350 -0.016 0.000 0.192 48 E C 2.409 178.892 176.600 -0.195 0.000 0.991 48 E CA 2.144 58.434 56.400 -0.184 0.000 0.799 48 E CB -0.375 29.371 29.700 0.077 0.000 0.748 48 E HN 0.079 nan 8.360 nan 0.000 0.449 49 S N 0.495 116.141 115.700 -0.090 0.000 2.359 49 S HA -0.159 4.301 4.470 -0.016 0.000 0.224 49 S C 1.984 176.490 174.600 -0.157 0.000 1.035 49 S CA 0.938 59.078 58.200 -0.100 0.000 1.018 49 S CB -0.194 62.972 63.200 -0.057 0.000 0.876 49 S HN 0.214 nan 8.310 nan 0.000 0.448 50 I N 0.776 121.235 120.570 -0.184 0.000 2.286 50 I HA -0.104 4.056 4.170 -0.016 0.000 0.248 50 I C 2.163 178.099 176.117 -0.303 0.000 1.115 50 I CA 0.967 62.144 61.300 -0.205 0.000 1.392 50 I CB -0.693 37.223 38.000 -0.140 0.000 1.065 50 I HN 0.505 nan 8.210 nan 0.000 0.418 51 G N 1.598 110.087 108.800 -0.518 0.000 2.189 51 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.267 51 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.267 51 G C 0.410 175.002 174.900 -0.514 0.000 0.975 51 G CA 0.822 45.603 45.100 -0.531 0.000 0.644 51 G HN 0.625 nan 8.290 nan 0.000 0.537 52 R N -1.926 118.269 120.500 -0.508 0.000 2.728 52 R HA 0.654 4.984 4.340 -0.016 0.000 0.274 52 R C -3.447 172.852 176.300 -0.001 0.000 1.030 52 R CA -1.728 54.248 56.100 -0.208 0.000 0.876 52 R CB 0.127 30.382 30.300 -0.075 0.000 1.259 52 R HN 0.025 nan 8.270 nan 0.000 0.468 53 P HA 0.160 nan 4.420 nan 0.000 0.276 53 P C -0.632 176.738 177.300 0.116 0.000 1.230 53 P CA -0.262 62.980 63.100 0.236 0.000 0.776 53 P CB 0.514 32.312 31.700 0.164 0.000 0.888 54 L N 5.867 127.160 121.223 0.117 0.000 2.369 54 L HA 0.240 4.570 4.340 -0.016 0.000 0.279 54 L C -1.774 175.114 176.870 0.029 0.000 1.108 54 L CA -1.856 53.026 54.840 0.071 0.000 0.852 54 L CB 0.262 42.374 42.059 0.089 0.000 1.169 54 L HN 0.211 nan 8.230 nan 0.000 0.452 55 P HA 0.075 nan 4.420 nan 0.000 0.269 55 P C 0.764 178.045 177.300 -0.031 0.000 1.209 55 P CA 0.263 63.360 63.100 -0.005 0.000 0.776 55 P CB 0.987 32.684 31.700 -0.004 0.000 0.876 56 G N 1.404 110.181 108.800 -0.038 0.000 2.162 56 G HA2 -0.259 3.692 3.960 -0.016 0.000 0.260 56 G HA3 -0.259 3.692 3.960 -0.016 0.000 0.260 56 G C 0.177 175.030 174.900 -0.078 0.000 0.976 56 G CA 0.008 45.074 45.100 -0.058 0.000 0.655 56 G HN 0.652 nan 8.290 nan 0.000 0.533 57 R N -0.716 119.739 120.500 -0.074 0.000 2.808 57 R HA 0.622 4.952 4.340 -0.016 0.000 0.272 57 R C -0.310 175.943 176.300 -0.078 0.000 0.995 57 R CA -0.903 55.141 56.100 -0.093 0.000 0.917 57 R CB 1.438 31.671 30.300 -0.113 0.000 1.217 57 R HN 0.117 nan 8.270 nan 0.000 0.471 58 K N 1.789 122.135 120.400 -0.090 0.000 2.253 58 K HA 0.232 4.543 4.320 -0.016 0.000 0.277 58 K C -0.916 175.615 176.600 -0.115 0.000 1.053 58 K CA -0.268 55.963 56.287 -0.093 0.000 0.892 58 K CB 0.564 33.011 32.500 -0.087 0.000 1.102 58 K HN 0.527 nan 8.250 nan 0.000 0.469 59 N N 5.852 124.473 118.700 -0.131 0.000 2.408 59 N HA 0.187 4.918 4.740 -0.016 0.000 0.257 59 N C -0.736 174.602 175.510 -0.287 0.000 1.064 59 N CA -0.187 52.756 53.050 -0.179 0.000 0.952 59 N CB 1.008 39.402 38.487 -0.155 0.000 1.093 59 N HN 0.419 nan 8.380 nan 0.000 0.490 60 I N 3.701 124.105 120.570 -0.277 0.000 2.382 60 I HA 0.309 4.469 4.170 -0.016 0.000 0.285 60 I C -0.597 175.303 176.117 -0.362 0.000 1.007 60 I CA -0.735 60.382 61.300 -0.304 0.000 1.142 60 I CB 1.224 39.111 38.000 -0.188 0.000 1.289 60 I HN 0.293 nan 8.210 nan 0.000 0.453 61 I N 7.299 127.537 120.570 -0.554 0.000 2.321 61 I HA 0.204 4.364 4.170 -0.016 0.000 0.291 61 I C -0.359 175.623 176.117 -0.224 0.000 0.998 61 I CA -0.439 60.552 61.300 -0.515 0.000 1.227 61 I CB 1.313 38.679 38.000 -1.057 0.000 1.368 61 I HN 0.341 nan 8.210 nan 0.000 0.466 62 L N 7.268 128.426 121.223 -0.107 0.000 2.261 62 L HA 0.654 4.984 4.340 -0.016 0.000 0.289 62 L C -0.003 176.882 176.870 0.024 0.000 1.059 62 L CA 0.542 55.376 54.840 -0.009 0.000 0.816 62 L CB 0.186 42.259 42.059 0.024 0.000 1.191 62 L HN 0.690 nan 8.230 nan 0.000 0.431 63 S N 1.909 117.654 115.700 0.074 0.000 2.542 63 S HA 0.377 4.838 4.470 -0.016 0.000 0.276 63 S C 0.658 175.299 174.600 0.069 0.000 1.148 63 S CA -0.016 58.234 58.200 0.083 0.000 0.886 63 S CB 1.130 64.434 63.200 0.174 0.000 1.109 63 S HN 0.669 nan 8.310 nan 0.000 0.458 64 S N 2.259 117.982 115.700 0.039 0.000 2.453 64 S HA 0.045 4.505 4.470 -0.016 0.000 0.231 64 S C 0.760 175.367 174.600 0.012 0.000 1.005 64 S CA 0.303 58.517 58.200 0.024 0.000 0.949 64 S CB -0.380 62.830 63.200 0.017 0.000 0.774 64 S HN 0.807 nan 8.310 nan 0.000 0.510 65 Q N 2.022 121.827 119.800 0.010 0.000 2.222 65 Q HA 0.400 4.730 4.340 -0.016 0.000 0.252 65 Q C -2.863 173.075 176.000 -0.103 0.000 0.926 65 Q CA -2.638 53.146 55.803 -0.032 0.000 0.899 65 Q CB 0.953 29.682 28.738 -0.014 0.000 1.250 65 Q HN 0.079 nan 8.270 nan 0.000 0.441 66 P HA 0.072 nan 4.420 nan 0.000 0.269 66 P C -0.494 176.421 177.300 -0.642 0.000 1.209 66 P CA -0.056 62.862 63.100 -0.302 0.000 0.776 66 P CB 0.487 32.049 31.700 -0.230 0.000 0.876 67 G N 0.341 108.472 108.800 -1.114 0.000 2.599 67 G HA2 0.425 4.375 3.960 -0.016 0.000 0.264 67 G HA3 0.425 4.375 3.960 -0.016 0.000 0.264 67 G C 0.218 174.424 174.900 -1.156 0.000 1.200 67 G CA -0.253 43.401 45.100 -2.409 0.000 0.896 67 G HN 0.547 nan 8.290 nan 0.000 0.536 68 T N -2.676 111.383 114.554 -0.826 0.000 3.337 68 T HA 0.302 4.642 4.350 -0.016 0.000 0.299 68 T C -0.407 174.347 174.700 0.091 0.000 0.998 68 T CA -0.307 61.671 62.100 -0.203 0.000 0.948 68 T CB 0.412 69.237 68.868 -0.072 0.000 1.170 68 T HN 0.428 nan 8.240 nan 0.000 0.508 69 D N 0.505 121.045 120.400 0.233 0.000 2.764 69 D HA 0.204 4.835 4.640 -0.016 0.000 0.227 69 D C -0.587 175.935 176.300 0.369 0.000 1.347 69 D CA -0.292 53.925 54.000 0.361 0.000 0.953 69 D CB 1.987 43.100 40.800 0.523 0.000 1.476 69 D HN -0.132 nan 8.370 nan 0.000 0.585 70 D N 2.089 122.609 120.400 0.200 0.000 2.371 70 D HA -0.002 4.628 4.640 -0.016 0.000 0.221 70 D C 1.459 177.827 176.300 0.112 0.000 0.986 70 D CA 0.405 54.494 54.000 0.149 0.000 0.899 70 D CB 0.341 41.192 40.800 0.084 0.000 0.902 70 D HN 0.391 nan 8.370 nan 0.000 0.530 71 R N 0.101 120.670 120.500 0.114 0.000 2.299 71 R HA 0.076 4.406 4.340 -0.016 0.000 0.197 71 R C 0.838 177.129 176.300 -0.015 0.000 0.971 71 R CA 0.134 56.270 56.100 0.061 0.000 1.030 71 R CB 0.455 30.807 30.300 0.088 0.000 0.932 71 R HN 0.100 nan 8.270 nan 0.000 0.477 72 V N -3.994 115.865 119.914 -0.093 0.000 3.155 72 V HA 0.527 4.637 4.120 -0.016 0.000 0.313 72 V C -0.244 175.630 176.094 -0.367 0.000 1.162 72 V CA -1.018 61.090 62.300 -0.321 0.000 1.048 72 V CB 2.105 33.529 31.823 -0.665 0.000 1.092 72 V HN -0.215 nan 8.190 nan 0.000 0.447 73 T N 1.429 115.718 114.554 -0.441 0.000 2.767 73 T HA 0.519 4.859 4.350 -0.016 0.000 0.284 73 T C -1.127 173.288 174.700 -0.475 0.000 0.973 73 T CA 0.302 62.221 62.100 -0.302 0.000 0.996 73 T CB 0.588 69.342 68.868 -0.189 0.000 0.927 73 T HN 0.668 nan 8.240 nan 0.000 0.456 74 W N 3.211 124.420 121.300 -0.152 0.000 2.478 74 W HA 0.601 5.264 4.660 0.006 0.000 0.318 74 W C -0.214 176.247 176.519 -0.098 0.000 1.062 74 W CA -0.721 56.532 57.345 -0.154 0.000 1.210 74 W CB 1.134 30.505 29.460 -0.148 0.000 1.325 74 W HN 0.538 nan 8.180 nan 0.000 0.496 75 V N 0.617 120.596 119.914 0.109 0.000 3.007 75 V HA 0.584 4.694 4.120 -0.016 0.000 0.311 75 V C 0.066 176.203 176.094 0.072 0.000 1.120 75 V CA -1.523 60.817 62.300 0.067 0.000 0.980 75 V CB 2.116 33.952 31.823 0.022 0.000 1.033 75 V HN 0.712 nan 8.190 nan 0.000 0.429 76 K N 0.902 121.335 120.400 0.054 0.000 2.358 76 K HA 0.510 4.821 4.320 -0.016 0.000 0.200 76 K C 0.310 176.931 176.600 0.034 0.000 1.030 76 K CA 0.503 56.818 56.287 0.045 0.000 1.097 76 K CB 0.570 33.092 32.500 0.035 0.000 0.862 76 K HN 1.083 nan 8.250 nan 0.000 0.534 77 S N -1.315 114.406 115.700 0.035 0.000 2.579 77 S HA 0.257 4.717 4.470 -0.016 0.000 0.272 77 S C 0.705 175.331 174.600 0.043 0.000 1.141 77 S CA -0.901 57.315 58.200 0.026 0.000 0.843 77 S CB 1.695 64.901 63.200 0.010 0.000 1.122 77 S HN -0.165 nan 8.310 nan 0.000 0.468 78 V N 1.528 121.453 119.914 0.019 0.000 2.490 78 V HA -0.164 3.947 4.120 -0.016 0.000 0.250 78 V C 1.843 177.957 176.094 0.034 0.000 1.061 78 V CA 2.558 64.876 62.300 0.029 0.000 1.064 78 V CB -1.221 30.490 31.823 -0.186 0.000 0.670 78 V HN 0.939 nan 8.190 nan 0.000 0.461 79 D N -0.113 120.289 120.400 0.003 0.000 2.117 79 D HA -0.185 4.445 4.640 -0.016 0.000 0.197 79 D C 2.135 178.451 176.300 0.026 0.000 0.987 79 D CA 1.365 55.370 54.000 0.009 0.000 0.829 79 D CB -0.182 40.617 40.800 -0.002 0.000 0.961 79 D HN 0.524 nan 8.370 nan 0.000 0.460 80 E N 0.345 120.562 120.200 0.028 0.000 2.150 80 E HA -0.071 4.269 4.350 -0.016 0.000 0.193 80 E C 2.151 178.771 176.600 0.033 0.000 0.985 80 E CA 0.734 57.149 56.400 0.026 0.000 0.814 80 E CB -0.077 29.637 29.700 0.024 0.000 0.752 80 E HN 0.274 nan 8.360 nan 0.000 0.466 81 A N 1.273 124.129 122.820 0.059 0.000 1.883 81 A HA -0.203 4.108 4.320 -0.016 0.000 0.217 81 A C 2.168 179.789 177.584 0.061 0.000 1.186 81 A CA 1.235 53.311 52.037 0.065 0.000 0.624 81 A CB -0.594 18.494 19.000 0.148 0.000 0.822 81 A HN 0.137 nan 8.150 nan 0.000 0.444 82 I N -0.344 120.284 120.570 0.096 0.000 2.202 82 I HA -0.259 3.902 4.170 -0.016 0.000 0.242 82 I C 2.987 179.127 176.117 0.039 0.000 1.091 82 I CA 1.035 62.385 61.300 0.083 0.000 1.368 82 I CB -0.328 37.733 38.000 0.101 0.000 1.058 82 I HN 0.353 nan 8.210 nan 0.000 0.410 83 A N 0.738 123.576 122.820 0.029 0.000 1.908 83 A HA -0.211 4.100 4.320 -0.016 0.000 0.218 83 A C 2.468 180.055 177.584 0.004 0.000 1.181 83 A CA 1.917 53.963 52.037 0.014 0.000 0.627 83 A CB -0.939 18.068 19.000 0.011 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.445 84 A N -1.577 121.243 122.820 0.000 0.000 2.178 84 A HA -0.092 4.218 4.320 -0.016 0.000 0.218 84 A C 2.011 179.581 177.584 -0.023 0.000 1.157 84 A CA 1.464 53.491 52.037 -0.015 0.000 0.689 84 A CB -1.041 17.942 19.000 -0.028 0.000 0.787 84 A HN 0.607 nan 8.150 nan 0.000 0.465 85 C N -1.885 117.406 119.300 -0.014 0.000 2.514 85 C HA 0.430 4.880 4.460 -0.016 0.000 0.271 85 C C 1.981 176.960 174.990 -0.017 0.000 1.399 85 C CA 0.213 59.218 59.018 -0.021 0.000 1.765 85 C CB -1.482 26.250 27.740 -0.013 0.000 1.893 85 C HN 1.025 nan 8.230 nan 0.000 0.531 86 G N 1.114 109.909 108.800 -0.009 0.000 2.528 86 G HA2 -0.220 3.731 3.960 -0.016 0.000 0.262 86 G HA3 -0.220 3.731 3.960 -0.016 0.000 0.262 86 G C -0.365 174.532 174.900 -0.004 0.000 1.200 86 G CA 0.384 45.479 45.100 -0.008 0.000 0.951 86 G HN 0.437 nan 8.290 nan 0.000 0.566 87 D N 1.385 121.781 120.400 -0.007 0.000 2.895 87 D HA 0.328 4.959 4.640 -0.016 0.000 0.258 87 D C 1.244 177.539 176.300 -0.007 0.000 1.311 87 D CA 0.514 54.511 54.000 -0.004 0.000 0.843 87 D CB 0.438 41.236 40.800 -0.003 0.000 1.055 87 D HN 0.717 nan 8.370 nan 0.000 0.486 88 V N -0.890 119.017 119.914 -0.012 0.000 3.237 88 V HA 0.148 4.259 4.120 -0.016 0.000 0.305 88 V C -1.134 174.953 176.094 -0.011 0.000 1.096 88 V CA -0.992 61.297 62.300 -0.018 0.000 1.130 88 V CB 0.207 32.012 31.823 -0.030 0.000 1.048 88 V HN -0.094 nan 8.190 nan 0.000 0.484 89 P HA 0.139 nan 4.420 nan 0.000 0.224 89 P C 0.173 177.476 177.300 0.005 0.000 1.157 89 P CA 0.807 63.906 63.100 -0.002 0.000 0.799 89 P CB 0.337 32.034 31.700 -0.005 0.000 0.809 90 E N -0.132 120.062 120.200 -0.008 0.000 2.278 90 E HA 0.413 4.753 4.350 -0.016 0.000 0.272 90 E C -1.250 175.331 176.600 -0.031 0.000 0.890 90 E CA -0.634 55.765 56.400 -0.002 0.000 0.770 90 E CB 1.578 31.281 29.700 0.005 0.000 1.212 90 E HN -0.110 nan 8.360 nan 0.000 0.415 91 I N 4.249 124.810 120.570 -0.016 0.000 2.336 91 I HA 0.299 4.460 4.170 -0.016 0.000 0.292 91 I C -0.198 175.879 176.117 -0.067 0.000 0.991 91 I CA -0.808 60.464 61.300 -0.047 0.000 1.227 91 I CB 1.279 39.270 38.000 -0.015 0.000 1.366 91 I HN 0.397 nan 8.210 nan 0.000 0.466 92 M N 6.641 126.165 119.600 -0.127 0.000 2.129 92 M HA 0.346 4.816 4.480 -0.016 0.000 0.348 92 M C -0.619 175.588 176.300 -0.155 0.000 1.116 92 M CA -0.710 54.498 55.300 -0.153 0.000 1.022 92 M CB 1.297 33.748 32.600 -0.249 0.000 1.599 92 M HN 0.157 nan 8.290 nan 0.000 0.449 93 V N 5.943 125.787 119.914 -0.116 0.000 2.350 93 V HA 0.281 4.391 4.120 -0.016 0.000 0.276 93 V C 1.206 177.316 176.094 0.026 0.000 1.028 93 V CA -0.313 61.880 62.300 -0.179 0.000 0.860 93 V CB 0.975 32.621 31.823 -0.295 0.000 0.990 93 V HN 0.873 nan 8.190 nan 0.000 0.453 94 I N 2.433 122.994 120.570 -0.016 0.000 3.875 94 I HA 0.683 4.843 4.170 -0.016 0.000 0.329 94 I C 0.793 176.880 176.117 -0.051 0.000 1.295 94 I CA 0.432 61.804 61.300 0.120 0.000 1.129 94 I CB -0.178 37.956 38.000 0.224 0.000 1.008 94 I HN 0.739 nan 8.210 nan 0.000 0.413 95 G N 0.553 109.051 108.800 -0.503 0.000 2.566 95 G HA2 0.039 3.990 3.960 -0.016 0.000 0.599 95 G HA3 0.039 3.990 3.960 -0.016 0.000 0.599 95 G C -0.033 174.618 174.900 -0.415 0.000 1.292 95 G CA -0.605 43.921 45.100 -0.957 0.000 0.922 95 G HN 0.613 nan 8.290 nan 0.000 0.514 96 G N -1.015 107.611 108.800 -0.289 0.000 2.546 96 G HA2 0.576 4.527 3.960 -0.016 0.000 0.239 96 G HA3 0.576 4.527 3.960 -0.016 0.000 0.239 96 G C 1.698 176.410 174.900 -0.313 0.000 1.476 96 G CA 1.020 45.960 45.100 -0.266 0.000 1.064 96 G HN 1.968 nan 8.290 nan 0.000 0.561 97 G N -0.340 108.479 108.800 0.032 0.000 2.505 97 G HA2 -0.284 3.667 3.960 -0.016 0.000 0.220 97 G HA3 -0.284 3.667 3.960 -0.016 0.000 0.220 97 G C 1.850 176.813 174.900 0.105 0.000 1.145 97 G CA 1.524 46.731 45.100 0.180 0.000 0.761 97 G HN 0.597 nan 8.290 nan 0.000 0.571 98 R N -0.014 120.513 120.500 0.045 0.000 2.075 98 R HA 0.026 4.356 4.340 -0.016 0.000 0.232 98 R C 2.514 178.852 176.300 0.063 0.000 1.126 98 R CA 1.566 57.694 56.100 0.048 0.000 0.963 98 R CB -0.646 29.670 30.300 0.027 0.000 0.858 98 R HN 0.212 nan 8.270 nan 0.000 0.435 99 V N 0.239 120.163 119.914 0.016 0.000 2.427 99 V HA -0.203 3.908 4.120 -0.016 0.000 0.248 99 V C 1.836 178.060 176.094 0.218 0.000 1.051 99 V CA 1.555 63.921 62.300 0.109 0.000 1.048 99 V CB -0.717 31.057 31.823 -0.081 0.000 0.666 99 V HN 0.285 nan 8.190 nan 0.000 0.456 100 Y N 0.733 121.108 120.300 0.124 0.000 2.224 100 Y HA -0.203 4.338 4.550 -0.014 0.000 0.289 100 Y C 2.581 178.504 175.900 0.038 0.000 1.146 100 Y CA 1.494 59.634 58.100 0.066 0.000 1.182 100 Y CB -0.583 37.834 38.460 -0.072 0.000 0.983 100 Y HN 0.318 nan 8.280 nan 0.000 0.524 101 E N -0.168 120.141 120.200 0.181 0.000 2.110 101 E HA -0.236 4.105 4.350 -0.016 0.000 0.193 101 E C 1.963 178.614 176.600 0.084 0.000 0.988 101 E CA 1.183 57.639 56.400 0.092 0.000 0.804 101 E CB -0.009 29.731 29.700 0.068 0.000 0.745 101 E HN 0.569 nan 8.360 nan 0.000 0.458 102 Q N -1.157 118.703 119.800 0.101 0.000 2.187 102 Q HA -0.068 4.262 4.340 -0.016 0.000 0.199 102 Q C 1.279 177.194 176.000 -0.141 0.000 0.957 102 Q CA 0.869 56.644 55.803 -0.046 0.000 0.857 102 Q CB 0.186 28.867 28.738 -0.093 0.000 0.929 102 Q HN 0.280 nan 8.270 nan 0.000 0.453 103 F N -0.829 119.159 119.950 0.064 0.000 2.714 103 F HA 0.022 4.539 4.527 -0.017 0.000 0.294 103 F C 1.598 177.463 175.800 0.108 0.000 1.120 103 F CA -0.153 57.898 58.000 0.084 0.000 1.398 103 F CB 0.075 39.137 39.000 0.102 0.000 1.120 103 F HN 0.053 nan 8.300 nan 0.000 0.589 104 L N 2.462 123.848 121.223 0.271 0.000 2.013 104 L HA -0.127 4.204 4.340 -0.016 0.000 0.212 104 L C -0.601 176.401 176.870 0.221 0.000 1.073 104 L CA 2.335 57.303 54.840 0.214 0.000 0.753 104 L CB -1.866 40.245 42.059 0.086 0.000 0.890 104 L HN -0.077 nan 8.230 nan 0.000 0.432 105 P HA -0.143 nan 4.420 nan 0.000 0.225 105 P C 0.900 178.262 177.300 0.103 0.000 1.148 105 P CA 1.461 64.630 63.100 0.115 0.000 0.779 105 P CB -0.111 31.625 31.700 0.060 0.000 0.780 106 K N -0.962 119.510 120.400 0.120 0.000 2.367 106 K HA 0.310 4.621 4.320 -0.016 0.000 0.194 106 K C 0.954 177.656 176.600 0.171 0.000 1.027 106 K CA -0.185 56.171 56.287 0.114 0.000 1.075 106 K CB 0.304 32.865 32.500 0.101 0.000 0.845 106 K HN 0.026 nan 8.250 nan 0.000 0.529 107 A N 1.155 124.120 122.820 0.241 0.000 2.371 107 A HA 0.095 4.405 4.320 -0.016 0.000 0.257 107 A C 0.636 178.390 177.584 0.283 0.000 1.089 107 A CA -0.093 52.120 52.037 0.292 0.000 0.794 107 A CB 0.816 20.027 19.000 0.351 0.000 1.029 107 A HN 0.051 nan 8.150 nan 0.000 0.488 108 Q N 0.037 119.989 119.800 0.254 0.000 2.280 108 Q HA 0.265 4.595 4.340 -0.016 0.000 0.228 108 Q C -0.153 176.051 176.000 0.341 0.000 0.857 108 Q CA 1.103 57.018 55.803 0.187 0.000 0.939 108 Q CB 0.298 29.104 28.738 0.113 0.000 1.114 108 Q HN 0.705 nan 8.270 nan 0.000 0.514 109 K N -0.316 120.329 120.400 0.407 0.000 2.532 109 K HA 0.533 4.843 4.320 -0.016 0.000 0.265 109 K C -1.556 175.158 176.600 0.190 0.000 0.948 109 K CA -0.673 55.801 56.287 0.311 0.000 0.842 109 K CB 1.782 34.364 32.500 0.137 0.000 1.392 109 K HN -0.018 nan 8.250 nan 0.000 0.436 110 L N 2.805 123.996 121.223 -0.053 0.000 2.410 110 L HA 0.472 4.802 4.340 -0.016 0.000 0.270 110 L C -1.468 175.331 176.870 -0.118 0.000 0.983 110 L CA -0.974 53.776 54.840 -0.151 0.000 0.822 110 L CB 1.373 43.101 42.059 -0.551 0.000 1.285 110 L HN 0.557 nan 8.230 nan 0.000 0.409 111 Y N 4.028 124.316 120.300 -0.020 0.000 2.388 111 Y HA 0.582 5.123 4.550 -0.015 0.000 0.328 111 Y C -0.245 175.714 175.900 0.099 0.000 0.963 111 Y CA -0.483 57.697 58.100 0.135 0.000 1.240 111 Y CB 1.251 39.778 38.460 0.112 0.000 1.118 111 Y HN 0.316 nan 8.280 nan 0.000 0.484 112 L N 2.723 124.039 121.223 0.155 0.000 2.342 112 L HA 0.699 5.029 4.340 -0.016 0.000 0.271 112 L C -0.224 176.582 176.870 -0.106 0.000 1.008 112 L CA -0.826 53.933 54.840 -0.135 0.000 0.818 112 L CB 2.224 43.986 42.059 -0.496 0.000 1.296 112 L HN 0.406 nan 8.230 nan 0.000 0.427 113 T N 0.662 115.120 114.554 -0.161 0.000 2.788 113 T HA 0.347 4.687 4.350 -0.016 0.000 0.296 113 T C -0.488 174.064 174.700 -0.247 0.000 1.009 113 T CA -0.508 61.533 62.100 -0.098 0.000 0.949 113 T CB 0.103 69.014 68.868 0.073 0.000 0.946 113 T HN 0.322 nan 8.240 nan 0.000 0.453 114 H N 3.927 122.971 119.070 -0.043 0.000 2.690 114 H HA 0.343 4.890 4.556 -0.016 0.000 0.289 114 H C 0.003 175.317 175.328 -0.023 0.000 1.089 114 H CA -0.317 55.712 56.048 -0.033 0.000 1.299 114 H CB 0.626 30.379 29.762 -0.015 0.000 1.405 114 H HN 0.498 nan 8.280 nan 0.000 0.463 115 I N 2.660 123.269 120.570 0.065 0.000 2.331 115 I HA -0.033 4.127 4.170 -0.016 0.000 0.292 115 I C 0.677 176.814 176.117 0.033 0.000 0.998 115 I CA -0.564 60.760 61.300 0.041 0.000 1.267 115 I CB 1.080 39.058 38.000 -0.037 0.000 1.386 115 I HN 0.419 nan 8.210 nan 0.000 0.476 116 D N 6.991 127.437 120.400 0.077 0.000 2.508 116 D HA 0.447 5.078 4.640 -0.016 0.000 0.224 116 D C -0.585 175.743 176.300 0.047 0.000 1.171 116 D CA 0.103 54.152 54.000 0.082 0.000 1.006 116 D CB 0.195 41.078 40.800 0.139 0.000 1.073 116 D HN 0.624 nan 8.370 nan 0.000 0.513 117 A N 3.374 126.148 122.820 -0.076 0.000 2.517 117 A HA 0.460 4.771 4.320 -0.016 0.000 0.297 117 A C -0.637 176.883 177.584 -0.107 0.000 1.050 117 A CA -0.906 51.008 52.037 -0.205 0.000 0.694 117 A CB 1.248 19.778 19.000 -0.783 0.000 1.277 117 A HN 0.342 nan 8.150 nan 0.000 0.400 118 E N 1.362 121.534 120.200 -0.047 0.000 2.167 118 E HA 0.472 4.812 4.350 -0.016 0.000 0.284 118 E C -0.346 176.233 176.600 -0.035 0.000 1.016 118 E CA -0.551 55.837 56.400 -0.020 0.000 0.817 118 E CB 1.845 31.553 29.700 0.012 0.000 1.080 118 E HN 0.884 nan 8.360 nan 0.000 0.397 119 V N -0.116 119.774 119.914 -0.041 0.000 3.007 119 V HA 0.527 4.637 4.120 -0.016 0.000 0.311 119 V C -1.020 175.055 176.094 -0.032 0.000 1.120 119 V CA -0.979 61.296 62.300 -0.043 0.000 0.980 119 V CB 2.596 34.378 31.823 -0.068 0.000 1.033 119 V HN 0.429 nan 8.190 nan 0.000 0.429 120 E N 1.659 121.847 120.200 -0.021 0.000 2.183 120 E HA 0.868 5.209 4.350 -0.016 0.000 0.271 120 E C 0.016 176.604 176.600 -0.020 0.000 0.919 120 E CA 0.034 56.428 56.400 -0.011 0.000 0.781 120 E CB 1.777 31.482 29.700 0.009 0.000 1.140 120 E HN 1.425 nan 8.360 nan 0.000 0.402 121 G N 1.186 109.972 108.800 -0.023 0.000 2.489 121 G HA2 0.244 4.194 3.960 -0.016 0.000 0.291 121 G HA3 0.244 4.194 3.960 -0.016 0.000 0.291 121 G C -0.570 174.334 174.900 0.007 0.000 1.487 121 G CA -0.693 44.395 45.100 -0.021 0.000 0.795 121 G HN 0.391 nan 8.290 nan 0.000 0.513 122 D N -0.954 119.476 120.400 0.049 0.000 2.350 122 D HA 0.118 4.748 4.640 -0.016 0.000 0.213 122 D C 0.872 177.289 176.300 0.194 0.000 1.031 122 D CA 0.302 54.380 54.000 0.129 0.000 0.861 122 D CB 0.222 41.083 40.800 0.102 0.000 0.926 122 D HN 0.272 nan 8.370 nan 0.000 0.520 123 T N 0.365 114.978 114.554 0.098 0.000 2.767 123 T HA 0.448 4.788 4.350 -0.016 0.000 0.288 123 T C -0.868 173.882 174.700 0.083 0.000 0.963 123 T CA -0.369 61.826 62.100 0.159 0.000 1.019 123 T CB 1.018 69.953 68.868 0.112 0.000 0.923 123 T HN 0.119 nan 8.240 nan 0.000 0.468 124 H N 0.470 119.620 119.070 0.134 0.000 2.894 124 H HA 0.509 5.055 4.556 -0.016 0.000 0.368 124 H C -0.709 174.752 175.328 0.222 0.000 1.181 124 H CA -1.180 54.970 56.048 0.171 0.000 1.146 124 H CB 0.678 30.525 29.762 0.141 0.000 1.839 124 H HN 0.556 nan 8.280 nan 0.000 0.557 125 F N 3.119 123.202 119.950 0.223 0.000 2.553 125 F HA 0.221 4.738 4.527 -0.016 0.000 0.356 125 F C -1.999 173.908 175.800 0.178 0.000 1.142 125 F CA -1.756 56.325 58.000 0.135 0.000 1.322 125 F CB 0.346 39.373 39.000 0.045 0.000 1.126 125 F HN 0.354 nan 8.300 nan 0.000 0.599 126 P HA 0.022 nan 4.420 nan 0.000 0.272 126 P C -0.985 176.364 177.300 0.081 0.000 1.230 126 P CA -0.200 62.811 63.100 -0.149 0.000 0.788 126 P CB 0.458 32.031 31.700 -0.213 0.000 0.949 127 D N 0.621 121.090 120.400 0.116 0.000 2.302 127 D HA 0.162 4.792 4.640 -0.016 0.000 0.248 127 D C -0.974 175.484 176.300 0.263 0.000 1.094 127 D CA 0.123 54.217 54.000 0.156 0.000 0.897 127 D CB 0.262 41.093 40.800 0.052 0.000 1.200 127 D HN 0.302 nan 8.370 nan 0.000 0.429 128 Y N -0.286 120.105 120.300 0.152 0.000 2.354 128 Y HA 0.311 4.852 4.550 -0.016 0.000 0.330 128 Y C -0.272 175.772 175.900 0.241 0.000 1.011 128 Y CA -1.289 56.949 58.100 0.230 0.000 1.099 128 Y CB 0.330 38.927 38.460 0.228 0.000 1.179 128 Y HN 0.250 nan 8.280 nan 0.000 0.442 129 E N 6.145 126.500 120.200 0.259 0.000 2.491 129 E HA 0.050 4.391 4.350 -0.016 0.000 0.250 129 E C -1.718 175.061 176.600 0.297 0.000 1.061 129 E CA -1.311 55.189 56.400 0.167 0.000 0.942 129 E CB 0.831 30.622 29.700 0.152 0.000 0.957 129 E HN 0.522 nan 8.360 nan 0.000 0.480 130 P HA -0.119 nan 4.420 nan 0.000 0.223 130 P C 0.316 177.787 177.300 0.286 0.000 1.144 130 P CA 0.881 64.136 63.100 0.259 0.000 0.783 130 P CB 0.250 32.004 31.700 0.090 0.000 0.771 131 D N -1.247 119.268 120.400 0.192 0.000 2.363 131 D HA -0.082 4.548 4.640 -0.016 0.000 0.220 131 D C 0.751 177.121 176.300 0.117 0.000 0.994 131 D CA 0.740 54.819 54.000 0.133 0.000 0.890 131 D CB -0.346 40.501 40.800 0.078 0.000 0.906 131 D HN 0.017 nan 8.370 nan 0.000 0.530 132 D N -1.223 119.269 120.400 0.154 0.000 2.349 132 D HA 0.098 4.729 4.640 -0.016 0.000 0.214 132 D C -0.326 175.786 176.300 -0.313 0.000 1.063 132 D CA 0.103 54.053 54.000 -0.083 0.000 0.847 132 D CB 0.192 40.878 40.800 -0.190 0.000 0.933 132 D HN 0.231 nan 8.370 nan 0.000 0.513 133 W N 0.922 122.294 121.300 0.119 0.000 2.902 133 W HA 0.379 5.029 4.660 -0.016 0.000 0.346 133 W C -0.307 176.267 176.519 0.091 0.000 1.139 133 W CA -1.100 56.310 57.345 0.108 0.000 1.139 133 W CB 1.030 30.577 29.460 0.146 0.000 1.439 133 W HN -0.299 nan 8.180 nan 0.000 0.558 134 E N 0.303 120.708 120.200 0.341 0.000 2.218 134 E HA 0.495 4.835 4.350 -0.016 0.000 0.263 134 E C -0.979 175.745 176.600 0.205 0.000 0.879 134 E CA -0.814 55.718 56.400 0.219 0.000 0.762 134 E CB 1.890 31.669 29.700 0.132 0.000 1.166 134 E HN 0.140 nan 8.360 nan 0.000 0.415 135 S N 2.625 118.429 115.700 0.172 0.000 2.488 135 S HA 0.084 4.544 4.470 -0.016 0.000 0.278 135 S C 0.753 175.433 174.600 0.134 0.000 1.259 135 S CA -0.134 58.155 58.200 0.148 0.000 1.061 135 S CB 0.565 63.838 63.200 0.121 0.000 0.910 135 S HN 0.688 nan 8.310 nan 0.000 0.491 136 V N 3.563 123.572 119.914 0.158 0.000 3.528 136 V HA 0.594 4.704 4.120 -0.016 0.000 0.294 136 V C -0.202 176.060 176.094 0.280 0.000 1.404 136 V CA -0.251 62.151 62.300 0.171 0.000 1.065 136 V CB -0.790 31.115 31.823 0.137 0.000 0.904 136 V HN 0.702 nan 8.190 nan 0.000 0.435 137 F N 1.090 121.092 119.950 0.086 0.000 2.690 137 F HA 0.707 5.224 4.527 -0.016 0.000 0.311 137 F C -1.066 174.809 175.800 0.125 0.000 1.111 137 F CA 0.030 58.096 58.000 0.111 0.000 1.003 137 F CB 1.699 40.786 39.000 0.146 0.000 1.283 137 F HN 0.116 nan 8.300 nan 0.000 0.442 138 S N 3.707 118.872 115.700 -0.892 0.000 2.543 138 S HA 0.660 5.121 4.470 -0.016 0.000 0.271 138 S C -1.556 172.595 174.600 -0.748 0.000 1.148 138 S CA -0.744 57.097 58.200 -0.600 0.000 0.914 138 S CB 2.009 65.082 63.200 -0.213 0.000 1.096 138 S HN 0.871 nan 8.310 nan 0.000 0.471 139 E N 2.114 122.056 120.200 -0.431 0.000 2.334 139 E HA 0.406 4.746 4.350 -0.016 0.000 0.280 139 E C -1.822 174.657 176.600 -0.202 0.000 0.899 139 E CA -0.616 55.634 56.400 -0.251 0.000 0.813 139 E CB 1.052 30.736 29.700 -0.027 0.000 1.318 139 E HN 0.602 nan 8.360 nan 0.000 0.399 140 F N 4.566 124.289 119.950 -0.378 0.000 2.384 140 F HA 0.426 4.944 4.527 -0.016 0.000 0.338 140 F C -0.583 174.838 175.800 -0.631 0.000 1.103 140 F CA 0.048 57.799 58.000 -0.414 0.000 1.157 140 F CB 0.737 39.556 39.000 -0.301 0.000 1.167 140 F HN 0.470 nan 8.300 nan 0.000 0.529 141 H N 4.179 122.118 119.070 -1.885 0.000 2.771 141 H HA 0.216 4.763 4.556 -0.016 0.000 0.361 141 H C -1.016 173.486 175.328 -1.376 0.000 1.108 141 H CA -0.971 54.278 56.048 -1.332 0.000 1.201 141 H CB 1.757 30.695 29.762 -1.374 0.000 1.681 141 H HN 0.575 nan 8.280 nan 0.000 0.534 142 D N 1.149 121.262 120.400 -0.478 0.000 2.344 142 D HA 0.235 4.866 4.640 -0.016 0.000 0.244 142 D C 0.462 176.680 176.300 -0.138 0.000 1.134 142 D CA -0.357 53.523 54.000 -0.200 0.000 0.930 142 D CB 1.498 42.302 40.800 0.007 0.000 1.175 142 D HN 0.569 nan 8.370 nan 0.000 0.437 143 A N 1.653 124.448 122.820 -0.041 0.000 2.520 143 A HA 0.217 4.528 4.320 -0.016 0.000 0.235 143 A C 0.245 177.845 177.584 0.028 0.000 1.065 143 A CA 0.133 52.184 52.037 0.024 0.000 0.764 143 A CB 0.198 19.199 19.000 0.002 0.000 1.002 143 A HN 0.659 nan 8.150 nan 0.000 0.502 144 D N -0.087 120.342 120.400 0.049 0.000 2.904 144 D HA 0.566 5.197 4.640 -0.016 0.000 0.290 144 D C 0.771 177.083 176.300 0.019 0.000 1.180 144 D CA 0.120 54.142 54.000 0.037 0.000 1.065 144 D CB 0.581 41.416 40.800 0.057 0.000 1.386 144 D HN 0.444 nan 8.370 nan 0.000 0.599 145 A N -0.768 122.062 122.820 0.018 0.000 1.930 145 A HA -0.148 4.163 4.320 -0.016 0.000 0.217 145 A C 1.972 179.558 177.584 0.003 0.000 1.175 145 A CA 1.519 53.560 52.037 0.006 0.000 0.627 145 A CB -0.776 18.229 19.000 0.007 0.000 0.815 145 A HN 0.535 nan 8.150 nan 0.000 0.443 146 Q N -0.208 119.599 119.800 0.012 0.000 2.187 146 Q HA 0.013 4.343 4.340 -0.016 0.000 0.199 146 Q C -0.311 175.685 176.000 -0.007 0.000 0.957 146 Q CA 0.564 56.369 55.803 0.003 0.000 0.857 146 Q CB -0.016 28.727 28.738 0.008 0.000 0.929 146 Q HN 0.566 nan 8.270 nan 0.000 0.453 147 N N 0.732 119.439 118.700 0.012 0.000 2.479 147 N HA 0.108 4.839 4.740 -0.016 0.000 0.261 147 N C -0.228 175.301 175.510 0.031 0.000 0.979 147 N CA 0.008 53.064 53.050 0.011 0.000 0.930 147 N CB 1.853 40.364 38.487 0.040 0.000 1.172 147 N HN 0.043 nan 8.380 nan 0.000 0.499 148 S N 0.414 116.107 115.700 -0.011 0.000 2.607 148 S HA 0.028 4.489 4.470 -0.016 0.000 0.224 148 S C 0.202 174.626 174.600 -0.292 0.000 0.969 148 S CA 0.542 58.665 58.200 -0.129 0.000 0.927 148 S CB -0.181 62.914 63.200 -0.174 0.000 0.772 148 S HN 0.579 nan 8.310 nan 0.000 0.533 149 H N 0.943 120.041 119.070 0.046 0.000 2.821 149 H HA 0.576 5.122 4.556 -0.016 0.000 0.373 149 H C -0.185 175.216 175.328 0.121 0.000 1.165 149 H CA -0.488 55.596 56.048 0.060 0.000 1.154 149 H CB 1.612 31.400 29.762 0.043 0.000 1.765 149 H HN 0.190 nan 8.280 nan 0.000 0.549 150 S N 1.195 117.004 115.700 0.181 0.000 2.617 150 S HA 0.480 4.940 4.470 -0.016 0.000 0.269 150 S C -0.904 173.697 174.600 0.002 0.000 1.292 150 S CA -0.540 57.631 58.200 -0.047 0.000 1.010 150 S CB 0.464 63.617 63.200 -0.077 0.000 0.944 150 S HN 0.629 nan 8.310 nan 0.000 0.536 151 Y N -2.079 117.959 120.300 -0.437 0.000 2.571 151 Y HA 0.740 5.281 4.550 -0.015 0.000 0.341 151 Y C -0.864 174.673 175.900 -0.605 0.000 1.076 151 Y CA -1.708 56.144 58.100 -0.413 0.000 1.029 151 Y CB 0.660 38.867 38.460 -0.421 0.000 1.308 151 Y HN 0.878 nan 8.280 nan 0.000 0.461 152 C N 4.000 123.123 119.300 -0.294 0.000 2.397 152 C HA 0.765 5.215 4.460 -0.016 0.000 0.325 152 C C -1.073 173.770 174.990 -0.245 0.000 1.201 152 C CA -0.862 57.976 59.018 -0.301 0.000 1.377 152 C CB -0.924 26.868 27.740 0.087 0.000 2.038 152 C HN 0.658 nan 8.230 nan 0.000 0.457 153 F N 3.665 123.516 119.950 -0.165 0.000 2.389 153 F HA 0.605 5.122 4.527 -0.016 0.000 0.337 153 F C 0.608 176.333 175.800 -0.125 0.000 1.112 153 F CA 0.039 57.801 58.000 -0.397 0.000 1.192 153 F CB 0.617 39.071 39.000 -0.910 0.000 1.185 153 F HN 0.603 nan 8.300 nan 0.000 0.552 154 E N 2.335 122.677 120.200 0.238 0.000 2.352 154 E HA 0.563 4.904 4.350 -0.016 0.000 0.280 154 E C -1.739 175.061 176.600 0.333 0.000 0.930 154 E CA -0.548 56.014 56.400 0.269 0.000 0.765 154 E CB 2.019 31.866 29.700 0.245 0.000 1.219 154 E HN 0.539 nan 8.360 nan 0.000 0.434 155 I N 4.376 125.141 120.570 0.325 0.000 2.436 155 I HA 0.394 4.555 4.170 -0.016 0.000 0.289 155 I C -1.022 175.141 176.117 0.076 0.000 1.010 155 I CA -0.759 60.607 61.300 0.110 0.000 1.098 155 I CB 1.300 39.302 38.000 0.003 0.000 1.266 155 I HN 0.320 nan 8.210 nan 0.000 0.434 156 L N 6.047 127.271 121.223 0.002 0.000 2.370 156 L HA 0.540 4.870 4.340 -0.016 0.000 0.266 156 L C -0.526 176.491 176.870 0.245 0.000 1.002 156 L CA -0.432 54.484 54.840 0.127 0.000 0.818 156 L CB 1.946 44.043 42.059 0.064 0.000 1.325 156 L HN 0.490 nan 8.230 nan 0.000 0.418 157 E N 1.503 121.905 120.200 0.338 0.000 2.210 157 E HA 0.409 4.750 4.350 -0.016 0.000 0.266 157 E C -0.953 175.803 176.600 0.260 0.000 0.883 157 E CA -1.021 55.565 56.400 0.311 0.000 0.761 157 E CB 2.391 32.174 29.700 0.140 0.000 1.156 157 E HN 0.346 nan 8.360 nan 0.000 0.412 158 R N 3.003 123.495 120.500 -0.014 0.000 2.522 158 R HA 0.035 4.365 4.340 -0.016 0.000 0.284 158 R C 0.251 176.392 176.300 -0.266 0.000 1.032 158 R CA 0.237 55.976 56.100 -0.603 0.000 1.049 158 R CB 0.449 30.225 30.300 -0.874 0.000 0.956 158 R HN 0.575 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.338 120.500 -0.271 0.000 2.786 159 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 159 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 159 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535