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 2wtl_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGDPDVLRLL NEQLTSELTA INQYFLHSKX QDNWGFTELA AHTRAESFDE DATA SEQUENCE XRHAEEITDR ILLLDGLPNY QRIGSLRIGQ TLREQFEADL AIEYDVLNRL DATA SEQUENCE KPGIVXCREK QDTTSAVLLE KIVADEEEHI DYLETQLELX DKLGEELYSA DATA SEQUENCE QCVSRPPTSA W 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.002 176.000 0.003 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 3 G N 0.593 109.396 108.800 0.004 0.000 2.504 3 G HA2 0.280 4.239 3.960 -0.001 0.000 0.288 3 G HA3 0.280 4.239 3.960 -0.001 0.000 0.288 3 G C -0.624 174.278 174.900 0.003 0.000 1.182 3 G CA -0.250 44.852 45.100 0.003 0.000 0.894 3 G HN 0.634 nan 8.290 nan 0.000 0.521 4 D N 0.834 121.235 120.400 0.002 0.000 2.424 4 D HA 0.072 4.711 4.640 -0.001 0.000 0.244 4 D C -1.347 174.954 176.300 0.002 0.000 1.134 4 D CA -1.282 52.719 54.000 0.002 0.000 0.881 4 D CB 1.878 42.679 40.800 0.001 0.000 1.191 4 D HN -0.062 nan 8.370 nan 0.000 0.445 5 P HA -0.082 nan 4.420 nan 0.000 0.218 5 P C 0.622 177.923 177.300 0.001 0.000 1.149 5 P CA 0.770 63.871 63.100 0.002 0.000 0.817 5 P CB 0.337 32.038 31.700 0.001 0.000 0.785 6 D N -0.983 119.417 120.400 0.000 0.000 2.149 6 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 6 D C 2.020 178.319 176.300 -0.001 0.000 0.972 6 D CA 0.897 54.897 54.000 -0.000 0.000 0.835 6 D CB -0.567 40.233 40.800 -0.000 0.000 0.966 6 D HN -0.013 nan 8.370 nan 0.000 0.476 7 V N 1.222 121.135 119.914 -0.001 0.000 2.358 7 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 7 V C 2.661 178.754 176.094 -0.002 0.000 1.047 7 V CA 1.004 63.303 62.300 -0.002 0.000 1.035 7 V CB -0.385 31.437 31.823 -0.001 0.000 0.658 7 V HN 0.182 nan 8.190 nan 0.000 0.452 8 L N -0.328 120.895 121.223 -0.000 0.000 2.046 8 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 8 L C 2.764 179.634 176.870 -0.002 0.000 1.077 8 L CA 1.828 56.669 54.840 0.001 0.000 0.747 8 L CB -0.506 41.555 42.059 0.003 0.000 0.896 8 L HN 0.288 nan 8.230 nan 0.000 0.432 9 R N 0.225 120.724 120.500 -0.002 0.000 2.081 9 R HA -0.220 4.119 4.340 -0.001 0.000 0.235 9 R C 2.328 178.623 176.300 -0.008 0.000 1.131 9 R CA 1.595 57.693 56.100 -0.004 0.000 0.960 9 R CB -0.274 30.024 30.300 -0.003 0.000 0.856 9 R HN 0.223 nan 8.270 nan 0.000 0.436 10 L N 1.058 122.277 121.223 -0.007 0.000 2.046 10 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 10 L C 1.967 178.828 176.870 -0.015 0.000 1.077 10 L CA 1.583 56.417 54.840 -0.010 0.000 0.747 10 L CB -0.353 41.701 42.059 -0.008 0.000 0.896 10 L HN 0.241 nan 8.230 nan 0.000 0.432 11 L N -0.360 120.854 121.223 -0.014 0.000 2.046 11 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 11 L C 2.337 179.192 176.870 -0.025 0.000 1.077 11 L CA 1.292 56.121 54.840 -0.017 0.000 0.747 11 L CB -0.766 41.288 42.059 -0.009 0.000 0.896 11 L HN 0.391 nan 8.230 nan 0.000 0.432 12 N N -0.077 118.610 118.700 -0.021 0.000 2.244 12 N HA -0.170 4.570 4.740 -0.001 0.000 0.183 12 N C 1.736 177.221 175.510 -0.042 0.000 1.016 12 N CA 1.034 54.065 53.050 -0.030 0.000 0.866 12 N CB 0.048 38.525 38.487 -0.017 0.000 0.980 12 N HN 0.406 nan 8.380 nan 0.000 0.430 13 E N 0.350 120.531 120.200 -0.032 0.000 2.047 13 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 13 E C 1.786 178.361 176.600 -0.041 0.000 0.987 13 E CA 0.898 57.279 56.400 -0.032 0.000 0.799 13 E CB 0.035 29.723 29.700 -0.020 0.000 0.752 13 E HN 0.145 nan 8.360 nan 0.000 0.449 14 Q N 0.734 120.510 119.800 -0.040 0.000 2.124 14 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 14 Q C 2.005 177.965 176.000 -0.066 0.000 0.977 14 Q CA 0.989 56.765 55.803 -0.046 0.000 0.850 14 Q CB -0.270 28.442 28.738 -0.044 0.000 0.901 14 Q HN 0.253 nan 8.270 nan 0.000 0.429 15 L N -0.155 121.020 121.223 -0.079 0.000 2.046 15 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 15 L C 1.936 178.709 176.870 -0.161 0.000 1.077 15 L CA 2.396 57.160 54.840 -0.127 0.000 0.747 15 L CB -1.129 40.842 42.059 -0.146 0.000 0.896 15 L HN 0.210 nan 8.230 nan 0.000 0.432 16 T N -1.353 113.123 114.554 -0.130 0.000 2.759 16 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 16 T C 2.089 176.723 174.700 -0.109 0.000 1.042 16 T CA 1.576 63.602 62.100 -0.123 0.000 1.140 16 T CB -0.391 68.428 68.868 -0.082 0.000 0.864 16 T HN 0.491 nan 8.240 nan 0.000 0.455 17 S N 0.387 116.035 115.700 -0.087 0.000 2.368 17 S HA -0.129 4.341 4.470 -0.001 0.000 0.224 17 S C 2.070 176.608 174.600 -0.104 0.000 1.029 17 S CA 0.926 59.081 58.200 -0.076 0.000 0.988 17 S CB -0.238 62.935 63.200 -0.045 0.000 0.838 17 S HN 0.374 nan 8.310 nan 0.000 0.462 18 E N 1.426 121.564 120.200 -0.103 0.000 2.051 18 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 18 E C 2.189 178.693 176.600 -0.161 0.000 0.991 18 E CA 1.062 57.398 56.400 -0.107 0.000 0.799 18 E CB -0.671 28.985 29.700 -0.074 0.000 0.748 18 E HN 0.530 nan 8.360 nan 0.000 0.449 19 L N 0.867 121.983 121.223 -0.179 0.000 2.083 19 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 19 L C 2.520 179.285 176.870 -0.174 0.000 1.083 19 L CA 1.395 56.123 54.840 -0.188 0.000 0.752 19 L CB -0.784 41.146 42.059 -0.214 0.000 0.899 19 L HN 0.134 nan 8.230 nan 0.000 0.433 20 T N -0.024 114.431 114.554 -0.164 0.000 2.737 20 T HA -0.135 4.214 4.350 -0.001 0.000 0.265 20 T C 2.060 176.611 174.700 -0.248 0.000 1.038 20 T CA 1.316 63.320 62.100 -0.161 0.000 1.144 20 T CB -0.224 68.573 68.868 -0.120 0.000 0.866 20 T HN 0.442 nan 8.240 nan 0.000 0.434 21 A N 1.095 123.714 122.820 -0.334 0.000 1.933 21 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 21 A C 2.290 179.438 177.584 -0.728 0.000 1.175 21 A CA 1.143 52.762 52.037 -0.697 0.000 0.628 21 A CB -0.798 17.827 19.000 -0.625 0.000 0.814 21 A HN 0.523 nan 8.150 nan 0.000 0.444 22 I N -0.114 120.233 120.570 -0.372 0.000 2.179 22 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 22 I C 2.210 178.236 176.117 -0.152 0.000 1.088 22 I CA 1.501 62.661 61.300 -0.232 0.000 1.357 22 I CB -0.515 37.365 38.000 -0.199 0.000 1.051 22 I HN 0.287 nan 8.210 nan 0.000 0.409 23 N N 0.515 119.119 118.700 -0.159 0.000 2.084 23 N HA -0.228 4.511 4.740 -0.001 0.000 0.190 23 N C 1.766 177.234 175.510 -0.070 0.000 1.030 23 N CA 1.144 54.140 53.050 -0.091 0.000 0.849 23 N CB -0.377 38.051 38.487 -0.098 0.000 1.012 23 N HN 0.390 nan 8.380 nan 0.000 0.423 24 Q N -0.698 119.005 119.800 -0.161 0.000 2.020 24 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 24 Q C 1.363 177.308 176.000 -0.092 0.000 0.982 24 Q CA 1.309 56.984 55.803 -0.213 0.000 0.838 24 Q CB -0.110 28.506 28.738 -0.204 0.000 0.899 24 Q HN 0.365 nan 8.270 nan 0.000 0.423 25 Y N -0.523 119.741 120.300 -0.060 0.000 2.181 25 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 25 Y C 2.035 177.960 175.900 0.042 0.000 1.146 25 Y CA 0.697 58.822 58.100 0.042 0.000 1.164 25 Y CB -1.104 37.398 38.460 0.071 0.000 0.982 25 Y HN 0.236 nan 8.280 nan 0.000 0.515 26 F N -0.070 119.915 119.950 0.057 0.000 2.134 26 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 26 F C 2.265 178.056 175.800 -0.014 0.000 1.097 26 F CA 1.015 59.007 58.000 -0.013 0.000 1.264 26 F CB -0.472 38.465 39.000 -0.106 0.000 1.001 26 F HN 0.028 nan 8.300 nan 0.000 0.479 27 L N 0.102 121.378 121.223 0.088 0.000 2.046 27 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 27 L C 2.321 179.163 176.870 -0.046 0.000 1.077 27 L CA 2.086 56.921 54.840 -0.008 0.000 0.747 27 L CB -1.245 40.806 42.059 -0.012 0.000 0.896 27 L HN 0.241 nan 8.230 nan 0.000 0.432 28 H N -1.342 117.706 119.070 -0.036 0.000 2.387 28 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 28 H C 2.399 177.634 175.328 -0.156 0.000 1.099 28 H CA 1.276 57.277 56.048 -0.078 0.000 1.315 28 H CB 0.058 29.835 29.762 0.026 0.000 1.380 28 H HN 0.589 nan 8.280 nan 0.000 0.513 29 S N 0.576 116.252 115.700 -0.040 0.000 2.387 29 S HA -0.062 4.407 4.470 -0.001 0.000 0.226 29 S C 1.148 175.594 174.600 -0.256 0.000 1.026 29 S CA 0.273 58.391 58.200 -0.136 0.000 0.972 29 S CB 0.177 63.275 63.200 -0.169 0.000 0.814 29 S HN 0.068 nan 8.310 nan 0.000 0.477 33 D N 1.371 121.706 120.400 -0.107 0.000 2.123 33 D HA -0.135 4.505 4.640 -0.001 0.000 0.196 33 D C 1.476 177.688 176.300 -0.146 0.000 0.992 33 D CA 1.653 55.577 54.000 -0.126 0.000 0.833 33 D CB -0.035 40.634 40.800 -0.219 0.000 0.954 33 D HN 0.133 nan 8.370 nan 0.000 0.455 34 N N -0.567 118.007 118.700 -0.209 0.000 2.244 34 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 34 N C 1.381 176.896 175.510 0.008 0.000 1.016 34 N CA 0.905 53.878 53.050 -0.129 0.000 0.866 34 N CB -0.256 38.127 38.487 -0.174 0.000 0.980 34 N HN 0.230 nan 8.380 nan 0.000 0.430 35 W N -0.263 120.998 121.300 -0.063 0.000 2.800 35 W HA 0.337 4.997 4.660 0.000 0.000 0.249 35 W C 1.526 177.790 176.519 -0.425 0.000 1.294 35 W CA 1.069 58.307 57.345 -0.178 0.000 1.402 35 W CB -0.844 28.559 29.460 -0.095 0.000 1.126 35 W HN 0.328 nan 8.180 nan 0.000 0.652 36 G N -1.265 107.454 108.800 -0.134 0.000 2.218 36 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 36 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 36 G C 0.096 174.866 174.900 -0.216 0.000 0.994 36 G CA -0.418 44.546 45.100 -0.226 0.000 0.637 36 G HN 0.037 nan 8.290 nan 0.000 0.505 37 F N 3.405 123.425 119.950 0.116 0.000 2.666 37 F HA 0.321 4.847 4.527 -0.001 0.000 0.362 37 F C 2.176 178.001 175.800 0.040 0.000 1.190 37 F CA 0.610 58.661 58.000 0.086 0.000 1.328 37 F CB -0.313 38.769 39.000 0.136 0.000 1.682 37 F HN 0.178 nan 8.300 nan 0.000 0.623 38 T N -3.498 111.131 114.554 0.126 0.000 2.904 38 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 38 T C 1.731 176.470 174.700 0.065 0.000 1.059 38 T CA 0.961 63.092 62.100 0.051 0.000 1.137 38 T CB 0.061 68.930 68.868 0.002 0.000 0.879 38 T HN 0.188 nan 8.240 nan 0.000 0.467 39 E N 1.212 121.466 120.200 0.091 0.000 2.072 39 E HA 0.040 4.390 4.350 -0.001 0.000 0.190 39 E C 2.164 178.827 176.600 0.106 0.000 0.982 39 E CA 0.655 57.102 56.400 0.078 0.000 0.803 39 E CB -0.630 29.107 29.700 0.061 0.000 0.755 39 E HN 0.457 nan 8.360 nan 0.000 0.453 40 L N 0.992 122.295 121.223 0.134 0.000 2.056 40 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 40 L C 2.177 179.154 176.870 0.178 0.000 1.078 40 L CA 2.009 56.947 54.840 0.164 0.000 0.749 40 L CB -0.729 41.431 42.059 0.167 0.000 0.901 40 L HN 0.041 nan 8.230 nan 0.000 0.433 41 A N -0.122 122.777 122.820 0.132 0.000 1.917 41 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 41 A C 2.472 180.089 177.584 0.055 0.000 1.182 41 A CA 1.997 54.076 52.037 0.069 0.000 0.633 41 A CB -1.266 17.737 19.000 0.005 0.000 0.819 41 A HN 0.618 nan 8.150 nan 0.000 0.448 42 A N -1.631 121.224 122.820 0.059 0.000 1.972 42 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 42 A C 2.127 179.746 177.584 0.059 0.000 1.169 42 A CA 1.741 53.801 52.037 0.038 0.000 0.635 42 A CB -0.834 18.181 19.000 0.026 0.000 0.810 42 A HN 0.749 nan 8.150 nan 0.000 0.446 43 H N 0.114 119.195 119.070 0.018 0.000 2.307 43 H HA -0.083 4.473 4.556 -0.001 0.000 0.303 43 H C 2.041 177.363 175.328 -0.010 0.000 1.073 43 H CA 2.057 58.102 56.048 -0.006 0.000 1.338 43 H CB -0.213 29.560 29.762 0.017 0.000 1.389 43 H HN 0.449 nan 8.280 nan 0.000 0.503 44 T N 1.071 115.758 114.554 0.222 0.000 2.759 44 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 44 T C 2.105 176.855 174.700 0.083 0.000 1.042 44 T CA 1.373 63.565 62.100 0.155 0.000 1.140 44 T CB -0.132 68.834 68.868 0.163 0.000 0.864 44 T HN 0.342 nan 8.240 nan 0.000 0.455 45 R N 1.095 121.638 120.500 0.071 0.000 2.096 45 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 45 R C 2.569 179.031 176.300 0.271 0.000 1.127 45 R CA 1.427 57.610 56.100 0.139 0.000 0.968 45 R CB -0.431 29.931 30.300 0.104 0.000 0.861 45 R HN 0.399 nan 8.270 nan 0.000 0.440 46 A N 1.033 123.912 122.820 0.098 0.000 1.930 46 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 46 A C 1.862 179.449 177.584 0.005 0.000 1.175 46 A CA 1.221 53.282 52.037 0.040 0.000 0.627 46 A CB -0.294 18.615 19.000 -0.151 0.000 0.815 46 A HN 0.344 nan 8.150 nan 0.000 0.443 47 E N 0.174 120.316 120.200 -0.095 0.000 2.118 47 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 47 E C 2.325 178.949 176.600 0.039 0.000 0.992 47 E CA 1.416 57.723 56.400 -0.156 0.000 0.804 47 E CB -0.663 28.845 29.700 -0.321 0.000 0.741 47 E HN 0.634 nan 8.360 nan 0.000 0.458 48 S N -0.034 115.758 115.700 0.153 0.000 2.368 48 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 48 S C 1.885 176.469 174.600 -0.026 0.000 1.030 48 S CA 0.806 59.097 58.200 0.151 0.000 0.999 48 S CB -0.326 62.983 63.200 0.181 0.000 0.844 48 S HN 0.167 nan 8.310 nan 0.000 0.459 49 F N 1.458 121.429 119.950 0.036 0.000 2.407 49 F HA 0.122 4.649 4.527 -0.001 0.000 0.299 49 F C 2.252 178.006 175.800 -0.078 0.000 1.097 49 F CA 0.886 58.878 58.000 -0.013 0.000 1.422 49 F CB -0.361 38.632 39.000 -0.013 0.000 1.067 49 F HN 0.232 nan 8.300 nan 0.000 0.539 50 D N -0.235 120.186 120.400 0.035 0.000 2.117 50 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 50 D C 1.328 177.465 176.300 -0.272 0.000 0.982 50 D CA 0.836 54.750 54.000 -0.143 0.000 0.828 50 D CB -0.009 40.679 40.800 -0.187 0.000 0.967 50 D HN 0.045 nan 8.370 nan 0.000 0.464 54 H N 0.276 119.350 119.070 0.007 0.000 2.353 54 H HA 0.051 4.606 4.556 -0.001 0.000 0.300 54 H C 1.976 177.297 175.328 -0.011 0.000 1.090 54 H CA 1.418 57.465 56.048 -0.002 0.000 1.327 54 H CB 0.214 29.971 29.762 -0.008 0.000 1.383 54 H HN 0.409 nan 8.280 nan 0.000 0.508 55 A N 0.920 123.804 122.820 0.106 0.000 1.940 55 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 55 A C 2.159 179.782 177.584 0.065 0.000 1.176 55 A CA 1.967 54.022 52.037 0.029 0.000 0.631 55 A CB -0.396 18.588 19.000 -0.026 0.000 0.814 55 A HN 0.553 nan 8.150 nan 0.000 0.446 56 E N -0.477 119.772 120.200 0.081 0.000 2.107 56 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 56 E C 1.901 178.546 176.600 0.075 0.000 0.982 56 E CA 1.033 57.486 56.400 0.088 0.000 0.809 56 E CB -0.081 29.660 29.700 0.069 0.000 0.756 56 E HN 0.729 nan 8.360 nan 0.000 0.459 57 E N 0.415 120.661 120.200 0.076 0.000 2.051 57 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 57 E C 2.099 178.727 176.600 0.047 0.000 0.991 57 E CA 1.457 57.895 56.400 0.063 0.000 0.799 57 E CB -0.059 29.688 29.700 0.079 0.000 0.748 57 E HN 0.332 nan 8.360 nan 0.000 0.449 58 I N 0.754 121.349 120.570 0.042 0.000 2.179 58 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 58 I C 2.365 178.505 176.117 0.039 0.000 1.088 58 I CA 1.226 62.539 61.300 0.022 0.000 1.357 58 I CB -0.470 37.529 38.000 -0.002 0.000 1.051 58 I HN 0.132 nan 8.210 nan 0.000 0.409 59 T N 0.179 114.774 114.554 0.069 0.000 2.665 59 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 59 T C 1.541 176.285 174.700 0.073 0.000 1.035 59 T CA 1.820 63.987 62.100 0.112 0.000 1.151 59 T CB -0.387 68.600 68.868 0.198 0.000 0.862 59 T HN 0.317 nan 8.240 nan 0.000 0.438 60 D N 0.396 120.829 120.400 0.056 0.000 2.104 60 D HA -0.080 4.560 4.640 -0.001 0.000 0.194 60 D C 2.368 178.685 176.300 0.029 0.000 0.994 60 D CA 1.033 55.056 54.000 0.037 0.000 0.830 60 D CB -0.296 40.524 40.800 0.033 0.000 0.959 60 D HN 0.122 nan 8.370 nan 0.000 0.452 61 R N 0.829 121.345 120.500 0.027 0.000 2.073 61 R HA -0.026 4.313 4.340 -0.001 0.000 0.234 61 R C 2.352 178.663 176.300 0.019 0.000 1.134 61 R CA 0.942 57.053 56.100 0.019 0.000 0.952 61 R CB -0.833 29.475 30.300 0.014 0.000 0.850 61 R HN 0.208 nan 8.270 nan 0.000 0.433 62 I N 0.166 120.750 120.570 0.024 0.000 2.208 62 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 62 I C 2.055 178.187 176.117 0.024 0.000 1.097 62 I CA 1.359 62.674 61.300 0.025 0.000 1.363 62 I CB -0.271 37.749 38.000 0.035 0.000 1.051 62 I HN 0.192 nan 8.210 nan 0.000 0.413 63 L N -0.038 121.201 121.223 0.027 0.000 2.141 63 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 63 L C 2.490 179.368 176.870 0.013 0.000 1.094 63 L CA 0.938 55.790 54.840 0.020 0.000 0.763 63 L CB -0.301 41.769 42.059 0.018 0.000 0.908 63 L HN 0.302 nan 8.230 nan 0.000 0.437 64 L N -0.407 120.824 121.223 0.013 0.000 2.201 64 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 64 L C 1.847 178.722 176.870 0.008 0.000 1.105 64 L CA 0.955 55.800 54.840 0.010 0.000 0.775 64 L CB 0.115 42.180 42.059 0.010 0.000 0.913 64 L HN 0.245 nan 8.230 nan 0.000 0.440 65 L N -0.695 120.534 121.223 0.009 0.000 2.629 65 L HA 0.081 4.421 4.340 -0.001 0.000 0.230 65 L C 0.140 177.015 176.870 0.007 0.000 1.151 65 L CA -0.106 54.739 54.840 0.008 0.000 0.924 65 L CB -0.200 41.864 42.059 0.007 0.000 1.137 65 L HN 0.199 nan 8.230 nan 0.000 0.457 66 D N -0.240 120.165 120.400 0.008 0.000 3.041 66 D HA -0.132 4.507 4.640 -0.001 0.000 0.220 66 D C 0.679 176.984 176.300 0.009 0.000 1.157 66 D CA 1.148 55.152 54.000 0.007 0.000 0.876 66 D CB -0.944 39.859 40.800 0.005 0.000 1.107 66 D HN 0.474 nan 8.370 nan 0.000 0.422 67 G N -0.409 108.399 108.800 0.012 0.000 2.522 67 G HA2 0.609 4.568 3.960 -0.001 0.000 0.304 67 G HA3 0.609 4.568 3.960 -0.001 0.000 0.304 67 G C -0.488 174.424 174.900 0.020 0.000 1.210 67 G CA -0.687 44.422 45.100 0.015 0.000 0.960 67 G HN 0.215 nan 8.290 nan 0.000 0.497 68 L N 1.216 122.454 121.223 0.024 0.000 2.298 68 L HA 0.394 4.733 4.340 -0.001 0.000 0.284 68 L C -2.157 174.747 176.870 0.056 0.000 1.013 68 L CA -1.926 52.934 54.840 0.034 0.000 0.824 68 L CB 2.353 44.427 42.059 0.026 0.000 1.221 68 L HN 0.261 nan 8.230 nan 0.000 0.418 69 P HA 0.054 nan 4.420 nan 0.000 0.267 69 P C -1.026 176.384 177.300 0.184 0.000 1.205 69 P CA -0.172 63.019 63.100 0.151 0.000 0.765 69 P CB 0.418 32.283 31.700 0.275 0.000 0.828 70 N N 2.541 121.296 118.700 0.091 0.000 2.439 70 N HA 0.061 4.800 4.740 -0.001 0.000 0.243 70 N C -0.675 174.845 175.510 0.016 0.000 1.088 70 N CA 0.001 53.087 53.050 0.061 0.000 0.940 70 N CB -0.111 38.375 38.487 -0.002 0.000 1.180 70 N HN 0.322 nan 8.380 nan 0.000 0.505 71 Y N 1.510 121.797 120.300 -0.021 0.000 2.607 71 Y HA 0.146 4.696 4.550 -0.001 0.000 0.266 71 Y C 1.514 177.398 175.900 -0.028 0.000 1.178 71 Y CA -0.167 57.917 58.100 -0.027 0.000 1.226 71 Y CB 0.679 39.122 38.460 -0.028 0.000 1.144 71 Y HN 0.539 nan 8.280 nan 0.000 0.528 72 Q N 0.609 120.452 119.800 0.072 0.000 2.423 72 Q HA 0.151 4.490 4.340 -0.001 0.000 0.231 72 Q C 0.559 176.561 176.000 0.004 0.000 0.894 72 Q CA 0.306 56.132 55.803 0.039 0.000 0.938 72 Q CB 0.567 29.326 28.738 0.035 0.000 1.079 72 Q HN 0.210 nan 8.270 nan 0.000 0.552 73 R N 0.789 121.279 120.500 -0.016 0.000 2.312 73 R HA 0.504 4.843 4.340 -0.001 0.000 0.311 73 R C -1.096 175.173 176.300 -0.051 0.000 1.004 73 R CA -0.260 55.823 56.100 -0.029 0.000 0.902 73 R CB 0.583 30.866 30.300 -0.029 0.000 1.073 73 R HN 0.327 nan 8.270 nan 0.000 0.457 74 I N 2.917 123.460 120.570 -0.044 0.000 2.689 74 I HA 0.471 4.641 4.170 -0.001 0.000 0.299 74 I C 0.142 176.232 176.117 -0.045 0.000 1.059 74 I CA -0.773 60.493 61.300 -0.057 0.000 1.055 74 I CB 2.144 40.112 38.000 -0.054 0.000 1.243 74 I HN 0.837 nan 8.210 nan 0.000 0.425 75 G N 3.050 111.819 108.800 -0.052 0.000 2.588 75 G HA2 0.283 4.243 3.960 -0.001 0.000 0.281 75 G HA3 0.283 4.243 3.960 -0.001 0.000 0.281 75 G C -0.721 174.162 174.900 -0.029 0.000 1.236 75 G CA -0.364 44.715 45.100 -0.037 0.000 0.969 75 G HN 0.567 nan 8.290 nan 0.000 0.504 76 S N -0.072 115.619 115.700 -0.014 0.000 2.474 76 S HA 0.254 4.724 4.470 -0.001 0.000 0.276 76 S C 0.410 175.007 174.600 -0.005 0.000 1.227 76 S CA -0.345 57.852 58.200 -0.005 0.000 1.050 76 S CB 0.361 63.566 63.200 0.007 0.000 0.939 76 S HN 0.333 nan 8.310 nan 0.000 0.490 77 L N 4.862 126.079 121.223 -0.011 0.000 2.380 77 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 77 L C 0.774 177.657 176.870 0.022 0.000 1.138 77 L CA -0.147 54.685 54.840 -0.014 0.000 0.832 77 L CB 0.168 42.206 42.059 -0.034 0.000 1.124 77 L HN 0.539 nan 8.230 nan 0.000 0.454 78 R N 4.120 124.649 120.500 0.049 0.000 2.288 78 R HA 0.596 4.935 4.340 -0.001 0.000 0.326 78 R C -1.111 175.286 176.300 0.161 0.000 0.959 78 R CA -0.607 55.550 56.100 0.096 0.000 0.834 78 R CB 0.822 31.186 30.300 0.108 0.000 1.157 78 R HN 0.461 nan 8.270 nan 0.000 0.470 79 I N 2.440 123.113 120.570 0.171 0.000 2.312 79 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 79 I C 0.824 177.119 176.117 0.296 0.000 1.008 79 I CA -0.417 61.067 61.300 0.307 0.000 1.226 79 I CB 1.855 39.956 38.000 0.168 0.000 1.371 79 I HN 0.748 nan 8.210 nan 0.000 0.468 80 G N 4.446 113.443 108.800 0.328 0.000 2.467 80 G HA2 0.227 4.186 3.960 -0.001 0.000 0.257 80 G HA3 0.227 4.186 3.960 -0.001 0.000 0.257 80 G C 0.343 175.355 174.900 0.187 0.000 1.227 80 G CA -0.310 44.860 45.100 0.116 0.000 0.835 80 G HN 0.596 nan 8.290 nan 0.000 0.556 81 Q N -0.507 119.399 119.800 0.177 0.000 2.247 81 Q HA 0.107 4.447 4.340 -0.001 0.000 0.211 81 Q C 1.004 177.085 176.000 0.134 0.000 0.861 81 Q CA 0.377 56.340 55.803 0.266 0.000 0.949 81 Q CB 0.731 29.562 28.738 0.155 0.000 1.115 81 Q HN 0.745 nan 8.270 nan 0.000 0.507 82 T N -4.207 110.367 114.554 0.033 0.000 2.865 82 T HA 0.502 4.851 4.350 -0.001 0.000 0.294 82 T C 1.116 175.748 174.700 -0.113 0.000 1.119 82 T CA -0.764 61.234 62.100 -0.169 0.000 1.007 82 T CB 0.928 69.693 68.868 -0.171 0.000 1.225 82 T HN -0.089 nan 8.240 nan 0.000 0.515 83 L N 0.265 121.363 121.223 -0.208 0.000 2.013 83 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 83 L C 3.133 179.708 176.870 -0.492 0.000 1.073 83 L CA 1.772 56.383 54.840 -0.380 0.000 0.753 83 L CB -0.519 41.288 42.059 -0.419 0.000 0.890 83 L HN 0.790 nan 8.230 nan 0.000 0.432 84 R N 0.388 120.735 120.500 -0.255 0.000 2.091 84 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 84 R C 2.120 178.365 176.300 -0.092 0.000 1.136 84 R CA 1.727 57.754 56.100 -0.121 0.000 0.959 84 R CB -0.098 30.155 30.300 -0.079 0.000 0.856 84 R HN 0.428 nan 8.270 nan 0.000 0.437 85 E N 0.019 120.159 120.200 -0.100 0.000 2.110 85 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 85 E C 2.192 178.742 176.600 -0.083 0.000 0.988 85 E CA 1.315 57.685 56.400 -0.049 0.000 0.804 85 E CB 0.011 29.700 29.700 -0.018 0.000 0.745 85 E HN 0.509 nan 8.360 nan 0.000 0.458 86 Q N -0.279 119.372 119.800 -0.249 0.000 2.046 86 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 86 Q C 2.004 177.901 176.000 -0.172 0.000 0.975 86 Q CA 1.182 56.707 55.803 -0.463 0.000 0.836 86 Q CB -0.118 28.164 28.738 -0.759 0.000 0.896 86 Q HN 0.239 nan 8.270 nan 0.000 0.428 87 F N 1.295 121.183 119.950 -0.102 0.000 2.134 87 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 87 F C 2.083 177.849 175.800 -0.057 0.000 1.097 87 F CA 1.184 59.129 58.000 -0.091 0.000 1.264 87 F CB -0.567 38.341 39.000 -0.153 0.000 1.001 87 F HN 0.115 nan 8.300 nan 0.000 0.479 88 E N -0.215 120.072 120.200 0.145 0.000 2.106 88 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 88 E C 2.393 179.067 176.600 0.124 0.000 0.984 88 E CA 0.954 57.418 56.400 0.106 0.000 0.806 88 E CB -0.281 29.464 29.700 0.075 0.000 0.750 88 E HN 0.321 nan 8.360 nan 0.000 0.458 89 A N 1.482 124.387 122.820 0.141 0.000 1.898 89 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 89 A C 1.655 179.390 177.584 0.251 0.000 1.181 89 A CA 1.652 53.809 52.037 0.200 0.000 0.620 89 A CB -0.267 18.895 19.000 0.270 0.000 0.819 89 A HN 0.086 nan 8.150 nan 0.000 0.442 90 D N -0.498 120.078 120.400 0.293 0.000 2.149 90 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 90 D C 1.788 178.207 176.300 0.199 0.000 0.972 90 D CA 0.842 55.060 54.000 0.364 0.000 0.835 90 D CB -0.371 40.606 40.800 0.295 0.000 0.966 90 D HN 0.295 nan 8.370 nan 0.000 0.476 91 L N 0.988 122.245 121.223 0.057 0.000 2.083 91 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 91 L C 2.102 178.889 176.870 -0.138 0.000 1.083 91 L CA 1.386 56.138 54.840 -0.146 0.000 0.752 91 L CB -0.696 41.282 42.059 -0.134 0.000 0.899 91 L HN -0.039 nan 8.230 nan 0.000 0.433 92 A N -0.498 122.370 122.820 0.082 0.000 1.933 92 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 92 A C 2.263 179.931 177.584 0.141 0.000 1.175 92 A CA 1.920 54.058 52.037 0.168 0.000 0.628 92 A CB -0.744 18.352 19.000 0.160 0.000 0.814 92 A HN 0.476 nan 8.150 nan 0.000 0.444 93 I N -0.313 120.335 120.570 0.129 0.000 2.226 93 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 93 I C 2.422 178.601 176.117 0.103 0.000 1.100 93 I CA 1.251 62.620 61.300 0.114 0.000 1.374 93 I CB -0.453 37.622 38.000 0.125 0.000 1.057 93 I HN 0.323 nan 8.210 nan 0.000 0.413 94 E N 0.497 120.742 120.200 0.075 0.000 2.077 94 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 94 E C 2.156 178.772 176.600 0.025 0.000 0.989 94 E CA 1.562 57.980 56.400 0.029 0.000 0.800 94 E CB -0.482 29.177 29.700 -0.069 0.000 0.746 94 E HN 0.509 nan 8.360 nan 0.000 0.452 95 Y N 1.778 122.126 120.300 0.080 0.000 2.181 95 Y HA -0.153 4.396 4.550 -0.001 0.000 0.288 95 Y C 2.147 178.073 175.900 0.044 0.000 1.146 95 Y CA 0.982 59.113 58.100 0.053 0.000 1.164 95 Y CB -0.547 37.938 38.460 0.042 0.000 0.982 95 Y HN 0.014 nan 8.280 nan 0.000 0.515 96 D N -0.582 119.938 120.400 0.200 0.000 2.149 96 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 96 D C 2.390 178.742 176.300 0.086 0.000 0.990 96 D CA 1.140 55.211 54.000 0.118 0.000 0.839 96 D CB -0.374 40.479 40.800 0.088 0.000 0.948 96 D HN 0.155 nan 8.370 nan 0.000 0.460 97 V N 0.908 120.872 119.914 0.083 0.000 2.343 97 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 97 V C 2.604 178.733 176.094 0.058 0.000 1.051 97 V CA 1.054 63.387 62.300 0.056 0.000 1.036 97 V CB -0.334 31.522 31.823 0.055 0.000 0.654 97 V HN 0.235 nan 8.190 nan 0.000 0.451 98 L N 0.074 121.350 121.223 0.089 0.000 2.056 98 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 98 L C 2.453 179.363 176.870 0.067 0.000 1.078 98 L CA 1.468 56.359 54.840 0.085 0.000 0.749 98 L CB -0.807 41.329 42.059 0.129 0.000 0.901 98 L HN 0.395 nan 8.230 nan 0.000 0.433 99 N N 0.180 118.925 118.700 0.075 0.000 2.205 99 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 99 N C 1.864 177.394 175.510 0.032 0.000 1.015 99 N CA 1.216 54.295 53.050 0.049 0.000 0.862 99 N CB -0.296 38.221 38.487 0.050 0.000 0.986 99 N HN 0.380 nan 8.380 nan 0.000 0.429 100 R N 0.416 120.935 120.500 0.031 0.000 2.128 100 R HA 0.177 4.516 4.340 -0.001 0.000 0.211 100 R C 1.874 178.181 176.300 0.011 0.000 1.067 100 R CA 0.273 56.383 56.100 0.018 0.000 1.010 100 R CB 0.026 30.334 30.300 0.013 0.000 0.922 100 R HN 0.111 nan 8.270 nan 0.000 0.457 101 L N 0.501 121.732 121.223 0.013 0.000 2.209 101 L HA 0.035 4.375 4.340 -0.001 0.000 0.207 101 L C 2.228 179.102 176.870 0.006 0.000 1.094 101 L CA 0.823 55.665 54.840 0.004 0.000 0.790 101 L CB -0.217 41.841 42.059 -0.003 0.000 0.932 101 L HN 0.141 nan 8.230 nan 0.000 0.447 102 K N 0.492 120.901 120.400 0.014 0.000 1.991 102 K HA -0.169 4.150 4.320 -0.001 0.000 0.212 102 K C -0.299 176.307 176.600 0.009 0.000 1.049 102 K CA 1.649 57.944 56.287 0.014 0.000 0.932 102 K CB -1.151 31.360 32.500 0.019 0.000 0.717 102 K HN 0.260 nan 8.250 nan 0.000 0.441 103 P HA -0.095 nan 4.420 nan 0.000 0.219 103 P C 1.310 178.612 177.300 0.003 0.000 1.150 103 P CA 1.422 64.525 63.100 0.006 0.000 0.814 103 P CB -0.216 31.487 31.700 0.006 0.000 0.787 104 G N 0.228 109.029 108.800 0.002 0.000 2.440 104 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 104 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 104 G C 1.549 176.448 174.900 -0.002 0.000 1.154 104 G CA 0.658 45.757 45.100 -0.001 0.000 0.767 104 G HN 0.240 nan 8.290 nan 0.000 0.552 105 I N 0.415 120.984 120.570 -0.002 0.000 2.226 105 I HA -0.095 4.075 4.170 -0.001 0.000 0.245 105 I C 1.686 177.803 176.117 -0.000 0.000 1.100 105 I CA 0.029 61.328 61.300 -0.002 0.000 1.374 105 I CB -0.398 37.602 38.000 -0.001 0.000 1.057 105 I HN -0.038 nan 8.210 nan 0.000 0.413 109 R N 1.489 121.989 120.500 0.000 0.000 2.148 109 R HA -0.036 4.304 4.340 -0.001 0.000 0.223 109 R C 1.596 177.897 176.300 0.001 0.000 1.088 109 R CA 1.124 57.224 56.100 0.001 0.000 0.985 109 R CB -0.128 30.173 30.300 0.001 0.000 0.880 109 R HN 0.643 nan 8.270 nan 0.000 0.451 110 E N 0.489 120.690 120.200 0.001 0.000 2.204 110 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 110 E C 1.142 177.742 176.600 0.001 0.000 0.989 110 E CA 0.738 57.139 56.400 0.001 0.000 0.824 110 E CB 0.278 29.979 29.700 0.001 0.000 0.756 110 E HN 0.107 nan 8.360 nan 0.000 0.477 111 K N 0.221 120.622 120.400 0.001 0.000 2.417 111 K HA 0.044 4.363 4.320 -0.001 0.000 0.196 111 K C 0.050 176.650 176.600 0.001 0.000 1.023 111 K CA 0.169 56.456 56.287 0.001 0.000 1.122 111 K CB 0.910 33.411 32.500 0.001 0.000 0.850 111 K HN 0.016 nan 8.250 nan 0.000 0.521 112 Q N 0.036 119.836 119.800 0.001 0.000 2.466 112 Q HA -0.170 4.170 4.340 -0.001 0.000 0.248 112 Q C -0.589 175.412 176.000 0.001 0.000 0.791 112 Q CA 0.933 56.736 55.803 0.001 0.000 1.225 112 Q CB -2.000 26.739 28.738 0.002 0.000 1.418 112 Q HN 0.295 nan 8.270 nan 0.000 0.662 113 D N 0.834 121.234 120.400 0.001 0.000 2.505 113 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 113 D C 1.235 177.536 176.300 0.001 0.000 1.136 113 D CA 0.624 54.625 54.000 0.001 0.000 0.954 113 D CB 0.515 41.316 40.800 0.001 0.000 1.002 113 D HN 0.230 nan 8.370 nan 0.000 0.512 114 T N -1.278 113.277 114.554 0.001 0.000 2.942 114 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 114 T C 1.722 176.423 174.700 0.001 0.000 1.062 114 T CA 1.024 63.125 62.100 0.002 0.000 1.139 114 T CB -0.192 68.678 68.868 0.002 0.000 0.883 114 T HN 0.147 nan 8.240 nan 0.000 0.468 115 T N 2.254 116.809 114.554 0.002 0.000 2.746 115 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 115 T C 2.380 177.081 174.700 0.001 0.000 1.039 115 T CA 1.570 63.672 62.100 0.003 0.000 1.142 115 T CB -0.596 68.275 68.868 0.004 0.000 0.866 115 T HN 0.448 nan 8.240 nan 0.000 0.444 116 S N 1.294 116.994 115.700 -0.000 0.000 2.382 116 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 116 S C 2.550 177.146 174.600 -0.007 0.000 1.027 116 S CA 0.868 59.066 58.200 -0.003 0.000 0.991 116 S CB -0.475 62.723 63.200 -0.003 0.000 0.823 116 S HN 0.590 nan 8.310 nan 0.000 0.469 117 A N 1.152 123.969 122.820 -0.004 0.000 1.873 117 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 117 A C 2.329 179.909 177.584 -0.006 0.000 1.186 117 A CA 1.398 53.431 52.037 -0.005 0.000 0.616 117 A CB -0.886 18.113 19.000 -0.002 0.000 0.823 117 A HN 0.336 nan 8.150 nan 0.000 0.442 118 V N 0.004 119.917 119.914 -0.003 0.000 2.343 118 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 118 V C 2.517 178.607 176.094 -0.006 0.000 1.051 118 V CA 1.926 64.225 62.300 -0.002 0.000 1.036 118 V CB -0.890 30.934 31.823 0.003 0.000 0.654 118 V HN 0.625 nan 8.190 nan 0.000 0.451 119 L N -0.093 121.125 121.223 -0.008 0.000 2.013 119 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 119 L C 2.174 179.020 176.870 -0.040 0.000 1.073 119 L CA 2.079 56.909 54.840 -0.016 0.000 0.753 119 L CB -0.511 41.540 42.059 -0.012 0.000 0.890 119 L HN 0.225 nan 8.230 nan 0.000 0.432 120 L N -1.036 120.164 121.223 -0.038 0.000 2.156 120 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 120 L C 2.499 179.344 176.870 -0.042 0.000 1.095 120 L CA 1.058 55.867 54.840 -0.051 0.000 0.770 120 L CB -0.646 41.392 42.059 -0.035 0.000 0.914 120 L HN 0.348 nan 8.230 nan 0.000 0.439 121 E N 0.847 121.033 120.200 -0.022 0.000 2.058 121 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 121 E C 2.557 179.150 176.600 -0.011 0.000 0.997 121 E CA 1.877 58.271 56.400 -0.011 0.000 0.801 121 E CB -0.118 29.580 29.700 -0.002 0.000 0.746 121 E HN 0.494 nan 8.360 nan 0.000 0.450 122 K N 1.103 121.494 120.400 -0.014 0.000 2.097 122 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 122 K C 1.804 178.389 176.600 -0.025 0.000 1.049 122 K CA 1.502 57.788 56.287 -0.002 0.000 0.933 122 K CB -0.917 31.590 32.500 0.011 0.000 0.717 122 K HN 0.116 nan 8.250 nan 0.000 0.442 123 I N 0.509 121.012 120.570 -0.112 0.000 2.252 123 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 123 I C 2.350 178.415 176.117 -0.087 0.000 1.102 123 I CA 0.930 62.086 61.300 -0.240 0.000 1.385 123 I CB -0.205 37.566 38.000 -0.381 0.000 1.064 123 I HN 0.123 nan 8.210 nan 0.000 0.414 124 V N 1.292 121.181 119.914 -0.042 0.000 2.287 124 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 124 V C 2.789 178.902 176.094 0.032 0.000 1.053 124 V CA 2.101 64.403 62.300 0.005 0.000 1.027 124 V CB -1.058 30.770 31.823 0.009 0.000 0.646 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 A N -0.053 122.785 122.820 0.030 0.000 1.883 125 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 125 A C 1.999 179.625 177.584 0.070 0.000 1.186 125 A CA 2.244 54.309 52.037 0.046 0.000 0.624 125 A CB -0.706 18.317 19.000 0.040 0.000 0.822 125 A HN 0.559 nan 8.150 nan 0.000 0.444 126 D N -0.256 120.197 120.400 0.088 0.000 2.097 126 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 126 D C 1.960 178.352 176.300 0.153 0.000 0.989 126 D CA 1.387 55.470 54.000 0.137 0.000 0.827 126 D CB -0.302 40.646 40.800 0.246 0.000 0.966 126 D HN 0.442 nan 8.370 nan 0.000 0.456 127 E N 0.930 121.216 120.200 0.143 0.000 2.106 127 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 127 E C 2.017 178.697 176.600 0.133 0.000 0.984 127 E CA 0.462 56.960 56.400 0.164 0.000 0.806 127 E CB -0.304 29.472 29.700 0.127 0.000 0.750 127 E HN 0.503 nan 8.360 nan 0.000 0.458 128 E N 0.848 121.108 120.200 0.099 0.000 2.118 128 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 128 E C 1.957 178.610 176.600 0.087 0.000 0.992 128 E CA 1.094 57.544 56.400 0.083 0.000 0.804 128 E CB -0.030 29.712 29.700 0.070 0.000 0.741 128 E HN 0.377 nan 8.360 nan 0.000 0.458 129 E N -0.535 119.729 120.200 0.107 0.000 2.107 129 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 129 E C 2.071 178.774 176.600 0.171 0.000 0.982 129 E CA 0.566 57.036 56.400 0.117 0.000 0.809 129 E CB -0.090 29.673 29.700 0.104 0.000 0.756 129 E HN 0.381 nan 8.360 nan 0.000 0.459 130 H N 0.512 119.626 119.070 0.073 0.000 2.395 130 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 130 H C 2.178 177.559 175.328 0.089 0.000 1.070 130 H CA 0.820 56.922 56.048 0.089 0.000 1.356 130 H CB 0.209 30.011 29.762 0.065 0.000 1.401 130 H HN 0.108 nan 8.280 nan 0.000 0.524 131 I N 0.780 121.329 120.570 -0.036 0.000 2.163 131 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 131 I C 2.378 178.429 176.117 -0.110 0.000 1.085 131 I CA 1.799 63.004 61.300 -0.158 0.000 1.347 131 I CB -0.293 37.635 38.000 -0.119 0.000 1.044 131 I HN 0.310 nan 8.210 nan 0.000 0.408 132 D N 0.074 120.464 120.400 -0.017 0.000 2.104 132 D HA -0.306 4.333 4.640 -0.001 0.000 0.194 132 D C 2.145 178.418 176.300 -0.046 0.000 0.994 132 D CA 1.536 55.529 54.000 -0.011 0.000 0.830 132 D CB -0.212 40.608 40.800 0.035 0.000 0.959 132 D HN 0.407 nan 8.370 nan 0.000 0.452 133 Y N 0.724 120.954 120.300 -0.117 0.000 2.097 133 Y HA -0.176 4.374 4.550 -0.001 0.000 0.282 133 Y C 1.973 177.695 175.900 -0.296 0.000 1.152 133 Y CA 1.657 59.666 58.100 -0.150 0.000 1.136 133 Y CB -0.509 37.922 38.460 -0.049 0.000 0.975 133 Y HN 0.041 nan 8.280 nan 0.000 0.498 134 L N 0.231 121.173 121.223 -0.468 0.000 2.017 134 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 134 L C 2.489 179.035 176.870 -0.540 0.000 1.073 134 L CA 1.931 56.384 54.840 -0.645 0.000 0.745 134 L CB -0.617 41.191 42.059 -0.419 0.000 0.894 134 L HN 0.289 nan 8.230 nan 0.000 0.432 135 E N -0.629 119.376 120.200 -0.325 0.000 2.110 135 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 135 E C 2.087 178.530 176.600 -0.261 0.000 0.988 135 E CA 1.718 57.987 56.400 -0.218 0.000 0.804 135 E CB -0.081 29.559 29.700 -0.099 0.000 0.745 135 E HN 0.469 nan 8.360 nan 0.000 0.458 136 T N 1.106 115.477 114.554 -0.304 0.000 2.821 136 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 136 T C 1.724 176.201 174.700 -0.372 0.000 1.046 136 T CA 0.777 62.712 62.100 -0.275 0.000 1.139 136 T CB -0.029 68.707 68.868 -0.220 0.000 0.871 136 T HN 0.058 nan 8.240 nan 0.000 0.454 137 Q N 0.898 120.322 119.800 -0.627 0.000 2.119 137 Q HA 0.097 4.437 4.340 -0.001 0.000 0.201 137 Q C 2.441 178.070 176.000 -0.619 0.000 0.972 137 Q CA 0.996 56.364 55.803 -0.724 0.000 0.847 137 Q CB -0.716 27.224 28.738 -1.331 0.000 0.903 137 Q HN 0.482 nan 8.270 nan 0.000 0.433 138 L N 0.438 121.364 121.223 -0.495 0.000 2.093 138 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 138 L C 2.287 179.014 176.870 -0.239 0.000 1.085 138 L CA 1.110 55.768 54.840 -0.304 0.000 0.755 138 L CB -0.307 41.637 42.059 -0.193 0.000 0.904 138 L HN 0.247 nan 8.230 nan 0.000 0.435 139 E N -0.151 119.922 120.200 -0.211 0.000 2.110 139 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 139 E C 1.012 177.529 176.600 -0.138 0.000 0.988 139 E CA 0.378 56.691 56.400 -0.145 0.000 0.804 139 E CB 0.100 29.730 29.700 -0.117 0.000 0.745 139 E HN 0.340 nan 8.360 nan 0.000 0.458 143 K N 0.917 121.294 120.400 -0.039 0.000 2.062 143 K HA 0.178 4.497 4.320 -0.001 0.000 0.205 143 K C 2.030 178.630 176.600 0.001 0.000 1.051 143 K CA 0.776 57.052 56.287 -0.018 0.000 0.941 143 K CB 0.472 32.962 32.500 -0.017 0.000 0.719 143 K HN 0.113 nan 8.250 nan 0.000 0.440 144 L N -0.018 121.216 121.223 0.018 0.000 2.307 144 L HA 0.127 4.466 4.340 -0.001 0.000 0.211 144 L C 0.773 177.665 176.870 0.037 0.000 1.099 144 L CA 0.174 55.040 54.840 0.043 0.000 0.816 144 L CB -0.286 41.831 42.059 0.097 0.000 0.952 144 L HN 0.333 nan 8.230 nan 0.000 0.455 145 G N 0.528 109.340 108.800 0.021 0.000 2.719 145 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 145 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 145 G C 0.178 175.101 174.900 0.039 0.000 1.201 145 G CA -0.311 44.798 45.100 0.015 0.000 0.768 145 G HN 0.239 nan 8.290 nan 0.000 0.629 146 E N 1.014 121.223 120.200 0.014 0.000 2.077 146 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 146 E C 2.190 178.834 176.600 0.073 0.000 0.989 146 E CA 1.761 58.176 56.400 0.025 0.000 0.800 146 E CB 0.060 29.747 29.700 -0.021 0.000 0.746 146 E HN 0.715 nan 8.360 nan 0.000 0.452 147 E N 1.021 121.252 120.200 0.052 0.000 2.058 147 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 147 E C 1.945 178.589 176.600 0.074 0.000 0.997 147 E CA 0.741 57.178 56.400 0.061 0.000 0.801 147 E CB -0.192 29.531 29.700 0.039 0.000 0.746 147 E HN 0.057 nan 8.360 nan 0.000 0.450 148 L N -0.269 120.995 121.223 0.069 0.000 2.093 148 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 148 L C 2.104 179.016 176.870 0.069 0.000 1.085 148 L CA 1.620 56.495 54.840 0.059 0.000 0.755 148 L CB -0.623 41.465 42.059 0.048 0.000 0.904 148 L HN 0.221 nan 8.230 nan 0.000 0.435 149 Y N -0.697 119.593 120.300 -0.016 0.000 2.163 149 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 149 Y C 2.584 178.465 175.900 -0.031 0.000 1.136 149 Y CA 1.880 59.963 58.100 -0.028 0.000 1.147 149 Y CB -0.243 38.192 38.460 -0.042 0.000 0.987 149 Y HN 0.160 nan 8.280 nan 0.000 0.509 150 S N 0.471 116.229 115.700 0.096 0.000 2.383 150 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 150 S C 2.173 176.811 174.600 0.063 0.000 1.030 150 S CA 1.042 59.239 58.200 -0.004 0.000 1.002 150 S CB -0.752 62.500 63.200 0.086 0.000 0.829 150 S HN 0.642 nan 8.310 nan 0.000 0.467 151 A N 1.123 123.976 122.820 0.055 0.000 2.070 151 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 151 A C 1.950 179.532 177.584 -0.003 0.000 1.159 151 A CA 0.975 53.046 52.037 0.055 0.000 0.656 151 A CB -0.302 18.721 19.000 0.038 0.000 0.800 151 A HN 0.352 nan 8.150 nan 0.000 0.453 152 Q N -1.181 118.555 119.800 -0.106 0.000 2.472 152 Q HA 0.014 4.353 4.340 -0.001 0.000 0.208 152 Q C 1.492 177.411 176.000 -0.134 0.000 0.958 152 Q CA 0.722 56.435 55.803 -0.150 0.000 0.932 152 Q CB -0.637 27.943 28.738 -0.263 0.000 1.007 152 Q HN 0.719 nan 8.270 nan 0.000 0.508 153 C N 0.197 119.448 119.300 -0.082 0.000 2.906 153 C HA 0.247 4.706 4.460 -0.001 0.000 0.274 153 C C 1.210 176.306 174.990 0.176 0.000 1.257 153 C CA -0.665 58.364 59.018 0.018 0.000 1.695 153 C CB -0.496 27.223 27.740 -0.036 0.000 1.958 153 C HN 0.244 nan 8.230 nan 0.000 0.619 154 V N 0.256 120.263 119.914 0.155 0.000 2.966 154 V HA 0.785 4.904 4.120 -0.001 0.000 0.317 154 V C 0.237 176.365 176.094 0.058 0.000 1.070 154 V CA -0.376 61.997 62.300 0.122 0.000 1.008 154 V CB 1.235 33.117 31.823 0.098 0.000 1.070 154 V HN 0.295 nan 8.190 nan 0.000 0.457 155 S N 2.094 117.817 115.700 0.039 0.000 2.681 155 S HA 0.629 5.098 4.470 -0.001 0.000 0.270 155 S C -0.139 174.472 174.600 0.017 0.000 1.209 155 S CA -0.892 57.322 58.200 0.023 0.000 0.988 155 S CB 0.742 63.952 63.200 0.016 0.000 1.006 155 S HN 0.811 nan 8.310 nan 0.000 0.558 156 R N 1.401 121.908 120.500 0.013 0.000 2.371 156 R HA 0.481 4.820 4.340 -0.001 0.000 0.312 156 R C -2.533 173.773 176.300 0.009 0.000 0.980 156 R CA -1.363 54.743 56.100 0.010 0.000 0.867 156 R CB 0.840 31.145 30.300 0.009 0.000 1.163 156 R HN 0.573 nan 8.270 nan 0.000 0.492 157 P HA 0.363 nan 4.420 nan 0.000 0.278 157 P C -2.684 174.622 177.300 0.009 0.000 1.266 157 P CA -1.969 61.136 63.100 0.009 0.000 0.807 157 P CB 0.064 31.769 31.700 0.008 0.000 1.094 158 P HA 0.075 nan 4.420 nan 0.000 0.267 158 P C 0.043 177.343 177.300 -0.000 0.000 1.200 158 P CA 0.236 63.336 63.100 -0.001 0.000 0.772 158 P CB 0.302 31.994 31.700 -0.013 0.000 0.855 159 T N -1.068 113.484 114.554 -0.003 0.000 2.541 159 T HA 0.784 5.133 4.350 -0.001 0.000 0.222 159 T C -0.018 174.684 174.700 0.004 0.000 0.819 159 T CA -0.372 61.733 62.100 0.007 0.000 1.203 159 T CB 0.517 69.391 68.868 0.009 0.000 1.640 159 T HN 0.491 nan 8.240 nan 0.000 0.507 160 S N -1.066 114.643 115.700 0.014 0.000 2.724 160 S HA 0.665 5.135 4.470 -0.001 0.000 0.278 160 S C 0.863 175.426 174.600 -0.061 0.000 1.190 160 S CA -0.422 57.789 58.200 0.019 0.000 0.860 160 S CB 0.710 63.983 63.200 0.122 0.000 1.206 160 S HN 1.263 nan 8.310 nan 0.000 0.507 161 A N -0.411 122.305 122.820 -0.174 0.000 2.255 161 A HA 0.334 4.653 4.320 -0.001 0.000 0.206 161 A C 0.142 177.170 177.584 -0.927 0.000 1.193 161 A CA 0.271 51.893 52.037 -0.692 0.000 0.794 161 A CB -0.791 17.470 19.000 -1.232 0.000 0.794 161 A HN 0.552 nan 8.150 nan 0.000 0.481 162 W N 0.000 121.297 121.300 -0.005 0.000 2.388 162 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 162 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 162 W CB 0.000 29.460 29.460 0.000 0.000 1.126 162 W HN 0.000 nan 8.180 nan 0.000 0.535