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 3kh2_1_D DATA FIRST_RESID 2 DATA SEQUENCE RHISPEELIA LHDANISRYG GLPGXSDPGR AEAIIGRVQA RVAYEEITDL DATA SEQUENCE FEVSATYLVA TARGHISNDA NKRTALNSAL LFLRRNGVQV FDSPELADLT DATA SEQUENCE VGAATGEISV SSVADTLRRL YG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.271 176.300 -0.048 0.000 0.893 2 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 2 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 3 H N 2.097 121.292 119.070 0.208 0.000 2.754 3 H HA 0.552 5.112 4.556 0.007 0.000 0.352 3 H C -0.115 175.327 175.328 0.189 0.000 1.213 3 H CA -0.760 55.480 56.048 0.320 0.000 1.244 3 H CB 1.861 31.794 29.762 0.286 0.000 1.843 3 H HN 0.350 nan 8.280 nan 0.000 0.587 4 I N 1.523 122.310 120.570 0.362 0.000 2.336 4 I HA 0.076 4.241 4.170 -0.008 0.000 0.292 4 I C 0.828 177.077 176.117 0.219 0.000 0.991 4 I CA -0.404 61.006 61.300 0.184 0.000 1.227 4 I CB 1.364 39.379 38.000 0.026 0.000 1.366 4 I HN 0.465 nan 8.210 nan 0.000 0.466 5 S N 6.146 121.926 115.700 0.134 0.000 2.645 5 S HA 0.393 4.858 4.470 -0.008 0.000 0.266 5 S C -1.965 172.685 174.600 0.082 0.000 1.258 5 S CA -1.050 57.209 58.200 0.098 0.000 0.990 5 S CB 1.142 64.382 63.200 0.068 0.000 0.967 5 S HN 0.361 nan 8.310 nan 0.000 0.556 6 P HA 0.003 nan 4.420 nan 0.000 0.217 6 P C 0.908 178.229 177.300 0.034 0.000 1.150 6 P CA 1.116 64.240 63.100 0.039 0.000 0.832 6 P CB -0.052 31.660 31.700 0.019 0.000 0.787 7 E N -0.296 119.923 120.200 0.031 0.000 2.204 7 E HA -0.149 4.196 4.350 -0.008 0.000 0.194 7 E C 1.869 178.489 176.600 0.033 0.000 0.989 7 E CA 0.990 57.406 56.400 0.027 0.000 0.824 7 E CB -0.591 29.122 29.700 0.023 0.000 0.756 7 E HN 0.425 nan 8.360 nan 0.000 0.477 8 E N -0.068 120.157 120.200 0.042 0.000 2.076 8 E HA -0.113 4.232 4.350 -0.008 0.000 0.190 8 E C 1.851 178.482 176.600 0.051 0.000 0.979 8 E CA 0.419 56.845 56.400 0.043 0.000 0.807 8 E CB -0.048 29.679 29.700 0.045 0.000 0.761 8 E HN 0.093 nan 8.360 nan 0.000 0.454 9 L N 1.298 122.558 121.223 0.062 0.000 2.046 9 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 9 L C 2.024 178.939 176.870 0.074 0.000 1.077 9 L CA 1.360 56.245 54.840 0.074 0.000 0.747 9 L CB -0.270 41.841 42.059 0.086 0.000 0.896 9 L HN 0.153 nan 8.230 nan 0.000 0.432 10 I N -0.276 120.322 120.570 0.046 0.000 2.163 10 I HA -0.295 3.870 4.170 -0.008 0.000 0.243 10 I C 2.633 178.796 176.117 0.077 0.000 1.085 10 I CA 1.550 62.873 61.300 0.037 0.000 1.347 10 I CB -1.667 36.339 38.000 0.011 0.000 1.044 10 I HN 0.345 nan 8.210 nan 0.000 0.408 11 A N 0.660 123.516 122.820 0.060 0.000 1.908 11 A HA -0.229 4.086 4.320 -0.008 0.000 0.218 11 A C 2.317 179.943 177.584 0.070 0.000 1.181 11 A CA 1.571 53.642 52.037 0.056 0.000 0.627 11 A CB -0.963 18.060 19.000 0.039 0.000 0.818 11 A HN 0.387 nan 8.150 nan 0.000 0.445 12 L N -0.805 120.462 121.223 0.075 0.000 2.042 12 L HA -0.175 4.160 4.340 -0.008 0.000 0.210 12 L C 2.288 179.214 176.870 0.093 0.000 1.076 12 L CA 2.845 57.727 54.840 0.071 0.000 0.749 12 L CB -0.883 41.213 42.059 0.062 0.000 0.893 12 L HN 0.639 nan 8.230 nan 0.000 0.432 13 H N -0.903 118.181 119.070 0.023 0.000 2.299 13 H HA -0.146 4.406 4.556 -0.007 0.000 0.302 13 H C 1.852 177.195 175.328 0.024 0.000 1.078 13 H CA 2.090 58.150 56.048 0.020 0.000 1.323 13 H CB 0.032 29.799 29.762 0.008 0.000 1.381 13 H HN 0.355 nan 8.280 nan 0.000 0.498 14 D N 0.141 120.655 120.400 0.189 0.000 2.123 14 D HA -0.156 4.479 4.640 -0.008 0.000 0.196 14 D C 2.174 178.502 176.300 0.046 0.000 0.992 14 D CA 1.391 55.458 54.000 0.111 0.000 0.833 14 D CB -0.622 40.232 40.800 0.090 0.000 0.954 14 D HN 0.560 nan 8.370 nan 0.000 0.455 15 A N 0.705 123.551 122.820 0.043 0.000 1.969 15 A HA -0.178 4.137 4.320 -0.008 0.000 0.218 15 A C 1.997 179.600 177.584 0.033 0.000 1.169 15 A CA 1.309 53.363 52.037 0.028 0.000 0.635 15 A CB -0.547 18.471 19.000 0.031 0.000 0.810 15 A HN 0.224 nan 8.150 nan 0.000 0.445 16 N N 0.044 118.766 118.700 0.036 0.000 2.216 16 N HA -0.072 4.663 4.740 -0.008 0.000 0.183 16 N C 1.732 177.288 175.510 0.077 0.000 1.017 16 N CA 1.290 54.394 53.050 0.090 0.000 0.861 16 N CB -0.131 38.355 38.487 -0.001 0.000 0.986 16 N HN 0.508 nan 8.380 nan 0.000 0.428 17 I N 0.309 120.859 120.570 -0.033 0.000 2.252 17 I HA -0.201 3.964 4.170 -0.008 0.000 0.245 17 I C 2.556 178.676 176.117 0.006 0.000 1.102 17 I CA 0.670 61.956 61.300 -0.025 0.000 1.385 17 I CB -0.276 37.698 38.000 -0.043 0.000 1.064 17 I HN 0.123 nan 8.210 nan 0.000 0.414 18 S N 0.365 116.064 115.700 -0.002 0.000 2.382 18 S HA -0.220 4.245 4.470 -0.008 0.000 0.228 18 S C 2.188 176.753 174.600 -0.057 0.000 1.027 18 S CA 1.600 59.788 58.200 -0.019 0.000 0.991 18 S CB -0.151 63.040 63.200 -0.015 0.000 0.823 18 S HN 0.369 nan 8.310 nan 0.000 0.469 19 R N -1.627 118.817 120.500 -0.092 0.000 2.090 19 R HA 0.094 4.429 4.340 -0.008 0.000 0.219 19 R C 1.423 177.505 176.300 -0.364 0.000 1.100 19 R CA 1.157 57.094 56.100 -0.272 0.000 0.991 19 R CB -0.192 29.857 30.300 -0.418 0.000 0.893 19 R HN 0.477 nan 8.270 nan 0.000 0.443 20 Y N -0.896 119.387 120.300 -0.029 0.000 2.498 20 Y HA 0.427 4.972 4.550 -0.009 0.000 0.259 20 Y C 0.643 176.528 175.900 -0.025 0.000 1.086 20 Y CA 0.562 58.647 58.100 -0.026 0.000 1.287 20 Y CB 1.539 39.980 38.460 -0.032 0.000 1.146 20 Y HN 0.319 nan 8.280 nan 0.000 0.523 21 G N -0.923 107.937 108.800 0.099 0.000 2.428 21 G HA2 0.443 4.399 3.960 -0.008 0.000 0.681 21 G HA3 0.443 4.399 3.960 -0.008 0.000 0.681 21 G C -0.424 174.494 174.900 0.031 0.000 1.340 21 G CA -0.362 44.768 45.100 0.050 0.000 0.915 21 G HN 0.827 nan 8.290 nan 0.000 0.645 22 G N -1.399 107.413 108.800 0.020 0.000 2.353 22 G HA2 0.503 4.458 3.960 -0.008 0.000 0.424 22 G HA3 0.503 4.458 3.960 -0.008 0.000 0.424 22 G C -1.174 173.738 174.900 0.020 0.000 1.320 22 G CA 0.046 45.155 45.100 0.015 0.000 0.995 22 G HN 2.049 nan 8.290 nan 0.000 0.580 23 L N 2.463 123.702 121.223 0.027 0.000 2.315 23 L HA 0.538 4.873 4.340 -0.008 0.000 0.283 23 L C -0.113 176.781 176.870 0.040 0.000 1.089 23 L CA -1.203 53.654 54.840 0.030 0.000 0.833 23 L CB 0.699 42.776 42.059 0.029 0.000 1.170 23 L HN 0.500 nan 8.230 nan 0.000 0.442 24 P HA 0.030 nan 4.420 nan 0.000 0.206 24 P C 0.638 177.966 177.300 0.047 0.000 1.209 24 P CA 0.640 63.764 63.100 0.040 0.000 0.923 24 P CB -0.270 31.445 31.700 0.026 0.000 0.761 28 D N 3.249 123.571 120.400 -0.130 0.000 2.347 28 D HA 0.405 5.040 4.640 -0.008 0.000 0.235 28 D C -1.591 174.671 176.300 -0.062 0.000 1.149 28 D CA -2.057 51.900 54.000 -0.073 0.000 0.850 28 D CB 1.511 42.280 40.800 -0.053 0.000 1.061 28 D HN 0.082 nan 8.370 nan 0.000 0.487 29 P HA -0.083 nan 4.420 nan 0.000 0.216 29 P C 1.327 178.613 177.300 -0.024 0.000 1.150 29 P CA 1.118 64.200 63.100 -0.029 0.000 0.843 29 P CB 0.229 31.919 31.700 -0.017 0.000 0.787 30 G N -0.293 108.495 108.800 -0.020 0.000 2.432 30 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.219 30 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.219 30 G C 1.673 176.562 174.900 -0.017 0.000 1.135 30 G CA 0.439 45.529 45.100 -0.016 0.000 0.767 30 G HN 0.197 nan 8.290 nan 0.000 0.550 31 R N 0.478 120.965 120.500 -0.022 0.000 2.093 31 R HA 0.146 4.481 4.340 -0.008 0.000 0.224 31 R C 2.983 179.269 176.300 -0.024 0.000 1.101 31 R CA 1.034 57.122 56.100 -0.019 0.000 0.979 31 R CB -0.829 29.456 30.300 -0.025 0.000 0.877 31 R HN 0.331 nan 8.270 nan 0.000 0.441 32 A N 1.769 124.570 122.820 -0.031 0.000 1.851 32 A HA -0.220 4.095 4.320 -0.008 0.000 0.216 32 A C 2.029 179.609 177.584 -0.007 0.000 1.195 32 A CA 1.664 53.692 52.037 -0.016 0.000 0.622 32 A CB -0.558 18.433 19.000 -0.015 0.000 0.831 32 A HN 0.344 nan 8.150 nan 0.000 0.444 33 E N -0.465 119.728 120.200 -0.012 0.000 2.130 33 E HA -0.181 4.164 4.350 -0.008 0.000 0.196 33 E C 2.240 178.825 176.600 -0.025 0.000 0.998 33 E CA 1.148 57.539 56.400 -0.015 0.000 0.806 33 E CB -0.294 29.397 29.700 -0.015 0.000 0.738 33 E HN 0.645 nan 8.360 nan 0.000 0.459 34 A N 0.697 123.503 122.820 -0.025 0.000 1.897 34 A HA -0.126 4.189 4.320 -0.008 0.000 0.215 34 A C 2.137 179.695 177.584 -0.042 0.000 1.181 34 A CA 0.911 52.929 52.037 -0.032 0.000 0.620 34 A CB -0.417 18.569 19.000 -0.023 0.000 0.821 34 A HN 0.121 nan 8.150 nan 0.000 0.443 35 I N 0.036 120.585 120.570 -0.034 0.000 2.179 35 I HA -0.227 3.938 4.170 -0.008 0.000 0.242 35 I C 2.152 178.219 176.117 -0.082 0.000 1.088 35 I CA 0.909 62.183 61.300 -0.043 0.000 1.357 35 I CB -0.223 37.772 38.000 -0.008 0.000 1.051 35 I HN 0.227 nan 8.210 nan 0.000 0.409 36 I N 0.873 121.409 120.570 -0.058 0.000 2.252 36 I HA -0.178 3.987 4.170 -0.008 0.000 0.245 36 I C 2.728 178.765 176.117 -0.133 0.000 1.102 36 I CA 1.695 62.942 61.300 -0.088 0.000 1.385 36 I CB -2.126 35.865 38.000 -0.014 0.000 1.064 36 I HN 0.260 nan 8.210 nan 0.000 0.414 37 G N 1.007 109.751 108.800 -0.093 0.000 2.529 37 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.219 37 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.219 37 G C 1.894 176.725 174.900 -0.115 0.000 1.177 37 G CA 1.209 46.253 45.100 -0.093 0.000 0.773 37 G HN 0.351 nan 8.290 nan 0.000 0.573 38 R N -0.098 120.333 120.500 -0.115 0.000 2.083 38 R HA -0.058 4.277 4.340 -0.008 0.000 0.237 38 R C 2.634 178.836 176.300 -0.164 0.000 1.137 38 R CA 1.817 57.844 56.100 -0.122 0.000 0.951 38 R CB -0.502 29.735 30.300 -0.106 0.000 0.851 38 R HN 0.254 nan 8.270 nan 0.000 0.434 39 V N 0.907 120.676 119.914 -0.242 0.000 2.295 39 V HA -0.244 3.871 4.120 -0.008 0.000 0.246 39 V C 2.401 178.324 176.094 -0.285 0.000 1.049 39 V CA 2.075 64.160 62.300 -0.359 0.000 1.024 39 V CB -0.647 30.745 31.823 -0.719 0.000 0.648 39 V HN 0.371 nan 8.190 nan 0.000 0.447 40 Q N -0.035 119.602 119.800 -0.272 0.000 2.135 40 Q HA -0.133 4.202 4.340 -0.008 0.000 0.204 40 Q C 2.167 178.093 176.000 -0.124 0.000 0.981 40 Q CA 1.982 57.648 55.803 -0.229 0.000 0.856 40 Q CB -0.570 28.040 28.738 -0.213 0.000 0.902 40 Q HN 0.668 nan 8.270 nan 0.000 0.425 41 A N -0.222 122.537 122.820 -0.102 0.000 1.968 41 A HA -0.114 4.201 4.320 -0.008 0.000 0.217 41 A C 2.014 179.594 177.584 -0.007 0.000 1.169 41 A CA 1.224 53.231 52.037 -0.049 0.000 0.638 41 A CB -0.395 18.564 19.000 -0.068 0.000 0.812 41 A HN 0.289 nan 8.150 nan 0.000 0.446 42 R N -0.346 120.130 120.500 -0.040 0.000 2.092 42 R HA -0.062 4.273 4.340 -0.008 0.000 0.231 42 R C 1.875 178.204 176.300 0.047 0.000 1.119 42 R CA 1.510 57.614 56.100 0.006 0.000 0.970 42 R CB -0.289 29.986 30.300 -0.042 0.000 0.864 42 R HN 0.309 nan 8.270 nan 0.000 0.440 43 V N 0.943 120.859 119.914 0.004 0.000 2.261 43 V HA -0.234 3.881 4.120 -0.008 0.000 0.246 43 V C 2.466 178.587 176.094 0.046 0.000 1.047 43 V CA 2.012 64.330 62.300 0.029 0.000 1.015 43 V CB -0.698 31.143 31.823 0.030 0.000 0.642 43 V HN 0.526 nan 8.190 nan 0.000 0.446 44 A N -1.254 121.590 122.820 0.040 0.000 1.902 44 A HA -0.274 4.041 4.320 -0.008 0.000 0.217 44 A C 2.161 179.783 177.584 0.063 0.000 1.181 44 A CA 2.220 54.284 52.037 0.044 0.000 0.623 44 A CB -0.740 18.282 19.000 0.037 0.000 0.818 44 A HN 0.651 nan 8.150 nan 0.000 0.443 45 Y N 0.525 120.813 120.300 -0.020 0.000 2.184 45 Y HA -0.053 4.490 4.550 -0.013 0.000 0.290 45 Y C 1.889 177.783 175.900 -0.009 0.000 1.129 45 Y CA 1.938 60.029 58.100 -0.016 0.000 1.144 45 Y CB 0.065 38.512 38.460 -0.022 0.000 0.995 45 Y HN 0.386 nan 8.280 nan 0.000 0.513 46 E N 0.525 120.783 120.200 0.096 0.000 2.465 46 E HA -0.021 4.324 4.350 -0.008 0.000 0.191 46 E C -0.471 176.125 176.600 -0.006 0.000 1.053 46 E CA 0.345 56.759 56.400 0.023 0.000 0.869 46 E CB 0.009 29.770 29.700 0.102 0.000 0.977 46 E HN 0.499 nan 8.360 nan 0.000 0.483 47 E N 1.010 121.204 120.200 -0.010 0.000 2.183 47 E HA -0.220 4.125 4.350 -0.008 0.000 0.196 47 E C -0.425 176.189 176.600 0.023 0.000 1.364 47 E CA 0.226 56.626 56.400 -0.000 0.000 0.700 47 E CB -1.397 28.289 29.700 -0.024 0.000 1.106 47 E HN 0.408 nan 8.360 nan 0.000 0.347 48 I N 0.908 121.503 120.570 0.042 0.000 2.471 48 I HA 0.002 4.167 4.170 -0.008 0.000 0.286 48 I C 1.886 178.043 176.117 0.067 0.000 1.079 48 I CA 0.648 61.981 61.300 0.055 0.000 1.398 48 I CB 0.882 38.916 38.000 0.058 0.000 1.403 48 I HN 0.251 nan 8.210 nan 0.000 0.530 49 T N -0.309 114.284 114.554 0.065 0.000 2.978 49 T HA 0.042 4.387 4.350 -0.008 0.000 0.248 49 T C 0.476 175.220 174.700 0.074 0.000 1.018 49 T CA -0.277 61.863 62.100 0.066 0.000 1.026 49 T CB -0.057 68.841 68.868 0.050 0.000 1.032 49 T HN 0.493 nan 8.240 nan 0.000 0.485 50 D N 1.227 121.679 120.400 0.086 0.000 2.401 50 D HA 0.174 4.810 4.640 -0.008 0.000 0.254 50 D C 1.178 177.537 176.300 0.099 0.000 1.192 50 D CA -0.177 53.888 54.000 0.107 0.000 0.885 50 D CB 0.524 41.412 40.800 0.147 0.000 1.147 50 D HN 0.202 nan 8.370 nan 0.000 0.478 51 L N 3.232 124.457 121.223 0.003 0.000 2.201 51 L HA -0.129 4.206 4.340 -0.008 0.000 0.212 51 L C 1.620 178.450 176.870 -0.066 0.000 1.105 51 L CA 0.644 55.458 54.840 -0.043 0.000 0.775 51 L CB -0.324 41.541 42.059 -0.323 0.000 0.913 51 L HN 0.510 nan 8.230 nan 0.000 0.440 52 F N -0.308 119.743 119.950 0.170 0.000 2.293 52 F HA -0.093 4.430 4.527 -0.006 0.000 0.297 52 F C 2.607 178.477 175.800 0.116 0.000 1.089 52 F CA 0.637 58.726 58.000 0.149 0.000 1.377 52 F CB -0.353 38.712 39.000 0.109 0.000 1.051 52 F HN -0.015 nan 8.300 nan 0.000 0.511 53 E N 0.517 120.860 120.200 0.239 0.000 2.051 53 E HA -0.145 4.200 4.350 -0.008 0.000 0.192 53 E C 2.583 179.231 176.600 0.080 0.000 0.991 53 E CA 1.332 57.816 56.400 0.140 0.000 0.799 53 E CB -0.757 29.010 29.700 0.111 0.000 0.748 53 E HN 0.234 nan 8.360 nan 0.000 0.449 54 V N 1.123 121.074 119.914 0.062 0.000 2.343 54 V HA -0.223 3.892 4.120 -0.008 0.000 0.247 54 V C 2.589 178.613 176.094 -0.118 0.000 1.051 54 V CA 1.881 64.139 62.300 -0.070 0.000 1.036 54 V CB -0.628 31.124 31.823 -0.118 0.000 0.654 54 V HN 0.229 nan 8.190 nan 0.000 0.451 55 S N 0.036 115.749 115.700 0.022 0.000 2.356 55 S HA -0.192 4.273 4.470 -0.008 0.000 0.223 55 S C 2.172 176.855 174.600 0.139 0.000 1.032 55 S CA 1.635 59.909 58.200 0.122 0.000 1.005 55 S CB -0.392 62.970 63.200 0.270 0.000 0.867 55 S HN 0.616 nan 8.310 nan 0.000 0.449 56 A N 0.368 123.268 122.820 0.134 0.000 1.940 56 A HA -0.084 4.231 4.320 -0.008 0.000 0.219 56 A C 2.331 179.950 177.584 0.059 0.000 1.176 56 A CA 2.293 54.393 52.037 0.106 0.000 0.631 56 A CB -1.472 17.591 19.000 0.104 0.000 0.814 56 A HN 0.601 nan 8.150 nan 0.000 0.446 57 T N -1.538 113.023 114.554 0.013 0.000 2.821 57 T HA -0.113 4.232 4.350 -0.008 0.000 0.267 57 T C 1.666 176.311 174.700 -0.091 0.000 1.046 57 T CA 1.550 63.612 62.100 -0.063 0.000 1.139 57 T CB -0.396 68.392 68.868 -0.133 0.000 0.871 57 T HN 0.559 nan 8.240 nan 0.000 0.454 58 Y N 0.846 121.085 120.300 -0.102 0.000 2.181 58 Y HA 0.028 4.572 4.550 -0.011 0.000 0.288 58 Y C 2.176 178.058 175.900 -0.029 0.000 1.146 58 Y CA 0.694 58.745 58.100 -0.081 0.000 1.164 58 Y CB -0.355 38.037 38.460 -0.113 0.000 0.982 58 Y HN 0.127 nan 8.280 nan 0.000 0.515 59 L N -1.192 120.121 121.223 0.150 0.000 2.027 59 L HA -0.187 4.148 4.340 -0.008 0.000 0.206 59 L C 2.103 179.012 176.870 0.064 0.000 1.074 59 L CA 1.053 55.954 54.840 0.101 0.000 0.745 59 L CB -0.380 41.734 42.059 0.091 0.000 0.898 59 L HN 0.013 nan 8.230 nan 0.000 0.433 60 V N -0.143 119.796 119.914 0.042 0.000 2.323 60 V HA -0.221 3.894 4.120 -0.008 0.000 0.244 60 V C 2.755 178.857 176.094 0.014 0.000 1.041 60 V CA 1.529 63.843 62.300 0.023 0.000 1.025 60 V CB -0.949 30.880 31.823 0.011 0.000 0.656 60 V HN 0.566 nan 8.190 nan 0.000 0.451 61 A N -0.002 122.814 122.820 -0.007 0.000 1.892 61 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 61 A C 2.394 179.986 177.584 0.012 0.000 1.188 61 A CA 2.886 54.910 52.037 -0.021 0.000 0.631 61 A CB -1.104 17.853 19.000 -0.073 0.000 0.822 61 A HN 0.519 nan 8.150 nan 0.000 0.447 62 T N 0.043 114.622 114.554 0.042 0.000 2.737 62 T HA 0.068 4.413 4.350 -0.008 0.000 0.265 62 T C 2.276 177.014 174.700 0.063 0.000 1.038 62 T CA 1.513 63.652 62.100 0.065 0.000 1.144 62 T CB -0.545 68.384 68.868 0.101 0.000 0.866 62 T HN 0.630 nan 8.240 nan 0.000 0.434 63 A N 1.983 124.838 122.820 0.057 0.000 1.917 63 A HA -0.159 4.156 4.320 -0.008 0.000 0.219 63 A C 2.150 179.768 177.584 0.057 0.000 1.182 63 A CA 1.490 53.560 52.037 0.054 0.000 0.633 63 A CB -0.425 18.601 19.000 0.042 0.000 0.819 63 A HN 0.469 nan 8.150 nan 0.000 0.448 64 R N -0.847 119.681 120.500 0.045 0.000 2.466 64 R HA 0.168 4.503 4.340 -0.008 0.000 0.279 64 R C 1.584 177.916 176.300 0.053 0.000 0.976 64 R CA 0.371 56.497 56.100 0.044 0.000 1.081 64 R CB 0.043 30.356 30.300 0.021 0.000 1.215 64 R HN 0.455 nan 8.270 nan 0.000 0.546 65 G N -0.552 108.286 108.800 0.064 0.000 2.744 65 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.211 65 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.211 65 G C 0.120 175.089 174.900 0.115 0.000 1.146 65 G CA -0.155 44.982 45.100 0.061 0.000 0.787 65 G HN 0.520 nan 8.290 nan 0.000 0.534 66 H N -0.206 118.865 119.070 0.001 0.000 2.672 66 H HA -0.147 4.404 4.556 -0.009 0.000 0.325 66 H C 1.514 176.820 175.328 -0.037 0.000 1.158 66 H CA 0.300 56.345 56.048 -0.005 0.000 1.134 66 H CB -1.563 28.195 29.762 -0.006 0.000 1.553 66 H HN 0.342 nan 8.280 nan 0.000 0.419 67 I N -0.703 119.769 120.570 -0.163 0.000 2.286 67 I HA -0.204 3.961 4.170 -0.008 0.000 0.248 67 I C 1.436 177.314 176.117 -0.397 0.000 1.115 67 I CA 1.517 62.654 61.300 -0.272 0.000 1.392 67 I CB -0.272 37.490 38.000 -0.397 0.000 1.065 67 I HN 0.609 nan 8.210 nan 0.000 0.418 68 S N -1.377 114.050 115.700 -0.454 0.000 2.727 68 S HA 0.219 4.684 4.470 -0.008 0.000 0.278 68 S C 0.071 174.390 174.600 -0.469 0.000 1.186 68 S CA -0.739 57.229 58.200 -0.386 0.000 0.836 68 S CB 1.410 64.521 63.200 -0.149 0.000 1.186 68 S HN 0.007 nan 8.310 nan 0.000 0.499 69 N N 1.255 119.816 118.700 -0.232 0.000 2.467 69 N HA 0.176 4.911 4.740 -0.008 0.000 0.184 69 N C -0.855 174.667 175.510 0.019 0.000 1.106 69 N CA 0.952 53.958 53.050 -0.074 0.000 0.892 69 N CB -0.229 38.287 38.487 0.048 0.000 0.969 69 N HN 0.706 nan 8.380 nan 0.000 0.454 70 D N -2.917 117.505 120.400 0.038 0.000 2.615 70 D HA 0.475 5.110 4.640 -0.008 0.000 0.267 70 D C -0.282 176.049 176.300 0.051 0.000 1.236 70 D CA -0.377 53.653 54.000 0.051 0.000 0.839 70 D CB 0.421 41.241 40.800 0.034 0.000 1.380 70 D HN -0.020 nan 8.370 nan 0.000 0.433 71 A N 0.162 122.977 122.820 -0.009 0.000 2.887 71 A HA -0.282 4.033 4.320 -0.008 0.000 0.257 71 A C 0.995 178.552 177.584 -0.044 0.000 1.372 71 A CA 1.030 53.013 52.037 -0.090 0.000 0.879 71 A CB -2.479 16.373 19.000 -0.246 0.000 1.082 71 A HN 0.578 nan 8.150 nan 0.000 0.703 72 N N -0.230 118.506 118.700 0.059 0.000 2.171 72 N HA -0.075 4.661 4.740 -0.008 0.000 0.184 72 N C 1.621 177.165 175.510 0.057 0.000 1.021 72 N CA 1.556 54.669 53.050 0.104 0.000 0.854 72 N CB -0.218 38.331 38.487 0.102 0.000 0.994 72 N HN 0.792 nan 8.380 nan 0.000 0.426 73 K N 1.017 121.434 120.400 0.029 0.000 2.103 73 K HA -0.057 4.258 4.320 -0.008 0.000 0.207 73 K C 2.170 178.764 176.600 -0.010 0.000 1.048 73 K CA 0.990 57.285 56.287 0.013 0.000 0.930 73 K CB 0.018 32.520 32.500 0.003 0.000 0.716 73 K HN 0.152 nan 8.250 nan 0.000 0.444 74 R N -0.076 120.399 120.500 -0.042 0.000 2.062 74 R HA -0.060 4.275 4.340 -0.008 0.000 0.231 74 R C 2.381 178.652 176.300 -0.047 0.000 1.136 74 R CA 1.741 57.791 56.100 -0.083 0.000 0.948 74 R CB -0.486 29.726 30.300 -0.146 0.000 0.845 74 R HN 0.139 nan 8.270 nan 0.000 0.430 75 T N 1.073 115.615 114.554 -0.020 0.000 2.778 75 T HA -0.188 4.157 4.350 -0.008 0.000 0.269 75 T C 1.872 176.604 174.700 0.053 0.000 1.050 75 T CA 1.418 63.541 62.100 0.038 0.000 1.137 75 T CB -0.247 68.713 68.868 0.153 0.000 0.860 75 T HN 0.388 nan 8.240 nan 0.000 0.468 76 A N 1.247 124.098 122.820 0.053 0.000 1.858 76 A HA 0.011 4.326 4.320 -0.008 0.000 0.216 76 A C 2.256 179.870 177.584 0.049 0.000 1.190 76 A CA 1.395 53.470 52.037 0.063 0.000 0.617 76 A CB -0.855 18.179 19.000 0.056 0.000 0.827 76 A HN 0.417 nan 8.150 nan 0.000 0.443 77 L N 0.428 121.666 121.223 0.025 0.000 2.027 77 L HA -0.141 4.194 4.340 -0.008 0.000 0.206 77 L C 1.959 178.833 176.870 0.007 0.000 1.074 77 L CA 2.156 57.008 54.840 0.020 0.000 0.745 77 L CB -0.693 41.366 42.059 -0.000 0.000 0.898 77 L HN 0.374 nan 8.230 nan 0.000 0.433 78 N N -0.531 118.162 118.700 -0.010 0.000 2.166 78 N HA -0.169 4.566 4.740 -0.008 0.000 0.186 78 N C 1.941 177.439 175.510 -0.020 0.000 1.019 78 N CA 1.628 54.667 53.050 -0.018 0.000 0.856 78 N CB -0.167 38.308 38.487 -0.019 0.000 0.993 78 N HN 0.612 nan 8.380 nan 0.000 0.426 79 S N 0.910 116.605 115.700 -0.008 0.000 2.368 79 S HA 0.016 4.481 4.470 -0.008 0.000 0.224 79 S C 2.239 176.784 174.600 -0.092 0.000 1.029 79 S CA 0.931 59.100 58.200 -0.051 0.000 0.988 79 S CB -0.305 62.895 63.200 -0.001 0.000 0.838 79 S HN 0.302 nan 8.310 nan 0.000 0.462 80 A N 2.057 124.875 122.820 -0.003 0.000 1.851 80 A HA 0.055 4.370 4.320 -0.008 0.000 0.216 80 A C 2.210 179.819 177.584 0.042 0.000 1.195 80 A CA 1.760 53.823 52.037 0.044 0.000 0.622 80 A CB -1.025 18.033 19.000 0.097 0.000 0.831 80 A HN 0.488 nan 8.150 nan 0.000 0.444 81 L N -0.859 120.364 121.223 -0.001 0.000 2.291 81 L HA -0.051 4.284 4.340 -0.008 0.000 0.214 81 L C 2.245 179.053 176.870 -0.103 0.000 1.120 81 L CA 0.999 55.794 54.840 -0.075 0.000 0.799 81 L CB -0.733 41.254 42.059 -0.120 0.000 0.925 81 L HN 0.488 nan 8.230 nan 0.000 0.446 82 L N -1.185 119.992 121.223 -0.076 0.000 2.027 82 L HA -0.175 4.160 4.340 -0.008 0.000 0.206 82 L C 2.381 179.185 176.870 -0.110 0.000 1.074 82 L CA 1.564 56.350 54.840 -0.091 0.000 0.745 82 L CB -0.818 41.196 42.059 -0.076 0.000 0.898 82 L HN 0.240 nan 8.230 nan 0.000 0.433 83 F N -0.025 119.759 119.950 -0.277 0.000 2.091 83 F HA -0.278 4.242 4.527 -0.011 0.000 0.299 83 F C 2.074 177.734 175.800 -0.233 0.000 1.103 83 F CA 2.065 59.879 58.000 -0.309 0.000 1.228 83 F CB -0.460 38.279 39.000 -0.434 0.000 0.984 83 F HN 0.085 nan 8.300 nan 0.000 0.477 84 L N -0.125 120.953 121.223 -0.242 0.000 2.042 84 L HA -0.236 4.099 4.340 -0.008 0.000 0.210 84 L C 2.763 179.421 176.870 -0.354 0.000 1.076 84 L CA 1.774 56.401 54.840 -0.355 0.000 0.749 84 L CB -0.689 41.244 42.059 -0.209 0.000 0.893 84 L HN 0.135 nan 8.230 nan 0.000 0.432 85 R N 0.118 120.459 120.500 -0.266 0.000 2.092 85 R HA -0.112 4.223 4.340 -0.008 0.000 0.231 85 R C 2.428 178.598 176.300 -0.217 0.000 1.119 85 R CA 1.081 57.056 56.100 -0.209 0.000 0.970 85 R CB 0.007 30.214 30.300 -0.155 0.000 0.864 85 R HN 0.266 nan 8.270 nan 0.000 0.440 86 R N -0.169 120.175 120.500 -0.261 0.000 2.189 86 R HA -0.004 4.331 4.340 -0.008 0.000 0.223 86 R C 0.783 176.903 176.300 -0.300 0.000 1.092 86 R CA 0.928 56.880 56.100 -0.247 0.000 0.989 86 R CB -0.011 30.147 30.300 -0.236 0.000 0.876 86 R HN 0.295 nan 8.270 nan 0.000 0.457 87 N N -0.358 118.085 118.700 -0.429 0.000 2.238 87 N HA 0.069 4.805 4.740 -0.008 0.000 0.222 87 N C 0.318 175.659 175.510 -0.281 0.000 1.133 87 N CA 0.653 53.459 53.050 -0.407 0.000 0.854 87 N CB 1.711 39.811 38.487 -0.645 0.000 1.041 87 N HN 0.328 nan 8.380 nan 0.000 0.510 88 G N 0.382 109.051 108.800 -0.219 0.000 2.132 88 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.234 88 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.234 88 G C -0.189 174.642 174.900 -0.115 0.000 0.989 88 G CA -0.255 44.761 45.100 -0.140 0.000 0.676 88 G HN 0.177 nan 8.290 nan 0.000 0.522 89 V N 1.337 121.159 119.914 -0.153 0.000 2.350 89 V HA 0.405 4.520 4.120 -0.008 0.000 0.276 89 V C 0.829 176.867 176.094 -0.095 0.000 1.028 89 V CA -0.430 61.813 62.300 -0.094 0.000 0.860 89 V CB 1.643 33.389 31.823 -0.128 0.000 0.990 89 V HN 0.509 nan 8.190 nan 0.000 0.453 90 Q N 3.977 123.768 119.800 -0.014 0.000 2.274 90 Q HA 0.326 4.661 4.340 -0.008 0.000 0.280 90 Q C -0.482 175.478 176.000 -0.067 0.000 1.047 90 Q CA -0.073 55.738 55.803 0.013 0.000 0.907 90 Q CB 1.006 29.814 28.738 0.116 0.000 1.171 90 Q HN 0.764 nan 8.270 nan 0.000 0.381 91 V N 1.772 121.575 119.914 -0.184 0.000 2.919 91 V HA 0.914 5.029 4.120 -0.008 0.000 0.316 91 V C -0.735 175.275 176.094 -0.141 0.000 1.077 91 V CA -0.937 61.023 62.300 -0.566 0.000 0.977 91 V CB 1.475 32.909 31.823 -0.649 0.000 1.039 91 V HN 0.769 nan 8.190 nan 0.000 0.441 92 F N -1.089 118.825 119.950 -0.059 0.000 2.741 92 F HA 0.747 5.270 4.527 -0.007 0.000 0.311 92 F C -0.960 174.941 175.800 0.168 0.000 1.149 92 F CA -1.035 57.013 58.000 0.080 0.000 0.930 92 F CB 0.804 39.872 39.000 0.113 0.000 1.312 92 F HN 0.585 nan 8.300 nan 0.000 0.450 93 D N 0.844 121.461 120.400 0.362 0.000 2.339 93 D HA 0.506 5.141 4.640 -0.008 0.000 0.245 93 D C -0.818 175.671 176.300 0.315 0.000 1.115 93 D CA 0.499 54.644 54.000 0.241 0.000 0.917 93 D CB 1.733 42.626 40.800 0.155 0.000 1.192 93 D HN 0.793 nan 8.370 nan 0.000 0.428 94 S N 1.129 116.944 115.700 0.192 0.000 2.556 94 S HA 0.523 4.988 4.470 -0.008 0.000 0.271 94 S C -2.405 172.245 174.600 0.084 0.000 1.135 94 S CA -1.186 57.110 58.200 0.159 0.000 0.858 94 S CB 1.653 64.926 63.200 0.123 0.000 1.114 94 S HN 0.205 nan 8.310 nan 0.000 0.468 95 P HA 0.100 nan 4.420 nan 0.000 0.239 95 P C 0.333 177.647 177.300 0.023 0.000 1.184 95 P CA 0.530 63.654 63.100 0.038 0.000 0.760 95 P CB -0.179 31.540 31.700 0.032 0.000 0.884 96 E N -1.486 118.724 120.200 0.018 0.000 2.601 96 E HA 0.127 4.472 4.350 -0.008 0.000 0.219 96 E C 1.377 177.979 176.600 0.002 0.000 0.964 96 E CA -0.188 56.215 56.400 0.004 0.000 1.050 96 E CB -0.605 29.089 29.700 -0.009 0.000 1.068 96 E HN 0.140 nan 8.360 nan 0.000 0.496 97 L N 1.025 122.255 121.223 0.012 0.000 2.141 97 L HA -0.048 4.287 4.340 -0.008 0.000 0.209 97 L C 2.645 179.522 176.870 0.011 0.000 1.094 97 L CA 1.232 56.083 54.840 0.017 0.000 0.763 97 L CB -0.388 41.693 42.059 0.036 0.000 0.908 97 L HN 0.289 nan 8.230 nan 0.000 0.437 98 A N 0.209 123.032 122.820 0.006 0.000 1.845 98 A HA -0.237 4.078 4.320 -0.008 0.000 0.215 98 A C 1.939 179.524 177.584 0.001 0.000 1.195 98 A CA 1.980 54.016 52.037 -0.001 0.000 0.616 98 A CB -0.584 18.415 19.000 -0.002 0.000 0.832 98 A HN 0.315 nan 8.150 nan 0.000 0.443 99 D N -0.475 119.927 120.400 0.003 0.000 2.123 99 D HA -0.146 4.489 4.640 -0.008 0.000 0.196 99 D C 1.839 178.141 176.300 0.003 0.000 0.992 99 D CA 1.337 55.339 54.000 0.002 0.000 0.833 99 D CB -0.429 40.372 40.800 0.001 0.000 0.954 99 D HN 0.323 nan 8.370 nan 0.000 0.455 100 L N 0.687 121.912 121.223 0.004 0.000 2.012 100 L HA -0.160 4.175 4.340 -0.008 0.000 0.210 100 L C 2.208 179.086 176.870 0.013 0.000 1.073 100 L CA 1.716 56.560 54.840 0.007 0.000 0.748 100 L CB -0.765 41.298 42.059 0.007 0.000 0.891 100 L HN -0.037 nan 8.230 nan 0.000 0.431 101 T N -1.527 113.035 114.554 0.013 0.000 2.821 101 T HA -0.116 4.230 4.350 -0.008 0.000 0.267 101 T C 1.934 176.642 174.700 0.014 0.000 1.046 101 T CA 1.428 63.538 62.100 0.016 0.000 1.139 101 T CB -0.264 68.610 68.868 0.010 0.000 0.871 101 T HN 0.178 nan 8.240 nan 0.000 0.454 102 V N 1.447 121.367 119.914 0.009 0.000 2.358 102 V HA -0.055 4.061 4.120 -0.008 0.000 0.246 102 V C 2.867 178.968 176.094 0.011 0.000 1.047 102 V CA 1.922 64.228 62.300 0.010 0.000 1.035 102 V CB -1.301 30.526 31.823 0.006 0.000 0.658 102 V HN 0.578 nan 8.190 nan 0.000 0.452 103 G N -0.324 108.482 108.800 0.009 0.000 2.418 103 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.217 103 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.217 103 G C 1.786 176.692 174.900 0.011 0.000 1.158 103 G CA 1.081 46.186 45.100 0.008 0.000 0.771 103 G HN 0.593 nan 8.290 nan 0.000 0.545 104 A N 1.319 124.148 122.820 0.014 0.000 1.883 104 A HA 0.210 4.525 4.320 -0.008 0.000 0.217 104 A C 2.840 180.435 177.584 0.018 0.000 1.186 104 A CA 2.439 54.486 52.037 0.017 0.000 0.624 104 A CB -0.929 18.086 19.000 0.024 0.000 0.822 104 A HN 0.875 nan 8.150 nan 0.000 0.444 105 A N -0.527 122.305 122.820 0.020 0.000 1.978 105 A HA -0.096 4.219 4.320 -0.008 0.000 0.220 105 A C 2.281 179.876 177.584 0.018 0.000 1.170 105 A CA 2.425 54.476 52.037 0.023 0.000 0.636 105 A CB -1.147 17.869 19.000 0.027 0.000 0.810 105 A HN 0.856 nan 8.150 nan 0.000 0.448 106 T N -5.076 109.486 114.554 0.014 0.000 3.107 106 T HA 0.411 4.757 4.350 -0.008 0.000 0.249 106 T C 1.384 176.087 174.700 0.006 0.000 1.096 106 T CA 1.049 63.154 62.100 0.009 0.000 1.012 106 T CB 0.195 69.068 68.868 0.008 0.000 0.977 106 T HN 1.689 nan 8.240 nan 0.000 0.527 107 G N 1.510 110.314 108.800 0.006 0.000 2.176 107 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.253 107 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.253 107 G C 0.731 175.633 174.900 0.003 0.000 0.979 107 G CA 0.359 45.461 45.100 0.003 0.000 0.641 107 G HN 0.553 nan 8.290 nan 0.000 0.530 108 E N -0.442 119.760 120.200 0.004 0.000 2.208 108 E HA 0.083 4.428 4.350 -0.008 0.000 0.193 108 E C 0.999 177.601 176.600 0.003 0.000 0.988 108 E CA 0.682 57.084 56.400 0.003 0.000 0.828 108 E CB 0.261 29.962 29.700 0.003 0.000 0.763 108 E HN 0.654 nan 8.360 nan 0.000 0.478 109 I N 1.846 122.419 120.570 0.006 0.000 2.355 109 I HA 0.068 4.233 4.170 -0.008 0.000 0.288 109 I C 0.380 176.502 176.117 0.009 0.000 0.999 109 I CA -0.698 60.606 61.300 0.007 0.000 1.163 109 I CB 1.647 39.652 38.000 0.008 0.000 1.316 109 I HN -0.104 nan 8.210 nan 0.000 0.454 110 S N 4.752 120.457 115.700 0.008 0.000 2.603 110 S HA 0.255 4.720 4.470 -0.008 0.000 0.268 110 S C 1.262 175.871 174.600 0.015 0.000 1.317 110 S CA -0.810 57.395 58.200 0.009 0.000 1.012 110 S CB 1.765 64.969 63.200 0.008 0.000 0.926 110 S HN 0.388 nan 8.310 nan 0.000 0.539 111 V N 2.299 122.222 119.914 0.015 0.000 2.278 111 V HA -0.215 3.900 4.120 -0.008 0.000 0.251 111 V C 2.840 178.954 176.094 0.033 0.000 1.062 111 V CA 2.635 64.949 62.300 0.023 0.000 1.038 111 V CB -1.502 30.329 31.823 0.015 0.000 0.646 111 V HN 0.973 nan 8.190 nan 0.000 0.447 112 S N -0.863 114.855 115.700 0.029 0.000 2.383 112 S HA -0.189 4.277 4.470 -0.008 0.000 0.227 112 S C 2.222 176.839 174.600 0.028 0.000 1.026 112 S CA 1.630 59.851 58.200 0.035 0.000 0.981 112 S CB -0.309 62.908 63.200 0.029 0.000 0.818 112 S HN 0.616 nan 8.310 nan 0.000 0.472 113 S N 0.692 116.403 115.700 0.019 0.000 2.383 113 S HA -0.056 4.410 4.470 -0.008 0.000 0.227 113 S C 1.879 176.486 174.600 0.011 0.000 1.026 113 S CA 0.957 59.163 58.200 0.010 0.000 0.981 113 S CB -0.278 62.925 63.200 0.006 0.000 0.818 113 S HN 0.308 nan 8.310 nan 0.000 0.472 114 V N 2.151 122.080 119.914 0.024 0.000 2.295 114 V HA -0.155 3.960 4.120 -0.008 0.000 0.246 114 V C 2.839 178.963 176.094 0.050 0.000 1.049 114 V CA 1.787 64.108 62.300 0.034 0.000 1.024 114 V CB -1.344 30.507 31.823 0.046 0.000 0.648 114 V HN 0.596 nan 8.190 nan 0.000 0.447 115 A N -0.137 122.724 122.820 0.069 0.000 1.908 115 A HA -0.283 4.032 4.320 -0.008 0.000 0.218 115 A C 1.993 179.599 177.584 0.037 0.000 1.181 115 A CA 2.131 54.233 52.037 0.109 0.000 0.627 115 A CB -0.678 18.398 19.000 0.125 0.000 0.818 115 A HN 0.543 nan 8.150 nan 0.000 0.445 116 D N -0.595 119.805 120.400 0.001 0.000 2.123 116 D HA -0.100 4.535 4.640 -0.008 0.000 0.196 116 D C 2.046 178.290 176.300 -0.094 0.000 0.992 116 D CA 1.896 55.867 54.000 -0.048 0.000 0.833 116 D CB -0.613 40.168 40.800 -0.030 0.000 0.954 116 D HN 0.430 nan 8.370 nan 0.000 0.455 117 T N 1.002 115.513 114.554 -0.071 0.000 2.737 117 T HA -0.038 4.307 4.350 -0.008 0.000 0.265 117 T C 2.241 176.840 174.700 -0.168 0.000 1.038 117 T CA 0.433 62.472 62.100 -0.103 0.000 1.144 117 T CB -0.295 68.535 68.868 -0.063 0.000 0.866 117 T HN 0.112 nan 8.240 nan 0.000 0.434 118 L N 0.472 121.642 121.223 -0.089 0.000 2.079 118 L HA -0.108 4.227 4.340 -0.008 0.000 0.210 118 L C 2.885 179.563 176.870 -0.319 0.000 1.081 118 L CA 1.362 56.178 54.840 -0.039 0.000 0.752 118 L CB -0.441 41.787 42.059 0.282 0.000 0.896 118 L HN 0.177 nan 8.230 nan 0.000 0.433 119 R N 0.060 120.235 120.500 -0.542 0.000 2.075 119 R HA -0.163 4.172 4.340 -0.008 0.000 0.232 119 R C 2.510 178.450 176.300 -0.601 0.000 1.126 119 R CA 1.194 56.655 56.100 -1.066 0.000 0.963 119 R CB -0.097 29.814 30.300 -0.649 0.000 0.858 119 R HN 0.199 nan 8.270 nan 0.000 0.435 120 R N 0.374 120.656 120.500 -0.364 0.000 2.096 120 R HA -0.091 4.244 4.340 -0.008 0.000 0.235 120 R C 2.163 178.311 176.300 -0.253 0.000 1.127 120 R CA 1.285 57.239 56.100 -0.245 0.000 0.968 120 R CB -0.145 30.052 30.300 -0.172 0.000 0.861 120 R HN 0.268 nan 8.270 nan 0.000 0.440 121 L N -0.834 120.147 121.223 -0.403 0.000 2.095 121 L HA -0.115 4.221 4.340 -0.008 0.000 0.204 121 L C 1.260 177.849 176.870 -0.469 0.000 1.080 121 L CA 1.083 55.593 54.840 -0.549 0.000 0.759 121 L CB -0.067 41.360 42.059 -1.052 0.000 0.914 121 L HN 0.252 nan 8.230 nan 0.000 0.439 122 Y N -1.227 119.004 120.300 -0.114 0.000 2.453 122 Y HA 0.343 4.889 4.550 -0.008 0.000 0.247 122 Y C 1.509 177.466 175.900 0.095 0.000 1.124 122 Y CA -0.756 57.348 58.100 0.007 0.000 1.243 122 Y CB -0.741 37.770 38.460 0.086 0.000 1.213 122 Y HN -0.069 nan 8.280 nan 0.000 0.523 123 G N 0.000 108.765 108.800 -0.058 0.000 5.446 123 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 123 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 123 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925