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 1mmf_1_G DATA FIRST_RESID 10 DATA SEQUENCE DYPLATRCPE HILTPTGKPL TDITLEKVLS GEVGPQDVRI SRQTLEYQAQ DATA SEQUENCE IAEQMQRHAV ARNFRRAAEL IAIPDERILA IYNALRPFRS SQAELLAIAD DATA SEQUENCE ELEHTWHATV NAAFVRESAE VYQQRHKLRK GS 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.457 176.300 0.262 0.000 2.045 10 D CA 0.000 54.102 54.000 0.170 0.000 0.868 10 D CB 0.000 40.867 40.800 0.112 0.000 0.688 11 Y N 1.314 121.672 120.300 0.097 0.000 2.524 11 Y HA 0.740 5.290 4.550 0.000 0.000 0.344 11 Y C -2.469 173.469 175.900 0.064 0.000 1.012 11 Y CA -1.924 56.241 58.100 0.108 0.000 1.068 11 Y CB 1.600 40.108 38.460 0.081 0.000 1.249 11 Y HN 0.233 nan 8.280 nan 0.000 0.468 12 P HA 0.193 nan 4.420 nan 0.000 0.274 12 P C 0.723 177.795 177.300 -0.381 0.000 1.231 12 P CA -0.253 62.273 63.100 -0.957 0.000 0.790 12 P CB 0.985 32.285 31.700 -0.666 0.000 0.951 13 L N 1.285 122.306 121.223 -0.337 0.000 2.141 13 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 13 L C 1.971 178.720 176.870 -0.203 0.000 1.094 13 L CA 1.510 56.219 54.840 -0.218 0.000 0.763 13 L CB -0.570 41.334 42.059 -0.258 0.000 0.908 13 L HN 0.484 nan 8.230 nan 0.000 0.437 14 A N 0.341 123.042 122.820 -0.199 0.000 1.836 14 A HA -0.327 3.992 4.320 -0.002 0.000 0.215 14 A C 2.330 179.847 177.584 -0.111 0.000 1.214 14 A CA 3.150 55.102 52.037 -0.141 0.000 0.636 14 A CB -1.457 17.466 19.000 -0.129 0.000 0.847 14 A HN 0.554 nan 8.150 nan 0.000 0.451 15 T N -1.603 112.889 114.554 -0.103 0.000 2.653 15 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 15 T C 1.010 175.676 174.700 -0.055 0.000 1.035 15 T CA 1.614 63.673 62.100 -0.067 0.000 1.154 15 T CB -0.405 68.430 68.868 -0.055 0.000 0.862 15 T HN 0.293 nan 8.240 nan 0.000 0.441 16 R N 0.686 121.148 120.500 -0.063 0.000 2.419 16 R HA 0.458 4.797 4.340 -0.002 0.000 0.305 16 R C 0.040 176.304 176.300 -0.061 0.000 1.242 16 R CA -0.110 55.963 56.100 -0.044 0.000 1.105 16 R CB -1.043 29.246 30.300 -0.018 0.000 1.116 16 R HN 0.545 nan 8.270 nan 0.000 0.523 17 C N 4.465 123.740 119.300 -0.042 0.000 3.547 17 C HA -0.059 4.400 4.460 -0.002 0.000 0.299 17 C C -1.149 173.817 174.990 -0.040 0.000 1.148 17 C CA -0.400 58.600 59.018 -0.030 0.000 2.364 17 C CB -0.356 27.362 27.740 -0.036 0.000 1.453 17 C HN 0.766 nan 8.230 nan 0.000 0.549 18 P HA 0.085 nan 4.420 nan 0.000 0.255 18 P C 0.816 178.092 177.300 -0.039 0.000 1.248 18 P CA 0.850 63.917 63.100 -0.056 0.000 0.807 18 P CB 0.170 31.833 31.700 -0.062 0.000 1.150 19 E N -0.967 119.227 120.200 -0.009 0.000 2.347 19 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 19 E C 1.412 177.947 176.600 -0.109 0.000 1.008 19 E CA 0.804 57.182 56.400 -0.036 0.000 0.852 19 E CB -0.459 29.244 29.700 0.005 0.000 0.783 19 E HN 0.485 nan 8.360 nan 0.000 0.505 20 H N -0.469 118.558 119.070 -0.072 0.000 2.592 20 H HA 0.259 4.814 4.556 -0.002 0.000 0.279 20 H C -0.174 175.099 175.328 -0.091 0.000 1.089 20 H CA -0.141 55.863 56.048 -0.073 0.000 1.150 20 H CB 0.549 30.267 29.762 -0.073 0.000 1.575 20 H HN 0.092 nan 8.280 nan 0.000 0.547 21 I N 2.790 123.337 120.570 -0.037 0.000 2.312 21 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 21 I C -0.335 175.742 176.117 -0.067 0.000 1.031 21 I CA -0.029 61.229 61.300 -0.069 0.000 1.293 21 I CB 0.907 38.853 38.000 -0.090 0.000 1.403 21 I HN -0.111 nan 8.210 nan 0.000 0.484 22 L N 5.586 126.775 121.223 -0.057 0.000 2.354 22 L HA 0.535 4.874 4.340 -0.002 0.000 0.269 22 L C 0.538 177.381 176.870 -0.046 0.000 1.005 22 L CA -0.848 53.960 54.840 -0.054 0.000 0.819 22 L CB 2.035 44.066 42.059 -0.047 0.000 1.311 22 L HN 0.556 nan 8.230 nan 0.000 0.423 23 T N -2.364 112.164 114.554 -0.043 0.000 2.788 23 T HA 0.238 4.587 4.350 -0.002 0.000 0.287 23 T C -1.603 173.079 174.700 -0.030 0.000 1.007 23 T CA -1.464 60.613 62.100 -0.039 0.000 1.005 23 T CB 1.000 69.846 68.868 -0.036 0.000 1.012 23 T HN 0.508 nan 8.240 nan 0.000 0.530 24 P HA -0.107 nan 4.420 nan 0.000 0.222 24 P C 1.495 178.790 177.300 -0.009 0.000 1.147 24 P CA 1.268 64.359 63.100 -0.016 0.000 0.790 24 P CB -0.465 31.224 31.700 -0.018 0.000 0.780 25 T N -4.753 109.793 114.554 -0.014 0.000 3.035 25 T HA 0.209 4.558 4.350 -0.002 0.000 0.268 25 T C 1.698 176.391 174.700 -0.012 0.000 1.109 25 T CA 1.108 63.203 62.100 -0.010 0.000 1.119 25 T CB -0.785 68.076 68.868 -0.012 0.000 0.900 25 T HN 0.273 nan 8.240 nan 0.000 0.503 26 G N 1.109 109.898 108.800 -0.019 0.000 2.218 26 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 26 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 26 G C 0.014 174.892 174.900 -0.037 0.000 0.994 26 G CA -0.292 44.793 45.100 -0.025 0.000 0.637 26 G HN 0.614 nan 8.290 nan 0.000 0.505 27 K N 1.655 122.034 120.400 -0.035 0.000 2.401 27 K HA 0.399 4.718 4.320 -0.002 0.000 0.278 27 K C -2.467 174.102 176.600 -0.052 0.000 1.018 27 K CA -1.308 54.954 56.287 -0.041 0.000 0.981 27 K CB 0.820 33.299 32.500 -0.034 0.000 0.933 27 K HN 0.122 nan 8.250 nan 0.000 0.477 28 P HA -0.022 nan 4.420 nan 0.000 0.274 28 P C 0.471 177.734 177.300 -0.061 0.000 1.231 28 P CA -0.467 62.589 63.100 -0.074 0.000 0.790 28 P CB 0.542 32.189 31.700 -0.089 0.000 0.951 29 L N 3.054 124.239 121.223 -0.063 0.000 2.127 29 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 29 L C 1.830 178.670 176.870 -0.050 0.000 1.089 29 L CA 2.659 57.465 54.840 -0.057 0.000 0.757 29 L CB -1.826 40.196 42.059 -0.062 0.000 0.899 29 L HN 0.461 nan 8.230 nan 0.000 0.434 30 T N -4.948 109.574 114.554 -0.052 0.000 3.098 30 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 30 T C 1.415 176.091 174.700 -0.040 0.000 1.145 30 T CA 1.110 63.184 62.100 -0.045 0.000 1.092 30 T CB -0.510 68.331 68.868 -0.046 0.000 0.908 30 T HN 0.325 nan 8.240 nan 0.000 0.526 31 D N 0.848 121.223 120.400 -0.041 0.000 2.327 31 D HA 0.138 4.777 4.640 -0.002 0.000 0.205 31 D C 0.794 177.075 176.300 -0.031 0.000 0.989 31 D CA -0.002 53.977 54.000 -0.035 0.000 0.873 31 D CB -0.004 40.774 40.800 -0.037 0.000 0.955 31 D HN 0.379 nan 8.370 nan 0.000 0.515 32 I N 2.565 123.115 120.570 -0.033 0.000 2.734 32 I HA 0.008 4.177 4.170 -0.002 0.000 0.301 32 I C 0.262 176.363 176.117 -0.027 0.000 1.127 32 I CA 0.492 61.774 61.300 -0.030 0.000 2.292 32 I CB -2.143 35.837 38.000 -0.033 0.000 1.590 32 I HN -0.275 nan 8.210 nan 0.000 1.053 33 T N 3.019 117.559 114.554 -0.024 0.000 2.934 33 T HA 0.249 4.598 4.350 -0.002 0.000 0.283 33 T C 1.245 175.935 174.700 -0.018 0.000 1.005 33 T CA -0.579 61.508 62.100 -0.021 0.000 1.041 33 T CB 2.462 71.318 68.868 -0.020 0.000 1.042 33 T HN 0.352 nan 8.240 nan 0.000 0.505 34 L N 1.503 122.716 121.223 -0.016 0.000 2.131 34 L HA -0.016 4.323 4.340 -0.002 0.000 0.210 34 L C 2.122 178.985 176.870 -0.013 0.000 1.092 34 L CA 1.850 56.681 54.840 -0.014 0.000 0.759 34 L CB -0.721 41.331 42.059 -0.013 0.000 0.903 34 L HN 0.713 nan 8.230 nan 0.000 0.435 35 E N -0.554 119.639 120.200 -0.013 0.000 2.072 35 E HA -0.189 4.160 4.350 -0.002 0.000 0.190 35 E C 2.032 178.625 176.600 -0.012 0.000 0.982 35 E CA 1.095 57.487 56.400 -0.012 0.000 0.803 35 E CB -0.066 29.627 29.700 -0.012 0.000 0.755 35 E HN 0.507 nan 8.360 nan 0.000 0.453 36 K N 0.426 120.817 120.400 -0.014 0.000 2.288 36 K HA -0.049 4.270 4.320 -0.002 0.000 0.201 36 K C 1.996 178.588 176.600 -0.014 0.000 1.048 36 K CA 0.585 56.863 56.287 -0.015 0.000 0.956 36 K CB 0.221 32.711 32.500 -0.017 0.000 0.746 36 K HN -0.006 nan 8.250 nan 0.000 0.461 37 V N 1.417 121.322 119.914 -0.014 0.000 2.488 37 V HA -0.149 3.969 4.120 -0.002 0.000 0.246 37 V C 2.035 178.123 176.094 -0.011 0.000 1.046 37 V CA 1.249 63.541 62.300 -0.013 0.000 1.053 37 V CB -0.240 31.574 31.823 -0.014 0.000 0.679 37 V HN 0.245 nan 8.190 nan 0.000 0.458 38 L N 0.657 121.873 121.223 -0.010 0.000 2.072 38 L HA -0.081 4.258 4.340 -0.002 0.000 0.205 38 L C 2.490 179.355 176.870 -0.008 0.000 1.079 38 L CA 1.683 56.518 54.840 -0.009 0.000 0.752 38 L CB -0.565 41.488 42.059 -0.009 0.000 0.906 38 L HN 0.505 nan 8.230 nan 0.000 0.436 39 S N -0.204 115.491 115.700 -0.009 0.000 2.660 39 S HA 0.026 4.495 4.470 -0.002 0.000 0.228 39 S C 1.637 176.232 174.600 -0.008 0.000 0.966 39 S CA 0.512 58.706 58.200 -0.008 0.000 0.940 39 S CB -0.313 62.882 63.200 -0.009 0.000 0.773 39 S HN 0.607 nan 8.310 nan 0.000 0.535 40 G N 1.105 109.900 108.800 -0.008 0.000 2.257 40 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.267 40 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.267 40 G C 0.661 175.556 174.900 -0.009 0.000 0.984 40 G CA 0.800 45.895 45.100 -0.008 0.000 0.626 40 G HN 0.636 nan 8.290 nan 0.000 0.540 41 E N 0.066 120.260 120.200 -0.010 0.000 2.012 41 E HA -0.007 4.342 4.350 -0.002 0.000 0.197 41 E C 1.178 177.771 176.600 -0.013 0.000 1.007 41 E CA 1.375 57.768 56.400 -0.011 0.000 0.816 41 E CB -0.125 29.567 29.700 -0.013 0.000 0.762 41 E HN 0.407 nan 8.360 nan 0.000 0.451 42 V N 0.809 120.714 119.914 -0.014 0.000 2.614 42 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 42 V C 0.623 176.708 176.094 -0.014 0.000 1.049 42 V CA 0.412 62.702 62.300 -0.016 0.000 1.038 42 V CB 1.031 32.843 31.823 -0.019 0.000 0.980 42 V HN 0.415 nan 8.190 nan 0.000 0.481 43 G N 4.223 113.015 108.800 -0.014 0.000 2.714 43 G HA2 0.566 4.525 3.960 -0.002 0.000 0.292 43 G HA3 0.566 4.525 3.960 -0.002 0.000 0.292 43 G C -2.301 172.590 174.900 -0.015 0.000 1.308 43 G CA -1.224 43.869 45.100 -0.013 0.000 0.964 43 G HN 0.492 nan 8.290 nan 0.000 0.484 44 P HA -0.136 nan 4.420 nan 0.000 0.217 44 P C 1.547 178.836 177.300 -0.018 0.000 1.148 44 P CA 1.252 64.342 63.100 -0.016 0.000 0.834 44 P CB 0.251 31.943 31.700 -0.013 0.000 0.783 45 Q N -1.286 118.504 119.800 -0.016 0.000 2.435 45 Q HA -0.082 4.257 4.340 -0.002 0.000 0.207 45 Q C 1.158 177.146 176.000 -0.020 0.000 0.956 45 Q CA 0.718 56.511 55.803 -0.017 0.000 0.917 45 Q CB -0.249 28.482 28.738 -0.011 0.000 0.997 45 Q HN 0.419 nan 8.270 nan 0.000 0.497 46 D N 0.680 121.067 120.400 -0.021 0.000 2.197 46 D HA -0.061 4.578 4.640 -0.002 0.000 0.212 46 D C 1.003 177.285 176.300 -0.030 0.000 0.963 46 D CA 0.662 54.647 54.000 -0.024 0.000 0.864 46 D CB 0.237 41.023 40.800 -0.023 0.000 1.009 46 D HN 0.119 nan 8.370 nan 0.000 0.479 47 V N 0.735 120.631 119.914 -0.030 0.000 2.106 47 V HA 0.241 4.360 4.120 -0.002 0.000 0.235 47 V C 0.225 176.296 176.094 -0.039 0.000 1.454 47 V CA -0.014 62.265 62.300 -0.034 0.000 1.458 47 V CB -1.478 30.327 31.823 -0.031 0.000 1.506 47 V HN 0.006 nan 8.190 nan 0.000 0.498 48 R N 2.319 122.793 120.500 -0.043 0.000 2.795 48 R HA 0.639 4.978 4.340 -0.002 0.000 0.268 48 R C -1.214 175.053 176.300 -0.056 0.000 1.041 48 R CA -1.079 54.991 56.100 -0.050 0.000 0.927 48 R CB 2.505 32.776 30.300 -0.047 0.000 1.235 48 R HN 0.485 nan 8.270 nan 0.000 0.463 49 I N 1.540 122.071 120.570 -0.065 0.000 2.385 49 I HA 0.221 4.390 4.170 -0.002 0.000 0.294 49 I C 0.025 176.107 176.117 -0.059 0.000 0.988 49 I CA -0.103 61.154 61.300 -0.072 0.000 1.265 49 I CB 1.460 39.401 38.000 -0.099 0.000 1.388 49 I HN 0.733 nan 8.210 nan 0.000 0.480 50 S N 6.351 122.022 115.700 -0.049 0.000 2.610 50 S HA 0.317 4.786 4.470 -0.002 0.000 0.273 50 S C 1.095 175.680 174.600 -0.025 0.000 1.274 50 S CA -0.767 57.414 58.200 -0.031 0.000 1.023 50 S CB 1.449 64.635 63.200 -0.023 0.000 0.962 50 S HN 0.831 nan 8.310 nan 0.000 0.523 51 R N 0.417 120.912 120.500 -0.009 0.000 2.293 51 R HA -0.093 4.246 4.340 -0.002 0.000 0.219 51 R C 1.652 177.965 176.300 0.021 0.000 1.091 51 R CA 1.053 57.155 56.100 0.004 0.000 1.004 51 R CB -0.405 29.905 30.300 0.017 0.000 0.865 51 R HN 0.630 nan 8.270 nan 0.000 0.469 52 Q N 1.241 121.053 119.800 0.020 0.000 2.096 52 Q HA -0.026 4.313 4.340 -0.002 0.000 0.197 52 Q C 1.651 177.683 176.000 0.053 0.000 0.964 52 Q CA 2.267 58.093 55.803 0.039 0.000 0.838 52 Q CB -0.200 28.554 28.738 0.026 0.000 0.906 52 Q HN 0.352 nan 8.270 nan 0.000 0.444 53 T N 0.806 115.368 114.554 0.014 0.000 2.746 53 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 53 T C 1.683 176.404 174.700 0.035 0.000 1.039 53 T CA 1.153 63.258 62.100 0.009 0.000 1.142 53 T CB -0.234 68.606 68.868 -0.046 0.000 0.866 53 T HN 0.203 nan 8.240 nan 0.000 0.444 54 L N 0.701 121.914 121.223 -0.016 0.000 2.141 54 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 54 L C 2.763 179.676 176.870 0.071 0.000 1.094 54 L CA 1.171 55.980 54.840 -0.051 0.000 0.763 54 L CB -0.375 41.639 42.059 -0.074 0.000 0.908 54 L HN 0.240 nan 8.230 nan 0.000 0.437 55 E N -0.471 119.785 120.200 0.094 0.000 2.204 55 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 55 E C 1.946 178.632 176.600 0.142 0.000 0.989 55 E CA 1.190 57.658 56.400 0.113 0.000 0.824 55 E CB -0.204 29.552 29.700 0.093 0.000 0.756 55 E HN 0.422 nan 8.360 nan 0.000 0.477 56 Y N 0.784 121.109 120.300 0.041 0.000 2.153 56 Y HA -0.158 4.391 4.550 -0.001 0.000 0.289 56 Y C 2.093 178.049 175.900 0.094 0.000 1.127 56 Y CA 1.925 60.056 58.100 0.051 0.000 1.131 56 Y CB -0.097 38.381 38.460 0.030 0.000 0.995 56 Y HN 0.048 nan 8.280 nan 0.000 0.505 57 Q N 0.139 120.078 119.800 0.233 0.000 2.181 57 Q HA -0.179 4.160 4.340 -0.002 0.000 0.205 57 Q C 2.491 178.662 176.000 0.285 0.000 0.980 57 Q CA 1.287 57.243 55.803 0.255 0.000 0.862 57 Q CB -0.989 27.876 28.738 0.211 0.000 0.905 57 Q HN 0.609 nan 8.270 nan 0.000 0.429 58 A N 1.357 124.351 122.820 0.289 0.000 1.892 58 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 58 A C 2.143 179.734 177.584 0.011 0.000 1.188 58 A CA 1.826 53.978 52.037 0.193 0.000 0.631 58 A CB -0.542 18.548 19.000 0.151 0.000 0.822 58 A HN 0.437 nan 8.150 nan 0.000 0.447 59 Q N -0.789 118.984 119.800 -0.045 0.000 2.046 59 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 59 Q C 2.109 178.011 176.000 -0.164 0.000 0.975 59 Q CA 1.223 56.949 55.803 -0.129 0.000 0.836 59 Q CB -0.289 28.335 28.738 -0.189 0.000 0.896 59 Q HN 0.612 nan 8.270 nan 0.000 0.428 60 I N 1.108 121.573 120.570 -0.175 0.000 2.151 60 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 60 I C 2.402 178.441 176.117 -0.131 0.000 1.080 60 I CA 1.600 62.817 61.300 -0.138 0.000 1.339 60 I CB -1.425 36.558 38.000 -0.028 0.000 1.039 60 I HN 0.169 nan 8.210 nan 0.000 0.409 61 A N 1.388 124.147 122.820 -0.101 0.000 1.877 61 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 61 A C 2.198 179.630 177.584 -0.253 0.000 1.186 61 A CA 1.774 53.714 52.037 -0.161 0.000 0.620 61 A CB -0.797 18.089 19.000 -0.190 0.000 0.822 61 A HN 0.667 nan 8.150 nan 0.000 0.443 62 E N -0.259 119.759 120.200 -0.303 0.000 2.265 62 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 62 E C 1.635 177.969 176.600 -0.443 0.000 0.996 62 E CA 1.246 57.311 56.400 -0.558 0.000 0.832 62 E CB -0.391 29.034 29.700 -0.459 0.000 0.756 62 E HN 0.767 nan 8.360 nan 0.000 0.491 63 Q N -0.436 119.216 119.800 -0.246 0.000 2.444 63 Q HA 0.092 4.431 4.340 -0.002 0.000 0.206 63 Q C 1.053 176.969 176.000 -0.140 0.000 0.948 63 Q CA 0.444 56.151 55.803 -0.160 0.000 0.946 63 Q CB 0.159 28.822 28.738 -0.126 0.000 1.027 63 Q HN 0.230 nan 8.270 nan 0.000 0.513 64 M N -0.231 119.266 119.600 -0.171 0.000 2.405 64 M HA 0.064 4.543 4.480 -0.002 0.000 0.292 64 M C -0.482 175.751 176.300 -0.113 0.000 1.111 64 M CA 0.338 55.559 55.300 -0.131 0.000 0.979 64 M CB 0.860 33.375 32.600 -0.141 0.000 1.426 64 M HN -0.068 nan 8.290 nan 0.000 0.509 65 Q N -0.969 118.745 119.800 -0.144 0.000 2.416 65 Q HA -0.222 4.117 4.340 -0.002 0.000 0.235 65 Q C -0.318 175.683 176.000 0.002 0.000 0.773 65 Q CA 1.028 56.815 55.803 -0.026 0.000 1.286 65 Q CB -1.879 26.883 28.738 0.040 0.000 1.556 65 Q HN 0.552 nan 8.270 nan 0.000 0.650 66 R N 0.394 120.806 120.500 -0.146 0.000 4.231 66 R HA 0.213 4.552 4.340 -0.002 0.000 0.250 66 R C 0.759 176.964 176.300 -0.158 0.000 1.600 66 R CA -0.226 55.807 56.100 -0.111 0.000 1.523 66 R CB 0.045 30.260 30.300 -0.141 0.000 1.422 66 R HN 0.291 nan 8.270 nan 0.000 0.759 67 H N 1.040 120.054 119.070 -0.093 0.000 2.352 67 H HA -0.142 4.412 4.556 -0.003 0.000 0.299 67 H C 2.204 177.466 175.328 -0.111 0.000 1.097 67 H CA 1.972 57.966 56.048 -0.090 0.000 1.311 67 H CB 0.085 29.811 29.762 -0.060 0.000 1.377 67 H HN 0.493 nan 8.280 nan 0.000 0.504 68 A N 0.695 123.533 122.820 0.031 0.000 1.903 68 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 68 A C 2.617 180.124 177.584 -0.129 0.000 1.191 68 A CA 2.438 54.455 52.037 -0.034 0.000 0.638 68 A CB -1.233 17.750 19.000 -0.029 0.000 0.823 68 A HN 0.409 nan 8.150 nan 0.000 0.451 69 V N -2.386 117.396 119.914 -0.219 0.000 2.548 69 V HA 0.050 4.169 4.120 -0.002 0.000 0.249 69 V C 2.435 178.148 176.094 -0.635 0.000 1.055 69 V CA 1.906 63.941 62.300 -0.443 0.000 1.065 69 V CB -1.106 30.406 31.823 -0.518 0.000 0.681 69 V HN 0.580 nan 8.190 nan 0.000 0.462 70 A N 0.536 123.116 122.820 -0.400 0.000 1.933 70 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 70 A C 2.402 179.916 177.584 -0.116 0.000 1.175 70 A CA 1.844 53.724 52.037 -0.262 0.000 0.628 70 A CB -0.624 18.285 19.000 -0.151 0.000 0.814 70 A HN 0.590 nan 8.150 nan 0.000 0.444 71 R N -0.574 119.872 120.500 -0.091 0.000 2.081 71 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 71 R C 2.246 178.527 176.300 -0.031 0.000 1.131 71 R CA 1.566 57.647 56.100 -0.031 0.000 0.960 71 R CB -0.396 29.895 30.300 -0.015 0.000 0.856 71 R HN 0.696 nan 8.270 nan 0.000 0.436 72 N N 0.570 119.222 118.700 -0.081 0.000 2.084 72 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 72 N C 1.475 177.067 175.510 0.137 0.000 1.030 72 N CA 1.558 54.591 53.050 -0.028 0.000 0.849 72 N CB -0.243 38.203 38.487 -0.067 0.000 1.012 72 N HN 0.009 nan 8.380 nan 0.000 0.423 73 F N 1.200 121.128 119.950 -0.036 0.000 2.126 73 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 73 F C 2.338 178.122 175.800 -0.028 0.000 1.096 73 F CA 0.979 58.962 58.000 -0.028 0.000 1.255 73 F CB -0.820 38.173 39.000 -0.013 0.000 0.997 73 F HN 0.157 nan 8.300 nan 0.000 0.479 74 R N -0.399 120.206 120.500 0.176 0.000 2.148 74 R HA -0.097 4.242 4.340 -0.002 0.000 0.227 74 R C 2.282 178.608 176.300 0.043 0.000 1.103 74 R CA 0.786 56.939 56.100 0.089 0.000 0.983 74 R CB -0.298 30.040 30.300 0.063 0.000 0.874 74 R HN 0.218 nan 8.270 nan 0.000 0.451 75 R N 0.556 121.068 120.500 0.020 0.000 2.090 75 R HA -0.019 4.320 4.340 -0.002 0.000 0.228 75 R C 2.133 178.404 176.300 -0.047 0.000 1.110 75 R CA 1.225 57.299 56.100 -0.044 0.000 0.973 75 R CB -0.081 30.151 30.300 -0.115 0.000 0.869 75 R HN 0.173 nan 8.270 nan 0.000 0.440 76 A N 0.498 123.312 122.820 -0.009 0.000 1.969 76 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 76 A C 2.263 179.826 177.584 -0.035 0.000 1.169 76 A CA 1.419 53.439 52.037 -0.028 0.000 0.635 76 A CB -0.590 18.413 19.000 0.005 0.000 0.810 76 A HN 0.470 nan 8.150 nan 0.000 0.445 77 A N 0.333 123.149 122.820 -0.007 0.000 1.940 77 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 77 A C 1.803 179.383 177.584 -0.007 0.000 1.176 77 A CA 1.620 53.653 52.037 -0.006 0.000 0.631 77 A CB -0.565 18.447 19.000 0.021 0.000 0.814 77 A HN 0.652 nan 8.150 nan 0.000 0.446 78 E N -0.368 119.830 120.200 -0.003 0.000 2.409 78 E HA -0.048 4.301 4.350 -0.002 0.000 0.198 78 E C 1.151 177.730 176.600 -0.036 0.000 1.024 78 E CA 0.616 57.022 56.400 0.010 0.000 0.861 78 E CB -0.192 29.521 29.700 0.021 0.000 0.788 78 E HN 0.665 nan 8.360 nan 0.000 0.521 79 L N 0.484 121.657 121.223 -0.083 0.000 2.640 79 L HA 0.169 4.508 4.340 -0.002 0.000 0.230 79 L C 2.148 178.912 176.870 -0.176 0.000 1.123 79 L CA -0.156 54.589 54.840 -0.159 0.000 0.900 79 L CB 0.038 42.011 42.059 -0.144 0.000 1.146 79 L HN 0.137 nan 8.230 nan 0.000 0.484 80 I N 0.733 121.234 120.570 -0.115 0.000 2.286 80 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 80 I C 2.497 178.541 176.117 -0.121 0.000 1.115 80 I CA 1.470 62.709 61.300 -0.101 0.000 1.392 80 I CB 0.221 38.187 38.000 -0.057 0.000 1.065 80 I HN 0.271 nan 8.210 nan 0.000 0.418 81 A N 1.118 123.861 122.820 -0.128 0.000 1.968 81 A HA 0.080 4.399 4.320 -0.002 0.000 0.217 81 A C 1.322 178.688 177.584 -0.364 0.000 1.169 81 A CA 0.264 52.232 52.037 -0.115 0.000 0.638 81 A CB -0.611 18.435 19.000 0.076 0.000 0.812 81 A HN 0.434 nan 8.150 nan 0.000 0.446 82 I N 1.466 121.607 120.570 -0.715 0.000 2.752 82 I HA 0.029 4.197 4.170 -0.002 0.000 0.289 82 I C -2.161 173.694 176.117 -0.435 0.000 1.197 82 I CA -1.412 59.292 61.300 -0.993 0.000 1.432 82 I CB 0.243 37.671 38.000 -0.953 0.000 1.359 82 I HN 0.094 nan 8.210 nan 0.000 0.571 83 P HA -0.003 nan 4.420 nan 0.000 0.267 83 P C 0.061 177.299 177.300 -0.103 0.000 1.200 83 P CA -0.063 62.968 63.100 -0.114 0.000 0.772 83 P CB 0.537 32.223 31.700 -0.023 0.000 0.855 84 D N 1.334 121.695 120.400 -0.065 0.000 2.123 84 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 84 D C 1.448 177.731 176.300 -0.027 0.000 0.992 84 D CA 1.575 55.544 54.000 -0.050 0.000 0.833 84 D CB -0.229 40.550 40.800 -0.035 0.000 0.954 84 D HN 0.565 nan 8.370 nan 0.000 0.455 85 E N -0.312 119.881 120.200 -0.011 0.000 2.268 85 E HA -0.134 4.214 4.350 -0.002 0.000 0.195 85 E C 1.942 178.551 176.600 0.015 0.000 0.995 85 E CA 0.486 56.892 56.400 0.010 0.000 0.836 85 E CB 0.173 29.884 29.700 0.018 0.000 0.763 85 E HN -0.051 nan 8.360 nan 0.000 0.491 86 R N 0.584 121.082 120.500 -0.003 0.000 2.161 86 R HA 0.011 4.350 4.340 -0.002 0.000 0.213 86 R C 1.790 178.082 176.300 -0.013 0.000 1.055 86 R CA 0.667 56.769 56.100 0.003 0.000 0.996 86 R CB -0.096 30.201 30.300 -0.005 0.000 0.901 86 R HN 0.089 nan 8.270 nan 0.000 0.456 87 I N 0.558 121.104 120.570 -0.041 0.000 2.202 87 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 87 I C 2.015 178.166 176.117 0.057 0.000 1.091 87 I CA 1.191 62.475 61.300 -0.027 0.000 1.368 87 I CB -0.911 37.053 38.000 -0.061 0.000 1.058 87 I HN 0.195 nan 8.210 nan 0.000 0.410 88 L N 0.611 121.872 121.223 0.063 0.000 2.079 88 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 88 L C 2.778 179.722 176.870 0.123 0.000 1.081 88 L CA 1.348 56.264 54.840 0.126 0.000 0.752 88 L CB -0.669 41.441 42.059 0.085 0.000 0.896 88 L HN 0.193 nan 8.230 nan 0.000 0.433 89 A N 0.272 123.137 122.820 0.074 0.000 1.898 89 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 89 A C 2.188 179.807 177.584 0.058 0.000 1.181 89 A CA 1.371 53.442 52.037 0.056 0.000 0.620 89 A CB -0.567 18.463 19.000 0.050 0.000 0.819 89 A HN 0.342 nan 8.150 nan 0.000 0.442 90 I N -1.740 118.875 120.570 0.074 0.000 2.315 90 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 90 I C 2.478 178.663 176.117 0.114 0.000 1.117 90 I CA 1.538 62.888 61.300 0.082 0.000 1.404 90 I CB -0.388 37.657 38.000 0.075 0.000 1.071 90 I HN 0.554 nan 8.210 nan 0.000 0.419 91 Y N 2.392 122.712 120.300 0.033 0.000 2.114 91 Y HA -0.242 4.307 4.550 -0.002 0.000 0.284 91 Y C 2.379 178.310 175.900 0.053 0.000 1.143 91 Y CA 1.531 59.658 58.100 0.045 0.000 1.135 91 Y CB -0.655 37.821 38.460 0.027 0.000 0.980 91 Y HN 0.148 nan 8.280 nan 0.000 0.499 92 N N 0.687 119.224 118.700 -0.271 0.000 2.149 92 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 92 N C 1.932 177.327 175.510 -0.192 0.000 1.019 92 N CA 1.547 54.397 53.050 -0.334 0.000 0.857 92 N CB -0.666 37.750 38.487 -0.117 0.000 0.997 92 N HN 0.544 nan 8.380 nan 0.000 0.426 93 A N 0.399 123.175 122.820 -0.075 0.000 2.067 93 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 93 A C 1.930 179.524 177.584 0.016 0.000 1.158 93 A CA 0.686 52.716 52.037 -0.012 0.000 0.661 93 A CB -0.170 18.842 19.000 0.020 0.000 0.801 93 A HN 0.095 nan 8.150 nan 0.000 0.452 94 L N -0.311 120.914 121.223 0.004 0.000 2.418 94 L HA 0.135 4.474 4.340 -0.002 0.000 0.218 94 L C 1.246 178.189 176.870 0.123 0.000 1.125 94 L CA 0.751 55.651 54.840 0.101 0.000 0.835 94 L CB -1.073 41.069 42.059 0.139 0.000 0.953 94 L HN 0.356 nan 8.230 nan 0.000 0.454 95 R N 0.331 120.780 120.500 -0.086 0.000 2.827 95 R HA 0.096 4.435 4.340 -0.002 0.000 0.269 95 R C -2.024 174.178 176.300 -0.163 0.000 1.048 95 R CA -1.619 54.387 56.100 -0.157 0.000 1.173 95 R CB -0.616 29.532 30.300 -0.254 0.000 1.070 95 R HN -0.034 nan 8.270 nan 0.000 0.498 96 P HA -0.100 nan 4.420 nan 0.000 0.262 96 P C -0.505 176.529 177.300 -0.444 0.000 1.182 96 P CA 0.738 63.446 63.100 -0.654 0.000 0.761 96 P CB 0.034 31.254 31.700 -0.799 0.000 0.795 97 F N -0.264 119.646 119.950 -0.066 0.000 2.825 97 F HA -0.350 4.176 4.527 -0.001 0.000 0.358 97 F C 1.754 177.558 175.800 0.007 0.000 0.639 97 F CA 0.287 58.276 58.000 -0.017 0.000 1.153 97 F CB -1.151 37.834 39.000 -0.025 0.000 1.610 97 F HN 0.385 nan 8.300 nan 0.000 0.305 98 R N 0.614 121.188 120.500 0.124 0.000 2.092 98 R HA 0.095 4.434 4.340 -0.002 0.000 0.231 98 R C 0.765 177.120 176.300 0.091 0.000 1.119 98 R CA 1.263 57.415 56.100 0.088 0.000 0.970 98 R CB -0.421 29.897 30.300 0.031 0.000 0.864 98 R HN 0.273 nan 8.270 nan 0.000 0.440 99 S N 0.412 116.179 115.700 0.112 0.000 2.648 99 S HA 0.391 4.860 4.470 -0.002 0.000 0.305 99 S C -0.084 174.581 174.600 0.109 0.000 1.094 99 S CA -0.804 57.454 58.200 0.096 0.000 0.983 99 S CB 2.287 65.532 63.200 0.076 0.000 1.101 99 S HN 0.320 nan 8.310 nan 0.000 0.514 100 S N 0.079 115.824 115.700 0.076 0.000 2.690 100 S HA 0.341 4.810 4.470 -0.002 0.000 0.291 100 S C 0.862 175.491 174.600 0.048 0.000 1.138 100 S CA -0.595 57.646 58.200 0.069 0.000 1.013 100 S CB 1.178 64.408 63.200 0.051 0.000 1.053 100 S HN 0.766 nan 8.310 nan 0.000 0.539 101 Q N 0.649 120.473 119.800 0.040 0.000 2.135 101 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 101 Q C 2.180 178.182 176.000 0.004 0.000 0.981 101 Q CA 1.755 57.566 55.803 0.013 0.000 0.856 101 Q CB -0.673 28.071 28.738 0.011 0.000 0.902 101 Q HN 0.949 nan 8.270 nan 0.000 0.425 102 A N 0.464 123.292 122.820 0.014 0.000 1.969 102 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 102 A C 1.686 179.279 177.584 0.015 0.000 1.169 102 A CA 1.461 53.506 52.037 0.013 0.000 0.635 102 A CB -0.334 18.675 19.000 0.016 0.000 0.810 102 A HN 0.474 nan 8.150 nan 0.000 0.445 103 E N -0.229 119.983 120.200 0.019 0.000 2.152 103 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 103 E C 1.860 178.470 176.600 0.017 0.000 0.983 103 E CA 0.765 57.179 56.400 0.023 0.000 0.818 103 E CB -0.187 29.531 29.700 0.031 0.000 0.758 103 E HN 0.602 nan 8.360 nan 0.000 0.467 104 L N 0.590 121.812 121.223 -0.001 0.000 2.072 104 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 104 L C 2.336 179.196 176.870 -0.016 0.000 1.079 104 L CA 0.742 55.567 54.840 -0.026 0.000 0.752 104 L CB -0.249 41.755 42.059 -0.093 0.000 0.906 104 L HN 0.182 nan 8.230 nan 0.000 0.436 105 L N -0.418 120.797 121.223 -0.013 0.000 2.275 105 L HA -0.151 4.188 4.340 -0.002 0.000 0.215 105 L C 2.706 179.589 176.870 0.021 0.000 1.119 105 L CA 0.820 55.659 54.840 -0.001 0.000 0.790 105 L CB -0.609 41.449 42.059 -0.001 0.000 0.919 105 L HN 0.242 nan 8.230 nan 0.000 0.443 106 A N 0.123 122.958 122.820 0.025 0.000 1.970 106 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 106 A C 2.162 179.777 177.584 0.051 0.000 1.170 106 A CA 0.774 52.833 52.037 0.037 0.000 0.645 106 A CB -0.321 18.698 19.000 0.032 0.000 0.816 106 A HN 0.312 nan 8.150 nan 0.000 0.447 107 I N -0.163 120.437 120.570 0.050 0.000 2.315 107 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 107 I C 2.906 179.070 176.117 0.079 0.000 1.117 107 I CA 0.951 62.294 61.300 0.072 0.000 1.404 107 I CB -0.307 37.731 38.000 0.063 0.000 1.071 107 I HN 0.346 nan 8.210 nan 0.000 0.419 108 A N 0.495 123.347 122.820 0.053 0.000 1.933 108 A HA -0.227 4.091 4.320 -0.002 0.000 0.218 108 A C 1.948 179.560 177.584 0.048 0.000 1.175 108 A CA 1.920 53.985 52.037 0.048 0.000 0.628 108 A CB -0.487 18.528 19.000 0.025 0.000 0.814 108 A HN 0.316 nan 8.150 nan 0.000 0.444 109 D N -0.722 119.719 120.400 0.068 0.000 2.117 109 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 109 D C 1.935 178.300 176.300 0.109 0.000 0.982 109 D CA 1.409 55.481 54.000 0.121 0.000 0.828 109 D CB -0.272 40.600 40.800 0.119 0.000 0.967 109 D HN 0.732 nan 8.370 nan 0.000 0.464 110 E N 0.040 120.287 120.200 0.079 0.000 2.031 110 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 110 E C 2.093 178.735 176.600 0.069 0.000 0.994 110 E CA 0.499 56.928 56.400 0.048 0.000 0.800 110 E CB -0.050 29.714 29.700 0.106 0.000 0.752 110 E HN 0.004 nan 8.360 nan 0.000 0.447 111 L N 1.740 123.073 121.223 0.183 0.000 2.013 111 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 111 L C 2.390 179.311 176.870 0.085 0.000 1.073 111 L CA 2.203 57.190 54.840 0.244 0.000 0.753 111 L CB -0.809 41.342 42.059 0.154 0.000 0.890 111 L HN 0.294 nan 8.230 nan 0.000 0.432 112 E N -1.893 118.271 120.200 -0.059 0.000 2.028 112 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 112 E C 1.993 178.388 176.600 -0.342 0.000 0.988 112 E CA 1.127 57.386 56.400 -0.235 0.000 0.799 112 E CB -0.029 29.405 29.700 -0.444 0.000 0.755 112 E HN 0.599 nan 8.360 nan 0.000 0.447 113 H N -1.180 117.843 119.070 -0.079 0.000 2.547 113 H HA 0.125 4.680 4.556 -0.002 0.000 0.272 113 H C 1.649 176.728 175.328 -0.415 0.000 0.971 113 H CA 1.375 57.330 56.048 -0.155 0.000 1.245 113 H CB 0.570 30.284 29.762 -0.081 0.000 1.440 113 H HN 0.197 nan 8.280 nan 0.000 0.540 114 T N -1.042 113.270 114.554 -0.404 0.000 3.039 114 T HA -0.023 4.326 4.350 -0.002 0.000 0.250 114 T C 1.411 175.526 174.700 -0.975 0.000 1.052 114 T CA 0.329 61.992 62.100 -0.729 0.000 1.125 114 T CB 0.029 68.388 68.868 -0.847 0.000 0.908 114 T HN 0.410 nan 8.240 nan 0.000 0.473 115 W N 0.303 121.414 121.300 -0.315 0.000 2.975 115 W HA 0.280 4.940 4.660 -0.001 0.000 0.316 115 W C 0.397 176.833 176.519 -0.139 0.000 1.131 115 W CA -0.639 56.588 57.345 -0.197 0.000 1.624 115 W CB 0.299 29.711 29.460 -0.080 0.000 1.038 115 W HN 0.252 nan 8.180 nan 0.000 0.571 116 H N -0.777 118.382 119.070 0.148 0.000 2.921 116 H HA -0.199 4.356 4.556 -0.002 0.000 0.281 116 H C 0.735 176.112 175.328 0.082 0.000 1.165 116 H CA 1.008 57.100 56.048 0.074 0.000 1.151 116 H CB -1.849 27.955 29.762 0.070 0.000 1.311 116 H HN 0.234 nan 8.280 nan 0.000 0.361 117 A N 1.145 124.070 122.820 0.174 0.000 3.063 117 A HA 0.260 4.579 4.320 -0.002 0.000 0.263 117 A C 1.726 179.354 177.584 0.073 0.000 1.736 117 A CA 0.514 52.621 52.037 0.117 0.000 1.408 117 A CB -0.330 18.730 19.000 0.100 0.000 1.108 117 A HN 0.358 nan 8.150 nan 0.000 0.621 118 T N 0.120 114.714 114.554 0.067 0.000 2.620 118 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 118 T C 1.850 176.574 174.700 0.040 0.000 1.044 118 T CA 2.085 64.207 62.100 0.037 0.000 1.161 118 T CB -0.271 68.621 68.868 0.040 0.000 0.862 118 T HN 0.451 nan 8.240 nan 0.000 0.438 119 V N 1.813 121.753 119.914 0.044 0.000 2.667 119 V HA -0.076 4.043 4.120 -0.002 0.000 0.252 119 V C 2.132 178.267 176.094 0.068 0.000 1.065 119 V CA 1.467 63.797 62.300 0.050 0.000 1.083 119 V CB -0.496 31.347 31.823 0.033 0.000 0.692 119 V HN 0.447 nan 8.190 nan 0.000 0.468 120 N N 0.343 119.070 118.700 0.045 0.000 2.331 120 N HA -0.018 4.721 4.740 -0.002 0.000 0.180 120 N C 1.820 177.409 175.510 0.132 0.000 1.019 120 N CA 1.341 54.425 53.050 0.056 0.000 0.881 120 N CB -0.035 38.455 38.487 0.004 0.000 0.972 120 N HN 0.567 nan 8.380 nan 0.000 0.435 121 A N 1.010 123.882 122.820 0.087 0.000 1.898 121 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 121 A C 2.328 179.954 177.584 0.070 0.000 1.181 121 A CA 1.633 53.710 52.037 0.067 0.000 0.620 121 A CB -0.517 18.491 19.000 0.013 0.000 0.819 121 A HN 0.291 nan 8.150 nan 0.000 0.442 122 A N -1.359 121.509 122.820 0.079 0.000 1.929 122 A HA 0.051 4.370 4.320 -0.002 0.000 0.216 122 A C 1.987 179.625 177.584 0.090 0.000 1.176 122 A CA 1.334 53.410 52.037 0.065 0.000 0.628 122 A CB -0.669 18.368 19.000 0.061 0.000 0.816 122 A HN 0.608 nan 8.150 nan 0.000 0.444 123 F N 0.889 120.829 119.950 -0.017 0.000 2.095 123 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 123 F C 2.213 177.985 175.800 -0.047 0.000 1.104 123 F CA 2.212 60.200 58.000 -0.021 0.000 1.232 123 F CB -0.279 38.717 39.000 -0.008 0.000 0.987 123 F HN 0.036 nan 8.300 nan 0.000 0.475 124 V N 0.584 120.566 119.914 0.112 0.000 2.427 124 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 124 V C 2.386 178.397 176.094 -0.139 0.000 1.051 124 V CA 2.154 64.429 62.300 -0.041 0.000 1.048 124 V CB -0.704 31.148 31.823 0.047 0.000 0.666 124 V HN 0.267 nan 8.190 nan 0.000 0.456 125 R N -0.332 120.122 120.500 -0.077 0.000 2.189 125 R HA -0.140 4.199 4.340 -0.002 0.000 0.223 125 R C 2.307 178.531 176.300 -0.128 0.000 1.092 125 R CA 1.221 57.271 56.100 -0.084 0.000 0.989 125 R CB -0.134 30.145 30.300 -0.036 0.000 0.876 125 R HN 0.626 nan 8.270 nan 0.000 0.457 126 E N 0.257 120.356 120.200 -0.167 0.000 2.076 126 E HA -0.130 4.219 4.350 -0.002 0.000 0.190 126 E C 1.838 178.274 176.600 -0.273 0.000 0.979 126 E CA 1.221 57.506 56.400 -0.191 0.000 0.807 126 E CB 0.172 29.752 29.700 -0.201 0.000 0.761 126 E HN 0.291 nan 8.360 nan 0.000 0.454 127 S N 0.748 116.193 115.700 -0.424 0.000 2.368 127 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 127 S C 2.250 176.469 174.600 -0.636 0.000 1.030 127 S CA 1.065 58.902 58.200 -0.605 0.000 0.999 127 S CB -0.401 62.316 63.200 -0.806 0.000 0.844 127 S HN 0.336 nan 8.310 nan 0.000 0.459 128 A N 1.955 124.507 122.820 -0.447 0.000 1.892 128 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 128 A C 2.246 179.738 177.584 -0.152 0.000 1.188 128 A CA 2.006 53.873 52.037 -0.283 0.000 0.631 128 A CB -1.162 17.739 19.000 -0.166 0.000 0.822 128 A HN 0.767 nan 8.150 nan 0.000 0.447 129 E N -0.495 119.628 120.200 -0.128 0.000 2.077 129 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 129 E C 1.886 178.460 176.600 -0.043 0.000 0.989 129 E CA 1.476 57.833 56.400 -0.072 0.000 0.800 129 E CB -0.129 29.530 29.700 -0.068 0.000 0.746 129 E HN 0.331 nan 8.360 nan 0.000 0.452 130 V N 0.532 120.422 119.914 -0.040 0.000 2.358 130 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 130 V C 2.043 178.231 176.094 0.157 0.000 1.047 130 V CA 1.556 63.879 62.300 0.040 0.000 1.035 130 V CB -0.672 31.182 31.823 0.051 0.000 0.658 130 V HN 0.364 nan 8.190 nan 0.000 0.452 131 Y N 0.196 120.439 120.300 -0.095 0.000 2.293 131 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 131 Y C 2.654 178.502 175.900 -0.086 0.000 1.137 131 Y CA 0.963 59.013 58.100 -0.083 0.000 1.202 131 Y CB -0.762 37.655 38.460 -0.071 0.000 0.990 131 Y HN 0.276 nan 8.280 nan 0.000 0.537 132 Q N 0.854 120.697 119.800 0.072 0.000 2.016 132 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 132 Q C 1.863 177.768 176.000 -0.160 0.000 0.978 132 Q CA 1.767 57.555 55.803 -0.025 0.000 0.833 132 Q CB -0.100 28.624 28.738 -0.024 0.000 0.895 132 Q HN 0.596 nan 8.270 nan 0.000 0.427 133 Q N -0.174 119.548 119.800 -0.130 0.000 2.050 133 Q HA -0.093 4.245 4.340 -0.002 0.000 0.202 133 Q C 1.610 177.419 176.000 -0.318 0.000 0.980 133 Q CA 1.002 56.692 55.803 -0.189 0.000 0.840 133 Q CB -0.084 28.603 28.738 -0.084 0.000 0.898 133 Q HN 0.150 nan 8.270 nan 0.000 0.424 134 R N 0.692 121.089 120.500 -0.171 0.000 2.363 134 R HA 0.072 4.411 4.340 -0.002 0.000 0.236 134 R C -0.674 175.635 176.300 0.015 0.000 0.966 134 R CA 0.062 56.120 56.100 -0.071 0.000 1.100 134 R CB -0.676 29.614 30.300 -0.015 0.000 1.125 134 R HN 0.455 nan 8.270 nan 0.000 0.514 135 H N -0.114 118.988 119.070 0.053 0.000 2.680 135 H HA -0.117 4.437 4.556 -0.002 0.000 0.328 135 H C 0.564 175.966 175.328 0.124 0.000 1.139 135 H CA 0.528 56.629 56.048 0.089 0.000 1.124 135 H CB -0.835 28.978 29.762 0.085 0.000 1.584 135 H HN -0.006 nan 8.280 nan 0.000 0.410 136 K N 0.377 120.829 120.400 0.087 0.000 2.402 136 K HA 0.258 4.577 4.320 -0.002 0.000 0.204 136 K C 0.572 177.177 176.600 0.008 0.000 1.056 136 K CA -0.054 56.143 56.287 -0.150 0.000 1.069 136 K CB 0.954 33.043 32.500 -0.685 0.000 0.888 136 K HN 0.360 nan 8.250 nan 0.000 0.546 137 L N 1.617 122.968 121.223 0.212 0.000 2.464 137 L HA 0.234 4.573 4.340 -0.002 0.000 0.264 137 L C 1.084 178.130 176.870 0.293 0.000 1.199 137 L CA -0.485 54.501 54.840 0.242 0.000 0.818 137 L CB 0.293 42.461 42.059 0.182 0.000 1.102 137 L HN 0.046 nan 8.230 nan 0.000 0.473 138 R N 1.633 122.270 120.500 0.228 0.000 2.538 138 R HA -0.147 4.191 4.340 -0.002 0.000 0.273 138 R C 1.054 177.427 176.300 0.122 0.000 0.967 138 R CA 0.430 56.647 56.100 0.196 0.000 1.101 138 R CB 0.498 30.871 30.300 0.121 0.000 0.908 138 R HN 0.723 nan 8.270 nan 0.000 0.411 139 K N 2.892 123.313 120.400 0.036 0.000 2.200 139 K HA -0.327 3.992 4.320 -0.002 0.000 0.206 139 K C 1.159 177.752 176.600 -0.011 0.000 0.782 139 K CA 2.403 58.652 56.287 -0.065 0.000 1.047 139 K CB -1.118 31.333 32.500 -0.082 0.000 0.989 139 K HN 0.737 nan 8.250 nan 0.000 0.595 140 G N -0.987 107.817 108.800 0.006 0.000 2.509 140 G HA2 0.293 4.252 3.960 -0.002 0.000 0.168 140 G HA3 0.293 4.252 3.960 -0.002 0.000 0.168 140 G C -0.153 174.763 174.900 0.027 0.000 1.415 140 G CA 0.147 45.256 45.100 0.016 0.000 0.686 140 G HN 0.739 nan 8.290 nan 0.000 0.677 141 S N 0.000 115.712 115.700 0.019 0.000 2.498 141 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 141 S CA 0.000 58.213 58.200 0.021 0.000 1.107 141 S CB 0.000 63.209 63.200 0.015 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517