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 3cc2_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.657 176.600 0.095 0.000 0.988 4 K CA 0.000 56.343 56.287 0.093 0.000 0.838 4 K CB 0.000 32.604 32.500 0.173 0.000 1.064 5 P HA 0.237 nan 4.420 nan 0.000 0.272 5 P C 0.488 177.844 177.300 0.094 0.000 1.223 5 P CA -0.375 62.758 63.100 0.055 0.000 0.784 5 P CB 0.698 32.411 31.700 0.020 0.000 0.923 6 A N 1.379 124.249 122.820 0.083 0.000 2.066 6 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 6 A C 2.050 179.677 177.584 0.072 0.000 1.157 6 A CA 1.418 53.523 52.037 0.113 0.000 0.670 6 A CB -1.345 17.700 19.000 0.076 0.000 0.804 6 A HN 0.623 nan 8.150 nan 0.000 0.453 7 S N -0.021 115.691 115.700 0.020 0.000 2.402 7 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 7 S C 1.840 176.392 174.600 -0.080 0.000 1.030 7 S CA 1.806 59.994 58.200 -0.020 0.000 1.003 7 S CB -0.656 62.528 63.200 -0.027 0.000 0.813 7 S HN 0.554 nan 8.310 nan 0.000 0.477 8 M N -0.514 118.999 119.600 -0.145 0.000 2.394 8 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 8 M C 0.942 176.855 176.300 -0.645 0.000 1.073 8 M CA 1.377 56.416 55.300 -0.434 0.000 1.111 8 M CB -0.148 32.086 32.600 -0.610 0.000 1.401 8 M HN 0.434 nan 8.290 nan 0.000 0.448 9 Y N -1.743 118.558 120.300 0.002 0.000 2.540 9 Y HA 0.180 4.730 4.550 -0.000 0.000 0.257 9 Y C 2.009 177.915 175.900 0.011 0.000 1.090 9 Y CA -0.555 57.549 58.100 0.007 0.000 1.242 9 Y CB 0.006 38.476 38.460 0.018 0.000 1.325 9 Y HN 0.101 nan 8.280 nan 0.000 0.544 10 R N 0.509 121.084 120.500 0.126 0.000 2.127 10 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 10 R C -0.469 175.865 176.300 0.057 0.000 1.134 10 R CA 1.324 57.473 56.100 0.082 0.000 0.975 10 R CB -0.583 29.748 30.300 0.051 0.000 0.865 10 R HN 0.089 nan 8.270 nan 0.000 0.447 11 D N 1.221 121.645 120.400 0.039 0.000 2.344 11 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 11 D C 0.188 176.512 176.300 0.039 0.000 1.134 11 D CA -0.140 53.876 54.000 0.027 0.000 0.930 11 D CB 1.236 42.040 40.800 0.006 0.000 1.175 11 D HN 0.142 nan 8.370 nan 0.000 0.437 12 I N 1.730 122.319 120.570 0.031 0.000 2.517 12 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 12 I C 0.087 176.220 176.117 0.026 0.000 1.149 12 I CA -0.261 61.061 61.300 0.037 0.000 1.189 12 I CB 0.013 38.035 38.000 0.036 0.000 1.641 12 I HN 0.191 nan 8.210 nan 0.000 0.560 13 D N 1.547 121.960 120.400 0.021 0.000 2.440 13 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 13 D C 0.251 176.557 176.300 0.010 0.000 1.150 13 D CA -0.115 53.891 54.000 0.010 0.000 0.832 13 D CB 0.399 41.197 40.800 -0.003 0.000 0.992 13 D HN 0.220 nan 8.370 nan 0.000 0.502 14 K N 0.433 120.846 120.400 0.022 0.000 2.395 14 K HA 0.539 4.859 4.320 -0.000 0.000 0.247 14 K C -2.718 173.906 176.600 0.041 0.000 0.973 14 K CA -1.909 54.390 56.287 0.020 0.000 0.828 14 K CB 1.656 34.161 32.500 0.009 0.000 1.272 14 K HN -0.159 nan 8.250 nan 0.000 0.439 15 P HA 0.011 nan 4.420 nan 0.000 0.270 15 P C -1.094 176.272 177.300 0.110 0.000 1.223 15 P CA -0.292 62.848 63.100 0.068 0.000 0.785 15 P CB 0.395 32.136 31.700 0.068 0.000 0.923 16 A N 1.733 124.623 122.820 0.116 0.000 2.488 16 A HA 0.165 4.485 4.320 -0.000 0.000 0.249 16 A C -0.888 176.836 177.584 0.233 0.000 1.083 16 A CA 0.291 52.413 52.037 0.142 0.000 0.768 16 A CB -0.764 18.294 19.000 0.097 0.000 1.017 16 A HN 0.543 nan 8.150 nan 0.000 0.496 17 Y N 3.189 123.534 120.300 0.074 0.000 2.787 17 Y HA 0.387 4.937 4.550 -0.000 0.000 0.352 17 Y C 1.045 176.998 175.900 0.088 0.000 1.027 17 Y CA -0.211 57.944 58.100 0.091 0.000 1.219 17 Y CB 1.081 39.599 38.460 0.096 0.000 1.110 17 Y HN 0.733 nan 8.280 nan 0.000 0.614 18 T N -0.981 113.556 114.554 -0.029 0.000 3.016 18 T HA 0.263 4.613 4.350 -0.000 0.000 0.271 18 T C 0.365 175.008 174.700 -0.096 0.000 0.968 18 T CA -0.332 61.728 62.100 -0.066 0.000 0.891 18 T CB 0.063 68.936 68.868 0.008 0.000 1.149 18 T HN 0.208 nan 8.240 nan 0.000 0.524 19 R N 2.819 123.278 120.500 -0.069 0.000 2.435 19 R HA 0.265 4.605 4.340 -0.000 0.000 0.325 19 R C 0.970 177.207 176.300 -0.104 0.000 1.149 19 R CA -0.107 55.979 56.100 -0.024 0.000 0.995 19 R CB -0.339 30.073 30.300 0.187 0.000 1.008 19 R HN 0.500 nan 8.270 nan 0.000 0.470 20 R N 1.627 122.047 120.500 -0.133 0.000 2.293 20 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 20 R C 1.270 177.457 176.300 -0.188 0.000 1.091 20 R CA 0.922 56.938 56.100 -0.140 0.000 1.004 20 R CB 0.243 30.480 30.300 -0.104 0.000 0.865 20 R HN 0.586 nan 8.270 nan 0.000 0.469 21 E N -0.127 119.874 120.200 -0.331 0.000 2.427 21 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 21 E C 0.456 176.695 176.600 -0.602 0.000 1.028 21 E CA 1.009 57.102 56.400 -0.512 0.000 0.864 21 E CB 0.015 29.292 29.700 -0.705 0.000 0.813 21 E HN 0.539 nan 8.360 nan 0.000 0.514 22 Y N 0.285 120.565 120.300 -0.034 0.000 2.527 22 Y HA 0.422 4.972 4.550 -0.000 0.000 0.247 22 Y C 0.616 176.513 175.900 -0.004 0.000 1.138 22 Y CA -0.510 57.583 58.100 -0.011 0.000 1.228 22 Y CB 0.972 39.435 38.460 0.005 0.000 1.252 22 Y HN -0.146 nan 8.280 nan 0.000 0.531 23 I N 1.245 121.836 120.570 0.034 0.000 2.468 23 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 23 I C -0.238 175.876 176.117 -0.005 0.000 1.039 23 I CA -0.722 60.585 61.300 0.011 0.000 1.074 23 I CB 1.947 39.852 38.000 -0.158 0.000 1.228 23 I HN -0.020 nan 8.210 nan 0.000 0.436 24 T N 0.878 115.453 114.554 0.036 0.000 2.949 24 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 24 T C 0.844 175.561 174.700 0.028 0.000 1.034 24 T CA -0.085 62.027 62.100 0.019 0.000 1.018 24 T CB 1.777 70.660 68.868 0.025 0.000 1.135 24 T HN 1.071 nan 8.240 nan 0.000 0.532 25 G N 0.861 109.670 108.800 0.015 0.000 2.221 25 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.265 25 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.265 25 G C 0.012 174.917 174.900 0.008 0.000 1.041 25 G CA 0.118 45.228 45.100 0.017 0.000 0.807 25 G HN 0.974 nan 8.290 nan 0.000 0.502 26 I N 1.266 121.830 120.570 -0.011 0.000 2.396 26 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 26 I C -1.256 174.835 176.117 -0.043 0.000 1.056 26 I CA -1.860 59.421 61.300 -0.032 0.000 1.365 26 I CB 0.643 38.612 38.000 -0.052 0.000 1.407 26 I HN -0.052 nan 8.210 nan 0.000 0.509 27 P HA 0.078 nan 4.420 nan 0.000 0.267 27 P C 0.275 177.521 177.300 -0.091 0.000 1.200 27 P CA -0.216 62.853 63.100 -0.052 0.000 0.772 27 P CB 0.463 32.138 31.700 -0.042 0.000 0.855 28 G N 1.031 109.807 108.800 -0.040 0.000 2.594 28 G HA2 0.266 4.226 3.960 -0.000 0.000 0.243 28 G HA3 0.266 4.226 3.960 -0.000 0.000 0.243 28 G C -0.117 174.753 174.900 -0.051 0.000 1.229 28 G CA -0.303 44.777 45.100 -0.034 0.000 0.843 28 G HN 0.513 nan 8.290 nan 0.000 0.578 29 S N -0.593 115.090 115.700 -0.028 0.000 2.548 29 S HA 0.171 4.641 4.470 -0.000 0.000 0.277 29 S C 1.312 176.032 174.600 0.199 0.000 1.315 29 S CA -0.498 57.735 58.200 0.055 0.000 1.050 29 S CB 0.759 63.988 63.200 0.050 0.000 0.918 29 S HN 0.542 nan 8.310 nan 0.000 0.497 30 K N 3.336 123.966 120.400 0.383 0.000 2.418 30 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 30 K C -0.011 176.627 176.600 0.063 0.000 1.035 30 K CA 0.313 56.686 56.287 0.143 0.000 1.003 30 K CB -0.066 32.442 32.500 0.013 0.000 0.793 30 K HN 0.637 nan 8.250 nan 0.000 0.494 31 I N 1.636 122.247 120.570 0.067 0.000 2.578 31 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 31 I C 1.369 177.489 176.117 0.004 0.000 1.126 31 I CA -0.330 60.959 61.300 -0.019 0.000 1.380 31 I CB 1.102 39.042 38.000 -0.101 0.000 1.408 31 I HN 0.122 nan 8.210 nan 0.000 0.532 32 A N 6.145 128.961 122.820 -0.007 0.000 1.897 32 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 32 A C 0.852 178.458 177.584 0.036 0.000 1.181 32 A CA 1.149 53.199 52.037 0.021 0.000 0.620 32 A CB 0.021 19.030 19.000 0.015 0.000 0.821 32 A HN 0.791 nan 8.150 nan 0.000 0.443 33 Q N -3.559 116.240 119.800 -0.003 0.000 2.456 33 Q HA 0.559 4.899 4.340 -0.000 0.000 0.284 33 Q C -0.740 175.222 176.000 -0.063 0.000 1.061 33 Q CA -0.515 55.311 55.803 0.037 0.000 0.799 33 Q CB 1.635 30.402 28.738 0.047 0.000 1.445 33 Q HN 0.483 nan 8.270 nan 0.000 0.411 34 H N -0.969 118.111 119.070 0.016 0.000 3.017 34 H HA 0.238 4.794 4.556 -0.000 0.000 0.255 34 H C -0.632 174.735 175.328 0.066 0.000 0.990 34 H CA 0.125 56.161 56.048 -0.019 0.000 1.205 34 H CB 1.060 30.762 29.762 -0.099 0.000 1.460 34 H HN 0.048 nan 8.280 nan 0.000 0.478 35 K N 1.325 121.835 120.400 0.185 0.000 2.339 35 K HA 0.427 4.747 4.320 -0.000 0.000 0.264 35 K C -0.835 175.824 176.600 0.099 0.000 0.986 35 K CA -0.074 56.300 56.287 0.145 0.000 0.866 35 K CB 2.211 34.787 32.500 0.128 0.000 1.103 35 K HN 0.138 nan 8.250 nan 0.000 0.441 36 M N 0.044 119.700 119.600 0.093 0.000 2.761 36 M HA 0.502 4.982 4.480 -0.000 0.000 0.305 36 M C 0.795 177.057 176.300 -0.064 0.000 1.235 36 M CA -0.147 55.185 55.300 0.054 0.000 0.850 36 M CB 2.155 34.827 32.600 0.119 0.000 1.744 36 M HN 0.843 nan 8.290 nan 0.000 0.480 37 G N 1.150 109.834 108.800 -0.194 0.000 2.523 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.271 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.271 37 G C -0.484 174.218 174.900 -0.330 0.000 1.146 37 G CA -0.419 44.303 45.100 -0.630 0.000 0.961 37 G HN 0.674 nan 8.290 nan 0.000 0.549 38 R N 1.623 121.946 120.500 -0.295 0.000 2.522 38 R HA 0.311 4.651 4.340 -0.000 0.000 0.290 38 R C 1.429 177.705 176.300 -0.039 0.000 1.216 38 R CA 0.259 56.293 56.100 -0.110 0.000 1.250 38 R CB 0.612 30.885 30.300 -0.045 0.000 1.143 38 R HN 0.701 nan 8.270 nan 0.000 0.553 39 K N 0.679 121.063 120.400 -0.027 0.000 2.504 39 K HA -0.100 4.220 4.320 -0.000 0.000 0.195 39 K C 0.888 177.496 176.600 0.013 0.000 1.036 39 K CA 0.913 57.203 56.287 0.007 0.000 0.984 39 K CB 0.328 32.841 32.500 0.021 0.000 0.788 39 K HN 0.412 nan 8.250 nan 0.000 0.488 40 Q N 0.784 120.588 119.800 0.007 0.000 2.398 40 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 40 Q C 0.238 176.243 176.000 0.009 0.000 0.932 40 Q CA 0.390 56.197 55.803 0.007 0.000 0.916 40 Q CB 0.358 29.096 28.738 0.001 0.000 1.024 40 Q HN 0.232 nan 8.270 nan 0.000 0.504 41 K N 0.849 121.263 120.400 0.024 0.000 2.106 41 K HA 0.126 4.446 4.320 -0.000 0.000 0.246 41 K C -0.790 175.837 176.600 0.045 0.000 0.987 41 K CA -0.561 55.748 56.287 0.036 0.000 0.904 41 K CB 1.010 33.555 32.500 0.075 0.000 1.071 41 K HN -0.137 nan 8.250 nan 0.000 0.453 42 D N 0.788 121.204 120.400 0.026 0.000 2.294 42 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 42 D C 0.544 176.849 176.300 0.008 0.000 1.058 42 D CA -0.131 53.864 54.000 -0.008 0.000 0.950 42 D CB 1.794 42.578 40.800 -0.026 0.000 1.158 42 D HN 0.655 nan 8.370 nan 0.000 0.453 43 A N 1.222 123.925 122.820 -0.195 0.000 2.015 43 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 43 A C 1.363 178.883 177.584 -0.105 0.000 1.163 43 A CA 1.106 52.837 52.037 -0.510 0.000 0.646 43 A CB -0.097 18.227 19.000 -1.126 0.000 0.806 43 A HN 0.468 nan 8.150 nan 0.000 0.448 44 D N 0.466 120.840 120.400 -0.044 0.000 2.312 44 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 44 D C 0.230 176.548 176.300 0.030 0.000 0.964 44 D CA 0.764 54.775 54.000 0.017 0.000 0.877 44 D CB -0.239 40.560 40.800 -0.002 0.000 0.924 44 D HN 0.359 nan 8.370 nan 0.000 0.515 45 D N -0.315 120.088 120.400 0.005 0.000 2.336 45 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 45 D C -0.182 175.946 176.300 -0.288 0.000 1.061 45 D CA 0.315 54.227 54.000 -0.148 0.000 0.875 45 D CB -0.019 40.635 40.800 -0.244 0.000 0.904 45 D HN 0.291 nan 8.370 nan 0.000 0.525 46 Y N -0.767 119.553 120.300 0.033 0.000 2.446 46 Y HA 0.300 4.850 4.550 -0.000 0.000 0.345 46 Y C -1.515 174.439 175.900 0.089 0.000 0.984 46 Y CA -2.116 56.033 58.100 0.082 0.000 1.058 46 Y CB 1.801 40.352 38.460 0.152 0.000 1.220 46 Y HN -0.235 nan 8.280 nan 0.000 0.455 47 P HA 0.006 nan 4.420 nan 0.000 0.224 47 P C -0.562 176.834 177.300 0.159 0.000 1.157 47 P CA 0.791 63.980 63.100 0.149 0.000 0.799 47 P CB 0.594 32.356 31.700 0.104 0.000 0.809 48 V N 0.765 120.796 119.914 0.195 0.000 2.459 48 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 48 V C -0.273 175.914 176.094 0.155 0.000 1.029 48 V CA -0.528 61.858 62.300 0.143 0.000 0.874 48 V CB 1.796 33.676 31.823 0.095 0.000 0.985 48 V HN -0.049 nan 8.190 nan 0.000 0.438 49 Q N 4.907 124.774 119.800 0.112 0.000 2.337 49 Q HA 0.596 4.936 4.340 -0.000 0.000 0.264 49 Q C -1.785 174.212 176.000 -0.005 0.000 1.007 49 Q CA -0.403 55.426 55.803 0.043 0.000 0.727 49 Q CB 1.660 30.500 28.738 0.169 0.000 1.256 49 Q HN 0.777 nan 8.270 nan 0.000 0.467 50 I N 2.159 122.703 120.570 -0.043 0.000 2.433 50 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 50 I C -0.393 175.864 176.117 0.234 0.000 1.001 50 I CA -0.609 60.740 61.300 0.083 0.000 1.119 50 I CB 2.230 40.271 38.000 0.069 0.000 1.289 50 I HN 0.475 nan 8.210 nan 0.000 0.438 51 S N 5.823 121.643 115.700 0.200 0.000 2.532 51 S HA 0.568 5.038 4.470 -0.000 0.000 0.301 51 S C -0.750 173.825 174.600 -0.041 0.000 1.083 51 S CA -0.560 57.699 58.200 0.099 0.000 1.025 51 S CB 2.100 65.314 63.200 0.023 0.000 1.056 51 S HN 0.402 nan 8.310 nan 0.000 0.494 52 L N 3.622 124.617 121.223 -0.379 0.000 2.257 52 L HA 0.573 4.913 4.340 -0.000 0.000 0.290 52 L C -1.188 175.589 176.870 -0.156 0.000 1.044 52 L CA -0.067 54.534 54.840 -0.398 0.000 0.810 52 L CB -0.032 41.600 42.059 -0.711 0.000 1.193 52 L HN 0.587 nan 8.230 nan 0.000 0.425 53 I N 5.515 126.040 120.570 -0.076 0.000 2.377 53 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 53 I C -0.293 175.796 176.117 -0.046 0.000 0.987 53 I CA -0.972 60.298 61.300 -0.050 0.000 1.185 53 I CB 1.849 39.833 38.000 -0.026 0.000 1.341 53 I HN 0.223 nan 8.210 nan 0.000 0.455 54 V N 6.816 126.703 119.914 -0.045 0.000 2.508 54 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 54 V C 1.118 177.191 176.094 -0.035 0.000 1.041 54 V CA 0.223 62.499 62.300 -0.040 0.000 1.016 54 V CB 0.985 32.786 31.823 -0.037 0.000 0.984 54 V HN 0.803 nan 8.190 nan 0.000 0.478 55 E N 3.026 123.200 120.200 -0.042 0.000 2.385 55 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 55 E C 0.084 176.667 176.600 -0.028 0.000 1.013 55 E CA 0.347 56.725 56.400 -0.038 0.000 0.866 55 E CB 0.551 30.219 29.700 -0.052 0.000 0.832 55 E HN 0.732 nan 8.360 nan 0.000 0.500 56 E N 0.577 120.763 120.200 -0.025 0.000 2.266 56 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 56 E C -1.066 175.528 176.600 -0.009 0.000 0.879 56 E CA -0.454 55.937 56.400 -0.016 0.000 0.762 56 E CB 2.119 31.809 29.700 -0.016 0.000 1.199 56 E HN -0.172 nan 8.360 nan 0.000 0.422 57 T N 1.935 116.487 114.554 -0.003 0.000 2.834 57 T HA 0.319 4.669 4.350 -0.000 0.000 0.298 57 T C 0.029 174.734 174.700 0.008 0.000 0.966 57 T CA -0.229 61.874 62.100 0.004 0.000 1.141 57 T CB 0.030 68.902 68.868 0.007 0.000 0.905 57 T HN 0.352 nan 8.240 nan 0.000 0.535 58 V N 1.424 121.346 119.914 0.013 0.000 3.230 58 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 58 V C -1.587 174.525 176.094 0.030 0.000 1.421 58 V CA -1.373 60.939 62.300 0.021 0.000 1.065 58 V CB 2.138 33.970 31.823 0.016 0.000 1.097 58 V HN 0.646 nan 8.190 nan 0.000 0.460 59 Q N 1.002 120.828 119.800 0.043 0.000 2.322 59 Q HA 0.727 5.067 4.340 -0.000 0.000 0.265 59 Q C -1.559 174.471 176.000 0.049 0.000 0.985 59 Q CA -0.558 55.278 55.803 0.055 0.000 0.849 59 Q CB 2.559 31.347 28.738 0.083 0.000 1.274 59 Q HN 0.663 nan 8.270 nan 0.000 0.449 60 L N 3.121 124.364 121.223 0.033 0.000 2.319 60 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 60 L C 0.104 176.990 176.870 0.027 0.000 1.005 60 L CA -0.769 54.084 54.840 0.022 0.000 0.828 60 L CB 1.149 43.204 42.059 -0.006 0.000 1.227 60 L HN 0.396 nan 8.230 nan 0.000 0.415 61 R N 2.023 122.542 120.500 0.031 0.000 2.679 61 R HA 0.021 4.361 4.340 -0.000 0.000 0.268 61 R C 1.363 177.686 176.300 0.038 0.000 1.044 61 R CA -0.431 55.694 56.100 0.041 0.000 1.105 61 R CB 0.558 30.856 30.300 -0.003 0.000 0.989 61 R HN 0.661 nan 8.270 nan 0.000 0.447 62 H N 1.828 120.866 119.070 -0.053 0.000 2.460 62 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 62 H C 1.538 176.841 175.328 -0.042 0.000 1.103 62 H CA 1.669 57.687 56.048 -0.051 0.000 1.292 62 H CB -0.397 29.338 29.762 -0.044 0.000 1.376 62 H HN 0.793 nan 8.280 nan 0.000 0.531 63 G N 0.131 108.618 108.800 -0.521 0.000 2.421 63 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 63 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 63 G C 1.829 176.634 174.900 -0.158 0.000 1.143 63 G CA 0.721 45.593 45.100 -0.381 0.000 0.784 63 G HN 0.488 nan 8.290 nan 0.000 0.541 64 S N 0.239 115.880 115.700 -0.098 0.000 2.395 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 64 S C 2.265 176.859 174.600 -0.010 0.000 1.027 64 S CA 0.244 58.423 58.200 -0.035 0.000 0.965 64 S CB -0.095 63.099 63.200 -0.009 0.000 0.812 64 S HN 0.123 nan 8.310 nan 0.000 0.482 65 L N 1.716 122.924 121.223 -0.024 0.000 2.046 65 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 65 L C 2.588 179.466 176.870 0.013 0.000 1.077 65 L CA 1.779 56.608 54.840 -0.017 0.000 0.747 65 L CB -1.577 40.431 42.059 -0.086 0.000 0.896 65 L HN 0.304 nan 8.230 nan 0.000 0.432 66 E N 0.306 120.487 120.200 -0.031 0.000 2.051 66 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 66 E C 2.190 178.784 176.600 -0.010 0.000 0.991 66 E CA 1.640 58.023 56.400 -0.028 0.000 0.799 66 E CB -0.143 29.526 29.700 -0.051 0.000 0.748 66 E HN 0.319 nan 8.360 nan 0.000 0.449 67 A N 0.293 123.101 122.820 -0.019 0.000 1.902 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 67 A C 2.440 180.024 177.584 -0.001 0.000 1.181 67 A CA 2.593 54.621 52.037 -0.015 0.000 0.623 67 A CB -1.039 17.948 19.000 -0.022 0.000 0.818 67 A HN 0.454 nan 8.150 nan 0.000 0.443 68 S N -0.650 115.071 115.700 0.036 0.000 2.371 68 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 68 S C 2.107 176.705 174.600 -0.004 0.000 1.029 68 S CA 1.037 59.266 58.200 0.047 0.000 0.978 68 S CB -0.481 62.811 63.200 0.154 0.000 0.833 68 S HN 0.561 nan 8.310 nan 0.000 0.466 69 R N 0.508 121.071 120.500 0.105 0.000 2.073 69 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 69 R C 2.341 178.608 176.300 -0.054 0.000 1.134 69 R CA 1.458 57.577 56.100 0.032 0.000 0.952 69 R CB -0.738 29.682 30.300 0.199 0.000 0.850 69 R HN 0.474 nan 8.270 nan 0.000 0.433 70 L N 1.124 122.335 121.223 -0.020 0.000 1.970 70 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 70 L C 2.442 179.287 176.870 -0.042 0.000 1.071 70 L CA 2.539 57.364 54.840 -0.025 0.000 0.751 70 L CB -0.847 41.202 42.059 -0.018 0.000 0.889 70 L HN 0.311 nan 8.230 nan 0.000 0.432 71 S N -1.092 114.577 115.700 -0.052 0.000 2.469 71 S HA -0.077 4.393 4.470 -0.000 0.000 0.238 71 S C 1.866 176.414 174.600 -0.087 0.000 0.998 71 S CA 0.825 58.986 58.200 -0.064 0.000 0.957 71 S CB -0.613 62.545 63.200 -0.070 0.000 0.764 71 S HN 0.502 nan 8.310 nan 0.000 0.514 72 A N 2.328 125.074 122.820 -0.124 0.000 1.871 72 A HA 0.138 4.458 4.320 -0.000 0.000 0.211 72 A C 2.198 179.715 177.584 -0.112 0.000 1.207 72 A CA 0.866 52.811 52.037 -0.152 0.000 0.620 72 A CB -0.940 17.895 19.000 -0.276 0.000 0.860 72 A HN 0.618 nan 8.150 nan 0.000 0.450 73 N N -0.447 118.196 118.700 -0.096 0.000 2.188 73 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 73 N C 2.025 177.515 175.510 -0.033 0.000 1.018 73 N CA 0.922 53.948 53.050 -0.040 0.000 0.858 73 N CB -0.152 38.347 38.487 0.020 0.000 0.989 73 N HN 0.448 nan 8.380 nan 0.000 0.426 74 R N -0.246 120.239 120.500 -0.025 0.000 2.127 74 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 74 R C 2.050 178.333 176.300 -0.028 0.000 1.134 74 R CA 1.498 57.587 56.100 -0.019 0.000 0.975 74 R CB -0.276 30.017 30.300 -0.012 0.000 0.865 74 R HN 0.379 nan 8.270 nan 0.000 0.447 75 H N 0.252 119.241 119.070 -0.135 0.000 2.333 75 H HA 0.021 4.577 4.556 -0.000 0.000 0.302 75 H C 1.985 177.179 175.328 -0.224 0.000 1.075 75 H CA 1.660 57.611 56.048 -0.163 0.000 1.348 75 H CB -0.197 29.465 29.762 -0.167 0.000 1.393 75 H HN 0.097 nan 8.280 nan 0.000 0.509 76 L N -0.120 120.942 121.223 -0.269 0.000 2.079 76 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 76 L C 2.379 179.001 176.870 -0.413 0.000 1.081 76 L CA 1.250 55.787 54.840 -0.505 0.000 0.752 76 L CB -0.403 41.208 42.059 -0.747 0.000 0.896 76 L HN 0.374 nan 8.230 nan 0.000 0.433 77 I N -0.158 120.290 120.570 -0.203 0.000 2.202 77 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 77 I C 2.716 178.744 176.117 -0.149 0.000 1.091 77 I CA 1.302 62.551 61.300 -0.084 0.000 1.368 77 I CB -0.273 37.717 38.000 -0.018 0.000 1.058 77 I HN 0.253 nan 8.210 nan 0.000 0.410 78 K N 0.663 120.940 120.400 -0.205 0.000 2.147 78 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 78 K C 1.763 178.176 176.600 -0.311 0.000 1.049 78 K CA 1.310 57.465 56.287 -0.221 0.000 0.936 78 K CB 0.189 32.566 32.500 -0.205 0.000 0.722 78 K HN 0.235 nan 8.250 nan 0.000 0.446 79 E N -0.012 119.899 120.200 -0.481 0.000 2.307 79 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 79 E C 1.647 177.970 176.600 -0.462 0.000 0.975 79 E CA 0.486 56.524 56.400 -0.603 0.000 0.878 79 E CB 0.471 29.542 29.700 -1.048 0.000 0.845 79 E HN 0.347 nan 8.360 nan 0.000 0.488 80 L N -0.662 120.362 121.223 -0.331 0.000 2.731 80 L HA 0.335 4.675 4.340 -0.000 0.000 0.240 80 L C 0.780 177.624 176.870 -0.044 0.000 1.120 80 L CA 0.151 54.895 54.840 -0.161 0.000 0.913 80 L CB 0.509 42.493 42.059 -0.124 0.000 1.213 80 L HN 0.032 nan 8.230 nan 0.000 0.515 81 G N 0.966 109.729 108.800 -0.061 0.000 2.662 81 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 81 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 81 G C 0.081 175.007 174.900 0.044 0.000 1.271 81 G CA -0.475 44.618 45.100 -0.012 0.000 0.816 81 G HN 0.257 nan 8.290 nan 0.000 0.608 82 E N 0.158 120.375 120.200 0.030 0.000 2.463 82 E HA -0.028 4.322 4.350 -0.000 0.000 0.201 82 E C 1.220 177.852 176.600 0.052 0.000 1.045 82 E CA 1.364 57.789 56.400 0.043 0.000 0.872 82 E CB 0.137 29.848 29.700 0.018 0.000 0.797 82 E HN 0.618 nan 8.360 nan 0.000 0.538 83 E N -0.085 120.149 120.200 0.056 0.000 3.191 83 E HA 0.141 4.491 4.350 -0.000 0.000 0.192 83 E C 0.051 176.690 176.600 0.066 0.000 0.972 83 E CA -0.436 55.984 56.400 0.035 0.000 1.266 83 E CB 1.162 30.872 29.700 0.016 0.000 1.076 83 E HN 0.103 nan 8.360 nan 0.000 0.462 84 G N 0.945 109.843 108.800 0.163 0.000 2.630 84 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.236 84 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.236 84 G C -0.115 174.930 174.900 0.242 0.000 1.248 84 G CA -0.177 45.065 45.100 0.237 0.000 0.844 84 G HN 0.082 nan 8.290 nan 0.000 0.588 85 D N 0.452 120.998 120.400 0.242 0.000 2.545 85 D HA 0.366 5.006 4.640 -0.000 0.000 0.227 85 D C -0.342 176.238 176.300 0.467 0.000 1.150 85 D CA 0.147 54.306 54.000 0.266 0.000 1.046 85 D CB -0.581 40.336 40.800 0.195 0.000 1.098 85 D HN 0.413 nan 8.370 nan 0.000 0.502 86 Y N -0.984 119.441 120.300 0.207 0.000 2.713 86 Y HA 0.499 5.049 4.550 -0.000 0.000 0.335 86 Y C -1.890 173.982 175.900 -0.046 0.000 1.222 86 Y CA -1.443 56.652 58.100 -0.009 0.000 1.061 86 Y CB 0.973 39.406 38.460 -0.045 0.000 1.314 86 Y HN 0.020 nan 8.280 nan 0.000 0.453 87 K N 2.499 122.788 120.400 -0.186 0.000 2.565 87 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 87 K C -2.075 174.631 176.600 0.176 0.000 0.956 87 K CA -0.876 55.345 56.287 -0.109 0.000 0.809 87 K CB 2.561 35.029 32.500 -0.053 0.000 1.267 87 K HN 0.975 nan 8.250 nan 0.000 0.438 88 M N 2.131 121.855 119.600 0.207 0.000 2.456 88 M HA 0.415 4.895 4.480 -0.000 0.000 0.324 88 M C -1.448 175.002 176.300 0.250 0.000 1.124 88 M CA -0.100 55.343 55.300 0.238 0.000 0.959 88 M CB 2.586 35.332 32.600 0.242 0.000 1.692 88 M HN 0.794 nan 8.290 nan 0.000 0.444 89 T N 4.551 119.278 114.554 0.287 0.000 2.861 89 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 89 T C -1.426 173.449 174.700 0.291 0.000 1.003 89 T CA -0.583 61.682 62.100 0.276 0.000 0.977 89 T CB 1.538 70.571 68.868 0.275 0.000 0.996 89 T HN 0.598 nan 8.240 nan 0.000 0.448 90 L N 4.746 126.080 121.223 0.185 0.000 2.283 90 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 90 L C 1.451 178.311 176.870 -0.018 0.000 1.033 90 L CA -0.440 54.343 54.840 -0.095 0.000 0.848 90 L CB 0.422 42.333 42.059 -0.247 0.000 1.226 90 L HN 0.614 nan 8.230 nan 0.000 0.429 91 R N 1.980 122.454 120.500 -0.044 0.000 2.236 91 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 91 R C -0.173 176.186 176.300 0.099 0.000 1.036 91 R CA 0.133 56.278 56.100 0.074 0.000 1.001 91 R CB -0.210 30.142 30.300 0.085 0.000 0.896 91 R HN 0.349 nan 8.270 nan 0.000 0.464 92 K N 1.361 121.733 120.400 -0.046 0.000 2.110 92 K HA 0.328 4.648 4.320 -0.000 0.000 0.263 92 K C -0.858 175.696 176.600 -0.075 0.000 0.975 92 K CA -0.598 55.703 56.287 0.024 0.000 0.895 92 K CB 0.877 33.348 32.500 -0.048 0.000 1.060 92 K HN -0.117 nan 8.250 nan 0.000 0.448 93 F N 2.406 122.317 119.950 -0.065 0.000 2.520 93 F HA 0.285 4.812 4.527 -0.000 0.000 0.322 93 F C -1.714 173.866 175.800 -0.367 0.000 1.103 93 F CA -2.431 55.434 58.000 -0.225 0.000 0.926 93 F CB 1.729 40.445 39.000 -0.474 0.000 1.154 93 F HN 0.286 nan 8.300 nan 0.000 0.453 94 P HA 0.051 nan 4.420 nan 0.000 0.256 94 P C 0.173 177.397 177.300 -0.126 0.000 1.688 94 P CA 0.296 63.348 63.100 -0.080 0.000 1.162 94 P CB -0.008 31.677 31.700 -0.024 0.000 1.870 95 H N 0.490 119.603 119.070 0.071 0.000 2.415 95 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 95 H C 0.967 176.305 175.328 0.017 0.000 1.048 95 H CA 0.694 56.763 56.048 0.035 0.000 1.365 95 H CB 0.061 29.842 29.762 0.032 0.000 1.421 95 H HN 0.369 nan 8.280 nan 0.000 0.533 96 Q N 1.960 121.849 119.800 0.148 0.000 2.271 96 Q HA 0.155 4.495 4.340 -0.000 0.000 0.273 96 Q C -0.760 175.293 176.000 0.088 0.000 1.051 96 Q CA -0.079 55.798 55.803 0.123 0.000 0.901 96 Q CB 0.536 29.350 28.738 0.126 0.000 1.174 96 Q HN -0.048 nan 8.270 nan 0.000 0.385 97 V N 6.265 126.243 119.914 0.107 0.000 2.649 97 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 97 V C 0.143 176.361 176.094 0.207 0.000 1.055 97 V CA -0.372 61.990 62.300 0.102 0.000 1.023 97 V CB 0.814 32.642 31.823 0.008 0.000 0.992 97 V HN 0.725 nan 8.190 nan 0.000 0.480 98 L N 5.645 126.916 121.223 0.080 0.000 2.334 98 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 98 L C 0.081 176.981 176.870 0.050 0.000 1.014 98 L CA -0.687 54.174 54.840 0.035 0.000 0.815 98 L CB 1.747 43.652 42.059 -0.257 0.000 1.268 98 L HN 0.589 nan 8.230 nan 0.000 0.428 99 R N 0.919 121.473 120.500 0.089 0.000 2.923 99 R HA 0.711 5.051 4.340 -0.000 0.000 0.252 99 R C -1.118 175.256 176.300 0.122 0.000 1.130 99 R CA -0.940 55.172 56.100 0.019 0.000 1.043 99 R CB 2.250 32.421 30.300 -0.215 0.000 1.205 99 R HN 0.549 nan 8.270 nan 0.000 0.495 100 E N 0.846 121.070 120.200 0.040 0.000 2.311 100 E HA 0.086 4.436 4.350 -0.000 0.000 0.281 100 E C -1.552 175.046 176.600 -0.002 0.000 0.905 100 E CA -0.580 55.854 56.400 0.058 0.000 0.778 100 E CB 1.427 31.200 29.700 0.123 0.000 1.240 100 E HN 0.434 nan 8.360 nan 0.000 0.410 101 N N 4.463 123.150 118.700 -0.023 0.000 2.968 101 N HA 0.065 4.805 4.740 -0.000 0.000 0.271 101 N C -0.821 174.690 175.510 0.002 0.000 1.174 101 N CA -0.048 52.991 53.050 -0.018 0.000 1.096 101 N CB 0.140 38.610 38.487 -0.028 0.000 1.403 101 N HN 0.390 nan 8.380 nan 0.000 0.522 115 G N 1.431 110.237 108.800 0.011 0.000 3.246 115 G HA2 0.134 4.094 3.960 -0.000 0.000 0.160 115 G HA3 0.134 4.094 3.960 -0.000 0.000 0.160 115 G C 0.257 175.162 174.900 0.008 0.000 1.458 115 G CA -0.181 44.924 45.100 0.007 0.000 1.139 115 G HN 0.382 nan 8.290 nan 0.000 0.750 116 M N 1.364 120.969 119.600 0.007 0.000 2.428 116 M HA 0.344 4.824 4.480 -0.000 0.000 0.239 116 M C 1.043 177.352 176.300 0.017 0.000 1.121 116 M CA -0.162 55.143 55.300 0.009 0.000 1.019 116 M CB -0.270 32.333 32.600 0.004 0.000 1.485 116 M HN 0.309 nan 8.290 nan 0.000 0.484 117 R N 1.119 121.629 120.500 0.017 0.000 2.389 117 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 117 R C 0.406 176.725 176.300 0.032 0.000 1.075 117 R CA 0.740 56.852 56.100 0.021 0.000 1.005 117 R CB 0.436 30.746 30.300 0.017 0.000 0.987 117 R HN 0.279 nan 8.270 nan 0.000 0.452 118 A N 3.068 125.911 122.820 0.039 0.000 2.560 118 A HA -0.248 4.072 4.320 -0.000 0.000 0.299 118 A C 1.175 178.807 177.584 0.079 0.000 1.484 118 A CA 0.972 53.044 52.037 0.058 0.000 0.749 118 A CB -1.849 17.181 19.000 0.049 0.000 1.072 118 A HN 1.052 nan 8.150 nan 0.000 0.426 119 A N -0.391 122.475 122.820 0.077 0.000 2.067 119 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 119 A C 0.769 178.404 177.584 0.085 0.000 1.158 119 A CA 0.902 52.977 52.037 0.064 0.000 0.661 119 A CB -0.236 18.786 19.000 0.037 0.000 0.801 119 A HN 1.708 nan 8.150 nan 0.000 0.452 120 F N 1.836 121.780 119.950 -0.010 0.000 2.514 120 F HA 0.286 4.813 4.527 -0.000 0.000 0.399 120 F C 1.250 177.051 175.800 0.002 0.000 1.011 120 F CA -0.013 57.977 58.000 -0.017 0.000 1.109 120 F CB -0.104 38.886 39.000 -0.016 0.000 0.980 120 F HN 0.182 nan 8.300 nan 0.000 0.538 121 G N 6.209 114.768 108.800 -0.401 0.000 2.614 121 G HA2 0.188 4.147 3.960 -0.000 0.000 0.239 121 G HA3 0.188 4.147 3.960 -0.000 0.000 0.239 121 G C -0.658 174.161 174.900 -0.135 0.000 1.240 121 G CA -0.809 44.156 45.100 -0.225 0.000 0.842 121 G HN 0.871 nan 8.290 nan 0.000 0.584 122 K N 0.110 120.502 120.400 -0.013 0.000 2.126 122 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 122 K C -0.315 176.309 176.600 0.040 0.000 1.007 122 K CA -0.805 55.512 56.287 0.048 0.000 0.928 122 K CB 1.297 33.832 32.500 0.057 0.000 1.013 122 K HN 0.261 nan 8.250 nan 0.000 0.473 123 I N 2.760 123.375 120.570 0.075 0.000 2.517 123 I HA -0.086 4.084 4.170 -0.000 0.000 0.285 123 I C 0.924 177.062 176.117 0.036 0.000 1.106 123 I CA -0.145 61.197 61.300 0.071 0.000 1.402 123 I CB 1.136 39.190 38.000 0.090 0.000 1.399 123 I HN 0.660 nan 8.210 nan 0.000 0.535 124 V N 2.516 122.438 119.914 0.014 0.000 3.612 124 V HA 0.694 4.814 4.120 -0.000 0.000 0.268 124 V C 0.655 176.725 176.094 -0.039 0.000 1.365 124 V CA 0.569 62.866 62.300 -0.006 0.000 1.044 124 V CB -0.064 31.762 31.823 0.005 0.000 0.820 124 V HN 0.842 nan 8.190 nan 0.000 0.444 125 G N 0.399 109.152 108.800 -0.078 0.000 2.428 125 G HA2 0.565 4.525 3.960 -0.000 0.000 0.305 125 G HA3 0.565 4.525 3.960 -0.000 0.000 0.305 125 G C -0.877 173.936 174.900 -0.146 0.000 1.260 125 G CA 0.263 45.301 45.100 -0.102 0.000 0.853 125 G HN 0.824 nan 8.290 nan 0.000 0.480 126 T N -2.724 111.721 114.554 -0.182 0.000 2.900 126 T HA 0.922 5.272 4.350 -0.000 0.000 0.303 126 T C -0.468 174.226 174.700 -0.010 0.000 1.142 126 T CA 0.085 62.106 62.100 -0.132 0.000 1.007 126 T CB 1.768 70.498 68.868 -0.231 0.000 1.156 126 T HN 2.240 nan 8.240 nan 0.000 0.490 127 A N 0.872 123.698 122.820 0.010 0.000 2.556 127 A HA 0.966 5.286 4.320 -0.000 0.000 0.294 127 A C -0.680 176.929 177.584 0.042 0.000 1.091 127 A CA -0.808 51.253 52.037 0.040 0.000 0.704 127 A CB 1.363 20.389 19.000 0.044 0.000 1.300 127 A HN 1.676 nan 8.150 nan 0.000 0.406 128 A N 1.157 123.998 122.820 0.035 0.000 2.276 128 A HA 0.680 5.000 4.320 -0.000 0.000 0.316 128 A C -0.013 177.599 177.584 0.047 0.000 1.229 128 A CA -0.574 51.486 52.037 0.038 0.000 0.851 128 A CB 0.415 19.416 19.000 0.001 0.000 1.165 128 A HN 0.711 nan 8.150 nan 0.000 0.513 129 R N 1.703 122.245 120.500 0.071 0.000 2.216 129 R HA 0.449 4.789 4.340 -0.000 0.000 0.332 129 R C -1.175 175.151 176.300 0.044 0.000 1.056 129 R CA -0.181 55.955 56.100 0.060 0.000 0.901 129 R CB 1.095 31.438 30.300 0.072 0.000 1.039 129 R HN 0.469 nan 8.270 nan 0.000 0.456 130 V N 4.300 124.228 119.914 0.024 0.000 2.444 130 V HA 0.174 4.294 4.120 -0.000 0.000 0.294 130 V C -0.054 176.045 176.094 0.008 0.000 1.022 130 V CA -1.030 61.275 62.300 0.008 0.000 0.850 130 V CB 1.740 33.553 31.823 -0.017 0.000 0.992 130 V HN 0.606 nan 8.190 nan 0.000 0.426 131 Q N 2.460 122.266 119.800 0.009 0.000 2.299 131 Q HA 0.572 4.912 4.340 -0.000 0.000 0.246 131 Q C 0.388 176.387 176.000 -0.001 0.000 0.935 131 Q CA -0.272 55.535 55.803 0.007 0.000 0.887 131 Q CB 1.668 30.412 28.738 0.011 0.000 1.223 131 Q HN 0.903 nan 8.270 nan 0.000 0.439 132 A N 0.489 123.308 122.820 -0.003 0.000 2.531 132 A HA 0.408 4.728 4.320 -0.000 0.000 0.236 132 A C 1.177 178.756 177.584 -0.007 0.000 1.062 132 A CA 0.886 52.918 52.037 -0.008 0.000 0.760 132 A CB -0.413 18.582 19.000 -0.008 0.000 0.995 132 A HN 1.006 nan 8.150 nan 0.000 0.501 133 G N 1.185 109.978 108.800 -0.012 0.000 2.175 133 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 133 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 133 G C 0.049 174.945 174.900 -0.007 0.000 0.982 133 G CA 0.477 45.572 45.100 -0.008 0.000 0.641 133 G HN 0.869 nan 8.290 nan 0.000 0.527 134 E N 0.256 120.450 120.200 -0.011 0.000 2.318 134 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 134 E C 0.113 176.696 176.600 -0.027 0.000 1.069 134 E CA -0.501 55.892 56.400 -0.011 0.000 0.893 134 E CB 0.614 30.309 29.700 -0.009 0.000 1.076 134 E HN 0.458 nan 8.360 nan 0.000 0.414 135 Q N 1.713 121.499 119.800 -0.023 0.000 2.314 135 Q HA 0.097 4.437 4.340 -0.000 0.000 0.257 135 Q C 0.323 176.273 176.000 -0.084 0.000 0.975 135 Q CA -0.238 55.541 55.803 -0.041 0.000 0.933 135 Q CB 1.199 29.933 28.738 -0.008 0.000 1.195 135 Q HN 0.393 nan 8.270 nan 0.000 0.426 136 L N 3.052 124.187 121.223 -0.147 0.000 2.145 136 L HA 0.251 4.591 4.340 -0.000 0.000 0.201 136 L C -0.443 176.160 176.870 -0.445 0.000 1.075 136 L CA 1.590 56.248 54.840 -0.303 0.000 0.773 136 L CB 0.426 42.284 42.059 -0.335 0.000 0.936 136 L HN 0.470 nan 8.230 nan 0.000 0.451 137 F N -0.973 118.860 119.950 -0.194 0.000 2.532 137 F HA 0.532 5.059 4.527 -0.000 0.000 0.321 137 F C -0.203 175.511 175.800 -0.144 0.000 1.089 137 F CA -0.740 57.153 58.000 -0.180 0.000 0.926 137 F CB 2.034 40.838 39.000 -0.328 0.000 1.168 137 F HN -0.396 nan 8.300 nan 0.000 0.459 138 T N 2.291 116.971 114.554 0.210 0.000 3.031 138 T HA 0.661 5.011 4.350 -0.000 0.000 0.305 138 T C -0.903 173.735 174.700 -0.104 0.000 0.985 138 T CA -0.609 61.514 62.100 0.038 0.000 1.008 138 T CB 1.282 70.116 68.868 -0.056 0.000 1.005 138 T HN 0.706 nan 8.240 nan 0.000 0.444 139 A N 3.131 125.882 122.820 -0.114 0.000 2.320 139 A HA 0.893 5.213 4.320 -0.000 0.000 0.334 139 A C -1.590 175.645 177.584 -0.583 0.000 1.147 139 A CA -0.690 51.202 52.037 -0.242 0.000 0.820 139 A CB 0.873 19.789 19.000 -0.140 0.000 1.218 139 A HN 0.808 nan 8.150 nan 0.000 0.482 140 Y N 0.220 120.441 120.300 -0.132 0.000 2.338 140 Y HA 0.531 5.081 4.550 -0.000 0.000 0.333 140 Y C 0.454 176.040 175.900 -0.523 0.000 0.968 140 Y CA -0.632 57.280 58.100 -0.314 0.000 1.123 140 Y CB 1.865 40.047 38.460 -0.463 0.000 1.165 140 Y HN 1.010 nan 8.280 nan 0.000 0.452 141 C N 0.471 119.737 119.300 -0.057 0.000 3.340 141 C HA 0.631 5.091 4.460 -0.000 0.000 0.333 141 C C -1.007 174.183 174.990 0.333 0.000 1.464 141 C CA -1.127 57.973 59.018 0.137 0.000 1.337 141 C CB 1.500 29.276 27.740 0.060 0.000 1.740 141 C HN 0.769 nan 8.230 nan 0.000 0.450 142 N N 0.537 119.416 118.700 0.298 0.000 2.463 142 N HA 0.337 5.077 4.740 -0.000 0.000 0.270 142 N C 1.323 176.902 175.510 0.115 0.000 1.205 142 N CA -0.431 52.740 53.050 0.202 0.000 0.974 142 N CB 1.440 40.022 38.487 0.158 0.000 1.197 142 N HN 0.655 nan 8.380 nan 0.000 0.504 143 V N 1.269 121.232 119.914 0.081 0.000 2.453 143 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 143 V C 1.889 177.996 176.094 0.020 0.000 1.068 143 V CA 1.760 64.086 62.300 0.045 0.000 1.070 143 V CB -0.650 31.194 31.823 0.035 0.000 0.664 143 V HN 0.635 nan 8.190 nan 0.000 0.461 144 E N 0.366 120.584 120.200 0.030 0.000 2.051 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 144 E C 1.404 178.000 176.600 -0.007 0.000 0.991 144 E CA 1.389 57.797 56.400 0.014 0.000 0.799 144 E CB -0.244 29.479 29.700 0.039 0.000 0.748 144 E HN 0.623 nan 8.360 nan 0.000 0.449 145 D N 0.383 120.809 120.400 0.042 0.000 2.323 145 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 145 D C 1.272 177.552 176.300 -0.032 0.000 1.129 145 D CA 0.249 54.288 54.000 0.064 0.000 0.865 145 D CB 0.246 41.115 40.800 0.115 0.000 0.913 145 D HN 0.132 nan 8.370 nan 0.000 0.517 146 A N 0.995 123.777 122.820 -0.064 0.000 1.933 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 146 A C 2.004 179.511 177.584 -0.128 0.000 1.175 146 A CA 1.011 53.000 52.037 -0.079 0.000 0.628 146 A CB -0.046 18.927 19.000 -0.046 0.000 0.814 146 A HN 0.001 nan 8.150 nan 0.000 0.444 147 E N -0.441 119.644 120.200 -0.191 0.000 2.347 147 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 147 E C 1.552 178.034 176.600 -0.197 0.000 1.008 147 E CA 0.610 56.886 56.400 -0.206 0.000 0.852 147 E CB -0.349 29.208 29.700 -0.239 0.000 0.783 147 E HN 0.709 nan 8.360 nan 0.000 0.505 148 H N -0.168 118.845 119.070 -0.095 0.000 2.403 148 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 148 H C 2.186 177.418 175.328 -0.161 0.000 1.059 148 H CA 0.903 56.892 56.048 -0.099 0.000 1.363 148 H CB -0.277 29.389 29.762 -0.161 0.000 1.410 148 H HN 0.047 nan 8.280 nan 0.000 0.528 149 V N 1.136 120.953 119.914 -0.162 0.000 2.667 149 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 149 V C 1.880 177.647 176.094 -0.545 0.000 1.065 149 V CA 1.444 63.481 62.300 -0.437 0.000 1.083 149 V CB -0.195 31.338 31.823 -0.485 0.000 0.692 149 V HN 0.201 nan 8.190 nan 0.000 0.468 150 K N -0.268 119.965 120.400 -0.277 0.000 2.211 150 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 150 K C 2.083 178.611 176.600 -0.120 0.000 1.050 150 K CA 1.523 57.722 56.287 -0.148 0.000 0.945 150 K CB -0.004 32.457 32.500 -0.065 0.000 0.732 150 K HN 0.446 nan 8.250 nan 0.000 0.451 151 E N 0.777 120.895 120.200 -0.136 0.000 2.158 151 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 151 E C 1.664 178.080 176.600 -0.307 0.000 0.982 151 E CA 0.949 57.237 56.400 -0.186 0.000 0.823 151 E CB 0.008 29.645 29.700 -0.104 0.000 0.766 151 E HN 0.255 nan 8.360 nan 0.000 0.468 152 A N -0.026 122.652 122.820 -0.235 0.000 1.902 152 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 152 A C 2.169 179.680 177.584 -0.122 0.000 1.181 152 A CA 1.161 53.066 52.037 -0.221 0.000 0.623 152 A CB -0.931 17.931 19.000 -0.228 0.000 0.818 152 A HN 0.402 nan 8.150 nan 0.000 0.443 153 F N -0.865 118.938 119.950 -0.244 0.000 2.186 153 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 153 F C 2.691 178.263 175.800 -0.380 0.000 1.090 153 F CA 0.963 58.826 58.000 -0.229 0.000 1.307 153 F CB -0.102 38.841 39.000 -0.095 0.000 1.019 153 F HN 0.209 nan 8.300 nan 0.000 0.489 154 R N 1.156 121.481 120.500 -0.292 0.000 2.073 154 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 154 R C 2.218 178.013 176.300 -0.841 0.000 1.134 154 R CA 1.392 56.994 56.100 -0.829 0.000 0.952 154 R CB -0.198 29.845 30.300 -0.429 0.000 0.850 154 R HN 0.235 nan 8.270 nan 0.000 0.433 155 R N -0.397 119.834 120.500 -0.448 0.000 2.115 155 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 155 R C 2.242 178.401 176.300 -0.235 0.000 1.111 155 R CA 1.112 57.021 56.100 -0.318 0.000 0.976 155 R CB -0.185 29.950 30.300 -0.275 0.000 0.870 155 R HN 0.234 nan 8.270 nan 0.000 0.445 156 A N 1.256 123.951 122.820 -0.209 0.000 1.897 156 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 156 A C 1.902 179.497 177.584 0.018 0.000 1.181 156 A CA 1.073 53.051 52.037 -0.098 0.000 0.620 156 A CB -0.580 18.335 19.000 -0.142 0.000 0.821 156 A HN 0.534 nan 8.150 nan 0.000 0.443 157 Y N -0.533 119.772 120.300 0.008 0.000 2.616 157 Y HA 0.125 4.675 4.550 -0.000 0.000 0.296 157 Y C 1.383 177.284 175.900 0.003 0.000 1.154 157 Y CA 0.236 58.341 58.100 0.009 0.000 1.325 157 Y CB -1.052 37.407 38.460 -0.001 0.000 1.007 157 Y HN 0.235 nan 8.280 nan 0.000 0.542 158 N N 0.993 119.796 118.700 0.171 0.000 2.467 158 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 158 N C 0.708 176.263 175.510 0.076 0.000 1.106 158 N CA 0.499 53.632 53.050 0.139 0.000 0.892 158 N CB 0.079 38.578 38.487 0.019 0.000 0.969 158 N HN 0.550 nan 8.380 nan 0.000 0.454 159 K N 0.506 120.945 120.400 0.064 0.000 2.387 159 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 159 K C 0.380 177.012 176.600 0.054 0.000 1.030 159 K CA 0.042 56.355 56.287 0.043 0.000 1.099 159 K CB 0.837 33.349 32.500 0.019 0.000 0.863 159 K HN 0.189 nan 8.250 nan 0.000 0.529 160 I N -3.588 117.028 120.570 0.077 0.000 2.740 160 I HA 0.323 4.493 4.170 -0.000 0.000 0.303 160 I C 0.976 177.123 176.117 0.051 0.000 1.044 160 I CA -0.898 60.439 61.300 0.061 0.000 1.064 160 I CB 1.931 39.972 38.000 0.068 0.000 1.249 160 I HN -0.246 nan 8.210 nan 0.000 0.433 161 T N 1.923 116.497 114.554 0.034 0.000 2.635 161 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 161 T C -1.154 173.553 174.700 0.011 0.000 1.040 161 T CA 1.599 63.714 62.100 0.024 0.000 1.156 161 T CB -1.470 67.412 68.868 0.023 0.000 0.863 161 T HN 0.656 nan 8.240 nan 0.000 0.430 162 P HA 0.355 nan 4.420 nan 0.000 0.276 162 P C -0.707 176.563 177.300 -0.050 0.000 1.261 162 P CA -0.214 62.874 63.100 -0.020 0.000 0.800 162 P CB 0.746 32.434 31.700 -0.021 0.000 1.066 163 S N -0.360 115.290 115.700 -0.084 0.000 2.584 163 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 163 S C 0.124 174.622 174.600 -0.169 0.000 1.311 163 S CA -0.278 57.824 58.200 -0.163 0.000 1.034 163 S CB 0.019 63.136 63.200 -0.138 0.000 0.939 163 S HN 0.504 nan 8.310 nan 0.000 0.513 164 C N 1.557 120.687 119.300 -0.284 0.000 3.044 164 C HA 0.664 5.124 4.460 -0.000 0.000 0.315 164 C C -0.210 174.678 174.990 -0.171 0.000 1.320 164 C CA -1.070 57.839 59.018 -0.181 0.000 1.582 164 C CB 1.542 29.230 27.740 -0.085 0.000 2.039 164 C HN 0.825 nan 8.230 nan 0.000 0.466 165 R N 0.765 121.225 120.500 -0.066 0.000 2.534 165 R HA 0.650 4.990 4.340 -0.000 0.000 0.301 165 R C -1.389 174.936 176.300 0.041 0.000 0.961 165 R CA -0.377 55.713 56.100 -0.018 0.000 0.871 165 R CB 1.345 31.636 30.300 -0.014 0.000 1.170 165 R HN 0.592 nan 8.270 nan 0.000 0.446 166 I N 3.055 123.686 120.570 0.102 0.000 2.291 166 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 166 I C 0.049 176.239 176.117 0.122 0.000 1.050 166 I CA -0.229 61.173 61.300 0.171 0.000 1.245 166 I CB 0.844 38.997 38.000 0.255 0.000 1.405 166 I HN 0.323 nan 8.210 nan 0.000 0.478 167 K N 6.288 126.752 120.400 0.107 0.000 2.274 167 K HA 0.490 4.810 4.320 -0.000 0.000 0.262 167 K C -1.093 175.559 176.600 0.086 0.000 0.961 167 K CA -0.602 55.732 56.287 0.077 0.000 0.833 167 K CB 1.818 34.348 32.500 0.050 0.000 1.102 167 K HN 0.319 nan 8.250 nan 0.000 0.436 168 V N 4.654 124.608 119.914 0.068 0.000 2.372 168 V HA 0.038 4.158 4.120 -0.000 0.000 0.261 168 V C 0.935 177.062 176.094 0.055 0.000 1.055 168 V CA -0.159 62.177 62.300 0.059 0.000 0.930 168 V CB 0.788 32.639 31.823 0.046 0.000 1.031 168 V HN 0.901 nan 8.190 nan 0.000 0.479 169 E N 4.649 124.885 120.200 0.060 0.000 2.023 169 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 169 E C 0.949 177.591 176.600 0.070 0.000 0.964 169 E CA 0.751 57.190 56.400 0.064 0.000 0.845 169 E CB 0.193 29.937 29.700 0.073 0.000 0.813 169 E HN 0.549 nan 8.360 nan 0.000 0.476 170 R N 0.139 120.693 120.500 0.089 0.000 2.325 170 R HA 0.488 4.828 4.340 -0.000 0.000 0.323 170 R C -0.694 175.658 176.300 0.086 0.000 1.177 170 R CA 0.501 56.658 56.100 0.094 0.000 1.018 170 R CB 0.384 30.760 30.300 0.128 0.000 1.070 170 R HN 0.333 nan 8.270 nan 0.000 0.495 171 G N 2.291 111.130 108.800 0.065 0.000 1.788 171 G HA2 0.028 3.988 3.960 -0.000 0.000 0.267 171 G HA3 0.028 3.988 3.960 -0.000 0.000 0.267 171 G C -0.402 174.523 174.900 0.042 0.000 1.786 171 G CA -0.626 44.508 45.100 0.056 0.000 0.915 171 G HN 0.562 nan 8.290 nan 0.000 0.625 172 E N 0.946 121.168 120.200 0.038 0.000 2.995 172 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 172 E C -0.278 176.336 176.600 0.023 0.000 0.980 172 E CA -0.231 56.186 56.400 0.029 0.000 1.172 172 E CB 1.057 30.774 29.700 0.028 0.000 1.088 172 E HN 0.370 nan 8.360 nan 0.000 0.463 173 E N 1.432 121.646 120.200 0.023 0.000 2.325 173 E HA 0.168 4.518 4.350 -0.000 0.000 0.295 173 E C -0.586 176.021 176.600 0.012 0.000 1.461 173 E CA -0.068 56.342 56.400 0.017 0.000 1.698 173 E CB 0.101 29.812 29.700 0.019 0.000 1.496 173 E HN 0.074 nan 8.360 nan 0.000 0.474 174 L N 0.000 121.230 121.223 0.012 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.845 54.840 0.009 0.000 0.813 174 L CB 0.000 42.066 42.059 0.012 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502