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 1yit_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 0.096 0.000 0.988 4 K CA 0.000 56.339 56.287 0.087 0.000 0.838 4 K CB 0.000 32.583 32.500 0.139 0.000 1.064 5 P HA 0.155 nan 4.420 nan 0.000 0.272 5 P C -0.046 177.321 177.300 0.112 0.000 1.223 5 P CA -0.330 62.811 63.100 0.068 0.000 0.784 5 P CB 0.631 32.350 31.700 0.032 0.000 0.923 6 A N 1.219 124.094 122.820 0.092 0.000 2.119 6 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 6 A C 2.033 179.664 177.584 0.078 0.000 1.152 6 A CA 1.218 53.327 52.037 0.119 0.000 0.708 6 A CB -1.268 17.780 19.000 0.080 0.000 0.805 6 A HN 0.618 nan 8.150 nan 0.000 0.460 7 S N 0.045 115.761 115.700 0.027 0.000 2.420 7 S HA -0.221 4.249 4.470 -0.000 0.000 0.237 7 S C 1.795 176.344 174.600 -0.084 0.000 1.023 7 S CA 1.774 59.963 58.200 -0.018 0.000 0.991 7 S CB -0.652 62.534 63.200 -0.024 0.000 0.792 7 S HN 0.559 nan 8.310 nan 0.000 0.488 8 M N -0.591 118.924 119.600 -0.141 0.000 2.492 8 M HA 0.131 4.611 4.480 -0.000 0.000 0.262 8 M C 0.698 176.550 176.300 -0.745 0.000 1.090 8 M CA 1.136 56.159 55.300 -0.462 0.000 1.110 8 M CB -0.094 32.142 32.600 -0.607 0.000 1.407 8 M HN 0.415 nan 8.290 nan 0.000 0.470 9 Y N -1.585 118.714 120.300 -0.003 0.000 2.666 9 Y HA 0.208 4.758 4.550 -0.000 0.000 0.260 9 Y C 1.868 177.771 175.900 0.006 0.000 1.089 9 Y CA -0.570 57.530 58.100 0.000 0.000 1.246 9 Y CB 0.000 38.465 38.460 0.009 0.000 1.353 9 Y HN 0.110 nan 8.280 nan 0.000 0.558 10 R N 0.249 120.815 120.500 0.110 0.000 2.237 10 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 10 R C -0.706 175.622 176.300 0.046 0.000 1.080 10 R CA 0.929 57.073 56.100 0.074 0.000 0.995 10 R CB -0.219 30.110 30.300 0.049 0.000 0.875 10 R HN 0.090 nan 8.270 nan 0.000 0.462 11 D N 1.261 121.679 120.400 0.030 0.000 2.253 11 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 11 D C 0.087 176.405 176.300 0.029 0.000 1.049 11 D CA -0.417 53.594 54.000 0.018 0.000 0.929 11 D CB 1.699 42.498 40.800 -0.003 0.000 1.176 11 D HN 0.081 nan 8.370 nan 0.000 0.437 12 I N 2.021 122.606 120.570 0.025 0.000 2.682 12 I HA 0.012 4.182 4.170 -0.000 0.000 0.302 12 I C 0.836 176.966 176.117 0.023 0.000 1.180 12 I CA -0.196 61.123 61.300 0.032 0.000 1.146 12 I CB 0.082 38.102 38.000 0.034 0.000 1.756 12 I HN 0.268 nan 8.210 nan 0.000 0.559 13 D N 1.906 122.314 120.400 0.014 0.000 2.394 13 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 13 D C 0.687 176.992 176.300 0.008 0.000 0.990 13 D CA 0.133 54.137 54.000 0.006 0.000 0.902 13 D CB 0.282 41.078 40.800 -0.006 0.000 1.038 13 D HN 0.185 nan 8.370 nan 0.000 0.499 14 K N 1.501 121.905 120.400 0.007 0.000 2.230 14 K HA 0.278 4.598 4.320 -0.000 0.000 0.253 14 K C -2.185 174.433 176.600 0.030 0.000 1.008 14 K CA -1.219 55.070 56.287 0.003 0.000 0.910 14 K CB -0.018 32.471 32.500 -0.017 0.000 0.994 14 K HN 0.027 nan 8.250 nan 0.000 0.495 15 P HA 0.000 nan 4.420 nan 0.000 0.273 15 P C -1.053 176.313 177.300 0.109 0.000 1.250 15 P CA -0.212 62.928 63.100 0.067 0.000 0.793 15 P CB 0.397 32.140 31.700 0.073 0.000 1.011 16 A N 1.167 124.056 122.820 0.115 0.000 2.450 16 A HA 0.178 4.498 4.320 -0.000 0.000 0.255 16 A C -0.959 176.762 177.584 0.229 0.000 1.096 16 A CA 0.356 52.477 52.037 0.139 0.000 0.778 16 A CB -0.850 18.207 19.000 0.094 0.000 1.031 16 A HN 0.538 nan 8.150 nan 0.000 0.494 17 Y N 3.183 123.525 120.300 0.069 0.000 2.787 17 Y HA 0.363 4.913 4.550 -0.000 0.000 0.352 17 Y C 1.131 177.082 175.900 0.085 0.000 1.027 17 Y CA -0.113 58.038 58.100 0.085 0.000 1.219 17 Y CB 1.030 39.543 38.460 0.088 0.000 1.110 17 Y HN 0.759 nan 8.280 nan 0.000 0.614 18 T N -1.336 113.197 114.554 -0.035 0.000 2.964 18 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 18 T C 0.541 175.185 174.700 -0.094 0.000 0.982 18 T CA -0.275 61.792 62.100 -0.055 0.000 0.959 18 T CB 0.049 68.925 68.868 0.012 0.000 1.141 18 T HN 0.183 nan 8.240 nan 0.000 0.494 19 R N 3.002 123.467 120.500 -0.059 0.000 2.936 19 R HA 0.133 4.473 4.340 -0.000 0.000 0.361 19 R C 0.945 177.204 176.300 -0.068 0.000 0.873 19 R CA 0.011 56.112 56.100 0.002 0.000 1.041 19 R CB -0.595 29.844 30.300 0.231 0.000 0.924 19 R HN 0.560 nan 8.270 nan 0.000 0.401 20 R N 1.782 122.219 120.500 -0.106 0.000 2.280 20 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 20 R C 1.157 177.360 176.300 -0.162 0.000 1.043 20 R CA 0.699 56.730 56.100 -0.115 0.000 1.006 20 R CB 0.275 30.524 30.300 -0.085 0.000 0.885 20 R HN 0.586 nan 8.270 nan 0.000 0.467 21 E N -0.169 119.854 120.200 -0.296 0.000 2.511 21 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 21 E C 0.427 176.670 176.600 -0.595 0.000 1.066 21 E CA 0.961 57.072 56.400 -0.481 0.000 0.871 21 E CB 0.036 29.336 29.700 -0.666 0.000 0.863 21 E HN 0.534 nan 8.360 nan 0.000 0.520 22 Y N 0.102 120.372 120.300 -0.050 0.000 2.448 22 Y HA 0.380 4.930 4.550 -0.000 0.000 0.257 22 Y C 0.926 176.809 175.900 -0.029 0.000 1.089 22 Y CA -0.552 57.529 58.100 -0.033 0.000 1.245 22 Y CB 1.033 39.477 38.460 -0.027 0.000 1.282 22 Y HN -0.142 nan 8.280 nan 0.000 0.529 23 I N 1.200 121.793 120.570 0.039 0.000 2.441 23 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 23 I C -0.050 176.070 176.117 0.005 0.000 0.994 23 I CA -0.648 60.656 61.300 0.007 0.000 1.144 23 I CB 1.960 39.859 38.000 -0.168 0.000 1.314 23 I HN -0.025 nan 8.210 nan 0.000 0.445 24 T N 0.454 115.034 114.554 0.044 0.000 2.887 24 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 24 T C 0.575 175.298 174.700 0.038 0.000 1.087 24 T CA -0.195 61.922 62.100 0.028 0.000 1.009 24 T CB 1.740 70.627 68.868 0.031 0.000 1.203 24 T HN 1.106 nan 8.240 nan 0.000 0.518 25 G N 0.854 109.668 108.800 0.024 0.000 2.221 25 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.265 25 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.265 25 G C 0.026 174.937 174.900 0.019 0.000 1.041 25 G CA 0.145 45.261 45.100 0.026 0.000 0.807 25 G HN 1.012 nan 8.290 nan 0.000 0.502 26 I N 1.172 121.745 120.570 0.005 0.000 2.396 26 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 26 I C -1.389 174.715 176.117 -0.022 0.000 1.056 26 I CA -1.867 59.425 61.300 -0.013 0.000 1.365 26 I CB 0.668 38.652 38.000 -0.027 0.000 1.407 26 I HN -0.074 nan 8.210 nan 0.000 0.509 27 P HA 0.073 nan 4.420 nan 0.000 0.266 27 P C 0.326 177.608 177.300 -0.031 0.000 1.195 27 P CA -0.151 62.937 63.100 -0.020 0.000 0.768 27 P CB 0.507 32.197 31.700 -0.017 0.000 0.838 28 G N 1.565 110.376 108.800 0.018 0.000 2.614 28 G HA2 0.221 4.181 3.960 -0.000 0.000 0.239 28 G HA3 0.221 4.181 3.960 -0.000 0.000 0.239 28 G C -0.022 174.931 174.900 0.088 0.000 1.240 28 G CA -0.314 44.808 45.100 0.037 0.000 0.842 28 G HN 0.522 nan 8.290 nan 0.000 0.584 29 S N -0.420 115.343 115.700 0.106 0.000 2.548 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 29 S C 1.343 176.089 174.600 0.244 0.000 1.315 29 S CA -0.455 57.890 58.200 0.241 0.000 1.050 29 S CB 0.675 63.964 63.200 0.148 0.000 0.918 29 S HN 0.547 nan 8.310 nan 0.000 0.497 30 K N 3.563 124.130 120.400 0.278 0.000 2.418 30 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 30 K C 0.080 176.669 176.600 -0.018 0.000 1.035 30 K CA 0.342 56.628 56.287 -0.003 0.000 1.003 30 K CB -0.126 32.222 32.500 -0.253 0.000 0.793 30 K HN 0.650 nan 8.250 nan 0.000 0.494 31 I N 1.768 122.344 120.570 0.010 0.000 2.581 31 I HA -0.097 4.073 4.170 -0.000 0.000 0.285 31 I C 1.532 177.640 176.117 -0.015 0.000 1.129 31 I CA -0.402 60.867 61.300 -0.052 0.000 1.397 31 I CB 0.999 38.918 38.000 -0.136 0.000 1.399 31 I HN 0.127 nan 8.210 nan 0.000 0.537 32 A N 6.477 129.282 122.820 -0.025 0.000 1.841 32 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 32 A C 0.663 178.269 177.584 0.037 0.000 1.199 32 A CA 1.536 53.578 52.037 0.009 0.000 0.621 32 A CB -0.161 18.840 19.000 0.003 0.000 0.835 32 A HN 0.825 nan 8.150 nan 0.000 0.445 33 Q N -4.156 115.652 119.800 0.014 0.000 2.426 33 Q HA 0.577 4.917 4.340 -0.000 0.000 0.278 33 Q C -0.519 175.490 176.000 0.015 0.000 1.007 33 Q CA -0.481 55.371 55.803 0.081 0.000 0.850 33 Q CB 0.868 29.661 28.738 0.093 0.000 1.427 33 Q HN 0.351 nan 8.270 nan 0.000 0.391 34 H N 0.141 119.208 119.070 -0.006 0.000 2.465 34 H HA 0.252 4.808 4.556 -0.000 0.000 0.289 34 H C -0.379 174.991 175.328 0.070 0.000 1.022 34 H CA 0.600 56.629 56.048 -0.032 0.000 1.340 34 H CB 0.660 30.338 29.762 -0.141 0.000 1.437 34 H HN 0.280 nan 8.280 nan 0.000 0.539 35 K N 1.201 121.727 120.400 0.211 0.000 2.263 35 K HA 0.408 4.728 4.320 -0.000 0.000 0.272 35 K C -0.719 175.963 176.600 0.137 0.000 1.033 35 K CA -0.168 56.224 56.287 0.174 0.000 0.884 35 K CB 1.755 34.347 32.500 0.153 0.000 1.107 35 K HN 0.054 nan 8.250 nan 0.000 0.460 36 M N 0.441 120.131 119.600 0.150 0.000 2.819 36 M HA 0.494 4.974 4.480 -0.000 0.000 0.300 36 M C 0.731 177.101 176.300 0.116 0.000 1.237 36 M CA -0.331 55.052 55.300 0.138 0.000 0.813 36 M CB 1.868 34.574 32.600 0.175 0.000 1.755 36 M HN 0.836 nan 8.290 nan 0.000 0.484 37 G N 0.797 109.629 108.800 0.053 0.000 2.509 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.259 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.259 37 G C -0.511 174.242 174.900 -0.245 0.000 1.169 37 G CA -0.426 44.477 45.100 -0.328 0.000 0.953 37 G HN 0.684 nan 8.290 nan 0.000 0.563 38 R N 1.628 121.984 120.500 -0.240 0.000 2.825 38 R HA 0.253 4.593 4.340 -0.000 0.000 0.261 38 R C 0.496 176.783 176.300 -0.021 0.000 1.341 38 R CA 0.141 56.180 56.100 -0.102 0.000 1.353 38 R CB 0.170 30.432 30.300 -0.063 0.000 1.191 38 R HN 0.567 nan 8.270 nan 0.000 0.590 39 K N 1.702 122.097 120.400 -0.008 0.000 2.715 39 K HA -0.005 4.315 4.320 -0.000 0.000 0.248 39 K C 0.287 176.899 176.600 0.019 0.000 1.276 39 K CA 0.186 56.485 56.287 0.020 0.000 1.209 39 K CB 0.359 32.882 32.500 0.038 0.000 1.509 39 K HN 0.462 nan 8.250 nan 0.000 0.261 40 Q N -0.069 119.743 119.800 0.019 0.000 2.010 40 Q HA 0.071 4.411 4.340 -0.000 0.000 0.215 40 Q C -0.034 175.979 176.000 0.022 0.000 0.697 40 Q CA -0.127 55.686 55.803 0.016 0.000 0.855 40 Q CB 0.661 29.403 28.738 0.007 0.000 1.235 40 Q HN 0.386 nan 8.270 nan 0.000 0.442 41 K N 0.894 121.321 120.400 0.045 0.000 2.318 41 K HA 0.139 4.459 4.320 -0.000 0.000 0.243 41 K C -0.833 175.809 176.600 0.070 0.000 1.047 41 K CA -0.060 56.269 56.287 0.070 0.000 0.937 41 K CB 0.634 33.225 32.500 0.151 0.000 1.225 41 K HN -0.168 nan 8.250 nan 0.000 0.506 42 D N -0.589 119.860 120.400 0.081 0.000 2.350 42 D HA 0.269 4.909 4.640 -0.000 0.000 0.238 42 D C 0.098 176.397 176.300 -0.003 0.000 0.989 42 D CA -0.411 53.596 54.000 0.012 0.000 0.921 42 D CB 1.755 42.552 40.800 -0.005 0.000 1.297 42 D HN 0.560 nan 8.370 nan 0.000 0.490 43 A N 0.487 123.151 122.820 -0.259 0.000 2.121 43 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 43 A C 1.135 178.643 177.584 -0.127 0.000 1.154 43 A CA 1.195 52.845 52.037 -0.645 0.000 0.679 43 A CB -0.147 18.266 19.000 -0.978 0.000 0.795 43 A HN 0.426 nan 8.150 nan 0.000 0.458 44 D N -0.055 120.337 120.400 -0.014 0.000 2.333 44 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 44 D C 0.412 176.753 176.300 0.069 0.000 0.984 44 D CA 0.437 54.466 54.000 0.049 0.000 0.873 44 D CB -0.211 40.602 40.800 0.022 0.000 0.935 44 D HN 0.341 nan 8.370 nan 0.000 0.521 45 D N -0.100 120.343 120.400 0.073 0.000 2.363 45 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 45 D C -0.166 176.010 176.300 -0.207 0.000 1.020 45 D CA 0.458 54.414 54.000 -0.074 0.000 0.892 45 D CB 0.159 40.863 40.800 -0.161 0.000 0.900 45 D HN 0.276 nan 8.370 nan 0.000 0.531 46 Y N -0.738 119.585 120.300 0.038 0.000 2.429 46 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 46 Y C -1.494 174.464 175.900 0.097 0.000 1.004 46 Y CA -2.255 55.897 58.100 0.086 0.000 1.075 46 Y CB 1.587 40.140 38.460 0.155 0.000 1.214 46 Y HN -0.241 nan 8.280 nan 0.000 0.455 47 P HA -0.040 nan 4.420 nan 0.000 0.217 47 P C -0.451 176.946 177.300 0.162 0.000 1.154 47 P CA 0.905 64.092 63.100 0.146 0.000 0.841 47 P CB 0.447 32.206 31.700 0.097 0.000 0.788 48 V N 1.112 121.138 119.914 0.186 0.000 2.394 48 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 48 V C -0.012 176.170 176.094 0.147 0.000 1.031 48 V CA -0.381 62.002 62.300 0.139 0.000 0.881 48 V CB 1.189 33.070 31.823 0.096 0.000 0.982 48 V HN 0.019 nan 8.190 nan 0.000 0.451 49 Q N 5.142 125.000 119.800 0.097 0.000 2.347 49 Q HA 0.580 4.920 4.340 -0.000 0.000 0.265 49 Q C -1.578 174.398 176.000 -0.041 0.000 1.024 49 Q CA -0.405 55.403 55.803 0.009 0.000 0.731 49 Q CB 1.503 30.307 28.738 0.110 0.000 1.245 49 Q HN 0.770 nan 8.270 nan 0.000 0.472 50 I N 2.089 122.611 120.570 -0.080 0.000 2.433 50 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 50 I C -0.323 175.920 176.117 0.210 0.000 1.001 50 I CA -0.573 60.753 61.300 0.045 0.000 1.119 50 I CB 2.179 40.192 38.000 0.022 0.000 1.289 50 I HN 0.457 nan 8.210 nan 0.000 0.438 51 S N 5.519 121.343 115.700 0.207 0.000 2.607 51 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 51 S C -0.858 173.757 174.600 0.025 0.000 1.086 51 S CA -0.601 57.683 58.200 0.140 0.000 0.995 51 S CB 2.259 65.475 63.200 0.027 0.000 1.084 51 S HN 0.404 nan 8.310 nan 0.000 0.507 52 L N 2.585 123.638 121.223 -0.283 0.000 2.280 52 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 52 L C -1.291 175.508 176.870 -0.119 0.000 1.023 52 L CA -0.224 54.438 54.840 -0.297 0.000 0.819 52 L CB 0.129 41.843 42.059 -0.574 0.000 1.212 52 L HN 0.583 nan 8.230 nan 0.000 0.420 53 I N 5.671 126.209 120.570 -0.054 0.000 2.336 53 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 53 I C -0.288 175.805 176.117 -0.040 0.000 0.991 53 I CA -0.957 60.319 61.300 -0.039 0.000 1.227 53 I CB 1.739 39.727 38.000 -0.019 0.000 1.366 53 I HN 0.221 nan 8.210 nan 0.000 0.466 54 V N 7.019 126.908 119.914 -0.041 0.000 2.470 54 V HA 0.045 4.165 4.120 -0.000 0.000 0.276 54 V C 1.175 177.249 176.094 -0.033 0.000 1.040 54 V CA 0.109 62.387 62.300 -0.037 0.000 1.008 54 V CB 0.844 32.645 31.823 -0.035 0.000 0.990 54 V HN 0.792 nan 8.190 nan 0.000 0.477 55 E N 3.186 123.362 120.200 -0.041 0.000 2.435 55 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 55 E C 0.046 176.629 176.600 -0.027 0.000 1.029 55 E CA 0.353 56.731 56.400 -0.037 0.000 0.865 55 E CB 0.515 30.184 29.700 -0.050 0.000 0.833 55 E HN 0.744 nan 8.360 nan 0.000 0.510 56 E N 0.442 120.628 120.200 -0.023 0.000 2.293 56 E HA 0.240 4.590 4.350 -0.000 0.000 0.270 56 E C -1.098 175.497 176.600 -0.008 0.000 0.879 56 E CA -0.459 55.932 56.400 -0.015 0.000 0.756 56 E CB 2.097 31.787 29.700 -0.015 0.000 1.208 56 E HN -0.189 nan 8.360 nan 0.000 0.428 57 T N 2.032 116.584 114.554 -0.003 0.000 2.799 57 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 57 T C 0.051 174.756 174.700 0.008 0.000 0.947 57 T CA -0.257 61.845 62.100 0.003 0.000 1.141 57 T CB 0.001 68.873 68.868 0.007 0.000 0.891 57 T HN 0.355 nan 8.240 nan 0.000 0.533 58 V N 1.586 121.507 119.914 0.012 0.000 3.080 58 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 58 V C -1.604 174.507 176.094 0.029 0.000 1.389 58 V CA -1.290 61.022 62.300 0.020 0.000 1.049 58 V CB 2.151 33.984 31.823 0.017 0.000 1.078 58 V HN 0.608 nan 8.190 nan 0.000 0.468 59 Q N 0.948 120.773 119.800 0.041 0.000 2.325 59 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 59 Q C -1.629 174.401 176.000 0.050 0.000 1.020 59 Q CA -0.486 55.350 55.803 0.054 0.000 0.785 59 Q CB 2.537 31.324 28.738 0.082 0.000 1.259 59 Q HN 0.661 nan 8.270 nan 0.000 0.452 60 L N 3.114 124.357 121.223 0.033 0.000 2.298 60 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 60 L C 0.140 177.029 176.870 0.032 0.000 1.013 60 L CA -0.763 54.092 54.840 0.025 0.000 0.824 60 L CB 1.036 43.091 42.059 -0.006 0.000 1.221 60 L HN 0.366 nan 8.230 nan 0.000 0.418 61 R N 1.996 122.525 120.500 0.048 0.000 2.590 61 R HA 0.037 4.377 4.340 -0.000 0.000 0.274 61 R C 1.287 177.662 176.300 0.123 0.000 1.061 61 R CA -0.517 55.631 56.100 0.081 0.000 1.081 61 R CB 0.587 30.924 30.300 0.060 0.000 0.984 61 R HN 0.643 nan 8.270 nan 0.000 0.448 62 H N 2.204 121.237 119.070 -0.062 0.000 2.496 62 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 62 H C 1.536 176.832 175.328 -0.053 0.000 1.107 62 H CA 1.728 57.739 56.048 -0.062 0.000 1.263 62 H CB -0.569 29.161 29.762 -0.053 0.000 1.369 62 H HN 0.796 nan 8.280 nan 0.000 0.541 63 G N 0.013 108.602 108.800 -0.352 0.000 2.408 63 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 63 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 63 G C 1.898 176.715 174.900 -0.138 0.000 1.150 63 G CA 0.862 45.761 45.100 -0.334 0.000 0.776 63 G HN 0.511 nan 8.290 nan 0.000 0.542 64 S N 0.274 115.935 115.700 -0.065 0.000 2.357 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 64 S C 2.321 176.913 174.600 -0.013 0.000 1.031 64 S CA 0.349 58.535 58.200 -0.023 0.000 0.982 64 S CB -0.178 63.024 63.200 0.005 0.000 0.853 64 S HN 0.129 nan 8.310 nan 0.000 0.458 65 L N 1.784 122.990 121.223 -0.027 0.000 1.978 65 L HA -0.178 4.162 4.340 -0.000 0.000 0.218 65 L C 2.639 179.502 176.870 -0.010 0.000 1.075 65 L CA 2.055 56.869 54.840 -0.043 0.000 0.767 65 L CB -1.744 40.249 42.059 -0.110 0.000 0.890 65 L HN 0.346 nan 8.230 nan 0.000 0.434 66 E N 0.081 120.246 120.200 -0.058 0.000 2.023 66 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 66 E C 2.155 178.738 176.600 -0.028 0.000 1.003 66 E CA 1.779 58.145 56.400 -0.057 0.000 0.809 66 E CB -0.296 29.347 29.700 -0.095 0.000 0.755 66 E HN 0.339 nan 8.360 nan 0.000 0.449 67 A N 0.283 123.080 122.820 -0.039 0.000 1.892 67 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 67 A C 2.488 180.065 177.584 -0.012 0.000 1.188 67 A CA 3.112 55.132 52.037 -0.029 0.000 0.631 67 A CB -1.202 17.778 19.000 -0.033 0.000 0.822 67 A HN 0.488 nan 8.150 nan 0.000 0.447 68 S N -1.088 114.625 115.700 0.023 0.000 2.414 68 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 68 S C 2.072 176.677 174.600 0.008 0.000 1.022 68 S CA 0.922 59.142 58.200 0.034 0.000 0.958 68 S CB -0.388 62.879 63.200 0.112 0.000 0.797 68 S HN 0.572 nan 8.310 nan 0.000 0.493 69 R N 0.516 121.087 120.500 0.118 0.000 2.075 69 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 69 R C 2.277 178.544 176.300 -0.055 0.000 1.126 69 R CA 1.335 57.479 56.100 0.074 0.000 0.963 69 R CB -0.754 29.694 30.300 0.247 0.000 0.858 69 R HN 0.483 nan 8.270 nan 0.000 0.435 70 L N 1.232 122.440 121.223 -0.024 0.000 1.970 70 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 70 L C 2.398 179.239 176.870 -0.049 0.000 1.071 70 L CA 2.573 57.393 54.840 -0.033 0.000 0.751 70 L CB -0.857 41.185 42.059 -0.027 0.000 0.889 70 L HN 0.311 nan 8.230 nan 0.000 0.432 71 S N -0.935 114.731 115.700 -0.057 0.000 2.500 71 S HA -0.085 4.385 4.470 -0.000 0.000 0.239 71 S C 1.820 176.369 174.600 -0.086 0.000 0.989 71 S CA 0.806 58.968 58.200 -0.064 0.000 0.951 71 S CB -0.682 62.474 63.200 -0.072 0.000 0.759 71 S HN 0.528 nan 8.310 nan 0.000 0.523 72 A N 2.535 125.280 122.820 -0.125 0.000 1.862 72 A HA 0.105 4.425 4.320 -0.000 0.000 0.211 72 A C 2.191 179.703 177.584 -0.121 0.000 1.220 72 A CA 0.905 52.850 52.037 -0.154 0.000 0.616 72 A CB -1.072 17.754 19.000 -0.290 0.000 0.878 72 A HN 0.613 nan 8.150 nan 0.000 0.453 73 N N -0.468 118.159 118.700 -0.123 0.000 2.149 73 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 73 N C 2.044 177.521 175.510 -0.055 0.000 1.019 73 N CA 1.150 54.148 53.050 -0.086 0.000 0.857 73 N CB -0.172 38.310 38.487 -0.008 0.000 0.997 73 N HN 0.440 nan 8.380 nan 0.000 0.426 74 R N -0.290 120.191 120.500 -0.030 0.000 2.127 74 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 74 R C 2.066 178.359 176.300 -0.012 0.000 1.134 74 R CA 1.587 57.679 56.100 -0.014 0.000 0.975 74 R CB -0.274 30.020 30.300 -0.009 0.000 0.865 74 R HN 0.410 nan 8.270 nan 0.000 0.447 75 H N 0.157 119.153 119.070 -0.123 0.000 2.343 75 H HA 0.025 4.581 4.556 -0.000 0.000 0.303 75 H C 1.968 177.186 175.328 -0.184 0.000 1.068 75 H CA 1.596 57.562 56.048 -0.137 0.000 1.359 75 H CB -0.170 29.505 29.762 -0.145 0.000 1.402 75 H HN 0.091 nan 8.280 nan 0.000 0.515 76 L N -0.097 120.958 121.223 -0.279 0.000 2.012 76 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 76 L C 2.459 179.154 176.870 -0.291 0.000 1.073 76 L CA 1.544 56.095 54.840 -0.481 0.000 0.748 76 L CB -0.527 41.006 42.059 -0.877 0.000 0.891 76 L HN 0.340 nan 8.230 nan 0.000 0.431 77 I N -0.047 120.456 120.570 -0.111 0.000 2.194 77 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 77 I C 2.771 178.836 176.117 -0.086 0.000 1.093 77 I CA 1.541 62.843 61.300 0.003 0.000 1.355 77 I CB -0.381 37.633 38.000 0.023 0.000 1.046 77 I HN 0.297 nan 8.210 nan 0.000 0.413 78 K N 0.655 120.959 120.400 -0.159 0.000 2.057 78 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 78 K C 1.895 178.337 176.600 -0.264 0.000 1.049 78 K CA 1.381 57.559 56.287 -0.181 0.000 0.931 78 K CB 0.128 32.525 32.500 -0.171 0.000 0.714 78 K HN 0.224 nan 8.250 nan 0.000 0.440 79 E N 0.127 120.060 120.200 -0.445 0.000 2.250 79 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 79 E C 1.252 177.574 176.600 -0.464 0.000 0.986 79 E CA 0.544 56.599 56.400 -0.577 0.000 0.849 79 E CB 0.466 29.558 29.700 -1.013 0.000 0.797 79 E HN 0.347 nan 8.360 nan 0.000 0.482 80 L N 0.068 121.120 121.223 -0.285 0.000 3.066 80 L HA 0.352 4.692 4.340 -0.000 0.000 0.265 80 L C 0.623 177.502 176.870 0.016 0.000 1.232 80 L CA -0.221 54.563 54.840 -0.093 0.000 1.031 80 L CB 0.188 42.277 42.059 0.051 0.000 1.379 80 L HN 0.005 nan 8.230 nan 0.000 0.563 81 G N 1.193 109.974 108.800 -0.031 0.000 2.880 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.617 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.617 81 G C 0.243 175.165 174.900 0.037 0.000 1.493 81 G CA -0.279 44.818 45.100 -0.005 0.000 0.916 81 G HN 0.497 nan 8.290 nan 0.000 0.553 82 E N 0.348 120.556 120.200 0.013 0.000 2.512 82 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 82 E C 1.054 177.646 176.600 -0.013 0.000 1.083 82 E CA 0.939 57.349 56.400 0.017 0.000 0.873 82 E CB 0.215 29.916 29.700 0.002 0.000 0.897 82 E HN 0.595 nan 8.360 nan 0.000 0.514 83 E N 0.079 120.262 120.200 -0.029 0.000 3.083 83 E HA 0.095 4.445 4.350 -0.000 0.000 0.168 83 E C 0.176 176.718 176.600 -0.097 0.000 0.934 83 E CA -0.364 55.985 56.400 -0.086 0.000 1.361 83 E CB 0.926 30.593 29.700 -0.054 0.000 1.032 83 E HN 0.164 nan 8.360 nan 0.000 0.447 84 G N 1.012 109.780 108.800 -0.053 0.000 2.720 84 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.237 84 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.237 84 G C 0.053 174.925 174.900 -0.046 0.000 1.239 84 G CA -0.063 45.058 45.100 0.034 0.000 0.847 84 G HN 0.077 nan 8.290 nan 0.000 0.593 85 D N 0.019 120.475 120.400 0.093 0.000 2.688 85 D HA 0.329 4.969 4.640 -0.000 0.000 0.228 85 D C -0.392 176.151 176.300 0.406 0.000 1.116 85 D CA -0.112 53.986 54.000 0.164 0.000 1.023 85 D CB -0.564 40.310 40.800 0.124 0.000 1.100 85 D HN 0.379 nan 8.370 nan 0.000 0.487 86 Y N -1.189 119.240 120.300 0.215 0.000 2.655 86 Y HA 0.595 5.145 4.550 -0.000 0.000 0.336 86 Y C -1.634 174.230 175.900 -0.059 0.000 1.154 86 Y CA -1.567 56.553 58.100 0.035 0.000 1.055 86 Y CB 1.073 39.527 38.460 -0.009 0.000 1.295 86 Y HN 0.003 nan 8.280 nan 0.000 0.465 87 K N 2.934 123.401 120.400 0.112 0.000 2.616 87 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 87 K C -2.054 174.720 176.600 0.290 0.000 0.995 87 K CA -0.774 55.593 56.287 0.133 0.000 0.860 87 K CB 2.102 34.581 32.500 -0.035 0.000 1.264 87 K HN 1.004 nan 8.250 nan 0.000 0.451 88 M N 2.092 121.885 119.600 0.322 0.000 2.578 88 M HA 0.480 4.960 4.480 -0.000 0.000 0.321 88 M C -1.345 175.129 176.300 0.291 0.000 1.182 88 M CA -0.072 55.391 55.300 0.273 0.000 0.965 88 M CB 2.565 35.282 32.600 0.194 0.000 1.694 88 M HN 0.785 nan 8.290 nan 0.000 0.461 89 T N 3.813 118.560 114.554 0.322 0.000 2.916 89 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 89 T C -1.518 173.364 174.700 0.302 0.000 1.031 89 T CA -0.590 61.690 62.100 0.299 0.000 0.993 89 T CB 1.572 70.617 68.868 0.295 0.000 1.045 89 T HN 0.608 nan 8.240 nan 0.000 0.454 90 L N 4.750 126.088 121.223 0.192 0.000 2.287 90 L HA 0.432 4.772 4.340 -0.000 0.000 0.280 90 L C 1.483 178.336 176.870 -0.028 0.000 1.055 90 L CA -0.375 54.403 54.840 -0.104 0.000 0.863 90 L CB 0.236 42.136 42.059 -0.264 0.000 1.245 90 L HN 0.623 nan 8.230 nan 0.000 0.432 91 R N 1.718 122.201 120.500 -0.028 0.000 2.307 91 R HA 0.126 4.466 4.340 -0.000 0.000 0.199 91 R C -0.171 176.218 176.300 0.148 0.000 1.000 91 R CA 0.127 56.290 56.100 0.105 0.000 1.023 91 R CB -0.214 30.142 30.300 0.094 0.000 0.908 91 R HN 0.331 nan 8.270 nan 0.000 0.473 92 K N 1.268 121.663 120.400 -0.008 0.000 2.123 92 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 92 K C -0.940 175.662 176.600 0.004 0.000 0.960 92 K CA -0.695 55.632 56.287 0.066 0.000 0.872 92 K CB 1.074 33.544 32.500 -0.049 0.000 1.079 92 K HN -0.129 nan 8.250 nan 0.000 0.440 93 F N 2.298 122.236 119.950 -0.021 0.000 2.532 93 F HA 0.312 4.839 4.527 -0.000 0.000 0.321 93 F C -1.795 173.798 175.800 -0.346 0.000 1.089 93 F CA -2.377 55.530 58.000 -0.156 0.000 0.926 93 F CB 1.819 40.594 39.000 -0.374 0.000 1.168 93 F HN 0.274 nan 8.300 nan 0.000 0.459 94 P HA 0.108 nan 4.420 nan 0.000 0.268 94 P C -0.054 177.147 177.300 -0.165 0.000 1.541 94 P CA 0.201 63.240 63.100 -0.102 0.000 1.093 94 P CB 0.174 31.847 31.700 -0.046 0.000 1.551 95 H N 0.738 119.853 119.070 0.075 0.000 2.486 95 H HA 0.046 4.602 4.556 -0.000 0.000 0.287 95 H C 0.870 176.214 175.328 0.026 0.000 1.010 95 H CA 0.425 56.498 56.048 0.042 0.000 1.324 95 H CB 0.230 30.015 29.762 0.038 0.000 1.446 95 H HN 0.380 nan 8.280 nan 0.000 0.537 96 Q N 2.031 121.921 119.800 0.149 0.000 2.286 96 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 96 Q C -0.811 175.247 176.000 0.096 0.000 1.028 96 Q CA -0.085 55.797 55.803 0.130 0.000 0.901 96 Q CB 0.540 29.353 28.738 0.124 0.000 1.183 96 Q HN -0.043 nan 8.270 nan 0.000 0.392 97 V N 6.533 126.533 119.914 0.142 0.000 2.498 97 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 97 V C 0.048 176.274 176.094 0.221 0.000 1.048 97 V CA -0.462 61.921 62.300 0.138 0.000 0.967 97 V CB 0.685 32.570 31.823 0.104 0.000 0.988 97 V HN 0.703 nan 8.190 nan 0.000 0.473 98 L N 6.422 127.682 121.223 0.063 0.000 2.317 98 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 98 L C 0.261 177.148 176.870 0.029 0.000 1.024 98 L CA -0.720 54.137 54.840 0.028 0.000 0.810 98 L CB 1.284 43.200 42.059 -0.239 0.000 1.240 98 L HN 0.714 nan 8.230 nan 0.000 0.427 99 R N 1.214 121.747 120.500 0.056 0.000 2.902 99 R HA 0.796 5.136 4.340 -0.000 0.000 0.258 99 R C -1.102 175.244 176.300 0.077 0.000 1.071 99 R CA -0.993 55.102 56.100 -0.007 0.000 1.024 99 R CB 2.081 32.252 30.300 -0.215 0.000 1.184 99 R HN 0.617 nan 8.270 nan 0.000 0.492 100 E N 0.923 121.134 120.200 0.019 0.000 2.291 100 E HA 0.101 4.451 4.350 -0.000 0.000 0.276 100 E C -1.481 175.112 176.600 -0.012 0.000 0.896 100 E CA -0.730 55.695 56.400 0.041 0.000 0.774 100 E CB 1.654 31.421 29.700 0.112 0.000 1.227 100 E HN 0.617 nan 8.360 nan 0.000 0.413 101 N N 4.471 123.152 118.700 -0.033 0.000 3.050 101 N HA 0.046 4.786 4.740 -0.000 0.000 0.289 101 N C -0.657 174.851 175.510 -0.002 0.000 1.209 101 N CA -0.110 52.926 53.050 -0.024 0.000 1.154 101 N CB 0.163 38.629 38.487 -0.034 0.000 1.444 101 N HN 0.406 nan 8.380 nan 0.000 0.529 115 G N -0.226 108.580 108.800 0.009 0.000 2.443 115 G HA2 0.140 4.100 3.960 -0.000 0.000 0.188 115 G HA3 0.140 4.100 3.960 -0.000 0.000 0.188 115 G C 0.787 175.691 174.900 0.007 0.000 1.654 115 G CA -0.084 45.019 45.100 0.006 0.000 0.685 115 G HN 0.366 nan 8.290 nan 0.000 0.694 116 M N 1.216 120.820 119.600 0.006 0.000 2.428 116 M HA 0.326 4.806 4.480 -0.000 0.000 0.239 116 M C 1.109 177.419 176.300 0.016 0.000 1.121 116 M CA -0.239 55.066 55.300 0.008 0.000 1.019 116 M CB -0.297 32.305 32.600 0.004 0.000 1.485 116 M HN 0.241 nan 8.290 nan 0.000 0.484 117 R N 1.517 122.027 120.500 0.016 0.000 2.489 117 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 117 R C 0.308 176.626 176.300 0.030 0.000 1.053 117 R CA 0.750 56.862 56.100 0.020 0.000 1.036 117 R CB 0.325 30.634 30.300 0.016 0.000 0.966 117 R HN 0.292 nan 8.270 nan 0.000 0.432 118 A N 3.074 125.916 122.820 0.037 0.000 2.312 118 A HA -0.221 4.099 4.320 -0.000 0.000 0.286 118 A C 0.898 178.526 177.584 0.075 0.000 1.425 118 A CA 0.983 53.054 52.037 0.056 0.000 0.748 118 A CB -1.703 17.326 19.000 0.047 0.000 1.126 118 A HN 1.024 nan 8.150 nan 0.000 0.368 119 A N 0.088 122.954 122.820 0.077 0.000 2.251 119 A HA 0.464 4.784 4.320 -0.000 0.000 0.209 119 A C 0.466 178.101 177.584 0.085 0.000 1.187 119 A CA 0.262 52.336 52.037 0.063 0.000 0.823 119 A CB -0.154 18.864 19.000 0.031 0.000 0.846 119 A HN 1.546 nan 8.150 nan 0.000 0.486 120 F N 1.736 121.679 119.950 -0.011 0.000 2.571 120 F HA 0.386 4.912 4.527 -0.000 0.000 0.390 120 F C 1.217 177.015 175.800 -0.004 0.000 1.043 120 F CA -0.040 57.949 58.000 -0.019 0.000 1.164 120 F CB 0.129 39.121 39.000 -0.013 0.000 1.049 120 F HN 0.186 nan 8.300 nan 0.000 0.552 121 G N 5.612 114.181 108.800 -0.386 0.000 2.684 121 G HA2 0.248 4.208 3.960 -0.000 0.000 0.255 121 G HA3 0.248 4.208 3.960 -0.000 0.000 0.255 121 G C -0.976 173.840 174.900 -0.139 0.000 1.219 121 G CA -0.814 44.154 45.100 -0.221 0.000 0.901 121 G HN 0.820 nan 8.290 nan 0.000 0.548 122 K N -0.851 119.529 120.400 -0.033 0.000 2.123 122 K HA 0.541 4.861 4.320 -0.000 0.000 0.259 122 K C -0.754 175.863 176.600 0.029 0.000 0.960 122 K CA -1.017 55.290 56.287 0.033 0.000 0.872 122 K CB 1.720 34.250 32.500 0.049 0.000 1.079 122 K HN 0.108 nan 8.250 nan 0.000 0.440 123 I N 3.149 123.760 120.570 0.069 0.000 2.742 123 I HA -0.152 4.018 4.170 -0.000 0.000 0.287 123 I C 0.956 177.088 176.117 0.025 0.000 1.186 123 I CA 0.321 61.660 61.300 0.064 0.000 1.417 123 I CB 0.893 38.945 38.000 0.087 0.000 1.377 123 I HN 0.711 nan 8.210 nan 0.000 0.556 124 V N 3.175 123.086 119.914 -0.005 0.000 3.562 124 V HA 0.804 4.924 4.120 -0.000 0.000 0.270 124 V C 0.636 176.684 176.094 -0.077 0.000 1.418 124 V CA 0.685 62.968 62.300 -0.028 0.000 1.033 124 V CB -0.002 31.809 31.823 -0.019 0.000 0.820 124 V HN 0.850 nan 8.190 nan 0.000 0.441 125 G N 0.348 109.071 108.800 -0.128 0.000 2.340 125 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 125 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 125 G C -0.816 173.929 174.900 -0.257 0.000 1.291 125 G CA 0.262 45.229 45.100 -0.221 0.000 0.841 125 G HN 0.858 nan 8.290 nan 0.000 0.500 126 T N -2.725 111.588 114.554 -0.401 0.000 2.906 126 T HA 0.972 5.322 4.350 -0.000 0.000 0.295 126 T C -0.294 174.308 174.700 -0.163 0.000 1.075 126 T CA 0.131 62.076 62.100 -0.257 0.000 1.005 126 T CB 1.858 70.561 68.868 -0.276 0.000 1.136 126 T HN 2.336 nan 8.240 nan 0.000 0.498 127 A N 0.468 123.254 122.820 -0.057 0.000 2.594 127 A HA 0.955 5.275 4.320 -0.000 0.000 0.291 127 A C -0.904 176.692 177.584 0.020 0.000 1.105 127 A CA -0.774 51.263 52.037 -0.000 0.000 0.694 127 A CB 1.194 20.207 19.000 0.022 0.000 1.291 127 A HN 1.705 nan 8.150 nan 0.000 0.410 128 A N 0.744 123.578 122.820 0.023 0.000 2.318 128 A HA 0.708 5.028 4.320 -0.000 0.000 0.324 128 A C -0.170 177.441 177.584 0.045 0.000 1.170 128 A CA -0.586 51.471 52.037 0.034 0.000 0.810 128 A CB 0.559 19.560 19.000 0.001 0.000 1.198 128 A HN 0.690 nan 8.150 nan 0.000 0.484 129 R N 1.838 122.380 120.500 0.070 0.000 2.196 129 R HA 0.427 4.767 4.340 -0.000 0.000 0.340 129 R C -1.177 175.150 176.300 0.045 0.000 1.043 129 R CA -0.179 55.956 56.100 0.059 0.000 0.883 129 R CB 1.032 31.374 30.300 0.070 0.000 1.078 129 R HN 0.457 nan 8.270 nan 0.000 0.462 130 V N 4.715 124.643 119.914 0.023 0.000 2.384 130 V HA 0.136 4.256 4.120 -0.000 0.000 0.287 130 V C -0.001 176.098 176.094 0.008 0.000 1.020 130 V CA -0.924 61.381 62.300 0.009 0.000 0.850 130 V CB 1.619 33.431 31.823 -0.018 0.000 0.987 130 V HN 0.594 nan 8.190 nan 0.000 0.436 131 Q N 2.823 122.630 119.800 0.011 0.000 2.327 131 Q HA 0.497 4.837 4.340 -0.000 0.000 0.254 131 Q C 0.462 176.462 176.000 0.000 0.000 0.952 131 Q CA -0.174 55.634 55.803 0.008 0.000 0.884 131 Q CB 1.321 30.066 28.738 0.012 0.000 1.224 131 Q HN 0.875 nan 8.270 nan 0.000 0.422 132 A N 0.889 123.708 122.820 -0.002 0.000 2.555 132 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 132 A C 1.235 178.815 177.584 -0.007 0.000 1.060 132 A CA 0.912 52.945 52.037 -0.008 0.000 0.759 132 A CB -0.406 18.589 19.000 -0.008 0.000 0.995 132 A HN 1.083 nan 8.150 nan 0.000 0.506 133 G N 0.896 109.690 108.800 -0.011 0.000 2.176 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 133 G C 0.068 174.965 174.900 -0.007 0.000 0.979 133 G CA 0.566 45.661 45.100 -0.008 0.000 0.641 133 G HN 0.894 nan 8.290 nan 0.000 0.530 134 E N 0.110 120.303 120.200 -0.011 0.000 2.280 134 E HA 0.477 4.827 4.350 -0.000 0.000 0.261 134 E C 0.211 176.795 176.600 -0.027 0.000 1.088 134 E CA -0.562 55.831 56.400 -0.012 0.000 0.915 134 E CB 0.470 30.164 29.700 -0.010 0.000 1.141 134 E HN 0.504 nan 8.360 nan 0.000 0.433 135 Q N 1.672 121.457 119.800 -0.025 0.000 2.360 135 Q HA 0.148 4.487 4.340 -0.000 0.000 0.254 135 Q C 0.230 176.176 176.000 -0.091 0.000 0.975 135 Q CA -0.242 55.535 55.803 -0.043 0.000 0.912 135 Q CB 1.323 30.054 28.738 -0.011 0.000 1.212 135 Q HN 0.390 nan 8.270 nan 0.000 0.452 136 L N 2.409 123.538 121.223 -0.157 0.000 2.068 136 L HA 0.224 4.564 4.340 -0.000 0.000 0.204 136 L C -0.391 176.184 176.870 -0.491 0.000 1.076 136 L CA 1.696 56.341 54.840 -0.325 0.000 0.753 136 L CB 0.325 42.173 42.059 -0.352 0.000 0.910 136 L HN 0.510 nan 8.230 nan 0.000 0.439 137 F N -1.292 118.529 119.950 -0.216 0.000 2.561 137 F HA 0.547 5.074 4.527 -0.000 0.000 0.321 137 F C -0.132 175.569 175.800 -0.164 0.000 1.065 137 F CA -0.757 57.111 58.000 -0.220 0.000 0.934 137 F CB 2.015 40.751 39.000 -0.440 0.000 1.215 137 F HN -0.419 nan 8.300 nan 0.000 0.471 138 T N 1.836 116.518 114.554 0.214 0.000 3.143 138 T HA 0.654 5.004 4.350 -0.000 0.000 0.312 138 T C -1.083 173.596 174.700 -0.034 0.000 0.986 138 T CA -0.633 61.495 62.100 0.047 0.000 1.024 138 T CB 1.304 70.133 68.868 -0.065 0.000 1.030 138 T HN 0.733 nan 8.240 nan 0.000 0.448 139 A N 3.033 125.813 122.820 -0.066 0.000 2.337 139 A HA 0.914 5.234 4.320 -0.000 0.000 0.331 139 A C -1.694 175.606 177.584 -0.473 0.000 1.137 139 A CA -0.708 51.232 52.037 -0.161 0.000 0.807 139 A CB 0.957 19.876 19.000 -0.134 0.000 1.250 139 A HN 0.773 nan 8.150 nan 0.000 0.468 140 Y N 0.094 120.322 120.300 -0.121 0.000 2.361 140 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 140 Y C 0.478 176.160 175.900 -0.364 0.000 0.965 140 Y CA -0.734 57.223 58.100 -0.238 0.000 1.091 140 Y CB 1.809 40.043 38.460 -0.377 0.000 1.182 140 Y HN 1.037 nan 8.280 nan 0.000 0.450 141 C N 0.274 119.634 119.300 0.099 0.000 3.335 141 C HA 0.632 5.091 4.460 -0.000 0.000 0.356 141 C C -1.261 173.961 174.990 0.387 0.000 1.570 141 C CA -1.147 58.042 59.018 0.285 0.000 1.271 141 C CB 1.588 29.409 27.740 0.135 0.000 1.873 141 C HN 0.781 nan 8.230 nan 0.000 0.439 142 N N 0.870 119.755 118.700 0.309 0.000 2.498 142 N HA 0.329 5.069 4.740 -0.000 0.000 0.287 142 N C 1.367 176.948 175.510 0.118 0.000 1.097 142 N CA -0.349 52.813 53.050 0.187 0.000 0.973 142 N CB 1.829 40.394 38.487 0.131 0.000 1.153 142 N HN 0.674 nan 8.380 nan 0.000 0.472 143 V N 1.692 121.657 119.914 0.086 0.000 2.409 143 V HA -0.361 3.759 4.120 -0.000 0.000 0.261 143 V C 2.204 178.320 176.094 0.036 0.000 1.099 143 V CA 2.324 64.656 62.300 0.053 0.000 1.100 143 V CB -0.915 30.933 31.823 0.041 0.000 0.677 143 V HN 0.780 nan 8.190 nan 0.000 0.460 144 E N 0.295 120.523 120.200 0.047 0.000 2.046 144 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 144 E C 1.530 178.157 176.600 0.045 0.000 0.982 144 E CA 1.461 57.884 56.400 0.039 0.000 0.800 144 E CB -0.454 29.278 29.700 0.053 0.000 0.756 144 E HN 0.581 nan 8.360 nan 0.000 0.449 145 D N 1.218 121.676 120.400 0.096 0.000 2.371 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 145 D C 1.860 178.185 176.300 0.042 0.000 0.986 145 D CA 0.863 54.959 54.000 0.159 0.000 0.899 145 D CB 0.050 40.952 40.800 0.169 0.000 0.902 145 D HN 0.320 nan 8.370 nan 0.000 0.530 146 A N 1.632 124.447 122.820 -0.008 0.000 1.915 146 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 146 A C 1.995 179.513 177.584 -0.110 0.000 1.198 146 A CA 1.420 53.425 52.037 -0.054 0.000 0.647 146 A CB -0.320 18.661 19.000 -0.032 0.000 0.825 146 A HN 0.044 nan 8.150 nan 0.000 0.456 147 E N -0.598 119.504 120.200 -0.164 0.000 2.409 147 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 147 E C 1.644 178.110 176.600 -0.223 0.000 1.024 147 E CA 0.791 57.068 56.400 -0.206 0.000 0.861 147 E CB -0.393 29.159 29.700 -0.248 0.000 0.788 147 E HN 0.777 nan 8.360 nan 0.000 0.521 148 H N -0.494 118.528 119.070 -0.080 0.000 2.384 148 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 148 H C 2.205 177.441 175.328 -0.154 0.000 1.057 148 H CA 0.774 56.775 56.048 -0.079 0.000 1.370 148 H CB -0.346 29.334 29.762 -0.137 0.000 1.417 148 H HN 0.019 nan 8.280 nan 0.000 0.527 149 V N 1.602 121.425 119.914 -0.152 0.000 2.515 149 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 149 V C 1.905 177.660 176.094 -0.565 0.000 1.058 149 V CA 1.649 63.681 62.300 -0.447 0.000 1.064 149 V CB -0.244 31.292 31.823 -0.480 0.000 0.675 149 V HN 0.270 nan 8.190 nan 0.000 0.461 150 K N -0.472 119.750 120.400 -0.296 0.000 2.211 150 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 150 K C 2.084 178.613 176.600 -0.119 0.000 1.050 150 K CA 1.402 57.587 56.287 -0.170 0.000 0.945 150 K CB -0.051 32.403 32.500 -0.078 0.000 0.732 150 K HN 0.372 nan 8.250 nan 0.000 0.451 151 E N 0.963 121.088 120.200 -0.124 0.000 2.112 151 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 151 E C 1.692 178.143 176.600 -0.249 0.000 0.979 151 E CA 0.982 57.291 56.400 -0.153 0.000 0.814 151 E CB -0.051 29.606 29.700 -0.072 0.000 0.762 151 E HN 0.250 nan 8.360 nan 0.000 0.460 152 A N -0.250 122.466 122.820 -0.174 0.000 1.969 152 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 152 A C 2.154 179.697 177.584 -0.068 0.000 1.169 152 A CA 0.974 52.913 52.037 -0.163 0.000 0.635 152 A CB -0.815 18.080 19.000 -0.176 0.000 0.810 152 A HN 0.377 nan 8.150 nan 0.000 0.445 153 F N -1.051 118.762 119.950 -0.228 0.000 2.234 153 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 153 F C 2.633 178.236 175.800 -0.328 0.000 1.089 153 F CA 0.737 58.611 58.000 -0.209 0.000 1.343 153 F CB -0.060 38.892 39.000 -0.080 0.000 1.040 153 F HN 0.185 nan 8.300 nan 0.000 0.498 154 R N 1.160 121.531 120.500 -0.215 0.000 2.152 154 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 154 R C 2.075 177.850 176.300 -0.875 0.000 1.117 154 R CA 1.009 56.669 56.100 -0.733 0.000 0.981 154 R CB -0.072 30.022 30.300 -0.343 0.000 0.870 154 R HN 0.277 nan 8.270 nan 0.000 0.451 155 R N -0.604 119.618 120.500 -0.463 0.000 2.100 155 R HA 0.050 4.390 4.340 -0.000 0.000 0.220 155 R C 2.244 178.380 176.300 -0.273 0.000 1.091 155 R CA 0.940 56.831 56.100 -0.349 0.000 0.986 155 R CB -0.141 29.993 30.300 -0.276 0.000 0.888 155 R HN 0.148 nan 8.270 nan 0.000 0.444 156 A N 1.603 124.287 122.820 -0.227 0.000 1.930 156 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 156 A C 1.877 179.454 177.584 -0.012 0.000 1.175 156 A CA 1.171 53.137 52.037 -0.118 0.000 0.627 156 A CB -0.637 18.263 19.000 -0.167 0.000 0.815 156 A HN 0.538 nan 8.150 nan 0.000 0.443 157 Y N -0.865 119.435 120.300 0.001 0.000 2.578 157 Y HA 0.186 4.736 4.550 -0.000 0.000 0.297 157 Y C 1.249 177.149 175.900 -0.000 0.000 1.176 157 Y CA 0.055 58.157 58.100 0.004 0.000 1.315 157 Y CB -0.969 37.489 38.460 -0.003 0.000 1.031 157 Y HN 0.218 nan 8.280 nan 0.000 0.524 158 N N 0.917 119.672 118.700 0.091 0.000 2.336 158 N HA 0.016 4.756 4.740 -0.000 0.000 0.189 158 N C 0.506 176.051 175.510 0.058 0.000 1.113 158 N CA 0.356 53.465 53.050 0.099 0.000 0.858 158 N CB 0.147 38.611 38.487 -0.038 0.000 0.970 158 N HN 0.518 nan 8.380 nan 0.000 0.471 159 K N 0.495 120.925 120.400 0.050 0.000 2.438 159 K HA 0.283 4.603 4.320 -0.000 0.000 0.205 159 K C 0.066 176.696 176.600 0.049 0.000 1.033 159 K CA 0.035 56.343 56.287 0.034 0.000 1.089 159 K CB 0.904 33.409 32.500 0.008 0.000 0.857 159 K HN 0.159 nan 8.250 nan 0.000 0.522 160 I N -3.920 116.694 120.570 0.073 0.000 2.785 160 I HA 0.335 4.505 4.170 -0.000 0.000 0.302 160 I C 0.971 177.120 176.117 0.054 0.000 1.069 160 I CA -0.953 60.383 61.300 0.060 0.000 1.045 160 I CB 1.940 39.979 38.000 0.065 0.000 1.236 160 I HN -0.260 nan 8.210 nan 0.000 0.429 161 T N 1.794 116.372 114.554 0.039 0.000 2.635 161 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 161 T C -1.208 173.503 174.700 0.018 0.000 1.040 161 T CA 1.609 63.727 62.100 0.030 0.000 1.156 161 T CB -1.418 67.467 68.868 0.028 0.000 0.863 161 T HN 0.646 nan 8.240 nan 0.000 0.430 162 P HA 0.310 nan 4.420 nan 0.000 0.274 162 P C -0.647 176.633 177.300 -0.034 0.000 1.246 162 P CA -0.097 62.996 63.100 -0.011 0.000 0.795 162 P CB 0.689 32.381 31.700 -0.014 0.000 1.006 163 S N -0.231 115.427 115.700 -0.069 0.000 2.601 163 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 163 S C 0.181 174.686 174.600 -0.158 0.000 1.305 163 S CA -0.337 57.776 58.200 -0.144 0.000 1.022 163 S CB 0.143 63.265 63.200 -0.130 0.000 0.940 163 S HN 0.513 nan 8.310 nan 0.000 0.525 164 C N 1.429 120.561 119.300 -0.279 0.000 3.028 164 C HA 0.743 5.203 4.460 -0.000 0.000 0.338 164 C C 0.003 174.878 174.990 -0.191 0.000 1.366 164 C CA -0.912 57.994 59.018 -0.186 0.000 1.610 164 C CB 1.591 29.279 27.740 -0.086 0.000 2.063 164 C HN 0.873 nan 8.230 nan 0.000 0.463 165 R N 0.853 121.306 120.500 -0.078 0.000 2.538 165 R HA 0.597 4.937 4.340 -0.000 0.000 0.292 165 R C -1.749 174.573 176.300 0.036 0.000 1.008 165 R CA -0.385 55.695 56.100 -0.033 0.000 0.896 165 R CB 0.853 31.137 30.300 -0.026 0.000 1.187 165 R HN 0.791 nan 8.270 nan 0.000 0.440 166 I N 4.935 125.561 120.570 0.093 0.000 2.281 166 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 166 I C 0.073 176.259 176.117 0.116 0.000 1.085 166 I CA -0.121 61.279 61.300 0.167 0.000 1.257 166 I CB 0.925 39.069 38.000 0.240 0.000 1.430 166 I HN 0.336 nan 8.210 nan 0.000 0.489 167 K N 6.449 126.910 120.400 0.102 0.000 2.265 167 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 167 K C -1.018 175.628 176.600 0.076 0.000 0.994 167 K CA -0.566 55.763 56.287 0.071 0.000 0.860 167 K CB 1.636 34.163 32.500 0.046 0.000 1.099 167 K HN 0.300 nan 8.250 nan 0.000 0.448 168 V N 5.215 125.164 119.914 0.058 0.000 2.488 168 V HA 0.054 4.174 4.120 -0.000 0.000 0.277 168 V C 0.695 176.817 176.094 0.045 0.000 1.046 168 V CA -0.070 62.259 62.300 0.048 0.000 0.986 168 V CB 1.184 33.029 31.823 0.037 0.000 0.989 168 V HN 0.894 nan 8.190 nan 0.000 0.475 169 E N 4.231 124.459 120.200 0.047 0.000 2.611 169 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 169 E C 0.481 177.118 176.600 0.061 0.000 0.800 169 E CA -0.166 56.266 56.400 0.053 0.000 1.264 169 E CB 0.110 29.845 29.700 0.058 0.000 1.735 169 E HN 0.453 nan 8.360 nan 0.000 0.526 170 R N 0.873 121.420 120.500 0.080 0.000 2.357 170 R HA 0.409 4.749 4.340 -0.000 0.000 0.330 170 R C -0.079 176.266 176.300 0.076 0.000 1.102 170 R CA 0.258 56.409 56.100 0.085 0.000 0.974 170 R CB -0.139 30.231 30.300 0.117 0.000 1.002 170 R HN 0.386 nan 8.270 nan 0.000 0.463 171 G N 2.691 111.526 108.800 0.058 0.000 2.110 171 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.218 171 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.218 171 G C -0.343 174.579 174.900 0.037 0.000 2.460 171 G CA -0.775 44.355 45.100 0.050 0.000 0.838 171 G HN 0.679 nan 8.290 nan 0.000 0.534 172 E N 0.524 120.744 120.200 0.033 0.000 2.989 172 E HA 0.302 4.652 4.350 -0.000 0.000 0.207 172 E C -0.099 176.514 176.600 0.022 0.000 0.989 172 E CA -0.506 55.909 56.400 0.025 0.000 1.186 172 E CB 0.657 30.371 29.700 0.024 0.000 1.141 172 E HN 0.387 nan 8.360 nan 0.000 0.454 173 E N 1.680 121.894 120.200 0.023 0.000 2.674 173 E HA 0.289 4.639 4.350 -0.000 0.000 0.240 173 E C -0.577 176.031 176.600 0.013 0.000 1.213 173 E CA -0.146 56.265 56.400 0.019 0.000 1.357 173 E CB 0.441 30.156 29.700 0.024 0.000 1.467 173 E HN 0.338 nan 8.360 nan 0.000 0.448 174 L N 0.000 121.229 121.223 0.011 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502