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 3oux_1_A DATA FIRST_RESID 151 DATA SEQUENCE RAIPELTKLL NDEDQVVVNK AAVMVHQLSK KEASRHAIMR SPQMVSAIVR DATA SEQUENCE TMQNTNDVET ARCTAGTLHN LSHHREGLLA IFKSGGIPAL VKMLGSPVDS DATA SEQUENCE VLFYAITTLH NLLLHQEGAK MAVRLAGGLQ KMVALLNKTN VKFLAITTDC DATA SEQUENCE LQILAYGNQE SKLIILASGG PQALVNIMRT YTYEKLLWTT SRVLKVLSVC DATA SEQUENCE SSNKPAIVEA GGMQALGLHL TDPSQRLVQN CLWTLRNLSD AATKQEGMEG DATA SEQUENCE LLGTLVQLLG SDDINVVTCA AGILSNLTCN NYKNKMMVCQ VGGIEALVRT DATA SEQUENCE VLRAGDREDI TEPAICALRH LTSRHQEAEM AQNAVRLHYG LPVVVKLLHP DATA SEQUENCE PSHWPLIKAT VGLIRNLALC PANHAPLREQ GAIPRLVQLL VRAHQDTQRX DATA SEQUENCE XXXXXXXXXX XEGVRMEEIV EGCTGALHIL ARDVHNRIVI RGLNTIPLFV DATA SEQUENCE QLLYSPIENI QRVAAGVLCE LAQDKEAAEA IEAEGATAPL TELLHSRNEG DATA SEQUENCE VATYAAAVLF RMSED 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 151 R HA 0.000 nan 4.340 nan 0.000 0.208 151 R C 0.000 176.304 176.300 0.006 0.000 0.893 151 R CA 0.000 56.104 56.100 0.007 0.000 0.921 151 R CB 0.000 30.304 30.300 0.007 0.000 0.687 152 A N -0.235 122.588 122.820 0.005 0.000 2.275 152 A HA 0.513 4.834 4.320 0.002 0.000 0.212 152 A C 2.191 179.779 177.584 0.006 0.000 1.201 152 A CA 1.713 53.753 52.037 0.005 0.000 0.843 152 A CB -0.842 18.160 19.000 0.003 0.000 0.873 152 A HN 2.021 nan 8.150 nan 0.000 0.492 153 I N -0.670 119.904 120.570 0.007 0.000 2.584 153 I HA 0.068 4.239 4.170 0.002 0.000 0.255 153 I C 0.299 176.422 176.117 0.010 0.000 1.145 153 I CA 1.444 62.749 61.300 0.009 0.000 1.462 153 I CB -1.990 36.016 38.000 0.010 0.000 1.102 153 I HN 0.240 nan 8.210 nan 0.000 0.433 154 P HA -0.052 nan 4.420 nan 0.000 0.218 154 P C 1.783 179.088 177.300 0.008 0.000 1.148 154 P CA 2.186 65.293 63.100 0.011 0.000 0.822 154 P CB -0.083 31.624 31.700 0.011 0.000 0.784 155 E N -0.371 119.834 120.200 0.007 0.000 2.208 155 E HA -0.057 4.294 4.350 0.002 0.000 0.193 155 E C 2.190 178.793 176.600 0.006 0.000 0.988 155 E CA 1.625 58.028 56.400 0.006 0.000 0.828 155 E CB -1.826 27.877 29.700 0.005 0.000 0.763 155 E HN 0.245 nan 8.360 nan 0.000 0.478 156 L N 0.180 121.407 121.223 0.006 0.000 2.131 156 L HA 0.363 4.704 4.340 0.002 0.000 0.206 156 L C 3.117 179.991 176.870 0.007 0.000 1.087 156 L CA 2.579 57.423 54.840 0.006 0.000 0.767 156 L CB -1.953 40.109 42.059 0.006 0.000 0.917 156 L HN 0.597 nan 8.230 nan 0.000 0.441 157 T N -0.548 114.011 114.554 0.008 0.000 2.803 157 T HA -0.111 4.240 4.350 0.002 0.000 0.269 157 T C 2.315 177.019 174.700 0.007 0.000 1.052 157 T CA 3.727 65.832 62.100 0.008 0.000 1.136 157 T CB -0.715 68.159 68.868 0.010 0.000 0.864 157 T HN 0.827 nan 8.240 nan 0.000 0.467 158 K N 0.671 121.074 120.400 0.006 0.000 1.977 158 K HA 0.203 4.524 4.320 0.002 0.000 0.218 158 K C 2.799 179.402 176.600 0.004 0.000 1.051 158 K CA 2.688 58.978 56.287 0.005 0.000 0.953 158 K CB -1.796 30.707 32.500 0.005 0.000 0.727 158 K HN 1.085 nan 8.250 nan 0.000 0.445 159 L N 0.888 122.114 121.223 0.004 0.000 2.187 159 L HA 0.273 4.614 4.340 0.002 0.000 0.213 159 L C 3.365 180.237 176.870 0.004 0.000 1.100 159 L CA 2.971 57.813 54.840 0.004 0.000 0.765 159 L CB -2.072 39.989 42.059 0.004 0.000 0.904 159 L HN 0.888 nan 8.230 nan 0.000 0.437 160 L N -1.170 120.056 121.223 0.005 0.000 2.191 160 L HA -0.180 4.161 4.340 0.002 0.000 0.212 160 L C 2.448 179.321 176.870 0.005 0.000 1.103 160 L CA 2.594 57.438 54.840 0.006 0.000 0.769 160 L CB -1.881 40.182 42.059 0.008 0.000 0.908 160 L HN 0.706 nan 8.230 nan 0.000 0.438 161 N N 0.445 119.147 118.700 0.004 0.000 2.331 161 N HA 0.085 4.826 4.740 0.002 0.000 0.180 161 N C 1.283 176.794 175.510 0.001 0.000 1.019 161 N CA 1.167 54.219 53.050 0.003 0.000 0.881 161 N CB -0.651 37.838 38.487 0.002 0.000 0.972 161 N HN 0.817 nan 8.380 nan 0.000 0.435 162 D N 0.382 120.783 120.400 0.002 0.000 1.976 162 D HA 0.377 5.018 4.640 0.002 0.000 0.285 162 D C 0.576 176.876 176.300 0.000 0.000 1.092 162 D CA 0.877 54.877 54.000 0.001 0.000 0.993 162 D CB -1.137 39.664 40.800 0.001 0.000 1.167 162 D HN 0.388 nan 8.370 nan 0.000 0.454 163 E N -2.341 117.859 120.200 0.000 0.000 2.414 163 E HA 0.267 4.617 4.350 0.002 0.000 0.173 163 E C -0.172 176.426 176.600 -0.002 0.000 1.551 163 E CA 1.600 57.999 56.400 -0.001 0.000 0.661 163 E CB -2.660 27.041 29.700 0.000 0.000 1.108 163 E HN 1.675 nan 8.360 nan 0.000 0.365 164 D N -0.411 119.988 120.400 -0.002 0.000 2.514 164 D HA 0.798 5.439 4.640 0.002 0.000 0.267 164 D C 0.585 176.883 176.300 -0.003 0.000 1.165 164 D CA 1.593 55.591 54.000 -0.003 0.000 0.958 164 D CB 0.160 40.959 40.800 -0.003 0.000 0.992 164 D HN 1.902 nan 8.370 nan 0.000 0.506 165 Q N -1.662 118.136 119.800 -0.004 0.000 2.397 165 Q HA 0.741 5.082 4.340 0.002 0.000 0.371 165 Q C 1.608 177.605 176.000 -0.005 0.000 0.586 165 Q CA 0.448 56.248 55.803 -0.004 0.000 1.044 165 Q CB -0.089 28.647 28.738 -0.003 0.000 1.024 165 Q HN 1.477 nan 8.270 nan 0.000 0.463 166 V N 0.745 120.656 119.914 -0.005 0.000 3.041 166 V HA 0.151 4.272 4.120 0.002 0.000 0.260 166 V C 2.376 178.467 176.094 -0.005 0.000 1.105 166 V CA 2.514 64.811 62.300 -0.006 0.000 1.125 166 V CB -0.701 31.119 31.823 -0.005 0.000 0.730 166 V HN 0.891 nan 8.190 nan 0.000 0.479 167 V N 0.383 120.295 119.914 -0.004 0.000 2.282 167 V HA -0.328 3.793 4.120 0.002 0.000 0.249 167 V C 2.837 178.929 176.094 -0.003 0.000 1.057 167 V CA 2.419 64.717 62.300 -0.003 0.000 1.032 167 V CB -1.076 30.745 31.823 -0.002 0.000 0.645 167 V HN 0.676 nan 8.190 nan 0.000 0.447 168 V N 0.705 120.616 119.914 -0.004 0.000 2.222 168 V HA -0.441 3.680 4.120 0.002 0.000 0.252 168 V C 2.168 178.258 176.094 -0.007 0.000 1.060 168 V CA 3.313 65.610 62.300 -0.005 0.000 1.027 168 V CB -1.107 30.712 31.823 -0.007 0.000 0.644 168 V HN 0.598 nan 8.190 nan 0.000 0.448 169 N N 0.605 119.299 118.700 -0.010 0.000 2.144 169 N HA -0.253 4.488 4.740 0.002 0.000 0.195 169 N C 1.749 177.252 175.510 -0.012 0.000 1.006 169 N CA 2.076 55.117 53.050 -0.014 0.000 0.880 169 N CB -0.214 38.264 38.487 -0.014 0.000 1.018 169 N HN 0.773 nan 8.380 nan 0.000 0.443 170 K N 0.962 121.358 120.400 -0.006 0.000 2.098 170 K HA 0.146 4.467 4.320 0.002 0.000 0.203 170 K C 2.144 178.746 176.600 0.004 0.000 1.051 170 K CA 0.775 57.061 56.287 -0.001 0.000 0.957 170 K CB -0.718 31.783 32.500 0.000 0.000 0.738 170 K HN 0.076 nan 8.250 nan 0.000 0.447 171 A N 2.214 125.036 122.820 0.004 0.000 1.948 171 A HA -0.102 4.219 4.320 0.002 0.000 0.220 171 A C 2.506 180.098 177.584 0.014 0.000 1.177 171 A CA 2.227 54.269 52.037 0.008 0.000 0.636 171 A CB -0.736 18.267 19.000 0.005 0.000 0.815 171 A HN 0.364 nan 8.150 nan 0.000 0.449 172 A N -0.560 122.264 122.820 0.007 0.000 1.877 172 A HA -0.034 4.287 4.320 0.002 0.000 0.216 172 A C 2.209 179.812 177.584 0.032 0.000 1.186 172 A CA 1.836 53.878 52.037 0.009 0.000 0.620 172 A CB -1.003 17.987 19.000 -0.016 0.000 0.822 172 A HN 0.453 nan 8.150 nan 0.000 0.443 173 V N 0.023 119.948 119.914 0.018 0.000 2.392 173 V HA -0.338 3.783 4.120 0.002 0.000 0.249 173 V C 2.613 178.757 176.094 0.084 0.000 1.059 173 V CA 2.329 64.654 62.300 0.042 0.000 1.051 173 V CB -0.824 31.009 31.823 0.017 0.000 0.658 173 V HN 0.590 nan 8.190 nan 0.000 0.455 174 M N -0.447 119.184 119.600 0.052 0.000 2.123 174 M HA -0.042 4.439 4.480 0.002 0.000 0.263 174 M C 2.346 178.673 176.300 0.044 0.000 1.069 174 M CA 2.224 57.549 55.300 0.043 0.000 1.133 174 M CB -0.734 31.881 32.600 0.025 0.000 1.356 174 M HN 0.318 nan 8.290 nan 0.000 0.415 175 V N -0.335 119.606 119.914 0.046 0.000 2.295 175 V HA -0.315 3.806 4.120 0.002 0.000 0.246 175 V C 2.264 178.386 176.094 0.046 0.000 1.049 175 V CA 2.943 65.266 62.300 0.038 0.000 1.024 175 V CB -1.387 30.456 31.823 0.033 0.000 0.648 175 V HN 0.529 nan 8.190 nan 0.000 0.447 176 H N -0.350 118.708 119.070 -0.020 0.000 2.353 176 H HA -0.217 4.340 4.556 0.002 0.000 0.298 176 H C 2.261 177.583 175.328 -0.010 0.000 1.103 176 H CA 2.441 58.471 56.048 -0.029 0.000 1.293 176 H CB 0.138 29.872 29.762 -0.047 0.000 1.372 176 H HN 0.619 nan 8.280 nan 0.000 0.501 177 Q N -0.406 119.374 119.800 -0.033 0.000 2.119 177 Q HA -0.083 4.258 4.340 0.002 0.000 0.201 177 Q C 2.791 178.743 176.000 -0.081 0.000 0.972 177 Q CA 1.438 57.198 55.803 -0.072 0.000 0.847 177 Q CB -0.559 28.199 28.738 0.034 0.000 0.903 177 Q HN 0.628 nan 8.270 nan 0.000 0.433 178 L N 0.200 121.398 121.223 -0.042 0.000 2.362 178 L HA 0.098 4.439 4.340 0.002 0.000 0.219 178 L C 2.465 179.312 176.870 -0.038 0.000 1.134 178 L CA 2.135 56.959 54.840 -0.028 0.000 0.807 178 L CB -1.941 40.114 42.059 -0.006 0.000 0.927 178 L HN 0.412 nan 8.230 nan 0.000 0.447 179 S N -0.827 114.828 115.700 -0.076 0.000 2.522 179 S HA -0.090 4.381 4.470 0.002 0.000 0.227 179 S C 2.185 176.749 174.600 -0.059 0.000 0.986 179 S CA 0.897 59.059 58.200 -0.063 0.000 0.929 179 S CB -0.385 62.765 63.200 -0.083 0.000 0.769 179 S HN 0.777 nan 8.310 nan 0.000 0.529 180 K N 1.125 121.472 120.400 -0.087 0.000 2.217 180 K HA 0.048 4.369 4.320 0.002 0.000 0.202 180 K C 1.375 177.968 176.600 -0.011 0.000 1.051 180 K CA 0.920 57.175 56.287 -0.054 0.000 0.952 180 K CB -0.398 32.061 32.500 -0.067 0.000 0.736 180 K HN 0.482 nan 8.250 nan 0.000 0.453 181 K N 1.388 121.783 120.400 -0.008 0.000 2.230 181 K HA 0.131 4.452 4.320 0.002 0.000 0.253 181 K C 1.265 177.878 176.600 0.022 0.000 1.008 181 K CA 0.747 57.036 56.287 0.004 0.000 0.910 181 K CB -0.421 32.079 32.500 -0.001 0.000 0.994 181 K HN 0.277 nan 8.250 nan 0.000 0.495 182 E N -0.239 119.968 120.200 0.011 0.000 2.122 182 E HA 0.266 4.617 4.350 0.002 0.000 0.190 182 E C 2.163 178.762 176.600 -0.001 0.000 0.977 182 E CA 1.584 57.994 56.400 0.017 0.000 0.820 182 E CB -0.273 29.419 29.700 -0.013 0.000 0.770 182 E HN 1.028 nan 8.360 nan 0.000 0.462 183 A N -0.174 122.609 122.820 -0.062 0.000 2.063 183 A HA 0.264 4.585 4.320 0.002 0.000 0.211 183 A C 2.364 179.956 177.584 0.015 0.000 1.177 183 A CA 1.318 53.275 52.037 -0.133 0.000 0.759 183 A CB -0.089 18.815 19.000 -0.159 0.000 0.857 183 A HN 0.384 nan 8.150 nan 0.000 0.468 184 S N -0.476 115.237 115.700 0.022 0.000 2.603 184 S HA -0.014 4.457 4.470 0.002 0.000 0.229 184 S C 2.011 176.646 174.600 0.058 0.000 0.972 184 S CA 1.235 59.455 58.200 0.033 0.000 0.935 184 S CB -0.442 62.764 63.200 0.011 0.000 0.769 184 S HN 0.716 nan 8.310 nan 0.000 0.536 185 R N -0.205 120.359 120.500 0.106 0.000 2.254 185 R HA 0.237 4.578 4.340 0.002 0.000 0.195 185 R C 1.764 178.140 176.300 0.127 0.000 0.957 185 R CA 1.027 57.191 56.100 0.107 0.000 1.024 185 R CB -1.193 29.176 30.300 0.115 0.000 0.952 185 R HN 0.734 nan 8.270 nan 0.000 0.484 186 H N -0.622 118.446 119.070 -0.005 0.000 2.384 186 H HA 0.202 4.759 4.556 0.002 0.000 0.300 186 H C 2.567 177.894 175.328 -0.002 0.000 1.057 186 H CA 0.878 56.924 56.048 -0.003 0.000 1.370 186 H CB 0.261 30.020 29.762 -0.004 0.000 1.417 186 H HN 0.536 nan 8.280 nan 0.000 0.527 187 A N 1.159 124.057 122.820 0.130 0.000 2.076 187 A HA -0.124 4.197 4.320 0.002 0.000 0.220 187 A C 2.233 179.842 177.584 0.040 0.000 1.160 187 A CA 0.993 53.070 52.037 0.067 0.000 0.653 187 A CB -0.581 18.447 19.000 0.046 0.000 0.801 187 A HN 0.448 nan 8.150 nan 0.000 0.455 188 I N -1.808 118.783 120.570 0.035 0.000 3.603 188 I HA -0.009 4.162 4.170 0.002 0.000 0.297 188 I C 2.067 178.188 176.117 0.006 0.000 1.269 188 I CA 0.385 61.695 61.300 0.018 0.000 1.361 188 I CB -0.039 37.971 38.000 0.015 0.000 1.063 188 I HN 0.304 nan 8.210 nan 0.000 0.448 189 M N 0.264 119.862 119.600 -0.004 0.000 2.117 189 M HA -0.153 4.328 4.480 0.002 0.000 0.262 189 M C 1.397 177.690 176.300 -0.012 0.000 1.065 189 M CA 1.715 56.999 55.300 -0.027 0.000 1.114 189 M CB -0.177 32.375 32.600 -0.079 0.000 1.361 189 M HN 0.068 nan 8.290 nan 0.000 0.408 190 R N 0.259 120.759 120.500 -0.001 0.000 2.449 190 R HA 0.204 4.545 4.340 0.002 0.000 0.262 190 R C 0.266 176.571 176.300 0.007 0.000 1.006 190 R CA 0.169 56.271 56.100 0.004 0.000 1.104 190 R CB -0.389 29.917 30.300 0.010 0.000 1.206 190 R HN 0.188 nan 8.270 nan 0.000 0.538 191 S N 1.079 116.783 115.700 0.007 0.000 2.252 191 S HA 0.353 4.824 4.470 0.002 0.000 0.180 191 S C -1.844 172.759 174.600 0.005 0.000 1.534 191 S CA -1.607 56.597 58.200 0.007 0.000 1.141 191 S CB 0.590 63.794 63.200 0.008 0.000 1.122 191 S HN -0.153 nan 8.310 nan 0.000 0.475 192 P HA -0.140 nan 4.420 nan 0.000 0.219 192 P C 1.206 178.507 177.300 0.003 0.000 1.146 192 P CA 0.865 63.968 63.100 0.005 0.000 0.808 192 P CB 0.348 32.052 31.700 0.007 0.000 0.779 193 Q N -1.494 118.308 119.800 0.003 0.000 2.096 193 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 193 Q C 2.164 178.165 176.000 0.002 0.000 0.982 193 Q CA 1.662 57.466 55.803 0.002 0.000 0.850 193 Q CB -0.892 27.848 28.738 0.002 0.000 0.901 193 Q HN 0.232 nan 8.270 nan 0.000 0.422 194 M N -0.278 119.324 119.600 0.003 0.000 2.160 194 M HA -0.001 4.480 4.480 0.002 0.000 0.264 194 M C 2.106 178.408 176.300 0.004 0.000 1.073 194 M CA 1.463 56.765 55.300 0.004 0.000 1.142 194 M CB -0.664 31.939 32.600 0.006 0.000 1.358 194 M HN 0.134 nan 8.290 nan 0.000 0.422 195 V N -0.321 119.595 119.914 0.004 0.000 2.278 195 V HA -0.272 3.849 4.120 0.002 0.000 0.251 195 V C 2.340 178.435 176.094 0.001 0.000 1.062 195 V CA 3.328 65.630 62.300 0.004 0.000 1.038 195 V CB -2.088 29.739 31.823 0.005 0.000 0.646 195 V HN 0.720 nan 8.190 nan 0.000 0.447 196 S N -0.269 115.430 115.700 -0.002 0.000 2.428 196 S HA 0.270 4.741 4.470 0.002 0.000 0.230 196 S C 2.240 176.836 174.600 -0.007 0.000 1.014 196 S CA 1.827 60.022 58.200 -0.008 0.000 0.957 196 S CB -0.377 62.817 63.200 -0.010 0.000 0.784 196 S HN 1.245 nan 8.310 nan 0.000 0.499 197 A N 1.295 124.113 122.820 -0.003 0.000 1.874 197 A HA 0.175 4.496 4.320 0.002 0.000 0.214 197 A C 2.065 179.648 177.584 -0.002 0.000 1.189 197 A CA 1.036 53.072 52.037 -0.003 0.000 0.615 197 A CB -0.507 18.493 19.000 -0.001 0.000 0.830 197 A HN 0.509 nan 8.150 nan 0.000 0.443 198 I N -0.088 120.482 120.570 0.000 0.000 2.315 198 I HA -0.252 3.919 4.170 0.002 0.000 0.251 198 I C 2.167 178.283 176.117 -0.001 0.000 1.125 198 I CA 1.227 62.528 61.300 0.002 0.000 1.392 198 I CB -0.263 37.740 38.000 0.006 0.000 1.065 198 I HN 0.162 nan 8.210 nan 0.000 0.424 199 V N 0.593 120.505 119.914 -0.003 0.000 2.446 199 V HA -0.174 3.947 4.120 0.002 0.000 0.244 199 V C 3.086 179.176 176.094 -0.007 0.000 1.039 199 V CA 2.034 64.332 62.300 -0.004 0.000 1.045 199 V CB -0.996 30.822 31.823 -0.009 0.000 0.681 199 V HN 0.457 nan 8.190 nan 0.000 0.459 200 R N 0.210 120.705 120.500 -0.009 0.000 2.073 200 R HA -0.217 4.124 4.340 0.002 0.000 0.234 200 R C 2.284 178.579 176.300 -0.008 0.000 1.134 200 R CA 2.402 58.496 56.100 -0.009 0.000 0.952 200 R CB -1.935 28.359 30.300 -0.009 0.000 0.850 200 R HN 0.549 nan 8.270 nan 0.000 0.433 201 T N 0.685 115.234 114.554 -0.008 0.000 2.635 201 T HA -0.221 4.130 4.350 0.002 0.000 0.267 201 T C 2.035 176.728 174.700 -0.011 0.000 1.040 201 T CA 1.884 63.978 62.100 -0.009 0.000 1.156 201 T CB -0.328 68.534 68.868 -0.009 0.000 0.863 201 T HN 0.490 nan 8.240 nan 0.000 0.430 202 M N 0.997 120.590 119.600 -0.011 0.000 2.086 202 M HA -0.184 4.297 4.480 0.002 0.000 0.261 202 M C 2.846 179.142 176.300 -0.007 0.000 1.067 202 M CA 2.219 57.512 55.300 -0.012 0.000 1.116 202 M CB -0.680 31.915 32.600 -0.009 0.000 1.348 202 M HN 0.416 nan 8.290 nan 0.000 0.407 203 Q N 0.757 120.554 119.800 -0.005 0.000 2.045 203 Q HA -0.270 4.071 4.340 0.002 0.000 0.206 203 Q C 1.451 177.448 176.000 -0.005 0.000 0.991 203 Q CA 2.569 58.370 55.803 -0.003 0.000 0.851 203 Q CB -1.644 27.091 28.738 -0.005 0.000 0.911 203 Q HN 0.847 nan 8.270 nan 0.000 0.418 204 N N -0.732 117.964 118.700 -0.007 0.000 2.220 204 N HA -0.011 4.730 4.740 0.002 0.000 0.182 204 N C 0.822 176.327 175.510 -0.009 0.000 1.023 204 N CA 0.595 53.640 53.050 -0.008 0.000 0.856 204 N CB 0.082 38.565 38.487 -0.008 0.000 0.997 204 N HN 0.479 nan 8.380 nan 0.000 0.429 205 T N 1.423 115.970 114.554 -0.011 0.000 2.819 205 T HA -0.063 4.288 4.350 0.002 0.000 0.282 205 T C 0.307 174.998 174.700 -0.015 0.000 1.013 205 T CA 0.419 62.510 62.100 -0.014 0.000 1.159 205 T CB 0.044 68.901 68.868 -0.019 0.000 1.007 205 T HN 0.151 nan 8.240 nan 0.000 0.514 206 N N 3.233 121.924 118.700 -0.015 0.000 2.338 206 N HA 0.200 4.941 4.740 0.002 0.000 0.251 206 N C -0.316 175.182 175.510 -0.019 0.000 1.199 206 N CA 0.132 53.172 53.050 -0.016 0.000 0.879 206 N CB 0.608 39.087 38.487 -0.013 0.000 1.159 206 N HN 0.850 nan 8.380 nan 0.000 0.514 207 D N -0.494 119.893 120.400 -0.022 0.000 2.256 207 D HA 0.565 5.206 4.640 0.002 0.000 0.240 207 D C 1.558 177.838 176.300 -0.033 0.000 1.062 207 D CA -0.172 53.812 54.000 -0.026 0.000 0.832 207 D CB 1.054 41.839 40.800 -0.025 0.000 1.135 207 D HN -0.032 nan 8.370 nan 0.000 0.484 208 V N 0.961 120.853 119.914 -0.036 0.000 2.255 208 V HA -0.126 3.995 4.120 0.002 0.000 0.247 208 V C 2.368 178.430 176.094 -0.054 0.000 1.051 208 V CA 2.963 65.237 62.300 -0.043 0.000 1.018 208 V CB -0.554 31.242 31.823 -0.045 0.000 0.641 208 V HN 0.720 nan 8.190 nan 0.000 0.445 209 E N 0.093 120.260 120.200 -0.056 0.000 2.150 209 E HA -0.148 4.203 4.350 0.002 0.000 0.193 209 E C 2.079 178.623 176.600 -0.092 0.000 0.985 209 E CA 1.840 58.196 56.400 -0.074 0.000 0.814 209 E CB -0.607 29.054 29.700 -0.065 0.000 0.752 209 E HN 0.649 nan 8.360 nan 0.000 0.466 210 T N 0.272 114.785 114.554 -0.068 0.000 2.699 210 T HA -0.211 4.140 4.350 0.002 0.000 0.268 210 T C 1.812 176.467 174.700 -0.075 0.000 1.036 210 T CA 1.728 63.789 62.100 -0.065 0.000 1.147 210 T CB -0.597 68.246 68.868 -0.042 0.000 0.862 210 T HN 0.396 nan 8.240 nan 0.000 0.446 211 A N 1.592 124.373 122.820 -0.065 0.000 1.877 211 A HA -0.026 4.295 4.320 0.002 0.000 0.216 211 A C 2.649 180.179 177.584 -0.090 0.000 1.186 211 A CA 2.301 54.303 52.037 -0.058 0.000 0.620 211 A CB -1.167 17.810 19.000 -0.038 0.000 0.822 211 A HN 0.527 nan 8.150 nan 0.000 0.443 212 R N -0.978 119.458 120.500 -0.106 0.000 2.193 212 R HA -0.110 4.231 4.340 0.002 0.000 0.229 212 R C 2.049 178.149 176.300 -0.334 0.000 1.110 212 R CA 1.865 57.882 56.100 -0.139 0.000 0.988 212 R CB -2.115 28.137 30.300 -0.079 0.000 0.871 212 R HN 0.708 nan 8.270 nan 0.000 0.458 213 C N -1.583 117.515 119.300 -0.337 0.000 2.507 213 C HA 0.216 4.677 4.460 0.002 0.000 0.280 213 C C 3.379 178.290 174.990 -0.132 0.000 1.345 213 C CA 1.124 59.854 59.018 -0.479 0.000 1.736 213 C CB -0.145 27.400 27.740 -0.324 0.000 2.060 213 C HN 0.740 nan 8.230 nan 0.000 0.498 214 T N 0.844 115.340 114.554 -0.097 0.000 2.701 214 T HA 0.077 4.428 4.350 0.002 0.000 0.263 214 T C 2.077 176.739 174.700 -0.063 0.000 1.040 214 T CA 2.261 64.336 62.100 -0.042 0.000 1.147 214 T CB -0.498 68.351 68.868 -0.032 0.000 0.865 214 T HN 0.414 nan 8.240 nan 0.000 0.426 215 A N 1.493 124.248 122.820 -0.109 0.000 1.859 215 A HA 0.141 4.462 4.320 0.002 0.000 0.218 215 A C 2.888 180.284 177.584 -0.313 0.000 1.209 215 A CA 2.492 54.455 52.037 -0.123 0.000 0.639 215 A CB -1.509 17.450 19.000 -0.069 0.000 0.835 215 A HN 0.744 nan 8.150 nan 0.000 0.450 216 G N -1.301 107.034 108.800 -0.775 0.000 2.505 216 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 216 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 216 G C 1.580 176.358 174.900 -0.204 0.000 1.145 216 G CA 1.963 46.410 45.100 -1.089 0.000 0.761 216 G HN 0.476 nan 8.290 nan 0.000 0.571 217 T N 1.617 116.163 114.554 -0.013 0.000 2.597 217 T HA -0.174 4.177 4.350 0.002 0.000 0.267 217 T C 2.413 177.131 174.700 0.031 0.000 1.053 217 T CA 1.526 63.635 62.100 0.015 0.000 1.165 217 T CB -0.389 68.498 68.868 0.032 0.000 0.863 217 T HN 0.237 nan 8.240 nan 0.000 0.427 218 L N -0.014 121.231 121.223 0.037 0.000 2.131 218 L HA -0.123 4.218 4.340 0.002 0.000 0.210 218 L C 2.516 179.454 176.870 0.112 0.000 1.092 218 L CA 1.670 56.549 54.840 0.064 0.000 0.759 218 L CB -0.726 41.373 42.059 0.066 0.000 0.903 218 L HN 0.391 nan 8.230 nan 0.000 0.435 219 H N 0.528 119.649 119.070 0.084 0.000 2.353 219 H HA -0.156 4.401 4.556 0.002 0.000 0.300 219 H C 2.325 177.727 175.328 0.124 0.000 1.090 219 H CA 2.063 58.212 56.048 0.168 0.000 1.327 219 H CB -0.080 29.901 29.762 0.366 0.000 1.383 219 H HN 0.366 nan 8.280 nan 0.000 0.508 220 N N 0.413 119.248 118.700 0.224 0.000 2.061 220 N HA -0.183 4.558 4.740 0.002 0.000 0.193 220 N C 2.294 177.820 175.510 0.026 0.000 1.030 220 N CA 2.613 55.737 53.050 0.124 0.000 0.856 220 N CB -1.358 37.178 38.487 0.082 0.000 1.023 220 N HN 0.436 nan 8.380 nan 0.000 0.424 221 L N 0.775 122.008 121.223 0.016 0.000 2.376 221 L HA 0.236 4.577 4.340 0.002 0.000 0.219 221 L C 2.562 179.409 176.870 -0.037 0.000 1.133 221 L CA 2.231 57.062 54.840 -0.015 0.000 0.816 221 L CB -1.652 40.402 42.059 -0.007 0.000 0.933 221 L HN 0.813 nan 8.230 nan 0.000 0.449 222 S N -2.073 113.595 115.700 -0.054 0.000 2.701 222 S HA 0.103 4.574 4.470 0.002 0.000 0.220 222 S C 1.595 176.135 174.600 -0.100 0.000 0.954 222 S CA 1.092 59.251 58.200 -0.068 0.000 0.936 222 S CB -1.385 61.770 63.200 -0.073 0.000 0.777 222 S HN 1.020 nan 8.310 nan 0.000 0.518 223 H N -0.859 118.152 119.070 -0.098 0.000 2.451 223 H HA 0.338 4.895 4.556 0.002 0.000 0.294 223 H C 1.233 176.502 175.328 -0.098 0.000 1.028 223 H CA 0.786 56.777 56.048 -0.095 0.000 1.349 223 H CB -1.044 28.681 29.762 -0.060 0.000 1.444 223 H HN 0.976 nan 8.280 nan 0.000 0.538 224 H N -1.060 117.959 119.070 -0.086 0.000 2.482 224 H HA 0.719 5.276 4.556 0.002 0.000 0.344 224 H C 1.780 177.048 175.328 -0.100 0.000 1.151 224 H CA 0.436 56.429 56.048 -0.092 0.000 1.300 224 H CB 0.232 29.931 29.762 -0.104 0.000 1.494 224 H HN 0.862 nan 8.280 nan 0.000 0.542 225 R N 0.215 120.657 120.500 -0.096 0.000 2.237 225 R HA 0.097 4.438 4.340 0.002 0.000 0.219 225 R C 2.030 178.291 176.300 -0.065 0.000 1.080 225 R CA 2.103 58.152 56.100 -0.085 0.000 0.995 225 R CB -1.386 28.870 30.300 -0.074 0.000 0.875 225 R HN 1.007 nan 8.270 nan 0.000 0.462 226 E N -0.298 119.858 120.200 -0.074 0.000 2.400 226 E HA 0.227 4.578 4.350 0.002 0.000 0.195 226 E C 2.390 178.950 176.600 -0.066 0.000 1.012 226 E CA 0.585 56.945 56.400 -0.067 0.000 0.875 226 E CB -0.570 29.081 29.700 -0.081 0.000 0.859 226 E HN 0.627 nan 8.360 nan 0.000 0.498 227 G N 1.169 109.921 108.800 -0.080 0.000 2.414 227 G HA2 -0.024 3.937 3.960 0.002 0.000 0.215 227 G HA3 -0.024 3.937 3.960 0.002 0.000 0.215 227 G C 1.747 176.634 174.900 -0.022 0.000 1.188 227 G CA 1.314 46.375 45.100 -0.066 0.000 0.783 227 G HN 0.486 nan 8.290 nan 0.000 0.537 228 L N 0.263 121.478 121.223 -0.015 0.000 2.093 228 L HA 0.132 4.473 4.340 0.002 0.000 0.208 228 L C 2.484 179.390 176.870 0.060 0.000 1.085 228 L CA 0.755 55.611 54.840 0.026 0.000 0.755 228 L CB -1.453 40.621 42.059 0.024 0.000 0.904 228 L HN 0.136 nan 8.230 nan 0.000 0.435 229 L N 0.882 122.120 121.223 0.026 0.000 2.021 229 L HA -0.218 4.123 4.340 0.002 0.000 0.215 229 L C 2.485 179.421 176.870 0.111 0.000 1.074 229 L CA 2.197 57.061 54.840 0.039 0.000 0.760 229 L CB -1.085 40.973 42.059 -0.002 0.000 0.889 229 L HN 0.282 nan 8.230 nan 0.000 0.433 230 A N -1.229 121.632 122.820 0.069 0.000 2.072 230 A HA 0.091 4.412 4.320 0.002 0.000 0.216 230 A C 2.523 180.152 177.584 0.076 0.000 1.156 230 A CA 1.500 53.579 52.037 0.070 0.000 0.701 230 A CB -1.202 17.814 19.000 0.027 0.000 0.816 230 A HN 0.493 nan 8.150 nan 0.000 0.458 231 I N -1.295 119.323 120.570 0.080 0.000 2.208 231 I HA -0.102 4.069 4.170 0.002 0.000 0.245 231 I C 2.445 178.623 176.117 0.102 0.000 1.097 231 I CA 2.335 63.681 61.300 0.076 0.000 1.363 231 I CB -1.563 36.483 38.000 0.076 0.000 1.051 231 I HN 0.541 nan 8.210 nan 0.000 0.413 232 F N 1.997 121.950 119.950 0.005 0.000 2.060 232 F HA -0.045 4.483 4.527 0.002 0.000 0.295 232 F C 2.733 178.536 175.800 0.005 0.000 1.120 232 F CA 3.048 61.053 58.000 0.007 0.000 1.205 232 F CB -0.783 38.220 39.000 0.005 0.000 0.986 232 F HN 0.259 nan 8.300 nan 0.000 0.470 233 K N 0.298 120.845 120.400 0.244 0.000 2.360 233 K HA 0.043 4.364 4.320 0.002 0.000 0.201 233 K C 1.896 178.475 176.600 -0.036 0.000 1.046 233 K CA 1.622 57.978 56.287 0.115 0.000 0.945 233 K CB -1.938 30.670 32.500 0.181 0.000 0.750 233 K HN 0.642 nan 8.250 nan 0.000 0.464 234 S N -0.625 115.053 115.700 -0.037 0.000 2.605 234 S HA 0.454 4.925 4.470 0.002 0.000 0.217 234 S C 1.753 176.304 174.600 -0.083 0.000 0.958 234 S CA 0.851 59.024 58.200 -0.044 0.000 0.919 234 S CB -0.328 62.864 63.200 -0.013 0.000 0.780 234 S HN 1.596 nan 8.310 nan 0.000 0.507 235 G N -0.076 108.627 108.800 -0.163 0.000 2.143 235 G HA2 -0.148 3.813 3.960 0.002 0.000 0.248 235 G HA3 -0.148 3.813 3.960 0.002 0.000 0.248 235 G C 1.199 176.032 174.900 -0.112 0.000 0.991 235 G CA 0.369 45.361 45.100 -0.179 0.000 0.689 235 G HN 1.221 nan 8.290 nan 0.000 0.522 236 G N 0.198 108.954 108.800 -0.074 0.000 2.448 236 G HA2 -0.038 3.923 3.960 0.002 0.000 0.219 236 G HA3 -0.038 3.923 3.960 0.002 0.000 0.219 236 G C 1.774 176.668 174.900 -0.011 0.000 1.127 236 G CA 1.214 46.300 45.100 -0.023 0.000 0.766 236 G HN 0.601 nan 8.290 nan 0.000 0.552 237 I N 1.488 122.040 120.570 -0.030 0.000 2.099 237 I HA -0.147 4.024 4.170 0.002 0.000 0.239 237 I C -0.085 176.034 176.117 0.003 0.000 1.066 237 I CA 1.422 62.725 61.300 0.004 0.000 1.324 237 I CB -1.067 36.936 38.000 0.005 0.000 1.037 237 I HN 0.142 nan 8.210 nan 0.000 0.401 238 P HA -0.147 nan 4.420 nan 0.000 0.218 238 P C 1.332 178.633 177.300 0.001 0.000 1.148 238 P CA 1.692 64.784 63.100 -0.012 0.000 0.822 238 P CB -0.022 31.658 31.700 -0.033 0.000 0.784 239 A N -0.620 122.199 122.820 -0.002 0.000 1.872 239 A HA -0.120 4.201 4.320 0.002 0.000 0.214 239 A C 2.200 179.801 177.584 0.028 0.000 1.187 239 A CA 1.121 53.163 52.037 0.008 0.000 0.614 239 A CB -1.556 17.445 19.000 0.001 0.000 0.826 239 A HN 0.064 nan 8.150 nan 0.000 0.442 240 L N -0.354 120.893 121.223 0.040 0.000 1.978 240 L HA -0.251 4.090 4.340 0.002 0.000 0.218 240 L C 2.533 179.445 176.870 0.071 0.000 1.075 240 L CA 1.707 56.588 54.840 0.068 0.000 0.767 240 L CB -0.768 41.341 42.059 0.083 0.000 0.890 240 L HN 0.256 nan 8.230 nan 0.000 0.434 241 V N -0.203 119.747 119.914 0.058 0.000 2.490 241 V HA -0.305 3.816 4.120 0.002 0.000 0.250 241 V C 2.557 178.682 176.094 0.051 0.000 1.061 241 V CA 1.785 64.120 62.300 0.058 0.000 1.064 241 V CB -0.569 31.281 31.823 0.045 0.000 0.670 241 V HN 0.443 nan 8.190 nan 0.000 0.461 242 K N -0.414 120.009 120.400 0.038 0.000 2.097 242 K HA -0.158 4.163 4.320 0.002 0.000 0.205 242 K C 1.985 178.607 176.600 0.037 0.000 1.050 242 K CA 1.271 57.577 56.287 0.031 0.000 0.938 242 K CB -0.075 32.436 32.500 0.019 0.000 0.718 242 K HN 0.277 nan 8.250 nan 0.000 0.442 243 M N 0.986 120.614 119.600 0.047 0.000 2.630 243 M HA -0.048 4.433 4.480 0.002 0.000 0.254 243 M C 1.546 177.887 176.300 0.067 0.000 1.092 243 M CA 0.894 56.224 55.300 0.051 0.000 1.087 243 M CB -0.481 32.155 32.600 0.060 0.000 1.453 243 M HN 0.156 nan 8.290 nan 0.000 0.509 244 L N -0.889 120.383 121.223 0.082 0.000 2.622 244 L HA -0.004 4.337 4.340 0.002 0.000 0.233 244 L C 2.061 178.981 176.870 0.084 0.000 1.156 244 L CA 0.390 55.296 54.840 0.109 0.000 0.866 244 L CB -0.834 41.296 42.059 0.118 0.000 0.980 244 L HN 0.348 nan 8.230 nan 0.000 0.448 245 G N -1.170 107.662 108.800 0.053 0.000 2.887 245 G HA2 -0.080 3.881 3.960 0.002 0.000 0.211 245 G HA3 -0.080 3.881 3.960 0.002 0.000 0.211 245 G C 0.799 175.708 174.900 0.015 0.000 1.152 245 G CA 0.003 45.124 45.100 0.035 0.000 0.769 245 G HN 0.254 nan 8.290 nan 0.000 0.541 246 S N 0.802 116.507 115.700 0.008 0.000 2.560 246 S HA 0.169 4.640 4.470 0.002 0.000 0.276 246 S C -0.696 173.879 174.600 -0.042 0.000 1.350 246 S CA -0.379 57.810 58.200 -0.017 0.000 1.024 246 S CB 1.455 64.642 63.200 -0.022 0.000 0.864 246 S HN 0.041 nan 8.310 nan 0.000 0.536 247 P HA 0.147 nan 4.420 nan 0.000 0.218 247 P C -0.271 176.958 177.300 -0.119 0.000 1.151 247 P CA 0.039 63.095 63.100 -0.074 0.000 0.850 247 P CB -0.111 31.555 31.700 -0.057 0.000 0.801 248 V N 3.117 122.960 119.914 -0.118 0.000 2.458 248 V HA -0.071 4.050 4.120 0.002 0.000 0.287 248 V C 1.296 177.226 176.094 -0.274 0.000 1.009 248 V CA 0.891 63.093 62.300 -0.163 0.000 1.091 248 V CB -0.296 31.455 31.823 -0.120 0.000 0.960 248 V HN 0.065 nan 8.190 nan 0.000 0.476 249 D N 2.957 123.113 120.400 -0.406 0.000 2.219 249 D HA -0.125 4.516 4.640 0.002 0.000 0.205 249 D C 2.248 177.880 176.300 -1.113 0.000 0.970 249 D CA 1.591 55.102 54.000 -0.814 0.000 0.851 249 D CB 0.073 40.377 40.800 -0.826 0.000 0.943 249 D HN 0.738 nan 8.370 nan 0.000 0.488 250 S N -0.220 115.133 115.700 -0.579 0.000 2.402 250 S HA -0.109 4.362 4.470 0.002 0.000 0.229 250 S C 2.112 176.652 174.600 -0.101 0.000 1.021 250 S CA 0.882 58.883 58.200 -0.332 0.000 0.974 250 S CB -0.375 62.762 63.200 -0.106 0.000 0.800 250 S HN 0.066 nan 8.310 nan 0.000 0.484 251 V N 2.062 121.919 119.914 -0.094 0.000 2.270 251 V HA -0.063 4.058 4.120 0.002 0.000 0.245 251 V C 2.633 178.768 176.094 0.069 0.000 1.043 251 V CA 1.826 64.152 62.300 0.043 0.000 1.014 251 V CB -0.840 30.975 31.823 -0.012 0.000 0.645 251 V HN 0.475 nan 8.190 nan 0.000 0.447 252 L N -0.986 120.197 121.223 -0.066 0.000 2.081 252 L HA -0.210 4.131 4.340 0.002 0.000 0.212 252 L C 2.529 179.614 176.870 0.357 0.000 1.080 252 L CA 1.609 56.496 54.840 0.078 0.000 0.754 252 L CB -0.617 41.372 42.059 -0.116 0.000 0.893 252 L HN 0.274 nan 8.230 nan 0.000 0.433 253 F N -0.966 119.026 119.950 0.069 0.000 2.113 253 F HA -0.190 4.337 4.527 0.001 0.000 0.297 253 F C 2.460 178.275 175.800 0.024 0.000 1.103 253 F CA 0.657 58.690 58.000 0.054 0.000 1.248 253 F CB -1.443 37.482 39.000 -0.124 0.000 0.999 253 F HN -0.000 nan 8.300 nan 0.000 0.475 254 Y N 0.191 120.630 120.300 0.231 0.000 2.114 254 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 254 Y C 2.652 178.679 175.900 0.211 0.000 1.143 254 Y CA 1.396 59.588 58.100 0.155 0.000 1.135 254 Y CB -0.770 37.747 38.460 0.096 0.000 0.980 254 Y HN 0.018 nan 8.280 nan 0.000 0.499 255 A N -0.140 122.891 122.820 0.352 0.000 1.892 255 A HA -0.256 4.065 4.320 0.002 0.000 0.218 255 A C 2.151 179.887 177.584 0.252 0.000 1.188 255 A CA 2.104 54.298 52.037 0.262 0.000 0.631 255 A CB -1.014 18.110 19.000 0.207 0.000 0.822 255 A HN 0.496 nan 8.150 nan 0.000 0.447 256 I N -0.481 120.257 120.570 0.280 0.000 2.353 256 I HA -0.120 4.051 4.170 0.002 0.000 0.248 256 I C 2.322 178.556 176.117 0.195 0.000 1.119 256 I CA 2.154 63.577 61.300 0.206 0.000 1.417 256 I CB -0.351 37.745 38.000 0.160 0.000 1.078 256 I HN 0.306 nan 8.210 nan 0.000 0.421 257 T N -0.443 114.255 114.554 0.241 0.000 2.777 257 T HA -0.122 4.229 4.350 0.002 0.000 0.266 257 T C 1.785 176.671 174.700 0.310 0.000 1.040 257 T CA 1.925 64.184 62.100 0.265 0.000 1.141 257 T CB -0.558 68.519 68.868 0.348 0.000 0.868 257 T HN 0.351 nan 8.240 nan 0.000 0.444 258 T N 2.723 117.483 114.554 0.344 0.000 2.708 258 T HA 0.058 4.409 4.350 0.002 0.000 0.266 258 T C 2.023 176.830 174.700 0.179 0.000 1.037 258 T CA 0.855 63.099 62.100 0.240 0.000 1.146 258 T CB -0.529 68.492 68.868 0.256 0.000 0.865 258 T HN 0.234 nan 8.240 nan 0.000 0.435 259 L N 0.213 121.544 121.223 0.181 0.000 2.042 259 L HA -0.188 4.153 4.340 0.002 0.000 0.210 259 L C 2.669 179.620 176.870 0.135 0.000 1.076 259 L CA 1.542 56.466 54.840 0.141 0.000 0.749 259 L CB -0.744 41.392 42.059 0.128 0.000 0.893 259 L HN 0.455 nan 8.230 nan 0.000 0.432 260 H N 0.798 119.906 119.070 0.064 0.000 2.267 260 H HA -0.181 4.376 4.556 0.002 0.000 0.297 260 H C 2.088 177.445 175.328 0.049 0.000 1.080 260 H CA 2.137 58.208 56.048 0.038 0.000 1.278 260 H CB 0.125 29.909 29.762 0.038 0.000 1.365 260 H HN 0.364 nan 8.280 nan 0.000 0.489 261 N N 0.975 119.778 118.700 0.171 0.000 2.049 261 N HA -0.194 4.547 4.740 0.002 0.000 0.198 261 N C 2.400 177.971 175.510 0.102 0.000 1.030 261 N CA 1.248 54.382 53.050 0.140 0.000 0.870 261 N CB -0.821 37.724 38.487 0.097 0.000 1.045 261 N HN 0.373 nan 8.380 nan 0.000 0.434 262 L N 0.695 121.963 121.223 0.075 0.000 2.042 262 L HA -0.148 4.192 4.340 0.002 0.000 0.210 262 L C 2.316 179.188 176.870 0.002 0.000 1.076 262 L CA 0.916 55.793 54.840 0.062 0.000 0.749 262 L CB -0.422 41.691 42.059 0.091 0.000 0.893 262 L HN 0.146 nan 8.230 nan 0.000 0.432 263 L N -0.811 120.379 121.223 -0.056 0.000 2.093 263 L HA -0.205 4.136 4.340 0.002 0.000 0.208 263 L C 2.448 179.197 176.870 -0.203 0.000 1.085 263 L CA 0.999 55.771 54.840 -0.113 0.000 0.755 263 L CB -0.472 41.505 42.059 -0.136 0.000 0.904 263 L HN 0.254 nan 8.230 nan 0.000 0.435 264 L N -1.350 119.687 121.223 -0.309 0.000 2.083 264 L HA -0.195 4.146 4.340 0.002 0.000 0.209 264 L C 2.020 178.519 176.870 -0.618 0.000 1.083 264 L CA 1.428 55.955 54.840 -0.521 0.000 0.752 264 L CB -0.541 41.120 42.059 -0.664 0.000 0.899 264 L HN 0.331 nan 8.230 nan 0.000 0.433 265 H N -3.310 115.706 119.070 -0.090 0.000 2.176 265 H HA 0.111 4.668 4.556 0.002 0.000 0.228 265 H C 0.678 175.958 175.328 -0.081 0.000 0.879 265 H CA -0.448 55.555 56.048 -0.075 0.000 1.027 265 H CB 0.327 30.053 29.762 -0.059 0.000 1.356 265 H HN 0.007 nan 8.280 nan 0.000 0.425 266 Q N 3.234 123.058 119.800 0.039 0.000 2.300 266 Q HA 0.016 4.357 4.340 0.002 0.000 0.262 266 Q C -0.709 175.215 176.000 -0.128 0.000 1.109 266 Q CA -0.120 55.654 55.803 -0.050 0.000 0.905 266 Q CB 0.260 28.984 28.738 -0.023 0.000 1.280 266 Q HN 0.177 nan 8.270 nan 0.000 0.426 267 E N 3.164 123.263 120.200 -0.169 0.000 2.417 267 E HA 0.216 4.567 4.350 0.002 0.000 0.261 267 E C 0.769 177.186 176.600 -0.306 0.000 1.000 267 E CA 0.992 57.283 56.400 -0.183 0.000 0.919 267 E CB 0.684 30.294 29.700 -0.150 0.000 0.955 267 E HN 0.928 nan 8.360 nan 0.000 0.455 268 G N 2.473 111.165 108.800 -0.181 0.000 2.259 268 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 268 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 268 G C 1.118 176.062 174.900 0.074 0.000 1.001 268 G CA 0.612 45.639 45.100 -0.122 0.000 0.627 268 G HN 0.626 nan 8.290 nan 0.000 0.501 269 A N 0.910 123.752 122.820 0.037 0.000 1.859 269 A HA 0.002 4.323 4.320 0.002 0.000 0.217 269 A C 2.167 179.804 177.584 0.088 0.000 1.198 269 A CA 2.513 54.625 52.037 0.125 0.000 0.629 269 A CB -0.634 18.405 19.000 0.065 0.000 0.830 269 A HN 0.554 nan 8.150 nan 0.000 0.446 270 K N -1.038 119.383 120.400 0.034 0.000 2.015 270 K HA -0.279 4.042 4.320 0.002 0.000 0.220 270 K C 2.268 178.895 176.600 0.045 0.000 1.055 270 K CA 2.019 58.322 56.287 0.026 0.000 0.951 270 K CB -0.476 32.028 32.500 0.007 0.000 0.725 270 K HN 0.647 nan 8.250 nan 0.000 0.449 271 M N 0.989 120.620 119.600 0.052 0.000 2.088 271 M HA -0.264 4.217 4.480 0.002 0.000 0.256 271 M C 2.246 178.590 176.300 0.073 0.000 1.071 271 M CA 2.306 57.641 55.300 0.058 0.000 1.097 271 M CB -0.372 32.267 32.600 0.064 0.000 1.315 271 M HN 0.241 nan 8.290 nan 0.000 0.406 272 A N -0.002 122.887 122.820 0.115 0.000 1.883 272 A HA -0.147 4.174 4.320 0.002 0.000 0.217 272 A C 2.110 179.732 177.584 0.063 0.000 1.186 272 A CA 2.268 54.368 52.037 0.104 0.000 0.624 272 A CB -1.273 17.831 19.000 0.174 0.000 0.822 272 A HN 0.486 nan 8.150 nan 0.000 0.444 273 V N 0.091 120.046 119.914 0.067 0.000 2.343 273 V HA -0.287 3.834 4.120 0.002 0.000 0.247 273 V C 2.636 178.754 176.094 0.039 0.000 1.051 273 V CA 2.255 64.585 62.300 0.050 0.000 1.036 273 V CB -0.887 30.966 31.823 0.050 0.000 0.654 273 V HN 0.530 nan 8.190 nan 0.000 0.451 274 R N -0.209 120.313 120.500 0.037 0.000 2.091 274 R HA -0.112 4.229 4.340 0.002 0.000 0.238 274 R C 2.286 178.601 176.300 0.026 0.000 1.136 274 R CA 1.441 57.558 56.100 0.029 0.000 0.959 274 R CB -0.481 29.835 30.300 0.027 0.000 0.856 274 R HN 0.428 nan 8.270 nan 0.000 0.437 275 L N 0.096 121.336 121.223 0.028 0.000 2.093 275 L HA -0.091 4.250 4.340 0.002 0.000 0.208 275 L C 2.492 179.372 176.870 0.016 0.000 1.085 275 L CA 1.055 55.907 54.840 0.021 0.000 0.755 275 L CB -0.545 41.527 42.059 0.022 0.000 0.904 275 L HN 0.234 nan 8.230 nan 0.000 0.435 276 A N -0.231 122.599 122.820 0.018 0.000 2.209 276 A HA 0.188 4.509 4.320 0.002 0.000 0.212 276 A C 1.698 179.294 177.584 0.020 0.000 1.158 276 A CA 0.861 52.907 52.037 0.015 0.000 0.742 276 A CB -0.521 18.489 19.000 0.016 0.000 0.790 276 A HN 0.555 nan 8.150 nan 0.000 0.472 277 G N -2.035 106.778 108.800 0.022 0.000 2.171 277 G HA2 -0.112 3.849 3.960 0.002 0.000 0.238 277 G HA3 -0.112 3.849 3.960 0.002 0.000 0.238 277 G C 1.127 176.045 174.900 0.029 0.000 1.039 277 G CA 0.585 45.699 45.100 0.023 0.000 0.759 277 G HN 1.198 nan 8.290 nan 0.000 0.501 278 G N 0.167 108.986 108.800 0.032 0.000 2.440 278 G HA2 -0.088 3.873 3.960 0.002 0.000 0.218 278 G HA3 -0.088 3.873 3.960 0.002 0.000 0.218 278 G C 1.871 176.792 174.900 0.035 0.000 1.154 278 G CA 1.308 46.431 45.100 0.038 0.000 0.767 278 G HN 0.671 nan 8.290 nan 0.000 0.552 279 L N -0.176 121.064 121.223 0.029 0.000 1.990 279 L HA -0.228 4.113 4.340 0.002 0.000 0.213 279 L C 3.187 180.073 176.870 0.027 0.000 1.072 279 L CA 1.754 56.608 54.840 0.024 0.000 0.755 279 L CB -0.391 41.680 42.059 0.020 0.000 0.889 279 L HN 0.233 nan 8.230 nan 0.000 0.432 280 Q N -0.784 119.032 119.800 0.028 0.000 2.230 280 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 280 Q C 2.141 178.164 176.000 0.038 0.000 0.963 280 Q CA 0.785 56.606 55.803 0.029 0.000 0.866 280 Q CB 0.014 28.767 28.738 0.026 0.000 0.931 280 Q HN 0.244 nan 8.270 nan 0.000 0.452 281 K N 0.500 120.926 120.400 0.042 0.000 1.985 281 K HA -0.046 4.275 4.320 0.002 0.000 0.210 281 K C 1.991 178.630 176.600 0.066 0.000 1.047 281 K CA 1.449 57.770 56.287 0.055 0.000 0.932 281 K CB -0.443 32.093 32.500 0.060 0.000 0.716 281 K HN 0.321 nan 8.250 nan 0.000 0.439 282 M N 0.791 120.424 119.600 0.055 0.000 2.202 282 M HA -0.146 4.335 4.480 0.002 0.000 0.262 282 M C 2.255 178.581 176.300 0.043 0.000 1.063 282 M CA 1.100 56.427 55.300 0.046 0.000 1.097 282 M CB -0.347 32.265 32.600 0.020 0.000 1.382 282 M HN -0.147 nan 8.290 nan 0.000 0.413 283 V N 0.255 120.193 119.914 0.040 0.000 2.427 283 V HA -0.224 3.897 4.120 0.002 0.000 0.248 283 V C 2.532 178.660 176.094 0.057 0.000 1.051 283 V CA 1.985 64.309 62.300 0.040 0.000 1.048 283 V CB -0.952 30.890 31.823 0.032 0.000 0.666 283 V HN 0.527 nan 8.190 nan 0.000 0.456 284 A N -0.781 122.077 122.820 0.063 0.000 2.067 284 A HA 0.023 4.344 4.320 0.002 0.000 0.217 284 A C 2.042 179.685 177.584 0.098 0.000 1.156 284 A CA 0.920 52.999 52.037 0.070 0.000 0.683 284 A CB -0.376 18.660 19.000 0.059 0.000 0.808 284 A HN 0.518 nan 8.150 nan 0.000 0.455 285 L N -0.366 120.935 121.223 0.130 0.000 2.552 285 L HA 0.048 4.389 4.340 0.002 0.000 0.227 285 L C 1.471 178.482 176.870 0.235 0.000 1.146 285 L CA 0.138 55.108 54.840 0.217 0.000 0.858 285 L CB -0.204 42.047 42.059 0.321 0.000 0.969 285 L HN 0.352 nan 8.230 nan 0.000 0.451 286 L N 1.094 122.405 121.223 0.146 0.000 2.675 286 L HA -0.076 4.265 4.340 0.002 0.000 0.238 286 L C 1.548 178.507 176.870 0.148 0.000 1.155 286 L CA 0.232 55.149 54.840 0.129 0.000 0.881 286 L CB -0.429 41.679 42.059 0.082 0.000 1.008 286 L HN 0.522 nan 8.230 nan 0.000 0.443 287 N N -1.691 117.099 118.700 0.150 0.000 2.184 287 N HA -0.004 4.737 4.740 0.002 0.000 0.206 287 N C 0.519 176.115 175.510 0.143 0.000 1.151 287 N CA -0.226 52.907 53.050 0.137 0.000 0.878 287 N CB 0.299 38.845 38.487 0.098 0.000 1.014 287 N HN -0.028 nan 8.380 nan 0.000 0.512 288 K N 0.351 120.853 120.400 0.171 0.000 2.285 288 K HA 0.073 4.394 4.320 0.002 0.000 0.255 288 K C 0.461 177.156 176.600 0.158 0.000 1.000 288 K CA 0.300 56.668 56.287 0.134 0.000 0.887 288 K CB 0.453 33.017 32.500 0.108 0.000 0.997 288 K HN -0.021 nan 8.250 nan 0.000 0.510 289 T N -0.153 114.464 114.554 0.105 0.000 2.959 289 T HA -0.006 4.345 4.350 0.002 0.000 0.254 289 T C 0.368 175.099 174.700 0.053 0.000 1.003 289 T CA -0.125 62.045 62.100 0.117 0.000 0.950 289 T CB 0.107 69.033 68.868 0.096 0.000 1.090 289 T HN 0.391 nan 8.240 nan 0.000 0.503 290 N N 2.807 121.533 118.700 0.044 0.000 2.405 290 N HA 0.030 4.771 4.740 0.002 0.000 0.260 290 N C 1.624 177.097 175.510 -0.063 0.000 1.152 290 N CA 0.022 53.065 53.050 -0.011 0.000 0.948 290 N CB 1.540 40.030 38.487 0.006 0.000 1.111 290 N HN 0.165 nan 8.380 nan 0.000 0.485 291 V N 2.945 122.729 119.914 -0.216 0.000 2.490 291 V HA -0.183 3.938 4.120 0.002 0.000 0.250 291 V C 1.920 177.928 176.094 -0.143 0.000 1.061 291 V CA 1.284 63.405 62.300 -0.299 0.000 1.064 291 V CB -0.453 31.123 31.823 -0.412 0.000 0.670 291 V HN 0.526 nan 8.190 nan 0.000 0.461 292 K N 0.048 120.349 120.400 -0.166 0.000 2.057 292 K HA -0.075 4.246 4.320 0.002 0.000 0.207 292 K C 2.046 178.584 176.600 -0.102 0.000 1.049 292 K CA 1.873 58.101 56.287 -0.099 0.000 0.931 292 K CB -0.455 31.940 32.500 -0.175 0.000 0.714 292 K HN 0.560 nan 8.250 nan 0.000 0.440 293 F N 2.291 122.075 119.950 -0.277 0.000 2.084 293 F HA -0.139 4.389 4.527 0.001 0.000 0.296 293 F C 1.867 177.604 175.800 -0.106 0.000 1.111 293 F CA 1.197 59.064 58.000 -0.222 0.000 1.224 293 F CB -0.296 38.589 39.000 -0.191 0.000 0.991 293 F HN -0.138 nan 8.300 nan 0.000 0.471 294 L N 0.343 121.539 121.223 -0.046 0.000 2.051 294 L HA -0.325 4.016 4.340 0.002 0.000 0.214 294 L C 2.803 179.564 176.870 -0.182 0.000 1.076 294 L CA 1.501 56.260 54.840 -0.134 0.000 0.758 294 L CB -1.455 40.547 42.059 -0.095 0.000 0.890 294 L HN 0.355 nan 8.230 nan 0.000 0.433 295 A N -0.068 122.676 122.820 -0.127 0.000 1.898 295 A HA -0.163 4.158 4.320 0.002 0.000 0.216 295 A C 2.118 179.614 177.584 -0.147 0.000 1.181 295 A CA 1.357 53.344 52.037 -0.084 0.000 0.620 295 A CB -0.387 18.617 19.000 0.007 0.000 0.819 295 A HN 0.291 nan 8.150 nan 0.000 0.442 296 I N -0.013 120.418 120.570 -0.232 0.000 2.353 296 I HA -0.130 4.041 4.170 0.002 0.000 0.248 296 I C 2.477 178.441 176.117 -0.255 0.000 1.119 296 I CA 1.746 62.867 61.300 -0.299 0.000 1.417 296 I CB -1.959 35.837 38.000 -0.340 0.000 1.078 296 I HN 0.232 nan 8.210 nan 0.000 0.421 297 T N 1.078 115.404 114.554 -0.380 0.000 2.652 297 T HA -0.179 4.172 4.350 0.002 0.000 0.267 297 T C 1.967 176.571 174.700 -0.161 0.000 1.039 297 T CA 2.542 64.442 62.100 -0.334 0.000 1.153 297 T CB -0.616 67.927 68.868 -0.541 0.000 0.863 297 T HN 0.548 nan 8.240 nan 0.000 0.428 298 T N 0.436 114.903 114.554 -0.145 0.000 2.803 298 T HA -0.197 4.154 4.350 0.002 0.000 0.269 298 T C 1.692 176.346 174.700 -0.078 0.000 1.052 298 T CA 1.836 63.882 62.100 -0.091 0.000 1.136 298 T CB -0.600 68.218 68.868 -0.084 0.000 0.864 298 T HN 0.292 nan 8.240 nan 0.000 0.467 299 D N 0.210 120.569 120.400 -0.068 0.000 2.117 299 D HA -0.030 4.611 4.640 0.002 0.000 0.198 299 D C 2.211 178.535 176.300 0.040 0.000 0.982 299 D CA 0.851 54.843 54.000 -0.012 0.000 0.828 299 D CB -0.598 40.244 40.800 0.070 0.000 0.967 299 D HN 0.484 nan 8.370 nan 0.000 0.464 300 C N -0.077 119.271 119.300 0.079 0.000 2.398 300 C HA -0.123 4.338 4.460 0.002 0.000 0.276 300 C C 2.811 177.805 174.990 0.007 0.000 1.222 300 C CA 0.404 59.461 59.018 0.065 0.000 1.746 300 C CB -1.181 26.595 27.740 0.059 0.000 2.039 300 C HN 0.427 nan 8.230 nan 0.000 0.470 301 L N 0.406 121.624 121.223 -0.008 0.000 2.012 301 L HA -0.239 4.102 4.340 0.002 0.000 0.210 301 L C 2.939 179.803 176.870 -0.011 0.000 1.073 301 L CA 1.761 56.595 54.840 -0.010 0.000 0.748 301 L CB -0.829 41.219 42.059 -0.018 0.000 0.891 301 L HN 0.442 nan 8.230 nan 0.000 0.431 302 Q N 0.813 120.596 119.800 -0.028 0.000 2.061 302 Q HA -0.235 4.105 4.340 0.002 0.000 0.204 302 Q C 2.218 178.219 176.000 0.002 0.000 0.984 302 Q CA 1.997 57.783 55.803 -0.027 0.000 0.846 302 Q CB -0.319 28.366 28.738 -0.088 0.000 0.902 302 Q HN 0.566 nan 8.270 nan 0.000 0.421 303 I N 0.655 121.205 120.570 -0.033 0.000 2.194 303 I HA -0.328 3.843 4.170 0.002 0.000 0.246 303 I C 2.385 178.503 176.117 0.001 0.000 1.093 303 I CA 1.074 62.342 61.300 -0.054 0.000 1.355 303 I CB -0.289 37.644 38.000 -0.112 0.000 1.046 303 I HN 0.184 nan 8.210 nan 0.000 0.413 304 L N 0.135 121.362 121.223 0.007 0.000 2.240 304 L HA -0.058 4.283 4.340 0.002 0.000 0.211 304 L C 2.659 179.551 176.870 0.037 0.000 1.106 304 L CA 0.855 55.707 54.840 0.020 0.000 0.793 304 L CB -0.495 41.572 42.059 0.014 0.000 0.927 304 L HN 0.188 nan 8.230 nan 0.000 0.446 305 A N -1.008 121.837 122.820 0.042 0.000 2.021 305 A HA -0.140 4.181 4.320 0.002 0.000 0.216 305 A C 0.937 178.548 177.584 0.044 0.000 1.163 305 A CA 0.074 52.130 52.037 0.031 0.000 0.676 305 A CB -0.456 18.554 19.000 0.016 0.000 0.818 305 A HN 0.328 nan 8.150 nan 0.000 0.453 306 Y N 1.050 121.324 120.300 -0.043 0.000 2.544 306 Y HA 0.334 4.885 4.550 0.001 0.000 0.330 306 Y C 1.362 177.241 175.900 -0.035 0.000 1.136 306 Y CA 0.418 58.492 58.100 -0.044 0.000 1.417 306 Y CB 0.195 38.623 38.460 -0.055 0.000 1.229 306 Y HN 0.463 nan 8.280 nan 0.000 0.532 307 G N 4.639 113.144 108.800 -0.492 0.000 2.296 307 G HA2 -0.360 3.601 3.960 0.002 0.000 0.282 307 G HA3 -0.360 3.601 3.960 0.002 0.000 0.282 307 G C -0.138 174.702 174.900 -0.101 0.000 1.014 307 G CA 0.514 45.439 45.100 -0.293 0.000 0.812 307 G HN 0.808 nan 8.290 nan 0.000 0.508 308 N N -0.338 118.318 118.700 -0.074 0.000 2.607 308 N HA 0.233 4.974 4.740 0.002 0.000 0.271 308 N C 1.133 176.624 175.510 -0.031 0.000 1.142 308 N CA -0.331 52.700 53.050 -0.031 0.000 0.810 308 N CB 0.792 39.279 38.487 0.001 0.000 1.306 308 N HN 0.382 nan 8.380 nan 0.000 0.536 309 Q N 0.835 120.614 119.800 -0.035 0.000 2.172 309 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 309 Q C 1.304 177.294 176.000 -0.017 0.000 0.964 309 Q CA 1.103 56.888 55.803 -0.030 0.000 0.855 309 Q CB 0.332 29.052 28.738 -0.031 0.000 0.918 309 Q HN 0.663 nan 8.270 nan 0.000 0.444 310 E N 0.498 120.692 120.200 -0.011 0.000 2.058 310 E HA -0.209 4.142 4.350 0.002 0.000 0.194 310 E C 1.850 178.449 176.600 -0.001 0.000 0.997 310 E CA 1.511 57.908 56.400 -0.004 0.000 0.801 310 E CB 0.091 29.790 29.700 -0.001 0.000 0.746 310 E HN 0.181 nan 8.360 nan 0.000 0.450 311 S N 0.650 116.350 115.700 -0.000 0.000 2.383 311 S HA -0.164 4.307 4.470 0.002 0.000 0.229 311 S C 1.732 176.333 174.600 0.000 0.000 1.030 311 S CA 1.344 59.546 58.200 0.004 0.000 1.002 311 S CB -0.165 63.040 63.200 0.008 0.000 0.829 311 S HN 0.265 nan 8.310 nan 0.000 0.467 312 K N 1.095 121.491 120.400 -0.007 0.000 2.032 312 K HA -0.053 4.268 4.320 0.002 0.000 0.209 312 K C 2.061 178.658 176.600 -0.004 0.000 1.048 312 K CA 1.130 57.411 56.287 -0.009 0.000 0.927 312 K CB -0.493 31.996 32.500 -0.019 0.000 0.712 312 K HN 0.303 nan 8.250 nan 0.000 0.441 313 L N 0.996 122.216 121.223 -0.004 0.000 2.046 313 L HA -0.183 4.158 4.340 0.002 0.000 0.208 313 L C 2.468 179.340 176.870 0.003 0.000 1.077 313 L CA 1.121 55.961 54.840 -0.001 0.000 0.747 313 L CB -0.461 41.597 42.059 -0.002 0.000 0.896 313 L HN 0.191 nan 8.230 nan 0.000 0.432 314 I N -0.140 120.432 120.570 0.004 0.000 2.208 314 I HA -0.343 3.828 4.170 0.002 0.000 0.245 314 I C 2.432 178.555 176.117 0.009 0.000 1.097 314 I CA 1.612 62.916 61.300 0.008 0.000 1.363 314 I CB -0.227 37.778 38.000 0.009 0.000 1.051 314 I HN 0.219 nan 8.210 nan 0.000 0.413 315 I N 0.075 120.650 120.570 0.008 0.000 2.252 315 I HA -0.285 3.885 4.170 0.002 0.000 0.245 315 I C 2.481 178.604 176.117 0.010 0.000 1.102 315 I CA 0.957 62.263 61.300 0.009 0.000 1.385 315 I CB -0.233 37.770 38.000 0.006 0.000 1.064 315 I HN 0.230 nan 8.210 nan 0.000 0.414 316 L N 1.307 122.535 121.223 0.007 0.000 2.042 316 L HA -0.192 4.149 4.340 0.002 0.000 0.210 316 L C 2.469 179.345 176.870 0.009 0.000 1.076 316 L CA 2.277 57.121 54.840 0.007 0.000 0.749 316 L CB -0.846 41.215 42.059 0.004 0.000 0.893 316 L HN 0.190 nan 8.230 nan 0.000 0.432 317 A N -1.624 121.202 122.820 0.009 0.000 1.969 317 A HA -0.094 4.227 4.320 0.002 0.000 0.218 317 A C 2.193 179.785 177.584 0.013 0.000 1.169 317 A CA 1.543 53.586 52.037 0.010 0.000 0.635 317 A CB -0.720 18.286 19.000 0.009 0.000 0.810 317 A HN 0.530 nan 8.150 nan 0.000 0.445 318 S N -1.099 114.610 115.700 0.015 0.000 2.650 318 S HA 0.342 4.813 4.470 0.002 0.000 0.219 318 S C 1.356 175.969 174.600 0.021 0.000 0.960 318 S CA 0.697 58.908 58.200 0.019 0.000 0.925 318 S CB -0.186 63.026 63.200 0.021 0.000 0.775 318 S HN 1.562 nan 8.310 nan 0.000 0.525 319 G N 1.110 109.922 108.800 0.019 0.000 2.143 319 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 319 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 319 G C 0.913 175.828 174.900 0.024 0.000 0.991 319 G CA 0.314 45.426 45.100 0.021 0.000 0.689 319 G HN 0.612 nan 8.290 nan 0.000 0.522 320 G N 1.068 109.881 108.800 0.022 0.000 2.529 320 G HA2 -0.109 3.852 3.960 0.002 0.000 0.219 320 G HA3 -0.109 3.852 3.960 0.002 0.000 0.219 320 G C 0.165 175.078 174.900 0.023 0.000 1.177 320 G CA 1.868 46.982 45.100 0.022 0.000 0.773 320 G HN 0.541 nan 8.290 nan 0.000 0.573 321 P HA -0.162 nan 4.420 nan 0.000 0.216 321 P C 1.827 179.142 177.300 0.026 0.000 1.154 321 P CA 1.833 64.945 63.100 0.019 0.000 0.865 321 P CB -0.013 31.696 31.700 0.015 0.000 0.789 322 Q N -0.328 119.488 119.800 0.026 0.000 2.119 322 Q HA -0.066 4.275 4.340 0.002 0.000 0.201 322 Q C 2.020 178.044 176.000 0.039 0.000 0.972 322 Q CA 1.881 57.702 55.803 0.029 0.000 0.847 322 Q CB -1.268 27.485 28.738 0.025 0.000 0.903 322 Q HN 0.093 nan 8.270 nan 0.000 0.433 323 A N 0.206 123.052 122.820 0.043 0.000 1.877 323 A HA -0.131 4.190 4.320 0.002 0.000 0.216 323 A C 2.104 179.728 177.584 0.067 0.000 1.186 323 A CA 1.489 53.561 52.037 0.057 0.000 0.620 323 A CB -0.829 18.204 19.000 0.056 0.000 0.822 323 A HN 0.446 nan 8.150 nan 0.000 0.443 324 L N -0.641 120.613 121.223 0.052 0.000 2.083 324 L HA -0.149 4.192 4.340 0.002 0.000 0.209 324 L C 2.471 179.380 176.870 0.066 0.000 1.083 324 L CA 0.943 55.814 54.840 0.052 0.000 0.752 324 L CB -0.506 41.571 42.059 0.030 0.000 0.899 324 L HN 0.238 nan 8.230 nan 0.000 0.433 325 V N -0.035 119.913 119.914 0.057 0.000 2.427 325 V HA -0.219 3.902 4.120 0.002 0.000 0.248 325 V C 2.186 178.321 176.094 0.069 0.000 1.051 325 V CA 1.534 63.869 62.300 0.059 0.000 1.048 325 V CB -0.601 31.246 31.823 0.040 0.000 0.666 325 V HN 0.461 nan 8.190 nan 0.000 0.456 326 N N 0.414 119.154 118.700 0.068 0.000 2.084 326 N HA -0.097 4.644 4.740 0.002 0.000 0.190 326 N C 1.757 177.323 175.510 0.094 0.000 1.030 326 N CA 1.558 54.647 53.050 0.064 0.000 0.849 326 N CB -0.406 38.118 38.487 0.063 0.000 1.012 326 N HN 0.394 nan 8.380 nan 0.000 0.423 327 I N 0.744 121.410 120.570 0.160 0.000 2.113 327 I HA -0.321 3.850 4.170 0.002 0.000 0.242 327 I C 1.954 178.220 176.117 0.248 0.000 1.064 327 I CA 1.139 62.608 61.300 0.281 0.000 1.320 327 I CB -0.245 37.895 38.000 0.233 0.000 1.028 327 I HN 0.141 nan 8.210 nan 0.000 0.406 328 M N -0.267 119.441 119.600 0.180 0.000 2.267 328 M HA -0.176 4.305 4.480 0.002 0.000 0.263 328 M C 2.204 178.671 176.300 0.278 0.000 1.063 328 M CA 1.595 57.029 55.300 0.223 0.000 1.090 328 M CB -1.232 31.480 32.600 0.185 0.000 1.392 328 M HN 0.247 nan 8.290 nan 0.000 0.422 329 R N -1.232 119.350 120.500 0.137 0.000 2.161 329 R HA 0.018 4.359 4.340 0.002 0.000 0.213 329 R C 1.797 178.108 176.300 0.018 0.000 1.055 329 R CA 1.146 57.284 56.100 0.063 0.000 0.996 329 R CB 0.127 30.436 30.300 0.016 0.000 0.901 329 R HN 0.332 nan 8.270 nan 0.000 0.456 330 T N -0.754 113.775 114.554 -0.042 0.000 3.045 330 T HA 0.110 4.461 4.350 0.002 0.000 0.239 330 T C 0.153 174.653 174.700 -0.333 0.000 1.008 330 T CA 0.627 62.559 62.100 -0.279 0.000 1.143 330 T CB 0.025 68.553 68.868 -0.567 0.000 0.894 330 T HN -0.022 nan 8.240 nan 0.000 0.451 331 Y N 0.241 120.606 120.300 0.109 0.000 2.480 331 Y HA 0.520 5.072 4.550 0.002 0.000 0.323 331 Y C 1.629 177.595 175.900 0.111 0.000 1.267 331 Y CA -0.553 57.610 58.100 0.105 0.000 1.336 331 Y CB 1.008 39.529 38.460 0.102 0.000 1.361 331 Y HN -0.131 nan 8.280 nan 0.000 0.518 332 T N -1.448 113.288 114.554 0.303 0.000 3.147 332 T HA 0.015 4.366 4.350 0.002 0.000 0.275 332 T C -0.951 173.856 174.700 0.178 0.000 0.879 332 T CA -0.202 62.011 62.100 0.188 0.000 0.863 332 T CB -0.369 68.608 68.868 0.183 0.000 1.236 332 T HN 0.414 nan 8.240 nan 0.000 0.582 333 Y N 3.712 124.064 120.300 0.086 0.000 2.729 333 Y HA 0.188 4.739 4.550 0.001 0.000 0.331 333 Y C 1.624 177.533 175.900 0.015 0.000 1.208 333 Y CA -0.545 57.577 58.100 0.037 0.000 1.521 333 Y CB 0.584 39.053 38.460 0.015 0.000 1.233 333 Y HN 0.114 nan 8.280 nan 0.000 0.539 334 E N 4.995 124.998 120.200 -0.329 0.000 2.038 334 E HA -0.243 4.108 4.350 0.002 0.000 0.195 334 E C 1.441 177.875 176.600 -0.277 0.000 1.000 334 E CA 1.859 58.104 56.400 -0.258 0.000 0.803 334 E CB 0.137 29.709 29.700 -0.213 0.000 0.750 334 E HN 0.855 nan 8.360 nan 0.000 0.448 335 K N 0.248 120.326 120.400 -0.536 0.000 2.103 335 K HA -0.182 4.139 4.320 0.002 0.000 0.207 335 K C 2.276 178.851 176.600 -0.042 0.000 1.048 335 K CA 1.209 57.350 56.287 -0.244 0.000 0.930 335 K CB -0.251 32.070 32.500 -0.298 0.000 0.716 335 K HN 0.090 nan 8.250 nan 0.000 0.444 336 L N 1.282 122.437 121.223 -0.113 0.000 2.027 336 L HA -0.112 4.229 4.340 0.002 0.000 0.206 336 L C 1.822 178.704 176.870 0.021 0.000 1.074 336 L CA 1.495 56.351 54.840 0.026 0.000 0.745 336 L CB -0.350 41.776 42.059 0.112 0.000 0.898 336 L HN 0.106 nan 8.230 nan 0.000 0.433 337 L N -1.829 119.396 121.223 0.003 0.000 2.191 337 L HA -0.230 4.111 4.340 0.002 0.000 0.212 337 L C 2.337 179.231 176.870 0.040 0.000 1.103 337 L CA 1.496 56.322 54.840 -0.024 0.000 0.769 337 L CB -0.663 41.305 42.059 -0.151 0.000 0.908 337 L HN 0.542 nan 8.230 nan 0.000 0.438 338 W N 1.204 122.442 121.300 -0.103 0.000 2.408 338 W HA -0.196 4.465 4.660 0.002 0.000 0.311 338 W C 2.846 179.338 176.519 -0.046 0.000 1.190 338 W CA 2.003 59.305 57.345 -0.072 0.000 1.321 338 W CB -0.540 28.867 29.460 -0.089 0.000 1.143 338 W HN 0.198 nan 8.180 nan 0.000 0.501 339 T N -2.666 111.781 114.554 -0.179 0.000 2.849 339 T HA -0.182 4.169 4.350 0.002 0.000 0.270 339 T C 1.552 176.097 174.700 -0.258 0.000 1.066 339 T CA 2.016 63.898 62.100 -0.363 0.000 1.130 339 T CB -0.879 67.901 68.868 -0.146 0.000 0.864 339 T HN 0.120 nan 8.240 nan 0.000 0.481 340 T N 2.060 116.528 114.554 -0.143 0.000 2.976 340 T HA 0.005 4.356 4.350 0.002 0.000 0.257 340 T C 2.455 177.106 174.700 -0.083 0.000 1.051 340 T CA 1.207 63.259 62.100 -0.080 0.000 1.141 340 T CB -0.389 68.471 68.868 -0.013 0.000 0.881 340 T HN 0.731 nan 8.240 nan 0.000 0.461 341 S N 1.739 117.383 115.700 -0.093 0.000 2.423 341 S HA -0.049 4.422 4.470 0.002 0.000 0.231 341 S C 2.025 176.554 174.600 -0.118 0.000 1.014 341 S CA 0.634 58.799 58.200 -0.060 0.000 0.965 341 S CB -0.261 62.936 63.200 -0.005 0.000 0.785 341 S HN 0.365 nan 8.310 nan 0.000 0.495 342 R N 0.740 121.082 120.500 -0.263 0.000 2.057 342 R HA 0.040 4.381 4.340 0.002 0.000 0.229 342 R C 2.388 178.600 176.300 -0.148 0.000 1.136 342 R CA 1.504 57.441 56.100 -0.272 0.000 0.952 342 R CB -0.776 29.215 30.300 -0.515 0.000 0.848 342 R HN 0.413 nan 8.270 nan 0.000 0.430 343 V N 1.350 121.182 119.914 -0.138 0.000 2.392 343 V HA -0.260 3.861 4.120 0.002 0.000 0.249 343 V C 2.288 178.357 176.094 -0.042 0.000 1.059 343 V CA 1.691 63.947 62.300 -0.073 0.000 1.051 343 V CB -0.660 31.127 31.823 -0.060 0.000 0.658 343 V HN 0.276 nan 8.190 nan 0.000 0.455 344 L N -0.245 120.956 121.223 -0.038 0.000 2.027 344 L HA -0.188 4.153 4.340 0.002 0.000 0.206 344 L C 2.700 179.569 176.870 -0.003 0.000 1.074 344 L CA 2.080 56.914 54.840 -0.010 0.000 0.745 344 L CB -0.556 41.506 42.059 0.005 0.000 0.898 344 L HN 0.303 nan 8.230 nan 0.000 0.433 345 K N -0.008 120.388 120.400 -0.006 0.000 2.009 345 K HA -0.196 4.125 4.320 0.002 0.000 0.210 345 K C 1.979 178.579 176.600 -0.000 0.000 1.049 345 K CA 1.777 58.072 56.287 0.012 0.000 0.929 345 K CB -0.108 32.401 32.500 0.015 0.000 0.714 345 K HN 0.061 nan 8.250 nan 0.000 0.440 346 V N 1.638 121.543 119.914 -0.014 0.000 2.392 346 V HA -0.252 3.869 4.120 0.002 0.000 0.249 346 V C 2.219 178.296 176.094 -0.029 0.000 1.059 346 V CA 1.642 63.927 62.300 -0.025 0.000 1.051 346 V CB -0.348 31.470 31.823 -0.009 0.000 0.658 346 V HN 0.332 nan 8.190 nan 0.000 0.455 347 L N 0.573 121.785 121.223 -0.017 0.000 2.179 347 L HA -0.075 4.266 4.340 0.002 0.000 0.208 347 L C 2.566 179.431 176.870 -0.008 0.000 1.096 347 L CA 1.439 56.271 54.840 -0.013 0.000 0.779 347 L CB -0.617 41.438 42.059 -0.007 0.000 0.922 347 L HN 0.521 nan 8.230 nan 0.000 0.443 348 S N -0.273 115.427 115.700 0.000 0.000 2.547 348 S HA -0.093 4.378 4.470 0.002 0.000 0.235 348 S C 1.638 176.242 174.600 0.006 0.000 0.980 348 S CA 0.810 59.016 58.200 0.009 0.000 0.941 348 S CB -0.578 62.636 63.200 0.023 0.000 0.763 348 S HN 0.353 nan 8.310 nan 0.000 0.532 349 V N -1.398 118.512 119.914 -0.007 0.000 3.649 349 V HA 0.389 4.510 4.120 0.002 0.000 0.275 349 V C 0.725 176.807 176.094 -0.020 0.000 1.281 349 V CA -0.390 61.902 62.300 -0.014 0.000 1.143 349 V CB -1.129 30.675 31.823 -0.031 0.000 0.892 349 V HN 0.615 nan 8.190 nan 0.000 0.441 350 C N 2.144 121.434 119.300 -0.017 0.000 2.285 350 C HA 0.575 5.036 4.460 0.002 0.000 0.335 350 C C 2.451 177.436 174.990 -0.008 0.000 1.267 350 C CA 0.346 59.354 59.018 -0.016 0.000 1.762 350 C CB 0.464 28.194 27.740 -0.017 0.000 2.365 350 C HN 0.794 nan 8.230 nan 0.000 0.527 351 S N 4.040 119.736 115.700 -0.007 0.000 2.372 351 S HA -0.161 4.310 4.470 0.002 0.000 0.227 351 S C 1.721 176.320 174.600 -0.002 0.000 1.044 351 S CA 2.315 60.514 58.200 -0.003 0.000 1.050 351 S CB -0.429 62.770 63.200 -0.003 0.000 0.901 351 S HN 0.841 nan 8.310 nan 0.000 0.447 352 S N 2.230 117.928 115.700 -0.003 0.000 2.387 352 S HA 0.047 4.518 4.470 0.002 0.000 0.226 352 S C 1.854 176.454 174.600 -0.000 0.000 1.026 352 S CA 0.846 59.046 58.200 -0.001 0.000 0.972 352 S CB -0.540 62.659 63.200 -0.002 0.000 0.814 352 S HN 0.609 nan 8.310 nan 0.000 0.477 353 N N 1.162 119.861 118.700 -0.001 0.000 2.331 353 N HA 0.020 4.761 4.740 0.002 0.000 0.180 353 N C 1.511 177.022 175.510 0.003 0.000 1.019 353 N CA 0.558 53.609 53.050 0.001 0.000 0.881 353 N CB 0.001 38.488 38.487 -0.001 0.000 0.972 353 N HN 0.438 nan 8.380 nan 0.000 0.435 354 K N 0.935 121.336 120.400 0.002 0.000 1.987 354 K HA -0.155 4.166 4.320 0.002 0.000 0.216 354 K C -0.735 175.868 176.600 0.003 0.000 1.051 354 K CA 1.566 57.856 56.287 0.004 0.000 0.942 354 K CB -1.053 31.449 32.500 0.004 0.000 0.722 354 K HN 0.121 nan 8.250 nan 0.000 0.444 355 P HA -0.199 nan 4.420 nan 0.000 0.216 355 P C 1.040 178.341 177.300 0.002 0.000 1.153 355 P CA 1.848 64.949 63.100 0.001 0.000 0.858 355 P CB -0.032 31.668 31.700 0.001 0.000 0.789 356 A N -0.606 122.216 122.820 0.004 0.000 1.877 356 A HA -0.193 4.127 4.320 0.002 0.000 0.216 356 A C 2.233 179.821 177.584 0.007 0.000 1.186 356 A CA 1.605 53.645 52.037 0.005 0.000 0.620 356 A CB -1.660 17.343 19.000 0.006 0.000 0.822 356 A HN 0.106 nan 8.150 nan 0.000 0.443 357 I N -0.450 120.125 120.570 0.008 0.000 2.208 357 I HA -0.234 3.937 4.170 0.002 0.000 0.245 357 I C 2.368 178.490 176.117 0.009 0.000 1.097 357 I CA 1.227 62.533 61.300 0.011 0.000 1.363 357 I CB -0.443 37.564 38.000 0.012 0.000 1.051 357 I HN 0.161 nan 8.210 nan 0.000 0.413 358 V N 0.756 120.673 119.914 0.005 0.000 2.261 358 V HA -0.289 3.832 4.120 0.002 0.000 0.246 358 V C 2.307 178.400 176.094 -0.001 0.000 1.047 358 V CA 2.030 64.330 62.300 0.001 0.000 1.015 358 V CB -0.639 31.183 31.823 -0.003 0.000 0.642 358 V HN 0.413 nan 8.190 nan 0.000 0.446 359 E N 0.038 120.238 120.200 0.000 0.000 2.265 359 E HA -0.120 4.231 4.350 0.002 0.000 0.196 359 E C 1.982 178.583 176.600 0.001 0.000 0.996 359 E CA 1.057 57.457 56.400 -0.001 0.000 0.832 359 E CB -0.266 29.434 29.700 0.000 0.000 0.756 359 E HN 0.605 nan 8.360 nan 0.000 0.491 360 A N -0.028 122.795 122.820 0.005 0.000 2.238 360 A HA 0.284 4.604 4.320 0.002 0.000 0.208 360 A C 1.508 179.097 177.584 0.008 0.000 1.177 360 A CA 0.691 52.733 52.037 0.009 0.000 0.804 360 A CB -0.195 18.813 19.000 0.014 0.000 0.823 360 A HN 0.287 nan 8.150 nan 0.000 0.482 361 G N -1.991 106.811 108.800 0.003 0.000 2.140 361 G HA2 -0.096 3.865 3.960 0.002 0.000 0.211 361 G HA3 -0.096 3.865 3.960 0.002 0.000 0.211 361 G C 1.036 175.939 174.900 0.005 0.000 1.013 361 G CA 0.400 45.500 45.100 0.000 0.000 0.705 361 G HN 1.141 nan 8.290 nan 0.000 0.508 362 G N -0.114 108.691 108.800 0.009 0.000 2.408 362 G HA2 0.028 3.989 3.960 0.002 0.000 0.217 362 G HA3 0.028 3.989 3.960 0.002 0.000 0.217 362 G C 1.864 176.773 174.900 0.014 0.000 1.150 362 G CA 1.584 46.694 45.100 0.018 0.000 0.776 362 G HN 0.430 nan 8.290 nan 0.000 0.542 363 M N 0.311 119.912 119.600 0.002 0.000 2.067 363 M HA -0.056 4.425 4.480 0.002 0.000 0.260 363 M C 2.654 178.946 176.300 -0.013 0.000 1.069 363 M CA 1.288 56.584 55.300 -0.006 0.000 1.117 363 M CB -1.300 31.291 32.600 -0.015 0.000 1.334 363 M HN 0.196 nan 8.290 nan 0.000 0.407 364 Q N 0.449 120.238 119.800 -0.019 0.000 2.084 364 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 364 Q C 2.263 178.239 176.000 -0.040 0.000 0.978 364 Q CA 2.090 57.874 55.803 -0.032 0.000 0.844 364 Q CB -0.694 28.025 28.738 -0.031 0.000 0.898 364 Q HN 0.602 nan 8.270 nan 0.000 0.426 365 A N 0.395 123.205 122.820 -0.016 0.000 1.898 365 A HA -0.116 4.205 4.320 0.002 0.000 0.216 365 A C 2.064 179.658 177.584 0.017 0.000 1.181 365 A CA 1.066 53.101 52.037 -0.004 0.000 0.620 365 A CB -0.696 18.328 19.000 0.041 0.000 0.819 365 A HN 0.323 nan 8.150 nan 0.000 0.442 366 L N -0.541 120.712 121.223 0.050 0.000 2.042 366 L HA -0.149 4.192 4.340 0.002 0.000 0.210 366 L C 2.804 179.690 176.870 0.028 0.000 1.076 366 L CA 1.139 56.031 54.840 0.086 0.000 0.749 366 L CB -0.900 41.198 42.059 0.065 0.000 0.893 366 L HN 0.489 nan 8.230 nan 0.000 0.432 367 G N 0.073 108.859 108.800 -0.024 0.000 2.462 367 G HA2 -0.220 3.741 3.960 0.002 0.000 0.220 367 G HA3 -0.220 3.741 3.960 0.002 0.000 0.220 367 G C 1.582 176.419 174.900 -0.104 0.000 1.121 367 G CA 0.460 45.531 45.100 -0.048 0.000 0.758 367 G HN 0.287 nan 8.290 nan 0.000 0.559 368 L N -0.154 120.935 121.223 -0.224 0.000 2.456 368 L HA 0.038 4.379 4.340 0.002 0.000 0.224 368 L C 1.484 178.072 176.870 -0.471 0.000 1.148 368 L CA 0.552 55.152 54.840 -0.400 0.000 0.825 368 L CB -0.122 41.588 42.059 -0.581 0.000 0.937 368 L HN 0.281 nan 8.230 nan 0.000 0.450 369 H N -1.149 117.937 119.070 0.027 0.000 2.512 369 H HA 0.242 4.799 4.556 0.001 0.000 0.276 369 H C 1.627 176.976 175.328 0.035 0.000 1.126 369 H CA -0.072 55.998 56.048 0.037 0.000 1.060 369 H CB 0.568 30.361 29.762 0.052 0.000 1.646 369 H HN 0.276 nan 8.280 nan 0.000 0.571 370 L N 0.729 122.002 121.223 0.082 0.000 2.478 370 L HA -0.024 4.317 4.340 0.002 0.000 0.223 370 L C 1.826 178.727 176.870 0.050 0.000 1.140 370 L CA 1.367 56.242 54.840 0.059 0.000 0.842 370 L CB 0.032 42.101 42.059 0.016 0.000 0.953 370 L HN 0.193 nan 8.230 nan 0.000 0.452 371 T N -5.244 109.340 114.554 0.050 0.000 3.134 371 T HA 0.062 4.413 4.350 0.002 0.000 0.260 371 T C 0.533 175.268 174.700 0.058 0.000 1.027 371 T CA -0.552 61.573 62.100 0.043 0.000 0.913 371 T CB -0.165 68.718 68.868 0.025 0.000 1.046 371 T HN 0.071 nan 8.240 nan 0.000 0.553 372 D N 2.427 122.879 120.400 0.086 0.000 2.423 372 D HA 0.072 4.713 4.640 0.002 0.000 0.238 372 D C -1.396 174.936 176.300 0.053 0.000 1.142 372 D CA -1.274 52.776 54.000 0.083 0.000 0.884 372 D CB 1.731 42.593 40.800 0.104 0.000 1.199 372 D HN 0.054 nan 8.370 nan 0.000 0.438 373 P HA -0.040 nan 4.420 nan 0.000 0.222 373 P C 0.318 177.623 177.300 0.008 0.000 1.153 373 P CA 0.410 63.521 63.100 0.019 0.000 0.798 373 P CB 0.203 31.909 31.700 0.010 0.000 0.796 374 S N 0.800 116.502 115.700 0.003 0.000 2.498 374 S HA 0.034 4.504 4.470 0.002 0.000 0.314 374 S C 1.359 175.966 174.600 0.012 0.000 1.141 374 S CA -0.462 57.727 58.200 -0.019 0.000 1.087 374 S CB -0.267 62.905 63.200 -0.047 0.000 1.178 374 S HN -0.084 nan 8.310 nan 0.000 0.533 375 Q N 4.525 124.331 119.800 0.011 0.000 2.112 375 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 375 Q C 2.264 178.305 176.000 0.068 0.000 0.987 375 Q CA 2.247 58.076 55.803 0.044 0.000 0.858 375 Q CB -0.484 28.273 28.738 0.031 0.000 0.905 375 Q HN 0.973 nan 8.270 nan 0.000 0.420 376 R N -0.023 120.493 120.500 0.026 0.000 2.127 376 R HA -0.140 4.201 4.340 0.002 0.000 0.238 376 R C 2.112 178.534 176.300 0.203 0.000 1.134 376 R CA 1.464 57.610 56.100 0.076 0.000 0.975 376 R CB -0.609 29.650 30.300 -0.070 0.000 0.865 376 R HN 0.210 nan 8.270 nan 0.000 0.447 377 L N 0.943 122.264 121.223 0.164 0.000 2.068 377 L HA -0.009 4.332 4.340 0.002 0.000 0.204 377 L C 2.242 179.215 176.870 0.172 0.000 1.076 377 L CA 1.254 56.213 54.840 0.199 0.000 0.753 377 L CB -0.295 41.837 42.059 0.122 0.000 0.910 377 L HN 0.046 nan 8.230 nan 0.000 0.439 378 V N 0.039 120.038 119.914 0.143 0.000 2.392 378 V HA -0.358 3.763 4.120 0.002 0.000 0.249 378 V C 2.620 178.831 176.094 0.195 0.000 1.059 378 V CA 2.138 64.524 62.300 0.144 0.000 1.051 378 V CB -0.736 31.154 31.823 0.111 0.000 0.658 378 V HN 0.666 nan 8.190 nan 0.000 0.455 379 Q N 0.077 120.025 119.800 0.246 0.000 2.020 379 Q HA -0.257 4.084 4.340 0.002 0.000 0.202 379 Q C 2.191 178.440 176.000 0.415 0.000 0.982 379 Q CA 2.077 58.117 55.803 0.396 0.000 0.838 379 Q CB -0.132 28.767 28.738 0.269 0.000 0.899 379 Q HN 0.632 nan 8.270 nan 0.000 0.423 380 N N 0.088 118.949 118.700 0.270 0.000 2.149 380 N HA -0.154 4.587 4.740 0.002 0.000 0.188 380 N C 1.802 177.432 175.510 0.200 0.000 1.019 380 N CA 1.502 54.681 53.050 0.214 0.000 0.857 380 N CB -0.658 37.915 38.487 0.144 0.000 0.997 380 N HN 0.334 nan 8.380 nan 0.000 0.426 381 C N 0.324 119.731 119.300 0.178 0.000 2.453 381 C HA 0.046 4.507 4.460 0.002 0.000 0.277 381 C C 2.779 177.827 174.990 0.097 0.000 1.262 381 C CA 0.025 59.121 59.018 0.130 0.000 1.718 381 C CB -1.226 26.590 27.740 0.127 0.000 2.031 381 C HN 0.417 nan 8.230 nan 0.000 0.480 382 L N -0.561 120.714 121.223 0.087 0.000 1.989 382 L HA -0.206 4.135 4.340 0.002 0.000 0.211 382 L C 2.818 179.605 176.870 -0.138 0.000 1.071 382 L CA 1.803 56.588 54.840 -0.092 0.000 0.749 382 L CB -0.536 41.366 42.059 -0.262 0.000 0.890 382 L HN 0.570 nan 8.230 nan 0.000 0.431 383 W N -0.203 121.114 121.300 0.028 0.000 2.436 383 W HA -0.117 4.544 4.660 0.002 0.000 0.284 383 W C 2.526 179.055 176.519 0.017 0.000 1.225 383 W CA 1.359 58.717 57.345 0.022 0.000 1.271 383 W CB -0.720 28.754 29.460 0.024 0.000 1.114 383 W HN 0.214 nan 8.180 nan 0.000 0.559 384 T N 1.286 115.953 114.554 0.189 0.000 2.812 384 T HA -0.128 4.223 4.350 0.002 0.000 0.264 384 T C 2.063 176.795 174.700 0.054 0.000 1.042 384 T CA 0.992 63.156 62.100 0.108 0.000 1.140 384 T CB -0.535 68.387 68.868 0.090 0.000 0.870 384 T HN -0.003 nan 8.240 nan 0.000 0.445 385 L N 0.595 121.835 121.223 0.028 0.000 2.012 385 L HA -0.139 4.202 4.340 0.002 0.000 0.210 385 L C 2.905 179.760 176.870 -0.026 0.000 1.073 385 L CA 1.504 56.339 54.840 -0.008 0.000 0.748 385 L CB -0.472 41.567 42.059 -0.032 0.000 0.891 385 L HN 0.162 nan 8.230 nan 0.000 0.431 386 R N 0.147 120.613 120.500 -0.056 0.000 2.083 386 R HA -0.185 4.156 4.340 0.002 0.000 0.237 386 R C 2.061 178.359 176.300 -0.003 0.000 1.137 386 R CA 1.843 57.905 56.100 -0.063 0.000 0.951 386 R CB -0.156 30.059 30.300 -0.141 0.000 0.851 386 R HN 0.388 nan 8.270 nan 0.000 0.434 387 N N 0.457 119.178 118.700 0.034 0.000 2.309 387 N HA -0.111 4.630 4.740 0.002 0.000 0.182 387 N C 1.586 177.111 175.510 0.025 0.000 1.018 387 N CA 0.944 54.020 53.050 0.044 0.000 0.876 387 N CB 0.006 38.531 38.487 0.064 0.000 0.972 387 N HN 0.313 nan 8.380 nan 0.000 0.434 388 L N 0.295 121.528 121.223 0.016 0.000 2.416 388 L HA 0.047 4.388 4.340 0.002 0.000 0.216 388 L C 2.080 178.950 176.870 0.000 0.000 1.098 388 L CA 0.253 55.098 54.840 0.009 0.000 0.840 388 L CB -0.295 41.769 42.059 0.009 0.000 0.981 388 L HN 0.110 nan 8.230 nan 0.000 0.462 389 S N 0.497 116.194 115.700 -0.005 0.000 2.407 389 S HA -0.249 4.222 4.470 0.002 0.000 0.235 389 S C 1.556 176.151 174.600 -0.009 0.000 1.036 389 S CA 1.638 59.832 58.200 -0.011 0.000 1.013 389 S CB -0.636 62.554 63.200 -0.016 0.000 0.820 389 S HN 0.628 nan 8.310 nan 0.000 0.476 390 D N 2.474 122.873 120.400 -0.002 0.000 2.224 390 D HA 0.099 4.740 4.640 0.002 0.000 0.205 390 D C 1.600 177.896 176.300 -0.007 0.000 0.965 390 D CA 1.038 55.036 54.000 -0.003 0.000 0.852 390 D CB -0.602 40.202 40.800 0.005 0.000 0.947 390 D HN 0.582 nan 8.370 nan 0.000 0.494 391 A N -0.280 122.537 122.820 -0.005 0.000 2.251 391 A HA 0.562 4.883 4.320 0.002 0.000 0.209 391 A C 1.835 179.412 177.584 -0.011 0.000 1.187 391 A CA 0.556 52.589 52.037 -0.006 0.000 0.823 391 A CB -0.185 18.814 19.000 -0.002 0.000 0.846 391 A HN 0.334 nan 8.150 nan 0.000 0.486 392 A N -0.635 122.176 122.820 -0.016 0.000 2.538 392 A HA 0.303 4.624 4.320 0.002 0.000 0.269 392 A C 1.569 179.135 177.584 -0.030 0.000 1.231 392 A CA 0.809 52.834 52.037 -0.020 0.000 0.948 392 A CB -0.702 18.286 19.000 -0.020 0.000 1.110 392 A HN 0.436 nan 8.150 nan 0.000 0.529 393 T N -2.466 112.069 114.554 -0.032 0.000 3.118 393 T HA 0.090 4.441 4.350 0.002 0.000 0.260 393 T C 1.264 175.937 174.700 -0.046 0.000 1.139 393 T CA 0.949 63.023 62.100 -0.043 0.000 1.085 393 T CB -0.103 68.736 68.868 -0.047 0.000 0.934 393 T HN 0.392 nan 8.240 nan 0.000 0.518 394 K N 0.105 120.483 120.400 -0.037 0.000 2.355 394 K HA 0.188 4.509 4.320 0.002 0.000 0.198 394 K C 0.491 177.067 176.600 -0.040 0.000 1.039 394 K CA -0.208 56.058 56.287 -0.036 0.000 1.075 394 K CB 0.409 32.896 32.500 -0.021 0.000 0.870 394 K HN 0.322 nan 8.250 nan 0.000 0.540 395 Q N 1.706 121.482 119.800 -0.040 0.000 2.395 395 Q HA 0.009 4.349 4.340 0.002 0.000 0.271 395 Q C 0.140 176.106 176.000 -0.056 0.000 1.026 395 Q CA 0.988 56.767 55.803 -0.040 0.000 0.900 395 Q CB 0.713 29.430 28.738 -0.035 0.000 1.266 395 Q HN 0.258 nan 8.270 nan 0.000 0.430 396 E N -0.567 119.603 120.200 -0.050 0.000 2.518 396 E HA 0.489 4.840 4.350 0.002 0.000 0.248 396 E C 0.235 176.805 176.600 -0.049 0.000 1.028 396 E CA -0.631 55.733 56.400 -0.059 0.000 0.922 396 E CB 0.584 30.252 29.700 -0.053 0.000 1.299 396 E HN 0.775 nan 8.360 nan 0.000 0.457 397 G N 0.760 109.531 108.800 -0.049 0.000 2.221 397 G HA2 -0.234 3.727 3.960 0.002 0.000 0.265 397 G HA3 -0.234 3.727 3.960 0.002 0.000 0.265 397 G C 0.462 175.336 174.900 -0.044 0.000 1.041 397 G CA 0.361 45.436 45.100 -0.042 0.000 0.807 397 G HN 0.242 nan 8.290 nan 0.000 0.502 398 M N -0.817 118.752 119.600 -0.052 0.000 2.383 398 M HA 0.197 4.678 4.480 0.002 0.000 0.247 398 M C 1.807 178.077 176.300 -0.051 0.000 1.117 398 M CA 0.365 55.634 55.300 -0.052 0.000 0.995 398 M CB -0.013 32.551 32.600 -0.059 0.000 1.480 398 M HN 0.325 nan 8.290 nan 0.000 0.485 399 E N 1.128 121.298 120.200 -0.049 0.000 2.049 399 E HA -0.143 4.208 4.350 0.002 0.000 0.198 399 E C 2.148 178.724 176.600 -0.040 0.000 1.007 399 E CA 1.956 58.330 56.400 -0.044 0.000 0.809 399 E CB -0.475 29.202 29.700 -0.038 0.000 0.749 399 E HN 0.593 nan 8.360 nan 0.000 0.450 400 G N 0.671 109.447 108.800 -0.040 0.000 2.402 400 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 400 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 400 G C 1.544 176.419 174.900 -0.041 0.000 1.162 400 G CA 0.790 45.867 45.100 -0.040 0.000 0.777 400 G HN 0.195 nan 8.290 nan 0.000 0.539 401 L N 0.493 121.689 121.223 -0.044 0.000 2.056 401 L HA 0.121 4.462 4.340 0.002 0.000 0.207 401 L C 2.654 179.499 176.870 -0.042 0.000 1.078 401 L CA 1.382 56.196 54.840 -0.044 0.000 0.749 401 L CB -0.456 41.578 42.059 -0.043 0.000 0.901 401 L HN 0.201 nan 8.230 nan 0.000 0.433 402 L N -0.533 120.665 121.223 -0.043 0.000 2.083 402 L HA -0.119 4.222 4.340 0.002 0.000 0.209 402 L C 2.525 179.373 176.870 -0.037 0.000 1.083 402 L CA 1.249 56.064 54.840 -0.042 0.000 0.752 402 L CB -1.380 40.651 42.059 -0.046 0.000 0.899 402 L HN 0.477 nan 8.230 nan 0.000 0.433 403 G N -1.013 107.767 108.800 -0.034 0.000 2.408 403 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 403 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 403 G C 1.584 176.467 174.900 -0.029 0.000 1.150 403 G CA 1.146 46.229 45.100 -0.029 0.000 0.776 403 G HN 0.281 nan 8.290 nan 0.000 0.542 404 T N 1.298 115.834 114.554 -0.031 0.000 2.857 404 T HA 0.045 4.396 4.350 0.002 0.000 0.266 404 T C 2.415 177.095 174.700 -0.034 0.000 1.048 404 T CA 0.540 62.622 62.100 -0.030 0.000 1.139 404 T CB -0.111 68.738 68.868 -0.031 0.000 0.874 404 T HN 0.138 nan 8.240 nan 0.000 0.455 405 L N 0.711 121.910 121.223 -0.039 0.000 2.017 405 L HA -0.081 4.260 4.340 0.002 0.000 0.208 405 L C 2.670 179.515 176.870 -0.042 0.000 1.073 405 L CA 0.871 55.683 54.840 -0.046 0.000 0.745 405 L CB -0.782 41.248 42.059 -0.050 0.000 0.894 405 L HN 0.124 nan 8.230 nan 0.000 0.432 406 V N -0.215 119.677 119.914 -0.036 0.000 2.282 406 V HA -0.372 3.749 4.120 0.002 0.000 0.249 406 V C 2.497 178.572 176.094 -0.031 0.000 1.057 406 V CA 1.974 64.255 62.300 -0.033 0.000 1.032 406 V CB -0.619 31.187 31.823 -0.029 0.000 0.645 406 V HN 0.519 nan 8.190 nan 0.000 0.447 407 Q N -0.661 119.123 119.800 -0.028 0.000 2.079 407 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 407 Q C 2.275 178.260 176.000 -0.024 0.000 0.974 407 Q CA 1.411 57.199 55.803 -0.024 0.000 0.840 407 Q CB -0.267 28.460 28.738 -0.019 0.000 0.898 407 Q HN 0.542 nan 8.270 nan 0.000 0.430 408 L N 0.680 121.886 121.223 -0.029 0.000 2.351 408 L HA -0.205 4.136 4.340 0.002 0.000 0.220 408 L C 2.010 178.860 176.870 -0.034 0.000 1.127 408 L CA 0.616 55.437 54.840 -0.032 0.000 0.786 408 L CB -0.368 41.664 42.059 -0.046 0.000 0.914 408 L HN 0.307 nan 8.230 nan 0.000 0.443 409 L N -0.591 120.611 121.223 -0.034 0.000 2.353 409 L HA -0.111 4.230 4.340 0.002 0.000 0.220 409 L C 2.279 179.135 176.870 -0.023 0.000 1.133 409 L CA 0.964 55.785 54.840 -0.032 0.000 0.798 409 L CB -0.631 41.408 42.059 -0.032 0.000 0.922 409 L HN 0.293 nan 8.230 nan 0.000 0.445 410 G N -1.373 107.415 108.800 -0.021 0.000 3.042 410 G HA2 -0.069 3.892 3.960 0.002 0.000 0.212 410 G HA3 -0.069 3.892 3.960 0.002 0.000 0.212 410 G C 0.743 175.637 174.900 -0.009 0.000 1.166 410 G CA 0.020 45.111 45.100 -0.015 0.000 0.767 410 G HN 0.240 nan 8.290 nan 0.000 0.546 411 S N 0.215 115.909 115.700 -0.009 0.000 2.566 411 S HA 0.044 4.515 4.470 0.002 0.000 0.280 411 S C 1.037 175.639 174.600 0.004 0.000 1.343 411 S CA -0.111 58.088 58.200 -0.001 0.000 1.036 411 S CB 0.684 63.884 63.200 -0.000 0.000 0.866 411 S HN 0.258 nan 8.310 nan 0.000 0.526 412 D N 0.967 121.372 120.400 0.009 0.000 2.348 412 D HA 0.049 4.690 4.640 0.002 0.000 0.211 412 D C -0.001 176.310 176.300 0.020 0.000 0.998 412 D CA 0.325 54.332 54.000 0.012 0.000 0.873 412 D CB -0.120 40.687 40.800 0.011 0.000 0.925 412 D HN 0.574 nan 8.370 nan 0.000 0.524 413 D N 1.214 121.630 120.400 0.027 0.000 2.316 413 D HA 0.041 4.682 4.640 0.002 0.000 0.245 413 D C 1.266 177.595 176.300 0.048 0.000 1.171 413 D CA -0.337 53.689 54.000 0.044 0.000 0.856 413 D CB 1.513 42.350 40.800 0.061 0.000 1.090 413 D HN -0.004 nan 8.370 nan 0.000 0.476 414 I N 4.492 125.093 120.570 0.052 0.000 2.179 414 I HA -0.285 3.885 4.170 0.002 0.000 0.242 414 I C 1.265 177.425 176.117 0.072 0.000 1.088 414 I CA 1.082 62.412 61.300 0.050 0.000 1.357 414 I CB 0.133 38.160 38.000 0.046 0.000 1.051 414 I HN 0.289 nan 8.210 nan 0.000 0.409 415 N N 0.451 119.229 118.700 0.130 0.000 2.381 415 N HA -0.107 4.634 4.740 0.002 0.000 0.182 415 N C 1.745 177.341 175.510 0.144 0.000 1.025 415 N CA 1.210 54.397 53.050 0.229 0.000 0.888 415 N CB -0.307 38.408 38.487 0.380 0.000 0.965 415 N HN 0.316 nan 8.380 nan 0.000 0.438 416 V N 0.327 120.290 119.914 0.081 0.000 2.453 416 V HA -0.097 4.024 4.120 0.002 0.000 0.247 416 V C 2.303 178.344 176.094 -0.087 0.000 1.048 416 V CA 0.853 63.125 62.300 -0.047 0.000 1.049 416 V CB -0.225 31.602 31.823 0.008 0.000 0.672 416 V HN 0.040 nan 8.190 nan 0.000 0.457 417 V N 0.864 120.758 119.914 -0.033 0.000 2.307 417 V HA -0.241 3.880 4.120 0.002 0.000 0.245 417 V C 2.870 178.931 176.094 -0.055 0.000 1.045 417 V CA 2.528 64.805 62.300 -0.039 0.000 1.024 417 V CB -1.198 30.616 31.823 -0.014 0.000 0.651 417 V HN 0.813 nan 8.190 nan 0.000 0.449 418 T N -2.347 112.187 114.554 -0.034 0.000 2.652 418 T HA -0.317 4.034 4.350 0.002 0.000 0.267 418 T C 1.993 176.635 174.700 -0.096 0.000 1.039 418 T CA 1.909 63.990 62.100 -0.032 0.000 1.153 418 T CB -1.202 67.679 68.868 0.022 0.000 0.863 418 T HN 0.419 nan 8.240 nan 0.000 0.428 419 C N 1.978 121.160 119.300 -0.196 0.000 2.393 419 C HA 0.049 4.510 4.460 0.002 0.000 0.276 419 C C 3.447 178.278 174.990 -0.265 0.000 1.215 419 C CA 1.081 59.870 59.018 -0.381 0.000 1.743 419 C CB -1.729 25.515 27.740 -0.826 0.000 2.044 419 C HN 0.757 nan 8.230 nan 0.000 0.464 420 A N -0.161 122.534 122.820 -0.210 0.000 1.940 420 A HA 0.012 4.333 4.320 0.002 0.000 0.219 420 A C 2.370 179.896 177.584 -0.097 0.000 1.176 420 A CA 2.393 54.346 52.037 -0.141 0.000 0.631 420 A CB -1.007 17.930 19.000 -0.105 0.000 0.814 420 A HN 0.781 nan 8.150 nan 0.000 0.446 421 A N -0.444 122.327 122.820 -0.082 0.000 1.858 421 A HA 0.118 4.438 4.320 0.002 0.000 0.216 421 A C 2.478 180.032 177.584 -0.049 0.000 1.190 421 A CA 2.008 54.012 52.037 -0.055 0.000 0.617 421 A CB -1.525 17.449 19.000 -0.043 0.000 0.827 421 A HN 0.773 nan 8.150 nan 0.000 0.443 422 G N 0.148 108.912 108.800 -0.060 0.000 2.491 422 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 422 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 422 G C 1.523 176.400 174.900 -0.037 0.000 1.180 422 G CA 1.292 46.367 45.100 -0.043 0.000 0.774 422 G HN 0.494 nan 8.290 nan 0.000 0.562 423 I N 0.229 120.757 120.570 -0.070 0.000 2.286 423 I HA -0.106 4.065 4.170 0.002 0.000 0.248 423 I C 2.700 178.799 176.117 -0.031 0.000 1.115 423 I CA 0.568 61.833 61.300 -0.058 0.000 1.392 423 I CB -0.188 37.760 38.000 -0.087 0.000 1.065 423 I HN 0.119 nan 8.210 nan 0.000 0.418 424 L N -0.358 120.846 121.223 -0.032 0.000 2.093 424 L HA -0.196 4.145 4.340 0.002 0.000 0.208 424 L C 2.751 179.640 176.870 0.032 0.000 1.085 424 L CA 1.177 56.010 54.840 -0.012 0.000 0.755 424 L CB -0.479 41.566 42.059 -0.023 0.000 0.904 424 L HN 0.229 nan 8.230 nan 0.000 0.435 425 S N 0.186 115.907 115.700 0.035 0.000 2.353 425 S HA -0.218 4.253 4.470 0.002 0.000 0.222 425 S C 1.872 176.599 174.600 0.212 0.000 1.035 425 S CA 1.958 60.219 58.200 0.102 0.000 1.025 425 S CB -0.190 63.039 63.200 0.049 0.000 0.902 425 S HN 0.431 nan 8.310 nan 0.000 0.440 426 N N 1.401 120.162 118.700 0.101 0.000 2.058 426 N HA 0.025 4.766 4.740 0.002 0.000 0.191 426 N C 1.699 177.216 175.510 0.011 0.000 1.037 426 N CA 1.272 54.353 53.050 0.052 0.000 0.848 426 N CB -0.710 37.788 38.487 0.020 0.000 1.021 426 N HN 0.407 nan 8.380 nan 0.000 0.422 427 L N 0.688 121.915 121.223 0.006 0.000 2.456 427 L HA -0.055 4.286 4.340 0.002 0.000 0.224 427 L C 1.536 178.393 176.870 -0.021 0.000 1.148 427 L CA 1.065 55.893 54.840 -0.019 0.000 0.825 427 L CB -0.731 41.312 42.059 -0.028 0.000 0.937 427 L HN 0.318 nan 8.230 nan 0.000 0.450 428 T N -4.837 109.736 114.554 0.031 0.000 3.107 428 T HA 0.059 4.410 4.350 0.002 0.000 0.249 428 T C 0.732 175.382 174.700 -0.084 0.000 1.096 428 T CA -0.390 61.731 62.100 0.036 0.000 1.012 428 T CB -0.788 68.165 68.868 0.140 0.000 0.977 428 T HN 0.145 nan 8.240 nan 0.000 0.527 429 C N 3.469 122.642 119.300 -0.212 0.000 2.663 429 C HA 0.281 4.742 4.460 0.002 0.000 0.398 429 C C 1.298 176.177 174.990 -0.184 0.000 1.356 429 C CA -0.468 58.322 59.018 -0.380 0.000 1.629 429 C CB -1.668 25.895 27.740 -0.296 0.000 2.402 429 C HN 0.728 nan 8.230 nan 0.000 0.598 430 N N 1.020 119.632 118.700 -0.146 0.000 2.887 430 N HA -0.198 4.543 4.740 0.002 0.000 0.219 430 N C 0.075 175.588 175.510 0.005 0.000 0.855 430 N CA 1.470 54.493 53.050 -0.044 0.000 1.164 430 N CB -1.054 37.408 38.487 -0.042 0.000 0.969 430 N HN 0.813 nan 8.380 nan 0.000 0.610 431 N N 1.402 120.078 118.700 -0.039 0.000 2.399 431 N HA 0.025 4.766 4.740 0.002 0.000 0.259 431 N C 1.122 176.578 175.510 -0.089 0.000 1.160 431 N CA -0.058 52.952 53.050 -0.067 0.000 0.946 431 N CB 0.147 38.568 38.487 -0.109 0.000 1.156 431 N HN 0.390 nan 8.380 nan 0.000 0.489 432 Y N 3.490 123.769 120.300 -0.034 0.000 2.352 432 Y HA 0.049 4.600 4.550 0.001 0.000 0.292 432 Y C 2.033 177.896 175.900 -0.061 0.000 1.136 432 Y CA 1.020 59.102 58.100 -0.031 0.000 1.227 432 Y CB -0.061 38.423 38.460 0.041 0.000 0.991 432 Y HN 0.386 nan 8.280 nan 0.000 0.545 433 K N 0.653 120.580 120.400 -0.788 0.000 2.057 433 K HA -0.155 4.166 4.320 0.002 0.000 0.206 433 K C 1.612 178.065 176.600 -0.246 0.000 1.050 433 K CA 1.490 57.470 56.287 -0.511 0.000 0.935 433 K CB -0.109 32.056 32.500 -0.558 0.000 0.715 433 K HN 0.287 nan 8.250 nan 0.000 0.439 434 N N 1.175 119.739 118.700 -0.227 0.000 2.149 434 N HA -0.162 4.579 4.740 0.002 0.000 0.188 434 N C 1.338 176.756 175.510 -0.154 0.000 1.019 434 N CA 1.304 54.263 53.050 -0.152 0.000 0.857 434 N CB -0.044 38.369 38.487 -0.123 0.000 0.997 434 N HN 0.246 nan 8.380 nan 0.000 0.426 435 K N 0.220 120.485 120.400 -0.224 0.000 2.025 435 K HA 0.065 4.386 4.320 0.002 0.000 0.207 435 K C 2.105 178.503 176.600 -0.336 0.000 1.049 435 K CA 0.967 57.031 56.287 -0.371 0.000 0.933 435 K CB -0.115 31.934 32.500 -0.753 0.000 0.714 435 K HN 0.145 nan 8.250 nan 0.000 0.438 436 M N 0.106 119.572 119.600 -0.224 0.000 2.117 436 M HA -0.186 4.295 4.480 0.002 0.000 0.262 436 M C 2.431 178.726 176.300 -0.008 0.000 1.065 436 M CA 1.443 56.738 55.300 -0.009 0.000 1.114 436 M CB -0.276 32.385 32.600 0.102 0.000 1.361 436 M HN 0.162 nan 8.290 nan 0.000 0.408 437 M N 0.428 120.002 119.600 -0.043 0.000 2.086 437 M HA -0.112 4.369 4.480 0.002 0.000 0.261 437 M C 1.882 178.165 176.300 -0.027 0.000 1.067 437 M CA 1.707 56.987 55.300 -0.032 0.000 1.116 437 M CB -0.510 32.061 32.600 -0.049 0.000 1.348 437 M HN 0.013 nan 8.290 nan 0.000 0.407 438 V N -0.540 119.348 119.914 -0.044 0.000 2.392 438 V HA -0.351 3.770 4.120 0.002 0.000 0.249 438 V C 2.477 178.567 176.094 -0.007 0.000 1.059 438 V CA 2.008 64.290 62.300 -0.030 0.000 1.051 438 V CB -0.937 30.864 31.823 -0.037 0.000 0.658 438 V HN 0.697 nan 8.190 nan 0.000 0.455 439 C N -0.879 118.426 119.300 0.009 0.000 2.440 439 C HA -0.148 4.313 4.460 0.002 0.000 0.278 439 C C 2.785 177.801 174.990 0.044 0.000 1.295 439 C CA 0.820 59.870 59.018 0.052 0.000 1.738 439 C CB -0.959 26.853 27.740 0.120 0.000 1.987 439 C HN 0.600 nan 8.230 nan 0.000 0.492 440 Q N 0.456 120.276 119.800 0.033 0.000 2.119 440 Q HA -0.116 4.225 4.340 0.002 0.000 0.201 440 Q C 2.026 178.036 176.000 0.016 0.000 0.972 440 Q CA 1.665 57.485 55.803 0.029 0.000 0.847 440 Q CB -0.152 28.600 28.738 0.025 0.000 0.903 440 Q HN 0.741 nan 8.270 nan 0.000 0.433 441 V N -2.838 117.079 119.914 0.004 0.000 3.636 441 V HA 0.333 4.454 4.120 0.002 0.000 0.279 441 V C 0.863 176.952 176.094 -0.008 0.000 1.263 441 V CA 0.691 62.988 62.300 -0.004 0.000 1.182 441 V CB -0.667 31.149 31.823 -0.012 0.000 0.955 441 V HN 0.392 nan 8.190 nan 0.000 0.443 442 G N -0.413 108.386 108.800 -0.002 0.000 2.204 442 G HA2 -0.156 3.805 3.960 0.002 0.000 0.244 442 G HA3 -0.156 3.805 3.960 0.002 0.000 0.244 442 G C 0.807 175.686 174.900 -0.035 0.000 1.062 442 G CA 0.169 45.258 45.100 -0.019 0.000 0.798 442 G HN 1.159 nan 8.290 nan 0.000 0.496 443 G N -0.039 108.752 108.800 -0.015 0.000 2.422 443 G HA2 0.023 3.984 3.960 0.002 0.000 0.218 443 G HA3 0.023 3.984 3.960 0.002 0.000 0.218 443 G C 1.735 176.625 174.900 -0.016 0.000 1.140 443 G CA 1.394 46.483 45.100 -0.017 0.000 0.775 443 G HN 0.486 nan 8.290 nan 0.000 0.545 444 I N 1.077 121.648 120.570 0.002 0.000 2.142 444 I HA -0.126 4.045 4.170 0.002 0.000 0.240 444 I C 2.469 178.566 176.117 -0.034 0.000 1.078 444 I CA 1.345 62.657 61.300 0.019 0.000 1.343 444 I CB -1.297 36.752 38.000 0.081 0.000 1.046 444 I HN 0.352 nan 8.210 nan 0.000 0.405 445 E N 1.089 121.198 120.200 -0.151 0.000 2.070 445 E HA -0.248 4.103 4.350 0.002 0.000 0.197 445 E C 2.279 178.790 176.600 -0.149 0.000 1.004 445 E CA 1.788 57.992 56.400 -0.326 0.000 0.805 445 E CB 0.015 29.365 29.700 -0.582 0.000 0.744 445 E HN 0.437 nan 8.360 nan 0.000 0.451 446 A N 0.758 123.518 122.820 -0.101 0.000 1.902 446 A HA -0.160 4.161 4.320 0.002 0.000 0.217 446 A C 2.207 179.768 177.584 -0.038 0.000 1.181 446 A CA 1.248 53.249 52.037 -0.060 0.000 0.623 446 A CB -0.605 18.366 19.000 -0.048 0.000 0.818 446 A HN 0.318 nan 8.150 nan 0.000 0.443 447 L N -0.732 120.473 121.223 -0.030 0.000 2.072 447 L HA -0.131 4.210 4.340 0.002 0.000 0.205 447 L C 2.545 179.413 176.870 -0.004 0.000 1.079 447 L CA 0.886 55.716 54.840 -0.016 0.000 0.752 447 L CB -0.491 41.561 42.059 -0.012 0.000 0.906 447 L HN 0.243 nan 8.230 nan 0.000 0.436 448 V N -0.158 119.760 119.914 0.005 0.000 2.255 448 V HA -0.343 3.778 4.120 0.002 0.000 0.247 448 V C 2.668 178.775 176.094 0.022 0.000 1.051 448 V CA 1.963 64.281 62.300 0.030 0.000 1.018 448 V CB -0.672 31.190 31.823 0.065 0.000 0.641 448 V HN 0.439 nan 8.190 nan 0.000 0.445 449 R N -0.256 120.246 120.500 0.003 0.000 2.083 449 R HA -0.185 4.156 4.340 0.002 0.000 0.237 449 R C 2.406 178.705 176.300 -0.002 0.000 1.137 449 R CA 2.207 58.307 56.100 -0.001 0.000 0.951 449 R CB -0.573 29.715 30.300 -0.020 0.000 0.851 449 R HN 0.565 nan 8.270 nan 0.000 0.434 450 T N 0.342 114.891 114.554 -0.008 0.000 2.759 450 T HA -0.109 4.242 4.350 0.002 0.000 0.269 450 T C 1.810 176.509 174.700 -0.001 0.000 1.042 450 T CA 1.373 63.469 62.100 -0.008 0.000 1.140 450 T CB -0.116 68.743 68.868 -0.014 0.000 0.864 450 T HN 0.045 nan 8.240 nan 0.000 0.455 451 V N 1.219 121.136 119.914 0.004 0.000 2.358 451 V HA -0.091 4.030 4.120 0.002 0.000 0.246 451 V C 2.454 178.556 176.094 0.013 0.000 1.047 451 V CA 1.366 63.672 62.300 0.010 0.000 1.035 451 V CB -0.625 31.208 31.823 0.016 0.000 0.658 451 V HN 0.417 nan 8.190 nan 0.000 0.452 452 L N -0.298 120.934 121.223 0.016 0.000 2.012 452 L HA -0.212 4.129 4.340 0.002 0.000 0.210 452 L C 2.736 179.610 176.870 0.007 0.000 1.073 452 L CA 2.056 56.905 54.840 0.015 0.000 0.748 452 L CB -0.614 41.456 42.059 0.017 0.000 0.891 452 L HN 0.253 nan 8.230 nan 0.000 0.431 453 R N 0.230 120.732 120.500 0.004 0.000 2.081 453 R HA -0.183 4.158 4.340 0.002 0.000 0.235 453 R C 2.220 178.522 176.300 0.003 0.000 1.131 453 R CA 1.498 57.599 56.100 0.001 0.000 0.960 453 R CB -0.248 30.051 30.300 -0.001 0.000 0.856 453 R HN 0.356 nan 8.270 nan 0.000 0.436 454 A N 0.239 123.062 122.820 0.004 0.000 2.066 454 A HA 0.123 4.444 4.320 0.002 0.000 0.218 454 A C 1.474 179.062 177.584 0.007 0.000 1.157 454 A CA 1.251 53.291 52.037 0.005 0.000 0.670 454 A CB -0.782 18.221 19.000 0.004 0.000 0.804 454 A HN 0.686 nan 8.150 nan 0.000 0.453 455 G N -0.042 108.762 108.800 0.008 0.000 2.651 455 G HA2 -0.410 3.550 3.960 0.002 0.000 0.315 455 G HA3 -0.410 3.550 3.960 0.002 0.000 0.315 455 G C 0.513 175.420 174.900 0.012 0.000 1.258 455 G CA 0.616 45.722 45.100 0.009 0.000 1.002 455 G HN 0.334 nan 8.290 nan 0.000 0.551 456 D N 1.762 122.170 120.400 0.012 0.000 2.378 456 D HA 0.021 4.662 4.640 0.002 0.000 0.227 456 D C 1.508 177.815 176.300 0.011 0.000 1.012 456 D CA 0.376 54.386 54.000 0.017 0.000 0.905 456 D CB -0.093 40.719 40.800 0.020 0.000 0.895 456 D HN 0.372 nan 8.370 nan 0.000 0.532 457 R N 1.282 121.786 120.500 0.006 0.000 2.387 457 R HA 0.088 4.429 4.340 0.002 0.000 0.321 457 R C 0.884 177.181 176.300 -0.005 0.000 1.174 457 R CA 0.124 56.225 56.100 0.001 0.000 1.002 457 R CB 0.276 30.579 30.300 0.005 0.000 1.028 457 R HN 0.218 nan 8.270 nan 0.000 0.482 458 E N 1.416 121.605 120.200 -0.019 0.000 2.299 458 E HA -0.140 4.210 4.350 0.002 0.000 0.193 458 E C 0.945 177.533 176.600 -0.020 0.000 0.998 458 E CA 0.706 57.091 56.400 -0.025 0.000 0.851 458 E CB 0.207 29.873 29.700 -0.058 0.000 0.795 458 E HN 0.611 nan 8.360 nan 0.000 0.492 459 D N 0.793 121.183 120.400 -0.017 0.000 2.309 459 D HA -0.170 4.471 4.640 0.002 0.000 0.212 459 D C 1.615 177.916 176.300 0.003 0.000 0.968 459 D CA 0.883 54.882 54.000 -0.001 0.000 0.882 459 D CB -0.081 40.726 40.800 0.012 0.000 0.918 459 D HN 0.312 nan 8.370 nan 0.000 0.503 460 I N 0.504 121.074 120.570 -0.000 0.000 2.947 460 I HA -0.106 4.065 4.170 0.002 0.000 0.263 460 I C 2.476 178.590 176.117 -0.005 0.000 1.130 460 I CA 1.025 62.324 61.300 -0.003 0.000 1.448 460 I CB -0.133 37.867 38.000 -0.000 0.000 1.222 460 I HN 0.010 nan 8.210 nan 0.000 0.453 461 T N -1.665 112.887 114.554 -0.002 0.000 2.915 461 T HA -0.154 4.197 4.350 0.002 0.000 0.269 461 T C 1.644 176.343 174.700 -0.002 0.000 1.071 461 T CA 1.241 63.341 62.100 0.000 0.000 1.132 461 T CB -0.229 68.644 68.868 0.008 0.000 0.878 461 T HN 0.342 nan 8.240 nan 0.000 0.479 462 E N 1.852 122.051 120.200 -0.001 0.000 2.028 462 E HA -0.056 4.295 4.350 0.002 0.000 0.191 462 E C -0.384 176.209 176.600 -0.011 0.000 0.988 462 E CA 0.977 57.379 56.400 0.002 0.000 0.799 462 E CB -0.508 29.199 29.700 0.011 0.000 0.755 462 E HN 0.426 nan 8.360 nan 0.000 0.447 463 P HA -0.144 nan 4.420 nan 0.000 0.216 463 P C 0.973 178.245 177.300 -0.046 0.000 1.150 463 P CA 1.807 64.893 63.100 -0.024 0.000 0.837 463 P CB -0.037 31.653 31.700 -0.017 0.000 0.786 464 A N -0.164 122.635 122.820 -0.036 0.000 1.930 464 A HA -0.077 4.244 4.320 0.002 0.000 0.215 464 A C 2.259 179.814 177.584 -0.048 0.000 1.176 464 A CA 0.939 52.953 52.037 -0.038 0.000 0.632 464 A CB -1.199 17.787 19.000 -0.023 0.000 0.819 464 A HN 0.009 nan 8.150 nan 0.000 0.445 465 I N 0.007 120.554 120.570 -0.040 0.000 2.226 465 I HA -0.248 3.923 4.170 0.002 0.000 0.245 465 I C 2.527 178.587 176.117 -0.095 0.000 1.100 465 I CA 0.988 62.264 61.300 -0.041 0.000 1.374 465 I CB -1.507 36.486 38.000 -0.012 0.000 1.057 465 I HN 0.364 nan 8.210 nan 0.000 0.413 466 C N 0.793 120.012 119.300 -0.135 0.000 2.432 466 C HA -0.132 4.329 4.460 0.002 0.000 0.277 466 C C 3.153 177.786 174.990 -0.595 0.000 1.249 466 C CA 0.971 59.810 59.018 -0.298 0.000 1.725 466 C CB -1.245 26.369 27.740 -0.210 0.000 2.028 466 C HN 0.597 nan 8.230 nan 0.000 0.477 467 A N 0.182 122.790 122.820 -0.352 0.000 1.902 467 A HA -0.123 4.198 4.320 0.002 0.000 0.217 467 A C 2.119 179.616 177.584 -0.145 0.000 1.181 467 A CA 1.464 53.355 52.037 -0.243 0.000 0.623 467 A CB -0.667 18.289 19.000 -0.073 0.000 0.818 467 A HN 0.621 nan 8.150 nan 0.000 0.443 468 L N -1.015 120.148 121.223 -0.100 0.000 2.079 468 L HA -0.218 4.123 4.340 0.002 0.000 0.210 468 L C 2.844 179.706 176.870 -0.014 0.000 1.081 468 L CA 1.849 56.672 54.840 -0.029 0.000 0.752 468 L CB -0.402 41.650 42.059 -0.012 0.000 0.896 468 L HN 0.506 nan 8.230 nan 0.000 0.433 469 R N -0.497 119.957 120.500 -0.077 0.000 2.062 469 R HA -0.147 4.194 4.340 0.002 0.000 0.229 469 R C 2.251 178.600 176.300 0.081 0.000 1.128 469 R CA 1.527 57.618 56.100 -0.016 0.000 0.960 469 R CB -0.346 29.930 30.300 -0.040 0.000 0.855 469 R HN 0.475 nan 8.270 nan 0.000 0.432 470 H N 0.232 119.333 119.070 0.053 0.000 2.353 470 H HA -0.141 4.416 4.556 0.002 0.000 0.298 470 H C 2.014 177.396 175.328 0.091 0.000 1.103 470 H CA 1.510 57.593 56.048 0.057 0.000 1.293 470 H CB -0.066 29.713 29.762 0.028 0.000 1.372 470 H HN 0.198 nan 8.280 nan 0.000 0.501 471 L N 0.643 121.979 121.223 0.190 0.000 2.552 471 L HA -0.034 4.307 4.340 0.002 0.000 0.227 471 L C 1.671 178.725 176.870 0.306 0.000 1.146 471 L CA 0.960 55.929 54.840 0.215 0.000 0.858 471 L CB -0.009 42.128 42.059 0.130 0.000 0.969 471 L HN 0.388 nan 8.230 nan 0.000 0.451 472 T N -4.305 110.360 114.554 0.185 0.000 3.176 472 T HA 0.243 4.594 4.350 0.002 0.000 0.263 472 T C 0.406 175.157 174.700 0.084 0.000 1.021 472 T CA -0.024 62.145 62.100 0.114 0.000 0.905 472 T CB -0.029 68.882 68.868 0.072 0.000 1.057 472 T HN 0.218 nan 8.240 nan 0.000 0.558 473 S N 0.472 116.256 115.700 0.140 0.000 2.570 473 S HA 0.637 5.108 4.470 0.002 0.000 0.270 473 S C -0.442 174.253 174.600 0.159 0.000 1.149 473 S CA -1.187 57.070 58.200 0.095 0.000 0.837 473 S CB 1.616 64.866 63.200 0.084 0.000 1.124 473 S HN 0.293 nan 8.310 nan 0.000 0.465 474 R N 0.418 120.964 120.500 0.078 0.000 3.418 474 R HA -0.185 4.156 4.340 0.002 0.000 0.274 474 R C -0.622 175.796 176.300 0.196 0.000 1.108 474 R CA 1.481 57.641 56.100 0.099 0.000 0.741 474 R CB -2.910 27.451 30.300 0.101 0.000 1.223 474 R HN 1.108 nan 8.270 nan 0.000 0.434 475 H N -4.800 114.294 119.070 0.041 0.000 3.003 475 H HA 0.165 4.722 4.556 0.002 0.000 0.327 475 H C 0.475 175.820 175.328 0.029 0.000 1.353 475 H CA -0.525 55.555 56.048 0.054 0.000 1.142 475 H CB 0.775 30.616 29.762 0.133 0.000 1.864 475 H HN -0.034 nan 8.280 nan 0.000 0.529 476 Q N -0.029 119.807 119.800 0.060 0.000 2.234 476 Q HA -0.140 4.201 4.340 0.002 0.000 0.206 476 Q C 0.083 176.038 176.000 -0.074 0.000 0.980 476 Q CA 2.057 57.853 55.803 -0.011 0.000 0.869 476 Q CB 0.110 28.881 28.738 0.055 0.000 0.912 476 Q HN 0.804 nan 8.270 nan 0.000 0.436 477 E N -0.931 119.198 120.200 -0.119 0.000 2.499 477 E HA 0.176 4.527 4.350 0.002 0.000 0.199 477 E C 1.038 177.428 176.600 -0.350 0.000 1.016 477 E CA 0.184 56.519 56.400 -0.108 0.000 0.933 477 E CB 0.653 30.447 29.700 0.156 0.000 1.050 477 E HN 0.396 nan 8.360 nan 0.000 0.462 478 A N 1.361 123.740 122.820 -0.734 0.000 1.933 478 A HA -0.215 4.106 4.320 0.002 0.000 0.218 478 A C 1.968 179.452 177.584 -0.167 0.000 1.175 478 A CA 1.209 52.949 52.037 -0.496 0.000 0.628 478 A CB -0.117 18.641 19.000 -0.402 0.000 0.814 478 A HN 0.172 nan 8.150 nan 0.000 0.444 479 E N -0.872 119.247 120.200 -0.136 0.000 2.072 479 E HA -0.176 4.175 4.350 0.002 0.000 0.191 479 E C 2.055 178.628 176.600 -0.046 0.000 0.985 479 E CA 1.121 57.477 56.400 -0.072 0.000 0.801 479 E CB -0.288 29.373 29.700 -0.065 0.000 0.750 479 E HN 0.716 nan 8.360 nan 0.000 0.452 480 M N 0.852 120.429 119.600 -0.039 0.000 2.108 480 M HA -0.192 4.288 4.480 0.002 0.000 0.261 480 M C 2.227 178.538 176.300 0.017 0.000 1.066 480 M CA 1.822 57.119 55.300 -0.006 0.000 1.107 480 M CB -0.141 32.467 32.600 0.014 0.000 1.356 480 M HN 0.102 nan 8.290 nan 0.000 0.406 481 A N 0.020 122.858 122.820 0.030 0.000 1.929 481 A HA -0.193 4.128 4.320 0.002 0.000 0.216 481 A C 1.834 179.445 177.584 0.045 0.000 1.176 481 A CA 1.555 53.633 52.037 0.067 0.000 0.628 481 A CB -0.671 18.400 19.000 0.118 0.000 0.816 481 A HN 0.715 nan 8.150 nan 0.000 0.444 482 Q N -0.108 119.702 119.800 0.017 0.000 2.096 482 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 482 Q C 1.860 177.856 176.000 -0.007 0.000 0.982 482 Q CA 1.555 57.363 55.803 0.007 0.000 0.850 482 Q CB -0.197 28.537 28.738 -0.007 0.000 0.901 482 Q HN 0.616 nan 8.270 nan 0.000 0.422 483 N N -0.046 118.642 118.700 -0.021 0.000 2.216 483 N HA -0.062 4.679 4.740 0.002 0.000 0.183 483 N C 1.629 177.105 175.510 -0.056 0.000 1.017 483 N CA 1.105 54.127 53.050 -0.047 0.000 0.861 483 N CB -0.053 38.402 38.487 -0.054 0.000 0.986 483 N HN 0.225 nan 8.380 nan 0.000 0.428 484 A N 0.873 123.689 122.820 -0.006 0.000 1.933 484 A HA -0.074 4.247 4.320 0.002 0.000 0.218 484 A C 2.483 180.109 177.584 0.070 0.000 1.175 484 A CA 1.091 53.148 52.037 0.034 0.000 0.628 484 A CB -0.687 18.419 19.000 0.176 0.000 0.814 484 A HN 0.091 nan 8.150 nan 0.000 0.444 485 V N 0.036 119.991 119.914 0.068 0.000 2.332 485 V HA -0.274 3.847 4.120 0.002 0.000 0.248 485 V C 2.643 178.741 176.094 0.007 0.000 1.055 485 V CA 2.347 64.688 62.300 0.069 0.000 1.038 485 V CB -0.817 31.036 31.823 0.050 0.000 0.651 485 V HN 0.659 nan 8.190 nan 0.000 0.450 486 R N -0.180 120.288 120.500 -0.054 0.000 2.066 486 R HA -0.096 4.245 4.340 0.002 0.000 0.232 486 R C 2.307 178.459 176.300 -0.247 0.000 1.131 486 R CA 1.484 57.512 56.100 -0.121 0.000 0.955 486 R CB -0.266 29.965 30.300 -0.114 0.000 0.851 486 R HN 0.452 nan 8.270 nan 0.000 0.432 487 L N -0.162 120.886 121.223 -0.291 0.000 2.131 487 L HA -0.174 4.167 4.340 0.002 0.000 0.210 487 L C 1.408 177.959 176.870 -0.531 0.000 1.092 487 L CA 0.995 55.558 54.840 -0.460 0.000 0.759 487 L CB -0.396 41.347 42.059 -0.526 0.000 0.903 487 L HN 0.338 nan 8.230 nan 0.000 0.435 488 H N -1.406 117.624 119.070 -0.066 0.000 2.537 488 H HA 0.111 4.668 4.556 0.002 0.000 0.295 488 H C -0.218 175.256 175.328 0.243 0.000 1.054 488 H CA -0.317 55.796 56.048 0.109 0.000 1.156 488 H CB -0.123 29.694 29.762 0.092 0.000 1.468 488 H HN 0.284 nan 8.280 nan 0.000 0.551 489 Y N -0.782 119.554 120.300 0.060 0.000 4.272 489 Y HA -0.263 4.288 4.550 0.002 0.000 0.232 489 Y C 1.945 177.873 175.900 0.047 0.000 1.149 489 Y CA 0.426 58.551 58.100 0.042 0.000 1.961 489 Y CB -1.674 36.810 38.460 0.039 0.000 1.611 489 Y HN 0.420 nan 8.280 nan 0.000 0.682 490 G N -0.249 108.629 108.800 0.130 0.000 2.511 490 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 490 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 490 G C 1.441 176.383 174.900 0.071 0.000 1.133 490 G CA 0.838 45.999 45.100 0.101 0.000 0.792 490 G HN 0.461 nan 8.290 nan 0.000 0.539 491 L N 0.630 121.882 121.223 0.048 0.000 2.046 491 L HA -0.043 4.298 4.340 0.002 0.000 0.208 491 L C -0.025 176.876 176.870 0.052 0.000 1.077 491 L CA 1.160 56.023 54.840 0.039 0.000 0.747 491 L CB -1.112 40.957 42.059 0.017 0.000 0.896 491 L HN 0.172 nan 8.230 nan 0.000 0.432 492 P HA -0.113 nan 4.420 nan 0.000 0.217 492 P C 1.951 179.284 177.300 0.054 0.000 1.151 492 P CA 0.882 64.016 63.100 0.058 0.000 0.828 492 P CB 0.123 31.862 31.700 0.065 0.000 0.788 493 V N -0.321 119.629 119.914 0.060 0.000 2.358 493 V HA -0.183 3.938 4.120 0.002 0.000 0.246 493 V C 2.158 178.284 176.094 0.053 0.000 1.047 493 V CA 1.707 64.038 62.300 0.051 0.000 1.035 493 V CB -0.864 30.988 31.823 0.049 0.000 0.658 493 V HN -0.113 nan 8.190 nan 0.000 0.452 494 V N -0.160 119.787 119.914 0.056 0.000 2.233 494 V HA -0.248 3.873 4.120 0.002 0.000 0.247 494 V C 2.485 178.618 176.094 0.066 0.000 1.050 494 V CA 2.383 64.715 62.300 0.054 0.000 1.010 494 V CB -0.671 31.182 31.823 0.050 0.000 0.637 494 V HN 0.438 nan 8.190 nan 0.000 0.444 495 V N 0.065 120.023 119.914 0.074 0.000 2.392 495 V HA -0.318 3.803 4.120 0.002 0.000 0.249 495 V C 2.456 178.645 176.094 0.159 0.000 1.059 495 V CA 2.391 64.751 62.300 0.099 0.000 1.051 495 V CB -0.774 31.105 31.823 0.094 0.000 0.658 495 V HN 0.597 nan 8.190 nan 0.000 0.455 496 K N 0.079 120.551 120.400 0.120 0.000 2.103 496 K HA -0.168 4.153 4.320 0.002 0.000 0.207 496 K C 1.984 178.685 176.600 0.169 0.000 1.048 496 K CA 1.521 57.880 56.287 0.119 0.000 0.930 496 K CB -0.213 32.303 32.500 0.026 0.000 0.716 496 K HN 0.440 nan 8.250 nan 0.000 0.444 497 L N 1.156 122.442 121.223 0.106 0.000 2.456 497 L HA -0.111 4.230 4.340 0.002 0.000 0.224 497 L C 1.991 178.896 176.870 0.058 0.000 1.148 497 L CA 0.374 55.259 54.840 0.075 0.000 0.825 497 L CB -0.262 41.827 42.059 0.050 0.000 0.937 497 L HN 0.248 nan 8.230 nan 0.000 0.450 498 L N -1.226 120.040 121.223 0.071 0.000 2.456 498 L HA -0.099 4.242 4.340 0.002 0.000 0.224 498 L C 0.672 177.438 176.870 -0.175 0.000 1.148 498 L CA 0.322 55.133 54.840 -0.049 0.000 0.825 498 L CB -0.492 41.517 42.059 -0.082 0.000 0.937 498 L HN 0.315 nan 8.230 nan 0.000 0.450 499 H N -1.417 117.625 119.070 -0.047 0.000 2.508 499 H HA 0.305 4.862 4.556 0.002 0.000 0.344 499 H C -2.116 173.159 175.328 -0.089 0.000 1.192 499 H CA -2.078 53.931 56.048 -0.065 0.000 1.290 499 H CB 0.077 29.816 29.762 -0.038 0.000 1.571 499 H HN -0.217 nan 8.280 nan 0.000 0.555 500 P HA 0.009 nan 4.420 nan 0.000 0.267 500 P C -1.977 175.328 177.300 0.008 0.000 1.200 500 P CA -0.919 62.157 63.100 -0.041 0.000 0.772 500 P CB 0.165 31.832 31.700 -0.055 0.000 0.855 501 P HA 0.130 nan 4.420 nan 0.000 0.249 501 P C -0.420 176.890 177.300 0.016 0.000 1.544 501 P CA 0.143 63.235 63.100 -0.014 0.000 0.932 501 P CB 0.030 31.754 31.700 0.039 0.000 1.524 502 S N 0.605 116.300 115.700 -0.009 0.000 2.560 502 S HA 0.104 4.575 4.470 0.002 0.000 0.284 502 S C 0.293 174.863 174.600 -0.050 0.000 1.327 502 S CA 0.075 58.295 58.200 0.035 0.000 1.055 502 S CB -0.027 63.162 63.200 -0.019 0.000 0.868 502 S HN 0.300 nan 8.310 nan 0.000 0.506 503 H N 0.315 119.300 119.070 -0.142 0.000 2.499 503 H HA 0.266 4.823 4.556 0.002 0.000 0.352 503 H C 0.535 175.773 175.328 -0.149 0.000 1.237 503 H CA -1.092 54.847 56.048 -0.182 0.000 1.343 503 H CB 0.194 29.928 29.762 -0.047 0.000 1.578 503 H HN 0.782 nan 8.280 nan 0.000 0.577 504 W N 0.551 121.928 121.300 0.130 0.000 2.321 504 W HA -0.124 4.537 4.660 0.001 0.000 0.306 504 W C -0.683 175.878 176.519 0.069 0.000 1.217 504 W CA 1.047 58.435 57.345 0.073 0.000 1.257 504 W CB -1.441 28.051 29.460 0.054 0.000 1.145 504 W HN 0.607 nan 8.180 nan 0.000 0.509 505 P HA -0.208 nan 4.420 nan 0.000 0.215 505 P C 1.708 179.091 177.300 0.138 0.000 1.153 505 P CA 1.330 64.543 63.100 0.188 0.000 0.853 505 P CB -0.285 31.497 31.700 0.136 0.000 0.788 506 L N -0.648 120.643 121.223 0.114 0.000 2.056 506 L HA -0.098 4.243 4.340 0.002 0.000 0.207 506 L C 2.114 179.031 176.870 0.078 0.000 1.078 506 L CA 1.715 56.599 54.840 0.074 0.000 0.749 506 L CB -1.242 40.849 42.059 0.053 0.000 0.901 506 L HN -0.119 nan 8.230 nan 0.000 0.433 507 I N -0.568 120.058 120.570 0.093 0.000 2.286 507 I HA -0.301 3.870 4.170 0.002 0.000 0.248 507 I C 2.532 178.742 176.117 0.155 0.000 1.115 507 I CA 1.348 62.707 61.300 0.099 0.000 1.392 507 I CB -0.454 37.586 38.000 0.068 0.000 1.065 507 I HN 0.324 nan 8.210 nan 0.000 0.418 508 K N 1.538 122.058 120.400 0.200 0.000 1.991 508 K HA -0.235 4.086 4.320 0.002 0.000 0.212 508 K C 2.253 178.916 176.600 0.105 0.000 1.049 508 K CA 1.884 58.266 56.287 0.159 0.000 0.932 508 K CB -0.207 32.384 32.500 0.152 0.000 0.717 508 K HN 0.279 nan 8.250 nan 0.000 0.441 509 A N 0.322 123.194 122.820 0.086 0.000 1.940 509 A HA -0.157 4.164 4.320 0.002 0.000 0.219 509 A C 2.177 179.788 177.584 0.045 0.000 1.176 509 A CA 2.283 54.352 52.037 0.053 0.000 0.631 509 A CB -0.993 18.026 19.000 0.031 0.000 0.814 509 A HN 0.506 nan 8.150 nan 0.000 0.446 510 T N -0.526 114.060 114.554 0.053 0.000 2.737 510 T HA -0.089 4.262 4.350 0.002 0.000 0.265 510 T C 1.885 176.616 174.700 0.053 0.000 1.038 510 T CA 1.414 63.542 62.100 0.047 0.000 1.144 510 T CB -0.476 68.420 68.868 0.047 0.000 0.866 510 T HN 0.139 nan 8.240 nan 0.000 0.434 511 V N 1.671 121.624 119.914 0.066 0.000 2.332 511 V HA -0.163 3.958 4.120 0.002 0.000 0.248 511 V C 2.881 179.010 176.094 0.059 0.000 1.055 511 V CA 2.062 64.401 62.300 0.066 0.000 1.038 511 V CB -1.421 30.453 31.823 0.085 0.000 0.651 511 V HN 0.623 nan 8.190 nan 0.000 0.450 512 G N -0.146 108.691 108.800 0.061 0.000 2.469 512 G HA2 -0.292 3.668 3.960 0.002 0.000 0.219 512 G HA3 -0.292 3.668 3.960 0.002 0.000 0.219 512 G C 1.570 176.499 174.900 0.049 0.000 1.150 512 G CA 1.306 46.439 45.100 0.056 0.000 0.763 512 G HN 0.458 nan 8.290 nan 0.000 0.561 513 L N 0.895 122.143 121.223 0.041 0.000 2.017 513 L HA 0.069 4.410 4.340 0.002 0.000 0.208 513 L C 2.681 179.575 176.870 0.039 0.000 1.073 513 L CA 1.363 56.224 54.840 0.035 0.000 0.745 513 L CB -0.563 41.511 42.059 0.026 0.000 0.894 513 L HN 0.282 nan 8.230 nan 0.000 0.432 514 I N -0.499 120.096 120.570 0.041 0.000 2.264 514 I HA -0.288 3.883 4.170 0.002 0.000 0.248 514 I C 2.723 178.862 176.117 0.038 0.000 1.111 514 I CA 1.130 62.455 61.300 0.042 0.000 1.382 514 I CB -0.561 37.466 38.000 0.045 0.000 1.060 514 I HN 0.395 nan 8.210 nan 0.000 0.418 515 R N 1.697 122.218 120.500 0.035 0.000 2.082 515 R HA -0.211 4.130 4.340 0.002 0.000 0.234 515 R C 1.881 178.195 176.300 0.022 0.000 1.136 515 R CA 2.164 58.278 56.100 0.024 0.000 0.935 515 R CB -0.701 29.616 30.300 0.028 0.000 0.842 515 R HN 0.378 nan 8.270 nan 0.000 0.430 516 N N 1.091 119.810 118.700 0.032 0.000 2.166 516 N HA -0.140 4.601 4.740 0.002 0.000 0.186 516 N C 1.982 177.511 175.510 0.032 0.000 1.019 516 N CA 1.148 54.218 53.050 0.032 0.000 0.856 516 N CB -0.447 38.067 38.487 0.045 0.000 0.993 516 N HN 0.273 nan 8.380 nan 0.000 0.426 517 L N 0.503 121.749 121.223 0.037 0.000 2.079 517 L HA -0.117 4.224 4.340 0.002 0.000 0.210 517 L C 2.182 179.085 176.870 0.056 0.000 1.081 517 L CA 1.125 55.988 54.840 0.038 0.000 0.752 517 L CB -0.480 41.602 42.059 0.039 0.000 0.896 517 L HN 0.146 nan 8.230 nan 0.000 0.433 518 A N -0.191 122.670 122.820 0.068 0.000 2.119 518 A HA -0.050 4.271 4.320 0.002 0.000 0.217 518 A C 2.179 179.868 177.584 0.176 0.000 1.153 518 A CA 0.737 52.849 52.037 0.125 0.000 0.692 518 A CB -0.475 18.551 19.000 0.043 0.000 0.799 518 A HN 0.383 nan 8.150 nan 0.000 0.458 519 L N -0.881 120.393 121.223 0.085 0.000 2.191 519 L HA -0.130 4.211 4.340 0.002 0.000 0.212 519 L C 1.492 178.403 176.870 0.068 0.000 1.103 519 L CA 0.252 55.135 54.840 0.072 0.000 0.769 519 L CB -0.725 41.345 42.059 0.018 0.000 0.908 519 L HN 0.507 nan 8.230 nan 0.000 0.438 520 C N 1.744 121.056 119.300 0.020 0.000 2.442 520 C HA 0.217 4.678 4.460 0.002 0.000 0.362 520 C C -0.551 174.281 174.990 -0.264 0.000 1.242 520 C CA -1.758 57.215 59.018 -0.076 0.000 1.741 520 C CB 0.332 28.035 27.740 -0.062 0.000 2.378 520 C HN 0.116 nan 8.230 nan 0.000 0.549 521 P HA -0.126 nan 4.420 nan 0.000 0.216 521 P C 1.378 178.305 177.300 -0.621 0.000 1.150 521 P CA 2.203 64.775 63.100 -0.879 0.000 0.843 521 P CB 0.048 31.529 31.700 -0.364 0.000 0.787 522 A N -1.054 121.588 122.820 -0.297 0.000 2.216 522 A HA -0.140 4.181 4.320 0.002 0.000 0.214 522 A C 1.819 179.323 177.584 -0.132 0.000 1.160 522 A CA 1.371 53.304 52.037 -0.174 0.000 0.725 522 A CB -1.014 17.914 19.000 -0.119 0.000 0.784 522 A HN 0.143 nan 8.150 nan 0.000 0.472 523 N N -0.958 117.655 118.700 -0.145 0.000 2.325 523 N HA 0.055 4.796 4.740 0.002 0.000 0.182 523 N C 1.118 176.676 175.510 0.081 0.000 1.088 523 N CA 0.445 53.480 53.050 -0.026 0.000 0.879 523 N CB -0.374 38.117 38.487 0.008 0.000 0.983 523 N HN 0.752 nan 8.380 nan 0.000 0.471 524 H N 0.386 119.457 119.070 0.002 0.000 2.290 524 H HA -0.042 4.515 4.556 0.002 0.000 0.298 524 H C 1.874 177.216 175.328 0.024 0.000 1.087 524 H CA 1.404 57.460 56.048 0.014 0.000 1.291 524 H CB 0.258 30.032 29.762 0.021 0.000 1.369 524 H HN 0.210 nan 8.280 nan 0.000 0.492 525 A N 1.130 124.035 122.820 0.143 0.000 1.872 525 A HA -0.050 4.271 4.320 0.002 0.000 0.214 525 A C -0.237 177.374 177.584 0.047 0.000 1.187 525 A CA 0.957 53.043 52.037 0.082 0.000 0.614 525 A CB -1.162 17.866 19.000 0.047 0.000 0.826 525 A HN 0.274 nan 8.150 nan 0.000 0.442 526 P HA -0.137 nan 4.420 nan 0.000 0.215 526 P C 1.513 178.831 177.300 0.029 0.000 1.153 526 P CA 0.865 63.973 63.100 0.013 0.000 0.853 526 P CB -0.155 31.539 31.700 -0.010 0.000 0.788 527 L N -0.928 120.322 121.223 0.045 0.000 2.042 527 L HA -0.191 4.150 4.340 0.002 0.000 0.210 527 L C 2.824 179.726 176.870 0.053 0.000 1.076 527 L CA 1.552 56.424 54.840 0.053 0.000 0.749 527 L CB -0.610 41.489 42.059 0.066 0.000 0.893 527 L HN -0.091 nan 8.230 nan 0.000 0.432 528 R N 0.415 120.950 120.500 0.058 0.000 2.091 528 R HA -0.225 4.116 4.340 0.002 0.000 0.238 528 R C 2.095 178.420 176.300 0.042 0.000 1.136 528 R CA 1.802 57.933 56.100 0.052 0.000 0.959 528 R CB -0.066 30.270 30.300 0.060 0.000 0.856 528 R HN 0.311 nan 8.270 nan 0.000 0.437 529 E N -0.059 120.162 120.200 0.034 0.000 2.110 529 E HA -0.164 4.187 4.350 0.002 0.000 0.193 529 E C 1.941 178.559 176.600 0.030 0.000 0.988 529 E CA 1.044 57.459 56.400 0.025 0.000 0.804 529 E CB 0.128 29.837 29.700 0.015 0.000 0.745 529 E HN 0.273 nan 8.360 nan 0.000 0.458 530 Q N -0.794 119.028 119.800 0.037 0.000 2.500 530 Q HA -0.007 4.334 4.340 0.002 0.000 0.213 530 Q C 1.030 177.064 176.000 0.057 0.000 0.974 530 Q CA 1.026 56.855 55.803 0.044 0.000 0.918 530 Q CB 0.338 29.106 28.738 0.049 0.000 0.980 530 Q HN 0.418 nan 8.270 nan 0.000 0.505 531 G N -0.066 108.768 108.800 0.056 0.000 2.160 531 G HA2 -0.332 3.629 3.960 0.002 0.000 0.244 531 G HA3 -0.332 3.629 3.960 0.002 0.000 0.244 531 G C 0.999 175.945 174.900 0.076 0.000 1.022 531 G CA 0.724 45.864 45.100 0.066 0.000 0.741 531 G HN 0.487 nan 8.290 nan 0.000 0.508 532 A N -0.302 122.558 122.820 0.067 0.000 1.917 532 A HA 0.036 4.357 4.320 0.002 0.000 0.219 532 A C 2.399 180.015 177.584 0.053 0.000 1.182 532 A CA 2.006 54.080 52.037 0.062 0.000 0.633 532 A CB -0.306 18.727 19.000 0.056 0.000 0.819 532 A HN 0.847 nan 8.150 nan 0.000 0.448 533 I N -0.073 120.528 120.570 0.052 0.000 2.133 533 I HA -0.149 4.022 4.170 0.002 0.000 0.238 533 I C -0.491 175.655 176.117 0.048 0.000 1.074 533 I CA 1.458 62.789 61.300 0.052 0.000 1.342 533 I CB -1.175 36.855 38.000 0.051 0.000 1.053 533 I HN 0.212 nan 8.210 nan 0.000 0.404 534 P HA -0.200 nan 4.420 nan 0.000 0.216 534 P C 1.466 178.783 177.300 0.027 0.000 1.153 534 P CA 1.445 64.566 63.100 0.035 0.000 0.858 534 P CB -0.075 31.649 31.700 0.040 0.000 0.789 535 R N -0.043 120.473 120.500 0.027 0.000 2.092 535 R HA -0.022 4.319 4.340 0.002 0.000 0.231 535 R C 2.246 178.539 176.300 -0.011 0.000 1.119 535 R CA 1.341 57.430 56.100 -0.018 0.000 0.970 535 R CB -1.592 28.680 30.300 -0.045 0.000 0.864 535 R HN 0.128 nan 8.270 nan 0.000 0.440 536 L N -0.526 120.710 121.223 0.023 0.000 2.017 536 L HA -0.149 4.192 4.340 0.002 0.000 0.208 536 L C 2.249 179.151 176.870 0.054 0.000 1.073 536 L CA 1.154 56.021 54.840 0.045 0.000 0.745 536 L CB -0.456 41.639 42.059 0.060 0.000 0.894 536 L HN 0.022 nan 8.230 nan 0.000 0.432 537 V N -0.441 119.502 119.914 0.048 0.000 2.469 537 V HA -0.343 3.778 4.120 0.002 0.000 0.251 537 V C 2.421 178.527 176.094 0.020 0.000 1.064 537 V CA 1.923 64.242 62.300 0.032 0.000 1.066 537 V CB -0.557 31.273 31.823 0.011 0.000 0.667 537 V HN 0.539 nan 8.190 nan 0.000 0.461 538 Q N -0.302 119.510 119.800 0.020 0.000 2.049 538 Q HA -0.138 4.203 4.340 0.002 0.000 0.198 538 Q C 2.288 178.320 176.000 0.054 0.000 0.971 538 Q CA 1.529 57.346 55.803 0.023 0.000 0.833 538 Q CB -0.094 28.646 28.738 0.004 0.000 0.896 538 Q HN 0.611 nan 8.270 nan 0.000 0.434 539 L N 0.600 121.862 121.223 0.066 0.000 2.042 539 L HA -0.218 4.122 4.340 0.002 0.000 0.210 539 L C 2.547 179.502 176.870 0.141 0.000 1.076 539 L CA 0.672 55.599 54.840 0.144 0.000 0.749 539 L CB -0.682 41.469 42.059 0.152 0.000 0.893 539 L HN 0.351 nan 8.230 nan 0.000 0.432 540 L N -0.188 121.093 121.223 0.095 0.000 1.970 540 L HA -0.162 4.179 4.340 0.002 0.000 0.212 540 L C 2.425 179.340 176.870 0.076 0.000 1.071 540 L CA 1.749 56.636 54.840 0.079 0.000 0.751 540 L CB -0.594 41.506 42.059 0.068 0.000 0.889 540 L HN -0.104 nan 8.230 nan 0.000 0.432 541 V N 0.442 120.388 119.914 0.053 0.000 2.287 541 V HA -0.283 3.838 4.120 0.002 0.000 0.248 541 V C 2.897 179.045 176.094 0.090 0.000 1.053 541 V CA 1.925 64.263 62.300 0.062 0.000 1.027 541 V CB -0.832 31.006 31.823 0.025 0.000 0.646 541 V HN 0.470 nan 8.190 nan 0.000 0.447 542 R N 0.391 120.943 120.500 0.087 0.000 2.088 542 R HA -0.159 4.182 4.340 0.002 0.000 0.232 542 R C 2.468 178.812 176.300 0.073 0.000 1.136 542 R CA 1.847 58.004 56.100 0.095 0.000 0.926 542 R CB -1.493 28.900 30.300 0.154 0.000 0.837 542 R HN 0.524 nan 8.270 nan 0.000 0.429 543 A N 0.827 123.687 122.820 0.067 0.000 1.903 543 A HA -0.282 4.039 4.320 0.002 0.000 0.219 543 A C 2.158 179.755 177.584 0.022 0.000 1.191 543 A CA 2.267 54.291 52.037 -0.021 0.000 0.638 543 A CB -0.913 18.061 19.000 -0.044 0.000 0.823 543 A HN 0.532 nan 8.150 nan 0.000 0.451 544 H N -0.414 118.640 119.070 -0.027 0.000 2.423 544 H HA -0.051 4.506 4.556 0.002 0.000 0.297 544 H C 2.099 177.414 175.328 -0.022 0.000 1.075 544 H CA 2.022 58.057 56.048 -0.021 0.000 1.342 544 H CB -0.193 29.563 29.762 -0.010 0.000 1.395 544 H HN 0.641 nan 8.280 nan 0.000 0.530 545 Q N -0.272 119.498 119.800 -0.051 0.000 2.119 545 Q HA -0.118 4.223 4.340 0.002 0.000 0.201 545 Q C 1.564 177.504 176.000 -0.100 0.000 0.972 545 Q CA 1.330 57.073 55.803 -0.100 0.000 0.847 545 Q CB 0.231 28.953 28.738 -0.026 0.000 0.903 545 Q HN 0.586 nan 8.270 nan 0.000 0.433 546 D N 0.039 120.396 120.400 -0.071 0.000 2.144 546 D HA -0.120 4.521 4.640 0.002 0.000 0.200 546 D C 2.041 178.287 176.300 -0.091 0.000 0.978 546 D CA 1.873 55.831 54.000 -0.071 0.000 0.833 546 D CB -0.298 40.456 40.800 -0.077 0.000 0.961 546 D HN 0.380 nan 8.370 nan 0.000 0.470 547 T N -1.370 113.119 114.554 -0.108 0.000 3.007 547 T HA -0.091 4.260 4.350 0.002 0.000 0.270 547 T C 1.167 175.788 174.700 -0.132 0.000 1.107 547 T CA 0.476 62.514 62.100 -0.103 0.000 1.118 547 T CB -0.169 68.656 68.868 -0.071 0.000 0.889 547 T HN 0.070 nan 8.240 nan 0.000 0.506 548 Q N 2.330 122.020 119.800 -0.184 0.000 3.006 548 Q HA 0.390 4.731 4.340 0.002 0.000 0.260 548 Q C -0.004 175.934 176.000 -0.104 0.000 1.356 548 Q CA -0.441 55.259 55.803 -0.171 0.000 1.070 548 Q CB -0.002 28.590 28.738 -0.242 0.000 1.507 548 Q HN 0.680 nan 8.270 nan 0.000 0.568 563 G N 0.701 109.553 108.800 0.086 0.000 2.527 563 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 563 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 563 G C -0.003 174.947 174.900 0.083 0.000 1.177 563 G CA 0.411 45.578 45.100 0.113 0.000 0.695 563 G HN 0.407 nan 8.290 nan 0.000 0.517 564 V N 1.322 121.262 119.914 0.043 0.000 3.141 564 V HA 0.729 4.850 4.120 0.002 0.000 0.312 564 V C 0.072 176.099 176.094 -0.111 0.000 1.157 564 V CA -1.145 61.146 62.300 -0.015 0.000 1.041 564 V CB 1.884 33.714 31.823 0.011 0.000 1.071 564 V HN 0.493 nan 8.190 nan 0.000 0.441 565 R N 1.538 121.975 120.500 -0.105 0.000 2.428 565 R HA 0.441 4.782 4.340 0.002 0.000 0.294 565 R C 0.410 176.590 176.300 -0.200 0.000 1.000 565 R CA -0.858 55.163 56.100 -0.132 0.000 0.960 565 R CB 0.828 31.086 30.300 -0.071 0.000 1.076 565 R HN 0.514 nan 8.270 nan 0.000 0.475 566 M N 1.545 121.002 119.600 -0.238 0.000 2.549 566 M HA -0.069 4.412 4.480 0.002 0.000 0.260 566 M C 0.995 177.215 176.300 -0.133 0.000 1.076 566 M CA 1.367 56.506 55.300 -0.268 0.000 1.090 566 M CB -0.712 31.737 32.600 -0.252 0.000 1.418 566 M HN 0.571 nan 8.290 nan 0.000 0.486 567 E N 0.735 120.885 120.200 -0.082 0.000 2.072 567 E HA -0.152 4.199 4.350 0.002 0.000 0.191 567 E C 1.918 178.505 176.600 -0.022 0.000 0.985 567 E CA 1.214 57.596 56.400 -0.029 0.000 0.801 567 E CB -0.153 29.537 29.700 -0.016 0.000 0.750 567 E HN 0.529 nan 8.360 nan 0.000 0.452 568 E N 0.112 120.292 120.200 -0.033 0.000 2.085 568 E HA -0.173 4.178 4.350 0.002 0.000 0.194 568 E C 1.864 178.463 176.600 -0.001 0.000 0.994 568 E CA 0.940 57.335 56.400 -0.009 0.000 0.801 568 E CB -0.069 29.628 29.700 -0.005 0.000 0.743 568 E HN 0.181 nan 8.360 nan 0.000 0.453 569 I N 0.478 121.024 120.570 -0.041 0.000 2.315 569 I HA -0.188 3.983 4.170 0.002 0.000 0.248 569 I C 2.276 178.407 176.117 0.023 0.000 1.117 569 I CA 0.949 62.243 61.300 -0.009 0.000 1.404 569 I CB -0.830 37.101 38.000 -0.116 0.000 1.071 569 I HN 0.044 nan 8.210 nan 0.000 0.419 570 V N 0.726 120.644 119.914 0.006 0.000 2.358 570 V HA -0.248 3.873 4.120 0.002 0.000 0.246 570 V C 2.582 178.700 176.094 0.040 0.000 1.047 570 V CA 1.775 64.097 62.300 0.037 0.000 1.035 570 V CB -0.503 31.351 31.823 0.051 0.000 0.658 570 V HN 0.434 nan 8.190 nan 0.000 0.452 571 E N 0.164 120.381 120.200 0.029 0.000 2.031 571 E HA -0.190 4.161 4.350 0.002 0.000 0.193 571 E C 2.287 178.908 176.600 0.035 0.000 0.994 571 E CA 1.465 57.881 56.400 0.026 0.000 0.800 571 E CB -0.503 29.212 29.700 0.024 0.000 0.752 571 E HN 0.560 nan 8.360 nan 0.000 0.447 572 G N 0.791 109.617 108.800 0.043 0.000 2.491 572 G HA2 -0.340 3.621 3.960 0.002 0.000 0.218 572 G HA3 -0.340 3.621 3.960 0.002 0.000 0.218 572 G C 1.804 176.738 174.900 0.058 0.000 1.180 572 G CA 1.170 46.302 45.100 0.054 0.000 0.774 572 G HN 0.405 nan 8.290 nan 0.000 0.562 573 C N 0.318 119.659 119.300 0.069 0.000 2.432 573 C HA -0.004 4.457 4.460 0.002 0.000 0.277 573 C C 3.299 178.337 174.990 0.080 0.000 1.249 573 C CA 1.602 60.669 59.018 0.081 0.000 1.725 573 C CB -1.053 26.744 27.740 0.095 0.000 2.028 573 C HN 0.476 nan 8.230 nan 0.000 0.477 574 T N 0.401 115.001 114.554 0.076 0.000 2.746 574 T HA -0.063 4.288 4.350 0.002 0.000 0.267 574 T C 1.977 176.665 174.700 -0.019 0.000 1.039 574 T CA 1.716 63.840 62.100 0.040 0.000 1.142 574 T CB -0.658 68.219 68.868 0.015 0.000 0.866 574 T HN 0.688 nan 8.240 nan 0.000 0.444 575 G N 1.168 109.974 108.800 0.011 0.000 2.440 575 G HA2 -0.076 3.885 3.960 0.002 0.000 0.218 575 G HA3 -0.076 3.885 3.960 0.002 0.000 0.218 575 G C 1.825 176.742 174.900 0.028 0.000 1.154 575 G CA 0.920 46.041 45.100 0.034 0.000 0.767 575 G HN 0.587 nan 8.290 nan 0.000 0.552 576 A N 0.524 123.360 122.820 0.027 0.000 1.902 576 A HA 0.116 4.437 4.320 0.002 0.000 0.217 576 A C 2.433 180.018 177.584 0.002 0.000 1.181 576 A CA 1.255 53.303 52.037 0.017 0.000 0.623 576 A CB -0.374 18.647 19.000 0.035 0.000 0.818 576 A HN 0.357 nan 8.150 nan 0.000 0.443 577 L N -1.510 119.723 121.223 0.016 0.000 2.093 577 L HA -0.192 4.149 4.340 0.002 0.000 0.208 577 L C 2.586 179.433 176.870 -0.038 0.000 1.085 577 L CA 1.564 56.408 54.840 0.005 0.000 0.755 577 L CB -0.804 41.296 42.059 0.067 0.000 0.904 577 L HN 0.661 nan 8.230 nan 0.000 0.435 578 H N 0.572 119.529 119.070 -0.189 0.000 2.319 578 H HA -0.214 4.343 4.556 0.002 0.000 0.297 578 H C 2.236 177.464 175.328 -0.167 0.000 1.097 578 H CA 1.766 57.675 56.048 -0.232 0.000 1.285 578 H CB 0.345 29.951 29.762 -0.259 0.000 1.368 578 H HN 0.168 nan 8.280 nan 0.000 0.495 579 I N 0.945 121.383 120.570 -0.219 0.000 2.286 579 I HA -0.213 3.958 4.170 0.002 0.000 0.245 579 I C 2.646 178.622 176.117 -0.236 0.000 1.104 579 I CA 0.758 61.897 61.300 -0.268 0.000 1.397 579 I CB -1.071 36.828 38.000 -0.170 0.000 1.072 579 I HN 0.344 nan 8.210 nan 0.000 0.417 580 L N 0.973 122.095 121.223 -0.169 0.000 2.201 580 L HA -0.098 4.243 4.340 0.002 0.000 0.212 580 L C 2.592 179.332 176.870 -0.216 0.000 1.105 580 L CA 0.937 55.656 54.840 -0.201 0.000 0.775 580 L CB -0.617 41.393 42.059 -0.081 0.000 0.913 580 L HN 0.166 nan 8.230 nan 0.000 0.440 581 A N 0.012 122.744 122.820 -0.146 0.000 2.216 581 A HA -0.146 4.175 4.320 0.002 0.000 0.214 581 A C 2.283 179.788 177.584 -0.131 0.000 1.160 581 A CA 0.858 52.832 52.037 -0.106 0.000 0.725 581 A CB -0.459 18.506 19.000 -0.060 0.000 0.784 581 A HN 0.356 nan 8.150 nan 0.000 0.472 582 R N 0.055 120.429 120.500 -0.209 0.000 2.127 582 R HA -0.118 4.223 4.340 0.002 0.000 0.238 582 R C 0.385 176.609 176.300 -0.128 0.000 1.134 582 R CA 1.148 57.150 56.100 -0.163 0.000 0.975 582 R CB -0.353 29.846 30.300 -0.168 0.000 0.865 582 R HN 0.675 nan 8.270 nan 0.000 0.447 583 D N -0.247 120.032 120.400 -0.201 0.000 2.264 583 D HA 0.008 4.649 4.640 0.002 0.000 0.250 583 D C 1.052 177.297 176.300 -0.091 0.000 1.113 583 D CA -0.187 53.773 54.000 -0.066 0.000 0.871 583 D CB 1.678 42.495 40.800 0.028 0.000 1.167 583 D HN -0.211 nan 8.370 nan 0.000 0.447 584 V N 4.353 124.174 119.914 -0.155 0.000 2.332 584 V HA -0.276 3.845 4.120 0.002 0.000 0.248 584 V C 1.321 177.292 176.094 -0.205 0.000 1.055 584 V CA 2.055 64.225 62.300 -0.215 0.000 1.038 584 V CB -0.720 30.923 31.823 -0.300 0.000 0.651 584 V HN 0.737 nan 8.190 nan 0.000 0.450 585 H N -0.179 118.901 119.070 0.017 0.000 2.428 585 H HA -0.023 4.534 4.556 0.002 0.000 0.296 585 H C 2.210 177.546 175.328 0.014 0.000 1.062 585 H CA 1.465 57.524 56.048 0.018 0.000 1.350 585 H CB -0.203 29.573 29.762 0.023 0.000 1.403 585 H HN 0.398 nan 8.280 nan 0.000 0.533 586 N N 0.724 119.483 118.700 0.099 0.000 2.166 586 N HA -0.092 4.649 4.740 0.002 0.000 0.186 586 N C 1.692 177.219 175.510 0.028 0.000 1.019 586 N CA 0.817 53.897 53.050 0.049 0.000 0.856 586 N CB -0.091 38.395 38.487 -0.002 0.000 0.993 586 N HN 0.327 nan 8.380 nan 0.000 0.426 587 R N 0.290 120.793 120.500 0.004 0.000 2.081 587 R HA 0.019 4.360 4.340 0.002 0.000 0.235 587 R C 2.142 178.460 176.300 0.030 0.000 1.131 587 R CA 0.922 57.027 56.100 0.008 0.000 0.960 587 R CB -0.333 29.958 30.300 -0.015 0.000 0.856 587 R HN 0.245 nan 8.270 nan 0.000 0.436 588 I N 0.102 120.693 120.570 0.035 0.000 2.179 588 I HA -0.265 3.906 4.170 0.002 0.000 0.242 588 I C 2.149 178.295 176.117 0.048 0.000 1.088 588 I CA 1.123 62.449 61.300 0.044 0.000 1.357 588 I CB -0.153 37.882 38.000 0.058 0.000 1.051 588 I HN -0.012 nan 8.210 nan 0.000 0.409 589 V N 0.905 120.853 119.914 0.056 0.000 2.490 589 V HA -0.279 3.842 4.120 0.002 0.000 0.250 589 V C 2.206 178.330 176.094 0.049 0.000 1.061 589 V CA 1.705 64.035 62.300 0.051 0.000 1.064 589 V CB -0.406 31.450 31.823 0.054 0.000 0.670 589 V HN 0.343 nan 8.190 nan 0.000 0.461 590 I N 0.362 120.967 120.570 0.059 0.000 2.162 590 I HA -0.202 3.969 4.170 0.002 0.000 0.238 590 I C 2.802 178.965 176.117 0.077 0.000 1.076 590 I CA 1.643 62.994 61.300 0.084 0.000 1.353 590 I CB -0.397 37.671 38.000 0.113 0.000 1.063 590 I HN 0.323 nan 8.210 nan 0.000 0.408 591 R N 1.183 121.726 120.500 0.071 0.000 2.120 591 R HA -0.053 4.288 4.340 0.002 0.000 0.234 591 R C 2.264 178.579 176.300 0.025 0.000 1.123 591 R CA 1.291 57.422 56.100 0.052 0.000 0.975 591 R CB -1.294 29.035 30.300 0.049 0.000 0.866 591 R HN 0.354 nan 8.270 nan 0.000 0.446 592 G N 2.404 111.222 108.800 0.029 0.000 2.503 592 G HA2 -0.242 3.719 3.960 0.002 0.000 0.221 592 G HA3 -0.242 3.719 3.960 0.002 0.000 0.221 592 G C 1.318 176.224 174.900 0.010 0.000 1.131 592 G CA 0.842 45.955 45.100 0.021 0.000 0.756 592 G HN 0.268 nan 8.290 nan 0.000 0.572 593 L N 0.077 121.303 121.223 0.005 0.000 2.653 593 L HA 0.242 4.583 4.340 0.002 0.000 0.232 593 L C 0.990 177.836 176.870 -0.039 0.000 1.169 593 L CA -0.073 54.759 54.840 -0.012 0.000 0.951 593 L CB -0.380 41.673 42.059 -0.009 0.000 1.181 593 L HN 0.220 nan 8.230 nan 0.000 0.460 594 N N 0.514 119.192 118.700 -0.037 0.000 2.740 594 N HA -0.203 4.538 4.740 0.002 0.000 0.248 594 N C 1.023 176.464 175.510 -0.115 0.000 1.062 594 N CA 0.992 54.010 53.050 -0.054 0.000 0.704 594 N CB -0.844 37.617 38.487 -0.043 0.000 0.968 594 N HN 0.540 nan 8.380 nan 0.000 0.547 595 T N -3.378 111.081 114.554 -0.157 0.000 3.035 595 T HA 0.174 4.525 4.350 0.002 0.000 0.259 595 T C 2.075 176.518 174.700 -0.428 0.000 1.078 595 T CA 0.660 62.524 62.100 -0.392 0.000 1.132 595 T CB -0.145 68.434 68.868 -0.482 0.000 0.900 595 T HN 0.328 nan 8.240 nan 0.000 0.480 596 I N 2.257 122.753 120.570 -0.122 0.000 2.248 596 I HA -0.115 4.056 4.170 0.002 0.000 0.248 596 I C -0.628 175.482 176.117 -0.012 0.000 1.107 596 I CA 1.457 62.769 61.300 0.021 0.000 1.373 596 I CB -1.190 36.844 38.000 0.056 0.000 1.055 596 I HN 0.266 nan 8.210 nan 0.000 0.418 597 P HA -0.161 nan 4.420 nan 0.000 0.215 597 P C 1.842 179.105 177.300 -0.062 0.000 1.157 597 P CA 0.969 64.050 63.100 -0.032 0.000 0.859 597 P CB -0.041 31.638 31.700 -0.035 0.000 0.786 598 L N -1.241 119.873 121.223 -0.181 0.000 2.042 598 L HA -0.152 4.189 4.340 0.002 0.000 0.210 598 L C 1.972 178.730 176.870 -0.186 0.000 1.076 598 L CA 2.000 56.692 54.840 -0.248 0.000 0.749 598 L CB -1.546 40.273 42.059 -0.400 0.000 0.893 598 L HN -0.155 nan 8.230 nan 0.000 0.432 599 F N -1.379 118.526 119.950 -0.073 0.000 2.325 599 F HA -0.044 4.484 4.527 0.002 0.000 0.299 599 F C 2.419 178.182 175.800 -0.061 0.000 1.090 599 F CA 0.902 58.851 58.000 -0.085 0.000 1.392 599 F CB -1.180 37.771 39.000 -0.082 0.000 1.053 599 F HN -0.096 nan 8.300 nan 0.000 0.521 600 V N 0.606 120.608 119.914 0.147 0.000 2.379 600 V HA -0.242 3.879 4.120 0.002 0.000 0.245 600 V C 2.318 178.517 176.094 0.174 0.000 1.044 600 V CA 1.890 64.257 62.300 0.113 0.000 1.036 600 V CB -0.877 31.009 31.823 0.104 0.000 0.664 600 V HN 0.399 nan 8.190 nan 0.000 0.453 601 Q N -0.218 119.686 119.800 0.173 0.000 2.297 601 Q HA -0.080 4.261 4.340 0.002 0.000 0.204 601 Q C 2.116 178.270 176.000 0.257 0.000 0.962 601 Q CA 1.341 57.304 55.803 0.267 0.000 0.879 601 Q CB -0.371 28.452 28.738 0.143 0.000 0.947 601 Q HN 0.505 nan 8.270 nan 0.000 0.462 602 L N 0.683 121.968 121.223 0.104 0.000 2.141 602 L HA -0.136 4.205 4.340 0.002 0.000 0.209 602 L C 2.313 179.222 176.870 0.065 0.000 1.094 602 L CA 0.798 55.671 54.840 0.055 0.000 0.763 602 L CB -0.373 41.695 42.059 0.014 0.000 0.908 602 L HN 0.291 nan 8.230 nan 0.000 0.437 603 L N -1.300 119.932 121.223 0.014 0.000 2.189 603 L HA -0.272 4.069 4.340 0.002 0.000 0.214 603 L C 2.040 178.811 176.870 -0.164 0.000 1.097 603 L CA 1.457 56.221 54.840 -0.126 0.000 0.764 603 L CB -0.623 41.283 42.059 -0.254 0.000 0.900 603 L HN 0.280 nan 8.230 nan 0.000 0.436 604 Y N -0.969 119.345 120.300 0.024 0.000 2.511 604 Y HA 0.074 4.625 4.550 0.002 0.000 0.279 604 Y C 1.807 177.728 175.900 0.035 0.000 1.157 604 Y CA -0.175 57.941 58.100 0.028 0.000 1.300 604 Y CB -0.195 38.284 38.460 0.031 0.000 1.052 604 Y HN 0.009 nan 8.280 nan 0.000 0.529 605 S N 1.411 117.208 115.700 0.162 0.000 2.558 605 S HA -0.039 4.432 4.470 0.002 0.000 0.287 605 S C -1.401 173.246 174.600 0.078 0.000 1.321 605 S CA -1.037 57.234 58.200 0.118 0.000 1.048 605 S CB 0.805 64.062 63.200 0.096 0.000 0.844 605 S HN 0.058 nan 8.310 nan 0.000 0.512 606 P HA 0.074 nan 4.420 nan 0.000 0.217 606 P C -0.082 177.237 177.300 0.032 0.000 1.151 606 P CA 0.535 63.661 63.100 0.044 0.000 0.828 606 P CB -0.074 31.648 31.700 0.036 0.000 0.788 607 I N 0.481 121.070 120.570 0.032 0.000 2.598 607 I HA 0.046 4.217 4.170 0.002 0.000 0.284 607 I C 1.981 178.110 176.117 0.020 0.000 1.140 607 I CA 0.647 61.962 61.300 0.024 0.000 1.420 607 I CB -0.214 37.800 38.000 0.024 0.000 1.387 607 I HN -0.019 nan 8.210 nan 0.000 0.553 608 E N 4.857 125.066 120.200 0.015 0.000 2.107 608 E HA -0.177 4.174 4.350 0.002 0.000 0.191 608 E C 1.618 178.226 176.600 0.013 0.000 0.982 608 E CA 1.315 57.721 56.400 0.011 0.000 0.809 608 E CB -0.675 29.031 29.700 0.010 0.000 0.756 608 E HN 0.736 nan 8.360 nan 0.000 0.459 609 N N 0.460 119.170 118.700 0.017 0.000 2.091 609 N HA -0.133 4.608 4.740 0.002 0.000 0.193 609 N C 1.883 177.400 175.510 0.011 0.000 1.021 609 N CA 1.698 54.760 53.050 0.020 0.000 0.862 609 N CB -0.268 38.233 38.487 0.022 0.000 1.018 609 N HN 0.564 nan 8.380 nan 0.000 0.429 610 I N 1.050 121.627 120.570 0.011 0.000 2.353 610 I HA -0.224 3.947 4.170 0.002 0.000 0.248 610 I C 2.027 178.135 176.117 -0.015 0.000 1.119 610 I CA 0.854 62.158 61.300 0.005 0.000 1.417 610 I CB -0.290 37.726 38.000 0.025 0.000 1.078 610 I HN 0.132 nan 8.210 nan 0.000 0.421 611 Q N 0.369 120.162 119.800 -0.012 0.000 2.170 611 Q HA -0.205 4.136 4.340 0.002 0.000 0.203 611 Q C 2.274 178.244 176.000 -0.049 0.000 0.976 611 Q CA 1.178 56.961 55.803 -0.033 0.000 0.858 611 Q CB -0.219 28.502 28.738 -0.028 0.000 0.907 611 Q HN 0.424 nan 8.270 nan 0.000 0.433 612 R N 0.827 121.315 120.500 -0.020 0.000 2.057 612 R HA -0.125 4.216 4.340 0.002 0.000 0.229 612 R C 2.365 178.588 176.300 -0.129 0.000 1.136 612 R CA 1.638 57.745 56.100 0.012 0.000 0.952 612 R CB -0.246 30.103 30.300 0.082 0.000 0.848 612 R HN 0.307 nan 8.270 nan 0.000 0.430 613 V N -1.128 118.708 119.914 -0.130 0.000 2.490 613 V HA -0.089 4.032 4.120 0.002 0.000 0.250 613 V C 2.309 178.179 176.094 -0.374 0.000 1.061 613 V CA 1.707 63.863 62.300 -0.240 0.000 1.064 613 V CB -1.152 30.608 31.823 -0.105 0.000 0.670 613 V HN 0.389 nan 8.190 nan 0.000 0.461 614 A N 0.936 123.604 122.820 -0.252 0.000 1.873 614 A HA 0.089 4.410 4.320 0.002 0.000 0.215 614 A C 2.519 179.899 177.584 -0.339 0.000 1.186 614 A CA 2.380 54.262 52.037 -0.259 0.000 0.616 614 A CB -1.159 17.789 19.000 -0.087 0.000 0.823 614 A HN 0.947 nan 8.150 nan 0.000 0.442 615 A N -0.484 122.162 122.820 -0.289 0.000 1.933 615 A HA 0.135 4.456 4.320 0.002 0.000 0.218 615 A C 2.386 179.637 177.584 -0.554 0.000 1.175 615 A CA 1.894 53.760 52.037 -0.285 0.000 0.628 615 A CB -1.362 17.564 19.000 -0.123 0.000 0.814 615 A HN 0.724 nan 8.150 nan 0.000 0.444 616 G N -0.749 107.448 108.800 -1.004 0.000 2.446 616 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 616 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 616 G C 1.646 175.764 174.900 -1.303 0.000 1.168 616 G CA 1.301 45.316 45.100 -1.808 0.000 0.771 616 G HN 0.580 nan 8.290 nan 0.000 0.551 617 V N 0.632 119.980 119.914 -0.944 0.000 2.453 617 V HA 0.021 4.142 4.120 0.002 0.000 0.247 617 V C 2.826 178.662 176.094 -0.429 0.000 1.048 617 V CA 1.429 63.363 62.300 -0.610 0.000 1.049 617 V CB -0.226 31.092 31.823 -0.842 0.000 0.672 617 V HN 0.402 nan 8.190 nan 0.000 0.457 618 L N -0.400 120.578 121.223 -0.408 0.000 2.083 618 L HA -0.212 4.129 4.340 0.002 0.000 0.209 618 L C 2.795 179.574 176.870 -0.152 0.000 1.083 618 L CA 1.824 56.540 54.840 -0.206 0.000 0.752 618 L CB -0.908 41.061 42.059 -0.149 0.000 0.899 618 L HN 0.571 nan 8.230 nan 0.000 0.433 619 C N 0.343 119.521 119.300 -0.202 0.000 2.413 619 C HA -0.154 4.307 4.460 0.002 0.000 0.276 619 C C 2.818 177.784 174.990 -0.039 0.000 1.236 619 C CA 0.999 59.962 59.018 -0.092 0.000 1.735 619 C CB -0.591 27.108 27.740 -0.067 0.000 2.031 619 C HN 0.488 nan 8.230 nan 0.000 0.474 620 E N 0.593 120.761 120.200 -0.054 0.000 2.077 620 E HA -0.138 4.213 4.350 0.002 0.000 0.193 620 E C 2.232 178.819 176.600 -0.022 0.000 0.989 620 E CA 1.231 57.626 56.400 -0.007 0.000 0.800 620 E CB -0.590 29.120 29.700 0.018 0.000 0.746 620 E HN 0.698 nan 8.360 nan 0.000 0.452 621 L N 0.460 121.658 121.223 -0.042 0.000 2.083 621 L HA -0.150 4.191 4.340 0.002 0.000 0.209 621 L C 2.483 179.350 176.870 -0.006 0.000 1.083 621 L CA 1.115 55.944 54.840 -0.018 0.000 0.752 621 L CB -0.571 41.484 42.059 -0.005 0.000 0.899 621 L HN 0.064 nan 8.230 nan 0.000 0.433 622 A N 0.316 123.132 122.820 -0.008 0.000 2.121 622 A HA -0.214 4.106 4.320 0.002 0.000 0.218 622 A C 2.224 179.816 177.584 0.013 0.000 1.154 622 A CA 1.260 53.301 52.037 0.006 0.000 0.679 622 A CB -0.513 18.492 19.000 0.007 0.000 0.795 622 A HN 0.667 nan 8.150 nan 0.000 0.458 623 Q N -0.094 119.712 119.800 0.011 0.000 2.297 623 Q HA -0.133 4.208 4.340 0.002 0.000 0.208 623 Q C -0.599 175.404 176.000 0.005 0.000 0.981 623 Q CA 1.168 56.978 55.803 0.012 0.000 0.876 623 Q CB -0.391 28.352 28.738 0.008 0.000 0.921 623 Q HN 0.483 nan 8.270 nan 0.000 0.446 624 D N 0.809 121.210 120.400 0.002 0.000 2.198 624 D HA 0.107 4.748 4.640 0.002 0.000 0.245 624 D C 0.380 176.684 176.300 0.007 0.000 1.079 624 D CA -0.413 53.587 54.000 0.001 0.000 0.854 624 D CB 1.753 42.551 40.800 -0.003 0.000 1.148 624 D HN -0.062 nan 8.370 nan 0.000 0.456 625 K N 1.947 122.351 120.400 0.007 0.000 1.991 625 K HA -0.149 4.172 4.320 0.002 0.000 0.212 625 K C 1.553 178.160 176.600 0.012 0.000 1.049 625 K CA 1.306 57.599 56.287 0.010 0.000 0.932 625 K CB -0.030 32.475 32.500 0.009 0.000 0.717 625 K HN 0.505 nan 8.250 nan 0.000 0.441 626 E N 0.206 120.412 120.200 0.011 0.000 2.065 626 E HA -0.239 4.112 4.350 0.002 0.000 0.201 626 E C 1.986 178.595 176.600 0.015 0.000 1.016 626 E CA 1.466 57.874 56.400 0.013 0.000 0.818 626 E CB -0.223 29.485 29.700 0.013 0.000 0.749 626 E HN 0.339 nan 8.360 nan 0.000 0.453 627 A N 1.588 124.417 122.820 0.016 0.000 1.892 627 A HA -0.235 4.086 4.320 0.002 0.000 0.218 627 A C 2.442 180.038 177.584 0.020 0.000 1.188 627 A CA 2.219 54.268 52.037 0.021 0.000 0.631 627 A CB -0.849 18.162 19.000 0.019 0.000 0.822 627 A HN 0.332 nan 8.150 nan 0.000 0.447 628 A N -0.448 122.383 122.820 0.017 0.000 1.933 628 A HA -0.164 4.157 4.320 0.002 0.000 0.218 628 A C 1.906 179.501 177.584 0.018 0.000 1.175 628 A CA 1.702 53.750 52.037 0.017 0.000 0.628 628 A CB -0.528 18.483 19.000 0.018 0.000 0.814 628 A HN 0.672 nan 8.150 nan 0.000 0.444 629 E N -0.099 120.111 120.200 0.017 0.000 2.072 629 E HA -0.069 4.282 4.350 0.002 0.000 0.191 629 E C 2.345 178.956 176.600 0.018 0.000 0.985 629 E CA 0.911 57.321 56.400 0.017 0.000 0.801 629 E CB -0.333 29.376 29.700 0.015 0.000 0.750 629 E HN 0.606 nan 8.360 nan 0.000 0.452 630 A N 1.465 124.296 122.820 0.019 0.000 1.865 630 A HA -0.217 4.104 4.320 0.002 0.000 0.217 630 A C 2.234 179.833 177.584 0.025 0.000 1.191 630 A CA 1.397 53.446 52.037 0.021 0.000 0.623 630 A CB -0.764 18.250 19.000 0.023 0.000 0.826 630 A HN 0.163 nan 8.150 nan 0.000 0.444 631 I N -0.871 119.715 120.570 0.027 0.000 2.286 631 I HA -0.253 3.918 4.170 0.002 0.000 0.248 631 I C 2.528 178.660 176.117 0.025 0.000 1.115 631 I CA 1.806 63.124 61.300 0.029 0.000 1.392 631 I CB -0.337 37.678 38.000 0.024 0.000 1.065 631 I HN 0.518 nan 8.210 nan 0.000 0.418 632 E N 1.212 121.425 120.200 0.021 0.000 2.106 632 E HA -0.197 4.154 4.350 0.002 0.000 0.192 632 E C 2.237 178.851 176.600 0.022 0.000 0.984 632 E CA 1.207 57.618 56.400 0.019 0.000 0.806 632 E CB -0.018 29.693 29.700 0.018 0.000 0.750 632 E HN 0.468 nan 8.360 nan 0.000 0.458 633 A N 0.787 123.620 122.820 0.022 0.000 2.067 633 A HA -0.123 4.198 4.320 0.002 0.000 0.219 633 A C 1.727 179.326 177.584 0.025 0.000 1.158 633 A CA 1.060 53.109 52.037 0.021 0.000 0.661 633 A CB -0.237 18.773 19.000 0.018 0.000 0.801 633 A HN 0.154 nan 8.150 nan 0.000 0.452 634 E N -0.852 119.366 120.200 0.030 0.000 2.502 634 E HA 0.130 4.481 4.350 0.002 0.000 0.194 634 E C 1.182 177.815 176.600 0.053 0.000 1.062 634 E CA 0.608 57.032 56.400 0.040 0.000 0.867 634 E CB -0.391 29.335 29.700 0.045 0.000 0.888 634 E HN 0.759 nan 8.360 nan 0.000 0.510 635 G N 1.075 109.902 108.800 0.045 0.000 2.176 635 G HA2 -0.361 3.600 3.960 0.002 0.000 0.252 635 G HA3 -0.361 3.600 3.960 0.002 0.000 0.252 635 G C 1.143 176.077 174.900 0.056 0.000 1.024 635 G CA 0.642 45.774 45.100 0.053 0.000 0.755 635 G HN 0.431 nan 8.290 nan 0.000 0.507 636 A N -0.645 122.198 122.820 0.038 0.000 1.972 636 A HA 0.084 4.405 4.320 0.002 0.000 0.219 636 A C 2.498 180.074 177.584 -0.013 0.000 1.169 636 A CA 2.683 54.727 52.037 0.012 0.000 0.635 636 A CB -0.741 18.261 19.000 0.004 0.000 0.810 636 A HN 0.903 nan 8.150 nan 0.000 0.446 637 T N 0.471 115.024 114.554 -0.002 0.000 2.721 637 T HA -0.167 4.184 4.350 0.002 0.000 0.268 637 T C 2.137 176.830 174.700 -0.013 0.000 1.038 637 T CA 1.768 63.862 62.100 -0.010 0.000 1.145 637 T CB -0.482 68.388 68.868 0.003 0.000 0.858 637 T HN 0.657 nan 8.240 nan 0.000 0.459 638 A N 2.074 124.897 122.820 0.006 0.000 1.835 638 A HA -0.007 4.314 4.320 0.002 0.000 0.215 638 A C 0.250 177.817 177.584 -0.027 0.000 1.199 638 A CA 1.265 53.309 52.037 0.013 0.000 0.615 638 A CB -1.673 17.360 19.000 0.055 0.000 0.838 638 A HN 0.367 nan 8.150 nan 0.000 0.444 639 P HA -0.117 nan 4.420 nan 0.000 0.216 639 P C 1.502 178.704 177.300 -0.164 0.000 1.150 639 P CA 0.851 63.817 63.100 -0.222 0.000 0.837 639 P CB -0.163 31.222 31.700 -0.525 0.000 0.786 640 L N -1.327 119.819 121.223 -0.127 0.000 2.046 640 L HA -0.175 4.166 4.340 0.002 0.000 0.208 640 L C 2.308 179.118 176.870 -0.100 0.000 1.077 640 L CA 1.857 56.630 54.840 -0.112 0.000 0.747 640 L CB -1.567 40.434 42.059 -0.096 0.000 0.896 640 L HN 0.033 nan 8.230 nan 0.000 0.432 641 T N -1.046 113.466 114.554 -0.069 0.000 2.788 641 T HA -0.147 4.204 4.350 0.002 0.000 0.268 641 T C 1.791 176.490 174.700 -0.002 0.000 1.044 641 T CA 1.086 63.159 62.100 -0.044 0.000 1.139 641 T CB -0.070 68.791 68.868 -0.011 0.000 0.867 641 T HN 0.274 nan 8.240 nan 0.000 0.454 642 E N 1.168 121.369 120.200 0.002 0.000 2.046 642 E HA 0.065 4.416 4.350 0.002 0.000 0.190 642 E C 2.294 178.914 176.600 0.034 0.000 0.982 642 E CA 0.645 57.074 56.400 0.049 0.000 0.800 642 E CB -0.525 29.180 29.700 0.008 0.000 0.756 642 E HN 0.449 nan 8.360 nan 0.000 0.449 643 L N 0.809 122.005 121.223 -0.045 0.000 2.349 643 L HA -0.165 4.176 4.340 0.002 0.000 0.220 643 L C 2.252 179.070 176.870 -0.086 0.000 1.130 643 L CA 0.071 54.875 54.840 -0.059 0.000 0.791 643 L CB -0.356 41.649 42.059 -0.090 0.000 0.918 643 L HN 0.101 nan 8.230 nan 0.000 0.444 644 L N -0.497 120.642 121.223 -0.141 0.000 2.351 644 L HA -0.224 4.116 4.340 0.002 0.000 0.220 644 L C 1.414 178.026 176.870 -0.429 0.000 1.127 644 L CA 1.890 56.548 54.840 -0.303 0.000 0.786 644 L CB -0.746 41.084 42.059 -0.383 0.000 0.914 644 L HN 0.349 nan 8.230 nan 0.000 0.443 645 H N -2.974 116.066 119.070 -0.052 0.000 2.512 645 H HA 0.285 4.842 4.556 0.002 0.000 0.276 645 H C 0.839 176.147 175.328 -0.034 0.000 1.126 645 H CA -0.025 56.000 56.048 -0.039 0.000 1.060 645 H CB 0.314 30.057 29.762 -0.031 0.000 1.646 645 H HN 0.076 nan 8.280 nan 0.000 0.571 646 S N 1.135 116.851 115.700 0.027 0.000 2.563 646 S HA -0.069 4.402 4.470 0.002 0.000 0.284 646 S C 1.968 176.573 174.600 0.009 0.000 1.331 646 S CA -0.341 57.865 58.200 0.011 0.000 1.047 646 S CB 0.738 63.929 63.200 -0.016 0.000 0.859 646 S HN 0.740 nan 8.310 nan 0.000 0.514 647 R N 3.963 124.469 120.500 0.011 0.000 2.096 647 R HA -0.127 4.214 4.340 0.002 0.000 0.235 647 R C 0.797 177.095 176.300 -0.004 0.000 1.127 647 R CA 1.253 57.357 56.100 0.006 0.000 0.968 647 R CB -0.439 29.865 30.300 0.007 0.000 0.861 647 R HN 0.712 nan 8.270 nan 0.000 0.440 648 N N 1.584 120.280 118.700 -0.006 0.000 2.438 648 N HA -0.071 4.670 4.740 0.002 0.000 0.267 648 N C -0.013 175.482 175.510 -0.026 0.000 1.222 648 N CA 0.257 53.301 53.050 -0.011 0.000 0.930 648 N CB 0.903 39.388 38.487 -0.003 0.000 1.083 648 N HN 0.401 nan 8.380 nan 0.000 0.476 649 E N 3.140 123.321 120.200 -0.031 0.000 2.012 649 E HA -0.201 4.150 4.350 0.002 0.000 0.197 649 E C 1.825 178.374 176.600 -0.084 0.000 1.007 649 E CA 1.556 57.923 56.400 -0.054 0.000 0.816 649 E CB -0.385 29.285 29.700 -0.050 0.000 0.762 649 E HN 0.788 nan 8.360 nan 0.000 0.451 650 G N 1.559 110.312 108.800 -0.078 0.000 2.513 650 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 650 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 650 G C 1.813 176.676 174.900 -0.062 0.000 1.160 650 G CA 1.326 46.357 45.100 -0.115 0.000 0.767 650 G HN 0.148 nan 8.290 nan 0.000 0.571 651 V N 1.639 121.554 119.914 0.002 0.000 2.231 651 V HA -0.246 3.875 4.120 0.002 0.000 0.250 651 V C 3.368 179.442 176.094 -0.034 0.000 1.058 651 V CA 2.487 64.796 62.300 0.015 0.000 1.022 651 V CB -1.066 30.752 31.823 -0.008 0.000 0.640 651 V HN 0.525 nan 8.190 nan 0.000 0.445 652 A N -0.811 121.965 122.820 -0.074 0.000 1.933 652 A HA -0.213 4.107 4.320 0.002 0.000 0.218 652 A C 2.357 179.851 177.584 -0.151 0.000 1.175 652 A CA 2.425 54.393 52.037 -0.116 0.000 0.628 652 A CB -0.892 18.040 19.000 -0.114 0.000 0.814 652 A HN 0.551 nan 8.150 nan 0.000 0.444 653 T N -1.147 113.303 114.554 -0.174 0.000 2.737 653 T HA -0.129 4.222 4.350 0.002 0.000 0.265 653 T C 1.736 176.294 174.700 -0.236 0.000 1.038 653 T CA 1.726 63.685 62.100 -0.235 0.000 1.144 653 T CB -0.433 68.248 68.868 -0.312 0.000 0.866 653 T HN 0.530 nan 8.240 nan 0.000 0.434 654 Y N 1.617 121.853 120.300 -0.107 0.000 2.200 654 Y HA 0.091 4.642 4.550 0.002 0.000 0.290 654 Y C 2.763 178.564 175.900 -0.165 0.000 1.137 654 Y CA 0.166 58.192 58.100 -0.123 0.000 1.163 654 Y CB -1.164 37.212 38.460 -0.140 0.000 0.988 654 Y HN 0.187 nan 8.280 nan 0.000 0.518 655 A N 0.255 123.054 122.820 -0.035 0.000 1.917 655 A HA -0.231 4.090 4.320 0.002 0.000 0.219 655 A C 2.509 179.956 177.584 -0.228 0.000 1.182 655 A CA 2.301 54.266 52.037 -0.121 0.000 0.633 655 A CB -1.329 17.590 19.000 -0.134 0.000 0.819 655 A HN 0.419 nan 8.150 nan 0.000 0.448 656 A N -0.187 122.436 122.820 -0.328 0.000 1.865 656 A HA 0.108 4.429 4.320 0.002 0.000 0.217 656 A C 2.581 179.655 177.584 -0.849 0.000 1.191 656 A CA 2.525 54.161 52.037 -0.668 0.000 0.623 656 A CB -1.294 17.325 19.000 -0.634 0.000 0.826 656 A HN 1.248 nan 8.150 nan 0.000 0.444 657 A N -0.572 122.035 122.820 -0.355 0.000 1.903 657 A HA -0.131 4.190 4.320 0.002 0.000 0.219 657 A C 2.270 179.871 177.584 0.029 0.000 1.191 657 A CA 2.359 54.401 52.037 0.008 0.000 0.638 657 A CB -1.172 17.915 19.000 0.145 0.000 0.823 657 A HN 0.529 nan 8.150 nan 0.000 0.451 658 V N -0.191 119.699 119.914 -0.039 0.000 2.307 658 V HA -0.236 3.885 4.120 0.002 0.000 0.245 658 V C 2.565 178.647 176.094 -0.020 0.000 1.045 658 V CA 1.892 64.180 62.300 -0.021 0.000 1.024 658 V CB -0.880 30.912 31.823 -0.052 0.000 0.651 658 V HN 0.553 nan 8.190 nan 0.000 0.449 659 L N -1.322 119.844 121.223 -0.095 0.000 2.012 659 L HA -0.166 4.175 4.340 0.002 0.000 0.210 659 L C 2.507 179.407 176.870 0.050 0.000 1.073 659 L CA 1.541 56.341 54.840 -0.066 0.000 0.748 659 L CB -0.731 41.242 42.059 -0.143 0.000 0.891 659 L HN 0.194 nan 8.230 nan 0.000 0.431 660 F N 0.745 120.689 119.950 -0.010 0.000 2.024 660 F HA -0.325 4.203 4.527 0.001 0.000 0.296 660 F C 2.784 178.581 175.800 -0.005 0.000 1.137 660 F CA 1.643 59.638 58.000 -0.008 0.000 1.200 660 F CB -1.039 37.957 39.000 -0.007 0.000 0.954 660 F HN 0.016 nan 8.300 nan 0.000 0.497 661 R N -0.600 120.032 120.500 0.219 0.000 2.189 661 R HA -0.120 4.221 4.340 0.002 0.000 0.223 661 R C 2.186 178.528 176.300 0.071 0.000 1.092 661 R CA 1.166 57.334 56.100 0.113 0.000 0.989 661 R CB -0.405 29.947 30.300 0.087 0.000 0.876 661 R HN 0.367 nan 8.270 nan 0.000 0.457 662 M N -0.034 119.604 119.600 0.064 0.000 2.213 662 M HA -0.072 4.409 4.480 0.002 0.000 0.263 662 M C 0.390 176.714 176.300 0.040 0.000 1.062 662 M CA 1.350 56.673 55.300 0.039 0.000 1.105 662 M CB 0.238 32.853 32.600 0.025 0.000 1.385 662 M HN -0.132 nan 8.290 nan 0.000 0.417 663 S N 0.426 116.158 115.700 0.055 0.000 2.080 663 S HA 0.239 4.710 4.470 0.002 0.000 0.162 663 S C 0.271 174.898 174.600 0.044 0.000 1.618 663 S CA -0.462 57.765 58.200 0.045 0.000 1.200 663 S CB 0.465 63.693 63.200 0.047 0.000 1.135 663 S HN 0.279 nan 8.310 nan 0.000 0.455 664 E N 2.056 122.276 120.200 0.034 0.000 2.134 664 E HA 0.262 4.613 4.350 0.002 0.000 0.194 664 E C 0.803 177.410 176.600 0.012 0.000 0.937 664 E CA 0.712 57.125 56.400 0.021 0.000 0.874 664 E CB -0.005 29.706 29.700 0.018 0.000 0.853 664 E HN 0.715 nan 8.360 nan 0.000 0.471 665 D N 0.000 120.407 120.400 0.012 0.000 6.856 665 D HA 0.000 4.641 4.640 0.002 0.000 0.175 665 D CA 0.000 54.005 54.000 0.009 0.000 0.868 665 D CB 0.000 40.805 40.800 0.008 0.000 0.688 665 D HN 0.000 nan 8.370 nan 0.000 0.683