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 3k6y_1_A DATA FIRST_RESID 171 DATA SEQUENCE AVLEPFSRTP VIPVASPDPA LVNNPVVAAT EPSVVKIRSL APRcQKVLEG DATA SEQUENCE TGFVISPDRV MTNAHVVAGS NNVTVYAGDK PFEATVVSYD PSVDVAILAV DATA SEQUENCE PHLPPPPLVF AAEPAKTGAD VVVLGYPGGG NFTATPARIR EAIRLSGPDI DATA SEQUENCE YGDPEPVTRD VYTIRADVEQ GDSGGPLIDL NGQVLGVVFG AAIDDAETGF DATA SEQUENCE VLTAGEVAGQ LAKIGATQPV GTGAcVS 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 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.589 177.584 0.008 0.000 1.274 171 A CA 0.000 52.041 52.037 0.007 0.000 0.836 171 A CB 0.000 19.004 19.000 0.007 0.000 0.831 172 V N 4.874 124.794 119.914 0.010 0.000 2.461 172 V HA 0.538 4.656 4.120 -0.002 0.000 0.275 172 V C 0.180 176.282 176.094 0.014 0.000 1.047 172 V CA -0.386 61.921 62.300 0.011 0.000 0.955 172 V CB 0.653 32.483 31.823 0.013 0.000 0.988 172 V HN 0.738 nan 8.190 nan 0.000 0.471 173 L N 6.443 127.673 121.223 0.013 0.000 2.439 173 L HA 0.419 4.758 4.340 -0.002 0.000 0.269 173 L C 0.619 177.504 176.870 0.024 0.000 1.179 173 L CA -0.126 54.724 54.840 0.016 0.000 0.828 173 L CB 0.410 42.476 42.059 0.013 0.000 1.106 173 L HN 0.584 nan 8.230 nan 0.000 0.467 174 E N 2.217 122.436 120.200 0.031 0.000 3.105 174 E HA 0.257 4.605 4.350 -0.002 0.000 0.219 174 E C -1.943 174.695 176.600 0.064 0.000 1.064 174 E CA -1.149 55.279 56.400 0.046 0.000 1.342 174 E CB -0.011 29.713 29.700 0.041 0.000 1.295 174 E HN 0.514 nan 8.360 nan 0.000 0.438 175 P HA 0.305 nan 4.420 nan 0.000 0.277 175 P C -0.657 176.732 177.300 0.147 0.000 1.271 175 P CA -0.558 62.594 63.100 0.087 0.000 0.795 175 P CB 0.884 32.613 31.700 0.049 0.000 1.101 176 F N 0.868 120.821 119.950 0.006 0.000 2.458 176 F HA 0.468 4.994 4.527 -0.003 0.000 0.336 176 F C -0.211 175.594 175.800 0.008 0.000 1.114 176 F CA -0.195 57.809 58.000 0.007 0.000 0.987 176 F CB 1.467 40.472 39.000 0.007 0.000 1.130 176 F HN 0.453 nan 8.300 nan 0.000 0.458 177 S N 6.566 121.831 115.700 -0.724 0.000 2.568 177 S HA 0.887 5.356 4.470 -0.002 0.000 0.293 177 S C -1.086 173.064 174.600 -0.749 0.000 1.089 177 S CA -1.041 56.833 58.200 -0.543 0.000 0.945 177 S CB 2.548 65.594 63.200 -0.258 0.000 1.077 177 S HN 0.972 nan 8.310 nan 0.000 0.485 178 R N 0.011 120.272 120.500 -0.398 0.000 2.774 178 R HA 0.580 4.919 4.340 -0.002 0.000 0.272 178 R C -1.331 174.900 176.300 -0.115 0.000 1.000 178 R CA -0.754 55.194 56.100 -0.252 0.000 0.906 178 R CB 0.736 30.949 30.300 -0.145 0.000 1.227 178 R HN 0.542 nan 8.270 nan 0.000 0.468 179 T N 3.337 117.850 114.554 -0.069 0.000 2.901 179 T HA 0.218 4.567 4.350 -0.002 0.000 0.301 179 T C -2.059 172.635 174.700 -0.011 0.000 1.012 179 T CA -0.548 61.531 62.100 -0.035 0.000 1.135 179 T CB 0.643 69.498 68.868 -0.022 0.000 0.936 179 T HN 0.410 nan 8.240 nan 0.000 0.539 180 P HA 0.183 nan 4.420 nan 0.000 0.270 180 P C -0.255 177.050 177.300 0.008 0.000 1.223 180 P CA -0.726 62.376 63.100 0.003 0.000 0.785 180 P CB 0.179 31.876 31.700 -0.005 0.000 0.923 181 V N -0.248 119.671 119.914 0.009 0.000 2.788 181 V HA 0.056 4.175 4.120 -0.002 0.000 0.307 181 V C 0.459 176.545 176.094 -0.013 0.000 1.069 181 V CA -0.318 61.979 62.300 -0.005 0.000 1.173 181 V CB -0.517 31.285 31.823 -0.035 0.000 0.925 181 V HN 0.282 nan 8.190 nan 0.000 0.492 182 I N 5.764 126.328 120.570 -0.011 0.000 2.662 182 I HA 0.168 4.336 4.170 -0.002 0.000 0.285 182 I C -1.899 174.205 176.117 -0.022 0.000 1.161 182 I CA -1.074 60.219 61.300 -0.011 0.000 1.415 182 I CB 0.566 38.563 38.000 -0.004 0.000 1.385 182 I HN 0.570 nan 8.210 nan 0.000 0.552 183 P HA 0.140 nan 4.420 nan 0.000 0.271 183 P C -0.744 176.541 177.300 -0.025 0.000 1.216 183 P CA -0.033 63.053 63.100 -0.023 0.000 0.771 183 P CB 0.866 32.555 31.700 -0.019 0.000 0.864 184 V N -0.538 119.357 119.914 -0.031 0.000 3.159 184 V HA 0.892 5.011 4.120 -0.002 0.000 0.308 184 V C -0.302 175.772 176.094 -0.033 0.000 1.190 184 V CA -1.648 60.633 62.300 -0.032 0.000 1.037 184 V CB 1.430 33.230 31.823 -0.038 0.000 1.060 184 V HN 0.591 nan 8.190 nan 0.000 0.437 185 A N 1.397 124.198 122.820 -0.031 0.000 2.448 185 A HA 0.556 4.875 4.320 -0.002 0.000 0.239 185 A C 0.758 178.320 177.584 -0.036 0.000 1.080 185 A CA 0.356 52.374 52.037 -0.030 0.000 0.779 185 A CB -0.336 18.648 19.000 -0.028 0.000 1.026 185 A HN 1.312 nan 8.150 nan 0.000 0.499 186 S N 2.217 117.897 115.700 -0.033 0.000 2.558 186 S HA 0.252 4.721 4.470 -0.002 0.000 0.288 186 S C -2.147 172.429 174.600 -0.040 0.000 1.318 186 S CA -0.328 57.850 58.200 -0.037 0.000 1.056 186 S CB -0.211 62.969 63.200 -0.032 0.000 0.853 186 S HN 0.588 nan 8.310 nan 0.000 0.505 187 P HA 0.073 nan 4.420 nan 0.000 0.269 187 P C -0.558 176.717 177.300 -0.042 0.000 1.209 187 P CA -0.343 62.727 63.100 -0.049 0.000 0.776 187 P CB 0.350 32.016 31.700 -0.056 0.000 0.876 188 D N 3.694 124.069 120.400 -0.041 0.000 2.346 188 D HA 0.027 4.665 4.640 -0.002 0.000 0.260 188 D C -1.260 175.019 176.300 -0.036 0.000 1.252 188 D CA -2.042 51.937 54.000 -0.035 0.000 0.895 188 D CB 0.386 41.166 40.800 -0.033 0.000 1.097 188 D HN 0.180 nan 8.370 nan 0.000 0.489 189 P HA -0.112 nan 4.420 nan 0.000 0.222 189 P C 0.890 178.173 177.300 -0.030 0.000 1.147 189 P CA 0.612 63.693 63.100 -0.033 0.000 0.790 189 P CB 0.147 31.830 31.700 -0.028 0.000 0.780 190 A N -0.166 122.639 122.820 -0.026 0.000 2.172 190 A HA -0.055 4.263 4.320 -0.002 0.000 0.216 190 A C 2.219 179.789 177.584 -0.023 0.000 1.154 190 A CA 0.620 52.644 52.037 -0.022 0.000 0.701 190 A CB -1.471 17.517 19.000 -0.019 0.000 0.789 190 A HN 0.143 nan 8.150 nan 0.000 0.465 191 L N 0.067 121.272 121.223 -0.029 0.000 2.187 191 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 191 L C 2.579 179.432 176.870 -0.028 0.000 1.100 191 L CA 1.319 56.140 54.840 -0.031 0.000 0.765 191 L CB -0.681 41.353 42.059 -0.042 0.000 0.904 191 L HN 0.471 nan 8.230 nan 0.000 0.437 192 V N -3.054 116.842 119.914 -0.031 0.000 2.568 192 V HA -0.201 3.918 4.120 -0.002 0.000 0.253 192 V C 1.567 177.658 176.094 -0.005 0.000 1.072 192 V CA 1.934 64.218 62.300 -0.027 0.000 1.084 192 V CB -0.655 31.147 31.823 -0.035 0.000 0.676 192 V HN 0.511 nan 8.190 nan 0.000 0.469 193 N N 0.526 119.222 118.700 -0.006 0.000 2.236 193 N HA 0.105 4.843 4.740 -0.002 0.000 0.196 193 N C 0.471 175.982 175.510 0.001 0.000 1.114 193 N CA 0.006 53.057 53.050 0.002 0.000 0.859 193 N CB -0.330 38.156 38.487 -0.002 0.000 0.982 193 N HN 0.576 nan 8.380 nan 0.000 0.493 194 N N 2.617 121.315 118.700 -0.003 0.000 2.458 194 N HA 0.006 4.745 4.740 -0.002 0.000 0.258 194 N C -1.619 173.892 175.510 0.002 0.000 1.219 194 N CA -0.930 52.117 53.050 -0.005 0.000 0.902 194 N CB 1.524 40.004 38.487 -0.011 0.000 1.076 194 N HN -0.063 nan 8.380 nan 0.000 0.455 195 P HA -0.135 nan 4.420 nan 0.000 0.220 195 P C 1.437 178.737 177.300 -0.001 0.000 1.144 195 P CA 0.493 63.592 63.100 -0.001 0.000 0.800 195 P CB 0.280 31.978 31.700 -0.005 0.000 0.772 196 V N -0.591 119.321 119.914 -0.003 0.000 2.594 196 V HA -0.183 3.935 4.120 -0.002 0.000 0.253 196 V C 2.162 178.262 176.094 0.011 0.000 1.069 196 V CA 1.525 63.823 62.300 -0.004 0.000 1.082 196 V CB -0.698 31.118 31.823 -0.012 0.000 0.680 196 V HN -0.065 nan 8.190 nan 0.000 0.469 197 V N 0.391 120.322 119.914 0.030 0.000 2.270 197 V HA -0.188 3.930 4.120 -0.002 0.000 0.245 197 V C 2.771 178.902 176.094 0.061 0.000 1.043 197 V CA 2.128 64.478 62.300 0.084 0.000 1.014 197 V CB -1.176 30.710 31.823 0.105 0.000 0.645 197 V HN 0.617 nan 8.190 nan 0.000 0.447 198 A N -0.184 122.650 122.820 0.023 0.000 1.969 198 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 198 A C 2.336 179.888 177.584 -0.054 0.000 1.169 198 A CA 1.892 53.914 52.037 -0.025 0.000 0.635 198 A CB -0.643 18.349 19.000 -0.012 0.000 0.810 198 A HN 0.573 nan 8.150 nan 0.000 0.445 199 A N -1.266 121.536 122.820 -0.031 0.000 2.014 199 A HA 0.018 4.336 4.320 -0.002 0.000 0.218 199 A C 2.169 179.726 177.584 -0.044 0.000 1.163 199 A CA 2.012 54.028 52.037 -0.034 0.000 0.652 199 A CB -0.687 18.299 19.000 -0.022 0.000 0.808 199 A HN 0.409 nan 8.150 nan 0.000 0.449 200 T N -1.026 113.505 114.554 -0.039 0.000 3.031 200 T HA -0.001 4.347 4.350 -0.002 0.000 0.254 200 T C 1.730 176.384 174.700 -0.076 0.000 1.060 200 T CA 0.783 62.862 62.100 -0.034 0.000 1.135 200 T CB -0.035 68.831 68.868 -0.003 0.000 0.896 200 T HN 0.686 nan 8.240 nan 0.000 0.472 201 E N 1.548 121.632 120.200 -0.192 0.000 2.136 201 E HA -0.202 4.147 4.350 -0.002 0.000 0.202 201 E C -0.901 175.502 176.600 -0.330 0.000 1.019 201 E CA 1.606 57.673 56.400 -0.554 0.000 0.819 201 E CB -0.595 28.537 29.700 -0.946 0.000 0.739 201 E HN 0.347 nan 8.360 nan 0.000 0.458 202 P HA -0.062 nan 4.420 nan 0.000 0.219 202 P C 0.836 178.114 177.300 -0.035 0.000 1.146 202 P CA 1.278 64.322 63.100 -0.093 0.000 0.808 202 P CB 0.137 31.798 31.700 -0.065 0.000 0.779 203 S N -1.453 114.237 115.700 -0.018 0.000 2.575 203 S HA 0.098 4.566 4.470 -0.002 0.000 0.215 203 S C 0.615 175.286 174.600 0.119 0.000 0.966 203 S CA 0.019 58.239 58.200 0.033 0.000 0.911 203 S CB -0.101 63.116 63.200 0.029 0.000 0.780 203 S HN -0.093 nan 8.310 nan 0.000 0.514 204 V N 3.300 123.300 119.914 0.144 0.000 2.347 204 V HA 0.486 4.604 4.120 -0.002 0.000 0.280 204 V C 0.019 176.356 176.094 0.406 0.000 1.021 204 V CA -0.748 61.733 62.300 0.302 0.000 0.847 204 V CB 1.134 33.173 31.823 0.361 0.000 0.990 204 V HN 0.227 nan 8.190 nan 0.000 0.444 205 V N 2.171 122.307 119.914 0.370 0.000 2.919 205 V HA 0.679 4.797 4.120 -0.002 0.000 0.316 205 V C -0.317 175.839 176.094 0.104 0.000 1.077 205 V CA -1.122 61.315 62.300 0.229 0.000 0.977 205 V CB 1.843 33.728 31.823 0.104 0.000 1.039 205 V HN 0.788 nan 8.190 nan 0.000 0.441 206 K N 2.347 122.586 120.400 -0.267 0.000 2.172 206 K HA 0.653 4.971 4.320 -0.002 0.000 0.276 206 K C -1.152 175.469 176.600 0.035 0.000 1.013 206 K CA -0.692 55.362 56.287 -0.390 0.000 0.913 206 K CB 1.202 33.230 32.500 -0.787 0.000 1.055 206 K HN 0.809 nan 8.250 nan 0.000 0.461 207 I N 4.069 124.680 120.570 0.069 0.000 2.433 207 I HA 0.371 4.539 4.170 -0.002 0.000 0.292 207 I C -0.274 175.927 176.117 0.139 0.000 1.001 207 I CA -0.894 60.478 61.300 0.120 0.000 1.119 207 I CB 1.888 39.938 38.000 0.084 0.000 1.289 207 I HN 0.557 nan 8.210 nan 0.000 0.438 208 R N 4.092 124.710 120.500 0.198 0.000 2.439 208 R HA 0.579 4.917 4.340 -0.002 0.000 0.310 208 R C -1.397 174.977 176.300 0.124 0.000 0.955 208 R CA -0.284 55.919 56.100 0.172 0.000 0.853 208 R CB 1.695 32.155 30.300 0.266 0.000 1.171 208 R HN 0.672 nan 8.270 nan 0.000 0.449 209 S N 5.201 120.957 115.700 0.092 0.000 2.552 209 S HA 0.403 4.872 4.470 -0.002 0.000 0.314 209 S C -0.420 174.218 174.600 0.062 0.000 1.099 209 S CA -0.743 57.499 58.200 0.071 0.000 1.070 209 S CB 1.152 64.394 63.200 0.070 0.000 0.998 209 S HN 0.479 nan 8.310 nan 0.000 0.474 210 L N 2.690 123.943 121.223 0.050 0.000 2.319 210 L HA 0.564 4.903 4.340 -0.002 0.000 0.280 210 L C 0.453 177.344 176.870 0.035 0.000 1.099 210 L CA -0.417 54.448 54.840 0.041 0.000 0.828 210 L CB 0.641 42.720 42.059 0.033 0.000 1.150 210 L HN 0.780 nan 8.230 nan 0.000 0.442 211 A N 5.392 128.234 122.820 0.036 0.000 3.258 211 A HA 0.436 4.754 4.320 -0.002 0.000 0.318 211 A C -1.668 175.933 177.584 0.027 0.000 0.990 211 A CA -0.987 51.071 52.037 0.034 0.000 0.885 211 A CB 0.147 19.175 19.000 0.048 0.000 1.090 211 A HN 0.521 nan 8.150 nan 0.000 0.479 212 P HA -0.197 nan 4.420 nan 0.000 0.219 212 P C 1.332 178.640 177.300 0.013 0.000 1.146 212 P CA 0.934 64.044 63.100 0.016 0.000 0.808 212 P CB 0.171 31.878 31.700 0.011 0.000 0.779 213 R N -0.709 119.797 120.500 0.011 0.000 2.152 213 R HA -0.063 4.275 4.340 -0.002 0.000 0.232 213 R C 1.540 177.849 176.300 0.015 0.000 1.117 213 R CA 1.400 57.505 56.100 0.008 0.000 0.981 213 R CB -0.482 29.819 30.300 0.002 0.000 0.870 213 R HN 0.267 nan 8.270 nan 0.000 0.451 214 c N -0.276 118.338 118.600 0.024 0.000 2.906 214 c HA 0.201 4.770 4.570 -0.002 0.000 0.274 214 c C 0.263 174.371 174.090 0.030 0.000 1.257 214 c CA -0.521 55.827 56.329 0.032 0.000 1.695 214 c CB -0.365 42.174 42.510 0.048 0.000 1.958 214 c HN 0.518 nan 8.230 nan 0.000 0.619 215 Q N 0.410 120.225 119.800 0.025 0.000 2.453 215 Q HA -0.220 4.119 4.340 -0.002 0.000 0.294 215 Q C -0.472 175.545 176.000 0.028 0.000 1.295 215 Q CA 1.007 56.824 55.803 0.023 0.000 0.853 215 Q CB -1.239 27.510 28.738 0.019 0.000 1.193 215 Q HN 0.726 nan 8.270 nan 0.000 0.461 216 K N -0.556 119.864 120.400 0.033 0.000 2.536 216 K HA 0.661 4.979 4.320 -0.002 0.000 0.269 216 K C -0.962 175.663 176.600 0.042 0.000 0.965 216 K CA -0.847 55.464 56.287 0.040 0.000 0.860 216 K CB 2.474 35.003 32.500 0.049 0.000 1.423 216 K HN -0.078 nan 8.250 nan 0.000 0.438 217 V N 3.074 123.015 119.914 0.044 0.000 2.398 217 V HA 0.380 4.499 4.120 -0.002 0.000 0.286 217 V C -0.424 175.705 176.094 0.059 0.000 1.026 217 V CA -0.817 61.513 62.300 0.050 0.000 0.868 217 V CB 1.137 32.986 31.823 0.043 0.000 0.982 217 V HN 0.530 nan 8.190 nan 0.000 0.443 218 L N 4.979 126.244 121.223 0.071 0.000 2.307 218 L HA 0.592 4.931 4.340 -0.002 0.000 0.282 218 L C 0.054 176.975 176.870 0.084 0.000 1.051 218 L CA -0.203 54.688 54.840 0.085 0.000 0.804 218 L CB 1.421 43.540 42.059 0.100 0.000 1.197 218 L HN 0.644 nan 8.230 nan 0.000 0.431 219 E N 1.454 121.706 120.200 0.088 0.000 2.248 219 E HA 0.685 5.033 4.350 -0.002 0.000 0.267 219 E C -0.399 176.264 176.600 0.105 0.000 0.877 219 E CA -0.516 55.934 56.400 0.084 0.000 0.759 219 E CB 2.559 32.296 29.700 0.060 0.000 1.182 219 E HN 0.731 nan 8.360 nan 0.000 0.418 220 G N 1.038 109.903 108.800 0.109 0.000 2.871 220 G HA2 0.531 4.490 3.960 -0.002 0.000 0.282 220 G HA3 0.531 4.490 3.960 -0.002 0.000 0.282 220 G C -0.960 174.040 174.900 0.167 0.000 1.212 220 G CA -0.336 44.846 45.100 0.136 0.000 0.812 220 G HN 0.359 nan 8.290 nan 0.000 0.547 221 T N -1.086 113.587 114.554 0.198 0.000 2.916 221 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 221 T C -0.015 174.823 174.700 0.229 0.000 1.055 221 T CA 0.175 62.445 62.100 0.283 0.000 1.009 221 T CB 1.842 70.920 68.868 0.351 0.000 1.118 221 T HN 1.217 nan 8.240 nan 0.000 0.497 222 G N 0.531 109.484 108.800 0.255 0.000 2.788 222 G HA2 0.823 4.782 3.960 -0.002 0.000 0.293 222 G HA3 0.823 4.782 3.960 -0.002 0.000 0.293 222 G C -1.900 173.191 174.900 0.319 0.000 1.392 222 G CA -0.947 44.273 45.100 0.200 0.000 0.810 222 G HN 0.754 nan 8.290 nan 0.000 0.508 223 F N -1.773 118.217 119.950 0.068 0.000 2.654 223 F HA 0.698 5.229 4.527 0.007 0.000 0.308 223 F C -0.694 175.103 175.800 -0.006 0.000 1.108 223 F CA -1.526 56.496 58.000 0.037 0.000 0.957 223 F CB 1.424 40.438 39.000 0.022 0.000 1.309 223 F HN 0.377 nan 8.300 nan 0.000 0.446 224 V N 3.490 123.446 119.914 0.070 0.000 2.470 224 V HA 0.103 4.221 4.120 -0.002 0.000 0.276 224 V C 1.060 177.139 176.094 -0.025 0.000 1.040 224 V CA 0.092 62.371 62.300 -0.035 0.000 1.008 224 V CB 0.640 32.451 31.823 -0.021 0.000 0.990 224 V HN 0.856 nan 8.190 nan 0.000 0.477 225 I N 1.451 121.960 120.570 -0.101 0.000 4.035 225 I HA 0.438 4.607 4.170 -0.002 0.000 0.321 225 I C 0.756 176.870 176.117 -0.005 0.000 1.289 225 I CA 0.334 61.604 61.300 -0.049 0.000 1.236 225 I CB 0.635 38.618 38.000 -0.029 0.000 1.076 225 I HN 0.543 nan 8.210 nan 0.000 0.418 226 S N -0.026 115.659 115.700 -0.024 0.000 2.595 226 S HA 0.463 4.931 4.470 -0.002 0.000 0.270 226 S C -2.837 171.741 174.600 -0.036 0.000 1.145 226 S CA -0.790 57.401 58.200 -0.014 0.000 0.825 226 S CB 1.377 64.577 63.200 0.000 0.000 1.107 226 S HN -0.163 nan 8.310 nan 0.000 0.461 227 P HA 0.212 nan 4.420 nan 0.000 0.262 227 P C -0.640 176.620 177.300 -0.067 0.000 1.182 227 P CA 1.040 64.110 63.100 -0.049 0.000 0.761 227 P CB 0.058 31.737 31.700 -0.035 0.000 0.795 228 D N 0.675 121.018 120.400 -0.094 0.000 3.012 228 D HA -0.170 4.468 4.640 -0.002 0.000 0.222 228 D C -0.216 176.027 176.300 -0.096 0.000 1.167 228 D CA 1.254 55.187 54.000 -0.113 0.000 0.854 228 D CB -0.802 39.925 40.800 -0.121 0.000 1.107 228 D HN 0.382 nan 8.370 nan 0.000 0.421 229 R N -0.260 120.187 120.500 -0.088 0.000 2.538 229 R HA 0.653 4.992 4.340 -0.002 0.000 0.292 229 R C -0.700 175.533 176.300 -0.111 0.000 1.008 229 R CA -0.704 55.346 56.100 -0.083 0.000 0.896 229 R CB 2.226 32.491 30.300 -0.059 0.000 1.187 229 R HN -0.072 nan 8.270 nan 0.000 0.440 230 V N 4.068 123.906 119.914 -0.126 0.000 2.540 230 V HA 0.489 4.607 4.120 -0.002 0.000 0.302 230 V C 0.134 176.089 176.094 -0.231 0.000 1.035 230 V CA -0.786 61.406 62.300 -0.181 0.000 0.873 230 V CB 2.194 33.944 31.823 -0.122 0.000 0.992 230 V HN 0.676 nan 8.190 nan 0.000 0.428 231 M N 3.880 123.212 119.600 -0.448 0.000 2.318 231 M HA 0.669 5.148 4.480 -0.002 0.000 0.347 231 M C -0.295 175.804 176.300 -0.335 0.000 1.175 231 M CA 0.372 55.420 55.300 -0.420 0.000 1.075 231 M CB 1.755 34.020 32.600 -0.559 0.000 1.614 231 M HN 0.824 nan 8.290 nan 0.000 0.456 232 T N 2.174 116.649 114.554 -0.132 0.000 2.671 232 T HA 0.440 4.788 4.350 -0.002 0.000 0.300 232 T C -1.204 173.471 174.700 -0.042 0.000 1.238 232 T CA -0.784 61.297 62.100 -0.032 0.000 1.020 232 T CB 1.278 70.137 68.868 -0.014 0.000 1.503 232 T HN 0.877 nan 8.240 nan 0.000 0.497 233 N N 0.380 119.028 118.700 -0.087 0.000 2.513 233 N HA 0.498 5.237 4.740 -0.002 0.000 0.274 233 N C 1.247 176.632 175.510 -0.209 0.000 1.189 233 N CA 0.013 52.947 53.050 -0.194 0.000 0.975 233 N CB 1.092 39.320 38.487 -0.431 0.000 1.157 233 N HN 0.668 nan 8.380 nan 0.000 0.465 234 A N 1.242 123.925 122.820 -0.229 0.000 1.940 234 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 234 A C 1.726 179.306 177.584 -0.006 0.000 1.176 234 A CA 1.418 53.307 52.037 -0.247 0.000 0.631 234 A CB -0.986 17.600 19.000 -0.690 0.000 0.814 234 A HN 0.944 nan 8.150 nan 0.000 0.446 235 H N -1.426 117.640 119.070 -0.006 0.000 2.545 235 H HA 0.070 4.626 4.556 0.001 0.000 0.282 235 H C 1.493 176.884 175.328 0.105 0.000 1.020 235 H CA 1.236 57.321 56.048 0.061 0.000 1.243 235 H CB -0.488 29.295 29.762 0.035 0.000 1.377 235 H HN 0.239 nan 8.280 nan 0.000 0.581 236 V N 1.832 121.663 119.914 -0.138 0.000 2.809 236 V HA -0.149 3.970 4.120 -0.002 0.000 0.256 236 V C 2.443 178.588 176.094 0.085 0.000 1.080 236 V CA 1.318 63.614 62.300 -0.007 0.000 1.102 236 V CB 0.205 31.987 31.823 -0.068 0.000 0.705 236 V HN 0.599 nan 8.190 nan 0.000 0.475 237 V N -3.074 116.916 119.914 0.126 0.000 3.432 237 V HA 0.599 4.717 4.120 -0.002 0.000 0.298 237 V C 0.910 177.104 176.094 0.168 0.000 1.464 237 V CA -0.056 62.327 62.300 0.138 0.000 1.046 237 V CB -0.131 31.770 31.823 0.130 0.000 0.887 237 V HN 0.221 nan 8.190 nan 0.000 0.441 238 A N 1.259 124.232 122.820 0.255 0.000 2.548 238 A HA 0.483 4.801 4.320 -0.002 0.000 0.247 238 A C 1.721 179.402 177.584 0.161 0.000 1.067 238 A CA 1.020 53.228 52.037 0.284 0.000 0.757 238 A CB -0.817 18.406 19.000 0.371 0.000 0.996 238 A HN 2.067 nan 8.150 nan 0.000 0.504 239 G N 1.727 110.578 108.800 0.085 0.000 2.179 239 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 239 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 239 G C 0.656 175.568 174.900 0.020 0.000 0.977 239 G CA 1.033 46.160 45.100 0.046 0.000 0.641 239 G HN 2.162 nan 8.290 nan 0.000 0.533 240 S N 0.109 115.820 115.700 0.019 0.000 2.632 240 S HA 0.568 5.037 4.470 -0.002 0.000 0.267 240 S C 0.917 175.512 174.600 -0.009 0.000 1.276 240 S CA 0.423 58.632 58.200 0.016 0.000 0.998 240 S CB 1.549 64.768 63.200 0.032 0.000 0.953 240 S HN 1.012 nan 8.310 nan 0.000 0.547 241 N N 0.104 118.802 118.700 -0.002 0.000 2.160 241 N HA 0.135 4.874 4.740 -0.002 0.000 0.226 241 N C -0.651 174.856 175.510 -0.005 0.000 1.256 241 N CA -0.434 52.609 53.050 -0.011 0.000 0.890 241 N CB -0.100 38.380 38.487 -0.011 0.000 1.116 241 N HN 0.698 nan 8.380 nan 0.000 0.517 242 N N 0.151 118.854 118.700 0.005 0.000 2.452 242 N HA 0.267 5.005 4.740 -0.002 0.000 0.277 242 N C -2.113 173.406 175.510 0.016 0.000 1.078 242 N CA -0.228 52.826 53.050 0.007 0.000 0.947 242 N CB 2.455 40.947 38.487 0.009 0.000 1.655 242 N HN -0.175 nan 8.380 nan 0.000 0.490 243 V N 2.215 122.135 119.914 0.010 0.000 2.531 243 V HA 0.520 4.639 4.120 -0.002 0.000 0.301 243 V C -0.221 175.870 176.094 -0.005 0.000 1.034 243 V CA -0.397 61.914 62.300 0.017 0.000 0.865 243 V CB 1.760 33.594 31.823 0.019 0.000 0.995 243 V HN 0.649 nan 8.190 nan 0.000 0.424 244 T N 3.885 118.434 114.554 -0.009 0.000 2.829 244 T HA 0.628 4.977 4.350 -0.002 0.000 0.280 244 T C -0.490 174.129 174.700 -0.135 0.000 0.999 244 T CA -0.452 61.575 62.100 -0.121 0.000 0.983 244 T CB 1.952 70.694 68.868 -0.211 0.000 0.968 244 T HN 0.329 nan 8.240 nan 0.000 0.446 245 V N 3.515 123.326 119.914 -0.172 0.000 2.435 245 V HA 0.446 4.564 4.120 -0.002 0.000 0.290 245 V C -1.218 174.774 176.094 -0.169 0.000 1.030 245 V CA -0.785 61.471 62.300 -0.072 0.000 0.881 245 V CB 0.923 32.745 31.823 -0.003 0.000 0.983 245 V HN 0.803 nan 8.190 nan 0.000 0.445 246 Y N 2.845 123.186 120.300 0.068 0.000 2.335 246 Y HA 0.748 5.298 4.550 -0.001 0.000 0.338 246 Y C 0.341 176.296 175.900 0.091 0.000 0.977 246 Y CA -0.530 57.626 58.100 0.093 0.000 1.114 246 Y CB 1.928 40.372 38.460 -0.027 0.000 1.182 246 Y HN 0.699 nan 8.280 nan 0.000 0.463 247 A N 1.530 124.549 122.820 0.331 0.000 2.374 247 A HA 0.624 4.943 4.320 -0.002 0.000 0.305 247 A C 0.588 178.320 177.584 0.246 0.000 1.053 247 A CA -0.420 51.742 52.037 0.209 0.000 0.726 247 A CB 0.840 19.864 19.000 0.041 0.000 1.229 247 A HN 1.373 nan 8.150 nan 0.000 0.431 248 G N 0.862 109.759 108.800 0.161 0.000 2.341 248 G HA2 0.181 4.140 3.960 -0.002 0.000 0.292 248 G HA3 0.181 4.140 3.960 -0.002 0.000 0.292 248 G C 0.886 175.874 174.900 0.146 0.000 1.021 248 G CA 1.869 47.048 45.100 0.132 0.000 0.905 248 G HN 2.730 nan 8.290 nan 0.000 0.508 249 D N -2.978 117.520 120.400 0.164 0.000 2.870 249 D HA 0.114 4.753 4.640 -0.002 0.000 0.228 249 D C 0.527 176.925 176.300 0.163 0.000 1.147 249 D CA 2.396 56.485 54.000 0.149 0.000 0.757 249 D CB -1.925 38.931 40.800 0.094 0.000 1.091 249 D HN 1.864 nan 8.370 nan 0.000 0.429 250 K N 0.126 120.648 120.400 0.204 0.000 2.427 250 K HA 0.773 5.092 4.320 -0.002 0.000 0.252 250 K C -3.206 173.369 176.600 -0.042 0.000 0.931 250 K CA -0.980 55.340 56.287 0.055 0.000 0.793 250 K CB 2.706 35.199 32.500 -0.011 0.000 1.211 250 K HN 0.336 nan 8.250 nan 0.000 0.426 251 P HA 0.466 nan 4.420 nan 0.000 0.284 251 P C -1.037 175.831 177.300 -0.720 0.000 1.253 251 P CA -0.417 62.354 63.100 -0.549 0.000 0.800 251 P CB 0.413 31.863 31.700 -0.417 0.000 0.961 252 F N -0.083 119.690 119.950 -0.295 0.000 2.547 252 F HA 0.290 4.824 4.527 0.011 0.000 0.316 252 F C 0.923 176.626 175.800 -0.162 0.000 1.121 252 F CA -0.773 57.132 58.000 -0.159 0.000 0.911 252 F CB 1.797 40.732 39.000 -0.110 0.000 1.179 252 F HN 0.207 nan 8.300 nan 0.000 0.443 253 E N 1.891 122.106 120.200 0.026 0.000 2.392 253 E HA 0.502 4.851 4.350 -0.002 0.000 0.264 253 E C -0.552 176.064 176.600 0.027 0.000 1.024 253 E CA -0.166 56.235 56.400 0.003 0.000 0.903 253 E CB 0.979 30.679 29.700 0.001 0.000 0.963 253 E HN 0.625 nan 8.360 nan 0.000 0.432 254 A N 2.539 125.360 122.820 0.001 0.000 2.454 254 A HA 0.613 4.932 4.320 -0.002 0.000 0.302 254 A C -0.691 176.889 177.584 -0.007 0.000 1.079 254 A CA -0.649 51.386 52.037 -0.004 0.000 0.731 254 A CB 2.033 21.029 19.000 -0.007 0.000 1.299 254 A HN 0.474 nan 8.150 nan 0.000 0.413 255 T N 1.004 115.552 114.554 -0.011 0.000 2.841 255 T HA 0.481 4.829 4.350 -0.002 0.000 0.283 255 T C -0.556 174.141 174.700 -0.005 0.000 1.000 255 T CA -0.341 61.753 62.100 -0.010 0.000 0.977 255 T CB 1.394 70.255 68.868 -0.013 0.000 0.979 255 T HN 0.500 nan 8.240 nan 0.000 0.446 256 V N 4.534 124.448 119.914 0.000 0.000 2.405 256 V HA 0.118 4.237 4.120 -0.002 0.000 0.264 256 V C 1.392 177.498 176.094 0.020 0.000 1.048 256 V CA -0.024 62.287 62.300 0.019 0.000 0.966 256 V CB 0.508 32.344 31.823 0.022 0.000 1.015 256 V HN 0.883 nan 8.190 nan 0.000 0.477 257 V N 1.646 121.574 119.914 0.022 0.000 3.661 257 V HA 0.410 4.528 4.120 -0.002 0.000 0.271 257 V C 0.644 176.758 176.094 0.033 0.000 1.315 257 V CA 0.539 62.849 62.300 0.017 0.000 1.072 257 V CB 0.709 32.532 31.823 0.001 0.000 0.830 257 V HN 0.659 nan 8.190 nan 0.000 0.443 258 S N -0.440 115.293 115.700 0.054 0.000 2.546 258 S HA 0.719 5.187 4.470 -0.002 0.000 0.272 258 S C -1.900 172.781 174.600 0.134 0.000 1.140 258 S CA -0.494 57.747 58.200 0.068 0.000 0.920 258 S CB 2.120 65.334 63.200 0.023 0.000 1.083 258 S HN 0.552 nan 8.310 nan 0.000 0.476 259 Y N 3.237 123.531 120.300 -0.011 0.000 2.323 259 Y HA 0.507 5.053 4.550 -0.006 0.000 0.322 259 Y C -1.699 174.196 175.900 -0.007 0.000 1.133 259 Y CA -0.574 57.522 58.100 -0.006 0.000 1.093 259 Y CB 1.447 39.915 38.460 0.014 0.000 1.203 259 Y HN 0.656 nan 8.280 nan 0.000 0.427 260 D N 8.843 128.994 120.400 -0.415 0.000 2.421 260 D HA 0.329 4.968 4.640 -0.002 0.000 0.254 260 D C -2.434 173.593 176.300 -0.454 0.000 1.238 260 D CA -2.135 51.688 54.000 -0.295 0.000 0.919 260 D CB 2.543 43.239 40.800 -0.173 0.000 1.152 260 D HN 0.335 nan 8.370 nan 0.000 0.552 261 P HA 0.049 nan 4.420 nan 0.000 0.241 261 P C 0.868 177.966 177.300 -0.337 0.000 1.191 261 P CA 0.166 62.974 63.100 -0.487 0.000 0.771 261 P CB 0.765 32.170 31.700 -0.490 0.000 0.929 262 S N -0.094 115.473 115.700 -0.222 0.000 2.355 262 S HA -0.017 4.452 4.470 -0.002 0.000 0.216 262 S C 2.014 176.498 174.600 -0.193 0.000 1.037 262 S CA 0.783 58.882 58.200 -0.167 0.000 0.955 262 S CB -0.943 62.195 63.200 -0.103 0.000 0.877 262 S HN -0.032 nan 8.310 nan 0.000 0.488 263 V N 1.551 121.349 119.914 -0.192 0.000 2.548 263 V HA -0.037 4.081 4.120 -0.002 0.000 0.249 263 V C 0.625 176.559 176.094 -0.266 0.000 1.055 263 V CA 1.180 63.357 62.300 -0.206 0.000 1.065 263 V CB -0.836 30.889 31.823 -0.164 0.000 0.681 263 V HN 0.594 nan 8.190 nan 0.000 0.462 264 D N -0.490 119.744 120.400 -0.277 0.000 2.786 264 D HA -0.138 4.500 4.640 -0.002 0.000 0.243 264 D C -0.851 175.311 176.300 -0.230 0.000 1.084 264 D CA 0.439 54.275 54.000 -0.274 0.000 0.731 264 D CB -1.128 39.526 40.800 -0.242 0.000 1.079 264 D HN 0.225 nan 8.370 nan 0.000 0.435 265 V N 0.036 119.803 119.914 -0.245 0.000 2.841 265 V HA 0.956 5.075 4.120 -0.002 0.000 0.310 265 V C 0.216 176.199 176.094 -0.185 0.000 1.090 265 V CA -0.291 61.909 62.300 -0.167 0.000 0.930 265 V CB 1.985 33.741 31.823 -0.112 0.000 1.014 265 V HN 0.500 nan 8.190 nan 0.000 0.425 266 A N 4.753 127.508 122.820 -0.108 0.000 2.401 266 A HA 0.956 5.275 4.320 -0.002 0.000 0.310 266 A C -1.104 176.461 177.584 -0.031 0.000 1.075 266 A CA -0.595 51.423 52.037 -0.031 0.000 0.746 266 A CB 1.328 20.372 19.000 0.072 0.000 1.277 266 A HN 0.734 nan 8.150 nan 0.000 0.425 267 I N 1.903 122.467 120.570 -0.009 0.000 2.433 267 I HA 0.366 4.534 4.170 -0.002 0.000 0.292 267 I C -0.870 175.238 176.117 -0.016 0.000 1.001 267 I CA -0.403 60.878 61.300 -0.032 0.000 1.119 267 I CB 1.717 39.699 38.000 -0.030 0.000 1.289 267 I HN 0.480 nan 8.210 nan 0.000 0.438 268 L N 5.485 126.686 121.223 -0.038 0.000 2.317 268 L HA 0.681 5.020 4.340 -0.002 0.000 0.281 268 L C 0.209 177.054 176.870 -0.043 0.000 1.024 268 L CA -0.762 54.061 54.840 -0.029 0.000 0.810 268 L CB 1.736 43.776 42.059 -0.031 0.000 1.240 268 L HN 0.619 nan 8.230 nan 0.000 0.427 269 A N 3.435 126.234 122.820 -0.035 0.000 2.320 269 A HA 0.629 4.947 4.320 -0.002 0.000 0.287 269 A C -0.284 177.270 177.584 -0.050 0.000 1.181 269 A CA -0.335 51.674 52.037 -0.047 0.000 0.831 269 A CB 0.591 19.567 19.000 -0.040 0.000 1.102 269 A HN 0.465 nan 8.150 nan 0.000 0.513 270 V N 5.390 125.261 119.914 -0.072 0.000 2.454 270 V HA 0.227 4.346 4.120 -0.002 0.000 0.267 270 V C -2.620 173.413 176.094 -0.102 0.000 0.993 270 V CA -1.422 60.838 62.300 -0.067 0.000 0.836 270 V CB 1.020 32.786 31.823 -0.094 0.000 1.055 270 V HN 0.732 nan 8.190 nan 0.000 0.452 271 P HA 0.135 nan 4.420 nan 0.000 0.265 271 P C 0.198 177.389 177.300 -0.182 0.000 1.193 271 P CA 0.642 63.573 63.100 -0.281 0.000 0.765 271 P CB -0.023 31.491 31.700 -0.310 0.000 0.823 272 H N -1.656 117.420 119.070 0.012 0.000 2.862 272 H HA -0.189 4.372 4.556 0.008 0.000 0.290 272 H C 0.066 175.356 175.328 -0.063 0.000 1.211 272 H CA -0.332 55.733 56.048 0.029 0.000 1.140 272 H CB -2.034 27.793 29.762 0.108 0.000 1.341 272 H HN 0.227 nan 8.280 nan 0.000 0.392 273 L N 1.817 122.923 121.223 -0.195 0.000 2.369 273 L HA 0.237 4.576 4.340 -0.002 0.000 0.279 273 L C -1.336 175.352 176.870 -0.303 0.000 1.108 273 L CA -1.550 52.966 54.840 -0.540 0.000 0.852 273 L CB 0.964 42.746 42.059 -0.461 0.000 1.169 273 L HN -0.159 nan 8.230 nan 0.000 0.452 274 P HA -0.001 nan 4.420 nan 0.000 0.216 274 P C -2.025 175.222 177.300 -0.089 0.000 1.153 274 P CA 0.458 63.497 63.100 -0.103 0.000 0.848 274 P CB -1.025 30.659 31.700 -0.026 0.000 0.787 275 P HA 0.159 nan 4.420 nan 0.000 0.272 275 P C -2.524 174.742 177.300 -0.056 0.000 1.230 275 P CA -1.280 61.781 63.100 -0.066 0.000 0.788 275 P CB -0.476 31.188 31.700 -0.059 0.000 0.949 276 P HA 0.311 nan 4.420 nan 0.000 0.278 276 P C -2.586 174.700 177.300 -0.022 0.000 1.258 276 P CA -1.958 61.125 63.100 -0.028 0.000 0.811 276 P CB -0.467 31.221 31.700 -0.021 0.000 1.063 277 P HA 0.245 nan 4.420 nan 0.000 0.274 277 P C -0.377 176.916 177.300 -0.013 0.000 1.237 277 P CA -0.048 63.045 63.100 -0.012 0.000 0.793 277 P CB 0.706 32.398 31.700 -0.013 0.000 0.977 278 L N 0.651 121.867 121.223 -0.010 0.000 2.360 278 L HA 0.459 4.798 4.340 -0.002 0.000 0.271 278 L C 0.183 176.980 176.870 -0.121 0.000 1.057 278 L CA -1.245 53.559 54.840 -0.059 0.000 0.803 278 L CB 1.362 43.377 42.059 -0.073 0.000 1.207 278 L HN 0.083 nan 8.230 nan 0.000 0.445 279 V N 1.101 120.945 119.914 -0.116 0.000 2.472 279 V HA 0.313 4.432 4.120 -0.002 0.000 0.290 279 V C -0.154 175.862 176.094 -0.131 0.000 1.037 279 V CA -0.583 61.667 62.300 -0.082 0.000 0.908 279 V CB 1.384 33.207 31.823 -0.000 0.000 0.985 279 V HN 0.352 nan 8.190 nan 0.000 0.454 280 F N 2.541 122.537 119.950 0.076 0.000 2.495 280 F HA 0.443 4.954 4.527 -0.027 0.000 0.365 280 F C 1.118 176.947 175.800 0.048 0.000 1.090 280 F CA 0.046 58.088 58.000 0.071 0.000 1.235 280 F CB 0.667 39.719 39.000 0.087 0.000 1.119 280 F HN 0.626 nan 8.300 nan 0.000 0.562 281 A N 2.921 125.878 122.820 0.229 0.000 2.511 281 A HA 0.393 4.711 4.320 -0.002 0.000 0.242 281 A C 1.112 178.783 177.584 0.145 0.000 1.069 281 A CA 0.176 52.299 52.037 0.142 0.000 0.763 281 A CB 0.104 19.170 19.000 0.110 0.000 1.001 281 A HN 1.021 nan 8.150 nan 0.000 0.498 282 A N 1.832 124.712 122.820 0.101 0.000 2.014 282 A HA 0.137 4.456 4.320 -0.002 0.000 0.218 282 A C 0.856 178.482 177.584 0.070 0.000 1.163 282 A CA 1.033 53.118 52.037 0.080 0.000 0.652 282 A CB -0.063 18.973 19.000 0.060 0.000 0.808 282 A HN 0.753 nan 8.150 nan 0.000 0.449 283 E N -0.138 120.105 120.200 0.073 0.000 2.312 283 E HA 0.452 4.801 4.350 -0.002 0.000 0.267 283 E C -2.740 173.920 176.600 0.100 0.000 0.894 283 E CA -2.244 54.198 56.400 0.070 0.000 0.773 283 E CB 0.915 30.646 29.700 0.052 0.000 1.241 283 E HN 0.143 nan 8.360 nan 0.000 0.432 284 P HA 0.193 nan 4.420 nan 0.000 0.269 284 P C -0.734 176.664 177.300 0.164 0.000 1.215 284 P CA -0.291 62.927 63.100 0.197 0.000 0.780 284 P CB 0.533 32.330 31.700 0.160 0.000 0.898 285 A N 2.638 125.571 122.820 0.188 0.000 2.304 285 A HA 0.365 4.684 4.320 -0.002 0.000 0.271 285 A C 0.252 177.860 177.584 0.041 0.000 1.091 285 A CA -0.354 51.675 52.037 -0.014 0.000 0.812 285 A CB 0.217 19.022 19.000 -0.324 0.000 1.056 285 A HN 0.520 nan 8.150 nan 0.000 0.489 286 K N 0.388 120.782 120.400 -0.010 0.000 2.156 286 K HA 0.424 4.743 4.320 -0.002 0.000 0.250 286 K C -0.426 176.166 176.600 -0.013 0.000 0.955 286 K CA -0.512 55.783 56.287 0.012 0.000 0.855 286 K CB 1.533 34.038 32.500 0.007 0.000 1.101 286 K HN 0.706 nan 8.250 nan 0.000 0.434 287 T N 1.025 115.584 114.554 0.008 0.000 2.891 287 T HA 0.040 4.389 4.350 -0.002 0.000 0.296 287 T C 1.216 175.902 174.700 -0.023 0.000 1.025 287 T CA 1.733 63.830 62.100 -0.005 0.000 1.149 287 T CB 0.148 69.019 68.868 0.006 0.000 1.007 287 T HN 0.920 nan 8.240 nan 0.000 0.528 288 G N 1.893 110.671 108.800 -0.037 0.000 2.199 288 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.254 288 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.254 288 G C 0.324 175.194 174.900 -0.050 0.000 0.982 288 G CA 0.020 45.096 45.100 -0.040 0.000 0.632 288 G HN 1.248 nan 8.290 nan 0.000 0.529 289 A N 0.500 123.282 122.820 -0.064 0.000 2.511 289 A HA 0.471 4.789 4.320 -0.002 0.000 0.242 289 A C 0.307 177.843 177.584 -0.080 0.000 1.069 289 A CA 0.330 52.324 52.037 -0.072 0.000 0.763 289 A CB 0.259 19.206 19.000 -0.089 0.000 1.001 289 A HN 0.283 nan 8.150 nan 0.000 0.498 290 D N 1.087 121.447 120.400 -0.067 0.000 2.371 290 D HA 0.377 5.015 4.640 -0.002 0.000 0.256 290 D C 0.317 176.570 176.300 -0.079 0.000 1.193 290 D CA 0.591 54.551 54.000 -0.066 0.000 0.881 290 D CB 0.958 41.727 40.800 -0.051 0.000 1.143 290 D HN 0.530 nan 8.370 nan 0.000 0.473 291 V N -0.474 119.387 119.914 -0.089 0.000 3.181 291 V HA 0.777 4.895 4.120 -0.002 0.000 0.308 291 V C -0.603 175.439 176.094 -0.087 0.000 1.214 291 V CA -0.949 61.292 62.300 -0.099 0.000 1.053 291 V CB 2.220 33.960 31.823 -0.138 0.000 1.069 291 V HN 0.171 nan 8.190 nan 0.000 0.441 292 V N 0.661 120.524 119.914 -0.085 0.000 2.686 292 V HA 0.555 4.673 4.120 -0.002 0.000 0.306 292 V C -0.275 175.766 176.094 -0.089 0.000 1.065 292 V CA -0.633 61.618 62.300 -0.082 0.000 0.894 292 V CB 1.647 33.430 31.823 -0.066 0.000 1.004 292 V HN 0.800 nan 8.190 nan 0.000 0.424 293 V N 5.975 125.831 119.914 -0.097 0.000 2.461 293 V HA 0.416 4.534 4.120 -0.002 0.000 0.275 293 V C -0.099 175.910 176.094 -0.141 0.000 1.047 293 V CA -0.170 62.072 62.300 -0.096 0.000 0.955 293 V CB 1.214 32.987 31.823 -0.084 0.000 0.988 293 V HN 0.631 nan 8.190 nan 0.000 0.471 294 L N 5.293 126.442 121.223 -0.124 0.000 2.333 294 L HA 0.956 5.294 4.340 -0.002 0.000 0.280 294 L C 0.518 177.287 176.870 -0.170 0.000 1.004 294 L CA -0.076 54.645 54.840 -0.199 0.000 0.820 294 L CB 1.668 43.733 42.059 0.010 0.000 1.247 294 L HN 0.826 nan 8.230 nan 0.000 0.416 295 G N 1.205 109.761 108.800 -0.407 0.000 2.427 295 G HA2 0.370 4.328 3.960 -0.002 0.000 0.306 295 G HA3 0.370 4.328 3.960 -0.002 0.000 0.306 295 G C -2.119 172.506 174.900 -0.460 0.000 1.280 295 G CA -0.402 44.569 45.100 -0.216 0.000 0.837 295 G HN 0.278 nan 8.290 nan 0.000 0.482 296 Y N 1.065 121.370 120.300 0.009 0.000 2.748 296 Y HA 0.413 4.960 4.550 -0.005 0.000 0.359 296 Y C -2.227 173.678 175.900 0.010 0.000 1.030 296 Y CA -1.794 56.320 58.100 0.023 0.000 1.169 296 Y CB 1.648 40.157 38.460 0.081 0.000 1.127 296 Y HN 0.142 nan 8.280 nan 0.000 0.644 297 P HA 0.028 nan 4.420 nan 0.000 0.262 297 P C 0.992 178.332 177.300 0.066 0.000 1.182 297 P CA 1.356 64.482 63.100 0.043 0.000 0.761 297 P CB 0.749 32.442 31.700 -0.011 0.000 0.795 298 G N 3.028 111.866 108.800 0.063 0.000 2.168 298 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.257 298 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.257 298 G C 0.919 175.854 174.900 0.058 0.000 0.997 298 G CA 0.619 45.751 45.100 0.053 0.000 0.708 298 G HN 1.044 nan 8.290 nan 0.000 0.520 299 G N -1.824 107.027 108.800 0.085 0.000 2.168 299 G HA2 0.112 4.071 3.960 -0.002 0.000 0.257 299 G HA3 0.112 4.071 3.960 -0.002 0.000 0.257 299 G C 1.488 176.423 174.900 0.059 0.000 0.997 299 G CA 1.187 46.324 45.100 0.061 0.000 0.708 299 G HN 2.012 nan 8.290 nan 0.000 0.520 300 G N -0.356 108.509 108.800 0.108 0.000 2.829 300 G HA2 0.489 4.447 3.960 -0.002 0.000 0.173 300 G HA3 0.489 4.447 3.960 -0.002 0.000 0.173 300 G C 0.245 175.271 174.900 0.210 0.000 1.476 300 G CA -0.228 44.934 45.100 0.105 0.000 1.072 300 G HN 0.318 nan 8.290 nan 0.000 0.577 301 N N -0.307 118.487 118.700 0.158 0.000 2.482 301 N HA 0.129 4.868 4.740 -0.002 0.000 0.260 301 N C -0.292 175.303 175.510 0.142 0.000 1.236 301 N CA -0.409 52.760 53.050 0.198 0.000 0.938 301 N CB 0.652 39.208 38.487 0.114 0.000 1.128 301 N HN 0.284 nan 8.380 nan 0.000 0.448 302 F N 1.040 120.955 119.950 -0.058 0.000 2.623 302 F HA -0.027 4.498 4.527 -0.004 0.000 0.383 302 F C 0.128 175.773 175.800 -0.258 0.000 1.077 302 F CA 0.612 58.323 58.000 -0.482 0.000 1.268 302 F CB 0.284 39.078 39.000 -0.343 0.000 1.053 302 F HN 0.217 nan 8.300 nan 0.000 0.571 303 T N 5.884 119.798 114.554 -1.067 0.000 2.921 303 T HA 0.639 4.988 4.350 -0.002 0.000 0.297 303 T C -0.814 173.375 174.700 -0.851 0.000 1.013 303 T CA -0.456 61.229 62.100 -0.692 0.000 0.990 303 T CB 1.397 70.052 68.868 -0.355 0.000 1.023 303 T HN 0.806 nan 8.240 nan 0.000 0.447 304 A N 2.551 125.040 122.820 -0.551 0.000 2.274 304 A HA 0.676 4.994 4.320 -0.002 0.000 0.309 304 A C 0.213 177.667 177.584 -0.217 0.000 1.226 304 A CA -0.513 51.314 52.037 -0.351 0.000 0.853 304 A CB 0.269 19.166 19.000 -0.171 0.000 1.146 304 A HN 0.698 nan 8.150 nan 0.000 0.518 305 T N 5.752 120.196 114.554 -0.184 0.000 2.788 305 T HA 0.482 4.830 4.350 -0.002 0.000 0.296 305 T C -2.700 171.939 174.700 -0.102 0.000 1.009 305 T CA -0.925 61.097 62.100 -0.129 0.000 0.949 305 T CB 1.086 69.881 68.868 -0.122 0.000 0.946 305 T HN 0.417 nan 8.240 nan 0.000 0.453 306 P HA 0.423 nan 4.420 nan 0.000 0.266 306 P C -0.970 176.285 177.300 -0.075 0.000 1.195 306 P CA -0.119 62.937 63.100 -0.073 0.000 0.768 306 P CB 0.549 32.213 31.700 -0.060 0.000 0.838 307 A N 2.694 125.468 122.820 -0.077 0.000 2.593 307 A HA 0.830 5.149 4.320 -0.002 0.000 0.290 307 A C -1.165 176.368 177.584 -0.085 0.000 1.126 307 A CA -0.643 51.344 52.037 -0.084 0.000 0.695 307 A CB 1.750 20.695 19.000 -0.092 0.000 1.290 307 A HN 0.501 nan 8.150 nan 0.000 0.414 308 R N 1.008 121.454 120.500 -0.090 0.000 2.564 308 R HA 0.499 4.837 4.340 -0.002 0.000 0.284 308 R C -1.267 174.971 176.300 -0.102 0.000 1.031 308 R CA -0.768 55.279 56.100 -0.089 0.000 0.904 308 R CB 0.999 31.258 30.300 -0.070 0.000 1.199 308 R HN 0.653 nan 8.270 nan 0.000 0.443 309 I N 5.064 125.563 120.570 -0.119 0.000 2.618 309 I HA 0.011 4.179 4.170 -0.002 0.000 0.284 309 I C 1.415 177.491 176.117 -0.068 0.000 1.146 309 I CA 0.669 61.893 61.300 -0.127 0.000 1.425 309 I CB 0.870 38.765 38.000 -0.176 0.000 1.383 309 I HN 0.765 nan 8.210 nan 0.000 0.562 310 R N 3.663 124.136 120.500 -0.044 0.000 2.062 310 R HA 0.204 4.542 4.340 -0.002 0.000 0.218 310 R C 0.267 176.579 176.300 0.021 0.000 1.161 310 R CA 0.376 56.463 56.100 -0.022 0.000 0.994 310 R CB 0.392 30.667 30.300 -0.042 0.000 0.888 310 R HN 0.659 nan 8.270 nan 0.000 0.442 311 E N -0.776 119.469 120.200 0.074 0.000 2.388 311 E HA 0.367 4.716 4.350 -0.002 0.000 0.282 311 E C -1.996 174.724 176.600 0.201 0.000 1.026 311 E CA -0.499 55.967 56.400 0.110 0.000 0.820 311 E CB 1.865 31.603 29.700 0.063 0.000 1.226 311 E HN 0.230 nan 8.360 nan 0.000 0.432 312 A N 4.081 127.014 122.820 0.188 0.000 2.320 312 A HA 0.651 4.969 4.320 -0.002 0.000 0.287 312 A C -0.119 177.480 177.584 0.026 0.000 1.181 312 A CA -0.342 51.731 52.037 0.061 0.000 0.831 312 A CB -0.301 18.694 19.000 -0.009 0.000 1.102 312 A HN 0.493 nan 8.150 nan 0.000 0.513 313 I N -0.729 119.851 120.570 0.016 0.000 3.042 313 I HA 0.651 4.820 4.170 -0.002 0.000 0.310 313 I C -0.370 175.761 176.117 0.024 0.000 1.117 313 I CA -1.187 60.136 61.300 0.039 0.000 1.003 313 I CB 2.055 40.106 38.000 0.085 0.000 1.228 313 I HN 0.447 nan 8.210 nan 0.000 0.443 314 R N 2.866 123.381 120.500 0.026 0.000 2.198 314 R HA 0.517 4.855 4.340 -0.002 0.000 0.339 314 R C -1.290 175.034 176.300 0.040 0.000 1.020 314 R CA -0.816 55.295 56.100 0.018 0.000 0.864 314 R CB 1.524 31.827 30.300 0.006 0.000 1.105 314 R HN 0.539 nan 8.270 nan 0.000 0.463 315 L N 2.151 123.402 121.223 0.047 0.000 2.282 315 L HA 0.325 4.664 4.340 -0.002 0.000 0.288 315 L C -0.537 176.343 176.870 0.017 0.000 1.033 315 L CA 0.153 55.027 54.840 0.057 0.000 0.807 315 L CB 1.849 43.966 42.059 0.097 0.000 1.209 315 L HN 0.402 nan 8.230 nan 0.000 0.423 316 S N 2.904 118.612 115.700 0.014 0.000 2.475 316 S HA 0.975 5.444 4.470 -0.002 0.000 0.298 316 S C -0.037 174.553 174.600 -0.017 0.000 1.119 316 S CA -0.027 58.170 58.200 -0.005 0.000 1.085 316 S CB 1.530 64.734 63.200 0.006 0.000 1.028 316 S HN 1.083 nan 8.310 nan 0.000 0.489 317 G N 2.469 111.250 108.800 -0.033 0.000 2.340 317 G HA2 0.474 4.433 3.960 -0.002 0.000 0.299 317 G HA3 0.474 4.433 3.960 -0.002 0.000 0.299 317 G C -3.512 171.361 174.900 -0.046 0.000 1.291 317 G CA -0.770 44.305 45.100 -0.041 0.000 0.841 317 G HN 0.449 nan 8.290 nan 0.000 0.500 318 P HA 0.274 nan 4.420 nan 0.000 0.274 318 P C -0.675 176.589 177.300 -0.060 0.000 1.237 318 P CA -0.047 63.030 63.100 -0.038 0.000 0.793 318 P CB 0.994 32.678 31.700 -0.027 0.000 0.977 319 D N 0.959 121.322 120.400 -0.061 0.000 2.414 319 D HA -0.030 4.608 4.640 -0.002 0.000 0.259 319 D C 1.477 177.697 176.300 -0.133 0.000 1.269 319 D CA -0.475 53.456 54.000 -0.115 0.000 1.028 319 D CB -0.089 40.639 40.800 -0.119 0.000 1.093 319 D HN 0.440 nan 8.370 nan 0.000 0.545 320 I N -3.269 117.148 120.570 -0.254 0.000 2.756 320 I HA -0.143 4.025 4.170 -0.002 0.000 0.262 320 I C 1.110 177.153 176.117 -0.123 0.000 1.225 320 I CA 0.791 61.953 61.300 -0.230 0.000 1.472 320 I CB -0.615 37.219 38.000 -0.278 0.000 1.094 320 I HN 0.273 nan 8.210 nan 0.000 0.454 321 Y N 1.987 122.298 120.300 0.018 0.000 2.482 321 Y HA 0.368 4.916 4.550 -0.002 0.000 0.270 321 Y C 1.908 177.813 175.900 0.008 0.000 1.152 321 Y CA -0.032 58.082 58.100 0.023 0.000 1.292 321 Y CB 0.329 38.809 38.460 0.033 0.000 1.070 321 Y HN 0.364 nan 8.280 nan 0.000 0.528 322 G N 1.284 110.156 108.800 0.120 0.000 2.221 322 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.265 322 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.265 322 G C -0.465 174.482 174.900 0.077 0.000 1.041 322 G CA 0.077 45.219 45.100 0.069 0.000 0.807 322 G HN 0.272 nan 8.290 nan 0.000 0.502 323 D N -0.075 120.390 120.400 0.108 0.000 2.419 323 D HA 0.207 4.845 4.640 -0.002 0.000 0.236 323 D C -0.218 176.107 176.300 0.041 0.000 1.165 323 D CA -0.797 53.255 54.000 0.086 0.000 0.882 323 D CB 0.509 41.376 40.800 0.113 0.000 1.201 323 D HN 0.119 nan 8.370 nan 0.000 0.443 324 P HA -0.145 nan 4.420 nan 0.000 0.216 324 P C 0.204 177.509 177.300 0.007 0.000 1.157 324 P CA 1.240 64.348 63.100 0.014 0.000 0.880 324 P CB 0.251 31.958 31.700 0.011 0.000 0.791 325 E N 0.794 120.999 120.200 0.010 0.000 2.152 325 E HA 0.150 4.498 4.350 -0.002 0.000 0.285 325 E C -2.106 174.491 176.600 -0.005 0.000 1.043 325 E CA -2.840 53.560 56.400 0.001 0.000 0.839 325 E CB -0.140 29.562 29.700 0.002 0.000 1.069 325 E HN 0.118 nan 8.360 nan 0.000 0.399 326 P HA 0.075 nan 4.420 nan 0.000 0.272 326 P C -0.710 176.573 177.300 -0.029 0.000 1.240 326 P CA -0.459 62.628 63.100 -0.022 0.000 0.791 326 P CB 0.708 32.395 31.700 -0.021 0.000 0.978 327 V N -2.784 117.105 119.914 -0.042 0.000 2.769 327 V HA 0.757 4.875 4.120 -0.002 0.000 0.312 327 V C -0.356 175.709 176.094 -0.049 0.000 1.058 327 V CA -0.492 61.776 62.300 -0.053 0.000 0.952 327 V CB 1.598 33.372 31.823 -0.081 0.000 1.019 327 V HN 0.524 nan 8.190 nan 0.000 0.445 328 T N 3.850 118.376 114.554 -0.048 0.000 2.812 328 T HA 0.695 5.044 4.350 -0.002 0.000 0.282 328 T C -0.436 174.233 174.700 -0.052 0.000 0.990 328 T CA -0.518 61.559 62.100 -0.038 0.000 0.960 328 T CB 1.170 70.023 68.868 -0.024 0.000 0.948 328 T HN 0.848 nan 8.240 nan 0.000 0.438 329 R N 1.630 122.100 120.500 -0.050 0.000 2.725 329 R HA 0.427 4.766 4.340 -0.002 0.000 0.277 329 R C -1.414 174.862 176.300 -0.040 0.000 0.987 329 R CA -1.106 54.955 56.100 -0.066 0.000 0.901 329 R CB 1.606 31.840 30.300 -0.110 0.000 1.207 329 R HN 0.484 nan 8.270 nan 0.000 0.463 330 D N 2.367 122.731 120.400 -0.060 0.000 2.317 330 D HA 0.238 4.876 4.640 -0.002 0.000 0.252 330 D C -0.183 176.075 176.300 -0.070 0.000 1.174 330 D CA 0.087 54.042 54.000 -0.074 0.000 0.866 330 D CB 1.542 42.275 40.800 -0.112 0.000 1.127 330 D HN 0.262 nan 8.370 nan 0.000 0.467 331 V N 0.311 120.203 119.914 -0.038 0.000 3.040 331 V HA 0.575 4.694 4.120 -0.002 0.000 0.312 331 V C -1.274 174.783 176.094 -0.062 0.000 1.115 331 V CA -0.941 61.395 62.300 0.060 0.000 0.998 331 V CB 1.525 33.546 31.823 0.330 0.000 1.042 331 V HN 0.258 nan 8.190 nan 0.000 0.433 332 Y N 1.182 121.575 120.300 0.154 0.000 2.323 332 Y HA 0.661 5.208 4.550 -0.005 0.000 0.331 332 Y C 1.176 177.096 175.900 0.033 0.000 1.092 332 Y CA -0.182 57.965 58.100 0.077 0.000 1.150 332 Y CB 1.724 40.209 38.460 0.043 0.000 1.200 332 Y HN 0.919 nan 8.280 nan 0.000 0.472 333 T N 2.650 117.278 114.554 0.125 0.000 2.882 333 T HA 0.732 5.080 4.350 -0.002 0.000 0.287 333 T C -0.324 174.320 174.700 -0.094 0.000 0.992 333 T CA -0.696 61.328 62.100 -0.127 0.000 1.076 333 T CB 0.504 69.265 68.868 -0.179 0.000 0.961 333 T HN 0.597 nan 8.240 nan 0.000 0.490 334 I N -0.718 119.739 120.570 -0.188 0.000 2.785 334 I HA 0.657 4.825 4.170 -0.002 0.000 0.302 334 I C -0.359 175.663 176.117 -0.159 0.000 1.069 334 I CA -1.720 59.495 61.300 -0.140 0.000 1.045 334 I CB 2.410 40.338 38.000 -0.120 0.000 1.236 334 I HN 0.604 nan 8.210 nan 0.000 0.429 335 R N 3.696 124.125 120.500 -0.118 0.000 2.202 335 R HA 0.799 5.138 4.340 -0.002 0.000 0.334 335 R C -0.960 175.282 176.300 -0.096 0.000 1.036 335 R CA 0.018 56.055 56.100 -0.105 0.000 0.878 335 R CB 0.828 31.080 30.300 -0.080 0.000 1.067 335 R HN 0.998 nan 8.270 nan 0.000 0.457 336 A N 1.961 124.723 122.820 -0.097 0.000 2.567 336 A HA 0.127 4.446 4.320 -0.002 0.000 0.291 336 A C -1.719 175.820 177.584 -0.076 0.000 1.048 336 A CA -0.729 51.257 52.037 -0.084 0.000 0.661 336 A CB 1.529 20.475 19.000 -0.089 0.000 1.288 336 A HN 0.551 nan 8.150 nan 0.000 0.424 337 D N 0.780 121.141 120.400 -0.064 0.000 2.500 337 D HA 0.482 5.120 4.640 -0.002 0.000 0.219 337 D C -0.248 176.021 176.300 -0.051 0.000 1.137 337 D CA -0.055 53.913 54.000 -0.053 0.000 0.946 337 D CB 0.443 41.216 40.800 -0.045 0.000 1.022 337 D HN 0.621 nan 8.370 nan 0.000 0.518 338 V N 3.633 123.519 119.914 -0.048 0.000 2.614 338 V HA 0.330 4.448 4.120 -0.002 0.000 0.291 338 V C 0.709 176.793 176.094 -0.016 0.000 1.049 338 V CA -0.109 62.170 62.300 -0.034 0.000 1.038 338 V CB 1.234 33.038 31.823 -0.032 0.000 0.980 338 V HN 0.564 nan 8.190 nan 0.000 0.481 339 E N 2.674 122.869 120.200 -0.008 0.000 2.244 339 E HA 0.386 4.735 4.350 -0.002 0.000 0.266 339 E C -0.820 175.798 176.600 0.031 0.000 0.914 339 E CA -0.865 55.538 56.400 0.004 0.000 0.794 339 E CB 1.720 31.416 29.700 -0.008 0.000 1.210 339 E HN 0.632 nan 8.360 nan 0.000 0.414 340 Q N 0.266 120.089 119.800 0.039 0.000 2.263 340 Q HA 0.164 4.503 4.340 -0.002 0.000 0.289 340 Q C 0.673 176.717 176.000 0.074 0.000 1.061 340 Q CA 1.118 56.958 55.803 0.062 0.000 0.927 340 Q CB 0.454 29.224 28.738 0.053 0.000 1.154 340 Q HN 0.936 nan 8.270 nan 0.000 0.378 341 G N 3.019 111.882 108.800 0.105 0.000 2.238 341 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.217 341 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.217 341 G C 0.469 175.453 174.900 0.140 0.000 0.996 341 G CA 0.060 45.234 45.100 0.124 0.000 0.632 341 G HN 0.651 nan 8.290 nan 0.000 0.503 342 D N 1.096 121.561 120.400 0.107 0.000 2.277 342 D HA 0.138 4.776 4.640 -0.002 0.000 0.208 342 D C 1.445 177.831 176.300 0.143 0.000 0.962 342 D CA 0.847 54.905 54.000 0.096 0.000 0.865 342 D CB -0.031 40.794 40.800 0.042 0.000 0.939 342 D HN 0.349 nan 8.370 nan 0.000 0.510 343 S N -0.713 115.094 115.700 0.179 0.000 2.593 343 S HA 0.258 4.727 4.470 -0.002 0.000 0.300 343 S C 1.478 176.173 174.600 0.160 0.000 1.267 343 S CA 0.887 59.219 58.200 0.219 0.000 1.065 343 S CB 0.771 64.168 63.200 0.328 0.000 0.807 343 S HN 0.485 nan 8.310 nan 0.000 0.499 344 G N 2.473 111.380 108.800 0.178 0.000 2.213 344 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.236 344 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.236 344 G C 0.374 175.471 174.900 0.328 0.000 0.991 344 G CA -0.144 45.071 45.100 0.191 0.000 0.629 344 G HN 1.110 nan 8.290 nan 0.000 0.517 345 G N 0.776 109.740 108.800 0.275 0.000 2.537 345 G HA2 0.639 4.597 3.960 -0.002 0.000 0.273 345 G HA3 0.639 4.597 3.960 -0.002 0.000 0.273 345 G C -2.073 172.905 174.900 0.130 0.000 1.189 345 G CA -0.464 44.793 45.100 0.261 0.000 0.881 345 G HN 0.298 nan 8.290 nan 0.000 0.535 346 P HA 0.240 nan 4.420 nan 0.000 0.282 346 P C -0.759 176.440 177.300 -0.169 0.000 1.249 346 P CA -0.649 62.203 63.100 -0.413 0.000 0.806 346 P CB 1.819 33.017 31.700 -0.837 0.000 0.984 347 L N 4.855 126.011 121.223 -0.112 0.000 2.260 347 L HA 0.394 4.732 4.340 -0.002 0.000 0.289 347 L C 0.015 176.818 176.870 -0.112 0.000 1.057 347 L CA -0.527 54.265 54.840 -0.080 0.000 0.811 347 L CB -0.309 41.736 42.059 -0.023 0.000 1.184 347 L HN 0.277 nan 8.230 nan 0.000 0.429 348 I N 1.199 121.702 120.570 -0.112 0.000 2.607 348 I HA 0.654 4.823 4.170 -0.002 0.000 0.305 348 I C -0.454 175.611 176.117 -0.087 0.000 0.995 348 I CA -0.836 60.401 61.300 -0.105 0.000 1.148 348 I CB 1.577 39.518 38.000 -0.099 0.000 1.323 348 I HN 0.624 nan 8.210 nan 0.000 0.461 349 D N 4.479 124.835 120.400 -0.073 0.000 2.451 349 D HA 0.208 4.847 4.640 -0.002 0.000 0.259 349 D C 0.648 176.918 176.300 -0.050 0.000 1.201 349 D CA -0.569 53.392 54.000 -0.065 0.000 1.028 349 D CB 0.875 41.643 40.800 -0.053 0.000 1.095 349 D HN 0.654 nan 8.370 nan 0.000 0.539 350 L N -0.529 120.669 121.223 -0.043 0.000 2.552 350 L HA 0.016 4.355 4.340 -0.002 0.000 0.227 350 L C 1.198 178.052 176.870 -0.026 0.000 1.146 350 L CA 0.322 55.142 54.840 -0.033 0.000 0.858 350 L CB -0.548 41.493 42.059 -0.031 0.000 0.969 350 L HN 0.330 nan 8.230 nan 0.000 0.451 351 N N 0.553 119.237 118.700 -0.026 0.000 2.412 351 N HA 0.013 4.751 4.740 -0.002 0.000 0.184 351 N C 1.468 176.963 175.510 -0.025 0.000 1.101 351 N CA 0.949 53.986 53.050 -0.020 0.000 0.881 351 N CB 0.637 39.116 38.487 -0.014 0.000 0.969 351 N HN 0.363 nan 8.380 nan 0.000 0.459 352 G N 0.768 109.548 108.800 -0.034 0.000 2.143 352 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.249 352 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.249 352 G C -0.066 174.799 174.900 -0.058 0.000 0.981 352 G CA -0.047 45.028 45.100 -0.042 0.000 0.665 352 G HN 0.368 nan 8.290 nan 0.000 0.528 353 Q N -0.694 119.074 119.800 -0.053 0.000 2.205 353 Q HA 0.600 4.938 4.340 -0.002 0.000 0.249 353 Q C 0.028 175.978 176.000 -0.083 0.000 0.948 353 Q CA -0.832 54.936 55.803 -0.059 0.000 0.895 353 Q CB 2.434 31.164 28.738 -0.013 0.000 1.249 353 Q HN 0.147 nan 8.270 nan 0.000 0.458 354 V N 3.218 123.059 119.914 -0.121 0.000 2.406 354 V HA 0.050 4.168 4.120 -0.002 0.000 0.272 354 V C 0.996 177.144 176.094 0.090 0.000 1.043 354 V CA 0.153 62.364 62.300 -0.148 0.000 0.915 354 V CB 0.670 32.229 31.823 -0.439 0.000 0.988 354 V HN 0.733 nan 8.190 nan 0.000 0.466 355 L N 4.034 125.301 121.223 0.073 0.000 2.375 355 L HA 0.437 4.775 4.340 -0.002 0.000 0.215 355 L C 1.143 178.210 176.870 0.328 0.000 1.108 355 L CA 1.044 55.992 54.840 0.180 0.000 0.830 355 L CB 0.033 42.106 42.059 0.022 0.000 0.959 355 L HN 0.865 nan 8.230 nan 0.000 0.457 356 G N -1.222 107.734 108.800 0.260 0.000 2.321 356 G HA2 0.353 4.311 3.960 -0.002 0.000 0.296 356 G HA3 0.353 4.311 3.960 -0.002 0.000 0.296 356 G C -1.933 173.116 174.900 0.248 0.000 1.287 356 G CA -0.589 44.700 45.100 0.316 0.000 0.846 356 G HN -0.344 nan 8.290 nan 0.000 0.508 357 V N 0.745 120.846 119.914 0.312 0.000 2.378 357 V HA 0.485 4.604 4.120 -0.002 0.000 0.288 357 V C 0.423 176.726 176.094 0.348 0.000 1.016 357 V CA -0.724 61.777 62.300 0.336 0.000 0.840 357 V CB 1.239 33.297 31.823 0.392 0.000 0.994 357 V HN 0.671 nan 8.190 nan 0.000 0.431 358 V N 6.380 126.454 119.914 0.266 0.000 2.529 358 V HA 0.116 4.235 4.120 -0.002 0.000 0.292 358 V C 0.693 176.988 176.094 0.335 0.000 1.028 358 V CA 0.626 63.068 62.300 0.235 0.000 1.074 358 V CB 0.245 32.142 31.823 0.123 0.000 0.958 358 V HN 0.975 nan 8.190 nan 0.000 0.481 359 F N 1.951 122.024 119.950 0.205 0.000 2.876 359 F HA 0.779 5.305 4.527 -0.002 0.000 0.344 359 F C 0.594 176.539 175.800 0.242 0.000 1.029 359 F CA 0.220 58.376 58.000 0.260 0.000 1.154 359 F CB 0.306 39.455 39.000 0.248 0.000 1.040 359 F HN 0.588 nan 8.300 nan 0.000 0.576 360 G N 0.532 109.120 108.800 -0.354 0.000 2.550 360 G HA2 0.686 4.645 3.960 -0.002 0.000 0.293 360 G HA3 0.686 4.645 3.960 -0.002 0.000 0.293 360 G C -2.160 172.718 174.900 -0.036 0.000 1.402 360 G CA -0.450 44.512 45.100 -0.231 0.000 0.784 360 G HN 0.567 nan 8.290 nan 0.000 0.482 361 A N -0.974 121.893 122.820 0.078 0.000 2.454 361 A HA 0.968 5.286 4.320 -0.002 0.000 0.302 361 A C 0.263 178.005 177.584 0.264 0.000 1.079 361 A CA 0.123 52.237 52.037 0.129 0.000 0.731 361 A CB 1.360 20.382 19.000 0.036 0.000 1.299 361 A HN 2.355 nan 8.150 nan 0.000 0.413 362 A N 0.019 122.998 122.820 0.265 0.000 2.445 362 A HA 0.503 4.822 4.320 -0.002 0.000 0.242 362 A C 1.407 179.072 177.584 0.135 0.000 1.075 362 A CA 0.392 52.620 52.037 0.318 0.000 0.777 362 A CB -0.409 18.706 19.000 0.192 0.000 1.013 362 A HN 2.158 nan 8.150 nan 0.000 0.493 363 I N 0.663 121.297 120.570 0.107 0.000 2.277 363 I HA 0.169 4.338 4.170 -0.002 0.000 0.243 363 I C 2.044 178.189 176.117 0.047 0.000 1.094 363 I CA 2.705 64.038 61.300 0.055 0.000 1.393 363 I CB -1.712 36.309 38.000 0.035 0.000 1.078 363 I HN 0.877 nan 8.210 nan 0.000 0.417 364 D N 0.385 120.819 120.400 0.056 0.000 2.388 364 D HA 0.344 4.982 4.640 -0.002 0.000 0.208 364 D C 1.051 177.373 176.300 0.036 0.000 1.035 364 D CA 0.820 54.845 54.000 0.042 0.000 0.875 364 D CB -0.624 40.204 40.800 0.046 0.000 0.984 364 D HN 0.870 nan 8.370 nan 0.000 0.508 365 D N -0.255 120.172 120.400 0.044 0.000 2.456 365 D HA 0.641 5.280 4.640 -0.002 0.000 0.219 365 D C 1.468 177.769 176.300 0.003 0.000 1.126 365 D CA 0.348 54.360 54.000 0.020 0.000 0.890 365 D CB 0.533 41.345 40.800 0.021 0.000 1.025 365 D HN 0.508 nan 8.370 nan 0.000 0.511 366 A N 1.418 124.236 122.820 -0.003 0.000 1.849 366 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 366 A C 1.603 179.170 177.584 -0.029 0.000 1.202 366 A CA 1.486 53.517 52.037 -0.010 0.000 0.629 366 A CB -0.156 18.838 19.000 -0.010 0.000 0.834 366 A HN 0.636 nan 8.150 nan 0.000 0.447 367 E N 0.236 120.411 120.200 -0.042 0.000 2.422 367 E HA 0.165 4.514 4.350 -0.002 0.000 0.267 367 E C -0.981 175.562 176.600 -0.094 0.000 1.466 367 E CA -0.154 56.210 56.400 -0.060 0.000 1.767 367 E CB -0.200 29.468 29.700 -0.053 0.000 1.471 367 E HN 0.399 nan 8.360 nan 0.000 0.446 368 T N -0.438 114.044 114.554 -0.120 0.000 2.879 368 T HA 0.529 4.877 4.350 -0.002 0.000 0.290 368 T C -0.144 174.379 174.700 -0.296 0.000 0.993 368 T CA -0.680 61.284 62.100 -0.226 0.000 0.975 368 T CB 1.706 70.418 68.868 -0.260 0.000 0.981 368 T HN 0.249 nan 8.240 nan 0.000 0.439 369 G N 1.377 109.961 108.800 -0.361 0.000 2.511 369 G HA2 0.773 4.732 3.960 -0.002 0.000 0.318 369 G HA3 0.773 4.732 3.960 -0.002 0.000 0.318 369 G C -1.562 172.984 174.900 -0.590 0.000 1.210 369 G CA -0.626 44.271 45.100 -0.338 0.000 0.969 369 G HN 0.534 nan 8.290 nan 0.000 0.484 370 F N -0.290 119.501 119.950 -0.264 0.000 2.529 370 F HA 0.583 5.108 4.527 -0.004 0.000 0.320 370 F C -0.124 175.491 175.800 -0.308 0.000 1.118 370 F CA -0.755 57.037 58.000 -0.346 0.000 0.915 370 F CB 2.878 41.433 39.000 -0.741 0.000 1.161 370 F HN 0.223 nan 8.300 nan 0.000 0.445 371 V N 4.432 124.515 119.914 0.281 0.000 2.577 371 V HA 0.354 4.473 4.120 -0.002 0.000 0.303 371 V C -0.274 176.134 176.094 0.524 0.000 1.042 371 V CA -0.941 61.611 62.300 0.420 0.000 0.872 371 V CB 1.957 33.977 31.823 0.329 0.000 0.998 371 V HN 0.549 nan 8.190 nan 0.000 0.423 372 L N 4.352 125.886 121.223 0.518 0.000 2.455 372 L HA 0.302 4.641 4.340 -0.002 0.000 0.272 372 L C 1.217 178.185 176.870 0.162 0.000 1.174 372 L CA 0.103 55.078 54.840 0.225 0.000 0.869 372 L CB 0.901 43.002 42.059 0.070 0.000 1.130 372 L HN 0.881 nan 8.230 nan 0.000 0.474 373 T N -0.045 114.513 114.554 0.007 0.000 2.802 373 T HA 0.245 4.594 4.350 -0.002 0.000 0.305 373 T C 1.293 176.009 174.700 0.028 0.000 1.053 373 T CA -0.178 61.899 62.100 -0.038 0.000 1.058 373 T CB 1.372 70.072 68.868 -0.280 0.000 0.988 373 T HN 0.659 nan 8.240 nan 0.000 0.539 374 A N 1.874 124.749 122.820 0.091 0.000 1.917 374 A HA 0.078 4.396 4.320 -0.002 0.000 0.219 374 A C 2.536 180.005 177.584 -0.191 0.000 1.182 374 A CA 2.019 54.032 52.037 -0.039 0.000 0.633 374 A CB -1.752 17.320 19.000 0.121 0.000 0.819 374 A HN 1.151 nan 8.150 nan 0.000 0.448 375 G N -0.569 108.168 108.800 -0.104 0.000 2.422 375 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.218 375 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.218 375 G C 1.443 176.268 174.900 -0.124 0.000 1.146 375 G CA 1.392 46.424 45.100 -0.112 0.000 0.769 375 G HN 0.590 nan 8.290 nan 0.000 0.547 376 E N 0.551 120.682 120.200 -0.115 0.000 2.106 376 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 376 E C 2.562 179.089 176.600 -0.121 0.000 0.984 376 E CA 1.436 57.772 56.400 -0.108 0.000 0.806 376 E CB -0.251 29.391 29.700 -0.096 0.000 0.750 376 E HN 0.415 nan 8.360 nan 0.000 0.458 377 V N -2.222 117.606 119.914 -0.144 0.000 3.608 377 V HA 0.363 4.481 4.120 -0.002 0.000 0.269 377 V C 2.026 177.992 176.094 -0.214 0.000 1.245 377 V CA 0.825 63.035 62.300 -0.151 0.000 1.138 377 V CB -0.163 31.609 31.823 -0.085 0.000 0.841 377 V HN 0.256 nan 8.190 nan 0.000 0.451 378 A N 1.832 124.498 122.820 -0.258 0.000 1.940 378 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 378 A C 2.336 179.834 177.584 -0.143 0.000 1.176 378 A CA 1.981 53.866 52.037 -0.253 0.000 0.631 378 A CB -1.399 17.474 19.000 -0.211 0.000 0.814 378 A HN 0.754 nan 8.150 nan 0.000 0.446 379 G N -1.098 107.635 108.800 -0.112 0.000 2.448 379 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 379 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 379 G C 1.436 176.297 174.900 -0.066 0.000 1.127 379 G CA 0.910 45.964 45.100 -0.077 0.000 0.766 379 G HN 0.504 nan 8.290 nan 0.000 0.552 380 Q N 0.121 119.875 119.800 -0.076 0.000 2.226 380 Q HA 0.046 4.385 4.340 -0.002 0.000 0.204 380 Q C 2.613 178.590 176.000 -0.037 0.000 0.975 380 Q CA 0.551 56.320 55.803 -0.057 0.000 0.866 380 Q CB -0.346 28.355 28.738 -0.062 0.000 0.915 380 Q HN 0.534 nan 8.270 nan 0.000 0.440 381 L N 0.142 121.341 121.223 -0.040 0.000 2.362 381 L HA -0.070 4.268 4.340 -0.002 0.000 0.219 381 L C 2.271 179.135 176.870 -0.009 0.000 1.134 381 L CA 0.613 55.447 54.840 -0.011 0.000 0.807 381 L CB -0.658 41.400 42.059 -0.001 0.000 0.927 381 L HN 0.070 nan 8.230 nan 0.000 0.447 382 A N 0.128 122.937 122.820 -0.018 0.000 2.131 382 A HA -0.227 4.091 4.320 -0.002 0.000 0.220 382 A C 2.232 179.811 177.584 -0.008 0.000 1.158 382 A CA 1.551 53.581 52.037 -0.013 0.000 0.665 382 A CB -0.316 18.674 19.000 -0.017 0.000 0.795 382 A HN 0.342 nan 8.150 nan 0.000 0.460 383 K N -0.619 119.776 120.400 -0.009 0.000 2.397 383 K HA 0.378 4.697 4.320 -0.002 0.000 0.202 383 K C 1.113 177.711 176.600 -0.004 0.000 1.022 383 K CA -0.145 56.140 56.287 -0.005 0.000 1.141 383 K CB -0.162 32.337 32.500 -0.002 0.000 0.857 383 K HN 0.476 nan 8.250 nan 0.000 0.514 384 I N -0.140 120.428 120.570 -0.003 0.000 2.614 384 I HA -0.107 4.061 4.170 -0.002 0.000 0.258 384 I C 1.464 177.577 176.117 -0.007 0.000 1.189 384 I CA 1.151 62.449 61.300 -0.004 0.000 1.462 384 I CB 0.135 38.137 38.000 0.005 0.000 1.092 384 I HN 0.298 nan 8.210 nan 0.000 0.442 385 G N 0.556 109.353 108.800 -0.005 0.000 2.920 385 G HA2 0.208 4.166 3.960 -0.002 0.000 0.208 385 G HA3 0.208 4.166 3.960 -0.002 0.000 0.208 385 G C 0.728 175.623 174.900 -0.008 0.000 1.159 385 G CA 0.323 45.419 45.100 -0.007 0.000 0.784 385 G HN 0.465 nan 8.290 nan 0.000 0.535 386 A N 0.121 122.937 122.820 -0.006 0.000 2.483 386 A HA 0.494 4.813 4.320 -0.002 0.000 0.238 386 A C 1.467 179.046 177.584 -0.009 0.000 1.070 386 A CA 0.948 52.982 52.037 -0.005 0.000 0.770 386 A CB 0.413 19.414 19.000 0.001 0.000 1.008 386 A HN 0.478 nan 8.150 nan 0.000 0.497 387 T N -1.689 112.860 114.554 -0.008 0.000 2.966 387 T HA 0.171 4.520 4.350 -0.002 0.000 0.254 387 T C 0.432 175.126 174.700 -0.010 0.000 0.961 387 T CA -0.187 61.905 62.100 -0.012 0.000 0.915 387 T CB 0.099 68.959 68.868 -0.013 0.000 1.186 387 T HN 0.564 nan 8.240 nan 0.000 0.505 388 Q N 2.820 122.617 119.800 -0.006 0.000 2.259 388 Q HA 0.449 4.787 4.340 -0.002 0.000 0.246 388 Q C -2.621 173.376 176.000 -0.005 0.000 0.920 388 Q CA -2.664 53.135 55.803 -0.006 0.000 0.895 388 Q CB 0.918 29.654 28.738 -0.004 0.000 1.220 388 Q HN 0.270 nan 8.270 nan 0.000 0.439 389 P HA 0.069 nan 4.420 nan 0.000 0.271 389 P C -0.405 176.888 177.300 -0.012 0.000 1.216 389 P CA -0.154 62.939 63.100 -0.011 0.000 0.776 389 P CB 0.706 32.395 31.700 -0.018 0.000 0.881 390 V N 0.165 120.072 119.914 -0.012 0.000 2.994 390 V HA 0.867 4.986 4.120 -0.002 0.000 0.318 390 V C 0.548 176.602 176.094 -0.066 0.000 1.085 390 V CA -0.746 61.546 62.300 -0.013 0.000 0.998 390 V CB 1.127 32.968 31.823 0.029 0.000 1.063 390 V HN 0.657 nan 8.190 nan 0.000 0.447 391 G N 0.741 109.488 108.800 -0.088 0.000 2.651 391 G HA2 0.438 4.397 3.960 -0.002 0.000 0.260 391 G HA3 0.438 4.397 3.960 -0.002 0.000 0.260 391 G C 0.628 175.293 174.900 -0.392 0.000 1.216 391 G CA 0.226 45.227 45.100 -0.165 0.000 0.913 391 G HN 1.542 nan 8.290 nan 0.000 0.535 392 T N -2.670 111.623 114.554 -0.436 0.000 3.174 392 T HA 0.495 4.844 4.350 -0.002 0.000 0.269 392 T C 1.307 175.702 174.700 -0.508 0.000 1.017 392 T CA 0.815 62.453 62.100 -0.770 0.000 0.899 392 T CB -0.308 68.344 68.868 -0.361 0.000 1.077 392 T HN 2.129 nan 8.240 nan 0.000 0.552 393 G N 1.796 110.434 108.800 -0.271 0.000 2.569 393 G HA2 0.116 4.074 3.960 -0.002 0.000 0.259 393 G HA3 0.116 4.074 3.960 -0.002 0.000 0.259 393 G C 0.155 175.026 174.900 -0.050 0.000 1.263 393 G CA -0.292 44.786 45.100 -0.036 0.000 0.928 393 G HN 1.268 nan 8.290 nan 0.000 0.572 394 A N -1.228 121.511 122.820 -0.135 0.000 2.271 394 A HA 0.599 4.918 4.320 -0.002 0.000 0.288 394 A C 0.846 178.495 177.584 0.108 0.000 1.094 394 A CA 0.500 52.460 52.037 -0.128 0.000 0.828 394 A CB 0.522 19.293 19.000 -0.383 0.000 1.091 394 A HN 1.763 nan 8.150 nan 0.000 0.493 395 c N 0.855 119.498 118.600 0.071 0.000 2.653 395 c HA 0.333 4.901 4.570 -0.002 0.000 0.421 395 c C 0.847 175.039 174.090 0.169 0.000 1.334 395 c CA -0.641 55.758 56.329 0.117 0.000 1.885 395 c CB -0.812 41.738 42.510 0.066 0.000 2.645 395 c HN 0.536 nan 8.230 nan 0.000 0.601 396 V N 5.257 125.288 119.914 0.194 0.000 2.655 396 V HA 0.107 4.226 4.120 -0.002 0.000 0.300 396 V C 0.815 176.975 176.094 0.111 0.000 1.044 396 V CA 0.399 62.807 62.300 0.181 0.000 1.095 396 V CB 0.836 32.746 31.823 0.144 0.000 0.952 396 V HN 1.078 nan 8.190 nan 0.000 0.485 397 S N 0.000 115.758 115.700 0.096 0.000 2.498 397 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 397 S CA 0.000 58.236 58.200 0.060 0.000 1.107 397 S CB 0.000 63.231 63.200 0.051 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517