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 3jqo_1_A DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE TAXXXXXXXX XXXXXXXXXX XXXLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 172 T N -1.365 113.189 114.554 0.000 0.000 2.922 172 T HA 0.547 4.897 4.350 0.000 0.000 0.285 172 T C 0.383 175.083 174.700 0.000 0.000 1.005 172 T CA -0.115 61.985 62.100 0.000 0.000 1.061 172 T CB 1.513 70.381 68.868 0.000 0.000 1.007 172 T HN 0.392 nan 8.240 nan 0.000 0.502 173 S N 1.537 117.237 115.700 0.000 0.000 2.575 173 S HA -0.002 4.468 4.470 0.000 0.000 0.295 173 S C 1.258 175.858 174.600 0.000 0.000 1.267 173 S CA 0.011 58.211 58.200 0.000 0.000 1.074 173 S CB -0.249 62.951 63.200 0.000 0.000 0.829 173 S HN 0.840 nan 8.310 nan 0.000 0.497 174 E N 3.796 123.996 120.200 0.000 0.000 2.058 174 E HA -0.128 4.222 4.350 0.000 0.000 0.194 174 E C 2.182 178.782 176.600 0.000 0.000 0.997 174 E CA 1.309 57.709 56.400 -0.000 0.000 0.801 174 E CB -0.647 29.053 29.700 -0.000 0.000 0.746 174 E HN 0.931 nan 8.360 nan 0.000 0.450 175 G N 0.496 109.296 108.800 0.000 0.000 2.491 175 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 175 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 175 G C 1.671 176.571 174.900 0.000 0.000 1.180 175 G CA 1.084 46.184 45.100 0.000 0.000 0.774 175 G HN 0.271 nan 8.290 nan 0.000 0.562 176 S N 0.146 115.846 115.700 0.000 0.000 2.368 176 S HA -0.109 4.361 4.470 0.000 0.000 0.225 176 S C 2.723 177.323 174.600 0.000 0.000 1.030 176 S CA 1.870 60.070 58.200 0.000 0.000 0.999 176 S CB -0.368 62.832 63.200 0.000 0.000 0.844 176 S HN 0.346 nan 8.310 nan 0.000 0.459 177 S N 1.428 117.128 115.700 0.000 0.000 2.368 177 S HA 0.019 4.489 4.470 0.000 0.000 0.224 177 S C 2.233 176.833 174.600 0.000 0.000 1.029 177 S CA 1.005 59.205 58.200 0.000 0.000 0.988 177 S CB -0.705 62.495 63.200 0.000 0.000 0.838 177 S HN 0.687 nan 8.310 nan 0.000 0.462 178 A N 1.613 124.433 122.820 0.000 0.000 1.883 178 A HA -0.100 4.221 4.320 0.000 0.000 0.217 178 A C 2.145 179.729 177.584 0.000 0.000 1.186 178 A CA 1.596 53.633 52.037 0.000 0.000 0.624 178 A CB -0.797 18.203 19.000 0.000 0.000 0.822 178 A HN 0.422 nan 8.150 nan 0.000 0.444 179 L N -0.305 120.918 121.223 0.000 0.000 2.046 179 L HA -0.031 4.309 4.340 0.000 0.000 0.208 179 L C 2.648 179.519 176.870 0.001 0.000 1.077 179 L CA 2.200 57.040 54.840 0.000 0.000 0.747 179 L CB -0.875 41.184 42.059 0.001 0.000 0.896 179 L HN 0.346 nan 8.230 nan 0.000 0.432 180 A N -0.486 122.334 122.820 0.001 0.000 1.908 180 A HA -0.281 4.039 4.320 0.000 0.000 0.218 180 A C 2.479 180.064 177.584 0.001 0.000 1.181 180 A CA 2.081 54.118 52.037 0.001 0.000 0.627 180 A CB -0.672 18.329 19.000 0.001 0.000 0.818 180 A HN 0.517 nan 8.150 nan 0.000 0.445 181 K N -0.124 120.276 120.400 0.000 0.000 2.026 181 K HA -0.173 4.147 4.320 0.000 0.000 0.208 181 K C 1.614 178.214 176.600 0.001 0.000 1.048 181 K CA 1.767 58.055 56.287 0.000 0.000 0.929 181 K CB -0.324 32.176 32.500 0.000 0.000 0.713 181 K HN 0.649 nan 8.250 nan 0.000 0.439 182 N N 0.349 119.050 118.700 0.001 0.000 2.443 182 N HA -0.097 4.643 4.740 0.000 0.000 0.184 182 N C 1.058 176.569 175.510 0.001 0.000 1.037 182 N CA 0.448 53.499 53.050 0.001 0.000 0.896 182 N CB 0.052 38.539 38.487 0.001 0.000 0.959 182 N HN 0.168 nan 8.380 nan 0.000 0.442 183 L N -0.019 121.205 121.223 0.001 0.000 2.591 183 L HA 0.094 4.434 4.340 0.000 0.000 0.228 183 L C -0.027 176.844 176.870 0.001 0.000 1.133 183 L CA 0.336 55.177 54.840 0.001 0.000 0.880 183 L CB 0.080 42.140 42.059 0.001 0.000 1.033 183 L HN -0.017 nan 8.230 nan 0.000 0.450 184 T N 2.127 116.682 114.554 0.001 0.000 2.853 184 T HA 0.357 4.707 4.350 0.000 0.000 0.317 184 T C -2.072 172.629 174.700 0.001 0.000 1.059 184 T CA -1.036 61.065 62.100 0.001 0.000 0.954 184 T CB 1.076 69.945 68.868 0.001 0.000 0.994 184 T HN -0.013 nan 8.240 nan 0.000 0.479 185 P HA 0.525 nan 4.420 nan 0.000 0.278 185 P C -0.850 176.451 177.300 0.002 0.000 1.258 185 P CA -0.778 62.323 63.100 0.002 0.000 0.811 185 P CB 0.693 32.394 31.700 0.002 0.000 1.063 186 A N 2.653 125.474 122.820 0.002 0.000 2.395 186 A HA 0.204 4.524 4.320 0.000 0.000 0.286 186 A C 0.564 178.149 177.584 0.003 0.000 1.193 186 A CA -0.461 51.578 52.037 0.002 0.000 0.852 186 A CB -0.317 18.684 19.000 0.002 0.000 1.118 186 A HN 0.302 nan 8.150 nan 0.000 0.524 187 R N 2.564 123.066 120.500 0.003 0.000 2.401 187 R HA 0.177 4.517 4.340 0.000 0.000 0.299 187 R C -0.300 176.002 176.300 0.004 0.000 1.064 187 R CA 0.048 56.150 56.100 0.003 0.000 1.000 187 R CB 0.303 30.605 30.300 0.003 0.000 0.973 187 R HN 0.686 nan 8.270 nan 0.000 0.438 188 L N 3.413 124.638 121.223 0.004 0.000 2.371 188 L HA 0.242 4.582 4.340 0.000 0.000 0.272 188 L C 0.906 177.780 176.870 0.005 0.000 1.124 188 L CA -0.198 54.645 54.840 0.005 0.000 0.816 188 L CB 0.444 42.506 42.059 0.005 0.000 1.129 188 L HN 0.284 nan 8.230 nan 0.000 0.448 189 K N 1.873 122.276 120.400 0.006 0.000 2.298 189 K HA 0.407 4.727 4.320 0.000 0.000 0.280 189 K C 0.102 176.706 176.600 0.007 0.000 1.032 189 K CA -0.491 55.800 56.287 0.006 0.000 0.958 189 K CB 1.249 33.753 32.500 0.006 0.000 0.978 189 K HN 0.706 nan 8.250 nan 0.000 0.472 190 A N 1.870 124.694 122.820 0.007 0.000 2.429 190 A HA 0.123 4.443 4.320 0.000 0.000 0.242 190 A C 0.055 177.644 177.584 0.008 0.000 1.088 190 A CA 0.074 52.115 52.037 0.007 0.000 0.784 190 A CB 0.538 19.542 19.000 0.007 0.000 1.038 190 A HN 0.570 nan 8.150 nan 0.000 0.501 191 S N -0.465 115.241 115.700 0.009 0.000 2.538 191 S HA 0.567 5.037 4.470 0.000 0.000 0.288 191 S C -0.588 174.018 174.600 0.010 0.000 1.108 191 S CA -0.739 57.467 58.200 0.010 0.000 0.971 191 S CB 0.838 64.045 63.200 0.012 0.000 1.041 191 S HN 0.661 nan 8.310 nan 0.000 0.483 192 R N 2.386 122.892 120.500 0.010 0.000 2.265 192 R HA 0.598 4.938 4.340 0.000 0.000 0.319 192 R C 0.172 176.479 176.300 0.012 0.000 1.006 192 R CA -0.408 55.698 56.100 0.010 0.000 0.880 192 R CB 1.371 31.677 30.300 0.010 0.000 1.077 192 R HN 0.752 nan 8.270 nan 0.000 0.454 193 A N 2.242 125.068 122.820 0.011 0.000 2.483 193 A HA 0.492 4.812 4.320 0.000 0.000 0.238 193 A C 0.398 177.989 177.584 0.012 0.000 1.070 193 A CA 0.296 52.340 52.037 0.012 0.000 0.770 193 A CB 0.587 19.593 19.000 0.012 0.000 1.008 193 A HN 0.835 nan 8.150 nan 0.000 0.497 194 G N -1.198 107.610 108.800 0.014 0.000 3.222 194 G HA2 0.686 4.646 3.960 0.000 0.000 0.263 194 G HA3 0.686 4.646 3.960 0.000 0.000 0.263 194 G C -0.505 174.404 174.900 0.014 0.000 1.312 194 G CA 0.185 45.293 45.100 0.013 0.000 0.934 194 G HN 1.910 nan 8.290 nan 0.000 0.577 198 N N 1.239 119.963 118.700 0.040 0.000 2.813 198 N HA 0.261 5.001 4.740 0.000 0.000 0.282 198 N C -2.380 173.161 175.510 0.051 0.000 1.748 198 N CA -0.947 52.131 53.050 0.047 0.000 0.860 198 N CB 1.772 40.295 38.487 0.059 0.000 1.204 198 N HN 0.295 nan 8.380 nan 0.000 0.490 199 P HA -0.071 nan 4.420 nan 0.000 0.219 199 P C 0.997 178.320 177.300 0.039 0.000 1.146 199 P CA 1.123 64.246 63.100 0.037 0.000 0.808 199 P CB 0.436 32.151 31.700 0.026 0.000 0.779 200 S N -0.683 115.039 115.700 0.037 0.000 2.522 200 S HA 0.121 4.591 4.470 0.000 0.000 0.227 200 S C 1.482 176.106 174.600 0.040 0.000 0.986 200 S CA 0.483 58.703 58.200 0.032 0.000 0.929 200 S CB -0.382 62.834 63.200 0.025 0.000 0.769 200 S HN 0.177 nan 8.310 nan 0.000 0.529 201 L N 1.141 122.407 121.223 0.072 0.000 3.122 201 L HA 0.285 4.625 4.340 0.000 0.000 0.274 201 L C -0.398 176.587 176.870 0.192 0.000 1.222 201 L CA 0.034 54.947 54.840 0.123 0.000 1.028 201 L CB 0.705 42.852 42.059 0.145 0.000 1.386 201 L HN 0.038 nan 8.230 nan 0.000 0.578 202 T N 0.112 114.751 114.554 0.141 0.000 2.848 202 T HA 0.414 4.764 4.350 0.000 0.000 0.285 202 T C -0.177 174.605 174.700 0.136 0.000 0.995 202 T CA -0.317 61.888 62.100 0.176 0.000 0.970 202 T CB 2.887 71.821 68.868 0.110 0.000 0.976 202 T HN -0.292 nan 8.240 nan 0.000 0.441 203 V N 7.036 127.068 119.914 0.196 0.000 2.348 203 V HA 0.347 4.467 4.120 0.000 0.000 0.270 203 V C -1.865 174.278 176.094 0.082 0.000 1.037 203 V CA -1.650 60.715 62.300 0.107 0.000 0.872 203 V CB 0.742 32.639 31.823 0.123 0.000 1.002 203 V HN 0.681 nan 8.190 nan 0.000 0.464 204 P HA 0.301 nan 4.420 nan 0.000 0.281 204 P C -0.566 176.730 177.300 -0.006 0.000 1.264 204 P CA -0.930 62.186 63.100 0.027 0.000 0.824 204 P CB 1.069 32.781 31.700 0.019 0.000 1.092 205 K N 0.292 120.701 120.400 0.015 0.000 2.569 205 K HA 0.119 4.439 4.320 0.000 0.000 0.280 205 K C 1.267 177.805 176.600 -0.102 0.000 0.984 205 K CA 1.647 57.944 56.287 0.018 0.000 1.064 205 K CB -0.725 31.832 32.500 0.095 0.000 0.866 205 K HN 0.912 nan 8.250 nan 0.000 0.492 206 G N 2.099 110.664 108.800 -0.391 0.000 2.234 206 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 206 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 206 G C 0.188 174.681 174.900 -0.679 0.000 0.997 206 G CA -0.036 44.616 45.100 -0.747 0.000 0.623 206 G HN 0.533 nan 8.290 nan 0.000 0.514 210 P HA 0.261 nan 4.420 nan 0.000 0.275 210 P C -0.793 176.408 177.300 -0.165 0.000 1.227 210 P CA -0.142 62.887 63.100 -0.117 0.000 0.781 210 P CB 1.736 33.383 31.700 -0.087 0.000 0.906 211 c N 2.337 120.829 118.600 -0.179 0.000 2.994 211 c HA 0.785 5.355 4.570 0.000 0.000 0.305 211 c C 0.210 174.199 174.090 -0.168 0.000 1.251 211 c CA -0.218 55.970 56.329 -0.234 0.000 1.478 211 c CB 1.859 44.145 42.510 -0.372 0.000 1.922 211 c HN 0.733 nan 8.230 nan 0.000 0.472 212 G N 2.060 110.758 108.800 -0.172 0.000 2.417 212 G HA2 0.571 4.531 3.960 0.000 0.000 0.320 212 G HA3 0.571 4.531 3.960 0.000 0.000 0.320 212 G C -0.110 174.749 174.900 -0.068 0.000 1.204 212 G CA -0.050 44.987 45.100 -0.105 0.000 0.923 212 G HN 0.988 nan 8.290 nan 0.000 0.466 213 T N 0.411 114.972 114.554 0.012 0.000 2.940 213 T HA 0.392 4.742 4.350 0.000 0.000 0.309 213 T C 1.484 176.259 174.700 0.125 0.000 1.056 213 T CA 0.259 62.423 62.100 0.106 0.000 1.137 213 T CB 1.789 70.743 68.868 0.143 0.000 0.976 213 T HN 0.523 nan 8.240 nan 0.000 0.547 214 G N 2.136 111.080 108.800 0.241 0.000 2.508 214 G HA2 0.149 4.109 3.960 0.000 0.000 0.212 214 G HA3 0.149 4.109 3.960 0.000 0.000 0.212 214 G C 0.770 175.792 174.900 0.203 0.000 1.206 214 G CA 0.270 45.550 45.100 0.299 0.000 0.822 214 G HN 1.094 nan 8.290 nan 0.000 0.550 215 T N 0.231 114.901 114.554 0.194 0.000 2.888 215 T HA 0.291 4.641 4.350 0.000 0.000 0.301 215 T C 0.279 175.033 174.700 0.090 0.000 1.001 215 T CA -0.388 61.784 62.100 0.121 0.000 1.147 215 T CB 1.646 70.574 68.868 0.100 0.000 0.931 215 T HN 0.409 nan 8.240 nan 0.000 0.541 216 E N 1.848 122.088 120.200 0.068 0.000 2.485 216 E HA 0.148 4.499 4.350 0.000 0.000 0.266 216 E C -0.558 176.053 176.600 0.019 0.000 1.137 216 E CA -0.339 56.081 56.400 0.034 0.000 1.010 216 E CB 0.336 30.095 29.700 0.098 0.000 0.986 216 E HN 0.714 nan 8.360 nan 0.000 0.460 217 L N 2.155 123.356 121.223 -0.036 0.000 2.422 217 L HA 0.545 4.885 4.340 0.000 0.000 0.264 217 L C -1.783 175.103 176.870 0.026 0.000 0.984 217 L CA -0.715 54.113 54.840 -0.019 0.000 0.819 217 L CB 2.163 44.189 42.059 -0.056 0.000 1.330 217 L HN 0.550 nan 8.230 nan 0.000 0.410 218 D N 2.100 122.538 120.400 0.064 0.000 2.738 218 D HA 0.136 4.776 4.640 0.000 0.000 0.218 218 D C 0.202 176.545 176.300 0.071 0.000 1.345 218 D CA 0.026 54.096 54.000 0.116 0.000 0.943 218 D CB 2.099 42.991 40.800 0.152 0.000 1.514 218 D HN 0.695 nan 8.370 nan 0.000 0.585 219 T N 0.239 114.835 114.554 0.069 0.000 3.252 219 T HA 0.032 4.382 4.350 0.000 0.000 0.250 219 T C 1.382 176.110 174.700 0.047 0.000 1.123 219 T CA 0.451 62.578 62.100 0.045 0.000 1.006 219 T CB -0.184 68.709 68.868 0.041 0.000 0.992 219 T HN 0.245 nan 8.240 nan 0.000 0.547 220 T N 1.771 116.361 114.554 0.059 0.000 2.720 220 T HA 0.033 4.383 4.350 0.000 0.000 0.268 220 T C 0.680 175.390 174.700 0.016 0.000 1.037 220 T CA 0.845 62.969 62.100 0.040 0.000 1.144 220 T CB -0.108 68.784 68.868 0.039 0.000 0.864 220 T HN 0.362 nan 8.240 nan 0.000 0.444 221 V N 2.824 122.748 119.914 0.017 0.000 2.487 221 V HA 0.363 4.483 4.120 0.000 0.000 0.298 221 V C -2.433 173.664 176.094 0.004 0.000 1.028 221 V CA -2.273 60.031 62.300 0.006 0.000 0.860 221 V CB 1.681 33.507 31.823 0.006 0.000 0.991 221 V HN 0.117 nan 8.190 nan 0.000 0.427 222 P HA 0.478 nan 4.420 nan 0.000 0.266 222 P C 0.247 177.541 177.300 -0.011 0.000 1.195 222 P CA 0.477 63.573 63.100 -0.006 0.000 0.768 222 P CB 0.842 32.539 31.700 -0.005 0.000 0.838 223 G N 1.338 110.125 108.800 -0.021 0.000 2.510 223 G HA2 0.387 4.347 3.960 0.000 0.000 0.277 223 G HA3 0.387 4.347 3.960 0.000 0.000 0.277 223 G C -1.694 173.178 174.900 -0.047 0.000 1.223 223 G CA -0.520 44.565 45.100 -0.025 0.000 0.887 223 G HN 0.423 nan 8.290 nan 0.000 0.485 224 Q N -1.090 118.685 119.800 -0.043 0.000 2.297 224 Q HA 0.728 5.068 4.340 0.000 0.000 0.269 224 Q C -0.323 175.639 176.000 -0.062 0.000 1.051 224 Q CA -0.701 55.066 55.803 -0.060 0.000 0.869 224 Q CB 2.586 31.307 28.738 -0.029 0.000 1.346 224 Q HN 0.734 nan 8.270 nan 0.000 0.457 225 V N -1.406 118.453 119.914 -0.092 0.000 3.078 225 V HA 0.922 5.042 4.120 0.000 0.000 0.311 225 V C -0.778 175.414 176.094 0.163 0.000 1.138 225 V CA -1.028 61.253 62.300 -0.031 0.000 1.007 225 V CB 1.846 33.526 31.823 -0.239 0.000 1.045 225 V HN 0.850 nan 8.190 nan 0.000 0.432 226 S N 0.465 116.371 115.700 0.343 0.000 2.568 226 S HA 0.930 5.400 4.470 0.000 0.000 0.293 226 S C -0.431 174.519 174.600 0.583 0.000 1.089 226 S CA -0.329 58.194 58.200 0.538 0.000 0.945 226 S CB 1.614 65.043 63.200 0.381 0.000 1.077 226 S HN 2.223 nan 8.310 nan 0.000 0.485 227 c N 0.635 119.469 118.600 0.389 0.000 3.173 227 c HA 0.892 5.462 4.570 0.000 0.000 0.310 227 c C -0.783 173.207 174.090 -0.167 0.000 1.306 227 c CA -0.888 55.458 56.329 0.029 0.000 1.426 227 c CB 0.979 43.313 42.510 -0.293 0.000 1.800 227 c HN 1.257 nan 8.230 nan 0.000 0.470 228 R N 1.504 121.739 120.500 -0.442 0.000 2.494 228 R HA 0.679 5.020 4.340 0.000 0.000 0.305 228 R C -0.905 175.140 176.300 -0.425 0.000 0.959 228 R CA -0.405 55.285 56.100 -0.684 0.000 0.864 228 R CB 1.538 31.164 30.300 -1.123 0.000 1.159 228 R HN 0.820 nan 8.270 nan 0.000 0.446 229 V N 3.834 123.539 119.914 -0.348 0.000 2.557 229 V HA -0.078 4.043 4.120 0.000 0.000 0.301 229 V C 1.124 177.080 176.094 -0.230 0.000 1.026 229 V CA 0.764 62.909 62.300 -0.258 0.000 1.137 229 V CB 1.351 33.056 31.823 -0.198 0.000 0.917 229 V HN 0.969 nan 8.190 nan 0.000 0.484 230 S N 2.396 117.983 115.700 -0.189 0.000 2.458 230 S HA 0.075 4.545 4.470 0.000 0.000 0.223 230 S C 0.493 175.022 174.600 -0.118 0.000 1.019 230 S CA 0.498 58.607 58.200 -0.153 0.000 0.937 230 S CB 0.073 63.196 63.200 -0.129 0.000 0.788 230 S HN 0.831 nan 8.310 nan 0.000 0.511 231 Q N 0.822 120.556 119.800 -0.109 0.000 2.522 231 Q HA 0.279 4.619 4.340 0.000 0.000 0.285 231 Q C -2.093 173.858 176.000 -0.082 0.000 0.982 231 Q CA -0.718 55.039 55.803 -0.077 0.000 0.805 231 Q CB 1.107 29.814 28.738 -0.052 0.000 1.457 231 Q HN 0.038 nan 8.270 nan 0.000 0.394 232 D N 0.684 121.046 120.400 -0.064 0.000 2.382 232 D HA 0.262 4.903 4.640 0.000 0.000 0.240 232 D C -0.460 175.788 176.300 -0.086 0.000 1.146 232 D CA 0.254 54.177 54.000 -0.128 0.000 0.897 232 D CB 0.924 41.608 40.800 -0.193 0.000 1.197 232 D HN 0.262 nan 8.370 nan 0.000 0.432 233 V N 2.347 122.146 119.914 -0.191 0.000 2.444 233 V HA 0.223 4.343 4.120 0.000 0.000 0.294 233 V C -0.547 175.409 176.094 -0.230 0.000 1.022 233 V CA -0.780 61.454 62.300 -0.110 0.000 0.850 233 V CB 0.771 32.532 31.823 -0.105 0.000 0.992 233 V HN 0.392 nan 8.190 nan 0.000 0.426 234 Y N 1.700 121.922 120.300 -0.130 0.000 2.392 234 Y HA 0.461 5.011 4.550 0.000 0.000 0.323 234 Y C 1.380 177.209 175.900 -0.119 0.000 1.291 234 Y CA -0.269 57.750 58.100 -0.134 0.000 1.345 234 Y CB 1.287 39.683 38.460 -0.107 0.000 1.320 234 Y HN 0.745 nan 8.280 nan 0.000 0.518 235 S N 0.289 116.013 115.700 0.041 0.000 2.606 235 S HA 0.180 4.650 4.470 0.000 0.000 0.257 235 S C 1.362 175.980 174.600 0.031 0.000 1.327 235 S CA -0.350 57.855 58.200 0.009 0.000 0.984 235 S CB 0.697 63.901 63.200 0.006 0.000 0.941 235 S HN 0.888 nan 8.310 nan 0.000 0.576 236 A N 1.076 123.912 122.820 0.027 0.000 2.009 236 A HA -0.225 4.095 4.320 0.000 0.000 0.222 236 A C 1.577 179.168 177.584 0.012 0.000 1.175 236 A CA 2.166 54.214 52.037 0.020 0.000 0.651 236 A CB -1.240 17.775 19.000 0.025 0.000 0.815 236 A HN 0.984 nan 8.150 nan 0.000 0.459 237 D N -3.556 116.853 120.400 0.015 0.000 2.369 237 D HA 0.342 4.982 4.640 0.000 0.000 0.211 237 D C 1.147 177.442 176.300 -0.008 0.000 1.077 237 D CA 0.881 54.883 54.000 0.003 0.000 0.842 237 D CB -0.459 40.343 40.800 0.005 0.000 0.947 237 D HN 0.869 nan 8.370 nan 0.000 0.509 238 G N 0.474 109.280 108.800 0.009 0.000 2.176 238 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 238 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 238 G C 0.865 175.752 174.900 -0.021 0.000 0.979 238 G CA 0.511 45.595 45.100 -0.026 0.000 0.641 238 G HN 0.413 nan 8.290 nan 0.000 0.530 239 L N -0.568 120.682 121.223 0.044 0.000 2.416 239 L HA 0.340 4.681 4.340 0.000 0.000 0.216 239 L C 0.688 177.643 176.870 0.142 0.000 1.098 239 L CA 0.436 55.305 54.840 0.048 0.000 0.840 239 L CB 0.343 42.410 42.059 0.014 0.000 0.981 239 L HN 0.128 nan 8.230 nan 0.000 0.462 240 V N 0.317 120.327 119.914 0.160 0.000 2.531 240 V HA 0.310 4.430 4.120 0.000 0.000 0.301 240 V C 0.026 176.032 176.094 -0.148 0.000 1.034 240 V CA -0.788 61.525 62.300 0.021 0.000 0.865 240 V CB 2.098 33.885 31.823 -0.060 0.000 0.995 240 V HN 0.138 nan 8.190 nan 0.000 0.424 241 R N 3.164 123.395 120.500 -0.448 0.000 2.370 241 R HA 0.375 4.715 4.340 0.000 0.000 0.309 241 R C 0.121 176.026 176.300 -0.658 0.000 1.059 241 R CA 0.153 55.704 56.100 -0.915 0.000 0.981 241 R CB 0.417 30.249 30.300 -0.780 0.000 0.972 241 R HN 0.766 nan 8.270 nan 0.000 0.437 242 L N 4.481 125.315 121.223 -0.648 0.000 2.586 242 L HA 0.271 4.612 4.340 0.000 0.000 0.204 242 L C 0.349 176.805 176.870 -0.690 0.000 1.053 242 L CA 0.039 54.422 54.840 -0.761 0.000 0.856 242 L CB 0.369 41.885 42.059 -0.904 0.000 1.192 242 L HN 0.557 nan 8.230 nan 0.000 0.484 243 I N 1.106 121.393 120.570 -0.471 0.000 2.307 243 I HA 0.152 4.322 4.170 0.000 0.000 0.289 243 I C -0.957 175.029 176.117 -0.219 0.000 1.021 243 I CA -0.405 60.753 61.300 -0.236 0.000 1.224 243 I CB 1.095 39.021 38.000 -0.124 0.000 1.376 243 I HN -0.011 nan 8.210 nan 0.000 0.470 244 D N 6.615 126.919 120.400 -0.160 0.000 2.225 244 D HA 0.117 4.757 4.640 0.000 0.000 0.248 244 D C 0.133 176.350 176.300 -0.139 0.000 1.096 244 D CA -0.435 53.465 54.000 -0.165 0.000 0.863 244 D CB 1.215 41.943 40.800 -0.119 0.000 1.156 244 D HN 0.316 nan 8.370 nan 0.000 0.450 245 K N 0.904 121.217 120.400 -0.145 0.000 2.530 245 K HA 0.116 4.436 4.320 0.000 0.000 0.280 245 K C 1.013 177.528 176.600 -0.141 0.000 1.004 245 K CA 1.030 57.234 56.287 -0.138 0.000 1.071 245 K CB 0.040 32.472 32.500 -0.113 0.000 0.876 245 K HN 0.642 nan 8.250 nan 0.000 0.487 246 G N 2.097 110.783 108.800 -0.189 0.000 2.232 246 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 246 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 246 G C -0.066 174.682 174.900 -0.254 0.000 0.996 246 G CA 0.083 45.053 45.100 -0.218 0.000 0.626 246 G HN 0.648 nan 8.290 nan 0.000 0.509 247 S N 0.114 115.708 115.700 -0.177 0.000 2.568 247 S HA 0.407 4.878 4.470 0.000 0.000 0.282 247 S C -0.111 174.387 174.600 -0.170 0.000 1.338 247 S CA 0.113 58.256 58.200 -0.095 0.000 1.045 247 S CB 0.521 63.703 63.200 -0.030 0.000 0.873 247 S HN 0.332 nan 8.310 nan 0.000 0.516 248 W N 1.360 122.655 121.300 -0.009 0.000 2.438 248 W HA 0.542 5.202 4.660 0.000 0.000 0.324 248 W C -0.798 175.721 176.519 0.000 0.000 1.119 248 W CA -0.597 56.744 57.345 -0.006 0.000 1.221 248 W CB 1.007 30.477 29.460 0.017 0.000 1.253 248 W HN 0.283 nan 8.180 nan 0.000 0.555 249 V N 3.510 123.591 119.914 0.278 0.000 2.540 249 V HA 0.309 4.429 4.120 0.000 0.000 0.302 249 V C -0.258 176.068 176.094 0.388 0.000 1.035 249 V CA -1.032 61.391 62.300 0.205 0.000 0.873 249 V CB 1.503 33.280 31.823 -0.077 0.000 0.992 249 V HN 0.550 nan 8.190 nan 0.000 0.428 250 D N 2.794 123.412 120.400 0.363 0.000 2.256 250 D HA 0.731 5.371 4.640 0.000 0.000 0.246 250 D C -0.108 176.399 176.300 0.345 0.000 1.042 250 D CA -0.292 53.908 54.000 0.334 0.000 0.841 250 D CB 2.924 43.824 40.800 0.168 0.000 1.223 250 D HN 0.724 nan 8.370 nan 0.000 0.470 251 G N 0.911 109.816 108.800 0.174 0.000 2.782 251 G HA2 0.545 4.505 3.960 0.000 0.000 0.304 251 G HA3 0.545 4.505 3.960 0.000 0.000 0.304 251 G C -1.715 173.035 174.900 -0.251 0.000 1.315 251 G CA -0.847 44.186 45.100 -0.111 0.000 0.791 251 G HN 0.695 nan 8.290 nan 0.000 0.519 252 Q N -1.129 118.465 119.800 -0.344 0.000 2.377 252 Q HA 0.679 5.020 4.340 0.000 0.000 0.279 252 Q C -1.712 174.138 176.000 -0.249 0.000 1.049 252 Q CA -0.926 54.745 55.803 -0.221 0.000 0.825 252 Q CB 2.598 31.274 28.738 -0.102 0.000 1.401 252 Q HN 0.478 nan 8.270 nan 0.000 0.404 253 I N 2.057 122.528 120.570 -0.164 0.000 2.420 253 I HA 0.273 4.443 4.170 0.000 0.000 0.282 253 I C 0.256 176.350 176.117 -0.038 0.000 1.019 253 I CA -0.669 60.563 61.300 -0.113 0.000 1.130 253 I CB 1.962 39.892 38.000 -0.117 0.000 1.262 253 I HN 0.963 nan 8.210 nan 0.000 0.454 254 T N 0.272 114.832 114.554 0.010 0.000 3.044 254 T HA 0.388 4.738 4.350 0.000 0.000 0.260 254 T C 0.522 175.233 174.700 0.018 0.000 1.019 254 T CA -0.277 61.831 62.100 0.012 0.000 0.921 254 T CB 0.587 69.466 68.868 0.018 0.000 1.053 254 T HN 0.618 nan 8.240 nan 0.000 0.533 255 G N -0.702 108.117 108.800 0.032 0.000 2.733 255 G HA2 0.702 4.662 3.960 0.000 0.000 0.288 255 G HA3 0.702 4.662 3.960 0.000 0.000 0.288 255 G C -0.333 174.583 174.900 0.027 0.000 1.373 255 G CA -0.405 44.709 45.100 0.024 0.000 0.895 255 G HN 0.404 nan 8.290 nan 0.000 0.479 256 G N -1.284 107.529 108.800 0.022 0.000 2.990 256 G HA2 0.694 4.654 3.960 0.000 0.000 0.208 256 G HA3 0.694 4.654 3.960 0.000 0.000 0.208 256 G C -0.222 174.696 174.900 0.030 0.000 1.334 256 G CA -0.502 44.614 45.100 0.027 0.000 1.024 256 G HN 1.169 nan 8.290 nan 0.000 0.574 257 I N -2.927 117.662 120.570 0.032 0.000 2.863 257 I HA 0.834 5.005 4.170 0.000 0.000 0.311 257 I C -0.782 175.348 176.117 0.022 0.000 1.026 257 I CA -1.124 60.194 61.300 0.030 0.000 1.077 257 I CB 2.356 40.377 38.000 0.035 0.000 1.262 257 I HN 0.206 nan 8.210 nan 0.000 0.461 258 K N 1.354 121.764 120.400 0.018 0.000 2.221 258 K HA 0.345 4.665 4.320 0.000 0.000 0.243 258 K C -1.108 175.501 176.600 0.015 0.000 0.968 258 K CA -0.715 55.579 56.287 0.012 0.000 0.846 258 K CB 1.020 33.526 32.500 0.010 0.000 1.141 258 K HN 0.528 nan 8.250 nan 0.000 0.434 259 D N 0.647 121.055 120.400 0.012 0.000 2.525 259 D HA 0.080 4.720 4.640 0.000 0.000 0.235 259 D C 1.026 177.344 176.300 0.029 0.000 1.137 259 D CA 1.711 55.725 54.000 0.024 0.000 0.868 259 D CB 0.780 41.603 40.800 0.037 0.000 1.180 259 D HN 0.761 nan 8.370 nan 0.000 0.465 260 G N 2.099 110.917 108.800 0.031 0.000 2.157 260 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 260 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 260 G C 0.088 175.003 174.900 0.025 0.000 0.982 260 G CA -0.114 45.004 45.100 0.029 0.000 0.650 260 G HN 0.535 nan 8.290 nan 0.000 0.527 261 Q N -0.930 118.885 119.800 0.025 0.000 2.342 261 Q HA 0.732 5.072 4.340 0.000 0.000 0.267 261 Q C 0.280 176.296 176.000 0.028 0.000 1.038 261 Q CA -0.211 55.608 55.803 0.027 0.000 0.832 261 Q CB 2.175 30.930 28.738 0.028 0.000 1.323 261 Q HN 0.707 nan 8.270 nan 0.000 0.448 262 A N 2.380 125.218 122.820 0.029 0.000 2.610 262 A HA 0.304 4.624 4.320 0.000 0.000 0.291 262 A C -0.206 177.396 177.584 0.030 0.000 1.116 262 A CA -0.248 51.807 52.037 0.030 0.000 0.963 262 A CB 0.219 19.235 19.000 0.028 0.000 1.220 262 A HN 0.730 nan 8.150 nan 0.000 0.530 263 R N -2.138 118.382 120.500 0.033 0.000 2.663 263 R HA 0.770 5.110 4.340 0.000 0.000 0.267 263 R C -1.964 174.361 176.300 0.043 0.000 1.038 263 R CA -0.629 55.492 56.100 0.034 0.000 0.886 263 R CB 1.597 31.918 30.300 0.035 0.000 1.249 263 R HN 0.126 nan 8.270 nan 0.000 0.463 264 V N 2.647 122.584 119.914 0.039 0.000 2.735 264 V HA 0.515 4.635 4.120 0.000 0.000 0.310 264 V C -0.954 175.179 176.094 0.066 0.000 1.061 264 V CA -1.025 61.308 62.300 0.055 0.000 0.913 264 V CB 1.758 33.600 31.823 0.032 0.000 1.005 264 V HN 0.701 nan 8.190 nan 0.000 0.428 265 F N 6.270 126.204 119.950 -0.028 0.000 2.578 265 F HA 0.455 4.982 4.527 0.000 0.000 0.376 265 F C -0.175 175.576 175.800 -0.082 0.000 1.085 265 F CA 0.486 58.463 58.000 -0.039 0.000 1.260 265 F CB 0.684 39.662 39.000 -0.037 0.000 1.095 265 F HN 0.271 nan 8.300 nan 0.000 0.573 266 V N 8.045 127.465 119.914 -0.824 0.000 2.483 266 V HA 0.270 4.391 4.120 0.000 0.000 0.297 266 V C -0.885 174.603 176.094 -1.010 0.000 1.027 266 V CA -0.956 60.878 62.300 -0.776 0.000 0.855 266 V CB 1.446 32.900 31.823 -0.615 0.000 0.995 266 V HN 0.657 nan 8.190 nan 0.000 0.424 267 L N 5.626 126.414 121.223 -0.724 0.000 2.255 267 L HA 0.561 4.901 4.340 0.000 0.000 0.289 267 L C -0.952 175.701 176.870 -0.362 0.000 1.046 267 L CA -0.316 54.280 54.840 -0.406 0.000 0.816 267 L CB 0.382 42.393 42.059 -0.080 0.000 1.197 267 L HN 0.641 nan 8.230 nan 0.000 0.427 268 W N 5.033 126.290 121.300 -0.073 0.000 2.322 268 W HA 0.335 4.995 4.660 0.000 0.000 0.307 268 W C 1.135 177.662 176.519 0.013 0.000 1.220 268 W CA -0.276 57.059 57.345 -0.017 0.000 1.210 268 W CB 1.184 30.640 29.460 -0.007 0.000 1.223 268 W HN 0.672 nan 8.180 nan 0.000 0.511 269 E N 2.210 122.566 120.200 0.260 0.000 2.075 269 E HA 0.093 4.443 4.350 0.000 0.000 0.193 269 E C 0.357 177.047 176.600 0.151 0.000 0.950 269 E CA 0.269 56.763 56.400 0.157 0.000 0.859 269 E CB 0.313 30.074 29.700 0.100 0.000 0.846 269 E HN 0.367 nan 8.360 nan 0.000 0.467 270 R N 0.552 121.148 120.500 0.161 0.000 2.686 270 R HA 0.447 4.787 4.340 0.000 0.000 0.286 270 R C -1.225 175.156 176.300 0.135 0.000 0.969 270 R CA -0.521 55.650 56.100 0.119 0.000 0.898 270 R CB 1.259 31.612 30.300 0.088 0.000 1.183 270 R HN 0.099 nan 8.270 nan 0.000 0.456 271 I N 3.483 124.118 120.570 0.108 0.000 2.359 271 I HA 0.423 4.593 4.170 0.000 0.000 0.294 271 I C -0.054 176.134 176.117 0.118 0.000 0.987 271 I CA -0.727 60.640 61.300 0.111 0.000 1.225 271 I CB 1.718 39.783 38.000 0.109 0.000 1.366 271 I HN 0.471 nan 8.210 nan 0.000 0.466 272 R N 5.179 125.763 120.500 0.140 0.000 2.502 272 R HA 0.269 4.609 4.340 0.000 0.000 0.300 272 R C -0.936 175.452 176.300 0.147 0.000 0.984 272 R CA -0.662 55.519 56.100 0.136 0.000 0.882 272 R CB 1.285 31.670 30.300 0.142 0.000 1.180 272 R HN 0.607 nan 8.270 nan 0.000 0.444 273 N N 3.097 121.872 118.700 0.125 0.000 2.408 273 N HA -0.023 4.717 4.740 0.000 0.000 0.257 273 N C -0.150 175.427 175.510 0.112 0.000 1.064 273 N CA -0.089 53.027 53.050 0.110 0.000 0.952 273 N CB 1.438 39.997 38.487 0.120 0.000 1.093 273 N HN 0.674 nan 8.380 nan 0.000 0.490 274 D N 2.563 123.038 120.400 0.125 0.000 2.349 274 D HA -0.084 4.556 4.640 0.000 0.000 0.215 274 D C 0.946 177.297 176.300 0.085 0.000 1.016 274 D CA 0.920 54.994 54.000 0.124 0.000 0.870 274 D CB 0.093 41.005 40.800 0.187 0.000 0.917 274 D HN 0.560 nan 8.370 nan 0.000 0.524 275 Q N -0.557 119.284 119.800 0.069 0.000 2.137 275 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 275 Q C 0.921 176.955 176.000 0.057 0.000 0.960 275 Q CA 1.275 57.109 55.803 0.053 0.000 0.847 275 Q CB 0.231 28.991 28.738 0.036 0.000 0.915 275 Q HN 0.227 nan 8.270 nan 0.000 0.448 276 D N -2.072 118.370 120.400 0.071 0.000 2.469 276 D HA 0.099 4.739 4.640 0.000 0.000 0.240 276 D C 0.956 177.295 176.300 0.065 0.000 1.087 276 D CA 0.968 55.017 54.000 0.082 0.000 0.876 276 D CB 0.814 41.691 40.800 0.127 0.000 1.160 276 D HN 0.268 nan 8.370 nan 0.000 0.497 277 G N 0.344 109.182 108.800 0.062 0.000 2.179 277 G HA2 -0.277 3.684 3.960 0.000 0.000 0.260 277 G HA3 -0.277 3.684 3.960 0.000 0.000 0.260 277 G C 0.545 175.467 174.900 0.037 0.000 0.977 277 G CA 0.725 45.852 45.100 0.045 0.000 0.641 277 G HN 0.351 nan 8.290 nan 0.000 0.533 278 T N 1.820 116.407 114.554 0.054 0.000 2.902 278 T HA 0.453 4.803 4.350 0.000 0.000 0.301 278 T C 0.680 175.420 174.700 0.065 0.000 1.012 278 T CA 1.028 63.153 62.100 0.042 0.000 1.151 278 T CB 0.723 69.660 68.868 0.116 0.000 0.946 278 T HN 1.021 nan 8.240 nan 0.000 0.542 279 I N 0.241 120.818 120.570 0.012 0.000 2.582 279 I HA 0.869 5.039 4.170 0.000 0.000 0.292 279 I C -0.875 175.209 176.117 -0.055 0.000 1.066 279 I CA -1.325 59.981 61.300 0.010 0.000 1.053 279 I CB 2.063 40.066 38.000 0.003 0.000 1.241 279 I HN 0.371 nan 8.210 nan 0.000 0.421 280 V N 4.451 124.343 119.914 -0.037 0.000 2.808 280 V HA 0.469 4.589 4.120 0.000 0.000 0.308 280 V C -1.118 174.961 176.094 -0.024 0.000 1.099 280 V CA -0.447 61.788 62.300 -0.107 0.000 0.920 280 V CB 2.341 34.002 31.823 -0.270 0.000 1.014 280 V HN 0.813 nan 8.190 nan 0.000 0.425 281 N N 5.771 124.455 118.700 -0.027 0.000 2.415 281 N HA 0.282 5.023 4.740 0.000 0.000 0.250 281 N C 1.045 176.572 175.510 0.029 0.000 1.127 281 N CA 0.030 53.090 53.050 0.016 0.000 0.945 281 N CB 1.127 39.621 38.487 0.012 0.000 1.196 281 N HN 0.822 nan 8.380 nan 0.000 0.499 282 I N -1.761 118.849 120.570 0.067 0.000 2.876 282 I HA 0.052 4.222 4.170 0.000 0.000 0.264 282 I C -0.517 175.663 176.117 0.104 0.000 1.204 282 I CA 0.112 61.463 61.300 0.084 0.000 1.485 282 I CB -0.085 37.977 38.000 0.104 0.000 1.103 282 I HN 0.044 nan 8.210 nan 0.000 0.446 283 D N 2.916 123.383 120.400 0.112 0.000 2.810 283 D HA -0.153 4.488 4.640 0.000 0.000 0.224 283 D C -0.281 176.105 176.300 0.142 0.000 1.222 283 D CA 0.891 54.960 54.000 0.116 0.000 0.698 283 D CB -0.811 40.042 40.800 0.089 0.000 0.961 283 D HN 0.488 nan 8.370 nan 0.000 0.403 284 S N -0.709 115.098 115.700 0.178 0.000 2.599 284 S HA 0.816 5.286 4.470 0.000 0.000 0.287 284 S C -0.098 174.623 174.600 0.202 0.000 1.105 284 S CA -0.480 57.842 58.200 0.202 0.000 0.899 284 S CB 2.253 65.581 63.200 0.213 0.000 1.100 284 S HN 0.416 nan 8.310 nan 0.000 0.482 285 A N 1.081 124.007 122.820 0.176 0.000 2.331 285 A HA 0.706 5.026 4.320 0.000 0.000 0.283 285 A C 0.635 178.326 177.584 0.179 0.000 1.142 285 A CA -0.315 51.740 52.037 0.030 0.000 0.812 285 A CB -0.091 18.934 19.000 0.042 0.000 1.074 285 A HN 0.902 nan 8.150 nan 0.000 0.497 286 G N 0.881 109.775 108.800 0.157 0.000 2.527 286 G HA2 0.496 4.456 3.960 0.000 0.000 0.248 286 G HA3 0.496 4.456 3.960 0.000 0.000 0.248 286 G C 0.223 175.226 174.900 0.172 0.000 1.231 286 G CA 0.605 45.929 45.100 0.374 0.000 0.838 286 G HN 1.334 nan 8.290 nan 0.000 0.570 287 T N -1.154 113.507 114.554 0.178 0.000 2.838 287 T HA 0.433 4.783 4.350 0.000 0.000 0.292 287 T C 0.145 174.902 174.700 0.095 0.000 1.113 287 T CA -1.053 61.118 62.100 0.119 0.000 1.008 287 T CB 1.344 70.294 68.868 0.137 0.000 1.259 287 T HN 0.388 nan 8.240 nan 0.000 0.520 288 N N 0.786 119.529 118.700 0.071 0.000 2.174 288 N HA -0.014 4.726 4.740 0.000 0.000 0.229 288 N C 1.496 177.033 175.510 0.045 0.000 1.259 288 N CA 0.488 53.569 53.050 0.052 0.000 0.859 288 N CB 0.061 38.578 38.487 0.050 0.000 1.086 288 N HN 0.675 nan 8.380 nan 0.000 0.446 289 S N 0.318 116.035 115.700 0.027 0.000 2.419 289 S HA -0.068 4.402 4.470 0.000 0.000 0.235 289 S C 1.578 176.193 174.600 0.024 0.000 1.019 289 S CA 0.803 59.013 58.200 0.016 0.000 0.982 289 S CB -0.024 63.179 63.200 0.006 0.000 0.789 289 S HN 0.433 nan 8.310 nan 0.000 0.490 290 L N 0.145 121.389 121.223 0.035 0.000 2.607 290 L HA 0.291 4.632 4.340 0.000 0.000 0.228 290 L C 1.595 178.505 176.870 0.066 0.000 1.123 290 L CA 0.308 55.172 54.840 0.041 0.000 0.890 290 L CB 0.051 42.130 42.059 0.033 0.000 1.103 290 L HN 0.476 nan 8.230 nan 0.000 0.468 291 G N -0.049 108.802 108.800 0.085 0.000 2.175 291 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 291 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 291 G C 0.403 175.379 174.900 0.126 0.000 0.982 291 G CA 0.326 45.513 45.100 0.144 0.000 0.641 291 G HN 0.443 nan 8.290 nan 0.000 0.527 292 S N 0.031 115.778 115.700 0.078 0.000 2.617 292 S HA 0.787 5.257 4.470 0.000 0.000 0.269 292 S C 0.578 175.208 174.600 0.050 0.000 1.292 292 S CA 0.536 58.767 58.200 0.051 0.000 1.010 292 S CB 1.912 65.136 63.200 0.040 0.000 0.944 292 S HN 1.901 nan 8.310 nan 0.000 0.536 293 A N 1.296 124.137 122.820 0.035 0.000 2.363 293 A HA 0.703 5.023 4.320 0.000 0.000 0.270 293 A C 0.984 178.603 177.584 0.059 0.000 1.121 293 A CA 0.121 52.184 52.037 0.045 0.000 0.800 293 A CB -0.934 18.091 19.000 0.041 0.000 1.052 293 A HN 2.462 nan 8.150 nan 0.000 0.493 294 G N 0.679 109.510 108.800 0.052 0.000 2.692 294 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 294 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 294 G C -0.564 174.359 174.900 0.039 0.000 1.243 294 G CA -0.469 44.653 45.100 0.037 0.000 0.782 294 G HN 1.003 nan 8.290 nan 0.000 0.625 295 I N 2.958 123.543 120.570 0.025 0.000 2.352 295 I HA 0.228 4.398 4.170 0.000 0.000 0.290 295 I C -1.696 174.435 176.117 0.024 0.000 1.036 295 I CA -1.808 59.515 61.300 0.038 0.000 1.336 295 I CB 1.444 39.469 38.000 0.042 0.000 1.407 295 I HN 0.206 nan 8.210 nan 0.000 0.497 296 P HA 0.215 nan 4.420 nan 0.000 0.272 296 P C -0.049 177.253 177.300 0.005 0.000 1.223 296 P CA -0.091 63.021 63.100 0.019 0.000 0.784 296 P CB 0.925 32.638 31.700 0.021 0.000 0.923 297 G N 0.590 109.396 108.800 0.010 0.000 2.749 297 G HA2 0.405 4.365 3.960 0.000 0.000 0.300 297 G HA3 0.405 4.365 3.960 0.000 0.000 0.300 297 G C -1.769 173.156 174.900 0.041 0.000 1.352 297 G CA -0.622 44.479 45.100 0.002 0.000 0.789 297 G HN 0.403 nan 8.290 nan 0.000 0.509 298 Q N -0.181 119.671 119.800 0.086 0.000 2.290 298 Q HA 0.533 4.873 4.340 0.000 0.000 0.259 298 Q C -0.625 175.433 176.000 0.096 0.000 0.941 298 Q CA -0.609 55.262 55.803 0.114 0.000 0.912 298 Q CB 2.690 31.548 28.738 0.200 0.000 1.244 298 Q HN 0.248 nan 8.270 nan 0.000 0.441 299 V N 2.524 122.468 119.914 0.049 0.000 2.498 299 V HA 0.107 4.228 4.120 0.000 0.000 0.279 299 V C -0.197 175.879 176.094 -0.030 0.000 1.048 299 V CA -0.297 62.014 62.300 0.018 0.000 0.967 299 V CB 1.459 33.289 31.823 0.011 0.000 0.988 299 V HN 0.699 nan 8.190 nan 0.000 0.473 300 D N 3.939 124.282 120.400 -0.096 0.000 2.441 300 D HA 0.447 5.087 4.640 0.000 0.000 0.231 300 D C 0.670 176.740 176.300 -0.383 0.000 1.073 300 D CA -0.318 53.524 54.000 -0.263 0.000 0.850 300 D CB 1.897 42.475 40.800 -0.369 0.000 1.062 300 D HN 0.534 nan 8.370 nan 0.000 0.524 301 A N 3.770 126.459 122.820 -0.218 0.000 2.172 301 A HA 0.017 4.337 4.320 0.000 0.000 0.216 301 A C 0.587 178.123 177.584 -0.080 0.000 1.154 301 A CA 0.768 52.737 52.037 -0.113 0.000 0.701 301 A CB -0.892 18.099 19.000 -0.016 0.000 0.789 301 A HN 0.907 nan 8.150 nan 0.000 0.465 305 E N 1.593 121.740 120.200 -0.088 0.000 2.209 305 E HA -0.146 4.204 4.350 0.000 0.000 0.196 305 E C 1.724 178.206 176.600 -0.197 0.000 0.993 305 E CA 1.683 57.933 56.400 -0.249 0.000 0.819 305 E CB -0.291 29.353 29.700 -0.094 0.000 0.745 305 E HN 0.196 nan 8.360 nan 0.000 0.477 306 R N -0.577 119.879 120.500 -0.073 0.000 2.276 306 R HA 0.092 4.433 4.340 0.000 0.000 0.196 306 R C 0.831 177.167 176.300 0.061 0.000 0.961 306 R CA 0.307 56.386 56.100 -0.035 0.000 1.024 306 R CB 0.286 30.512 30.300 -0.124 0.000 0.940 306 R HN 0.073 nan 8.270 nan 0.000 0.480 307 L N -0.396 120.810 121.223 -0.029 0.000 2.717 307 L HA 0.142 4.482 4.340 0.000 0.000 0.239 307 L C 2.039 178.771 176.870 -0.229 0.000 1.086 307 L CA 0.798 55.622 54.840 -0.027 0.000 0.897 307 L CB -0.090 42.024 42.059 0.092 0.000 1.214 307 L HN 0.024 nan 8.230 nan 0.000 0.508 308 R N -0.460 119.688 120.500 -0.587 0.000 2.127 308 R HA -0.080 4.260 4.340 0.000 0.000 0.238 308 R C 1.905 177.967 176.300 -0.397 0.000 1.134 308 R CA 1.577 57.148 56.100 -0.882 0.000 0.975 308 R CB -1.122 28.192 30.300 -1.643 0.000 0.865 308 R HN 0.219 nan 8.270 nan 0.000 0.447 309 G N 1.172 109.809 108.800 -0.272 0.000 2.552 309 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 309 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 309 G C 1.742 176.569 174.900 -0.122 0.000 1.240 309 G CA 1.275 46.287 45.100 -0.147 0.000 0.796 309 G HN 0.498 nan 8.290 nan 0.000 0.568 310 A N 0.516 123.274 122.820 -0.103 0.000 1.917 310 A HA 0.046 4.366 4.320 0.000 0.000 0.219 310 A C 1.666 179.180 177.584 -0.117 0.000 1.182 310 A CA 0.854 52.839 52.037 -0.087 0.000 0.633 310 A CB -0.469 18.497 19.000 -0.057 0.000 0.819 310 A HN 0.412 nan 8.150 nan 0.000 0.448 314 S N 2.517 118.040 115.700 -0.295 0.000 2.402 314 S HA -0.147 4.323 4.470 0.000 0.000 0.233 314 S C 1.920 176.391 174.600 -0.215 0.000 1.030 314 S CA 1.230 59.322 58.200 -0.179 0.000 1.003 314 S CB -0.622 62.511 63.200 -0.112 0.000 0.813 314 S HN 0.411 nan 8.310 nan 0.000 0.477 315 L N -0.166 120.842 121.223 -0.359 0.000 2.079 315 L HA -0.112 4.229 4.340 0.000 0.000 0.210 315 L C 2.477 179.260 176.870 -0.144 0.000 1.081 315 L CA 1.757 56.441 54.840 -0.261 0.000 0.752 315 L CB -0.817 41.086 42.059 -0.260 0.000 0.896 315 L HN 0.342 nan 8.230 nan 0.000 0.433 316 F N 0.268 120.230 119.950 0.020 0.000 2.014 316 F HA -0.218 4.309 4.527 0.000 0.000 0.295 316 F C 3.011 178.818 175.800 0.012 0.000 1.145 316 F CA 1.066 59.075 58.000 0.015 0.000 1.178 316 F CB -1.814 37.194 39.000 0.012 0.000 0.972 316 F HN 0.141 nan 8.300 nan 0.000 0.476 317 S N 0.363 116.151 115.700 0.146 0.000 2.399 317 S HA -0.324 4.146 4.470 0.000 0.000 0.235 317 S C 1.681 176.312 174.600 0.051 0.000 1.063 317 S CA 2.116 60.363 58.200 0.079 0.000 1.070 317 S CB -1.024 62.198 63.200 0.036 0.000 0.904 317 S HN 0.402 nan 8.310 nan 0.000 0.456 318 D N 1.753 122.169 120.400 0.027 0.000 2.077 318 D HA -0.041 4.599 4.640 0.000 0.000 0.193 318 D C 2.509 178.835 176.300 0.043 0.000 0.989 318 D CA 2.328 56.341 54.000 0.022 0.000 0.831 318 D CB -1.138 39.664 40.800 0.002 0.000 0.979 318 D HN 0.784 nan 8.370 nan 0.000 0.449 319 T N -1.100 113.494 114.554 0.067 0.000 3.051 319 T HA -0.024 4.327 4.350 0.000 0.000 0.269 319 T C 2.071 176.818 174.700 0.079 0.000 1.127 319 T CA 0.474 62.621 62.100 0.078 0.000 1.107 319 T CB -0.351 68.583 68.868 0.111 0.000 0.898 319 T HN 0.095 nan 8.240 nan 0.000 0.517 320 L N 1.553 122.830 121.223 0.090 0.000 2.095 320 L HA 0.014 4.354 4.340 0.000 0.000 0.204 320 L C 3.238 180.138 176.870 0.049 0.000 1.080 320 L CA 1.590 56.476 54.840 0.077 0.000 0.759 320 L CB -1.048 41.069 42.059 0.096 0.000 0.914 320 L HN 0.467 nan 8.230 nan 0.000 0.439 321 T N -2.226 112.353 114.554 0.042 0.000 2.951 321 T HA 0.141 4.491 4.350 0.000 0.000 0.268 321 T C 0.848 175.564 174.700 0.026 0.000 1.073 321 T CA 0.561 62.678 62.100 0.029 0.000 1.134 321 T CB -0.107 68.775 68.868 0.023 0.000 0.884 321 T HN 0.238 nan 8.240 nan 0.000 0.479 345 A N 0.279 123.089 122.820 -0.018 0.000 1.903 345 A HA -0.220 4.100 4.320 0.000 0.000 0.219 345 A C 2.082 179.653 177.584 -0.023 0.000 1.191 345 A CA 2.943 54.964 52.037 -0.026 0.000 0.638 345 A CB -1.155 17.828 19.000 -0.029 0.000 0.823 345 A HN 0.614 nan 8.150 nan 0.000 0.451 346 S N -0.744 114.947 115.700 -0.015 0.000 2.428 346 S HA -0.090 4.380 4.470 0.000 0.000 0.230 346 S C 1.899 176.498 174.600 -0.001 0.000 1.014 346 S CA 1.338 59.532 58.200 -0.009 0.000 0.957 346 S CB -0.172 63.025 63.200 -0.006 0.000 0.784 346 S HN 0.754 nan 8.310 nan 0.000 0.499 347 E N 2.537 122.736 120.200 -0.001 0.000 2.107 347 E HA 0.055 4.405 4.350 0.000 0.000 0.191 347 E C 1.912 178.518 176.600 0.009 0.000 0.982 347 E CA 1.227 57.629 56.400 0.004 0.000 0.809 347 E CB -0.607 29.095 29.700 0.002 0.000 0.756 347 E HN 0.323 nan 8.360 nan 0.000 0.459 348 A N 0.887 123.708 122.820 0.002 0.000 1.859 348 A HA -0.175 4.146 4.320 0.000 0.000 0.217 348 A C 2.243 179.853 177.584 0.044 0.000 1.198 348 A CA 1.767 53.808 52.037 0.008 0.000 0.629 348 A CB -1.096 17.893 19.000 -0.018 0.000 0.830 348 A HN 0.384 nan 8.150 nan 0.000 0.446 349 L N -0.411 120.824 121.223 0.019 0.000 2.042 349 L HA -0.159 4.182 4.340 0.000 0.000 0.210 349 L C 2.515 179.454 176.870 0.114 0.000 1.076 349 L CA 2.198 57.064 54.840 0.042 0.000 0.749 349 L CB -0.659 41.391 42.059 -0.014 0.000 0.893 349 L HN 0.453 nan 8.230 nan 0.000 0.432 350 R N -1.461 119.077 120.500 0.063 0.000 2.094 350 R HA -0.212 4.128 4.340 0.000 0.000 0.239 350 R C 2.562 178.897 176.300 0.059 0.000 1.137 350 R CA 1.853 57.985 56.100 0.054 0.000 0.943 350 R CB -0.503 29.813 30.300 0.027 0.000 0.850 350 R HN 0.420 nan 8.270 nan 0.000 0.433 351 S N -0.783 114.951 115.700 0.057 0.000 2.402 351 S HA -0.145 4.325 4.470 0.000 0.000 0.229 351 S C 0.694 175.327 174.600 0.055 0.000 1.021 351 S CA 0.407 58.629 58.200 0.036 0.000 0.974 351 S CB -0.275 62.936 63.200 0.018 0.000 0.800 351 S HN 0.362 nan 8.310 nan 0.000 0.484 355 I N 2.632 123.135 120.570 -0.112 0.000 2.378 355 I HA 0.787 4.957 4.170 0.000 0.000 0.291 355 I C -3.025 173.029 176.117 -0.106 0.000 0.992 355 I CA -2.205 59.028 61.300 -0.112 0.000 1.154 355 I CB 2.175 40.100 38.000 -0.126 0.000 1.315 355 I HN -0.113 nan 8.210 nan 0.000 0.448 356 P HA 0.456 nan 4.420 nan 0.000 0.279 356 P C -2.767 174.568 177.300 0.058 0.000 1.252 356 P CA -1.771 61.316 63.100 -0.021 0.000 0.811 356 P CB 0.423 32.121 31.700 -0.005 0.000 1.035 357 P HA 0.125 nan 4.420 nan 0.000 0.273 357 P C -0.350 177.027 177.300 0.129 0.000 1.250 357 P CA 0.285 63.441 63.100 0.094 0.000 0.793 357 P CB 0.206 31.915 31.700 0.014 0.000 1.011 358 T N -2.038 112.596 114.554 0.134 0.000 2.906 358 T HA 0.647 4.997 4.350 0.000 0.000 0.295 358 T C -0.840 173.914 174.700 0.090 0.000 1.075 358 T CA -0.854 61.330 62.100 0.140 0.000 1.005 358 T CB 1.208 70.219 68.868 0.240 0.000 1.136 358 T HN 0.274 nan 8.240 nan 0.000 0.498 359 L N 2.093 123.373 121.223 0.095 0.000 2.346 359 L HA 0.782 5.122 4.340 0.000 0.000 0.274 359 L C -1.337 175.620 176.870 0.146 0.000 1.007 359 L CA -0.909 53.988 54.840 0.095 0.000 0.818 359 L CB 1.680 43.774 42.059 0.058 0.000 1.284 359 L HN 0.867 nan 8.230 nan 0.000 0.424 360 Y N 3.237 123.549 120.300 0.021 0.000 2.524 360 Y HA 0.707 5.257 4.550 0.000 0.000 0.344 360 Y C -1.594 174.322 175.900 0.027 0.000 1.012 360 Y CA -0.778 57.338 58.100 0.025 0.000 1.068 360 Y CB 1.857 40.331 38.460 0.024 0.000 1.249 360 Y HN 0.686 nan 8.280 nan 0.000 0.468 361 D N 3.601 123.493 120.400 -0.847 0.000 2.970 361 D HA 0.162 4.802 4.640 0.000 0.000 0.230 361 D C -1.367 174.385 176.300 -0.915 0.000 1.276 361 D CA -0.481 53.044 54.000 -0.791 0.000 0.910 361 D CB 1.580 42.211 40.800 -0.282 0.000 1.590 361 D HN 0.726 nan 8.370 nan 0.000 0.551 362 Q N 2.295 121.642 119.800 -0.756 0.000 2.414 362 Q HA 0.014 4.354 4.340 0.000 0.000 0.288 362 Q C 0.158 176.086 176.000 -0.119 0.000 1.086 362 Q CA -0.339 55.297 55.803 -0.279 0.000 0.943 362 Q CB 0.465 29.188 28.738 -0.026 0.000 1.282 362 Q HN 0.500 nan 8.270 nan 0.000 0.438 363 Q N 0.737 120.533 119.800 -0.005 0.000 2.395 363 Q HA 0.166 4.506 4.340 0.000 0.000 0.271 363 Q C 0.573 176.591 176.000 0.030 0.000 1.026 363 Q CA 0.796 56.620 55.803 0.034 0.000 0.900 363 Q CB 0.341 29.120 28.738 0.069 0.000 1.266 363 Q HN 1.123 nan 8.270 nan 0.000 0.430 364 G N 1.770 110.593 108.800 0.039 0.000 2.147 364 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 364 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 364 G C -0.267 174.636 174.900 0.005 0.000 1.005 364 G CA 0.251 45.365 45.100 0.023 0.000 0.713 364 G HN 0.857 nan 8.290 nan 0.000 0.515 365 D N 0.516 120.918 120.400 0.003 0.000 2.372 365 D HA 0.572 5.212 4.640 0.000 0.000 0.243 365 D C 0.695 176.990 176.300 -0.008 0.000 1.121 365 D CA 0.661 54.658 54.000 -0.005 0.000 0.898 365 D CB 0.913 41.705 40.800 -0.013 0.000 1.202 365 D HN 0.781 nan 8.370 nan 0.000 0.428 366 A N 2.805 125.618 122.820 -0.013 0.000 2.302 366 A HA 0.555 4.876 4.320 0.000 0.000 0.295 366 A C -0.486 177.090 177.584 -0.014 0.000 1.235 366 A CA -0.385 51.638 52.037 -0.023 0.000 0.876 366 A CB 0.432 19.419 19.000 -0.022 0.000 1.133 366 A HN 0.363 nan 8.150 nan 0.000 0.533 367 V N 1.515 121.414 119.914 -0.025 0.000 3.202 367 V HA 0.792 4.912 4.120 0.000 0.000 0.306 367 V C -0.017 176.053 176.094 -0.041 0.000 1.283 367 V CA -0.271 62.028 62.300 -0.002 0.000 1.065 367 V CB 2.677 34.526 31.823 0.043 0.000 1.079 367 V HN 0.986 nan 8.190 nan 0.000 0.448 368 S N 0.488 116.181 115.700 -0.011 0.000 2.685 368 S HA 0.812 5.282 4.470 0.000 0.000 0.282 368 S C -1.700 172.884 174.600 -0.026 0.000 1.159 368 S CA -0.505 57.666 58.200 -0.047 0.000 0.833 368 S CB 1.657 64.852 63.200 -0.007 0.000 1.151 368 S HN 0.488 nan 8.310 nan 0.000 0.485 369 I N 2.060 122.599 120.570 -0.052 0.000 2.499 369 I HA 0.384 4.554 4.170 0.000 0.000 0.288 369 I C -1.235 174.941 176.117 0.098 0.000 1.048 369 I CA -0.479 60.828 61.300 0.011 0.000 1.062 369 I CB 1.711 39.618 38.000 -0.155 0.000 1.238 369 I HN 0.569 nan 8.210 nan 0.000 0.426 370 F N 7.314 127.288 119.950 0.040 0.000 2.421 370 F HA 0.365 4.893 4.527 0.000 0.000 0.358 370 F C 0.225 176.056 175.800 0.051 0.000 1.115 370 F CA -0.482 57.543 58.000 0.041 0.000 1.160 370 F CB 0.762 39.794 39.000 0.053 0.000 1.123 370 F HN 0.105 nan 8.300 nan 0.000 0.508 371 V N 8.071 127.928 119.914 -0.095 0.000 2.458 371 V HA 0.017 4.138 4.120 0.000 0.000 0.287 371 V C 1.048 177.259 176.094 0.195 0.000 1.009 371 V CA 0.840 63.159 62.300 0.032 0.000 1.091 371 V CB 0.297 32.086 31.823 -0.057 0.000 0.960 371 V HN 1.000 nan 8.190 nan 0.000 0.476 372 A N 6.260 129.239 122.820 0.265 0.000 2.132 372 A HA 0.176 4.497 4.320 0.000 0.000 0.213 372 A C 0.954 178.653 177.584 0.192 0.000 1.154 372 A CA 0.443 52.658 52.037 0.297 0.000 0.753 372 A CB 0.089 19.226 19.000 0.229 0.000 0.826 372 A HN 0.867 nan 8.150 nan 0.000 0.469 373 R N -0.461 120.119 120.500 0.135 0.000 2.668 373 R HA 0.404 4.744 4.340 0.000 0.000 0.272 373 R C -2.112 174.233 176.300 0.076 0.000 1.019 373 R CA -0.934 55.222 56.100 0.095 0.000 0.894 373 R CB 0.650 30.997 30.300 0.079 0.000 1.228 373 R HN -0.089 nan 8.270 nan 0.000 0.460 374 D N 2.703 123.141 120.400 0.063 0.000 2.488 374 D HA 0.105 4.745 4.640 0.000 0.000 0.238 374 D C -0.229 176.104 176.300 0.056 0.000 1.138 374 D CA 0.478 54.514 54.000 0.061 0.000 0.873 374 D CB 0.807 41.639 40.800 0.053 0.000 1.183 374 D HN 0.328 nan 8.370 nan 0.000 0.458 375 L N 2.479 123.754 121.223 0.088 0.000 2.298 375 L HA 0.252 4.592 4.340 0.000 0.000 0.284 375 L C 0.176 177.115 176.870 0.115 0.000 1.013 375 L CA -0.833 54.048 54.840 0.067 0.000 0.824 375 L CB 1.448 43.605 42.059 0.163 0.000 1.221 375 L HN 0.151 nan 8.230 nan 0.000 0.418 376 D N 2.625 122.999 120.400 -0.044 0.000 2.373 376 D HA 0.238 4.878 4.640 0.000 0.000 0.227 376 D C 0.072 176.315 176.300 -0.096 0.000 1.091 376 D CA -0.223 53.789 54.000 0.019 0.000 0.840 376 D CB 1.026 41.818 40.800 -0.013 0.000 1.060 376 D HN 0.288 nan 8.370 nan 0.000 0.502 377 F N 1.560 121.531 119.950 0.035 0.000 2.727 377 F HA 0.051 4.578 4.527 0.000 0.000 0.302 377 F C 2.458 178.273 175.800 0.025 0.000 1.097 377 F CA -0.312 57.711 58.000 0.037 0.000 1.330 377 F CB 0.305 39.395 39.000 0.150 0.000 1.084 377 F HN 0.298 nan 8.300 nan 0.000 0.578 378 S N 0.444 116.239 115.700 0.159 0.000 2.422 378 S HA -0.291 4.180 4.470 0.000 0.000 0.241 378 S C 2.284 176.912 174.600 0.047 0.000 1.076 378 S CA 1.781 60.036 58.200 0.092 0.000 1.066 378 S CB -0.726 62.505 63.200 0.052 0.000 0.890 378 S HN 0.574 nan 8.310 nan 0.000 0.465 379 G N -1.208 107.591 108.800 -0.002 0.000 3.042 379 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 379 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 379 G C 0.915 175.775 174.900 -0.066 0.000 1.166 379 G CA 0.296 45.377 45.100 -0.032 0.000 0.767 379 G HN 0.447 nan 8.290 nan 0.000 0.546 380 V N -1.156 118.701 119.914 -0.095 0.000 3.250 380 V HA 0.359 4.479 4.120 0.000 0.000 0.240 380 V C -0.122 175.808 176.094 -0.273 0.000 1.275 380 V CA 0.305 62.453 62.300 -0.254 0.000 1.206 380 V CB 0.089 31.655 31.823 -0.428 0.000 0.976 380 V HN 0.149 nan 8.190 nan 0.000 0.467 381 Y N -0.417 119.940 120.300 0.094 0.000 2.524 381 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 381 Y C 0.226 176.152 175.900 0.044 0.000 1.012 381 Y CA -0.862 57.274 58.100 0.060 0.000 1.068 381 Y CB 1.945 40.436 38.460 0.052 0.000 1.249 381 Y HN -0.078 nan 8.280 nan 0.000 0.468 382 T N 1.295 115.985 114.554 0.226 0.000 2.778 382 T HA 0.709 5.059 4.350 0.000 0.000 0.293 382 T C -2.032 172.714 174.700 0.077 0.000 1.144 382 T CA -0.505 61.669 62.100 0.122 0.000 1.010 382 T CB 0.880 69.798 68.868 0.084 0.000 1.325 382 T HN 0.281 nan 8.240 nan 0.000 0.515 383 L N 1.799 123.051 121.223 0.047 0.000 2.334 383 L HA 0.939 5.279 4.340 0.000 0.000 0.276 383 L C -0.093 176.788 176.870 0.018 0.000 1.014 383 L CA -0.546 54.307 54.840 0.022 0.000 0.815 383 L CB 1.269 43.337 42.059 0.015 0.000 1.268 383 L HN 0.909 nan 8.230 nan 0.000 0.428 384 A N 1.183 124.009 122.820 0.009 0.000 2.549 384 A HA 0.696 5.016 4.320 0.000 0.000 0.297 384 A C -1.649 175.936 177.584 0.002 0.000 1.061 384 A CA -0.822 51.219 52.037 0.008 0.000 0.690 384 A CB 1.069 20.075 19.000 0.011 0.000 1.287 384 A HN 0.714 nan 8.150 nan 0.000 0.402 385 D N 1.469 121.870 120.400 0.002 0.000 2.308 385 D HA 0.489 5.129 4.640 0.000 0.000 0.251 385 D C 0.000 176.300 176.300 -0.000 0.000 1.127 385 D CA -0.228 53.771 54.000 -0.001 0.000 0.876 385 D CB 0.616 41.416 40.800 -0.001 0.000 1.176 385 D HN 0.604 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.698 118.700 -0.003 0.000 1.763 386 N HA 0.000 4.740 4.740 0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667