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_D 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 -1.377 113.177 114.554 0.000 0.000 2.928 172 T HA 0.578 4.928 4.350 0.000 0.000 0.284 172 T C 0.325 175.025 174.700 0.000 0.000 1.008 172 T CA -0.135 61.965 62.100 0.000 0.000 1.057 172 T CB 1.537 70.405 68.868 0.000 0.000 1.018 172 T HN 0.396 nan 8.240 nan 0.000 0.493 173 S N 1.485 117.185 115.700 0.000 0.000 2.563 173 S HA -0.002 4.468 4.470 0.000 0.000 0.294 173 S C 1.259 175.859 174.600 0.000 0.000 1.279 173 S CA 0.025 58.225 58.200 0.000 0.000 1.069 173 S CB -0.220 62.981 63.200 0.000 0.000 0.828 173 S HN 0.841 nan 8.310 nan 0.000 0.497 174 E N 3.728 123.928 120.200 0.000 0.000 2.058 174 E HA -0.112 4.239 4.350 0.000 0.000 0.194 174 E C 2.174 178.775 176.600 0.000 0.000 0.997 174 E CA 1.244 57.644 56.400 0.000 0.000 0.801 174 E CB -0.611 29.089 29.700 -0.000 0.000 0.746 174 E HN 0.931 nan 8.360 nan 0.000 0.450 175 G N 0.451 109.251 108.800 0.000 0.000 2.446 175 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 175 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 175 G C 1.652 176.552 174.900 0.000 0.000 1.168 175 G CA 1.038 46.139 45.100 0.000 0.000 0.771 175 G HN 0.268 nan 8.290 nan 0.000 0.551 176 S N 0.084 115.784 115.700 0.000 0.000 2.382 176 S HA -0.081 4.389 4.470 0.000 0.000 0.228 176 S C 2.667 177.268 174.600 0.000 0.000 1.027 176 S CA 1.810 60.010 58.200 0.000 0.000 0.991 176 S CB -0.304 62.896 63.200 0.000 0.000 0.823 176 S HN 0.314 nan 8.310 nan 0.000 0.469 177 S N 1.184 116.884 115.700 0.000 0.000 2.387 177 S HA 0.118 4.588 4.470 0.000 0.000 0.226 177 S C 2.205 176.805 174.600 0.000 0.000 1.026 177 S CA 0.886 59.086 58.200 0.000 0.000 0.972 177 S CB -0.542 62.658 63.200 0.000 0.000 0.814 177 S HN 0.677 nan 8.310 nan 0.000 0.477 178 A N 1.318 124.138 122.820 0.000 0.000 1.933 178 A HA -0.037 4.283 4.320 0.000 0.000 0.218 178 A C 2.087 179.671 177.584 0.000 0.000 1.175 178 A CA 1.268 53.306 52.037 0.000 0.000 0.628 178 A CB -0.565 18.435 19.000 0.000 0.000 0.814 178 A HN 0.432 nan 8.150 nan 0.000 0.444 179 L N -0.623 120.600 121.223 0.000 0.000 2.131 179 L HA 0.134 4.474 4.340 0.000 0.000 0.206 179 L C 2.523 179.394 176.870 0.001 0.000 1.087 179 L CA 1.932 56.773 54.840 0.001 0.000 0.767 179 L CB -0.741 41.318 42.059 0.001 0.000 0.917 179 L HN 0.288 nan 8.230 nan 0.000 0.441 180 A N -0.418 122.402 122.820 0.001 0.000 1.930 180 A HA -0.224 4.097 4.320 0.000 0.000 0.217 180 A C 2.442 180.027 177.584 0.001 0.000 1.175 180 A CA 1.776 53.814 52.037 0.001 0.000 0.627 180 A CB -0.576 18.424 19.000 0.001 0.000 0.815 180 A HN 0.491 nan 8.150 nan 0.000 0.443 181 K N 0.002 120.402 120.400 0.001 0.000 2.057 181 K HA -0.165 4.155 4.320 0.000 0.000 0.207 181 K C 1.594 178.194 176.600 0.001 0.000 1.049 181 K CA 1.796 58.083 56.287 0.001 0.000 0.931 181 K CB -0.304 32.196 32.500 0.000 0.000 0.714 181 K HN 0.639 nan 8.250 nan 0.000 0.440 182 N N 0.174 118.874 118.700 0.001 0.000 2.453 182 N HA -0.066 4.674 4.740 0.000 0.000 0.183 182 N C 1.033 176.544 175.510 0.001 0.000 1.041 182 N CA 0.347 53.398 53.050 0.001 0.000 0.900 182 N CB 0.107 38.595 38.487 0.001 0.000 0.961 182 N HN 0.156 nan 8.380 nan 0.000 0.443 183 L N 0.102 121.325 121.223 0.001 0.000 2.611 183 L HA 0.097 4.437 4.340 0.000 0.000 0.229 183 L C -0.077 176.794 176.870 0.001 0.000 1.137 183 L CA 0.353 55.194 54.840 0.001 0.000 0.901 183 L CB 0.144 42.204 42.059 0.001 0.000 1.098 183 L HN -0.022 nan 8.230 nan 0.000 0.456 184 T N 2.031 116.586 114.554 0.001 0.000 2.947 184 T HA 0.343 4.693 4.350 0.000 0.000 0.337 184 T C -2.088 172.613 174.700 0.001 0.000 1.139 184 T CA -1.037 61.064 62.100 0.001 0.000 0.992 184 T CB 1.078 69.947 68.868 0.001 0.000 1.043 184 T HN -0.007 nan 8.240 nan 0.000 0.498 185 P HA 0.486 nan 4.420 nan 0.000 0.276 185 P C -0.747 176.554 177.300 0.002 0.000 1.244 185 P CA -0.720 62.381 63.100 0.002 0.000 0.801 185 P CB 0.689 32.390 31.700 0.002 0.000 1.006 186 A N 3.166 125.987 122.820 0.002 0.000 2.395 186 A HA 0.165 4.485 4.320 0.000 0.000 0.286 186 A C 0.608 178.193 177.584 0.003 0.000 1.193 186 A CA -0.417 51.621 52.037 0.002 0.000 0.852 186 A CB -0.391 18.611 19.000 0.002 0.000 1.118 186 A HN 0.310 nan 8.150 nan 0.000 0.524 187 R N 2.655 123.157 120.500 0.003 0.000 2.401 187 R HA 0.174 4.514 4.340 0.000 0.000 0.299 187 R C -0.286 176.016 176.300 0.004 0.000 1.064 187 R CA 0.022 56.124 56.100 0.003 0.000 1.000 187 R CB 0.350 30.652 30.300 0.003 0.000 0.973 187 R HN 0.684 nan 8.270 nan 0.000 0.438 188 L N 3.534 124.760 121.223 0.004 0.000 2.397 188 L HA 0.213 4.553 4.340 0.000 0.000 0.271 188 L C 0.895 177.768 176.870 0.005 0.000 1.148 188 L CA -0.144 54.699 54.840 0.005 0.000 0.825 188 L CB 0.409 42.472 42.059 0.006 0.000 1.117 188 L HN 0.291 nan 8.230 nan 0.000 0.456 189 K N 2.075 122.479 120.400 0.006 0.000 2.350 189 K HA 0.363 4.683 4.320 0.000 0.000 0.279 189 K C 0.150 176.754 176.600 0.007 0.000 1.027 189 K CA -0.474 55.817 56.287 0.006 0.000 0.969 189 K CB 1.102 33.606 32.500 0.007 0.000 0.954 189 K HN 0.703 nan 8.250 nan 0.000 0.474 190 A N 2.057 124.881 122.820 0.007 0.000 2.475 190 A HA 0.088 4.408 4.320 0.000 0.000 0.239 190 A C 0.106 177.695 177.584 0.008 0.000 1.087 190 A CA 0.127 52.168 52.037 0.007 0.000 0.779 190 A CB 0.488 19.492 19.000 0.007 0.000 1.036 190 A HN 0.576 nan 8.150 nan 0.000 0.506 191 S N -0.284 115.421 115.700 0.009 0.000 2.538 191 S HA 0.567 5.037 4.470 0.000 0.000 0.288 191 S C -0.522 174.084 174.600 0.010 0.000 1.108 191 S CA -0.738 57.468 58.200 0.010 0.000 0.971 191 S CB 0.812 64.019 63.200 0.012 0.000 1.041 191 S HN 0.669 nan 8.310 nan 0.000 0.483 192 R N 2.358 122.864 120.500 0.011 0.000 2.265 192 R HA 0.601 4.941 4.340 0.000 0.000 0.319 192 R C 0.211 176.518 176.300 0.012 0.000 1.006 192 R CA -0.402 55.704 56.100 0.010 0.000 0.880 192 R CB 1.350 31.656 30.300 0.009 0.000 1.077 192 R HN 0.754 nan 8.270 nan 0.000 0.454 193 A N 2.177 125.003 122.820 0.011 0.000 2.483 193 A HA 0.489 4.809 4.320 0.000 0.000 0.238 193 A C 0.406 177.997 177.584 0.012 0.000 1.070 193 A CA 0.357 52.401 52.037 0.012 0.000 0.770 193 A CB 0.553 19.559 19.000 0.011 0.000 1.008 193 A HN 0.838 nan 8.150 nan 0.000 0.497 194 G N -1.310 107.498 108.800 0.013 0.000 3.135 194 G HA2 0.691 4.651 3.960 0.000 0.000 0.278 194 G HA3 0.691 4.651 3.960 0.000 0.000 0.278 194 G C -0.520 174.388 174.900 0.014 0.000 1.302 194 G CA 0.203 45.311 45.100 0.013 0.000 0.880 194 G HN 1.961 nan 8.290 nan 0.000 0.574 198 N N 1.222 119.945 118.700 0.039 0.000 2.813 198 N HA 0.267 5.007 4.740 0.000 0.000 0.282 198 N C -2.385 173.156 175.510 0.052 0.000 1.748 198 N CA -0.951 52.127 53.050 0.047 0.000 0.860 198 N CB 1.725 40.248 38.487 0.059 0.000 1.204 198 N HN 0.297 nan 8.380 nan 0.000 0.490 199 P HA -0.053 nan 4.420 nan 0.000 0.219 199 P C 0.983 178.308 177.300 0.041 0.000 1.146 199 P CA 1.051 64.174 63.100 0.038 0.000 0.808 199 P CB 0.475 32.191 31.700 0.026 0.000 0.779 200 S N -0.815 114.909 115.700 0.040 0.000 2.527 200 S HA 0.151 4.621 4.470 0.000 0.000 0.222 200 S C 1.423 176.050 174.600 0.044 0.000 0.985 200 S CA 0.400 58.621 58.200 0.034 0.000 0.921 200 S CB -0.323 62.894 63.200 0.027 0.000 0.772 200 S HN 0.168 nan 8.310 nan 0.000 0.529 201 L N 1.006 122.276 121.223 0.078 0.000 3.122 201 L HA 0.301 4.641 4.340 0.000 0.000 0.274 201 L C -0.401 176.592 176.870 0.205 0.000 1.222 201 L CA 0.039 54.959 54.840 0.133 0.000 1.028 201 L CB 0.861 43.010 42.059 0.150 0.000 1.386 201 L HN 0.030 nan 8.230 nan 0.000 0.578 202 T N -0.009 114.636 114.554 0.152 0.000 2.886 202 T HA 0.436 4.786 4.350 0.000 0.000 0.292 202 T C -0.301 174.485 174.700 0.144 0.000 1.012 202 T CA -0.331 61.882 62.100 0.188 0.000 0.982 202 T CB 3.018 71.954 68.868 0.114 0.000 1.018 202 T HN -0.303 nan 8.240 nan 0.000 0.451 203 V N 6.551 126.584 119.914 0.199 0.000 2.333 203 V HA 0.375 4.495 4.120 0.000 0.000 0.274 203 V C -1.955 174.189 176.094 0.083 0.000 1.028 203 V CA -1.674 60.692 62.300 0.110 0.000 0.851 203 V CB 0.882 32.782 31.823 0.128 0.000 1.000 203 V HN 0.671 nan 8.190 nan 0.000 0.456 204 P HA 0.315 nan 4.420 nan 0.000 0.283 204 P C -0.595 176.698 177.300 -0.012 0.000 1.271 204 P CA -0.949 62.166 63.100 0.025 0.000 0.841 204 P CB 1.062 32.773 31.700 0.017 0.000 1.122 205 K N 0.384 120.789 120.400 0.009 0.000 2.578 205 K HA 0.084 4.404 4.320 0.000 0.000 0.279 205 K C 1.272 177.797 176.600 -0.125 0.000 0.983 205 K CA 1.658 57.946 56.287 0.003 0.000 1.078 205 K CB -0.791 31.762 32.500 0.089 0.000 0.852 205 K HN 0.915 nan 8.250 nan 0.000 0.490 206 G N 2.054 110.593 108.800 -0.435 0.000 2.234 206 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 206 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 206 G C 0.205 174.706 174.900 -0.665 0.000 0.997 206 G CA 0.070 44.690 45.100 -0.801 0.000 0.623 206 G HN 0.539 nan 8.290 nan 0.000 0.514 210 P HA 0.202 nan 4.420 nan 0.000 0.271 210 P C -0.722 176.481 177.300 -0.161 0.000 1.216 210 P CA -0.042 62.989 63.100 -0.115 0.000 0.771 210 P CB 1.690 33.339 31.700 -0.086 0.000 0.864 211 c N 2.510 121.006 118.600 -0.174 0.000 2.994 211 c HA 0.801 5.371 4.570 0.000 0.000 0.305 211 c C 0.146 174.139 174.090 -0.162 0.000 1.251 211 c CA -0.219 55.971 56.329 -0.231 0.000 1.478 211 c CB 1.901 44.188 42.510 -0.370 0.000 1.922 211 c HN 0.728 nan 8.230 nan 0.000 0.472 212 G N 1.971 110.672 108.800 -0.164 0.000 2.487 212 G HA2 0.568 4.528 3.960 0.000 0.000 0.314 212 G HA3 0.568 4.528 3.960 0.000 0.000 0.314 212 G C -0.172 174.697 174.900 -0.051 0.000 1.267 212 G CA -0.053 44.989 45.100 -0.097 0.000 0.937 212 G HN 1.004 nan 8.290 nan 0.000 0.481 213 T N 0.482 115.052 114.554 0.026 0.000 2.916 213 T HA 0.407 4.757 4.350 0.000 0.000 0.303 213 T C 1.496 176.285 174.700 0.148 0.000 1.025 213 T CA 0.278 62.453 62.100 0.125 0.000 1.142 213 T CB 1.790 70.748 68.868 0.150 0.000 0.947 213 T HN 0.518 nan 8.240 nan 0.000 0.544 214 G N 2.455 111.419 108.800 0.272 0.000 2.518 214 G HA2 0.147 4.107 3.960 0.000 0.000 0.213 214 G HA3 0.147 4.107 3.960 0.000 0.000 0.213 214 G C 0.759 175.782 174.900 0.204 0.000 1.226 214 G CA 0.324 45.622 45.100 0.331 0.000 0.822 214 G HN 1.090 nan 8.290 nan 0.000 0.546 215 T N 0.116 114.782 114.554 0.186 0.000 2.916 215 T HA 0.311 4.661 4.350 0.000 0.000 0.303 215 T C 0.246 174.998 174.700 0.085 0.000 1.025 215 T CA -0.425 61.743 62.100 0.112 0.000 1.142 215 T CB 1.782 70.704 68.868 0.090 0.000 0.947 215 T HN 0.401 nan 8.240 nan 0.000 0.544 216 E N 1.614 121.853 120.200 0.064 0.000 2.461 216 E HA 0.157 4.507 4.350 0.000 0.000 0.263 216 E C -0.599 176.009 176.600 0.013 0.000 1.143 216 E CA -0.386 56.031 56.400 0.030 0.000 0.994 216 E CB 0.359 30.115 29.700 0.094 0.000 0.973 216 E HN 0.703 nan 8.360 nan 0.000 0.457 217 L N 2.407 123.602 121.223 -0.047 0.000 2.401 217 L HA 0.538 4.878 4.340 0.000 0.000 0.266 217 L C -1.682 175.204 176.870 0.027 0.000 0.991 217 L CA -0.711 54.114 54.840 -0.024 0.000 0.818 217 L CB 2.087 44.112 42.059 -0.057 0.000 1.321 217 L HN 0.515 nan 8.230 nan 0.000 0.413 218 D N 2.306 122.746 120.400 0.066 0.000 2.763 218 D HA 0.158 4.798 4.640 0.000 0.000 0.235 218 D C 0.286 176.629 176.300 0.072 0.000 1.334 218 D CA -0.064 54.008 54.000 0.119 0.000 0.950 218 D CB 2.147 43.036 40.800 0.148 0.000 1.433 218 D HN 0.694 nan 8.370 nan 0.000 0.580 219 T N 0.189 114.787 114.554 0.072 0.000 3.317 219 T HA 0.033 4.383 4.350 0.000 0.000 0.250 219 T C 1.331 176.058 174.700 0.045 0.000 1.106 219 T CA 0.295 62.423 62.100 0.046 0.000 0.986 219 T CB -0.184 68.711 68.868 0.045 0.000 1.010 219 T HN 0.229 nan 8.240 nan 0.000 0.560 220 T N 1.565 116.151 114.554 0.054 0.000 2.821 220 T HA 0.089 4.439 4.350 0.000 0.000 0.267 220 T C 0.667 175.373 174.700 0.009 0.000 1.046 220 T CA 0.629 62.747 62.100 0.030 0.000 1.139 220 T CB -0.029 68.857 68.868 0.030 0.000 0.871 220 T HN 0.348 nan 8.240 nan 0.000 0.454 221 V N 2.693 122.615 119.914 0.013 0.000 2.588 221 V HA 0.381 4.501 4.120 0.000 0.000 0.304 221 V C -2.482 173.613 176.094 0.002 0.000 1.042 221 V CA -2.252 60.050 62.300 0.003 0.000 0.877 221 V CB 1.815 33.640 31.823 0.003 0.000 0.996 221 V HN 0.097 nan 8.190 nan 0.000 0.425 222 P HA 0.535 nan 4.420 nan 0.000 0.271 222 P C 0.174 177.467 177.300 -0.012 0.000 1.216 222 P CA 0.327 63.423 63.100 -0.007 0.000 0.776 222 P CB 1.099 32.796 31.700 -0.006 0.000 0.881 223 G N 1.363 110.150 108.800 -0.021 0.000 2.694 223 G HA2 0.409 4.369 3.960 0.000 0.000 0.246 223 G HA3 0.409 4.369 3.960 0.000 0.000 0.246 223 G C -1.587 173.284 174.900 -0.049 0.000 1.205 223 G CA -0.445 44.639 45.100 -0.026 0.000 0.891 223 G HN 0.422 nan 8.290 nan 0.000 0.515 224 Q N -1.089 118.683 119.800 -0.046 0.000 2.297 224 Q HA 0.717 5.057 4.340 0.000 0.000 0.269 224 Q C -0.450 175.511 176.000 -0.066 0.000 1.051 224 Q CA -0.703 55.061 55.803 -0.064 0.000 0.869 224 Q CB 2.697 31.415 28.738 -0.033 0.000 1.346 224 Q HN 0.701 nan 8.270 nan 0.000 0.457 225 V N -1.503 118.354 119.914 -0.095 0.000 3.078 225 V HA 0.922 5.042 4.120 0.000 0.000 0.311 225 V C -0.791 175.388 176.094 0.142 0.000 1.138 225 V CA -1.020 61.258 62.300 -0.037 0.000 1.007 225 V CB 1.818 33.504 31.823 -0.228 0.000 1.045 225 V HN 0.845 nan 8.190 nan 0.000 0.432 226 S N 0.567 116.457 115.700 0.317 0.000 2.568 226 S HA 0.938 5.408 4.470 0.000 0.000 0.293 226 S C -0.403 174.554 174.600 0.595 0.000 1.089 226 S CA -0.256 58.255 58.200 0.518 0.000 0.945 226 S CB 1.630 65.031 63.200 0.335 0.000 1.077 226 S HN 2.300 nan 8.310 nan 0.000 0.485 227 c N 0.664 119.522 118.600 0.431 0.000 3.241 227 c HA 0.889 5.459 4.570 0.000 0.000 0.312 227 c C -0.813 173.215 174.090 -0.103 0.000 1.350 227 c CA -0.914 55.470 56.329 0.092 0.000 1.415 227 c CB 0.927 43.293 42.510 -0.239 0.000 1.770 227 c HN 1.263 nan 8.230 nan 0.000 0.466 228 R N 1.376 121.642 120.500 -0.391 0.000 2.437 228 R HA 0.675 5.015 4.340 0.000 0.000 0.310 228 R C -0.946 175.102 176.300 -0.421 0.000 0.955 228 R CA -0.392 55.310 56.100 -0.663 0.000 0.851 228 R CB 1.488 31.128 30.300 -1.100 0.000 1.161 228 R HN 0.815 nan 8.270 nan 0.000 0.446 229 V N 4.060 123.763 119.914 -0.351 0.000 2.557 229 V HA -0.073 4.047 4.120 0.000 0.000 0.301 229 V C 1.194 177.148 176.094 -0.234 0.000 1.026 229 V CA 0.671 62.815 62.300 -0.261 0.000 1.137 229 V CB 1.300 33.000 31.823 -0.205 0.000 0.917 229 V HN 0.973 nan 8.190 nan 0.000 0.484 230 S N 2.417 118.002 115.700 -0.192 0.000 2.414 230 S HA 0.001 4.471 4.470 0.000 0.000 0.227 230 S C 0.620 175.149 174.600 -0.119 0.000 1.022 230 S CA 0.826 58.935 58.200 -0.152 0.000 0.958 230 S CB 0.049 63.173 63.200 -0.127 0.000 0.797 230 S HN 0.830 nan 8.310 nan 0.000 0.493 231 Q N 0.677 120.411 119.800 -0.111 0.000 2.482 231 Q HA 0.283 4.623 4.340 0.000 0.000 0.286 231 Q C -2.068 173.881 176.000 -0.085 0.000 1.007 231 Q CA -0.744 55.011 55.803 -0.080 0.000 0.801 231 Q CB 1.166 29.872 28.738 -0.054 0.000 1.455 231 Q HN 0.007 nan 8.270 nan 0.000 0.398 232 D N 0.726 121.085 120.400 -0.068 0.000 2.423 232 D HA 0.230 4.870 4.640 0.000 0.000 0.238 232 D C -0.518 175.734 176.300 -0.081 0.000 1.142 232 D CA 0.332 54.255 54.000 -0.129 0.000 0.884 232 D CB 0.905 41.596 40.800 -0.181 0.000 1.199 232 D HN 0.256 nan 8.370 nan 0.000 0.438 233 V N 2.856 122.658 119.914 -0.185 0.000 2.444 233 V HA 0.220 4.340 4.120 0.000 0.000 0.294 233 V C -0.467 175.495 176.094 -0.220 0.000 1.022 233 V CA -0.775 61.464 62.300 -0.101 0.000 0.850 233 V CB 0.718 32.480 31.823 -0.101 0.000 0.992 233 V HN 0.390 nan 8.190 nan 0.000 0.426 234 Y N 1.782 122.001 120.300 -0.135 0.000 2.392 234 Y HA 0.447 4.997 4.550 0.000 0.000 0.323 234 Y C 1.423 177.251 175.900 -0.121 0.000 1.291 234 Y CA -0.233 57.784 58.100 -0.138 0.000 1.345 234 Y CB 1.195 39.589 38.460 -0.110 0.000 1.320 234 Y HN 0.747 nan 8.280 nan 0.000 0.518 235 S N 0.260 115.989 115.700 0.047 0.000 2.617 235 S HA 0.177 4.647 4.470 0.000 0.000 0.255 235 S C 1.344 175.964 174.600 0.034 0.000 1.318 235 S CA -0.334 57.876 58.200 0.015 0.000 0.978 235 S CB 0.533 63.742 63.200 0.014 0.000 0.961 235 S HN 0.860 nan 8.310 nan 0.000 0.582 236 A N 0.897 123.734 122.820 0.029 0.000 1.986 236 A HA -0.167 4.153 4.320 0.000 0.000 0.220 236 A C 1.557 179.148 177.584 0.011 0.000 1.171 236 A CA 1.946 53.995 52.037 0.019 0.000 0.640 236 A CB -1.158 17.857 19.000 0.025 0.000 0.811 236 A HN 0.957 nan 8.150 nan 0.000 0.451 237 D N -3.447 116.961 120.400 0.014 0.000 2.369 237 D HA 0.333 4.973 4.640 0.000 0.000 0.211 237 D C 1.126 177.419 176.300 -0.012 0.000 1.077 237 D CA 0.817 54.818 54.000 0.001 0.000 0.842 237 D CB -0.446 40.355 40.800 0.003 0.000 0.947 237 D HN 0.791 nan 8.370 nan 0.000 0.509 238 G N 0.477 109.279 108.800 0.004 0.000 2.157 238 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 238 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 238 G C 0.827 175.706 174.900 -0.036 0.000 0.979 238 G CA 0.521 45.598 45.100 -0.037 0.000 0.650 238 G HN 0.412 nan 8.290 nan 0.000 0.529 239 L N -0.652 120.596 121.223 0.043 0.000 2.408 239 L HA 0.328 4.668 4.340 0.000 0.000 0.215 239 L C 0.711 177.664 176.870 0.138 0.000 1.081 239 L CA 0.429 55.297 54.840 0.047 0.000 0.840 239 L CB 0.362 42.429 42.059 0.014 0.000 1.002 239 L HN 0.123 nan 8.230 nan 0.000 0.468 240 V N 0.498 120.501 119.914 0.148 0.000 2.487 240 V HA 0.309 4.429 4.120 0.000 0.000 0.298 240 V C 0.098 176.103 176.094 -0.149 0.000 1.028 240 V CA -0.782 61.529 62.300 0.019 0.000 0.860 240 V CB 1.954 33.740 31.823 -0.062 0.000 0.991 240 V HN 0.158 nan 8.190 nan 0.000 0.427 241 R N 3.256 123.475 120.500 -0.467 0.000 2.421 241 R HA 0.360 4.700 4.340 0.000 0.000 0.305 241 R C 0.035 175.928 176.300 -0.678 0.000 1.039 241 R CA 0.201 55.728 56.100 -0.955 0.000 1.003 241 R CB 0.392 30.189 30.300 -0.838 0.000 0.959 241 R HN 0.784 nan 8.270 nan 0.000 0.427 242 L N 4.493 125.318 121.223 -0.664 0.000 2.641 242 L HA 0.267 4.607 4.340 0.000 0.000 0.207 242 L C 0.334 176.784 176.870 -0.699 0.000 1.049 242 L CA -0.007 54.364 54.840 -0.781 0.000 0.866 242 L CB 0.404 41.907 42.059 -0.926 0.000 1.264 242 L HN 0.563 nan 8.230 nan 0.000 0.483 243 I N 1.359 121.641 120.570 -0.480 0.000 2.307 243 I HA 0.132 4.302 4.170 0.000 0.000 0.287 243 I C -0.911 175.067 176.117 -0.231 0.000 1.054 243 I CA -0.492 60.655 61.300 -0.256 0.000 1.218 243 I CB 0.889 38.806 38.000 -0.137 0.000 1.398 243 I HN 0.002 nan 8.210 nan 0.000 0.475 244 D N 6.706 126.997 120.400 -0.181 0.000 2.351 244 D HA 0.050 4.690 4.640 0.000 0.000 0.251 244 D C 0.304 176.516 176.300 -0.147 0.000 1.137 244 D CA -0.178 53.718 54.000 -0.174 0.000 0.879 244 D CB 0.868 41.593 40.800 -0.125 0.000 1.181 244 D HN 0.324 nan 8.370 nan 0.000 0.448 245 K N 0.987 121.296 120.400 -0.152 0.000 2.543 245 K HA 0.074 4.394 4.320 0.000 0.000 0.279 245 K C 1.099 177.608 176.600 -0.151 0.000 1.001 245 K CA 1.033 57.233 56.287 -0.145 0.000 1.088 245 K CB 0.051 32.479 32.500 -0.120 0.000 0.863 245 K HN 0.636 nan 8.250 nan 0.000 0.488 246 G N 2.027 110.706 108.800 -0.202 0.000 2.213 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 246 G C -0.024 174.704 174.900 -0.286 0.000 0.991 246 G CA 0.182 45.134 45.100 -0.246 0.000 0.629 246 G HN 0.653 nan 8.290 nan 0.000 0.517 247 S N -0.060 115.521 115.700 -0.199 0.000 2.568 247 S HA 0.417 4.887 4.470 0.000 0.000 0.282 247 S C -0.042 174.447 174.600 -0.184 0.000 1.338 247 S CA 0.060 58.193 58.200 -0.111 0.000 1.045 247 S CB 0.534 63.708 63.200 -0.043 0.000 0.873 247 S HN 0.336 nan 8.310 nan 0.000 0.516 248 W N 1.352 122.646 121.300 -0.010 0.000 2.438 248 W HA 0.542 5.202 4.660 -0.000 0.000 0.324 248 W C -0.805 175.713 176.519 -0.001 0.000 1.119 248 W CA -0.621 56.720 57.345 -0.007 0.000 1.221 248 W CB 1.006 30.476 29.460 0.017 0.000 1.253 248 W HN 0.277 nan 8.180 nan 0.000 0.555 249 V N 3.542 123.634 119.914 0.297 0.000 2.540 249 V HA 0.293 4.413 4.120 0.000 0.000 0.302 249 V C -0.251 176.083 176.094 0.400 0.000 1.035 249 V CA -1.018 61.408 62.300 0.212 0.000 0.873 249 V CB 1.486 33.263 31.823 -0.076 0.000 0.992 249 V HN 0.546 nan 8.190 nan 0.000 0.428 250 D N 2.878 123.497 120.400 0.365 0.000 2.256 250 D HA 0.721 5.361 4.640 0.000 0.000 0.246 250 D C -0.133 176.372 176.300 0.341 0.000 1.042 250 D CA -0.302 53.896 54.000 0.330 0.000 0.841 250 D CB 2.902 43.800 40.800 0.164 0.000 1.223 250 D HN 0.722 nan 8.370 nan 0.000 0.470 251 G N 0.852 109.750 108.800 0.163 0.000 2.827 251 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 251 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 251 G C -1.646 173.107 174.900 -0.246 0.000 1.362 251 G CA -0.876 44.145 45.100 -0.133 0.000 0.809 251 G HN 0.689 nan 8.290 nan 0.000 0.522 252 Q N -1.187 118.421 119.800 -0.320 0.000 2.421 252 Q HA 0.717 5.057 4.340 0.000 0.000 0.280 252 Q C -1.591 174.261 176.000 -0.246 0.000 1.085 252 Q CA -0.988 54.688 55.803 -0.212 0.000 0.807 252 Q CB 2.735 31.413 28.738 -0.100 0.000 1.405 252 Q HN 0.464 nan 8.270 nan 0.000 0.419 253 I N 2.001 122.477 120.570 -0.157 0.000 2.448 253 I HA 0.251 4.421 4.170 0.000 0.000 0.281 253 I C 0.233 176.331 176.117 -0.032 0.000 1.027 253 I CA -0.656 60.580 61.300 -0.106 0.000 1.111 253 I CB 1.957 39.891 38.000 -0.111 0.000 1.236 253 I HN 0.968 nan 8.210 nan 0.000 0.452 254 T N 0.221 114.785 114.554 0.016 0.000 3.044 254 T HA 0.370 4.720 4.350 0.000 0.000 0.260 254 T C 0.584 175.296 174.700 0.020 0.000 1.019 254 T CA -0.185 61.925 62.100 0.016 0.000 0.921 254 T CB 0.667 69.548 68.868 0.021 0.000 1.053 254 T HN 0.607 nan 8.240 nan 0.000 0.533 255 G N -0.576 108.245 108.800 0.034 0.000 2.798 255 G HA2 0.692 4.652 3.960 0.000 0.000 0.286 255 G HA3 0.692 4.652 3.960 0.000 0.000 0.286 255 G C -0.280 174.636 174.900 0.026 0.000 1.389 255 G CA -0.417 44.696 45.100 0.021 0.000 0.894 255 G HN 0.399 nan 8.290 nan 0.000 0.488 256 G N -1.317 107.495 108.800 0.019 0.000 2.828 256 G HA2 0.653 4.613 3.960 0.000 0.000 0.244 256 G HA3 0.653 4.613 3.960 0.000 0.000 0.244 256 G C -0.138 174.780 174.900 0.030 0.000 1.365 256 G CA -0.508 44.607 45.100 0.026 0.000 1.041 256 G HN 1.139 nan 8.290 nan 0.000 0.560 257 I N -2.928 117.662 120.570 0.033 0.000 2.822 257 I HA 0.818 4.988 4.170 0.000 0.000 0.312 257 I C -0.510 175.621 176.117 0.023 0.000 1.011 257 I CA -1.095 60.224 61.300 0.032 0.000 1.105 257 I CB 2.165 40.189 38.000 0.040 0.000 1.291 257 I HN 0.196 nan 8.210 nan 0.000 0.474 258 K N 1.375 121.786 120.400 0.019 0.000 2.238 258 K HA 0.352 4.672 4.320 0.000 0.000 0.239 258 K C -1.044 175.566 176.600 0.017 0.000 0.987 258 K CA -0.725 55.569 56.287 0.012 0.000 0.857 258 K CB 0.933 33.438 32.500 0.009 0.000 1.154 258 K HN 0.542 nan 8.250 nan 0.000 0.439 259 D N 0.403 120.811 120.400 0.014 0.000 2.488 259 D HA 0.128 4.768 4.640 0.000 0.000 0.238 259 D C 1.006 177.324 176.300 0.031 0.000 1.138 259 D CA 1.650 55.665 54.000 0.026 0.000 0.873 259 D CB 0.958 41.779 40.800 0.036 0.000 1.183 259 D HN 0.741 nan 8.370 nan 0.000 0.458 260 G N 2.130 110.950 108.800 0.033 0.000 2.176 260 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 260 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 260 G C 0.123 175.039 174.900 0.028 0.000 0.986 260 G CA -0.164 44.954 45.100 0.031 0.000 0.643 260 G HN 0.526 nan 8.290 nan 0.000 0.522 261 Q N -0.811 119.006 119.800 0.029 0.000 2.365 261 Q HA 0.726 5.066 4.340 0.000 0.000 0.269 261 Q C 0.173 176.193 176.000 0.033 0.000 1.061 261 Q CA -0.210 55.611 55.803 0.030 0.000 0.816 261 Q CB 2.199 30.956 28.738 0.031 0.000 1.325 261 Q HN 0.721 nan 8.270 nan 0.000 0.446 262 A N 2.390 125.230 122.820 0.034 0.000 2.594 262 A HA 0.323 4.643 4.320 0.000 0.000 0.292 262 A C -0.236 177.370 177.584 0.035 0.000 1.026 262 A CA -0.263 51.795 52.037 0.035 0.000 0.983 262 A CB 0.205 19.225 19.000 0.033 0.000 1.233 262 A HN 0.739 nan 8.150 nan 0.000 0.519 263 R N -2.258 118.265 120.500 0.038 0.000 2.692 263 R HA 0.786 5.126 4.340 0.000 0.000 0.269 263 R C -1.906 174.422 176.300 0.047 0.000 1.030 263 R CA -0.670 55.453 56.100 0.038 0.000 0.882 263 R CB 1.628 31.951 30.300 0.038 0.000 1.250 263 R HN 0.207 nan 8.270 nan 0.000 0.465 264 V N 2.222 122.161 119.914 0.043 0.000 2.789 264 V HA 0.529 4.649 4.120 0.000 0.000 0.311 264 V C -1.036 175.101 176.094 0.071 0.000 1.073 264 V CA -1.010 61.326 62.300 0.061 0.000 0.921 264 V CB 1.819 33.664 31.823 0.036 0.000 1.009 264 V HN 0.700 nan 8.190 nan 0.000 0.426 265 F N 6.280 126.212 119.950 -0.030 0.000 2.572 265 F HA 0.500 5.028 4.527 0.000 0.000 0.370 265 F C -0.204 175.546 175.800 -0.084 0.000 1.103 265 F CA 0.532 58.507 58.000 -0.041 0.000 1.286 265 F CB 0.759 39.736 39.000 -0.039 0.000 1.105 265 F HN 0.296 nan 8.300 nan 0.000 0.583 266 V N 7.758 127.114 119.914 -0.930 0.000 2.623 266 V HA 0.274 4.394 4.120 0.000 0.000 0.304 266 V C -1.048 174.418 176.094 -1.047 0.000 1.054 266 V CA -0.946 60.871 62.300 -0.804 0.000 0.882 266 V CB 1.496 32.939 31.823 -0.634 0.000 1.002 266 V HN 0.673 nan 8.190 nan 0.000 0.424 267 L N 5.300 126.082 121.223 -0.734 0.000 2.255 267 L HA 0.575 4.915 4.340 0.000 0.000 0.289 267 L C -0.980 175.667 176.870 -0.371 0.000 1.046 267 L CA -0.295 54.292 54.840 -0.422 0.000 0.816 267 L CB 0.530 42.540 42.059 -0.082 0.000 1.197 267 L HN 0.656 nan 8.230 nan 0.000 0.427 268 W N 5.166 126.420 121.300 -0.076 0.000 2.331 268 W HA 0.330 4.990 4.660 0.000 0.000 0.306 268 W C 1.131 177.656 176.519 0.010 0.000 1.162 268 W CA -0.270 57.063 57.345 -0.020 0.000 1.232 268 W CB 1.303 30.757 29.460 -0.011 0.000 1.235 268 W HN 0.676 nan 8.180 nan 0.000 0.479 269 E N 2.203 122.557 120.200 0.257 0.000 2.083 269 E HA 0.084 4.434 4.350 0.000 0.000 0.193 269 E C 0.405 177.096 176.600 0.152 0.000 0.950 269 E CA 0.295 56.791 56.400 0.160 0.000 0.849 269 E CB 0.336 30.098 29.700 0.103 0.000 0.827 269 E HN 0.350 nan 8.360 nan 0.000 0.465 270 R N 0.602 121.198 120.500 0.161 0.000 2.686 270 R HA 0.431 4.771 4.340 0.000 0.000 0.286 270 R C -1.219 175.163 176.300 0.138 0.000 0.969 270 R CA -0.512 55.660 56.100 0.121 0.000 0.898 270 R CB 1.217 31.571 30.300 0.090 0.000 1.183 270 R HN 0.070 nan 8.270 nan 0.000 0.456 271 I N 3.683 124.320 120.570 0.111 0.000 2.353 271 I HA 0.391 4.561 4.170 0.000 0.000 0.293 271 I C 0.059 176.248 176.117 0.119 0.000 0.992 271 I CA -0.611 60.757 61.300 0.113 0.000 1.268 271 I CB 1.568 39.633 38.000 0.107 0.000 1.387 271 I HN 0.460 nan 8.210 nan 0.000 0.478 272 R N 5.492 126.077 120.500 0.142 0.000 2.476 272 R HA 0.268 4.608 4.340 0.000 0.000 0.305 272 R C -0.851 175.536 176.300 0.145 0.000 0.965 272 R CA -0.661 55.521 56.100 0.138 0.000 0.867 272 R CB 1.184 31.570 30.300 0.144 0.000 1.176 272 R HN 0.614 nan 8.270 nan 0.000 0.447 273 N N 3.193 121.966 118.700 0.122 0.000 2.408 273 N HA -0.026 4.714 4.740 0.000 0.000 0.257 273 N C -0.174 175.400 175.510 0.107 0.000 1.064 273 N CA -0.114 52.999 53.050 0.105 0.000 0.952 273 N CB 1.459 40.015 38.487 0.115 0.000 1.093 273 N HN 0.694 nan 8.380 nan 0.000 0.490 274 D N 2.619 123.089 120.400 0.117 0.000 2.348 274 D HA -0.085 4.556 4.640 0.000 0.000 0.211 274 D C 0.936 177.286 176.300 0.083 0.000 0.998 274 D CA 0.922 54.995 54.000 0.122 0.000 0.873 274 D CB 0.080 40.994 40.800 0.190 0.000 0.925 274 D HN 0.564 nan 8.370 nan 0.000 0.524 275 Q N -0.602 119.237 119.800 0.064 0.000 2.187 275 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 275 Q C 0.874 176.906 176.000 0.054 0.000 0.957 275 Q CA 1.231 57.064 55.803 0.049 0.000 0.857 275 Q CB 0.266 29.024 28.738 0.033 0.000 0.929 275 Q HN 0.228 nan 8.270 nan 0.000 0.453 276 D N -2.154 118.286 120.400 0.068 0.000 2.469 276 D HA 0.106 4.746 4.640 0.000 0.000 0.240 276 D C 0.916 177.252 176.300 0.060 0.000 1.087 276 D CA 0.980 55.026 54.000 0.078 0.000 0.876 276 D CB 0.889 41.762 40.800 0.122 0.000 1.160 276 D HN 0.252 nan 8.370 nan 0.000 0.497 277 G N 0.390 109.226 108.800 0.060 0.000 2.179 277 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 277 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 277 G C 0.556 175.478 174.900 0.037 0.000 0.977 277 G CA 0.689 45.816 45.100 0.044 0.000 0.641 277 G HN 0.344 nan 8.290 nan 0.000 0.533 278 T N 1.708 116.294 114.554 0.054 0.000 2.928 278 T HA 0.485 4.835 4.350 0.000 0.000 0.305 278 T C 0.637 175.377 174.700 0.065 0.000 1.035 278 T CA 1.033 63.157 62.100 0.041 0.000 1.145 278 T CB 0.794 69.726 68.868 0.107 0.000 0.963 278 T HN 1.013 nan 8.240 nan 0.000 0.545 279 I N 0.017 120.597 120.570 0.017 0.000 2.619 279 I HA 0.847 5.017 4.170 0.000 0.000 0.292 279 I C -0.973 175.118 176.117 -0.043 0.000 1.100 279 I CA -1.335 59.975 61.300 0.017 0.000 1.043 279 I CB 2.116 40.121 38.000 0.008 0.000 1.239 279 I HN 0.375 nan 8.210 nan 0.000 0.420 280 V N 4.398 124.298 119.914 -0.023 0.000 2.733 280 V HA 0.454 4.574 4.120 0.000 0.000 0.306 280 V C -1.068 175.017 176.094 -0.015 0.000 1.084 280 V CA -0.425 61.822 62.300 -0.088 0.000 0.905 280 V CB 2.236 33.918 31.823 -0.235 0.000 1.010 280 V HN 0.805 nan 8.190 nan 0.000 0.424 281 N N 6.112 124.801 118.700 -0.020 0.000 2.400 281 N HA 0.225 4.965 4.740 0.000 0.000 0.267 281 N C 1.093 176.622 175.510 0.031 0.000 1.208 281 N CA 0.195 53.256 53.050 0.019 0.000 0.951 281 N CB 0.989 39.484 38.487 0.014 0.000 1.227 281 N HN 0.839 nan 8.380 nan 0.000 0.488 282 I N -1.757 118.854 120.570 0.069 0.000 2.852 282 I HA 0.058 4.228 4.170 0.000 0.000 0.264 282 I C -0.497 175.684 176.117 0.107 0.000 1.179 282 I CA 0.099 61.451 61.300 0.087 0.000 1.480 282 I CB -0.072 37.992 38.000 0.106 0.000 1.111 282 I HN 0.032 nan 8.210 nan 0.000 0.441 283 D N 2.941 123.410 120.400 0.115 0.000 2.810 283 D HA -0.151 4.489 4.640 0.000 0.000 0.224 283 D C -0.331 176.055 176.300 0.143 0.000 1.222 283 D CA 0.878 54.949 54.000 0.118 0.000 0.698 283 D CB -0.779 40.075 40.800 0.091 0.000 0.961 283 D HN 0.475 nan 8.370 nan 0.000 0.403 284 S N -0.632 115.174 115.700 0.177 0.000 2.570 284 S HA 0.810 5.280 4.470 0.000 0.000 0.286 284 S C -0.081 174.634 174.600 0.192 0.000 1.099 284 S CA -0.483 57.838 58.200 0.201 0.000 0.913 284 S CB 2.238 65.567 63.200 0.215 0.000 1.085 284 S HN 0.417 nan 8.310 nan 0.000 0.480 285 A N 1.247 124.163 122.820 0.159 0.000 2.331 285 A HA 0.708 5.028 4.320 0.000 0.000 0.283 285 A C 0.637 178.313 177.584 0.153 0.000 1.142 285 A CA -0.315 51.722 52.037 0.000 0.000 0.812 285 A CB -0.060 18.948 19.000 0.013 0.000 1.074 285 A HN 0.897 nan 8.150 nan 0.000 0.497 286 G N 0.804 109.678 108.800 0.122 0.000 2.503 286 G HA2 0.508 4.468 3.960 0.000 0.000 0.257 286 G HA3 0.508 4.468 3.960 0.000 0.000 0.257 286 G C 0.204 175.201 174.900 0.162 0.000 1.214 286 G CA 0.570 45.894 45.100 0.373 0.000 0.839 286 G HN 1.333 nan 8.290 nan 0.000 0.559 287 T N -1.206 113.453 114.554 0.175 0.000 2.812 287 T HA 0.433 4.783 4.350 0.000 0.000 0.294 287 T C 0.133 174.891 174.700 0.097 0.000 1.159 287 T CA -1.046 61.124 62.100 0.117 0.000 1.008 287 T CB 1.303 70.251 68.868 0.134 0.000 1.289 287 T HN 0.372 nan 8.240 nan 0.000 0.514 288 N N 0.694 119.437 118.700 0.073 0.000 2.178 288 N HA 0.041 4.781 4.740 0.000 0.000 0.220 288 N C 1.512 177.050 175.510 0.047 0.000 1.292 288 N CA 0.351 53.433 53.050 0.054 0.000 0.871 288 N CB 0.015 38.533 38.487 0.051 0.000 1.085 288 N HN 0.665 nan 8.380 nan 0.000 0.438 289 S N 0.088 115.805 115.700 0.029 0.000 2.440 289 S HA -0.055 4.415 4.470 0.000 0.000 0.238 289 S C 1.498 176.113 174.600 0.025 0.000 1.010 289 S CA 0.811 59.022 58.200 0.018 0.000 0.972 289 S CB -0.045 63.159 63.200 0.008 0.000 0.774 289 S HN 0.414 nan 8.310 nan 0.000 0.501 290 L N -0.076 121.169 121.223 0.037 0.000 2.728 290 L HA 0.319 4.659 4.340 0.000 0.000 0.238 290 L C 1.525 178.435 176.870 0.067 0.000 1.143 290 L CA 0.265 55.129 54.840 0.042 0.000 0.937 290 L CB 0.239 42.318 42.059 0.034 0.000 1.225 290 L HN 0.448 nan 8.230 nan 0.000 0.507 291 G N 0.019 108.870 108.800 0.086 0.000 2.176 291 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 291 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 291 G C 0.394 175.365 174.900 0.120 0.000 0.986 291 G CA 0.319 45.505 45.100 0.144 0.000 0.643 291 G HN 0.440 nan 8.290 nan 0.000 0.522 292 S N 0.116 115.862 115.700 0.076 0.000 2.617 292 S HA 0.781 5.251 4.470 0.000 0.000 0.269 292 S C 0.653 175.282 174.600 0.048 0.000 1.292 292 S CA 0.507 58.737 58.200 0.050 0.000 1.010 292 S CB 1.886 65.110 63.200 0.040 0.000 0.944 292 S HN 1.908 nan 8.310 nan 0.000 0.536 293 A N 1.385 124.224 122.820 0.033 0.000 2.440 293 A HA 0.639 4.960 4.320 0.000 0.000 0.251 293 A C 1.090 178.710 177.584 0.061 0.000 1.089 293 A CA 0.192 52.256 52.037 0.044 0.000 0.779 293 A CB -1.193 17.834 19.000 0.046 0.000 1.022 293 A HN 2.483 nan 8.150 nan 0.000 0.492 294 G N 0.758 109.590 108.800 0.053 0.000 2.705 294 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 294 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 294 G C -0.469 174.453 174.900 0.037 0.000 1.285 294 G CA -0.379 44.743 45.100 0.036 0.000 0.800 294 G HN 1.053 nan 8.290 nan 0.000 0.611 295 I N 2.877 123.460 120.570 0.022 0.000 2.396 295 I HA 0.213 4.383 4.170 0.000 0.000 0.289 295 I C -1.686 174.446 176.117 0.025 0.000 1.056 295 I CA -1.738 59.585 61.300 0.037 0.000 1.365 295 I CB 1.367 39.390 38.000 0.038 0.000 1.407 295 I HN 0.203 nan 8.210 nan 0.000 0.509 296 P HA 0.198 nan 4.420 nan 0.000 0.272 296 P C -0.009 177.295 177.300 0.007 0.000 1.223 296 P CA -0.033 63.079 63.100 0.021 0.000 0.784 296 P CB 0.951 32.664 31.700 0.023 0.000 0.923 297 G N 0.808 109.616 108.800 0.014 0.000 2.782 297 G HA2 0.396 4.356 3.960 0.000 0.000 0.304 297 G HA3 0.396 4.356 3.960 0.000 0.000 0.304 297 G C -1.737 173.191 174.900 0.047 0.000 1.315 297 G CA -0.556 44.548 45.100 0.007 0.000 0.791 297 G HN 0.400 nan 8.290 nan 0.000 0.519 298 Q N -0.270 119.587 119.800 0.095 0.000 2.293 298 Q HA 0.565 4.905 4.340 0.000 0.000 0.261 298 Q C -0.766 175.299 176.000 0.108 0.000 0.960 298 Q CA -0.624 55.254 55.803 0.125 0.000 0.882 298 Q CB 2.766 31.635 28.738 0.217 0.000 1.275 298 Q HN 0.259 nan 8.270 nan 0.000 0.445 299 V N 2.342 122.292 119.914 0.060 0.000 2.509 299 V HA 0.154 4.274 4.120 0.000 0.000 0.284 299 V C -0.320 175.766 176.094 -0.013 0.000 1.047 299 V CA -0.393 61.927 62.300 0.033 0.000 0.952 299 V CB 1.567 33.404 31.823 0.024 0.000 0.988 299 V HN 0.695 nan 8.190 nan 0.000 0.469 300 D N 3.711 124.071 120.400 -0.067 0.000 2.441 300 D HA 0.478 5.118 4.640 0.000 0.000 0.231 300 D C 0.615 176.721 176.300 -0.323 0.000 1.073 300 D CA -0.316 53.546 54.000 -0.231 0.000 0.850 300 D CB 1.941 42.539 40.800 -0.336 0.000 1.062 300 D HN 0.525 nan 8.370 nan 0.000 0.524 301 A N 3.723 126.427 122.820 -0.194 0.000 2.168 301 A HA 0.062 4.382 4.320 0.000 0.000 0.215 301 A C 0.520 178.071 177.584 -0.055 0.000 1.152 301 A CA 0.761 52.748 52.037 -0.084 0.000 0.716 301 A CB -0.875 18.125 19.000 -0.000 0.000 0.794 301 A HN 0.899 nan 8.150 nan 0.000 0.465 305 E N 1.610 121.752 120.200 -0.096 0.000 2.160 305 E HA -0.163 4.187 4.350 0.000 0.000 0.195 305 E C 1.738 178.223 176.600 -0.191 0.000 0.991 305 E CA 1.863 58.117 56.400 -0.243 0.000 0.810 305 E CB -0.360 29.296 29.700 -0.074 0.000 0.742 305 E HN 0.186 nan 8.360 nan 0.000 0.466 306 R N -0.505 119.960 120.500 -0.059 0.000 2.276 306 R HA 0.039 4.379 4.340 0.000 0.000 0.203 306 R C 0.877 177.219 176.300 0.071 0.000 1.017 306 R CA 0.420 56.508 56.100 -0.020 0.000 1.010 306 R CB 0.208 30.449 30.300 -0.098 0.000 0.900 306 R HN 0.083 nan 8.270 nan 0.000 0.469 307 L N -0.630 120.577 121.223 -0.027 0.000 2.766 307 L HA 0.133 4.473 4.340 0.000 0.000 0.241 307 L C 2.032 178.768 176.870 -0.224 0.000 1.080 307 L CA 0.783 55.605 54.840 -0.029 0.000 0.909 307 L CB -0.149 41.961 42.059 0.084 0.000 1.277 307 L HN 0.025 nan 8.230 nan 0.000 0.510 308 R N -0.363 119.792 120.500 -0.575 0.000 2.127 308 R HA -0.091 4.249 4.340 0.000 0.000 0.238 308 R C 1.875 177.937 176.300 -0.397 0.000 1.134 308 R CA 1.635 57.208 56.100 -0.878 0.000 0.975 308 R CB -1.058 28.249 30.300 -1.654 0.000 0.865 308 R HN 0.232 nan 8.270 nan 0.000 0.447 309 G N 1.061 109.700 108.800 -0.268 0.000 2.484 309 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 309 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 309 G C 1.736 176.564 174.900 -0.120 0.000 1.219 309 G CA 1.176 46.188 45.100 -0.146 0.000 0.791 309 G HN 0.493 nan 8.290 nan 0.000 0.550 310 A N 0.530 123.289 122.820 -0.100 0.000 1.892 310 A HA 0.039 4.359 4.320 0.000 0.000 0.218 310 A C 1.657 179.172 177.584 -0.115 0.000 1.188 310 A CA 0.853 52.839 52.037 -0.085 0.000 0.631 310 A CB -0.478 18.488 19.000 -0.057 0.000 0.822 310 A HN 0.406 nan 8.150 nan 0.000 0.447 314 S N 2.416 117.946 115.700 -0.285 0.000 2.400 314 S HA -0.130 4.340 4.470 0.000 0.000 0.232 314 S C 1.917 176.391 174.600 -0.211 0.000 1.025 314 S CA 1.153 59.249 58.200 -0.173 0.000 0.993 314 S CB -0.579 62.556 63.200 -0.109 0.000 0.808 314 S HN 0.410 nan 8.310 nan 0.000 0.478 315 L N -0.172 120.837 121.223 -0.358 0.000 2.079 315 L HA -0.108 4.232 4.340 0.000 0.000 0.210 315 L C 2.456 179.232 176.870 -0.156 0.000 1.081 315 L CA 1.717 56.397 54.840 -0.267 0.000 0.752 315 L CB -0.809 41.087 42.059 -0.272 0.000 0.896 315 L HN 0.342 nan 8.230 nan 0.000 0.433 316 F N 0.269 120.230 119.950 0.019 0.000 2.022 316 F HA -0.215 4.312 4.527 0.000 0.000 0.293 316 F C 3.006 178.813 175.800 0.011 0.000 1.142 316 F CA 1.060 59.069 58.000 0.015 0.000 1.177 316 F CB -1.797 37.210 39.000 0.012 0.000 0.982 316 F HN 0.137 nan 8.300 nan 0.000 0.473 317 S N 0.352 116.142 115.700 0.150 0.000 2.414 317 S HA -0.331 4.139 4.470 0.000 0.000 0.241 317 S C 1.690 176.320 174.600 0.051 0.000 1.079 317 S CA 2.142 60.390 58.200 0.081 0.000 1.087 317 S CB -1.040 62.183 63.200 0.038 0.000 0.927 317 S HN 0.404 nan 8.310 nan 0.000 0.456 318 D N 1.798 122.215 120.400 0.027 0.000 2.077 318 D HA -0.033 4.607 4.640 0.000 0.000 0.196 318 D C 2.346 178.671 176.300 0.042 0.000 0.986 318 D CA 2.202 56.215 54.000 0.022 0.000 0.829 318 D CB -1.105 39.696 40.800 0.001 0.000 0.983 318 D HN 0.781 nan 8.370 nan 0.000 0.453 319 T N -1.010 113.584 114.554 0.066 0.000 3.219 319 T HA -0.024 4.326 4.350 0.000 0.000 0.264 319 T C 1.635 176.380 174.700 0.075 0.000 1.178 319 T CA 0.393 62.539 62.100 0.077 0.000 1.057 319 T CB -0.338 68.596 68.868 0.110 0.000 0.919 319 T HN 0.126 nan 8.240 nan 0.000 0.545 320 L N 1.034 122.301 121.223 0.074 0.000 2.590 320 L HA 0.194 4.534 4.340 0.000 0.000 0.227 320 L C 1.288 178.182 176.870 0.039 0.000 1.099 320 L CA 0.614 55.490 54.840 0.060 0.000 0.872 320 L CB -0.147 41.955 42.059 0.072 0.000 1.088 320 L HN 0.428 nan 8.230 nan 0.000 0.479 321 T N -2.268 112.306 114.554 0.033 0.000 3.483 321 T HA 0.687 5.037 4.350 0.000 0.000 0.258 321 T C -0.062 174.650 174.700 0.020 0.000 1.013 321 T CA -0.326 61.788 62.100 0.023 0.000 1.078 321 T CB 0.781 69.661 68.868 0.019 0.000 1.111 321 T HN 0.101 nan 8.240 nan 0.000 0.538 345 A N 0.444 123.254 122.820 -0.017 0.000 1.917 345 A HA -0.185 4.135 4.320 0.000 0.000 0.219 345 A C 2.052 179.624 177.584 -0.021 0.000 1.182 345 A CA 2.625 54.647 52.037 -0.025 0.000 0.633 345 A CB -0.678 18.306 19.000 -0.028 0.000 0.819 345 A HN 0.565 nan 8.150 nan 0.000 0.448 346 S N -0.832 114.860 115.700 -0.013 0.000 2.406 346 S HA -0.089 4.381 4.470 0.000 0.000 0.228 346 S C 1.908 176.508 174.600 -0.000 0.000 1.020 346 S CA 1.318 59.513 58.200 -0.008 0.000 0.965 346 S CB -0.184 63.013 63.200 -0.005 0.000 0.798 346 S HN 0.675 nan 8.310 nan 0.000 0.488 347 E N 2.166 122.366 120.200 0.000 0.000 2.072 347 E HA 0.013 4.363 4.350 0.000 0.000 0.191 347 E C 2.014 178.620 176.600 0.010 0.000 0.985 347 E CA 1.155 57.558 56.400 0.005 0.000 0.801 347 E CB -0.532 29.170 29.700 0.003 0.000 0.750 347 E HN 0.368 nan 8.360 nan 0.000 0.452 348 A N 0.637 123.459 122.820 0.003 0.000 1.859 348 A HA -0.225 4.095 4.320 0.000 0.000 0.217 348 A C 2.215 179.826 177.584 0.045 0.000 1.198 348 A CA 1.831 53.873 52.037 0.008 0.000 0.629 348 A CB -1.131 17.858 19.000 -0.017 0.000 0.830 348 A HN 0.373 nan 8.150 nan 0.000 0.446 349 L N -0.462 120.774 121.223 0.021 0.000 2.043 349 L HA -0.190 4.150 4.340 0.000 0.000 0.212 349 L C 2.549 179.488 176.870 0.116 0.000 1.075 349 L CA 2.295 57.165 54.840 0.049 0.000 0.752 349 L CB -0.631 41.425 42.059 -0.006 0.000 0.891 349 L HN 0.463 nan 8.230 nan 0.000 0.432 350 R N -1.520 119.019 120.500 0.064 0.000 2.080 350 R HA -0.201 4.139 4.340 0.000 0.000 0.236 350 R C 2.579 178.912 176.300 0.056 0.000 1.137 350 R CA 1.800 57.931 56.100 0.052 0.000 0.943 350 R CB -0.495 29.820 30.300 0.026 0.000 0.846 350 R HN 0.417 nan 8.270 nan 0.000 0.431 351 S N -0.684 115.048 115.700 0.053 0.000 2.382 351 S HA -0.165 4.305 4.470 0.000 0.000 0.228 351 S C 0.737 175.367 174.600 0.051 0.000 1.027 351 S CA 0.566 58.786 58.200 0.034 0.000 0.991 351 S CB -0.344 62.867 63.200 0.018 0.000 0.823 351 S HN 0.358 nan 8.310 nan 0.000 0.469 355 I N 2.785 123.283 120.570 -0.120 0.000 2.378 355 I HA 0.775 4.945 4.170 0.000 0.000 0.291 355 I C -2.989 173.056 176.117 -0.120 0.000 0.992 355 I CA -2.204 59.022 61.300 -0.122 0.000 1.154 355 I CB 2.066 39.984 38.000 -0.136 0.000 1.315 355 I HN -0.107 nan 8.210 nan 0.000 0.448 356 P HA 0.409 nan 4.420 nan 0.000 0.278 356 P C -2.754 174.573 177.300 0.046 0.000 1.258 356 P CA -1.651 61.429 63.100 -0.033 0.000 0.811 356 P CB 0.261 31.952 31.700 -0.015 0.000 1.063 357 P HA 0.113 nan 4.420 nan 0.000 0.274 357 P C -0.401 176.990 177.300 0.151 0.000 1.246 357 P CA 0.244 63.422 63.100 0.131 0.000 0.795 357 P CB 0.339 32.065 31.700 0.043 0.000 1.006 358 T N -1.523 113.142 114.554 0.186 0.000 2.916 358 T HA 0.640 4.990 4.350 0.000 0.000 0.292 358 T C -0.735 174.034 174.700 0.115 0.000 1.055 358 T CA -0.866 61.333 62.100 0.166 0.000 1.009 358 T CB 1.263 70.278 68.868 0.246 0.000 1.118 358 T HN 0.279 nan 8.240 nan 0.000 0.497 359 L N 2.083 123.371 121.223 0.109 0.000 2.346 359 L HA 0.782 5.122 4.340 0.000 0.000 0.274 359 L C -1.398 175.566 176.870 0.158 0.000 1.007 359 L CA -0.932 53.973 54.840 0.107 0.000 0.818 359 L CB 1.700 43.799 42.059 0.067 0.000 1.284 359 L HN 0.867 nan 8.230 nan 0.000 0.424 360 Y N 3.226 123.542 120.300 0.027 0.000 2.499 360 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 360 Y C -1.649 174.268 175.900 0.029 0.000 0.987 360 Y CA -0.771 57.346 58.100 0.029 0.000 1.044 360 Y CB 1.848 40.324 38.460 0.027 0.000 1.245 360 Y HN 0.699 nan 8.280 nan 0.000 0.461 361 D N 3.853 123.751 120.400 -0.836 0.000 2.970 361 D HA 0.169 4.809 4.640 0.000 0.000 0.230 361 D C -1.398 174.361 176.300 -0.902 0.000 1.276 361 D CA -0.487 53.054 54.000 -0.765 0.000 0.910 361 D CB 1.594 42.228 40.800 -0.278 0.000 1.590 361 D HN 0.707 nan 8.370 nan 0.000 0.551 362 Q N 2.409 121.758 119.800 -0.750 0.000 2.428 362 Q HA 0.062 4.402 4.340 0.000 0.000 0.276 362 Q C 0.176 176.099 176.000 -0.129 0.000 1.059 362 Q CA -0.460 55.161 55.803 -0.304 0.000 0.923 362 Q CB 0.553 29.262 28.738 -0.048 0.000 1.283 362 Q HN 0.505 nan 8.270 nan 0.000 0.447 363 Q N 0.848 120.639 119.800 -0.014 0.000 2.386 363 Q HA 0.140 4.480 4.340 0.000 0.000 0.282 363 Q C 0.577 176.595 176.000 0.029 0.000 1.050 363 Q CA 0.887 56.708 55.803 0.031 0.000 0.918 363 Q CB 0.270 29.049 28.738 0.068 0.000 1.266 363 Q HN 1.128 nan 8.270 nan 0.000 0.423 364 G N 1.519 110.344 108.800 0.042 0.000 2.136 364 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 364 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 364 G C -0.243 174.662 174.900 0.009 0.000 0.989 364 G CA 0.201 45.318 45.100 0.028 0.000 0.682 364 G HN 0.830 nan 8.290 nan 0.000 0.522 365 D N 0.672 121.076 120.400 0.006 0.000 2.372 365 D HA 0.575 5.215 4.640 0.000 0.000 0.243 365 D C 0.688 176.986 176.300 -0.004 0.000 1.121 365 D CA 0.727 54.725 54.000 -0.002 0.000 0.898 365 D CB 0.968 41.762 40.800 -0.010 0.000 1.202 365 D HN 0.778 nan 8.370 nan 0.000 0.428 366 A N 2.652 125.467 122.820 -0.009 0.000 2.269 366 A HA 0.571 4.891 4.320 0.000 0.000 0.302 366 A C -0.498 177.081 177.584 -0.009 0.000 1.266 366 A CA -0.397 51.628 52.037 -0.019 0.000 0.894 366 A CB 0.592 19.580 19.000 -0.020 0.000 1.147 366 A HN 0.359 nan 8.150 nan 0.000 0.537 367 V N 1.434 121.338 119.914 -0.017 0.000 3.202 367 V HA 0.777 4.897 4.120 0.000 0.000 0.306 367 V C -0.050 176.026 176.094 -0.031 0.000 1.283 367 V CA -0.286 62.019 62.300 0.007 0.000 1.065 367 V CB 2.677 34.532 31.823 0.054 0.000 1.079 367 V HN 0.993 nan 8.190 nan 0.000 0.448 368 S N 0.426 116.124 115.700 -0.003 0.000 2.685 368 S HA 0.817 5.287 4.470 0.000 0.000 0.282 368 S C -1.639 172.945 174.600 -0.027 0.000 1.159 368 S CA -0.503 57.672 58.200 -0.042 0.000 0.833 368 S CB 1.678 64.877 63.200 -0.002 0.000 1.151 368 S HN 0.485 nan 8.310 nan 0.000 0.485 369 I N 2.006 122.540 120.570 -0.060 0.000 2.499 369 I HA 0.405 4.575 4.170 0.000 0.000 0.288 369 I C -1.265 174.912 176.117 0.100 0.000 1.048 369 I CA -0.505 60.797 61.300 0.003 0.000 1.062 369 I CB 1.777 39.670 38.000 -0.178 0.000 1.238 369 I HN 0.573 nan 8.210 nan 0.000 0.426 370 F N 7.236 127.209 119.950 0.038 0.000 2.371 370 F HA 0.446 4.973 4.527 0.000 0.000 0.363 370 F C 0.063 175.893 175.800 0.051 0.000 1.122 370 F CA -0.686 57.338 58.000 0.040 0.000 1.129 370 F CB 0.854 39.885 39.000 0.052 0.000 1.173 370 F HN 0.098 nan 8.300 nan 0.000 0.489 371 V N 7.944 127.807 119.914 -0.085 0.000 2.458 371 V HA 0.016 4.136 4.120 0.000 0.000 0.287 371 V C 1.050 177.259 176.094 0.192 0.000 1.009 371 V CA 0.900 63.219 62.300 0.032 0.000 1.091 371 V CB 0.307 32.099 31.823 -0.053 0.000 0.960 371 V HN 1.004 nan 8.190 nan 0.000 0.476 372 A N 6.267 129.250 122.820 0.272 0.000 2.081 372 A HA 0.183 4.503 4.320 0.000 0.000 0.214 372 A C 0.958 178.659 177.584 0.194 0.000 1.158 372 A CA 0.446 52.664 52.037 0.303 0.000 0.724 372 A CB 0.102 19.243 19.000 0.235 0.000 0.826 372 A HN 0.865 nan 8.150 nan 0.000 0.463 373 R N -0.564 120.017 120.500 0.135 0.000 2.707 373 R HA 0.431 4.771 4.340 0.000 0.000 0.272 373 R C -2.080 174.265 176.300 0.074 0.000 1.011 373 R CA -0.944 55.213 56.100 0.095 0.000 0.893 373 R CB 0.652 31.000 30.300 0.080 0.000 1.233 373 R HN -0.091 nan 8.270 nan 0.000 0.464 374 D N 2.396 122.832 120.400 0.061 0.000 2.455 374 D HA 0.135 4.775 4.640 0.000 0.000 0.241 374 D C -0.250 176.080 176.300 0.051 0.000 1.138 374 D CA 0.396 54.431 54.000 0.057 0.000 0.877 374 D CB 0.865 41.695 40.800 0.050 0.000 1.187 374 D HN 0.319 nan 8.370 nan 0.000 0.451 375 L N 2.457 123.728 121.223 0.080 0.000 2.294 375 L HA 0.244 4.584 4.340 0.000 0.000 0.283 375 L C 0.154 177.071 176.870 0.079 0.000 1.015 375 L CA -0.855 54.015 54.840 0.051 0.000 0.831 375 L CB 1.434 43.584 42.059 0.151 0.000 1.217 375 L HN 0.152 nan 8.230 nan 0.000 0.420 376 D N 2.618 122.978 120.400 -0.066 0.000 2.373 376 D HA 0.225 4.865 4.640 0.000 0.000 0.227 376 D C 0.097 176.315 176.300 -0.137 0.000 1.091 376 D CA -0.216 53.780 54.000 -0.006 0.000 0.840 376 D CB 1.036 41.823 40.800 -0.022 0.000 1.060 376 D HN 0.279 nan 8.370 nan 0.000 0.502 377 F N 1.591 121.564 119.950 0.038 0.000 2.727 377 F HA 0.061 4.588 4.527 0.000 0.000 0.302 377 F C 2.454 178.273 175.800 0.032 0.000 1.097 377 F CA -0.265 57.763 58.000 0.047 0.000 1.330 377 F CB 0.308 39.408 39.000 0.166 0.000 1.084 377 F HN 0.298 nan 8.300 nan 0.000 0.578 378 S N 0.289 116.074 115.700 0.142 0.000 2.413 378 S HA -0.232 4.238 4.470 0.000 0.000 0.237 378 S C 2.308 176.934 174.600 0.043 0.000 1.044 378 S CA 1.611 59.865 58.200 0.089 0.000 1.024 378 S CB -0.633 62.598 63.200 0.051 0.000 0.829 378 S HN 0.554 nan 8.310 nan 0.000 0.475 379 G N -0.918 107.878 108.800 -0.006 0.000 3.042 379 G HA2 0.247 4.207 3.960 0.000 0.000 0.212 379 G HA3 0.247 4.207 3.960 0.000 0.000 0.212 379 G C 0.922 175.780 174.900 -0.069 0.000 1.166 379 G CA 0.187 45.267 45.100 -0.034 0.000 0.767 379 G HN 0.434 nan 8.290 nan 0.000 0.546 380 V N -1.147 118.708 119.914 -0.098 0.000 3.250 380 V HA 0.359 4.479 4.120 0.000 0.000 0.240 380 V C -0.141 175.783 176.094 -0.282 0.000 1.275 380 V CA 0.296 62.442 62.300 -0.257 0.000 1.206 380 V CB 0.102 31.673 31.823 -0.419 0.000 0.976 380 V HN 0.146 nan 8.190 nan 0.000 0.467 381 Y N -0.343 120.013 120.300 0.094 0.000 2.524 381 Y HA 0.737 5.287 4.550 0.000 0.000 0.344 381 Y C 0.231 176.157 175.900 0.044 0.000 1.012 381 Y CA -0.816 57.321 58.100 0.062 0.000 1.068 381 Y CB 1.961 40.455 38.460 0.057 0.000 1.249 381 Y HN -0.068 nan 8.280 nan 0.000 0.468 382 T N 1.500 116.192 114.554 0.230 0.000 2.778 382 T HA 0.711 5.061 4.350 0.000 0.000 0.293 382 T C -2.029 172.720 174.700 0.082 0.000 1.144 382 T CA -0.503 61.671 62.100 0.125 0.000 1.010 382 T CB 0.892 69.812 68.868 0.085 0.000 1.325 382 T HN 0.287 nan 8.240 nan 0.000 0.515 383 L N 1.785 123.038 121.223 0.049 0.000 2.334 383 L HA 0.945 5.285 4.340 0.000 0.000 0.273 383 L C -0.144 176.738 176.870 0.020 0.000 1.013 383 L CA -0.507 54.347 54.840 0.024 0.000 0.816 383 L CB 1.323 43.392 42.059 0.017 0.000 1.278 383 L HN 0.919 nan 8.230 nan 0.000 0.431 384 A N 1.174 124.000 122.820 0.011 0.000 2.574 384 A HA 0.679 4.999 4.320 0.000 0.000 0.297 384 A C -1.690 175.896 177.584 0.003 0.000 1.062 384 A CA -0.837 51.205 52.037 0.009 0.000 0.686 384 A CB 1.049 20.056 19.000 0.012 0.000 1.285 384 A HN 0.714 nan 8.150 nan 0.000 0.403 385 D N 1.483 121.884 120.400 0.002 0.000 2.308 385 D HA 0.484 5.124 4.640 0.000 0.000 0.251 385 D C 0.033 176.333 176.300 -0.000 0.000 1.127 385 D CA -0.205 53.794 54.000 -0.001 0.000 0.876 385 D CB 0.602 41.402 40.800 -0.001 0.000 1.176 385 D HN 0.617 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 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 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667