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_n DATA FIRST_RESID 168 DATA SEQUENCE QDNETSEGSS ALAKNLTPAR LKASRAGVXA NPSLTVPKGK XIPcGTGTEL DATA SEQUENCE DTTVPGQVSc RVSQDVYSAD GLVRLIDKGS WVDGQITGGI KDGQARVFVL DATA SEQUENCE WERIRNDQDG TIVNIDSAGT NSLGSAGIPG QVDAHXWERL RGAIXISLFS DATA SEQUENCE DTXXXXXXXX XXXXXXXXXX XXXXGXLASE ALRSYXSIPP TLYDQQGDAV DATA SEQUENCE SIFVARDLDF SGVYTLADN 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 168 Q HA 0.000 nan 4.340 nan 0.000 0.214 168 Q C 0.000 176.000 176.000 0.000 0.000 1.003 168 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 168 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 169 D N 0.786 121.186 120.400 -0.000 0.000 2.760 169 D HA -0.145 4.496 4.640 0.001 0.000 0.244 169 D C -0.673 175.627 176.300 0.000 0.000 1.096 169 D CA 0.767 54.767 54.000 0.000 0.000 0.716 169 D CB -1.070 39.730 40.800 0.000 0.000 1.075 169 D HN 0.286 nan 8.370 nan 0.000 0.434 170 N N 1.458 120.158 118.700 0.000 0.000 3.091 170 N HA 0.156 4.897 4.740 0.001 0.000 0.255 170 N C -0.934 174.576 175.510 0.000 0.000 1.204 170 N CA -0.255 52.795 53.050 0.000 0.000 0.990 170 N CB 0.492 38.979 38.487 0.000 0.000 1.260 170 N HN 0.255 nan 8.380 nan 0.000 0.502 171 E N 1.660 121.860 120.200 0.000 0.000 2.113 171 E HA 0.114 4.465 4.350 0.001 0.000 0.273 171 E C -0.257 176.343 176.600 0.000 0.000 0.924 171 E CA -0.466 55.934 56.400 0.000 0.000 0.764 171 E CB 1.418 31.118 29.700 -0.000 0.000 1.104 171 E HN 0.473 nan 8.360 nan 0.000 0.406 172 T N 0.610 115.164 114.554 0.000 0.000 2.944 172 T HA 0.256 4.607 4.350 0.001 0.000 0.284 172 T C 0.341 175.041 174.700 0.000 0.000 1.010 172 T CA -0.815 61.285 62.100 0.000 0.000 1.025 172 T CB 1.640 70.508 68.868 0.000 0.000 1.079 172 T HN 0.279 nan 8.240 nan 0.000 0.516 173 S N 0.858 116.559 115.700 0.000 0.000 2.544 173 S HA 0.026 4.497 4.470 0.001 0.000 0.290 173 S C 1.215 175.815 174.600 0.000 0.000 1.276 173 S CA -0.012 58.188 58.200 0.000 0.000 1.075 173 S CB -0.248 62.952 63.200 0.000 0.000 0.849 173 S HN 0.818 nan 8.310 nan 0.000 0.494 174 E N 3.779 123.979 120.200 0.000 0.000 2.038 174 E HA -0.128 4.223 4.350 0.001 0.000 0.195 174 E C 2.180 178.780 176.600 0.000 0.000 1.000 174 E CA 1.317 57.717 56.400 0.000 0.000 0.803 174 E CB -0.668 29.032 29.700 -0.000 0.000 0.750 174 E HN 0.939 nan 8.360 nan 0.000 0.448 175 G N 0.504 109.304 108.800 0.000 0.000 2.476 175 G HA2 -0.352 3.609 3.960 0.001 0.000 0.218 175 G HA3 -0.352 3.609 3.960 0.001 0.000 0.218 175 G C 1.661 176.561 174.900 0.000 0.000 1.164 175 G CA 1.106 46.206 45.100 0.000 0.000 0.768 175 G HN 0.275 nan 8.290 nan 0.000 0.560 176 S N 0.087 115.787 115.700 0.000 0.000 2.368 176 S HA -0.108 4.362 4.470 0.001 0.000 0.225 176 S C 2.698 177.298 174.600 0.000 0.000 1.030 176 S CA 1.870 60.070 58.200 0.000 0.000 0.999 176 S CB -0.396 62.804 63.200 0.000 0.000 0.844 176 S HN 0.319 nan 8.310 nan 0.000 0.459 177 S N 1.157 116.857 115.700 0.000 0.000 2.382 177 S HA 0.029 4.499 4.470 0.001 0.000 0.228 177 S C 2.178 176.778 174.600 0.000 0.000 1.027 177 S CA 1.002 59.202 58.200 0.000 0.000 0.991 177 S CB -0.587 62.613 63.200 0.000 0.000 0.823 177 S HN 0.686 nan 8.310 nan 0.000 0.469 178 A N 1.212 124.032 122.820 0.000 0.000 1.902 178 A HA -0.041 4.280 4.320 0.001 0.000 0.217 178 A C 2.090 179.674 177.584 0.000 0.000 1.181 178 A CA 1.308 53.345 52.037 0.000 0.000 0.623 178 A CB -0.608 18.392 19.000 0.000 0.000 0.818 178 A HN 0.434 nan 8.150 nan 0.000 0.443 179 L N -0.438 120.785 121.223 0.000 0.000 2.109 179 L HA 0.079 4.420 4.340 0.001 0.000 0.207 179 L C 2.577 179.448 176.870 0.001 0.000 1.086 179 L CA 1.969 56.809 54.840 0.001 0.000 0.760 179 L CB -0.831 41.228 42.059 0.001 0.000 0.910 179 L HN 0.315 nan 8.230 nan 0.000 0.437 180 A N -0.483 122.338 122.820 0.001 0.000 1.902 180 A HA -0.251 4.069 4.320 0.001 0.000 0.217 180 A C 2.460 180.044 177.584 0.001 0.000 1.181 180 A CA 1.909 53.946 52.037 0.001 0.000 0.623 180 A CB -0.591 18.409 19.000 0.001 0.000 0.818 180 A HN 0.489 nan 8.150 nan 0.000 0.443 181 K N -0.147 120.254 120.400 0.001 0.000 2.057 181 K HA -0.133 4.187 4.320 0.001 0.000 0.207 181 K C 1.509 178.110 176.600 0.001 0.000 1.049 181 K CA 1.688 57.976 56.287 0.001 0.000 0.931 181 K CB -0.268 32.232 32.500 0.000 0.000 0.714 181 K HN 0.638 nan 8.250 nan 0.000 0.440 182 N N 0.136 118.837 118.700 0.001 0.000 2.512 182 N HA -0.032 4.709 4.740 0.001 0.000 0.183 182 N C 0.888 176.398 175.510 0.001 0.000 1.073 182 N CA 0.206 53.257 53.050 0.001 0.000 0.911 182 N CB 0.161 38.649 38.487 0.001 0.000 0.964 182 N HN 0.140 nan 8.380 nan 0.000 0.447 183 L N 0.013 121.237 121.223 0.001 0.000 2.592 183 L HA 0.104 4.445 4.340 0.001 0.000 0.227 183 L C -0.040 176.831 176.870 0.001 0.000 1.127 183 L CA 0.363 55.203 54.840 0.001 0.000 0.884 183 L CB 0.140 42.199 42.059 0.001 0.000 1.065 183 L HN -0.026 nan 8.230 nan 0.000 0.457 184 T N 2.235 116.790 114.554 0.001 0.000 2.929 184 T HA 0.329 4.680 4.350 0.001 0.000 0.331 184 T C -2.027 172.674 174.700 0.001 0.000 1.120 184 T CA -1.022 61.079 62.100 0.001 0.000 0.973 184 T CB 0.895 69.764 68.868 0.001 0.000 1.036 184 T HN 0.012 nan 8.240 nan 0.000 0.502 185 P HA 0.475 nan 4.420 nan 0.000 0.276 185 P C -0.768 176.533 177.300 0.002 0.000 1.244 185 P CA -0.702 62.400 63.100 0.002 0.000 0.801 185 P CB 0.725 32.427 31.700 0.002 0.000 1.006 186 A N 3.094 125.915 122.820 0.002 0.000 2.410 186 A HA 0.180 4.501 4.320 0.001 0.000 0.292 186 A C 0.610 178.195 177.584 0.003 0.000 1.232 186 A CA -0.476 51.562 52.037 0.002 0.000 0.893 186 A CB -0.340 18.662 19.000 0.002 0.000 1.131 186 A HN 0.311 nan 8.150 nan 0.000 0.530 187 R N 2.674 123.176 120.500 0.003 0.000 2.421 187 R HA 0.136 4.477 4.340 0.001 0.000 0.305 187 R C -0.330 175.972 176.300 0.004 0.000 1.039 187 R CA 0.097 56.199 56.100 0.003 0.000 1.003 187 R CB 0.238 30.540 30.300 0.003 0.000 0.959 187 R HN 0.682 nan 8.270 nan 0.000 0.427 188 L N 3.822 125.048 121.223 0.004 0.000 2.380 188 L HA 0.187 4.528 4.340 0.001 0.000 0.273 188 L C 0.964 177.837 176.870 0.006 0.000 1.138 188 L CA -0.081 54.762 54.840 0.005 0.000 0.832 188 L CB 0.401 42.464 42.059 0.006 0.000 1.124 188 L HN 0.283 nan 8.230 nan 0.000 0.454 189 K N 2.325 122.729 120.400 0.006 0.000 2.401 189 K HA 0.306 4.626 4.320 0.001 0.000 0.278 189 K C 0.206 176.810 176.600 0.007 0.000 1.018 189 K CA -0.433 55.858 56.287 0.006 0.000 0.981 189 K CB 0.961 33.465 32.500 0.007 0.000 0.933 189 K HN 0.710 nan 8.250 nan 0.000 0.477 190 A N 2.130 124.954 122.820 0.007 0.000 2.429 190 A HA 0.102 4.422 4.320 0.001 0.000 0.242 190 A C 0.129 177.718 177.584 0.008 0.000 1.088 190 A CA 0.094 52.136 52.037 0.007 0.000 0.784 190 A CB 0.540 19.544 19.000 0.007 0.000 1.038 190 A HN 0.588 nan 8.150 nan 0.000 0.501 191 S N -0.231 115.474 115.700 0.009 0.000 2.536 191 S HA 0.596 5.067 4.470 0.001 0.000 0.287 191 S C -0.579 174.027 174.600 0.010 0.000 1.101 191 S CA -0.754 57.452 58.200 0.010 0.000 0.950 191 S CB 0.888 64.095 63.200 0.012 0.000 1.056 191 S HN 0.672 nan 8.310 nan 0.000 0.481 192 R N 2.304 122.811 120.500 0.011 0.000 2.338 192 R HA 0.615 4.956 4.340 0.001 0.000 0.317 192 R C 0.176 176.483 176.300 0.011 0.000 0.968 192 R CA -0.463 55.643 56.100 0.010 0.000 0.849 192 R CB 1.481 31.787 30.300 0.009 0.000 1.128 192 R HN 0.777 nan 8.270 nan 0.000 0.448 193 A N 2.126 124.953 122.820 0.011 0.000 2.448 193 A HA 0.511 4.831 4.320 0.001 0.000 0.239 193 A C 0.396 177.987 177.584 0.012 0.000 1.080 193 A CA 0.413 52.458 52.037 0.012 0.000 0.779 193 A CB 0.500 19.506 19.000 0.011 0.000 1.026 193 A HN 0.833 nan 8.150 nan 0.000 0.499 194 G N -1.621 107.187 108.800 0.013 0.000 3.021 194 G HA2 0.676 4.637 3.960 0.001 0.000 0.290 194 G HA3 0.676 4.637 3.960 0.001 0.000 0.290 194 G C -0.617 174.291 174.900 0.013 0.000 1.291 194 G CA 0.225 45.333 45.100 0.013 0.000 0.834 194 G HN 1.968 nan 8.290 nan 0.000 0.564 198 N N 1.308 120.030 118.700 0.038 0.000 2.813 198 N HA 0.264 5.005 4.740 0.001 0.000 0.282 198 N C -2.382 173.158 175.510 0.051 0.000 1.748 198 N CA -0.939 52.139 53.050 0.046 0.000 0.860 198 N CB 1.736 40.257 38.487 0.058 0.000 1.204 198 N HN 0.317 nan 8.380 nan 0.000 0.490 199 P HA -0.056 nan 4.420 nan 0.000 0.221 199 P C 0.954 178.278 177.300 0.039 0.000 1.145 199 P CA 1.037 64.159 63.100 0.037 0.000 0.795 199 P CB 0.484 32.199 31.700 0.026 0.000 0.775 200 S N -0.762 114.960 115.700 0.038 0.000 2.527 200 S HA 0.158 4.629 4.470 0.001 0.000 0.222 200 S C 1.413 176.036 174.600 0.039 0.000 0.985 200 S CA 0.350 58.569 58.200 0.032 0.000 0.921 200 S CB -0.294 62.921 63.200 0.025 0.000 0.772 200 S HN 0.173 nan 8.310 nan 0.000 0.529 201 L N 1.223 122.490 121.223 0.072 0.000 3.168 201 L HA 0.308 4.649 4.340 0.001 0.000 0.277 201 L C -0.471 176.521 176.870 0.203 0.000 1.245 201 L CA 0.043 54.958 54.840 0.126 0.000 1.035 201 L CB 0.791 42.937 42.059 0.146 0.000 1.399 201 L HN 0.037 nan 8.230 nan 0.000 0.580 202 T N -0.038 114.606 114.554 0.150 0.000 2.881 202 T HA 0.413 4.764 4.350 0.001 0.000 0.290 202 T C -0.313 174.470 174.700 0.138 0.000 1.000 202 T CA -0.322 61.889 62.100 0.186 0.000 0.978 202 T CB 2.985 71.921 68.868 0.112 0.000 0.997 202 T HN -0.297 nan 8.240 nan 0.000 0.443 203 V N 6.695 126.727 119.914 0.196 0.000 2.364 203 V HA 0.399 4.519 4.120 0.001 0.000 0.272 203 V C -1.948 174.192 176.094 0.077 0.000 1.036 203 V CA -1.681 60.681 62.300 0.104 0.000 0.880 203 V CB 0.997 32.892 31.823 0.121 0.000 0.991 203 V HN 0.668 nan 8.190 nan 0.000 0.460 204 P HA 0.327 nan 4.420 nan 0.000 0.283 204 P C -0.649 176.637 177.300 -0.023 0.000 1.271 204 P CA -0.990 62.120 63.100 0.016 0.000 0.841 204 P CB 1.083 32.790 31.700 0.011 0.000 1.122 205 K N 0.246 120.641 120.400 -0.009 0.000 2.569 205 K HA 0.116 4.437 4.320 0.001 0.000 0.280 205 K C 1.249 177.756 176.600 -0.154 0.000 0.984 205 K CA 1.659 57.927 56.287 -0.031 0.000 1.064 205 K CB -0.762 31.773 32.500 0.058 0.000 0.866 205 K HN 0.914 nan 8.250 nan 0.000 0.492 206 G N 2.056 110.566 108.800 -0.485 0.000 2.217 206 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 206 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 206 G C 0.190 174.714 174.900 -0.627 0.000 0.990 206 G CA 0.066 44.685 45.100 -0.801 0.000 0.627 206 G HN 0.540 nan 8.290 nan 0.000 0.522 210 P HA 0.237 nan 4.420 nan 0.000 0.275 210 P C -0.737 176.469 177.300 -0.157 0.000 1.227 210 P CA -0.088 62.947 63.100 -0.108 0.000 0.781 210 P CB 1.709 33.362 31.700 -0.079 0.000 0.906 211 c N 2.369 120.868 118.600 -0.169 0.000 2.994 211 c HA 0.795 5.366 4.570 0.001 0.000 0.305 211 c C 0.078 174.070 174.090 -0.162 0.000 1.251 211 c CA -0.221 55.971 56.329 -0.228 0.000 1.478 211 c CB 1.881 44.174 42.510 -0.362 0.000 1.922 211 c HN 0.729 nan 8.230 nan 0.000 0.472 212 G N 2.024 110.724 108.800 -0.166 0.000 2.557 212 G HA2 0.567 4.528 3.960 0.001 0.000 0.310 212 G HA3 0.567 4.528 3.960 0.001 0.000 0.310 212 G C -0.165 174.700 174.900 -0.058 0.000 1.328 212 G CA -0.059 44.982 45.100 -0.098 0.000 0.945 212 G HN 1.016 nan 8.290 nan 0.000 0.494 213 T N 0.488 115.054 114.554 0.019 0.000 2.928 213 T HA 0.374 4.725 4.350 0.001 0.000 0.305 213 T C 1.506 176.288 174.700 0.136 0.000 1.035 213 T CA 0.311 62.479 62.100 0.114 0.000 1.145 213 T CB 1.769 70.718 68.868 0.135 0.000 0.963 213 T HN 0.533 nan 8.240 nan 0.000 0.545 214 G N 2.472 111.425 108.800 0.254 0.000 2.508 214 G HA2 0.148 4.108 3.960 0.001 0.000 0.212 214 G HA3 0.148 4.108 3.960 0.001 0.000 0.212 214 G C 0.759 175.778 174.900 0.198 0.000 1.206 214 G CA 0.287 45.573 45.100 0.311 0.000 0.822 214 G HN 1.085 nan 8.290 nan 0.000 0.550 215 T N 0.140 114.803 114.554 0.183 0.000 2.916 215 T HA 0.316 4.667 4.350 0.001 0.000 0.303 215 T C 0.236 174.988 174.700 0.086 0.000 1.025 215 T CA -0.425 61.742 62.100 0.113 0.000 1.142 215 T CB 1.832 70.758 68.868 0.096 0.000 0.947 215 T HN 0.398 nan 8.240 nan 0.000 0.544 216 E N 1.629 121.868 120.200 0.066 0.000 2.461 216 E HA 0.193 4.544 4.350 0.001 0.000 0.263 216 E C -0.622 175.988 176.600 0.017 0.000 1.143 216 E CA -0.441 55.979 56.400 0.034 0.000 0.994 216 E CB 0.378 30.135 29.700 0.095 0.000 0.973 216 E HN 0.703 nan 8.360 nan 0.000 0.457 217 L N 2.359 123.556 121.223 -0.042 0.000 2.408 217 L HA 0.520 4.861 4.340 0.001 0.000 0.268 217 L C -1.725 175.161 176.870 0.027 0.000 0.986 217 L CA -0.681 54.146 54.840 -0.022 0.000 0.820 217 L CB 2.034 44.059 42.059 -0.056 0.000 1.303 217 L HN 0.525 nan 8.230 nan 0.000 0.411 218 D N 2.426 122.865 120.400 0.066 0.000 2.613 218 D HA 0.130 4.770 4.640 0.001 0.000 0.230 218 D C 0.371 176.715 176.300 0.072 0.000 1.365 218 D CA -0.040 54.031 54.000 0.118 0.000 0.976 218 D CB 2.106 42.995 40.800 0.150 0.000 1.415 218 D HN 0.699 nan 8.370 nan 0.000 0.589 219 T N 0.275 114.872 114.554 0.071 0.000 3.284 219 T HA 0.001 4.351 4.350 0.001 0.000 0.252 219 T C 1.385 176.114 174.700 0.049 0.000 1.144 219 T CA 0.533 62.662 62.100 0.048 0.000 1.021 219 T CB -0.206 68.689 68.868 0.045 0.000 0.984 219 T HN 0.242 nan 8.240 nan 0.000 0.545 220 T N 1.663 116.252 114.554 0.059 0.000 2.708 220 T HA 0.050 4.401 4.350 0.001 0.000 0.266 220 T C 0.704 175.413 174.700 0.015 0.000 1.037 220 T CA 0.771 62.894 62.100 0.039 0.000 1.146 220 T CB -0.092 68.798 68.868 0.037 0.000 0.865 220 T HN 0.354 nan 8.240 nan 0.000 0.435 221 V N 3.018 122.942 119.914 0.016 0.000 2.540 221 V HA 0.375 4.496 4.120 0.001 0.000 0.302 221 V C -2.403 173.694 176.094 0.005 0.000 1.035 221 V CA -2.217 60.087 62.300 0.006 0.000 0.873 221 V CB 1.648 33.474 31.823 0.006 0.000 0.992 221 V HN 0.139 nan 8.190 nan 0.000 0.428 222 P HA 0.535 nan 4.420 nan 0.000 0.271 222 P C 0.177 177.472 177.300 -0.009 0.000 1.216 222 P CA 0.335 63.432 63.100 -0.004 0.000 0.776 222 P CB 1.072 32.770 31.700 -0.004 0.000 0.881 223 G N 1.205 109.994 108.800 -0.019 0.000 2.588 223 G HA2 0.404 4.365 3.960 0.001 0.000 0.281 223 G HA3 0.404 4.365 3.960 0.001 0.000 0.281 223 G C -1.655 173.219 174.900 -0.044 0.000 1.223 223 G CA -0.507 44.580 45.100 -0.023 0.000 0.871 223 G HN 0.421 nan 8.290 nan 0.000 0.492 224 Q N -1.101 118.675 119.800 -0.039 0.000 2.241 224 Q HA 0.724 5.065 4.340 0.001 0.000 0.262 224 Q C -0.282 175.684 176.000 -0.056 0.000 1.014 224 Q CA -0.692 55.078 55.803 -0.054 0.000 0.885 224 Q CB 2.528 31.250 28.738 -0.027 0.000 1.311 224 Q HN 0.723 nan 8.270 nan 0.000 0.461 225 V N -1.562 118.304 119.914 -0.080 0.000 3.078 225 V HA 0.933 5.054 4.120 0.001 0.000 0.311 225 V C -0.801 175.398 176.094 0.175 0.000 1.138 225 V CA -1.026 61.266 62.300 -0.015 0.000 1.007 225 V CB 1.863 33.568 31.823 -0.196 0.000 1.045 225 V HN 0.850 nan 8.190 nan 0.000 0.432 226 S N 0.376 116.283 115.700 0.346 0.000 2.570 226 S HA 0.932 5.403 4.470 0.001 0.000 0.286 226 S C -0.453 174.487 174.600 0.566 0.000 1.099 226 S CA -0.273 58.239 58.200 0.520 0.000 0.913 226 S CB 1.570 64.973 63.200 0.339 0.000 1.085 226 S HN 2.259 nan 8.310 nan 0.000 0.480 227 c N 0.652 119.483 118.600 0.384 0.000 3.291 227 c HA 0.909 5.479 4.570 0.001 0.000 0.316 227 c C -0.808 173.208 174.090 -0.123 0.000 1.391 227 c CA -0.928 55.438 56.329 0.061 0.000 1.394 227 c CB 0.954 43.325 42.510 -0.232 0.000 1.744 227 c HN 1.276 nan 8.230 nan 0.000 0.461 228 R N 1.116 121.375 120.500 -0.402 0.000 2.437 228 R HA 0.685 5.026 4.340 0.001 0.000 0.310 228 R C -0.984 175.060 176.300 -0.426 0.000 0.955 228 R CA -0.381 55.313 56.100 -0.676 0.000 0.851 228 R CB 1.573 31.188 30.300 -1.142 0.000 1.161 228 R HN 0.819 nan 8.270 nan 0.000 0.446 229 V N 3.693 123.393 119.914 -0.357 0.000 2.617 229 V HA -0.063 4.058 4.120 0.001 0.000 0.304 229 V C 1.050 177.004 176.094 -0.234 0.000 1.040 229 V CA 0.719 62.862 62.300 -0.262 0.000 1.149 229 V CB 1.427 33.126 31.823 -0.206 0.000 0.914 229 V HN 0.975 nan 8.190 nan 0.000 0.487 230 S N 2.059 117.647 115.700 -0.187 0.000 2.470 230 S HA 0.104 4.575 4.470 0.001 0.000 0.222 230 S C 0.449 174.980 174.600 -0.115 0.000 1.024 230 S CA 0.391 58.501 58.200 -0.150 0.000 0.931 230 S CB 0.102 63.227 63.200 -0.126 0.000 0.791 230 S HN 0.829 nan 8.310 nan 0.000 0.513 231 Q N 0.833 120.569 119.800 -0.107 0.000 2.522 231 Q HA 0.283 4.624 4.340 0.001 0.000 0.285 231 Q C -2.123 173.830 176.000 -0.078 0.000 0.982 231 Q CA -0.699 55.060 55.803 -0.074 0.000 0.805 231 Q CB 1.108 29.817 28.738 -0.048 0.000 1.457 231 Q HN 0.018 nan 8.270 nan 0.000 0.394 232 D N 0.697 121.064 120.400 -0.056 0.000 2.399 232 D HA 0.253 4.894 4.640 0.001 0.000 0.241 232 D C -0.489 175.768 176.300 -0.072 0.000 1.133 232 D CA 0.274 54.203 54.000 -0.118 0.000 0.890 232 D CB 0.956 41.661 40.800 -0.158 0.000 1.201 232 D HN 0.264 nan 8.370 nan 0.000 0.432 233 V N 2.605 122.409 119.914 -0.184 0.000 2.448 233 V HA 0.234 4.355 4.120 0.001 0.000 0.295 233 V C -0.508 175.437 176.094 -0.249 0.000 1.025 233 V CA -0.758 61.479 62.300 -0.106 0.000 0.859 233 V CB 0.825 32.588 31.823 -0.100 0.000 0.988 233 V HN 0.390 nan 8.190 nan 0.000 0.431 234 Y N 1.733 121.954 120.300 -0.132 0.000 2.432 234 Y HA 0.453 5.004 4.550 0.001 0.000 0.322 234 Y C 1.369 177.197 175.900 -0.120 0.000 1.246 234 Y CA -0.270 57.749 58.100 -0.136 0.000 1.268 234 Y CB 1.400 39.796 38.460 -0.107 0.000 1.276 234 Y HN 0.765 nan 8.280 nan 0.000 0.499 235 S N 0.391 116.107 115.700 0.028 0.000 2.612 235 S HA 0.110 4.581 4.470 0.001 0.000 0.253 235 S C 1.371 175.991 174.600 0.033 0.000 1.346 235 S CA -0.291 57.913 58.200 0.007 0.000 0.976 235 S CB 0.443 63.646 63.200 0.004 0.000 0.949 235 S HN 0.873 nan 8.310 nan 0.000 0.584 236 A N 0.874 123.711 122.820 0.028 0.000 1.986 236 A HA -0.155 4.166 4.320 0.001 0.000 0.220 236 A C 1.557 179.150 177.584 0.015 0.000 1.171 236 A CA 1.888 53.937 52.037 0.021 0.000 0.640 236 A CB -1.143 17.873 19.000 0.025 0.000 0.811 236 A HN 0.957 nan 8.150 nan 0.000 0.451 237 D N -3.408 117.003 120.400 0.018 0.000 2.369 237 D HA 0.334 4.975 4.640 0.001 0.000 0.211 237 D C 1.135 177.434 176.300 -0.002 0.000 1.077 237 D CA 0.822 54.826 54.000 0.007 0.000 0.842 237 D CB -0.417 40.388 40.800 0.007 0.000 0.947 237 D HN 0.769 nan 8.370 nan 0.000 0.509 238 G N 0.430 109.241 108.800 0.019 0.000 2.176 238 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 238 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 238 G C 0.825 175.721 174.900 -0.006 0.000 0.979 238 G CA 0.495 45.588 45.100 -0.011 0.000 0.641 238 G HN 0.408 nan 8.290 nan 0.000 0.530 239 L N -0.619 120.641 121.223 0.062 0.000 2.408 239 L HA 0.346 4.687 4.340 0.001 0.000 0.215 239 L C 0.722 177.680 176.870 0.148 0.000 1.081 239 L CA 0.392 55.270 54.840 0.062 0.000 0.840 239 L CB 0.388 42.459 42.059 0.021 0.000 1.002 239 L HN 0.120 nan 8.230 nan 0.000 0.468 240 V N 0.407 120.408 119.914 0.146 0.000 2.540 240 V HA 0.316 4.437 4.120 0.001 0.000 0.302 240 V C 0.037 176.017 176.094 -0.190 0.000 1.035 240 V CA -0.767 61.534 62.300 0.001 0.000 0.873 240 V CB 2.100 33.879 31.823 -0.072 0.000 0.992 240 V HN 0.149 nan 8.190 nan 0.000 0.428 241 R N 3.250 123.459 120.500 -0.484 0.000 2.296 241 R HA 0.401 4.742 4.340 0.001 0.000 0.323 241 R C 0.050 175.932 176.300 -0.698 0.000 1.067 241 R CA 0.068 55.609 56.100 -0.931 0.000 0.946 241 R CB 0.372 30.194 30.300 -0.797 0.000 0.991 241 R HN 0.779 nan 8.270 nan 0.000 0.448 242 L N 4.582 125.396 121.223 -0.682 0.000 2.600 242 L HA 0.279 4.620 4.340 0.001 0.000 0.213 242 L C 0.386 176.839 176.870 -0.695 0.000 1.045 242 L CA 0.077 54.440 54.840 -0.795 0.000 0.863 242 L CB 0.402 41.899 42.059 -0.937 0.000 1.189 242 L HN 0.557 nan 8.230 nan 0.000 0.484 243 I N 1.065 121.351 120.570 -0.475 0.000 2.330 243 I HA 0.160 4.331 4.170 0.001 0.000 0.286 243 I C -0.955 175.023 176.117 -0.232 0.000 1.025 243 I CA -0.492 60.658 61.300 -0.249 0.000 1.197 243 I CB 1.134 39.054 38.000 -0.134 0.000 1.358 243 I HN -0.019 nan 8.210 nan 0.000 0.467 244 D N 6.593 126.886 120.400 -0.178 0.000 2.304 244 D HA 0.097 4.738 4.640 0.001 0.000 0.250 244 D C 0.203 176.415 176.300 -0.146 0.000 1.107 244 D CA -0.311 53.584 54.000 -0.175 0.000 0.885 244 D CB 1.090 41.812 40.800 -0.130 0.000 1.192 244 D HN 0.323 nan 8.370 nan 0.000 0.436 245 K N 0.723 121.034 120.400 -0.148 0.000 2.550 245 K HA 0.116 4.437 4.320 0.001 0.000 0.280 245 K C 1.042 177.552 176.600 -0.150 0.000 0.987 245 K CA 0.973 57.174 56.287 -0.142 0.000 1.048 245 K CB 0.090 32.520 32.500 -0.116 0.000 0.879 245 K HN 0.626 nan 8.250 nan 0.000 0.491 246 G N 2.013 110.692 108.800 -0.203 0.000 2.195 246 G HA2 -0.251 3.710 3.960 0.001 0.000 0.246 246 G HA3 -0.251 3.710 3.960 0.001 0.000 0.246 246 G C -0.069 174.659 174.900 -0.287 0.000 0.984 246 G CA 0.234 45.184 45.100 -0.250 0.000 0.633 246 G HN 0.640 nan 8.290 nan 0.000 0.525 247 S N -0.188 115.389 115.700 -0.205 0.000 2.572 247 S HA 0.452 4.923 4.470 0.001 0.000 0.279 247 S C -0.042 174.446 174.600 -0.187 0.000 1.341 247 S CA -0.036 58.094 58.200 -0.116 0.000 1.043 247 S CB 0.595 63.770 63.200 -0.042 0.000 0.887 247 S HN 0.337 nan 8.310 nan 0.000 0.516 248 W N 1.396 122.688 121.300 -0.012 0.000 2.417 248 W HA 0.537 5.198 4.660 0.001 0.000 0.317 248 W C -0.776 175.741 176.519 -0.004 0.000 1.121 248 W CA -0.598 56.741 57.345 -0.009 0.000 1.208 248 W CB 0.948 30.416 29.460 0.014 0.000 1.253 248 W HN 0.273 nan 8.180 nan 0.000 0.533 249 V N 3.708 123.792 119.914 0.283 0.000 2.540 249 V HA 0.305 4.425 4.120 0.001 0.000 0.302 249 V C -0.205 176.119 176.094 0.383 0.000 1.035 249 V CA -1.027 61.395 62.300 0.202 0.000 0.873 249 V CB 1.501 33.276 31.823 -0.080 0.000 0.992 249 V HN 0.549 nan 8.190 nan 0.000 0.428 250 D N 2.736 123.353 120.400 0.362 0.000 2.248 250 D HA 0.740 5.380 4.640 0.001 0.000 0.246 250 D C -0.117 176.393 176.300 0.350 0.000 1.027 250 D CA -0.321 53.878 54.000 0.332 0.000 0.853 250 D CB 2.970 43.870 40.800 0.165 0.000 1.243 250 D HN 0.726 nan 8.370 nan 0.000 0.462 251 G N 0.554 109.454 108.800 0.166 0.000 2.749 251 G HA2 0.548 4.509 3.960 0.001 0.000 0.300 251 G HA3 0.548 4.509 3.960 0.001 0.000 0.300 251 G C -1.735 173.027 174.900 -0.231 0.000 1.352 251 G CA -0.866 44.154 45.100 -0.134 0.000 0.789 251 G HN 0.703 nan 8.290 nan 0.000 0.509 252 Q N -1.120 118.486 119.800 -0.323 0.000 2.377 252 Q HA 0.665 5.006 4.340 0.001 0.000 0.279 252 Q C -1.698 174.161 176.000 -0.235 0.000 1.049 252 Q CA -0.941 54.740 55.803 -0.204 0.000 0.825 252 Q CB 2.584 31.264 28.738 -0.097 0.000 1.401 252 Q HN 0.479 nan 8.270 nan 0.000 0.404 253 I N 2.159 122.638 120.570 -0.152 0.000 2.437 253 I HA 0.245 4.416 4.170 0.001 0.000 0.279 253 I C 0.399 176.497 176.117 -0.031 0.000 1.028 253 I CA -0.651 60.587 61.300 -0.103 0.000 1.142 253 I CB 1.834 39.770 38.000 -0.107 0.000 1.266 253 I HN 0.952 nan 8.210 nan 0.000 0.461 254 T N 0.265 114.828 114.554 0.015 0.000 3.054 254 T HA 0.370 4.721 4.350 0.001 0.000 0.255 254 T C 0.602 175.315 174.700 0.021 0.000 1.035 254 T CA -0.176 61.933 62.100 0.016 0.000 0.941 254 T CB 0.555 69.435 68.868 0.020 0.000 1.026 254 T HN 0.602 nan 8.240 nan 0.000 0.533 255 G N -0.698 108.123 108.800 0.035 0.000 2.798 255 G HA2 0.703 4.663 3.960 0.001 0.000 0.286 255 G HA3 0.703 4.663 3.960 0.001 0.000 0.286 255 G C -0.324 174.593 174.900 0.028 0.000 1.389 255 G CA -0.427 44.687 45.100 0.023 0.000 0.894 255 G HN 0.410 nan 8.290 nan 0.000 0.488 256 G N -1.328 107.485 108.800 0.022 0.000 2.990 256 G HA2 0.690 4.651 3.960 0.001 0.000 0.208 256 G HA3 0.690 4.651 3.960 0.001 0.000 0.208 256 G C -0.257 174.662 174.900 0.031 0.000 1.334 256 G CA -0.422 44.694 45.100 0.028 0.000 1.024 256 G HN 1.158 nan 8.290 nan 0.000 0.574 257 I N -3.153 117.437 120.570 0.033 0.000 3.023 257 I HA 0.870 5.041 4.170 0.001 0.000 0.312 257 I C -0.750 175.380 176.117 0.022 0.000 1.056 257 I CA -1.152 60.166 61.300 0.031 0.000 1.033 257 I CB 2.349 40.370 38.000 0.036 0.000 1.233 257 I HN 0.235 nan 8.210 nan 0.000 0.462 258 K N 0.951 121.361 120.400 0.018 0.000 2.340 258 K HA 0.362 4.683 4.320 0.001 0.000 0.244 258 K C -1.246 175.363 176.600 0.015 0.000 0.973 258 K CA -0.737 55.557 56.287 0.011 0.000 0.828 258 K CB 1.302 33.808 32.500 0.009 0.000 1.226 258 K HN 0.541 nan 8.250 nan 0.000 0.437 259 D N 0.495 120.902 120.400 0.012 0.000 2.472 259 D HA 0.101 4.741 4.640 0.001 0.000 0.237 259 D C 1.009 177.326 176.300 0.028 0.000 1.141 259 D CA 1.732 55.745 54.000 0.023 0.000 0.875 259 D CB 0.903 41.725 40.800 0.037 0.000 1.192 259 D HN 0.764 nan 8.370 nan 0.000 0.450 260 G N 1.842 110.661 108.800 0.031 0.000 2.157 260 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 260 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 260 G C 0.096 175.011 174.900 0.024 0.000 0.979 260 G CA 0.014 45.131 45.100 0.028 0.000 0.650 260 G HN 0.534 nan 8.290 nan 0.000 0.529 261 Q N -1.095 118.720 119.800 0.025 0.000 2.365 261 Q HA 0.726 5.066 4.340 0.001 0.000 0.269 261 Q C 0.189 176.205 176.000 0.028 0.000 1.061 261 Q CA -0.229 55.589 55.803 0.026 0.000 0.816 261 Q CB 2.208 30.963 28.738 0.027 0.000 1.325 261 Q HN 0.738 nan 8.270 nan 0.000 0.446 262 A N 2.289 125.126 122.820 0.029 0.000 2.605 262 A HA 0.317 4.637 4.320 0.001 0.000 0.292 262 A C -0.259 177.344 177.584 0.030 0.000 1.055 262 A CA -0.267 51.787 52.037 0.030 0.000 0.969 262 A CB 0.250 19.267 19.000 0.028 0.000 1.236 262 A HN 0.732 nan 8.150 nan 0.000 0.534 263 R N -2.161 118.359 120.500 0.033 0.000 2.710 263 R HA 0.802 5.143 4.340 0.001 0.000 0.270 263 R C -1.892 174.433 176.300 0.043 0.000 1.021 263 R CA -0.695 55.425 56.100 0.033 0.000 0.889 263 R CB 1.689 32.010 30.300 0.034 0.000 1.243 263 R HN 0.213 nan 8.270 nan 0.000 0.464 264 V N 2.121 122.058 119.914 0.040 0.000 2.789 264 V HA 0.501 4.622 4.120 0.001 0.000 0.311 264 V C -0.976 175.160 176.094 0.069 0.000 1.073 264 V CA -1.013 61.322 62.300 0.058 0.000 0.921 264 V CB 1.774 33.618 31.823 0.035 0.000 1.009 264 V HN 0.699 nan 8.190 nan 0.000 0.426 265 F N 6.267 126.199 119.950 -0.029 0.000 2.608 265 F HA 0.427 4.955 4.527 0.001 0.000 0.380 265 F C -0.152 175.597 175.800 -0.085 0.000 1.083 265 F CA 0.700 58.675 58.000 -0.042 0.000 1.266 265 F CB 0.645 39.622 39.000 -0.039 0.000 1.076 265 F HN 0.297 nan 8.300 nan 0.000 0.574 266 V N 7.938 127.312 119.914 -0.901 0.000 2.569 266 V HA 0.252 4.372 4.120 0.001 0.000 0.301 266 V C -1.005 174.461 176.094 -1.047 0.000 1.044 266 V CA -0.946 60.873 62.300 -0.800 0.000 0.874 266 V CB 1.481 32.931 31.823 -0.621 0.000 1.002 266 V HN 0.660 nan 8.190 nan 0.000 0.424 267 L N 5.502 126.275 121.223 -0.751 0.000 2.255 267 L HA 0.563 4.903 4.340 0.001 0.000 0.289 267 L C -0.897 175.727 176.870 -0.410 0.000 1.046 267 L CA -0.267 54.313 54.840 -0.435 0.000 0.816 267 L CB 0.446 42.453 42.059 -0.086 0.000 1.197 267 L HN 0.645 nan 8.230 nan 0.000 0.427 268 W N 5.219 126.473 121.300 -0.077 0.000 2.335 268 W HA 0.301 4.962 4.660 0.001 0.000 0.306 268 W C 1.159 177.685 176.519 0.012 0.000 1.216 268 W CA -0.241 57.093 57.345 -0.018 0.000 1.237 268 W CB 1.086 30.542 29.460 -0.008 0.000 1.243 268 W HN 0.679 nan 8.180 nan 0.000 0.493 269 E N 2.299 122.652 120.200 0.255 0.000 2.052 269 E HA 0.066 4.417 4.350 0.001 0.000 0.192 269 E C 0.416 177.108 176.600 0.153 0.000 0.958 269 E CA 0.341 56.835 56.400 0.157 0.000 0.835 269 E CB 0.300 30.061 29.700 0.102 0.000 0.811 269 E HN 0.354 nan 8.360 nan 0.000 0.462 270 R N 0.644 121.242 120.500 0.163 0.000 2.628 270 R HA 0.402 4.743 4.340 0.001 0.000 0.288 270 R C -1.191 175.192 176.300 0.137 0.000 0.980 270 R CA -0.516 55.657 56.100 0.121 0.000 0.891 270 R CB 1.169 31.523 30.300 0.089 0.000 1.188 270 R HN 0.086 nan 8.270 nan 0.000 0.450 271 I N 3.741 124.377 120.570 0.110 0.000 2.365 271 I HA 0.371 4.541 4.170 0.001 0.000 0.291 271 I C 0.157 176.345 176.117 0.118 0.000 1.004 271 I CA -0.534 60.832 61.300 0.110 0.000 1.311 271 I CB 1.446 39.509 38.000 0.105 0.000 1.401 271 I HN 0.464 nan 8.210 nan 0.000 0.491 272 R N 5.351 125.935 120.500 0.140 0.000 2.476 272 R HA 0.257 4.598 4.340 0.001 0.000 0.305 272 R C -0.877 175.510 176.300 0.145 0.000 0.965 272 R CA -0.669 55.513 56.100 0.137 0.000 0.867 272 R CB 1.225 31.611 30.300 0.144 0.000 1.176 272 R HN 0.619 nan 8.270 nan 0.000 0.447 273 N N 3.142 121.914 118.700 0.121 0.000 2.408 273 N HA -0.020 4.721 4.740 0.001 0.000 0.257 273 N C -0.244 175.330 175.510 0.106 0.000 1.064 273 N CA -0.119 52.994 53.050 0.104 0.000 0.952 273 N CB 1.454 40.010 38.487 0.114 0.000 1.093 273 N HN 0.686 nan 8.380 nan 0.000 0.490 274 D N 2.472 122.941 120.400 0.116 0.000 2.349 274 D HA -0.061 4.580 4.640 0.001 0.000 0.215 274 D C 0.885 177.234 176.300 0.083 0.000 1.016 274 D CA 0.815 54.888 54.000 0.122 0.000 0.870 274 D CB 0.119 41.036 40.800 0.195 0.000 0.917 274 D HN 0.554 nan 8.370 nan 0.000 0.524 275 Q N -0.574 119.265 119.800 0.065 0.000 2.212 275 Q HA -0.027 4.314 4.340 0.001 0.000 0.199 275 Q C 0.855 176.888 176.000 0.054 0.000 0.950 275 Q CA 1.183 57.016 55.803 0.050 0.000 0.863 275 Q CB 0.311 29.069 28.738 0.033 0.000 0.944 275 Q HN 0.208 nan 8.270 nan 0.000 0.465 276 D N -2.166 118.275 120.400 0.067 0.000 2.457 276 D HA 0.107 4.748 4.640 0.001 0.000 0.254 276 D C 0.905 177.240 176.300 0.059 0.000 1.097 276 D CA 0.999 55.045 54.000 0.077 0.000 0.870 276 D CB 0.920 41.792 40.800 0.120 0.000 1.253 276 D HN 0.253 nan 8.370 nan 0.000 0.500 277 G N 0.321 109.156 108.800 0.059 0.000 2.176 277 G HA2 -0.259 3.702 3.960 0.001 0.000 0.253 277 G HA3 -0.259 3.702 3.960 0.001 0.000 0.253 277 G C 0.507 175.428 174.900 0.034 0.000 0.979 277 G CA 0.630 45.755 45.100 0.042 0.000 0.641 277 G HN 0.336 nan 8.290 nan 0.000 0.530 278 T N 2.033 116.618 114.554 0.053 0.000 2.888 278 T HA 0.493 4.844 4.350 0.001 0.000 0.301 278 T C 0.728 175.468 174.700 0.066 0.000 1.001 278 T CA 0.881 63.005 62.100 0.041 0.000 1.147 278 T CB 0.758 69.690 68.868 0.107 0.000 0.931 278 T HN 0.904 nan 8.240 nan 0.000 0.541 279 I N 0.501 121.081 120.570 0.017 0.000 2.569 279 I HA 0.892 5.063 4.170 0.001 0.000 0.296 279 I C -0.795 175.296 176.117 -0.044 0.000 1.028 279 I CA -1.324 59.986 61.300 0.017 0.000 1.082 279 I CB 2.015 40.020 38.000 0.009 0.000 1.264 279 I HN 0.359 nan 8.210 nan 0.000 0.429 280 V N 4.170 124.067 119.914 -0.028 0.000 2.808 280 V HA 0.464 4.584 4.120 0.001 0.000 0.308 280 V C -1.225 174.856 176.094 -0.020 0.000 1.099 280 V CA -0.463 61.779 62.300 -0.096 0.000 0.920 280 V CB 2.357 34.033 31.823 -0.245 0.000 1.014 280 V HN 0.821 nan 8.190 nan 0.000 0.425 281 N N 5.713 124.398 118.700 -0.025 0.000 2.439 281 N HA 0.312 5.053 4.740 0.001 0.000 0.243 281 N C 1.008 176.535 175.510 0.028 0.000 1.088 281 N CA -0.007 53.053 53.050 0.017 0.000 0.940 281 N CB 1.216 39.710 38.487 0.013 0.000 1.180 281 N HN 0.831 nan 8.380 nan 0.000 0.505 282 I N -1.794 118.815 120.570 0.065 0.000 2.876 282 I HA 0.061 4.232 4.170 0.001 0.000 0.264 282 I C -0.538 175.641 176.117 0.102 0.000 1.204 282 I CA 0.097 61.446 61.300 0.081 0.000 1.485 282 I CB -0.076 37.985 38.000 0.101 0.000 1.103 282 I HN 0.040 nan 8.210 nan 0.000 0.446 283 D N 2.863 123.329 120.400 0.111 0.000 2.829 283 D HA -0.157 4.484 4.640 0.001 0.000 0.219 283 D C -0.250 176.136 176.300 0.143 0.000 1.239 283 D CA 0.869 54.938 54.000 0.116 0.000 0.685 283 D CB -0.803 40.050 40.800 0.089 0.000 0.950 283 D HN 0.472 nan 8.370 nan 0.000 0.398 284 S N -0.708 115.098 115.700 0.176 0.000 2.599 284 S HA 0.817 5.288 4.470 0.001 0.000 0.287 284 S C -0.194 174.525 174.600 0.197 0.000 1.105 284 S CA -0.439 57.883 58.200 0.203 0.000 0.899 284 S CB 2.225 65.551 63.200 0.210 0.000 1.100 284 S HN 0.414 nan 8.310 nan 0.000 0.482 285 A N 1.156 124.082 122.820 0.177 0.000 2.309 285 A HA 0.729 5.050 4.320 0.001 0.000 0.298 285 A C 0.607 178.287 177.584 0.160 0.000 1.165 285 A CA -0.335 51.713 52.037 0.017 0.000 0.821 285 A CB 0.032 19.055 19.000 0.040 0.000 1.102 285 A HN 0.891 nan 8.150 nan 0.000 0.500 286 G N 0.746 109.621 108.800 0.125 0.000 2.569 286 G HA2 0.509 4.470 3.960 0.001 0.000 0.249 286 G HA3 0.509 4.470 3.960 0.001 0.000 0.249 286 G C 0.186 175.180 174.900 0.156 0.000 1.216 286 G CA 0.596 45.900 45.100 0.340 0.000 0.845 286 G HN 1.402 nan 8.290 nan 0.000 0.568 287 T N -1.482 113.176 114.554 0.172 0.000 2.816 287 T HA 0.417 4.767 4.350 0.001 0.000 0.299 287 T C 0.009 174.764 174.700 0.092 0.000 1.230 287 T CA -1.056 61.111 62.100 0.112 0.000 1.007 287 T CB 1.315 70.260 68.868 0.129 0.000 1.289 287 T HN 0.392 nan 8.240 nan 0.000 0.508 288 N N 0.822 119.563 118.700 0.067 0.000 2.174 288 N HA 0.008 4.749 4.740 0.001 0.000 0.229 288 N C 1.504 177.042 175.510 0.046 0.000 1.259 288 N CA 0.490 53.571 53.050 0.051 0.000 0.859 288 N CB 0.065 38.580 38.487 0.047 0.000 1.086 288 N HN 0.672 nan 8.380 nan 0.000 0.446 289 S N 0.284 116.001 115.700 0.029 0.000 2.440 289 S HA -0.085 4.386 4.470 0.001 0.000 0.238 289 S C 1.542 176.158 174.600 0.027 0.000 1.010 289 S CA 0.836 59.048 58.200 0.019 0.000 0.972 289 S CB -0.050 63.155 63.200 0.008 0.000 0.774 289 S HN 0.430 nan 8.310 nan 0.000 0.501 290 L N -0.178 121.067 121.223 0.036 0.000 2.693 290 L HA 0.309 4.650 4.340 0.001 0.000 0.235 290 L C 1.596 178.505 176.870 0.065 0.000 1.127 290 L CA 0.324 55.189 54.840 0.041 0.000 0.914 290 L CB 0.202 42.281 42.059 0.032 0.000 1.193 290 L HN 0.460 nan 8.230 nan 0.000 0.502 291 G N -0.041 108.809 108.800 0.082 0.000 2.176 291 G HA2 -0.289 3.672 3.960 0.001 0.000 0.232 291 G HA3 -0.289 3.672 3.960 0.001 0.000 0.232 291 G C 0.423 175.381 174.900 0.097 0.000 0.986 291 G CA 0.300 45.480 45.100 0.133 0.000 0.643 291 G HN 0.429 nan 8.290 nan 0.000 0.522 292 S N 0.183 115.919 115.700 0.060 0.000 2.600 292 S HA 0.737 5.208 4.470 0.001 0.000 0.265 292 S C 0.689 175.310 174.600 0.036 0.000 1.325 292 S CA 0.551 58.772 58.200 0.034 0.000 1.002 292 S CB 1.778 64.995 63.200 0.029 0.000 0.921 292 S HN 1.922 nan 8.310 nan 0.000 0.554 293 A N 1.349 124.183 122.820 0.023 0.000 2.401 293 A HA 0.662 4.983 4.320 0.001 0.000 0.259 293 A C 1.073 178.689 177.584 0.053 0.000 1.103 293 A CA 0.157 52.216 52.037 0.036 0.000 0.789 293 A CB -1.100 17.923 19.000 0.039 0.000 1.035 293 A HN 2.475 nan 8.150 nan 0.000 0.491 294 G N 0.641 109.468 108.800 0.045 0.000 2.712 294 G HA2 -0.057 3.904 3.960 0.001 0.000 0.686 294 G HA3 -0.057 3.904 3.960 0.001 0.000 0.686 294 G C -0.504 174.416 174.900 0.032 0.000 1.321 294 G CA -0.386 44.732 45.100 0.029 0.000 0.813 294 G HN 1.038 nan 8.290 nan 0.000 0.599 295 I N 2.645 123.226 120.570 0.019 0.000 2.352 295 I HA 0.236 4.407 4.170 0.001 0.000 0.290 295 I C -1.728 174.402 176.117 0.021 0.000 1.036 295 I CA -1.854 59.466 61.300 0.033 0.000 1.336 295 I CB 1.566 39.586 38.000 0.034 0.000 1.407 295 I HN 0.206 nan 8.210 nan 0.000 0.497 296 P HA 0.195 nan 4.420 nan 0.000 0.269 296 P C -0.043 177.259 177.300 0.005 0.000 1.215 296 P CA -0.059 63.051 63.100 0.018 0.000 0.780 296 P CB 0.875 32.587 31.700 0.020 0.000 0.898 297 G N 0.521 109.327 108.800 0.010 0.000 2.749 297 G HA2 0.403 4.364 3.960 0.001 0.000 0.300 297 G HA3 0.403 4.364 3.960 0.001 0.000 0.300 297 G C -1.746 173.180 174.900 0.044 0.000 1.352 297 G CA -0.613 44.490 45.100 0.005 0.000 0.789 297 G HN 0.405 nan 8.290 nan 0.000 0.509 298 Q N -0.400 119.455 119.800 0.093 0.000 2.257 298 Q HA 0.559 4.900 4.340 0.001 0.000 0.255 298 Q C -0.714 175.346 176.000 0.100 0.000 0.920 298 Q CA -0.617 55.256 55.803 0.117 0.000 0.927 298 Q CB 2.726 31.586 28.738 0.202 0.000 1.229 298 Q HN 0.238 nan 8.270 nan 0.000 0.433 299 V N 2.399 122.344 119.914 0.051 0.000 2.439 299 V HA 0.136 4.257 4.120 0.001 0.000 0.282 299 V C -0.391 175.685 176.094 -0.029 0.000 1.039 299 V CA -0.432 61.880 62.300 0.019 0.000 0.913 299 V CB 1.600 33.430 31.823 0.012 0.000 0.983 299 V HN 0.696 nan 8.190 nan 0.000 0.460 300 D N 3.947 124.290 120.400 -0.095 0.000 2.441 300 D HA 0.472 5.113 4.640 0.001 0.000 0.231 300 D C 0.647 176.703 176.300 -0.407 0.000 1.073 300 D CA -0.273 53.567 54.000 -0.268 0.000 0.850 300 D CB 1.952 42.538 40.800 -0.355 0.000 1.062 300 D HN 0.528 nan 8.370 nan 0.000 0.524 301 A N 3.740 126.415 122.820 -0.242 0.000 2.167 301 A HA 0.062 4.383 4.320 0.001 0.000 0.214 301 A C 0.543 178.065 177.584 -0.104 0.000 1.151 301 A CA 0.803 52.763 52.037 -0.128 0.000 0.735 301 A CB -0.833 18.156 19.000 -0.019 0.000 0.802 301 A HN 0.912 nan 8.150 nan 0.000 0.467 305 E N 1.603 121.739 120.200 -0.106 0.000 2.160 305 E HA -0.166 4.185 4.350 0.001 0.000 0.195 305 E C 1.762 178.245 176.600 -0.195 0.000 0.991 305 E CA 1.927 58.180 56.400 -0.245 0.000 0.810 305 E CB -0.330 29.321 29.700 -0.081 0.000 0.742 305 E HN 0.196 nan 8.360 nan 0.000 0.466 306 R N -0.517 119.942 120.500 -0.068 0.000 2.276 306 R HA 0.056 4.396 4.340 0.001 0.000 0.203 306 R C 0.868 177.209 176.300 0.069 0.000 1.017 306 R CA 0.371 56.454 56.100 -0.028 0.000 1.010 306 R CB 0.234 30.467 30.300 -0.111 0.000 0.900 306 R HN 0.076 nan 8.270 nan 0.000 0.469 307 L N -0.367 120.840 121.223 -0.027 0.000 2.749 307 L HA 0.137 4.478 4.340 0.001 0.000 0.242 307 L C 2.038 178.765 176.870 -0.238 0.000 1.103 307 L CA 0.786 55.605 54.840 -0.034 0.000 0.906 307 L CB -0.051 42.056 42.059 0.081 0.000 1.228 307 L HN 0.037 nan 8.230 nan 0.000 0.517 308 R N -0.576 119.570 120.500 -0.589 0.000 2.120 308 R HA -0.049 4.292 4.340 0.001 0.000 0.234 308 R C 1.905 177.965 176.300 -0.400 0.000 1.123 308 R CA 1.479 57.054 56.100 -0.876 0.000 0.975 308 R CB -1.033 28.296 30.300 -1.619 0.000 0.866 308 R HN 0.206 nan 8.270 nan 0.000 0.446 309 G N 1.275 109.912 108.800 -0.272 0.000 2.552 309 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 309 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 309 G C 1.742 176.570 174.900 -0.120 0.000 1.240 309 G CA 1.278 46.291 45.100 -0.146 0.000 0.796 309 G HN 0.485 nan 8.290 nan 0.000 0.568 310 A N 0.490 123.250 122.820 -0.100 0.000 1.927 310 A HA 0.006 4.327 4.320 0.001 0.000 0.220 310 A C 1.670 179.184 177.584 -0.116 0.000 1.185 310 A CA 0.963 52.949 52.037 -0.085 0.000 0.639 310 A CB -0.478 18.488 19.000 -0.057 0.000 0.820 310 A HN 0.412 nan 8.150 nan 0.000 0.451 314 S N 2.507 118.042 115.700 -0.275 0.000 2.402 314 S HA -0.146 4.325 4.470 0.001 0.000 0.233 314 S C 1.919 176.395 174.600 -0.207 0.000 1.030 314 S CA 1.235 59.334 58.200 -0.168 0.000 1.003 314 S CB -0.605 62.531 63.200 -0.106 0.000 0.813 314 S HN 0.414 nan 8.310 nan 0.000 0.477 315 L N -0.231 120.779 121.223 -0.355 0.000 2.127 315 L HA -0.106 4.235 4.340 0.001 0.000 0.211 315 L C 2.429 179.207 176.870 -0.154 0.000 1.089 315 L CA 1.672 56.352 54.840 -0.266 0.000 0.757 315 L CB -0.786 41.110 42.059 -0.272 0.000 0.899 315 L HN 0.347 nan 8.230 nan 0.000 0.434 316 F N 0.177 120.138 119.950 0.019 0.000 2.039 316 F HA -0.199 4.328 4.527 0.001 0.000 0.294 316 F C 3.003 178.810 175.800 0.011 0.000 1.130 316 F CA 1.045 59.054 58.000 0.014 0.000 1.189 316 F CB -1.761 37.246 39.000 0.012 0.000 0.983 316 F HN 0.128 nan 8.300 nan 0.000 0.471 317 S N 0.374 116.167 115.700 0.155 0.000 2.399 317 S HA -0.319 4.152 4.470 0.001 0.000 0.235 317 S C 1.688 176.320 174.600 0.054 0.000 1.063 317 S CA 2.101 60.352 58.200 0.085 0.000 1.070 317 S CB -1.016 62.209 63.200 0.041 0.000 0.904 317 S HN 0.387 nan 8.310 nan 0.000 0.456 318 D N 2.020 122.438 120.400 0.029 0.000 2.078 318 D HA 0.034 4.675 4.640 0.001 0.000 0.193 318 D C 1.642 177.968 176.300 0.043 0.000 0.990 318 D CA 1.777 55.791 54.000 0.023 0.000 0.827 318 D CB -1.187 39.615 40.800 0.003 0.000 0.975 318 D HN 0.793 nan 8.370 nan 0.000 0.451 345 A N 0.254 123.064 122.820 -0.016 0.000 1.927 345 A HA -0.204 4.117 4.320 0.001 0.000 0.220 345 A C 2.075 179.646 177.584 -0.021 0.000 1.185 345 A CA 2.863 54.886 52.037 -0.025 0.000 0.639 345 A CB -1.107 17.877 19.000 -0.027 0.000 0.820 345 A HN 0.611 nan 8.150 nan 0.000 0.451 346 S N -0.856 114.836 115.700 -0.013 0.000 2.406 346 S HA -0.091 4.380 4.470 0.001 0.000 0.228 346 S C 1.887 176.486 174.600 -0.000 0.000 1.020 346 S CA 1.337 59.532 58.200 -0.008 0.000 0.965 346 S CB -0.186 63.011 63.200 -0.005 0.000 0.798 346 S HN 0.670 nan 8.310 nan 0.000 0.488 347 E N 2.065 122.266 120.200 0.000 0.000 2.107 347 E HA 0.064 4.415 4.350 0.001 0.000 0.191 347 E C 2.025 178.631 176.600 0.010 0.000 0.982 347 E CA 1.052 57.455 56.400 0.005 0.000 0.809 347 E CB -0.514 29.187 29.700 0.003 0.000 0.756 347 E HN 0.374 nan 8.360 nan 0.000 0.459 348 A N 0.604 123.425 122.820 0.003 0.000 1.859 348 A HA -0.216 4.105 4.320 0.001 0.000 0.217 348 A C 2.203 179.814 177.584 0.046 0.000 1.198 348 A CA 1.780 53.822 52.037 0.009 0.000 0.629 348 A CB -1.045 17.945 19.000 -0.017 0.000 0.830 348 A HN 0.369 nan 8.150 nan 0.000 0.446 349 L N -0.505 120.731 121.223 0.022 0.000 2.079 349 L HA -0.146 4.195 4.340 0.001 0.000 0.210 349 L C 2.514 179.453 176.870 0.115 0.000 1.081 349 L CA 2.188 57.056 54.840 0.047 0.000 0.752 349 L CB -0.611 41.442 42.059 -0.010 0.000 0.896 349 L HN 0.454 nan 8.230 nan 0.000 0.433 350 R N -1.458 119.081 120.500 0.064 0.000 2.094 350 R HA -0.206 4.135 4.340 0.001 0.000 0.239 350 R C 2.576 178.911 176.300 0.058 0.000 1.137 350 R CA 1.841 57.973 56.100 0.053 0.000 0.943 350 R CB -0.492 29.824 30.300 0.027 0.000 0.850 350 R HN 0.432 nan 8.270 nan 0.000 0.433 351 S N -0.734 115.000 115.700 0.056 0.000 2.383 351 S HA -0.155 4.316 4.470 0.001 0.000 0.227 351 S C 0.744 175.374 174.600 0.051 0.000 1.026 351 S CA 0.452 58.673 58.200 0.035 0.000 0.981 351 S CB -0.342 62.869 63.200 0.019 0.000 0.818 351 S HN 0.362 nan 8.310 nan 0.000 0.472 355 I N 2.800 123.302 120.570 -0.114 0.000 2.378 355 I HA 0.770 4.940 4.170 0.001 0.000 0.291 355 I C -3.001 173.053 176.117 -0.104 0.000 0.992 355 I CA -2.192 59.041 61.300 -0.112 0.000 1.154 355 I CB 2.049 39.975 38.000 -0.123 0.000 1.315 355 I HN -0.115 nan 8.210 nan 0.000 0.448 356 P HA 0.425 nan 4.420 nan 0.000 0.279 356 P C -2.743 174.597 177.300 0.066 0.000 1.252 356 P CA -1.671 61.418 63.100 -0.018 0.000 0.811 356 P CB 0.229 31.928 31.700 -0.003 0.000 1.035 357 P HA 0.114 nan 4.420 nan 0.000 0.273 357 P C -0.370 177.008 177.300 0.129 0.000 1.250 357 P CA 0.283 63.438 63.100 0.091 0.000 0.793 357 P CB 0.221 31.929 31.700 0.014 0.000 1.011 358 T N -1.885 112.749 114.554 0.133 0.000 2.906 358 T HA 0.642 4.993 4.350 0.001 0.000 0.295 358 T C -0.807 173.949 174.700 0.094 0.000 1.075 358 T CA -0.863 61.325 62.100 0.145 0.000 1.005 358 T CB 1.222 70.242 68.868 0.254 0.000 1.136 358 T HN 0.266 nan 8.240 nan 0.000 0.498 359 L N 2.201 123.483 121.223 0.097 0.000 2.329 359 L HA 0.759 5.100 4.340 0.001 0.000 0.279 359 L C -1.339 175.621 176.870 0.149 0.000 1.014 359 L CA -0.917 53.981 54.840 0.097 0.000 0.814 359 L CB 1.615 43.709 42.059 0.059 0.000 1.257 359 L HN 0.855 nan 8.230 nan 0.000 0.424 360 Y N 3.363 123.676 120.300 0.023 0.000 2.485 360 Y HA 0.681 5.232 4.550 0.001 0.000 0.345 360 Y C -1.487 174.429 175.900 0.028 0.000 0.998 360 Y CA -0.749 57.367 58.100 0.027 0.000 1.059 360 Y CB 1.784 40.259 38.460 0.025 0.000 1.234 360 Y HN 0.689 nan 8.280 nan 0.000 0.461 361 D N 3.869 123.794 120.400 -0.792 0.000 2.936 361 D HA 0.168 4.809 4.640 0.001 0.000 0.238 361 D C -1.349 174.390 176.300 -0.935 0.000 1.248 361 D CA -0.496 53.038 54.000 -0.776 0.000 0.903 361 D CB 1.539 42.169 40.800 -0.284 0.000 1.544 361 D HN 0.715 nan 8.370 nan 0.000 0.543 362 Q N 2.444 121.773 119.800 -0.785 0.000 2.414 362 Q HA -0.000 4.341 4.340 0.001 0.000 0.288 362 Q C 0.145 176.074 176.000 -0.118 0.000 1.086 362 Q CA -0.323 55.304 55.803 -0.293 0.000 0.943 362 Q CB 0.500 29.218 28.738 -0.034 0.000 1.282 362 Q HN 0.500 nan 8.270 nan 0.000 0.438 363 Q N 1.070 120.865 119.800 -0.007 0.000 2.386 363 Q HA 0.145 4.486 4.340 0.001 0.000 0.282 363 Q C 0.564 176.582 176.000 0.031 0.000 1.050 363 Q CA 0.857 56.680 55.803 0.033 0.000 0.918 363 Q CB 0.284 29.063 28.738 0.068 0.000 1.266 363 Q HN 1.146 nan 8.270 nan 0.000 0.423 364 G N 1.750 110.574 108.800 0.041 0.000 2.147 364 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 364 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 364 G C -0.342 174.563 174.900 0.008 0.000 1.005 364 G CA 0.241 45.357 45.100 0.027 0.000 0.713 364 G HN 0.852 nan 8.290 nan 0.000 0.515 365 D N 0.458 120.862 120.400 0.006 0.000 2.341 365 D HA 0.608 5.248 4.640 0.001 0.000 0.245 365 D C 0.656 176.953 176.300 -0.005 0.000 1.106 365 D CA 0.602 54.601 54.000 -0.003 0.000 0.905 365 D CB 1.015 41.808 40.800 -0.011 0.000 1.202 365 D HN 0.749 nan 8.370 nan 0.000 0.426 366 A N 2.676 125.491 122.820 -0.010 0.000 2.302 366 A HA 0.566 4.887 4.320 0.001 0.000 0.295 366 A C -0.497 177.082 177.584 -0.009 0.000 1.235 366 A CA -0.369 51.656 52.037 -0.019 0.000 0.876 366 A CB 0.475 19.463 19.000 -0.019 0.000 1.133 366 A HN 0.368 nan 8.150 nan 0.000 0.533 367 V N 1.482 121.385 119.914 -0.018 0.000 3.202 367 V HA 0.772 4.893 4.120 0.001 0.000 0.306 367 V C -0.038 176.040 176.094 -0.027 0.000 1.283 367 V CA -0.294 62.010 62.300 0.006 0.000 1.065 367 V CB 2.678 34.531 31.823 0.049 0.000 1.079 367 V HN 0.988 nan 8.190 nan 0.000 0.448 368 S N 0.481 116.182 115.700 0.002 0.000 2.697 368 S HA 0.811 5.282 4.470 0.001 0.000 0.289 368 S C -1.607 172.986 174.600 -0.012 0.000 1.149 368 S CA -0.504 57.677 58.200 -0.031 0.000 0.850 368 S CB 1.664 64.867 63.200 0.004 0.000 1.151 368 S HN 0.481 nan 8.310 nan 0.000 0.491 369 I N 2.096 122.637 120.570 -0.048 0.000 2.466 369 I HA 0.389 4.559 4.170 0.001 0.000 0.289 369 I C -1.173 175.004 176.117 0.100 0.000 1.026 369 I CA -0.504 60.807 61.300 0.018 0.000 1.078 369 I CB 1.643 39.550 38.000 -0.155 0.000 1.249 369 I HN 0.561 nan 8.210 nan 0.000 0.429 370 F N 7.384 127.361 119.950 0.045 0.000 2.421 370 F HA 0.363 4.891 4.527 0.001 0.000 0.358 370 F C 0.147 175.980 175.800 0.054 0.000 1.115 370 F CA -0.439 57.588 58.000 0.045 0.000 1.160 370 F CB 0.763 39.797 39.000 0.056 0.000 1.123 370 F HN 0.095 nan 8.300 nan 0.000 0.508 371 V N 8.295 128.095 119.914 -0.190 0.000 2.425 371 V HA 0.060 4.181 4.120 0.001 0.000 0.276 371 V C 1.065 177.200 176.094 0.068 0.000 1.017 371 V CA 0.743 63.018 62.300 -0.042 0.000 1.062 371 V CB 0.216 31.983 31.823 -0.093 0.000 0.997 371 V HN 1.006 nan 8.190 nan 0.000 0.476 372 A N 6.349 129.303 122.820 0.223 0.000 2.123 372 A HA 0.153 4.473 4.320 0.001 0.000 0.214 372 A C 0.970 178.658 177.584 0.174 0.000 1.152 372 A CA 0.485 52.694 52.037 0.286 0.000 0.728 372 A CB 0.054 19.203 19.000 0.249 0.000 0.814 372 A HN 0.862 nan 8.150 nan 0.000 0.464 373 R N -0.691 119.877 120.500 0.114 0.000 2.707 373 R HA 0.416 4.757 4.340 0.001 0.000 0.272 373 R C -2.102 174.234 176.300 0.060 0.000 1.011 373 R CA -0.974 55.176 56.100 0.082 0.000 0.893 373 R CB 0.573 30.916 30.300 0.072 0.000 1.233 373 R HN -0.092 nan 8.270 nan 0.000 0.464 374 D N 2.443 122.873 120.400 0.050 0.000 2.493 374 D HA 0.103 4.744 4.640 0.001 0.000 0.240 374 D C -0.217 176.108 176.300 0.042 0.000 1.142 374 D CA 0.447 54.476 54.000 0.048 0.000 0.872 374 D CB 0.762 41.588 40.800 0.043 0.000 1.173 374 D HN 0.317 nan 8.370 nan 0.000 0.467 375 L N 2.591 123.857 121.223 0.070 0.000 2.276 375 L HA 0.233 4.574 4.340 0.001 0.000 0.286 375 L C 0.278 177.187 176.870 0.065 0.000 1.024 375 L CA -0.816 54.048 54.840 0.040 0.000 0.826 375 L CB 1.208 43.355 42.059 0.147 0.000 1.211 375 L HN 0.161 nan 8.230 nan 0.000 0.422 376 D N 2.722 123.075 120.400 -0.078 0.000 2.329 376 D HA 0.218 4.859 4.640 0.001 0.000 0.232 376 D C 0.041 176.257 176.300 -0.139 0.000 1.088 376 D CA -0.210 53.783 54.000 -0.012 0.000 0.835 376 D CB 0.996 41.781 40.800 -0.024 0.000 1.078 376 D HN 0.274 nan 8.370 nan 0.000 0.495 377 F N 1.672 121.644 119.950 0.037 0.000 2.693 377 F HA 0.085 4.613 4.527 0.001 0.000 0.303 377 F C 2.401 178.218 175.800 0.030 0.000 1.097 377 F CA -0.304 57.722 58.000 0.044 0.000 1.330 377 F CB 0.368 39.467 39.000 0.164 0.000 1.067 377 F HN 0.291 nan 8.300 nan 0.000 0.565 378 S N 0.339 116.124 115.700 0.141 0.000 2.392 378 S HA -0.216 4.255 4.470 0.001 0.000 0.232 378 S C 2.347 176.973 174.600 0.044 0.000 1.041 378 S CA 1.618 59.872 58.200 0.090 0.000 1.026 378 S CB -0.620 62.610 63.200 0.051 0.000 0.845 378 S HN 0.554 nan 8.310 nan 0.000 0.465 379 G N -0.703 108.094 108.800 -0.005 0.000 2.985 379 G HA2 0.202 4.163 3.960 0.001 0.000 0.209 379 G HA3 0.202 4.163 3.960 0.001 0.000 0.209 379 G C 0.937 175.796 174.900 -0.067 0.000 1.165 379 G CA 0.263 45.343 45.100 -0.034 0.000 0.776 379 G HN 0.434 nan 8.290 nan 0.000 0.541 380 V N -1.285 118.572 119.914 -0.094 0.000 3.137 380 V HA 0.348 4.469 4.120 0.001 0.000 0.236 380 V C -0.060 175.850 176.094 -0.306 0.000 1.260 380 V CA 0.262 62.407 62.300 -0.259 0.000 1.244 380 V CB 0.066 31.641 31.823 -0.414 0.000 1.016 380 V HN 0.146 nan 8.190 nan 0.000 0.477 381 Y N -0.247 120.111 120.300 0.096 0.000 2.509 381 Y HA 0.734 5.284 4.550 0.001 0.000 0.341 381 Y C 0.299 176.224 175.900 0.042 0.000 1.038 381 Y CA -0.732 57.404 58.100 0.059 0.000 1.089 381 Y CB 1.857 40.346 38.460 0.047 0.000 1.241 381 Y HN -0.046 nan 8.280 nan 0.000 0.468 382 T N 1.103 115.794 114.554 0.229 0.000 2.696 382 T HA 0.714 5.064 4.350 0.001 0.000 0.291 382 T C -2.072 172.676 174.700 0.079 0.000 1.095 382 T CA -0.507 61.667 62.100 0.123 0.000 1.026 382 T CB 0.898 69.816 68.868 0.083 0.000 1.390 382 T HN 0.291 nan 8.240 nan 0.000 0.513 383 L N 1.654 122.905 121.223 0.048 0.000 2.346 383 L HA 0.929 5.270 4.340 0.001 0.000 0.274 383 L C -0.295 176.586 176.870 0.019 0.000 1.007 383 L CA -0.522 54.331 54.840 0.023 0.000 0.818 383 L CB 1.319 43.387 42.059 0.016 0.000 1.284 383 L HN 0.908 nan 8.230 nan 0.000 0.424 384 A N 1.432 124.258 122.820 0.010 0.000 2.549 384 A HA 0.696 5.017 4.320 0.001 0.000 0.297 384 A C -1.642 175.943 177.584 0.002 0.000 1.061 384 A CA -0.818 51.225 52.037 0.009 0.000 0.690 384 A CB 1.056 20.063 19.000 0.012 0.000 1.287 384 A HN 0.717 nan 8.150 nan 0.000 0.402 385 D N 1.575 121.976 120.400 0.002 0.000 2.312 385 D HA 0.479 5.120 4.640 0.001 0.000 0.252 385 D C 0.006 176.306 176.300 -0.000 0.000 1.150 385 D CA -0.192 53.807 54.000 -0.001 0.000 0.870 385 D CB 0.568 41.368 40.800 -0.000 0.000 1.153 385 D HN 0.605 nan 8.370 nan 0.000 0.457 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.741 4.740 0.001 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