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 3gr0_1_B DATA FIRST_RESID 171 DATA SEQUENCE AELDSLLGQE KERFQVLPGR DKMLYVAAQN ERDTLWARQV LARGDYDKNA DATA SEQUENCE RVINENEENK RISIWLDTYY PQLAYYRIHF DEPRKPVFWL SRQRNTMSKK DATA SEQUENCE ELEVLSQKLR ALMPYADSVN ITLMDDVTAA GQAEAGLKQQ ALPYSRRNHK DATA SEQUENCE GGVTFVIQGA LDDVEILRAR QFVDSYYRTW GGRYVQFAIE LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.585 177.584 0.002 0.000 1.274 171 A CA 0.000 52.040 52.037 0.005 0.000 0.836 171 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 172 E N 0.496 120.695 120.200 -0.001 0.000 2.528 172 E HA 0.279 4.629 4.350 0.000 0.000 0.237 172 E C 0.582 177.175 176.600 -0.012 0.000 1.408 172 E CA 0.160 56.559 56.400 -0.001 0.000 1.571 172 E CB -0.917 28.784 29.700 0.002 0.000 1.395 172 E HN 0.516 nan 8.360 nan 0.000 0.438 173 L N -0.210 120.999 121.223 -0.023 0.000 2.552 173 L HA -0.043 4.297 4.340 0.000 0.000 0.227 173 L C 1.530 178.386 176.870 -0.022 0.000 1.146 173 L CA 0.385 55.201 54.840 -0.039 0.000 0.858 173 L CB 0.086 42.101 42.059 -0.074 0.000 0.969 173 L HN 0.206 nan 8.230 nan 0.000 0.451 174 D N -0.252 120.146 120.400 -0.002 0.000 2.117 174 D HA -0.185 4.455 4.640 0.000 0.000 0.197 174 D C 2.275 178.588 176.300 0.022 0.000 0.987 174 D CA 1.539 55.550 54.000 0.018 0.000 0.829 174 D CB 0.181 40.996 40.800 0.026 0.000 0.961 174 D HN 0.274 nan 8.370 nan 0.000 0.460 175 S N -0.770 114.938 115.700 0.013 0.000 2.507 175 S HA -0.057 4.413 4.470 0.000 0.000 0.235 175 S C 1.644 176.251 174.600 0.012 0.000 0.988 175 S CA 0.347 58.555 58.200 0.014 0.000 0.944 175 S CB -0.316 62.889 63.200 0.009 0.000 0.762 175 S HN 0.307 nan 8.310 nan 0.000 0.526 176 L N 0.809 122.035 121.223 0.005 0.000 2.791 176 L HA 0.322 4.662 4.340 0.000 0.000 0.239 176 L C 1.061 177.936 176.870 0.008 0.000 1.203 176 L CA -0.217 54.623 54.840 0.000 0.000 1.002 176 L CB 0.121 42.169 42.059 -0.018 0.000 1.295 176 L HN 0.216 nan 8.230 nan 0.000 0.504 177 L N 0.239 121.479 121.223 0.028 0.000 2.395 177 L HA 0.170 4.510 4.340 0.000 0.000 0.218 177 L C 1.704 178.618 176.870 0.073 0.000 1.130 177 L CA 1.398 56.272 54.840 0.057 0.000 0.826 177 L CB -1.427 40.692 42.059 0.100 0.000 0.941 177 L HN 0.442 nan 8.230 nan 0.000 0.451 178 G N 0.397 109.229 108.800 0.053 0.000 2.556 178 G HA2 -0.395 3.565 3.960 0.000 0.000 0.283 178 G HA3 -0.395 3.565 3.960 0.000 0.000 0.283 178 G C 0.864 175.798 174.900 0.057 0.000 1.177 178 G CA 0.431 45.561 45.100 0.050 0.000 0.978 178 G HN 0.361 nan 8.290 nan 0.000 0.554 179 Q N 0.744 120.578 119.800 0.057 0.000 2.364 179 Q HA -0.011 4.329 4.340 0.000 0.000 0.207 179 Q C 1.491 177.531 176.000 0.066 0.000 0.970 179 Q CA 1.966 57.797 55.803 0.046 0.000 0.888 179 Q CB -0.051 28.706 28.738 0.031 0.000 0.951 179 Q HN 0.729 nan 8.270 nan 0.000 0.469 180 E N 1.518 121.793 120.200 0.125 0.000 2.476 180 E HA -0.036 4.314 4.350 0.000 0.000 0.191 180 E C 1.639 178.372 176.600 0.221 0.000 1.064 180 E CA 0.209 56.746 56.400 0.228 0.000 0.866 180 E CB 0.099 30.038 29.700 0.398 0.000 0.952 180 E HN 0.481 nan 8.360 nan 0.000 0.492 181 K N 1.645 122.119 120.400 0.123 0.000 2.209 181 K HA -0.188 4.132 4.320 0.000 0.000 0.204 181 K C 1.186 177.821 176.600 0.058 0.000 1.048 181 K CA 1.292 57.636 56.287 0.095 0.000 0.940 181 K CB -0.054 32.481 32.500 0.058 0.000 0.729 181 K HN 0.267 nan 8.250 nan 0.000 0.451 182 E N 0.273 120.486 120.200 0.021 0.000 2.442 182 E HA 0.008 4.358 4.350 0.000 0.000 0.195 182 E C 1.670 178.213 176.600 -0.094 0.000 1.030 182 E CA 0.019 56.403 56.400 -0.027 0.000 0.869 182 E CB 0.042 29.722 29.700 -0.033 0.000 0.857 182 E HN 0.304 nan 8.360 nan 0.000 0.505 183 R N -0.314 120.097 120.500 -0.149 0.000 2.254 183 R HA 0.240 4.580 4.340 0.000 0.000 0.193 183 R C -0.253 175.634 176.300 -0.690 0.000 0.929 183 R CA 0.290 56.108 56.100 -0.470 0.000 1.038 183 R CB 0.502 30.407 30.300 -0.657 0.000 1.009 183 R HN 0.025 nan 8.270 nan 0.000 0.512 184 F N -0.223 119.739 119.950 0.021 0.000 2.588 184 F HA 0.423 4.950 4.527 0.000 0.000 0.314 184 F C -0.330 175.476 175.800 0.009 0.000 1.069 184 F CA -0.907 57.106 58.000 0.022 0.000 0.931 184 F CB 1.971 41.003 39.000 0.054 0.000 1.260 184 F HN -0.321 nan 8.300 nan 0.000 0.465 185 Q N 1.462 121.380 119.800 0.197 0.000 2.304 185 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 185 Q C -1.703 174.350 176.000 0.088 0.000 1.035 185 Q CA -0.748 55.119 55.803 0.106 0.000 0.781 185 Q CB 2.647 31.420 28.738 0.059 0.000 1.261 185 Q HN 0.552 nan 8.270 nan 0.000 0.444 186 V N 5.318 125.270 119.914 0.063 0.000 2.432 186 V HA 0.416 4.536 4.120 0.000 0.000 0.275 186 V C -0.223 175.903 176.094 0.055 0.000 1.043 186 V CA -0.328 61.996 62.300 0.039 0.000 0.925 186 V CB 0.786 32.611 31.823 0.004 0.000 0.985 186 V HN 0.635 nan 8.190 nan 0.000 0.466 187 L N 7.218 128.493 121.223 0.087 0.000 2.362 187 L HA 0.611 4.951 4.340 0.000 0.000 0.271 187 L C -2.517 174.459 176.870 0.176 0.000 1.002 187 L CA -1.933 52.982 54.840 0.125 0.000 0.818 187 L CB 2.775 44.922 42.059 0.148 0.000 1.298 187 L HN 0.400 nan 8.230 nan 0.000 0.420 188 P HA 0.237 nan 4.420 nan 0.000 0.282 188 P C -0.518 176.915 177.300 0.222 0.000 1.249 188 P CA -0.213 62.977 63.100 0.150 0.000 0.806 188 P CB 1.491 33.240 31.700 0.082 0.000 0.984 189 G N 1.730 110.694 108.800 0.273 0.000 2.400 189 G HA2 0.257 4.217 3.960 0.000 0.000 0.333 189 G HA3 0.257 4.217 3.960 0.000 0.000 0.333 189 G C 0.751 175.729 174.900 0.130 0.000 1.143 189 G CA -0.737 44.531 45.100 0.281 0.000 0.914 189 G HN 0.331 nan 8.290 nan 0.000 0.480 190 R N 0.010 120.545 120.500 0.058 0.000 2.241 190 R HA -0.086 4.254 4.340 0.000 0.000 0.224 190 R C 1.165 177.486 176.300 0.034 0.000 1.101 190 R CA 1.420 57.533 56.100 0.021 0.000 0.995 190 R CB 0.220 30.504 30.300 -0.026 0.000 0.870 190 R HN 0.693 nan 8.270 nan 0.000 0.463 191 D N -0.644 119.801 120.400 0.074 0.000 2.328 191 D HA -0.009 4.631 4.640 0.000 0.000 0.226 191 D C 0.196 176.531 176.300 0.059 0.000 1.066 191 D CA -0.057 53.983 54.000 0.067 0.000 0.861 191 D CB 0.292 41.151 40.800 0.097 0.000 0.912 191 D HN -0.202 nan 8.370 nan 0.000 0.521 192 K N -1.447 118.990 120.400 0.063 0.000 3.500 192 K HA -0.146 4.174 4.320 0.000 0.000 0.313 192 K C -0.098 176.514 176.600 0.019 0.000 1.338 192 K CA 0.747 57.056 56.287 0.037 0.000 0.963 192 K CB -1.983 30.527 32.500 0.017 0.000 1.267 192 K HN 0.386 nan 8.250 nan 0.000 0.448 193 M N 0.267 119.885 119.600 0.030 0.000 2.368 193 M HA 0.372 4.852 4.480 0.000 0.000 0.311 193 M C 0.342 176.572 176.300 -0.117 0.000 1.168 193 M CA -0.732 54.513 55.300 -0.092 0.000 1.044 193 M CB 0.771 33.247 32.600 -0.207 0.000 1.506 193 M HN -0.037 nan 8.290 nan 0.000 0.475 194 L N 1.057 122.134 121.223 -0.244 0.000 2.322 194 L HA 0.422 4.762 4.340 0.000 0.000 0.279 194 L C -1.388 175.240 176.870 -0.404 0.000 1.036 194 L CA -0.600 54.134 54.840 -0.177 0.000 0.807 194 L CB 0.785 42.762 42.059 -0.136 0.000 1.226 194 L HN 0.474 nan 8.230 nan 0.000 0.433 195 Y N 1.672 121.958 120.300 -0.024 0.000 2.328 195 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 195 Y C -0.168 175.679 175.900 -0.088 0.000 0.966 195 Y CA -0.785 57.274 58.100 -0.068 0.000 1.136 195 Y CB 1.899 40.303 38.460 -0.092 0.000 1.170 195 Y HN 0.141 nan 8.280 nan 0.000 0.470 196 V N 4.143 124.056 119.914 -0.002 0.000 2.333 196 V HA 0.557 4.677 4.120 0.000 0.000 0.274 196 V C 0.135 176.256 176.094 0.044 0.000 1.028 196 V CA -0.862 61.445 62.300 0.012 0.000 0.851 196 V CB 0.738 32.525 31.823 -0.059 0.000 1.000 196 V HN 0.869 nan 8.190 nan 0.000 0.456 197 A N 4.813 127.661 122.820 0.046 0.000 2.309 197 A HA 0.830 5.150 4.320 0.000 0.000 0.290 197 A C 0.369 178.009 177.584 0.093 0.000 1.206 197 A CA 0.026 52.051 52.037 -0.019 0.000 0.850 197 A CB 0.546 19.494 19.000 -0.087 0.000 1.118 197 A HN 1.158 nan 8.150 nan 0.000 0.523 198 A N 1.885 124.737 122.820 0.053 0.000 2.322 198 A HA 0.637 4.957 4.320 0.000 0.000 0.327 198 A C 0.411 177.941 177.584 -0.090 0.000 1.134 198 A CA -0.544 51.509 52.037 0.027 0.000 0.831 198 A CB 1.009 20.127 19.000 0.197 0.000 1.288 198 A HN 0.834 nan 8.150 nan 0.000 0.472 199 Q N -0.392 119.316 119.800 -0.154 0.000 2.396 199 Q HA 0.101 4.442 4.340 0.000 0.000 0.209 199 Q C -0.303 175.648 176.000 -0.082 0.000 0.906 199 Q CA 0.620 56.348 55.803 -0.125 0.000 0.927 199 Q CB 0.262 28.905 28.738 -0.159 0.000 1.069 199 Q HN 0.864 nan 8.270 nan 0.000 0.523 200 N N -1.992 116.671 118.700 -0.063 0.000 3.277 200 N HA -0.060 4.680 4.740 0.000 0.000 0.278 200 N C 0.074 175.590 175.510 0.009 0.000 1.544 200 N CA -0.529 52.505 53.050 -0.028 0.000 0.869 200 N CB 0.312 38.778 38.487 -0.034 0.000 1.584 200 N HN -0.070 nan 8.380 nan 0.000 0.564 201 E N 0.292 120.503 120.200 0.019 0.000 2.047 201 E HA -0.097 4.253 4.350 0.000 0.000 0.191 201 E C 1.024 177.666 176.600 0.071 0.000 0.987 201 E CA 0.832 57.256 56.400 0.040 0.000 0.799 201 E CB -0.037 29.681 29.700 0.031 0.000 0.752 201 E HN 0.520 nan 8.360 nan 0.000 0.449 202 R N 0.635 121.173 120.500 0.065 0.000 2.083 202 R HA -0.137 4.203 4.340 0.000 0.000 0.237 202 R C 2.086 178.497 176.300 0.185 0.000 1.137 202 R CA 1.691 57.848 56.100 0.095 0.000 0.951 202 R CB -0.395 29.933 30.300 0.046 0.000 0.851 202 R HN 0.279 nan 8.270 nan 0.000 0.434 203 D N -0.038 120.469 120.400 0.178 0.000 2.117 203 D HA -0.103 4.537 4.640 0.000 0.000 0.197 203 D C 1.863 178.441 176.300 0.464 0.000 0.987 203 D CA 1.460 55.686 54.000 0.377 0.000 0.829 203 D CB -0.361 40.522 40.800 0.137 0.000 0.961 203 D HN 0.176 nan 8.370 nan 0.000 0.460 204 T N 1.110 115.821 114.554 0.261 0.000 2.708 204 T HA -0.147 4.203 4.350 0.000 0.000 0.266 204 T C 1.951 176.741 174.700 0.150 0.000 1.037 204 T CA 0.742 62.956 62.100 0.188 0.000 1.146 204 T CB -0.400 68.525 68.868 0.095 0.000 0.865 204 T HN 0.057 nan 8.240 nan 0.000 0.435 205 L N -0.103 121.208 121.223 0.147 0.000 2.017 205 L HA 0.001 4.341 4.340 0.000 0.000 0.208 205 L C 2.164 179.116 176.870 0.137 0.000 1.073 205 L CA 1.692 56.600 54.840 0.114 0.000 0.745 205 L CB -0.727 41.396 42.059 0.108 0.000 0.894 205 L HN 0.450 nan 8.230 nan 0.000 0.432 206 W N 0.465 121.793 121.300 0.046 0.000 2.335 206 W HA -0.230 4.430 4.660 0.000 0.000 0.311 206 W C 2.395 178.904 176.519 -0.015 0.000 1.213 206 W CA 2.670 60.035 57.345 0.033 0.000 1.274 206 W CB -0.573 28.932 29.460 0.075 0.000 1.148 206 W HN 0.269 nan 8.180 nan 0.000 0.498 207 A N 0.693 123.506 122.820 -0.012 0.000 1.940 207 A HA -0.219 4.101 4.320 0.000 0.000 0.219 207 A C 2.029 179.423 177.584 -0.316 0.000 1.176 207 A CA 1.964 53.790 52.037 -0.352 0.000 0.631 207 A CB -0.794 18.083 19.000 -0.206 0.000 0.814 207 A HN 0.438 nan 8.150 nan 0.000 0.446 208 R N -0.785 119.620 120.500 -0.158 0.000 2.092 208 R HA -0.120 4.220 4.340 0.000 0.000 0.231 208 R C 2.402 178.607 176.300 -0.158 0.000 1.119 208 R CA 1.556 57.581 56.100 -0.125 0.000 0.970 208 R CB -0.276 29.991 30.300 -0.056 0.000 0.864 208 R HN 0.699 nan 8.270 nan 0.000 0.440 209 Q N -0.028 119.656 119.800 -0.194 0.000 2.172 209 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 209 Q C 2.167 178.005 176.000 -0.270 0.000 0.964 209 Q CA 1.137 56.822 55.803 -0.196 0.000 0.855 209 Q CB 0.109 28.753 28.738 -0.157 0.000 0.918 209 Q HN 0.143 nan 8.270 nan 0.000 0.444 210 V N 1.198 120.848 119.914 -0.441 0.000 2.295 210 V HA -0.266 3.854 4.120 0.000 0.000 0.246 210 V C 2.176 178.146 176.094 -0.207 0.000 1.049 210 V CA 1.585 63.633 62.300 -0.420 0.000 1.024 210 V CB -0.532 30.874 31.823 -0.695 0.000 0.648 210 V HN 0.351 nan 8.190 nan 0.000 0.447 211 L N 0.003 121.124 121.223 -0.171 0.000 2.017 211 L HA -0.167 4.173 4.340 0.000 0.000 0.208 211 L C 2.785 179.603 176.870 -0.088 0.000 1.073 211 L CA 1.632 56.455 54.840 -0.028 0.000 0.745 211 L CB -0.935 41.092 42.059 -0.053 0.000 0.894 211 L HN 0.367 nan 8.230 nan 0.000 0.432 212 A N 0.240 122.988 122.820 -0.120 0.000 1.851 212 A HA -0.230 4.090 4.320 0.000 0.000 0.216 212 A C 2.403 179.896 177.584 -0.151 0.000 1.195 212 A CA 1.682 53.647 52.037 -0.121 0.000 0.622 212 A CB -0.601 18.339 19.000 -0.099 0.000 0.831 212 A HN 0.301 nan 8.150 nan 0.000 0.444 213 R N -1.147 119.262 120.500 -0.151 0.000 2.103 213 R HA -0.154 4.186 4.340 0.000 0.000 0.242 213 R C 2.135 178.311 176.300 -0.208 0.000 1.142 213 R CA 1.336 57.346 56.100 -0.150 0.000 0.960 213 R CB -0.652 29.571 30.300 -0.129 0.000 0.858 213 R HN 0.545 nan 8.270 nan 0.000 0.439 214 G N 0.251 108.884 108.800 -0.278 0.000 2.920 214 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 214 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 214 G C -0.275 174.066 174.900 -0.931 0.000 1.159 214 G CA -0.026 44.743 45.100 -0.551 0.000 0.784 214 G HN 0.228 nan 8.290 nan 0.000 0.535 215 D N -1.473 118.601 120.400 -0.543 0.000 2.723 215 D HA -0.168 4.472 4.640 0.000 0.000 0.236 215 D C 0.027 176.061 176.300 -0.442 0.000 1.138 215 D CA 0.765 54.517 54.000 -0.412 0.000 0.676 215 D CB -1.683 38.928 40.800 -0.315 0.000 1.069 215 D HN 0.680 nan 8.370 nan 0.000 0.430 216 Y N -0.664 119.580 120.300 -0.094 0.000 2.524 216 Y HA 0.124 4.674 4.550 0.000 0.000 0.266 216 Y C 1.852 177.689 175.900 -0.105 0.000 1.180 216 Y CA -0.620 57.420 58.100 -0.100 0.000 1.244 216 Y CB 0.425 38.815 38.460 -0.116 0.000 1.125 216 Y HN -0.069 nan 8.280 nan 0.000 0.524 217 D N 1.256 121.645 120.400 -0.019 0.000 2.239 217 D HA -0.188 4.452 4.640 0.000 0.000 0.202 217 D C 1.093 177.371 176.300 -0.037 0.000 0.993 217 D CA 1.578 55.554 54.000 -0.040 0.000 0.874 217 D CB 0.128 40.893 40.800 -0.058 0.000 0.922 217 D HN 0.477 nan 8.370 nan 0.000 0.464 218 K N -0.769 119.616 120.400 -0.026 0.000 2.402 218 K HA 0.087 4.407 4.320 0.000 0.000 0.204 218 K C 1.060 177.638 176.600 -0.036 0.000 1.056 218 K CA -0.150 56.119 56.287 -0.031 0.000 1.069 218 K CB 0.809 33.295 32.500 -0.024 0.000 0.888 218 K HN -0.135 nan 8.250 nan 0.000 0.546 219 N N 0.715 119.392 118.700 -0.037 0.000 2.239 219 N HA 0.149 4.889 4.740 0.000 0.000 0.208 219 N C -1.063 174.366 175.510 -0.134 0.000 1.200 219 N CA 0.069 53.082 53.050 -0.061 0.000 0.895 219 N CB 1.195 39.670 38.487 -0.020 0.000 1.085 219 N HN 0.106 nan 8.380 nan 0.000 0.500 220 A N 0.306 123.040 122.820 -0.143 0.000 2.393 220 A HA 0.759 5.080 4.320 0.000 0.000 0.306 220 A C -0.689 176.755 177.584 -0.233 0.000 1.050 220 A CA -0.624 51.278 52.037 -0.225 0.000 0.724 220 A CB 1.458 20.356 19.000 -0.170 0.000 1.248 220 A HN 0.157 nan 8.150 nan 0.000 0.424 221 R N 0.707 120.991 120.500 -0.360 0.000 2.778 221 R HA 0.677 5.017 4.340 0.000 0.000 0.277 221 R C -1.271 174.947 176.300 -0.137 0.000 0.977 221 R CA -0.746 55.215 56.100 -0.230 0.000 0.950 221 R CB 2.364 32.523 30.300 -0.234 0.000 1.165 221 R HN 0.468 nan 8.270 nan 0.000 0.474 222 V N 4.554 124.434 119.914 -0.058 0.000 2.435 222 V HA 0.462 4.582 4.120 0.000 0.000 0.290 222 V C 0.124 176.214 176.094 -0.007 0.000 1.030 222 V CA -0.640 61.646 62.300 -0.023 0.000 0.881 222 V CB 1.360 33.174 31.823 -0.015 0.000 0.983 222 V HN 0.610 nan 8.190 nan 0.000 0.445 223 I N 2.629 123.174 120.570 -0.041 0.000 2.693 223 I HA 0.872 5.042 4.170 0.000 0.000 0.303 223 I C -0.665 175.354 176.117 -0.164 0.000 1.025 223 I CA -0.709 60.513 61.300 -0.130 0.000 1.086 223 I CB 2.433 40.253 38.000 -0.301 0.000 1.268 223 I HN 0.731 nan 8.210 nan 0.000 0.440 224 N N 0.978 119.556 118.700 -0.204 0.000 2.610 224 N HA 0.232 4.973 4.740 0.000 0.000 0.264 224 N C 0.007 175.323 175.510 -0.323 0.000 1.348 224 N CA -0.913 52.005 53.050 -0.220 0.000 0.819 224 N CB 1.557 39.984 38.487 -0.099 0.000 1.521 224 N HN 0.788 nan 8.380 nan 0.000 0.497 225 E N 0.219 120.234 120.200 -0.310 0.000 2.085 225 E HA -0.287 4.063 4.350 0.000 0.000 0.194 225 E C 0.862 177.416 176.600 -0.077 0.000 0.994 225 E CA 1.358 57.604 56.400 -0.256 0.000 0.801 225 E CB -0.074 29.624 29.700 -0.003 0.000 0.743 225 E HN 0.580 nan 8.360 nan 0.000 0.453 226 N N 0.304 118.974 118.700 -0.050 0.000 2.025 226 N HA -0.190 4.550 4.740 0.000 0.000 0.194 226 N C 1.743 177.256 175.510 0.006 0.000 1.044 226 N CA 1.535 54.583 53.050 -0.005 0.000 0.851 226 N CB -0.092 38.394 38.487 -0.001 0.000 1.036 226 N HN 0.295 nan 8.380 nan 0.000 0.422 227 E N 0.596 120.786 120.200 -0.017 0.000 2.085 227 E HA -0.167 4.183 4.350 0.000 0.000 0.194 227 E C 1.737 178.340 176.600 0.006 0.000 0.994 227 E CA 0.794 57.194 56.400 -0.001 0.000 0.801 227 E CB -0.007 29.685 29.700 -0.014 0.000 0.743 227 E HN 0.330 nan 8.360 nan 0.000 0.453 228 E N 0.722 120.893 120.200 -0.049 0.000 2.110 228 E HA -0.131 4.219 4.350 0.000 0.000 0.193 228 E C 1.803 178.474 176.600 0.118 0.000 0.988 228 E CA 0.511 56.910 56.400 -0.001 0.000 0.804 228 E CB -0.256 29.344 29.700 -0.166 0.000 0.745 228 E HN 0.274 nan 8.360 nan 0.000 0.458 229 N N 1.030 119.814 118.700 0.141 0.000 2.084 229 N HA -0.133 4.607 4.740 0.000 0.000 0.190 229 N C 1.706 177.308 175.510 0.154 0.000 1.030 229 N CA 1.024 54.177 53.050 0.172 0.000 0.849 229 N CB -0.052 38.527 38.487 0.154 0.000 1.012 229 N HN 0.216 nan 8.380 nan 0.000 0.423 230 K N 0.919 121.389 120.400 0.116 0.000 2.063 230 K HA -0.139 4.181 4.320 0.000 0.000 0.208 230 K C 2.180 178.855 176.600 0.125 0.000 1.048 230 K CA 0.921 57.277 56.287 0.115 0.000 0.928 230 K CB -0.136 32.413 32.500 0.081 0.000 0.713 230 K HN 0.148 nan 8.250 nan 0.000 0.442 231 R N 0.900 121.465 120.500 0.107 0.000 2.081 231 R HA -0.113 4.227 4.340 0.000 0.000 0.235 231 R C 2.124 178.509 176.300 0.143 0.000 1.131 231 R CA 1.212 57.379 56.100 0.112 0.000 0.960 231 R CB -0.020 30.330 30.300 0.082 0.000 0.856 231 R HN 0.068 nan 8.270 nan 0.000 0.436 232 I N 0.794 121.433 120.570 0.116 0.000 2.315 232 I HA -0.161 4.009 4.170 0.000 0.000 0.248 232 I C 2.209 178.448 176.117 0.204 0.000 1.117 232 I CA 1.169 62.529 61.300 0.101 0.000 1.404 232 I CB -1.227 36.747 38.000 -0.042 0.000 1.071 232 I HN 0.134 nan 8.210 nan 0.000 0.419 233 S N 1.048 116.881 115.700 0.222 0.000 2.370 233 S HA -0.134 4.336 4.470 0.000 0.000 0.226 233 S C 2.042 176.800 174.600 0.263 0.000 1.033 233 S CA 1.033 59.413 58.200 0.300 0.000 1.011 233 S CB -0.151 63.243 63.200 0.323 0.000 0.852 233 S HN 0.263 nan 8.310 nan 0.000 0.457 234 I N -0.036 120.667 120.570 0.222 0.000 2.163 234 I HA -0.192 3.978 4.170 0.000 0.000 0.243 234 I C 2.103 178.361 176.117 0.236 0.000 1.085 234 I CA 1.196 62.612 61.300 0.193 0.000 1.347 234 I CB -1.453 36.647 38.000 0.168 0.000 1.044 234 I HN 0.486 nan 8.210 nan 0.000 0.408 235 W N 1.742 123.118 121.300 0.127 0.000 2.358 235 W HA -0.174 4.487 4.660 0.000 0.000 0.303 235 W C 2.464 179.140 176.519 0.261 0.000 1.208 235 W CA 1.380 58.848 57.345 0.205 0.000 1.274 235 W CB -0.373 29.178 29.460 0.152 0.000 1.138 235 W HN -0.006 nan 8.180 nan 0.000 0.515 236 L N 0.298 121.749 121.223 0.381 0.000 2.131 236 L HA -0.226 4.114 4.340 0.000 0.000 0.210 236 L C 2.142 179.090 176.870 0.130 0.000 1.092 236 L CA 1.463 56.455 54.840 0.252 0.000 0.759 236 L CB -0.922 41.280 42.059 0.239 0.000 0.903 236 L HN -0.104 nan 8.230 nan 0.000 0.435 237 D N -0.469 120.002 120.400 0.119 0.000 2.158 237 D HA -0.164 4.477 4.640 0.000 0.000 0.197 237 D C 2.125 178.367 176.300 -0.096 0.000 0.995 237 D CA 1.738 55.766 54.000 0.048 0.000 0.846 237 D CB -0.080 40.751 40.800 0.051 0.000 0.941 237 D HN 0.294 nan 8.370 nan 0.000 0.456 238 T N -0.839 113.566 114.554 -0.248 0.000 2.814 238 T HA -0.046 4.304 4.350 0.000 0.000 0.254 238 T C 1.727 176.002 174.700 -0.708 0.000 1.037 238 T CA 0.661 62.440 62.100 -0.536 0.000 1.143 238 T CB -0.267 68.127 68.868 -0.789 0.000 0.866 238 T HN 0.206 nan 8.240 nan 0.000 0.431 239 Y N -0.992 119.001 120.300 -0.512 0.000 2.476 239 Y HA 0.255 4.805 4.550 0.000 0.000 0.283 239 Y C 0.386 175.956 175.900 -0.550 0.000 1.109 239 Y CA 0.108 57.829 58.100 -0.633 0.000 1.246 239 Y CB 0.351 38.118 38.460 -1.155 0.000 1.068 239 Y HN 0.192 nan 8.280 nan 0.000 0.552 240 Y N 0.191 120.420 120.300 -0.119 0.000 2.477 240 Y HA 0.271 4.821 4.550 0.000 0.000 0.340 240 Y C -1.884 174.040 175.900 0.041 0.000 0.987 240 Y CA -2.421 55.682 58.100 0.005 0.000 1.127 240 Y CB 0.556 39.064 38.460 0.080 0.000 1.139 240 Y HN -0.053 nan 8.280 nan 0.000 0.637 241 P HA -0.197 nan 4.420 nan 0.000 0.218 241 P C 0.713 178.078 177.300 0.108 0.000 1.148 241 P CA 1.557 64.695 63.100 0.063 0.000 0.822 241 P CB 0.534 32.224 31.700 -0.017 0.000 0.784 242 Q N -0.849 119.017 119.800 0.109 0.000 2.280 242 Q HA 0.149 4.489 4.340 0.000 0.000 0.201 242 Q C 0.677 176.766 176.000 0.149 0.000 0.890 242 Q CA -0.577 55.288 55.803 0.103 0.000 0.947 242 Q CB -0.506 28.272 28.738 0.066 0.000 1.081 242 Q HN 0.258 nan 8.270 nan 0.000 0.502 243 L N 1.716 123.083 121.223 0.239 0.000 2.499 243 L HA 0.173 4.513 4.340 0.000 0.000 0.273 243 L C -0.284 176.752 176.870 0.277 0.000 1.195 243 L CA 0.010 55.028 54.840 0.297 0.000 0.882 243 L CB 0.565 42.858 42.059 0.389 0.000 1.133 243 L HN 0.085 nan 8.230 nan 0.000 0.483 244 A N 6.655 129.564 122.820 0.149 0.000 2.366 244 A HA 0.552 4.872 4.320 0.000 0.000 0.322 244 A C -1.023 176.542 177.584 -0.032 0.000 1.397 244 A CA -0.360 51.670 52.037 -0.010 0.000 0.984 244 A CB -0.464 18.488 19.000 -0.079 0.000 1.149 244 A HN 0.786 nan 8.150 nan 0.000 0.540 245 Y N -0.069 120.103 120.300 -0.214 0.000 2.644 245 Y HA 0.737 5.287 4.550 0.000 0.000 0.338 245 Y C -0.406 175.331 175.900 -0.272 0.000 1.119 245 Y CA -1.170 56.765 58.100 -0.275 0.000 1.060 245 Y CB 0.722 39.041 38.460 -0.234 0.000 1.294 245 Y HN 0.304 nan 8.280 nan 0.000 0.472 246 Y N 0.502 120.928 120.300 0.210 0.000 2.488 246 Y HA 0.555 5.105 4.550 0.000 0.000 0.262 246 Y C 0.741 176.812 175.900 0.285 0.000 1.108 246 Y CA 0.263 58.531 58.100 0.280 0.000 1.299 246 Y CB 0.427 39.206 38.460 0.533 0.000 1.231 246 Y HN 0.636 nan 8.280 nan 0.000 0.507 247 R N -0.734 120.047 120.500 0.469 0.000 2.728 247 R HA 0.459 4.799 4.340 0.000 0.000 0.274 247 R C -2.283 174.053 176.300 0.061 0.000 1.032 247 R CA -0.560 55.661 56.100 0.201 0.000 0.866 247 R CB 1.066 31.291 30.300 -0.124 0.000 1.263 247 R HN 0.076 nan 8.270 nan 0.000 0.475 248 I N 2.706 123.241 120.570 -0.058 0.000 2.354 248 I HA 0.389 4.559 4.170 0.000 0.000 0.292 248 I C -0.176 175.553 176.117 -0.647 0.000 0.989 248 I CA -0.722 60.447 61.300 -0.219 0.000 1.188 248 I CB 1.384 39.255 38.000 -0.215 0.000 1.342 248 I HN 0.360 nan 8.210 nan 0.000 0.457 249 H N 5.780 124.524 119.070 -0.545 0.000 2.499 249 H HA 0.370 4.926 4.556 0.000 0.000 0.340 249 H C -0.764 174.238 175.328 -0.543 0.000 1.148 249 H CA -0.396 55.376 56.048 -0.459 0.000 1.215 249 H CB 2.081 31.555 29.762 -0.480 0.000 1.529 249 H HN 0.511 nan 8.280 nan 0.000 0.510 250 F N 0.374 120.342 119.950 0.030 0.000 2.835 250 F HA 0.109 4.636 4.527 0.000 0.000 0.342 250 F C 1.265 177.076 175.800 0.018 0.000 1.202 250 F CA -0.492 57.523 58.000 0.024 0.000 1.240 250 F CB 0.495 39.496 39.000 0.001 0.000 1.005 250 F HN 0.415 nan 8.300 nan 0.000 0.507 251 D N 1.237 121.716 120.400 0.132 0.000 2.149 251 D HA -0.183 4.457 4.640 0.000 0.000 0.194 251 D C 0.589 176.933 176.300 0.074 0.000 1.001 251 D CA 1.408 55.454 54.000 0.077 0.000 0.849 251 D CB -0.036 40.782 40.800 0.031 0.000 0.939 251 D HN 0.522 nan 8.370 nan 0.000 0.449 252 E N 1.027 121.274 120.200 0.079 0.000 2.173 252 E HA 0.198 4.548 4.350 0.000 0.000 0.249 252 E C -2.154 174.525 176.600 0.133 0.000 0.923 252 E CA -1.784 54.664 56.400 0.081 0.000 0.754 252 E CB 1.657 31.388 29.700 0.052 0.000 1.177 252 E HN -0.007 nan 8.360 nan 0.000 0.430 253 P HA -0.178 nan 4.420 nan 0.000 0.219 253 P C 0.903 178.383 177.300 0.300 0.000 1.146 253 P CA 0.965 64.233 63.100 0.280 0.000 0.808 253 P CB 0.176 31.955 31.700 0.132 0.000 0.779 254 R N -0.237 120.371 120.500 0.181 0.000 2.235 254 R HA 0.056 4.396 4.340 0.000 0.000 0.213 254 R C 1.471 177.818 176.300 0.078 0.000 1.059 254 R CA 0.605 56.789 56.100 0.140 0.000 0.997 254 R CB -0.118 30.234 30.300 0.087 0.000 0.884 254 R HN 0.139 nan 8.270 nan 0.000 0.462 255 K N 1.155 121.598 120.400 0.073 0.000 2.827 255 K HA 0.237 4.557 4.320 0.000 0.000 0.186 255 K C -2.694 173.904 176.600 -0.004 0.000 1.093 255 K CA -1.996 54.303 56.287 0.020 0.000 0.993 255 K CB 1.197 33.706 32.500 0.015 0.000 1.199 255 K HN -0.186 nan 8.250 nan 0.000 0.598 256 P HA 0.034 nan 4.420 nan 0.000 0.272 256 P C -0.615 176.594 177.300 -0.151 0.000 1.230 256 P CA -0.395 62.568 63.100 -0.228 0.000 0.788 256 P CB 1.055 32.482 31.700 -0.454 0.000 0.949 257 V N 3.002 122.831 119.914 -0.142 0.000 2.409 257 V HA 0.295 4.415 4.120 0.000 0.000 0.291 257 V C -0.452 175.726 176.094 0.140 0.000 1.020 257 V CA -0.442 61.888 62.300 0.050 0.000 0.848 257 V CB 0.981 32.889 31.823 0.141 0.000 0.990 257 V HN 0.373 nan 8.190 nan 0.000 0.430 258 F N 5.464 125.434 119.950 0.034 0.000 2.361 258 F HA 0.572 5.099 4.527 0.000 0.000 0.364 258 F C -0.672 175.314 175.800 0.311 0.000 1.120 258 F CA -1.804 56.238 58.000 0.070 0.000 1.102 258 F CB 0.778 39.760 39.000 -0.030 0.000 1.183 258 F HN 0.469 nan 8.300 nan 0.000 0.476 259 W N 8.019 129.258 121.300 -0.101 0.000 2.388 259 W HA 0.416 5.076 4.660 -0.000 0.000 0.308 259 W C -0.809 175.582 176.519 -0.213 0.000 1.263 259 W CA -0.782 56.513 57.345 -0.083 0.000 1.286 259 W CB 0.442 29.943 29.460 0.068 0.000 1.294 259 W HN 0.249 nan 8.180 nan 0.000 0.493 260 L N 2.370 123.588 121.223 -0.008 0.000 2.332 260 L HA 0.428 4.768 4.340 0.000 0.000 0.269 260 L C 0.535 177.480 176.870 0.124 0.000 1.016 260 L CA -0.687 54.117 54.840 -0.060 0.000 0.809 260 L CB 1.760 43.735 42.059 -0.141 0.000 1.280 260 L HN 0.248 nan 8.230 nan 0.000 0.447 261 S N 1.544 117.254 115.700 0.016 0.000 2.510 261 S HA 0.158 4.628 4.470 0.000 0.000 0.279 261 S C 1.295 175.904 174.600 0.015 0.000 1.284 261 S CA -0.027 58.192 58.200 0.033 0.000 1.059 261 S CB 0.250 63.341 63.200 -0.180 0.000 0.901 261 S HN 0.663 nan 8.310 nan 0.000 0.491 262 R N 3.065 123.585 120.500 0.033 0.000 2.062 262 R HA -0.106 4.235 4.340 0.000 0.000 0.231 262 R C 1.964 178.257 176.300 -0.012 0.000 1.136 262 R CA 1.926 58.026 56.100 -0.001 0.000 0.948 262 R CB -0.294 30.002 30.300 -0.007 0.000 0.845 262 R HN 0.705 nan 8.270 nan 0.000 0.430 263 Q N -0.310 119.476 119.800 -0.023 0.000 2.167 263 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 263 Q C 1.555 177.536 176.000 -0.032 0.000 0.970 263 Q CA 1.519 57.304 55.803 -0.029 0.000 0.855 263 Q CB 0.177 28.891 28.738 -0.039 0.000 0.911 263 Q HN 0.229 nan 8.270 nan 0.000 0.438 264 R N -0.208 120.262 120.500 -0.050 0.000 2.397 264 R HA 0.160 4.501 4.340 0.000 0.000 0.241 264 R C -0.179 176.112 176.300 -0.015 0.000 0.914 264 R CA -0.228 55.847 56.100 -0.043 0.000 1.071 264 R CB 0.178 30.428 30.300 -0.083 0.000 1.116 264 R HN 0.114 nan 8.270 nan 0.000 0.524 265 N N 0.787 119.482 118.700 -0.008 0.000 2.497 265 N HA -0.042 4.698 4.740 0.000 0.000 0.268 265 N C 0.705 176.229 175.510 0.023 0.000 1.171 265 N CA 0.477 53.535 53.050 0.013 0.000 0.948 265 N CB 1.070 39.563 38.487 0.011 0.000 1.069 265 N HN 0.019 nan 8.380 nan 0.000 0.460 266 T N -0.080 114.498 114.554 0.040 0.000 3.043 266 T HA 0.281 4.631 4.350 0.000 0.000 0.272 266 T C 0.546 175.276 174.700 0.050 0.000 0.990 266 T CA -0.218 61.907 62.100 0.041 0.000 0.897 266 T CB -0.148 68.747 68.868 0.045 0.000 1.111 266 T HN 0.346 nan 8.240 nan 0.000 0.529 267 M N 3.030 122.666 119.600 0.061 0.000 2.314 267 M HA 0.505 4.985 4.480 0.000 0.000 0.342 267 M C 0.607 176.939 176.300 0.053 0.000 1.171 267 M CA -0.711 54.632 55.300 0.071 0.000 1.098 267 M CB 1.718 34.379 32.600 0.101 0.000 1.559 267 M HN 0.307 nan 8.290 nan 0.000 0.459 268 S N 1.476 117.207 115.700 0.052 0.000 2.634 268 S HA 0.225 4.695 4.470 0.000 0.000 0.261 268 S C 0.918 175.542 174.600 0.040 0.000 1.271 268 S CA -0.648 57.575 58.200 0.039 0.000 0.985 268 S CB 0.923 64.144 63.200 0.036 0.000 0.968 268 S HN 0.844 nan 8.310 nan 0.000 0.568 269 K N 0.721 121.139 120.400 0.030 0.000 2.063 269 K HA -0.168 4.153 4.320 0.000 0.000 0.208 269 K C 2.178 178.797 176.600 0.032 0.000 1.048 269 K CA 1.596 57.899 56.287 0.027 0.000 0.928 269 K CB -0.319 32.192 32.500 0.019 0.000 0.713 269 K HN 0.706 nan 8.250 nan 0.000 0.442 270 K N 0.846 121.266 120.400 0.034 0.000 2.057 270 K HA -0.168 4.153 4.320 0.000 0.000 0.207 270 K C 1.724 178.356 176.600 0.053 0.000 1.049 270 K CA 1.801 58.110 56.287 0.037 0.000 0.931 270 K CB 0.049 32.569 32.500 0.033 0.000 0.714 270 K HN 0.223 nan 8.250 nan 0.000 0.440 271 E N 0.445 120.685 120.200 0.067 0.000 2.150 271 E HA -0.158 4.192 4.350 0.000 0.000 0.193 271 E C 1.996 178.661 176.600 0.108 0.000 0.985 271 E CA 0.991 57.451 56.400 0.101 0.000 0.814 271 E CB 0.016 29.782 29.700 0.110 0.000 0.752 271 E HN 0.314 nan 8.360 nan 0.000 0.466 272 L N 0.648 121.916 121.223 0.075 0.000 2.156 272 L HA -0.134 4.206 4.340 0.000 0.000 0.208 272 L C 2.151 179.046 176.870 0.042 0.000 1.095 272 L CA 0.944 55.819 54.840 0.058 0.000 0.770 272 L CB -0.178 41.910 42.059 0.049 0.000 0.914 272 L HN 0.097 nan 8.230 nan 0.000 0.439 273 E N -0.349 119.874 120.200 0.038 0.000 2.072 273 E HA -0.178 4.172 4.350 0.000 0.000 0.191 273 E C 2.278 178.893 176.600 0.025 0.000 0.985 273 E CA 1.180 57.594 56.400 0.023 0.000 0.801 273 E CB -0.065 29.647 29.700 0.020 0.000 0.750 273 E HN 0.208 nan 8.360 nan 0.000 0.452 274 V N 1.569 121.515 119.914 0.053 0.000 2.252 274 V HA -0.284 3.836 4.120 0.000 0.000 0.249 274 V C 2.341 178.484 176.094 0.082 0.000 1.056 274 V CA 1.764 64.111 62.300 0.078 0.000 1.022 274 V CB -0.522 31.374 31.823 0.122 0.000 0.641 274 V HN 0.254 nan 8.190 nan 0.000 0.445 275 L N 0.576 121.844 121.223 0.075 0.000 1.989 275 L HA -0.186 4.154 4.340 0.000 0.000 0.211 275 L C 2.694 179.507 176.870 -0.095 0.000 1.071 275 L CA 2.635 57.446 54.840 -0.048 0.000 0.749 275 L CB -1.022 40.923 42.059 -0.190 0.000 0.890 275 L HN 0.392 nan 8.230 nan 0.000 0.431 276 S N -1.219 114.446 115.700 -0.059 0.000 2.374 276 S HA -0.304 4.166 4.470 0.000 0.000 0.227 276 S C 1.976 176.507 174.600 -0.115 0.000 1.037 276 S CA 1.844 59.995 58.200 -0.083 0.000 1.024 276 S CB -0.362 62.818 63.200 -0.033 0.000 0.861 276 S HN 0.727 nan 8.310 nan 0.000 0.456 277 Q N 0.154 119.908 119.800 -0.078 0.000 2.119 277 Q HA -0.022 4.319 4.340 0.000 0.000 0.201 277 Q C 2.356 178.277 176.000 -0.132 0.000 0.972 277 Q CA 1.432 57.183 55.803 -0.086 0.000 0.847 277 Q CB -0.086 28.627 28.738 -0.042 0.000 0.903 277 Q HN 0.554 nan 8.270 nan 0.000 0.433 278 K N 0.245 120.570 120.400 -0.125 0.000 2.103 278 K HA -0.042 4.278 4.320 0.000 0.000 0.204 278 K C 2.025 178.355 176.600 -0.449 0.000 1.052 278 K CA 0.673 56.833 56.287 -0.212 0.000 0.945 278 K CB 0.044 32.535 32.500 -0.014 0.000 0.722 278 K HN 0.143 nan 8.250 nan 0.000 0.443 279 L N 0.625 121.600 121.223 -0.413 0.000 2.017 279 L HA -0.193 4.147 4.340 0.000 0.000 0.208 279 L C 2.708 179.328 176.870 -0.416 0.000 1.073 279 L CA 1.259 55.803 54.840 -0.493 0.000 0.745 279 L CB -0.442 41.331 42.059 -0.475 0.000 0.894 279 L HN 0.199 nan 8.230 nan 0.000 0.432 280 R N 0.305 120.616 120.500 -0.315 0.000 2.113 280 R HA -0.252 4.088 4.340 0.000 0.000 0.244 280 R C 2.247 178.361 176.300 -0.310 0.000 1.142 280 R CA 1.869 57.797 56.100 -0.287 0.000 0.953 280 R CB -0.319 29.860 30.300 -0.202 0.000 0.860 280 R HN 0.391 nan 8.270 nan 0.000 0.438 281 A N 0.547 123.193 122.820 -0.290 0.000 2.019 281 A HA -0.087 4.233 4.320 0.000 0.000 0.219 281 A C 2.082 179.478 177.584 -0.313 0.000 1.164 281 A CA 1.022 52.901 52.037 -0.263 0.000 0.644 281 A CB -0.308 18.562 19.000 -0.217 0.000 0.805 281 A HN 0.364 nan 8.150 nan 0.000 0.449 282 L N -1.538 119.431 121.223 -0.423 0.000 2.478 282 L HA 0.144 4.484 4.340 0.000 0.000 0.223 282 L C 0.594 177.250 176.870 -0.357 0.000 1.140 282 L CA 0.363 54.948 54.840 -0.425 0.000 0.842 282 L CB -0.102 41.590 42.059 -0.612 0.000 0.953 282 L HN 0.350 nan 8.230 nan 0.000 0.452 283 M N -0.370 118.957 119.600 -0.455 0.000 1.986 283 M HA 0.233 4.713 4.480 0.000 0.000 0.247 283 M C -1.950 173.844 176.300 -0.844 0.000 0.851 283 M CA -1.390 53.460 55.300 -0.751 0.000 0.785 283 M CB 1.737 33.838 32.600 -0.831 0.000 1.554 283 M HN -0.253 nan 8.290 nan 0.000 0.361 284 P HA -0.145 nan 4.420 nan 0.000 0.225 284 P C 0.684 177.769 177.300 -0.358 0.000 1.148 284 P CA 1.233 64.121 63.100 -0.353 0.000 0.779 284 P CB -0.247 31.390 31.700 -0.106 0.000 0.780 285 Y N -1.715 118.309 120.300 -0.460 0.000 2.544 285 Y HA 0.444 4.994 4.550 0.000 0.000 0.286 285 Y C 0.892 176.703 175.900 -0.148 0.000 1.141 285 Y CA -0.650 57.262 58.100 -0.313 0.000 1.299 285 Y CB -1.104 37.068 38.460 -0.480 0.000 1.030 285 Y HN -0.208 nan 8.280 nan 0.000 0.543 286 A N 1.337 123.859 122.820 -0.497 0.000 2.320 286 A HA 0.229 4.549 4.320 0.000 0.000 0.287 286 A C 0.391 177.880 177.584 -0.158 0.000 1.181 286 A CA -0.385 51.500 52.037 -0.252 0.000 0.831 286 A CB 0.203 18.981 19.000 -0.371 0.000 1.102 286 A HN 0.355 nan 8.150 nan 0.000 0.513 287 D N 0.868 121.227 120.400 -0.069 0.000 2.144 287 D HA -0.016 4.624 4.640 0.000 0.000 0.200 287 D C 0.920 177.176 176.300 -0.072 0.000 0.978 287 D CA 2.183 56.150 54.000 -0.055 0.000 0.833 287 D CB 0.065 40.853 40.800 -0.021 0.000 0.961 287 D HN 0.708 nan 8.370 nan 0.000 0.470 288 S N -1.742 113.912 115.700 -0.077 0.000 2.587 288 S HA 0.530 5.000 4.470 0.000 0.000 0.269 288 S C -1.210 173.336 174.600 -0.091 0.000 1.154 288 S CA -1.039 57.113 58.200 -0.080 0.000 0.824 288 S CB 2.055 65.226 63.200 -0.049 0.000 1.118 288 S HN -0.181 nan 8.310 nan 0.000 0.462 289 V N 2.398 122.255 119.914 -0.095 0.000 2.407 289 V HA 0.508 4.628 4.120 0.000 0.000 0.291 289 V C -0.238 175.834 176.094 -0.036 0.000 1.018 289 V CA -0.749 61.493 62.300 -0.096 0.000 0.842 289 V CB 1.448 33.172 31.823 -0.165 0.000 0.996 289 V HN 0.936 nan 8.190 nan 0.000 0.426 290 N N 4.630 123.329 118.700 -0.002 0.000 2.472 290 N HA 0.419 5.159 4.740 0.000 0.000 0.277 290 N C -0.902 174.668 175.510 0.100 0.000 1.081 290 N CA -0.370 52.702 53.050 0.036 0.000 0.973 290 N CB 1.207 39.715 38.487 0.034 0.000 1.105 290 N HN 0.600 nan 8.380 nan 0.000 0.470 291 I N 2.420 123.048 120.570 0.096 0.000 2.315 291 I HA 0.134 4.305 4.170 0.000 0.000 0.291 291 I C 0.071 176.228 176.117 0.067 0.000 1.006 291 I CA -0.091 61.286 61.300 0.129 0.000 1.265 291 I CB 1.519 39.592 38.000 0.122 0.000 1.387 291 I HN 0.301 nan 8.210 nan 0.000 0.475 292 T N 7.168 121.760 114.554 0.063 0.000 2.848 292 T HA 0.485 4.836 4.350 0.000 0.000 0.285 292 T C -0.253 174.395 174.700 -0.086 0.000 0.995 292 T CA -0.543 61.545 62.100 -0.020 0.000 0.970 292 T CB 1.297 70.148 68.868 -0.027 0.000 0.976 292 T HN 0.265 nan 8.240 nan 0.000 0.441 293 L N 4.368 125.531 121.223 -0.100 0.000 2.281 293 L HA 0.473 4.813 4.340 0.000 0.000 0.285 293 L C -0.088 176.692 176.870 -0.150 0.000 1.074 293 L CA -0.540 54.251 54.840 -0.082 0.000 0.817 293 L CB 0.561 42.591 42.059 -0.048 0.000 1.168 293 L HN 0.351 nan 8.230 nan 0.000 0.434 294 M N 2.860 122.403 119.600 -0.094 0.000 2.436 294 M HA 0.288 4.769 4.480 0.000 0.000 0.331 294 M C -0.408 175.917 176.300 0.043 0.000 1.135 294 M CA -0.681 54.531 55.300 -0.146 0.000 0.987 294 M CB 1.789 34.181 32.600 -0.346 0.000 1.687 294 M HN 0.400 nan 8.290 nan 0.000 0.445 295 D N 1.983 122.384 120.400 0.002 0.000 2.317 295 D HA 0.059 4.699 4.640 0.000 0.000 0.252 295 D C 0.066 176.366 176.300 0.000 0.000 1.174 295 D CA -0.019 53.987 54.000 0.011 0.000 0.866 295 D CB 1.204 42.001 40.800 -0.006 0.000 1.127 295 D HN 0.418 nan 8.370 nan 0.000 0.467 296 D N 2.965 123.365 120.400 -0.000 0.000 2.149 296 D HA -0.135 4.505 4.640 0.000 0.000 0.198 296 D C 2.032 178.373 176.300 0.068 0.000 0.990 296 D CA 0.806 54.778 54.000 -0.046 0.000 0.839 296 D CB 0.232 40.903 40.800 -0.216 0.000 0.948 296 D HN 0.260 nan 8.370 nan 0.000 0.460 297 V N 0.736 120.676 119.914 0.042 0.000 2.548 297 V HA -0.169 3.951 4.120 0.000 0.000 0.249 297 V C 2.390 178.495 176.094 0.018 0.000 1.055 297 V CA 1.646 63.978 62.300 0.054 0.000 1.065 297 V CB -0.612 31.235 31.823 0.040 0.000 0.681 297 V HN 0.217 nan 8.190 nan 0.000 0.462 298 T N 0.518 115.063 114.554 -0.016 0.000 2.777 298 T HA -0.121 4.229 4.350 0.000 0.000 0.266 298 T C 2.119 176.712 174.700 -0.177 0.000 1.040 298 T CA 1.508 63.594 62.100 -0.023 0.000 1.141 298 T CB -0.383 68.508 68.868 0.039 0.000 0.868 298 T HN 0.554 nan 8.240 nan 0.000 0.444 299 A N 1.518 124.044 122.820 -0.490 0.000 1.883 299 A HA 0.068 4.389 4.320 0.000 0.000 0.217 299 A C 2.602 179.935 177.584 -0.418 0.000 1.186 299 A CA 1.995 53.330 52.037 -1.170 0.000 0.624 299 A CB -1.069 17.353 19.000 -0.963 0.000 0.822 299 A HN 0.520 nan 8.150 nan 0.000 0.444 300 A N -0.877 121.904 122.820 -0.065 0.000 1.930 300 A HA 0.259 4.579 4.320 0.000 0.000 0.215 300 A C 2.375 179.992 177.584 0.055 0.000 1.176 300 A CA 1.590 53.672 52.037 0.076 0.000 0.632 300 A CB -1.210 17.877 19.000 0.146 0.000 0.819 300 A HN 0.710 nan 8.150 nan 0.000 0.445 301 G N -0.672 108.145 108.800 0.029 0.000 2.422 301 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 301 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 301 G C 1.570 176.481 174.900 0.018 0.000 1.146 301 G CA 0.925 46.046 45.100 0.035 0.000 0.769 301 G HN 0.616 nan 8.290 nan 0.000 0.547 302 Q N 0.063 119.895 119.800 0.054 0.000 2.167 302 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 302 Q C 2.982 179.112 176.000 0.217 0.000 0.970 302 Q CA 0.910 56.822 55.803 0.182 0.000 0.855 302 Q CB -0.170 28.777 28.738 0.349 0.000 0.911 302 Q HN 0.489 nan 8.270 nan 0.000 0.438 303 A N 1.444 124.273 122.820 0.016 0.000 1.873 303 A HA -0.214 4.106 4.320 0.000 0.000 0.215 303 A C 1.873 179.122 177.584 -0.559 0.000 1.186 303 A CA 1.282 53.129 52.037 -0.316 0.000 0.616 303 A CB -0.332 18.066 19.000 -1.003 0.000 0.823 303 A HN 0.275 nan 8.150 nan 0.000 0.442 304 E N -0.308 119.534 120.200 -0.597 0.000 2.051 304 E HA -0.150 4.201 4.350 0.000 0.000 0.192 304 E C 2.391 178.789 176.600 -0.337 0.000 0.991 304 E CA 1.004 57.096 56.400 -0.513 0.000 0.799 304 E CB -0.296 29.356 29.700 -0.080 0.000 0.748 304 E HN 0.596 nan 8.360 nan 0.000 0.449 305 A N 1.215 123.928 122.820 -0.179 0.000 1.877 305 A HA -0.128 4.192 4.320 0.000 0.000 0.216 305 A C 2.461 179.897 177.584 -0.246 0.000 1.186 305 A CA 1.849 53.811 52.037 -0.125 0.000 0.620 305 A CB -1.166 17.817 19.000 -0.028 0.000 0.822 305 A HN 0.369 nan 8.150 nan 0.000 0.443 306 G N -0.710 107.860 108.800 -0.382 0.000 2.432 306 G HA2 -0.084 3.877 3.960 0.000 0.000 0.219 306 G HA3 -0.084 3.877 3.960 0.000 0.000 0.219 306 G C 1.313 175.566 174.900 -1.079 0.000 1.135 306 G CA 1.129 45.675 45.100 -0.924 0.000 0.767 306 G HN 0.346 nan 8.290 nan 0.000 0.550 307 L N 0.258 120.976 121.223 -0.842 0.000 2.131 307 L HA 0.180 4.521 4.340 0.000 0.000 0.206 307 L C 2.681 179.394 176.870 -0.263 0.000 1.087 307 L CA 1.285 55.778 54.840 -0.578 0.000 0.767 307 L CB -0.691 40.942 42.059 -0.711 0.000 0.917 307 L HN 0.175 nan 8.230 nan 0.000 0.441 308 K N -1.092 119.199 120.400 -0.183 0.000 2.097 308 K HA -0.184 4.136 4.320 0.000 0.000 0.205 308 K C 2.061 178.620 176.600 -0.068 0.000 1.050 308 K CA 0.794 57.071 56.287 -0.017 0.000 0.938 308 K CB -0.015 32.497 32.500 0.020 0.000 0.718 308 K HN 0.138 nan 8.250 nan 0.000 0.442 309 Q N 0.928 120.643 119.800 -0.142 0.000 2.197 309 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 309 Q C 1.102 177.037 176.000 -0.108 0.000 0.984 309 Q CA 1.533 57.261 55.803 -0.124 0.000 0.869 309 Q CB 0.020 28.660 28.738 -0.163 0.000 0.906 309 Q HN 0.393 nan 8.270 nan 0.000 0.426 310 Q N -1.209 118.508 119.800 -0.139 0.000 2.204 310 Q HA 0.451 4.791 4.340 0.000 0.000 0.209 310 Q C 0.005 175.975 176.000 -0.050 0.000 0.861 310 Q CA 0.148 55.892 55.803 -0.098 0.000 0.971 310 Q CB 0.541 29.199 28.738 -0.134 0.000 1.095 310 Q HN 0.297 nan 8.270 nan 0.000 0.486 311 A N 1.206 124.007 122.820 -0.031 0.000 2.596 311 A HA -0.209 4.111 4.320 0.000 0.000 0.300 311 A C -0.065 177.535 177.584 0.026 0.000 1.495 311 A CA 0.546 52.586 52.037 0.005 0.000 0.769 311 A CB -2.068 16.931 19.000 -0.001 0.000 1.047 311 A HN 0.479 nan 8.150 nan 0.000 0.436 312 L N 1.033 122.283 121.223 0.045 0.000 2.305 312 L HA 0.422 4.762 4.340 0.000 0.000 0.281 312 L C -1.600 175.380 176.870 0.184 0.000 1.085 312 L CA -2.039 52.852 54.840 0.084 0.000 0.813 312 L CB 1.032 43.120 42.059 0.049 0.000 1.157 312 L HN 0.253 nan 8.230 nan 0.000 0.436 313 P HA 0.212 nan 4.420 nan 0.000 0.275 313 P C -1.559 175.852 177.300 0.185 0.000 1.227 313 P CA 0.018 63.166 63.100 0.080 0.000 0.781 313 P CB 0.663 32.380 31.700 0.029 0.000 0.906 314 Y N -1.306 119.027 120.300 0.055 0.000 2.641 314 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 314 Y C -1.333 174.614 175.900 0.079 0.000 1.174 314 Y CA -1.205 56.951 58.100 0.093 0.000 1.057 314 Y CB 0.552 39.107 38.460 0.158 0.000 1.322 314 Y HN 0.392 nan 8.280 nan 0.000 0.457 315 S N 2.528 118.329 115.700 0.168 0.000 2.502 315 S HA 0.552 5.022 4.470 0.000 0.000 0.304 315 S C -0.934 173.775 174.600 0.182 0.000 1.097 315 S CA -1.056 57.190 58.200 0.076 0.000 1.045 315 S CB 1.974 65.171 63.200 -0.005 0.000 1.019 315 S HN 0.912 nan 8.310 nan 0.000 0.481 316 R N 2.188 122.763 120.500 0.124 0.000 2.267 316 R HA 0.225 4.565 4.340 0.000 0.000 0.319 316 R C -0.853 175.318 176.300 -0.216 0.000 1.067 316 R CA -0.392 55.568 56.100 -0.234 0.000 0.936 316 R CB 0.309 30.495 30.300 -0.190 0.000 1.006 316 R HN 0.570 nan 8.270 nan 0.000 0.452 317 R N 3.678 124.014 120.500 -0.273 0.000 2.288 317 R HA 0.269 4.609 4.340 0.000 0.000 0.326 317 R C -0.714 175.488 176.300 -0.164 0.000 0.959 317 R CA -0.967 55.040 56.100 -0.155 0.000 0.834 317 R CB 0.955 31.200 30.300 -0.092 0.000 1.157 317 R HN 0.522 nan 8.270 nan 0.000 0.470 318 N N 4.189 122.804 118.700 -0.142 0.000 2.430 318 N HA 0.078 4.818 4.740 0.000 0.000 0.265 318 N C 0.202 175.683 175.510 -0.048 0.000 1.100 318 N CA 0.064 53.027 53.050 -0.146 0.000 0.961 318 N CB 0.841 39.254 38.487 -0.123 0.000 1.075 318 N HN 0.594 nan 8.380 nan 0.000 0.478 319 H N 0.347 119.338 119.070 -0.132 0.000 3.024 319 H HA 0.343 4.899 4.556 0.000 0.000 0.305 319 H C 0.755 176.048 175.328 -0.058 0.000 1.506 319 H CA -0.675 55.321 56.048 -0.087 0.000 1.324 319 H CB 1.144 30.853 29.762 -0.088 0.000 1.925 319 H HN 0.301 nan 8.280 nan 0.000 0.661 320 K N 0.207 120.649 120.400 0.069 0.000 1.980 320 K HA -0.102 4.219 4.320 0.000 0.000 0.223 320 K C 1.504 178.060 176.600 -0.073 0.000 1.052 320 K CA 1.778 58.074 56.287 0.016 0.000 0.974 320 K CB -0.804 31.743 32.500 0.079 0.000 0.734 320 K HN 0.567 nan 8.250 nan 0.000 0.447 321 G N 0.669 109.422 108.800 -0.077 0.000 3.702 321 G HA2 0.503 4.464 3.960 0.000 0.000 0.288 321 G HA3 0.503 4.464 3.960 0.000 0.000 0.288 321 G C -0.092 174.703 174.900 -0.175 0.000 1.193 321 G CA 0.001 45.070 45.100 -0.052 0.000 0.952 321 G HN 0.724 nan 8.290 nan 0.000 0.544 322 G N -1.342 107.078 108.800 -0.633 0.000 2.333 322 G HA2 0.414 4.374 3.960 0.000 0.000 0.288 322 G HA3 0.414 4.374 3.960 0.000 0.000 0.288 322 G C -1.988 172.267 174.900 -1.075 0.000 1.286 322 G CA -0.223 44.329 45.100 -0.914 0.000 0.865 322 G HN 0.617 nan 8.290 nan 0.000 0.506 323 V N 0.163 119.628 119.914 -0.749 0.000 2.686 323 V HA 0.714 4.834 4.120 0.000 0.000 0.306 323 V C -0.376 175.525 176.094 -0.321 0.000 1.065 323 V CA -0.626 61.361 62.300 -0.522 0.000 0.894 323 V CB 1.947 33.400 31.823 -0.616 0.000 1.004 323 V HN 0.921 nan 8.190 nan 0.000 0.424 324 T N 4.694 119.097 114.554 -0.251 0.000 2.770 324 T HA 0.614 4.965 4.350 0.000 0.000 0.283 324 T C -0.677 173.779 174.700 -0.407 0.000 0.988 324 T CA -0.088 61.880 62.100 -0.220 0.000 0.957 324 T CB 0.556 69.372 68.868 -0.087 0.000 0.930 324 T HN 0.306 nan 8.240 nan 0.000 0.443 325 F N 2.369 122.204 119.950 -0.191 0.000 2.371 325 F HA 0.386 4.913 4.527 0.000 0.000 0.363 325 F C 0.306 176.149 175.800 0.071 0.000 1.122 325 F CA -0.920 57.035 58.000 -0.075 0.000 1.129 325 F CB 0.816 39.689 39.000 -0.211 0.000 1.173 325 F HN 0.207 nan 8.300 nan 0.000 0.489 326 V N 6.036 126.084 119.914 0.224 0.000 2.353 326 V HA 0.213 4.333 4.120 0.000 0.000 0.264 326 V C 0.384 176.623 176.094 0.241 0.000 1.049 326 V CA -0.642 61.772 62.300 0.191 0.000 0.896 326 V CB 0.412 32.297 31.823 0.103 0.000 1.025 326 V HN 0.497 nan 8.190 nan 0.000 0.475 327 I N 5.691 126.400 120.570 0.233 0.000 2.471 327 I HA 0.194 4.364 4.170 0.000 0.000 0.286 327 I C 0.647 176.847 176.117 0.138 0.000 1.079 327 I CA 0.401 61.823 61.300 0.205 0.000 1.398 327 I CB 0.413 38.511 38.000 0.163 0.000 1.403 327 I HN 0.641 nan 8.210 nan 0.000 0.530 328 Q N 4.212 124.086 119.800 0.123 0.000 2.240 328 Q HA 0.720 5.060 4.340 0.000 0.000 0.260 328 Q C 0.476 176.510 176.000 0.057 0.000 1.018 328 Q CA -0.673 55.175 55.803 0.076 0.000 0.898 328 Q CB 1.723 30.495 28.738 0.057 0.000 1.301 328 Q HN 0.855 nan 8.270 nan 0.000 0.469 329 G N 0.155 108.979 108.800 0.039 0.000 2.752 329 G HA2 -0.063 3.897 3.960 0.000 0.000 0.234 329 G HA3 -0.063 3.897 3.960 0.000 0.000 0.234 329 G C -0.822 174.095 174.900 0.029 0.000 1.367 329 G CA -0.459 44.658 45.100 0.029 0.000 0.879 329 G HN 0.883 nan 8.290 nan 0.000 0.563 330 A N -0.638 122.195 122.820 0.022 0.000 2.306 330 A HA 0.780 5.100 4.320 0.000 0.000 0.314 330 A C -0.250 177.346 177.584 0.020 0.000 1.164 330 A CA -0.407 51.643 52.037 0.021 0.000 0.822 330 A CB 0.942 19.951 19.000 0.016 0.000 1.130 330 A HN 1.253 nan 8.150 nan 0.000 0.496 331 L N 2.095 123.330 121.223 0.020 0.000 2.370 331 L HA 0.428 4.768 4.340 0.000 0.000 0.266 331 L C -0.022 176.856 176.870 0.014 0.000 1.002 331 L CA -0.595 54.255 54.840 0.017 0.000 0.818 331 L CB 1.562 43.632 42.059 0.019 0.000 1.325 331 L HN 0.961 nan 8.230 nan 0.000 0.418 332 D N -0.227 120.179 120.400 0.011 0.000 2.414 332 D HA 0.055 4.695 4.640 0.000 0.000 0.251 332 D C 0.447 176.753 176.300 0.010 0.000 1.252 332 D CA -0.232 53.773 54.000 0.009 0.000 0.999 332 D CB 0.859 41.663 40.800 0.007 0.000 1.093 332 D HN 0.394 nan 8.370 nan 0.000 0.515 333 D N -0.847 119.559 120.400 0.009 0.000 2.104 333 D HA -0.156 4.484 4.640 0.000 0.000 0.194 333 D C 2.018 178.324 176.300 0.008 0.000 0.994 333 D CA 2.270 56.276 54.000 0.009 0.000 0.830 333 D CB -0.456 40.349 40.800 0.009 0.000 0.959 333 D HN 0.387 nan 8.370 nan 0.000 0.452 334 V N -0.601 119.317 119.914 0.006 0.000 2.490 334 V HA -0.163 3.957 4.120 0.000 0.000 0.250 334 V C 1.773 177.869 176.094 0.004 0.000 1.061 334 V CA 1.611 63.914 62.300 0.005 0.000 1.064 334 V CB -0.623 31.202 31.823 0.003 0.000 0.670 334 V HN 0.065 nan 8.190 nan 0.000 0.461 335 E N 0.030 120.233 120.200 0.004 0.000 2.216 335 E HA 0.031 4.381 4.350 0.000 0.000 0.192 335 E C 2.056 178.660 176.600 0.006 0.000 0.988 335 E CA 1.209 57.611 56.400 0.003 0.000 0.834 335 E CB -0.116 29.586 29.700 0.003 0.000 0.772 335 E HN 0.639 nan 8.360 nan 0.000 0.479 336 I N 0.470 121.046 120.570 0.010 0.000 2.353 336 I HA -0.233 3.937 4.170 0.000 0.000 0.248 336 I C 1.939 178.063 176.117 0.011 0.000 1.119 336 I CA 0.625 61.932 61.300 0.013 0.000 1.417 336 I CB 0.109 38.119 38.000 0.017 0.000 1.078 336 I HN 0.078 nan 8.210 nan 0.000 0.421 337 L N 0.112 121.341 121.223 0.010 0.000 1.989 337 L HA -0.214 4.126 4.340 0.000 0.000 0.211 337 L C 2.602 179.479 176.870 0.011 0.000 1.071 337 L CA 1.810 56.656 54.840 0.011 0.000 0.749 337 L CB -0.694 41.371 42.059 0.009 0.000 0.890 337 L HN 0.108 nan 8.230 nan 0.000 0.431 338 R N -1.015 119.491 120.500 0.009 0.000 2.083 338 R HA -0.172 4.168 4.340 0.000 0.000 0.237 338 R C 2.180 178.494 176.300 0.023 0.000 1.137 338 R CA 1.495 57.603 56.100 0.013 0.000 0.951 338 R CB -0.691 29.609 30.300 -0.001 0.000 0.851 338 R HN 0.441 nan 8.270 nan 0.000 0.434 339 A N 1.033 123.858 122.820 0.008 0.000 1.873 339 A HA -0.160 4.160 4.320 0.000 0.000 0.215 339 A C 2.184 179.761 177.584 -0.012 0.000 1.186 339 A CA 1.179 53.218 52.037 0.003 0.000 0.616 339 A CB -0.405 18.589 19.000 -0.010 0.000 0.823 339 A HN 0.222 nan 8.150 nan 0.000 0.442 340 R N -0.761 119.732 120.500 -0.011 0.000 2.091 340 R HA -0.172 4.168 4.340 0.000 0.000 0.238 340 R C 2.474 178.754 176.300 -0.033 0.000 1.136 340 R CA 1.886 57.973 56.100 -0.020 0.000 0.959 340 R CB -0.275 30.030 30.300 0.007 0.000 0.856 340 R HN 0.686 nan 8.270 nan 0.000 0.437 341 Q N -0.791 119.006 119.800 -0.005 0.000 2.123 341 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 341 Q C 1.750 177.739 176.000 -0.017 0.000 0.966 341 Q CA 1.381 57.183 55.803 -0.002 0.000 0.845 341 Q CB -0.104 28.645 28.738 0.019 0.000 0.907 341 Q HN 0.318 nan 8.270 nan 0.000 0.439 342 F N 0.194 120.069 119.950 -0.125 0.000 2.102 342 F HA -0.228 4.299 4.527 0.000 0.000 0.298 342 F C 1.847 177.494 175.800 -0.255 0.000 1.105 342 F CA 1.059 58.961 58.000 -0.163 0.000 1.239 342 F CB -0.110 38.768 39.000 -0.203 0.000 0.991 342 F HN -0.184 nan 8.300 nan 0.000 0.474 343 V N 0.824 120.384 119.914 -0.590 0.000 2.295 343 V HA -0.309 3.811 4.120 0.000 0.000 0.246 343 V C 2.059 177.844 176.094 -0.515 0.000 1.049 343 V CA 2.266 64.025 62.300 -0.903 0.000 1.024 343 V CB -0.765 30.645 31.823 -0.689 0.000 0.648 343 V HN 0.307 nan 8.190 nan 0.000 0.447 344 D N -0.269 120.020 120.400 -0.186 0.000 2.104 344 D HA -0.173 4.467 4.640 0.000 0.000 0.194 344 D C 2.409 178.700 176.300 -0.016 0.000 0.994 344 D CA 1.873 55.881 54.000 0.013 0.000 0.830 344 D CB -0.395 40.418 40.800 0.022 0.000 0.959 344 D HN 0.402 nan 8.370 nan 0.000 0.452 345 S N -1.123 114.503 115.700 -0.124 0.000 2.383 345 S HA -0.196 4.274 4.470 0.000 0.000 0.227 345 S C 1.978 176.506 174.600 -0.121 0.000 1.026 345 S CA 0.699 58.837 58.200 -0.103 0.000 0.981 345 S CB -0.410 62.728 63.200 -0.103 0.000 0.818 345 S HN 0.332 nan 8.310 nan 0.000 0.472 346 Y N 0.817 120.866 120.300 -0.417 0.000 2.114 346 Y HA -0.190 4.361 4.550 0.000 0.000 0.284 346 Y C 1.921 177.877 175.900 0.095 0.000 1.143 346 Y CA 2.085 60.031 58.100 -0.257 0.000 1.135 346 Y CB -0.711 37.396 38.460 -0.588 0.000 0.980 346 Y HN 0.406 nan 8.280 nan 0.000 0.499 347 Y N -0.289 120.144 120.300 0.222 0.000 2.207 347 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 347 Y C 2.658 178.597 175.900 0.066 0.000 1.156 347 Y CA 1.098 59.322 58.100 0.206 0.000 1.182 347 Y CB -0.233 38.346 38.460 0.198 0.000 0.979 347 Y HN 0.035 nan 8.280 nan 0.000 0.521 348 R N -0.608 119.987 120.500 0.159 0.000 2.096 348 R HA -0.122 4.218 4.340 0.000 0.000 0.235 348 R C 2.098 178.393 176.300 -0.008 0.000 1.127 348 R CA 1.823 57.956 56.100 0.055 0.000 0.968 348 R CB -0.413 29.905 30.300 0.031 0.000 0.861 348 R HN 0.266 nan 8.270 nan 0.000 0.440 349 T N -1.103 113.418 114.554 -0.056 0.000 2.814 349 T HA -0.088 4.262 4.350 0.000 0.000 0.254 349 T C 0.999 175.510 174.700 -0.316 0.000 1.037 349 T CA 1.009 62.989 62.100 -0.201 0.000 1.143 349 T CB -0.099 68.569 68.868 -0.333 0.000 0.866 349 T HN 0.400 nan 8.240 nan 0.000 0.431 350 W N 1.197 122.414 121.300 -0.138 0.000 3.177 350 W HA 0.485 5.145 4.660 0.000 0.000 0.309 350 W C 1.428 178.093 176.519 0.244 0.000 1.224 350 W CA 0.127 57.487 57.345 0.025 0.000 1.718 350 W CB -0.098 29.216 29.460 -0.243 0.000 1.078 350 W HN 0.540 nan 8.180 nan 0.000 0.618 351 G N 0.754 109.773 108.800 0.364 0.000 2.752 351 G HA2 -0.122 3.838 3.960 0.000 0.000 0.234 351 G HA3 -0.122 3.838 3.960 0.000 0.000 0.234 351 G C 0.561 175.769 174.900 0.513 0.000 1.367 351 G CA -0.246 45.066 45.100 0.354 0.000 0.879 351 G HN 0.505 nan 8.290 nan 0.000 0.563 352 G N -1.110 107.856 108.800 0.276 0.000 3.774 352 G HA2 0.443 4.403 3.960 0.000 0.000 0.287 352 G HA3 0.443 4.403 3.960 0.000 0.000 0.287 352 G C 1.075 176.089 174.900 0.190 0.000 1.030 352 G CA 0.631 45.877 45.100 0.243 0.000 0.824 352 G HN 0.664 nan 8.290 nan 0.000 0.518 353 R N -1.087 119.520 120.500 0.179 0.000 2.276 353 R HA 0.184 4.524 4.340 0.000 0.000 0.196 353 R C 1.151 177.538 176.300 0.145 0.000 0.961 353 R CA 0.415 56.553 56.100 0.062 0.000 1.024 353 R CB 0.196 30.406 30.300 -0.150 0.000 0.940 353 R HN 0.457 nan 8.270 nan 0.000 0.480 354 Y N -0.082 120.281 120.300 0.105 0.000 3.059 354 Y HA 0.249 4.799 4.550 0.000 0.000 0.212 354 Y C 0.285 176.252 175.900 0.111 0.000 0.947 354 Y CA -0.233 57.912 58.100 0.075 0.000 1.571 354 Y CB 0.412 38.935 38.460 0.106 0.000 1.432 354 Y HN -0.374 nan 8.280 nan 0.000 0.450 355 V N 4.281 124.245 119.914 0.082 0.000 2.498 355 V HA 0.276 4.396 4.120 0.000 0.000 0.279 355 V C -0.645 175.470 176.094 0.036 0.000 1.048 355 V CA -0.207 62.037 62.300 -0.093 0.000 0.967 355 V CB 0.952 32.729 31.823 -0.077 0.000 0.988 355 V HN 0.339 nan 8.190 nan 0.000 0.473 356 Q N 3.124 122.871 119.800 -0.090 0.000 2.413 356 Q HA 0.609 4.949 4.340 0.000 0.000 0.276 356 Q C -1.631 174.269 176.000 -0.166 0.000 1.099 356 Q CA -0.601 55.237 55.803 0.059 0.000 0.814 356 Q CB 2.992 31.826 28.738 0.159 0.000 1.379 356 Q HN 0.603 nan 8.270 nan 0.000 0.436 357 F N 0.266 120.351 119.950 0.226 0.000 2.507 357 F HA 0.821 5.348 4.527 0.000 0.000 0.327 357 F C 0.133 176.026 175.800 0.154 0.000 1.068 357 F CA -0.692 57.400 58.000 0.152 0.000 0.965 357 F CB 1.916 40.941 39.000 0.042 0.000 1.192 357 F HN 0.579 nan 8.300 nan 0.000 0.476 358 A N 1.701 124.706 122.820 0.309 0.000 2.594 358 A HA 0.780 5.100 4.320 0.000 0.000 0.291 358 A C -2.061 175.629 177.584 0.176 0.000 1.105 358 A CA -0.652 51.505 52.037 0.200 0.000 0.694 358 A CB 1.556 20.631 19.000 0.126 0.000 1.291 358 A HN 0.667 nan 8.150 nan 0.000 0.410 359 I N 0.467 121.114 120.570 0.128 0.000 2.354 359 I HA 0.402 4.572 4.170 0.000 0.000 0.292 359 I C 0.351 176.516 176.117 0.079 0.000 0.989 359 I CA -0.298 61.064 61.300 0.104 0.000 1.188 359 I CB 1.343 39.394 38.000 0.085 0.000 1.342 359 I HN 0.786 nan 8.210 nan 0.000 0.457 360 E N 6.870 127.115 120.200 0.076 0.000 2.608 360 E HA 0.010 4.360 4.350 0.000 0.000 0.259 360 E C -1.364 175.261 176.600 0.043 0.000 0.951 360 E CA 0.245 56.678 56.400 0.055 0.000 0.945 360 E CB 0.516 30.248 29.700 0.053 0.000 0.916 360 E HN 0.662 nan 8.360 nan 0.000 0.477 361 L N 5.223 126.466 121.223 0.033 0.000 2.319 361 L HA 0.436 4.776 4.340 0.000 0.000 0.281 361 L C -0.539 176.342 176.870 0.019 0.000 1.005 361 L CA -0.483 54.373 54.840 0.026 0.000 0.828 361 L CB 0.943 43.016 42.059 0.024 0.000 1.227 361 L HN 0.630 nan 8.230 nan 0.000 0.415 362 K N 0.000 120.410 120.400 0.017 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.295 56.287 0.013 0.000 0.838 362 K CB 0.000 32.508 32.500 0.013 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543