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 1h4l_1_D DATA FIRST_RESID 147 DATA SEQUENCE STSELLRCLG EFLCRRCYRL KHLSPTDPVL WLRSVDRSLL LQGWQDQGFI DATA SEQUENCE TPANVVFLYM LCRDVISSEV GSDHELQAVL LTCLYLSYSY MGNEISYPLK DATA SEQUENCE PFLVESCKEA FWDRCLSVIN LMSSKMLQIN ADPHYFTQVF SDLKNES 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.616 174.600 0.027 0.000 1.055 147 S CA 0.000 58.219 58.200 0.032 0.000 1.107 147 S CB 0.000 63.211 63.200 0.018 0.000 0.593 148 T N 1.787 116.352 114.554 0.019 0.000 2.327 148 T HA -0.184 4.166 4.350 0.000 0.000 0.228 148 T C 2.264 176.967 174.700 0.005 0.000 1.459 148 T CA 2.658 64.765 62.100 0.012 0.000 1.258 148 T CB -0.934 67.939 68.868 0.007 0.000 0.865 148 T HN 1.507 nan 8.240 nan 0.000 0.390 149 S N 1.418 117.120 115.700 0.004 0.000 2.469 149 S HA -0.399 4.071 4.470 0.000 0.000 0.309 149 S C 1.967 176.557 174.600 -0.016 0.000 1.209 149 S CA 3.040 61.237 58.200 -0.004 0.000 1.281 149 S CB -0.963 62.235 63.200 -0.003 0.000 1.265 149 S HN 0.775 nan 8.310 nan 0.000 0.452 150 E N 1.104 121.293 120.200 -0.019 0.000 2.068 150 E HA -0.233 4.117 4.350 0.000 0.000 0.207 150 E C 2.262 178.826 176.600 -0.060 0.000 1.032 150 E CA 1.879 58.258 56.400 -0.037 0.000 0.839 150 E CB -0.759 28.922 29.700 -0.031 0.000 0.758 150 E HN 0.620 nan 8.360 nan 0.000 0.457 151 L N 0.605 121.793 121.223 -0.059 0.000 2.127 151 L HA -0.179 4.161 4.340 0.000 0.000 0.211 151 L C 2.655 179.479 176.870 -0.075 0.000 1.089 151 L CA 0.821 55.603 54.840 -0.098 0.000 0.757 151 L CB -0.449 41.572 42.059 -0.062 0.000 0.899 151 L HN 0.187 nan 8.230 nan 0.000 0.434 152 L N -0.616 120.587 121.223 -0.033 0.000 1.989 152 L HA -0.242 4.098 4.340 0.000 0.000 0.211 152 L C 2.843 179.699 176.870 -0.023 0.000 1.071 152 L CA 1.459 56.293 54.840 -0.010 0.000 0.749 152 L CB -0.542 41.518 42.059 0.001 0.000 0.890 152 L HN 0.183 nan 8.230 nan 0.000 0.431 153 R N -0.848 119.629 120.500 -0.039 0.000 2.103 153 R HA -0.194 4.146 4.340 0.000 0.000 0.242 153 R C 2.376 178.649 176.300 -0.046 0.000 1.142 153 R CA 1.779 57.852 56.100 -0.045 0.000 0.960 153 R CB -0.841 29.430 30.300 -0.049 0.000 0.858 153 R HN 0.456 nan 8.270 nan 0.000 0.439 154 C N 0.625 119.880 119.300 -0.075 0.000 2.429 154 C HA -0.082 4.378 4.460 0.000 0.000 0.277 154 C C 2.616 177.579 174.990 -0.044 0.000 1.262 154 C CA 0.335 59.291 59.018 -0.103 0.000 1.733 154 C CB -0.954 26.659 27.740 -0.213 0.000 2.010 154 C HN 0.492 nan 8.230 nan 0.000 0.483 155 L N 1.000 122.209 121.223 -0.023 0.000 1.994 155 L HA -0.084 4.256 4.340 0.000 0.000 0.208 155 L C 2.680 179.651 176.870 0.168 0.000 1.071 155 L CA 2.136 57.045 54.840 0.115 0.000 0.745 155 L CB -1.162 40.965 42.059 0.113 0.000 0.892 155 L HN 0.477 nan 8.230 nan 0.000 0.431 156 G N -0.844 107.990 108.800 0.058 0.000 2.491 156 G HA2 -0.368 3.593 3.960 0.000 0.000 0.218 156 G HA3 -0.368 3.593 3.960 0.000 0.000 0.218 156 G C 1.254 176.157 174.900 0.005 0.000 1.180 156 G CA 0.998 46.100 45.100 0.003 0.000 0.774 156 G HN 0.358 nan 8.290 nan 0.000 0.562 157 E N -0.067 120.137 120.200 0.007 0.000 2.055 157 E HA -0.237 4.113 4.350 0.000 0.000 0.209 157 E C 2.024 178.645 176.600 0.035 0.000 1.036 157 E CA 1.613 58.016 56.400 0.004 0.000 0.849 157 E CB -0.629 29.072 29.700 0.002 0.000 0.767 157 E HN 0.364 nan 8.360 nan 0.000 0.461 158 F N 0.638 120.583 119.950 -0.008 0.000 2.091 158 F HA -0.193 4.334 4.527 0.000 0.000 0.299 158 F C 1.845 177.684 175.800 0.065 0.000 1.103 158 F CA 1.552 59.583 58.000 0.052 0.000 1.228 158 F CB -0.366 38.718 39.000 0.140 0.000 0.984 158 F HN 0.041 nan 8.300 nan 0.000 0.477 159 L N -0.740 120.362 121.223 -0.201 0.000 2.265 159 L HA -0.271 4.069 4.340 0.000 0.000 0.215 159 L C 2.398 179.109 176.870 -0.265 0.000 1.117 159 L CA 0.951 55.620 54.840 -0.284 0.000 0.782 159 L CB -0.915 41.150 42.059 0.011 0.000 0.914 159 L HN 0.354 nan 8.230 nan 0.000 0.441 160 C N -1.207 117.975 119.300 -0.197 0.000 2.507 160 C HA -0.035 4.425 4.460 0.000 0.000 0.280 160 C C 2.835 177.743 174.990 -0.137 0.000 1.345 160 C CA -0.007 58.922 59.018 -0.148 0.000 1.736 160 C CB -0.596 27.079 27.740 -0.107 0.000 2.060 160 C HN 0.463 nan 8.230 nan 0.000 0.498 161 R N 0.862 121.263 120.500 -0.165 0.000 2.235 161 R HA -0.071 4.269 4.340 0.000 0.000 0.213 161 R C 2.199 178.420 176.300 -0.133 0.000 1.059 161 R CA 0.991 57.029 56.100 -0.104 0.000 0.997 161 R CB -0.107 30.157 30.300 -0.059 0.000 0.884 161 R HN 0.342 nan 8.270 nan 0.000 0.462 162 R N -0.377 119.927 120.500 -0.326 0.000 2.087 162 R HA 0.064 4.404 4.340 0.000 0.000 0.216 162 R C 0.665 176.886 176.300 -0.131 0.000 1.114 162 R CA 1.248 57.176 56.100 -0.286 0.000 1.002 162 R CB -0.395 29.532 30.300 -0.622 0.000 0.903 162 R HN 0.168 nan 8.270 nan 0.000 0.445 163 C N 2.510 121.701 119.300 -0.182 0.000 2.293 163 C HA 0.222 4.683 4.460 0.000 0.000 0.380 163 C C 1.191 176.039 174.990 -0.238 0.000 1.343 163 C CA -1.035 57.858 59.018 -0.208 0.000 1.754 163 C CB -2.298 25.351 27.740 -0.152 0.000 2.265 163 C HN 0.630 nan 8.230 nan 0.000 0.579 164 Y N 1.167 121.419 120.300 -0.080 0.000 2.219 164 Y HA -0.287 4.264 4.550 0.001 0.000 0.283 164 Y C 2.150 178.028 175.900 -0.036 0.000 1.191 164 Y CA 1.649 59.713 58.100 -0.060 0.000 1.199 164 Y CB -0.719 37.713 38.460 -0.047 0.000 0.972 164 Y HN 0.330 nan 8.280 nan 0.000 0.527 165 R N 1.064 121.080 120.500 -0.807 0.000 2.395 165 R HA 0.083 4.423 4.340 0.000 0.000 0.203 165 R C -0.426 175.789 176.300 -0.141 0.000 1.076 165 R CA 0.453 56.279 56.100 -0.458 0.000 1.059 165 R CB -0.351 29.602 30.300 -0.578 0.000 0.860 165 R HN 0.524 nan 8.270 nan 0.000 0.476 166 L N 1.272 122.430 121.223 -0.109 0.000 2.502 166 L HA 0.248 4.588 4.340 0.000 0.000 0.249 166 L C -0.202 176.606 176.870 -0.103 0.000 1.446 166 L CA -0.339 54.470 54.840 -0.052 0.000 0.887 166 L CB 1.538 43.533 42.059 -0.106 0.000 1.126 166 L HN -0.059 nan 8.230 nan 0.000 0.509 167 K N 0.403 120.805 120.400 0.004 0.000 2.878 167 K HA -0.047 4.274 4.320 0.000 0.000 0.242 167 K C 0.909 177.533 176.600 0.039 0.000 0.985 167 K CA 0.269 56.562 56.287 0.010 0.000 1.168 167 K CB -0.285 32.244 32.500 0.048 0.000 0.993 167 K HN 0.570 nan 8.250 nan 0.000 0.476 168 H N -2.200 116.878 119.070 0.013 0.000 3.058 168 H HA 0.264 4.820 4.556 0.001 0.000 0.266 168 H C -0.061 175.272 175.328 0.009 0.000 1.135 168 H CA -0.531 55.525 56.048 0.014 0.000 1.174 168 H CB 0.113 29.888 29.762 0.022 0.000 1.581 168 H HN 0.018 nan 8.280 nan 0.000 0.553 169 L N 1.202 122.159 121.223 -0.444 0.000 2.325 169 L HA 0.456 4.796 4.340 0.000 0.000 0.279 169 L C -0.150 176.620 176.870 -0.166 0.000 1.054 169 L CA -0.821 53.805 54.840 -0.356 0.000 0.804 169 L CB 1.531 43.352 42.059 -0.397 0.000 1.200 169 L HN 0.321 nan 8.230 nan 0.000 0.436 170 S N 3.392 119.005 115.700 -0.144 0.000 2.503 170 S HA 0.513 4.983 4.470 0.000 0.000 0.301 170 S C -2.032 172.477 174.600 -0.153 0.000 1.087 170 S CA -1.558 56.573 58.200 -0.116 0.000 1.042 170 S CB 1.784 64.933 63.200 -0.086 0.000 1.043 170 S HN 0.416 nan 8.310 nan 0.000 0.489 171 P HA -0.039 nan 4.420 nan 0.000 0.223 171 P C 0.994 178.204 177.300 -0.150 0.000 1.144 171 P CA 1.121 64.150 63.100 -0.117 0.000 0.783 171 P CB -0.038 31.617 31.700 -0.075 0.000 0.771 172 T N -1.467 112.995 114.554 -0.154 0.000 2.904 172 T HA -0.105 4.245 4.350 0.000 0.000 0.267 172 T C 1.312 175.844 174.700 -0.280 0.000 1.059 172 T CA 1.131 63.132 62.100 -0.165 0.000 1.137 172 T CB -0.706 68.092 68.868 -0.117 0.000 0.879 172 T HN 0.179 nan 8.240 nan 0.000 0.467 173 D N 1.734 121.893 120.400 -0.401 0.000 2.077 173 D HA -0.060 4.580 4.640 0.000 0.000 0.193 173 D C -0.597 174.967 176.300 -1.227 0.000 0.989 173 D CA 1.338 54.879 54.000 -0.765 0.000 0.831 173 D CB -1.569 38.765 40.800 -0.777 0.000 0.979 173 D HN 0.265 nan 8.370 nan 0.000 0.449 174 P HA -0.123 nan 4.420 nan 0.000 0.217 174 P C 1.765 178.933 177.300 -0.220 0.000 1.151 174 P CA 0.825 63.578 63.100 -0.580 0.000 0.849 174 P CB 0.047 31.632 31.700 -0.191 0.000 0.787 175 V N -1.016 118.770 119.914 -0.212 0.000 2.453 175 V HA -0.179 3.941 4.120 0.000 0.000 0.247 175 V C 2.320 178.378 176.094 -0.061 0.000 1.048 175 V CA 1.298 63.553 62.300 -0.076 0.000 1.049 175 V CB -1.135 30.645 31.823 -0.071 0.000 0.672 175 V HN 0.064 nan 8.190 nan 0.000 0.457 176 L N -0.620 120.498 121.223 -0.176 0.000 2.093 176 L HA -0.091 4.249 4.340 0.000 0.000 0.208 176 L C 2.165 179.080 176.870 0.075 0.000 1.085 176 L CA 1.931 56.720 54.840 -0.085 0.000 0.755 176 L CB -0.614 41.353 42.059 -0.153 0.000 0.904 176 L HN 0.356 nan 8.230 nan 0.000 0.435 177 W N -0.376 120.941 121.300 0.029 0.000 2.381 177 W HA -0.071 4.590 4.660 0.001 0.000 0.301 177 W C 2.397 178.934 176.519 0.029 0.000 1.205 177 W CA 0.726 58.083 57.345 0.019 0.000 1.285 177 W CB -1.158 28.315 29.460 0.020 0.000 1.133 177 W HN 0.164 nan 8.180 nan 0.000 0.521 178 L N 0.033 121.420 121.223 0.274 0.000 2.056 178 L HA -0.146 4.194 4.340 0.000 0.000 0.207 178 L C 2.727 179.702 176.870 0.176 0.000 1.078 178 L CA 1.066 56.039 54.840 0.222 0.000 0.749 178 L CB -0.813 41.368 42.059 0.204 0.000 0.901 178 L HN -0.170 nan 8.230 nan 0.000 0.433 179 R N -0.035 120.544 120.500 0.133 0.000 2.120 179 R HA -0.074 4.267 4.340 0.000 0.000 0.234 179 R C 2.429 178.793 176.300 0.106 0.000 1.123 179 R CA 1.158 57.323 56.100 0.108 0.000 0.975 179 R CB -0.744 29.598 30.300 0.071 0.000 0.866 179 R HN 0.331 nan 8.270 nan 0.000 0.446 180 S N 0.710 116.475 115.700 0.108 0.000 2.344 180 S HA -0.141 4.329 4.470 0.000 0.000 0.217 180 S C 2.139 176.767 174.600 0.046 0.000 1.033 180 S CA 1.639 59.888 58.200 0.082 0.000 1.017 180 S CB -0.655 62.603 63.200 0.097 0.000 0.941 180 S HN 0.345 nan 8.310 nan 0.000 0.430 181 V N 2.163 122.074 119.914 -0.006 0.000 2.287 181 V HA -0.203 3.918 4.120 0.000 0.000 0.248 181 V C 1.921 178.015 176.094 0.001 0.000 1.053 181 V CA 2.679 64.905 62.300 -0.122 0.000 1.027 181 V CB -0.994 30.569 31.823 -0.433 0.000 0.646 181 V HN 0.393 nan 8.190 nan 0.000 0.447 182 D N -0.424 120.053 120.400 0.130 0.000 2.311 182 D HA -0.185 4.456 4.640 0.000 0.000 0.212 182 D C 2.206 178.623 176.300 0.194 0.000 0.972 182 D CA 1.461 55.618 54.000 0.261 0.000 0.887 182 D CB -0.221 40.775 40.800 0.326 0.000 0.915 182 D HN 0.632 nan 8.370 nan 0.000 0.497 183 R N -0.388 120.191 120.500 0.132 0.000 2.052 183 R HA -0.060 4.281 4.340 0.000 0.000 0.224 183 R C 2.339 178.704 176.300 0.109 0.000 1.149 183 R CA 1.393 57.559 56.100 0.110 0.000 0.962 183 R CB -0.306 30.042 30.300 0.081 0.000 0.856 183 R HN 0.195 nan 8.270 nan 0.000 0.433 184 S N 0.931 116.688 115.700 0.096 0.000 2.399 184 S HA -0.137 4.333 4.470 0.000 0.000 0.231 184 S C 1.982 176.705 174.600 0.206 0.000 1.022 184 S CA 0.812 59.075 58.200 0.106 0.000 0.983 184 S CB -0.421 62.834 63.200 0.091 0.000 0.803 184 S HN 0.278 nan 8.310 nan 0.000 0.480 185 L N 1.320 122.706 121.223 0.272 0.000 2.263 185 L HA 0.154 4.494 4.340 0.000 0.000 0.216 185 L C 1.415 178.552 176.870 0.445 0.000 1.111 185 L CA 1.210 56.351 54.840 0.501 0.000 0.773 185 L CB -0.884 41.360 42.059 0.310 0.000 0.906 185 L HN 0.447 nan 8.230 nan 0.000 0.439 186 L N -0.244 121.120 121.223 0.234 0.000 2.919 186 L HA -0.018 4.322 4.340 0.000 0.000 0.242 186 L C 0.699 177.571 176.870 0.003 0.000 1.366 186 L CA -0.024 54.902 54.840 0.142 0.000 1.212 186 L CB -0.501 41.627 42.059 0.115 0.000 1.604 186 L HN 0.181 nan 8.230 nan 0.000 0.433 187 L N 0.655 121.802 121.223 -0.127 0.000 2.968 187 L HA 0.116 4.456 4.340 0.000 0.000 0.235 187 L C 0.318 176.886 176.870 -0.503 0.000 1.323 187 L CA -0.388 54.183 54.840 -0.448 0.000 1.159 187 L CB -0.324 41.142 42.059 -0.988 0.000 1.523 187 L HN 0.441 nan 8.230 nan 0.000 0.468 188 Q N 0.441 120.129 119.800 -0.187 0.000 2.956 188 Q HA -0.259 4.082 4.340 0.000 0.000 0.284 188 Q C 1.289 177.217 176.000 -0.120 0.000 1.696 188 Q CA 1.677 57.429 55.803 -0.085 0.000 0.423 188 Q CB -0.379 28.326 28.738 -0.055 0.000 1.213 188 Q HN 0.753 nan 8.270 nan 0.000 0.544 189 G N -0.546 108.271 108.800 0.029 0.000 2.217 189 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 189 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 189 G C 0.360 175.415 174.900 0.259 0.000 0.990 189 G CA 0.355 45.500 45.100 0.075 0.000 0.627 189 G HN 0.467 nan 8.290 nan 0.000 0.522 190 W N 0.913 122.245 121.300 0.054 0.000 2.630 190 W HA 0.412 5.072 4.660 -0.000 0.000 0.275 190 W C 1.512 178.097 176.519 0.110 0.000 1.192 190 W CA 1.312 58.701 57.345 0.074 0.000 1.410 190 W CB 0.077 29.611 29.460 0.122 0.000 1.075 190 W HN 0.682 nan 8.180 nan 0.000 0.581 191 Q N -0.894 119.135 119.800 0.382 0.000 2.430 191 Q HA 0.148 4.488 4.340 0.000 0.000 0.253 191 Q C -0.462 175.678 176.000 0.233 0.000 0.945 191 Q CA -0.401 55.596 55.803 0.324 0.000 0.964 191 Q CB 1.343 30.376 28.738 0.491 0.000 1.460 191 Q HN -0.184 nan 8.270 nan 0.000 0.428 192 D N 1.285 121.789 120.400 0.174 0.000 2.347 192 D HA -0.006 4.635 4.640 0.000 0.000 0.213 192 D C -0.462 175.915 176.300 0.128 0.000 0.985 192 D CA 0.964 55.039 54.000 0.126 0.000 0.879 192 D CB 0.796 41.651 40.800 0.092 0.000 0.919 192 D HN 0.579 nan 8.370 nan 0.000 0.526 193 Q N -0.863 119.037 119.800 0.166 0.000 2.389 193 Q HA 0.510 4.851 4.340 0.000 0.000 0.277 193 Q C -0.524 175.598 176.000 0.203 0.000 1.082 193 Q CA -0.801 55.093 55.803 0.152 0.000 0.810 193 Q CB 2.235 31.048 28.738 0.124 0.000 1.374 193 Q HN 0.044 nan 8.270 nan 0.000 0.422 194 G N 1.325 110.225 108.800 0.166 0.000 2.398 194 G HA2 0.059 4.020 3.960 0.000 0.000 0.246 194 G HA3 0.059 4.020 3.960 0.000 0.000 0.246 194 G C -0.108 174.910 174.900 0.196 0.000 1.289 194 G CA -0.155 45.061 45.100 0.193 0.000 0.869 194 G HN 0.686 nan 8.290 nan 0.000 0.543 195 F N 3.057 123.051 119.950 0.074 0.000 2.074 195 F HA 0.174 4.702 4.527 0.001 0.000 0.293 195 F C 1.779 177.520 175.800 -0.100 0.000 1.116 195 F CA 0.060 58.012 58.000 -0.080 0.000 1.212 195 F CB -0.181 38.591 39.000 -0.380 0.000 0.998 195 F HN 0.304 nan 8.300 nan 0.000 0.471 196 I N 2.783 123.288 120.570 -0.109 0.000 3.022 196 I HA -0.061 4.109 4.170 0.000 0.000 0.290 196 I C 0.153 176.172 176.117 -0.164 0.000 1.212 196 I CA 0.670 61.870 61.300 -0.166 0.000 1.377 196 I CB -0.874 37.145 38.000 0.031 0.000 1.417 196 I HN 0.283 nan 8.210 nan 0.000 0.540 197 T N 3.041 117.449 114.554 -0.244 0.000 2.865 197 T HA 0.440 4.790 4.350 0.000 0.000 0.294 197 T C -2.192 172.465 174.700 -0.072 0.000 1.119 197 T CA -1.841 60.176 62.100 -0.138 0.000 1.007 197 T CB 2.046 70.813 68.868 -0.169 0.000 1.225 197 T HN 0.050 nan 8.240 nan 0.000 0.515 198 P HA -0.133 nan 4.420 nan 0.000 0.211 198 P C 1.810 179.185 177.300 0.126 0.000 1.181 198 P CA 2.338 65.484 63.100 0.077 0.000 0.929 198 P CB -0.466 31.292 31.700 0.097 0.000 0.789 199 A N -0.734 122.171 122.820 0.141 0.000 1.903 199 A HA -0.331 3.990 4.320 0.000 0.000 0.219 199 A C 2.082 179.775 177.584 0.182 0.000 1.191 199 A CA 2.675 54.865 52.037 0.254 0.000 0.638 199 A CB -1.987 17.062 19.000 0.080 0.000 0.823 199 A HN 0.269 nan 8.150 nan 0.000 0.451 200 N N -0.518 118.155 118.700 -0.046 0.000 2.120 200 N HA -0.095 4.646 4.740 0.000 0.000 0.188 200 N C 1.563 177.102 175.510 0.048 0.000 1.024 200 N CA 1.293 54.255 53.050 -0.146 0.000 0.852 200 N CB -0.242 37.788 38.487 -0.760 0.000 1.003 200 N HN 0.288 nan 8.380 nan 0.000 0.424 201 V N 0.788 120.721 119.914 0.032 0.000 2.287 201 V HA -0.207 3.914 4.120 0.000 0.000 0.248 201 V C 2.260 178.454 176.094 0.165 0.000 1.053 201 V CA 1.355 63.712 62.300 0.095 0.000 1.027 201 V CB -0.574 31.281 31.823 0.055 0.000 0.646 201 V HN 0.150 nan 8.190 nan 0.000 0.447 202 V N -0.448 119.573 119.914 0.180 0.000 2.255 202 V HA -0.316 3.804 4.120 0.000 0.000 0.247 202 V C 2.188 178.424 176.094 0.235 0.000 1.051 202 V CA 2.609 65.028 62.300 0.198 0.000 1.018 202 V CB -0.851 31.100 31.823 0.214 0.000 0.641 202 V HN 0.552 nan 8.190 nan 0.000 0.445 203 F N 0.270 120.311 119.950 0.152 0.000 2.120 203 F HA -0.256 4.271 4.527 0.000 0.000 0.300 203 F C 2.099 177.953 175.800 0.091 0.000 1.095 203 F CA 2.071 60.143 58.000 0.120 0.000 1.249 203 F CB -0.200 38.875 39.000 0.125 0.000 0.995 203 F HN 0.137 nan 8.300 nan 0.000 0.480 204 L N -0.418 121.004 121.223 0.331 0.000 2.056 204 L HA -0.185 4.156 4.340 0.000 0.000 0.207 204 L C 2.207 179.143 176.870 0.111 0.000 1.078 204 L CA 1.818 56.805 54.840 0.246 0.000 0.749 204 L CB -1.375 40.857 42.059 0.289 0.000 0.901 204 L HN 0.371 nan 8.230 nan 0.000 0.433 205 Y N -0.650 119.639 120.300 -0.019 0.000 2.274 205 Y HA -0.259 4.291 4.550 0.000 0.000 0.290 205 Y C 2.472 178.251 175.900 -0.202 0.000 1.145 205 Y CA 2.061 60.087 58.100 -0.124 0.000 1.203 205 Y CB -0.303 38.052 38.460 -0.175 0.000 0.984 205 Y HN 0.274 nan 8.280 nan 0.000 0.533 206 M N -0.354 119.053 119.600 -0.320 0.000 2.065 206 M HA -0.235 4.245 4.480 0.000 0.000 0.259 206 M C 1.963 178.026 176.300 -0.395 0.000 1.069 206 M CA 1.996 57.031 55.300 -0.443 0.000 1.110 206 M CB -0.506 31.856 32.600 -0.396 0.000 1.328 206 M HN 0.478 nan 8.290 nan 0.000 0.405 207 L N -0.422 120.617 121.223 -0.306 0.000 1.976 207 L HA -0.292 4.048 4.340 0.000 0.000 0.209 207 L C 2.674 179.464 176.870 -0.133 0.000 1.071 207 L CA 1.552 56.275 54.840 -0.195 0.000 0.746 207 L CB -1.167 40.830 42.059 -0.104 0.000 0.890 207 L HN 0.433 nan 8.230 nan 0.000 0.432 208 C N -0.487 118.768 119.300 -0.075 0.000 2.375 208 C HA -0.264 4.196 4.460 0.000 0.000 0.274 208 C C 2.954 177.945 174.990 0.001 0.000 1.190 208 C CA 1.091 60.131 59.018 0.037 0.000 1.775 208 C CB -1.193 26.648 27.740 0.168 0.000 2.067 208 C HN 0.473 nan 8.230 nan 0.000 0.463 209 R N 0.764 121.069 120.500 -0.326 0.000 2.168 209 R HA -0.203 4.137 4.340 0.000 0.000 0.242 209 R C 1.110 177.347 176.300 -0.104 0.000 1.123 209 R CA 2.422 58.259 56.100 -0.438 0.000 0.928 209 R CB -0.425 29.417 30.300 -0.763 0.000 0.873 209 R HN 0.530 nan 8.270 nan 0.000 0.434 210 D N -0.714 119.613 120.400 -0.121 0.000 2.325 210 D HA 0.051 4.691 4.640 0.000 0.000 0.225 210 D C 1.013 177.302 176.300 -0.019 0.000 1.096 210 D CA 0.219 54.188 54.000 -0.052 0.000 0.844 210 D CB 0.938 41.695 40.800 -0.070 0.000 0.925 210 D HN 0.126 nan 8.370 nan 0.000 0.513 211 V N 0.191 120.105 119.914 -0.001 0.000 2.996 211 V HA 0.060 4.180 4.120 0.000 0.000 0.235 211 V C 0.839 176.954 176.094 0.035 0.000 1.205 211 V CA -0.028 62.278 62.300 0.010 0.000 1.225 211 V CB 0.895 32.717 31.823 -0.002 0.000 0.995 211 V HN 0.071 nan 8.190 nan 0.000 0.484 212 I N 2.464 123.077 120.570 0.071 0.000 2.671 212 I HA 0.032 4.203 4.170 0.000 0.000 0.285 212 I C 0.911 177.055 176.117 0.044 0.000 1.148 212 I CA 0.999 62.340 61.300 0.068 0.000 1.386 212 I CB -0.237 37.827 38.000 0.106 0.000 1.406 212 I HN 0.192 nan 8.210 nan 0.000 0.540 213 S N 4.676 120.388 115.700 0.020 0.000 2.566 213 S HA 0.031 4.501 4.470 0.000 0.000 0.280 213 S C 1.477 176.071 174.600 -0.009 0.000 1.343 213 S CA 0.088 58.294 58.200 0.011 0.000 1.036 213 S CB 0.666 63.867 63.200 0.002 0.000 0.866 213 S HN 0.745 nan 8.310 nan 0.000 0.526 214 S N 2.364 118.068 115.700 0.006 0.000 2.496 214 S HA 0.106 4.577 4.470 0.000 0.000 0.224 214 S C 0.827 175.362 174.600 -0.108 0.000 0.996 214 S CA 0.221 58.421 58.200 -0.001 0.000 0.927 214 S CB -0.258 63.009 63.200 0.111 0.000 0.774 214 S HN 0.833 nan 8.310 nan 0.000 0.524 215 E N 1.514 121.669 120.200 -0.076 0.000 2.419 215 E HA 0.219 4.570 4.350 0.000 0.000 0.190 215 E C -0.669 175.858 176.600 -0.122 0.000 1.040 215 E CA -0.294 56.031 56.400 -0.125 0.000 0.900 215 E CB 0.478 30.161 29.700 -0.028 0.000 1.054 215 E HN 0.249 nan 8.360 nan 0.000 0.462 216 V N 1.942 121.789 119.914 -0.112 0.000 2.644 216 V HA -0.079 4.041 4.120 0.000 0.000 0.303 216 V C 0.926 176.976 176.094 -0.073 0.000 1.058 216 V CA 0.855 63.113 62.300 -0.070 0.000 1.228 216 V CB 0.314 32.104 31.823 -0.055 0.000 0.861 216 V HN 0.283 nan 8.190 nan 0.000 0.484 217 G N 4.262 113.043 108.800 -0.032 0.000 2.547 217 G HA2 0.562 4.523 3.960 0.000 0.000 0.327 217 G HA3 0.562 4.523 3.960 0.000 0.000 0.327 217 G C -0.234 174.678 174.900 0.021 0.000 1.118 217 G CA 0.440 45.531 45.100 -0.016 0.000 1.022 217 G HN 1.796 nan 8.290 nan 0.000 0.464 218 S N 1.506 117.235 115.700 0.047 0.000 2.864 218 S HA -0.149 4.321 4.470 0.000 0.000 0.856 218 S C 0.561 175.238 174.600 0.127 0.000 0.893 218 S CA 0.349 58.608 58.200 0.098 0.000 1.458 218 S CB -0.979 62.265 63.200 0.073 0.000 1.046 218 S HN 1.025 nan 8.310 nan 0.000 0.226 219 D N 1.746 122.273 120.400 0.212 0.000 2.149 219 D HA -0.223 4.417 4.640 0.000 0.000 0.198 219 D C 1.525 177.857 176.300 0.053 0.000 0.990 219 D CA 1.896 56.032 54.000 0.226 0.000 0.839 219 D CB -0.746 40.314 40.800 0.433 0.000 0.948 219 D HN 0.836 nan 8.370 nan 0.000 0.460 220 H N 0.988 120.032 119.070 -0.044 0.000 2.353 220 H HA -0.178 4.378 4.556 0.000 0.000 0.298 220 H C 1.904 177.159 175.328 -0.121 0.000 1.103 220 H CA 2.057 58.025 56.048 -0.134 0.000 1.293 220 H CB 0.073 29.785 29.762 -0.083 0.000 1.372 220 H HN 0.471 nan 8.280 nan 0.000 0.501 221 E N -0.179 120.051 120.200 0.049 0.000 2.106 221 E HA -0.137 4.213 4.350 0.000 0.000 0.192 221 E C 2.383 178.957 176.600 -0.044 0.000 0.984 221 E CA 0.690 57.096 56.400 0.009 0.000 0.806 221 E CB -0.024 29.700 29.700 0.041 0.000 0.750 221 E HN 0.310 nan 8.360 nan 0.000 0.458 222 L N 1.533 122.741 121.223 -0.025 0.000 1.988 222 L HA -0.199 4.141 4.340 0.000 0.000 0.207 222 L C 2.531 179.374 176.870 -0.045 0.000 1.071 222 L CA 2.144 56.995 54.840 0.018 0.000 0.744 222 L CB -0.924 41.210 42.059 0.125 0.000 0.893 222 L HN 0.219 nan 8.230 nan 0.000 0.433 223 Q N -0.943 118.690 119.800 -0.278 0.000 2.197 223 Q HA -0.258 4.082 4.340 0.000 0.000 0.207 223 Q C 1.990 177.819 176.000 -0.285 0.000 0.984 223 Q CA 1.952 57.448 55.803 -0.511 0.000 0.869 223 Q CB -0.139 27.888 28.738 -1.184 0.000 0.906 223 Q HN 0.671 nan 8.270 nan 0.000 0.426 224 A N -0.086 122.574 122.820 -0.267 0.000 1.841 224 A HA -0.134 4.186 4.320 0.000 0.000 0.214 224 A C 2.133 179.702 177.584 -0.025 0.000 1.195 224 A CA 1.431 53.377 52.037 -0.151 0.000 0.611 224 A CB -1.091 17.816 19.000 -0.155 0.000 0.835 224 A HN 0.348 nan 8.150 nan 0.000 0.443 225 V N -0.336 119.564 119.914 -0.022 0.000 2.407 225 V HA -0.175 3.945 4.120 0.000 0.000 0.248 225 V C 2.384 178.513 176.094 0.059 0.000 1.055 225 V CA 2.205 64.509 62.300 0.007 0.000 1.049 225 V CB -0.378 31.450 31.823 0.010 0.000 0.662 225 V HN 0.550 nan 8.190 nan 0.000 0.455 226 L N -0.507 120.767 121.223 0.085 0.000 2.046 226 L HA -0.090 4.250 4.340 0.000 0.000 0.208 226 L C 2.112 179.099 176.870 0.195 0.000 1.077 226 L CA 2.058 56.994 54.840 0.160 0.000 0.747 226 L CB -0.574 41.617 42.059 0.220 0.000 0.896 226 L HN 0.273 nan 8.230 nan 0.000 0.432 227 L N -0.839 120.484 121.223 0.166 0.000 2.217 227 L HA -0.099 4.241 4.340 0.000 0.000 0.211 227 L C 2.388 179.482 176.870 0.373 0.000 1.107 227 L CA 1.712 56.711 54.840 0.266 0.000 0.783 227 L CB -1.299 40.853 42.059 0.154 0.000 0.919 227 L HN 0.282 nan 8.230 nan 0.000 0.442 228 T N -1.863 112.818 114.554 0.212 0.000 2.737 228 T HA -0.188 4.162 4.350 0.000 0.000 0.265 228 T C 2.084 176.877 174.700 0.155 0.000 1.038 228 T CA 1.597 63.739 62.100 0.070 0.000 1.144 228 T CB -0.426 68.327 68.868 -0.191 0.000 0.866 228 T HN 0.363 nan 8.240 nan 0.000 0.434 229 C N 1.022 120.412 119.300 0.151 0.000 2.413 229 C HA -0.033 4.427 4.460 0.000 0.000 0.276 229 C C 2.646 177.800 174.990 0.274 0.000 1.236 229 C CA 0.403 59.523 59.018 0.171 0.000 1.735 229 C CB -1.350 26.482 27.740 0.152 0.000 2.031 229 C HN 0.480 nan 8.230 nan 0.000 0.474 230 L N -0.072 121.369 121.223 0.363 0.000 2.042 230 L HA -0.164 4.176 4.340 0.000 0.000 0.210 230 L C 2.338 179.538 176.870 0.549 0.000 1.076 230 L CA 1.942 57.084 54.840 0.503 0.000 0.749 230 L CB -1.087 41.326 42.059 0.589 0.000 0.893 230 L HN 0.470 nan 8.230 nan 0.000 0.432 231 Y N -0.140 120.317 120.300 0.261 0.000 2.128 231 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 231 Y C 2.242 178.096 175.900 -0.076 0.000 1.154 231 Y CA 2.071 60.020 58.100 -0.252 0.000 1.149 231 Y CB -0.494 37.814 38.460 -0.254 0.000 0.976 231 Y HN 0.191 nan 8.280 nan 0.000 0.505 232 L N -1.136 120.081 121.223 -0.009 0.000 2.083 232 L HA -0.245 4.095 4.340 0.000 0.000 0.209 232 L C 2.481 179.409 176.870 0.095 0.000 1.083 232 L CA 1.535 56.363 54.840 -0.019 0.000 0.752 232 L CB -0.817 41.291 42.059 0.081 0.000 0.899 232 L HN 0.120 nan 8.230 nan 0.000 0.433 233 S N -1.170 114.661 115.700 0.217 0.000 2.368 233 S HA -0.186 4.284 4.470 0.000 0.000 0.225 233 S C 1.885 176.454 174.600 -0.050 0.000 1.030 233 S CA 1.262 59.614 58.200 0.253 0.000 0.999 233 S CB -0.341 63.138 63.200 0.465 0.000 0.844 233 S HN 0.324 nan 8.310 nan 0.000 0.459 234 Y N 2.096 122.134 120.300 -0.437 0.000 2.163 234 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 234 Y C 2.957 178.629 175.900 -0.380 0.000 1.136 234 Y CA 1.391 58.931 58.100 -0.935 0.000 1.147 234 Y CB -0.554 37.252 38.460 -1.090 0.000 0.987 234 Y HN 0.178 nan 8.280 nan 0.000 0.509 235 S N -0.820 114.787 115.700 -0.155 0.000 2.365 235 S HA -0.284 4.186 4.470 0.000 0.000 0.225 235 S C 1.762 176.377 174.600 0.025 0.000 1.039 235 S CA 1.866 60.007 58.200 -0.098 0.000 1.033 235 S CB -0.777 62.271 63.200 -0.254 0.000 0.887 235 S HN 0.534 nan 8.310 nan 0.000 0.447 236 Y N 0.596 120.840 120.300 -0.094 0.000 2.269 236 Y HA 0.150 4.701 4.550 0.000 0.000 0.294 236 Y C 1.998 177.811 175.900 -0.145 0.000 1.120 236 Y CA 1.019 59.070 58.100 -0.082 0.000 1.159 236 Y CB 0.081 38.532 38.460 -0.015 0.000 1.024 236 Y HN 0.118 nan 8.280 nan 0.000 0.532 237 M N -0.098 119.478 119.600 -0.040 0.000 2.382 237 M HA 0.257 4.737 4.480 0.000 0.000 0.247 237 M C 0.968 177.370 176.300 0.169 0.000 1.104 237 M CA 0.268 55.533 55.300 -0.058 0.000 1.030 237 M CB -0.848 31.627 32.600 -0.209 0.000 1.424 237 M HN 0.160 nan 8.290 nan 0.000 0.486 238 G N 1.792 110.687 108.800 0.159 0.000 2.321 238 G HA2 -0.058 3.902 3.960 0.000 0.000 0.237 238 G HA3 -0.058 3.902 3.960 0.000 0.000 0.237 238 G C 0.787 175.869 174.900 0.303 0.000 1.282 238 G CA -0.202 45.092 45.100 0.325 0.000 0.886 238 G HN 0.377 nan 8.290 nan 0.000 0.528 239 N N 0.840 119.761 118.700 0.368 0.000 2.331 239 N HA -0.055 4.686 4.740 0.000 0.000 0.180 239 N C 0.760 176.350 175.510 0.133 0.000 1.019 239 N CA 0.673 53.849 53.050 0.211 0.000 0.881 239 N CB 0.223 38.840 38.487 0.216 0.000 0.972 239 N HN 0.555 nan 8.380 nan 0.000 0.435 240 E N 0.780 121.056 120.200 0.127 0.000 2.342 240 E HA 0.082 4.433 4.350 0.000 0.000 0.257 240 E C 1.490 177.993 176.600 -0.161 0.000 1.150 240 E CA -0.315 56.011 56.400 -0.123 0.000 0.926 240 E CB 0.972 30.388 29.700 -0.473 0.000 1.074 240 E HN 0.200 nan 8.360 nan 0.000 0.449 241 I N -2.038 118.431 120.570 -0.168 0.000 3.564 241 I HA 0.036 4.206 4.170 0.000 0.000 0.294 241 I C 0.272 176.285 176.117 -0.173 0.000 1.289 241 I CA 0.044 61.268 61.300 -0.127 0.000 1.325 241 I CB -0.013 37.935 38.000 -0.087 0.000 1.039 241 I HN 0.265 nan 8.210 nan 0.000 0.474 242 S N -1.225 114.267 115.700 -0.345 0.000 2.645 242 S HA 0.607 5.077 4.470 0.000 0.000 0.268 242 S C -1.299 172.866 174.600 -0.724 0.000 1.110 242 S CA -0.854 57.140 58.200 -0.342 0.000 0.823 242 S CB 1.033 64.125 63.200 -0.179 0.000 1.091 242 S HN 0.244 nan 8.310 nan 0.000 0.466 243 Y N -0.538 119.682 120.300 -0.133 0.000 2.597 243 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 243 Y C -2.645 173.124 175.900 -0.218 0.000 1.097 243 Y CA -1.650 56.324 58.100 -0.210 0.000 1.037 243 Y CB 1.042 39.356 38.460 -0.244 0.000 1.305 243 Y HN 0.591 nan 8.280 nan 0.000 0.463 244 P HA 0.220 nan 4.420 nan 0.000 0.276 244 P C -0.122 177.143 177.300 -0.058 0.000 1.261 244 P CA -0.490 62.439 63.100 -0.284 0.000 0.800 244 P CB 0.954 32.164 31.700 -0.816 0.000 1.066 245 L N 0.218 121.382 121.223 -0.099 0.000 2.664 245 L HA 0.176 4.516 4.340 0.000 0.000 0.233 245 L C 1.546 178.315 176.870 -0.167 0.000 1.113 245 L CA 0.918 55.625 54.840 -0.221 0.000 0.896 245 L CB -0.438 41.412 42.059 -0.348 0.000 1.163 245 L HN 0.167 nan 8.230 nan 0.000 0.497 246 K N 1.142 121.471 120.400 -0.117 0.000 2.001 246 K HA -0.097 4.224 4.320 0.000 0.000 0.214 246 K C -0.637 175.878 176.600 -0.142 0.000 1.050 246 K CA 1.879 58.101 56.287 -0.107 0.000 0.934 246 K CB -1.583 30.909 32.500 -0.015 0.000 0.718 246 K HN 0.361 nan 8.250 nan 0.000 0.443 247 P HA -0.080 nan 4.420 nan 0.000 0.242 247 P C 0.528 177.501 177.300 -0.546 0.000 1.197 247 P CA 1.095 63.983 63.100 -0.353 0.000 0.765 247 P CB 0.064 31.509 31.700 -0.425 0.000 0.936 248 F N -0.758 119.007 119.950 -0.307 0.000 2.559 248 F HA 0.192 4.719 4.527 0.000 0.000 0.286 248 F C 1.306 176.839 175.800 -0.446 0.000 1.108 248 F CA -0.214 57.596 58.000 -0.316 0.000 1.436 248 F CB -0.517 38.264 39.000 -0.365 0.000 1.130 248 F HN -0.226 nan 8.300 nan 0.000 0.584 249 L N 1.025 121.956 121.223 -0.486 0.000 2.385 249 L HA 0.267 4.608 4.340 0.000 0.000 0.285 249 L C 0.335 177.010 176.870 -0.325 0.000 1.125 249 L CA 0.193 54.665 54.840 -0.613 0.000 0.890 249 L CB 0.288 41.872 42.059 -0.792 0.000 1.251 249 L HN -0.024 nan 8.230 nan 0.000 0.445 250 V N 3.106 122.869 119.914 -0.251 0.000 3.644 250 V HA 0.157 4.277 4.120 0.000 0.000 0.267 250 V C 1.093 177.092 176.094 -0.157 0.000 1.277 250 V CA 0.036 62.206 62.300 -0.216 0.000 1.096 250 V CB -0.226 31.415 31.823 -0.304 0.000 0.828 250 V HN 0.754 nan 8.190 nan 0.000 0.446 251 E N 0.060 120.179 120.200 -0.135 0.000 2.374 251 E HA 0.117 4.467 4.350 0.000 0.000 0.260 251 E C 1.266 177.866 176.600 0.000 0.000 1.101 251 E CA 0.475 56.866 56.400 -0.015 0.000 0.907 251 E CB 1.365 31.068 29.700 0.004 0.000 1.014 251 E HN 0.137 nan 8.360 nan 0.000 0.427 252 S N 1.969 117.698 115.700 0.049 0.000 2.341 252 S HA -0.098 4.372 4.470 0.000 0.000 0.216 252 S C 1.006 175.610 174.600 0.006 0.000 1.034 252 S CA 0.288 58.497 58.200 0.015 0.000 0.964 252 S CB -0.030 63.180 63.200 0.016 0.000 0.882 252 S HN 0.678 nan 8.310 nan 0.000 0.469 253 C N 4.311 123.625 119.300 0.024 0.000 2.551 253 C HA 0.338 4.798 4.460 0.000 0.000 0.378 253 C C 1.718 176.735 174.990 0.044 0.000 1.101 253 C CA -0.519 58.519 59.018 0.035 0.000 1.360 253 C CB -2.116 25.649 27.740 0.041 0.000 1.895 253 C HN 0.611 nan 8.230 nan 0.000 0.540 254 K N 1.724 122.144 120.400 0.033 0.000 2.107 254 K HA -0.262 4.058 4.320 0.000 0.000 0.211 254 K C 2.059 178.748 176.600 0.147 0.000 1.049 254 K CA 2.351 58.660 56.287 0.037 0.000 0.927 254 K CB -0.097 32.448 32.500 0.075 0.000 0.714 254 K HN 0.882 nan 8.250 nan 0.000 0.452 255 E N 0.400 120.700 120.200 0.168 0.000 2.130 255 E HA -0.242 4.108 4.350 0.000 0.000 0.196 255 E C 1.776 178.483 176.600 0.178 0.000 0.998 255 E CA 1.284 57.806 56.400 0.204 0.000 0.806 255 E CB -0.047 29.731 29.700 0.129 0.000 0.738 255 E HN 0.369 nan 8.360 nan 0.000 0.459 256 A N 0.313 123.202 122.820 0.115 0.000 1.930 256 A HA -0.082 4.238 4.320 0.000 0.000 0.215 256 A C 1.930 179.545 177.584 0.052 0.000 1.176 256 A CA 0.872 52.955 52.037 0.078 0.000 0.632 256 A CB -0.764 18.268 19.000 0.053 0.000 0.819 256 A HN 0.512 nan 8.150 nan 0.000 0.445 257 F N -0.464 119.410 119.950 -0.126 0.000 2.095 257 F HA -0.234 4.294 4.527 0.001 0.000 0.298 257 F C 1.956 177.625 175.800 -0.218 0.000 1.104 257 F CA 1.955 59.794 58.000 -0.268 0.000 1.232 257 F CB -0.477 38.207 39.000 -0.526 0.000 0.987 257 F HN 0.406 nan 8.300 nan 0.000 0.475 258 W N 0.555 121.913 121.300 0.097 0.000 2.465 258 W HA -0.146 4.514 4.660 -0.000 0.000 0.268 258 W C 2.470 178.956 176.519 -0.056 0.000 1.242 258 W CA 0.709 58.063 57.345 0.015 0.000 1.248 258 W CB -0.374 29.155 29.460 0.114 0.000 1.118 258 W HN 0.072 nan 8.180 nan 0.000 0.587 259 D N 0.367 120.860 120.400 0.155 0.000 2.097 259 D HA -0.135 4.505 4.640 0.000 0.000 0.197 259 D C 2.086 178.391 176.300 0.009 0.000 0.984 259 D CA 1.159 55.209 54.000 0.083 0.000 0.826 259 D CB 0.000 40.838 40.800 0.064 0.000 0.973 259 D HN 0.145 nan 8.370 nan 0.000 0.460 260 R N -0.048 120.410 120.500 -0.071 0.000 2.083 260 R HA -0.132 4.208 4.340 0.000 0.000 0.237 260 R C 2.724 178.961 176.300 -0.104 0.000 1.137 260 R CA 1.336 57.373 56.100 -0.105 0.000 0.951 260 R CB -0.554 29.641 30.300 -0.175 0.000 0.851 260 R HN 0.288 nan 8.270 nan 0.000 0.434 261 C N 0.691 119.893 119.300 -0.163 0.000 2.391 261 C HA -0.154 4.306 4.460 0.000 0.000 0.276 261 C C 2.633 177.641 174.990 0.031 0.000 1.217 261 C CA 0.764 59.749 59.018 -0.055 0.000 1.766 261 C CB -0.954 26.831 27.740 0.074 0.000 2.046 261 C HN 0.461 nan 8.230 nan 0.000 0.475 262 L N 0.165 121.419 121.223 0.052 0.000 2.072 262 L HA -0.095 4.245 4.340 0.000 0.000 0.205 262 L C 2.669 179.550 176.870 0.018 0.000 1.079 262 L CA 1.372 56.239 54.840 0.045 0.000 0.752 262 L CB -0.677 41.413 42.059 0.053 0.000 0.906 262 L HN 0.331 nan 8.230 nan 0.000 0.436 263 S N -0.202 115.502 115.700 0.006 0.000 2.353 263 S HA -0.185 4.285 4.470 0.000 0.000 0.222 263 S C 2.003 176.597 174.600 -0.010 0.000 1.035 263 S CA 1.473 59.671 58.200 -0.003 0.000 1.025 263 S CB -0.414 62.781 63.200 -0.008 0.000 0.902 263 S HN 0.167 nan 8.310 nan 0.000 0.440 264 V N 2.070 121.973 119.914 -0.019 0.000 2.295 264 V HA -0.164 3.957 4.120 0.000 0.000 0.246 264 V C 2.121 178.202 176.094 -0.023 0.000 1.049 264 V CA 1.550 63.834 62.300 -0.025 0.000 1.024 264 V CB -0.694 31.111 31.823 -0.029 0.000 0.648 264 V HN 0.430 nan 8.190 nan 0.000 0.447 265 I N 0.610 121.176 120.570 -0.007 0.000 2.264 265 I HA -0.250 3.920 4.170 0.000 0.000 0.248 265 I C 2.292 178.407 176.117 -0.004 0.000 1.111 265 I CA 1.468 62.768 61.300 -0.001 0.000 1.382 265 I CB -0.427 37.589 38.000 0.025 0.000 1.060 265 I HN 0.396 nan 8.210 nan 0.000 0.418 266 N N 0.217 118.917 118.700 -0.001 0.000 2.396 266 N HA -0.096 4.644 4.740 0.000 0.000 0.180 266 N C 1.691 177.194 175.510 -0.011 0.000 1.028 266 N CA 0.874 53.923 53.050 -0.002 0.000 0.893 266 N CB 0.051 38.540 38.487 0.002 0.000 0.967 266 N HN 0.311 nan 8.380 nan 0.000 0.440 267 L N -0.300 120.912 121.223 -0.019 0.000 2.515 267 L HA 0.220 4.561 4.340 0.000 0.000 0.223 267 L C 0.797 177.643 176.870 -0.040 0.000 1.079 267 L CA 0.739 55.564 54.840 -0.026 0.000 0.857 267 L CB 0.035 42.080 42.059 -0.024 0.000 1.050 267 L HN -0.031 nan 8.230 nan 0.000 0.476 268 M N -0.937 118.633 119.600 -0.050 0.000 2.313 268 M HA 0.125 4.605 4.480 0.000 0.000 0.273 268 M C 2.209 178.459 176.300 -0.084 0.000 1.049 268 M CA 0.639 55.893 55.300 -0.078 0.000 1.004 268 M CB -0.688 31.846 32.600 -0.110 0.000 1.461 268 M HN 0.256 nan 8.290 nan 0.000 0.514 269 S N 0.605 116.273 115.700 -0.054 0.000 2.380 269 S HA -0.169 4.301 4.470 0.000 0.000 0.229 269 S C 1.973 176.561 174.600 -0.019 0.000 1.043 269 S CA 2.224 60.401 58.200 -0.037 0.000 1.038 269 S CB -0.474 62.730 63.200 0.007 0.000 0.872 269 S HN 0.432 nan 8.310 nan 0.000 0.456 270 S N 2.122 117.813 115.700 -0.015 0.000 2.355 270 S HA -0.016 4.454 4.470 0.000 0.000 0.222 270 S C 1.934 176.535 174.600 0.002 0.000 1.031 270 S CA 1.400 59.598 58.200 -0.003 0.000 0.993 270 S CB -0.365 62.821 63.200 -0.023 0.000 0.859 270 S HN 0.650 nan 8.310 nan 0.000 0.453 271 K N 0.822 121.210 120.400 -0.021 0.000 2.147 271 K HA 0.058 4.378 4.320 0.000 0.000 0.205 271 K C 2.097 178.729 176.600 0.054 0.000 1.049 271 K CA 1.069 57.378 56.287 0.037 0.000 0.936 271 K CB -0.246 32.266 32.500 0.019 0.000 0.722 271 K HN 0.332 nan 8.250 nan 0.000 0.446 272 M N 0.181 119.733 119.600 -0.081 0.000 2.159 272 M HA -0.151 4.329 4.480 0.000 0.000 0.263 272 M C 2.084 178.466 176.300 0.137 0.000 1.063 272 M CA 1.181 56.384 55.300 -0.163 0.000 1.110 272 M CB -0.128 32.167 32.600 -0.508 0.000 1.374 272 M HN 0.111 nan 8.290 nan 0.000 0.411 273 L N -0.114 121.219 121.223 0.183 0.000 2.162 273 L HA -0.070 4.270 4.340 0.000 0.000 0.205 273 L C 2.349 179.367 176.870 0.246 0.000 1.086 273 L CA 1.674 56.698 54.840 0.308 0.000 0.778 273 L CB -0.697 41.504 42.059 0.236 0.000 0.928 273 L HN 0.287 nan 8.230 nan 0.000 0.446 274 Q N -0.243 119.680 119.800 0.205 0.000 2.020 274 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 274 Q C 2.343 178.575 176.000 0.387 0.000 0.982 274 Q CA 2.366 58.306 55.803 0.228 0.000 0.838 274 Q CB -0.339 28.460 28.738 0.102 0.000 0.899 274 Q HN 0.621 nan 8.270 nan 0.000 0.423 275 I N 1.027 121.888 120.570 0.485 0.000 2.800 275 I HA -0.278 3.892 4.170 0.000 0.000 0.266 275 I C 1.455 177.728 176.117 0.261 0.000 1.249 275 I CA 0.860 62.373 61.300 0.354 0.000 1.458 275 I CB -0.006 38.088 38.000 0.158 0.000 1.093 275 I HN 0.267 nan 8.210 nan 0.000 0.466 276 N N 0.341 119.192 118.700 0.252 0.000 2.436 276 N HA 0.098 4.838 4.740 0.000 0.000 0.178 276 N C 1.706 177.278 175.510 0.104 0.000 1.026 276 N CA 1.140 54.279 53.050 0.148 0.000 0.880 276 N CB 0.136 38.745 38.487 0.203 0.000 1.061 276 N HN 0.366 nan 8.380 nan 0.000 0.434 277 A N -0.136 122.771 122.820 0.144 0.000 2.132 277 A HA 0.001 4.321 4.320 0.000 0.000 0.213 277 A C 0.331 177.992 177.584 0.128 0.000 1.154 277 A CA 0.571 52.675 52.037 0.111 0.000 0.753 277 A CB 0.167 19.228 19.000 0.103 0.000 0.826 277 A HN 0.074 nan 8.150 nan 0.000 0.469 278 D N -1.114 119.400 120.400 0.190 0.000 2.438 278 D HA 0.380 5.020 4.640 0.000 0.000 0.257 278 D C -2.151 174.323 176.300 0.289 0.000 1.148 278 D CA -2.154 51.985 54.000 0.231 0.000 0.902 278 D CB 1.271 42.219 40.800 0.247 0.000 1.062 278 D HN -0.082 nan 8.370 nan 0.000 0.518 279 P HA -0.181 nan 4.420 nan 0.000 0.217 279 P C 0.705 178.142 177.300 0.228 0.000 1.151 279 P CA 1.315 64.544 63.100 0.215 0.000 0.849 279 P CB 0.226 32.003 31.700 0.129 0.000 0.787 280 H N -3.241 115.932 119.070 0.172 0.000 2.389 280 H HA -0.140 4.416 4.556 0.000 0.000 0.299 280 H C 1.840 177.295 175.328 0.212 0.000 1.081 280 H CA 1.205 57.348 56.048 0.157 0.000 1.345 280 H CB -1.045 28.791 29.762 0.123 0.000 1.393 280 H HN 0.173 nan 8.280 nan 0.000 0.520 281 Y N 0.097 120.535 120.300 0.230 0.000 2.314 281 Y HA -0.175 4.375 4.550 0.000 0.000 0.293 281 Y C 2.038 178.047 175.900 0.182 0.000 1.129 281 Y CA 0.631 58.830 58.100 0.165 0.000 1.201 281 Y CB -0.706 37.837 38.460 0.137 0.000 0.999 281 Y HN 0.189 nan 8.280 nan 0.000 0.541 282 F N 0.508 120.426 119.950 -0.053 0.000 2.134 282 F HA -0.152 4.375 4.527 0.000 0.000 0.299 282 F C 2.195 177.968 175.800 -0.045 0.000 1.097 282 F CA 2.224 60.150 58.000 -0.123 0.000 1.264 282 F CB -0.837 38.139 39.000 -0.040 0.000 1.001 282 F HN -0.058 nan 8.300 nan 0.000 0.479 283 T N 0.132 114.636 114.554 -0.084 0.000 2.777 283 T HA -0.199 4.152 4.350 0.000 0.000 0.266 283 T C 1.883 176.553 174.700 -0.050 0.000 1.040 283 T CA 1.663 63.696 62.100 -0.113 0.000 1.141 283 T CB -0.235 68.606 68.868 -0.044 0.000 0.868 283 T HN 0.378 nan 8.240 nan 0.000 0.444 284 Q N 0.153 119.945 119.800 -0.013 0.000 2.050 284 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 284 Q C 2.560 178.528 176.000 -0.054 0.000 0.980 284 Q CA 1.217 57.028 55.803 0.013 0.000 0.840 284 Q CB -0.291 28.517 28.738 0.117 0.000 0.898 284 Q HN 0.350 nan 8.270 nan 0.000 0.424 285 V N 0.520 120.337 119.914 -0.162 0.000 2.270 285 V HA -0.250 3.871 4.120 0.000 0.000 0.245 285 V C 1.922 177.934 176.094 -0.136 0.000 1.043 285 V CA 1.842 64.056 62.300 -0.144 0.000 1.014 285 V CB -0.717 30.938 31.823 -0.280 0.000 0.645 285 V HN 0.335 nan 8.190 nan 0.000 0.447 286 F N 1.236 120.935 119.950 -0.419 0.000 2.091 286 F HA -0.274 4.254 4.527 0.000 0.000 0.299 286 F C 2.767 178.394 175.800 -0.288 0.000 1.103 286 F CA 2.092 59.827 58.000 -0.442 0.000 1.228 286 F CB -0.623 37.971 39.000 -0.677 0.000 0.984 286 F HN 0.120 nan 8.300 nan 0.000 0.477 287 S N 0.075 115.641 115.700 -0.223 0.000 2.351 287 S HA -0.236 4.235 4.470 0.000 0.000 0.220 287 S C 1.931 176.363 174.600 -0.281 0.000 1.035 287 S CA 1.780 59.833 58.200 -0.245 0.000 1.031 287 S CB -0.806 62.359 63.200 -0.059 0.000 0.928 287 S HN 0.540 nan 8.310 nan 0.000 0.433 288 D N 1.026 121.325 120.400 -0.168 0.000 2.133 288 D HA -0.148 4.493 4.640 0.000 0.000 0.192 288 D C 1.952 178.076 176.300 -0.292 0.000 1.001 288 D CA 1.397 55.324 54.000 -0.122 0.000 0.844 288 D CB -0.612 40.205 40.800 0.029 0.000 0.944 288 D HN 0.374 nan 8.370 nan 0.000 0.447 289 L N 1.483 122.396 121.223 -0.518 0.000 2.046 289 L HA -0.164 4.176 4.340 0.000 0.000 0.208 289 L C 2.174 178.659 176.870 -0.641 0.000 1.077 289 L CA 1.828 56.091 54.840 -0.962 0.000 0.747 289 L CB -0.531 40.920 42.059 -1.013 0.000 0.896 289 L HN -0.114 nan 8.230 nan 0.000 0.432 290 K N -0.743 119.280 120.400 -0.628 0.000 2.103 290 K HA -0.170 4.150 4.320 0.000 0.000 0.207 290 K C 1.045 177.456 176.600 -0.316 0.000 1.048 290 K CA 1.617 57.591 56.287 -0.522 0.000 0.930 290 K CB -0.086 32.023 32.500 -0.653 0.000 0.716 290 K HN 0.439 nan 8.250 nan 0.000 0.444 291 N N 0.963 119.504 118.700 -0.264 0.000 2.276 291 N HA -0.046 4.694 4.740 0.000 0.000 0.212 291 N C 0.483 175.920 175.510 -0.121 0.000 1.127 291 N CA 0.329 53.284 53.050 -0.158 0.000 0.834 291 N CB 0.867 39.285 38.487 -0.115 0.000 1.014 291 N HN 0.272 nan 8.380 nan 0.000 0.491 292 E N 0.185 120.288 120.200 -0.163 0.000 2.442 292 E HA 0.080 4.431 4.350 0.000 0.000 0.195 292 E C 0.722 177.292 176.600 -0.050 0.000 1.030 292 E CA -0.043 56.310 56.400 -0.079 0.000 0.869 292 E CB 0.180 29.799 29.700 -0.136 0.000 0.857 292 E HN 0.061 nan 8.360 nan 0.000 0.505 293 S N 0.000 115.646 115.700 -0.091 0.000 2.498 293 S HA 0.000 4.470 4.470 0.000 0.000 0.327 293 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 293 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517