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 2c5o_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.037 176.094 -0.095 0.000 1.182 175 V CA 0.000 62.240 62.300 -0.099 0.000 1.235 175 V CB 0.000 31.778 31.823 -0.074 0.000 1.184 176 P HA 0.154 nan 4.420 nan 0.000 0.268 176 P C -0.151 177.023 177.300 -0.211 0.000 1.189 176 P CA 0.417 63.472 63.100 -0.075 0.000 0.771 176 P CB 0.450 32.262 31.700 0.187 0.000 0.822 177 D N -0.134 119.955 120.400 -0.518 0.000 2.358 177 D HA -0.026 4.613 4.640 -0.000 0.000 0.241 177 D C 0.537 176.550 176.300 -0.479 0.000 1.094 177 D CA 0.897 54.607 54.000 -0.484 0.000 0.907 177 D CB -0.601 39.892 40.800 -0.512 0.000 0.893 177 D HN 0.513 nan 8.370 nan 0.000 0.528 178 Y N -2.820 117.527 120.300 0.077 0.000 2.563 178 Y HA 0.226 4.776 4.550 -0.000 0.000 0.250 178 Y C 1.804 177.786 175.900 0.137 0.000 1.126 178 Y CA -0.666 57.485 58.100 0.085 0.000 1.231 178 Y CB -0.591 37.902 38.460 0.055 0.000 1.288 178 Y HN -0.074 nan 8.280 nan 0.000 0.537 179 H N 1.876 121.058 119.070 0.187 0.000 2.297 179 H HA -0.217 4.339 4.556 -0.000 0.000 0.289 179 H C 1.968 177.402 175.328 0.178 0.000 1.105 179 H CA 2.617 58.759 56.048 0.157 0.000 1.219 179 H CB 0.199 30.019 29.762 0.096 0.000 1.351 179 H HN 0.467 nan 8.280 nan 0.000 0.481 180 E N -0.606 119.691 120.200 0.162 0.000 2.015 180 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 180 E C 1.976 178.665 176.600 0.148 0.000 0.991 180 E CA 1.152 57.618 56.400 0.111 0.000 0.802 180 E CB 0.015 29.776 29.700 0.102 0.000 0.759 180 E HN 0.575 nan 8.360 nan 0.000 0.447 181 D N 0.689 121.182 120.400 0.155 0.000 2.106 181 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 181 D C 2.065 178.465 176.300 0.166 0.000 0.997 181 D CA 1.047 55.138 54.000 0.151 0.000 0.834 181 D CB -0.416 40.480 40.800 0.160 0.000 0.956 181 D HN 0.234 nan 8.370 nan 0.000 0.448 182 I N 0.513 121.185 120.570 0.171 0.000 2.163 182 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 182 I C 2.555 178.741 176.117 0.115 0.000 1.085 182 I CA 1.187 62.578 61.300 0.150 0.000 1.347 182 I CB -0.335 37.740 38.000 0.125 0.000 1.044 182 I HN 0.181 nan 8.210 nan 0.000 0.408 183 H N 0.746 119.821 119.070 0.008 0.000 2.353 183 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 183 H C 2.102 177.488 175.328 0.097 0.000 1.090 183 H CA 2.069 58.124 56.048 0.013 0.000 1.327 183 H CB 0.067 29.805 29.762 -0.039 0.000 1.383 183 H HN 0.243 nan 8.280 nan 0.000 0.508 184 T N 0.370 114.992 114.554 0.113 0.000 2.788 184 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 184 T C 1.670 176.416 174.700 0.075 0.000 1.044 184 T CA 1.391 63.535 62.100 0.075 0.000 1.139 184 T CB -0.522 68.422 68.868 0.126 0.000 0.867 184 T HN 0.417 nan 8.240 nan 0.000 0.454 185 Y N 1.526 121.816 120.300 -0.017 0.000 2.243 185 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 185 Y C 1.919 177.801 175.900 -0.030 0.000 1.124 185 Y CA 0.597 58.689 58.100 -0.014 0.000 1.159 185 Y CB -0.532 37.924 38.460 -0.007 0.000 1.008 185 Y HN 0.101 nan 8.280 nan 0.000 0.527 186 L N -0.207 120.919 121.223 -0.162 0.000 2.042 186 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 186 L C 2.570 179.427 176.870 -0.022 0.000 1.076 186 L CA 1.299 55.991 54.840 -0.246 0.000 0.749 186 L CB -0.527 41.251 42.059 -0.468 0.000 0.893 186 L HN 0.086 nan 8.230 nan 0.000 0.432 187 R N -0.098 120.418 120.500 0.026 0.000 2.152 187 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 187 R C 2.010 178.307 176.300 -0.004 0.000 1.117 187 R CA 1.075 57.207 56.100 0.054 0.000 0.981 187 R CB -0.345 29.909 30.300 -0.076 0.000 0.870 187 R HN 0.530 nan 8.270 nan 0.000 0.451 188 E N -0.329 119.830 120.200 -0.068 0.000 2.060 188 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 188 E C 1.706 178.231 176.600 -0.124 0.000 0.974 188 E CA 0.426 56.783 56.400 -0.072 0.000 0.808 188 E CB 0.188 29.859 29.700 -0.049 0.000 0.768 188 E HN 0.009 nan 8.360 nan 0.000 0.453 189 M N 1.220 120.655 119.600 -0.274 0.000 2.213 189 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 189 M C 2.041 178.289 176.300 -0.087 0.000 1.062 189 M CA 1.502 56.659 55.300 -0.239 0.000 1.105 189 M CB -1.093 31.259 32.600 -0.412 0.000 1.385 189 M HN 0.237 nan 8.290 nan 0.000 0.417 190 E N -0.214 119.975 120.200 -0.018 0.000 2.208 190 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 190 E C 1.850 178.469 176.600 0.031 0.000 0.988 190 E CA 1.142 57.573 56.400 0.052 0.000 0.828 190 E CB -0.535 29.259 29.700 0.156 0.000 0.763 190 E HN 0.261 nan 8.360 nan 0.000 0.478 191 V N 1.534 121.457 119.914 0.015 0.000 2.407 191 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 191 V C 2.125 178.224 176.094 0.007 0.000 1.055 191 V CA 2.242 64.551 62.300 0.014 0.000 1.049 191 V CB -0.408 31.423 31.823 0.013 0.000 0.662 191 V HN 0.251 nan 8.190 nan 0.000 0.455 192 K N -0.858 119.538 120.400 -0.006 0.000 2.167 192 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 192 K C 1.617 178.217 176.600 0.001 0.000 1.052 192 K CA 1.184 57.468 56.287 -0.005 0.000 0.956 192 K CB -0.225 32.267 32.500 -0.013 0.000 0.735 192 K HN 0.388 nan 8.250 nan 0.000 0.451 193 C N 2.056 121.358 119.300 0.003 0.000 2.480 193 C HA 0.172 4.632 4.460 -0.000 0.000 0.317 193 C C 0.543 175.553 174.990 0.034 0.000 1.300 193 C CA -0.808 58.220 59.018 0.018 0.000 1.706 193 C CB -1.477 26.273 27.740 0.017 0.000 1.840 193 C HN 0.237 nan 8.230 nan 0.000 0.596 194 K N 2.416 122.835 120.400 0.031 0.000 2.297 194 K HA 0.244 4.564 4.320 -0.000 0.000 0.286 194 K C -2.263 174.364 176.600 0.045 0.000 1.053 194 K CA -1.082 55.230 56.287 0.042 0.000 0.940 194 K CB 0.679 33.199 32.500 0.034 0.000 1.019 194 K HN 0.084 nan 8.250 nan 0.000 0.475 195 P HA 0.003 nan 4.420 nan 0.000 0.268 195 P C -1.081 176.277 177.300 0.097 0.000 1.208 195 P CA -0.161 62.989 63.100 0.083 0.000 0.777 195 P CB 0.365 32.157 31.700 0.153 0.000 0.875 196 K N 1.022 121.485 120.400 0.105 0.000 2.453 196 K HA 0.002 4.322 4.320 -0.000 0.000 0.280 196 K C 1.348 178.044 176.600 0.160 0.000 1.045 196 K CA 0.181 56.537 56.287 0.115 0.000 1.059 196 K CB -0.305 32.262 32.500 0.111 0.000 0.901 196 K HN 0.280 nan 8.250 nan 0.000 0.475 197 V N 1.726 121.675 119.914 0.059 0.000 2.626 197 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 197 V C 1.585 177.651 176.094 -0.047 0.000 1.067 197 V CA 1.985 64.283 62.300 -0.002 0.000 1.081 197 V CB -0.738 31.049 31.823 -0.060 0.000 0.686 197 V HN 0.748 nan 8.190 nan 0.000 0.468 198 G N -0.192 108.602 108.800 -0.010 0.000 2.625 198 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 198 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 198 G C 1.288 176.177 174.900 -0.019 0.000 1.132 198 G CA 0.891 45.976 45.100 -0.026 0.000 0.782 198 G HN 0.910 nan 8.290 nan 0.000 0.538 199 Y N -0.271 120.018 120.300 -0.019 0.000 2.242 199 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 199 Y C 2.343 178.238 175.900 -0.008 0.000 1.137 199 Y CA 1.344 59.436 58.100 -0.013 0.000 1.181 199 Y CB -0.465 37.991 38.460 -0.007 0.000 0.989 199 Y HN 0.147 nan 8.280 nan 0.000 0.527 200 M N 1.940 121.319 119.600 -0.368 0.000 2.229 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 200 M C 2.195 178.464 176.300 -0.052 0.000 1.063 200 M CA 1.741 56.913 55.300 -0.213 0.000 1.114 200 M CB -0.610 31.778 32.600 -0.354 0.000 1.387 200 M HN 0.464 nan 8.290 nan 0.000 0.420 201 K N -0.346 120.013 120.400 -0.068 0.000 2.288 201 K HA -0.133 4.186 4.320 -0.000 0.000 0.201 201 K C 1.193 177.794 176.600 0.002 0.000 1.048 201 K CA 1.157 57.425 56.287 -0.032 0.000 0.956 201 K CB -0.308 32.164 32.500 -0.047 0.000 0.746 201 K HN 0.375 nan 8.250 nan 0.000 0.461 202 K N 0.885 121.302 120.400 0.028 0.000 2.459 202 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 202 K C 0.252 176.883 176.600 0.053 0.000 1.030 202 K CA 0.130 56.440 56.287 0.038 0.000 1.026 202 K CB 0.276 32.805 32.500 0.047 0.000 0.809 202 K HN 0.178 nan 8.250 nan 0.000 0.504 203 Q N 1.803 121.650 119.800 0.080 0.000 2.344 203 Q HA 0.058 4.398 4.340 -0.000 0.000 0.253 203 Q C -1.732 174.296 176.000 0.047 0.000 1.050 203 Q CA -1.245 54.607 55.803 0.083 0.000 0.912 203 Q CB 1.041 29.864 28.738 0.142 0.000 1.258 203 Q HN 0.085 nan 8.270 nan 0.000 0.443 204 P HA -0.106 nan 4.420 nan 0.000 0.221 204 P C 0.426 177.741 177.300 0.024 0.000 1.150 204 P CA 1.044 64.157 63.100 0.022 0.000 0.800 204 P CB 0.574 32.283 31.700 0.015 0.000 0.787 205 D N -0.716 119.704 120.400 0.033 0.000 2.407 205 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 205 D C 0.876 177.199 176.300 0.038 0.000 1.083 205 D CA -0.112 53.907 54.000 0.031 0.000 0.844 205 D CB 0.221 41.040 40.800 0.031 0.000 0.967 205 D HN 0.227 nan 8.370 nan 0.000 0.506 206 I N -3.793 116.808 120.570 0.051 0.000 3.067 206 I HA 0.666 4.836 4.170 -0.000 0.000 0.312 206 I C -0.401 175.745 176.117 0.050 0.000 1.073 206 I CA -0.683 60.652 61.300 0.059 0.000 1.016 206 I CB 2.500 40.553 38.000 0.088 0.000 1.227 206 I HN -0.391 nan 8.210 nan 0.000 0.456 207 T N 0.858 115.439 114.554 0.045 0.000 2.900 207 T HA 0.309 4.659 4.350 -0.000 0.000 0.303 207 T C 0.369 175.081 174.700 0.021 0.000 1.142 207 T CA -0.471 61.641 62.100 0.019 0.000 1.007 207 T CB 1.789 70.666 68.868 0.016 0.000 1.156 207 T HN 0.783 nan 8.240 nan 0.000 0.490 208 N N 0.533 119.228 118.700 -0.009 0.000 2.258 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.187 208 N C 1.959 177.487 175.510 0.030 0.000 1.012 208 N CA 1.272 54.319 53.050 -0.005 0.000 0.870 208 N CB 0.142 38.610 38.487 -0.031 0.000 0.977 208 N HN 0.417 nan 8.380 nan 0.000 0.434 209 S N 0.324 116.039 115.700 0.024 0.000 2.388 209 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 209 S C 1.850 176.481 174.600 0.051 0.000 1.034 209 S CA 0.490 58.711 58.200 0.035 0.000 0.963 209 S CB -0.019 63.189 63.200 0.013 0.000 0.827 209 S HN 0.183 nan 8.310 nan 0.000 0.481 210 M N 1.054 120.682 119.600 0.047 0.000 2.159 210 M HA -0.065 4.414 4.480 -0.000 0.000 0.263 210 M C 2.507 178.854 176.300 0.079 0.000 1.063 210 M CA 1.593 56.926 55.300 0.055 0.000 1.110 210 M CB -0.401 32.228 32.600 0.049 0.000 1.374 210 M HN 0.342 nan 8.290 nan 0.000 0.411 211 R N 0.804 121.357 120.500 0.089 0.000 2.081 211 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 211 R C 2.182 178.551 176.300 0.115 0.000 1.131 211 R CA 1.671 57.839 56.100 0.113 0.000 0.960 211 R CB -0.327 30.047 30.300 0.124 0.000 0.856 211 R HN 0.354 nan 8.270 nan 0.000 0.436 212 A N 1.237 124.124 122.820 0.111 0.000 1.917 212 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 212 A C 2.168 179.836 177.584 0.141 0.000 1.182 212 A CA 1.683 53.799 52.037 0.132 0.000 0.633 212 A CB -0.524 18.578 19.000 0.170 0.000 0.819 212 A HN 0.412 nan 8.150 nan 0.000 0.448 213 I N -1.210 119.438 120.570 0.130 0.000 2.353 213 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 213 I C 2.392 178.617 176.117 0.181 0.000 1.119 213 I CA 0.902 62.283 61.300 0.135 0.000 1.417 213 I CB -0.214 37.838 38.000 0.087 0.000 1.078 213 I HN 0.394 nan 8.210 nan 0.000 0.421 214 L N 0.587 121.912 121.223 0.171 0.000 2.017 214 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 214 L C 2.398 179.448 176.870 0.301 0.000 1.073 214 L CA 1.862 56.853 54.840 0.252 0.000 0.745 214 L CB -0.420 41.755 42.059 0.194 0.000 0.894 214 L HN -0.036 nan 8.230 nan 0.000 0.432 215 V N -0.242 119.783 119.914 0.186 0.000 2.343 215 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 215 V C 2.282 178.443 176.094 0.113 0.000 1.051 215 V CA 1.947 64.320 62.300 0.121 0.000 1.036 215 V CB -0.852 31.007 31.823 0.060 0.000 0.654 215 V HN 0.573 nan 8.190 nan 0.000 0.451 216 D N -1.155 119.329 120.400 0.140 0.000 2.144 216 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 216 D C 1.885 178.292 176.300 0.178 0.000 0.984 216 D CA 1.484 55.562 54.000 0.130 0.000 0.834 216 D CB -0.209 40.676 40.800 0.142 0.000 0.955 216 D HN 0.560 nan 8.370 nan 0.000 0.465 217 W N 0.760 122.094 121.300 0.056 0.000 2.363 217 W HA -0.075 4.585 4.660 -0.000 0.000 0.296 217 W C 1.550 178.111 176.519 0.071 0.000 1.212 217 W CA 1.166 58.548 57.345 0.063 0.000 1.260 217 W CB -0.303 29.195 29.460 0.064 0.000 1.131 217 W HN 0.027 nan 8.180 nan 0.000 0.530 218 L N -0.138 121.033 121.223 -0.088 0.000 2.217 218 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 218 L C 2.271 179.031 176.870 -0.183 0.000 1.107 218 L CA 0.770 55.429 54.840 -0.300 0.000 0.783 218 L CB -1.105 40.894 42.059 -0.101 0.000 0.919 218 L HN -0.151 nan 8.230 nan 0.000 0.442 219 V N 0.207 120.077 119.914 -0.073 0.000 2.287 219 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 219 V C 2.418 178.481 176.094 -0.051 0.000 1.053 219 V CA 1.986 64.265 62.300 -0.035 0.000 1.027 219 V CB -0.546 31.285 31.823 0.014 0.000 0.646 219 V HN 0.517 nan 8.190 nan 0.000 0.447 220 E N -0.017 120.139 120.200 -0.073 0.000 2.047 220 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 220 E C 2.303 178.845 176.600 -0.097 0.000 0.987 220 E CA 1.378 57.744 56.400 -0.057 0.000 0.799 220 E CB -0.410 29.287 29.700 -0.005 0.000 0.752 220 E HN 0.466 nan 8.360 nan 0.000 0.449 221 V N 1.762 121.524 119.914 -0.252 0.000 2.236 221 V HA -0.335 3.785 4.120 -0.000 0.000 0.255 221 V C 2.505 178.592 176.094 -0.013 0.000 1.068 221 V CA 2.307 64.498 62.300 -0.182 0.000 1.044 221 V CB -1.442 30.090 31.823 -0.485 0.000 0.653 221 V HN 0.466 nan 8.190 nan 0.000 0.448 222 G N -0.586 108.184 108.800 -0.051 0.000 2.529 222 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 222 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 222 G C 1.445 176.371 174.900 0.044 0.000 1.177 222 G CA 1.081 46.191 45.100 0.017 0.000 0.773 222 G HN 0.523 nan 8.290 nan 0.000 0.573 223 E N 0.413 120.625 120.200 0.019 0.000 2.038 223 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 223 E C 2.369 178.964 176.600 -0.009 0.000 1.000 223 E CA 1.437 57.846 56.400 0.014 0.000 0.803 223 E CB -0.429 29.276 29.700 0.009 0.000 0.750 223 E HN 0.573 nan 8.360 nan 0.000 0.448 224 E N -0.055 120.129 120.200 -0.028 0.000 2.110 224 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 224 E C 1.139 177.577 176.600 -0.271 0.000 0.988 224 E CA 1.103 57.422 56.400 -0.136 0.000 0.804 224 E CB -0.234 29.388 29.700 -0.129 0.000 0.745 224 E HN 0.311 nan 8.360 nan 0.000 0.458 225 Y N 0.323 120.584 120.300 -0.065 0.000 2.485 225 Y HA 0.327 4.877 4.550 0.000 0.000 0.260 225 Y C -0.002 175.880 175.900 -0.030 0.000 1.173 225 Y CA -0.015 58.046 58.100 -0.064 0.000 1.252 225 Y CB 0.415 38.807 38.460 -0.114 0.000 1.123 225 Y HN -0.138 nan 8.280 nan 0.000 0.524 226 K N 0.627 121.068 120.400 0.068 0.000 3.096 226 K HA -0.203 4.117 4.320 -0.000 0.000 0.266 226 K C -0.639 176.012 176.600 0.085 0.000 1.043 226 K CA 0.306 56.626 56.287 0.056 0.000 0.758 226 K CB -1.908 30.610 32.500 0.030 0.000 1.260 226 K HN 0.373 nan 8.250 nan 0.000 0.481 227 L N 0.904 122.187 121.223 0.100 0.000 2.456 227 L HA 0.183 4.523 4.340 -0.000 0.000 0.257 227 L C 1.275 178.201 176.870 0.094 0.000 1.162 227 L CA -0.784 54.117 54.840 0.101 0.000 0.808 227 L CB 0.427 42.548 42.059 0.104 0.000 1.136 227 L HN 0.059 nan 8.230 nan 0.000 0.466 228 Q N 1.048 120.904 119.800 0.093 0.000 2.373 228 Q HA 0.047 4.387 4.340 -0.000 0.000 0.255 228 Q C 0.678 176.751 176.000 0.122 0.000 0.980 228 Q CA -0.125 55.737 55.803 0.100 0.000 0.882 228 Q CB 0.457 29.245 28.738 0.083 0.000 1.249 228 Q HN 0.456 nan 8.270 nan 0.000 0.438 229 N N 1.806 120.597 118.700 0.151 0.000 2.091 229 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 229 N C 1.417 177.058 175.510 0.220 0.000 1.021 229 N CA 1.615 54.786 53.050 0.201 0.000 0.862 229 N CB 0.007 38.637 38.487 0.238 0.000 1.018 229 N HN 0.615 nan 8.380 nan 0.000 0.429 230 E N 0.319 120.594 120.200 0.124 0.000 2.204 230 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 230 E C 1.472 178.137 176.600 0.109 0.000 0.990 230 E CA 1.250 57.701 56.400 0.085 0.000 0.821 230 E CB -0.267 29.455 29.700 0.037 0.000 0.750 230 E HN 0.267 nan 8.360 nan 0.000 0.477 231 T N 1.127 115.744 114.554 0.106 0.000 2.746 231 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 231 T C 1.713 176.432 174.700 0.031 0.000 1.039 231 T CA 1.179 63.327 62.100 0.080 0.000 1.142 231 T CB -0.287 68.638 68.868 0.095 0.000 0.866 231 T HN 0.202 nan 8.240 nan 0.000 0.444 232 L N -0.033 121.226 121.223 0.060 0.000 2.017 232 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 232 L C 2.492 179.325 176.870 -0.061 0.000 1.073 232 L CA 1.907 56.743 54.840 -0.007 0.000 0.745 232 L CB -0.363 41.696 42.059 -0.000 0.000 0.894 232 L HN 0.344 nan 8.230 nan 0.000 0.432 233 H N -0.489 118.542 119.070 -0.066 0.000 2.387 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 233 H C 2.228 177.446 175.328 -0.183 0.000 1.090 233 H CA 1.700 57.695 56.048 -0.089 0.000 1.332 233 H CB -0.061 29.667 29.762 -0.057 0.000 1.386 233 H HN 0.257 nan 8.280 nan 0.000 0.516 234 L N -0.411 120.736 121.223 -0.127 0.000 2.017 234 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 234 L C 2.714 179.056 176.870 -0.879 0.000 1.073 234 L CA 0.985 55.531 54.840 -0.490 0.000 0.745 234 L CB -0.539 41.279 42.059 -0.400 0.000 0.894 234 L HN 0.351 nan 8.230 nan 0.000 0.432 235 A N -0.409 122.096 122.820 -0.524 0.000 1.908 235 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 235 A C 2.294 179.730 177.584 -0.247 0.000 1.181 235 A CA 1.952 53.760 52.037 -0.380 0.000 0.627 235 A CB -0.856 18.067 19.000 -0.129 0.000 0.818 235 A HN 0.230 nan 8.150 nan 0.000 0.445 236 V N 1.229 121.034 119.914 -0.182 0.000 2.358 236 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 236 V C 2.507 178.568 176.094 -0.056 0.000 1.047 236 V CA 2.038 64.288 62.300 -0.084 0.000 1.035 236 V CB -1.009 30.765 31.823 -0.082 0.000 0.658 236 V HN 0.794 nan 8.190 nan 0.000 0.452 237 N N -0.169 118.456 118.700 -0.124 0.000 2.104 237 N HA -0.225 4.514 4.740 -0.000 0.000 0.190 237 N C 1.976 177.527 175.510 0.068 0.000 1.024 237 N CA 1.814 54.841 53.050 -0.037 0.000 0.853 237 N CB -0.157 38.290 38.487 -0.067 0.000 1.008 237 N HN 0.495 nan 8.380 nan 0.000 0.424 238 Y N 1.466 121.752 120.300 -0.024 0.000 2.145 238 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 238 Y C 2.529 178.424 175.900 -0.008 0.000 1.145 238 Y CA 0.324 58.401 58.100 -0.038 0.000 1.148 238 Y CB -0.915 37.496 38.460 -0.082 0.000 0.981 238 Y HN 0.030 nan 8.280 nan 0.000 0.507 239 I N 0.114 120.767 120.570 0.139 0.000 2.163 239 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 239 I C 2.003 178.167 176.117 0.079 0.000 1.085 239 I CA 1.710 63.064 61.300 0.091 0.000 1.347 239 I CB -0.387 37.654 38.000 0.069 0.000 1.044 239 I HN 0.155 nan 8.210 nan 0.000 0.408 240 D N 0.675 121.119 120.400 0.072 0.000 2.117 240 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 240 D C 2.335 178.558 176.300 -0.129 0.000 0.987 240 D CA 1.217 55.222 54.000 0.009 0.000 0.829 240 D CB -0.273 40.631 40.800 0.173 0.000 0.961 240 D HN 0.302 nan 8.370 nan 0.000 0.460 241 R N -0.336 120.164 120.500 0.001 0.000 2.091 241 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 241 R C 2.274 178.542 176.300 -0.053 0.000 1.136 241 R CA 0.862 56.952 56.100 -0.016 0.000 0.959 241 R CB -0.436 29.891 30.300 0.045 0.000 0.856 241 R HN 0.188 nan 8.270 nan 0.000 0.437 242 F N 1.009 120.876 119.950 -0.139 0.000 2.113 242 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 242 F C 1.737 177.410 175.800 -0.210 0.000 1.103 242 F CA 1.318 59.234 58.000 -0.140 0.000 1.248 242 F CB -0.021 38.920 39.000 -0.099 0.000 0.999 242 F HN -0.114 nan 8.300 nan 0.000 0.475 243 L N -0.583 120.568 121.223 -0.120 0.000 2.362 243 L HA -0.176 4.164 4.340 -0.000 0.000 0.219 243 L C 2.302 178.771 176.870 -0.668 0.000 1.134 243 L CA 0.801 55.405 54.840 -0.393 0.000 0.807 243 L CB -0.833 40.976 42.059 -0.417 0.000 0.927 243 L HN 0.085 nan 8.230 nan 0.000 0.447 244 S N -0.422 114.897 115.700 -0.635 0.000 2.423 244 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 244 S C 1.980 176.458 174.600 -0.202 0.000 1.014 244 S CA 1.523 59.521 58.200 -0.337 0.000 0.965 244 S CB -0.009 63.082 63.200 -0.183 0.000 0.785 244 S HN 0.639 nan 8.310 nan 0.000 0.495 245 S N -0.771 114.770 115.700 -0.265 0.000 2.549 245 S HA 0.389 4.859 4.470 -0.000 0.000 0.225 245 S C 0.288 174.717 174.600 -0.285 0.000 1.039 245 S CA -0.324 57.736 58.200 -0.233 0.000 0.942 245 S CB 0.277 63.345 63.200 -0.220 0.000 0.881 245 S HN 0.157 nan 8.310 nan 0.000 0.503 246 M N 2.453 121.804 119.600 -0.415 0.000 2.181 246 M HA 0.493 4.973 4.480 -0.000 0.000 0.323 246 M C -0.656 175.520 176.300 -0.207 0.000 1.004 246 M CA -0.293 54.766 55.300 -0.402 0.000 0.941 246 M CB 1.313 33.423 32.600 -0.815 0.000 1.579 246 M HN -0.058 nan 8.290 nan 0.000 0.427 247 S N 2.079 117.717 115.700 -0.104 0.000 2.549 247 S HA 0.487 4.956 4.470 -0.000 0.000 0.283 247 S C -0.065 174.543 174.600 0.015 0.000 1.320 247 S CA -0.412 57.773 58.200 -0.025 0.000 1.058 247 S CB 0.529 63.721 63.200 -0.014 0.000 0.882 247 S HN 0.509 nan 8.310 nan 0.000 0.498 248 V N 4.566 124.512 119.914 0.053 0.000 2.668 248 V HA 0.301 4.421 4.120 -0.000 0.000 0.304 248 V C -0.645 175.489 176.094 0.067 0.000 1.071 248 V CA -0.906 61.444 62.300 0.084 0.000 0.894 248 V CB 1.790 33.697 31.823 0.140 0.000 1.008 248 V HN 0.583 nan 8.190 nan 0.000 0.425 249 L N 4.630 125.886 121.223 0.056 0.000 2.452 249 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 249 L C 2.020 178.921 176.870 0.052 0.000 1.188 249 L CA 0.297 55.165 54.840 0.047 0.000 0.821 249 L CB 0.495 42.578 42.059 0.040 0.000 1.102 249 L HN 0.829 nan 8.230 nan 0.000 0.470 250 R N 1.159 121.685 120.500 0.044 0.000 2.127 250 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 250 R C 1.311 177.636 176.300 0.043 0.000 1.134 250 R CA 1.455 57.579 56.100 0.040 0.000 0.975 250 R CB -0.752 29.564 30.300 0.027 0.000 0.865 250 R HN 0.743 nan 8.270 nan 0.000 0.447 251 G N 0.710 109.538 108.800 0.047 0.000 2.744 251 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.211 251 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.211 251 G C 1.128 176.112 174.900 0.140 0.000 1.143 251 G CA -0.074 45.066 45.100 0.066 0.000 0.788 251 G HN 0.145 nan 8.290 nan 0.000 0.534 252 K N -0.258 120.204 120.400 0.103 0.000 2.360 252 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 252 K C 1.977 178.591 176.600 0.023 0.000 1.049 252 K CA -0.373 55.958 56.287 0.073 0.000 1.049 252 K CB 0.078 32.598 32.500 0.033 0.000 0.881 252 K HN 0.286 nan 8.250 nan 0.000 0.542 253 L N 2.357 123.612 121.223 0.053 0.000 2.051 253 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 253 L C 2.400 179.286 176.870 0.027 0.000 1.076 253 L CA 1.989 56.855 54.840 0.044 0.000 0.758 253 L CB -0.439 41.658 42.059 0.063 0.000 0.890 253 L HN 0.250 nan 8.230 nan 0.000 0.433 254 Q N -1.362 118.466 119.800 0.047 0.000 2.224 254 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 254 Q C 2.170 178.178 176.000 0.014 0.000 0.970 254 Q CA 1.520 57.349 55.803 0.044 0.000 0.865 254 Q CB -0.148 28.574 28.738 -0.026 0.000 0.922 254 Q HN 0.542 nan 8.270 nan 0.000 0.445 255 L N -0.143 120.921 121.223 -0.266 0.000 2.056 255 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 255 L C 2.096 178.777 176.870 -0.314 0.000 1.078 255 L CA 1.338 55.795 54.840 -0.639 0.000 0.749 255 L CB -0.618 40.809 42.059 -1.053 0.000 0.901 255 L HN 0.064 nan 8.230 nan 0.000 0.433 256 V N 0.325 120.089 119.914 -0.249 0.000 2.252 256 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 256 V C 2.662 178.658 176.094 -0.163 0.000 1.056 256 V CA 1.982 64.107 62.300 -0.291 0.000 1.022 256 V CB -1.905 29.756 31.823 -0.270 0.000 0.641 256 V HN 0.616 nan 8.190 nan 0.000 0.445 257 G N -0.728 108.063 108.800 -0.015 0.000 2.469 257 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 257 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 257 G C 1.674 176.665 174.900 0.152 0.000 1.136 257 G CA 1.746 46.916 45.100 0.117 0.000 0.759 257 G HN 0.495 nan 8.290 nan 0.000 0.562 258 T N 1.195 115.846 114.554 0.162 0.000 2.851 258 T HA 0.181 4.531 4.350 -0.000 0.000 0.262 258 T C 2.836 177.509 174.700 -0.044 0.000 1.043 258 T CA 1.213 63.432 62.100 0.199 0.000 1.140 258 T CB -0.273 68.746 68.868 0.252 0.000 0.872 258 T HN 0.371 nan 8.240 nan 0.000 0.446 259 A N 1.657 124.400 122.820 -0.129 0.000 1.902 259 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 259 A C 2.643 180.116 177.584 -0.185 0.000 1.181 259 A CA 1.870 53.781 52.037 -0.209 0.000 0.623 259 A CB -1.167 17.692 19.000 -0.235 0.000 0.818 259 A HN 0.489 nan 8.150 nan 0.000 0.443 260 A N -1.001 121.751 122.820 -0.113 0.000 1.883 260 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 260 A C 2.211 179.814 177.584 0.032 0.000 1.186 260 A CA 2.403 54.452 52.037 0.020 0.000 0.624 260 A CB -0.502 18.522 19.000 0.040 0.000 0.822 260 A HN 0.558 nan 8.150 nan 0.000 0.444 261 M N -0.897 118.684 119.600 -0.031 0.000 2.229 261 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 261 M C 1.852 178.058 176.300 -0.156 0.000 1.063 261 M CA 1.471 56.763 55.300 -0.012 0.000 1.114 261 M CB -0.469 32.189 32.600 0.097 0.000 1.387 261 M HN 0.426 nan 8.290 nan 0.000 0.420 262 L N -0.447 120.444 121.223 -0.554 0.000 2.027 262 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 262 L C 1.965 178.663 176.870 -0.286 0.000 1.074 262 L CA 1.801 56.125 54.840 -0.859 0.000 0.745 262 L CB -0.701 40.678 42.059 -1.133 0.000 0.898 262 L HN 0.368 nan 8.230 nan 0.000 0.433 263 L N -0.185 120.944 121.223 -0.156 0.000 2.017 263 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 263 L C 2.754 179.714 176.870 0.151 0.000 1.073 263 L CA 1.395 56.220 54.840 -0.025 0.000 0.745 263 L CB -0.935 41.078 42.059 -0.077 0.000 0.894 263 L HN 0.419 nan 8.230 nan 0.000 0.432 264 A N -0.847 122.115 122.820 0.237 0.000 1.933 264 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 264 A C 2.476 180.188 177.584 0.214 0.000 1.175 264 A CA 2.110 54.309 52.037 0.271 0.000 0.628 264 A CB -0.591 18.444 19.000 0.059 0.000 0.814 264 A HN 0.414 nan 8.150 nan 0.000 0.444 265 S N -0.239 115.545 115.700 0.141 0.000 2.368 265 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 265 S C 1.917 176.597 174.600 0.133 0.000 1.029 265 S CA 1.520 59.810 58.200 0.150 0.000 0.988 265 S CB -0.213 63.108 63.200 0.202 0.000 0.838 265 S HN 0.627 nan 8.310 nan 0.000 0.462 266 K N 0.217 120.684 120.400 0.112 0.000 2.097 266 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 266 K C 1.818 178.497 176.600 0.131 0.000 1.049 266 K CA 1.212 57.558 56.287 0.098 0.000 0.933 266 K CB -0.268 32.273 32.500 0.068 0.000 0.717 266 K HN 0.319 nan 8.250 nan 0.000 0.442 267 F N 1.558 121.535 119.950 0.045 0.000 2.186 267 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 267 F C 2.175 177.997 175.800 0.037 0.000 1.090 267 F CA 1.601 59.632 58.000 0.052 0.000 1.307 267 F CB 0.242 39.303 39.000 0.101 0.000 1.019 267 F HN -0.029 nan 8.300 nan 0.000 0.489 268 E N -0.477 119.800 120.200 0.127 0.000 2.399 268 E HA 0.066 4.415 4.350 -0.000 0.000 0.205 268 E C 0.368 176.966 176.600 -0.003 0.000 0.906 268 E CA 0.022 56.451 56.400 0.049 0.000 0.998 268 E CB 0.047 29.868 29.700 0.200 0.000 1.002 268 E HN 0.169 nan 8.360 nan 0.000 0.501 269 E N 0.248 120.462 120.200 0.024 0.000 2.349 269 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 269 E C 0.996 177.545 176.600 -0.085 0.000 1.088 269 E CA -0.159 56.242 56.400 0.002 0.000 0.899 269 E CB 1.076 30.813 29.700 0.062 0.000 1.044 269 E HN 0.109 nan 8.360 nan 0.000 0.420 270 I N 0.337 120.817 120.570 -0.150 0.000 2.233 270 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 270 I C 0.331 176.107 176.117 -0.568 0.000 1.093 270 I CA 1.237 62.301 61.300 -0.392 0.000 1.380 270 I CB -0.031 37.673 38.000 -0.493 0.000 1.067 270 I HN 0.356 nan 8.210 nan 0.000 0.413 271 Y N 1.112 121.431 120.300 0.030 0.000 2.349 271 Y HA 0.456 5.006 4.550 -0.000 0.000 0.324 271 Y C -2.312 173.626 175.900 0.063 0.000 1.005 271 Y CA -3.206 54.918 58.100 0.041 0.000 1.240 271 Y CB 0.078 38.559 38.460 0.036 0.000 1.117 271 Y HN -0.066 nan 8.280 nan 0.000 0.463 272 P HA 0.249 nan 4.420 nan 0.000 0.274 272 P C -2.583 174.838 177.300 0.202 0.000 1.231 272 P CA -1.483 61.735 63.100 0.198 0.000 0.790 272 P CB 0.440 32.248 31.700 0.180 0.000 0.951 273 P HA 0.128 nan 4.420 nan 0.000 0.267 273 P C -0.142 177.253 177.300 0.158 0.000 1.200 273 P CA 0.147 63.272 63.100 0.042 0.000 0.772 273 P CB 0.341 31.789 31.700 -0.419 0.000 0.855 274 E N 0.214 120.474 120.200 0.101 0.000 2.404 274 E HA -0.004 4.346 4.350 -0.000 0.000 0.261 274 E C 1.245 177.989 176.600 0.239 0.000 1.074 274 E CA -0.442 56.045 56.400 0.145 0.000 0.917 274 E CB 0.307 30.060 29.700 0.088 0.000 0.965 274 E HN 0.096 nan 8.360 nan 0.000 0.433 275 V N 2.232 122.286 119.914 0.233 0.000 2.370 275 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 275 V C 2.042 178.273 176.094 0.229 0.000 1.068 275 V CA 2.373 64.823 62.300 0.249 0.000 1.061 275 V CB -0.925 30.976 31.823 0.129 0.000 0.656 275 V HN 0.860 nan 8.190 nan 0.000 0.455 276 A N -0.454 122.458 122.820 0.153 0.000 1.940 276 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 276 A C 2.223 179.894 177.584 0.146 0.000 1.176 276 A CA 1.776 53.894 52.037 0.135 0.000 0.631 276 A CB -0.398 18.655 19.000 0.090 0.000 0.814 276 A HN 0.561 nan 8.150 nan 0.000 0.446 277 E N -0.689 119.555 120.200 0.074 0.000 2.106 277 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 277 E C 1.672 178.244 176.600 -0.048 0.000 0.984 277 E CA 0.988 57.376 56.400 -0.019 0.000 0.806 277 E CB -0.446 29.099 29.700 -0.258 0.000 0.750 277 E HN 0.732 nan 8.360 nan 0.000 0.458 278 F N 0.576 120.533 119.950 0.013 0.000 2.234 278 F HA -0.143 4.384 4.527 0.000 0.000 0.299 278 F C 2.416 178.305 175.800 0.147 0.000 1.087 278 F CA 0.515 58.538 58.000 0.038 0.000 1.340 278 F CB -0.454 38.548 39.000 0.004 0.000 1.031 278 F HN -0.150 nan 8.300 nan 0.000 0.500 279 V N -0.674 119.428 119.914 0.314 0.000 2.270 279 V HA -0.341 3.779 4.120 -0.000 0.000 0.245 279 V C 2.099 178.344 176.094 0.251 0.000 1.043 279 V CA 2.043 64.502 62.300 0.264 0.000 1.014 279 V CB -1.030 30.920 31.823 0.211 0.000 0.645 279 V HN 0.407 nan 8.190 nan 0.000 0.447 280 Y N 1.857 122.237 120.300 0.132 0.000 2.151 280 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 280 Y C 2.312 178.308 175.900 0.160 0.000 1.166 280 Y CA 2.317 60.490 58.100 0.121 0.000 1.163 280 Y CB -0.362 38.162 38.460 0.106 0.000 0.974 280 Y HN 0.403 nan 8.280 nan 0.000 0.511 281 I N -1.250 119.471 120.570 0.252 0.000 2.567 281 I HA -0.165 4.005 4.170 -0.000 0.000 0.257 281 I C 1.813 178.104 176.117 0.290 0.000 1.184 281 I CA 1.793 63.249 61.300 0.259 0.000 1.451 281 I CB -1.011 37.194 38.000 0.342 0.000 1.089 281 I HN 0.338 nan 8.210 nan 0.000 0.441 282 T N -3.086 111.599 114.554 0.218 0.000 3.169 282 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 282 T C 0.741 175.397 174.700 -0.073 0.000 1.111 282 T CA 0.174 62.336 62.100 0.103 0.000 1.010 282 T CB -0.437 68.523 68.868 0.154 0.000 0.984 282 T HN 0.482 nan 8.240 nan 0.000 0.537 283 D N 1.925 122.256 120.400 -0.116 0.000 2.716 283 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 283 D C -0.409 175.815 176.300 -0.126 0.000 1.125 283 D CA 0.875 54.773 54.000 -0.169 0.000 0.681 283 D CB -1.998 38.712 40.800 -0.149 0.000 1.070 283 D HN 0.649 nan 8.370 nan 0.000 0.432 284 D N -1.555 118.800 120.400 -0.074 0.000 2.733 284 D HA -0.217 4.423 4.640 -0.000 0.000 0.232 284 D C 1.103 177.338 176.300 -0.109 0.000 1.161 284 D CA 1.495 55.472 54.000 -0.038 0.000 0.653 284 D CB -0.764 40.033 40.800 -0.006 0.000 1.052 284 D HN 0.388 nan 8.370 nan 0.000 0.424 285 T N -1.562 112.854 114.554 -0.230 0.000 2.995 285 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 285 T C 0.412 174.768 174.700 -0.574 0.000 1.091 285 T CA 1.025 62.848 62.100 -0.463 0.000 1.128 285 T CB 0.073 68.461 68.868 -0.801 0.000 0.891 285 T HN 0.288 nan 8.240 nan 0.000 0.492 286 Y N 0.546 120.851 120.300 0.007 0.000 2.576 286 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 286 Y C 0.640 176.559 175.900 0.032 0.000 1.018 286 Y CA -1.958 56.152 58.100 0.016 0.000 1.050 286 Y CB 0.936 39.408 38.460 0.021 0.000 1.280 286 Y HN -0.110 nan 8.280 nan 0.000 0.474 287 T N -2.575 112.098 114.554 0.199 0.000 2.862 287 T HA 0.260 4.610 4.350 -0.000 0.000 0.276 287 T C 1.028 175.805 174.700 0.127 0.000 0.974 287 T CA -0.757 61.422 62.100 0.132 0.000 0.966 287 T CB 1.388 70.310 68.868 0.091 0.000 1.072 287 T HN 0.778 nan 8.240 nan 0.000 0.538 288 K N 0.144 120.604 120.400 0.101 0.000 2.148 288 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 288 K C 2.179 178.816 176.600 0.061 0.000 1.050 288 K CA 0.836 57.177 56.287 0.089 0.000 0.942 288 K CB -0.120 32.431 32.500 0.084 0.000 0.724 288 K HN 0.572 nan 8.250 nan 0.000 0.446 289 K N 0.971 121.403 120.400 0.055 0.000 2.057 289 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 289 K C 1.966 178.580 176.600 0.023 0.000 1.050 289 K CA 1.516 57.824 56.287 0.036 0.000 0.935 289 K CB 0.021 32.541 32.500 0.033 0.000 0.715 289 K HN 0.328 nan 8.250 nan 0.000 0.439 290 Q N 0.146 119.967 119.800 0.035 0.000 2.084 290 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 290 Q C 2.157 178.129 176.000 -0.046 0.000 0.978 290 Q CA 1.568 57.372 55.803 0.002 0.000 0.844 290 Q CB -0.041 28.721 28.738 0.040 0.000 0.898 290 Q HN 0.106 nan 8.270 nan 0.000 0.426 291 V N 0.764 120.668 119.914 -0.018 0.000 2.295 291 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 291 V C 2.113 178.173 176.094 -0.057 0.000 1.049 291 V CA 1.287 63.557 62.300 -0.049 0.000 1.024 291 V CB -0.431 31.403 31.823 0.018 0.000 0.648 291 V HN 0.292 nan 8.190 nan 0.000 0.447 292 L N -0.353 120.859 121.223 -0.019 0.000 2.046 292 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 292 L C 2.561 179.430 176.870 -0.003 0.000 1.077 292 L CA 1.710 56.545 54.840 -0.009 0.000 0.747 292 L CB -1.218 40.852 42.059 0.018 0.000 0.896 292 L HN 0.261 nan 8.230 nan 0.000 0.432 293 R N -1.381 119.107 120.500 -0.019 0.000 2.081 293 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 293 R C 2.158 178.427 176.300 -0.052 0.000 1.131 293 R CA 1.570 57.647 56.100 -0.040 0.000 0.960 293 R CB -0.483 29.784 30.300 -0.055 0.000 0.856 293 R HN 0.249 nan 8.270 nan 0.000 0.436 294 M N 1.413 120.961 119.600 -0.087 0.000 2.149 294 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 294 M C 2.013 178.228 176.300 -0.140 0.000 1.064 294 M CA 1.746 56.965 55.300 -0.135 0.000 1.102 294 M CB -0.262 32.211 32.600 -0.211 0.000 1.369 294 M HN 0.115 nan 8.290 nan 0.000 0.408 295 E N -1.399 118.731 120.200 -0.115 0.000 2.058 295 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 295 E C 2.081 178.632 176.600 -0.081 0.000 0.997 295 E CA 1.866 58.190 56.400 -0.127 0.000 0.801 295 E CB -0.510 29.123 29.700 -0.111 0.000 0.746 295 E HN 0.822 nan 8.360 nan 0.000 0.450 296 H N -0.476 118.520 119.070 -0.124 0.000 2.319 296 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 296 H C 2.285 177.551 175.328 -0.103 0.000 1.092 296 H CA 1.440 57.427 56.048 -0.102 0.000 1.302 296 H CB 0.017 29.753 29.762 -0.043 0.000 1.373 296 H HN 0.268 nan 8.280 nan 0.000 0.497 297 L N 0.351 121.647 121.223 0.121 0.000 2.056 297 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 297 L C 2.296 179.239 176.870 0.121 0.000 1.078 297 L CA 1.139 56.049 54.840 0.116 0.000 0.749 297 L CB -0.615 41.501 42.059 0.094 0.000 0.901 297 L HN 0.220 nan 8.230 nan 0.000 0.433 298 V N -0.278 119.623 119.914 -0.021 0.000 2.332 298 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 298 V C 2.593 178.589 176.094 -0.164 0.000 1.055 298 V CA 2.118 64.370 62.300 -0.082 0.000 1.038 298 V CB -0.594 31.047 31.823 -0.304 0.000 0.651 298 V HN 0.443 nan 8.190 nan 0.000 0.450 299 L N -0.124 120.912 121.223 -0.312 0.000 2.046 299 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 299 L C 2.605 179.179 176.870 -0.494 0.000 1.077 299 L CA 2.048 56.510 54.840 -0.631 0.000 0.747 299 L CB -0.605 40.835 42.059 -1.032 0.000 0.896 299 L HN 0.344 nan 8.230 nan 0.000 0.432 300 K N 0.208 120.487 120.400 -0.203 0.000 2.025 300 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 300 K C 2.027 178.620 176.600 -0.011 0.000 1.049 300 K CA 1.599 57.871 56.287 -0.024 0.000 0.933 300 K CB -0.083 32.478 32.500 0.102 0.000 0.714 300 K HN 0.074 nan 8.250 nan 0.000 0.438 301 V N 2.044 121.964 119.914 0.010 0.000 2.332 301 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 301 V C 2.193 178.265 176.094 -0.037 0.000 1.055 301 V CA 1.590 63.878 62.300 -0.021 0.000 1.038 301 V CB -0.327 31.475 31.823 -0.035 0.000 0.651 301 V HN 0.352 nan 8.190 nan 0.000 0.450 302 L N 0.844 122.030 121.223 -0.060 0.000 2.599 302 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 302 L C 1.417 178.240 176.870 -0.078 0.000 1.141 302 L CA 0.794 55.577 54.840 -0.095 0.000 0.877 302 L CB -1.137 40.803 42.059 -0.198 0.000 1.009 302 L HN 0.701 nan 8.230 nan 0.000 0.447 303 T N -3.565 110.969 114.554 -0.034 0.000 3.760 303 T HA -0.343 4.007 4.350 -0.000 0.000 0.366 303 T C 0.426 175.244 174.700 0.197 0.000 0.761 303 T CA 0.760 62.913 62.100 0.089 0.000 1.887 303 T CB -2.628 66.283 68.868 0.072 0.000 1.811 303 T HN 0.397 nan 8.240 nan 0.000 0.749 304 F N -1.309 118.583 119.950 -0.097 0.000 3.006 304 F HA -0.156 4.371 4.527 -0.000 0.000 0.289 304 F C 0.534 176.261 175.800 -0.122 0.000 0.772 304 F CA 1.116 59.048 58.000 -0.114 0.000 1.162 304 F CB -1.514 37.441 39.000 -0.074 0.000 1.382 304 F HN 0.488 nan 8.300 nan 0.000 0.406 305 D N 2.008 122.395 120.400 -0.022 0.000 2.483 305 D HA 0.300 4.940 4.640 -0.000 0.000 0.220 305 D C 1.175 177.383 176.300 -0.154 0.000 1.173 305 D CA -0.001 53.974 54.000 -0.042 0.000 0.964 305 D CB 0.427 41.217 40.800 -0.018 0.000 1.046 305 D HN 0.351 nan 8.370 nan 0.000 0.517 306 L N 0.484 121.571 121.223 -0.227 0.000 2.616 306 L HA 0.188 4.528 4.340 -0.000 0.000 0.229 306 L C 1.319 177.877 176.870 -0.520 0.000 1.110 306 L CA 0.057 54.627 54.840 -0.449 0.000 0.884 306 L CB 0.394 42.089 42.059 -0.607 0.000 1.115 306 L HN 0.167 nan 8.230 nan 0.000 0.481 307 A N 1.236 123.864 122.820 -0.320 0.000 3.118 307 A HA 0.593 4.913 4.320 -0.000 0.000 0.256 307 A C 0.669 178.216 177.584 -0.062 0.000 1.667 307 A CA -0.202 51.722 52.037 -0.188 0.000 1.338 307 A CB -0.591 18.488 19.000 0.132 0.000 1.127 307 A HN 0.194 nan 8.150 nan 0.000 0.634 308 A N 1.651 124.435 122.820 -0.060 0.000 2.327 308 A HA 0.667 4.987 4.320 -0.000 0.000 0.283 308 A C -2.642 174.926 177.584 -0.027 0.000 1.127 308 A CA -1.560 50.467 52.037 -0.017 0.000 0.810 308 A CB 0.032 19.051 19.000 0.031 0.000 1.066 308 A HN 0.406 nan 8.150 nan 0.000 0.492 309 P HA 0.267 nan 4.420 nan 0.000 0.271 309 P C 0.010 177.325 177.300 0.025 0.000 1.216 309 P CA 0.216 63.284 63.100 -0.053 0.000 0.771 309 P CB 1.007 32.697 31.700 -0.016 0.000 0.864 310 T N -1.511 113.036 114.554 -0.011 0.000 2.927 310 T HA 0.292 4.642 4.350 -0.000 0.000 0.286 310 T C 1.108 175.842 174.700 0.057 0.000 1.040 310 T CA -0.729 61.393 62.100 0.037 0.000 1.010 310 T CB 0.455 69.301 68.868 -0.037 0.000 1.177 310 T HN -0.047 nan 8.240 nan 0.000 0.546 311 V N 1.263 121.214 119.914 0.063 0.000 2.332 311 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 311 V C 2.803 178.804 176.094 -0.154 0.000 1.055 311 V CA 2.338 64.651 62.300 0.022 0.000 1.038 311 V CB -1.334 30.526 31.823 0.062 0.000 0.651 311 V HN 0.943 nan 8.190 nan 0.000 0.450 312 N N -0.117 118.344 118.700 -0.399 0.000 2.091 312 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 312 N C 1.923 177.246 175.510 -0.312 0.000 1.021 312 N CA 1.887 54.682 53.050 -0.424 0.000 0.862 312 N CB -0.145 37.974 38.487 -0.613 0.000 1.018 312 N HN 0.584 nan 8.380 nan 0.000 0.429 313 Q N -1.588 118.047 119.800 -0.276 0.000 2.083 313 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 313 Q C 1.609 177.360 176.000 -0.416 0.000 0.969 313 Q CA 1.044 56.656 55.803 -0.318 0.000 0.838 313 Q CB -0.086 28.441 28.738 -0.352 0.000 0.900 313 Q HN 0.378 nan 8.270 nan 0.000 0.436 314 F N 0.604 120.342 119.950 -0.353 0.000 2.134 314 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 314 F C 1.972 177.201 175.800 -0.952 0.000 1.097 314 F CA 0.998 58.649 58.000 -0.583 0.000 1.264 314 F CB -0.256 38.444 39.000 -0.499 0.000 1.001 314 F HN 0.043 nan 8.300 nan 0.000 0.479 315 L N -0.894 119.983 121.223 -0.578 0.000 2.083 315 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 315 L C 2.349 178.555 176.870 -1.107 0.000 1.083 315 L CA 1.632 55.992 54.840 -0.799 0.000 0.752 315 L CB -0.984 40.686 42.059 -0.649 0.000 0.899 315 L HN 0.133 nan 8.230 nan 0.000 0.433 316 T N -1.209 112.914 114.554 -0.719 0.000 2.788 316 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 316 T C 1.912 176.477 174.700 -0.224 0.000 1.044 316 T CA 0.963 62.774 62.100 -0.481 0.000 1.139 316 T CB -0.034 68.700 68.868 -0.224 0.000 0.867 316 T HN 0.302 nan 8.240 nan 0.000 0.454 317 Q N 0.226 119.920 119.800 -0.177 0.000 2.020 317 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 317 Q C 2.184 178.318 176.000 0.222 0.000 0.982 317 Q CA 1.428 57.292 55.803 0.101 0.000 0.838 317 Q CB -0.673 28.113 28.738 0.081 0.000 0.899 317 Q HN 0.566 nan 8.270 nan 0.000 0.423 318 Y N -0.111 120.132 120.300 -0.095 0.000 2.256 318 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 318 Y C 2.172 177.971 175.900 -0.169 0.000 1.155 318 Y CA 0.076 58.056 58.100 -0.200 0.000 1.203 318 Y CB -0.871 37.355 38.460 -0.390 0.000 0.980 318 Y HN 0.054 nan 8.280 nan 0.000 0.530 319 F N -0.323 119.550 119.950 -0.127 0.000 2.307 319 F HA -0.180 4.347 4.527 0.000 0.000 0.301 319 F C 2.087 177.924 175.800 0.060 0.000 1.076 319 F CA 0.464 58.414 58.000 -0.084 0.000 1.383 319 F CB -1.303 37.699 39.000 0.003 0.000 1.055 319 F HN 0.078 nan 8.300 nan 0.000 0.526 320 L N -1.173 120.224 121.223 0.290 0.000 2.275 320 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 320 L C 1.751 178.647 176.870 0.043 0.000 1.119 320 L CA 0.979 55.895 54.840 0.127 0.000 0.790 320 L CB -0.700 41.371 42.059 0.020 0.000 0.919 320 L HN 0.218 nan 8.230 nan 0.000 0.443 321 H N -0.012 119.129 119.070 0.118 0.000 2.555 321 H HA 0.164 4.720 4.556 -0.000 0.000 0.283 321 H C 0.230 175.656 175.328 0.162 0.000 1.037 321 H CA -0.138 55.966 56.048 0.094 0.000 1.169 321 H CB 0.193 29.973 29.762 0.030 0.000 1.375 321 H HN 0.483 nan 8.280 nan 0.000 0.582 322 Q N 1.867 121.842 119.800 0.291 0.000 2.327 322 Q HA 0.100 4.440 4.340 -0.000 0.000 0.254 322 Q C -0.354 175.721 176.000 0.125 0.000 0.952 322 Q CA -0.240 55.720 55.803 0.261 0.000 0.884 322 Q CB 0.883 29.769 28.738 0.247 0.000 1.224 322 Q HN 0.289 nan 8.270 nan 0.000 0.422 323 Q N 1.531 121.387 119.800 0.092 0.000 2.303 323 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 323 Q C -2.552 173.466 176.000 0.029 0.000 1.011 323 Q CA -1.780 54.050 55.803 0.046 0.000 0.740 323 Q CB 0.716 29.471 28.738 0.029 0.000 1.250 323 Q HN 0.347 nan 8.270 nan 0.000 0.458 324 P HA 0.695 nan 4.420 nan 0.000 0.310 324 P C -0.930 176.384 177.300 0.023 0.000 1.309 324 P CA -0.871 62.240 63.100 0.018 0.000 0.769 324 P CB 0.608 32.310 31.700 0.003 0.000 1.327 325 A N 0.665 123.494 122.820 0.014 0.000 2.354 325 A HA 0.379 4.699 4.320 -0.000 0.000 0.269 325 A C 0.156 177.721 177.584 -0.031 0.000 1.109 325 A CA -0.274 51.765 52.037 0.004 0.000 0.800 325 A CB -0.452 18.548 19.000 -0.001 0.000 1.045 325 A HN 0.596 nan 8.150 nan 0.000 0.489 326 N N 1.660 120.323 118.700 -0.062 0.000 2.519 326 N HA 0.147 4.887 4.740 -0.000 0.000 0.286 326 N C 0.649 176.065 175.510 -0.157 0.000 1.079 326 N CA -0.486 52.508 53.050 -0.093 0.000 0.878 326 N CB 1.320 39.764 38.487 -0.071 0.000 1.375 326 N HN 0.534 nan 8.380 nan 0.000 0.514 327 C N 2.767 121.944 119.300 -0.205 0.000 2.363 327 C HA -0.158 4.302 4.460 -0.000 0.000 0.274 327 C C 2.450 177.227 174.990 -0.355 0.000 1.183 327 C CA 0.879 59.696 59.018 -0.335 0.000 1.771 327 C CB -0.404 26.972 27.740 -0.607 0.000 2.059 327 C HN 0.718 nan 8.230 nan 0.000 0.455 328 K N 0.096 120.310 120.400 -0.311 0.000 2.097 328 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 328 K C 1.889 178.460 176.600 -0.047 0.000 1.049 328 K CA 1.268 57.469 56.287 -0.143 0.000 0.933 328 K CB -0.321 32.130 32.500 -0.083 0.000 0.717 328 K HN 0.401 nan 8.250 nan 0.000 0.442 329 V N 1.671 121.542 119.914 -0.073 0.000 2.343 329 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 329 V C 1.970 178.055 176.094 -0.014 0.000 1.051 329 V CA 1.829 64.111 62.300 -0.030 0.000 1.036 329 V CB -0.385 31.412 31.823 -0.044 0.000 0.654 329 V HN 0.348 nan 8.190 nan 0.000 0.451 330 E N -0.092 120.005 120.200 -0.171 0.000 2.046 330 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 330 E C 2.429 179.095 176.600 0.109 0.000 0.982 330 E CA 1.399 57.573 56.400 -0.377 0.000 0.800 330 E CB -0.211 29.083 29.700 -0.677 0.000 0.756 330 E HN 0.497 nan 8.360 nan 0.000 0.449 331 S N 1.173 116.976 115.700 0.171 0.000 2.370 331 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 331 S C 1.917 176.680 174.600 0.271 0.000 1.033 331 S CA 0.867 59.281 58.200 0.356 0.000 1.011 331 S CB -0.208 63.275 63.200 0.471 0.000 0.852 331 S HN 0.147 nan 8.310 nan 0.000 0.457 332 L N 1.654 122.983 121.223 0.176 0.000 2.141 332 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 332 L C 2.241 179.185 176.870 0.122 0.000 1.094 332 L CA 1.555 56.472 54.840 0.129 0.000 0.763 332 L CB -0.980 41.133 42.059 0.089 0.000 0.908 332 L HN 0.221 nan 8.230 nan 0.000 0.437 333 A N -0.679 122.268 122.820 0.211 0.000 1.873 333 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 333 A C 2.185 179.891 177.584 0.203 0.000 1.186 333 A CA 1.912 54.119 52.037 0.283 0.000 0.616 333 A CB -0.483 18.881 19.000 0.607 0.000 0.823 333 A HN 0.430 nan 8.150 nan 0.000 0.442 334 M N -1.416 118.346 119.600 0.270 0.000 2.073 334 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 334 M C 2.148 178.391 176.300 -0.095 0.000 1.070 334 M CA 1.533 56.938 55.300 0.174 0.000 1.103 334 M CB -1.579 31.226 32.600 0.341 0.000 1.321 334 M HN 0.537 nan 8.290 nan 0.000 0.405 335 F N 1.493 121.099 119.950 -0.574 0.000 2.063 335 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 335 F C 2.147 177.619 175.800 -0.547 0.000 1.109 335 F CA 1.733 59.088 58.000 -1.076 0.000 1.212 335 F CB -0.717 37.720 39.000 -0.938 0.000 0.973 335 F HN 0.041 nan 8.300 nan 0.000 0.480 336 L N -0.371 120.538 121.223 -0.523 0.000 2.093 336 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 336 L C 2.764 179.377 176.870 -0.429 0.000 1.085 336 L CA 1.257 55.735 54.840 -0.603 0.000 0.755 336 L CB -1.543 40.298 42.059 -0.363 0.000 0.904 336 L HN 0.369 nan 8.230 nan 0.000 0.435 337 G N -0.655 108.003 108.800 -0.237 0.000 2.403 337 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 337 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 337 G C 1.415 176.241 174.900 -0.124 0.000 1.154 337 G CA 0.242 45.261 45.100 -0.135 0.000 0.784 337 G HN 0.356 nan 8.290 nan 0.000 0.538 338 E N 0.122 120.245 120.200 -0.130 0.000 2.085 338 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 338 E C 2.555 178.971 176.600 -0.307 0.000 0.994 338 E CA 0.625 56.910 56.400 -0.192 0.000 0.801 338 E CB -0.221 29.429 29.700 -0.082 0.000 0.743 338 E HN 0.401 nan 8.360 nan 0.000 0.453 339 L N 1.016 121.966 121.223 -0.455 0.000 2.043 339 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 339 L C 2.704 179.330 176.870 -0.406 0.000 1.075 339 L CA 1.508 56.075 54.840 -0.455 0.000 0.752 339 L CB -0.727 40.990 42.059 -0.570 0.000 0.891 339 L HN 0.206 nan 8.230 nan 0.000 0.432 340 S N -0.140 115.242 115.700 -0.530 0.000 2.442 340 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 340 S C 1.843 176.256 174.600 -0.312 0.000 1.007 340 S CA 0.784 58.518 58.200 -0.776 0.000 0.965 340 S CB -0.587 62.035 63.200 -0.964 0.000 0.773 340 S HN 0.418 nan 8.310 nan 0.000 0.504 341 L N 0.674 121.762 121.223 -0.224 0.000 2.217 341 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 341 L C 2.387 179.230 176.870 -0.044 0.000 1.107 341 L CA 0.577 55.342 54.840 -0.124 0.000 0.783 341 L CB -0.572 41.361 42.059 -0.210 0.000 0.919 341 L HN 0.291 nan 8.230 nan 0.000 0.442 342 I N -0.367 120.164 120.570 -0.066 0.000 2.361 342 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 342 I C 0.180 176.352 176.117 0.091 0.000 1.133 342 I CA 1.309 62.606 61.300 -0.006 0.000 1.413 342 I CB -0.591 37.350 38.000 -0.098 0.000 1.073 342 I HN 0.249 nan 8.210 nan 0.000 0.424 343 D N 1.041 121.538 120.400 0.162 0.000 2.464 343 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 343 D C 0.996 177.418 176.300 0.203 0.000 1.104 343 D CA -0.019 54.112 54.000 0.218 0.000 0.883 343 D CB 1.985 42.963 40.800 0.297 0.000 1.050 343 D HN -0.010 nan 8.370 nan 0.000 0.524 344 A N 2.619 125.494 122.820 0.093 0.000 1.898 344 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 344 A C 1.304 178.862 177.584 -0.043 0.000 1.181 344 A CA 1.179 53.235 52.037 0.032 0.000 0.620 344 A CB -0.047 18.925 19.000 -0.048 0.000 0.819 344 A HN 0.527 nan 8.150 nan 0.000 0.442 345 D N -0.814 119.548 120.400 -0.064 0.000 4.002 345 D HA -0.259 4.381 4.640 -0.000 0.000 0.429 345 D C -0.680 175.525 176.300 -0.158 0.000 0.498 345 D CA 2.582 56.532 54.000 -0.083 0.000 1.251 345 D CB -2.166 38.622 40.800 -0.020 0.000 0.472 345 D HN 0.513 nan 8.370 nan 0.000 0.263 346 P HA 0.093 nan 4.420 nan 0.000 0.229 346 P C 1.467 178.561 177.300 -0.345 0.000 1.160 346 P CA 0.826 63.703 63.100 -0.372 0.000 0.855 346 P CB -0.106 31.296 31.700 -0.496 0.000 0.898 347 Y N -0.231 120.090 120.300 0.034 0.000 2.439 347 Y HA 0.022 4.572 4.550 -0.000 0.000 0.292 347 Y C 2.112 178.029 175.900 0.029 0.000 1.130 347 Y CA 0.276 58.441 58.100 0.108 0.000 1.254 347 Y CB -1.020 37.498 38.460 0.097 0.000 1.000 347 Y HN -0.165 nan 8.280 nan 0.000 0.554 348 L N 0.368 121.626 121.223 0.059 0.000 2.450 348 L HA -0.150 4.190 4.340 -0.000 0.000 0.224 348 L C 1.839 178.658 176.870 -0.084 0.000 1.149 348 L CA 1.414 56.263 54.840 0.015 0.000 0.816 348 L CB -0.561 41.488 42.059 -0.017 0.000 0.932 348 L HN 0.109 nan 8.230 nan 0.000 0.449 349 K N -1.607 118.637 120.400 -0.259 0.000 2.366 349 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 349 K C -0.447 175.881 176.600 -0.453 0.000 1.044 349 K CA 0.397 56.419 56.287 -0.442 0.000 0.973 349 K CB 0.150 32.166 32.500 -0.806 0.000 0.767 349 K HN 0.161 nan 8.250 nan 0.000 0.475 350 Y N 0.552 120.854 120.300 0.003 0.000 2.393 350 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 350 Y C 0.346 176.242 175.900 -0.008 0.000 0.988 350 Y CA -1.219 56.870 58.100 -0.018 0.000 1.078 350 Y CB 0.822 39.275 38.460 -0.012 0.000 1.203 350 Y HN -0.223 nan 8.280 nan 0.000 0.453 351 L N 4.716 126.004 121.223 0.108 0.000 2.529 351 L HA -0.014 4.326 4.340 -0.000 0.000 0.287 351 L C -1.352 175.533 176.870 0.026 0.000 1.241 351 L CA -1.096 53.773 54.840 0.048 0.000 0.857 351 L CB 0.274 42.339 42.059 0.011 0.000 1.113 351 L HN 0.490 nan 8.230 nan 0.000 0.504 352 P HA -0.201 nan 4.420 nan 0.000 0.216 352 P C 1.596 178.817 177.300 -0.132 0.000 1.150 352 P CA 1.604 64.722 63.100 0.030 0.000 0.843 352 P CB 0.042 31.842 31.700 0.166 0.000 0.787 353 S N -1.305 114.091 115.700 -0.506 0.000 2.400 353 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 353 S C 1.951 176.523 174.600 -0.046 0.000 1.025 353 S CA 1.605 59.397 58.200 -0.680 0.000 0.993 353 S CB -1.741 60.924 63.200 -0.893 0.000 0.808 353 S HN -0.008 nan 8.310 nan 0.000 0.478 354 V N 2.203 122.043 119.914 -0.123 0.000 2.302 354 V HA -0.020 4.100 4.120 -0.000 0.000 0.243 354 V C 2.463 178.446 176.094 -0.185 0.000 1.036 354 V CA 1.502 63.646 62.300 -0.259 0.000 1.020 354 V CB -0.772 30.865 31.823 -0.310 0.000 0.657 354 V HN 0.455 nan 8.190 nan 0.000 0.453 355 I N 0.981 121.491 120.570 -0.100 0.000 2.194 355 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 355 I C 2.654 178.753 176.117 -0.030 0.000 1.093 355 I CA 1.714 62.965 61.300 -0.082 0.000 1.355 355 I CB -0.610 37.375 38.000 -0.024 0.000 1.046 355 I HN 0.312 nan 8.210 nan 0.000 0.413 356 A N 0.878 123.718 122.820 0.033 0.000 1.969 356 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 356 A C 2.439 180.235 177.584 0.352 0.000 1.169 356 A CA 1.723 53.843 52.037 0.139 0.000 0.635 356 A CB -1.265 17.743 19.000 0.014 0.000 0.810 356 A HN 0.467 nan 8.150 nan 0.000 0.445 357 G N -0.403 108.546 108.800 0.249 0.000 2.404 357 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 357 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 357 G C 1.761 176.524 174.900 -0.228 0.000 1.174 357 G CA 1.378 46.385 45.100 -0.154 0.000 0.780 357 G HN 0.756 nan 8.290 nan 0.000 0.537 358 A N 1.214 123.914 122.820 -0.201 0.000 1.902 358 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 358 A C 2.818 180.419 177.584 0.028 0.000 1.181 358 A CA 2.297 54.247 52.037 -0.146 0.000 0.623 358 A CB -0.829 18.054 19.000 -0.195 0.000 0.818 358 A HN 0.810 nan 8.150 nan 0.000 0.443 359 A N -1.381 121.482 122.820 0.072 0.000 1.933 359 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 359 A C 2.025 179.771 177.584 0.269 0.000 1.175 359 A CA 1.721 53.827 52.037 0.116 0.000 0.628 359 A CB -0.612 18.442 19.000 0.091 0.000 0.814 359 A HN 0.664 nan 8.150 nan 0.000 0.444 360 F N -0.079 120.019 119.950 0.246 0.000 2.118 360 F HA -0.002 4.525 4.527 -0.000 0.000 0.293 360 F C 2.112 178.118 175.800 0.343 0.000 1.102 360 F CA 1.612 59.846 58.000 0.390 0.000 1.247 360 F CB -0.991 38.378 39.000 0.615 0.000 1.017 360 F HN 0.473 nan 8.300 nan 0.000 0.475 361 H N 0.128 119.310 119.070 0.186 0.000 2.265 361 H HA -0.251 4.305 4.556 -0.000 0.000 0.293 361 H C 2.184 177.528 175.328 0.027 0.000 1.089 361 H CA 2.789 58.869 56.048 0.054 0.000 1.244 361 H CB -0.819 28.948 29.762 0.009 0.000 1.355 361 H HN 0.278 nan 8.280 nan 0.000 0.485 362 L N 0.361 121.619 121.223 0.057 0.000 2.081 362 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 362 L C 2.485 179.375 176.870 0.035 0.000 1.080 362 L CA 2.087 56.951 54.840 0.039 0.000 0.754 362 L CB -1.309 40.819 42.059 0.114 0.000 0.893 362 L HN 0.511 nan 8.230 nan 0.000 0.433 363 A N -1.593 121.239 122.820 0.020 0.000 1.929 363 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 363 A C 2.113 179.667 177.584 -0.050 0.000 1.176 363 A CA 1.297 53.349 52.037 0.026 0.000 0.628 363 A CB -0.656 18.400 19.000 0.094 0.000 0.816 363 A HN 0.369 nan 8.150 nan 0.000 0.444 364 L N -1.647 119.468 121.223 -0.180 0.000 2.056 364 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 364 L C 2.275 179.058 176.870 -0.146 0.000 1.078 364 L CA 1.895 56.596 54.840 -0.233 0.000 0.749 364 L CB -1.380 40.445 42.059 -0.391 0.000 0.901 364 L HN 0.606 nan 8.230 nan 0.000 0.433 365 Y N 0.146 120.262 120.300 -0.307 0.000 2.163 365 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 365 Y C 2.510 178.344 175.900 -0.110 0.000 1.136 365 Y CA 2.193 60.141 58.100 -0.252 0.000 1.147 365 Y CB -0.456 37.766 38.460 -0.395 0.000 0.987 365 Y HN 0.144 nan 8.280 nan 0.000 0.509 366 T N -0.625 113.930 114.554 0.001 0.000 2.759 366 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 366 T C 1.875 176.525 174.700 -0.084 0.000 1.042 366 T CA 1.825 63.925 62.100 0.000 0.000 1.140 366 T CB -0.569 68.412 68.868 0.188 0.000 0.864 366 T HN 0.227 nan 8.240 nan 0.000 0.455 367 V N 0.900 120.767 119.914 -0.079 0.000 2.788 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.241 367 V C 2.521 178.558 176.094 -0.095 0.000 1.083 367 V CA 1.674 63.938 62.300 -0.060 0.000 1.103 367 V CB 0.180 31.981 31.823 -0.037 0.000 0.800 367 V HN 0.671 nan 8.190 nan 0.000 0.476 368 T N -4.023 110.457 114.554 -0.123 0.000 3.004 368 T HA 0.340 4.690 4.350 -0.000 0.000 0.266 368 T C 1.535 176.145 174.700 -0.151 0.000 0.986 368 T CA 0.948 62.980 62.100 -0.114 0.000 0.902 368 T CB 0.971 69.789 68.868 -0.083 0.000 1.118 368 T HN 0.838 nan 8.240 nan 0.000 0.522 369 G N 1.808 110.455 108.800 -0.254 0.000 2.189 369 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 369 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 369 G C 0.058 174.905 174.900 -0.088 0.000 0.975 369 G CA 0.559 45.477 45.100 -0.304 0.000 0.644 369 G HN 0.762 nan 8.290 nan 0.000 0.537 370 Q N 0.013 119.777 119.800 -0.060 0.000 2.584 370 Q HA 0.628 4.968 4.340 -0.000 0.000 0.218 370 Q C 0.249 176.273 176.000 0.040 0.000 1.079 370 Q CA 0.494 56.299 55.803 0.004 0.000 1.008 370 Q CB 0.729 29.457 28.738 -0.016 0.000 1.267 370 Q HN 0.219 nan 8.270 nan 0.000 0.586 371 S N -0.834 114.926 115.700 0.099 0.000 2.570 371 S HA 0.210 4.680 4.470 -0.000 0.000 0.286 371 S C -1.538 173.261 174.600 0.332 0.000 1.099 371 S CA -0.775 57.588 58.200 0.272 0.000 0.913 371 S CB 0.680 64.053 63.200 0.287 0.000 1.085 371 S HN 0.637 nan 8.310 nan 0.000 0.480 372 W N 6.304 127.814 121.300 0.351 0.000 2.550 372 W HA -0.039 4.621 4.660 -0.000 0.000 0.361 372 W C -2.462 174.119 176.519 0.103 0.000 1.014 372 W CA -0.495 56.956 57.345 0.176 0.000 1.069 372 W CB 0.196 29.714 29.460 0.096 0.000 1.115 372 W HN 0.420 nan 8.180 nan 0.000 0.586 373 P HA -0.000 nan 4.420 nan 0.000 0.275 373 P C 0.286 177.388 177.300 -0.330 0.000 1.228 373 P CA 0.276 63.267 63.100 -0.181 0.000 0.786 373 P CB 1.048 32.702 31.700 -0.077 0.000 0.927 374 E N 1.677 121.783 120.200 -0.156 0.000 2.085 374 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 374 E C 1.911 178.415 176.600 -0.160 0.000 0.994 374 E CA 2.227 58.547 56.400 -0.134 0.000 0.801 374 E CB -0.546 29.123 29.700 -0.052 0.000 0.743 374 E HN 0.525 nan 8.360 nan 0.000 0.453 375 S N -0.307 115.324 115.700 -0.115 0.000 2.400 375 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 375 S C 1.978 176.417 174.600 -0.268 0.000 1.025 375 S CA 1.116 59.277 58.200 -0.064 0.000 0.993 375 S CB -0.383 62.909 63.200 0.152 0.000 0.808 375 S HN 0.268 nan 8.310 nan 0.000 0.478 376 L N 0.402 121.289 121.223 -0.560 0.000 2.162 376 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 376 L C 2.473 178.949 176.870 -0.657 0.000 1.086 376 L CA 0.562 54.858 54.840 -0.906 0.000 0.778 376 L CB -0.458 40.696 42.059 -1.510 0.000 0.928 376 L HN 0.273 nan 8.230 nan 0.000 0.446 377 I N -0.027 120.209 120.570 -0.557 0.000 2.145 377 I HA -0.374 3.796 4.170 -0.000 0.000 0.244 377 I C 2.672 178.734 176.117 -0.091 0.000 1.075 377 I CA 1.561 62.790 61.300 -0.118 0.000 1.332 377 I CB -0.300 37.680 38.000 -0.033 0.000 1.033 377 I HN 0.213 nan 8.210 nan 0.000 0.410 378 R N 0.522 120.944 120.500 -0.131 0.000 2.073 378 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 378 R C 2.322 178.562 176.300 -0.101 0.000 1.120 378 R CA 1.219 57.271 56.100 -0.080 0.000 0.967 378 R CB -0.244 30.022 30.300 -0.058 0.000 0.862 378 R HN 0.236 nan 8.270 nan 0.000 0.436 379 K N -0.157 120.135 120.400 -0.179 0.000 2.026 379 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 379 K C 1.840 178.323 176.600 -0.194 0.000 1.048 379 K CA 1.976 58.133 56.287 -0.217 0.000 0.929 379 K CB 0.010 32.286 32.500 -0.373 0.000 0.713 379 K HN 0.323 nan 8.250 nan 0.000 0.439 380 T N -4.012 110.408 114.554 -0.222 0.000 3.044 380 T HA 0.176 4.526 4.350 -0.000 0.000 0.255 380 T C 1.365 175.861 174.700 -0.339 0.000 1.073 380 T CA 0.578 62.531 62.100 -0.245 0.000 1.125 380 T CB 0.231 68.924 68.868 -0.292 0.000 0.908 380 T HN 0.384 nan 8.240 nan 0.000 0.480 381 G N 0.905 109.615 108.800 -0.150 0.000 2.143 381 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 381 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 381 G C -0.382 174.574 174.900 0.093 0.000 0.991 381 G CA 0.133 45.209 45.100 -0.042 0.000 0.689 381 G HN 0.596 nan 8.290 nan 0.000 0.522 382 Y N 1.766 122.163 120.300 0.161 0.000 2.353 382 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 382 Y C 1.259 177.311 175.900 0.253 0.000 0.972 382 Y CA -1.072 57.115 58.100 0.144 0.000 1.157 382 Y CB 0.819 39.330 38.460 0.086 0.000 1.157 382 Y HN 0.314 nan 8.280 nan 0.000 0.495 383 T N -0.596 114.119 114.554 0.269 0.000 2.816 383 T HA 0.193 4.543 4.350 -0.000 0.000 0.282 383 T C 1.120 175.881 174.700 0.103 0.000 0.993 383 T CA -0.767 61.461 62.100 0.213 0.000 0.994 383 T CB 0.929 69.860 68.868 0.105 0.000 1.025 383 T HN 0.494 nan 8.240 nan 0.000 0.529 384 L N 0.161 121.442 121.223 0.096 0.000 2.191 384 L HA 0.084 4.424 4.340 -0.000 0.000 0.212 384 L C 2.376 179.137 176.870 -0.182 0.000 1.103 384 L CA 1.900 56.676 54.840 -0.106 0.000 0.769 384 L CB -1.335 40.690 42.059 -0.058 0.000 0.908 384 L HN 0.940 nan 8.230 nan 0.000 0.438 385 E N -0.573 119.574 120.200 -0.088 0.000 2.072 385 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 385 E C 2.281 178.812 176.600 -0.115 0.000 0.982 385 E CA 1.256 57.599 56.400 -0.095 0.000 0.803 385 E CB -0.220 29.452 29.700 -0.047 0.000 0.755 385 E HN 0.646 nan 8.360 nan 0.000 0.453 386 S N 0.153 115.797 115.700 -0.094 0.000 2.442 386 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 386 S C 1.837 176.297 174.600 -0.233 0.000 1.007 386 S CA 1.014 59.142 58.200 -0.120 0.000 0.965 386 S CB -0.491 62.673 63.200 -0.061 0.000 0.773 386 S HN 0.354 nan 8.310 nan 0.000 0.504 387 L N 0.545 121.582 121.223 -0.311 0.000 2.492 387 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 387 L C 2.633 179.303 176.870 -0.333 0.000 1.132 387 L CA 0.524 55.117 54.840 -0.412 0.000 0.850 387 L CB -0.422 41.290 42.059 -0.580 0.000 0.966 387 L HN 0.314 nan 8.230 nan 0.000 0.454 388 K N 1.016 121.266 120.400 -0.250 0.000 2.044 388 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 388 K C -0.433 176.072 176.600 -0.157 0.000 1.049 388 K CA 1.651 57.821 56.287 -0.194 0.000 0.927 388 K CB -0.730 31.684 32.500 -0.143 0.000 0.713 388 K HN 0.165 nan 8.250 nan 0.000 0.443 389 P HA -0.210 nan 4.420 nan 0.000 0.214 389 P C 1.630 178.828 177.300 -0.169 0.000 1.163 389 P CA 1.239 64.301 63.100 -0.065 0.000 0.889 389 P CB -0.171 31.549 31.700 0.034 0.000 0.790 390 C N -1.356 117.677 119.300 -0.444 0.000 2.440 390 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 390 C C 2.520 177.308 174.990 -0.337 0.000 1.295 390 C CA 0.339 58.879 59.018 -0.797 0.000 1.738 390 C CB -2.071 24.978 27.740 -1.151 0.000 1.987 390 C HN 0.066 nan 8.230 nan 0.000 0.492 391 L N 1.002 122.072 121.223 -0.255 0.000 2.083 391 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 391 L C 2.459 179.314 176.870 -0.026 0.000 1.083 391 L CA 1.948 56.707 54.840 -0.134 0.000 0.752 391 L CB -0.847 41.104 42.059 -0.180 0.000 0.899 391 L HN 0.355 nan 8.230 nan 0.000 0.433 392 M N -1.417 118.162 119.600 -0.035 0.000 2.086 392 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 392 M C 1.870 178.217 176.300 0.079 0.000 1.067 392 M CA 1.484 56.809 55.300 0.043 0.000 1.116 392 M CB -1.044 31.564 32.600 0.013 0.000 1.348 392 M HN 0.200 nan 8.290 nan 0.000 0.407 393 D N 0.828 121.252 120.400 0.040 0.000 2.092 393 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 393 D C 2.011 178.422 176.300 0.184 0.000 0.994 393 D CA 1.178 55.213 54.000 0.059 0.000 0.828 393 D CB -0.338 40.459 40.800 -0.006 0.000 0.963 393 D HN 0.161 nan 8.370 nan 0.000 0.450 394 L N 0.581 121.931 121.223 0.212 0.000 2.131 394 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 394 L C 2.181 179.187 176.870 0.227 0.000 1.092 394 L CA 1.686 56.656 54.840 0.216 0.000 0.759 394 L CB -0.671 41.436 42.059 0.081 0.000 0.903 394 L HN 0.232 nan 8.230 nan 0.000 0.435 395 H N -1.805 117.333 119.070 0.114 0.000 2.363 395 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 395 H C 1.865 177.276 175.328 0.138 0.000 1.074 395 H CA 1.058 57.194 56.048 0.146 0.000 1.354 395 H CB 0.481 30.295 29.762 0.088 0.000 1.397 395 H HN 0.342 nan 8.280 nan 0.000 0.516 396 Q N 0.195 119.992 119.800 -0.005 0.000 2.096 396 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 396 Q C 2.327 178.341 176.000 0.023 0.000 0.982 396 Q CA 1.744 57.510 55.803 -0.062 0.000 0.850 396 Q CB -0.715 28.021 28.738 -0.004 0.000 0.901 396 Q HN 0.475 nan 8.270 nan 0.000 0.422 397 T N 0.807 115.432 114.554 0.119 0.000 2.746 397 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 397 T C 1.548 176.340 174.700 0.155 0.000 1.039 397 T CA 1.172 63.362 62.100 0.149 0.000 1.142 397 T CB -0.375 68.617 68.868 0.205 0.000 0.866 397 T HN 0.250 nan 8.240 nan 0.000 0.444 398 Y N 1.922 122.221 120.300 -0.002 0.000 2.145 398 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 398 Y C 2.033 177.945 175.900 0.021 0.000 1.145 398 Y CA 0.596 58.705 58.100 0.015 0.000 1.148 398 Y CB -1.011 37.495 38.460 0.077 0.000 0.981 398 Y HN 0.151 nan 8.280 nan 0.000 0.507 399 L N -0.032 121.159 121.223 -0.052 0.000 1.997 399 L HA -0.314 4.026 4.340 -0.000 0.000 0.216 399 L C 2.260 179.110 176.870 -0.034 0.000 1.074 399 L CA 2.285 57.034 54.840 -0.151 0.000 0.763 399 L CB -0.499 41.422 42.059 -0.230 0.000 0.890 399 L HN 0.030 nan 8.230 nan 0.000 0.434 400 K N -0.530 119.884 120.400 0.023 0.000 2.459 400 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 400 K C 2.008 178.682 176.600 0.123 0.000 1.030 400 K CA 0.615 56.941 56.287 0.064 0.000 1.026 400 K CB -0.112 32.429 32.500 0.068 0.000 0.809 400 K HN 0.269 nan 8.250 nan 0.000 0.504 401 A N 2.229 125.138 122.820 0.148 0.000 1.915 401 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 401 A C -0.530 177.162 177.584 0.180 0.000 1.198 401 A CA 1.631 53.773 52.037 0.176 0.000 0.647 401 A CB -1.510 17.629 19.000 0.232 0.000 0.825 401 A HN 0.182 nan 8.150 nan 0.000 0.456 402 P HA -0.040 nan 4.420 nan 0.000 0.230 402 P C 1.034 178.401 177.300 0.111 0.000 1.158 402 P CA 1.000 64.176 63.100 0.127 0.000 0.769 402 P CB 0.111 31.865 31.700 0.091 0.000 0.807 403 Q N -2.297 117.568 119.800 0.109 0.000 2.384 403 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 403 Q C 0.500 176.566 176.000 0.110 0.000 0.904 403 Q CA 0.176 56.031 55.803 0.086 0.000 0.933 403 Q CB -0.854 27.915 28.738 0.052 0.000 1.077 403 Q HN 0.436 nan 8.270 nan 0.000 0.522 404 H N -1.147 117.955 119.070 0.054 0.000 2.707 404 H HA 0.298 4.854 4.556 -0.000 0.000 0.359 404 H C 1.147 176.506 175.328 0.051 0.000 1.113 404 H CA 0.396 56.474 56.048 0.050 0.000 1.422 404 H CB 1.170 30.966 29.762 0.057 0.000 1.443 404 H HN 0.125 nan 8.280 nan 0.000 0.591 405 A N 3.286 126.039 122.820 -0.113 0.000 1.978 405 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 405 A C 0.801 178.537 177.584 0.254 0.000 1.170 405 A CA 1.224 53.296 52.037 0.058 0.000 0.636 405 A CB -0.225 18.745 19.000 -0.049 0.000 0.810 405 A HN 0.744 nan 8.150 nan 0.000 0.448 406 Q N -0.453 119.705 119.800 0.597 0.000 2.257 406 Q HA 0.473 4.813 4.340 -0.000 0.000 0.255 406 Q C 0.067 176.171 176.000 0.173 0.000 0.920 406 Q CA -0.031 55.947 55.803 0.292 0.000 0.927 406 Q CB 1.479 30.334 28.738 0.196 0.000 1.229 406 Q HN 0.361 nan 8.270 nan 0.000 0.433 407 Q N 0.579 120.459 119.800 0.133 0.000 2.127 407 Q HA 0.211 4.551 4.340 -0.000 0.000 0.222 407 Q C 0.461 176.530 176.000 0.115 0.000 0.794 407 Q CA 0.050 55.925 55.803 0.121 0.000 1.010 407 Q CB 1.000 29.811 28.738 0.121 0.000 1.170 407 Q HN 0.559 nan 8.270 nan 0.000 0.479 408 S N 0.835 116.597 115.700 0.103 0.000 2.383 408 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 408 S C 1.941 176.619 174.600 0.130 0.000 1.026 408 S CA 0.845 59.106 58.200 0.102 0.000 0.981 408 S CB 0.028 63.281 63.200 0.087 0.000 0.818 408 S HN 0.334 nan 8.310 nan 0.000 0.472 409 I N 1.146 121.804 120.570 0.147 0.000 2.286 409 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 409 I C 2.708 179.078 176.117 0.422 0.000 1.104 409 I CA 0.994 62.451 61.300 0.262 0.000 1.397 409 I CB -0.301 37.793 38.000 0.157 0.000 1.072 409 I HN 0.160 nan 8.210 nan 0.000 0.417 410 R N 0.672 121.394 120.500 0.370 0.000 2.096 410 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 410 R C 2.239 178.642 176.300 0.172 0.000 1.139 410 R CA 1.389 57.674 56.100 0.309 0.000 0.952 410 R CB -0.298 30.151 30.300 0.249 0.000 0.854 410 R HN 0.369 nan 8.270 nan 0.000 0.436 411 E N 0.620 120.906 120.200 0.144 0.000 2.110 411 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 411 E C 1.841 178.488 176.600 0.078 0.000 0.988 411 E CA 0.962 57.419 56.400 0.095 0.000 0.804 411 E CB -0.108 29.641 29.700 0.081 0.000 0.745 411 E HN 0.306 nan 8.360 nan 0.000 0.458 412 K N 0.061 120.513 120.400 0.087 0.000 2.057 412 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 412 K C 1.471 178.013 176.600 -0.096 0.000 1.049 412 K CA 1.116 57.402 56.287 -0.001 0.000 0.931 412 K CB -0.103 32.377 32.500 -0.033 0.000 0.714 412 K HN 0.110 nan 8.250 nan 0.000 0.440 413 Y N 0.856 121.124 120.300 -0.054 0.000 2.471 413 Y HA 0.098 4.648 4.550 -0.000 0.000 0.286 413 Y C 1.484 177.324 175.900 -0.101 0.000 1.188 413 Y CA 0.328 58.333 58.100 -0.159 0.000 1.286 413 Y CB 0.448 38.658 38.460 -0.417 0.000 1.072 413 Y HN 0.012 nan 8.280 nan 0.000 0.517 414 K N 0.054 120.483 120.400 0.048 0.000 2.296 414 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 414 K C 0.847 177.473 176.600 0.043 0.000 1.048 414 K CA 0.195 56.502 56.287 0.034 0.000 0.966 414 K CB -0.038 32.480 32.500 0.029 0.000 0.754 414 K HN 0.241 nan 8.250 nan 0.000 0.466 415 N N 0.937 119.673 118.700 0.060 0.000 2.340 415 N HA -0.075 4.665 4.740 -0.000 0.000 0.236 415 N C 0.946 176.442 175.510 -0.023 0.000 1.296 415 N CA 0.395 53.454 53.050 0.015 0.000 0.896 415 N CB 0.989 39.481 38.487 0.009 0.000 1.127 415 N HN 0.061 nan 8.380 nan 0.000 0.442 416 S N 1.669 117.314 115.700 -0.091 0.000 2.446 416 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 416 S C 1.690 176.109 174.600 -0.302 0.000 1.016 416 S CA 0.457 58.573 58.200 -0.141 0.000 0.943 416 S CB -0.072 63.062 63.200 -0.111 0.000 0.786 416 S HN 0.696 nan 8.310 nan 0.000 0.508 417 K N 0.316 120.512 120.400 -0.340 0.000 2.218 417 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 417 K C 0.244 176.412 176.600 -0.720 0.000 1.046 417 K CA 1.282 57.241 56.287 -0.547 0.000 0.933 417 K CB -0.216 31.905 32.500 -0.631 0.000 0.728 417 K HN 0.571 nan 8.250 nan 0.000 0.454 418 Y N 0.113 120.281 120.300 -0.220 0.000 2.658 418 Y HA 0.187 4.737 4.550 -0.000 0.000 0.276 418 Y C -0.245 175.696 175.900 0.070 0.000 1.167 418 Y CA -0.416 57.661 58.100 -0.039 0.000 1.230 418 Y CB -0.052 38.392 38.460 -0.027 0.000 1.144 418 Y HN 0.153 nan 8.280 nan 0.000 0.529 419 H N -1.398 117.728 119.070 0.094 0.000 2.921 419 H HA -0.201 4.355 4.556 -0.000 0.000 0.281 419 H C 1.688 177.057 175.328 0.068 0.000 1.165 419 H CA 0.804 56.891 56.048 0.065 0.000 1.151 419 H CB -1.561 28.243 29.762 0.070 0.000 1.311 419 H HN 0.617 nan 8.280 nan 0.000 0.361 420 G N -0.062 108.815 108.800 0.128 0.000 2.258 420 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 420 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 420 G C 1.211 176.145 174.900 0.057 0.000 1.021 420 G CA 1.470 46.618 45.100 0.081 0.000 0.798 420 G HN 0.929 nan 8.290 nan 0.000 0.507 421 V N -1.630 118.331 119.914 0.078 0.000 2.913 421 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 421 V C 2.599 178.592 176.094 -0.168 0.000 1.098 421 V CA 2.369 64.675 62.300 0.009 0.000 1.121 421 V CB -0.316 31.543 31.823 0.061 0.000 0.714 421 V HN 1.183 nan 8.190 nan 0.000 0.487 422 S N 0.266 115.746 115.700 -0.367 0.000 2.561 422 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 422 S C 1.669 176.202 174.600 -0.111 0.000 0.977 422 S CA 0.990 58.871 58.200 -0.530 0.000 0.926 422 S CB -0.638 62.055 63.200 -0.846 0.000 0.769 422 S HN 0.621 nan 8.310 nan 0.000 0.533 423 L N 0.410 121.610 121.223 -0.037 0.000 2.313 423 L HA 0.186 4.526 4.340 -0.000 0.000 0.214 423 L C 0.509 177.407 176.870 0.046 0.000 1.119 423 L CA -0.198 54.653 54.840 0.020 0.000 0.809 423 L CB -0.585 41.486 42.059 0.021 0.000 0.933 423 L HN 0.259 nan 8.230 nan 0.000 0.449 424 L N 0.772 122.033 121.223 0.064 0.000 2.536 424 L HA -0.137 4.203 4.340 -0.000 0.000 0.294 424 L C 0.306 177.232 176.870 0.094 0.000 1.257 424 L CA 0.725 55.622 54.840 0.094 0.000 0.850 424 L CB -0.610 41.536 42.059 0.145 0.000 1.105 424 L HN 0.159 nan 8.230 nan 0.000 0.517 425 N N 3.714 122.443 118.700 0.048 0.000 2.444 425 N HA 0.313 5.052 4.740 -0.000 0.000 0.271 425 N C -2.257 173.217 175.510 -0.059 0.000 1.069 425 N CA -0.972 52.069 53.050 -0.015 0.000 0.965 425 N CB 0.621 39.102 38.487 -0.010 0.000 1.092 425 N HN 0.444 nan 8.380 nan 0.000 0.476 426 P HA 0.122 nan 4.420 nan 0.000 0.269 426 P C -2.611 174.647 177.300 -0.070 0.000 1.215 426 P CA -0.969 61.864 63.100 -0.444 0.000 0.780 426 P CB -0.206 30.916 31.700 -0.963 0.000 0.898 427 P HA 0.043 nan 4.420 nan 0.000 0.268 427 P C 0.738 178.183 177.300 0.243 0.000 1.204 427 P CA 0.106 63.310 63.100 0.174 0.000 0.768 427 P CB 0.601 32.478 31.700 0.296 0.000 0.842 428 E N 1.556 121.852 120.200 0.161 0.000 2.347 428 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 428 E C 0.312 177.058 176.600 0.243 0.000 1.008 428 E CA 0.422 56.922 56.400 0.166 0.000 0.852 428 E CB 0.169 29.917 29.700 0.080 0.000 0.783 428 E HN 0.467 nan 8.360 nan 0.000 0.505 429 T N -1.979 112.682 114.554 0.179 0.000 2.816 429 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 429 T C -0.041 174.609 174.700 -0.083 0.000 1.230 429 T CA -0.892 61.259 62.100 0.085 0.000 1.007 429 T CB 1.427 70.339 68.868 0.073 0.000 1.289 429 T HN 0.090 nan 8.240 nan 0.000 0.508 430 L N 1.207 122.307 121.223 -0.206 0.000 2.717 430 L HA 0.484 4.824 4.340 -0.000 0.000 0.239 430 L C 1.006 177.677 176.870 -0.332 0.000 1.086 430 L CA 0.126 54.723 54.840 -0.404 0.000 0.897 430 L CB -0.036 41.770 42.059 -0.422 0.000 1.214 430 L HN 0.889 nan 8.230 nan 0.000 0.508 431 N N 1.048 119.665 118.700 -0.139 0.000 2.814 431 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 431 N C -0.521 174.933 175.510 -0.092 0.000 1.089 431 N CA -0.023 52.983 53.050 -0.074 0.000 0.682 431 N CB -0.287 38.184 38.487 -0.027 0.000 0.970 431 N HN 0.053 nan 8.380 nan 0.000 0.554 432 L N 0.000 121.163 121.223 -0.100 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 432 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502