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 1h26_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 0.000 175.652 176.094 -0.737 0.000 1.182 175 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 175 V CB 0.000 31.878 31.823 0.091 0.000 1.184 176 P HA -0.120 nan 4.420 nan 0.000 0.231 176 P C 0.929 177.998 177.300 -0.385 0.000 1.154 176 P CA 0.999 63.483 63.100 -1.025 0.000 0.762 176 P CB 0.345 31.798 31.700 -0.412 0.000 0.790 177 D N -1.297 118.940 120.400 -0.271 0.000 2.218 177 D HA -0.141 4.499 4.640 0.000 0.000 0.204 177 D C 0.991 177.039 176.300 -0.420 0.000 0.976 177 D CA 1.357 55.186 54.000 -0.284 0.000 0.853 177 D CB -0.031 40.609 40.800 -0.267 0.000 0.939 177 D HN 0.370 nan 8.370 nan 0.000 0.481 178 Y N -1.404 118.919 120.300 0.038 0.000 2.471 178 Y HA 0.100 4.650 4.550 0.000 0.000 0.249 178 Y C 1.687 177.705 175.900 0.197 0.000 1.116 178 Y CA -0.368 57.793 58.100 0.101 0.000 1.240 178 Y CB 0.060 38.573 38.460 0.088 0.000 1.251 178 Y HN -0.088 nan 8.280 nan 0.000 0.527 179 H N 1.003 120.175 119.070 0.170 0.000 2.368 179 H HA -0.198 4.358 4.556 0.000 0.000 0.292 179 H C 1.749 177.178 175.328 0.169 0.000 1.117 179 H CA 2.114 58.252 56.048 0.149 0.000 1.231 179 H CB 0.115 29.945 29.762 0.113 0.000 1.359 179 H HN 0.381 nan 8.280 nan 0.000 0.490 180 E N -0.083 120.277 120.200 0.268 0.000 2.060 180 E HA -0.095 4.255 4.350 0.000 0.000 0.189 180 E C 1.842 178.584 176.600 0.236 0.000 0.974 180 E CA 0.814 57.350 56.400 0.225 0.000 0.808 180 E CB -0.045 29.742 29.700 0.146 0.000 0.768 180 E HN 0.485 nan 8.360 nan 0.000 0.453 181 D N 1.016 121.539 120.400 0.204 0.000 2.158 181 D HA -0.142 4.498 4.640 0.000 0.000 0.197 181 D C 1.945 178.381 176.300 0.227 0.000 0.995 181 D CA 0.824 54.944 54.000 0.199 0.000 0.846 181 D CB -0.184 40.741 40.800 0.207 0.000 0.941 181 D HN 0.187 nan 8.370 nan 0.000 0.456 182 I N -0.173 120.543 120.570 0.244 0.000 2.286 182 I HA -0.204 3.966 4.170 0.000 0.000 0.245 182 I C 2.399 178.633 176.117 0.196 0.000 1.104 182 I CA 0.785 62.212 61.300 0.211 0.000 1.397 182 I CB -0.230 37.872 38.000 0.171 0.000 1.072 182 I HN 0.169 nan 8.210 nan 0.000 0.417 183 H N 0.781 119.931 119.070 0.134 0.000 2.421 183 H HA -0.143 4.413 4.556 0.000 0.000 0.298 183 H C 2.032 177.475 175.328 0.191 0.000 1.087 183 H CA 1.906 58.043 56.048 0.149 0.000 1.330 183 H CB 0.216 30.086 29.762 0.181 0.000 1.388 183 H HN 0.210 nan 8.280 nan 0.000 0.526 184 T N 0.447 115.127 114.554 0.210 0.000 2.770 184 T HA -0.153 4.197 4.350 0.000 0.000 0.263 184 T C 1.645 176.414 174.700 0.115 0.000 1.039 184 T CA 1.207 63.399 62.100 0.154 0.000 1.142 184 T CB -0.652 68.327 68.868 0.186 0.000 0.868 184 T HN 0.358 nan 8.240 nan 0.000 0.435 185 Y N 2.175 122.493 120.300 0.030 0.000 2.040 185 Y HA -0.190 4.360 4.550 0.000 0.000 0.275 185 Y C 2.041 177.935 175.900 -0.009 0.000 1.171 185 Y CA 1.219 59.328 58.100 0.015 0.000 1.123 185 Y CB -0.857 37.614 38.460 0.018 0.000 0.963 185 Y HN 0.139 nan 8.280 nan 0.000 0.493 186 L N -0.369 120.764 121.223 -0.150 0.000 2.129 186 L HA -0.277 4.063 4.340 0.000 0.000 0.212 186 L C 2.650 179.486 176.870 -0.057 0.000 1.087 186 L CA 1.292 55.976 54.840 -0.259 0.000 0.757 186 L CB -0.554 41.239 42.059 -0.445 0.000 0.896 186 L HN 0.156 nan 8.230 nan 0.000 0.434 187 R N -0.017 120.479 120.500 -0.006 0.000 2.090 187 R HA -0.142 4.198 4.340 0.000 0.000 0.228 187 R C 2.090 178.388 176.300 -0.004 0.000 1.110 187 R CA 1.217 57.343 56.100 0.043 0.000 0.973 187 R CB -0.318 29.959 30.300 -0.038 0.000 0.869 187 R HN 0.498 nan 8.270 nan 0.000 0.440 188 E N 0.204 120.376 120.200 -0.047 0.000 2.051 188 E HA -0.158 4.192 4.350 0.000 0.000 0.192 188 E C 1.795 178.325 176.600 -0.117 0.000 0.991 188 E CA 1.094 57.460 56.400 -0.058 0.000 0.799 188 E CB 0.114 29.799 29.700 -0.025 0.000 0.748 188 E HN 0.037 nan 8.360 nan 0.000 0.449 189 M N 1.088 120.531 119.600 -0.261 0.000 2.175 189 M HA -0.132 4.348 4.480 0.000 0.000 0.264 189 M C 2.166 178.407 176.300 -0.098 0.000 1.063 189 M CA 1.575 56.726 55.300 -0.247 0.000 1.119 189 M CB -1.016 31.318 32.600 -0.443 0.000 1.377 189 M HN 0.298 nan 8.290 nan 0.000 0.415 190 E N -0.016 120.164 120.200 -0.034 0.000 2.333 190 E HA -0.118 4.232 4.350 0.000 0.000 0.198 190 E C 1.734 178.351 176.600 0.027 0.000 1.007 190 E CA 1.182 57.605 56.400 0.039 0.000 0.845 190 E CB -0.405 29.379 29.700 0.140 0.000 0.766 190 E HN 0.275 nan 8.360 nan 0.000 0.507 191 V N 1.207 121.126 119.914 0.009 0.000 2.535 191 V HA -0.133 3.987 4.120 0.000 0.000 0.246 191 V C 2.081 178.179 176.094 0.008 0.000 1.045 191 V CA 1.763 64.071 62.300 0.014 0.000 1.058 191 V CB -0.206 31.624 31.823 0.013 0.000 0.689 191 V HN 0.235 nan 8.190 nan 0.000 0.461 192 K N -0.814 119.581 120.400 -0.008 0.000 2.305 192 K HA -0.019 4.301 4.320 0.000 0.000 0.199 192 K C 1.649 178.249 176.600 0.001 0.000 1.047 192 K CA 1.123 57.408 56.287 -0.004 0.000 0.976 192 K CB -0.141 32.352 32.500 -0.011 0.000 0.765 192 K HN 0.417 nan 8.250 nan 0.000 0.474 193 C N 1.466 120.767 119.300 0.002 0.000 2.754 193 C HA 0.172 4.632 4.460 0.000 0.000 0.276 193 C C 0.798 175.808 174.990 0.034 0.000 1.264 193 C CA -0.826 58.200 59.018 0.014 0.000 1.700 193 C CB -1.030 26.714 27.740 0.007 0.000 1.885 193 C HN 0.273 nan 8.230 nan 0.000 0.607 194 K N 2.344 122.765 120.400 0.035 0.000 2.368 194 K HA 0.234 4.554 4.320 0.000 0.000 0.282 194 K C -2.257 174.377 176.600 0.057 0.000 1.035 194 K CA -0.880 55.438 56.287 0.051 0.000 0.973 194 K CB 0.567 33.094 32.500 0.045 0.000 0.957 194 K HN 0.082 nan 8.250 nan 0.000 0.474 195 P HA -0.003 nan 4.420 nan 0.000 0.273 195 P C -1.486 175.887 177.300 0.121 0.000 1.250 195 P CA -0.314 62.852 63.100 0.109 0.000 0.793 195 P CB 0.361 32.174 31.700 0.188 0.000 1.011 196 K N 0.516 121.009 120.400 0.155 0.000 2.316 196 K HA 0.180 4.500 4.320 0.000 0.000 0.289 196 K C 0.613 177.309 176.600 0.159 0.000 1.070 196 K CA -0.449 55.920 56.287 0.135 0.000 0.928 196 K CB 0.195 32.758 32.500 0.105 0.000 1.039 196 K HN 0.030 nan 8.250 nan 0.000 0.480 197 V N 3.906 123.854 119.914 0.055 0.000 2.250 197 V HA -0.244 3.876 4.120 0.000 0.000 0.250 197 V C 1.737 177.793 176.094 -0.063 0.000 1.060 197 V CA 2.300 64.591 62.300 -0.016 0.000 1.030 197 V CB -0.629 31.165 31.823 -0.048 0.000 0.643 197 V HN 1.064 nan 8.190 nan 0.000 0.445 198 G N -1.441 107.340 108.800 -0.031 0.000 3.678 198 G HA2 0.117 4.077 3.960 0.000 0.000 0.287 198 G HA3 0.117 4.077 3.960 0.000 0.000 0.287 198 G C 0.753 175.637 174.900 -0.026 0.000 1.280 198 G CA 0.244 45.306 45.100 -0.063 0.000 1.118 198 G HN 0.684 nan 8.290 nan 0.000 0.563 199 Y N -1.165 119.126 120.300 -0.014 0.000 2.242 199 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 199 Y C 2.225 178.121 175.900 -0.007 0.000 1.137 199 Y CA 0.984 59.077 58.100 -0.011 0.000 1.181 199 Y CB -0.352 38.104 38.460 -0.006 0.000 0.989 199 Y HN 0.211 nan 8.280 nan 0.000 0.527 200 M N 1.242 120.719 119.600 -0.206 0.000 2.213 200 M HA -0.092 4.388 4.480 0.000 0.000 0.263 200 M C 1.890 178.182 176.300 -0.012 0.000 1.062 200 M CA 1.443 56.693 55.300 -0.083 0.000 1.105 200 M CB -0.541 31.910 32.600 -0.249 0.000 1.385 200 M HN 0.245 nan 8.290 nan 0.000 0.417 201 K N -0.590 119.790 120.400 -0.034 0.000 2.211 201 K HA -0.156 4.164 4.320 0.000 0.000 0.204 201 K C 1.195 177.803 176.600 0.014 0.000 1.047 201 K CA 0.883 57.161 56.287 -0.014 0.000 0.935 201 K CB 0.041 32.527 32.500 -0.023 0.000 0.728 201 K HN 0.185 nan 8.250 nan 0.000 0.452 202 K N 0.323 120.748 120.400 0.042 0.000 2.374 202 K HA 0.077 4.397 4.320 0.000 0.000 0.196 202 K C 0.215 176.845 176.600 0.051 0.000 1.023 202 K CA 0.345 56.658 56.287 0.044 0.000 1.103 202 K CB 0.591 33.120 32.500 0.049 0.000 0.848 202 K HN 0.092 nan 8.250 nan 0.000 0.528 203 Q N 1.804 121.649 119.800 0.076 0.000 2.349 203 Q HA 0.139 4.479 4.340 0.000 0.000 0.254 203 Q C -1.719 174.308 176.000 0.045 0.000 0.980 203 Q CA -1.566 54.279 55.803 0.071 0.000 0.924 203 Q CB 1.144 29.952 28.738 0.117 0.000 1.209 203 Q HN -0.007 nan 8.270 nan 0.000 0.445 204 P HA -0.071 nan 4.420 nan 0.000 0.234 204 P C 0.204 177.518 177.300 0.023 0.000 1.167 204 P CA 0.972 64.085 63.100 0.021 0.000 0.763 204 P CB 0.545 32.254 31.700 0.015 0.000 0.835 205 D N -0.867 119.552 120.400 0.032 0.000 2.520 205 D HA 0.168 4.808 4.640 0.000 0.000 0.223 205 D C 0.546 176.869 176.300 0.038 0.000 1.186 205 D CA -0.168 53.850 54.000 0.030 0.000 0.821 205 D CB 0.545 41.363 40.800 0.029 0.000 1.072 205 D HN 0.139 nan 8.370 nan 0.000 0.518 206 I N -2.178 118.421 120.570 0.049 0.000 3.074 206 I HA 0.702 4.872 4.170 0.000 0.000 0.310 206 I C -0.800 175.351 176.117 0.056 0.000 1.153 206 I CA -0.785 60.550 61.300 0.058 0.000 0.993 206 I CB 2.229 40.279 38.000 0.082 0.000 1.237 206 I HN -0.144 nan 8.210 nan 0.000 0.443 207 T N -1.574 113.010 114.554 0.051 0.000 2.838 207 T HA 0.382 4.732 4.350 0.000 0.000 0.292 207 T C 0.348 175.066 174.700 0.031 0.000 1.113 207 T CA -0.855 61.263 62.100 0.029 0.000 1.008 207 T CB 1.586 70.462 68.868 0.015 0.000 1.259 207 T HN 0.668 nan 8.240 nan 0.000 0.520 208 N N 0.636 119.336 118.700 -0.000 0.000 2.149 208 N HA -0.144 4.596 4.740 0.000 0.000 0.188 208 N C 1.946 177.478 175.510 0.036 0.000 1.019 208 N CA 1.616 54.667 53.050 0.001 0.000 0.857 208 N CB -0.339 38.131 38.487 -0.029 0.000 0.997 208 N HN 0.647 nan 8.380 nan 0.000 0.426 209 S N 0.998 116.717 115.700 0.030 0.000 2.355 209 S HA -0.017 4.453 4.470 0.000 0.000 0.222 209 S C 2.069 176.704 174.600 0.057 0.000 1.031 209 S CA 0.658 58.884 58.200 0.042 0.000 0.993 209 S CB -0.016 63.197 63.200 0.022 0.000 0.859 209 S HN 0.171 nan 8.310 nan 0.000 0.453 210 M N 0.960 120.590 119.600 0.049 0.000 2.082 210 M HA -0.143 4.337 4.480 0.000 0.000 0.258 210 M C 2.527 178.874 176.300 0.077 0.000 1.069 210 M CA 1.929 57.262 55.300 0.056 0.000 1.102 210 M CB -0.534 32.097 32.600 0.051 0.000 1.336 210 M HN 0.347 nan 8.290 nan 0.000 0.404 211 R N 0.695 121.248 120.500 0.087 0.000 2.115 211 R HA -0.106 4.234 4.340 0.000 0.000 0.230 211 R C 2.100 178.464 176.300 0.105 0.000 1.111 211 R CA 1.402 57.568 56.100 0.110 0.000 0.976 211 R CB -0.183 30.191 30.300 0.123 0.000 0.870 211 R HN 0.364 nan 8.270 nan 0.000 0.445 212 A N 1.554 124.434 122.820 0.100 0.000 1.855 212 A HA -0.126 4.194 4.320 0.000 0.000 0.215 212 A C 2.153 179.809 177.584 0.119 0.000 1.191 212 A CA 1.443 53.550 52.037 0.116 0.000 0.613 212 A CB -0.580 18.510 19.000 0.150 0.000 0.829 212 A HN 0.338 nan 8.150 nan 0.000 0.442 213 I N -0.617 120.021 120.570 0.113 0.000 2.143 213 I HA -0.314 3.856 4.170 0.000 0.000 0.245 213 I C 2.482 178.690 176.117 0.152 0.000 1.068 213 I CA 1.740 63.108 61.300 0.114 0.000 1.326 213 I CB -0.427 37.618 38.000 0.076 0.000 1.028 213 I HN 0.437 nan 8.210 nan 0.000 0.412 214 L N 0.448 121.759 121.223 0.146 0.000 2.046 214 L HA -0.148 4.193 4.340 0.000 0.000 0.208 214 L C 2.331 179.361 176.870 0.268 0.000 1.077 214 L CA 1.775 56.743 54.840 0.214 0.000 0.747 214 L CB -0.391 41.770 42.059 0.169 0.000 0.896 214 L HN -0.004 nan 8.230 nan 0.000 0.432 215 V N -0.421 119.589 119.914 0.160 0.000 2.548 215 V HA -0.234 3.886 4.120 0.000 0.000 0.249 215 V C 2.185 178.324 176.094 0.076 0.000 1.055 215 V CA 1.742 64.099 62.300 0.095 0.000 1.065 215 V CB -0.729 31.118 31.823 0.040 0.000 0.681 215 V HN 0.559 nan 8.190 nan 0.000 0.462 216 D N -1.127 119.336 120.400 0.106 0.000 2.149 216 D HA -0.233 4.407 4.640 0.000 0.000 0.201 216 D C 1.891 178.275 176.300 0.139 0.000 0.972 216 D CA 1.038 55.089 54.000 0.084 0.000 0.835 216 D CB -0.173 40.677 40.800 0.084 0.000 0.966 216 D HN 0.506 nan 8.370 nan 0.000 0.476 217 W N 0.949 122.265 121.300 0.027 0.000 2.342 217 W HA -0.102 4.558 4.660 0.000 0.000 0.297 217 W C 1.534 178.082 176.519 0.047 0.000 1.213 217 W CA 1.247 58.615 57.345 0.038 0.000 1.251 217 W CB -0.300 29.185 29.460 0.042 0.000 1.136 217 W HN 0.034 nan 8.180 nan 0.000 0.526 218 L N -0.349 120.829 121.223 -0.075 0.000 2.141 218 L HA -0.220 4.120 4.340 0.000 0.000 0.209 218 L C 2.268 179.013 176.870 -0.208 0.000 1.094 218 L CA 1.033 55.714 54.840 -0.265 0.000 0.763 218 L CB -1.199 40.814 42.059 -0.077 0.000 0.908 218 L HN -0.146 nan 8.230 nan 0.000 0.437 219 V N -0.093 119.756 119.914 -0.109 0.000 2.295 219 V HA -0.269 3.851 4.120 0.000 0.000 0.246 219 V C 2.386 178.430 176.094 -0.083 0.000 1.049 219 V CA 1.814 64.069 62.300 -0.074 0.000 1.024 219 V CB -0.562 31.241 31.823 -0.033 0.000 0.648 219 V HN 0.460 nan 8.190 nan 0.000 0.447 220 E N 0.107 120.251 120.200 -0.093 0.000 2.065 220 E HA -0.239 4.111 4.350 0.000 0.000 0.201 220 E C 2.261 178.775 176.600 -0.143 0.000 1.016 220 E CA 1.899 58.244 56.400 -0.091 0.000 0.818 220 E CB -0.424 29.241 29.700 -0.057 0.000 0.749 220 E HN 0.458 nan 8.360 nan 0.000 0.453 221 V N 0.995 120.725 119.914 -0.306 0.000 2.343 221 V HA -0.211 3.909 4.120 0.000 0.000 0.247 221 V C 2.401 178.459 176.094 -0.060 0.000 1.051 221 V CA 1.988 64.133 62.300 -0.258 0.000 1.036 221 V CB -1.064 30.438 31.823 -0.536 0.000 0.654 221 V HN 0.447 nan 8.190 nan 0.000 0.451 222 G N -0.595 108.148 108.800 -0.094 0.000 2.442 222 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 222 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 222 G C 1.518 176.428 174.900 0.017 0.000 1.141 222 G CA 0.782 45.874 45.100 -0.013 0.000 0.763 222 G HN 0.467 nan 8.290 nan 0.000 0.554 223 E N 0.244 120.434 120.200 -0.015 0.000 2.076 223 E HA -0.031 4.319 4.350 0.000 0.000 0.190 223 E C 2.372 178.943 176.600 -0.047 0.000 0.979 223 E CA 0.867 57.260 56.400 -0.013 0.000 0.807 223 E CB -0.324 29.367 29.700 -0.015 0.000 0.761 223 E HN 0.441 nan 8.360 nan 0.000 0.454 224 E N -0.093 120.051 120.200 -0.092 0.000 2.130 224 E HA -0.182 4.168 4.350 0.000 0.000 0.196 224 E C 0.934 177.297 176.600 -0.394 0.000 0.998 224 E CA 1.268 57.517 56.400 -0.252 0.000 0.806 224 E CB -0.216 29.294 29.700 -0.316 0.000 0.738 224 E HN 0.336 nan 8.360 nan 0.000 0.459 225 Y N -0.358 119.903 120.300 -0.064 0.000 2.507 225 Y HA 0.328 4.878 4.550 0.000 0.000 0.254 225 Y C -0.065 175.819 175.900 -0.027 0.000 1.171 225 Y CA -0.165 57.898 58.100 -0.061 0.000 1.238 225 Y CB 0.429 38.824 38.460 -0.109 0.000 1.148 225 Y HN -0.160 nan 8.280 nan 0.000 0.525 226 K N 0.878 121.318 120.400 0.066 0.000 3.150 226 K HA -0.200 4.120 4.320 0.000 0.000 0.267 226 K C -0.793 175.860 176.600 0.088 0.000 1.028 226 K CA 0.222 56.542 56.287 0.054 0.000 0.753 226 K CB -1.828 30.688 32.500 0.026 0.000 1.288 226 K HN 0.349 nan 8.250 nan 0.000 0.473 227 L N 1.197 122.480 121.223 0.100 0.000 2.418 227 L HA 0.164 4.504 4.340 0.000 0.000 0.265 227 L C 1.290 178.217 176.870 0.095 0.000 1.143 227 L CA -0.857 54.045 54.840 0.103 0.000 0.809 227 L CB 0.592 42.712 42.059 0.101 0.000 1.124 227 L HN 0.138 nan 8.230 nan 0.000 0.456 228 Q N 1.640 121.497 119.800 0.095 0.000 2.386 228 Q HA -0.032 4.308 4.340 0.000 0.000 0.282 228 Q C 0.560 176.623 176.000 0.105 0.000 1.050 228 Q CA 0.129 55.992 55.803 0.099 0.000 0.918 228 Q CB 0.431 29.222 28.738 0.088 0.000 1.266 228 Q HN 0.511 nan 8.270 nan 0.000 0.423 229 N N 1.784 120.563 118.700 0.131 0.000 2.244 229 N HA -0.172 4.568 4.740 0.000 0.000 0.183 229 N C 1.414 177.045 175.510 0.202 0.000 1.016 229 N CA 0.790 53.937 53.050 0.161 0.000 0.866 229 N CB 0.097 38.710 38.487 0.210 0.000 0.980 229 N HN 0.550 nan 8.380 nan 0.000 0.430 230 E N 0.827 121.108 120.200 0.135 0.000 2.219 230 E HA -0.113 4.237 4.350 0.000 0.000 0.198 230 E C 1.392 178.041 176.600 0.081 0.000 0.998 230 E CA 1.372 57.826 56.400 0.090 0.000 0.818 230 E CB -0.269 29.462 29.700 0.051 0.000 0.741 230 E HN 0.194 nan 8.360 nan 0.000 0.477 231 T N 0.558 115.156 114.554 0.073 0.000 2.942 231 T HA 0.035 4.385 4.350 0.000 0.000 0.265 231 T C 1.684 176.371 174.700 -0.022 0.000 1.062 231 T CA 0.679 62.801 62.100 0.037 0.000 1.139 231 T CB -0.187 68.722 68.868 0.069 0.000 0.883 231 T HN 0.177 nan 8.240 nan 0.000 0.468 232 L N 0.339 121.561 121.223 -0.002 0.000 2.017 232 L HA -0.145 4.195 4.340 0.000 0.000 0.208 232 L C 2.598 179.383 176.870 -0.142 0.000 1.073 232 L CA 1.719 56.511 54.840 -0.079 0.000 0.745 232 L CB -0.391 41.610 42.059 -0.095 0.000 0.894 232 L HN 0.396 nan 8.230 nan 0.000 0.432 233 H N -0.229 118.778 119.070 -0.104 0.000 2.326 233 H HA -0.149 4.407 4.556 0.000 0.000 0.301 233 H C 2.430 177.628 175.328 -0.217 0.000 1.081 233 H CA 1.690 57.664 56.048 -0.123 0.000 1.334 233 H CB -0.072 29.634 29.762 -0.093 0.000 1.385 233 H HN 0.350 nan 8.280 nan 0.000 0.504 234 L N 0.292 121.414 121.223 -0.167 0.000 2.013 234 L HA -0.248 4.092 4.340 0.000 0.000 0.212 234 L C 2.946 179.277 176.870 -0.898 0.000 1.073 234 L CA 1.211 55.721 54.840 -0.550 0.000 0.753 234 L CB -0.506 41.232 42.059 -0.536 0.000 0.890 234 L HN 0.243 nan 8.230 nan 0.000 0.432 235 A N -0.521 121.973 122.820 -0.543 0.000 1.877 235 A HA -0.156 4.165 4.320 0.000 0.000 0.216 235 A C 2.308 179.752 177.584 -0.234 0.000 1.186 235 A CA 1.845 53.641 52.037 -0.402 0.000 0.620 235 A CB -0.885 18.009 19.000 -0.177 0.000 0.822 235 A HN 0.198 nan 8.150 nan 0.000 0.443 236 V N 1.624 121.436 119.914 -0.170 0.000 2.332 236 V HA -0.302 3.818 4.120 0.000 0.000 0.248 236 V C 2.583 178.661 176.094 -0.027 0.000 1.055 236 V CA 2.220 64.478 62.300 -0.070 0.000 1.038 236 V CB -1.056 30.717 31.823 -0.082 0.000 0.651 236 V HN 0.798 nan 8.190 nan 0.000 0.450 237 N N -0.164 118.489 118.700 -0.078 0.000 2.166 237 N HA -0.220 4.520 4.740 0.000 0.000 0.186 237 N C 1.887 177.470 175.510 0.123 0.000 1.019 237 N CA 1.804 54.859 53.050 0.008 0.000 0.856 237 N CB -0.207 38.271 38.487 -0.015 0.000 0.993 237 N HN 0.523 nan 8.380 nan 0.000 0.426 238 Y N 1.255 121.535 120.300 -0.034 0.000 2.242 238 Y HA 0.036 4.586 4.550 0.000 0.000 0.291 238 Y C 2.452 178.347 175.900 -0.008 0.000 1.137 238 Y CA 0.126 58.199 58.100 -0.046 0.000 1.181 238 Y CB -0.702 37.701 38.460 -0.095 0.000 0.989 238 Y HN 0.054 nan 8.280 nan 0.000 0.527 239 I N -0.263 120.391 120.570 0.139 0.000 2.252 239 I HA -0.243 3.927 4.170 0.000 0.000 0.245 239 I C 1.844 178.008 176.117 0.079 0.000 1.102 239 I CA 1.426 62.786 61.300 0.100 0.000 1.385 239 I CB -0.282 37.763 38.000 0.076 0.000 1.064 239 I HN 0.088 nan 8.210 nan 0.000 0.414 240 D N 0.829 121.276 120.400 0.079 0.000 2.149 240 D HA -0.101 4.539 4.640 0.000 0.000 0.201 240 D C 2.352 178.565 176.300 -0.145 0.000 0.972 240 D CA 1.043 55.060 54.000 0.027 0.000 0.835 240 D CB -0.096 40.856 40.800 0.253 0.000 0.966 240 D HN 0.268 nan 8.370 nan 0.000 0.476 241 R N -0.222 120.273 120.500 -0.007 0.000 2.081 241 R HA -0.086 4.254 4.340 0.000 0.000 0.235 241 R C 2.234 178.480 176.300 -0.090 0.000 1.131 241 R CA 0.686 56.765 56.100 -0.036 0.000 0.960 241 R CB -0.491 29.825 30.300 0.027 0.000 0.856 241 R HN 0.126 nan 8.270 nan 0.000 0.436 242 F N 1.530 121.393 119.950 -0.144 0.000 2.043 242 F HA -0.216 4.311 4.527 0.000 0.000 0.297 242 F C 1.836 177.505 175.800 -0.218 0.000 1.121 242 F CA 1.648 59.558 58.000 -0.150 0.000 1.199 242 F CB -0.228 38.707 39.000 -0.108 0.000 0.968 242 F HN -0.092 nan 8.300 nan 0.000 0.478 243 L N -0.765 120.345 121.223 -0.189 0.000 2.275 243 L HA -0.174 4.166 4.340 0.000 0.000 0.215 243 L C 2.244 178.720 176.870 -0.656 0.000 1.119 243 L CA 1.002 55.590 54.840 -0.419 0.000 0.790 243 L CB -0.795 40.990 42.059 -0.456 0.000 0.919 243 L HN 0.081 nan 8.230 nan 0.000 0.443 244 S N -0.610 114.687 115.700 -0.671 0.000 2.507 244 S HA -0.070 4.400 4.470 0.000 0.000 0.235 244 S C 1.725 176.195 174.600 -0.216 0.000 0.988 244 S CA 1.239 59.219 58.200 -0.367 0.000 0.944 244 S CB 0.024 63.113 63.200 -0.186 0.000 0.762 244 S HN 0.576 nan 8.310 nan 0.000 0.526 245 S N -0.596 114.929 115.700 -0.290 0.000 2.687 245 S HA 0.411 4.881 4.470 0.000 0.000 0.247 245 S C 0.128 174.547 174.600 -0.302 0.000 1.050 245 S CA -0.417 57.631 58.200 -0.253 0.000 1.063 245 S CB 0.437 63.503 63.200 -0.224 0.000 1.039 245 S HN 0.172 nan 8.310 nan 0.000 0.580 246 M N 2.918 122.268 119.600 -0.418 0.000 2.263 246 M HA 0.440 4.920 4.480 0.000 0.000 0.295 246 M C -0.467 175.702 176.300 -0.218 0.000 1.028 246 M CA -0.435 54.632 55.300 -0.389 0.000 0.921 246 M CB 1.704 33.868 32.600 -0.727 0.000 1.601 246 M HN 0.249 nan 8.290 nan 0.000 0.440 247 S N 2.608 118.241 115.700 -0.112 0.000 2.528 247 S HA 0.627 5.097 4.470 0.000 0.000 0.277 247 S C -0.343 174.258 174.600 0.002 0.000 1.297 247 S CA -0.500 57.678 58.200 -0.037 0.000 1.052 247 S CB 0.656 63.842 63.200 -0.023 0.000 0.917 247 S HN 0.521 nan 8.310 nan 0.000 0.492 248 V N 4.835 124.774 119.914 0.042 0.000 2.638 248 V HA 0.366 4.486 4.120 0.000 0.000 0.306 248 V C -0.026 176.104 176.094 0.059 0.000 1.052 248 V CA -0.875 61.469 62.300 0.073 0.000 0.885 248 V CB 1.692 33.590 31.823 0.126 0.000 0.999 248 V HN 0.937 nan 8.190 nan 0.000 0.424 249 L N 4.759 126.011 121.223 0.049 0.000 2.439 249 L HA 0.365 4.705 4.340 0.000 0.000 0.269 249 L C 2.026 178.925 176.870 0.049 0.000 1.179 249 L CA -0.282 54.584 54.840 0.043 0.000 0.828 249 L CB 0.563 42.644 42.059 0.036 0.000 1.106 249 L HN 0.831 nan 8.230 nan 0.000 0.467 250 R N 1.833 122.359 120.500 0.043 0.000 2.117 250 R HA -0.140 4.200 4.340 0.000 0.000 0.243 250 R C 1.562 177.891 176.300 0.048 0.000 1.143 250 R CA 1.603 57.728 56.100 0.042 0.000 0.968 250 R CB -0.830 29.488 30.300 0.030 0.000 0.863 250 R HN 0.836 nan 8.270 nan 0.000 0.444 251 G N 0.753 109.584 108.800 0.052 0.000 2.535 251 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 251 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 251 G C 1.169 176.157 174.900 0.147 0.000 1.122 251 G CA 0.234 45.381 45.100 0.078 0.000 0.769 251 G HN 0.174 nan 8.290 nan 0.000 0.549 252 K N -0.504 119.950 120.400 0.090 0.000 2.374 252 K HA 0.274 4.594 4.320 0.000 0.000 0.202 252 K C 1.854 178.451 176.600 -0.006 0.000 1.040 252 K CA -0.334 55.974 56.287 0.034 0.000 1.085 252 K CB 0.298 32.803 32.500 0.008 0.000 0.873 252 K HN 0.321 nan 8.250 nan 0.000 0.539 253 L N 1.609 122.858 121.223 0.043 0.000 2.093 253 L HA -0.061 4.279 4.340 0.000 0.000 0.208 253 L C 2.312 179.197 176.870 0.024 0.000 1.085 253 L CA 1.815 56.678 54.840 0.038 0.000 0.755 253 L CB -0.181 41.913 42.059 0.060 0.000 0.904 253 L HN 0.182 nan 8.230 nan 0.000 0.435 254 Q N -1.061 118.771 119.800 0.052 0.000 2.167 254 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 254 Q C 2.205 178.226 176.000 0.036 0.000 0.970 254 Q CA 1.551 57.390 55.803 0.059 0.000 0.855 254 Q CB -0.158 28.586 28.738 0.010 0.000 0.911 254 Q HN 0.519 nan 8.270 nan 0.000 0.438 255 L N 0.079 121.154 121.223 -0.247 0.000 2.042 255 L HA -0.167 4.173 4.340 0.000 0.000 0.210 255 L C 2.088 178.777 176.870 -0.300 0.000 1.076 255 L CA 1.519 55.988 54.840 -0.617 0.000 0.749 255 L CB -0.611 40.799 42.059 -1.081 0.000 0.893 255 L HN 0.068 nan 8.230 nan 0.000 0.432 256 V N -0.086 119.681 119.914 -0.245 0.000 2.343 256 V HA -0.194 3.926 4.120 0.000 0.000 0.247 256 V C 2.574 178.562 176.094 -0.177 0.000 1.051 256 V CA 1.756 63.872 62.300 -0.307 0.000 1.036 256 V CB -1.593 30.053 31.823 -0.295 0.000 0.654 256 V HN 0.626 nan 8.190 nan 0.000 0.451 257 G N -0.418 108.366 108.800 -0.027 0.000 2.403 257 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 257 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 257 G C 1.675 176.658 174.900 0.138 0.000 1.154 257 G CA 1.306 46.462 45.100 0.093 0.000 0.784 257 G HN 0.471 nan 8.290 nan 0.000 0.538 258 T N 1.833 116.503 114.554 0.192 0.000 2.720 258 T HA -0.046 4.304 4.350 0.000 0.000 0.268 258 T C 2.763 177.426 174.700 -0.063 0.000 1.037 258 T CA 1.584 63.799 62.100 0.193 0.000 1.144 258 T CB -0.335 68.701 68.868 0.281 0.000 0.864 258 T HN 0.353 nan 8.240 nan 0.000 0.444 259 A N 1.239 123.978 122.820 -0.134 0.000 1.968 259 A HA 0.339 4.660 4.320 0.000 0.000 0.217 259 A C 2.642 180.105 177.584 -0.202 0.000 1.169 259 A CA 1.479 53.386 52.037 -0.217 0.000 0.638 259 A CB -0.971 17.888 19.000 -0.236 0.000 0.812 259 A HN 0.495 nan 8.150 nan 0.000 0.446 260 A N -0.827 121.911 122.820 -0.137 0.000 1.908 260 A HA -0.146 4.174 4.320 0.000 0.000 0.218 260 A C 2.159 179.728 177.584 -0.025 0.000 1.181 260 A CA 2.214 54.237 52.037 -0.023 0.000 0.627 260 A CB -0.432 18.570 19.000 0.004 0.000 0.818 260 A HN 0.515 nan 8.150 nan 0.000 0.445 261 M N -1.048 118.493 119.600 -0.097 0.000 2.236 261 M HA 0.039 4.519 4.480 0.000 0.000 0.266 261 M C 1.827 177.974 176.300 -0.255 0.000 1.070 261 M CA 1.202 56.448 55.300 -0.091 0.000 1.137 261 M CB -0.444 32.166 32.600 0.017 0.000 1.378 261 M HN 0.370 nan 8.290 nan 0.000 0.426 262 L N 0.015 120.843 121.223 -0.658 0.000 1.989 262 L HA -0.174 4.166 4.340 0.000 0.000 0.211 262 L C 2.009 178.680 176.870 -0.331 0.000 1.071 262 L CA 2.025 56.295 54.840 -0.950 0.000 0.749 262 L CB -1.031 40.438 42.059 -0.983 0.000 0.890 262 L HN 0.404 nan 8.230 nan 0.000 0.431 263 L N -0.554 120.557 121.223 -0.186 0.000 2.017 263 L HA -0.195 4.145 4.340 0.000 0.000 0.208 263 L C 2.703 179.645 176.870 0.120 0.000 1.073 263 L CA 1.332 56.143 54.840 -0.048 0.000 0.745 263 L CB -0.931 41.076 42.059 -0.088 0.000 0.894 263 L HN 0.417 nan 8.230 nan 0.000 0.432 264 A N -0.750 122.186 122.820 0.193 0.000 1.948 264 A HA -0.233 4.087 4.320 0.000 0.000 0.220 264 A C 2.481 180.165 177.584 0.167 0.000 1.177 264 A CA 2.289 54.438 52.037 0.188 0.000 0.636 264 A CB -0.653 18.328 19.000 -0.032 0.000 0.815 264 A HN 0.412 nan 8.150 nan 0.000 0.449 265 S N -0.490 115.271 115.700 0.102 0.000 2.383 265 S HA -0.114 4.356 4.470 0.000 0.000 0.227 265 S C 1.915 176.588 174.600 0.121 0.000 1.026 265 S CA 1.495 59.773 58.200 0.130 0.000 0.981 265 S CB -0.179 63.134 63.200 0.189 0.000 0.818 265 S HN 0.642 nan 8.310 nan 0.000 0.472 266 K N 0.111 120.571 120.400 0.100 0.000 2.103 266 K HA -0.004 4.316 4.320 0.000 0.000 0.204 266 K C 1.813 178.482 176.600 0.116 0.000 1.052 266 K CA 1.006 57.343 56.287 0.084 0.000 0.945 266 K CB -0.232 32.297 32.500 0.049 0.000 0.722 266 K HN 0.341 nan 8.250 nan 0.000 0.443 267 F N 1.960 121.929 119.950 0.031 0.000 2.113 267 F HA -0.182 4.345 4.527 0.000 0.000 0.297 267 F C 2.287 178.104 175.800 0.027 0.000 1.103 267 F CA 1.583 59.607 58.000 0.041 0.000 1.248 267 F CB 0.202 39.257 39.000 0.091 0.000 0.999 267 F HN -0.076 nan 8.300 nan 0.000 0.475 268 E N 0.100 120.443 120.200 0.239 0.000 2.201 268 E HA 0.034 4.385 4.350 0.000 0.000 0.193 268 E C 0.272 176.893 176.600 0.035 0.000 0.957 268 E CA 0.279 56.773 56.400 0.157 0.000 0.858 268 E CB -0.104 29.751 29.700 0.258 0.000 0.816 268 E HN 0.225 nan 8.360 nan 0.000 0.475 269 E N 0.545 120.774 120.200 0.047 0.000 2.331 269 E HA 0.093 4.443 4.350 0.000 0.000 0.272 269 E C 1.309 177.869 176.600 -0.066 0.000 1.036 269 E CA -0.146 56.267 56.400 0.022 0.000 0.864 269 E CB 1.188 30.936 29.700 0.079 0.000 1.035 269 E HN 0.187 nan 8.360 nan 0.000 0.408 270 I N 1.315 121.799 120.570 -0.144 0.000 2.208 270 I HA -0.277 3.893 4.170 0.000 0.000 0.245 270 I C 0.447 176.270 176.117 -0.489 0.000 1.097 270 I CA 1.527 62.591 61.300 -0.393 0.000 1.363 270 I CB -0.047 37.613 38.000 -0.566 0.000 1.051 270 I HN 0.422 nan 8.210 nan 0.000 0.413 271 Y N 1.077 121.397 120.300 0.032 0.000 2.748 271 Y HA 0.342 4.892 4.550 0.000 0.000 0.359 271 Y C -2.179 173.752 175.900 0.053 0.000 1.030 271 Y CA -2.654 55.468 58.100 0.037 0.000 1.169 271 Y CB -0.159 38.320 38.460 0.032 0.000 1.127 271 Y HN -0.012 nan 8.280 nan 0.000 0.644 272 P HA 0.079 nan 4.420 nan 0.000 0.267 272 P C -2.573 174.820 177.300 0.155 0.000 1.200 272 P CA -1.155 62.045 63.100 0.167 0.000 0.772 272 P CB 0.480 32.270 31.700 0.150 0.000 0.855 273 P HA -0.005 nan 4.420 nan 0.000 0.266 273 P C 0.369 177.732 177.300 0.104 0.000 1.195 273 P CA 0.217 63.266 63.100 -0.084 0.000 0.768 273 P CB 0.254 31.534 31.700 -0.700 0.000 0.838 274 E N 1.532 121.764 120.200 0.054 0.000 2.410 274 E HA 0.008 4.358 4.350 0.000 0.000 0.255 274 E C 0.484 177.206 176.600 0.203 0.000 1.194 274 E CA -0.713 55.757 56.400 0.117 0.000 0.955 274 E CB 0.265 30.006 29.700 0.069 0.000 0.988 274 E HN 0.070 nan 8.360 nan 0.000 0.461 275 V N 1.551 121.597 119.914 0.220 0.000 2.332 275 V HA -0.322 3.798 4.120 0.000 0.000 0.248 275 V C 2.473 178.698 176.094 0.219 0.000 1.055 275 V CA 2.524 64.987 62.300 0.271 0.000 1.038 275 V CB -1.237 30.675 31.823 0.149 0.000 0.651 275 V HN 0.859 nan 8.190 nan 0.000 0.450 276 A N -0.271 122.626 122.820 0.130 0.000 1.948 276 A HA -0.289 4.031 4.320 0.000 0.000 0.220 276 A C 2.182 179.837 177.584 0.118 0.000 1.177 276 A CA 2.138 54.242 52.037 0.112 0.000 0.636 276 A CB -0.486 18.555 19.000 0.068 0.000 0.815 276 A HN 0.671 nan 8.150 nan 0.000 0.449 277 E N -1.235 118.983 120.200 0.031 0.000 2.072 277 E HA -0.151 4.199 4.350 0.000 0.000 0.191 277 E C 1.665 178.195 176.600 -0.117 0.000 0.985 277 E CA 1.168 57.538 56.400 -0.049 0.000 0.801 277 E CB -0.314 29.221 29.700 -0.276 0.000 0.750 277 E HN 0.669 nan 8.360 nan 0.000 0.452 278 F N 0.619 120.561 119.950 -0.014 0.000 2.154 278 F HA -0.226 4.301 4.527 0.000 0.000 0.301 278 F C 2.298 178.184 175.800 0.142 0.000 1.087 278 F CA 0.859 58.873 58.000 0.023 0.000 1.274 278 F CB -0.622 38.377 39.000 -0.001 0.000 1.009 278 F HN -0.106 nan 8.300 nan 0.000 0.485 279 V N -1.134 118.956 119.914 0.294 0.000 2.307 279 V HA -0.306 3.815 4.120 0.000 0.000 0.245 279 V C 2.055 178.298 176.094 0.248 0.000 1.045 279 V CA 1.785 64.240 62.300 0.260 0.000 1.024 279 V CB -0.887 31.061 31.823 0.208 0.000 0.651 279 V HN 0.379 nan 8.190 nan 0.000 0.449 280 Y N 2.110 122.485 120.300 0.124 0.000 2.081 280 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 280 Y C 2.232 178.227 175.900 0.159 0.000 1.163 280 Y CA 2.346 60.515 58.100 0.115 0.000 1.135 280 Y CB -0.548 37.972 38.460 0.099 0.000 0.970 280 Y HN 0.400 nan 8.280 nan 0.000 0.498 281 I N -0.865 119.769 120.570 0.106 0.000 3.010 281 I HA -0.101 4.069 4.170 0.000 0.000 0.271 281 I C 1.598 177.877 176.117 0.269 0.000 1.293 281 I CA 1.684 63.055 61.300 0.119 0.000 1.452 281 I CB -1.026 37.148 38.000 0.290 0.000 1.082 281 I HN 0.355 nan 8.210 nan 0.000 0.484 282 T N -3.261 111.411 114.554 0.196 0.000 3.186 282 T HA 0.168 4.519 4.350 0.000 0.000 0.257 282 T C 0.589 175.231 174.700 -0.097 0.000 1.029 282 T CA 0.110 62.254 62.100 0.074 0.000 0.916 282 T CB -0.620 68.340 68.868 0.154 0.000 1.041 282 T HN 0.410 nan 8.240 nan 0.000 0.562 283 D N 2.264 122.593 120.400 -0.119 0.000 2.689 283 D HA -0.168 4.472 4.640 0.000 0.000 0.237 283 D C -0.293 175.949 176.300 -0.098 0.000 1.148 283 D CA 1.073 54.991 54.000 -0.137 0.000 0.656 283 D CB -1.744 38.973 40.800 -0.139 0.000 1.050 283 D HN 0.534 nan 8.370 nan 0.000 0.426 284 D N -1.874 118.498 120.400 -0.046 0.000 2.882 284 D HA -0.218 4.422 4.640 0.000 0.000 0.229 284 D C 1.108 177.341 176.300 -0.112 0.000 1.167 284 D CA 1.379 55.362 54.000 -0.028 0.000 0.759 284 D CB -1.417 39.385 40.800 0.003 0.000 1.088 284 D HN 0.508 nan 8.370 nan 0.000 0.425 285 T N -1.365 113.045 114.554 -0.240 0.000 2.867 285 T HA -0.124 4.226 4.350 0.000 0.000 0.268 285 T C 0.545 174.924 174.700 -0.536 0.000 1.057 285 T CA 1.125 62.930 62.100 -0.491 0.000 1.136 285 T CB 0.082 68.469 68.868 -0.802 0.000 0.874 285 T HN 0.235 nan 8.240 nan 0.000 0.466 286 Y N 0.827 121.133 120.300 0.009 0.000 2.477 286 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 286 Y C 0.648 176.569 175.900 0.035 0.000 0.981 286 Y CA -2.185 55.925 58.100 0.018 0.000 1.033 286 Y CB 0.820 39.292 38.460 0.020 0.000 1.245 286 Y HN -0.061 nan 8.280 nan 0.000 0.455 287 T N -2.052 112.614 114.554 0.187 0.000 2.754 287 T HA 0.155 4.505 4.350 0.000 0.000 0.286 287 T C 1.173 175.951 174.700 0.130 0.000 0.997 287 T CA -0.640 61.535 62.100 0.126 0.000 0.982 287 T CB 0.910 69.832 68.868 0.090 0.000 1.027 287 T HN 0.789 nan 8.240 nan 0.000 0.529 288 K N -0.105 120.357 120.400 0.104 0.000 2.283 288 K HA -0.064 4.256 4.320 0.000 0.000 0.202 288 K C 2.102 178.743 176.600 0.068 0.000 1.048 288 K CA 0.986 57.330 56.287 0.095 0.000 0.948 288 K CB -0.104 32.448 32.500 0.086 0.000 0.742 288 K HN 0.566 nan 8.250 nan 0.000 0.458 289 K N 0.792 121.227 120.400 0.058 0.000 2.116 289 K HA -0.047 4.273 4.320 0.000 0.000 0.203 289 K C 1.939 178.554 176.600 0.025 0.000 1.052 289 K CA 1.150 57.460 56.287 0.038 0.000 0.952 289 K CB 0.176 32.697 32.500 0.034 0.000 0.729 289 K HN 0.159 nan 8.250 nan 0.000 0.446 290 Q N -0.346 119.474 119.800 0.034 0.000 2.084 290 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 290 Q C 1.954 177.928 176.000 -0.043 0.000 0.978 290 Q CA 1.640 57.442 55.803 -0.003 0.000 0.844 290 Q CB -0.016 28.734 28.738 0.020 0.000 0.898 290 Q HN 0.108 nan 8.270 nan 0.000 0.426 291 V N 0.610 120.520 119.914 -0.007 0.000 2.295 291 V HA -0.245 3.875 4.120 0.000 0.000 0.246 291 V C 2.094 178.160 176.094 -0.046 0.000 1.049 291 V CA 1.293 63.574 62.300 -0.032 0.000 1.024 291 V CB -0.434 31.411 31.823 0.035 0.000 0.648 291 V HN 0.285 nan 8.190 nan 0.000 0.447 292 L N -0.175 121.043 121.223 -0.009 0.000 2.046 292 L HA -0.117 4.223 4.340 0.000 0.000 0.208 292 L C 2.555 179.430 176.870 0.008 0.000 1.077 292 L CA 1.799 56.639 54.840 -0.000 0.000 0.747 292 L CB -1.068 41.006 42.059 0.026 0.000 0.896 292 L HN 0.261 nan 8.230 nan 0.000 0.432 293 R N -1.636 118.862 120.500 -0.004 0.000 2.115 293 R HA -0.151 4.189 4.340 0.000 0.000 0.230 293 R C 2.092 178.380 176.300 -0.019 0.000 1.111 293 R CA 1.340 57.436 56.100 -0.007 0.000 0.976 293 R CB -0.340 29.945 30.300 -0.026 0.000 0.870 293 R HN 0.257 nan 8.270 nan 0.000 0.445 294 M N 1.091 120.648 119.600 -0.070 0.000 2.288 294 M HA -0.087 4.393 4.480 0.000 0.000 0.266 294 M C 1.937 178.152 176.300 -0.143 0.000 1.072 294 M CA 1.563 56.786 55.300 -0.129 0.000 1.132 294 M CB -0.076 32.399 32.600 -0.208 0.000 1.386 294 M HN 0.027 nan 8.290 nan 0.000 0.432 295 E N -1.066 119.063 120.200 -0.118 0.000 2.070 295 E HA -0.331 4.019 4.350 0.000 0.000 0.197 295 E C 1.969 178.500 176.600 -0.115 0.000 1.004 295 E CA 2.049 58.366 56.400 -0.140 0.000 0.805 295 E CB -0.350 29.278 29.700 -0.121 0.000 0.744 295 E HN 0.793 nan 8.360 nan 0.000 0.451 296 H N -0.717 118.278 119.070 -0.125 0.000 2.357 296 H HA -0.108 4.448 4.556 0.000 0.000 0.301 296 H C 2.183 177.457 175.328 -0.090 0.000 1.082 296 H CA 1.323 57.311 56.048 -0.100 0.000 1.342 296 H CB 0.063 29.801 29.762 -0.041 0.000 1.389 296 H HN 0.198 nan 8.280 nan 0.000 0.511 297 L N 0.125 121.422 121.223 0.122 0.000 2.083 297 L HA -0.124 4.216 4.340 0.000 0.000 0.209 297 L C 2.091 179.027 176.870 0.111 0.000 1.083 297 L CA 1.106 56.014 54.840 0.112 0.000 0.752 297 L CB -0.486 41.632 42.059 0.099 0.000 0.899 297 L HN 0.180 nan 8.230 nan 0.000 0.433 298 V N -0.347 119.545 119.914 -0.037 0.000 2.295 298 V HA -0.320 3.800 4.120 0.000 0.000 0.246 298 V C 2.589 178.596 176.094 -0.145 0.000 1.049 298 V CA 2.057 64.306 62.300 -0.085 0.000 1.024 298 V CB -0.613 31.026 31.823 -0.306 0.000 0.648 298 V HN 0.438 nan 8.190 nan 0.000 0.447 299 L N -0.515 120.524 121.223 -0.307 0.000 2.043 299 L HA -0.277 4.063 4.340 0.000 0.000 0.212 299 L C 2.619 179.265 176.870 -0.373 0.000 1.075 299 L CA 1.906 56.392 54.840 -0.590 0.000 0.752 299 L CB -0.560 40.898 42.059 -1.002 0.000 0.891 299 L HN 0.327 nan 8.230 nan 0.000 0.432 300 K N -0.851 119.484 120.400 -0.109 0.000 2.031 300 K HA -0.092 4.228 4.320 0.000 0.000 0.205 300 K C 2.033 178.653 176.600 0.033 0.000 1.049 300 K CA 1.002 57.317 56.287 0.046 0.000 0.939 300 K CB -0.181 32.393 32.500 0.124 0.000 0.717 300 K HN 0.069 nan 8.250 nan 0.000 0.438 301 V N 1.959 121.894 119.914 0.035 0.000 2.407 301 V HA -0.203 3.917 4.120 0.000 0.000 0.248 301 V C 1.946 178.028 176.094 -0.021 0.000 1.055 301 V CA 1.572 63.874 62.300 0.002 0.000 1.049 301 V CB -0.343 31.486 31.823 0.011 0.000 0.662 301 V HN 0.289 nan 8.190 nan 0.000 0.455 302 L N 0.655 121.859 121.223 -0.032 0.000 2.591 302 L HA 0.069 4.409 4.340 0.000 0.000 0.228 302 L C 1.327 178.174 176.870 -0.038 0.000 1.133 302 L CA 0.724 55.524 54.840 -0.067 0.000 0.880 302 L CB -1.010 40.954 42.059 -0.159 0.000 1.033 302 L HN 0.649 nan 8.230 nan 0.000 0.450 303 T N -3.179 111.384 114.554 0.016 0.000 3.708 303 T HA -0.339 4.012 4.350 0.000 0.000 0.375 303 T C 0.404 175.248 174.700 0.240 0.000 0.763 303 T CA 0.654 62.836 62.100 0.137 0.000 1.915 303 T CB -2.672 66.250 68.868 0.089 0.000 1.783 303 T HN 0.389 nan 8.240 nan 0.000 0.734 304 F N -1.214 118.684 119.950 -0.087 0.000 3.034 304 F HA -0.162 4.365 4.527 0.000 0.000 0.286 304 F C 0.459 176.199 175.800 -0.100 0.000 0.804 304 F CA 1.176 59.116 58.000 -0.100 0.000 1.161 304 F CB -1.392 37.569 39.000 -0.065 0.000 1.317 304 F HN 0.515 nan 8.300 nan 0.000 0.453 305 D N 1.881 122.283 120.400 0.003 0.000 2.494 305 D HA 0.344 4.984 4.640 0.000 0.000 0.217 305 D C 1.130 177.342 176.300 -0.147 0.000 1.153 305 D CA -0.112 53.874 54.000 -0.025 0.000 0.954 305 D CB 0.522 41.319 40.800 -0.004 0.000 1.034 305 D HN 0.331 nan 8.370 nan 0.000 0.518 306 L N 0.392 121.500 121.223 -0.192 0.000 2.515 306 L HA 0.182 4.522 4.340 0.000 0.000 0.223 306 L C 1.515 178.141 176.870 -0.406 0.000 1.079 306 L CA 0.079 54.675 54.840 -0.405 0.000 0.857 306 L CB 0.232 41.980 42.059 -0.517 0.000 1.050 306 L HN 0.171 nan 8.230 nan 0.000 0.476 307 A N 1.553 124.228 122.820 -0.243 0.000 3.046 307 A HA 0.509 4.829 4.320 0.000 0.000 0.259 307 A C 0.674 178.227 177.584 -0.052 0.000 1.843 307 A CA -0.012 51.958 52.037 -0.112 0.000 1.451 307 A CB -0.900 18.223 19.000 0.204 0.000 1.025 307 A HN 0.228 nan 8.150 nan 0.000 0.625 308 A N 2.038 124.808 122.820 -0.084 0.000 2.310 308 A HA 0.705 5.025 4.320 0.000 0.000 0.299 308 A C -2.654 174.888 177.584 -0.070 0.000 1.147 308 A CA -1.705 50.305 52.037 -0.046 0.000 0.818 308 A CB 0.266 19.271 19.000 0.007 0.000 1.096 308 A HN 0.415 nan 8.150 nan 0.000 0.495 309 P HA 0.363 nan 4.420 nan 0.000 0.275 309 P C -0.136 177.127 177.300 -0.063 0.000 1.227 309 P CA 0.052 63.069 63.100 -0.138 0.000 0.781 309 P CB 1.157 32.757 31.700 -0.166 0.000 0.906 310 T N -1.955 112.531 114.554 -0.113 0.000 2.926 310 T HA 0.294 4.644 4.350 0.000 0.000 0.289 310 T C 1.127 175.783 174.700 -0.073 0.000 1.054 310 T CA -0.771 61.280 62.100 -0.081 0.000 1.015 310 T CB 0.517 69.282 68.868 -0.171 0.000 1.167 310 T HN -0.030 nan 8.240 nan 0.000 0.526 311 V N 1.567 121.410 119.914 -0.119 0.000 2.250 311 V HA -0.268 3.852 4.120 0.000 0.000 0.250 311 V C 2.775 178.690 176.094 -0.297 0.000 1.060 311 V CA 2.788 64.996 62.300 -0.153 0.000 1.030 311 V CB -1.248 30.483 31.823 -0.153 0.000 0.643 311 V HN 1.064 nan 8.190 nan 0.000 0.445 312 N N -0.583 117.779 118.700 -0.562 0.000 2.348 312 N HA -0.218 4.522 4.740 0.000 0.000 0.185 312 N C 1.832 177.136 175.510 -0.342 0.000 1.019 312 N CA 1.441 54.225 53.050 -0.443 0.000 0.880 312 N CB -0.098 38.116 38.487 -0.455 0.000 0.965 312 N HN 0.612 nan 8.380 nan 0.000 0.437 313 Q N -1.617 117.985 119.800 -0.331 0.000 2.269 313 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 313 Q C 1.019 176.739 176.000 -0.467 0.000 0.946 313 Q CA 0.794 56.373 55.803 -0.374 0.000 0.877 313 Q CB 0.085 28.571 28.738 -0.421 0.000 0.963 313 Q HN 0.426 nan 8.270 nan 0.000 0.472 314 F N 0.119 119.793 119.950 -0.461 0.000 2.179 314 F HA -0.075 4.452 4.527 0.000 0.000 0.292 314 F C 1.931 177.070 175.800 -1.102 0.000 1.089 314 F CA 0.648 58.202 58.000 -0.744 0.000 1.295 314 F CB -0.339 38.230 39.000 -0.718 0.000 1.041 314 F HN -0.028 nan 8.300 nan 0.000 0.487 315 L N -0.443 120.351 121.223 -0.716 0.000 2.010 315 L HA -0.352 3.988 4.340 0.000 0.000 0.219 315 L C 2.485 178.630 176.870 -1.209 0.000 1.077 315 L CA 2.013 56.280 54.840 -0.955 0.000 0.773 315 L CB -1.195 40.379 42.059 -0.808 0.000 0.892 315 L HN 0.165 nan 8.230 nan 0.000 0.436 316 T N -1.170 112.915 114.554 -0.781 0.000 2.721 316 T HA -0.280 4.070 4.350 0.000 0.000 0.268 316 T C 1.857 176.389 174.700 -0.279 0.000 1.038 316 T CA 1.644 63.480 62.100 -0.440 0.000 1.145 316 T CB -0.086 68.639 68.868 -0.238 0.000 0.858 316 T HN 0.413 nan 8.240 nan 0.000 0.459 317 Q N -0.953 118.659 119.800 -0.314 0.000 2.008 317 Q HA -0.039 4.301 4.340 0.000 0.000 0.196 317 Q C 2.213 178.190 176.000 -0.038 0.000 0.973 317 Q CA 1.105 56.825 55.803 -0.138 0.000 0.826 317 Q CB -0.222 28.461 28.738 -0.091 0.000 0.894 317 Q HN 0.504 nan 8.270 nan 0.000 0.439 318 Y N 0.215 120.319 120.300 -0.327 0.000 2.102 318 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 318 Y C 2.117 177.754 175.900 -0.437 0.000 1.178 318 Y CA 0.710 58.489 58.100 -0.534 0.000 1.146 318 Y CB -1.012 36.975 38.460 -0.789 0.000 0.968 318 Y HN 0.133 nan 8.280 nan 0.000 0.504 319 F N -0.446 119.331 119.950 -0.288 0.000 2.271 319 F HA -0.224 4.303 4.527 0.000 0.000 0.302 319 F C 2.140 178.022 175.800 0.136 0.000 1.063 319 F CA 0.562 58.542 58.000 -0.032 0.000 1.362 319 F CB -1.474 37.548 39.000 0.037 0.000 1.060 319 F HN 0.078 nan 8.300 nan 0.000 0.521 320 L N -0.988 120.442 121.223 0.345 0.000 2.622 320 L HA -0.125 4.215 4.340 0.000 0.000 0.233 320 L C 1.234 178.295 176.870 0.318 0.000 1.156 320 L CA 0.700 55.723 54.840 0.304 0.000 0.866 320 L CB -0.661 41.553 42.059 0.258 0.000 0.980 320 L HN 0.285 nan 8.230 nan 0.000 0.448 321 H N -0.686 118.490 119.070 0.177 0.000 2.487 321 H HA 0.216 4.772 4.556 0.000 0.000 0.290 321 H C 0.158 175.605 175.328 0.199 0.000 1.081 321 H CA -0.335 55.801 56.048 0.147 0.000 1.116 321 H CB 0.543 30.354 29.762 0.082 0.000 1.560 321 H HN 0.422 nan 8.280 nan 0.000 0.548 322 Q N 1.304 121.303 119.800 0.332 0.000 2.340 322 Q HA 0.155 4.495 4.340 0.000 0.000 0.249 322 Q C -0.212 175.860 176.000 0.119 0.000 0.957 322 Q CA -0.001 55.940 55.803 0.230 0.000 0.882 322 Q CB 1.264 30.128 28.738 0.210 0.000 1.235 322 Q HN 0.168 nan 8.270 nan 0.000 0.439 323 Q N 2.451 122.295 119.800 0.074 0.000 2.786 323 Q HA 0.309 4.649 4.340 0.000 0.000 0.240 323 Q C -2.477 173.537 176.000 0.023 0.000 0.928 323 Q CA -1.252 54.573 55.803 0.037 0.000 0.721 323 Q CB 0.923 29.675 28.738 0.023 0.000 1.318 323 Q HN 0.436 nan 8.270 nan 0.000 0.474 324 P HA 0.645 nan 4.420 nan 0.000 0.336 324 P C -1.010 176.313 177.300 0.038 0.000 1.288 324 P CA -0.798 62.319 63.100 0.028 0.000 0.766 324 P CB 0.503 32.212 31.700 0.014 0.000 1.461 325 A N 1.120 123.962 122.820 0.037 0.000 2.451 325 A HA 0.255 4.575 4.320 0.000 0.000 0.266 325 A C 0.431 178.015 177.584 0.000 0.000 1.119 325 A CA -0.165 51.892 52.037 0.033 0.000 0.786 325 A CB -0.993 18.029 19.000 0.037 0.000 1.061 325 A HN 0.591 nan 8.150 nan 0.000 0.503 326 N N 1.556 120.247 118.700 -0.014 0.000 2.314 326 N HA 0.229 4.969 4.740 0.000 0.000 0.304 326 N C 0.618 176.083 175.510 -0.076 0.000 1.073 326 N CA -0.107 52.915 53.050 -0.047 0.000 0.822 326 N CB 1.817 40.279 38.487 -0.040 0.000 1.280 326 N HN 0.688 nan 8.380 nan 0.000 0.489 327 C N 2.555 121.794 119.300 -0.102 0.000 2.735 327 C HA 0.369 4.829 4.460 0.000 0.000 0.271 327 C C 1.936 176.929 174.990 0.006 0.000 1.281 327 C CA -0.141 58.841 59.018 -0.060 0.000 1.719 327 C CB -0.453 27.250 27.740 -0.062 0.000 2.024 327 C HN 0.731 nan 8.230 nan 0.000 0.566 328 K N 1.732 122.090 120.400 -0.071 0.000 2.057 328 K HA -0.036 4.284 4.320 0.000 0.000 0.206 328 K C 2.098 178.728 176.600 0.050 0.000 1.050 328 K CA 1.662 57.961 56.287 0.021 0.000 0.935 328 K CB -0.205 32.284 32.500 -0.019 0.000 0.715 328 K HN 0.467 nan 8.250 nan 0.000 0.439 329 V N 1.803 121.720 119.914 0.005 0.000 2.214 329 V HA -0.307 3.813 4.120 0.000 0.000 0.245 329 V C 1.969 178.068 176.094 0.008 0.000 1.047 329 V CA 1.951 64.267 62.300 0.027 0.000 0.998 329 V CB -0.644 31.187 31.823 0.013 0.000 0.633 329 V HN 0.342 nan 8.190 nan 0.000 0.446 330 E N 0.434 120.477 120.200 -0.261 0.000 2.072 330 E HA -0.302 4.048 4.350 0.000 0.000 0.218 330 E C 2.351 178.966 176.600 0.025 0.000 1.051 330 E CA 2.159 58.145 56.400 -0.691 0.000 0.880 330 E CB -0.472 28.736 29.700 -0.820 0.000 0.783 330 E HN 0.456 nan 8.360 nan 0.000 0.473 331 S N 0.088 115.878 115.700 0.149 0.000 2.440 331 S HA -0.155 4.315 4.470 0.000 0.000 0.240 331 S C 1.695 176.446 174.600 0.252 0.000 1.014 331 S CA 0.736 59.130 58.200 0.323 0.000 0.980 331 S CB -0.142 63.298 63.200 0.400 0.000 0.775 331 S HN 0.151 nan 8.310 nan 0.000 0.499 332 L N 1.279 122.606 121.223 0.173 0.000 2.162 332 L HA 0.280 4.620 4.340 0.000 0.000 0.205 332 L C 2.263 179.224 176.870 0.151 0.000 1.086 332 L CA 1.503 56.418 54.840 0.124 0.000 0.778 332 L CB -1.156 40.965 42.059 0.104 0.000 0.928 332 L HN 0.187 nan 8.230 nan 0.000 0.446 333 A N -0.289 122.684 122.820 0.255 0.000 1.883 333 A HA -0.231 4.089 4.320 0.000 0.000 0.217 333 A C 2.228 179.927 177.584 0.191 0.000 1.186 333 A CA 2.223 54.450 52.037 0.316 0.000 0.624 333 A CB -0.551 18.845 19.000 0.660 0.000 0.822 333 A HN 0.462 nan 8.150 nan 0.000 0.444 334 M N -1.795 117.957 119.600 0.253 0.000 2.108 334 M HA -0.132 4.348 4.480 0.000 0.000 0.261 334 M C 2.206 178.441 176.300 -0.108 0.000 1.066 334 M CA 1.561 56.959 55.300 0.163 0.000 1.107 334 M CB -1.168 31.618 32.600 0.311 0.000 1.356 334 M HN 0.557 nan 8.290 nan 0.000 0.406 335 F N 1.630 121.273 119.950 -0.512 0.000 2.091 335 F HA -0.246 4.281 4.527 0.000 0.000 0.299 335 F C 2.009 177.507 175.800 -0.503 0.000 1.103 335 F CA 1.744 59.178 58.000 -0.943 0.000 1.228 335 F CB -0.537 37.952 39.000 -0.851 0.000 0.984 335 F HN 0.009 nan 8.300 nan 0.000 0.477 336 L N -0.480 120.482 121.223 -0.434 0.000 2.095 336 L HA -0.003 4.337 4.340 0.000 0.000 0.204 336 L C 2.858 179.487 176.870 -0.401 0.000 1.080 336 L CA 1.082 55.616 54.840 -0.509 0.000 0.759 336 L CB -1.578 40.332 42.059 -0.249 0.000 0.914 336 L HN 0.306 nan 8.230 nan 0.000 0.439 337 G N -0.261 108.408 108.800 -0.218 0.000 2.459 337 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 337 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 337 G C 1.434 176.247 174.900 -0.145 0.000 1.183 337 G CA 0.856 45.876 45.100 -0.133 0.000 0.776 337 G HN 0.411 nan 8.290 nan 0.000 0.552 338 E N -0.247 119.858 120.200 -0.157 0.000 2.267 338 E HA -0.033 4.317 4.350 0.000 0.000 0.197 338 E C 2.417 178.802 176.600 -0.358 0.000 0.998 338 E CA 0.333 56.599 56.400 -0.223 0.000 0.830 338 E CB -0.146 29.451 29.700 -0.172 0.000 0.751 338 E HN 0.486 nan 8.360 nan 0.000 0.491 339 L N 0.167 121.089 121.223 -0.500 0.000 2.179 339 L HA -0.110 4.230 4.340 0.000 0.000 0.208 339 L C 2.627 179.255 176.870 -0.404 0.000 1.096 339 L CA 0.991 55.527 54.840 -0.507 0.000 0.779 339 L CB -0.300 41.363 42.059 -0.661 0.000 0.922 339 L HN 0.221 nan 8.230 nan 0.000 0.443 340 S N 0.399 115.777 115.700 -0.536 0.000 2.383 340 S HA -0.207 4.263 4.470 0.000 0.000 0.229 340 S C 1.942 176.402 174.600 -0.233 0.000 1.030 340 S CA 0.975 58.735 58.200 -0.734 0.000 1.002 340 S CB -0.853 61.790 63.200 -0.928 0.000 0.829 340 S HN 0.366 nan 8.310 nan 0.000 0.467 341 L N 0.914 122.021 121.223 -0.193 0.000 2.137 341 L HA -0.119 4.221 4.340 0.000 0.000 0.213 341 L C 2.498 179.343 176.870 -0.043 0.000 1.085 341 L CA 1.098 55.873 54.840 -0.109 0.000 0.760 341 L CB -0.823 41.112 42.059 -0.205 0.000 0.893 341 L HN 0.339 nan 8.230 nan 0.000 0.434 342 I N -0.729 119.800 120.570 -0.069 0.000 2.493 342 I HA -0.125 4.045 4.170 0.000 0.000 0.254 342 I C 0.206 176.371 176.117 0.081 0.000 1.160 342 I CA 1.223 62.509 61.300 -0.023 0.000 1.445 342 I CB -0.609 37.315 38.000 -0.126 0.000 1.086 342 I HN 0.271 nan 8.210 nan 0.000 0.433 343 D N 0.937 121.430 120.400 0.154 0.000 2.440 343 D HA 0.350 4.990 4.640 0.000 0.000 0.252 343 D C 0.978 177.383 176.300 0.175 0.000 1.180 343 D CA -0.055 54.061 54.000 0.193 0.000 0.894 343 D CB 2.189 43.138 40.800 0.248 0.000 1.111 343 D HN -0.061 nan 8.370 nan 0.000 0.544 344 A N 2.195 125.058 122.820 0.072 0.000 1.986 344 A HA -0.169 4.151 4.320 0.000 0.000 0.220 344 A C 1.004 178.558 177.584 -0.050 0.000 1.171 344 A CA 1.290 53.327 52.037 -0.000 0.000 0.640 344 A CB 0.024 18.957 19.000 -0.112 0.000 0.811 344 A HN 0.404 nan 8.150 nan 0.000 0.451 345 D N -1.246 119.117 120.400 -0.061 0.000 2.392 345 D HA 0.373 5.013 4.640 0.000 0.000 0.228 345 D C -2.105 174.096 176.300 -0.167 0.000 1.074 345 D CA -1.940 51.986 54.000 -0.124 0.000 0.838 345 D CB 1.626 42.364 40.800 -0.104 0.000 1.067 345 D HN 0.132 nan 8.370 nan 0.000 0.511 346 P HA 0.066 nan 4.420 nan 0.000 0.282 346 P C 0.660 177.767 177.300 -0.321 0.000 1.327 346 P CA -0.043 62.836 63.100 -0.368 0.000 0.949 346 P CB 0.277 31.744 31.700 -0.388 0.000 1.445 347 Y N -0.008 120.346 120.300 0.091 0.000 2.483 347 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 347 Y C 2.148 178.107 175.900 0.098 0.000 1.143 347 Y CA 0.496 58.706 58.100 0.184 0.000 1.289 347 Y CB -1.256 37.277 38.460 0.122 0.000 0.983 347 Y HN -0.125 nan 8.280 nan 0.000 0.556 348 L N 0.457 121.738 121.223 0.098 0.000 2.187 348 L HA -0.211 4.129 4.340 0.000 0.000 0.213 348 L C 2.029 178.885 176.870 -0.024 0.000 1.100 348 L CA 1.569 56.435 54.840 0.043 0.000 0.765 348 L CB -0.614 41.430 42.059 -0.025 0.000 0.904 348 L HN 0.132 nan 8.230 nan 0.000 0.437 349 K N -1.625 118.671 120.400 -0.174 0.000 2.209 349 K HA -0.124 4.196 4.320 0.000 0.000 0.204 349 K C -0.203 176.247 176.600 -0.251 0.000 1.048 349 K CA 0.816 56.908 56.287 -0.325 0.000 0.940 349 K CB -0.107 32.010 32.500 -0.640 0.000 0.729 349 K HN 0.175 nan 8.250 nan 0.000 0.451 350 Y N 0.313 120.618 120.300 0.008 0.000 2.457 350 Y HA 0.307 4.857 4.550 0.000 0.000 0.333 350 Y C 0.452 176.355 175.900 0.005 0.000 1.119 350 Y CA -1.087 57.013 58.100 -0.000 0.000 1.143 350 Y CB 0.893 39.363 38.460 0.017 0.000 1.230 350 Y HN -0.209 nan 8.280 nan 0.000 0.469 351 L N 4.112 125.422 121.223 0.145 0.000 2.436 351 L HA 0.188 4.528 4.340 0.000 0.000 0.265 351 L C -1.455 175.424 176.870 0.015 0.000 1.168 351 L CA -1.608 53.271 54.840 0.066 0.000 0.815 351 L CB 0.783 42.862 42.059 0.034 0.000 1.109 351 L HN 0.470 nan 8.230 nan 0.000 0.462 352 P HA -0.186 nan 4.420 nan 0.000 0.216 352 P C 1.489 178.704 177.300 -0.141 0.000 1.150 352 P CA 1.391 64.504 63.100 0.021 0.000 0.843 352 P CB 0.126 31.918 31.700 0.153 0.000 0.787 353 S N -1.858 113.578 115.700 -0.440 0.000 2.447 353 S HA -0.071 4.399 4.470 0.000 0.000 0.233 353 S C 1.933 176.340 174.600 -0.321 0.000 1.006 353 S CA 0.955 58.650 58.200 -0.840 0.000 0.957 353 S CB -1.472 61.129 63.200 -0.998 0.000 0.773 353 S HN -0.037 nan 8.310 nan 0.000 0.507 354 V N 1.914 121.618 119.914 -0.351 0.000 2.300 354 V HA 0.021 4.141 4.120 0.000 0.000 0.241 354 V C 2.409 178.287 176.094 -0.361 0.000 1.034 354 V CA 1.374 63.356 62.300 -0.529 0.000 1.021 354 V CB -0.589 30.973 31.823 -0.435 0.000 0.662 354 V HN 0.443 nan 8.190 nan 0.000 0.458 355 I N 0.760 121.187 120.570 -0.238 0.000 2.113 355 I HA -0.347 3.823 4.170 0.000 0.000 0.242 355 I C 2.720 178.769 176.117 -0.113 0.000 1.064 355 I CA 1.876 63.063 61.300 -0.187 0.000 1.320 355 I CB -0.729 37.202 38.000 -0.115 0.000 1.028 355 I HN 0.332 nan 8.210 nan 0.000 0.406 356 A N 0.926 123.708 122.820 -0.063 0.000 1.927 356 A HA -0.226 4.094 4.320 0.000 0.000 0.220 356 A C 2.409 180.149 177.584 0.260 0.000 1.185 356 A CA 2.321 54.391 52.037 0.055 0.000 0.639 356 A CB -1.540 17.448 19.000 -0.021 0.000 0.820 356 A HN 0.534 nan 8.150 nan 0.000 0.451 357 G N -0.896 108.000 108.800 0.161 0.000 2.414 357 G HA2 0.052 4.012 3.960 0.000 0.000 0.215 357 G HA3 0.052 4.012 3.960 0.000 0.000 0.215 357 G C 1.801 176.669 174.900 -0.055 0.000 1.188 357 G CA 1.513 46.578 45.100 -0.058 0.000 0.783 357 G HN 0.843 nan 8.290 nan 0.000 0.537 358 A N 1.506 124.219 122.820 -0.178 0.000 1.849 358 A HA 0.097 4.417 4.320 0.000 0.000 0.217 358 A C 2.850 180.488 177.584 0.090 0.000 1.202 358 A CA 2.933 54.914 52.037 -0.093 0.000 0.629 358 A CB -1.157 17.740 19.000 -0.172 0.000 0.834 358 A HN 1.000 nan 8.150 nan 0.000 0.447 359 A N -1.948 120.923 122.820 0.084 0.000 2.024 359 A HA -0.019 4.301 4.320 0.000 0.000 0.220 359 A C 1.993 179.757 177.584 0.301 0.000 1.164 359 A CA 1.773 53.887 52.037 0.129 0.000 0.643 359 A CB -0.621 18.415 19.000 0.059 0.000 0.806 359 A HN 0.671 nan 8.150 nan 0.000 0.451 360 F N 0.057 120.146 119.950 0.231 0.000 2.094 360 F HA -0.011 4.516 4.527 0.000 0.000 0.291 360 F C 2.122 178.117 175.800 0.325 0.000 1.109 360 F CA 1.622 59.838 58.000 0.360 0.000 1.221 360 F CB -1.107 38.197 39.000 0.508 0.000 1.014 360 F HN 0.488 nan 8.300 nan 0.000 0.473 361 H N 0.305 119.528 119.070 0.256 0.000 2.296 361 H HA -0.272 4.285 4.556 0.000 0.000 0.291 361 H C 2.224 177.597 175.328 0.075 0.000 1.074 361 H CA 2.979 59.091 56.048 0.106 0.000 1.176 361 H CB -1.041 28.756 29.762 0.059 0.000 1.357 361 H HN 0.270 nan 8.280 nan 0.000 0.520 362 L N 0.718 121.959 121.223 0.030 0.000 1.976 362 L HA -0.272 4.068 4.340 0.000 0.000 0.223 362 L C 2.661 179.562 176.870 0.050 0.000 1.081 362 L CA 2.789 57.644 54.840 0.026 0.000 0.784 362 L CB -1.825 40.344 42.059 0.184 0.000 0.896 362 L HN 0.559 nan 8.230 nan 0.000 0.438 363 A N -1.155 121.731 122.820 0.109 0.000 1.958 363 A HA -0.256 4.064 4.320 0.000 0.000 0.221 363 A C 2.268 179.873 177.584 0.036 0.000 1.178 363 A CA 2.199 54.307 52.037 0.119 0.000 0.642 363 A CB -1.025 18.081 19.000 0.177 0.000 0.816 363 A HN 0.532 nan 8.150 nan 0.000 0.453 364 L N -1.929 119.245 121.223 -0.082 0.000 1.976 364 L HA -0.129 4.211 4.340 0.000 0.000 0.209 364 L C 2.266 179.094 176.870 -0.070 0.000 1.071 364 L CA 2.370 57.126 54.840 -0.139 0.000 0.746 364 L CB -1.103 40.783 42.059 -0.288 0.000 0.890 364 L HN 0.516 nan 8.230 nan 0.000 0.432 365 Y N 0.387 120.533 120.300 -0.257 0.000 1.993 365 Y HA -0.389 4.161 4.550 0.000 0.000 0.267 365 Y C 2.596 178.442 175.900 -0.090 0.000 1.155 365 Y CA 2.684 60.660 58.100 -0.206 0.000 1.105 365 Y CB -1.030 37.228 38.460 -0.337 0.000 0.960 365 Y HN 0.281 nan 8.280 nan 0.000 0.486 366 T N -0.437 114.180 114.554 0.105 0.000 2.602 366 T HA -0.298 4.052 4.350 0.000 0.000 0.264 366 T C 1.861 176.546 174.700 -0.026 0.000 1.085 366 T CA 2.699 64.843 62.100 0.074 0.000 1.164 366 T CB -1.025 67.969 68.868 0.211 0.000 0.860 366 T HN 0.263 nan 8.240 nan 0.000 0.442 367 V N 0.909 120.814 119.914 -0.015 0.000 2.878 367 V HA 0.037 4.157 4.120 0.000 0.000 0.250 367 V C 2.346 178.398 176.094 -0.070 0.000 1.075 367 V CA 1.685 63.966 62.300 -0.031 0.000 1.096 367 V CB -0.320 31.498 31.823 -0.009 0.000 0.724 367 V HN 0.793 nan 8.190 nan 0.000 0.467 368 T N -3.999 110.496 114.554 -0.098 0.000 3.111 368 T HA 0.340 4.690 4.350 0.000 0.000 0.284 368 T C 1.566 176.181 174.700 -0.141 0.000 0.983 368 T CA 0.765 62.806 62.100 -0.099 0.000 0.900 368 T CB 0.747 69.572 68.868 -0.072 0.000 1.132 368 T HN 0.719 nan 8.240 nan 0.000 0.531 369 G N 1.756 110.403 108.800 -0.256 0.000 2.216 369 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 369 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 369 G C 0.143 174.950 174.900 -0.155 0.000 0.981 369 G CA 1.060 45.926 45.100 -0.390 0.000 0.658 369 G HN 0.717 nan 8.290 nan 0.000 0.539 370 Q N -0.374 119.389 119.800 -0.061 0.000 2.414 370 Q HA 0.651 4.991 4.340 0.000 0.000 0.206 370 Q C 0.163 176.231 176.000 0.113 0.000 1.058 370 Q CA 0.303 56.119 55.803 0.022 0.000 1.025 370 Q CB 0.832 29.559 28.738 -0.018 0.000 1.196 370 Q HN 0.274 nan 8.270 nan 0.000 0.586 371 S N -1.115 114.662 115.700 0.129 0.000 2.651 371 S HA 0.209 4.679 4.470 0.000 0.000 0.279 371 S C -1.629 173.119 174.600 0.246 0.000 1.148 371 S CA -0.797 57.559 58.200 0.260 0.000 0.837 371 S CB 0.814 64.227 63.200 0.355 0.000 1.138 371 S HN 0.663 nan 8.310 nan 0.000 0.478 372 W N 5.694 127.133 121.300 0.231 0.000 2.784 372 W HA -0.023 4.637 4.660 0.000 0.000 0.397 372 W C -2.451 174.109 176.519 0.068 0.000 1.158 372 W CA -0.427 56.982 57.345 0.106 0.000 1.220 372 W CB -0.267 29.218 29.460 0.043 0.000 1.310 372 W HN 0.335 nan 8.180 nan 0.000 0.596 373 P HA -0.126 nan 4.420 nan 0.000 0.270 373 P C 0.400 177.483 177.300 -0.362 0.000 1.223 373 P CA 0.477 63.421 63.100 -0.261 0.000 0.785 373 P CB 0.803 32.397 31.700 -0.177 0.000 0.923 374 E N 1.669 121.780 120.200 -0.148 0.000 2.204 374 E HA -0.161 4.189 4.350 0.000 0.000 0.194 374 E C 1.735 178.276 176.600 -0.099 0.000 0.989 374 E CA 1.810 58.158 56.400 -0.088 0.000 0.824 374 E CB -0.718 28.969 29.700 -0.022 0.000 0.756 374 E HN 0.431 nan 8.360 nan 0.000 0.477 375 S N -0.042 115.611 115.700 -0.078 0.000 2.399 375 S HA -0.134 4.336 4.470 0.000 0.000 0.231 375 S C 1.995 176.596 174.600 0.002 0.000 1.022 375 S CA 1.115 59.329 58.200 0.025 0.000 0.983 375 S CB -0.457 62.809 63.200 0.110 0.000 0.803 375 S HN 0.331 nan 8.310 nan 0.000 0.480 376 L N 0.495 121.552 121.223 -0.278 0.000 2.131 376 L HA 0.153 4.493 4.340 0.000 0.000 0.206 376 L C 2.527 179.271 176.870 -0.210 0.000 1.087 376 L CA 0.780 55.321 54.840 -0.498 0.000 0.767 376 L CB -0.514 40.811 42.059 -1.224 0.000 0.917 376 L HN 0.270 nan 8.230 nan 0.000 0.441 377 I N -0.013 120.471 120.570 -0.143 0.000 2.248 377 I HA -0.326 3.844 4.170 0.000 0.000 0.248 377 I C 2.516 178.678 176.117 0.075 0.000 1.107 377 I CA 1.473 62.862 61.300 0.148 0.000 1.373 377 I CB -0.274 37.810 38.000 0.139 0.000 1.055 377 I HN 0.250 nan 8.210 nan 0.000 0.418 378 R N 0.165 120.673 120.500 0.014 0.000 2.236 378 R HA -0.080 4.260 4.340 0.000 0.000 0.208 378 R C 2.170 178.474 176.300 0.007 0.000 1.036 378 R CA 0.531 56.641 56.100 0.018 0.000 1.001 378 R CB -0.086 30.225 30.300 0.017 0.000 0.896 378 R HN 0.360 nan 8.270 nan 0.000 0.464 379 K N 0.676 121.062 120.400 -0.023 0.000 2.078 379 K HA -0.063 4.257 4.320 0.000 0.000 0.203 379 K C 2.000 178.555 176.600 -0.074 0.000 1.043 379 K CA 1.714 57.958 56.287 -0.072 0.000 0.960 379 K CB 0.148 32.553 32.500 -0.158 0.000 0.761 379 K HN 0.137 nan 8.250 nan 0.000 0.448 380 T N -3.379 111.161 114.554 -0.023 0.000 3.010 380 T HA 0.164 4.514 4.350 0.000 0.000 0.252 380 T C 1.191 175.781 174.700 -0.182 0.000 1.047 380 T CA 0.773 62.875 62.100 0.003 0.000 1.140 380 T CB 0.169 69.128 68.868 0.152 0.000 0.885 380 T HN 0.395 nan 8.240 nan 0.000 0.464 381 G N 0.831 109.607 108.800 -0.040 0.000 2.204 381 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 381 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 381 G C -0.464 174.414 174.900 -0.037 0.000 1.062 381 G CA -0.050 45.024 45.100 -0.044 0.000 0.798 381 G HN 0.599 nan 8.290 nan 0.000 0.496 382 Y N 0.364 120.753 120.300 0.148 0.000 2.393 382 Y HA 0.720 5.270 4.550 0.000 0.000 0.341 382 Y C 0.840 176.767 175.900 0.044 0.000 0.988 382 Y CA -0.636 57.469 58.100 0.007 0.000 1.078 382 Y CB 2.238 40.605 38.460 -0.156 0.000 1.203 382 Y HN 0.452 nan 8.280 nan 0.000 0.453 383 T N -0.311 114.292 114.554 0.082 0.000 2.908 383 T HA 0.307 4.657 4.350 0.000 0.000 0.290 383 T C 0.556 175.152 174.700 -0.173 0.000 1.034 383 T CA -0.844 61.274 62.100 0.031 0.000 1.010 383 T CB 1.300 70.204 68.868 0.061 0.000 1.068 383 T HN 0.337 nan 8.240 nan 0.000 0.481 384 L N 0.771 121.892 121.223 -0.170 0.000 2.197 384 L HA -0.075 4.265 4.340 0.000 0.000 0.215 384 L C 2.495 179.235 176.870 -0.216 0.000 1.095 384 L CA 1.734 56.400 54.840 -0.289 0.000 0.764 384 L CB -1.439 40.479 42.059 -0.235 0.000 0.897 384 L HN 0.936 nan 8.230 nan 0.000 0.436 385 E N -0.100 120.027 120.200 -0.122 0.000 2.001 385 E HA -0.172 4.178 4.350 0.000 0.000 0.195 385 E C 2.302 178.838 176.600 -0.107 0.000 1.002 385 E CA 1.984 58.331 56.400 -0.089 0.000 0.819 385 E CB -0.386 29.290 29.700 -0.040 0.000 0.769 385 E HN 0.510 nan 8.360 nan 0.000 0.454 386 S N 0.565 116.214 115.700 -0.085 0.000 2.400 386 S HA -0.160 4.310 4.470 0.000 0.000 0.232 386 S C 2.064 176.557 174.600 -0.178 0.000 1.025 386 S CA 1.366 59.522 58.200 -0.073 0.000 0.993 386 S CB -0.617 62.598 63.200 0.026 0.000 0.808 386 S HN 0.330 nan 8.310 nan 0.000 0.478 387 L N 1.021 122.064 121.223 -0.299 0.000 2.622 387 L HA 0.112 4.452 4.340 0.000 0.000 0.233 387 L C 2.521 179.210 176.870 -0.302 0.000 1.156 387 L CA 0.557 55.154 54.840 -0.405 0.000 0.866 387 L CB -0.415 41.294 42.059 -0.584 0.000 0.980 387 L HN 0.354 nan 8.230 nan 0.000 0.448 388 K N 1.020 121.294 120.400 -0.210 0.000 2.001 388 K HA -0.120 4.200 4.320 0.000 0.000 0.208 388 K C -0.485 176.046 176.600 -0.115 0.000 1.048 388 K CA 1.168 57.356 56.287 -0.164 0.000 0.932 388 K CB -0.642 31.788 32.500 -0.117 0.000 0.715 388 K HN 0.100 nan 8.250 nan 0.000 0.437 389 P HA -0.228 nan 4.420 nan 0.000 0.214 389 P C 1.664 178.943 177.300 -0.036 0.000 1.169 389 P CA 1.362 64.475 63.100 0.022 0.000 0.908 389 P CB -0.229 31.544 31.700 0.122 0.000 0.791 390 C N -1.054 118.069 119.300 -0.296 0.000 2.425 390 C HA -0.073 4.387 4.460 0.000 0.000 0.277 390 C C 2.521 177.348 174.990 -0.273 0.000 1.280 390 C CA 0.490 59.071 59.018 -0.729 0.000 1.744 390 C CB -2.112 24.946 27.740 -1.137 0.000 1.989 390 C HN 0.092 nan 8.230 nan 0.000 0.491 391 L N 0.760 121.849 121.223 -0.222 0.000 2.131 391 L HA -0.054 4.286 4.340 0.000 0.000 0.210 391 L C 2.364 179.222 176.870 -0.021 0.000 1.092 391 L CA 1.946 56.711 54.840 -0.126 0.000 0.759 391 L CB -0.890 41.051 42.059 -0.196 0.000 0.903 391 L HN 0.310 nan 8.230 nan 0.000 0.435 392 M N -1.044 118.548 119.600 -0.013 0.000 2.062 392 M HA -0.194 4.286 4.480 0.000 0.000 0.259 392 M C 1.993 178.367 176.300 0.124 0.000 1.076 392 M CA 1.661 56.998 55.300 0.062 0.000 1.122 392 M CB -1.219 31.406 32.600 0.043 0.000 1.312 392 M HN 0.209 nan 8.290 nan 0.000 0.412 393 D N 0.457 120.913 120.400 0.094 0.000 2.149 393 D HA -0.149 4.491 4.640 0.000 0.000 0.198 393 D C 1.985 178.421 176.300 0.227 0.000 0.990 393 D CA 1.043 55.112 54.000 0.116 0.000 0.839 393 D CB -0.138 40.702 40.800 0.067 0.000 0.948 393 D HN 0.149 nan 8.370 nan 0.000 0.460 394 L N 0.217 121.588 121.223 0.247 0.000 2.072 394 L HA -0.123 4.218 4.340 0.000 0.000 0.205 394 L C 2.201 179.232 176.870 0.268 0.000 1.079 394 L CA 1.624 56.609 54.840 0.243 0.000 0.752 394 L CB -0.750 41.376 42.059 0.111 0.000 0.906 394 L HN 0.047 nan 8.230 nan 0.000 0.436 395 H N -0.783 118.377 119.070 0.150 0.000 2.289 395 H HA -0.180 4.376 4.556 0.000 0.000 0.296 395 H C 2.157 177.569 175.328 0.141 0.000 1.091 395 H CA 2.107 58.247 56.048 0.154 0.000 1.274 395 H CB 0.031 29.842 29.762 0.082 0.000 1.364 395 H HN 0.315 nan 8.280 nan 0.000 0.490 396 Q N -0.191 119.640 119.800 0.052 0.000 1.956 396 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 396 Q C 2.510 178.548 176.000 0.064 0.000 0.998 396 Q CA 2.202 57.998 55.803 -0.011 0.000 0.855 396 Q CB -1.208 27.554 28.738 0.041 0.000 0.928 396 Q HN 0.500 nan 8.270 nan 0.000 0.418 397 T N 1.157 115.804 114.554 0.155 0.000 2.685 397 T HA -0.209 4.141 4.350 0.000 0.000 0.268 397 T C 1.557 176.380 174.700 0.205 0.000 1.034 397 T CA 1.609 63.819 62.100 0.184 0.000 1.149 397 T CB -0.468 68.540 68.868 0.232 0.000 0.860 397 T HN 0.278 nan 8.240 nan 0.000 0.449 398 Y N 1.497 121.829 120.300 0.052 0.000 2.181 398 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 398 Y C 2.057 177.997 175.900 0.066 0.000 1.146 398 Y CA 0.771 58.921 58.100 0.084 0.000 1.164 398 Y CB -0.923 37.614 38.460 0.128 0.000 0.982 398 Y HN 0.208 nan 8.280 nan 0.000 0.515 399 L N -0.067 121.183 121.223 0.045 0.000 2.017 399 L HA -0.233 4.107 4.340 0.000 0.000 0.208 399 L C 2.304 179.190 176.870 0.026 0.000 1.073 399 L CA 1.785 56.573 54.840 -0.087 0.000 0.745 399 L CB -0.416 41.518 42.059 -0.209 0.000 0.894 399 L HN 0.019 nan 8.230 nan 0.000 0.432 400 K N -0.385 120.052 120.400 0.063 0.000 2.444 400 K HA 0.108 4.428 4.320 0.000 0.000 0.193 400 K C 1.975 178.655 176.600 0.133 0.000 1.024 400 K CA 0.477 56.808 56.287 0.075 0.000 1.077 400 K CB 0.165 32.700 32.500 0.058 0.000 0.833 400 K HN 0.227 nan 8.250 nan 0.000 0.517 401 A N 2.905 125.836 122.820 0.184 0.000 1.870 401 A HA -0.174 4.146 4.320 0.000 0.000 0.219 401 A C -0.620 177.084 177.584 0.201 0.000 1.224 401 A CA 1.580 53.748 52.037 0.218 0.000 0.650 401 A CB -1.677 17.484 19.000 0.268 0.000 0.836 401 A HN 0.136 nan 8.150 nan 0.000 0.454 402 P HA -0.133 nan 4.420 nan 0.000 0.222 402 P C 0.980 178.348 177.300 0.114 0.000 1.142 402 P CA 1.372 64.552 63.100 0.132 0.000 0.788 402 P CB -0.026 31.735 31.700 0.102 0.000 0.767 403 Q N -2.766 117.100 119.800 0.109 0.000 2.402 403 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 403 Q C 0.820 176.870 176.000 0.083 0.000 0.919 403 Q CA 0.261 56.108 55.803 0.074 0.000 0.923 403 Q CB -1.022 27.740 28.738 0.042 0.000 1.048 403 Q HN 0.402 nan 8.270 nan 0.000 0.515 404 H N 0.239 119.341 119.070 0.054 0.000 3.094 404 H HA -0.005 4.551 4.556 0.000 0.000 0.320 404 H C 0.983 176.340 175.328 0.047 0.000 1.000 404 H CA 0.765 56.844 56.048 0.051 0.000 1.413 404 H CB 0.873 30.669 29.762 0.057 0.000 1.405 404 H HN 0.220 nan 8.280 nan 0.000 0.586 405 A N 4.972 127.784 122.820 -0.013 0.000 2.032 405 A HA -0.188 4.132 4.320 0.000 0.000 0.221 405 A C 0.983 178.737 177.584 0.283 0.000 1.165 405 A CA 1.213 53.319 52.037 0.115 0.000 0.645 405 A CB 0.020 19.023 19.000 0.006 0.000 0.807 405 A HN 0.697 nan 8.150 nan 0.000 0.453 406 Q N -0.908 119.264 119.800 0.621 0.000 2.307 406 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 406 Q C 0.139 176.200 176.000 0.100 0.000 0.961 406 Q CA -0.186 55.762 55.803 0.242 0.000 0.882 406 Q CB 1.625 30.423 28.738 0.101 0.000 1.264 406 Q HN 0.302 nan 8.270 nan 0.000 0.446 407 Q N 0.390 120.241 119.800 0.085 0.000 2.164 407 Q HA 0.184 4.524 4.340 0.000 0.000 0.226 407 Q C 0.692 176.738 176.000 0.077 0.000 0.813 407 Q CA 0.130 55.982 55.803 0.082 0.000 0.978 407 Q CB 0.970 29.767 28.738 0.099 0.000 1.149 407 Q HN 0.598 nan 8.270 nan 0.000 0.489 408 S N 1.061 116.798 115.700 0.062 0.000 2.400 408 S HA -0.086 4.384 4.470 0.000 0.000 0.232 408 S C 1.921 176.575 174.600 0.089 0.000 1.025 408 S CA 0.989 59.230 58.200 0.068 0.000 0.993 408 S CB -0.077 63.156 63.200 0.056 0.000 0.808 408 S HN 0.349 nan 8.310 nan 0.000 0.478 409 I N 0.985 121.607 120.570 0.087 0.000 2.286 409 I HA -0.135 4.035 4.170 0.000 0.000 0.245 409 I C 2.716 179.041 176.117 0.346 0.000 1.104 409 I CA 0.942 62.348 61.300 0.177 0.000 1.397 409 I CB -0.312 37.710 38.000 0.036 0.000 1.072 409 I HN 0.180 nan 8.210 nan 0.000 0.417 410 R N 0.786 121.465 120.500 0.298 0.000 2.082 410 R HA -0.174 4.166 4.340 0.000 0.000 0.234 410 R C 2.309 178.717 176.300 0.181 0.000 1.136 410 R CA 1.458 57.727 56.100 0.281 0.000 0.935 410 R CB -0.336 30.085 30.300 0.203 0.000 0.842 410 R HN 0.321 nan 8.270 nan 0.000 0.430 411 E N 0.947 121.230 120.200 0.139 0.000 2.048 411 E HA -0.278 4.072 4.350 0.000 0.000 0.202 411 E C 1.825 178.492 176.600 0.111 0.000 1.021 411 E CA 1.340 57.800 56.400 0.100 0.000 0.825 411 E CB -0.362 29.385 29.700 0.078 0.000 0.756 411 E HN 0.298 nan 8.360 nan 0.000 0.454 412 K N 0.034 120.512 120.400 0.129 0.000 2.059 412 K HA -0.204 4.116 4.320 0.000 0.000 0.212 412 K C 1.192 177.817 176.600 0.043 0.000 1.050 412 K CA 1.569 57.897 56.287 0.069 0.000 0.927 412 K CB -0.245 32.276 32.500 0.035 0.000 0.714 412 K HN 0.120 nan 8.250 nan 0.000 0.447 413 Y N 0.564 120.884 120.300 0.032 0.000 2.676 413 Y HA 0.159 4.709 4.550 0.000 0.000 0.331 413 Y C 0.953 176.842 175.900 -0.018 0.000 1.128 413 Y CA 0.028 58.130 58.100 0.002 0.000 1.360 413 Y CB 0.511 38.880 38.460 -0.151 0.000 1.176 413 Y HN 0.018 nan 8.280 nan 0.000 0.518 414 K N -0.269 120.199 120.400 0.112 0.000 2.354 414 K HA 0.019 4.339 4.320 0.000 0.000 0.194 414 K C 0.722 177.354 176.600 0.053 0.000 1.038 414 K CA -0.078 56.247 56.287 0.064 0.000 1.052 414 K CB 0.333 32.862 32.500 0.049 0.000 0.861 414 K HN 0.185 nan 8.250 nan 0.000 0.535 415 N N 0.824 119.560 118.700 0.061 0.000 2.467 415 N HA -0.033 4.707 4.740 0.000 0.000 0.262 415 N C 0.807 176.290 175.510 -0.046 0.000 1.234 415 N CA 0.399 53.448 53.050 -0.002 0.000 0.952 415 N CB 1.466 39.933 38.487 -0.034 0.000 1.158 415 N HN -0.040 nan 8.380 nan 0.000 0.463 416 S N 3.206 118.854 115.700 -0.086 0.000 2.359 416 S HA -0.262 4.208 4.470 0.000 0.000 0.223 416 S C 1.723 176.158 174.600 -0.274 0.000 1.039 416 S CA 1.541 59.672 58.200 -0.114 0.000 1.042 416 S CB -0.492 62.654 63.200 -0.090 0.000 0.915 416 S HN 0.808 nan 8.310 nan 0.000 0.439 417 K N 0.995 121.170 120.400 -0.376 0.000 2.207 417 K HA -0.215 4.105 4.320 0.000 0.000 0.208 417 K C 0.001 176.130 176.600 -0.785 0.000 1.046 417 K CA 1.648 57.571 56.287 -0.607 0.000 0.929 417 K CB -0.298 31.755 32.500 -0.744 0.000 0.720 417 K HN 0.623 nan 8.250 nan 0.000 0.463 418 Y N 0.700 120.835 120.300 -0.275 0.000 2.631 418 Y HA 0.232 4.782 4.550 0.000 0.000 0.361 418 Y C -0.605 175.247 175.900 -0.080 0.000 0.941 418 Y CA -0.939 57.053 58.100 -0.179 0.000 1.327 418 Y CB -0.291 38.103 38.460 -0.110 0.000 1.299 418 Y HN 0.088 nan 8.280 nan 0.000 0.578 419 H N -0.085 119.030 119.070 0.074 0.000 2.151 419 H HA -0.229 4.327 4.556 0.000 0.000 0.329 419 H C 1.694 177.063 175.328 0.067 0.000 0.945 419 H CA 0.915 56.995 56.048 0.054 0.000 1.093 419 H CB -1.268 28.523 29.762 0.047 0.000 1.568 419 H HN 0.900 nan 8.280 nan 0.000 0.360 420 G N -0.143 108.731 108.800 0.125 0.000 2.327 420 G HA2 -0.435 3.525 3.960 0.000 0.000 0.297 420 G HA3 -0.435 3.525 3.960 0.000 0.000 0.297 420 G C 1.526 176.459 174.900 0.056 0.000 0.994 420 G CA 1.708 46.859 45.100 0.085 0.000 0.735 420 G HN 0.816 nan 8.290 nan 0.000 0.518 421 V N -1.283 118.680 119.914 0.082 0.000 2.636 421 V HA -0.228 3.892 4.120 0.000 0.000 0.258 421 V C 2.657 178.631 176.094 -0.201 0.000 1.092 421 V CA 2.726 65.025 62.300 -0.002 0.000 1.110 421 V CB -1.158 30.691 31.823 0.042 0.000 0.685 421 V HN 0.943 nan 8.190 nan 0.000 0.481 422 S N 0.198 115.703 115.700 -0.325 0.000 2.474 422 S HA 0.053 4.523 4.470 0.000 0.000 0.235 422 S C 1.774 176.233 174.600 -0.235 0.000 0.997 422 S CA 1.534 59.341 58.200 -0.655 0.000 0.949 422 S CB -0.490 62.395 63.200 -0.526 0.000 0.766 422 S HN 0.625 nan 8.310 nan 0.000 0.517 423 L N 0.572 121.739 121.223 -0.093 0.000 2.168 423 L HA 0.247 4.587 4.340 0.000 0.000 0.203 423 L C 0.918 177.800 176.870 0.020 0.000 1.078 423 L CA 0.082 54.914 54.840 -0.013 0.000 0.780 423 L CB -0.497 41.565 42.059 0.005 0.000 0.939 423 L HN 0.240 nan 8.230 nan 0.000 0.451 424 L N 0.677 121.916 121.223 0.026 0.000 2.527 424 L HA -0.205 4.135 4.340 0.000 0.000 0.308 424 L C -0.115 176.806 176.870 0.084 0.000 1.294 424 L CA 0.690 55.565 54.840 0.058 0.000 0.838 424 L CB -0.242 41.867 42.059 0.083 0.000 1.077 424 L HN 0.295 nan 8.230 nan 0.000 0.552 425 N N 1.140 119.872 118.700 0.053 0.000 2.362 425 N HA 0.380 5.120 4.740 0.000 0.000 0.298 425 N C -2.441 173.026 175.510 -0.071 0.000 1.048 425 N CA -1.275 51.779 53.050 0.006 0.000 0.858 425 N CB 1.175 39.657 38.487 -0.007 0.000 1.218 425 N HN 0.444 nan 8.380 nan 0.000 0.488 426 P HA 0.110 nan 4.420 nan 0.000 0.268 426 P C -2.569 174.620 177.300 -0.184 0.000 1.205 426 P CA -0.841 61.924 63.100 -0.557 0.000 0.771 426 P CB -0.175 30.985 31.700 -0.900 0.000 0.858 427 P HA 0.035 nan 4.420 nan 0.000 0.268 427 P C 0.764 178.159 177.300 0.159 0.000 1.204 427 P CA 0.070 63.222 63.100 0.087 0.000 0.768 427 P CB 0.769 32.585 31.700 0.193 0.000 0.842 428 E N 1.625 121.892 120.200 0.112 0.000 2.285 428 E HA -0.019 4.331 4.350 0.000 0.000 0.194 428 E C 0.149 176.879 176.600 0.217 0.000 0.997 428 E CA 0.354 56.817 56.400 0.106 0.000 0.845 428 E CB -0.146 29.585 29.700 0.052 0.000 0.782 428 E HN 0.539 nan 8.360 nan 0.000 0.491 429 T N -2.435 112.240 114.554 0.202 0.000 2.900 429 T HA 0.468 4.818 4.350 0.000 0.000 0.303 429 T C 0.331 175.040 174.700 0.015 0.000 1.142 429 T CA -0.935 61.247 62.100 0.137 0.000 1.007 429 T CB 1.468 70.390 68.868 0.090 0.000 1.156 429 T HN 0.078 nan 8.240 nan 0.000 0.490 430 L N 0.355 121.489 121.223 -0.149 0.000 2.638 430 L HA 0.406 4.746 4.340 0.000 0.000 0.232 430 L C 0.546 177.291 176.870 -0.208 0.000 1.099 430 L CA -0.439 54.212 54.840 -0.314 0.000 0.883 430 L CB -0.435 41.350 42.059 -0.457 0.000 1.136 430 L HN 0.866 nan 8.230 nan 0.000 0.492 431 N N 1.652 120.312 118.700 -0.066 0.000 2.614 431 N HA -0.165 4.575 4.740 0.000 0.000 0.276 431 N C -0.821 174.651 175.510 -0.064 0.000 1.119 431 N CA 0.017 53.054 53.050 -0.021 0.000 0.742 431 N CB -0.599 37.921 38.487 0.055 0.000 0.900 431 N HN 0.249 nan 8.380 nan 0.000 0.549 432 L N 0.000 121.178 121.223 -0.074 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 432 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502