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 2wmb_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 0.000 176.124 176.094 0.050 0.000 1.182 175 V CA 0.000 62.318 62.300 0.030 0.000 1.235 175 V CB 0.000 31.836 31.823 0.021 0.000 1.184 176 P HA 0.578 nan 4.420 nan 0.000 0.294 176 P C -0.571 176.797 177.300 0.113 0.000 1.389 176 P CA -0.001 63.156 63.100 0.095 0.000 0.875 176 P CB 1.216 32.955 31.700 0.065 0.000 1.018 177 D N 0.522 121.003 120.400 0.135 0.000 2.277 177 D HA -0.021 4.619 4.640 0.000 0.000 0.209 177 D C 0.286 176.495 176.300 -0.152 0.000 0.970 177 D CA 1.111 55.112 54.000 0.003 0.000 0.874 177 D CB 0.113 40.920 40.800 0.012 0.000 0.982 177 D HN 0.464 nan 8.370 nan 0.000 0.504 178 Y N 0.231 120.583 120.300 0.087 0.000 2.720 178 Y HA 0.117 4.667 4.550 0.000 0.000 0.268 178 Y C 1.766 177.727 175.900 0.101 0.000 1.142 178 Y CA -0.455 57.688 58.100 0.073 0.000 1.193 178 Y CB -0.247 38.236 38.460 0.039 0.000 1.176 178 Y HN 0.112 nan 8.280 nan 0.000 0.542 179 H N 0.803 119.965 119.070 0.154 0.000 2.400 179 H HA -0.218 4.338 4.556 0.000 0.000 0.295 179 H C 0.742 176.168 175.328 0.164 0.000 1.118 179 H CA 2.465 58.598 56.048 0.141 0.000 1.256 179 H CB 0.431 30.260 29.762 0.111 0.000 1.365 179 H HN 0.546 nan 8.280 nan 0.000 0.502 180 E N -0.414 119.693 120.200 -0.154 0.000 2.201 180 E HA -0.051 4.299 4.350 0.000 0.000 0.193 180 E C 1.922 178.547 176.600 0.040 0.000 0.957 180 E CA 0.331 56.636 56.400 -0.158 0.000 0.858 180 E CB 0.250 29.883 29.700 -0.111 0.000 0.816 180 E HN 0.399 nan 8.360 nan 0.000 0.475 181 D N 1.070 121.527 120.400 0.094 0.000 2.133 181 D HA -0.172 4.468 4.640 0.000 0.000 0.195 181 D C 1.804 178.193 176.300 0.149 0.000 0.997 181 D CA 1.058 55.139 54.000 0.135 0.000 0.840 181 D CB -0.046 40.872 40.800 0.196 0.000 0.947 181 D HN 0.164 nan 8.370 nan 0.000 0.452 182 I N -0.520 120.141 120.570 0.152 0.000 2.286 182 I HA -0.230 3.940 4.170 0.000 0.000 0.245 182 I C 2.279 178.485 176.117 0.149 0.000 1.104 182 I CA 0.862 62.252 61.300 0.151 0.000 1.397 182 I CB -0.211 37.864 38.000 0.125 0.000 1.072 182 I HN 0.065 nan 8.210 nan 0.000 0.417 183 H N 0.767 119.863 119.070 0.043 0.000 2.290 183 H HA -0.186 4.370 4.556 0.000 0.000 0.298 183 H C 2.277 177.685 175.328 0.134 0.000 1.087 183 H CA 2.543 58.636 56.048 0.075 0.000 1.291 183 H CB -0.144 29.643 29.762 0.042 0.000 1.369 183 H HN 0.121 nan 8.280 nan 0.000 0.492 184 T N -0.151 114.542 114.554 0.231 0.000 2.607 184 T HA -0.288 4.062 4.350 0.000 0.000 0.267 184 T C 1.615 176.389 174.700 0.124 0.000 1.049 184 T CA 1.797 64.003 62.100 0.177 0.000 1.162 184 T CB -0.894 68.072 68.868 0.163 0.000 0.863 184 T HN 0.454 nan 8.240 nan 0.000 0.424 185 Y N 1.817 122.135 120.300 0.029 0.000 2.151 185 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 185 Y C 2.052 177.947 175.900 -0.008 0.000 1.166 185 Y CA 1.162 59.269 58.100 0.011 0.000 1.163 185 Y CB -0.639 37.824 38.460 0.006 0.000 0.974 185 Y HN 0.173 nan 8.280 nan 0.000 0.511 186 L N -0.530 120.609 121.223 -0.139 0.000 2.083 186 L HA -0.234 4.106 4.340 0.000 0.000 0.209 186 L C 2.651 179.489 176.870 -0.054 0.000 1.083 186 L CA 1.086 55.779 54.840 -0.244 0.000 0.752 186 L CB -0.547 41.263 42.059 -0.416 0.000 0.899 186 L HN 0.104 nan 8.230 nan 0.000 0.433 187 R N 0.228 120.728 120.500 0.001 0.000 2.081 187 R HA -0.190 4.150 4.340 0.000 0.000 0.235 187 R C 2.083 178.381 176.300 -0.003 0.000 1.131 187 R CA 1.428 57.556 56.100 0.047 0.000 0.960 187 R CB -0.523 29.789 30.300 0.019 0.000 0.856 187 R HN 0.480 nan 8.270 nan 0.000 0.436 188 E N -0.103 120.064 120.200 -0.054 0.000 2.085 188 E HA -0.168 4.182 4.350 0.000 0.000 0.194 188 E C 1.708 178.230 176.600 -0.129 0.000 0.994 188 E CA 1.153 57.510 56.400 -0.071 0.000 0.801 188 E CB 0.122 29.791 29.700 -0.051 0.000 0.743 188 E HN 0.038 nan 8.360 nan 0.000 0.453 189 M N 0.885 120.328 119.600 -0.261 0.000 2.236 189 M HA -0.100 4.380 4.480 0.000 0.000 0.266 189 M C 2.129 178.371 176.300 -0.096 0.000 1.070 189 M CA 1.484 56.638 55.300 -0.245 0.000 1.137 189 M CB -0.986 31.364 32.600 -0.416 0.000 1.378 189 M HN 0.275 nan 8.290 nan 0.000 0.426 190 E N -0.016 120.164 120.200 -0.034 0.000 2.204 190 E HA -0.118 4.232 4.350 0.000 0.000 0.195 190 E C 1.745 178.361 176.600 0.026 0.000 0.990 190 E CA 1.293 57.717 56.400 0.039 0.000 0.821 190 E CB -0.413 29.371 29.700 0.140 0.000 0.750 190 E HN 0.262 nan 8.360 nan 0.000 0.477 191 V N 1.543 121.463 119.914 0.009 0.000 2.323 191 V HA -0.196 3.924 4.120 0.000 0.000 0.244 191 V C 2.306 178.402 176.094 0.003 0.000 1.041 191 V CA 2.040 64.346 62.300 0.010 0.000 1.025 191 V CB -0.390 31.438 31.823 0.008 0.000 0.656 191 V HN 0.245 nan 8.190 nan 0.000 0.451 192 K N -1.036 119.357 120.400 -0.012 0.000 2.217 192 K HA -0.063 4.257 4.320 0.000 0.000 0.202 192 K C 1.749 178.346 176.600 -0.004 0.000 1.051 192 K CA 1.279 57.560 56.287 -0.010 0.000 0.952 192 K CB -0.202 32.287 32.500 -0.018 0.000 0.736 192 K HN 0.409 nan 8.250 nan 0.000 0.453 193 C N 1.301 120.600 119.300 -0.002 0.000 2.855 193 C HA 0.134 4.594 4.460 0.000 0.000 0.279 193 C C 0.757 175.766 174.990 0.032 0.000 1.270 193 C CA -0.735 58.290 59.018 0.012 0.000 1.702 193 C CB -0.834 26.912 27.740 0.009 0.000 1.949 193 C HN 0.260 nan 8.230 nan 0.000 0.618 194 K N 3.122 123.541 120.400 0.032 0.000 2.378 194 K HA 0.153 4.473 4.320 0.000 0.000 0.288 194 K C -1.861 174.768 176.600 0.048 0.000 1.057 194 K CA -0.747 55.568 56.287 0.045 0.000 0.971 194 K CB 0.586 33.109 32.500 0.038 0.000 0.975 194 K HN 0.220 nan 8.250 nan 0.000 0.475 195 P HA 0.012 nan 4.420 nan 0.000 0.274 195 P C -1.035 176.327 177.300 0.104 0.000 1.260 195 P CA -0.182 62.967 63.100 0.081 0.000 0.793 195 P CB 0.525 32.303 31.700 0.130 0.000 1.048 196 K N 0.081 120.556 120.400 0.124 0.000 2.451 196 K HA 0.088 4.408 4.320 0.000 0.000 0.280 196 K C 1.279 177.985 176.600 0.177 0.000 1.020 196 K CA -0.368 56.000 56.287 0.136 0.000 1.008 196 K CB 0.341 32.916 32.500 0.124 0.000 0.917 196 K HN 0.129 nan 8.250 nan 0.000 0.478 197 V N 1.836 121.787 119.914 0.062 0.000 2.591 197 V HA -0.078 4.042 4.120 0.000 0.000 0.249 197 V C 1.697 177.753 176.094 -0.063 0.000 1.053 197 V CA 1.841 64.137 62.300 -0.008 0.000 1.068 197 V CB -0.216 31.580 31.823 -0.045 0.000 0.689 197 V HN 1.008 nan 8.190 nan 0.000 0.462 198 G N -0.558 108.225 108.800 -0.028 0.000 3.284 198 G HA2 -0.026 3.934 3.960 0.000 0.000 0.236 198 G HA3 -0.026 3.934 3.960 0.000 0.000 0.236 198 G C 1.134 175.999 174.900 -0.057 0.000 1.158 198 G CA 0.335 45.398 45.100 -0.061 0.000 0.774 198 G HN 0.663 nan 8.290 nan 0.000 0.545 199 Y N -0.308 119.986 120.300 -0.011 0.000 2.241 199 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 199 Y C 2.339 178.237 175.900 -0.004 0.000 1.166 199 Y CA 0.920 59.015 58.100 -0.008 0.000 1.203 199 Y CB -0.428 38.030 38.460 -0.004 0.000 0.977 199 Y HN 0.135 nan 8.280 nan 0.000 0.529 200 M N 1.223 120.720 119.600 -0.171 0.000 2.213 200 M HA -0.161 4.320 4.480 0.000 0.000 0.263 200 M C 1.804 178.102 176.300 -0.004 0.000 1.062 200 M CA 1.541 56.812 55.300 -0.049 0.000 1.105 200 M CB -0.877 31.627 32.600 -0.160 0.000 1.385 200 M HN 0.430 nan 8.290 nan 0.000 0.417 201 K N 0.163 120.546 120.400 -0.028 0.000 2.286 201 K HA -0.165 4.155 4.320 0.000 0.000 0.203 201 K C 1.417 178.024 176.600 0.012 0.000 1.045 201 K CA 1.006 57.286 56.287 -0.012 0.000 0.935 201 K CB -0.087 32.400 32.500 -0.020 0.000 0.737 201 K HN 0.416 nan 8.250 nan 0.000 0.460 202 K N 0.050 120.473 120.400 0.038 0.000 2.374 202 K HA 0.097 4.417 4.320 0.000 0.000 0.202 202 K C -0.032 176.598 176.600 0.050 0.000 1.040 202 K CA -0.046 56.266 56.287 0.040 0.000 1.085 202 K CB 0.814 33.339 32.500 0.041 0.000 0.873 202 K HN 0.000 nan 8.250 nan 0.000 0.539 203 Q N 1.360 121.204 119.800 0.072 0.000 2.377 203 Q HA 0.148 4.488 4.340 0.000 0.000 0.249 203 Q C -2.173 173.854 176.000 0.044 0.000 1.005 203 Q CA -1.707 54.138 55.803 0.069 0.000 0.912 203 Q CB 1.280 30.088 28.738 0.116 0.000 1.223 203 Q HN -0.021 nan 8.270 nan 0.000 0.459 204 P HA -0.055 nan 4.420 nan 0.000 0.239 204 P C 0.162 177.474 177.300 0.021 0.000 1.184 204 P CA 1.003 64.115 63.100 0.020 0.000 0.760 204 P CB 0.467 32.175 31.700 0.014 0.000 0.884 205 D N -1.953 118.465 120.400 0.029 0.000 2.411 205 D HA 0.087 4.727 4.640 0.000 0.000 0.374 205 D C -0.075 176.246 176.300 0.035 0.000 1.187 205 D CA -0.056 53.961 54.000 0.027 0.000 0.928 205 D CB 0.568 41.383 40.800 0.026 0.000 1.402 205 D HN 0.052 nan 8.370 nan 0.000 0.478 206 I N -0.216 120.383 120.570 0.048 0.000 2.608 206 I HA 0.683 4.853 4.170 0.000 0.000 0.295 206 I C -0.273 175.877 176.117 0.055 0.000 1.049 206 I CA -0.729 60.606 61.300 0.057 0.000 1.063 206 I CB 2.063 40.111 38.000 0.081 0.000 1.248 206 I HN -0.102 nan 8.210 nan 0.000 0.424 207 T N -0.202 114.377 114.554 0.043 0.000 2.927 207 T HA 0.359 4.709 4.350 0.000 0.000 0.286 207 T C 0.665 175.378 174.700 0.022 0.000 1.040 207 T CA -0.857 61.257 62.100 0.023 0.000 1.010 207 T CB 1.650 70.526 68.868 0.013 0.000 1.177 207 T HN 0.657 nan 8.240 nan 0.000 0.546 208 N N 0.560 119.257 118.700 -0.005 0.000 2.348 208 N HA -0.144 4.596 4.740 0.000 0.000 0.185 208 N C 1.929 177.454 175.510 0.025 0.000 1.019 208 N CA 1.409 54.458 53.050 -0.002 0.000 0.880 208 N CB -0.168 38.304 38.487 -0.024 0.000 0.965 208 N HN 0.688 nan 8.380 nan 0.000 0.437 209 S N 1.154 116.867 115.700 0.021 0.000 2.362 209 S HA -0.012 4.458 4.470 0.000 0.000 0.221 209 S C 2.080 176.694 174.600 0.023 0.000 1.032 209 S CA 0.389 58.601 58.200 0.020 0.000 0.973 209 S CB 0.017 63.225 63.200 0.012 0.000 0.849 209 S HN 0.147 nan 8.310 nan 0.000 0.465 210 M N 1.045 120.661 119.600 0.027 0.000 2.080 210 M HA -0.104 4.376 4.480 0.000 0.000 0.260 210 M C 2.634 178.965 176.300 0.052 0.000 1.068 210 M CA 1.806 57.126 55.300 0.032 0.000 1.109 210 M CB -0.708 31.914 32.600 0.036 0.000 1.342 210 M HN 0.350 nan 8.290 nan 0.000 0.405 211 R N 0.648 121.189 120.500 0.069 0.000 2.117 211 R HA -0.162 4.178 4.340 0.000 0.000 0.243 211 R C 2.148 178.499 176.300 0.085 0.000 1.143 211 R CA 1.725 57.881 56.100 0.093 0.000 0.968 211 R CB -0.216 30.149 30.300 0.108 0.000 0.863 211 R HN 0.418 nan 8.270 nan 0.000 0.444 212 A N 0.878 123.736 122.820 0.064 0.000 1.897 212 A HA -0.082 4.238 4.320 0.000 0.000 0.215 212 A C 2.116 179.728 177.584 0.046 0.000 1.181 212 A CA 1.118 53.188 52.037 0.055 0.000 0.620 212 A CB -0.380 18.642 19.000 0.036 0.000 0.821 212 A HN 0.319 nan 8.150 nan 0.000 0.443 213 I N -0.528 120.064 120.570 0.037 0.000 2.208 213 I HA -0.263 3.907 4.170 0.000 0.000 0.245 213 I C 2.468 178.656 176.117 0.119 0.000 1.097 213 I CA 1.507 62.838 61.300 0.050 0.000 1.363 213 I CB -0.322 37.690 38.000 0.020 0.000 1.051 213 I HN 0.447 nan 8.210 nan 0.000 0.413 214 L N 0.268 121.564 121.223 0.122 0.000 2.044 214 L HA -0.090 4.250 4.340 0.000 0.000 0.205 214 L C 2.368 179.383 176.870 0.243 0.000 1.075 214 L CA 1.643 56.605 54.840 0.203 0.000 0.747 214 L CB -0.401 41.751 42.059 0.156 0.000 0.903 214 L HN -0.062 nan 8.230 nan 0.000 0.435 215 V N 0.145 120.147 119.914 0.147 0.000 2.407 215 V HA -0.309 3.811 4.120 0.000 0.000 0.248 215 V C 2.285 178.431 176.094 0.086 0.000 1.055 215 V CA 2.066 64.425 62.300 0.098 0.000 1.049 215 V CB -0.790 31.070 31.823 0.061 0.000 0.662 215 V HN 0.594 nan 8.190 nan 0.000 0.455 216 D N -1.348 119.114 120.400 0.104 0.000 2.117 216 D HA -0.263 4.377 4.640 0.000 0.000 0.197 216 D C 1.868 178.251 176.300 0.137 0.000 0.987 216 D CA 1.481 55.538 54.000 0.093 0.000 0.829 216 D CB -0.205 40.641 40.800 0.077 0.000 0.961 216 D HN 0.545 nan 8.370 nan 0.000 0.460 217 W N 1.019 122.330 121.300 0.018 0.000 2.338 217 W HA -0.140 4.520 4.660 0.000 0.000 0.304 217 W C 1.669 178.214 176.519 0.043 0.000 1.212 217 W CA 1.312 58.674 57.345 0.029 0.000 1.264 217 W CB -0.440 29.038 29.460 0.029 0.000 1.142 217 W HN 0.037 nan 8.180 nan 0.000 0.512 218 L N -0.181 120.994 121.223 -0.080 0.000 2.127 218 L HA -0.262 4.078 4.340 0.000 0.000 0.211 218 L C 2.255 179.002 176.870 -0.205 0.000 1.089 218 L CA 1.174 55.858 54.840 -0.261 0.000 0.757 218 L CB -1.288 40.721 42.059 -0.084 0.000 0.899 218 L HN -0.122 nan 8.230 nan 0.000 0.434 219 V N -0.117 119.735 119.914 -0.104 0.000 2.295 219 V HA -0.265 3.855 4.120 0.000 0.000 0.246 219 V C 2.416 178.462 176.094 -0.079 0.000 1.049 219 V CA 1.809 64.071 62.300 -0.064 0.000 1.024 219 V CB -0.475 31.342 31.823 -0.010 0.000 0.648 219 V HN 0.476 nan 8.190 nan 0.000 0.447 220 E N 0.029 120.167 120.200 -0.105 0.000 2.023 220 E HA -0.212 4.138 4.350 0.000 0.000 0.196 220 E C 2.282 178.798 176.600 -0.141 0.000 1.003 220 E CA 1.739 58.080 56.400 -0.099 0.000 0.809 220 E CB -0.426 29.230 29.700 -0.073 0.000 0.755 220 E HN 0.432 nan 8.360 nan 0.000 0.449 221 V N 1.223 120.948 119.914 -0.316 0.000 2.380 221 V HA -0.268 3.852 4.120 0.000 0.000 0.251 221 V C 2.364 178.446 176.094 -0.020 0.000 1.063 221 V CA 2.088 64.247 62.300 -0.234 0.000 1.055 221 V CB -1.097 30.419 31.823 -0.512 0.000 0.657 221 V HN 0.457 nan 8.190 nan 0.000 0.455 222 G N -0.891 107.877 108.800 -0.053 0.000 2.418 222 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 222 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 222 G C 1.496 176.426 174.900 0.051 0.000 1.158 222 G CA 0.628 45.741 45.100 0.021 0.000 0.771 222 G HN 0.461 nan 8.290 nan 0.000 0.545 223 E N 0.574 120.783 120.200 0.016 0.000 2.017 223 E HA -0.100 4.250 4.350 0.000 0.000 0.193 223 E C 2.349 178.944 176.600 -0.008 0.000 0.997 223 E CA 1.136 57.544 56.400 0.013 0.000 0.804 223 E CB -0.531 29.167 29.700 -0.003 0.000 0.757 223 E HN 0.448 nan 8.360 nan 0.000 0.448 224 E N -0.435 119.745 120.200 -0.032 0.000 2.333 224 E HA -0.185 4.165 4.350 0.000 0.000 0.200 224 E C 0.587 176.984 176.600 -0.339 0.000 1.010 224 E CA 1.037 57.346 56.400 -0.150 0.000 0.841 224 E CB -0.187 29.439 29.700 -0.124 0.000 0.757 224 E HN 0.345 nan 8.360 nan 0.000 0.508 225 Y N -0.562 119.706 120.300 -0.053 0.000 2.641 225 Y HA 0.329 4.879 4.550 0.000 0.000 0.248 225 Y C -0.149 175.742 175.900 -0.014 0.000 1.170 225 Y CA -0.408 57.662 58.100 -0.050 0.000 1.201 225 Y CB 0.523 38.924 38.460 -0.098 0.000 1.232 225 Y HN -0.178 nan 8.280 nan 0.000 0.537 226 K N 0.908 121.359 120.400 0.085 0.000 3.071 226 K HA -0.213 4.107 4.320 0.000 0.000 0.262 226 K C -0.756 175.908 176.600 0.106 0.000 0.977 226 K CA 0.401 56.731 56.287 0.072 0.000 0.721 226 K CB -1.990 30.534 32.500 0.040 0.000 1.293 226 K HN 0.361 nan 8.250 nan 0.000 0.475 227 L N 0.906 122.202 121.223 0.121 0.000 2.379 227 L HA 0.199 4.539 4.340 0.000 0.000 0.269 227 L C 1.322 178.261 176.870 0.115 0.000 1.084 227 L CA -1.047 53.866 54.840 0.122 0.000 0.802 227 L CB 0.578 42.711 42.059 0.122 0.000 1.175 227 L HN 0.079 nan 8.230 nan 0.000 0.448 228 Q N 1.077 120.945 119.800 0.114 0.000 2.614 228 Q HA 0.003 4.343 4.340 0.000 0.000 0.244 228 Q C 0.468 176.549 176.000 0.134 0.000 1.097 228 Q CA 0.109 55.986 55.803 0.122 0.000 0.986 228 Q CB 0.317 29.120 28.738 0.109 0.000 1.308 228 Q HN 0.514 nan 8.270 nan 0.000 0.546 229 N N 0.945 119.747 118.700 0.169 0.000 2.333 229 N HA -0.130 4.610 4.740 0.000 0.000 0.178 229 N C 1.455 177.100 175.510 0.225 0.000 1.018 229 N CA 0.639 53.809 53.050 0.200 0.000 0.882 229 N CB 0.019 38.669 38.487 0.271 0.000 0.984 229 N HN 0.525 nan 8.380 nan 0.000 0.434 230 E N 1.157 121.460 120.200 0.172 0.000 2.086 230 E HA -0.177 4.173 4.350 0.000 0.000 0.200 230 E C 1.457 178.124 176.600 0.110 0.000 1.012 230 E CA 1.986 58.463 56.400 0.128 0.000 0.812 230 E CB -0.517 29.234 29.700 0.085 0.000 0.743 230 E HN 0.231 nan 8.360 nan 0.000 0.453 231 T N 0.931 115.542 114.554 0.094 0.000 2.699 231 T HA -0.207 4.143 4.350 0.000 0.000 0.268 231 T C 1.707 176.399 174.700 -0.014 0.000 1.036 231 T CA 1.449 63.579 62.100 0.051 0.000 1.147 231 T CB -0.476 68.440 68.868 0.080 0.000 0.862 231 T HN 0.195 nan 8.240 nan 0.000 0.446 232 L N 0.656 121.883 121.223 0.007 0.000 2.017 232 L HA -0.093 4.247 4.340 0.000 0.000 0.208 232 L C 2.366 179.162 176.870 -0.124 0.000 1.073 232 L CA 1.847 56.644 54.840 -0.071 0.000 0.745 232 L CB -0.809 41.199 42.059 -0.086 0.000 0.894 232 L HN 0.340 nan 8.230 nan 0.000 0.432 233 H N -0.407 118.620 119.070 -0.072 0.000 2.270 233 H HA -0.127 4.429 4.556 0.000 0.000 0.299 233 H C 2.377 177.601 175.328 -0.174 0.000 1.077 233 H CA 2.154 58.149 56.048 -0.088 0.000 1.294 233 H CB -0.333 29.395 29.762 -0.055 0.000 1.371 233 H HN 0.322 nan 8.280 nan 0.000 0.491 234 L N 0.362 121.526 121.223 -0.098 0.000 2.010 234 L HA -0.310 4.030 4.340 0.000 0.000 0.219 234 L C 2.988 179.326 176.870 -0.886 0.000 1.077 234 L CA 1.381 55.956 54.840 -0.441 0.000 0.773 234 L CB -0.706 41.129 42.059 -0.373 0.000 0.892 234 L HN 0.270 nan 8.230 nan 0.000 0.436 235 A N -0.479 121.987 122.820 -0.589 0.000 1.892 235 A HA -0.211 4.109 4.320 0.000 0.000 0.218 235 A C 2.298 179.680 177.584 -0.336 0.000 1.188 235 A CA 2.323 54.060 52.037 -0.500 0.000 0.631 235 A CB -1.018 17.852 19.000 -0.218 0.000 0.822 235 A HN 0.245 nan 8.150 nan 0.000 0.447 236 V N 1.154 120.942 119.914 -0.210 0.000 2.343 236 V HA -0.306 3.815 4.120 0.000 0.000 0.247 236 V C 2.504 178.579 176.094 -0.032 0.000 1.051 236 V CA 2.147 64.397 62.300 -0.083 0.000 1.036 236 V CB -1.067 30.716 31.823 -0.066 0.000 0.654 236 V HN 0.768 nan 8.190 nan 0.000 0.451 237 N N -0.157 118.502 118.700 -0.069 0.000 2.037 237 N HA -0.265 4.475 4.740 0.000 0.000 0.196 237 N C 1.976 177.576 175.510 0.150 0.000 1.034 237 N CA 2.325 55.391 53.050 0.026 0.000 0.861 237 N CB -0.236 38.253 38.487 0.004 0.000 1.039 237 N HN 0.503 nan 8.380 nan 0.000 0.427 238 Y N 1.577 121.860 120.300 -0.029 0.000 2.128 238 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 238 Y C 2.550 178.445 175.900 -0.008 0.000 1.154 238 Y CA 0.465 58.541 58.100 -0.041 0.000 1.149 238 Y CB -0.962 37.444 38.460 -0.091 0.000 0.976 238 Y HN 0.130 nan 8.280 nan 0.000 0.505 239 I N -0.287 120.364 120.570 0.135 0.000 2.286 239 I HA -0.256 3.914 4.170 0.000 0.000 0.248 239 I C 1.729 177.894 176.117 0.080 0.000 1.115 239 I CA 1.605 62.956 61.300 0.086 0.000 1.392 239 I CB -0.451 37.585 38.000 0.061 0.000 1.065 239 I HN 0.161 nan 8.210 nan 0.000 0.418 240 D N 0.934 121.380 120.400 0.076 0.000 2.120 240 D HA -0.066 4.574 4.640 0.000 0.000 0.202 240 D C 2.340 178.561 176.300 -0.131 0.000 0.972 240 D CA 0.943 54.946 54.000 0.004 0.000 0.837 240 D CB -0.159 40.757 40.800 0.193 0.000 0.989 240 D HN 0.236 nan 8.370 nan 0.000 0.469 241 R N -0.251 120.255 120.500 0.010 0.000 2.105 241 R HA -0.116 4.224 4.340 0.000 0.000 0.239 241 R C 2.226 178.494 176.300 -0.054 0.000 1.135 241 R CA 0.821 56.913 56.100 -0.013 0.000 0.967 241 R CB -0.344 29.979 30.300 0.039 0.000 0.861 241 R HN 0.175 nan 8.270 nan 0.000 0.442 242 F N 0.954 120.818 119.950 -0.143 0.000 2.128 242 F HA -0.084 4.443 4.527 0.000 0.000 0.295 242 F C 1.791 177.465 175.800 -0.209 0.000 1.100 242 F CA 1.314 59.223 58.000 -0.151 0.000 1.260 242 F CB -0.055 38.878 39.000 -0.111 0.000 1.009 242 F HN -0.120 nan 8.300 nan 0.000 0.476 243 L N -0.547 120.620 121.223 -0.092 0.000 2.275 243 L HA -0.149 4.191 4.340 0.000 0.000 0.215 243 L C 2.211 178.736 176.870 -0.575 0.000 1.119 243 L CA 0.871 55.529 54.840 -0.304 0.000 0.790 243 L CB -0.723 41.150 42.059 -0.310 0.000 0.919 243 L HN 0.050 nan 8.230 nan 0.000 0.443 244 S N -1.209 114.082 115.700 -0.682 0.000 2.547 244 S HA -0.110 4.360 4.470 0.000 0.000 0.235 244 S C 1.908 176.369 174.600 -0.232 0.000 0.980 244 S CA 1.261 59.225 58.200 -0.394 0.000 0.941 244 S CB -0.012 63.058 63.200 -0.217 0.000 0.763 244 S HN 0.546 nan 8.310 nan 0.000 0.532 245 S N -0.708 114.808 115.700 -0.307 0.000 2.769 245 S HA 0.354 4.824 4.470 0.000 0.000 0.258 245 S C 0.239 174.638 174.600 -0.336 0.000 1.080 245 S CA -0.398 57.632 58.200 -0.282 0.000 0.943 245 S CB 0.160 63.191 63.200 -0.282 0.000 0.893 245 S HN 0.131 nan 8.310 nan 0.000 0.490 246 M N 2.768 122.066 119.600 -0.504 0.000 2.578 246 M HA 0.493 4.973 4.480 0.000 0.000 0.321 246 M C -0.395 175.771 176.300 -0.223 0.000 1.182 246 M CA -0.386 54.663 55.300 -0.419 0.000 0.965 246 M CB 1.504 33.692 32.600 -0.688 0.000 1.694 246 M HN 0.397 nan 8.290 nan 0.000 0.461 247 S N 1.461 117.094 115.700 -0.112 0.000 2.451 247 S HA 0.750 5.220 4.470 0.000 0.000 0.301 247 S C -0.769 173.838 174.600 0.011 0.000 1.116 247 S CA -0.652 57.529 58.200 -0.033 0.000 1.093 247 S CB 1.202 64.388 63.200 -0.024 0.000 1.017 247 S HN 0.478 nan 8.310 nan 0.000 0.482 248 V N 4.742 124.686 119.914 0.051 0.000 2.540 248 V HA 0.408 4.528 4.120 0.000 0.000 0.302 248 V C 0.015 176.142 176.094 0.055 0.000 1.035 248 V CA -0.916 61.429 62.300 0.075 0.000 0.873 248 V CB 1.634 33.532 31.823 0.126 0.000 0.992 248 V HN 0.928 nan 8.190 nan 0.000 0.428 249 L N 4.561 125.810 121.223 0.043 0.000 2.452 249 L HA 0.353 4.693 4.340 0.000 0.000 0.267 249 L C 1.884 178.779 176.870 0.041 0.000 1.188 249 L CA -0.321 54.542 54.840 0.037 0.000 0.821 249 L CB 0.656 42.733 42.059 0.030 0.000 1.102 249 L HN 0.809 nan 8.230 nan 0.000 0.470 250 R N 1.407 121.929 120.500 0.036 0.000 2.092 250 R HA -0.080 4.260 4.340 0.000 0.000 0.231 250 R C 1.799 178.123 176.300 0.040 0.000 1.119 250 R CA 1.179 57.301 56.100 0.035 0.000 0.970 250 R CB -0.920 29.394 30.300 0.025 0.000 0.864 250 R HN 0.825 nan 8.270 nan 0.000 0.440 251 G N 1.440 110.266 108.800 0.044 0.000 2.562 251 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 251 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 251 G C 1.284 176.266 174.900 0.137 0.000 1.102 251 G CA 0.851 45.994 45.100 0.072 0.000 0.742 251 G HN 0.238 nan 8.290 nan 0.000 0.587 252 K N -0.764 119.683 120.400 0.077 0.000 2.374 252 K HA 0.295 4.615 4.320 0.000 0.000 0.202 252 K C 1.897 178.479 176.600 -0.031 0.000 1.040 252 K CA -0.456 55.839 56.287 0.014 0.000 1.085 252 K CB 0.272 32.762 32.500 -0.016 0.000 0.873 252 K HN 0.263 nan 8.250 nan 0.000 0.539 253 L N 2.207 123.445 121.223 0.025 0.000 1.971 253 L HA -0.214 4.126 4.340 0.000 0.000 0.215 253 L C 2.617 179.489 176.870 0.003 0.000 1.072 253 L CA 2.023 56.875 54.840 0.021 0.000 0.758 253 L CB -0.416 41.670 42.059 0.044 0.000 0.889 253 L HN 0.248 nan 8.230 nan 0.000 0.433 254 Q N -1.244 118.579 119.800 0.039 0.000 2.135 254 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 254 Q C 2.251 178.257 176.000 0.010 0.000 0.981 254 Q CA 2.069 57.899 55.803 0.046 0.000 0.856 254 Q CB -0.311 28.431 28.738 0.006 0.000 0.902 254 Q HN 0.470 nan 8.270 nan 0.000 0.425 255 L N -0.018 121.040 121.223 -0.274 0.000 2.042 255 L HA -0.166 4.174 4.340 0.000 0.000 0.210 255 L C 2.126 178.792 176.870 -0.340 0.000 1.076 255 L CA 1.495 55.942 54.840 -0.654 0.000 0.749 255 L CB -0.657 40.712 42.059 -1.149 0.000 0.893 255 L HN 0.106 nan 8.230 nan 0.000 0.432 256 V N 0.073 119.823 119.914 -0.273 0.000 2.295 256 V HA -0.231 3.889 4.120 0.000 0.000 0.246 256 V C 2.647 178.620 176.094 -0.202 0.000 1.049 256 V CA 1.822 63.927 62.300 -0.325 0.000 1.024 256 V CB -1.679 29.939 31.823 -0.340 0.000 0.648 256 V HN 0.631 nan 8.190 nan 0.000 0.447 257 G N 0.043 108.812 108.800 -0.052 0.000 2.491 257 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 257 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 257 G C 1.681 176.636 174.900 0.092 0.000 1.180 257 G CA 1.794 46.940 45.100 0.076 0.000 0.774 257 G HN 0.505 nan 8.290 nan 0.000 0.562 258 T N 1.688 116.328 114.554 0.143 0.000 2.746 258 T HA 0.029 4.379 4.350 0.000 0.000 0.267 258 T C 2.748 177.359 174.700 -0.147 0.000 1.039 258 T CA 1.565 63.737 62.100 0.120 0.000 1.142 258 T CB -0.389 68.627 68.868 0.248 0.000 0.866 258 T HN 0.397 nan 8.240 nan 0.000 0.444 259 A N 1.466 124.182 122.820 -0.172 0.000 1.969 259 A HA 0.266 4.586 4.320 0.000 0.000 0.218 259 A C 2.660 180.117 177.584 -0.212 0.000 1.169 259 A CA 1.612 53.511 52.037 -0.230 0.000 0.635 259 A CB -1.066 17.792 19.000 -0.237 0.000 0.810 259 A HN 0.519 nan 8.150 nan 0.000 0.445 260 A N -0.837 121.893 122.820 -0.150 0.000 1.858 260 A HA -0.118 4.202 4.320 0.000 0.000 0.216 260 A C 2.164 179.714 177.584 -0.057 0.000 1.190 260 A CA 2.228 54.255 52.037 -0.018 0.000 0.617 260 A CB -0.548 18.452 19.000 -0.001 0.000 0.827 260 A HN 0.479 nan 8.150 nan 0.000 0.443 261 M N -0.783 118.726 119.600 -0.152 0.000 2.073 261 M HA -0.150 4.330 4.480 0.000 0.000 0.258 261 M C 1.965 178.017 176.300 -0.412 0.000 1.070 261 M CA 1.873 57.058 55.300 -0.192 0.000 1.103 261 M CB -0.720 31.827 32.600 -0.088 0.000 1.321 261 M HN 0.401 nan 8.290 nan 0.000 0.405 262 L N -0.068 120.605 121.223 -0.917 0.000 1.997 262 L HA -0.249 4.091 4.340 0.000 0.000 0.216 262 L C 2.147 178.846 176.870 -0.286 0.000 1.074 262 L CA 2.039 56.308 54.840 -0.950 0.000 0.763 262 L CB -1.023 40.526 42.059 -0.850 0.000 0.890 262 L HN 0.454 nan 8.230 nan 0.000 0.434 263 L N -0.834 120.298 121.223 -0.151 0.000 2.012 263 L HA -0.245 4.095 4.340 0.000 0.000 0.210 263 L C 2.675 179.643 176.870 0.163 0.000 1.073 263 L CA 1.478 56.323 54.840 0.009 0.000 0.748 263 L CB -0.968 41.081 42.059 -0.017 0.000 0.891 263 L HN 0.446 nan 8.230 nan 0.000 0.431 264 A N -0.792 122.154 122.820 0.210 0.000 1.902 264 A HA -0.204 4.116 4.320 0.000 0.000 0.217 264 A C 2.490 180.193 177.584 0.198 0.000 1.181 264 A CA 2.054 54.219 52.037 0.214 0.000 0.623 264 A CB -0.643 18.329 19.000 -0.045 0.000 0.818 264 A HN 0.394 nan 8.150 nan 0.000 0.443 265 S N -0.098 115.678 115.700 0.127 0.000 2.359 265 S HA -0.203 4.267 4.470 0.000 0.000 0.223 265 S C 1.957 176.655 174.600 0.163 0.000 1.039 265 S CA 1.800 60.098 58.200 0.164 0.000 1.042 265 S CB -0.292 63.050 63.200 0.236 0.000 0.915 265 S HN 0.634 nan 8.310 nan 0.000 0.439 266 K N -0.233 120.255 120.400 0.147 0.000 2.147 266 K HA -0.058 4.262 4.320 0.000 0.000 0.205 266 K C 1.841 178.538 176.600 0.162 0.000 1.049 266 K CA 1.077 57.444 56.287 0.133 0.000 0.936 266 K CB -0.240 32.323 32.500 0.105 0.000 0.722 266 K HN 0.349 nan 8.250 nan 0.000 0.446 267 F N 1.702 121.693 119.950 0.069 0.000 2.128 267 F HA -0.141 4.386 4.527 0.000 0.000 0.295 267 F C 2.295 178.127 175.800 0.054 0.000 1.100 267 F CA 1.478 59.522 58.000 0.073 0.000 1.260 267 F CB 0.216 39.289 39.000 0.122 0.000 1.009 267 F HN -0.095 nan 8.300 nan 0.000 0.476 268 E N -0.013 120.325 120.200 0.230 0.000 2.201 268 E HA 0.031 4.381 4.350 0.000 0.000 0.193 268 E C 0.182 176.806 176.600 0.041 0.000 0.957 268 E CA 0.232 56.711 56.400 0.132 0.000 0.858 268 E CB -0.060 29.781 29.700 0.236 0.000 0.816 268 E HN 0.165 nan 8.360 nan 0.000 0.475 269 E N 0.706 120.944 120.200 0.063 0.000 2.289 269 E HA 0.057 4.407 4.350 0.000 0.000 0.278 269 E C 1.173 177.748 176.600 -0.042 0.000 1.032 269 E CA -0.173 56.252 56.400 0.041 0.000 0.854 269 E CB 1.101 30.862 29.700 0.101 0.000 1.046 269 E HN 0.120 nan 8.360 nan 0.000 0.409 270 I N 1.707 122.200 120.570 -0.129 0.000 2.151 270 I HA -0.285 3.885 4.170 0.000 0.000 0.243 270 I C 0.799 176.659 176.117 -0.428 0.000 1.080 270 I CA 1.534 62.617 61.300 -0.361 0.000 1.339 270 I CB -0.509 37.148 38.000 -0.572 0.000 1.039 270 I HN 0.401 nan 8.210 nan 0.000 0.409 271 Y N 1.885 122.211 120.300 0.042 0.000 2.837 271 Y HA 0.426 4.976 4.550 0.000 0.000 0.356 271 Y C -2.241 173.698 175.900 0.065 0.000 1.035 271 Y CA -3.728 54.401 58.100 0.047 0.000 1.165 271 Y CB -0.515 37.970 38.460 0.042 0.000 1.147 271 Y HN 0.028 nan 8.280 nan 0.000 0.628 272 P HA 0.179 nan 4.420 nan 0.000 0.271 272 P C -2.464 174.932 177.300 0.160 0.000 1.216 272 P CA -1.258 61.952 63.100 0.184 0.000 0.776 272 P CB 0.645 32.451 31.700 0.177 0.000 0.881 273 P HA 0.066 nan 4.420 nan 0.000 0.267 273 P C -0.012 177.327 177.300 0.065 0.000 1.201 273 P CA 0.295 63.355 63.100 -0.067 0.000 0.775 273 P CB 0.411 31.731 31.700 -0.634 0.000 0.854 274 E N 0.139 120.359 120.200 0.033 0.000 2.349 274 E HA 0.066 4.416 4.350 0.000 0.000 0.262 274 E C 1.196 177.894 176.600 0.164 0.000 1.088 274 E CA -0.717 55.745 56.400 0.103 0.000 0.899 274 E CB 0.601 30.343 29.700 0.070 0.000 1.044 274 E HN 0.072 nan 8.360 nan 0.000 0.420 275 V N 1.986 122.018 119.914 0.197 0.000 2.278 275 V HA -0.367 3.753 4.120 0.000 0.000 0.251 275 V C 2.171 178.382 176.094 0.195 0.000 1.062 275 V CA 2.501 64.938 62.300 0.229 0.000 1.038 275 V CB -0.972 30.933 31.823 0.137 0.000 0.646 275 V HN 0.882 nan 8.190 nan 0.000 0.447 276 A N -0.602 122.295 122.820 0.129 0.000 1.917 276 A HA -0.317 4.003 4.320 0.000 0.000 0.219 276 A C 2.219 179.885 177.584 0.137 0.000 1.182 276 A CA 2.302 54.410 52.037 0.119 0.000 0.633 276 A CB -0.543 18.506 19.000 0.080 0.000 0.819 276 A HN 0.661 nan 8.150 nan 0.000 0.448 277 E N -1.510 118.734 120.200 0.074 0.000 2.107 277 E HA -0.111 4.239 4.350 0.000 0.000 0.191 277 E C 1.616 178.175 176.600 -0.069 0.000 0.982 277 E CA 0.955 57.371 56.400 0.027 0.000 0.809 277 E CB -0.220 29.432 29.700 -0.080 0.000 0.756 277 E HN 0.686 nan 8.360 nan 0.000 0.459 278 F N 0.212 120.165 119.950 0.005 0.000 2.171 278 F HA -0.203 4.324 4.527 0.000 0.000 0.300 278 F C 2.200 178.077 175.800 0.128 0.000 1.090 278 F CA 0.742 58.756 58.000 0.023 0.000 1.293 278 F CB -0.483 38.513 39.000 -0.006 0.000 1.013 278 F HN -0.088 nan 8.300 nan 0.000 0.486 279 V N -0.990 119.097 119.914 0.288 0.000 2.358 279 V HA -0.313 3.807 4.120 0.000 0.000 0.246 279 V C 2.050 178.289 176.094 0.242 0.000 1.047 279 V CA 1.753 64.202 62.300 0.250 0.000 1.035 279 V CB -1.088 30.856 31.823 0.202 0.000 0.658 279 V HN 0.351 nan 8.190 nan 0.000 0.452 280 Y N 2.416 122.794 120.300 0.131 0.000 2.053 280 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 280 Y C 2.191 178.190 175.900 0.165 0.000 1.159 280 Y CA 2.311 60.485 58.100 0.122 0.000 1.125 280 Y CB -0.596 37.928 38.460 0.107 0.000 0.969 280 Y HN 0.362 nan 8.280 nan 0.000 0.492 281 I N -0.225 120.336 120.570 -0.016 0.000 2.916 281 I HA -0.111 4.059 4.170 0.000 0.000 0.267 281 I C 2.114 178.371 176.117 0.234 0.000 1.263 281 I CA 1.626 62.935 61.300 0.015 0.000 1.471 281 I CB -1.799 36.350 38.000 0.249 0.000 1.089 281 I HN 0.358 nan 8.210 nan 0.000 0.468 282 T N -3.069 111.604 114.554 0.198 0.000 3.160 282 T HA -0.036 4.314 4.350 0.000 0.000 0.257 282 T C 0.691 175.310 174.700 -0.134 0.000 1.147 282 T CA 0.317 62.450 62.100 0.055 0.000 1.064 282 T CB -0.661 68.306 68.868 0.166 0.000 0.949 282 T HN 0.402 nan 8.240 nan 0.000 0.526 283 D N 2.232 122.549 120.400 -0.139 0.000 2.746 283 D HA -0.129 4.511 4.640 0.000 0.000 0.236 283 D C -0.276 175.952 176.300 -0.119 0.000 1.129 283 D CA 1.203 55.101 54.000 -0.171 0.000 0.691 283 D CB -1.600 39.100 40.800 -0.167 0.000 1.077 283 D HN 0.671 nan 8.370 nan 0.000 0.432 284 D N -3.008 117.352 120.400 -0.066 0.000 3.012 284 D HA -0.209 4.431 4.640 0.000 0.000 0.222 284 D C 1.150 177.377 176.300 -0.123 0.000 1.167 284 D CA 1.460 55.438 54.000 -0.037 0.000 0.854 284 D CB -1.853 38.951 40.800 0.007 0.000 1.107 284 D HN 0.431 nan 8.370 nan 0.000 0.421 285 T N -1.519 112.869 114.554 -0.277 0.000 2.821 285 T HA -0.119 4.231 4.350 0.000 0.000 0.267 285 T C 0.725 175.127 174.700 -0.497 0.000 1.046 285 T CA 1.136 62.929 62.100 -0.511 0.000 1.139 285 T CB -0.007 68.336 68.868 -0.875 0.000 0.871 285 T HN 0.269 nan 8.240 nan 0.000 0.454 286 Y N 1.348 121.647 120.300 -0.002 0.000 2.485 286 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 286 Y C 0.659 176.576 175.900 0.029 0.000 0.998 286 Y CA -2.201 55.905 58.100 0.010 0.000 1.059 286 Y CB 0.799 39.265 38.460 0.009 0.000 1.234 286 Y HN -0.076 nan 8.280 nan 0.000 0.461 287 T N -1.965 112.701 114.554 0.187 0.000 2.904 287 T HA 0.186 4.536 4.350 0.000 0.000 0.290 287 T C 1.150 175.924 174.700 0.123 0.000 1.018 287 T CA -0.775 61.399 62.100 0.124 0.000 1.075 287 T CB 1.181 70.102 68.868 0.088 0.000 0.986 287 T HN 0.811 nan 8.240 nan 0.000 0.523 288 K N 1.132 121.595 120.400 0.105 0.000 2.160 288 K HA -0.187 4.133 4.320 0.000 0.000 0.206 288 K C 2.185 178.825 176.600 0.067 0.000 1.047 288 K CA 1.619 57.962 56.287 0.093 0.000 0.930 288 K CB -0.131 32.420 32.500 0.085 0.000 0.720 288 K HN 0.724 nan 8.250 nan 0.000 0.450 289 K N 0.215 120.651 120.400 0.059 0.000 2.103 289 K HA -0.134 4.186 4.320 0.000 0.000 0.204 289 K C 2.075 178.694 176.600 0.032 0.000 1.052 289 K CA 1.342 57.654 56.287 0.043 0.000 0.945 289 K CB 0.109 32.633 32.500 0.041 0.000 0.722 289 K HN 0.242 nan 8.250 nan 0.000 0.443 290 Q N -0.139 119.683 119.800 0.038 0.000 2.050 290 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 290 Q C 2.057 178.031 176.000 -0.042 0.000 0.980 290 Q CA 1.573 57.377 55.803 0.003 0.000 0.840 290 Q CB 0.049 28.802 28.738 0.025 0.000 0.898 290 Q HN 0.117 nan 8.270 nan 0.000 0.424 291 V N 1.053 120.958 119.914 -0.016 0.000 2.295 291 V HA -0.268 3.852 4.120 0.000 0.000 0.246 291 V C 2.141 178.208 176.094 -0.045 0.000 1.049 291 V CA 1.627 63.901 62.300 -0.043 0.000 1.024 291 V CB -0.436 31.402 31.823 0.026 0.000 0.648 291 V HN 0.351 nan 8.190 nan 0.000 0.447 292 L N -0.914 120.303 121.223 -0.009 0.000 2.109 292 L HA -0.085 4.255 4.340 0.000 0.000 0.207 292 L C 2.681 179.553 176.870 0.003 0.000 1.086 292 L CA 1.307 56.142 54.840 -0.008 0.000 0.760 292 L CB -0.501 41.563 42.059 0.008 0.000 0.910 292 L HN 0.185 nan 8.230 nan 0.000 0.437 293 R N -0.677 119.828 120.500 0.009 0.000 2.189 293 R HA -0.131 4.209 4.340 0.000 0.000 0.218 293 R C 2.103 178.400 176.300 -0.005 0.000 1.074 293 R CA 1.079 57.195 56.100 0.027 0.000 0.991 293 R CB -0.115 30.198 30.300 0.021 0.000 0.883 293 R HN 0.230 nan 8.270 nan 0.000 0.457 294 M N 0.715 120.279 119.600 -0.059 0.000 2.334 294 M HA -0.046 4.434 4.480 0.000 0.000 0.266 294 M C 1.802 178.026 176.300 -0.128 0.000 1.082 294 M CA 1.522 56.752 55.300 -0.117 0.000 1.141 294 M CB -0.004 32.481 32.600 -0.193 0.000 1.380 294 M HN -0.009 nan 8.290 nan 0.000 0.440 295 E N -0.666 119.474 120.200 -0.100 0.000 2.033 295 E HA -0.324 4.026 4.350 0.000 0.000 0.199 295 E C 2.055 178.622 176.600 -0.056 0.000 1.011 295 E CA 1.912 58.249 56.400 -0.105 0.000 0.815 295 E CB -0.527 29.122 29.700 -0.085 0.000 0.755 295 E HN 0.769 nan 8.360 nan 0.000 0.451 296 H N -0.535 118.464 119.070 -0.119 0.000 2.457 296 H HA -0.147 4.409 4.556 0.000 0.000 0.297 296 H C 2.293 177.557 175.328 -0.106 0.000 1.092 296 H CA 0.921 56.903 56.048 -0.109 0.000 1.309 296 H CB 0.211 29.941 29.762 -0.053 0.000 1.382 296 H HN 0.189 nan 8.280 nan 0.000 0.535 297 L N 0.301 121.499 121.223 -0.041 0.000 2.044 297 L HA -0.108 4.232 4.340 0.000 0.000 0.205 297 L C 2.307 179.183 176.870 0.011 0.000 1.075 297 L CA 1.059 55.870 54.840 -0.048 0.000 0.747 297 L CB -0.727 41.340 42.059 0.013 0.000 0.903 297 L HN 0.078 nan 8.230 nan 0.000 0.435 298 V N -0.047 119.842 119.914 -0.042 0.000 2.324 298 V HA -0.332 3.788 4.120 0.000 0.000 0.250 298 V C 2.641 178.654 176.094 -0.135 0.000 1.060 298 V CA 2.152 64.421 62.300 -0.052 0.000 1.042 298 V CB -0.645 31.017 31.823 -0.269 0.000 0.650 298 V HN 0.446 nan 8.190 nan 0.000 0.450 299 L N -0.762 120.301 121.223 -0.267 0.000 2.046 299 L HA -0.190 4.150 4.340 0.000 0.000 0.208 299 L C 2.635 179.262 176.870 -0.405 0.000 1.077 299 L CA 1.706 56.226 54.840 -0.534 0.000 0.747 299 L CB -0.569 41.001 42.059 -0.816 0.000 0.896 299 L HN 0.276 nan 8.230 nan 0.000 0.432 300 K N -0.461 119.804 120.400 -0.225 0.000 2.026 300 K HA -0.151 4.169 4.320 0.000 0.000 0.208 300 K C 2.015 178.563 176.600 -0.088 0.000 1.048 300 K CA 1.230 57.444 56.287 -0.121 0.000 0.929 300 K CB -0.229 32.188 32.500 -0.139 0.000 0.713 300 K HN 0.095 nan 8.250 nan 0.000 0.439 301 V N 1.507 121.380 119.914 -0.069 0.000 2.515 301 V HA -0.162 3.958 4.120 0.000 0.000 0.250 301 V C 1.804 177.850 176.094 -0.079 0.000 1.058 301 V CA 1.405 63.659 62.300 -0.076 0.000 1.064 301 V CB -0.218 31.565 31.823 -0.067 0.000 0.675 301 V HN 0.287 nan 8.190 nan 0.000 0.461 302 L N 0.578 121.752 121.223 -0.082 0.000 2.628 302 L HA 0.107 4.447 4.340 0.000 0.000 0.229 302 L C 1.368 178.195 176.870 -0.072 0.000 1.137 302 L CA 0.659 55.441 54.840 -0.098 0.000 0.909 302 L CB -0.701 41.256 42.059 -0.170 0.000 1.137 302 L HN 0.621 nan 8.230 nan 0.000 0.470 303 T N -3.466 111.064 114.554 -0.041 0.000 3.703 303 T HA -0.353 3.997 4.350 0.000 0.000 0.363 303 T C 0.509 175.326 174.700 0.196 0.000 0.761 303 T CA 0.904 63.046 62.100 0.070 0.000 1.855 303 T CB -2.524 66.379 68.868 0.059 0.000 1.827 303 T HN 0.424 nan 8.240 nan 0.000 0.732 304 F N -0.896 119.016 119.950 -0.063 0.000 2.914 304 F HA -0.178 4.349 4.527 0.000 0.000 0.304 304 F C 0.539 176.286 175.800 -0.089 0.000 0.712 304 F CA 1.238 59.196 58.000 -0.070 0.000 1.211 304 F CB -1.362 37.625 39.000 -0.023 0.000 1.515 304 F HN 0.539 nan 8.300 nan 0.000 0.350 305 D N 2.359 122.781 120.400 0.036 0.000 2.402 305 D HA 0.275 4.915 4.640 0.000 0.000 0.235 305 D C 1.110 177.333 176.300 -0.128 0.000 1.226 305 D CA 0.032 54.029 54.000 -0.005 0.000 0.918 305 D CB 0.670 41.473 40.800 0.004 0.000 1.043 305 D HN 0.360 nan 8.370 nan 0.000 0.506 306 L N 0.566 121.685 121.223 -0.173 0.000 2.781 306 L HA 0.166 4.506 4.340 0.000 0.000 0.245 306 L C 1.411 177.998 176.870 -0.472 0.000 1.118 306 L CA 0.054 54.641 54.840 -0.423 0.000 0.918 306 L CB 0.408 42.130 42.059 -0.561 0.000 1.246 306 L HN 0.198 nan 8.230 nan 0.000 0.526 307 A N 1.542 124.202 122.820 -0.268 0.000 3.074 307 A HA 0.540 4.860 4.320 0.000 0.000 0.251 307 A C 0.852 178.425 177.584 -0.019 0.000 1.695 307 A CA -0.126 51.854 52.037 -0.094 0.000 1.343 307 A CB -0.778 18.367 19.000 0.241 0.000 1.078 307 A HN 0.218 nan 8.150 nan 0.000 0.644 308 A N 1.734 124.532 122.820 -0.037 0.000 2.425 308 A HA 0.564 4.885 4.320 0.000 0.000 0.249 308 A C -2.419 175.149 177.584 -0.027 0.000 1.084 308 A CA -1.104 50.931 52.037 -0.005 0.000 0.781 308 A CB -0.146 18.881 19.000 0.046 0.000 1.019 308 A HN 0.439 nan 8.150 nan 0.000 0.490 309 P HA 0.370 nan 4.420 nan 0.000 0.275 309 P C -0.190 177.098 177.300 -0.020 0.000 1.228 309 P CA 0.020 63.061 63.100 -0.099 0.000 0.786 309 P CB 1.129 32.759 31.700 -0.118 0.000 0.927 310 T N -2.318 112.191 114.554 -0.074 0.000 2.906 310 T HA 0.242 4.593 4.350 0.000 0.000 0.295 310 T C 0.963 175.625 174.700 -0.064 0.000 1.061 310 T CA -0.754 61.318 62.100 -0.046 0.000 1.000 310 T CB 0.681 69.487 68.868 -0.102 0.000 1.103 310 T HN -0.033 nan 8.240 nan 0.000 0.486 311 V N 1.988 121.845 119.914 -0.095 0.000 2.511 311 V HA -0.238 3.882 4.120 0.000 0.000 0.257 311 V C 2.650 178.547 176.094 -0.327 0.000 1.088 311 V CA 2.646 64.856 62.300 -0.150 0.000 1.098 311 V CB -1.250 30.492 31.823 -0.134 0.000 0.674 311 V HN 1.019 nan 8.190 nan 0.000 0.470 312 N N -0.321 118.022 118.700 -0.595 0.000 2.300 312 N HA -0.140 4.600 4.740 0.000 0.000 0.179 312 N C 1.851 177.166 175.510 -0.324 0.000 1.016 312 N CA 1.139 53.904 53.050 -0.476 0.000 0.876 312 N CB -0.070 38.116 38.487 -0.502 0.000 0.979 312 N HN 0.591 nan 8.380 nan 0.000 0.432 313 Q N -1.245 118.366 119.800 -0.314 0.000 2.187 313 Q HA -0.000 4.340 4.340 0.000 0.000 0.199 313 Q C 1.223 176.967 176.000 -0.426 0.000 0.957 313 Q CA 0.988 56.589 55.803 -0.338 0.000 0.857 313 Q CB -0.054 28.457 28.738 -0.379 0.000 0.929 313 Q HN 0.386 nan 8.270 nan 0.000 0.453 314 F N 0.618 120.327 119.950 -0.403 0.000 2.128 314 F HA -0.135 4.392 4.527 0.000 0.000 0.295 314 F C 1.996 177.220 175.800 -0.961 0.000 1.100 314 F CA 0.892 58.519 58.000 -0.622 0.000 1.260 314 F CB -0.402 38.202 39.000 -0.659 0.000 1.009 314 F HN -0.013 nan 8.300 nan 0.000 0.476 315 L N -0.110 120.715 121.223 -0.664 0.000 1.997 315 L HA -0.311 4.029 4.340 0.000 0.000 0.216 315 L C 2.706 178.880 176.870 -1.160 0.000 1.074 315 L CA 2.191 56.483 54.840 -0.913 0.000 0.763 315 L CB -1.480 40.131 42.059 -0.746 0.000 0.890 315 L HN 0.320 nan 8.230 nan 0.000 0.434 316 T N -3.118 110.987 114.554 -0.749 0.000 2.822 316 T HA -0.277 4.073 4.350 0.000 0.000 0.270 316 T C 1.681 176.235 174.700 -0.243 0.000 1.064 316 T CA 1.496 63.341 62.100 -0.425 0.000 1.131 316 T CB -0.324 68.439 68.868 -0.174 0.000 0.858 316 T HN 0.456 nan 8.240 nan 0.000 0.483 317 Q N -0.566 119.084 119.800 -0.251 0.000 2.096 317 Q HA 0.000 4.340 4.340 0.000 0.000 0.197 317 Q C 2.147 178.124 176.000 -0.038 0.000 0.964 317 Q CA 0.973 56.745 55.803 -0.052 0.000 0.838 317 Q CB -0.202 28.579 28.738 0.071 0.000 0.906 317 Q HN 0.560 nan 8.270 nan 0.000 0.444 318 Y N -0.158 119.949 120.300 -0.322 0.000 2.224 318 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 318 Y C 2.006 177.665 175.900 -0.403 0.000 1.146 318 Y CA 0.299 58.088 58.100 -0.518 0.000 1.182 318 Y CB -0.627 37.407 38.460 -0.710 0.000 0.983 318 Y HN 0.097 nan 8.280 nan 0.000 0.524 319 F N -0.513 119.325 119.950 -0.187 0.000 2.408 319 F HA -0.126 4.401 4.527 0.000 0.000 0.300 319 F C 2.100 177.923 175.800 0.039 0.000 1.090 319 F CA 0.229 58.203 58.000 -0.044 0.000 1.427 319 F CB -1.386 37.632 39.000 0.030 0.000 1.070 319 F HN 0.072 nan 8.300 nan 0.000 0.549 320 L N -0.973 120.374 121.223 0.206 0.000 2.275 320 L HA -0.162 4.178 4.340 0.000 0.000 0.215 320 L C 0.966 178.023 176.870 0.311 0.000 1.119 320 L CA 1.060 56.023 54.840 0.205 0.000 0.790 320 L CB -0.652 41.486 42.059 0.132 0.000 0.919 320 L HN 0.233 nan 8.230 nan 0.000 0.443 321 H N -0.543 118.564 119.070 0.062 0.000 2.579 321 H HA 0.226 4.782 4.556 0.000 0.000 0.289 321 H C 0.184 175.576 175.328 0.106 0.000 1.270 321 H CA -0.412 55.663 56.048 0.044 0.000 1.060 321 H CB 0.443 30.202 29.762 -0.005 0.000 1.554 321 H HN 0.356 nan 8.280 nan 0.000 0.515 322 Q N 0.501 120.437 119.800 0.227 0.000 2.180 322 Q HA 0.139 4.479 4.340 0.000 0.000 0.241 322 Q C 0.749 176.807 176.000 0.097 0.000 0.970 322 Q CA -0.582 55.337 55.803 0.192 0.000 0.919 322 Q CB 1.307 30.153 28.738 0.180 0.000 1.222 322 Q HN 0.456 nan 8.270 nan 0.000 0.482 323 Q N 0.659 120.499 119.800 0.067 0.000 2.387 323 Q HA 0.066 4.406 4.340 0.000 0.000 0.211 323 Q C -1.564 174.445 176.000 0.014 0.000 0.952 323 Q CA -0.508 55.313 55.803 0.029 0.000 0.957 323 Q CB -0.244 28.502 28.738 0.013 0.000 1.002 323 Q HN 0.423 nan 8.270 nan 0.000 0.502 324 P HA 0.031 nan 4.420 nan 0.000 0.317 324 P C -0.723 176.596 177.300 0.032 0.000 1.316 324 P CA -0.313 62.805 63.100 0.030 0.000 0.744 324 P CB 0.201 31.912 31.700 0.019 0.000 1.521 325 A N 0.803 123.643 122.820 0.033 0.000 2.567 325 A HA 0.135 4.455 4.320 0.000 0.000 0.240 325 A C 0.068 177.648 177.584 -0.006 0.000 1.053 325 A CA 0.407 52.457 52.037 0.023 0.000 0.755 325 A CB -0.919 18.097 19.000 0.027 0.000 0.978 325 A HN 0.445 nan 8.150 nan 0.000 0.507 326 N N 1.428 120.107 118.700 -0.035 0.000 2.533 326 N HA 0.167 4.907 4.740 0.000 0.000 0.289 326 N C -0.112 175.324 175.510 -0.123 0.000 1.103 326 N CA -0.208 52.804 53.050 -0.063 0.000 0.877 326 N CB 1.601 40.055 38.487 -0.054 0.000 1.419 326 N HN 0.829 nan 8.380 nan 0.000 0.517 327 C N 1.782 120.998 119.300 -0.141 0.000 2.454 327 C HA 0.299 4.759 4.460 0.000 0.000 0.321 327 C C 1.259 176.001 174.990 -0.413 0.000 1.299 327 C CA -0.395 58.493 59.018 -0.218 0.000 1.683 327 C CB -1.337 26.339 27.740 -0.106 0.000 1.772 327 C HN 0.575 nan 8.230 nan 0.000 0.596 328 K N 0.395 120.604 120.400 -0.319 0.000 2.244 328 K HA 0.118 4.438 4.320 0.000 0.000 0.200 328 K C 1.935 178.436 176.600 -0.164 0.000 1.052 328 K CA 0.707 56.816 56.287 -0.296 0.000 0.980 328 K CB 0.040 32.434 32.500 -0.176 0.000 0.838 328 K HN 0.375 nan 8.250 nan 0.000 0.481 329 V N 2.312 122.138 119.914 -0.147 0.000 2.237 329 V HA -0.255 3.865 4.120 0.000 0.000 0.245 329 V C 1.977 177.998 176.094 -0.121 0.000 1.046 329 V CA 1.829 64.066 62.300 -0.106 0.000 1.007 329 V CB -0.528 31.231 31.823 -0.106 0.000 0.638 329 V HN 0.295 nan 8.190 nan 0.000 0.445 330 E N 0.604 120.608 120.200 -0.327 0.000 2.068 330 E HA -0.289 4.061 4.350 0.000 0.000 0.207 330 E C 2.372 178.966 176.600 -0.011 0.000 1.032 330 E CA 2.086 58.142 56.400 -0.574 0.000 0.839 330 E CB -0.411 28.879 29.700 -0.682 0.000 0.758 330 E HN 0.540 nan 8.360 nan 0.000 0.457 331 S N 0.826 116.554 115.700 0.046 0.000 2.374 331 S HA -0.194 4.276 4.470 0.000 0.000 0.227 331 S C 1.919 176.624 174.600 0.174 0.000 1.037 331 S CA 1.151 59.497 58.200 0.243 0.000 1.024 331 S CB -0.290 63.071 63.200 0.268 0.000 0.861 331 S HN 0.159 nan 8.310 nan 0.000 0.456 332 L N 1.567 122.834 121.223 0.074 0.000 2.141 332 L HA 0.114 4.454 4.340 0.000 0.000 0.209 332 L C 2.276 179.205 176.870 0.098 0.000 1.094 332 L CA 1.545 56.409 54.840 0.040 0.000 0.763 332 L CB -0.979 41.091 42.059 0.019 0.000 0.908 332 L HN 0.238 nan 8.230 nan 0.000 0.437 333 A N -0.961 121.975 122.820 0.193 0.000 1.930 333 A HA -0.175 4.145 4.320 0.000 0.000 0.217 333 A C 2.218 179.939 177.584 0.229 0.000 1.175 333 A CA 1.773 53.988 52.037 0.296 0.000 0.627 333 A CB -0.473 18.904 19.000 0.628 0.000 0.815 333 A HN 0.416 nan 8.150 nan 0.000 0.443 334 M N -1.502 118.264 119.600 0.277 0.000 2.115 334 M HA -0.143 4.337 4.480 0.000 0.000 0.258 334 M C 2.128 178.415 176.300 -0.022 0.000 1.071 334 M CA 1.702 57.139 55.300 0.230 0.000 1.100 334 M CB -1.402 31.439 32.600 0.401 0.000 1.292 334 M HN 0.548 nan 8.290 nan 0.000 0.415 335 F N 1.201 120.792 119.950 -0.598 0.000 2.032 335 F HA -0.304 4.223 4.527 0.000 0.000 0.297 335 F C 2.183 177.707 175.800 -0.461 0.000 1.125 335 F CA 1.955 59.376 58.000 -0.966 0.000 1.202 335 F CB -0.805 37.574 39.000 -1.035 0.000 0.958 335 F HN 0.064 nan 8.300 nan 0.000 0.491 336 L N 0.009 121.001 121.223 -0.384 0.000 1.970 336 L HA -0.211 4.129 4.340 0.000 0.000 0.212 336 L C 2.866 179.494 176.870 -0.404 0.000 1.071 336 L CA 1.651 56.200 54.840 -0.485 0.000 0.751 336 L CB -1.696 40.214 42.059 -0.249 0.000 0.889 336 L HN 0.402 nan 8.230 nan 0.000 0.432 337 G N -0.917 107.763 108.800 -0.201 0.000 2.475 337 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 337 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 337 G C 1.485 176.321 174.900 -0.107 0.000 1.125 337 G CA 1.011 46.039 45.100 -0.120 0.000 0.755 337 G HN 0.452 nan 8.290 nan 0.000 0.565 338 E N -0.258 119.848 120.200 -0.156 0.000 2.107 338 E HA 0.042 4.392 4.350 0.000 0.000 0.191 338 E C 2.503 178.920 176.600 -0.306 0.000 0.982 338 E CA 0.143 56.419 56.400 -0.206 0.000 0.809 338 E CB -0.148 29.472 29.700 -0.133 0.000 0.756 338 E HN 0.443 nan 8.360 nan 0.000 0.459 339 L N 0.874 121.817 121.223 -0.466 0.000 2.191 339 L HA -0.176 4.164 4.340 0.000 0.000 0.212 339 L C 2.654 179.310 176.870 -0.356 0.000 1.103 339 L CA 1.212 55.792 54.840 -0.433 0.000 0.769 339 L CB -0.576 41.123 42.059 -0.600 0.000 0.908 339 L HN 0.254 nan 8.230 nan 0.000 0.438 340 S N 0.593 115.982 115.700 -0.519 0.000 2.368 340 S HA -0.189 4.281 4.470 0.000 0.000 0.225 340 S C 1.916 176.387 174.600 -0.215 0.000 1.030 340 S CA 1.011 58.760 58.200 -0.751 0.000 0.999 340 S CB -0.813 61.855 63.200 -0.888 0.000 0.844 340 S HN 0.410 nan 8.310 nan 0.000 0.459 341 L N 1.084 122.216 121.223 -0.151 0.000 2.187 341 L HA -0.063 4.277 4.340 0.000 0.000 0.213 341 L C 2.478 179.358 176.870 0.017 0.000 1.100 341 L CA 0.878 55.685 54.840 -0.056 0.000 0.765 341 L CB -0.867 41.110 42.059 -0.136 0.000 0.904 341 L HN 0.308 nan 8.230 nan 0.000 0.437 342 I N -0.836 119.747 120.570 0.022 0.000 2.394 342 I HA -0.121 4.049 4.170 0.000 0.000 0.251 342 I C 0.261 176.474 176.117 0.159 0.000 1.136 342 I CA 1.165 62.524 61.300 0.098 0.000 1.425 342 I CB -0.654 37.434 38.000 0.147 0.000 1.079 342 I HN 0.236 nan 8.210 nan 0.000 0.425 343 D N 1.160 121.686 120.400 0.210 0.000 2.461 343 D HA 0.385 5.025 4.640 0.000 0.000 0.240 343 D C 0.993 177.415 176.300 0.202 0.000 1.094 343 D CA -0.013 54.125 54.000 0.230 0.000 0.868 343 D CB 2.224 43.193 40.800 0.282 0.000 1.062 343 D HN -0.014 nan 8.370 nan 0.000 0.530 344 A N 2.397 125.272 122.820 0.092 0.000 1.930 344 A HA -0.134 4.186 4.320 0.000 0.000 0.217 344 A C 1.033 178.598 177.584 -0.032 0.000 1.175 344 A CA 1.056 53.108 52.037 0.025 0.000 0.627 344 A CB 0.083 19.039 19.000 -0.074 0.000 0.815 344 A HN 0.374 nan 8.150 nan 0.000 0.443 345 D N -0.528 119.840 120.400 -0.053 0.000 2.428 345 D HA 0.387 5.027 4.640 0.000 0.000 0.221 345 D C -2.188 174.012 176.300 -0.167 0.000 1.123 345 D CA -1.922 52.012 54.000 -0.110 0.000 0.869 345 D CB 1.316 42.061 40.800 -0.091 0.000 1.032 345 D HN 0.150 nan 8.370 nan 0.000 0.506 346 P HA 0.130 nan 4.420 nan 0.000 0.290 346 P C 0.284 177.426 177.300 -0.263 0.000 1.447 346 P CA -0.127 62.784 63.100 -0.315 0.000 1.127 346 P CB 0.057 31.562 31.700 -0.325 0.000 1.555 347 Y N -0.305 120.035 120.300 0.066 0.000 2.509 347 Y HA -0.001 4.549 4.550 0.000 0.000 0.293 347 Y C 1.934 177.886 175.900 0.087 0.000 1.133 347 Y CA 0.440 58.625 58.100 0.141 0.000 1.283 347 Y CB -0.742 37.779 38.460 0.102 0.000 1.001 347 Y HN -0.127 nan 8.280 nan 0.000 0.555 348 L N 0.342 121.631 121.223 0.109 0.000 2.549 348 L HA -0.149 4.191 4.340 0.000 0.000 0.230 348 L C 1.644 178.501 176.870 -0.022 0.000 1.162 348 L CA 1.370 56.243 54.840 0.055 0.000 0.834 348 L CB -0.693 41.371 42.059 0.008 0.000 0.947 348 L HN 0.174 nan 8.230 nan 0.000 0.452 349 K N -2.036 118.276 120.400 -0.147 0.000 2.400 349 K HA 0.032 4.352 4.320 0.000 0.000 0.194 349 K C -0.355 176.026 176.600 -0.365 0.000 1.033 349 K CA 0.236 56.326 56.287 -0.329 0.000 1.021 349 K CB 0.210 32.364 32.500 -0.577 0.000 0.808 349 K HN 0.089 nan 8.250 nan 0.000 0.505 350 Y N 0.805 121.116 120.300 0.019 0.000 2.387 350 Y HA 0.298 4.848 4.550 0.000 0.000 0.336 350 Y C 0.383 176.285 175.900 0.004 0.000 1.067 350 Y CA -1.192 56.911 58.100 0.005 0.000 1.114 350 Y CB 0.912 39.383 38.460 0.018 0.000 1.208 350 Y HN -0.206 nan 8.280 nan 0.000 0.458 351 L N 4.717 126.022 121.223 0.137 0.000 2.461 351 L HA 0.117 4.457 4.340 0.000 0.000 0.272 351 L C -1.416 175.452 176.870 -0.003 0.000 1.197 351 L CA -1.487 53.386 54.840 0.056 0.000 0.836 351 L CB 0.586 42.662 42.059 0.028 0.000 1.105 351 L HN 0.487 nan 8.230 nan 0.000 0.477 352 P HA -0.169 nan 4.420 nan 0.000 0.220 352 P C 1.366 178.495 177.300 -0.284 0.000 1.144 352 P CA 1.170 64.254 63.100 -0.028 0.000 0.800 352 P CB 0.158 31.946 31.700 0.147 0.000 0.772 353 S N -2.188 113.131 115.700 -0.634 0.000 2.436 353 S HA -0.034 4.436 4.470 0.000 0.000 0.228 353 S C 1.886 176.224 174.600 -0.438 0.000 1.014 353 S CA 0.668 58.328 58.200 -0.901 0.000 0.950 353 S CB -1.358 61.246 63.200 -0.995 0.000 0.784 353 S HN -0.032 nan 8.310 nan 0.000 0.504 354 V N 1.960 121.634 119.914 -0.400 0.000 2.346 354 V HA 0.042 4.162 4.120 0.000 0.000 0.244 354 V C 2.406 178.266 176.094 -0.390 0.000 1.037 354 V CA 1.321 63.300 62.300 -0.535 0.000 1.029 354 V CB -0.554 31.099 31.823 -0.284 0.000 0.663 354 V HN 0.454 nan 8.190 nan 0.000 0.454 355 I N 0.731 121.162 120.570 -0.231 0.000 2.208 355 I HA -0.254 3.916 4.170 0.000 0.000 0.245 355 I C 2.604 178.643 176.117 -0.129 0.000 1.097 355 I CA 1.596 62.785 61.300 -0.185 0.000 1.363 355 I CB -0.549 37.392 38.000 -0.098 0.000 1.051 355 I HN 0.305 nan 8.210 nan 0.000 0.413 356 A N 0.781 123.548 122.820 -0.089 0.000 2.070 356 A HA -0.082 4.238 4.320 0.000 0.000 0.220 356 A C 2.309 180.080 177.584 0.311 0.000 1.159 356 A CA 1.694 53.760 52.037 0.048 0.000 0.656 356 A CB -1.131 17.798 19.000 -0.118 0.000 0.800 356 A HN 0.491 nan 8.150 nan 0.000 0.453 357 G N -0.459 108.381 108.800 0.067 0.000 2.496 357 G HA2 0.080 4.040 3.960 0.000 0.000 0.214 357 G HA3 0.080 4.040 3.960 0.000 0.000 0.214 357 G C 1.801 176.628 174.900 -0.122 0.000 1.234 357 G CA 1.188 46.149 45.100 -0.233 0.000 0.807 357 G HN 0.778 nan 8.290 nan 0.000 0.543 358 A N 1.000 123.679 122.820 -0.234 0.000 1.958 358 A HA 0.092 4.412 4.320 0.000 0.000 0.221 358 A C 2.696 180.294 177.584 0.024 0.000 1.178 358 A CA 2.664 54.614 52.037 -0.146 0.000 0.642 358 A CB -0.689 18.177 19.000 -0.222 0.000 0.816 358 A HN 0.916 nan 8.150 nan 0.000 0.453 359 A N -2.131 120.724 122.820 0.058 0.000 2.021 359 A HA 0.219 4.539 4.320 0.000 0.000 0.216 359 A C 1.900 179.655 177.584 0.287 0.000 1.163 359 A CA 1.200 53.303 52.037 0.110 0.000 0.676 359 A CB -0.473 18.555 19.000 0.048 0.000 0.818 359 A HN 0.586 nan 8.150 nan 0.000 0.453 360 F N 0.183 120.282 119.950 0.248 0.000 2.118 360 F HA -0.012 4.515 4.527 0.000 0.000 0.293 360 F C 2.114 178.122 175.800 0.346 0.000 1.102 360 F CA 1.690 59.923 58.000 0.389 0.000 1.247 360 F CB -0.927 38.427 39.000 0.591 0.000 1.017 360 F HN 0.475 nan 8.300 nan 0.000 0.475 361 H N 0.016 119.191 119.070 0.175 0.000 2.252 361 H HA -0.248 4.308 4.556 0.000 0.000 0.292 361 H C 2.055 177.404 175.328 0.035 0.000 1.082 361 H CA 2.654 58.736 56.048 0.058 0.000 1.229 361 H CB -0.755 29.050 29.762 0.071 0.000 1.353 361 H HN 0.269 nan 8.280 nan 0.000 0.488 362 L N 0.086 121.433 121.223 0.207 0.000 2.549 362 L HA 0.013 4.353 4.340 0.000 0.000 0.230 362 L C 2.000 178.970 176.870 0.167 0.000 1.162 362 L CA 1.405 56.371 54.840 0.210 0.000 0.834 362 L CB -0.607 41.596 42.059 0.239 0.000 0.947 362 L HN 0.510 nan 8.230 nan 0.000 0.452 363 A N -1.733 121.133 122.820 0.078 0.000 1.973 363 A HA 0.068 4.388 4.320 0.000 0.000 0.210 363 A C 1.962 179.531 177.584 -0.024 0.000 1.200 363 A CA 0.615 52.688 52.037 0.060 0.000 0.707 363 A CB -0.504 18.547 19.000 0.084 0.000 0.862 363 A HN 0.313 nan 8.150 nan 0.000 0.461 364 L N -1.275 119.848 121.223 -0.165 0.000 2.017 364 L HA -0.114 4.226 4.340 0.000 0.000 0.208 364 L C 2.263 179.058 176.870 -0.125 0.000 1.073 364 L CA 2.104 56.809 54.840 -0.226 0.000 0.745 364 L CB -0.923 40.883 42.059 -0.423 0.000 0.894 364 L HN 0.551 nan 8.230 nan 0.000 0.432 365 Y N -0.049 120.090 120.300 -0.268 0.000 2.128 365 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 365 Y C 2.462 178.323 175.900 -0.066 0.000 1.154 365 Y CA 2.472 60.464 58.100 -0.181 0.000 1.149 365 Y CB -0.575 37.753 38.460 -0.220 0.000 0.976 365 Y HN 0.220 nan 8.280 nan 0.000 0.505 366 T N -0.652 113.974 114.554 0.121 0.000 2.788 366 T HA -0.168 4.182 4.350 0.000 0.000 0.268 366 T C 1.925 176.618 174.700 -0.012 0.000 1.044 366 T CA 1.640 63.794 62.100 0.090 0.000 1.139 366 T CB -0.671 68.328 68.868 0.219 0.000 0.867 366 T HN 0.193 nan 8.240 nan 0.000 0.454 367 V N 1.692 121.587 119.914 -0.031 0.000 2.283 367 V HA -0.028 4.092 4.120 0.000 0.000 0.239 367 V C 2.651 178.692 176.094 -0.087 0.000 1.035 367 V CA 1.875 64.143 62.300 -0.052 0.000 1.018 367 V CB -0.791 31.000 31.823 -0.052 0.000 0.658 367 V HN 0.638 nan 8.190 nan 0.000 0.459 368 T N -2.487 112.004 114.554 -0.105 0.000 3.134 368 T HA 0.354 4.704 4.350 0.000 0.000 0.260 368 T C 1.468 176.081 174.700 -0.144 0.000 1.027 368 T CA 0.721 62.757 62.100 -0.107 0.000 0.913 368 T CB 0.419 69.236 68.868 -0.084 0.000 1.046 368 T HN 0.950 nan 8.240 nan 0.000 0.553 369 G N 1.181 109.843 108.800 -0.230 0.000 2.216 369 G HA2 -0.292 3.668 3.960 0.000 0.000 0.269 369 G HA3 -0.292 3.668 3.960 0.000 0.000 0.269 369 G C 0.253 175.040 174.900 -0.189 0.000 0.981 369 G CA 0.497 45.382 45.100 -0.358 0.000 0.658 369 G HN 0.626 nan 8.290 nan 0.000 0.539 370 Q N 0.083 119.819 119.800 -0.108 0.000 2.407 370 Q HA 0.678 5.018 4.340 0.000 0.000 0.214 370 Q C 0.329 176.314 176.000 -0.024 0.000 1.043 370 Q CA 0.236 56.011 55.803 -0.046 0.000 0.983 370 Q CB 1.135 29.835 28.738 -0.064 0.000 1.211 370 Q HN 0.360 nan 8.270 nan 0.000 0.564 371 S N -0.234 115.474 115.700 0.013 0.000 2.569 371 S HA 0.228 4.698 4.470 0.000 0.000 0.280 371 S C -1.063 173.652 174.600 0.192 0.000 1.111 371 S CA -0.804 57.453 58.200 0.096 0.000 0.887 371 S CB 1.022 64.373 63.200 0.251 0.000 1.095 371 S HN 0.648 nan 8.310 nan 0.000 0.476 372 W N 4.847 126.294 121.300 0.245 0.000 2.643 372 W HA -0.029 4.631 4.660 -0.000 0.000 0.377 372 W C -2.759 173.851 176.519 0.152 0.000 1.101 372 W CA -0.427 57.047 57.345 0.214 0.000 1.145 372 W CB -0.467 29.142 29.460 0.248 0.000 1.207 372 W HN 0.335 nan 8.180 nan 0.000 0.596 373 P HA -0.085 nan 4.420 nan 0.000 0.270 373 P C 0.563 177.659 177.300 -0.340 0.000 1.223 373 P CA 0.360 63.316 63.100 -0.240 0.000 0.785 373 P CB 0.707 32.333 31.700 -0.122 0.000 0.923 374 E N 1.145 121.259 120.200 -0.143 0.000 2.150 374 E HA -0.155 4.195 4.350 0.000 0.000 0.193 374 E C 1.623 178.169 176.600 -0.090 0.000 0.985 374 E CA 1.808 58.155 56.400 -0.088 0.000 0.814 374 E CB -0.662 29.017 29.700 -0.033 0.000 0.752 374 E HN 0.428 nan 8.360 nan 0.000 0.466 375 S N 0.035 115.684 115.700 -0.085 0.000 2.370 375 S HA -0.172 4.298 4.470 0.000 0.000 0.226 375 S C 2.052 176.685 174.600 0.056 0.000 1.033 375 S CA 1.195 59.372 58.200 -0.040 0.000 1.011 375 S CB -0.487 62.657 63.200 -0.094 0.000 0.852 375 S HN 0.291 nan 8.310 nan 0.000 0.457 376 L N 0.437 121.572 121.223 -0.148 0.000 2.240 376 L HA 0.183 4.523 4.340 0.000 0.000 0.211 376 L C 2.305 179.023 176.870 -0.254 0.000 1.106 376 L CA 0.569 55.166 54.840 -0.405 0.000 0.793 376 L CB -0.378 40.980 42.059 -1.169 0.000 0.927 376 L HN 0.286 nan 8.230 nan 0.000 0.446 377 I N -0.599 119.854 120.570 -0.195 0.000 2.286 377 I HA -0.281 3.889 4.170 0.000 0.000 0.248 377 I C 2.600 178.774 176.117 0.095 0.000 1.115 377 I CA 1.217 62.587 61.300 0.117 0.000 1.392 377 I CB -0.229 37.838 38.000 0.111 0.000 1.065 377 I HN 0.166 nan 8.210 nan 0.000 0.418 378 R N 0.449 120.969 120.500 0.033 0.000 2.115 378 R HA -0.138 4.202 4.340 0.000 0.000 0.226 378 R C 2.315 178.629 176.300 0.023 0.000 1.100 378 R CA 1.044 57.161 56.100 0.029 0.000 0.980 378 R CB -0.093 30.217 30.300 0.017 0.000 0.875 378 R HN 0.288 nan 8.270 nan 0.000 0.445 379 K N 0.081 120.494 120.400 0.021 0.000 2.021 379 K HA -0.087 4.233 4.320 0.000 0.000 0.205 379 K C 1.952 178.498 176.600 -0.090 0.000 1.047 379 K CA 1.813 58.076 56.287 -0.040 0.000 0.943 379 K CB 0.053 32.535 32.500 -0.029 0.000 0.725 379 K HN 0.191 nan 8.250 nan 0.000 0.439 380 T N -3.239 111.322 114.554 0.013 0.000 3.035 380 T HA 0.133 4.483 4.350 0.000 0.000 0.259 380 T C 1.304 175.901 174.700 -0.172 0.000 1.078 380 T CA 0.734 62.880 62.100 0.076 0.000 1.132 380 T CB 0.034 69.179 68.868 0.462 0.000 0.900 380 T HN 0.420 nan 8.240 nan 0.000 0.480 381 G N 0.763 109.537 108.800 -0.044 0.000 2.176 381 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 381 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 381 G C -0.337 174.504 174.900 -0.100 0.000 1.024 381 G CA 0.180 45.233 45.100 -0.077 0.000 0.755 381 G HN 0.629 nan 8.290 nan 0.000 0.507 382 Y N 1.053 121.458 120.300 0.174 0.000 2.328 382 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 382 Y C 1.138 177.123 175.900 0.141 0.000 1.008 382 Y CA -0.380 57.767 58.100 0.079 0.000 1.129 382 Y CB 1.583 39.998 38.460 -0.076 0.000 1.185 382 Y HN 0.332 nan 8.280 nan 0.000 0.476 383 T N -0.580 114.093 114.554 0.197 0.000 2.944 383 T HA 0.396 4.746 4.350 0.000 0.000 0.284 383 T C 0.871 175.539 174.700 -0.053 0.000 1.010 383 T CA -0.790 61.386 62.100 0.126 0.000 1.025 383 T CB 0.904 69.828 68.868 0.093 0.000 1.079 383 T HN 0.556 nan 8.240 nan 0.000 0.516 384 L N 0.204 121.385 121.223 -0.070 0.000 2.275 384 L HA 0.065 4.405 4.340 0.000 0.000 0.215 384 L C 2.885 179.666 176.870 -0.148 0.000 1.119 384 L CA 1.208 55.928 54.840 -0.200 0.000 0.790 384 L CB -0.666 41.280 42.059 -0.188 0.000 0.919 384 L HN 0.834 nan 8.230 nan 0.000 0.443 385 E N -0.062 120.097 120.200 -0.068 0.000 2.110 385 E HA -0.212 4.138 4.350 0.000 0.000 0.193 385 E C 2.305 178.879 176.600 -0.044 0.000 0.988 385 E CA 1.474 57.846 56.400 -0.046 0.000 0.804 385 E CB 0.123 29.816 29.700 -0.011 0.000 0.745 385 E HN 0.589 nan 8.360 nan 0.000 0.458 386 S N 0.218 115.901 115.700 -0.028 0.000 2.362 386 S HA -0.065 4.405 4.470 0.000 0.000 0.221 386 S C 1.959 176.509 174.600 -0.083 0.000 1.032 386 S CA 0.477 58.678 58.200 0.002 0.000 0.973 386 S CB -0.479 62.790 63.200 0.114 0.000 0.849 386 S HN 0.233 nan 8.310 nan 0.000 0.465 387 L N 1.530 122.626 121.223 -0.211 0.000 2.549 387 L HA 0.105 4.445 4.340 0.000 0.000 0.229 387 L C 2.572 179.271 176.870 -0.284 0.000 1.158 387 L CA 0.748 55.375 54.840 -0.355 0.000 0.842 387 L CB -0.518 41.203 42.059 -0.563 0.000 0.952 387 L HN 0.362 nan 8.230 nan 0.000 0.452 388 K N 1.119 121.401 120.400 -0.196 0.000 2.009 388 K HA -0.159 4.161 4.320 0.000 0.000 0.210 388 K C -0.478 176.044 176.600 -0.130 0.000 1.049 388 K CA 1.521 57.706 56.287 -0.169 0.000 0.929 388 K CB -0.692 31.736 32.500 -0.121 0.000 0.714 388 K HN 0.177 nan 8.250 nan 0.000 0.440 389 P HA -0.105 nan 4.420 nan 0.000 0.220 389 P C 1.275 178.555 177.300 -0.033 0.000 1.148 389 P CA 0.858 63.964 63.100 0.009 0.000 0.803 389 P CB -0.038 31.732 31.700 0.116 0.000 0.782 390 C N -1.726 117.420 119.300 -0.258 0.000 2.485 390 C HA 0.103 4.563 4.460 0.000 0.000 0.277 390 C C 2.434 177.235 174.990 -0.315 0.000 1.376 390 C CA 0.152 58.778 59.018 -0.653 0.000 1.759 390 C CB -1.956 25.128 27.740 -1.093 0.000 1.970 390 C HN 0.057 nan 8.230 nan 0.000 0.509 391 L N 0.319 121.399 121.223 -0.238 0.000 2.109 391 L HA -0.069 4.271 4.340 0.000 0.000 0.207 391 L C 2.647 179.483 176.870 -0.057 0.000 1.086 391 L CA 1.484 56.231 54.840 -0.155 0.000 0.760 391 L CB -0.496 41.427 42.059 -0.227 0.000 0.910 391 L HN 0.243 nan 8.230 nan 0.000 0.437 392 M N -0.866 118.696 119.600 -0.063 0.000 2.086 392 M HA -0.220 4.260 4.480 0.000 0.000 0.261 392 M C 1.951 178.291 176.300 0.067 0.000 1.067 392 M CA 1.649 56.950 55.300 0.001 0.000 1.116 392 M CB -1.124 31.465 32.600 -0.017 0.000 1.348 392 M HN 0.214 nan 8.290 nan 0.000 0.407 393 D N 0.156 120.575 120.400 0.033 0.000 2.117 393 D HA -0.129 4.511 4.640 0.000 0.000 0.197 393 D C 2.097 178.492 176.300 0.158 0.000 0.987 393 D CA 1.010 55.038 54.000 0.046 0.000 0.829 393 D CB -0.226 40.556 40.800 -0.030 0.000 0.961 393 D HN 0.188 nan 8.370 nan 0.000 0.460 394 L N 0.171 121.501 121.223 0.179 0.000 2.027 394 L HA -0.131 4.209 4.340 0.000 0.000 0.206 394 L C 2.264 179.252 176.870 0.196 0.000 1.074 394 L CA 1.633 56.580 54.840 0.178 0.000 0.745 394 L CB -0.616 41.478 42.059 0.059 0.000 0.898 394 L HN 0.051 nan 8.230 nan 0.000 0.433 395 H N -0.678 118.453 119.070 0.102 0.000 2.251 395 H HA -0.291 4.265 4.556 0.000 0.000 0.294 395 H C 2.301 177.691 175.328 0.103 0.000 1.078 395 H CA 2.498 58.619 56.048 0.121 0.000 1.246 395 H CB -0.215 29.576 29.762 0.048 0.000 1.358 395 H HN 0.440 nan 8.280 nan 0.000 0.488 396 Q N -0.524 119.351 119.800 0.124 0.000 2.096 396 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 396 Q C 2.298 178.305 176.000 0.013 0.000 0.993 396 Q CA 2.832 58.655 55.803 0.034 0.000 0.862 396 Q CB -0.690 28.081 28.738 0.055 0.000 0.915 396 Q HN 0.519 nan 8.270 nan 0.000 0.416 397 T N -0.193 114.401 114.554 0.067 0.000 2.821 397 T HA -0.127 4.223 4.350 0.000 0.000 0.267 397 T C 1.184 175.926 174.700 0.071 0.000 1.046 397 T CA 1.102 63.232 62.100 0.050 0.000 1.139 397 T CB -0.495 68.453 68.868 0.133 0.000 0.871 397 T HN 0.401 nan 8.240 nan 0.000 0.454 398 Y N 1.836 122.104 120.300 -0.053 0.000 2.145 398 Y HA -0.002 4.548 4.550 0.000 0.000 0.286 398 Y C 1.989 177.868 175.900 -0.035 0.000 1.145 398 Y CA 0.707 58.794 58.100 -0.023 0.000 1.148 398 Y CB -0.926 37.534 38.460 0.000 0.000 0.981 398 Y HN 0.167 nan 8.280 nan 0.000 0.507 399 L N -0.123 121.067 121.223 -0.055 0.000 2.042 399 L HA -0.251 4.089 4.340 0.000 0.000 0.210 399 L C 2.416 179.251 176.870 -0.059 0.000 1.076 399 L CA 1.823 56.558 54.840 -0.175 0.000 0.749 399 L CB -0.399 41.522 42.059 -0.230 0.000 0.893 399 L HN 0.053 nan 8.230 nan 0.000 0.432 400 K N -0.811 119.579 120.400 -0.016 0.000 2.379 400 K HA 0.097 4.417 4.320 0.000 0.000 0.194 400 K C 2.119 178.741 176.600 0.036 0.000 1.031 400 K CA 0.524 56.811 56.287 0.000 0.000 1.037 400 K CB 0.127 32.617 32.500 -0.016 0.000 0.824 400 K HN 0.218 nan 8.250 nan 0.000 0.516 401 A N 2.654 125.515 122.820 0.069 0.000 1.909 401 A HA -0.217 4.103 4.320 0.000 0.000 0.221 401 A C -0.772 176.915 177.584 0.172 0.000 1.223 401 A CA 1.769 53.885 52.037 0.132 0.000 0.658 401 A CB -1.782 17.371 19.000 0.255 0.000 0.831 401 A HN 0.143 nan 8.150 nan 0.000 0.462 402 P HA -0.246 nan 4.420 nan 0.000 0.227 402 P C 0.983 178.351 177.300 0.113 0.000 1.141 402 P CA 2.275 65.444 63.100 0.115 0.000 0.964 402 P CB -0.182 31.558 31.700 0.067 0.000 0.784 403 Q N -1.901 117.963 119.800 0.107 0.000 2.211 403 Q HA 0.075 4.415 4.340 0.000 0.000 0.301 403 Q C -0.362 175.736 176.000 0.163 0.000 0.884 403 Q CA -0.403 55.466 55.803 0.110 0.000 1.115 403 Q CB -0.883 27.899 28.738 0.074 0.000 1.217 403 Q HN 0.295 nan 8.270 nan 0.000 0.451 404 H N 1.281 120.387 119.070 0.059 0.000 2.848 404 H HA 0.340 4.896 4.556 0.000 0.000 0.341 404 H C 1.118 176.476 175.328 0.051 0.000 1.060 404 H CA 0.690 56.772 56.048 0.055 0.000 1.444 404 H CB 1.507 31.306 29.762 0.061 0.000 1.446 404 H HN 0.347 nan 8.280 nan 0.000 0.583 405 A N 3.982 126.732 122.820 -0.117 0.000 2.148 405 A HA -0.175 4.145 4.320 0.000 0.000 0.222 405 A C 0.541 177.999 177.584 -0.209 0.000 1.161 405 A CA 1.319 53.255 52.037 -0.168 0.000 0.662 405 A CB -0.153 18.743 19.000 -0.173 0.000 0.799 405 A HN 0.710 nan 8.150 nan 0.000 0.466 406 Q N -1.495 118.094 119.800 -0.351 0.000 2.321 406 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 406 Q C -0.117 175.895 176.000 0.019 0.000 1.032 406 Q CA -0.307 55.399 55.803 -0.162 0.000 0.784 406 Q CB 1.824 30.439 28.738 -0.206 0.000 1.264 406 Q HN 0.227 nan 8.270 nan 0.000 0.448 407 Q N 0.258 120.092 119.800 0.057 0.000 2.140 407 Q HA 0.254 4.594 4.340 0.000 0.000 0.227 407 Q C 0.410 176.478 176.000 0.114 0.000 0.798 407 Q CA 0.164 56.028 55.803 0.102 0.000 0.987 407 Q CB 1.142 29.929 28.738 0.082 0.000 1.161 407 Q HN 0.558 nan 8.270 nan 0.000 0.480 408 S N 0.457 116.217 115.700 0.100 0.000 2.436 408 S HA 0.084 4.554 4.470 0.000 0.000 0.228 408 S C 1.825 176.503 174.600 0.131 0.000 1.014 408 S CA 0.477 58.734 58.200 0.095 0.000 0.950 408 S CB 0.130 63.373 63.200 0.070 0.000 0.784 408 S HN 0.346 nan 8.310 nan 0.000 0.504 409 I N 1.401 122.076 120.570 0.175 0.000 2.500 409 I HA -0.111 4.059 4.170 0.000 0.000 0.252 409 I C 2.457 178.872 176.117 0.497 0.000 1.142 409 I CA 0.716 62.194 61.300 0.296 0.000 1.451 409 I CB -0.321 37.776 38.000 0.161 0.000 1.093 409 I HN 0.202 nan 8.210 nan 0.000 0.430 410 R N 1.093 121.829 120.500 0.394 0.000 2.070 410 R HA -0.152 4.188 4.340 0.000 0.000 0.232 410 R C 2.091 178.509 176.300 0.196 0.000 1.138 410 R CA 1.263 57.548 56.100 0.309 0.000 0.936 410 R CB -0.644 29.792 30.300 0.227 0.000 0.839 410 R HN 0.312 nan 8.270 nan 0.000 0.429 411 E N 1.263 121.550 120.200 0.146 0.000 2.130 411 E HA -0.226 4.124 4.350 0.000 0.000 0.196 411 E C 1.822 178.461 176.600 0.064 0.000 0.998 411 E CA 1.243 57.697 56.400 0.091 0.000 0.806 411 E CB -0.239 29.504 29.700 0.072 0.000 0.738 411 E HN 0.367 nan 8.360 nan 0.000 0.459 412 K N -0.241 120.190 120.400 0.052 0.000 2.097 412 K HA -0.118 4.202 4.320 0.000 0.000 0.205 412 K C 1.152 177.599 176.600 -0.255 0.000 1.050 412 K CA 0.965 57.182 56.287 -0.117 0.000 0.938 412 K CB -0.033 32.337 32.500 -0.218 0.000 0.718 412 K HN 0.116 nan 8.250 nan 0.000 0.442 413 Y N 0.135 120.408 120.300 -0.045 0.000 2.524 413 Y HA 0.187 4.737 4.550 0.000 0.000 0.266 413 Y C 1.311 177.194 175.900 -0.029 0.000 1.180 413 Y CA -0.165 57.880 58.100 -0.092 0.000 1.244 413 Y CB 0.733 39.077 38.460 -0.195 0.000 1.125 413 Y HN -0.028 nan 8.280 nan 0.000 0.524 414 K N -0.158 120.304 120.400 0.102 0.000 2.166 414 K HA -0.035 4.285 4.320 0.000 0.000 0.201 414 K C 0.837 177.489 176.600 0.086 0.000 1.052 414 K CA 0.049 56.381 56.287 0.076 0.000 0.969 414 K CB 0.038 32.572 32.500 0.056 0.000 0.761 414 K HN 0.052 nan 8.250 nan 0.000 0.459 415 N N 0.991 119.748 118.700 0.094 0.000 2.237 415 N HA -0.114 4.626 4.740 0.000 0.000 0.245 415 N C 0.629 176.182 175.510 0.073 0.000 1.239 415 N CA 0.566 53.665 53.050 0.082 0.000 0.842 415 N CB 0.864 39.413 38.487 0.103 0.000 1.089 415 N HN 0.148 nan 8.380 nan 0.000 0.454 416 S N 2.759 118.452 115.700 -0.012 0.000 2.474 416 S HA -0.073 4.397 4.470 0.000 0.000 0.235 416 S C 1.434 175.911 174.600 -0.205 0.000 0.997 416 S CA 0.771 58.920 58.200 -0.085 0.000 0.949 416 S CB 0.023 63.168 63.200 -0.092 0.000 0.766 416 S HN 0.612 nan 8.310 nan 0.000 0.517 417 K N 0.389 120.650 120.400 -0.232 0.000 2.209 417 K HA -0.028 4.292 4.320 0.000 0.000 0.204 417 K C 0.341 176.631 176.600 -0.518 0.000 1.048 417 K CA 1.255 57.278 56.287 -0.440 0.000 0.940 417 K CB -0.212 31.945 32.500 -0.571 0.000 0.729 417 K HN 0.626 nan 8.250 nan 0.000 0.451 418 Y N -1.066 119.242 120.300 0.013 0.000 2.681 418 Y HA 0.180 4.730 4.550 0.000 0.000 0.267 418 Y C -0.137 175.971 175.900 0.345 0.000 1.166 418 Y CA -0.454 57.788 58.100 0.237 0.000 1.209 418 Y CB -0.067 38.518 38.460 0.207 0.000 1.161 418 Y HN 0.146 nan 8.280 nan 0.000 0.534 419 H N -1.497 117.641 119.070 0.115 0.000 4.392 419 H HA -0.213 4.344 4.556 0.000 0.000 0.131 419 H C 1.809 177.178 175.328 0.068 0.000 0.736 419 H CA 1.261 57.353 56.048 0.073 0.000 1.251 419 H CB -1.528 28.274 29.762 0.066 0.000 0.781 419 H HN 0.531 nan 8.280 nan 0.000 0.503 420 G N -0.743 108.177 108.800 0.200 0.000 2.143 420 G HA2 -0.181 3.779 3.960 0.000 0.000 0.175 420 G HA3 -0.181 3.779 3.960 0.000 0.000 0.175 420 G C 0.979 175.915 174.900 0.060 0.000 1.004 420 G CA 0.598 45.764 45.100 0.111 0.000 0.671 420 G HN 1.118 nan 8.290 nan 0.000 0.512 421 V N -0.411 119.540 119.914 0.061 0.000 2.867 421 V HA 0.003 4.123 4.120 0.000 0.000 0.260 421 V C 2.602 178.539 176.094 -0.261 0.000 1.099 421 V CA 2.518 64.783 62.300 -0.058 0.000 1.122 421 V CB -0.521 31.278 31.823 -0.041 0.000 0.708 421 V HN 1.140 nan 8.190 nan 0.000 0.490 422 S N 0.196 115.683 115.700 -0.356 0.000 2.561 422 S HA 0.134 4.604 4.470 0.000 0.000 0.225 422 S C 1.668 176.185 174.600 -0.138 0.000 0.977 422 S CA 1.065 58.960 58.200 -0.508 0.000 0.926 422 S CB -0.511 62.432 63.200 -0.429 0.000 0.769 422 S HN 0.612 nan 8.310 nan 0.000 0.533 423 L N 0.437 121.624 121.223 -0.060 0.000 2.249 423 L HA 0.295 4.635 4.340 0.000 0.000 0.207 423 L C 0.837 177.712 176.870 0.009 0.000 1.090 423 L CA 0.072 54.909 54.840 -0.004 0.000 0.802 423 L CB -0.489 41.575 42.059 0.008 0.000 0.947 423 L HN 0.234 nan 8.230 nan 0.000 0.453 424 L N 1.670 122.901 121.223 0.013 0.000 2.615 424 L HA -0.123 4.217 4.340 0.000 0.000 0.284 424 L C -0.020 176.865 176.870 0.025 0.000 1.237 424 L CA 0.059 54.918 54.840 0.033 0.000 0.905 424 L CB -0.182 41.916 42.059 0.065 0.000 1.149 424 L HN 0.207 nan 8.230 nan 0.000 0.499 425 N N 4.867 123.557 118.700 -0.016 0.000 2.430 425 N HA 0.256 4.996 4.740 0.000 0.000 0.265 425 N C -2.161 173.268 175.510 -0.135 0.000 1.100 425 N CA -1.052 51.954 53.050 -0.074 0.000 0.961 425 N CB 0.548 39.004 38.487 -0.052 0.000 1.075 425 N HN 0.340 nan 8.380 nan 0.000 0.478 426 P HA 0.196 nan 4.420 nan 0.000 0.272 426 P C -2.607 174.590 177.300 -0.172 0.000 1.230 426 P CA -0.983 61.819 63.100 -0.496 0.000 0.788 426 P CB -0.180 30.820 31.700 -1.166 0.000 0.949 427 P HA 0.126 nan 4.420 nan 0.000 0.269 427 P C 0.153 177.563 177.300 0.183 0.000 1.209 427 P CA 0.303 63.517 63.100 0.190 0.000 0.776 427 P CB 0.846 32.820 31.700 0.458 0.000 0.876 428 E N -0.226 120.082 120.200 0.179 0.000 2.447 428 E HA 0.054 4.404 4.350 0.000 0.000 0.204 428 E C 0.116 176.865 176.600 0.249 0.000 0.977 428 E CA 0.397 56.887 56.400 0.150 0.000 0.950 428 E CB 0.444 30.176 29.700 0.053 0.000 0.975 428 E HN 0.583 nan 8.360 nan 0.000 0.496 429 T N -2.355 112.318 114.554 0.198 0.000 2.907 429 T HA 0.404 4.754 4.350 0.000 0.000 0.292 429 T C 0.858 175.523 174.700 -0.059 0.000 1.043 429 T CA -0.733 61.408 62.100 0.069 0.000 1.003 429 T CB 1.455 70.352 68.868 0.048 0.000 1.084 429 T HN -0.113 nan 8.240 nan 0.000 0.483 430 L N 0.209 121.257 121.223 -0.292 0.000 2.127 430 L HA 0.197 4.537 4.340 0.000 0.000 0.203 430 L C 0.125 176.804 176.870 -0.318 0.000 1.080 430 L CA 0.205 54.776 54.840 -0.449 0.000 0.768 430 L CB -0.567 41.223 42.059 -0.449 0.000 0.924 430 L HN 0.759 nan 8.230 nan 0.000 0.444 431 N N 0.449 119.067 118.700 -0.137 0.000 2.568 431 N HA -0.128 4.612 4.740 0.000 0.000 0.285 431 N C -1.072 174.395 175.510 -0.071 0.000 1.602 431 N CA 0.426 53.446 53.050 -0.051 0.000 1.043 431 N CB -0.567 37.949 38.487 0.047 0.000 0.920 431 N HN 0.070 nan 8.380 nan 0.000 0.467 432 L N 0.000 121.186 121.223 -0.062 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 432 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502