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 1h1q_1_B 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 0.000 176.021 176.094 -0.122 0.000 1.182 175 V CA 0.000 62.319 62.300 0.032 0.000 1.235 175 V CB 0.000 31.888 31.823 0.108 0.000 1.184 176 P HA 0.107 nan 4.420 nan 0.000 0.290 176 P C 0.472 177.501 177.300 -0.451 0.000 1.584 176 P CA 0.685 63.066 63.100 -1.199 0.000 0.813 176 P CB 0.054 31.215 31.700 -0.898 0.000 1.775 177 D N -1.454 118.775 120.400 -0.285 0.000 2.323 177 D HA 0.015 4.654 4.640 -0.000 0.000 0.218 177 D C 0.704 176.690 176.300 -0.524 0.000 0.973 177 D CA 1.139 54.891 54.000 -0.414 0.000 0.890 177 D CB 0.137 40.634 40.800 -0.504 0.000 1.011 177 D HN 0.265 nan 8.370 nan 0.000 0.499 178 Y N -0.413 119.915 120.300 0.047 0.000 2.557 178 Y HA 0.153 4.703 4.550 -0.000 0.000 0.247 178 Y C 1.538 177.550 175.900 0.185 0.000 1.164 178 Y CA -0.332 57.826 58.100 0.096 0.000 1.218 178 Y CB 0.058 38.563 38.460 0.075 0.000 1.210 178 Y HN -0.056 nan 8.280 nan 0.000 0.529 179 H N 0.497 119.644 119.070 0.128 0.000 2.265 179 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 179 H C 1.758 177.172 175.328 0.143 0.000 1.084 179 H CA 1.997 58.117 56.048 0.119 0.000 1.261 179 H CB -0.023 29.785 29.762 0.078 0.000 1.360 179 H HN 0.150 nan 8.280 nan 0.000 0.487 180 E N 0.591 120.928 120.200 0.229 0.000 2.077 180 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 180 E C 1.939 178.667 176.600 0.212 0.000 0.989 180 E CA 0.927 57.443 56.400 0.193 0.000 0.800 180 E CB -0.360 29.415 29.700 0.124 0.000 0.746 180 E HN 0.498 nan 8.360 nan 0.000 0.452 181 D N 0.458 120.978 120.400 0.200 0.000 2.092 181 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 181 D C 2.144 178.576 176.300 0.220 0.000 0.994 181 D CA 0.872 54.994 54.000 0.203 0.000 0.828 181 D CB -0.328 40.610 40.800 0.231 0.000 0.963 181 D HN 0.212 nan 8.370 nan 0.000 0.450 182 I N -0.004 120.701 120.570 0.225 0.000 2.315 182 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 182 I C 2.340 178.563 176.117 0.177 0.000 1.117 182 I CA 0.922 62.337 61.300 0.191 0.000 1.404 182 I CB -0.213 37.868 38.000 0.135 0.000 1.071 182 I HN 0.068 nan 8.210 nan 0.000 0.419 183 H N 0.768 119.910 119.070 0.121 0.000 2.299 183 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 183 H C 2.274 177.716 175.328 0.191 0.000 1.078 183 H CA 2.326 58.460 56.048 0.143 0.000 1.323 183 H CB -0.130 29.735 29.762 0.171 0.000 1.381 183 H HN 0.064 nan 8.280 nan 0.000 0.498 184 T N -0.262 114.445 114.554 0.255 0.000 2.699 184 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 184 T C 1.569 176.367 174.700 0.163 0.000 1.036 184 T CA 1.711 63.920 62.100 0.182 0.000 1.147 184 T CB -0.650 68.332 68.868 0.190 0.000 0.862 184 T HN 0.468 nan 8.240 nan 0.000 0.446 185 Y N 1.202 121.531 120.300 0.048 0.000 2.314 185 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 185 Y C 1.915 177.825 175.900 0.017 0.000 1.129 185 Y CA 0.639 58.758 58.100 0.031 0.000 1.201 185 Y CB -0.370 38.108 38.460 0.029 0.000 0.999 185 Y HN 0.136 nan 8.280 nan 0.000 0.541 186 L N -0.402 120.775 121.223 -0.075 0.000 2.056 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 186 L C 2.571 179.461 176.870 0.034 0.000 1.078 186 L CA 1.087 55.827 54.840 -0.167 0.000 0.749 186 L CB -0.494 41.345 42.059 -0.367 0.000 0.901 186 L HN 0.093 nan 8.230 nan 0.000 0.433 187 R N 0.222 120.783 120.500 0.102 0.000 2.127 187 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 187 R C 2.006 178.309 176.300 0.006 0.000 1.134 187 R CA 1.439 57.584 56.100 0.076 0.000 0.975 187 R CB -0.519 29.762 30.300 -0.032 0.000 0.865 187 R HN 0.549 nan 8.270 nan 0.000 0.447 188 E N -0.037 120.131 120.200 -0.052 0.000 2.112 188 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 188 E C 1.417 177.946 176.600 -0.118 0.000 0.979 188 E CA 0.643 57.003 56.400 -0.066 0.000 0.814 188 E CB 0.173 29.850 29.700 -0.039 0.000 0.762 188 E HN 0.027 nan 8.360 nan 0.000 0.460 189 M N 1.432 120.888 119.600 -0.239 0.000 2.419 189 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 189 M C 1.970 178.225 176.300 -0.076 0.000 1.082 189 M CA 1.131 56.304 55.300 -0.213 0.000 1.119 189 M CB -0.709 31.668 32.600 -0.372 0.000 1.398 189 M HN 0.291 nan 8.290 nan 0.000 0.453 190 E N 0.104 120.303 120.200 -0.001 0.000 2.150 190 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 190 E C 1.680 178.298 176.600 0.031 0.000 0.985 190 E CA 1.354 57.791 56.400 0.061 0.000 0.814 190 E CB -0.471 29.318 29.700 0.148 0.000 0.752 190 E HN 0.282 nan 8.360 nan 0.000 0.466 191 V N 1.595 121.517 119.914 0.013 0.000 2.307 191 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 191 V C 2.205 178.301 176.094 0.003 0.000 1.045 191 V CA 2.271 64.577 62.300 0.011 0.000 1.024 191 V CB -0.487 31.341 31.823 0.008 0.000 0.651 191 V HN 0.227 nan 8.190 nan 0.000 0.449 192 K N -0.778 119.615 120.400 -0.012 0.000 2.167 192 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 192 K C 1.950 178.545 176.600 -0.007 0.000 1.052 192 K CA 1.270 57.550 56.287 -0.011 0.000 0.956 192 K CB -0.372 32.117 32.500 -0.017 0.000 0.735 192 K HN 0.346 nan 8.250 nan 0.000 0.451 193 C N 1.827 121.122 119.300 -0.007 0.000 2.576 193 C HA 0.096 4.556 4.460 -0.000 0.000 0.267 193 C C 0.992 175.996 174.990 0.025 0.000 1.364 193 C CA -0.674 58.347 59.018 0.006 0.000 1.723 193 C CB -1.038 26.700 27.740 -0.005 0.000 1.778 193 C HN 0.317 nan 8.230 nan 0.000 0.572 194 K N 1.809 122.226 120.400 0.028 0.000 2.382 194 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 194 K C -2.339 174.285 176.600 0.040 0.000 1.009 194 K CA -0.554 55.757 56.287 0.041 0.000 0.970 194 K CB 0.481 33.005 32.500 0.039 0.000 0.934 194 K HN 0.094 nan 8.250 nan 0.000 0.479 195 P HA 0.176 nan 4.420 nan 0.000 0.281 195 P C -1.351 176.001 177.300 0.086 0.000 1.264 195 P CA -0.644 62.497 63.100 0.068 0.000 0.824 195 P CB 0.662 32.424 31.700 0.103 0.000 1.092 196 K N 0.692 121.150 120.400 0.097 0.000 2.453 196 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 196 K C 1.111 177.791 176.600 0.135 0.000 1.045 196 K CA -0.005 56.344 56.287 0.104 0.000 1.059 196 K CB 0.220 32.788 32.500 0.113 0.000 0.901 196 K HN 0.154 nan 8.250 nan 0.000 0.475 197 V N 2.850 122.793 119.914 0.049 0.000 2.407 197 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 197 V C 1.750 177.819 176.094 -0.041 0.000 1.055 197 V CA 2.187 64.484 62.300 -0.005 0.000 1.049 197 V CB -0.303 31.483 31.823 -0.062 0.000 0.662 197 V HN 0.976 nan 8.190 nan 0.000 0.455 198 G N -0.994 107.797 108.800 -0.015 0.000 3.383 198 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.251 198 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.251 198 G C 1.000 175.892 174.900 -0.014 0.000 1.203 198 G CA 0.256 45.330 45.100 -0.043 0.000 0.852 198 G HN 0.695 nan 8.290 nan 0.000 0.531 199 Y N -0.801 119.488 120.300 -0.018 0.000 2.274 199 Y HA -0.011 4.538 4.550 -0.000 0.000 0.290 199 Y C 2.242 178.138 175.900 -0.006 0.000 1.145 199 Y CA 1.105 59.198 58.100 -0.012 0.000 1.203 199 Y CB -0.243 38.213 38.460 -0.006 0.000 0.984 199 Y HN 0.183 nan 8.280 nan 0.000 0.533 200 M N 1.205 120.541 119.600 -0.440 0.000 2.296 200 M HA -0.078 4.401 4.480 -0.000 0.000 0.265 200 M C 1.830 178.080 176.300 -0.083 0.000 1.064 200 M CA 1.323 56.470 55.300 -0.256 0.000 1.109 200 M CB -0.564 31.810 32.600 -0.377 0.000 1.396 200 M HN 0.257 nan 8.290 nan 0.000 0.430 201 K N -0.228 120.127 120.400 -0.074 0.000 2.209 201 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 201 K C 1.030 177.629 176.600 -0.002 0.000 1.048 201 K CA 0.944 57.209 56.287 -0.037 0.000 0.940 201 K CB -0.000 32.478 32.500 -0.036 0.000 0.729 201 K HN 0.390 nan 8.250 nan 0.000 0.451 202 K N 0.625 121.041 120.400 0.027 0.000 2.410 202 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 202 K C 0.075 176.712 176.600 0.061 0.000 1.023 202 K CA 0.094 56.405 56.287 0.040 0.000 1.149 202 K CB 0.572 33.097 32.500 0.042 0.000 0.859 202 K HN 0.033 nan 8.250 nan 0.000 0.514 203 Q N 2.126 121.970 119.800 0.074 0.000 2.349 203 Q HA 0.130 4.470 4.340 -0.000 0.000 0.254 203 Q C -1.646 174.384 176.000 0.050 0.000 0.980 203 Q CA -1.628 54.228 55.803 0.087 0.000 0.924 203 Q CB 1.444 30.268 28.738 0.144 0.000 1.209 203 Q HN 0.010 nan 8.270 nan 0.000 0.445 204 P HA -0.146 nan 4.420 nan 0.000 0.215 204 P C 0.430 177.747 177.300 0.029 0.000 1.153 204 P CA 1.332 64.448 63.100 0.028 0.000 0.853 204 P CB 0.592 32.306 31.700 0.024 0.000 0.788 205 D N -1.381 119.043 120.400 0.039 0.000 2.479 205 D HA 0.116 4.756 4.640 -0.000 0.000 0.216 205 D C 0.855 177.181 176.300 0.043 0.000 1.110 205 D CA -0.218 53.804 54.000 0.037 0.000 0.841 205 D CB 0.379 41.202 40.800 0.037 0.000 1.040 205 D HN 0.146 nan 8.370 nan 0.000 0.505 206 I N -0.928 119.677 120.570 0.059 0.000 2.863 206 I HA 0.662 4.832 4.170 -0.000 0.000 0.311 206 I C -0.409 175.740 176.117 0.053 0.000 1.026 206 I CA -0.521 60.818 61.300 0.065 0.000 1.077 206 I CB 1.995 40.051 38.000 0.093 0.000 1.262 206 I HN -0.105 nan 8.210 nan 0.000 0.461 207 T N -0.643 113.937 114.554 0.044 0.000 2.804 207 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 207 T C 0.552 175.258 174.700 0.011 0.000 1.099 207 T CA -0.829 61.281 62.100 0.015 0.000 1.011 207 T CB 1.333 70.207 68.868 0.011 0.000 1.291 207 T HN 0.637 nan 8.240 nan 0.000 0.523 208 N N 0.682 119.373 118.700 -0.015 0.000 2.120 208 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 208 N C 2.022 177.552 175.510 0.033 0.000 1.024 208 N CA 1.633 54.679 53.050 -0.008 0.000 0.852 208 N CB -0.512 37.961 38.487 -0.024 0.000 1.003 208 N HN 0.649 nan 8.380 nan 0.000 0.424 209 S N 0.703 116.421 115.700 0.030 0.000 2.383 209 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 209 S C 1.978 176.611 174.600 0.056 0.000 1.026 209 S CA 0.672 58.898 58.200 0.044 0.000 0.981 209 S CB -0.019 63.194 63.200 0.021 0.000 0.818 209 S HN 0.197 nan 8.310 nan 0.000 0.472 210 M N 0.553 120.182 119.600 0.048 0.000 2.175 210 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 210 M C 2.518 178.864 176.300 0.077 0.000 1.063 210 M CA 1.334 56.668 55.300 0.056 0.000 1.119 210 M CB -0.409 32.221 32.600 0.050 0.000 1.377 210 M HN 0.357 nan 8.290 nan 0.000 0.415 211 R N 0.762 121.313 120.500 0.086 0.000 2.115 211 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 211 R C 2.117 178.478 176.300 0.103 0.000 1.111 211 R CA 1.292 57.456 56.100 0.107 0.000 0.976 211 R CB -0.128 30.242 30.300 0.117 0.000 0.870 211 R HN 0.310 nan 8.270 nan 0.000 0.445 212 A N 1.139 124.018 122.820 0.098 0.000 1.902 212 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 212 A C 2.095 179.749 177.584 0.117 0.000 1.181 212 A CA 1.299 53.403 52.037 0.113 0.000 0.623 212 A CB -0.441 18.654 19.000 0.159 0.000 0.818 212 A HN 0.339 nan 8.150 nan 0.000 0.443 213 I N -0.714 119.923 120.570 0.111 0.000 2.179 213 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 213 I C 2.417 178.627 176.117 0.156 0.000 1.088 213 I CA 1.358 62.728 61.300 0.117 0.000 1.357 213 I CB -0.253 37.796 38.000 0.082 0.000 1.051 213 I HN 0.436 nan 8.210 nan 0.000 0.409 214 L N 0.274 121.591 121.223 0.157 0.000 2.079 214 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 214 L C 2.319 179.340 176.870 0.252 0.000 1.081 214 L CA 1.821 56.799 54.840 0.229 0.000 0.752 214 L CB -0.468 41.696 42.059 0.175 0.000 0.896 214 L HN 0.008 nan 8.230 nan 0.000 0.433 215 V N -0.298 119.705 119.914 0.148 0.000 2.427 215 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 215 V C 2.274 178.410 176.094 0.070 0.000 1.051 215 V CA 1.816 64.165 62.300 0.082 0.000 1.048 215 V CB -0.776 31.061 31.823 0.024 0.000 0.666 215 V HN 0.530 nan 8.190 nan 0.000 0.456 216 D N -1.007 119.452 120.400 0.098 0.000 2.104 216 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 216 D C 1.851 178.227 176.300 0.126 0.000 0.994 216 D CA 1.758 55.812 54.000 0.089 0.000 0.830 216 D CB -0.203 40.665 40.800 0.113 0.000 0.959 216 D HN 0.525 nan 8.370 nan 0.000 0.452 217 W N 1.009 122.326 121.300 0.028 0.000 2.335 217 W HA -0.161 4.499 4.660 -0.000 0.000 0.311 217 W C 1.792 178.339 176.519 0.046 0.000 1.213 217 W CA 1.371 58.737 57.345 0.036 0.000 1.274 217 W CB -0.616 28.871 29.460 0.044 0.000 1.148 217 W HN 0.062 nan 8.180 nan 0.000 0.498 218 L N -0.496 120.635 121.223 -0.155 0.000 2.046 218 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 218 L C 2.397 179.139 176.870 -0.214 0.000 1.077 218 L CA 1.389 56.056 54.840 -0.288 0.000 0.747 218 L CB -1.428 40.588 42.059 -0.072 0.000 0.896 218 L HN -0.170 nan 8.230 nan 0.000 0.432 219 V N 0.350 120.196 119.914 -0.114 0.000 2.250 219 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 219 V C 2.539 178.567 176.094 -0.109 0.000 1.060 219 V CA 2.402 64.651 62.300 -0.085 0.000 1.030 219 V CB -0.545 31.253 31.823 -0.043 0.000 0.643 219 V HN 0.565 nan 8.190 nan 0.000 0.445 220 E N -0.110 120.006 120.200 -0.140 0.000 2.051 220 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 220 E C 2.109 178.580 176.600 -0.215 0.000 0.991 220 E CA 1.865 58.179 56.400 -0.142 0.000 0.799 220 E CB -0.144 29.504 29.700 -0.088 0.000 0.748 220 E HN 0.391 nan 8.360 nan 0.000 0.449 221 V N 0.875 120.559 119.914 -0.383 0.000 2.392 221 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 221 V C 2.369 178.413 176.094 -0.082 0.000 1.059 221 V CA 1.883 64.000 62.300 -0.305 0.000 1.051 221 V CB -1.115 30.385 31.823 -0.539 0.000 0.658 221 V HN 0.552 nan 8.190 nan 0.000 0.455 222 G N -0.327 108.418 108.800 -0.092 0.000 2.459 222 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 222 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 222 G C 1.465 176.362 174.900 -0.005 0.000 1.183 222 G CA 0.789 45.886 45.100 -0.005 0.000 0.776 222 G HN 0.475 nan 8.290 nan 0.000 0.552 223 E N 0.515 120.686 120.200 -0.048 0.000 2.049 223 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 223 E C 2.354 178.891 176.600 -0.105 0.000 1.007 223 E CA 1.469 57.837 56.400 -0.053 0.000 0.809 223 E CB -0.428 29.236 29.700 -0.060 0.000 0.749 223 E HN 0.500 nan 8.360 nan 0.000 0.450 224 E N 0.356 120.439 120.200 -0.196 0.000 2.086 224 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 224 E C 1.413 177.660 176.600 -0.589 0.000 1.012 224 E CA 1.489 57.650 56.400 -0.399 0.000 0.812 224 E CB -0.406 28.967 29.700 -0.545 0.000 0.743 224 E HN 0.420 nan 8.360 nan 0.000 0.453 225 Y N -0.667 119.595 120.300 -0.063 0.000 2.458 225 Y HA 0.310 4.860 4.550 -0.000 0.000 0.256 225 Y C 0.107 176.004 175.900 -0.006 0.000 1.159 225 Y CA -0.074 57.999 58.100 -0.045 0.000 1.261 225 Y CB 0.459 38.877 38.460 -0.070 0.000 1.119 225 Y HN -0.165 nan 8.280 nan 0.000 0.524 226 K N 0.852 121.287 120.400 0.059 0.000 3.244 226 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 226 K C -0.969 175.697 176.600 0.110 0.000 1.016 226 K CA 0.266 56.593 56.287 0.067 0.000 0.754 226 K CB -1.708 30.824 32.500 0.053 0.000 1.326 226 K HN 0.341 nan 8.250 nan 0.000 0.465 227 L N 0.820 122.116 121.223 0.122 0.000 2.421 227 L HA 0.256 4.596 4.340 -0.000 0.000 0.263 227 L C 1.264 178.201 176.870 0.111 0.000 1.122 227 L CA -0.998 53.919 54.840 0.127 0.000 0.804 227 L CB 0.709 42.849 42.059 0.135 0.000 1.150 227 L HN 0.201 nan 8.230 nan 0.000 0.457 228 Q N 0.985 120.851 119.800 0.109 0.000 2.474 228 Q HA 0.010 4.350 4.340 -0.000 0.000 0.256 228 Q C 0.522 176.594 176.000 0.120 0.000 1.048 228 Q CA -0.003 55.866 55.803 0.111 0.000 0.922 228 Q CB 0.438 29.233 28.738 0.095 0.000 1.288 228 Q HN 0.462 nan 8.270 nan 0.000 0.484 229 N N 1.129 119.917 118.700 0.146 0.000 2.396 229 N HA -0.146 4.594 4.740 -0.000 0.000 0.180 229 N C 1.321 176.961 175.510 0.216 0.000 1.028 229 N CA 0.544 53.702 53.050 0.180 0.000 0.893 229 N CB 0.213 38.832 38.487 0.220 0.000 0.967 229 N HN 0.480 nan 8.380 nan 0.000 0.440 230 E N 0.775 121.050 120.200 0.125 0.000 2.077 230 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 230 E C 1.471 178.122 176.600 0.085 0.000 0.989 230 E CA 1.324 57.767 56.400 0.071 0.000 0.800 230 E CB -0.472 29.252 29.700 0.040 0.000 0.746 230 E HN 0.237 nan 8.360 nan 0.000 0.452 231 T N 2.159 116.762 114.554 0.081 0.000 2.708 231 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 231 T C 1.745 176.449 174.700 0.006 0.000 1.037 231 T CA 1.229 63.359 62.100 0.050 0.000 1.146 231 T CB -0.382 68.532 68.868 0.077 0.000 0.865 231 T HN 0.166 nan 8.240 nan 0.000 0.435 232 L N 0.746 121.990 121.223 0.035 0.000 2.017 232 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 232 L C 2.249 179.073 176.870 -0.077 0.000 1.073 232 L CA 2.190 57.013 54.840 -0.028 0.000 0.745 232 L CB -0.972 41.075 42.059 -0.020 0.000 0.894 232 L HN 0.327 nan 8.230 nan 0.000 0.432 233 H N -0.010 119.015 119.070 -0.076 0.000 2.319 233 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 233 H C 2.355 177.576 175.328 -0.177 0.000 1.092 233 H CA 2.302 58.293 56.048 -0.094 0.000 1.302 233 H CB -0.221 29.504 29.762 -0.062 0.000 1.373 233 H HN 0.283 nan 8.280 nan 0.000 0.497 234 L N -0.354 120.792 121.223 -0.129 0.000 2.017 234 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 234 L C 2.795 179.155 176.870 -0.850 0.000 1.073 234 L CA 0.898 55.471 54.840 -0.445 0.000 0.745 234 L CB -0.658 41.143 42.059 -0.429 0.000 0.894 234 L HN 0.352 nan 8.230 nan 0.000 0.432 235 A N -0.000 122.457 122.820 -0.605 0.000 1.915 235 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 235 A C 2.318 179.728 177.584 -0.291 0.000 1.198 235 A CA 2.552 54.321 52.037 -0.446 0.000 0.647 235 A CB -1.138 17.754 19.000 -0.180 0.000 0.825 235 A HN 0.243 nan 8.150 nan 0.000 0.456 236 V N 1.029 120.823 119.914 -0.201 0.000 2.295 236 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 236 V C 2.511 178.571 176.094 -0.058 0.000 1.049 236 V CA 2.170 64.411 62.300 -0.097 0.000 1.024 236 V CB -1.085 30.677 31.823 -0.102 0.000 0.648 236 V HN 0.798 nan 8.190 nan 0.000 0.447 237 N N -0.169 118.468 118.700 -0.106 0.000 2.094 237 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 237 N C 1.979 177.558 175.510 0.116 0.000 1.023 237 N CA 1.999 55.042 53.050 -0.012 0.000 0.857 237 N CB -0.192 38.271 38.487 -0.039 0.000 1.013 237 N HN 0.513 nan 8.380 nan 0.000 0.426 238 Y N 1.155 121.435 120.300 -0.033 0.000 2.224 238 Y HA -0.031 4.519 4.550 -0.000 0.000 0.289 238 Y C 2.423 178.317 175.900 -0.010 0.000 1.146 238 Y CA 0.246 58.322 58.100 -0.040 0.000 1.182 238 Y CB -0.766 37.645 38.460 -0.080 0.000 0.983 238 Y HN 0.083 nan 8.280 nan 0.000 0.524 239 I N -0.214 120.437 120.570 0.135 0.000 2.286 239 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 239 I C 1.880 178.039 176.117 0.069 0.000 1.104 239 I CA 1.311 62.662 61.300 0.085 0.000 1.397 239 I CB -0.250 37.786 38.000 0.060 0.000 1.072 239 I HN 0.048 nan 8.210 nan 0.000 0.417 240 D N 0.765 121.206 120.400 0.069 0.000 2.117 240 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 240 D C 2.345 178.573 176.300 -0.120 0.000 0.982 240 D CA 1.174 55.188 54.000 0.024 0.000 0.828 240 D CB -0.144 40.752 40.800 0.161 0.000 0.967 240 D HN 0.257 nan 8.370 nan 0.000 0.464 241 R N -0.632 119.862 120.500 -0.010 0.000 2.148 241 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 241 R C 2.133 178.400 176.300 -0.056 0.000 1.088 241 R CA 0.319 56.400 56.100 -0.032 0.000 0.985 241 R CB -0.278 30.038 30.300 0.025 0.000 0.880 241 R HN 0.158 nan 8.270 nan 0.000 0.451 242 F N 1.066 120.929 119.950 -0.144 0.000 2.113 242 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 242 F C 1.542 177.213 175.800 -0.214 0.000 1.103 242 F CA 1.333 59.244 58.000 -0.149 0.000 1.248 242 F CB 0.094 39.030 39.000 -0.107 0.000 0.999 242 F HN -0.123 nan 8.300 nan 0.000 0.475 243 L N -0.857 120.278 121.223 -0.146 0.000 2.552 243 L HA -0.055 4.285 4.340 -0.000 0.000 0.227 243 L C 2.246 178.712 176.870 -0.673 0.000 1.146 243 L CA 0.363 54.984 54.840 -0.365 0.000 0.858 243 L CB -0.679 41.124 42.059 -0.427 0.000 0.969 243 L HN 0.067 nan 8.230 nan 0.000 0.451 244 S N -0.553 114.779 115.700 -0.614 0.000 2.453 244 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 244 S C 1.886 176.374 174.600 -0.186 0.000 1.005 244 S CA 1.385 59.368 58.200 -0.363 0.000 0.949 244 S CB 0.075 63.151 63.200 -0.207 0.000 0.774 244 S HN 0.645 nan 8.310 nan 0.000 0.510 245 S N -1.303 114.248 115.700 -0.248 0.000 2.661 245 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 245 S C 0.073 174.503 174.600 -0.284 0.000 1.075 245 S CA -0.526 57.544 58.200 -0.216 0.000 1.251 245 S CB 0.201 63.287 63.200 -0.191 0.000 1.167 245 S HN 0.107 nan 8.310 nan 0.000 0.648 246 M N 2.845 122.196 119.600 -0.415 0.000 2.205 246 M HA 0.500 4.980 4.480 -0.000 0.000 0.344 246 M C -0.102 176.102 176.300 -0.160 0.000 1.085 246 M CA -0.237 54.820 55.300 -0.404 0.000 1.001 246 M CB 1.127 33.171 32.600 -0.927 0.000 1.626 246 M HN 0.278 nan 8.290 nan 0.000 0.442 247 S N 2.786 118.440 115.700 -0.076 0.000 2.523 247 S HA 0.575 5.044 4.470 -0.000 0.000 0.275 247 S C -0.657 173.969 174.600 0.044 0.000 1.281 247 S CA -0.471 57.728 58.200 -0.001 0.000 1.050 247 S CB 0.429 63.627 63.200 -0.003 0.000 0.937 247 S HN 0.533 nan 8.310 nan 0.000 0.492 248 V N 6.493 126.453 119.914 0.076 0.000 2.638 248 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 248 V C -0.120 176.019 176.094 0.075 0.000 1.052 248 V CA -0.835 61.521 62.300 0.094 0.000 0.885 248 V CB 1.813 33.718 31.823 0.137 0.000 0.999 248 V HN 0.889 nan 8.190 nan 0.000 0.424 249 L N 4.796 126.057 121.223 0.063 0.000 2.461 249 L HA 0.292 4.631 4.340 -0.000 0.000 0.272 249 L C 1.987 178.893 176.870 0.060 0.000 1.197 249 L CA -0.089 54.784 54.840 0.055 0.000 0.836 249 L CB 0.334 42.422 42.059 0.048 0.000 1.105 249 L HN 0.823 nan 8.230 nan 0.000 0.477 250 R N 1.597 122.128 120.500 0.052 0.000 2.249 250 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 250 R C 1.374 177.706 176.300 0.054 0.000 1.121 250 R CA 1.339 57.469 56.100 0.050 0.000 0.997 250 R CB -0.487 29.836 30.300 0.037 0.000 0.867 250 R HN 0.832 nan 8.270 nan 0.000 0.465 251 G N 0.516 109.353 108.800 0.061 0.000 2.920 251 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 251 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 251 G C 1.076 176.077 174.900 0.168 0.000 1.159 251 G CA -0.175 44.974 45.100 0.083 0.000 0.784 251 G HN 0.106 nan 8.290 nan 0.000 0.535 252 K N -0.182 120.288 120.400 0.116 0.000 2.360 252 K HA 0.241 4.560 4.320 -0.000 0.000 0.196 252 K C 1.970 178.575 176.600 0.008 0.000 1.049 252 K CA -0.349 55.978 56.287 0.067 0.000 1.049 252 K CB 0.118 32.637 32.500 0.032 0.000 0.881 252 K HN 0.287 nan 8.250 nan 0.000 0.542 253 L N 2.214 123.469 121.223 0.053 0.000 2.043 253 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 253 L C 2.412 179.303 176.870 0.035 0.000 1.075 253 L CA 1.974 56.841 54.840 0.045 0.000 0.752 253 L CB -0.478 41.622 42.059 0.070 0.000 0.891 253 L HN 0.224 nan 8.230 nan 0.000 0.432 254 Q N -1.212 118.630 119.800 0.070 0.000 2.096 254 Q HA -0.254 4.085 4.340 -0.000 0.000 0.204 254 Q C 2.241 178.260 176.000 0.033 0.000 0.982 254 Q CA 2.163 58.015 55.803 0.081 0.000 0.850 254 Q CB -0.335 28.470 28.738 0.112 0.000 0.901 254 Q HN 0.524 nan 8.270 nan 0.000 0.422 255 L N -0.238 120.841 121.223 -0.240 0.000 2.012 255 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 255 L C 2.161 178.842 176.870 -0.316 0.000 1.073 255 L CA 1.562 56.037 54.840 -0.609 0.000 0.748 255 L CB -0.697 40.678 42.059 -1.139 0.000 0.891 255 L HN 0.145 nan 8.230 nan 0.000 0.431 256 V N 0.135 119.888 119.914 -0.269 0.000 2.255 256 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 256 V C 2.635 178.622 176.094 -0.178 0.000 1.051 256 V CA 1.973 64.074 62.300 -0.331 0.000 1.018 256 V CB -1.749 29.887 31.823 -0.311 0.000 0.641 256 V HN 0.649 nan 8.190 nan 0.000 0.445 257 G N -0.529 108.255 108.800 -0.027 0.000 2.469 257 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 257 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 257 G C 1.672 176.677 174.900 0.174 0.000 1.150 257 G CA 1.697 46.864 45.100 0.111 0.000 0.763 257 G HN 0.498 nan 8.290 nan 0.000 0.561 258 T N 1.449 116.126 114.554 0.204 0.000 2.821 258 T HA 0.102 4.452 4.350 -0.000 0.000 0.267 258 T C 2.804 177.505 174.700 0.001 0.000 1.046 258 T CA 1.399 63.644 62.100 0.241 0.000 1.139 258 T CB -0.299 68.752 68.868 0.305 0.000 0.871 258 T HN 0.386 nan 8.240 nan 0.000 0.454 259 A N 1.660 124.425 122.820 -0.092 0.000 1.855 259 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 259 A C 2.693 180.192 177.584 -0.143 0.000 1.191 259 A CA 1.743 53.681 52.037 -0.165 0.000 0.613 259 A CB -1.255 17.620 19.000 -0.209 0.000 0.829 259 A HN 0.485 nan 8.150 nan 0.000 0.442 260 A N -1.005 121.761 122.820 -0.089 0.000 1.917 260 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 260 A C 2.219 179.817 177.584 0.022 0.000 1.182 260 A CA 2.358 54.430 52.037 0.058 0.000 0.633 260 A CB -0.510 18.535 19.000 0.075 0.000 0.819 260 A HN 0.544 nan 8.150 nan 0.000 0.448 261 M N -0.965 118.608 119.600 -0.045 0.000 2.296 261 M HA -0.023 4.456 4.480 -0.000 0.000 0.265 261 M C 1.821 177.946 176.300 -0.292 0.000 1.064 261 M CA 1.355 56.614 55.300 -0.068 0.000 1.109 261 M CB -0.344 32.302 32.600 0.077 0.000 1.396 261 M HN 0.452 nan 8.290 nan 0.000 0.430 262 L N -0.679 120.208 121.223 -0.559 0.000 2.109 262 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 262 L C 1.855 178.550 176.870 -0.291 0.000 1.086 262 L CA 1.669 56.030 54.840 -0.798 0.000 0.760 262 L CB -0.578 40.986 42.059 -0.826 0.000 0.910 262 L HN 0.338 nan 8.230 nan 0.000 0.437 263 L N -0.118 121.022 121.223 -0.139 0.000 1.994 263 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 263 L C 2.774 179.738 176.870 0.156 0.000 1.071 263 L CA 1.391 56.236 54.840 0.008 0.000 0.745 263 L CB -0.994 41.061 42.059 -0.005 0.000 0.892 263 L HN 0.419 nan 8.230 nan 0.000 0.431 264 A N -0.768 122.170 122.820 0.196 0.000 1.940 264 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 264 A C 2.482 180.156 177.584 0.150 0.000 1.176 264 A CA 2.207 54.339 52.037 0.158 0.000 0.631 264 A CB -0.589 18.357 19.000 -0.091 0.000 0.814 264 A HN 0.415 nan 8.150 nan 0.000 0.446 265 S N -0.199 115.548 115.700 0.079 0.000 2.368 265 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 265 S C 1.919 176.575 174.600 0.094 0.000 1.029 265 S CA 1.528 59.785 58.200 0.095 0.000 0.988 265 S CB -0.227 63.030 63.200 0.096 0.000 0.838 265 S HN 0.665 nan 8.310 nan 0.000 0.462 266 K N 0.258 120.697 120.400 0.065 0.000 2.097 266 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 266 K C 1.835 178.509 176.600 0.123 0.000 1.049 266 K CA 1.265 57.592 56.287 0.065 0.000 0.933 266 K CB -0.264 32.258 32.500 0.038 0.000 0.717 266 K HN 0.362 nan 8.250 nan 0.000 0.442 267 F N 1.730 121.700 119.950 0.032 0.000 2.187 267 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 267 F C 2.251 178.068 175.800 0.029 0.000 1.091 267 F CA 1.285 59.311 58.000 0.042 0.000 1.308 267 F CB 0.291 39.343 39.000 0.085 0.000 1.030 267 F HN -0.100 nan 8.300 nan 0.000 0.487 268 E N 0.082 120.421 120.200 0.232 0.000 2.389 268 E HA 0.038 4.388 4.350 -0.000 0.000 0.199 268 E C 0.118 176.733 176.600 0.026 0.000 0.978 268 E CA 0.111 56.576 56.400 0.108 0.000 0.912 268 E CB 0.001 29.830 29.700 0.214 0.000 0.907 268 E HN 0.201 nan 8.360 nan 0.000 0.494 269 E N 0.462 120.686 120.200 0.040 0.000 2.301 269 E HA 0.118 4.468 4.350 -0.000 0.000 0.275 269 E C 1.273 177.842 176.600 -0.051 0.000 1.030 269 E CA -0.208 56.207 56.400 0.025 0.000 0.852 269 E CB 1.229 30.978 29.700 0.081 0.000 1.060 269 E HN 0.179 nan 8.360 nan 0.000 0.401 270 I N 1.091 121.597 120.570 -0.108 0.000 2.099 270 I HA -0.273 3.897 4.170 -0.000 0.000 0.239 270 I C 0.373 176.256 176.117 -0.391 0.000 1.066 270 I CA 1.556 62.655 61.300 -0.334 0.000 1.324 270 I CB -0.164 37.529 38.000 -0.511 0.000 1.037 270 I HN 0.403 nan 8.210 nan 0.000 0.401 271 Y N 0.867 121.189 120.300 0.037 0.000 2.805 271 Y HA 0.406 4.955 4.550 -0.000 0.000 0.339 271 Y C -2.388 173.548 175.900 0.060 0.000 1.012 271 Y CA -3.011 55.114 58.100 0.042 0.000 1.262 271 Y CB -0.166 38.317 38.460 0.039 0.000 1.100 271 Y HN -0.059 nan 8.280 nan 0.000 0.559 272 P HA 0.024 nan 4.420 nan 0.000 0.262 272 P C -2.351 175.053 177.300 0.174 0.000 1.182 272 P CA -0.734 62.461 63.100 0.159 0.000 0.761 272 P CB 0.206 31.973 31.700 0.112 0.000 0.795 273 P HA -0.013 nan 4.420 nan 0.000 0.267 273 P C -0.057 177.354 177.300 0.185 0.000 1.201 273 P CA 0.100 63.228 63.100 0.046 0.000 0.775 273 P CB 0.424 31.928 31.700 -0.326 0.000 0.854 274 E N 1.441 121.688 120.200 0.078 0.000 2.250 274 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 274 E C 0.528 177.268 176.600 0.234 0.000 1.018 274 E CA -0.626 55.861 56.400 0.145 0.000 0.873 274 E CB 0.989 30.739 29.700 0.084 0.000 1.134 274 E HN 0.069 nan 8.360 nan 0.000 0.403 275 V N 2.740 122.791 119.914 0.229 0.000 2.370 275 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 275 V C 2.502 178.726 176.094 0.216 0.000 1.068 275 V CA 2.656 65.102 62.300 0.243 0.000 1.061 275 V CB -1.320 30.577 31.823 0.123 0.000 0.656 275 V HN 0.826 nan 8.190 nan 0.000 0.455 276 A N 0.202 123.104 122.820 0.138 0.000 1.884 276 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 276 A C 2.183 179.845 177.584 0.130 0.000 1.197 276 A CA 2.341 54.447 52.037 0.115 0.000 0.637 276 A CB -0.542 18.496 19.000 0.063 0.000 0.827 276 A HN 0.706 nan 8.150 nan 0.000 0.450 277 E N -1.243 118.982 120.200 0.042 0.000 2.072 277 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 277 E C 1.799 178.272 176.600 -0.212 0.000 0.985 277 E CA 1.263 57.606 56.400 -0.096 0.000 0.801 277 E CB -0.399 29.089 29.700 -0.354 0.000 0.750 277 E HN 0.700 nan 8.360 nan 0.000 0.452 278 F N 1.198 121.150 119.950 0.003 0.000 2.134 278 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 278 F C 2.437 178.340 175.800 0.170 0.000 1.097 278 F CA 0.894 58.937 58.000 0.070 0.000 1.264 278 F CB -0.526 38.496 39.000 0.037 0.000 1.001 278 F HN -0.148 nan 8.300 nan 0.000 0.479 279 V N -1.074 119.009 119.914 0.283 0.000 2.358 279 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 279 V C 2.010 178.244 176.094 0.234 0.000 1.047 279 V CA 1.741 64.188 62.300 0.245 0.000 1.035 279 V CB -0.975 30.968 31.823 0.200 0.000 0.658 279 V HN 0.345 nan 8.190 nan 0.000 0.452 280 Y N 2.377 122.741 120.300 0.107 0.000 2.070 280 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 280 Y C 2.054 178.036 175.900 0.137 0.000 1.148 280 Y CA 1.932 60.091 58.100 0.098 0.000 1.125 280 Y CB -0.493 38.017 38.460 0.083 0.000 0.975 280 Y HN 0.391 nan 8.280 nan 0.000 0.492 281 I N -0.024 120.609 120.570 0.106 0.000 3.492 281 I HA 0.017 4.187 4.170 -0.000 0.000 0.305 281 I C 1.120 177.378 176.117 0.235 0.000 1.256 281 I CA 1.346 62.704 61.300 0.097 0.000 1.244 281 I CB -1.645 36.522 38.000 0.279 0.000 1.001 281 I HN 0.275 nan 8.210 nan 0.000 0.536 282 T N -3.546 111.084 114.554 0.128 0.000 3.176 282 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 282 T C 0.672 175.299 174.700 -0.122 0.000 1.021 282 T CA -0.227 61.883 62.100 0.017 0.000 0.905 282 T CB -0.499 68.438 68.868 0.116 0.000 1.057 282 T HN 0.352 nan 8.240 nan 0.000 0.558 283 D N 3.895 124.208 120.400 -0.144 0.000 2.755 283 D HA -0.155 4.485 4.640 -0.000 0.000 0.227 283 D C -0.550 175.681 176.300 -0.115 0.000 1.211 283 D CA 1.012 54.915 54.000 -0.162 0.000 0.663 283 D CB -1.570 39.136 40.800 -0.156 0.000 0.983 283 D HN 0.650 nan 8.370 nan 0.000 0.407 284 D N -0.175 120.187 120.400 -0.063 0.000 2.829 284 D HA -0.213 4.427 4.640 -0.000 0.000 0.219 284 D C 1.055 177.288 176.300 -0.112 0.000 1.239 284 D CA 1.123 55.108 54.000 -0.026 0.000 0.685 284 D CB -1.396 39.421 40.800 0.027 0.000 0.950 284 D HN 0.390 nan 8.370 nan 0.000 0.398 285 T N -1.302 113.112 114.554 -0.234 0.000 2.942 285 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 285 T C 0.496 174.836 174.700 -0.601 0.000 1.062 285 T CA 0.957 62.749 62.100 -0.514 0.000 1.139 285 T CB 0.092 68.500 68.868 -0.768 0.000 0.883 285 T HN 0.307 nan 8.240 nan 0.000 0.468 286 Y N 0.933 121.233 120.300 0.001 0.000 2.536 286 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 286 Y C 0.720 176.639 175.900 0.032 0.000 1.000 286 Y CA -1.984 56.125 58.100 0.014 0.000 1.051 286 Y CB 0.786 39.255 38.460 0.017 0.000 1.259 286 Y HN -0.078 nan 8.280 nan 0.000 0.468 287 T N -2.260 112.409 114.554 0.193 0.000 2.788 287 T HA 0.192 4.542 4.350 -0.000 0.000 0.280 287 T C 1.153 175.926 174.700 0.123 0.000 0.984 287 T CA -0.709 61.466 62.100 0.125 0.000 0.972 287 T CB 1.115 70.034 68.868 0.084 0.000 1.039 287 T HN 0.794 nan 8.240 nan 0.000 0.530 288 K N 0.104 120.562 120.400 0.097 0.000 2.057 288 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 288 K C 2.081 178.716 176.600 0.058 0.000 1.050 288 K CA 1.039 57.378 56.287 0.087 0.000 0.935 288 K CB -0.177 32.369 32.500 0.076 0.000 0.715 288 K HN 0.385 nan 8.250 nan 0.000 0.439 289 K N 1.293 121.721 120.400 0.047 0.000 2.097 289 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 289 K C 2.048 178.659 176.600 0.018 0.000 1.049 289 K CA 1.543 57.846 56.287 0.026 0.000 0.933 289 K CB -0.062 32.452 32.500 0.023 0.000 0.717 289 K HN 0.286 nan 8.250 nan 0.000 0.442 290 Q N -0.789 119.032 119.800 0.035 0.000 2.123 290 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 290 Q C 1.962 177.942 176.000 -0.033 0.000 0.966 290 Q CA 1.097 56.905 55.803 0.008 0.000 0.845 290 Q CB 0.057 28.817 28.738 0.035 0.000 0.907 290 Q HN 0.030 nan 8.270 nan 0.000 0.439 291 V N 0.766 120.678 119.914 -0.004 0.000 2.252 291 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 291 V C 2.012 178.080 176.094 -0.043 0.000 1.056 291 V CA 1.565 63.850 62.300 -0.026 0.000 1.022 291 V CB -0.378 31.471 31.823 0.044 0.000 0.641 291 V HN 0.319 nan 8.190 nan 0.000 0.445 292 L N -0.720 120.495 121.223 -0.013 0.000 2.362 292 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 292 L C 2.395 179.261 176.870 -0.007 0.000 1.134 292 L CA 1.669 56.503 54.840 -0.010 0.000 0.807 292 L CB -0.641 41.420 42.059 0.002 0.000 0.927 292 L HN 0.207 nan 8.230 nan 0.000 0.447 293 R N -2.268 118.223 120.500 -0.015 0.000 2.189 293 R HA 0.012 4.352 4.340 -0.000 0.000 0.203 293 R C 1.986 178.301 176.300 0.026 0.000 1.012 293 R CA 0.703 56.801 56.100 -0.002 0.000 1.015 293 R CB -0.116 30.173 30.300 -0.017 0.000 0.938 293 R HN 0.222 nan 8.270 nan 0.000 0.472 294 M N 1.455 121.030 119.600 -0.041 0.000 2.200 294 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 294 M C 2.008 178.246 176.300 -0.105 0.000 1.066 294 M CA 1.655 56.897 55.300 -0.097 0.000 1.127 294 M CB -0.051 32.432 32.600 -0.195 0.000 1.379 294 M HN 0.052 nan 8.290 nan 0.000 0.420 295 E N -1.104 119.047 120.200 -0.081 0.000 2.023 295 E HA -0.342 4.008 4.350 -0.000 0.000 0.196 295 E C 2.014 178.554 176.600 -0.100 0.000 1.003 295 E CA 1.989 58.323 56.400 -0.109 0.000 0.809 295 E CB -0.525 29.125 29.700 -0.083 0.000 0.755 295 E HN 0.733 nan 8.360 nan 0.000 0.449 296 H N 0.094 119.095 119.070 -0.115 0.000 2.289 296 H HA -0.203 4.353 4.556 -0.000 0.000 0.294 296 H C 2.109 177.384 175.328 -0.088 0.000 1.095 296 H CA 2.237 58.231 56.048 -0.090 0.000 1.256 296 H CB -0.361 29.381 29.762 -0.034 0.000 1.359 296 H HN 0.280 nan 8.280 nan 0.000 0.487 297 L N -0.289 120.962 121.223 0.046 0.000 2.131 297 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 297 L C 2.253 179.160 176.870 0.063 0.000 1.092 297 L CA 1.152 56.027 54.840 0.059 0.000 0.759 297 L CB -0.389 41.756 42.059 0.143 0.000 0.903 297 L HN 0.252 nan 8.230 nan 0.000 0.435 298 V N -0.534 119.340 119.914 -0.067 0.000 2.358 298 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 298 V C 2.470 178.431 176.094 -0.222 0.000 1.047 298 V CA 1.782 64.036 62.300 -0.078 0.000 1.035 298 V CB -0.573 31.095 31.823 -0.258 0.000 0.658 298 V HN 0.413 nan 8.190 nan 0.000 0.452 299 L N -0.072 120.899 121.223 -0.419 0.000 2.187 299 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 299 L C 2.414 178.917 176.870 -0.611 0.000 1.100 299 L CA 1.731 56.098 54.840 -0.788 0.000 0.765 299 L CB -0.607 40.700 42.059 -1.254 0.000 0.904 299 L HN 0.375 nan 8.230 nan 0.000 0.437 300 K N -1.135 119.075 120.400 -0.317 0.000 2.284 300 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 300 K C 1.977 178.523 176.600 -0.088 0.000 1.048 300 K CA 0.428 56.636 56.287 -0.132 0.000 0.987 300 K CB 0.033 32.480 32.500 -0.088 0.000 0.800 300 K HN 0.044 nan 8.250 nan 0.000 0.486 301 V N 2.048 121.918 119.914 -0.075 0.000 2.427 301 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 301 V C 1.887 177.922 176.094 -0.098 0.000 1.051 301 V CA 1.445 63.679 62.300 -0.110 0.000 1.048 301 V CB -0.332 31.369 31.823 -0.202 0.000 0.666 301 V HN 0.276 nan 8.190 nan 0.000 0.456 302 L N 0.602 121.759 121.223 -0.110 0.000 2.591 302 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 302 L C 1.462 178.273 176.870 -0.098 0.000 1.133 302 L CA 0.847 55.609 54.840 -0.131 0.000 0.880 302 L CB -0.847 41.072 42.059 -0.233 0.000 1.033 302 L HN 0.666 nan 8.230 nan 0.000 0.450 303 T N -3.592 110.930 114.554 -0.052 0.000 4.040 303 T HA -0.347 4.003 4.350 -0.000 0.000 0.341 303 T C 0.418 175.253 174.700 0.225 0.000 0.758 303 T CA 0.872 63.029 62.100 0.095 0.000 1.893 303 T CB -2.647 66.259 68.868 0.064 0.000 1.886 303 T HN 0.389 nan 8.240 nan 0.000 0.833 304 F N -1.273 118.606 119.950 -0.119 0.000 2.840 304 F HA -0.140 4.387 4.527 0.000 0.000 0.310 304 F C 0.510 176.245 175.800 -0.109 0.000 0.688 304 F CA 1.035 58.968 58.000 -0.113 0.000 1.286 304 F CB -1.578 37.381 39.000 -0.069 0.000 1.612 304 F HN 0.488 nan 8.300 nan 0.000 0.335 305 D N 2.101 122.489 120.400 -0.020 0.000 2.517 305 D HA 0.284 4.924 4.640 -0.000 0.000 0.220 305 D C 1.251 177.456 176.300 -0.159 0.000 1.158 305 D CA -0.003 53.973 54.000 -0.040 0.000 0.992 305 D CB 0.318 41.100 40.800 -0.030 0.000 1.058 305 D HN 0.358 nan 8.370 nan 0.000 0.516 306 L N 0.445 121.546 121.223 -0.202 0.000 2.554 306 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 306 L C 1.485 178.043 176.870 -0.520 0.000 1.104 306 L CA 0.087 54.676 54.840 -0.418 0.000 0.866 306 L CB 0.225 41.995 42.059 -0.481 0.000 1.047 306 L HN 0.158 nan 8.230 nan 0.000 0.468 307 A N 1.361 123.952 122.820 -0.381 0.000 3.051 307 A HA 0.490 4.810 4.320 -0.000 0.000 0.257 307 A C 0.790 178.310 177.584 -0.106 0.000 1.785 307 A CA -0.063 51.822 52.037 -0.254 0.000 1.420 307 A CB -0.803 18.262 19.000 0.110 0.000 1.063 307 A HN 0.227 nan 8.150 nan 0.000 0.630 308 A N 1.697 124.456 122.820 -0.102 0.000 2.340 308 A HA 0.647 4.967 4.320 -0.000 0.000 0.268 308 A C -2.498 175.059 177.584 -0.045 0.000 1.100 308 A CA -1.521 50.495 52.037 -0.035 0.000 0.803 308 A CB 0.012 19.025 19.000 0.023 0.000 1.043 308 A HN 0.425 nan 8.150 nan 0.000 0.488 309 P HA 0.300 nan 4.420 nan 0.000 0.271 309 P C -0.034 177.262 177.300 -0.007 0.000 1.216 309 P CA 0.193 63.250 63.100 -0.072 0.000 0.776 309 P CB 0.970 32.653 31.700 -0.029 0.000 0.881 310 T N -2.158 112.364 114.554 -0.054 0.000 2.864 310 T HA 0.293 4.643 4.350 -0.000 0.000 0.289 310 T C 0.970 175.671 174.700 0.001 0.000 1.082 310 T CA -0.728 61.373 62.100 0.002 0.000 1.009 310 T CB 0.495 69.322 68.868 -0.068 0.000 1.234 310 T HN -0.050 nan 8.240 nan 0.000 0.526 311 V N 1.354 121.273 119.914 0.008 0.000 2.332 311 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 311 V C 2.759 178.722 176.094 -0.219 0.000 1.055 311 V CA 2.536 64.824 62.300 -0.020 0.000 1.038 311 V CB -1.295 30.572 31.823 0.074 0.000 0.651 311 V HN 1.016 nan 8.190 nan 0.000 0.450 312 N N -0.135 118.272 118.700 -0.488 0.000 2.223 312 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 312 N C 1.881 177.181 175.510 -0.351 0.000 1.016 312 N CA 1.469 54.251 53.050 -0.446 0.000 0.863 312 N CB -0.102 38.052 38.487 -0.555 0.000 0.983 312 N HN 0.581 nan 8.380 nan 0.000 0.429 313 Q N -1.316 118.285 119.800 -0.331 0.000 2.123 313 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 313 Q C 1.321 177.007 176.000 -0.523 0.000 0.966 313 Q CA 1.148 56.712 55.803 -0.397 0.000 0.845 313 Q CB -0.057 28.420 28.738 -0.435 0.000 0.907 313 Q HN 0.425 nan 8.270 nan 0.000 0.439 314 F N 0.368 120.089 119.950 -0.382 0.000 2.128 314 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 314 F C 1.994 177.213 175.800 -0.969 0.000 1.100 314 F CA 0.834 58.475 58.000 -0.598 0.000 1.260 314 F CB -0.443 38.279 39.000 -0.465 0.000 1.009 314 F HN -0.004 nan 8.300 nan 0.000 0.476 315 L N -0.687 120.139 121.223 -0.662 0.000 1.990 315 L HA -0.301 4.038 4.340 -0.000 0.000 0.213 315 L C 2.489 178.559 176.870 -1.333 0.000 1.072 315 L CA 1.943 56.210 54.840 -0.954 0.000 0.755 315 L CB -1.155 40.439 42.059 -0.775 0.000 0.889 315 L HN 0.144 nan 8.230 nan 0.000 0.432 316 T N -1.165 112.844 114.554 -0.909 0.000 2.720 316 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 316 T C 1.902 176.402 174.700 -0.332 0.000 1.037 316 T CA 1.460 63.251 62.100 -0.516 0.000 1.144 316 T CB -0.104 68.597 68.868 -0.279 0.000 0.864 316 T HN 0.362 nan 8.240 nan 0.000 0.444 317 Q N -0.752 118.839 119.800 -0.349 0.000 2.119 317 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 317 Q C 2.020 178.004 176.000 -0.026 0.000 0.972 317 Q CA 1.188 56.892 55.803 -0.166 0.000 0.847 317 Q CB -0.107 28.568 28.738 -0.105 0.000 0.903 317 Q HN 0.595 nan 8.270 nan 0.000 0.433 318 Y N -1.134 118.979 120.300 -0.311 0.000 2.352 318 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 318 Y C 1.848 177.449 175.900 -0.497 0.000 1.136 318 Y CA 0.209 58.008 58.100 -0.501 0.000 1.227 318 Y CB -0.543 37.503 38.460 -0.689 0.000 0.991 318 Y HN 0.118 nan 8.280 nan 0.000 0.545 319 F N -0.343 119.446 119.950 -0.269 0.000 2.216 319 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 319 F C 2.080 177.892 175.800 0.019 0.000 1.085 319 F CA 0.400 58.316 58.000 -0.141 0.000 1.326 319 F CB -1.377 37.600 39.000 -0.039 0.000 1.027 319 F HN 0.044 nan 8.300 nan 0.000 0.497 320 L N -0.973 120.389 121.223 0.232 0.000 2.456 320 L HA -0.185 4.155 4.340 -0.000 0.000 0.224 320 L C 1.858 178.816 176.870 0.147 0.000 1.148 320 L CA 0.948 55.896 54.840 0.180 0.000 0.825 320 L CB -0.660 41.491 42.059 0.153 0.000 0.937 320 L HN 0.284 nan 8.230 nan 0.000 0.450 321 H N -0.440 118.680 119.070 0.084 0.000 2.551 321 H HA 0.136 4.692 4.556 -0.000 0.000 0.271 321 H C 0.351 175.770 175.328 0.152 0.000 0.984 321 H CA -0.259 55.838 56.048 0.080 0.000 1.164 321 H CB 0.425 30.201 29.762 0.023 0.000 1.437 321 H HN 0.513 nan 8.280 nan 0.000 0.550 322 Q N 1.212 121.197 119.800 0.309 0.000 2.417 322 Q HA 0.211 4.551 4.340 -0.000 0.000 0.241 322 Q C -0.225 175.852 176.000 0.128 0.000 1.008 322 Q CA 0.089 56.047 55.803 0.259 0.000 0.901 322 Q CB 1.127 30.010 28.738 0.240 0.000 1.259 322 Q HN 0.266 nan 8.270 nan 0.000 0.489 323 Q N 1.795 121.650 119.800 0.093 0.000 2.325 323 Q HA 0.353 4.693 4.340 -0.000 0.000 0.270 323 Q C -2.111 173.909 176.000 0.033 0.000 1.020 323 Q CA -1.966 53.866 55.803 0.049 0.000 0.785 323 Q CB 1.336 30.096 28.738 0.036 0.000 1.259 323 Q HN 0.524 nan 8.270 nan 0.000 0.452 324 P HA 0.005 nan 4.420 nan 0.000 0.273 324 P C -0.723 176.595 177.300 0.031 0.000 1.252 324 P CA -0.389 62.725 63.100 0.024 0.000 0.809 324 P CB 0.316 32.023 31.700 0.012 0.000 1.017 325 A N 0.884 123.721 122.820 0.028 0.000 2.540 325 A HA 0.139 4.458 4.320 -0.000 0.000 0.239 325 A C 0.511 178.086 177.584 -0.016 0.000 1.061 325 A CA 0.009 52.058 52.037 0.020 0.000 0.758 325 A CB -0.798 18.209 19.000 0.011 0.000 0.991 325 A HN 0.625 nan 8.150 nan 0.000 0.502 326 N N 1.700 120.378 118.700 -0.037 0.000 2.483 326 N HA 0.122 4.862 4.740 -0.000 0.000 0.267 326 N C 0.540 175.962 175.510 -0.147 0.000 0.998 326 N CA -0.145 52.861 53.050 -0.074 0.000 0.918 326 N CB 1.353 39.809 38.487 -0.051 0.000 1.215 326 N HN 0.699 nan 8.380 nan 0.000 0.500 327 C N 4.204 123.387 119.300 -0.195 0.000 2.472 327 C HA 0.209 4.669 4.460 -0.000 0.000 0.278 327 C C 1.903 176.654 174.990 -0.399 0.000 1.447 327 C CA 0.397 59.221 59.018 -0.324 0.000 1.773 327 C CB -0.667 26.872 27.740 -0.335 0.000 1.793 327 C HN 0.715 nan 8.230 nan 0.000 0.544 328 K N 0.668 120.908 120.400 -0.266 0.000 2.076 328 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 328 K C 2.102 178.663 176.600 -0.066 0.000 1.051 328 K CA 1.390 57.596 56.287 -0.135 0.000 0.949 328 K CB -0.099 32.363 32.500 -0.063 0.000 0.726 328 K HN 0.423 nan 8.250 nan 0.000 0.443 329 V N 2.054 121.915 119.914 -0.088 0.000 2.255 329 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 329 V C 1.990 178.026 176.094 -0.097 0.000 1.051 329 V CA 1.885 64.154 62.300 -0.052 0.000 1.018 329 V CB -0.415 31.385 31.823 -0.038 0.000 0.641 329 V HN 0.366 nan 8.190 nan 0.000 0.445 330 E N -0.076 119.909 120.200 -0.359 0.000 2.038 330 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 330 E C 2.449 178.980 176.600 -0.115 0.000 1.000 330 E CA 1.760 57.648 56.400 -0.852 0.000 0.803 330 E CB -0.381 28.804 29.700 -0.859 0.000 0.750 330 E HN 0.468 nan 8.360 nan 0.000 0.448 331 S N 0.807 116.529 115.700 0.038 0.000 2.370 331 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 331 S C 1.886 176.637 174.600 0.252 0.000 1.033 331 S CA 0.765 59.142 58.200 0.296 0.000 1.011 331 S CB -0.177 63.254 63.200 0.386 0.000 0.852 331 S HN 0.120 nan 8.310 nan 0.000 0.457 332 L N 1.381 122.686 121.223 0.137 0.000 2.217 332 L HA 0.155 4.495 4.340 -0.000 0.000 0.211 332 L C 2.175 179.117 176.870 0.120 0.000 1.107 332 L CA 1.533 56.427 54.840 0.091 0.000 0.783 332 L CB -0.887 41.203 42.059 0.052 0.000 0.919 332 L HN 0.237 nan 8.230 nan 0.000 0.442 333 A N -0.711 122.241 122.820 0.219 0.000 1.898 333 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 333 A C 2.255 179.986 177.584 0.245 0.000 1.181 333 A CA 1.845 54.075 52.037 0.323 0.000 0.620 333 A CB -0.472 18.932 19.000 0.672 0.000 0.819 333 A HN 0.465 nan 8.150 nan 0.000 0.442 334 M N -1.762 118.022 119.600 0.307 0.000 2.082 334 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 334 M C 2.192 178.461 176.300 -0.052 0.000 1.069 334 M CA 2.084 57.521 55.300 0.228 0.000 1.102 334 M CB -0.589 32.255 32.600 0.408 0.000 1.336 334 M HN 0.581 nan 8.290 nan 0.000 0.404 335 F N 1.183 120.781 119.950 -0.587 0.000 2.134 335 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 335 F C 1.815 177.295 175.800 -0.533 0.000 1.097 335 F CA 1.493 58.818 58.000 -1.125 0.000 1.264 335 F CB -0.241 38.053 39.000 -1.176 0.000 1.001 335 F HN -0.027 nan 8.300 nan 0.000 0.479 336 L N -0.411 120.508 121.223 -0.507 0.000 2.131 336 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 336 L C 2.805 179.460 176.870 -0.360 0.000 1.087 336 L CA 1.030 55.567 54.840 -0.505 0.000 0.767 336 L CB -1.462 40.422 42.059 -0.291 0.000 0.917 336 L HN 0.281 nan 8.230 nan 0.000 0.441 337 G N -0.296 108.397 108.800 -0.177 0.000 2.418 337 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 337 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 337 G C 1.461 176.289 174.900 -0.119 0.000 1.158 337 G CA 0.752 45.808 45.100 -0.074 0.000 0.771 337 G HN 0.404 nan 8.290 nan 0.000 0.545 338 E N -0.069 120.037 120.200 -0.157 0.000 2.110 338 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 338 E C 2.474 178.852 176.600 -0.371 0.000 0.988 338 E CA 0.460 56.728 56.400 -0.220 0.000 0.804 338 E CB -0.189 29.448 29.700 -0.105 0.000 0.745 338 E HN 0.454 nan 8.360 nan 0.000 0.458 339 L N 0.727 121.629 121.223 -0.535 0.000 2.083 339 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 339 L C 2.742 179.328 176.870 -0.473 0.000 1.083 339 L CA 1.287 55.816 54.840 -0.519 0.000 0.752 339 L CB -0.568 41.126 42.059 -0.609 0.000 0.899 339 L HN 0.239 nan 8.230 nan 0.000 0.433 340 S N 0.308 115.659 115.700 -0.581 0.000 2.420 340 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 340 S C 1.959 176.330 174.600 -0.382 0.000 1.023 340 S CA 1.126 58.815 58.200 -0.852 0.000 0.991 340 S CB -0.662 62.045 63.200 -0.822 0.000 0.792 340 S HN 0.412 nan 8.310 nan 0.000 0.488 341 L N 0.524 121.586 121.223 -0.269 0.000 2.079 341 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 341 L C 2.639 179.450 176.870 -0.098 0.000 1.081 341 L CA 1.181 55.914 54.840 -0.178 0.000 0.752 341 L CB -0.605 41.286 42.059 -0.280 0.000 0.896 341 L HN 0.359 nan 8.230 nan 0.000 0.433 342 I N -0.666 119.828 120.570 -0.127 0.000 2.315 342 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 342 I C 0.347 176.484 176.117 0.034 0.000 1.117 342 I CA 1.264 62.522 61.300 -0.071 0.000 1.404 342 I CB -0.485 37.405 38.000 -0.183 0.000 1.071 342 I HN 0.198 nan 8.210 nan 0.000 0.419 343 D N 1.023 121.478 120.400 0.092 0.000 2.472 343 D HA 0.345 4.985 4.640 -0.000 0.000 0.234 343 D C 1.130 177.538 176.300 0.179 0.000 1.088 343 D CA -0.008 54.100 54.000 0.179 0.000 0.882 343 D CB 1.797 42.764 40.800 0.280 0.000 1.037 343 D HN 0.015 nan 8.370 nan 0.000 0.520 344 A N 2.463 125.336 122.820 0.090 0.000 2.032 344 A HA -0.180 4.139 4.320 -0.000 0.000 0.221 344 A C 1.102 178.666 177.584 -0.032 0.000 1.165 344 A CA 1.237 53.291 52.037 0.027 0.000 0.645 344 A CB 0.066 19.033 19.000 -0.056 0.000 0.807 344 A HN 0.354 nan 8.150 nan 0.000 0.453 345 D N -1.455 118.924 120.400 -0.036 0.000 2.479 345 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 345 D C -1.886 174.341 176.300 -0.121 0.000 1.119 345 D CA -1.742 52.197 54.000 -0.101 0.000 0.922 345 D CB 1.266 42.010 40.800 -0.094 0.000 1.014 345 D HN 0.215 nan 8.370 nan 0.000 0.510 346 P HA 0.049 nan 4.420 nan 0.000 0.289 346 P C 0.848 177.846 177.300 -0.504 0.000 1.239 346 P CA -0.014 62.821 63.100 -0.441 0.000 0.915 346 P CB 0.432 31.843 31.700 -0.482 0.000 1.400 347 Y N 0.409 120.720 120.300 0.020 0.000 2.256 347 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 347 Y C 2.096 177.998 175.900 0.004 0.000 1.155 347 Y CA 0.649 58.797 58.100 0.080 0.000 1.203 347 Y CB -1.335 37.181 38.460 0.093 0.000 0.980 347 Y HN -0.143 nan 8.280 nan 0.000 0.530 348 L N 0.380 121.618 121.223 0.027 0.000 2.642 348 L HA -0.136 4.204 4.340 -0.000 0.000 0.236 348 L C 1.471 178.286 176.870 -0.092 0.000 1.169 348 L CA 1.335 56.177 54.840 0.002 0.000 0.851 348 L CB -0.753 41.302 42.059 -0.006 0.000 0.968 348 L HN 0.188 nan 8.230 nan 0.000 0.453 349 K N -2.014 118.223 120.400 -0.271 0.000 2.361 349 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 349 K C -0.516 175.904 176.600 -0.299 0.000 1.032 349 K CA 0.154 56.218 56.287 -0.373 0.000 1.048 349 K CB 0.317 32.409 32.500 -0.680 0.000 0.842 349 K HN 0.056 nan 8.250 nan 0.000 0.526 350 Y N 0.829 121.120 120.300 -0.015 0.000 2.377 350 Y HA 0.338 4.888 4.550 -0.000 0.000 0.339 350 Y C 0.228 176.135 175.900 0.011 0.000 1.011 350 Y CA -1.387 56.704 58.100 -0.014 0.000 1.093 350 Y CB 0.821 39.279 38.460 -0.003 0.000 1.201 350 Y HN -0.210 nan 8.280 nan 0.000 0.455 351 L N 4.954 126.267 121.223 0.151 0.000 2.417 351 L HA 0.192 4.532 4.340 -0.000 0.000 0.268 351 L C -1.408 175.491 176.870 0.049 0.000 1.158 351 L CA -1.587 53.295 54.840 0.071 0.000 0.819 351 L CB 0.805 42.874 42.059 0.017 0.000 1.112 351 L HN 0.442 nan 8.230 nan 0.000 0.458 352 P HA -0.216 nan 4.420 nan 0.000 0.216 352 P C 1.612 178.881 177.300 -0.053 0.000 1.154 352 P CA 1.583 64.735 63.100 0.087 0.000 0.865 352 P CB 0.149 31.988 31.700 0.232 0.000 0.789 353 S N -1.573 113.893 115.700 -0.389 0.000 2.402 353 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 353 S C 1.952 176.544 174.600 -0.014 0.000 1.021 353 S CA 1.363 59.196 58.200 -0.612 0.000 0.974 353 S CB -1.567 61.036 63.200 -0.995 0.000 0.800 353 S HN -0.032 nan 8.310 nan 0.000 0.484 354 V N 1.737 121.560 119.914 -0.152 0.000 2.407 354 V HA -0.001 4.119 4.120 -0.000 0.000 0.245 354 V C 2.417 178.406 176.094 -0.174 0.000 1.041 354 V CA 1.526 63.638 62.300 -0.315 0.000 1.040 354 V CB -0.666 30.927 31.823 -0.383 0.000 0.671 354 V HN 0.467 nan 8.190 nan 0.000 0.455 355 I N 0.702 121.242 120.570 -0.051 0.000 2.202 355 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 355 I C 2.701 178.851 176.117 0.054 0.000 1.091 355 I CA 1.446 62.742 61.300 -0.007 0.000 1.368 355 I CB -0.664 37.374 38.000 0.063 0.000 1.058 355 I HN 0.246 nan 8.210 nan 0.000 0.410 356 A N 1.118 124.004 122.820 0.110 0.000 1.917 356 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 356 A C 2.443 180.308 177.584 0.468 0.000 1.182 356 A CA 2.132 54.299 52.037 0.216 0.000 0.633 356 A CB -1.600 17.440 19.000 0.066 0.000 0.819 356 A HN 0.478 nan 8.150 nan 0.000 0.448 357 G N -0.469 108.578 108.800 0.412 0.000 2.514 357 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 357 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 357 G C 1.836 176.760 174.900 0.040 0.000 1.198 357 G CA 1.972 47.152 45.100 0.134 0.000 0.780 357 G HN 0.918 nan 8.290 nan 0.000 0.565 358 A N 1.189 123.965 122.820 -0.073 0.000 1.873 358 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 358 A C 2.867 180.531 177.584 0.133 0.000 1.193 358 A CA 2.903 54.918 52.037 -0.036 0.000 0.629 358 A CB -1.034 17.903 19.000 -0.104 0.000 0.826 358 A HN 1.025 nan 8.150 nan 0.000 0.447 359 A N -1.729 121.185 122.820 0.155 0.000 1.933 359 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 359 A C 2.028 179.818 177.584 0.344 0.000 1.175 359 A CA 1.697 53.845 52.037 0.185 0.000 0.628 359 A CB -0.653 18.438 19.000 0.151 0.000 0.814 359 A HN 0.674 nan 8.150 nan 0.000 0.444 360 F N -0.085 120.065 119.950 0.334 0.000 2.325 360 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 360 F C 2.005 178.026 175.800 0.367 0.000 1.090 360 F CA 1.567 59.828 58.000 0.436 0.000 1.392 360 F CB -0.564 38.810 39.000 0.624 0.000 1.053 360 F HN 0.519 nan 8.300 nan 0.000 0.521 361 H N -0.793 118.416 119.070 0.232 0.000 2.343 361 H HA -0.059 4.497 4.556 -0.000 0.000 0.303 361 H C 2.100 177.466 175.328 0.063 0.000 1.068 361 H CA 1.891 57.995 56.048 0.092 0.000 1.359 361 H CB -0.423 29.379 29.762 0.067 0.000 1.402 361 H HN 0.198 nan 8.280 nan 0.000 0.515 362 L N 0.623 121.894 121.223 0.081 0.000 2.046 362 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 362 L C 2.416 179.327 176.870 0.070 0.000 1.077 362 L CA 1.913 56.811 54.840 0.096 0.000 0.747 362 L CB -1.497 40.665 42.059 0.172 0.000 0.896 362 L HN 0.460 nan 8.230 nan 0.000 0.432 363 A N -0.811 122.039 122.820 0.050 0.000 1.835 363 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 363 A C 2.284 179.841 177.584 -0.046 0.000 1.199 363 A CA 1.945 54.005 52.037 0.037 0.000 0.615 363 A CB -1.121 17.945 19.000 0.110 0.000 0.838 363 A HN 0.385 nan 8.150 nan 0.000 0.444 364 L N -1.846 119.266 121.223 -0.184 0.000 2.043 364 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 364 L C 2.409 179.211 176.870 -0.113 0.000 1.075 364 L CA 2.243 56.952 54.840 -0.217 0.000 0.752 364 L CB -0.653 41.166 42.059 -0.400 0.000 0.891 364 L HN 0.571 nan 8.230 nan 0.000 0.432 365 Y N -0.216 119.910 120.300 -0.291 0.000 2.145 365 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 365 Y C 2.562 178.403 175.900 -0.098 0.000 1.145 365 Y CA 2.172 60.135 58.100 -0.228 0.000 1.148 365 Y CB -0.772 37.497 38.460 -0.318 0.000 0.981 365 Y HN 0.167 nan 8.280 nan 0.000 0.507 366 T N -0.739 113.769 114.554 -0.076 0.000 2.746 366 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 366 T C 2.039 176.684 174.700 -0.093 0.000 1.039 366 T CA 1.795 63.853 62.100 -0.070 0.000 1.142 366 T CB -0.603 68.342 68.868 0.129 0.000 0.866 366 T HN 0.179 nan 8.240 nan 0.000 0.444 367 V N 1.249 121.125 119.914 -0.063 0.000 2.492 367 V HA -0.009 4.111 4.120 -0.000 0.000 0.241 367 V C 2.750 178.798 176.094 -0.075 0.000 1.041 367 V CA 1.844 64.113 62.300 -0.052 0.000 1.057 367 V CB -0.269 31.536 31.823 -0.030 0.000 0.711 367 V HN 0.685 nan 8.190 nan 0.000 0.468 368 T N -3.974 110.527 114.554 -0.088 0.000 2.971 368 T HA 0.362 4.712 4.350 -0.000 0.000 0.252 368 T C 1.563 176.207 174.700 -0.093 0.000 1.022 368 T CA 1.222 63.276 62.100 -0.077 0.000 0.980 368 T CB 1.080 69.914 68.868 -0.055 0.000 1.044 368 T HN 0.878 nan 8.240 nan 0.000 0.501 369 G N 1.258 109.969 108.800 -0.148 0.000 2.241 369 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 369 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 369 G C 0.026 174.967 174.900 0.067 0.000 0.998 369 G CA 0.195 45.206 45.100 -0.148 0.000 0.621 369 G HN 0.722 nan 8.290 nan 0.000 0.519 370 Q N 0.494 120.319 119.800 0.041 0.000 2.396 370 Q HA 0.679 5.019 4.340 -0.000 0.000 0.221 370 Q C 0.180 176.229 176.000 0.083 0.000 1.025 370 Q CA 0.223 56.065 55.803 0.064 0.000 0.946 370 Q CB 1.036 29.780 28.738 0.010 0.000 1.224 370 Q HN 0.284 nan 8.270 nan 0.000 0.539 371 S N -0.590 115.175 115.700 0.110 0.000 2.726 371 S HA 0.269 4.739 4.470 -0.000 0.000 0.308 371 S C -1.212 173.541 174.600 0.255 0.000 1.115 371 S CA -0.844 57.487 58.200 0.219 0.000 0.965 371 S CB 0.635 64.010 63.200 0.291 0.000 1.145 371 S HN 0.607 nan 8.310 nan 0.000 0.532 372 W N 5.592 127.060 121.300 0.279 0.000 2.703 372 W HA 0.019 4.679 4.660 -0.000 0.000 0.356 372 W C -2.495 174.075 176.519 0.083 0.000 1.361 372 W CA -0.782 56.655 57.345 0.153 0.000 1.322 372 W CB -0.085 29.418 29.460 0.071 0.000 1.402 372 W HN 0.354 nan 8.180 nan 0.000 0.579 373 P HA -0.070 nan 4.420 nan 0.000 0.274 373 P C 0.387 177.547 177.300 -0.234 0.000 1.237 373 P CA 0.320 63.333 63.100 -0.145 0.000 0.793 373 P CB 0.967 32.617 31.700 -0.083 0.000 0.977 374 E N 1.746 121.897 120.200 -0.081 0.000 2.110 374 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 374 E C 1.762 178.318 176.600 -0.073 0.000 0.988 374 E CA 2.327 58.697 56.400 -0.049 0.000 0.804 374 E CB -0.981 28.717 29.700 -0.003 0.000 0.745 374 E HN 0.412 nan 8.360 nan 0.000 0.458 375 S N 0.390 116.064 115.700 -0.044 0.000 2.382 375 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 375 S C 2.111 176.640 174.600 -0.118 0.000 1.027 375 S CA 1.283 59.496 58.200 0.021 0.000 0.991 375 S CB -0.699 62.605 63.200 0.173 0.000 0.823 375 S HN 0.368 nan 8.310 nan 0.000 0.469 376 L N 0.458 121.408 121.223 -0.455 0.000 2.291 376 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 376 L C 2.452 179.064 176.870 -0.431 0.000 1.120 376 L CA 0.732 55.084 54.840 -0.812 0.000 0.799 376 L CB -0.507 40.605 42.059 -1.578 0.000 0.925 376 L HN 0.318 nan 8.230 nan 0.000 0.446 377 I N -0.438 119.988 120.570 -0.240 0.000 2.179 377 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 377 I C 2.741 178.865 176.117 0.012 0.000 1.088 377 I CA 1.312 62.662 61.300 0.083 0.000 1.357 377 I CB -0.200 37.871 38.000 0.118 0.000 1.051 377 I HN 0.174 nan 8.210 nan 0.000 0.409 378 R N 0.464 120.944 120.500 -0.034 0.000 2.081 378 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 378 R C 2.364 178.639 176.300 -0.042 0.000 1.131 378 R CA 1.370 57.458 56.100 -0.020 0.000 0.960 378 R CB -0.181 30.115 30.300 -0.006 0.000 0.856 378 R HN 0.278 nan 8.270 nan 0.000 0.436 379 K N 0.061 120.403 120.400 -0.097 0.000 2.076 379 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 379 K C 1.847 178.342 176.600 -0.174 0.000 1.051 379 K CA 1.790 57.986 56.287 -0.150 0.000 0.949 379 K CB 0.115 32.468 32.500 -0.243 0.000 0.726 379 K HN 0.242 nan 8.250 nan 0.000 0.443 380 T N -3.857 110.594 114.554 -0.172 0.000 3.044 380 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 380 T C 1.462 175.961 174.700 -0.336 0.000 1.073 380 T CA 0.779 62.749 62.100 -0.217 0.000 1.125 380 T CB 0.252 68.986 68.868 -0.224 0.000 0.908 380 T HN 0.398 nan 8.240 nan 0.000 0.480 381 G N 0.689 109.421 108.800 -0.113 0.000 2.184 381 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 381 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 381 G C -0.202 174.748 174.900 0.084 0.000 0.975 381 G CA 0.303 45.381 45.100 -0.036 0.000 0.642 381 G HN 0.607 nan 8.290 nan 0.000 0.536 382 Y N 1.963 122.348 120.300 0.141 0.000 2.304 382 Y HA 0.601 5.150 4.550 -0.000 0.000 0.328 382 Y C 1.213 177.163 175.900 0.084 0.000 1.123 382 Y CA -0.576 57.540 58.100 0.027 0.000 1.218 382 Y CB 1.202 39.584 38.460 -0.130 0.000 1.207 382 Y HN 0.317 nan 8.280 nan 0.000 0.495 383 T N -0.922 113.663 114.554 0.051 0.000 2.858 383 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 383 T C 0.719 175.247 174.700 -0.287 0.000 1.052 383 T CA -0.856 61.238 62.100 -0.009 0.000 1.009 383 T CB 1.203 70.083 68.868 0.020 0.000 1.241 383 T HN 0.275 nan 8.240 nan 0.000 0.542 384 L N 0.559 121.655 121.223 -0.211 0.000 2.042 384 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 384 L C 2.650 179.371 176.870 -0.249 0.000 1.076 384 L CA 1.807 56.459 54.840 -0.314 0.000 0.749 384 L CB -1.403 40.504 42.059 -0.254 0.000 0.893 384 L HN 0.879 nan 8.230 nan 0.000 0.432 385 E N -0.656 119.451 120.200 -0.154 0.000 2.077 385 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 385 E C 2.243 178.755 176.600 -0.147 0.000 0.989 385 E CA 1.556 57.881 56.400 -0.125 0.000 0.800 385 E CB -0.060 29.598 29.700 -0.070 0.000 0.746 385 E HN 0.506 nan 8.360 nan 0.000 0.452 386 S N 0.163 115.767 115.700 -0.160 0.000 2.356 386 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 386 S C 1.998 176.413 174.600 -0.309 0.000 1.032 386 S CA 1.294 59.378 58.200 -0.192 0.000 1.005 386 S CB -0.377 62.714 63.200 -0.183 0.000 0.867 386 S HN 0.263 nan 8.310 nan 0.000 0.449 387 L N 1.175 122.153 121.223 -0.409 0.000 2.395 387 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 387 L C 2.398 179.052 176.870 -0.360 0.000 1.130 387 L CA 0.583 55.139 54.840 -0.474 0.000 0.826 387 L CB -0.445 41.238 42.059 -0.626 0.000 0.941 387 L HN 0.237 nan 8.230 nan 0.000 0.451 388 K N 0.992 121.226 120.400 -0.277 0.000 2.034 388 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 388 K C -0.498 176.011 176.600 -0.151 0.000 1.051 388 K CA 2.022 58.191 56.287 -0.197 0.000 0.931 388 K CB -0.893 31.517 32.500 -0.149 0.000 0.715 388 K HN 0.126 nan 8.250 nan 0.000 0.446 389 P HA -0.235 nan 4.420 nan 0.000 0.215 389 P C 1.502 178.730 177.300 -0.120 0.000 1.163 389 P CA 1.361 64.427 63.100 -0.056 0.000 0.894 389 P CB -0.170 31.537 31.700 0.012 0.000 0.791 390 C N -1.312 117.723 119.300 -0.441 0.000 2.446 390 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 390 C C 2.550 177.383 174.990 -0.262 0.000 1.275 390 C CA 0.460 59.031 59.018 -0.745 0.000 1.727 390 C CB -2.037 25.095 27.740 -1.013 0.000 2.010 390 C HN 0.084 nan 8.230 nan 0.000 0.486 391 L N 0.882 121.980 121.223 -0.208 0.000 1.994 391 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 391 L C 2.532 179.424 176.870 0.035 0.000 1.071 391 L CA 2.143 56.936 54.840 -0.079 0.000 0.745 391 L CB -1.274 40.701 42.059 -0.140 0.000 0.892 391 L HN 0.307 nan 8.230 nan 0.000 0.431 392 M N -0.823 118.789 119.600 0.020 0.000 2.088 392 M HA -0.254 4.226 4.480 -0.000 0.000 0.256 392 M C 1.986 178.362 176.300 0.127 0.000 1.071 392 M CA 1.666 57.022 55.300 0.093 0.000 1.097 392 M CB -1.562 31.066 32.600 0.047 0.000 1.315 392 M HN 0.235 nan 8.290 nan 0.000 0.406 393 D N 0.435 120.888 120.400 0.088 0.000 2.088 393 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 393 D C 2.110 178.546 176.300 0.227 0.000 0.992 393 D CA 1.111 55.175 54.000 0.106 0.000 0.831 393 D CB -0.451 40.374 40.800 0.042 0.000 0.973 393 D HN 0.175 nan 8.370 nan 0.000 0.447 394 L N 0.720 122.121 121.223 0.297 0.000 2.089 394 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 394 L C 2.259 179.302 176.870 0.288 0.000 1.079 394 L CA 1.852 56.874 54.840 0.304 0.000 0.758 394 L CB -0.821 41.349 42.059 0.186 0.000 0.891 394 L HN 0.167 nan 8.230 nan 0.000 0.433 395 H N -1.184 117.989 119.070 0.171 0.000 2.321 395 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 395 H C 2.138 177.573 175.328 0.178 0.000 1.087 395 H CA 1.908 58.072 56.048 0.194 0.000 1.319 395 H CB 0.092 29.938 29.762 0.141 0.000 1.379 395 H HN 0.381 nan 8.280 nan 0.000 0.501 396 Q N -0.437 119.348 119.800 -0.025 0.000 2.124 396 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 396 Q C 2.332 178.361 176.000 0.048 0.000 0.977 396 Q CA 1.700 57.470 55.803 -0.056 0.000 0.850 396 Q CB -0.633 28.104 28.738 -0.003 0.000 0.901 396 Q HN 0.508 nan 8.270 nan 0.000 0.429 397 T N 1.008 115.652 114.554 0.150 0.000 2.720 397 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 397 T C 1.548 176.370 174.700 0.204 0.000 1.037 397 T CA 1.261 63.469 62.100 0.180 0.000 1.144 397 T CB -0.382 68.603 68.868 0.195 0.000 0.864 397 T HN 0.248 nan 8.240 nan 0.000 0.444 398 Y N 1.765 122.095 120.300 0.049 0.000 2.181 398 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 398 Y C 2.061 177.996 175.900 0.060 0.000 1.146 398 Y CA 0.609 58.760 58.100 0.085 0.000 1.164 398 Y CB -0.928 37.628 38.460 0.160 0.000 0.982 398 Y HN 0.170 nan 8.280 nan 0.000 0.515 399 L N -0.030 121.192 121.223 -0.002 0.000 2.042 399 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 399 L C 2.228 179.098 176.870 -0.001 0.000 1.076 399 L CA 1.685 56.465 54.840 -0.100 0.000 0.749 399 L CB -0.414 41.530 42.059 -0.191 0.000 0.893 399 L HN 0.042 nan 8.230 nan 0.000 0.432 400 K N -0.253 120.180 120.400 0.054 0.000 2.393 400 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 400 K C 2.038 178.720 176.600 0.137 0.000 1.026 400 K CA 0.728 57.061 56.287 0.077 0.000 1.064 400 K CB 0.070 32.611 32.500 0.069 0.000 0.833 400 K HN 0.190 nan 8.250 nan 0.000 0.521 401 A N 3.140 126.069 122.820 0.181 0.000 1.894 401 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 401 A C -0.574 177.130 177.584 0.200 0.000 1.237 401 A CA 1.846 54.013 52.037 0.218 0.000 0.660 401 A CB -1.759 17.425 19.000 0.306 0.000 0.835 401 A HN 0.179 nan 8.150 nan 0.000 0.461 402 P HA -0.106 nan 4.420 nan 0.000 0.221 402 P C 0.809 178.174 177.300 0.109 0.000 1.145 402 P CA 1.454 64.629 63.100 0.125 0.000 0.795 402 P CB -0.029 31.725 31.700 0.090 0.000 0.775 403 Q N -3.206 116.657 119.800 0.104 0.000 2.247 403 Q HA 0.061 4.401 4.340 -0.000 0.000 0.211 403 Q C 0.632 176.673 176.000 0.069 0.000 0.861 403 Q CA -0.092 55.754 55.803 0.071 0.000 0.949 403 Q CB -0.522 28.237 28.738 0.035 0.000 1.115 403 Q HN 0.372 nan 8.270 nan 0.000 0.507 404 H N 0.171 119.271 119.070 0.050 0.000 3.038 404 H HA 0.013 4.569 4.556 -0.000 0.000 0.338 404 H C 0.931 176.285 175.328 0.043 0.000 1.041 404 H CA 0.905 56.981 56.048 0.046 0.000 1.394 404 H CB 1.047 30.839 29.762 0.051 0.000 1.357 404 H HN 0.281 nan 8.280 nan 0.000 0.600 405 A N 4.946 127.695 122.820 -0.118 0.000 1.972 405 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 405 A C 0.973 178.707 177.584 0.250 0.000 1.169 405 A CA 0.911 52.993 52.037 0.074 0.000 0.635 405 A CB -0.002 18.995 19.000 -0.005 0.000 0.810 405 A HN 0.668 nan 8.150 nan 0.000 0.446 406 Q N 0.002 120.148 119.800 0.576 0.000 2.279 406 Q HA 0.437 4.777 4.340 -0.000 0.000 0.256 406 Q C 0.028 176.110 176.000 0.136 0.000 0.937 406 Q CA 0.175 56.142 55.803 0.273 0.000 0.933 406 Q CB 1.254 30.088 28.738 0.161 0.000 1.189 406 Q HN 0.361 nan 8.270 nan 0.000 0.417 407 Q N 0.461 120.321 119.800 0.100 0.000 2.103 407 Q HA 0.184 4.524 4.340 -0.000 0.000 0.219 407 Q C 0.411 176.464 176.000 0.089 0.000 0.784 407 Q CA 0.085 55.945 55.803 0.095 0.000 1.014 407 Q CB 0.897 29.701 28.738 0.109 0.000 1.183 407 Q HN 0.561 nan 8.270 nan 0.000 0.469 408 S N 0.490 116.231 115.700 0.068 0.000 2.423 408 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 408 S C 1.937 176.592 174.600 0.092 0.000 1.014 408 S CA 0.608 58.849 58.200 0.067 0.000 0.965 408 S CB 0.003 63.231 63.200 0.047 0.000 0.785 408 S HN 0.331 nan 8.310 nan 0.000 0.495 409 I N 1.526 122.153 120.570 0.095 0.000 2.202 409 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 409 I C 2.799 179.175 176.117 0.432 0.000 1.091 409 I CA 1.170 62.591 61.300 0.202 0.000 1.368 409 I CB -0.411 37.594 38.000 0.008 0.000 1.058 409 I HN 0.191 nan 8.210 nan 0.000 0.410 410 R N 0.739 121.469 120.500 0.384 0.000 2.096 410 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 410 R C 2.333 178.769 176.300 0.227 0.000 1.139 410 R CA 1.503 57.837 56.100 0.389 0.000 0.952 410 R CB -0.276 30.187 30.300 0.272 0.000 0.854 410 R HN 0.401 nan 8.270 nan 0.000 0.436 411 E N 0.768 121.064 120.200 0.160 0.000 2.023 411 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 411 E C 1.825 178.476 176.600 0.084 0.000 1.003 411 E CA 1.130 57.589 56.400 0.098 0.000 0.809 411 E CB -0.354 29.388 29.700 0.070 0.000 0.755 411 E HN 0.274 nan 8.360 nan 0.000 0.449 412 K N 0.070 120.513 120.400 0.072 0.000 2.127 412 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 412 K C 1.765 178.293 176.600 -0.120 0.000 1.047 412 K CA 1.312 57.579 56.287 -0.034 0.000 0.927 412 K CB -0.219 32.223 32.500 -0.098 0.000 0.716 412 K HN 0.136 nan 8.250 nan 0.000 0.450 413 Y N 0.333 120.649 120.300 0.027 0.000 2.502 413 Y HA 0.029 4.579 4.550 -0.000 0.000 0.295 413 Y C 1.526 177.418 175.900 -0.015 0.000 1.193 413 Y CA 0.536 58.626 58.100 -0.016 0.000 1.295 413 Y CB 0.402 38.785 38.460 -0.129 0.000 1.059 413 Y HN 0.008 nan 8.280 nan 0.000 0.514 414 K N -0.223 120.228 120.400 0.085 0.000 2.356 414 K HA -0.024 4.295 4.320 -0.000 0.000 0.195 414 K C 0.741 177.365 176.600 0.041 0.000 1.037 414 K CA -0.076 56.240 56.287 0.049 0.000 1.014 414 K CB 0.165 32.687 32.500 0.036 0.000 0.815 414 K HN 0.091 nan 8.250 nan 0.000 0.507 415 N N 0.444 119.176 118.700 0.054 0.000 2.467 415 N HA -0.057 4.683 4.740 -0.000 0.000 0.262 415 N C 0.863 176.350 175.510 -0.038 0.000 1.234 415 N CA 0.427 53.482 53.050 0.009 0.000 0.952 415 N CB 1.658 40.147 38.487 0.004 0.000 1.158 415 N HN -0.118 nan 8.380 nan 0.000 0.463 416 S N 2.130 117.763 115.700 -0.110 0.000 2.374 416 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 416 S C 1.676 176.040 174.600 -0.394 0.000 1.037 416 S CA 1.609 59.690 58.200 -0.198 0.000 1.024 416 S CB -0.298 62.808 63.200 -0.156 0.000 0.861 416 S HN 0.701 nan 8.310 nan 0.000 0.456 417 K N -0.518 119.653 120.400 -0.382 0.000 2.113 417 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 417 K C 0.185 176.310 176.600 -0.792 0.000 1.047 417 K CA 1.612 57.538 56.287 -0.602 0.000 0.928 417 K CB -0.193 31.939 32.500 -0.612 0.000 0.716 417 K HN 0.656 nan 8.250 nan 0.000 0.446 418 Y N -0.270 119.938 120.300 -0.153 0.000 2.736 418 Y HA 0.205 4.755 4.550 -0.000 0.000 0.293 418 Y C -0.661 175.347 175.900 0.180 0.000 1.062 418 Y CA -0.662 57.496 58.100 0.097 0.000 1.247 418 Y CB -0.158 38.407 38.460 0.176 0.000 1.200 418 Y HN 0.175 nan 8.280 nan 0.000 0.552 419 H N -0.928 118.193 119.070 0.085 0.000 2.731 419 H HA -0.191 4.365 4.556 -0.000 0.000 0.305 419 H C 1.678 177.042 175.328 0.061 0.000 1.132 419 H CA 0.681 56.761 56.048 0.054 0.000 1.148 419 H CB -1.465 28.326 29.762 0.047 0.000 1.379 419 H HN 0.736 nan 8.280 nan 0.000 0.398 420 G N -0.156 108.701 108.800 0.094 0.000 2.416 420 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 420 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 420 G C 1.261 176.197 174.900 0.061 0.000 0.985 420 G CA 1.187 46.330 45.100 0.072 0.000 0.934 420 G HN 1.158 nan 8.290 nan 0.000 0.513 421 V N -1.816 118.148 119.914 0.084 0.000 3.078 421 V HA -0.052 4.068 4.120 -0.000 0.000 0.265 421 V C 2.555 178.509 176.094 -0.234 0.000 1.122 421 V CA 2.276 64.569 62.300 -0.012 0.000 1.141 421 V CB -0.457 31.386 31.823 0.035 0.000 0.735 421 V HN 1.029 nan 8.190 nan 0.000 0.498 422 S N 0.410 115.887 115.700 -0.372 0.000 2.481 422 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 422 S C 1.716 176.204 174.600 -0.187 0.000 0.996 422 S CA 1.154 58.977 58.200 -0.628 0.000 0.942 422 S CB -0.636 62.228 63.200 -0.559 0.000 0.768 422 S HN 0.614 nan 8.310 nan 0.000 0.520 423 L N 0.596 121.770 121.223 -0.082 0.000 2.554 423 L HA 0.282 4.622 4.340 -0.000 0.000 0.226 423 L C 0.609 177.481 176.870 0.004 0.000 1.137 423 L CA 0.060 54.889 54.840 -0.017 0.000 0.863 423 L CB -0.428 41.631 42.059 -0.001 0.000 0.985 423 L HN 0.281 nan 8.230 nan 0.000 0.451 424 L N 0.188 121.420 121.223 0.015 0.000 2.452 424 L HA 0.047 4.386 4.340 -0.000 0.000 0.267 424 L C 0.302 177.209 176.870 0.061 0.000 1.188 424 L CA 0.106 54.974 54.840 0.047 0.000 0.821 424 L CB 0.274 42.377 42.059 0.073 0.000 1.102 424 L HN 0.155 nan 8.230 nan 0.000 0.470 425 N N 2.697 121.410 118.700 0.022 0.000 2.434 425 N HA 0.252 4.992 4.740 -0.000 0.000 0.272 425 N C -2.339 173.112 175.510 -0.098 0.000 1.040 425 N CA -1.403 51.625 53.050 -0.037 0.000 0.956 425 N CB 0.851 39.316 38.487 -0.037 0.000 1.108 425 N HN 0.386 nan 8.380 nan 0.000 0.481 426 P HA 0.094 nan 4.420 nan 0.000 0.269 426 P C -2.539 174.657 177.300 -0.173 0.000 1.209 426 P CA -0.887 61.820 63.100 -0.655 0.000 0.776 426 P CB -0.208 30.670 31.700 -1.369 0.000 0.876 427 P HA -0.022 nan 4.420 nan 0.000 0.268 427 P C 0.911 178.285 177.300 0.124 0.000 1.208 427 P CA 0.149 63.284 63.100 0.059 0.000 0.777 427 P CB 0.574 32.346 31.700 0.119 0.000 0.875 428 E N 0.673 120.924 120.200 0.084 0.000 2.046 428 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 428 E C 0.613 177.318 176.600 0.175 0.000 0.982 428 E CA 0.820 57.278 56.400 0.096 0.000 0.800 428 E CB -0.486 29.244 29.700 0.051 0.000 0.756 428 E HN 0.579 nan 8.360 nan 0.000 0.449 429 T N -3.074 111.572 114.554 0.154 0.000 2.831 429 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 429 T C 0.479 175.222 174.700 0.072 0.000 1.070 429 T CA -0.942 61.241 62.100 0.138 0.000 1.010 429 T CB 1.294 70.223 68.868 0.101 0.000 1.264 429 T HN 0.096 nan 8.240 nan 0.000 0.532 430 L N -0.223 120.977 121.223 -0.039 0.000 2.672 430 L HA 0.404 4.744 4.340 -0.000 0.000 0.236 430 L C 0.395 177.157 176.870 -0.179 0.000 1.092 430 L CA -0.106 54.638 54.840 -0.161 0.000 0.887 430 L CB -0.304 41.578 42.059 -0.295 0.000 1.168 430 L HN 0.903 nan 8.230 nan 0.000 0.502 431 N N 0.375 119.044 118.700 -0.053 0.000 2.783 431 N HA -0.149 4.590 4.740 -0.000 0.000 0.247 431 N C -0.639 174.819 175.510 -0.086 0.000 1.089 431 N CA 0.161 53.188 53.050 -0.038 0.000 0.690 431 N CB -0.997 37.503 38.487 0.021 0.000 0.991 431 N HN 0.187 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.168 121.223 -0.091 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 432 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502