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 1h1r_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.866 176.094 -0.380 0.000 1.182 175 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 175 V CB 0.000 31.885 31.823 0.103 0.000 1.184 176 P HA 0.026 nan 4.420 nan 0.000 0.242 176 P C 0.509 177.461 177.300 -0.579 0.000 1.197 176 P CA 0.766 63.442 63.100 -0.705 0.000 0.765 176 P CB 0.208 31.791 31.700 -0.195 0.000 0.936 177 D N -0.642 119.450 120.400 -0.513 0.000 2.218 177 D HA -0.155 4.486 4.640 0.000 0.000 0.204 177 D C 1.026 176.864 176.300 -0.769 0.000 0.976 177 D CA 1.350 54.998 54.000 -0.587 0.000 0.853 177 D CB -0.679 39.715 40.800 -0.678 0.000 0.939 177 D HN 0.359 nan 8.370 nan 0.000 0.481 178 Y N -0.709 119.517 120.300 -0.123 0.000 2.445 178 Y HA 0.137 4.687 4.550 0.000 0.000 0.247 178 Y C 1.694 177.674 175.900 0.133 0.000 1.129 178 Y CA -0.264 57.846 58.100 0.016 0.000 1.251 178 Y CB -0.076 38.415 38.460 0.051 0.000 1.176 178 Y HN -0.006 nan 8.280 nan 0.000 0.522 179 H N 0.790 119.944 119.070 0.140 0.000 2.431 179 H HA -0.153 4.403 4.556 0.000 0.000 0.297 179 H C 1.519 176.938 175.328 0.153 0.000 1.115 179 H CA 1.727 57.858 56.048 0.137 0.000 1.277 179 H CB 0.037 29.860 29.762 0.101 0.000 1.372 179 H HN 0.419 nan 8.280 nan 0.000 0.516 180 E N 0.219 120.557 120.200 0.230 0.000 2.075 180 E HA -0.072 4.278 4.350 0.000 0.000 0.190 180 E C 1.834 178.566 176.600 0.219 0.000 0.969 180 E CA 0.494 57.010 56.400 0.193 0.000 0.815 180 E CB -0.052 29.713 29.700 0.109 0.000 0.776 180 E HN 0.437 nan 8.360 nan 0.000 0.457 181 D N 1.380 121.898 120.400 0.197 0.000 2.104 181 D HA -0.120 4.520 4.640 0.000 0.000 0.194 181 D C 2.171 178.621 176.300 0.250 0.000 0.994 181 D CA 0.762 54.885 54.000 0.206 0.000 0.830 181 D CB -0.363 40.561 40.800 0.207 0.000 0.959 181 D HN 0.135 nan 8.370 nan 0.000 0.452 182 I N 0.224 120.959 120.570 0.274 0.000 2.118 182 I HA -0.341 3.829 4.170 0.000 0.000 0.241 182 I C 2.413 178.673 176.117 0.239 0.000 1.070 182 I CA 1.452 62.904 61.300 0.255 0.000 1.327 182 I CB -0.356 37.782 38.000 0.229 0.000 1.034 182 I HN 0.112 nan 8.210 nan 0.000 0.405 183 H N 0.664 119.834 119.070 0.166 0.000 2.352 183 H HA -0.162 4.394 4.556 0.000 0.000 0.299 183 H C 2.234 177.673 175.328 0.185 0.000 1.097 183 H CA 2.448 58.597 56.048 0.169 0.000 1.311 183 H CB -0.106 29.761 29.762 0.175 0.000 1.377 183 H HN 0.212 nan 8.280 nan 0.000 0.504 184 T N -0.013 114.675 114.554 0.225 0.000 2.643 184 T HA -0.240 4.110 4.350 0.000 0.000 0.264 184 T C 1.616 176.378 174.700 0.103 0.000 1.045 184 T CA 1.513 63.705 62.100 0.153 0.000 1.155 184 T CB -0.924 68.055 68.868 0.186 0.000 0.863 184 T HN 0.414 nan 8.240 nan 0.000 0.420 185 Y N 2.074 122.400 120.300 0.044 0.000 2.069 185 Y HA -0.198 4.352 4.550 0.000 0.000 0.278 185 Y C 2.103 178.005 175.900 0.004 0.000 1.175 185 Y CA 1.039 59.155 58.100 0.026 0.000 1.134 185 Y CB -0.886 37.592 38.460 0.031 0.000 0.965 185 Y HN 0.137 nan 8.280 nan 0.000 0.498 186 L N -0.370 120.719 121.223 -0.223 0.000 2.079 186 L HA -0.279 4.061 4.340 0.000 0.000 0.210 186 L C 2.745 179.545 176.870 -0.116 0.000 1.081 186 L CA 1.358 56.016 54.840 -0.303 0.000 0.752 186 L CB -0.462 41.391 42.059 -0.343 0.000 0.896 186 L HN 0.167 nan 8.230 nan 0.000 0.433 187 R N -0.157 120.309 120.500 -0.056 0.000 2.075 187 R HA -0.184 4.156 4.340 0.000 0.000 0.232 187 R C 2.058 178.345 176.300 -0.022 0.000 1.126 187 R CA 1.499 57.592 56.100 -0.011 0.000 0.963 187 R CB -0.432 29.814 30.300 -0.090 0.000 0.858 187 R HN 0.534 nan 8.270 nan 0.000 0.435 188 E N 0.262 120.429 120.200 -0.055 0.000 2.028 188 E HA -0.167 4.183 4.350 0.000 0.000 0.191 188 E C 1.753 178.295 176.600 -0.095 0.000 0.988 188 E CA 1.009 57.383 56.400 -0.043 0.000 0.799 188 E CB 0.046 29.747 29.700 0.002 0.000 0.755 188 E HN 0.003 nan 8.360 nan 0.000 0.447 189 M N 1.449 120.901 119.600 -0.247 0.000 2.202 189 M HA -0.178 4.302 4.480 0.000 0.000 0.262 189 M C 2.004 178.243 176.300 -0.102 0.000 1.063 189 M CA 1.734 56.895 55.300 -0.231 0.000 1.097 189 M CB -1.144 31.210 32.600 -0.409 0.000 1.382 189 M HN 0.318 nan 8.290 nan 0.000 0.413 190 E N -0.532 119.641 120.200 -0.044 0.000 2.338 190 E HA -0.077 4.273 4.350 0.000 0.000 0.197 190 E C 1.735 178.352 176.600 0.028 0.000 1.007 190 E CA 1.043 57.459 56.400 0.027 0.000 0.849 190 E CB -0.444 29.329 29.700 0.123 0.000 0.774 190 E HN 0.327 nan 8.360 nan 0.000 0.506 191 V N 0.991 120.914 119.914 0.015 0.000 2.725 191 V HA -0.080 4.040 4.120 0.000 0.000 0.247 191 V C 2.046 178.148 176.094 0.014 0.000 1.058 191 V CA 1.308 63.621 62.300 0.022 0.000 1.080 191 V CB -0.192 31.644 31.823 0.023 0.000 0.713 191 V HN 0.151 nan 8.190 nan 0.000 0.465 192 K N -0.361 120.040 120.400 0.001 0.000 2.167 192 K HA -0.047 4.273 4.320 0.000 0.000 0.203 192 K C 1.712 178.314 176.600 0.003 0.000 1.052 192 K CA 1.400 57.688 56.287 0.002 0.000 0.956 192 K CB -0.162 32.337 32.500 -0.002 0.000 0.735 192 K HN 0.435 nan 8.250 nan 0.000 0.451 193 C N 1.382 120.682 119.300 -0.000 0.000 2.625 193 C HA 0.204 4.664 4.460 0.000 0.000 0.285 193 C C 0.630 175.636 174.990 0.027 0.000 1.279 193 C CA -0.771 58.252 59.018 0.009 0.000 1.698 193 C CB -1.193 26.544 27.740 -0.004 0.000 1.821 193 C HN 0.159 nan 8.230 nan 0.000 0.600 194 K N 2.402 122.821 120.400 0.032 0.000 2.298 194 K HA 0.352 4.672 4.320 0.000 0.000 0.280 194 K C -2.239 174.390 176.600 0.049 0.000 1.032 194 K CA -1.231 55.084 56.287 0.047 0.000 0.958 194 K CB 0.246 32.773 32.500 0.047 0.000 0.978 194 K HN 0.085 nan 8.250 nan 0.000 0.472 195 P HA 0.144 nan 4.420 nan 0.000 0.275 195 P C -0.927 176.434 177.300 0.101 0.000 1.266 195 P CA -0.456 62.693 63.100 0.080 0.000 0.793 195 P CB 0.432 32.215 31.700 0.139 0.000 1.074 196 K N 0.327 120.802 120.400 0.125 0.000 2.326 196 K HA 0.067 4.387 4.320 0.000 0.000 0.275 196 K C 1.045 177.741 176.600 0.161 0.000 1.018 196 K CA -0.214 56.150 56.287 0.129 0.000 0.962 196 K CB 0.595 33.169 32.500 0.124 0.000 0.953 196 K HN 0.118 nan 8.250 nan 0.000 0.475 197 V N 1.844 121.800 119.914 0.069 0.000 2.379 197 V HA -0.088 4.032 4.120 0.000 0.000 0.245 197 V C 1.386 177.463 176.094 -0.029 0.000 1.044 197 V CA 2.360 64.668 62.300 0.013 0.000 1.036 197 V CB -0.120 31.688 31.823 -0.026 0.000 0.664 197 V HN 0.951 nan 8.190 nan 0.000 0.453 198 G N -1.718 107.074 108.800 -0.013 0.000 3.707 198 G HA2 0.047 4.007 3.960 0.000 0.000 0.286 198 G HA3 0.047 4.007 3.960 0.000 0.000 0.286 198 G C 0.824 175.705 174.900 -0.031 0.000 1.112 198 G CA 0.358 45.422 45.100 -0.060 0.000 0.861 198 G HN 0.669 nan 8.290 nan 0.000 0.534 199 Y N -0.486 119.808 120.300 -0.009 0.000 2.151 199 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 199 Y C 2.333 178.232 175.900 -0.002 0.000 1.166 199 Y CA 1.703 59.799 58.100 -0.006 0.000 1.163 199 Y CB -0.470 37.990 38.460 -0.000 0.000 0.974 199 Y HN 0.204 nan 8.280 nan 0.000 0.511 200 M N 1.315 120.704 119.600 -0.352 0.000 2.195 200 M HA -0.193 4.287 4.480 0.000 0.000 0.260 200 M C 1.762 178.034 176.300 -0.048 0.000 1.066 200 M CA 1.856 57.056 55.300 -0.168 0.000 1.089 200 M CB -0.379 32.029 32.600 -0.320 0.000 1.377 200 M HN 0.325 nan 8.290 nan 0.000 0.411 201 K N -1.039 119.324 120.400 -0.061 0.000 2.283 201 K HA -0.119 4.201 4.320 0.000 0.000 0.202 201 K C 1.307 177.910 176.600 0.005 0.000 1.048 201 K CA 0.739 57.010 56.287 -0.028 0.000 0.948 201 K CB -0.079 32.399 32.500 -0.036 0.000 0.742 201 K HN 0.124 nan 8.250 nan 0.000 0.458 202 K N 0.600 121.021 120.400 0.035 0.000 2.374 202 K HA 0.113 4.434 4.320 0.000 0.000 0.196 202 K C 0.197 176.832 176.600 0.059 0.000 1.023 202 K CA 0.389 56.704 56.287 0.046 0.000 1.103 202 K CB 0.487 33.020 32.500 0.055 0.000 0.848 202 K HN 0.034 nan 8.250 nan 0.000 0.528 203 Q N 1.094 120.943 119.800 0.081 0.000 2.360 203 Q HA 0.184 4.525 4.340 0.000 0.000 0.254 203 Q C -1.881 174.150 176.000 0.051 0.000 0.975 203 Q CA -1.728 54.125 55.803 0.084 0.000 0.912 203 Q CB 1.328 30.148 28.738 0.136 0.000 1.212 203 Q HN 0.006 nan 8.270 nan 0.000 0.452 204 P HA -0.009 nan 4.420 nan 0.000 0.241 204 P C 0.249 177.564 177.300 0.025 0.000 1.191 204 P CA 0.745 63.860 63.100 0.025 0.000 0.771 204 P CB 0.615 32.326 31.700 0.018 0.000 0.929 205 D N -0.785 119.636 120.400 0.035 0.000 2.502 205 D HA 0.122 4.762 4.640 0.000 0.000 0.232 205 D C 0.638 176.962 176.300 0.040 0.000 1.137 205 D CA -0.077 53.943 54.000 0.033 0.000 0.827 205 D CB 0.449 41.269 40.800 0.033 0.000 1.141 205 D HN 0.100 nan 8.370 nan 0.000 0.517 206 I N -0.840 119.763 120.570 0.054 0.000 2.750 206 I HA 0.683 4.853 4.170 0.000 0.000 0.308 206 I C -0.003 176.144 176.117 0.051 0.000 1.016 206 I CA -0.750 60.588 61.300 0.063 0.000 1.098 206 I CB 2.035 40.093 38.000 0.096 0.000 1.279 206 I HN -0.148 nan 8.210 nan 0.000 0.454 207 T N -1.227 113.352 114.554 0.042 0.000 2.693 207 T HA 0.369 4.719 4.350 0.000 0.000 0.278 207 T C 0.450 175.158 174.700 0.013 0.000 0.994 207 T CA -0.786 61.323 62.100 0.015 0.000 1.033 207 T CB 1.241 70.112 68.868 0.005 0.000 1.342 207 T HN 0.570 nan 8.240 nan 0.000 0.538 208 N N 0.380 119.072 118.700 -0.013 0.000 2.354 208 N HA -0.033 4.707 4.740 0.000 0.000 0.179 208 N C 1.941 177.465 175.510 0.022 0.000 1.021 208 N CA 1.239 54.282 53.050 -0.011 0.000 0.887 208 N CB -0.269 38.196 38.487 -0.037 0.000 0.974 208 N HN 0.619 nan 8.380 nan 0.000 0.437 209 S N 0.800 116.511 115.700 0.018 0.000 2.395 209 S HA 0.011 4.481 4.470 0.000 0.000 0.225 209 S C 1.935 176.563 174.600 0.047 0.000 1.027 209 S CA 0.535 58.753 58.200 0.029 0.000 0.965 209 S CB 0.013 63.220 63.200 0.012 0.000 0.812 209 S HN 0.198 nan 8.310 nan 0.000 0.482 210 M N 0.921 120.547 119.600 0.043 0.000 2.159 210 M HA -0.011 4.469 4.480 0.000 0.000 0.263 210 M C 2.475 178.820 176.300 0.075 0.000 1.063 210 M CA 1.461 56.792 55.300 0.052 0.000 1.110 210 M CB -0.566 32.060 32.600 0.043 0.000 1.374 210 M HN 0.280 nan 8.290 nan 0.000 0.411 211 R N 1.226 121.777 120.500 0.086 0.000 2.092 211 R HA -0.076 4.264 4.340 0.000 0.000 0.231 211 R C 2.247 178.615 176.300 0.113 0.000 1.119 211 R CA 1.466 57.632 56.100 0.110 0.000 0.970 211 R CB -0.233 30.140 30.300 0.122 0.000 0.864 211 R HN 0.373 nan 8.270 nan 0.000 0.440 212 A N 1.607 124.491 122.820 0.106 0.000 1.902 212 A HA -0.132 4.188 4.320 0.000 0.000 0.217 212 A C 2.170 179.835 177.584 0.135 0.000 1.181 212 A CA 1.404 53.521 52.037 0.132 0.000 0.623 212 A CB -0.536 18.561 19.000 0.162 0.000 0.818 212 A HN 0.355 nan 8.150 nan 0.000 0.443 213 I N -0.719 119.923 120.570 0.121 0.000 2.145 213 I HA -0.292 3.878 4.170 0.000 0.000 0.244 213 I C 2.528 178.745 176.117 0.167 0.000 1.075 213 I CA 1.834 63.209 61.300 0.123 0.000 1.332 213 I CB -0.526 37.522 38.000 0.080 0.000 1.033 213 I HN 0.453 nan 8.210 nan 0.000 0.410 214 L N 0.811 122.130 121.223 0.161 0.000 2.017 214 L HA -0.130 4.210 4.340 0.000 0.000 0.208 214 L C 2.358 179.391 176.870 0.273 0.000 1.073 214 L CA 1.753 56.731 54.840 0.231 0.000 0.745 214 L CB -0.501 41.664 42.059 0.177 0.000 0.894 214 L HN -0.033 nan 8.230 nan 0.000 0.432 215 V N -0.028 119.988 119.914 0.170 0.000 2.594 215 V HA -0.242 3.879 4.120 0.000 0.000 0.253 215 V C 2.269 178.414 176.094 0.086 0.000 1.069 215 V CA 1.760 64.124 62.300 0.108 0.000 1.082 215 V CB -0.904 30.959 31.823 0.067 0.000 0.680 215 V HN 0.553 nan 8.190 nan 0.000 0.469 216 D N -0.967 119.506 120.400 0.122 0.000 2.123 216 D HA -0.215 4.425 4.640 0.000 0.000 0.200 216 D C 1.858 178.235 176.300 0.129 0.000 0.976 216 D CA 1.105 55.163 54.000 0.096 0.000 0.831 216 D CB -0.212 40.658 40.800 0.116 0.000 0.974 216 D HN 0.515 nan 8.370 nan 0.000 0.469 217 W N 1.219 122.539 121.300 0.034 0.000 2.338 217 W HA -0.124 4.536 4.660 0.000 0.000 0.304 217 W C 1.764 178.314 176.519 0.052 0.000 1.212 217 W CA 1.461 58.832 57.345 0.043 0.000 1.264 217 W CB -0.408 29.081 29.460 0.048 0.000 1.142 217 W HN 0.008 nan 8.180 nan 0.000 0.512 218 L N -0.115 121.033 121.223 -0.125 0.000 2.127 218 L HA -0.252 4.088 4.340 0.000 0.000 0.211 218 L C 2.250 178.997 176.870 -0.206 0.000 1.089 218 L CA 1.203 55.881 54.840 -0.270 0.000 0.757 218 L CB -1.442 40.572 42.059 -0.074 0.000 0.899 218 L HN -0.097 nan 8.230 nan 0.000 0.434 219 V N 0.199 120.043 119.914 -0.117 0.000 2.261 219 V HA -0.264 3.856 4.120 0.000 0.000 0.246 219 V C 2.494 178.525 176.094 -0.105 0.000 1.047 219 V CA 1.950 64.195 62.300 -0.092 0.000 1.015 219 V CB -0.570 31.220 31.823 -0.054 0.000 0.642 219 V HN 0.496 nan 8.190 nan 0.000 0.446 220 E N 0.151 120.284 120.200 -0.113 0.000 2.049 220 E HA -0.229 4.121 4.350 0.000 0.000 0.198 220 E C 2.266 178.777 176.600 -0.148 0.000 1.007 220 E CA 1.809 58.146 56.400 -0.106 0.000 0.809 220 E CB -0.558 29.093 29.700 -0.082 0.000 0.749 220 E HN 0.484 nan 8.360 nan 0.000 0.450 221 V N 1.446 121.178 119.914 -0.303 0.000 2.287 221 V HA -0.244 3.876 4.120 0.000 0.000 0.248 221 V C 2.517 178.582 176.094 -0.048 0.000 1.053 221 V CA 2.152 64.316 62.300 -0.227 0.000 1.027 221 V CB -1.251 30.317 31.823 -0.425 0.000 0.646 221 V HN 0.449 nan 8.190 nan 0.000 0.447 222 G N -0.419 108.332 108.800 -0.081 0.000 2.440 222 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 222 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 222 G C 1.466 176.370 174.900 0.007 0.000 1.154 222 G CA 0.871 45.965 45.100 -0.009 0.000 0.767 222 G HN 0.506 nan 8.290 nan 0.000 0.552 223 E N 0.500 120.681 120.200 -0.032 0.000 2.028 223 E HA -0.100 4.250 4.350 0.000 0.000 0.191 223 E C 2.285 178.853 176.600 -0.053 0.000 0.988 223 E CA 1.237 57.616 56.400 -0.035 0.000 0.799 223 E CB -0.530 29.139 29.700 -0.051 0.000 0.755 223 E HN 0.608 nan 8.360 nan 0.000 0.447 224 E N -0.009 120.140 120.200 -0.085 0.000 2.097 224 E HA -0.199 4.151 4.350 0.000 0.000 0.196 224 E C 1.239 177.624 176.600 -0.357 0.000 1.000 224 E CA 1.255 57.525 56.400 -0.217 0.000 0.804 224 E CB -0.215 29.352 29.700 -0.221 0.000 0.740 224 E HN 0.309 nan 8.360 nan 0.000 0.454 225 Y N -0.128 120.128 120.300 -0.074 0.000 2.468 225 Y HA 0.279 4.829 4.550 0.000 0.000 0.268 225 Y C -0.035 175.848 175.900 -0.029 0.000 1.177 225 Y CA 0.139 58.198 58.100 -0.068 0.000 1.265 225 Y CB 0.353 38.741 38.460 -0.120 0.000 1.103 225 Y HN -0.112 nan 8.280 nan 0.000 0.522 226 K N 0.343 120.776 120.400 0.055 0.000 3.096 226 K HA -0.207 4.113 4.320 0.000 0.000 0.266 226 K C -0.825 175.828 176.600 0.089 0.000 1.043 226 K CA 0.265 56.585 56.287 0.054 0.000 0.758 226 K CB -2.069 30.451 32.500 0.034 0.000 1.260 226 K HN 0.319 nan 8.250 nan 0.000 0.481 227 L N 0.986 122.271 121.223 0.103 0.000 2.399 227 L HA 0.190 4.530 4.340 0.000 0.000 0.266 227 L C 1.209 178.140 176.870 0.102 0.000 1.114 227 L CA -1.021 53.884 54.840 0.108 0.000 0.804 227 L CB 0.526 42.651 42.059 0.110 0.000 1.146 227 L HN 0.089 nan 8.230 nan 0.000 0.451 228 Q N 1.799 121.661 119.800 0.103 0.000 2.326 228 Q HA -0.060 4.280 4.340 0.000 0.000 0.314 228 Q C 0.624 176.695 176.000 0.119 0.000 1.091 228 Q CA 0.414 56.282 55.803 0.109 0.000 0.974 228 Q CB 0.311 29.106 28.738 0.095 0.000 1.220 228 Q HN 0.562 nan 8.270 nan 0.000 0.398 229 N N 1.771 120.563 118.700 0.153 0.000 2.396 229 N HA -0.156 4.584 4.740 0.000 0.000 0.180 229 N C 1.317 176.958 175.510 0.219 0.000 1.028 229 N CA 0.461 53.613 53.050 0.170 0.000 0.893 229 N CB 0.245 38.876 38.487 0.241 0.000 0.967 229 N HN 0.505 nan 8.380 nan 0.000 0.440 230 E N 1.627 121.938 120.200 0.185 0.000 2.049 230 E HA -0.151 4.199 4.350 0.000 0.000 0.198 230 E C 1.548 178.220 176.600 0.120 0.000 1.007 230 E CA 1.829 58.320 56.400 0.152 0.000 0.809 230 E CB -0.456 29.298 29.700 0.089 0.000 0.749 230 E HN 0.167 nan 8.360 nan 0.000 0.450 231 T N 2.082 116.694 114.554 0.098 0.000 2.649 231 T HA -0.219 4.131 4.350 0.000 0.000 0.268 231 T C 1.684 176.387 174.700 0.005 0.000 1.036 231 T CA 1.511 63.652 62.100 0.069 0.000 1.157 231 T CB -0.452 68.471 68.868 0.091 0.000 0.861 231 T HN 0.204 nan 8.240 nan 0.000 0.445 232 L N 0.358 121.578 121.223 -0.004 0.000 2.056 232 L HA -0.112 4.228 4.340 0.000 0.000 0.207 232 L C 2.171 178.945 176.870 -0.160 0.000 1.078 232 L CA 2.100 56.886 54.840 -0.089 0.000 0.749 232 L CB -0.924 41.074 42.059 -0.101 0.000 0.901 232 L HN 0.359 nan 8.230 nan 0.000 0.433 233 H N -0.137 118.887 119.070 -0.076 0.000 2.293 233 H HA -0.141 4.415 4.556 0.000 0.000 0.300 233 H C 2.416 177.626 175.328 -0.197 0.000 1.082 233 H CA 2.161 58.149 56.048 -0.100 0.000 1.308 233 H CB -0.062 29.656 29.762 -0.073 0.000 1.375 233 H HN 0.239 nan 8.280 nan 0.000 0.495 234 L N -0.110 121.035 121.223 -0.130 0.000 1.971 234 L HA -0.291 4.049 4.340 0.000 0.000 0.215 234 L C 2.790 179.125 176.870 -0.891 0.000 1.072 234 L CA 1.157 55.715 54.840 -0.471 0.000 0.758 234 L CB -0.698 41.164 42.059 -0.328 0.000 0.889 234 L HN 0.389 nan 8.230 nan 0.000 0.433 235 A N -0.452 122.035 122.820 -0.555 0.000 1.927 235 A HA -0.204 4.116 4.320 0.000 0.000 0.220 235 A C 2.266 179.686 177.584 -0.272 0.000 1.185 235 A CA 2.250 54.047 52.037 -0.400 0.000 0.639 235 A CB -0.956 17.966 19.000 -0.130 0.000 0.820 235 A HN 0.275 nan 8.150 nan 0.000 0.451 236 V N 1.037 120.836 119.914 -0.193 0.000 2.427 236 V HA -0.261 3.859 4.120 0.000 0.000 0.248 236 V C 2.457 178.520 176.094 -0.053 0.000 1.051 236 V CA 1.984 64.236 62.300 -0.079 0.000 1.048 236 V CB -1.059 30.728 31.823 -0.060 0.000 0.666 236 V HN 0.791 nan 8.190 nan 0.000 0.456 237 N N -0.047 118.578 118.700 -0.124 0.000 2.069 237 N HA -0.245 4.495 4.740 0.000 0.000 0.191 237 N C 2.013 177.557 175.510 0.056 0.000 1.031 237 N CA 1.993 55.015 53.050 -0.046 0.000 0.852 237 N CB -0.192 38.230 38.487 -0.108 0.000 1.018 237 N HN 0.481 nan 8.380 nan 0.000 0.423 238 Y N 1.461 121.744 120.300 -0.028 0.000 2.114 238 Y HA -0.133 4.417 4.550 0.000 0.000 0.282 238 Y C 2.520 178.416 175.900 -0.008 0.000 1.165 238 Y CA 0.614 58.690 58.100 -0.040 0.000 1.148 238 Y CB -0.968 37.443 38.460 -0.081 0.000 0.972 238 Y HN 0.083 nan 8.280 nan 0.000 0.504 239 I N 0.033 120.686 120.570 0.139 0.000 2.163 239 I HA -0.300 3.870 4.170 0.000 0.000 0.243 239 I C 1.977 178.132 176.117 0.064 0.000 1.085 239 I CA 1.747 63.102 61.300 0.093 0.000 1.347 239 I CB -0.403 37.642 38.000 0.075 0.000 1.044 239 I HN 0.158 nan 8.210 nan 0.000 0.408 240 D N 0.582 121.016 120.400 0.058 0.000 2.149 240 D HA -0.112 4.528 4.640 0.000 0.000 0.201 240 D C 2.359 178.564 176.300 -0.159 0.000 0.972 240 D CA 1.030 55.017 54.000 -0.021 0.000 0.835 240 D CB -0.197 40.722 40.800 0.198 0.000 0.966 240 D HN 0.315 nan 8.370 nan 0.000 0.476 241 R N -0.167 120.320 120.500 -0.022 0.000 2.073 241 R HA -0.089 4.251 4.340 0.000 0.000 0.234 241 R C 2.278 178.541 176.300 -0.061 0.000 1.134 241 R CA 0.766 56.846 56.100 -0.034 0.000 0.952 241 R CB -0.467 29.857 30.300 0.040 0.000 0.850 241 R HN 0.139 nan 8.270 nan 0.000 0.433 242 F N 1.390 121.258 119.950 -0.135 0.000 2.095 242 F HA -0.161 4.366 4.527 0.000 0.000 0.298 242 F C 1.748 177.427 175.800 -0.201 0.000 1.104 242 F CA 1.483 59.398 58.000 -0.143 0.000 1.232 242 F CB -0.064 38.874 39.000 -0.104 0.000 0.987 242 F HN -0.083 nan 8.300 nan 0.000 0.475 243 L N -0.604 120.547 121.223 -0.122 0.000 2.362 243 L HA -0.149 4.191 4.340 0.000 0.000 0.219 243 L C 2.203 178.729 176.870 -0.572 0.000 1.134 243 L CA 0.800 55.435 54.840 -0.342 0.000 0.807 243 L CB -0.798 41.012 42.059 -0.415 0.000 0.927 243 L HN 0.094 nan 8.230 nan 0.000 0.447 244 S N -0.563 114.792 115.700 -0.575 0.000 2.428 244 S HA -0.088 4.382 4.470 0.000 0.000 0.230 244 S C 2.030 176.516 174.600 -0.190 0.000 1.014 244 S CA 1.390 59.408 58.200 -0.303 0.000 0.957 244 S CB 0.069 63.173 63.200 -0.160 0.000 0.784 244 S HN 0.499 nan 8.310 nan 0.000 0.499 245 S N 0.286 115.831 115.700 -0.258 0.000 2.527 245 S HA 0.342 4.812 4.470 0.000 0.000 0.227 245 S C 0.423 174.856 174.600 -0.278 0.000 1.059 245 S CA 0.048 58.105 58.200 -0.238 0.000 0.919 245 S CB 0.151 63.190 63.200 -0.269 0.000 0.805 245 S HN 0.249 nan 8.310 nan 0.000 0.500 246 M N 2.252 121.607 119.600 -0.409 0.000 2.227 246 M HA 0.444 4.924 4.480 0.000 0.000 0.335 246 M C -0.168 176.031 176.300 -0.168 0.000 1.053 246 M CA -0.397 54.686 55.300 -0.362 0.000 0.973 246 M CB 1.188 33.352 32.600 -0.727 0.000 1.623 246 M HN 0.111 nan 8.290 nan 0.000 0.434 247 S N 2.777 118.428 115.700 -0.081 0.000 2.531 247 S HA 0.488 4.958 4.470 0.000 0.000 0.279 247 S C -0.584 174.033 174.600 0.028 0.000 1.305 247 S CA -0.418 57.775 58.200 -0.011 0.000 1.058 247 S CB 0.230 63.426 63.200 -0.006 0.000 0.899 247 S HN 0.525 nan 8.310 nan 0.000 0.493 248 V N 6.803 126.755 119.914 0.063 0.000 2.577 248 V HA 0.375 4.495 4.120 0.000 0.000 0.303 248 V C -0.009 176.126 176.094 0.068 0.000 1.042 248 V CA -0.831 61.521 62.300 0.087 0.000 0.872 248 V CB 1.659 33.563 31.823 0.135 0.000 0.998 248 V HN 0.881 nan 8.190 nan 0.000 0.423 249 L N 4.619 125.875 121.223 0.054 0.000 2.467 249 L HA 0.302 4.642 4.340 0.000 0.000 0.270 249 L C 1.992 178.893 176.870 0.052 0.000 1.205 249 L CA -0.166 54.702 54.840 0.047 0.000 0.828 249 L CB 0.347 42.429 42.059 0.039 0.000 1.101 249 L HN 0.824 nan 8.230 nan 0.000 0.479 250 R N 1.394 121.922 120.500 0.046 0.000 2.152 250 R HA -0.087 4.253 4.340 0.000 0.000 0.232 250 R C 1.569 177.898 176.300 0.049 0.000 1.117 250 R CA 1.312 57.439 56.100 0.044 0.000 0.981 250 R CB -0.652 29.667 30.300 0.032 0.000 0.870 250 R HN 0.822 nan 8.270 nan 0.000 0.451 251 G N 0.874 109.707 108.800 0.054 0.000 2.598 251 G HA2 -0.102 3.859 3.960 0.000 0.000 0.215 251 G HA3 -0.102 3.859 3.960 0.000 0.000 0.215 251 G C 1.076 176.073 174.900 0.162 0.000 1.131 251 G CA 0.047 45.195 45.100 0.080 0.000 0.785 251 G HN 0.136 nan 8.290 nan 0.000 0.539 252 K N -0.232 120.226 120.400 0.097 0.000 2.358 252 K HA 0.275 4.595 4.320 0.000 0.000 0.200 252 K C 1.743 178.335 176.600 -0.014 0.000 1.030 252 K CA -0.384 55.924 56.287 0.035 0.000 1.097 252 K CB 0.500 33.003 32.500 0.005 0.000 0.862 252 K HN 0.304 nan 8.250 nan 0.000 0.534 253 L N 1.632 122.879 121.223 0.041 0.000 2.056 253 L HA -0.087 4.253 4.340 0.000 0.000 0.207 253 L C 2.408 179.285 176.870 0.012 0.000 1.078 253 L CA 1.837 56.694 54.840 0.029 0.000 0.749 253 L CB -0.215 41.877 42.059 0.056 0.000 0.901 253 L HN 0.191 nan 8.230 nan 0.000 0.433 254 Q N -1.073 118.753 119.800 0.044 0.000 2.170 254 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 254 Q C 2.150 178.157 176.000 0.011 0.000 0.976 254 Q CA 1.726 57.554 55.803 0.041 0.000 0.858 254 Q CB -0.138 28.595 28.738 -0.009 0.000 0.907 254 Q HN 0.524 nan 8.270 nan 0.000 0.433 255 L N -0.393 120.643 121.223 -0.312 0.000 2.109 255 L HA -0.090 4.250 4.340 0.000 0.000 0.207 255 L C 2.028 178.696 176.870 -0.338 0.000 1.086 255 L CA 1.217 55.654 54.840 -0.672 0.000 0.760 255 L CB -0.451 40.850 42.059 -1.263 0.000 0.910 255 L HN 0.029 nan 8.230 nan 0.000 0.437 256 V N 0.299 120.048 119.914 -0.274 0.000 2.287 256 V HA -0.229 3.891 4.120 0.000 0.000 0.248 256 V C 2.635 178.617 176.094 -0.186 0.000 1.053 256 V CA 1.867 63.977 62.300 -0.316 0.000 1.027 256 V CB -1.757 29.874 31.823 -0.320 0.000 0.646 256 V HN 0.615 nan 8.190 nan 0.000 0.447 257 G N -0.489 108.289 108.800 -0.038 0.000 2.418 257 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 257 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 257 G C 1.690 176.682 174.900 0.153 0.000 1.158 257 G CA 1.547 46.708 45.100 0.102 0.000 0.771 257 G HN 0.481 nan 8.290 nan 0.000 0.545 258 T N 1.634 116.301 114.554 0.188 0.000 2.777 258 T HA 0.055 4.405 4.350 0.000 0.000 0.266 258 T C 2.816 177.496 174.700 -0.033 0.000 1.040 258 T CA 1.409 63.638 62.100 0.215 0.000 1.141 258 T CB -0.345 68.698 68.868 0.292 0.000 0.868 258 T HN 0.363 nan 8.240 nan 0.000 0.444 259 A N 1.498 124.246 122.820 -0.120 0.000 1.933 259 A HA 0.162 4.482 4.320 0.000 0.000 0.218 259 A C 2.646 180.120 177.584 -0.183 0.000 1.175 259 A CA 1.766 53.681 52.037 -0.203 0.000 0.628 259 A CB -1.072 17.787 19.000 -0.235 0.000 0.814 259 A HN 0.502 nan 8.150 nan 0.000 0.444 260 A N -1.031 121.722 122.820 -0.112 0.000 1.908 260 A HA -0.150 4.170 4.320 0.000 0.000 0.218 260 A C 2.177 179.784 177.584 0.040 0.000 1.181 260 A CA 2.235 54.288 52.037 0.025 0.000 0.627 260 A CB -0.461 18.575 19.000 0.059 0.000 0.818 260 A HN 0.525 nan 8.150 nan 0.000 0.445 261 M N -0.903 118.671 119.600 -0.043 0.000 2.132 261 M HA -0.035 4.445 4.480 0.000 0.000 0.263 261 M C 1.867 178.029 176.300 -0.231 0.000 1.065 261 M CA 1.416 56.689 55.300 -0.046 0.000 1.122 261 M CB -0.472 32.164 32.600 0.060 0.000 1.365 261 M HN 0.397 nan 8.290 nan 0.000 0.411 262 L N -0.085 120.753 121.223 -0.641 0.000 2.012 262 L HA -0.163 4.177 4.340 0.000 0.000 0.210 262 L C 1.997 178.662 176.870 -0.341 0.000 1.073 262 L CA 1.972 56.220 54.840 -0.987 0.000 0.748 262 L CB -0.987 40.472 42.059 -1.000 0.000 0.891 262 L HN 0.405 nan 8.230 nan 0.000 0.431 263 L N -0.458 120.663 121.223 -0.170 0.000 2.046 263 L HA -0.197 4.143 4.340 0.000 0.000 0.208 263 L C 2.675 179.640 176.870 0.159 0.000 1.077 263 L CA 1.269 56.090 54.840 -0.031 0.000 0.747 263 L CB -0.906 41.085 42.059 -0.113 0.000 0.896 263 L HN 0.429 nan 8.230 nan 0.000 0.432 264 A N -0.731 122.237 122.820 0.247 0.000 1.933 264 A HA -0.168 4.152 4.320 0.000 0.000 0.218 264 A C 2.467 180.176 177.584 0.207 0.000 1.175 264 A CA 1.974 54.164 52.037 0.255 0.000 0.628 264 A CB -0.458 18.584 19.000 0.070 0.000 0.814 264 A HN 0.416 nan 8.150 nan 0.000 0.444 265 S N -0.098 115.682 115.700 0.135 0.000 2.387 265 S HA -0.099 4.372 4.470 0.000 0.000 0.226 265 S C 1.878 176.559 174.600 0.135 0.000 1.026 265 S CA 1.337 59.630 58.200 0.155 0.000 0.972 265 S CB -0.181 63.161 63.200 0.236 0.000 0.814 265 S HN 0.616 nan 8.310 nan 0.000 0.477 266 K N 0.366 120.834 120.400 0.113 0.000 2.097 266 K HA -0.037 4.283 4.320 0.000 0.000 0.205 266 K C 1.833 178.507 176.600 0.123 0.000 1.050 266 K CA 1.140 57.484 56.287 0.095 0.000 0.938 266 K CB -0.272 32.269 32.500 0.069 0.000 0.718 266 K HN 0.316 nan 8.250 nan 0.000 0.442 267 F N 2.012 121.992 119.950 0.049 0.000 2.084 267 F HA -0.188 4.340 4.527 0.000 0.000 0.296 267 F C 2.286 178.110 175.800 0.039 0.000 1.111 267 F CA 1.617 59.650 58.000 0.055 0.000 1.224 267 F CB 0.160 39.222 39.000 0.103 0.000 0.991 267 F HN -0.081 nan 8.300 nan 0.000 0.471 268 E N 0.132 120.426 120.200 0.157 0.000 2.307 268 E HA 0.034 4.384 4.350 0.000 0.000 0.195 268 E C 0.327 176.928 176.600 0.002 0.000 0.975 268 E CA 0.198 56.630 56.400 0.053 0.000 0.878 268 E CB -0.155 29.665 29.700 0.200 0.000 0.845 268 E HN 0.285 nan 8.360 nan 0.000 0.488 269 E N 0.309 120.527 120.200 0.030 0.000 2.366 269 E HA 0.081 4.431 4.350 0.000 0.000 0.266 269 E C 1.338 177.898 176.600 -0.068 0.000 1.051 269 E CA -0.087 56.322 56.400 0.015 0.000 0.884 269 E CB 1.071 30.817 29.700 0.076 0.000 1.006 269 E HN 0.140 nan 8.360 nan 0.000 0.417 270 I N 0.948 121.433 120.570 -0.142 0.000 2.406 270 I HA -0.198 3.972 4.170 0.000 0.000 0.249 270 I C 0.253 176.066 176.117 -0.506 0.000 1.122 270 I CA 1.034 62.110 61.300 -0.373 0.000 1.431 270 I CB 0.067 37.730 38.000 -0.561 0.000 1.087 270 I HN 0.355 nan 8.210 nan 0.000 0.424 271 Y N 1.782 122.103 120.300 0.035 0.000 2.662 271 Y HA 0.364 4.914 4.550 0.000 0.000 0.358 271 Y C -2.275 173.660 175.900 0.060 0.000 1.041 271 Y CA -3.227 54.898 58.100 0.041 0.000 1.184 271 Y CB -0.377 38.105 38.460 0.036 0.000 1.114 271 Y HN -0.036 nan 8.280 nan 0.000 0.650 272 P HA 0.183 nan 4.420 nan 0.000 0.272 272 P C -2.563 174.837 177.300 0.167 0.000 1.223 272 P CA -1.277 61.927 63.100 0.174 0.000 0.784 272 P CB 0.684 32.481 31.700 0.162 0.000 0.923 273 P HA 0.071 nan 4.420 nan 0.000 0.269 273 P C 0.139 177.504 177.300 0.108 0.000 1.215 273 P CA -0.027 63.041 63.100 -0.053 0.000 0.780 273 P CB 0.291 31.610 31.700 -0.635 0.000 0.898 274 E N 0.718 120.949 120.200 0.053 0.000 2.392 274 E HA 0.064 4.414 4.350 0.000 0.000 0.256 274 E C 0.510 177.233 176.600 0.205 0.000 1.145 274 E CA -0.800 55.673 56.400 0.122 0.000 0.929 274 E CB 0.290 30.038 29.700 0.079 0.000 0.998 274 E HN 0.035 nan 8.360 nan 0.000 0.442 275 V N 1.640 121.692 119.914 0.230 0.000 2.324 275 V HA -0.350 3.770 4.120 0.000 0.000 0.250 275 V C 2.442 178.682 176.094 0.243 0.000 1.060 275 V CA 2.619 65.083 62.300 0.275 0.000 1.042 275 V CB -1.207 30.699 31.823 0.138 0.000 0.650 275 V HN 0.873 nan 8.190 nan 0.000 0.450 276 A N -0.345 122.563 122.820 0.148 0.000 1.986 276 A HA -0.279 4.041 4.320 0.000 0.000 0.220 276 A C 2.170 179.833 177.584 0.132 0.000 1.171 276 A CA 2.083 54.198 52.037 0.130 0.000 0.640 276 A CB -0.456 18.598 19.000 0.090 0.000 0.811 276 A HN 0.694 nan 8.150 nan 0.000 0.451 277 E N -1.135 119.081 120.200 0.027 0.000 2.072 277 E HA -0.138 4.212 4.350 0.000 0.000 0.191 277 E C 1.670 178.188 176.600 -0.137 0.000 0.985 277 E CA 1.174 57.522 56.400 -0.087 0.000 0.801 277 E CB -0.329 29.140 29.700 -0.385 0.000 0.750 277 E HN 0.715 nan 8.360 nan 0.000 0.452 278 F N 0.828 120.756 119.950 -0.038 0.000 2.171 278 F HA -0.204 4.323 4.527 0.000 0.000 0.300 278 F C 2.363 178.239 175.800 0.126 0.000 1.090 278 F CA 0.782 58.793 58.000 0.018 0.000 1.293 278 F CB -0.597 38.404 39.000 0.002 0.000 1.013 278 F HN -0.127 nan 8.300 nan 0.000 0.486 279 V N -0.849 119.237 119.914 0.287 0.000 2.358 279 V HA -0.320 3.800 4.120 0.000 0.000 0.246 279 V C 2.068 178.287 176.094 0.208 0.000 1.047 279 V CA 1.825 64.267 62.300 0.236 0.000 1.035 279 V CB -1.003 30.933 31.823 0.188 0.000 0.658 279 V HN 0.382 nan 8.190 nan 0.000 0.452 280 Y N 1.939 122.311 120.300 0.120 0.000 2.069 280 Y HA -0.318 4.232 4.550 0.000 0.000 0.278 280 Y C 2.396 178.391 175.900 0.158 0.000 1.175 280 Y CA 2.475 60.644 58.100 0.114 0.000 1.134 280 Y CB -0.439 38.081 38.460 0.100 0.000 0.965 280 Y HN 0.374 nan 8.280 nan 0.000 0.498 281 I N -0.931 119.702 120.570 0.105 0.000 2.502 281 I HA -0.210 3.960 4.170 0.000 0.000 0.258 281 I C 1.666 177.915 176.117 0.221 0.000 1.172 281 I CA 2.044 63.437 61.300 0.154 0.000 1.430 281 I CB -1.206 37.000 38.000 0.343 0.000 1.086 281 I HN 0.438 nan 8.210 nan 0.000 0.440 282 T N -2.188 112.461 114.554 0.158 0.000 3.272 282 T HA 0.071 4.421 4.350 0.000 0.000 0.250 282 T C 0.680 175.297 174.700 -0.138 0.000 1.082 282 T CA 0.296 62.408 62.100 0.020 0.000 0.968 282 T CB -0.760 68.156 68.868 0.079 0.000 1.015 282 T HN 0.506 nan 8.240 nan 0.000 0.563 283 D N 2.637 122.927 120.400 -0.184 0.000 2.686 283 D HA -0.180 4.460 4.640 0.000 0.000 0.235 283 D C -0.387 175.826 176.300 -0.145 0.000 1.160 283 D CA 1.141 55.017 54.000 -0.206 0.000 0.645 283 D CB -1.864 38.837 40.800 -0.165 0.000 1.039 283 D HN 0.637 nan 8.370 nan 0.000 0.423 284 D N -1.557 118.782 120.400 -0.102 0.000 2.708 284 D HA -0.205 4.435 4.640 0.000 0.000 0.236 284 D C 0.961 177.186 176.300 -0.126 0.000 1.146 284 D CA 1.270 55.236 54.000 -0.058 0.000 0.662 284 D CB -1.546 39.242 40.800 -0.020 0.000 1.059 284 D HN 0.477 nan 8.370 nan 0.000 0.428 285 T N -1.501 112.902 114.554 -0.253 0.000 2.985 285 T HA -0.074 4.276 4.350 0.000 0.000 0.266 285 T C 0.543 174.924 174.700 -0.532 0.000 1.076 285 T CA 0.903 62.712 62.100 -0.484 0.000 1.135 285 T CB 0.157 68.552 68.868 -0.789 0.000 0.890 285 T HN 0.227 nan 8.240 nan 0.000 0.480 286 Y N 1.365 121.653 120.300 -0.021 0.000 2.485 286 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 286 Y C 0.769 176.675 175.900 0.010 0.000 0.998 286 Y CA -2.191 55.904 58.100 -0.007 0.000 1.059 286 Y CB 0.834 39.291 38.460 -0.005 0.000 1.234 286 Y HN -0.058 nan 8.280 nan 0.000 0.461 287 T N -2.192 112.465 114.554 0.172 0.000 2.788 287 T HA 0.222 4.572 4.350 0.000 0.000 0.280 287 T C 1.165 175.930 174.700 0.109 0.000 0.984 287 T CA -0.760 61.403 62.100 0.105 0.000 0.972 287 T CB 1.124 70.035 68.868 0.071 0.000 1.039 287 T HN 0.751 nan 8.240 nan 0.000 0.530 288 K N 0.209 120.661 120.400 0.086 0.000 2.148 288 K HA -0.091 4.229 4.320 0.000 0.000 0.204 288 K C 2.258 178.885 176.600 0.046 0.000 1.050 288 K CA 1.190 57.523 56.287 0.077 0.000 0.942 288 K CB -0.150 32.393 32.500 0.071 0.000 0.724 288 K HN 0.687 nan 8.250 nan 0.000 0.446 289 K N 0.601 121.021 120.400 0.033 0.000 2.097 289 K HA -0.168 4.152 4.320 0.000 0.000 0.205 289 K C 2.010 178.604 176.600 -0.009 0.000 1.050 289 K CA 1.402 57.693 56.287 0.008 0.000 0.938 289 K CB 0.072 32.576 32.500 0.006 0.000 0.718 289 K HN 0.226 nan 8.250 nan 0.000 0.442 290 Q N 0.070 119.873 119.800 0.005 0.000 2.096 290 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 290 Q C 2.110 178.070 176.000 -0.066 0.000 0.982 290 Q CA 1.685 57.473 55.803 -0.025 0.000 0.850 290 Q CB 0.021 28.764 28.738 0.007 0.000 0.901 290 Q HN 0.157 nan 8.270 nan 0.000 0.422 291 V N 0.866 120.760 119.914 -0.034 0.000 2.295 291 V HA -0.240 3.880 4.120 0.000 0.000 0.246 291 V C 2.158 178.213 176.094 -0.065 0.000 1.049 291 V CA 1.271 63.540 62.300 -0.052 0.000 1.024 291 V CB -0.409 31.426 31.823 0.019 0.000 0.648 291 V HN 0.373 nan 8.190 nan 0.000 0.447 292 L N -0.359 120.841 121.223 -0.038 0.000 2.093 292 L HA -0.088 4.252 4.340 0.000 0.000 0.208 292 L C 2.583 179.415 176.870 -0.063 0.000 1.085 292 L CA 1.802 56.616 54.840 -0.043 0.000 0.755 292 L CB -1.335 40.707 42.059 -0.027 0.000 0.904 292 L HN 0.336 nan 8.230 nan 0.000 0.435 293 R N -1.073 119.381 120.500 -0.077 0.000 2.092 293 R HA -0.165 4.175 4.340 0.000 0.000 0.231 293 R C 2.152 178.419 176.300 -0.054 0.000 1.119 293 R CA 1.149 57.193 56.100 -0.095 0.000 0.970 293 R CB -0.266 29.981 30.300 -0.088 0.000 0.864 293 R HN 0.154 nan 8.270 nan 0.000 0.440 294 M N 1.359 120.907 119.600 -0.088 0.000 2.159 294 M HA -0.159 4.321 4.480 0.000 0.000 0.263 294 M C 1.947 178.165 176.300 -0.137 0.000 1.063 294 M CA 1.669 56.891 55.300 -0.131 0.000 1.110 294 M CB -0.201 32.273 32.600 -0.211 0.000 1.374 294 M HN 0.089 nan 8.290 nan 0.000 0.411 295 E N -1.191 118.941 120.200 -0.114 0.000 2.049 295 E HA -0.352 3.998 4.350 0.000 0.000 0.198 295 E C 2.016 178.577 176.600 -0.065 0.000 1.007 295 E CA 2.081 58.412 56.400 -0.115 0.000 0.809 295 E CB -0.464 29.178 29.700 -0.097 0.000 0.749 295 E HN 0.834 nan 8.360 nan 0.000 0.450 296 H N -0.587 118.411 119.070 -0.120 0.000 2.436 296 H HA -0.063 4.493 4.556 0.000 0.000 0.294 296 H C 2.128 177.393 175.328 -0.105 0.000 1.048 296 H CA 1.107 57.090 56.048 -0.108 0.000 1.353 296 H CB 0.055 29.790 29.762 -0.044 0.000 1.414 296 H HN 0.255 nan 8.280 nan 0.000 0.536 297 L N 0.292 121.582 121.223 0.112 0.000 2.046 297 L HA -0.099 4.241 4.340 0.000 0.000 0.208 297 L C 2.083 179.011 176.870 0.097 0.000 1.077 297 L CA 1.222 56.125 54.840 0.104 0.000 0.747 297 L CB -0.643 41.496 42.059 0.134 0.000 0.896 297 L HN 0.262 nan 8.230 nan 0.000 0.432 298 V N -0.333 119.567 119.914 -0.025 0.000 2.295 298 V HA -0.303 3.817 4.120 0.000 0.000 0.246 298 V C 2.591 178.588 176.094 -0.162 0.000 1.049 298 V CA 2.006 64.271 62.300 -0.058 0.000 1.024 298 V CB -0.576 31.065 31.823 -0.304 0.000 0.648 298 V HN 0.435 nan 8.190 nan 0.000 0.447 299 L N -0.488 120.530 121.223 -0.342 0.000 2.012 299 L HA -0.250 4.090 4.340 0.000 0.000 0.210 299 L C 2.626 179.145 176.870 -0.586 0.000 1.073 299 L CA 1.893 56.333 54.840 -0.666 0.000 0.748 299 L CB -0.605 40.804 42.059 -1.084 0.000 0.891 299 L HN 0.312 nan 8.230 nan 0.000 0.431 300 K N -0.539 119.648 120.400 -0.355 0.000 2.002 300 K HA -0.146 4.174 4.320 0.000 0.000 0.209 300 K C 1.996 178.538 176.600 -0.097 0.000 1.048 300 K CA 1.317 57.503 56.287 -0.167 0.000 0.930 300 K CB -0.351 32.091 32.500 -0.097 0.000 0.714 300 K HN 0.069 nan 8.250 nan 0.000 0.438 301 V N 1.887 121.764 119.914 -0.061 0.000 2.407 301 V HA -0.203 3.917 4.120 0.000 0.000 0.248 301 V C 1.997 178.042 176.094 -0.082 0.000 1.055 301 V CA 1.534 63.786 62.300 -0.080 0.000 1.049 301 V CB -0.400 31.354 31.823 -0.115 0.000 0.662 301 V HN 0.311 nan 8.190 nan 0.000 0.455 302 L N 0.692 121.860 121.223 -0.092 0.000 2.599 302 L HA 0.029 4.369 4.340 0.000 0.000 0.230 302 L C 1.458 178.271 176.870 -0.095 0.000 1.141 302 L CA 0.942 55.714 54.840 -0.112 0.000 0.877 302 L CB -1.023 40.921 42.059 -0.193 0.000 1.009 302 L HN 0.724 nan 8.230 nan 0.000 0.447 303 T N -4.261 110.253 114.554 -0.066 0.000 3.996 303 T HA -0.335 4.015 4.350 0.000 0.000 0.348 303 T C 0.436 175.240 174.700 0.174 0.000 0.757 303 T CA 0.767 62.905 62.100 0.063 0.000 1.898 303 T CB -2.689 66.214 68.868 0.058 0.000 1.861 303 T HN 0.347 nan 8.240 nan 0.000 0.821 304 F N -1.025 118.864 119.950 -0.102 0.000 2.914 304 F HA -0.149 4.378 4.527 0.000 0.000 0.304 304 F C 0.516 176.257 175.800 -0.099 0.000 0.712 304 F CA 1.252 59.191 58.000 -0.102 0.000 1.211 304 F CB -1.508 37.451 39.000 -0.068 0.000 1.515 304 F HN 0.524 nan 8.300 nan 0.000 0.350 305 D N 1.908 122.306 120.400 -0.003 0.000 2.494 305 D HA 0.358 4.998 4.640 0.000 0.000 0.217 305 D C 1.205 177.437 176.300 -0.113 0.000 1.153 305 D CA -0.090 53.898 54.000 -0.020 0.000 0.954 305 D CB 0.444 41.241 40.800 -0.005 0.000 1.034 305 D HN 0.316 nan 8.370 nan 0.000 0.518 306 L N 0.427 121.546 121.223 -0.174 0.000 2.515 306 L HA 0.166 4.506 4.340 0.000 0.000 0.223 306 L C 1.499 178.109 176.870 -0.433 0.000 1.079 306 L CA 0.145 54.779 54.840 -0.343 0.000 0.857 306 L CB 0.252 42.022 42.059 -0.481 0.000 1.050 306 L HN 0.170 nan 8.230 nan 0.000 0.476 307 A N 1.484 124.075 122.820 -0.383 0.000 3.051 307 A HA 0.510 4.830 4.320 0.000 0.000 0.257 307 A C 0.671 178.183 177.584 -0.121 0.000 1.785 307 A CA -0.107 51.751 52.037 -0.300 0.000 1.420 307 A CB -0.861 18.205 19.000 0.110 0.000 1.063 307 A HN 0.214 nan 8.150 nan 0.000 0.630 308 A N 2.216 124.963 122.820 -0.121 0.000 2.363 308 A HA 0.618 4.938 4.320 0.000 0.000 0.270 308 A C -2.540 174.985 177.584 -0.098 0.000 1.121 308 A CA -1.482 50.511 52.037 -0.074 0.000 0.800 308 A CB -0.023 18.962 19.000 -0.025 0.000 1.052 308 A HN 0.438 nan 8.150 nan 0.000 0.493 309 P HA 0.264 nan 4.420 nan 0.000 0.271 309 P C -0.048 177.182 177.300 -0.117 0.000 1.220 309 P CA 0.248 63.240 63.100 -0.180 0.000 0.768 309 P CB 0.951 32.545 31.700 -0.175 0.000 0.848 310 T N -1.504 112.941 114.554 -0.182 0.000 2.930 310 T HA 0.279 4.629 4.350 0.000 0.000 0.290 310 T C 1.166 175.781 174.700 -0.141 0.000 1.052 310 T CA -0.803 61.217 62.100 -0.132 0.000 1.017 310 T CB 0.599 69.353 68.868 -0.191 0.000 1.137 310 T HN -0.037 nan 8.240 nan 0.000 0.511 311 V N 1.515 121.349 119.914 -0.134 0.000 2.277 311 V HA -0.278 3.842 4.120 0.000 0.000 0.253 311 V C 2.773 178.692 176.094 -0.293 0.000 1.067 311 V CA 2.712 64.933 62.300 -0.132 0.000 1.047 311 V CB -1.329 30.362 31.823 -0.220 0.000 0.649 311 V HN 1.037 nan 8.190 nan 0.000 0.447 312 N N -0.299 118.056 118.700 -0.574 0.000 2.094 312 N HA -0.252 4.488 4.740 0.000 0.000 0.191 312 N C 1.873 177.174 175.510 -0.348 0.000 1.023 312 N CA 1.835 54.617 53.050 -0.446 0.000 0.857 312 N CB -0.134 38.095 38.487 -0.431 0.000 1.013 312 N HN 0.634 nan 8.380 nan 0.000 0.426 313 Q N -1.562 118.021 119.800 -0.362 0.000 2.230 313 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 313 Q C 1.269 176.982 176.000 -0.479 0.000 0.963 313 Q CA 0.887 56.452 55.803 -0.397 0.000 0.866 313 Q CB 0.007 28.480 28.738 -0.441 0.000 0.931 313 Q HN 0.392 nan 8.270 nan 0.000 0.452 314 F N 0.375 120.082 119.950 -0.406 0.000 2.094 314 F HA -0.085 4.442 4.527 0.000 0.000 0.291 314 F C 1.972 177.175 175.800 -0.995 0.000 1.109 314 F CA 0.733 58.365 58.000 -0.614 0.000 1.221 314 F CB -0.652 38.027 39.000 -0.534 0.000 1.014 314 F HN -0.032 nan 8.300 nan 0.000 0.473 315 L N -0.535 120.284 121.223 -0.675 0.000 2.010 315 L HA -0.371 3.969 4.340 0.000 0.000 0.219 315 L C 2.481 178.635 176.870 -1.194 0.000 1.077 315 L CA 2.103 56.416 54.840 -0.878 0.000 0.773 315 L CB -1.234 40.413 42.059 -0.688 0.000 0.892 315 L HN 0.199 nan 8.230 nan 0.000 0.436 316 T N -1.092 112.950 114.554 -0.854 0.000 2.802 316 T HA -0.242 4.108 4.350 0.000 0.000 0.269 316 T C 1.797 176.319 174.700 -0.296 0.000 1.062 316 T CA 1.541 63.330 62.100 -0.519 0.000 1.133 316 T CB -0.057 68.626 68.868 -0.309 0.000 0.852 316 T HN 0.449 nan 8.240 nan 0.000 0.485 317 Q N -0.691 118.926 119.800 -0.305 0.000 2.008 317 Q HA -0.065 4.275 4.340 0.000 0.000 0.196 317 Q C 2.172 178.156 176.000 -0.028 0.000 0.973 317 Q CA 1.189 56.911 55.803 -0.135 0.000 0.826 317 Q CB -0.386 28.326 28.738 -0.044 0.000 0.894 317 Q HN 0.538 nan 8.270 nan 0.000 0.439 318 Y N 0.475 120.612 120.300 -0.273 0.000 2.151 318 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 318 Y C 2.231 177.999 175.900 -0.220 0.000 1.166 318 Y CA 0.404 58.217 58.100 -0.480 0.000 1.163 318 Y CB -1.141 36.929 38.460 -0.651 0.000 0.974 318 Y HN 0.077 nan 8.280 nan 0.000 0.511 319 F N -0.409 119.554 119.950 0.020 0.000 2.154 319 F HA -0.233 4.294 4.527 0.000 0.000 0.301 319 F C 2.375 178.264 175.800 0.148 0.000 1.087 319 F CA 0.460 58.578 58.000 0.198 0.000 1.274 319 F CB -1.469 37.638 39.000 0.178 0.000 1.009 319 F HN 0.084 nan 8.300 nan 0.000 0.485 320 L N -0.794 120.601 121.223 0.286 0.000 2.079 320 L HA -0.237 4.103 4.340 0.000 0.000 0.210 320 L C 1.571 178.592 176.870 0.250 0.000 1.081 320 L CA 1.449 56.424 54.840 0.225 0.000 0.752 320 L CB -0.950 41.216 42.059 0.179 0.000 0.896 320 L HN 0.276 nan 8.230 nan 0.000 0.433 321 H N 0.058 119.148 119.070 0.033 0.000 2.749 321 H HA 0.119 4.675 4.556 0.000 0.000 0.306 321 H C 0.188 175.549 175.328 0.055 0.000 1.091 321 H CA -0.360 55.681 56.048 -0.012 0.000 1.180 321 H CB 0.033 29.711 29.762 -0.139 0.000 1.349 321 H HN 0.474 nan 8.280 nan 0.000 0.570 322 Q N 1.218 121.148 119.800 0.216 0.000 2.230 322 Q HA 0.170 4.510 4.340 0.000 0.000 0.248 322 Q C -0.168 175.886 176.000 0.090 0.000 0.915 322 Q CA -0.579 55.337 55.803 0.188 0.000 0.900 322 Q CB 1.336 30.183 28.738 0.182 0.000 1.229 322 Q HN 0.286 nan 8.270 nan 0.000 0.439 323 Q N 2.837 122.675 119.800 0.065 0.000 2.363 323 Q HA 0.334 4.674 4.340 0.000 0.000 0.265 323 Q C -2.122 173.890 176.000 0.020 0.000 1.032 323 Q CA -1.721 54.099 55.803 0.029 0.000 0.746 323 Q CB 0.995 29.742 28.738 0.016 0.000 1.237 323 Q HN 0.558 nan 8.270 nan 0.000 0.475 324 P HA 0.147 nan 4.420 nan 0.000 0.270 324 P C -0.525 176.787 177.300 0.020 0.000 1.227 324 P CA -0.345 62.766 63.100 0.017 0.000 0.788 324 P CB 0.612 32.317 31.700 0.009 0.000 0.926 325 A N 1.999 124.836 122.820 0.028 0.000 2.566 325 A HA 0.057 4.377 4.320 0.000 0.000 0.245 325 A C 0.624 178.199 177.584 -0.015 0.000 1.056 325 A CA 0.022 52.074 52.037 0.026 0.000 0.757 325 A CB -0.818 18.206 19.000 0.040 0.000 0.979 325 A HN 0.686 nan 8.150 nan 0.000 0.508 326 N N 2.393 121.059 118.700 -0.056 0.000 2.524 326 N HA 0.126 4.866 4.740 0.000 0.000 0.261 326 N C 1.003 176.404 175.510 -0.181 0.000 0.998 326 N CA -0.061 52.928 53.050 -0.102 0.000 0.915 326 N CB 1.161 39.584 38.487 -0.106 0.000 1.187 326 N HN 0.734 nan 8.380 nan 0.000 0.507 327 C N 3.343 122.528 119.300 -0.192 0.000 2.403 327 C HA -0.039 4.421 4.460 0.000 0.000 0.279 327 C C 2.126 176.675 174.990 -0.734 0.000 1.269 327 C CA 0.572 59.376 59.018 -0.356 0.000 1.774 327 C CB -0.612 27.002 27.740 -0.210 0.000 1.993 327 C HN 0.681 nan 8.230 nan 0.000 0.496 328 K N 0.742 120.803 120.400 -0.564 0.000 2.116 328 K HA 0.022 4.342 4.320 0.000 0.000 0.203 328 K C 2.173 178.633 176.600 -0.234 0.000 1.052 328 K CA 1.219 57.265 56.287 -0.402 0.000 0.952 328 K CB -0.070 32.323 32.500 -0.177 0.000 0.729 328 K HN 0.521 nan 8.250 nan 0.000 0.446 329 V N 1.729 121.499 119.914 -0.240 0.000 2.223 329 V HA -0.265 3.855 4.120 0.000 0.000 0.244 329 V C 1.922 177.843 176.094 -0.288 0.000 1.045 329 V CA 1.788 63.947 62.300 -0.235 0.000 1.000 329 V CB -0.504 31.154 31.823 -0.274 0.000 0.635 329 V HN 0.349 nan 8.190 nan 0.000 0.445 330 E N 0.358 120.260 120.200 -0.498 0.000 2.045 330 E HA -0.297 4.053 4.350 0.000 0.000 0.212 330 E C 2.398 178.924 176.600 -0.124 0.000 1.039 330 E CA 2.048 57.963 56.400 -0.808 0.000 0.860 330 E CB -0.467 28.845 29.700 -0.647 0.000 0.776 330 E HN 0.436 nan 8.360 nan 0.000 0.467 331 S N 0.405 116.106 115.700 0.002 0.000 2.392 331 S HA -0.197 4.273 4.470 0.000 0.000 0.232 331 S C 1.845 176.594 174.600 0.249 0.000 1.041 331 S CA 1.278 59.650 58.200 0.285 0.000 1.026 331 S CB -0.202 63.220 63.200 0.370 0.000 0.845 331 S HN 0.215 nan 8.310 nan 0.000 0.465 332 L N 0.566 121.839 121.223 0.084 0.000 2.446 332 L HA 0.346 4.686 4.340 0.000 0.000 0.219 332 L C 1.985 178.915 176.870 0.100 0.000 1.116 332 L CA 1.084 55.961 54.840 0.061 0.000 0.844 332 L CB -0.503 41.547 42.059 -0.015 0.000 0.970 332 L HN 0.175 nan 8.230 nan 0.000 0.457 333 A N -0.024 122.874 122.820 0.130 0.000 1.872 333 A HA -0.137 4.183 4.320 0.000 0.000 0.214 333 A C 2.180 179.929 177.584 0.276 0.000 1.187 333 A CA 1.872 54.067 52.037 0.263 0.000 0.614 333 A CB -0.437 18.846 19.000 0.471 0.000 0.826 333 A HN 0.487 nan 8.150 nan 0.000 0.442 334 M N -1.718 118.092 119.600 0.350 0.000 2.065 334 M HA -0.114 4.366 4.480 0.000 0.000 0.259 334 M C 2.219 178.487 176.300 -0.052 0.000 1.071 334 M CA 2.106 57.570 55.300 0.274 0.000 1.109 334 M CB -0.862 32.014 32.600 0.459 0.000 1.313 334 M HN 0.499 nan 8.290 nan 0.000 0.408 335 F N 1.851 121.508 119.950 -0.489 0.000 2.063 335 F HA -0.306 4.221 4.527 0.000 0.000 0.297 335 F C 1.901 177.342 175.800 -0.598 0.000 1.099 335 F CA 2.015 59.310 58.000 -1.175 0.000 1.220 335 F CB -0.465 37.906 39.000 -1.049 0.000 0.972 335 F HN 0.007 nan 8.300 nan 0.000 0.487 336 L N -0.415 120.508 121.223 -0.499 0.000 2.179 336 L HA 0.021 4.361 4.340 0.000 0.000 0.208 336 L C 2.834 179.489 176.870 -0.358 0.000 1.096 336 L CA 0.914 55.462 54.840 -0.488 0.000 0.779 336 L CB -1.405 40.541 42.059 -0.187 0.000 0.922 336 L HN 0.352 nan 8.230 nan 0.000 0.443 337 G N -0.330 108.361 108.800 -0.181 0.000 2.418 337 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 337 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 337 G C 1.452 176.296 174.900 -0.092 0.000 1.158 337 G CA 0.636 45.693 45.100 -0.073 0.000 0.771 337 G HN 0.386 nan 8.290 nan 0.000 0.545 338 E N -0.298 119.799 120.200 -0.172 0.000 2.209 338 E HA -0.078 4.272 4.350 0.000 0.000 0.196 338 E C 2.110 178.501 176.600 -0.349 0.000 0.993 338 E CA 0.551 56.802 56.400 -0.249 0.000 0.819 338 E CB -0.089 29.472 29.700 -0.233 0.000 0.745 338 E HN 0.459 nan 8.360 nan 0.000 0.477 339 L N 0.053 120.986 121.223 -0.482 0.000 2.558 339 L HA 0.023 4.363 4.340 0.000 0.000 0.225 339 L C 2.211 178.879 176.870 -0.337 0.000 1.128 339 L CA 0.502 55.097 54.840 -0.408 0.000 0.868 339 L CB 0.103 41.886 42.059 -0.460 0.000 1.006 339 L HN 0.039 nan 8.230 nan 0.000 0.454 340 S N 0.169 115.578 115.700 -0.485 0.000 2.383 340 S HA -0.128 4.342 4.470 0.000 0.000 0.227 340 S C 1.940 176.471 174.600 -0.115 0.000 1.026 340 S CA 0.902 58.672 58.200 -0.716 0.000 0.981 340 S CB -0.790 61.938 63.200 -0.785 0.000 0.818 340 S HN 0.407 nan 8.310 nan 0.000 0.472 341 L N 1.103 122.264 121.223 -0.103 0.000 2.081 341 L HA -0.115 4.225 4.340 0.000 0.000 0.212 341 L C 2.510 179.393 176.870 0.022 0.000 1.080 341 L CA 0.967 55.790 54.840 -0.028 0.000 0.754 341 L CB -0.875 41.113 42.059 -0.118 0.000 0.893 341 L HN 0.289 nan 8.230 nan 0.000 0.433 342 I N -0.658 119.916 120.570 0.006 0.000 2.226 342 I HA -0.176 3.994 4.170 0.000 0.000 0.245 342 I C 0.535 176.742 176.117 0.150 0.000 1.100 342 I CA 1.363 62.702 61.300 0.065 0.000 1.374 342 I CB -0.745 37.268 38.000 0.022 0.000 1.057 342 I HN 0.248 nan 8.210 nan 0.000 0.413 343 D N 1.185 121.713 120.400 0.213 0.000 2.454 343 D HA 0.366 5.006 4.640 0.000 0.000 0.225 343 D C 0.938 177.372 176.300 0.225 0.000 1.081 343 D CA 0.016 54.161 54.000 0.241 0.000 0.864 343 D CB 2.117 43.113 40.800 0.327 0.000 1.040 343 D HN 0.039 nan 8.370 nan 0.000 0.517 344 A N 2.358 125.243 122.820 0.107 0.000 2.014 344 A HA -0.118 4.202 4.320 0.000 0.000 0.218 344 A C 1.125 178.690 177.584 -0.033 0.000 1.163 344 A CA 0.845 52.912 52.037 0.050 0.000 0.652 344 A CB 0.179 19.169 19.000 -0.017 0.000 0.808 344 A HN 0.346 nan 8.150 nan 0.000 0.449 345 D N -0.834 119.533 120.400 -0.055 0.000 2.736 345 D HA 0.279 4.919 4.640 0.000 0.000 0.293 345 D C -1.962 174.241 176.300 -0.162 0.000 1.241 345 D CA -1.461 52.465 54.000 -0.122 0.000 0.965 345 D CB 0.933 41.668 40.800 -0.108 0.000 0.992 345 D HN 0.265 nan 8.370 nan 0.000 0.510 346 P HA 0.094 nan 4.420 nan 0.000 0.322 346 P C 0.436 177.439 177.300 -0.495 0.000 1.305 346 P CA -0.045 62.779 63.100 -0.460 0.000 1.114 346 P CB 0.284 31.645 31.700 -0.565 0.000 1.600 347 Y N -0.196 120.136 120.300 0.053 0.000 2.583 347 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 347 Y C 1.968 177.919 175.900 0.085 0.000 1.157 347 Y CA 0.349 58.531 58.100 0.136 0.000 1.315 347 Y CB -0.506 38.042 38.460 0.148 0.000 1.021 347 Y HN -0.105 nan 8.280 nan 0.000 0.536 348 L N -0.154 121.117 121.223 0.080 0.000 2.558 348 L HA 0.036 4.376 4.340 0.000 0.000 0.225 348 L C 1.939 178.794 176.870 -0.026 0.000 1.128 348 L CA 1.042 55.915 54.840 0.055 0.000 0.868 348 L CB -0.330 41.742 42.059 0.022 0.000 1.006 348 L HN 0.007 nan 8.230 nan 0.000 0.454 349 K N -1.466 118.832 120.400 -0.169 0.000 2.103 349 K HA -0.050 4.270 4.320 0.000 0.000 0.204 349 K C 0.093 176.561 176.600 -0.220 0.000 1.052 349 K CA 0.901 57.011 56.287 -0.295 0.000 0.945 349 K CB 0.092 32.234 32.500 -0.596 0.000 0.722 349 K HN 0.142 nan 8.250 nan 0.000 0.443 350 Y N -0.000 120.311 120.300 0.018 0.000 2.593 350 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 350 Y C 0.382 176.306 175.900 0.040 0.000 1.223 350 Y CA -1.067 57.044 58.100 0.018 0.000 1.350 350 Y CB 0.472 38.950 38.460 0.030 0.000 1.499 350 Y HN -0.238 nan 8.280 nan 0.000 0.554 351 L N 0.907 122.266 121.223 0.227 0.000 2.333 351 L HA 0.430 4.770 4.340 0.000 0.000 0.269 351 L C -1.814 175.117 176.870 0.102 0.000 1.010 351 L CA -1.902 53.021 54.840 0.137 0.000 0.818 351 L CB 1.689 43.803 42.059 0.091 0.000 1.306 351 L HN 0.298 nan 8.230 nan 0.000 0.430 352 P HA -0.263 nan 4.420 nan 0.000 0.217 352 P C 1.556 178.870 177.300 0.024 0.000 1.158 352 P CA 1.986 65.173 63.100 0.144 0.000 0.887 352 P CB 0.070 31.939 31.700 0.282 0.000 0.792 353 S N -1.817 113.674 115.700 -0.349 0.000 2.399 353 S HA -0.116 4.354 4.470 0.000 0.000 0.231 353 S C 1.973 176.544 174.600 -0.050 0.000 1.022 353 S CA 1.423 59.113 58.200 -0.851 0.000 0.983 353 S CB -1.544 61.040 63.200 -1.026 0.000 0.803 353 S HN -0.024 nan 8.310 nan 0.000 0.480 354 V N 1.426 121.349 119.914 0.013 0.000 2.300 354 V HA 0.009 4.129 4.120 0.000 0.000 0.241 354 V C 2.407 178.438 176.094 -0.104 0.000 1.034 354 V CA 1.397 63.639 62.300 -0.097 0.000 1.021 354 V CB -0.644 31.027 31.823 -0.253 0.000 0.662 354 V HN 0.373 nan 8.190 nan 0.000 0.458 355 I N 0.993 121.521 120.570 -0.071 0.000 2.151 355 I HA -0.293 3.877 4.170 0.000 0.000 0.243 355 I C 2.594 178.734 176.117 0.039 0.000 1.080 355 I CA 1.996 63.270 61.300 -0.042 0.000 1.339 355 I CB -0.728 37.269 38.000 -0.006 0.000 1.039 355 I HN 0.250 nan 8.210 nan 0.000 0.409 356 A N 0.350 123.215 122.820 0.076 0.000 1.978 356 A HA -0.148 4.172 4.320 0.000 0.000 0.220 356 A C 2.443 180.294 177.584 0.445 0.000 1.170 356 A CA 1.950 54.085 52.037 0.163 0.000 0.636 356 A CB -1.531 17.454 19.000 -0.024 0.000 0.810 356 A HN 0.491 nan 8.150 nan 0.000 0.448 357 G N -0.534 108.487 108.800 0.369 0.000 2.434 357 G HA2 0.020 3.980 3.960 0.000 0.000 0.214 357 G HA3 0.020 3.980 3.960 0.000 0.000 0.214 357 G C 1.820 176.788 174.900 0.114 0.000 1.202 357 G CA 1.496 46.654 45.100 0.097 0.000 0.788 357 G HN 0.805 nan 8.290 nan 0.000 0.539 358 A N 1.242 124.074 122.820 0.021 0.000 1.883 358 A HA 0.170 4.490 4.320 0.000 0.000 0.217 358 A C 2.841 180.564 177.584 0.232 0.000 1.186 358 A CA 2.619 54.716 52.037 0.100 0.000 0.624 358 A CB -0.977 18.024 19.000 0.003 0.000 0.822 358 A HN 0.935 nan 8.150 nan 0.000 0.444 359 A N -1.445 121.503 122.820 0.214 0.000 1.940 359 A HA -0.111 4.209 4.320 0.000 0.000 0.219 359 A C 2.061 179.857 177.584 0.353 0.000 1.176 359 A CA 1.746 53.916 52.037 0.222 0.000 0.631 359 A CB -0.706 18.399 19.000 0.174 0.000 0.814 359 A HN 0.729 nan 8.150 nan 0.000 0.446 360 F N -0.315 119.865 119.950 0.383 0.000 2.206 360 F HA -0.085 4.442 4.527 0.000 0.000 0.298 360 F C 2.150 178.212 175.800 0.436 0.000 1.090 360 F CA 1.967 60.258 58.000 0.485 0.000 1.323 360 F CB -0.329 39.100 39.000 0.716 0.000 1.028 360 F HN 0.467 nan 8.300 nan 0.000 0.492 361 H N 0.020 119.298 119.070 0.347 0.000 2.261 361 H HA -0.122 4.434 4.556 0.000 0.000 0.301 361 H C 2.191 177.593 175.328 0.124 0.000 1.067 361 H CA 2.277 58.458 56.048 0.222 0.000 1.297 361 H CB -0.822 29.061 29.762 0.203 0.000 1.377 361 H HN 0.209 nan 8.280 nan 0.000 0.492 362 L N 0.822 122.084 121.223 0.067 0.000 1.997 362 L HA -0.172 4.169 4.340 0.000 0.000 0.216 362 L C 2.644 179.586 176.870 0.120 0.000 1.074 362 L CA 2.242 57.115 54.840 0.056 0.000 0.763 362 L CB -1.733 40.439 42.059 0.189 0.000 0.890 362 L HN 0.490 nan 8.230 nan 0.000 0.434 363 A N -1.233 121.645 122.820 0.097 0.000 1.908 363 A HA -0.230 4.090 4.320 0.000 0.000 0.218 363 A C 2.241 179.787 177.584 -0.065 0.000 1.181 363 A CA 1.899 53.956 52.037 0.032 0.000 0.627 363 A CB -0.861 18.139 19.000 0.001 0.000 0.818 363 A HN 0.419 nan 8.150 nan 0.000 0.445 364 L N -1.681 119.456 121.223 -0.143 0.000 2.017 364 L HA -0.136 4.204 4.340 0.000 0.000 0.208 364 L C 2.269 179.117 176.870 -0.036 0.000 1.073 364 L CA 2.267 56.996 54.840 -0.185 0.000 0.745 364 L CB -1.151 40.745 42.059 -0.272 0.000 0.894 364 L HN 0.546 nan 8.230 nan 0.000 0.432 365 Y N 0.144 120.355 120.300 -0.150 0.000 2.036 365 Y HA -0.293 4.257 4.550 0.000 0.000 0.273 365 Y C 2.696 178.534 175.900 -0.103 0.000 1.135 365 Y CA 2.380 60.392 58.100 -0.146 0.000 1.106 365 Y CB -1.086 37.211 38.460 -0.272 0.000 0.976 365 Y HN 0.195 nan 8.280 nan 0.000 0.483 366 T N -0.377 114.063 114.554 -0.190 0.000 2.624 366 T HA -0.259 4.091 4.350 0.000 0.000 0.266 366 T C 1.979 176.568 174.700 -0.186 0.000 1.050 366 T CA 2.392 64.361 62.100 -0.219 0.000 1.163 366 T CB -0.846 68.027 68.868 0.007 0.000 0.861 366 T HN 0.239 nan 8.240 nan 0.000 0.443 367 V N 0.453 120.296 119.914 -0.118 0.000 2.649 367 V HA 0.001 4.121 4.120 0.000 0.000 0.248 367 V C 2.130 178.161 176.094 -0.105 0.000 1.054 367 V CA 1.934 64.174 62.300 -0.100 0.000 1.073 367 V CB -0.075 31.694 31.823 -0.089 0.000 0.699 367 V HN 0.697 nan 8.190 nan 0.000 0.463 368 T N -4.098 110.391 114.554 -0.109 0.000 3.130 368 T HA 0.408 4.758 4.350 0.000 0.000 0.288 368 T C 1.407 176.067 174.700 -0.068 0.000 0.936 368 T CA 0.662 62.714 62.100 -0.080 0.000 0.897 368 T CB 1.087 69.920 68.868 -0.058 0.000 1.178 368 T HN 0.607 nan 8.240 nan 0.000 0.543 369 G N 1.860 110.602 108.800 -0.097 0.000 2.363 369 G HA2 -0.311 3.650 3.960 0.000 0.000 0.238 369 G HA3 -0.311 3.650 3.960 0.000 0.000 0.238 369 G C 0.247 175.238 174.900 0.151 0.000 1.062 369 G CA 0.217 45.307 45.100 -0.017 0.000 0.629 369 G HN 0.616 nan 8.290 nan 0.000 0.514 370 Q N 0.417 120.269 119.800 0.088 0.000 2.700 370 Q HA 0.550 4.890 4.340 0.000 0.000 0.232 370 Q C 0.156 176.258 176.000 0.171 0.000 1.110 370 Q CA 1.012 56.877 55.803 0.103 0.000 1.026 370 Q CB 0.496 29.261 28.738 0.046 0.000 1.311 370 Q HN 0.389 nan 8.270 nan 0.000 0.583 371 S N -1.344 114.465 115.700 0.182 0.000 2.656 371 S HA 0.167 4.637 4.470 0.000 0.000 0.273 371 S C -1.673 173.111 174.600 0.308 0.000 1.168 371 S CA -0.831 57.563 58.200 0.324 0.000 0.817 371 S CB 0.689 64.119 63.200 0.384 0.000 1.146 371 S HN 0.706 nan 8.310 nan 0.000 0.475 372 W N 4.442 125.864 121.300 0.203 0.000 2.538 372 W HA -0.046 4.614 4.660 0.000 0.000 0.390 372 W C -2.677 173.903 176.519 0.101 0.000 0.914 372 W CA -0.175 57.245 57.345 0.125 0.000 0.974 372 W CB -0.437 28.952 29.460 -0.119 0.000 1.066 372 W HN 0.252 nan 8.180 nan 0.000 0.607 373 P HA -0.108 nan 4.420 nan 0.000 0.267 373 P C 0.712 177.745 177.300 -0.446 0.000 1.205 373 P CA 0.462 63.338 63.100 -0.372 0.000 0.765 373 P CB 0.772 32.325 31.700 -0.245 0.000 0.828 374 E N 2.905 122.999 120.200 -0.177 0.000 2.108 374 E HA -0.288 4.062 4.350 0.000 0.000 0.203 374 E C 1.876 178.417 176.600 -0.099 0.000 1.022 374 E CA 2.329 58.674 56.400 -0.091 0.000 0.823 374 E CB -0.777 28.901 29.700 -0.038 0.000 0.744 374 E HN 0.324 nan 8.360 nan 0.000 0.456 375 S N -1.366 114.277 115.700 -0.095 0.000 2.392 375 S HA -0.160 4.310 4.470 0.000 0.000 0.232 375 S C 1.322 175.922 174.600 -0.000 0.000 1.041 375 S CA 1.518 59.711 58.200 -0.013 0.000 1.026 375 S CB -0.163 63.055 63.200 0.029 0.000 0.845 375 S HN 0.320 nan 8.310 nan 0.000 0.465 376 L N 0.089 121.159 121.223 -0.256 0.000 2.728 376 L HA 0.412 4.752 4.340 0.000 0.000 0.238 376 L C 1.363 178.191 176.870 -0.069 0.000 1.143 376 L CA 0.149 54.768 54.840 -0.368 0.000 0.937 376 L CB -0.059 41.488 42.059 -0.854 0.000 1.225 376 L HN 0.184 nan 8.230 nan 0.000 0.507 377 I N -0.450 120.131 120.570 0.018 0.000 2.439 377 I HA -0.140 4.031 4.170 0.000 0.000 0.251 377 I C 2.619 178.795 176.117 0.098 0.000 1.139 377 I CA 1.340 62.773 61.300 0.221 0.000 1.438 377 I CB -0.059 38.045 38.000 0.173 0.000 1.085 377 I HN 0.201 nan 8.210 nan 0.000 0.427 378 R N -0.031 120.486 120.500 0.028 0.000 2.140 378 R HA -0.056 4.284 4.340 0.000 0.000 0.213 378 R C 2.238 178.522 176.300 -0.026 0.000 1.059 378 R CA 0.595 56.699 56.100 0.008 0.000 1.000 378 R CB -0.030 30.273 30.300 0.006 0.000 0.910 378 R HN 0.236 nan 8.270 nan 0.000 0.455 379 K N 0.546 120.906 120.400 -0.067 0.000 2.025 379 K HA -0.114 4.206 4.320 0.000 0.000 0.207 379 K C 1.795 178.253 176.600 -0.235 0.000 1.049 379 K CA 2.042 58.234 56.287 -0.157 0.000 0.933 379 K CB -0.020 32.333 32.500 -0.246 0.000 0.714 379 K HN 0.165 nan 8.250 nan 0.000 0.438 380 T N -4.055 110.377 114.554 -0.203 0.000 3.015 380 T HA 0.216 4.566 4.350 0.000 0.000 0.250 380 T C 1.262 175.825 174.700 -0.228 0.000 1.057 380 T CA 0.549 62.493 62.100 -0.261 0.000 1.066 380 T CB 0.336 68.969 68.868 -0.393 0.000 0.959 380 T HN 0.438 nan 8.240 nan 0.000 0.488 381 G N 0.987 109.762 108.800 -0.041 0.000 2.160 381 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 381 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 381 G C -0.367 174.648 174.900 0.192 0.000 1.008 381 G CA 0.115 45.249 45.100 0.057 0.000 0.724 381 G HN 0.563 nan 8.290 nan 0.000 0.514 382 Y N 1.532 121.828 120.300 -0.007 0.000 2.328 382 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 382 Y C 1.516 177.315 175.900 -0.168 0.000 1.008 382 Y CA -0.846 57.162 58.100 -0.153 0.000 1.129 382 Y CB 1.190 39.454 38.460 -0.326 0.000 1.185 382 Y HN 0.323 nan 8.280 nan 0.000 0.476 383 T N -0.521 114.006 114.554 -0.046 0.000 4.030 383 T HA 0.221 4.572 4.350 0.000 0.000 0.282 383 T C 0.736 175.285 174.700 -0.250 0.000 1.102 383 T CA -0.137 61.929 62.100 -0.056 0.000 1.138 383 T CB 0.159 69.020 68.868 -0.013 0.000 2.308 383 T HN 0.360 nan 8.240 nan 0.000 0.456 384 L N -0.213 120.897 121.223 -0.189 0.000 3.086 384 L HA 0.491 4.831 4.340 0.000 0.000 0.274 384 L C 1.778 178.533 176.870 -0.191 0.000 1.184 384 L CA 0.430 55.106 54.840 -0.272 0.000 1.002 384 L CB 0.288 42.217 42.059 -0.217 0.000 1.383 384 L HN 0.594 nan 8.230 nan 0.000 0.582 385 E N -1.017 119.097 120.200 -0.143 0.000 2.216 385 E HA -0.011 4.339 4.350 0.000 0.000 0.192 385 E C 2.050 178.573 176.600 -0.128 0.000 0.973 385 E CA 1.257 57.595 56.400 -0.103 0.000 0.851 385 E CB 0.220 29.883 29.700 -0.062 0.000 0.804 385 E HN 0.449 nan 8.360 nan 0.000 0.477 386 S N 0.579 116.174 115.700 -0.175 0.000 2.357 386 S HA -0.084 4.386 4.470 0.000 0.000 0.221 386 S C 1.965 176.398 174.600 -0.278 0.000 1.031 386 S CA 0.926 58.995 58.200 -0.218 0.000 0.982 386 S CB -0.544 62.494 63.200 -0.271 0.000 0.853 386 S HN 0.252 nan 8.310 nan 0.000 0.458 387 L N 1.563 122.570 121.223 -0.360 0.000 2.549 387 L HA 0.032 4.372 4.340 0.000 0.000 0.229 387 L C 2.530 179.264 176.870 -0.227 0.000 1.158 387 L CA 0.637 55.256 54.840 -0.369 0.000 0.842 387 L CB -0.526 41.253 42.059 -0.467 0.000 0.952 387 L HN 0.328 nan 8.230 nan 0.000 0.452 388 K N 0.951 121.258 120.400 -0.156 0.000 1.987 388 K HA -0.201 4.119 4.320 0.000 0.000 0.216 388 K C -0.361 176.219 176.600 -0.034 0.000 1.051 388 K CA 1.901 58.144 56.287 -0.074 0.000 0.942 388 K CB -0.894 31.578 32.500 -0.046 0.000 0.722 388 K HN 0.151 nan 8.250 nan 0.000 0.444 389 P HA -0.218 nan 4.420 nan 0.000 0.215 389 P C 1.607 178.949 177.300 0.070 0.000 1.163 389 P CA 1.324 64.464 63.100 0.066 0.000 0.894 389 P CB -0.188 31.588 31.700 0.128 0.000 0.791 390 C N -1.468 117.722 119.300 -0.184 0.000 2.432 390 C HA -0.032 4.428 4.460 0.000 0.000 0.282 390 C C 2.483 177.402 174.990 -0.117 0.000 1.388 390 C CA 0.404 59.120 59.018 -0.503 0.000 1.777 390 C CB -2.137 24.893 27.740 -1.183 0.000 1.882 390 C HN 0.071 nan 8.230 nan 0.000 0.520 391 L N 0.067 121.265 121.223 -0.042 0.000 2.095 391 L HA -0.010 4.330 4.340 0.000 0.000 0.204 391 L C 2.511 179.473 176.870 0.154 0.000 1.080 391 L CA 1.653 56.537 54.840 0.074 0.000 0.759 391 L CB -1.269 40.843 42.059 0.089 0.000 0.914 391 L HN 0.311 nan 8.230 nan 0.000 0.439 392 M N -0.274 119.402 119.600 0.127 0.000 2.399 392 M HA -0.275 4.205 4.480 0.000 0.000 0.263 392 M C 1.985 178.394 176.300 0.181 0.000 1.067 392 M CA 1.829 57.223 55.300 0.156 0.000 1.084 392 M CB -1.216 31.446 32.600 0.102 0.000 1.252 392 M HN 0.196 nan 8.290 nan 0.000 0.454 393 D N 0.420 120.918 120.400 0.163 0.000 2.204 393 D HA -0.212 4.428 4.640 0.000 0.000 0.189 393 D C 1.938 178.424 176.300 0.309 0.000 1.006 393 D CA 1.469 55.575 54.000 0.177 0.000 0.855 393 D CB -0.540 40.364 40.800 0.173 0.000 0.946 393 D HN 0.250 nan 8.370 nan 0.000 0.448 394 L N 0.067 121.514 121.223 0.375 0.000 2.131 394 L HA -0.178 4.162 4.340 0.000 0.000 0.210 394 L C 2.220 179.297 176.870 0.345 0.000 1.092 394 L CA 1.811 56.866 54.840 0.358 0.000 0.759 394 L CB -0.573 41.616 42.059 0.216 0.000 0.903 394 L HN 0.142 nan 8.230 nan 0.000 0.435 395 H N -1.293 117.908 119.070 0.218 0.000 2.333 395 H HA -0.091 4.465 4.556 0.000 0.000 0.302 395 H C 2.072 177.522 175.328 0.203 0.000 1.075 395 H CA 1.737 57.919 56.048 0.223 0.000 1.348 395 H CB 0.013 29.860 29.762 0.142 0.000 1.393 395 H HN 0.339 nan 8.280 nan 0.000 0.509 396 Q N 0.088 119.924 119.800 0.059 0.000 2.014 396 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 396 Q C 2.435 178.510 176.000 0.125 0.000 0.993 396 Q CA 2.058 57.859 55.803 -0.004 0.000 0.850 396 Q CB -1.127 27.625 28.738 0.022 0.000 0.916 396 Q HN 0.480 nan 8.270 nan 0.000 0.417 397 T N 1.080 115.760 114.554 0.209 0.000 2.649 397 T HA -0.226 4.124 4.350 0.000 0.000 0.268 397 T C 1.575 176.443 174.700 0.279 0.000 1.036 397 T CA 1.693 63.946 62.100 0.254 0.000 1.157 397 T CB -0.474 68.597 68.868 0.338 0.000 0.861 397 T HN 0.279 nan 8.240 nan 0.000 0.445 398 Y N 1.176 121.571 120.300 0.158 0.000 2.165 398 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 398 Y C 2.060 178.052 175.900 0.152 0.000 1.155 398 Y CA 0.965 59.175 58.100 0.184 0.000 1.164 398 Y CB -0.692 37.900 38.460 0.220 0.000 0.978 398 Y HN 0.221 nan 8.280 nan 0.000 0.513 399 L N -0.490 120.899 121.223 0.277 0.000 2.131 399 L HA -0.119 4.221 4.340 0.000 0.000 0.206 399 L C 2.106 179.045 176.870 0.115 0.000 1.087 399 L CA 1.172 56.074 54.840 0.105 0.000 0.767 399 L CB -0.283 41.756 42.059 -0.034 0.000 0.917 399 L HN -0.037 nan 8.230 nan 0.000 0.441 400 K N -0.177 120.303 120.400 0.133 0.000 2.444 400 K HA 0.151 4.472 4.320 0.000 0.000 0.193 400 K C 1.925 178.628 176.600 0.172 0.000 1.024 400 K CA 0.453 56.811 56.287 0.119 0.000 1.077 400 K CB 0.272 32.824 32.500 0.086 0.000 0.833 400 K HN 0.193 nan 8.250 nan 0.000 0.517 401 A N 2.841 125.794 122.820 0.222 0.000 1.869 401 A HA -0.168 4.152 4.320 0.000 0.000 0.218 401 A C -0.640 177.070 177.584 0.209 0.000 1.203 401 A CA 1.486 53.668 52.037 0.241 0.000 0.638 401 A CB -1.609 17.552 19.000 0.268 0.000 0.831 401 A HN 0.123 nan 8.150 nan 0.000 0.450 402 P HA -0.202 nan 4.420 nan 0.000 0.220 402 P C 0.997 178.370 177.300 0.120 0.000 1.155 402 P CA 1.920 65.096 63.100 0.128 0.000 0.880 402 P CB -0.125 31.634 31.700 0.098 0.000 0.790 403 Q N -3.030 116.841 119.800 0.118 0.000 2.403 403 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 403 Q C 0.768 176.835 176.000 0.111 0.000 0.932 403 Q CA 0.168 56.027 55.803 0.093 0.000 0.945 403 Q CB -0.827 27.947 28.738 0.061 0.000 1.045 403 Q HN 0.443 nan 8.270 nan 0.000 0.511 404 H N -0.381 118.726 119.070 0.062 0.000 2.790 404 H HA 0.126 4.682 4.556 0.000 0.000 0.358 404 H C 0.918 176.277 175.328 0.053 0.000 1.103 404 H CA 0.658 56.741 56.048 0.059 0.000 1.426 404 H CB 1.180 30.983 29.762 0.068 0.000 1.424 404 H HN 0.208 nan 8.280 nan 0.000 0.599 405 A N 4.252 127.151 122.820 0.131 0.000 1.972 405 A HA -0.151 4.169 4.320 0.000 0.000 0.219 405 A C 0.808 178.548 177.584 0.260 0.000 1.169 405 A CA 1.036 53.172 52.037 0.165 0.000 0.635 405 A CB 0.000 19.053 19.000 0.088 0.000 0.810 405 A HN 0.638 nan 8.150 nan 0.000 0.446 406 Q N 0.024 120.108 119.800 0.475 0.000 2.331 406 Q HA 0.427 4.767 4.340 0.000 0.000 0.257 406 Q C 0.197 176.224 176.000 0.045 0.000 0.957 406 Q CA -0.065 55.849 55.803 0.184 0.000 0.923 406 Q CB 1.448 30.241 28.738 0.091 0.000 1.212 406 Q HN 0.387 nan 8.270 nan 0.000 0.443 407 Q N 0.501 120.340 119.800 0.065 0.000 2.280 407 Q HA 0.169 4.510 4.340 0.000 0.000 0.228 407 Q C 0.926 176.959 176.000 0.055 0.000 0.857 407 Q CA 0.127 55.966 55.803 0.060 0.000 0.939 407 Q CB 0.684 29.470 28.738 0.080 0.000 1.114 407 Q HN 0.516 nan 8.270 nan 0.000 0.514 408 S N 1.518 117.244 115.700 0.043 0.000 2.365 408 S HA -0.146 4.324 4.470 0.000 0.000 0.225 408 S C 1.986 176.616 174.600 0.049 0.000 1.039 408 S CA 1.175 59.398 58.200 0.038 0.000 1.033 408 S CB -0.202 63.013 63.200 0.026 0.000 0.887 408 S HN 0.322 nan 8.310 nan 0.000 0.447 409 I N 1.094 121.688 120.570 0.040 0.000 2.090 409 I HA -0.252 3.918 4.170 0.000 0.000 0.236 409 I C 2.714 179.009 176.117 0.296 0.000 1.064 409 I CA 1.407 62.776 61.300 0.114 0.000 1.324 409 I CB -0.445 37.525 38.000 -0.050 0.000 1.044 409 I HN 0.196 nan 8.210 nan 0.000 0.399 410 R N 0.685 121.355 120.500 0.282 0.000 2.154 410 R HA -0.237 4.103 4.340 0.000 0.000 0.236 410 R C 2.292 178.721 176.300 0.215 0.000 1.121 410 R CA 1.999 58.306 56.100 0.345 0.000 0.915 410 R CB -0.589 29.837 30.300 0.209 0.000 0.856 410 R HN 0.367 nan 8.270 nan 0.000 0.431 411 E N 0.824 121.101 120.200 0.129 0.000 2.086 411 E HA -0.290 4.060 4.350 0.000 0.000 0.205 411 E C 1.797 178.429 176.600 0.053 0.000 1.027 411 E CA 1.446 57.892 56.400 0.076 0.000 0.830 411 E CB -0.438 29.294 29.700 0.054 0.000 0.751 411 E HN 0.371 nan 8.360 nan 0.000 0.456 412 K N 0.255 120.676 120.400 0.037 0.000 2.034 412 K HA -0.202 4.119 4.320 0.000 0.000 0.214 412 K C 1.124 177.612 176.600 -0.188 0.000 1.051 412 K CA 1.498 57.728 56.287 -0.095 0.000 0.931 412 K CB -0.343 32.057 32.500 -0.167 0.000 0.715 412 K HN 0.142 nan 8.250 nan 0.000 0.446 413 Y N 0.960 121.238 120.300 -0.036 0.000 2.871 413 Y HA 0.083 4.633 4.550 0.000 0.000 0.378 413 Y C 0.972 176.847 175.900 -0.042 0.000 1.069 413 Y CA 0.231 58.300 58.100 -0.052 0.000 1.662 413 Y CB 0.310 38.813 38.460 0.070 0.000 1.561 413 Y HN 0.097 nan 8.280 nan 0.000 0.483 414 K N -0.885 119.557 120.400 0.069 0.000 2.425 414 K HA 0.038 4.358 4.320 0.000 0.000 0.201 414 K C 0.606 177.235 176.600 0.049 0.000 1.128 414 K CA -0.207 56.109 56.287 0.049 0.000 1.000 414 K CB 0.408 32.928 32.500 0.034 0.000 0.961 414 K HN 0.142 nan 8.250 nan 0.000 0.555 415 N N 1.341 120.075 118.700 0.056 0.000 2.381 415 N HA -0.074 4.667 4.740 0.000 0.000 0.241 415 N C 0.964 176.502 175.510 0.047 0.000 1.279 415 N CA 0.748 53.831 53.050 0.054 0.000 0.896 415 N CB 1.317 39.847 38.487 0.072 0.000 1.118 415 N HN 0.055 nan 8.380 nan 0.000 0.438 416 S N 2.642 118.337 115.700 -0.008 0.000 2.370 416 S HA -0.234 4.237 4.470 0.000 0.000 0.226 416 S C 1.747 176.252 174.600 -0.159 0.000 1.033 416 S CA 1.551 59.709 58.200 -0.071 0.000 1.011 416 S CB -0.349 62.810 63.200 -0.069 0.000 0.852 416 S HN 0.771 nan 8.310 nan 0.000 0.457 417 K N 1.041 121.363 120.400 -0.131 0.000 2.113 417 K HA -0.135 4.185 4.320 0.000 0.000 0.208 417 K C 0.106 176.522 176.600 -0.308 0.000 1.047 417 K CA 1.384 57.511 56.287 -0.265 0.000 0.928 417 K CB -0.249 32.069 32.500 -0.302 0.000 0.716 417 K HN 0.705 nan 8.250 nan 0.000 0.446 418 Y N 0.159 120.421 120.300 -0.063 0.000 2.602 418 Y HA 0.232 4.782 4.550 0.000 0.000 0.373 418 Y C -0.766 175.277 175.900 0.238 0.000 0.960 418 Y CA -1.073 57.127 58.100 0.168 0.000 1.281 418 Y CB -0.121 38.476 38.460 0.228 0.000 1.308 418 Y HN 0.159 nan 8.280 nan 0.000 0.595 419 H N -0.482 118.674 119.070 0.144 0.000 2.580 419 H HA -0.234 4.322 4.556 0.000 0.000 0.316 419 H C 1.719 177.090 175.328 0.071 0.000 1.073 419 H CA 0.769 56.867 56.048 0.084 0.000 1.135 419 H CB -1.519 28.284 29.762 0.068 0.000 1.437 419 H HN 0.884 nan 8.280 nan 0.000 0.404 420 G N -0.588 108.293 108.800 0.134 0.000 2.291 420 G HA2 -0.417 3.543 3.960 0.000 0.000 0.287 420 G HA3 -0.417 3.543 3.960 0.000 0.000 0.287 420 G C 1.481 176.405 174.900 0.040 0.000 0.998 420 G CA 1.456 46.603 45.100 0.079 0.000 0.728 420 G HN 1.160 nan 8.290 nan 0.000 0.519 421 V N -1.227 118.717 119.914 0.050 0.000 2.736 421 V HA -0.228 3.892 4.120 0.000 0.000 0.262 421 V C 2.658 178.575 176.094 -0.296 0.000 1.114 421 V CA 2.863 65.119 62.300 -0.072 0.000 1.133 421 V CB -1.141 30.651 31.823 -0.053 0.000 0.703 421 V HN 1.128 nan 8.190 nan 0.000 0.495 422 S N 0.484 115.975 115.700 -0.348 0.000 2.446 422 S HA 0.117 4.587 4.470 0.000 0.000 0.225 422 S C 1.753 176.254 174.600 -0.165 0.000 1.016 422 S CA 1.157 59.058 58.200 -0.499 0.000 0.943 422 S CB -0.527 62.472 63.200 -0.335 0.000 0.786 422 S HN 0.595 nan 8.310 nan 0.000 0.508 423 L N 1.098 122.273 121.223 -0.080 0.000 2.313 423 L HA 0.226 4.566 4.340 0.000 0.000 0.214 423 L C 0.765 177.625 176.870 -0.016 0.000 1.119 423 L CA 0.097 54.923 54.840 -0.024 0.000 0.809 423 L CB -0.715 41.340 42.059 -0.007 0.000 0.933 423 L HN 0.243 nan 8.230 nan 0.000 0.449 424 L N 0.229 121.437 121.223 -0.025 0.000 2.503 424 L HA -0.068 4.272 4.340 0.000 0.000 0.287 424 L C 0.211 177.083 176.870 0.003 0.000 1.252 424 L CA 0.179 55.014 54.840 -0.009 0.000 0.835 424 L CB -0.190 41.869 42.059 0.000 0.000 1.099 424 L HN 0.149 nan 8.230 nan 0.000 0.516 425 N N 1.120 119.803 118.700 -0.029 0.000 2.515 425 N HA 0.372 5.112 4.740 0.000 0.000 0.279 425 N C -2.441 172.973 175.510 -0.161 0.000 1.164 425 N CA -0.918 52.092 53.050 -0.066 0.000 0.982 425 N CB 0.856 39.303 38.487 -0.065 0.000 1.170 425 N HN 0.434 nan 8.380 nan 0.000 0.474 426 P HA 0.386 nan 4.420 nan 0.000 0.293 426 P C -2.743 174.380 177.300 -0.296 0.000 1.291 426 P CA -1.594 61.124 63.100 -0.638 0.000 0.867 426 P CB 0.692 31.874 31.700 -0.865 0.000 1.074 427 P HA -0.019 nan 4.420 nan 0.000 0.266 427 P C 0.824 178.198 177.300 0.124 0.000 1.193 427 P CA 0.299 63.383 63.100 -0.027 0.000 0.770 427 P CB 0.448 32.192 31.700 0.073 0.000 0.836 428 E N 0.727 120.991 120.200 0.106 0.000 2.276 428 E HA 0.017 4.367 4.350 0.000 0.000 0.193 428 E C 0.212 176.933 176.600 0.202 0.000 0.983 428 E CA 0.299 56.763 56.400 0.107 0.000 0.861 428 E CB 0.044 29.770 29.700 0.044 0.000 0.817 428 E HN 0.481 nan 8.360 nan 0.000 0.485 429 T N -2.507 112.179 114.554 0.220 0.000 2.896 429 T HA 0.497 4.847 4.350 0.000 0.000 0.297 429 T C 0.384 175.157 174.700 0.122 0.000 1.108 429 T CA -0.956 61.270 62.100 0.211 0.000 1.004 429 T CB 1.552 70.494 68.868 0.123 0.000 1.159 429 T HN 0.099 nan 8.240 nan 0.000 0.499 430 L N 0.033 121.230 121.223 -0.044 0.000 2.749 430 L HA 0.436 4.776 4.340 0.000 0.000 0.242 430 L C 0.060 176.769 176.870 -0.268 0.000 1.103 430 L CA -0.464 54.160 54.840 -0.360 0.000 0.906 430 L CB -0.279 41.452 42.059 -0.547 0.000 1.228 430 L HN 0.843 nan 8.230 nan 0.000 0.517 431 N N 1.114 119.768 118.700 -0.077 0.000 2.590 431 N HA -0.100 4.640 4.740 0.000 0.000 0.273 431 N C -1.108 174.370 175.510 -0.054 0.000 1.210 431 N CA 0.325 53.353 53.050 -0.037 0.000 0.676 431 N CB -0.768 37.711 38.487 -0.014 0.000 0.881 431 N HN 0.167 nan 8.380 nan 0.000 0.550 432 L N 0.000 121.208 121.223 -0.026 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 432 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502