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 1qhh_1_B DATA FIRST_RESID 168 DATA SEQUENCE YYEKVVSDVY QEYQQRLLRN HSLDFDDLIM TTIQLFDRVP DVLHYYQYKF DATA SEQUENCE QYIHIDEYQD TNRAQYTLVK KLAERFQNIC AVGDADQSIY RWRGADIQNI DATA SEQUENCE LSFERDYPNA KVILLEQNYR STKRILQAAN EVIEHNVNRK PKRIWTENPE DATA SEQUENCE GKPILYYEAM NEADEAQFVA GRIREAVERG ERRYRDFAVL YRTNAQSRVM DATA SEQUENCE EEMLLKANIP YQIVGGLKFY DRKEIKDILA YLRVIANPDD DLSLLRIINV DATA SEQUENCE PKRGIGASTI D 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 168 Y HA 0.000 nan 4.550 nan 0.000 0.201 168 Y C 0.000 175.979 175.900 0.131 0.000 1.272 168 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 168 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 169 Y N 2.657 122.795 120.300 -0.270 0.000 2.136 169 Y HA -0.380 4.170 4.550 0.000 0.000 0.271 169 Y C 1.951 177.698 175.900 -0.256 0.000 1.252 169 Y CA 3.029 60.949 58.100 -0.301 0.000 1.117 169 Y CB -0.378 38.048 38.460 -0.058 0.000 0.932 169 Y HN 0.533 nan 8.280 nan 0.000 0.512 170 E N -0.485 119.706 120.200 -0.014 0.000 2.331 170 E HA -0.241 4.109 4.350 0.000 0.000 0.199 170 E C 1.987 178.498 176.600 -0.149 0.000 1.008 170 E CA 1.103 57.448 56.400 -0.091 0.000 0.843 170 E CB -0.144 29.590 29.700 0.056 0.000 0.761 170 E HN 0.333 nan 8.360 nan 0.000 0.507 171 K N 0.729 121.019 120.400 -0.184 0.000 2.031 171 K HA -0.082 4.238 4.320 0.000 0.000 0.205 171 K C 1.851 178.341 176.600 -0.184 0.000 1.049 171 K CA 0.867 57.069 56.287 -0.143 0.000 0.939 171 K CB -0.292 32.140 32.500 -0.114 0.000 0.717 171 K HN -0.066 nan 8.250 nan 0.000 0.438 172 V N 0.401 120.140 119.914 -0.292 0.000 2.594 172 V HA -0.188 3.932 4.120 0.000 0.000 0.253 172 V C 2.207 178.158 176.094 -0.239 0.000 1.069 172 V CA 1.511 63.664 62.300 -0.244 0.000 1.082 172 V CB -0.291 31.362 31.823 -0.284 0.000 0.680 172 V HN 0.119 nan 8.190 nan 0.000 0.469 173 V N 0.884 120.596 119.914 -0.335 0.000 2.379 173 V HA -0.163 3.957 4.120 0.000 0.000 0.245 173 V C 2.556 178.598 176.094 -0.087 0.000 1.044 173 V CA 2.053 64.181 62.300 -0.287 0.000 1.036 173 V CB -0.517 31.034 31.823 -0.454 0.000 0.664 173 V HN 0.753 nan 8.190 nan 0.000 0.453 174 S N -0.610 115.068 115.700 -0.036 0.000 2.474 174 S HA -0.197 4.273 4.470 0.000 0.000 0.235 174 S C 1.502 176.121 174.600 0.032 0.000 0.997 174 S CA 1.515 59.757 58.200 0.070 0.000 0.949 174 S CB -0.370 62.858 63.200 0.046 0.000 0.766 174 S HN 0.648 nan 8.310 nan 0.000 0.517 175 D N 0.943 121.333 120.400 -0.017 0.000 2.120 175 D HA 0.010 4.650 4.640 0.000 0.000 0.202 175 D C 1.857 178.160 176.300 0.006 0.000 0.972 175 D CA 0.827 54.815 54.000 -0.020 0.000 0.837 175 D CB -0.095 40.678 40.800 -0.046 0.000 0.989 175 D HN 0.218 nan 8.370 nan 0.000 0.469 176 V N -0.018 119.895 119.914 -0.002 0.000 2.871 176 V HA -0.138 3.982 4.120 0.000 0.000 0.256 176 V C 1.664 177.837 176.094 0.132 0.000 1.082 176 V CA 1.080 63.397 62.300 0.028 0.000 1.105 176 V CB -0.513 31.285 31.823 -0.043 0.000 0.713 176 V HN 0.327 nan 8.190 nan 0.000 0.473 177 Y N 1.100 121.390 120.300 -0.017 0.000 2.184 177 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 177 Y C 2.461 178.428 175.900 0.112 0.000 1.129 177 Y CA 2.170 60.298 58.100 0.048 0.000 1.144 177 Y CB -0.726 37.733 38.460 -0.001 0.000 0.995 177 Y HN 0.405 nan 8.280 nan 0.000 0.513 178 Q N 0.281 120.079 119.800 -0.004 0.000 2.030 178 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 178 Q C 2.288 178.273 176.000 -0.025 0.000 0.986 178 Q CA 2.398 58.138 55.803 -0.105 0.000 0.843 178 Q CB -0.244 28.446 28.738 -0.080 0.000 0.904 178 Q HN 0.473 nan 8.270 nan 0.000 0.420 179 E N -0.916 119.303 120.200 0.032 0.000 2.077 179 E HA -0.237 4.113 4.350 0.000 0.000 0.193 179 E C 1.695 178.337 176.600 0.070 0.000 0.989 179 E CA 1.434 57.856 56.400 0.036 0.000 0.800 179 E CB -0.587 29.140 29.700 0.044 0.000 0.746 179 E HN 0.547 nan 8.360 nan 0.000 0.452 180 Y N 1.094 121.402 120.300 0.014 0.000 2.081 180 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 180 Y C 2.144 178.058 175.900 0.022 0.000 1.163 180 Y CA 2.424 60.546 58.100 0.038 0.000 1.135 180 Y CB -0.412 38.111 38.460 0.104 0.000 0.970 180 Y HN 0.105 nan 8.280 nan 0.000 0.498 181 Q N -0.004 119.755 119.800 -0.067 0.000 2.096 181 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 181 Q C 2.157 178.056 176.000 -0.169 0.000 0.982 181 Q CA 1.724 57.427 55.803 -0.167 0.000 0.850 181 Q CB -0.496 28.165 28.738 -0.128 0.000 0.901 181 Q HN 0.592 nan 8.270 nan 0.000 0.422 182 Q N 0.211 119.941 119.800 -0.116 0.000 2.050 182 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 182 Q C 2.118 178.050 176.000 -0.114 0.000 0.980 182 Q CA 1.224 56.967 55.803 -0.100 0.000 0.840 182 Q CB -0.359 28.337 28.738 -0.069 0.000 0.898 182 Q HN 0.180 nan 8.270 nan 0.000 0.424 183 R N 0.022 120.453 120.500 -0.115 0.000 2.120 183 R HA -0.076 4.264 4.340 0.000 0.000 0.234 183 R C 2.115 178.320 176.300 -0.158 0.000 1.123 183 R CA 0.614 56.646 56.100 -0.113 0.000 0.975 183 R CB -0.289 29.963 30.300 -0.080 0.000 0.866 183 R HN 0.114 nan 8.270 nan 0.000 0.446 184 L N -0.537 120.549 121.223 -0.228 0.000 2.044 184 L HA -0.052 4.288 4.340 0.000 0.000 0.205 184 L C 1.954 178.732 176.870 -0.153 0.000 1.075 184 L CA 1.312 56.016 54.840 -0.228 0.000 0.747 184 L CB -0.661 41.196 42.059 -0.335 0.000 0.903 184 L HN 0.163 nan 8.230 nan 0.000 0.435 185 L N -0.800 120.337 121.223 -0.143 0.000 2.012 185 L HA -0.215 4.125 4.340 0.000 0.000 0.210 185 L C 2.776 179.530 176.870 -0.193 0.000 1.073 185 L CA 1.584 56.358 54.840 -0.110 0.000 0.748 185 L CB -0.338 41.665 42.059 -0.094 0.000 0.891 185 L HN 0.152 nan 8.230 nan 0.000 0.431 186 R N -0.493 119.891 120.500 -0.193 0.000 2.103 186 R HA -0.151 4.189 4.340 0.000 0.000 0.242 186 R C 1.339 177.459 176.300 -0.300 0.000 1.142 186 R CA 1.606 57.566 56.100 -0.232 0.000 0.960 186 R CB -0.364 29.847 30.300 -0.149 0.000 0.858 186 R HN 0.479 nan 8.270 nan 0.000 0.439 187 N N -0.180 118.394 118.700 -0.210 0.000 2.336 187 N HA -0.036 4.704 4.740 0.000 0.000 0.189 187 N C -0.612 174.849 175.510 -0.081 0.000 1.113 187 N CA 0.301 53.262 53.050 -0.149 0.000 0.858 187 N CB 0.153 38.587 38.487 -0.088 0.000 0.970 187 N HN 0.170 nan 8.380 nan 0.000 0.471 188 H N -0.468 118.563 119.070 -0.064 0.000 2.672 188 H HA -0.126 4.430 4.556 0.000 0.000 0.325 188 H C -0.630 174.654 175.328 -0.073 0.000 1.158 188 H CA 0.289 56.299 56.048 -0.064 0.000 1.134 188 H CB -1.893 27.839 29.762 -0.050 0.000 1.553 188 H HN 0.040 nan 8.280 nan 0.000 0.419 189 S N 0.836 116.546 115.700 0.017 0.000 2.542 189 S HA 0.788 5.258 4.470 0.000 0.000 0.293 189 S C 0.291 174.846 174.600 -0.075 0.000 1.089 189 S CA -0.919 57.253 58.200 -0.047 0.000 0.961 189 S CB 2.602 65.755 63.200 -0.077 0.000 1.062 189 S HN 0.278 nan 8.310 nan 0.000 0.483 190 L N 2.559 123.721 121.223 -0.101 0.000 2.381 190 L HA 0.531 4.871 4.340 0.000 0.000 0.268 190 L C -0.572 176.210 176.870 -0.147 0.000 0.997 190 L CA -1.021 53.754 54.840 -0.108 0.000 0.818 190 L CB 1.986 43.984 42.059 -0.101 0.000 1.310 190 L HN 0.676 nan 8.230 nan 0.000 0.416 191 D N 0.458 120.802 120.400 -0.093 0.000 2.478 191 D HA 0.165 4.805 4.640 0.000 0.000 0.274 191 D C 0.720 176.955 176.300 -0.109 0.000 1.234 191 D CA -0.209 53.740 54.000 -0.084 0.000 1.069 191 D CB 0.572 41.432 40.800 0.101 0.000 1.113 191 D HN 0.275 nan 8.370 nan 0.000 0.571 192 F N -0.345 119.627 119.950 0.037 0.000 2.259 192 F HA -0.012 4.515 4.527 0.000 0.000 0.298 192 F C 1.984 177.793 175.800 0.015 0.000 1.088 192 F CA 0.921 58.931 58.000 0.018 0.000 1.358 192 F CB -0.185 38.820 39.000 0.009 0.000 1.040 192 F HN 0.251 nan 8.300 nan 0.000 0.505 193 D N -0.096 120.424 120.400 0.201 0.000 2.264 193 D HA -0.145 4.495 4.640 0.000 0.000 0.208 193 D C 1.495 177.850 176.300 0.092 0.000 0.966 193 D CA 0.985 55.059 54.000 0.124 0.000 0.864 193 D CB -0.288 40.573 40.800 0.101 0.000 0.933 193 D HN 0.296 nan 8.370 nan 0.000 0.499 194 D N 0.819 121.266 120.400 0.079 0.000 2.178 194 D HA -0.065 4.575 4.640 0.000 0.000 0.202 194 D C 2.413 178.720 176.300 0.011 0.000 0.974 194 D CA 0.199 54.224 54.000 0.041 0.000 0.841 194 D CB -0.106 40.699 40.800 0.009 0.000 0.953 194 D HN 0.250 nan 8.370 nan 0.000 0.478 195 L N 0.471 121.703 121.223 0.014 0.000 2.081 195 L HA -0.193 4.147 4.340 0.000 0.000 0.212 195 L C 2.419 179.281 176.870 -0.014 0.000 1.080 195 L CA 0.990 55.829 54.840 -0.002 0.000 0.754 195 L CB -0.285 41.797 42.059 0.039 0.000 0.893 195 L HN 0.060 nan 8.230 nan 0.000 0.433 196 I N -1.547 119.029 120.570 0.009 0.000 2.585 196 I HA -0.198 3.972 4.170 0.000 0.000 0.254 196 I C 2.460 178.565 176.117 -0.019 0.000 1.129 196 I CA 0.728 62.024 61.300 -0.006 0.000 1.455 196 I CB -0.051 37.963 38.000 0.024 0.000 1.111 196 I HN 0.271 nan 8.210 nan 0.000 0.433 197 M N 0.521 120.124 119.600 0.005 0.000 2.175 197 M HA -0.156 4.324 4.480 0.000 0.000 0.264 197 M C 2.150 178.435 176.300 -0.025 0.000 1.063 197 M CA 1.692 56.997 55.300 0.009 0.000 1.119 197 M CB -0.088 32.538 32.600 0.043 0.000 1.377 197 M HN 0.129 nan 8.290 nan 0.000 0.415 198 T N -0.448 114.079 114.554 -0.045 0.000 2.812 198 T HA -0.134 4.216 4.350 0.000 0.000 0.264 198 T C 1.769 176.379 174.700 -0.149 0.000 1.042 198 T CA 2.013 64.069 62.100 -0.073 0.000 1.140 198 T CB -0.593 68.236 68.868 -0.065 0.000 0.870 198 T HN 0.615 nan 8.240 nan 0.000 0.445 199 T N 1.207 115.626 114.554 -0.225 0.000 2.915 199 T HA 0.037 4.387 4.350 0.000 0.000 0.269 199 T C 1.978 176.331 174.700 -0.578 0.000 1.071 199 T CA 0.624 62.441 62.100 -0.472 0.000 1.132 199 T CB -0.679 67.852 68.868 -0.562 0.000 0.878 199 T HN 0.383 nan 8.240 nan 0.000 0.479 200 I N 0.735 121.153 120.570 -0.253 0.000 2.315 200 I HA -0.149 4.021 4.170 0.000 0.000 0.248 200 I C 2.969 179.079 176.117 -0.012 0.000 1.117 200 I CA 1.296 62.558 61.300 -0.063 0.000 1.404 200 I CB -0.376 37.641 38.000 0.027 0.000 1.071 200 I HN 0.377 nan 8.210 nan 0.000 0.419 201 Q N 0.202 119.975 119.800 -0.044 0.000 2.079 201 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 201 Q C 2.297 178.292 176.000 -0.007 0.000 0.974 201 Q CA 1.322 57.119 55.803 -0.010 0.000 0.840 201 Q CB -0.244 28.482 28.738 -0.021 0.000 0.898 201 Q HN 0.371 nan 8.270 nan 0.000 0.430 202 L N 0.262 121.443 121.223 -0.069 0.000 1.989 202 L HA -0.196 4.144 4.340 0.000 0.000 0.211 202 L C 1.967 178.910 176.870 0.122 0.000 1.071 202 L CA 1.836 56.658 54.840 -0.029 0.000 0.749 202 L CB -0.687 41.294 42.059 -0.130 0.000 0.890 202 L HN 0.090 nan 8.230 nan 0.000 0.431 203 F N 0.272 120.241 119.950 0.032 0.000 2.161 203 F HA -0.201 4.326 4.527 0.000 0.000 0.300 203 F C 2.390 178.202 175.800 0.020 0.000 1.089 203 F CA 1.368 59.393 58.000 0.041 0.000 1.282 203 F CB -1.196 37.839 39.000 0.058 0.000 1.010 203 F HN 0.263 nan 8.300 nan 0.000 0.485 204 D N -0.899 119.629 120.400 0.215 0.000 2.249 204 D HA -0.005 4.635 4.640 0.000 0.000 0.205 204 D C 2.375 178.719 176.300 0.074 0.000 0.962 204 D CA 0.573 54.646 54.000 0.122 0.000 0.860 204 D CB -0.100 40.759 40.800 0.097 0.000 0.955 204 D HN 0.231 nan 8.370 nan 0.000 0.505 205 R N -0.173 120.366 120.500 0.066 0.000 2.100 205 R HA 0.097 4.437 4.340 0.000 0.000 0.220 205 R C 0.638 176.956 176.300 0.029 0.000 1.091 205 R CA 0.348 56.470 56.100 0.038 0.000 0.986 205 R CB 0.753 31.069 30.300 0.026 0.000 0.888 205 R HN -0.032 nan 8.270 nan 0.000 0.444 206 V N 1.910 121.850 119.914 0.044 0.000 2.320 206 V HA 0.288 4.408 4.120 0.000 0.000 0.268 206 V C -2.436 173.661 176.094 0.005 0.000 1.021 206 V CA -2.092 60.220 62.300 0.020 0.000 0.813 206 V CB 1.763 33.601 31.823 0.026 0.000 1.054 206 V HN -0.018 nan 8.190 nan 0.000 0.444 207 P HA -0.090 nan 4.420 nan 0.000 0.217 207 P C 0.936 177.947 177.300 -0.482 0.000 1.148 207 P CA 1.366 64.306 63.100 -0.268 0.000 0.828 207 P CB 0.263 31.797 31.700 -0.276 0.000 0.783 208 D N -1.323 118.929 120.400 -0.247 0.000 2.265 208 D HA -0.097 4.543 4.640 0.000 0.000 0.208 208 D C 1.856 178.149 176.300 -0.010 0.000 0.977 208 D CA 0.783 54.706 54.000 -0.128 0.000 0.871 208 D CB -0.504 40.265 40.800 -0.053 0.000 0.925 208 D HN 0.048 nan 8.370 nan 0.000 0.485 209 V N 0.647 120.597 119.914 0.059 0.000 2.407 209 V HA -0.164 3.956 4.120 0.000 0.000 0.245 209 V C 2.326 178.626 176.094 0.343 0.000 1.041 209 V CA 0.764 63.216 62.300 0.253 0.000 1.040 209 V CB -0.337 31.701 31.823 0.357 0.000 0.671 209 V HN 0.150 nan 8.190 nan 0.000 0.455 210 L N 0.469 121.749 121.223 0.094 0.000 1.970 210 L HA -0.231 4.109 4.340 0.000 0.000 0.212 210 L C 2.413 179.328 176.870 0.076 0.000 1.071 210 L CA 2.223 56.909 54.840 -0.258 0.000 0.751 210 L CB -1.177 40.716 42.059 -0.277 0.000 0.889 210 L HN 0.471 nan 8.230 nan 0.000 0.432 211 H N -2.792 116.312 119.070 0.057 0.000 2.422 211 H HA -0.245 4.311 4.556 0.000 0.000 0.298 211 H C 2.006 177.450 175.328 0.194 0.000 1.098 211 H CA 1.390 57.525 56.048 0.146 0.000 1.315 211 H CB -0.188 29.641 29.762 0.111 0.000 1.382 211 H HN 0.509 nan 8.280 nan 0.000 0.523 212 Y N 0.873 121.213 120.300 0.067 0.000 2.145 212 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 212 Y C 1.782 177.561 175.900 -0.202 0.000 1.145 212 Y CA 1.396 59.417 58.100 -0.132 0.000 1.148 212 Y CB -0.595 37.682 38.460 -0.304 0.000 0.981 212 Y HN 0.092 nan 8.280 nan 0.000 0.507 213 Y N 0.601 120.852 120.300 -0.081 0.000 2.314 213 Y HA -0.175 4.375 4.550 0.000 0.000 0.293 213 Y C 2.536 178.315 175.900 -0.201 0.000 1.129 213 Y CA 1.643 59.536 58.100 -0.345 0.000 1.201 213 Y CB -0.600 37.804 38.460 -0.094 0.000 0.999 213 Y HN 0.237 nan 8.280 nan 0.000 0.541 214 Q N -1.477 118.391 119.800 0.113 0.000 2.226 214 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 214 Q C 1.375 177.446 176.000 0.118 0.000 0.975 214 Q CA 1.581 57.453 55.803 0.116 0.000 0.866 214 Q CB -0.228 28.539 28.738 0.049 0.000 0.915 214 Q HN 0.577 nan 8.270 nan 0.000 0.440 215 Y N 0.161 120.468 120.300 0.012 0.000 2.448 215 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 215 Y C 2.206 178.070 175.900 -0.061 0.000 1.114 215 Y CA 0.615 58.775 58.100 0.100 0.000 1.235 215 Y CB 0.221 38.668 38.460 -0.022 0.000 1.045 215 Y HN -0.060 nan 8.280 nan 0.000 0.554 216 K N 0.165 120.445 120.400 -0.201 0.000 1.973 216 K HA -0.095 4.225 4.320 0.000 0.000 0.210 216 K C -0.287 176.233 176.600 -0.134 0.000 1.045 216 K CA 0.948 57.021 56.287 -0.357 0.000 0.937 216 K CB -0.347 31.652 32.500 -0.836 0.000 0.721 216 K HN 0.032 nan 8.250 nan 0.000 0.438 217 F N 2.710 122.639 119.950 -0.035 0.000 2.541 217 F HA 0.104 4.631 4.527 0.000 0.000 0.347 217 F C 1.404 177.076 175.800 -0.214 0.000 1.242 217 F CA 0.033 58.005 58.000 -0.047 0.000 1.123 217 F CB 0.296 39.315 39.000 0.033 0.000 1.354 217 F HN 0.187 nan 8.300 nan 0.000 0.621 218 Q N 1.216 120.886 119.800 -0.216 0.000 2.212 218 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 218 Q C -0.469 175.014 176.000 -0.861 0.000 0.950 218 Q CA 0.974 56.265 55.803 -0.853 0.000 0.863 218 Q CB 0.251 28.366 28.738 -1.038 0.000 0.944 218 Q HN 0.519 nan 8.270 nan 0.000 0.465 219 Y N 0.740 120.921 120.300 -0.199 0.000 2.447 219 Y HA 0.274 4.824 4.550 0.000 0.000 0.325 219 Y C -0.337 175.436 175.900 -0.212 0.000 0.976 219 Y CA -0.975 56.998 58.100 -0.212 0.000 1.280 219 Y CB 0.882 39.257 38.460 -0.142 0.000 1.104 219 Y HN -0.074 nan 8.280 nan 0.000 0.486 220 I N 3.598 124.062 120.570 -0.176 0.000 2.472 220 I HA 0.254 4.424 4.170 0.000 0.000 0.290 220 I C -0.337 175.586 176.117 -0.323 0.000 1.016 220 I CA -0.727 60.478 61.300 -0.159 0.000 1.348 220 I CB 0.703 38.635 38.000 -0.114 0.000 1.417 220 I HN 0.589 nan 8.210 nan 0.000 0.521 221 H N 4.870 123.915 119.070 -0.042 0.000 2.840 221 H HA 0.581 5.137 4.556 0.000 0.000 0.340 221 H C -0.803 174.507 175.328 -0.031 0.000 1.004 221 H CA -0.545 55.480 56.048 -0.038 0.000 1.288 221 H CB 2.220 31.962 29.762 -0.034 0.000 1.607 221 H HN 0.554 nan 8.280 nan 0.000 0.522 222 I N 1.774 122.390 120.570 0.078 0.000 2.418 222 I HA 0.359 4.529 4.170 0.000 0.000 0.287 222 I C -0.764 175.414 176.117 0.102 0.000 1.008 222 I CA -0.372 60.988 61.300 0.101 0.000 1.104 222 I CB 1.067 39.158 38.000 0.152 0.000 1.264 222 I HN 0.547 nan 8.210 nan 0.000 0.438 223 D N 5.021 125.478 120.400 0.095 0.000 2.354 223 D HA 0.237 4.877 4.640 0.000 0.000 0.247 223 D C -0.119 176.251 176.300 0.117 0.000 1.138 223 D CA 0.648 54.697 54.000 0.081 0.000 0.958 223 D CB 0.824 41.653 40.800 0.048 0.000 1.144 223 D HN 0.561 nan 8.370 nan 0.000 0.458 224 E N 1.221 121.483 120.200 0.104 0.000 2.269 224 E HA -0.297 4.053 4.350 0.000 0.000 0.223 224 E C 0.248 176.943 176.600 0.159 0.000 1.244 224 E CA 0.299 56.766 56.400 0.113 0.000 0.713 224 E CB -1.765 27.990 29.700 0.092 0.000 1.178 224 E HN 0.560 nan 8.360 nan 0.000 0.370 225 Y N 1.206 121.530 120.300 0.040 0.000 2.483 225 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 225 Y C 2.493 178.432 175.900 0.064 0.000 1.143 225 Y CA 2.118 60.256 58.100 0.063 0.000 1.289 225 Y CB 0.304 38.798 38.460 0.057 0.000 0.983 225 Y HN 0.306 nan 8.280 nan 0.000 0.556 226 Q N -1.073 118.771 119.800 0.074 0.000 2.378 226 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 226 Q C 0.410 176.393 176.000 -0.029 0.000 0.954 226 Q CA 1.424 57.225 55.803 -0.003 0.000 0.901 226 Q CB -0.285 28.474 28.738 0.034 0.000 0.981 226 Q HN 0.376 nan 8.270 nan 0.000 0.483 227 D N 1.153 121.558 120.400 0.009 0.000 2.339 227 D HA 0.066 4.707 4.640 0.000 0.000 0.217 227 D C -0.264 176.017 176.300 -0.031 0.000 1.050 227 D CA 0.227 54.251 54.000 0.040 0.000 0.856 227 D CB 0.223 41.099 40.800 0.126 0.000 0.922 227 D HN 0.105 nan 8.370 nan 0.000 0.518 228 T N 1.486 115.982 114.554 -0.097 0.000 2.901 228 T HA 0.152 4.502 4.350 0.000 0.000 0.301 228 T C 0.456 175.099 174.700 -0.096 0.000 1.012 228 T CA -0.458 61.574 62.100 -0.112 0.000 1.135 228 T CB 0.362 69.068 68.868 -0.270 0.000 0.936 228 T HN 0.215 nan 8.240 nan 0.000 0.539 229 N N 2.877 121.552 118.700 -0.042 0.000 2.604 229 N HA 0.385 5.126 4.740 0.000 0.000 0.297 229 N C 0.939 176.469 175.510 0.033 0.000 1.266 229 N CA -0.937 52.094 53.050 -0.030 0.000 0.961 229 N CB 0.391 38.859 38.487 -0.031 0.000 1.166 229 N HN 0.229 nan 8.380 nan 0.000 0.601 230 R N -0.276 120.253 120.500 0.047 0.000 2.091 230 R HA 0.022 4.362 4.340 0.000 0.000 0.238 230 R C 1.809 178.213 176.300 0.174 0.000 1.136 230 R CA 1.986 58.167 56.100 0.135 0.000 0.959 230 R CB -1.281 29.073 30.300 0.090 0.000 0.856 230 R HN 0.747 nan 8.270 nan 0.000 0.437 231 A N 0.325 123.208 122.820 0.104 0.000 1.841 231 A HA -0.269 4.051 4.320 0.000 0.000 0.216 231 A C 2.105 179.747 177.584 0.096 0.000 1.199 231 A CA 1.908 53.997 52.037 0.087 0.000 0.621 231 A CB -0.782 18.253 19.000 0.058 0.000 0.835 231 A HN 0.539 nan 8.150 nan 0.000 0.445 232 Q N -2.079 117.776 119.800 0.092 0.000 2.112 232 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 232 Q C 2.041 178.129 176.000 0.148 0.000 0.987 232 Q CA 2.041 57.904 55.803 0.099 0.000 0.858 232 Q CB -0.420 28.362 28.738 0.074 0.000 0.905 232 Q HN 0.868 nan 8.270 nan 0.000 0.420 233 Y N 0.984 121.310 120.300 0.043 0.000 2.200 233 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 233 Y C 2.180 178.149 175.900 0.114 0.000 1.137 233 Y CA 1.738 59.883 58.100 0.075 0.000 1.163 233 Y CB -0.353 38.111 38.460 0.007 0.000 0.988 233 Y HN -0.065 nan 8.280 nan 0.000 0.518 234 T N 1.461 115.958 114.554 -0.096 0.000 2.867 234 T HA -0.145 4.205 4.350 0.000 0.000 0.268 234 T C 1.781 176.456 174.700 -0.042 0.000 1.057 234 T CA 1.311 63.318 62.100 -0.155 0.000 1.136 234 T CB -0.545 68.332 68.868 0.015 0.000 0.874 234 T HN 0.320 nan 8.240 nan 0.000 0.466 235 L N 1.401 122.651 121.223 0.044 0.000 1.994 235 L HA -0.037 4.303 4.340 0.000 0.000 0.208 235 L C 2.434 179.372 176.870 0.113 0.000 1.071 235 L CA 1.630 56.543 54.840 0.121 0.000 0.745 235 L CB -0.806 41.323 42.059 0.117 0.000 0.892 235 L HN 0.058 nan 8.230 nan 0.000 0.431 236 V N -0.233 119.730 119.914 0.082 0.000 2.407 236 V HA -0.308 3.812 4.120 0.000 0.000 0.248 236 V C 2.675 178.812 176.094 0.072 0.000 1.055 236 V CA 2.041 64.402 62.300 0.101 0.000 1.049 236 V CB -0.710 31.222 31.823 0.181 0.000 0.662 236 V HN 0.488 nan 8.190 nan 0.000 0.455 237 K N -0.015 120.361 120.400 -0.040 0.000 2.026 237 K HA -0.215 4.106 4.320 0.000 0.000 0.208 237 K C 2.310 178.915 176.600 0.009 0.000 1.048 237 K CA 1.624 57.878 56.287 -0.056 0.000 0.929 237 K CB -0.117 32.200 32.500 -0.305 0.000 0.713 237 K HN 0.379 nan 8.250 nan 0.000 0.439 238 K N 0.471 120.878 120.400 0.011 0.000 2.057 238 K HA -0.112 4.208 4.320 0.000 0.000 0.207 238 K C 2.154 178.765 176.600 0.019 0.000 1.049 238 K CA 1.239 57.544 56.287 0.030 0.000 0.931 238 K CB -0.085 32.463 32.500 0.080 0.000 0.714 238 K HN 0.116 nan 8.250 nan 0.000 0.440 239 L N 0.270 121.527 121.223 0.057 0.000 1.994 239 L HA -0.185 4.155 4.340 0.000 0.000 0.208 239 L C 2.548 179.465 176.870 0.078 0.000 1.071 239 L CA 1.311 56.198 54.840 0.079 0.000 0.745 239 L CB -0.571 41.585 42.059 0.161 0.000 0.892 239 L HN 0.204 nan 8.230 nan 0.000 0.431 240 A N -0.638 122.226 122.820 0.073 0.000 2.019 240 A HA -0.239 4.081 4.320 0.000 0.000 0.219 240 A C 2.160 179.778 177.584 0.057 0.000 1.164 240 A CA 1.423 53.490 52.037 0.049 0.000 0.644 240 A CB -0.561 18.460 19.000 0.034 0.000 0.805 240 A HN 0.477 nan 8.150 nan 0.000 0.449 241 E N -0.114 120.126 120.200 0.066 0.000 2.279 241 E HA -0.332 4.018 4.350 0.000 0.000 0.205 241 E C 2.057 178.648 176.600 -0.014 0.000 1.028 241 E CA 1.888 58.313 56.400 0.042 0.000 0.830 241 E CB -0.019 29.689 29.700 0.015 0.000 0.736 241 E HN 0.857 nan 8.360 nan 0.000 0.478 242 R N -1.900 118.564 120.500 -0.060 0.000 2.140 242 R HA 0.082 4.422 4.340 0.000 0.000 0.200 242 R C 1.952 178.125 176.300 -0.212 0.000 1.069 242 R CA 0.539 56.536 56.100 -0.172 0.000 1.088 242 R CB -0.646 29.473 30.300 -0.301 0.000 1.012 242 R HN -0.017 nan 8.270 nan 0.000 0.500 243 F N 1.603 121.423 119.950 -0.217 0.000 2.187 243 F HA 0.167 4.695 4.527 0.000 0.000 0.295 243 F C 0.607 176.294 175.800 -0.188 0.000 1.091 243 F CA 1.382 59.243 58.000 -0.232 0.000 1.308 243 F CB 0.079 38.903 39.000 -0.293 0.000 1.030 243 F HN 0.054 nan 8.300 nan 0.000 0.487 244 Q N -0.187 119.634 119.800 0.036 0.000 2.503 244 Q HA -0.225 4.115 4.340 0.000 0.000 0.267 244 Q C -0.823 175.092 176.000 -0.141 0.000 1.030 244 Q CA 0.310 56.071 55.803 -0.071 0.000 1.041 244 Q CB -2.248 26.463 28.738 -0.045 0.000 1.406 244 Q HN 0.331 nan 8.270 nan 0.000 0.524 245 N N 1.363 119.965 118.700 -0.163 0.000 2.968 245 N HA 0.280 5.020 4.740 0.000 0.000 0.271 245 N C -0.375 175.007 175.510 -0.214 0.000 1.174 245 N CA 0.232 53.156 53.050 -0.210 0.000 1.096 245 N CB 0.253 38.490 38.487 -0.416 0.000 1.403 245 N HN 0.408 nan 8.380 nan 0.000 0.522 246 I N 0.448 120.885 120.570 -0.222 0.000 2.378 246 I HA 0.336 4.506 4.170 0.000 0.000 0.291 246 I C -0.744 175.278 176.117 -0.158 0.000 0.992 246 I CA -0.847 60.322 61.300 -0.218 0.000 1.154 246 I CB 1.123 38.941 38.000 -0.302 0.000 1.315 246 I HN 0.269 nan 8.210 nan 0.000 0.448 247 C N 7.899 127.086 119.300 -0.189 0.000 2.316 247 C HA 0.850 5.310 4.460 0.000 0.000 0.324 247 C C 0.217 175.090 174.990 -0.195 0.000 1.226 247 C CA -0.242 58.671 59.018 -0.174 0.000 1.450 247 C CB -0.063 27.583 27.740 -0.156 0.000 2.123 247 C HN 0.856 nan 8.230 nan 0.000 0.454 248 A N 5.787 128.391 122.820 -0.360 0.000 2.276 248 A HA 0.733 5.053 4.320 0.000 0.000 0.316 248 A C -0.565 176.830 177.584 -0.315 0.000 1.229 248 A CA -0.327 51.437 52.037 -0.455 0.000 0.851 248 A CB 0.816 19.215 19.000 -1.001 0.000 1.165 248 A HN 0.983 nan 8.150 nan 0.000 0.513 249 V N 1.857 121.697 119.914 -0.124 0.000 2.483 249 V HA 0.896 5.016 4.120 0.000 0.000 0.295 249 V C 0.676 176.780 176.094 0.017 0.000 1.035 249 V CA 0.429 62.695 62.300 -0.056 0.000 0.896 249 V CB 1.246 33.061 31.823 -0.013 0.000 0.986 249 V HN 1.512 nan 8.190 nan 0.000 0.447 250 G N 2.469 111.279 108.800 0.018 0.000 2.338 250 G HA2 0.477 4.437 3.960 0.000 0.000 0.295 250 G HA3 0.477 4.437 3.960 0.000 0.000 0.295 250 G C -2.363 172.560 174.900 0.039 0.000 1.461 250 G CA -0.501 44.636 45.100 0.062 0.000 0.817 250 G HN 0.584 nan 8.290 nan 0.000 0.556 251 D N -0.299 120.126 120.400 0.043 0.000 2.542 251 D HA 0.600 5.240 4.640 0.000 0.000 0.252 251 D C 1.057 177.376 176.300 0.031 0.000 1.222 251 D CA 0.226 54.244 54.000 0.030 0.000 0.895 251 D CB 1.618 42.430 40.800 0.020 0.000 1.207 251 D HN 0.621 nan 8.370 nan 0.000 0.558 252 A N 3.502 126.342 122.820 0.034 0.000 2.019 252 A HA -0.138 4.182 4.320 0.000 0.000 0.219 252 A C 1.381 178.974 177.584 0.015 0.000 1.164 252 A CA 1.116 53.171 52.037 0.029 0.000 0.644 252 A CB -0.052 18.969 19.000 0.035 0.000 0.805 252 A HN 0.556 nan 8.150 nan 0.000 0.449 253 D N -0.658 119.750 120.400 0.013 0.000 2.363 253 D HA -0.026 4.614 4.640 0.000 0.000 0.226 253 D C 1.300 177.597 176.300 -0.004 0.000 1.020 253 D CA 0.646 54.651 54.000 0.007 0.000 0.892 253 D CB 0.017 40.823 40.800 0.011 0.000 0.900 253 D HN 0.607 nan 8.370 nan 0.000 0.531 254 Q N -0.068 119.727 119.800 -0.008 0.000 2.194 254 Q HA 0.073 4.413 4.340 0.000 0.000 0.214 254 Q C -0.203 175.764 176.000 -0.055 0.000 0.838 254 Q CA -0.123 55.663 55.803 -0.028 0.000 0.972 254 Q CB 0.798 29.526 28.738 -0.016 0.000 1.131 254 Q HN 0.056 nan 8.270 nan 0.000 0.498 255 S N 1.080 116.757 115.700 -0.039 0.000 2.414 255 S HA 0.225 4.695 4.470 0.000 0.000 0.290 255 S C 0.705 175.252 174.600 -0.088 0.000 1.160 255 S CA -0.417 57.750 58.200 -0.054 0.000 1.069 255 S CB -0.254 62.936 63.200 -0.017 0.000 1.012 255 S HN 0.410 nan 8.310 nan 0.000 0.510 256 I N -1.448 118.986 120.570 -0.226 0.000 3.877 256 I HA 0.393 4.563 4.170 0.000 0.000 0.332 256 I C -0.792 175.207 176.117 -0.195 0.000 1.525 256 I CA -0.607 60.559 61.300 -0.223 0.000 1.146 256 I CB -0.145 37.682 38.000 -0.287 0.000 1.137 256 I HN 0.431 nan 8.210 nan 0.000 0.424 257 Y N 1.123 121.464 120.300 0.067 0.000 2.713 257 Y HA 0.395 4.945 4.550 0.000 0.000 0.269 257 Y C 1.927 177.661 175.900 -0.277 0.000 1.106 257 Y CA -0.994 56.991 58.100 -0.192 0.000 1.174 257 Y CB -0.157 38.129 38.460 -0.290 0.000 1.186 257 Y HN 0.174 nan 8.280 nan 0.000 0.555 258 R N 0.810 121.365 120.500 0.091 0.000 2.105 258 R HA -0.176 4.164 4.340 0.000 0.000 0.239 258 R C 1.865 178.210 176.300 0.076 0.000 1.135 258 R CA 2.284 58.429 56.100 0.074 0.000 0.967 258 R CB -0.314 30.058 30.300 0.120 0.000 0.861 258 R HN 0.626 nan 8.270 nan 0.000 0.442 259 W N 0.278 121.619 121.300 0.069 0.000 2.421 259 W HA -0.103 4.557 4.660 0.000 0.000 0.270 259 W C 0.374 176.922 176.519 0.049 0.000 1.233 259 W CA 0.343 57.721 57.345 0.055 0.000 1.226 259 W CB -0.514 28.983 29.460 0.062 0.000 1.121 259 W HN 0.034 nan 8.180 nan 0.000 0.579 260 R N 0.594 120.751 120.500 -0.572 0.000 2.466 260 R HA 0.257 4.597 4.340 0.000 0.000 0.279 260 R C 1.555 177.702 176.300 -0.255 0.000 0.976 260 R CA 0.439 56.233 56.100 -0.510 0.000 1.081 260 R CB -0.140 29.684 30.300 -0.793 0.000 1.215 260 R HN 0.266 nan 8.270 nan 0.000 0.546 261 G N 0.483 109.197 108.800 -0.145 0.000 2.175 261 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 261 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 261 G C 0.300 175.153 174.900 -0.079 0.000 0.982 261 G CA -0.065 44.983 45.100 -0.085 0.000 0.641 261 G HN 0.493 nan 8.290 nan 0.000 0.527 262 A N 0.056 122.824 122.820 -0.086 0.000 2.498 262 A HA 0.501 4.822 4.320 0.000 0.000 0.239 262 A C 0.178 177.728 177.584 -0.056 0.000 1.068 262 A CA 0.984 52.984 52.037 -0.061 0.000 0.766 262 A CB 0.478 19.466 19.000 -0.019 0.000 1.003 262 A HN 0.613 nan 8.150 nan 0.000 0.497 263 D N 2.064 122.413 120.400 -0.085 0.000 2.469 263 D HA 0.218 4.858 4.640 0.000 0.000 0.251 263 D C 0.573 176.806 176.300 -0.113 0.000 1.173 263 D CA -0.487 53.457 54.000 -0.093 0.000 0.882 263 D CB 0.750 41.478 40.800 -0.121 0.000 1.129 263 D HN 0.365 nan 8.370 nan 0.000 0.549 264 I N 2.781 123.310 120.570 -0.068 0.000 2.567 264 I HA -0.230 3.940 4.170 0.000 0.000 0.257 264 I C 1.319 177.401 176.117 -0.057 0.000 1.184 264 I CA 0.970 62.238 61.300 -0.052 0.000 1.451 264 I CB 0.356 38.344 38.000 -0.020 0.000 1.089 264 I HN 0.395 nan 8.210 nan 0.000 0.441 265 Q N 0.806 120.561 119.800 -0.075 0.000 2.364 265 Q HA -0.169 4.172 4.340 0.000 0.000 0.209 265 Q C 1.624 177.564 176.000 -0.101 0.000 0.977 265 Q CA 1.465 57.227 55.803 -0.069 0.000 0.885 265 Q CB -0.358 28.335 28.738 -0.075 0.000 0.941 265 Q HN 0.630 nan 8.270 nan 0.000 0.464 266 N N -0.562 118.020 118.700 -0.198 0.000 2.106 266 N HA -0.123 4.617 4.740 0.000 0.000 0.188 266 N C 1.663 177.219 175.510 0.076 0.000 1.029 266 N CA 1.053 53.947 53.050 -0.260 0.000 0.848 266 N CB -0.103 38.061 38.487 -0.540 0.000 1.007 266 N HN 0.247 nan 8.380 nan 0.000 0.423 267 I N 0.721 121.348 120.570 0.095 0.000 2.394 267 I HA -0.175 3.995 4.170 0.000 0.000 0.251 267 I C 1.272 177.549 176.117 0.266 0.000 1.136 267 I CA 0.824 62.338 61.300 0.357 0.000 1.425 267 I CB 0.176 38.334 38.000 0.264 0.000 1.079 267 I HN 0.071 nan 8.210 nan 0.000 0.425 268 L N 0.261 121.571 121.223 0.144 0.000 2.362 268 L HA -0.051 4.289 4.340 0.000 0.000 0.219 268 L C 2.226 179.178 176.870 0.137 0.000 1.134 268 L CA 1.354 56.264 54.840 0.116 0.000 0.807 268 L CB -0.980 41.115 42.059 0.060 0.000 0.927 268 L HN 0.159 nan 8.230 nan 0.000 0.447 269 S N -1.680 114.114 115.700 0.156 0.000 2.556 269 S HA 0.065 4.535 4.470 0.000 0.000 0.216 269 S C 1.578 176.308 174.600 0.216 0.000 0.970 269 S CA -0.405 57.877 58.200 0.137 0.000 0.912 269 S CB -0.225 63.011 63.200 0.060 0.000 0.790 269 S HN 0.308 nan 8.310 nan 0.000 0.504 270 F N 3.141 123.201 119.950 0.183 0.000 2.120 270 F HA -0.212 4.315 4.527 0.000 0.000 0.300 270 F C 1.995 177.908 175.800 0.189 0.000 1.095 270 F CA 1.762 59.906 58.000 0.240 0.000 1.249 270 F CB -0.106 39.028 39.000 0.223 0.000 0.995 270 F HN 0.245 nan 8.300 nan 0.000 0.480 271 E N -0.617 119.776 120.200 0.322 0.000 2.268 271 E HA -0.192 4.158 4.350 0.000 0.000 0.195 271 E C 2.242 178.881 176.600 0.064 0.000 0.995 271 E CA 0.766 57.283 56.400 0.194 0.000 0.836 271 E CB -0.128 29.678 29.700 0.177 0.000 0.763 271 E HN 0.440 nan 8.360 nan 0.000 0.491 272 R N 0.405 120.924 120.500 0.032 0.000 2.100 272 R HA -0.070 4.270 4.340 0.000 0.000 0.220 272 R C 1.575 177.814 176.300 -0.102 0.000 1.091 272 R CA 0.950 57.040 56.100 -0.016 0.000 0.986 272 R CB 0.203 30.504 30.300 0.002 0.000 0.888 272 R HN 0.093 nan 8.270 nan 0.000 0.444 273 D N -0.398 119.880 120.400 -0.203 0.000 2.084 273 D HA -0.126 4.514 4.640 0.000 0.000 0.196 273 D C 0.003 175.912 176.300 -0.652 0.000 0.985 273 D CA 1.409 55.126 54.000 -0.472 0.000 0.826 273 D CB 0.086 40.470 40.800 -0.693 0.000 0.978 273 D HN 0.152 nan 8.370 nan 0.000 0.456 274 Y N 0.607 120.733 120.300 -0.290 0.000 2.902 274 Y HA 0.241 4.791 4.550 0.000 0.000 0.353 274 Y C -1.544 174.272 175.900 -0.140 0.000 1.116 274 Y CA -2.212 55.723 58.100 -0.274 0.000 1.222 274 Y CB 0.993 39.145 38.460 -0.512 0.000 1.302 274 Y HN 0.001 nan 8.280 nan 0.000 0.590 275 P HA -0.178 nan 4.420 nan 0.000 0.223 275 P C 0.135 177.469 177.300 0.058 0.000 1.144 275 P CA 1.385 64.504 63.100 0.032 0.000 0.783 275 P CB 0.230 31.934 31.700 0.008 0.000 0.771 276 N N -0.605 118.135 118.700 0.066 0.000 2.383 276 N HA 0.196 4.936 4.740 0.000 0.000 0.192 276 N C 0.506 176.067 175.510 0.086 0.000 1.141 276 N CA -0.426 52.662 53.050 0.063 0.000 0.851 276 N CB -0.007 38.509 38.487 0.048 0.000 0.976 276 N HN -0.021 nan 8.380 nan 0.000 0.465 277 A N 1.474 124.372 122.820 0.130 0.000 2.483 277 A HA 0.117 4.437 4.320 0.000 0.000 0.238 277 A C 0.238 177.908 177.584 0.143 0.000 1.070 277 A CA -0.029 52.123 52.037 0.190 0.000 0.770 277 A CB 0.450 19.679 19.000 0.382 0.000 1.008 277 A HN 0.211 nan 8.150 nan 0.000 0.497 278 K N 1.175 121.646 120.400 0.117 0.000 2.156 278 K HA 0.523 4.843 4.320 0.000 0.000 0.271 278 K C -1.076 175.560 176.600 0.060 0.000 0.995 278 K CA -0.365 55.965 56.287 0.072 0.000 0.890 278 K CB 1.581 34.108 32.500 0.044 0.000 1.073 278 K HN 0.459 nan 8.250 nan 0.000 0.454 279 V N 4.856 124.797 119.914 0.045 0.000 2.628 279 V HA 0.532 4.652 4.120 0.000 0.000 0.306 279 V C -0.141 175.957 176.094 0.006 0.000 1.045 279 V CA -0.853 61.455 62.300 0.014 0.000 0.905 279 V CB 1.761 33.604 31.823 0.034 0.000 0.997 279 V HN 0.643 nan 8.190 nan 0.000 0.436 280 I N 4.544 125.107 120.570 -0.011 0.000 2.569 280 I HA 0.449 4.619 4.170 0.000 0.000 0.290 280 I C -1.007 175.112 176.117 0.003 0.000 1.088 280 I CA -0.436 60.866 61.300 0.003 0.000 1.047 280 I CB 2.139 40.139 38.000 0.001 0.000 1.237 280 I HN 0.346 nan 8.210 nan 0.000 0.421 281 L N 6.257 127.493 121.223 0.022 0.000 2.309 281 L HA 0.482 4.822 4.340 0.000 0.000 0.282 281 L C -0.986 175.909 176.870 0.041 0.000 1.036 281 L CA -0.928 53.929 54.840 0.028 0.000 0.806 281 L CB 1.430 43.512 42.059 0.039 0.000 1.220 281 L HN 0.317 nan 8.230 nan 0.000 0.429 282 L N 3.300 124.543 121.223 0.033 0.000 2.264 282 L HA 0.274 4.614 4.340 0.000 0.000 0.287 282 L C 0.804 177.692 176.870 0.030 0.000 1.039 282 L CA 0.494 55.358 54.840 0.039 0.000 0.829 282 L CB 0.919 42.995 42.059 0.029 0.000 1.211 282 L HN 0.605 nan 8.230 nan 0.000 0.427 283 E N 1.225 121.456 120.200 0.053 0.000 2.473 283 E HA 0.056 4.406 4.350 0.000 0.000 0.204 283 E C 0.270 176.759 176.600 -0.185 0.000 0.994 283 E CA -0.075 56.352 56.400 0.044 0.000 0.945 283 E CB 0.658 30.488 29.700 0.217 0.000 0.990 283 E HN 0.550 nan 8.360 nan 0.000 0.493 284 Q N 2.321 121.920 119.800 -0.336 0.000 2.296 284 Q HA 0.045 4.385 4.340 0.000 0.000 0.263 284 Q C -0.580 175.009 176.000 -0.685 0.000 1.026 284 Q CA -0.176 55.074 55.803 -0.922 0.000 0.912 284 Q CB 0.468 28.695 28.738 -0.851 0.000 1.198 284 Q HN 0.006 nan 8.270 nan 0.000 0.407 285 N N 3.662 121.931 118.700 -0.718 0.000 2.456 285 N HA 0.072 4.812 4.740 0.000 0.000 0.288 285 N C -1.039 174.150 175.510 -0.535 0.000 1.059 285 N CA -0.030 52.776 53.050 -0.406 0.000 0.946 285 N CB 0.651 38.980 38.487 -0.262 0.000 1.150 285 N HN 0.622 nan 8.380 nan 0.000 0.479 286 Y N 1.887 122.083 120.300 -0.174 0.000 2.660 286 Y HA 0.372 4.922 4.550 0.000 0.000 0.254 286 Y C 1.563 177.404 175.900 -0.099 0.000 1.176 286 Y CA -0.392 57.622 58.100 -0.143 0.000 1.195 286 Y CB 0.641 39.029 38.460 -0.119 0.000 1.190 286 Y HN 0.434 nan 8.280 nan 0.000 0.535 287 R N -1.233 119.277 120.500 0.017 0.000 2.243 287 R HA 0.319 4.659 4.340 0.000 0.000 0.193 287 R C 0.353 176.643 176.300 -0.016 0.000 0.933 287 R CA 0.353 56.458 56.100 0.009 0.000 1.105 287 R CB 0.453 30.758 30.300 0.008 0.000 1.169 287 R HN 0.003 nan 8.270 nan 0.000 0.599 288 S N 0.245 115.925 115.700 -0.034 0.000 2.722 288 S HA 0.305 4.775 4.470 0.000 0.000 0.292 288 S C 0.051 174.632 174.600 -0.031 0.000 1.135 288 S CA -0.408 57.776 58.200 -0.027 0.000 1.003 288 S CB 2.307 65.494 63.200 -0.022 0.000 1.067 288 S HN -0.034 nan 8.310 nan 0.000 0.546 289 T N 1.600 116.145 114.554 -0.015 0.000 2.856 289 T HA 0.110 4.460 4.350 0.000 0.000 0.306 289 T C 1.441 176.142 174.700 0.001 0.000 1.062 289 T CA -0.113 61.984 62.100 -0.006 0.000 1.083 289 T CB 0.292 69.160 68.868 0.000 0.000 0.984 289 T HN 0.463 nan 8.240 nan 0.000 0.542 290 K N 1.594 122.003 120.400 0.014 0.000 2.148 290 K HA -0.076 4.244 4.320 0.000 0.000 0.204 290 K C 2.370 178.986 176.600 0.027 0.000 1.050 290 K CA 1.102 57.407 56.287 0.030 0.000 0.942 290 K CB -0.019 32.505 32.500 0.041 0.000 0.724 290 K HN 0.276 nan 8.250 nan 0.000 0.446 291 R N 1.021 121.535 120.500 0.022 0.000 2.073 291 R HA 0.039 4.380 4.340 0.000 0.000 0.229 291 R C 2.137 178.450 176.300 0.021 0.000 1.120 291 R CA 0.918 57.032 56.100 0.023 0.000 0.967 291 R CB -0.197 30.117 30.300 0.023 0.000 0.862 291 R HN 0.126 nan 8.270 nan 0.000 0.436 292 I N -0.034 120.546 120.570 0.017 0.000 2.286 292 I HA -0.253 3.917 4.170 0.000 0.000 0.248 292 I C 1.286 177.410 176.117 0.013 0.000 1.115 292 I CA 0.750 62.058 61.300 0.014 0.000 1.392 292 I CB -0.123 37.883 38.000 0.009 0.000 1.065 292 I HN 0.128 nan 8.210 nan 0.000 0.418 293 L N 0.172 121.402 121.223 0.012 0.000 2.217 293 L HA -0.167 4.173 4.340 0.000 0.000 0.211 293 L C 2.413 179.298 176.870 0.025 0.000 1.107 293 L CA 1.541 56.390 54.840 0.015 0.000 0.783 293 L CB -1.219 40.847 42.059 0.012 0.000 0.919 293 L HN 0.266 nan 8.230 nan 0.000 0.442 294 Q N -0.001 119.816 119.800 0.027 0.000 2.046 294 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 294 Q C 2.276 178.290 176.000 0.024 0.000 0.975 294 Q CA 1.995 57.814 55.803 0.027 0.000 0.836 294 Q CB -0.253 28.501 28.738 0.026 0.000 0.896 294 Q HN 0.389 nan 8.270 nan 0.000 0.428 295 A N 0.502 123.335 122.820 0.022 0.000 1.883 295 A HA -0.090 4.230 4.320 0.000 0.000 0.217 295 A C 2.321 179.919 177.584 0.023 0.000 1.186 295 A CA 2.194 54.244 52.037 0.021 0.000 0.624 295 A CB -1.323 17.686 19.000 0.016 0.000 0.822 295 A HN 0.545 nan 8.150 nan 0.000 0.444 296 A N 0.072 122.904 122.820 0.020 0.000 1.877 296 A HA -0.196 4.124 4.320 0.000 0.000 0.216 296 A C 1.946 179.545 177.584 0.025 0.000 1.186 296 A CA 1.787 53.836 52.037 0.019 0.000 0.620 296 A CB -0.667 18.341 19.000 0.013 0.000 0.822 296 A HN 0.542 nan 8.150 nan 0.000 0.443 297 N N 0.055 118.769 118.700 0.024 0.000 2.149 297 N HA -0.127 4.613 4.740 0.000 0.000 0.188 297 N C 1.501 177.022 175.510 0.017 0.000 1.019 297 N CA 1.473 54.536 53.050 0.022 0.000 0.857 297 N CB -0.265 38.236 38.487 0.024 0.000 0.997 297 N HN 0.469 nan 8.380 nan 0.000 0.426 298 E N 0.270 120.486 120.200 0.026 0.000 2.230 298 E HA 0.027 4.377 4.350 0.000 0.000 0.192 298 E C 2.192 178.850 176.600 0.097 0.000 0.987 298 E CA 0.140 56.555 56.400 0.026 0.000 0.841 298 E CB -0.226 29.495 29.700 0.035 0.000 0.783 298 E HN 0.117 nan 8.360 nan 0.000 0.481 299 V N 1.493 121.478 119.914 0.118 0.000 2.270 299 V HA -0.212 3.908 4.120 0.000 0.000 0.245 299 V C 2.380 178.592 176.094 0.197 0.000 1.043 299 V CA 1.421 63.830 62.300 0.181 0.000 1.014 299 V CB -0.414 31.448 31.823 0.066 0.000 0.645 299 V HN 0.160 nan 8.190 nan 0.000 0.447 300 I N 0.153 120.777 120.570 0.090 0.000 2.567 300 I HA -0.193 3.977 4.170 0.000 0.000 0.257 300 I C 2.181 178.327 176.117 0.049 0.000 1.184 300 I CA 1.453 62.791 61.300 0.064 0.000 1.451 300 I CB -0.377 37.642 38.000 0.033 0.000 1.089 300 I HN 0.343 nan 8.210 nan 0.000 0.441 301 E N -0.948 119.250 120.200 -0.004 0.000 2.478 301 E HA -0.196 4.154 4.350 0.000 0.000 0.198 301 E C 1.391 177.912 176.600 -0.131 0.000 1.046 301 E CA 0.395 56.746 56.400 -0.082 0.000 0.870 301 E CB -0.079 29.538 29.700 -0.139 0.000 0.818 301 E HN 0.655 nan 8.360 nan 0.000 0.527 302 H N -0.720 118.349 119.070 -0.002 0.000 2.559 302 H HA 0.072 4.628 4.556 0.000 0.000 0.273 302 H C 0.018 175.345 175.328 -0.002 0.000 1.000 302 H CA 0.346 56.392 56.048 -0.003 0.000 1.195 302 H CB 0.048 29.805 29.762 -0.007 0.000 1.368 302 H HN 0.051 nan 8.280 nan 0.000 0.592 303 N N -0.479 118.270 118.700 0.082 0.000 2.509 303 N HA 0.094 4.834 4.740 0.000 0.000 0.287 303 N C 0.380 175.907 175.510 0.029 0.000 1.121 303 N CA -0.390 52.690 53.050 0.051 0.000 0.977 303 N CB 2.223 40.733 38.487 0.038 0.000 1.167 303 N HN -0.089 nan 8.380 nan 0.000 0.476 304 V N 1.010 120.940 119.914 0.025 0.000 2.599 304 V HA -0.032 4.088 4.120 0.000 0.000 0.245 304 V C 0.521 176.625 176.094 0.016 0.000 1.046 304 V CA 0.844 63.154 62.300 0.017 0.000 1.065 304 V CB -0.218 31.616 31.823 0.017 0.000 0.703 304 V HN 0.658 nan 8.190 nan 0.000 0.464 305 N N 2.787 121.498 118.700 0.017 0.000 2.739 305 N HA 0.317 5.057 4.740 0.000 0.000 0.266 305 N C -0.157 175.364 175.510 0.019 0.000 1.168 305 N CA 0.286 53.346 53.050 0.016 0.000 1.055 305 N CB 0.222 38.717 38.487 0.013 0.000 1.393 305 N HN 0.522 nan 8.380 nan 0.000 0.514 306 R N 0.359 120.871 120.500 0.020 0.000 2.752 306 R HA 0.392 4.732 4.340 0.000 0.000 0.271 306 R C -1.028 175.287 176.300 0.025 0.000 1.026 306 R CA -0.901 55.212 56.100 0.022 0.000 0.901 306 R CB 1.341 31.652 30.300 0.018 0.000 1.243 306 R HN -0.021 nan 8.270 nan 0.000 0.463 307 K N 1.443 121.859 120.400 0.027 0.000 2.292 307 K HA 0.420 4.740 4.320 0.000 0.000 0.257 307 K C -2.620 173.994 176.600 0.023 0.000 0.940 307 K CA -2.149 54.156 56.287 0.030 0.000 0.811 307 K CB 1.457 33.981 32.500 0.039 0.000 1.120 307 K HN 0.196 nan 8.250 nan 0.000 0.428 308 P HA 0.004 nan 4.420 nan 0.000 0.262 308 P C -1.335 175.978 177.300 0.021 0.000 1.182 308 P CA 0.261 63.370 63.100 0.015 0.000 0.761 308 P CB 0.420 32.127 31.700 0.011 0.000 0.795 309 K N 2.766 123.179 120.400 0.022 0.000 2.592 309 K HA 0.262 4.583 4.320 0.000 0.000 0.259 309 K C -1.510 175.112 176.600 0.037 0.000 0.937 309 K CA -0.670 55.637 56.287 0.033 0.000 0.874 309 K CB 1.395 33.914 32.500 0.032 0.000 1.339 309 K HN 0.334 nan 8.250 nan 0.000 0.425 310 R N 5.314 125.848 120.500 0.057 0.000 2.435 310 R HA 0.382 4.722 4.340 0.000 0.000 0.308 310 R C 0.340 176.710 176.300 0.117 0.000 0.975 310 R CA -0.733 55.407 56.100 0.067 0.000 0.867 310 R CB 0.908 31.242 30.300 0.056 0.000 1.171 310 R HN 0.588 nan 8.270 nan 0.000 0.470 311 I N 0.645 121.268 120.570 0.089 0.000 2.720 311 I HA 0.488 4.658 4.170 0.000 0.000 0.287 311 I C 0.183 176.396 176.117 0.159 0.000 1.090 311 I CA -0.475 60.876 61.300 0.085 0.000 1.384 311 I CB 0.585 38.584 38.000 -0.001 0.000 1.420 311 I HN 0.555 nan 8.210 nan 0.000 0.575 312 W N 3.334 124.597 121.300 -0.062 0.000 3.047 312 W HA 0.743 5.403 4.660 0.000 0.000 0.341 312 W C -1.618 174.834 176.519 -0.112 0.000 1.225 312 W CA -0.996 56.306 57.345 -0.072 0.000 1.150 312 W CB 1.264 30.685 29.460 -0.065 0.000 1.470 312 W HN 0.695 nan 8.180 nan 0.000 0.578 313 T N -0.236 114.318 114.554 0.001 0.000 2.821 313 T HA 0.229 4.579 4.350 0.000 0.000 0.306 313 T C -0.315 174.381 174.700 -0.006 0.000 1.313 313 T CA -0.319 61.584 62.100 -0.329 0.000 1.012 313 T CB 1.974 70.702 68.868 -0.234 0.000 1.298 313 T HN 0.523 nan 8.240 nan 0.000 0.502 314 E N 0.933 121.053 120.200 -0.134 0.000 2.479 314 E HA 0.146 4.496 4.350 0.000 0.000 0.193 314 E C 0.205 176.808 176.600 0.006 0.000 1.049 314 E CA -0.119 56.301 56.400 0.035 0.000 0.870 314 E CB 0.153 29.866 29.700 0.021 0.000 0.944 314 E HN 0.506 nan 8.360 nan 0.000 0.492 315 N N 2.331 121.011 118.700 -0.033 0.000 2.399 315 N HA 0.071 4.811 4.740 0.000 0.000 0.250 315 N C -2.381 173.134 175.510 0.008 0.000 1.272 315 N CA -1.192 51.849 53.050 -0.015 0.000 0.928 315 N CB 0.332 38.801 38.487 -0.030 0.000 1.158 315 N HN -0.069 nan 8.380 nan 0.000 0.463 316 P HA -0.089 nan 4.420 nan 0.000 0.270 316 P C -0.036 177.273 177.300 0.015 0.000 1.227 316 P CA 0.235 63.343 63.100 0.014 0.000 0.788 316 P CB 0.735 32.440 31.700 0.009 0.000 0.926 317 E N 0.475 120.686 120.200 0.018 0.000 2.110 317 E HA -0.065 4.285 4.350 0.000 0.000 0.193 317 E C 1.052 177.662 176.600 0.017 0.000 0.988 317 E CA 1.173 57.585 56.400 0.020 0.000 0.804 317 E CB -0.488 29.224 29.700 0.020 0.000 0.745 317 E HN 0.814 nan 8.360 nan 0.000 0.458 318 G N 1.031 109.839 108.800 0.014 0.000 2.829 318 G HA2 -0.277 3.683 3.960 0.000 0.000 0.628 318 G HA3 -0.277 3.683 3.960 0.000 0.000 0.628 318 G C -0.697 174.214 174.900 0.019 0.000 1.412 318 G CA -0.237 44.871 45.100 0.013 0.000 0.864 318 G HN 0.128 nan 8.290 nan 0.000 0.544 319 K N 0.738 121.150 120.400 0.020 0.000 2.234 319 K HA 0.360 4.680 4.320 0.000 0.000 0.251 319 K C -1.907 174.715 176.600 0.035 0.000 1.011 319 K CA -0.451 55.853 56.287 0.029 0.000 0.889 319 K CB 0.106 32.625 32.500 0.031 0.000 1.011 319 K HN 0.371 nan 8.250 nan 0.000 0.505 320 P HA 0.222 nan 4.420 nan 0.000 0.278 320 P C -0.565 176.773 177.300 0.063 0.000 1.266 320 P CA -0.490 62.639 63.100 0.049 0.000 0.807 320 P CB 0.468 32.199 31.700 0.051 0.000 1.094 321 I N 1.147 121.755 120.570 0.065 0.000 2.347 321 I HA 0.067 4.237 4.170 0.000 0.000 0.294 321 I C 0.458 176.643 176.117 0.113 0.000 1.090 321 I CA -0.536 60.811 61.300 0.079 0.000 1.314 321 I CB -0.073 37.960 38.000 0.056 0.000 1.423 321 I HN 0.186 nan 8.210 nan 0.000 0.503 322 L N 8.833 130.141 121.223 0.141 0.000 2.439 322 L HA 0.221 4.561 4.340 0.000 0.000 0.269 322 L C -0.863 176.158 176.870 0.252 0.000 1.179 322 L CA 0.261 55.211 54.840 0.183 0.000 0.828 322 L CB 0.485 42.664 42.059 0.200 0.000 1.106 322 L HN 0.414 nan 8.230 nan 0.000 0.467 323 Y N 4.833 125.181 120.300 0.080 0.000 2.373 323 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 323 Y C -1.894 174.024 175.900 0.031 0.000 0.979 323 Y CA -1.458 56.672 58.100 0.050 0.000 1.080 323 Y CB 0.968 39.436 38.460 0.013 0.000 1.190 323 Y HN 0.611 nan 8.280 nan 0.000 0.446 324 Y N 5.297 125.354 120.300 -0.405 0.000 2.341 324 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 324 Y C -0.815 174.587 175.900 -0.830 0.000 0.965 324 Y CA -1.067 56.583 58.100 -0.750 0.000 1.108 324 Y CB 1.322 39.084 38.460 -1.162 0.000 1.180 324 Y HN 0.747 nan 8.280 nan 0.000 0.458 325 E N 4.920 124.329 120.200 -1.318 0.000 2.109 325 E HA 0.661 5.012 4.350 0.000 0.000 0.278 325 E C -1.176 174.757 176.600 -1.112 0.000 0.954 325 E CA -0.602 55.206 56.400 -0.987 0.000 0.779 325 E CB 0.680 29.949 29.700 -0.717 0.000 1.093 325 E HN 0.801 nan 8.360 nan 0.000 0.401 326 A N 4.545 126.905 122.820 -0.766 0.000 2.269 326 A HA 0.337 4.657 4.320 0.000 0.000 0.319 326 A C 0.795 178.223 177.584 -0.261 0.000 1.110 326 A CA -0.478 51.254 52.037 -0.509 0.000 0.847 326 A CB 0.905 19.826 19.000 -0.132 0.000 1.161 326 A HN 0.940 nan 8.150 nan 0.000 0.497 327 M N 0.143 119.652 119.600 -0.151 0.000 2.193 327 M HA -0.025 4.455 4.480 0.000 0.000 0.265 327 M C 0.353 176.613 176.300 -0.067 0.000 1.071 327 M CA 1.588 56.828 55.300 -0.099 0.000 1.140 327 M CB -0.203 32.360 32.600 -0.061 0.000 1.369 327 M HN 0.956 nan 8.290 nan 0.000 0.423 328 N N -1.403 117.271 118.700 -0.042 0.000 2.853 328 N HA 0.066 4.806 4.740 0.000 0.000 0.258 328 N C 0.037 175.539 175.510 -0.012 0.000 1.444 328 N CA -0.632 52.401 53.050 -0.028 0.000 0.837 328 N CB 0.281 38.755 38.487 -0.023 0.000 1.489 328 N HN -0.082 nan 8.380 nan 0.000 0.529 329 E N -0.061 120.129 120.200 -0.017 0.000 2.204 329 E HA -0.183 4.167 4.350 0.000 0.000 0.195 329 E C 1.263 177.860 176.600 -0.005 0.000 0.990 329 E CA 1.655 58.048 56.400 -0.012 0.000 0.821 329 E CB -0.776 28.903 29.700 -0.035 0.000 0.750 329 E HN 0.644 nan 8.360 nan 0.000 0.477 330 A N 1.452 124.267 122.820 -0.008 0.000 1.930 330 A HA -0.186 4.134 4.320 0.000 0.000 0.217 330 A C 1.999 179.601 177.584 0.030 0.000 1.175 330 A CA 1.688 53.723 52.037 -0.004 0.000 0.627 330 A CB -0.637 18.357 19.000 -0.010 0.000 0.815 330 A HN 0.318 nan 8.150 nan 0.000 0.443 331 D N -0.270 120.162 120.400 0.052 0.000 2.097 331 D HA -0.206 4.434 4.640 0.000 0.000 0.195 331 D C 1.926 178.343 176.300 0.194 0.000 0.989 331 D CA 1.592 55.660 54.000 0.114 0.000 0.827 331 D CB -0.300 40.559 40.800 0.098 0.000 0.966 331 D HN 0.604 nan 8.370 nan 0.000 0.456 332 E N -0.320 119.981 120.200 0.170 0.000 2.070 332 E HA -0.247 4.103 4.350 0.000 0.000 0.197 332 E C 1.932 178.643 176.600 0.185 0.000 1.004 332 E CA 1.387 57.916 56.400 0.215 0.000 0.805 332 E CB -0.229 29.545 29.700 0.124 0.000 0.744 332 E HN 0.301 nan 8.360 nan 0.000 0.451 333 A N 0.573 123.447 122.820 0.090 0.000 1.930 333 A HA -0.196 4.125 4.320 0.000 0.000 0.217 333 A C 2.075 179.674 177.584 0.025 0.000 1.175 333 A CA 1.460 53.518 52.037 0.036 0.000 0.627 333 A CB -0.452 18.537 19.000 -0.020 0.000 0.815 333 A HN 0.348 nan 8.150 nan 0.000 0.443 334 Q N -1.754 118.071 119.800 0.041 0.000 2.084 334 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 334 Q C 1.877 177.877 176.000 -0.000 0.000 0.978 334 Q CA 1.582 57.394 55.803 0.015 0.000 0.844 334 Q CB -0.318 28.442 28.738 0.035 0.000 0.898 334 Q HN 0.732 nan 8.270 nan 0.000 0.426 335 F N 0.841 120.723 119.950 -0.114 0.000 2.046 335 F HA -0.263 4.264 4.527 0.000 0.000 0.297 335 F C 2.055 177.744 175.800 -0.185 0.000 1.123 335 F CA 1.348 59.197 58.000 -0.250 0.000 1.199 335 F CB -0.505 38.216 39.000 -0.464 0.000 0.972 335 F HN -0.199 nan 8.300 nan 0.000 0.474 336 V N 0.715 120.562 119.914 -0.111 0.000 2.282 336 V HA -0.363 3.757 4.120 0.000 0.000 0.249 336 V C 2.745 178.683 176.094 -0.260 0.000 1.057 336 V CA 2.020 64.209 62.300 -0.185 0.000 1.032 336 V CB -1.711 30.107 31.823 -0.009 0.000 0.645 336 V HN 0.535 nan 8.190 nan 0.000 0.447 337 A N 0.272 122.983 122.820 -0.182 0.000 1.933 337 A HA -0.070 4.250 4.320 0.000 0.000 0.218 337 A C 2.408 179.867 177.584 -0.208 0.000 1.175 337 A CA 1.938 53.872 52.037 -0.170 0.000 0.628 337 A CB -1.200 17.735 19.000 -0.108 0.000 0.814 337 A HN 0.534 nan 8.150 nan 0.000 0.444 338 G N -0.783 107.873 108.800 -0.241 0.000 2.453 338 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 338 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 338 G C 1.747 176.462 174.900 -0.308 0.000 1.201 338 G CA 0.804 45.758 45.100 -0.244 0.000 0.784 338 G HN 0.447 nan 8.290 nan 0.000 0.545 339 R N -0.149 120.066 120.500 -0.476 0.000 2.127 339 R HA -0.021 4.319 4.340 0.000 0.000 0.238 339 R C 2.607 178.687 176.300 -0.368 0.000 1.134 339 R CA 1.076 56.915 56.100 -0.435 0.000 0.975 339 R CB -0.368 29.588 30.300 -0.574 0.000 0.865 339 R HN 0.452 nan 8.270 nan 0.000 0.447 340 I N -0.427 119.859 120.570 -0.475 0.000 2.233 340 I HA -0.245 3.925 4.170 0.000 0.000 0.243 340 I C 2.790 178.702 176.117 -0.342 0.000 1.093 340 I CA 0.822 61.703 61.300 -0.699 0.000 1.380 340 I CB -0.352 37.247 38.000 -0.668 0.000 1.067 340 I HN 0.141 nan 8.210 nan 0.000 0.413 341 R N 1.096 121.484 120.500 -0.186 0.000 2.082 341 R HA -0.256 4.084 4.340 0.000 0.000 0.234 341 R C 2.270 178.515 176.300 -0.091 0.000 1.136 341 R CA 2.213 58.269 56.100 -0.074 0.000 0.935 341 R CB -0.363 29.904 30.300 -0.056 0.000 0.842 341 R HN 0.358 nan 8.270 nan 0.000 0.430 342 E N -0.420 119.716 120.200 -0.107 0.000 2.049 342 E HA -0.226 4.124 4.350 0.000 0.000 0.198 342 E C 1.715 178.281 176.600 -0.057 0.000 1.007 342 E CA 1.559 57.911 56.400 -0.080 0.000 0.809 342 E CB -0.147 29.494 29.700 -0.098 0.000 0.749 342 E HN 0.482 nan 8.360 nan 0.000 0.450 343 A N 0.109 122.903 122.820 -0.043 0.000 2.067 343 A HA -0.097 4.223 4.320 0.000 0.000 0.219 343 A C 2.207 179.798 177.584 0.012 0.000 1.158 343 A CA 1.240 53.299 52.037 0.037 0.000 0.661 343 A CB -0.107 19.023 19.000 0.216 0.000 0.801 343 A HN 0.223 nan 8.150 nan 0.000 0.452 344 V N -0.744 119.131 119.914 -0.064 0.000 2.599 344 V HA -0.022 4.098 4.120 0.000 0.000 0.245 344 V C 1.418 177.444 176.094 -0.112 0.000 1.046 344 V CA 1.243 63.454 62.300 -0.150 0.000 1.065 344 V CB -0.546 31.026 31.823 -0.419 0.000 0.703 344 V HN 0.445 nan 8.190 nan 0.000 0.464 345 E N 0.492 120.645 120.200 -0.078 0.000 2.705 345 E HA 0.155 4.506 4.350 0.000 0.000 0.272 345 E C 1.048 177.628 176.600 -0.034 0.000 1.528 345 E CA 0.262 56.635 56.400 -0.045 0.000 1.750 345 E CB -0.320 29.362 29.700 -0.030 0.000 1.439 345 E HN 0.365 nan 8.360 nan 0.000 0.449 346 R N -2.120 118.359 120.500 -0.035 0.000 2.289 346 R HA 0.074 4.414 4.340 0.000 0.000 0.176 346 R C 1.021 177.307 176.300 -0.024 0.000 0.625 346 R CA 0.355 56.441 56.100 -0.025 0.000 0.896 346 R CB 0.524 30.813 30.300 -0.020 0.000 1.430 346 R HN 0.287 nan 8.270 nan 0.000 0.473 347 G N 1.453 110.232 108.800 -0.034 0.000 2.196 347 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 347 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 347 G C 0.639 175.523 174.900 -0.028 0.000 0.975 347 G CA 1.105 46.185 45.100 -0.032 0.000 0.648 347 G HN 0.477 nan 8.290 nan 0.000 0.538 348 E N -0.548 119.641 120.200 -0.018 0.000 2.072 348 E HA -0.016 4.334 4.350 0.000 0.000 0.191 348 E C 1.293 177.879 176.600 -0.025 0.000 0.985 348 E CA 0.907 57.299 56.400 -0.013 0.000 0.801 348 E CB 0.101 29.804 29.700 0.005 0.000 0.750 348 E HN 0.414 nan 8.360 nan 0.000 0.452 349 R N -0.957 119.537 120.500 -0.010 0.000 2.740 349 R HA 0.394 4.734 4.340 0.000 0.000 0.273 349 R C -1.191 175.093 176.300 -0.026 0.000 0.998 349 R CA -0.572 55.511 56.100 -0.029 0.000 0.900 349 R CB 1.336 31.633 30.300 -0.005 0.000 1.223 349 R HN -0.087 nan 8.270 nan 0.000 0.466 350 R N 0.831 121.305 120.500 -0.044 0.000 2.553 350 R HA 0.278 4.618 4.340 0.000 0.000 0.263 350 R C 0.405 176.736 176.300 0.052 0.000 1.066 350 R CA -0.454 55.611 56.100 -0.057 0.000 1.135 350 R CB 0.310 30.604 30.300 -0.010 0.000 1.148 350 R HN 0.533 nan 8.270 nan 0.000 0.558 351 Y N 0.950 121.361 120.300 0.185 0.000 2.293 351 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 351 Y C 2.121 178.176 175.900 0.257 0.000 1.137 351 Y CA 1.423 59.670 58.100 0.245 0.000 1.202 351 Y CB -0.227 38.311 38.460 0.131 0.000 0.990 351 Y HN 0.491 nan 8.280 nan 0.000 0.537 352 R N -0.118 120.553 120.500 0.285 0.000 2.357 352 R HA -0.042 4.298 4.340 0.000 0.000 0.202 352 R C 0.300 176.654 176.300 0.090 0.000 1.047 352 R CA 1.282 57.486 56.100 0.172 0.000 1.034 352 R CB -0.335 30.030 30.300 0.108 0.000 0.875 352 R HN 0.197 nan 8.270 nan 0.000 0.473 353 D N 0.001 120.415 120.400 0.024 0.000 2.360 353 D HA 0.078 4.718 4.640 0.000 0.000 0.210 353 D C -0.495 175.623 176.300 -0.304 0.000 1.047 353 D CA 0.394 54.273 54.000 -0.202 0.000 0.854 353 D CB 0.204 40.775 40.800 -0.381 0.000 0.936 353 D HN 0.136 nan 8.370 nan 0.000 0.514 354 F N 0.882 120.864 119.950 0.052 0.000 2.450 354 F HA 0.584 5.111 4.527 0.000 0.000 0.332 354 F C 0.440 176.273 175.800 0.055 0.000 1.093 354 F CA -1.031 57.000 58.000 0.051 0.000 1.003 354 F CB 1.682 40.720 39.000 0.065 0.000 1.151 354 F HN -0.289 nan 8.300 nan 0.000 0.474 355 A N 1.982 124.934 122.820 0.219 0.000 2.414 355 A HA 0.831 5.151 4.320 0.000 0.000 0.306 355 A C -1.620 176.039 177.584 0.125 0.000 1.054 355 A CA -0.728 51.392 52.037 0.138 0.000 0.724 355 A CB 1.516 20.558 19.000 0.069 0.000 1.267 355 A HN 0.512 nan 8.150 nan 0.000 0.418 356 V N 3.227 123.196 119.914 0.092 0.000 2.378 356 V HA 0.410 4.531 4.120 0.000 0.000 0.288 356 V C -0.472 175.613 176.094 -0.014 0.000 1.016 356 V CA -0.207 62.145 62.300 0.087 0.000 0.840 356 V CB 0.998 32.896 31.823 0.125 0.000 0.994 356 V HN 0.725 nan 8.190 nan 0.000 0.431 357 L N 6.430 127.624 121.223 -0.047 0.000 2.317 357 L HA 0.699 5.039 4.340 0.000 0.000 0.281 357 L C -0.792 175.993 176.870 -0.142 0.000 1.024 357 L CA -0.741 53.973 54.840 -0.210 0.000 0.810 357 L CB 1.355 43.342 42.059 -0.121 0.000 1.240 357 L HN 0.708 nan 8.230 nan 0.000 0.427 358 Y N -0.071 120.240 120.300 0.017 0.000 2.576 358 Y HA 0.628 5.178 4.550 0.000 0.000 0.346 358 Y C 0.505 176.401 175.900 -0.006 0.000 1.018 358 Y CA -1.556 56.547 58.100 0.005 0.000 1.050 358 Y CB 1.049 39.509 38.460 -0.001 0.000 1.280 358 Y HN 0.358 nan 8.280 nan 0.000 0.474 359 R N 0.441 121.046 120.500 0.176 0.000 2.093 359 R HA 0.185 4.525 4.340 0.000 0.000 0.224 359 R C -0.486 175.873 176.300 0.097 0.000 1.101 359 R CA 1.457 57.607 56.100 0.083 0.000 0.979 359 R CB -0.260 30.063 30.300 0.039 0.000 0.877 359 R HN 0.892 nan 8.270 nan 0.000 0.441 360 T N 0.312 114.957 114.554 0.152 0.000 2.900 360 T HA 0.162 4.512 4.350 0.000 0.000 0.295 360 T C -0.003 174.770 174.700 0.122 0.000 1.044 360 T CA -0.492 61.661 62.100 0.088 0.000 0.995 360 T CB 1.611 70.487 68.868 0.013 0.000 1.072 360 T HN 0.291 nan 8.240 nan 0.000 0.473 361 N N 1.290 120.046 118.700 0.094 0.000 2.467 361 N HA 0.028 4.768 4.740 0.000 0.000 0.184 361 N C 1.664 177.111 175.510 -0.104 0.000 1.106 361 N CA 0.657 53.733 53.050 0.044 0.000 0.892 361 N CB -0.373 38.197 38.487 0.139 0.000 0.969 361 N HN 0.616 nan 8.380 nan 0.000 0.454 362 A N 0.914 123.698 122.820 -0.061 0.000 1.972 362 A HA -0.163 4.157 4.320 0.000 0.000 0.219 362 A C 2.091 179.554 177.584 -0.202 0.000 1.169 362 A CA 1.092 53.097 52.037 -0.053 0.000 0.635 362 A CB -0.692 18.293 19.000 -0.025 0.000 0.810 362 A HN 0.435 nan 8.150 nan 0.000 0.446 363 Q N 0.357 119.990 119.800 -0.277 0.000 2.368 363 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 363 Q C 2.167 177.840 176.000 -0.545 0.000 0.982 363 Q CA 1.479 57.067 55.803 -0.358 0.000 0.884 363 Q CB -0.293 28.273 28.738 -0.287 0.000 0.933 363 Q HN 0.890 nan 8.270 nan 0.000 0.460 364 S N 0.185 115.449 115.700 -0.726 0.000 2.453 364 S HA -0.117 4.354 4.470 0.000 0.000 0.231 364 S C 1.757 176.125 174.600 -0.386 0.000 1.005 364 S CA 0.354 58.186 58.200 -0.613 0.000 0.949 364 S CB -0.101 62.838 63.200 -0.436 0.000 0.774 364 S HN 0.297 nan 8.310 nan 0.000 0.510 365 R N 0.996 121.237 120.500 -0.432 0.000 2.082 365 R HA -0.074 4.266 4.340 0.000 0.000 0.234 365 R C 2.274 178.318 176.300 -0.426 0.000 1.136 365 R CA 1.901 57.638 56.100 -0.605 0.000 0.935 365 R CB -0.919 28.773 30.300 -1.012 0.000 0.842 365 R HN 0.388 nan 8.270 nan 0.000 0.430 366 V N 0.893 120.602 119.914 -0.341 0.000 2.626 366 V HA -0.205 3.915 4.120 0.000 0.000 0.252 366 V C 2.281 178.257 176.094 -0.197 0.000 1.067 366 V CA 1.799 63.958 62.300 -0.234 0.000 1.081 366 V CB -0.156 31.557 31.823 -0.184 0.000 0.686 366 V HN 0.395 nan 8.190 nan 0.000 0.468 367 M N 0.308 119.777 119.600 -0.219 0.000 2.099 367 M HA -0.129 4.351 4.480 0.000 0.000 0.262 367 M C 1.920 178.049 176.300 -0.285 0.000 1.067 367 M CA 2.002 57.184 55.300 -0.198 0.000 1.124 367 M CB -0.597 31.902 32.600 -0.168 0.000 1.353 367 M HN 0.437 nan 8.290 nan 0.000 0.410 368 E N -0.492 119.486 120.200 -0.370 0.000 2.077 368 E HA -0.226 4.124 4.350 0.000 0.000 0.193 368 E C 2.028 178.478 176.600 -0.249 0.000 0.989 368 E CA 1.544 57.638 56.400 -0.511 0.000 0.800 368 E CB -0.258 29.242 29.700 -0.333 0.000 0.746 368 E HN 0.627 nan 8.360 nan 0.000 0.452 369 E N 0.162 120.266 120.200 -0.161 0.000 2.038 369 E HA -0.211 4.139 4.350 0.000 0.000 0.195 369 E C 2.136 178.696 176.600 -0.068 0.000 1.000 369 E CA 1.212 57.567 56.400 -0.075 0.000 0.803 369 E CB -0.002 29.648 29.700 -0.083 0.000 0.750 369 E HN 0.199 nan 8.360 nan 0.000 0.448 370 M N 0.248 119.791 119.600 -0.095 0.000 2.117 370 M HA -0.132 4.348 4.480 0.000 0.000 0.262 370 M C 2.418 178.673 176.300 -0.074 0.000 1.065 370 M CA 1.282 56.539 55.300 -0.073 0.000 1.114 370 M CB -0.925 31.631 32.600 -0.073 0.000 1.361 370 M HN 0.172 nan 8.290 nan 0.000 0.408 371 L N -0.442 120.709 121.223 -0.119 0.000 2.187 371 L HA -0.219 4.121 4.340 0.000 0.000 0.213 371 L C 2.424 179.297 176.870 0.005 0.000 1.100 371 L CA 0.575 55.364 54.840 -0.086 0.000 0.765 371 L CB -0.641 41.312 42.059 -0.176 0.000 0.904 371 L HN 0.243 nan 8.230 nan 0.000 0.437 372 L N -0.212 121.030 121.223 0.031 0.000 2.095 372 L HA -0.115 4.225 4.340 0.000 0.000 0.204 372 L C 2.435 179.325 176.870 0.033 0.000 1.080 372 L CA 1.644 56.532 54.840 0.081 0.000 0.759 372 L CB -0.466 41.667 42.059 0.124 0.000 0.914 372 L HN 0.074 nan 8.230 nan 0.000 0.439 373 K N -0.486 119.920 120.400 0.011 0.000 2.032 373 K HA -0.093 4.227 4.320 0.000 0.000 0.209 373 K C 1.859 178.459 176.600 -0.001 0.000 1.048 373 K CA 1.451 57.740 56.287 0.004 0.000 0.927 373 K CB -0.402 32.094 32.500 -0.006 0.000 0.712 373 K HN 0.373 nan 8.250 nan 0.000 0.441 374 A N 1.217 124.031 122.820 -0.010 0.000 2.239 374 A HA -0.089 4.231 4.320 0.000 0.000 0.209 374 A C 0.277 177.858 177.584 -0.005 0.000 1.171 374 A CA 0.345 52.376 52.037 -0.010 0.000 0.768 374 A CB -0.424 18.563 19.000 -0.022 0.000 0.790 374 A HN 0.473 nan 8.150 nan 0.000 0.478 375 N N -1.013 117.682 118.700 -0.008 0.000 2.735 375 N HA -0.146 4.595 4.740 0.000 0.000 0.248 375 N C -0.709 174.748 175.510 -0.088 0.000 1.083 375 N CA 0.789 53.825 53.050 -0.024 0.000 0.703 375 N CB -0.921 37.561 38.487 -0.009 0.000 1.005 375 N HN 0.569 nan 8.380 nan 0.000 0.550 376 I N 2.026 122.530 120.570 -0.110 0.000 2.325 376 I HA 0.204 4.374 4.170 0.000 0.000 0.291 376 I C -1.663 174.303 176.117 -0.251 0.000 1.019 376 I CA -1.568 59.551 61.300 -0.302 0.000 1.302 376 I CB 1.147 39.069 38.000 -0.129 0.000 1.401 376 I HN -0.120 nan 8.210 nan 0.000 0.485 377 P HA 0.139 nan 4.420 nan 0.000 0.276 377 P C -1.569 175.684 177.300 -0.079 0.000 1.230 377 P CA 0.087 63.048 63.100 -0.232 0.000 0.776 377 P CB 0.629 32.163 31.700 -0.277 0.000 0.888 378 Y N -0.235 120.014 120.300 -0.085 0.000 2.605 378 Y HA 0.694 5.244 4.550 0.000 0.000 0.343 378 Y C -0.841 175.065 175.900 0.011 0.000 1.036 378 Y CA -1.303 56.785 58.100 -0.021 0.000 1.065 378 Y CB 1.463 39.922 38.460 -0.001 0.000 1.288 378 Y HN 0.322 nan 8.280 nan 0.000 0.481 379 Q N 2.101 121.954 119.800 0.088 0.000 2.389 379 Q HA 0.555 4.895 4.340 0.000 0.000 0.277 379 Q C -1.395 174.710 176.000 0.176 0.000 1.082 379 Q CA -1.093 54.729 55.803 0.032 0.000 0.810 379 Q CB 3.225 31.977 28.738 0.024 0.000 1.374 379 Q HN 0.603 nan 8.270 nan 0.000 0.422 380 I N 2.193 122.861 120.570 0.164 0.000 2.353 380 I HA 0.321 4.491 4.170 0.000 0.000 0.293 380 I C -0.191 175.995 176.117 0.115 0.000 0.992 380 I CA -0.626 60.787 61.300 0.189 0.000 1.268 380 I CB 1.515 39.642 38.000 0.211 0.000 1.387 380 I HN 0.344 nan 8.210 nan 0.000 0.478 381 V N 4.516 124.487 119.914 0.094 0.000 2.427 381 V HA 0.519 4.639 4.120 0.000 0.000 0.286 381 V C 0.910 177.041 176.094 0.062 0.000 1.034 381 V CA -0.085 62.253 62.300 0.063 0.000 0.893 381 V CB 1.075 32.926 31.823 0.046 0.000 0.982 381 V HN 1.095 nan 8.190 nan 0.000 0.452 382 G N 3.388 112.224 108.800 0.059 0.000 2.176 382 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 382 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 382 G C 0.380 175.324 174.900 0.072 0.000 1.024 382 G CA 0.445 45.582 45.100 0.062 0.000 0.755 382 G HN 1.631 nan 8.290 nan 0.000 0.507 383 G N -1.845 107.002 108.800 0.077 0.000 2.489 383 G HA2 0.663 4.623 3.960 0.000 0.000 0.305 383 G HA3 0.663 4.623 3.960 0.000 0.000 0.305 383 G C -1.483 173.466 174.900 0.083 0.000 1.311 383 G CA -0.748 44.403 45.100 0.084 0.000 0.813 383 G HN 0.670 nan 8.290 nan 0.000 0.480 384 L N 0.395 121.666 121.223 0.080 0.000 2.330 384 L HA 0.546 4.886 4.340 0.000 0.000 0.271 384 L C 0.782 177.717 176.870 0.108 0.000 1.013 384 L CA -0.895 53.990 54.840 0.075 0.000 0.816 384 L CB 1.444 43.529 42.059 0.042 0.000 1.287 384 L HN 0.642 nan 8.230 nan 0.000 0.435 385 K N 0.386 120.864 120.400 0.131 0.000 2.285 385 K HA -0.031 4.289 4.320 0.000 0.000 0.255 385 K C 0.914 177.606 176.600 0.153 0.000 1.000 385 K CA 0.033 56.439 56.287 0.197 0.000 0.887 385 K CB 0.452 33.085 32.500 0.222 0.000 0.997 385 K HN 0.381 nan 8.250 nan 0.000 0.510 386 F N 0.821 120.754 119.950 -0.028 0.000 2.075 386 F HA -0.210 4.317 4.527 0.000 0.000 0.297 386 F C 1.716 177.425 175.800 -0.152 0.000 1.113 386 F CA 1.541 59.438 58.000 -0.172 0.000 1.218 386 F CB -0.150 38.625 39.000 -0.375 0.000 0.984 386 F HN 0.456 nan 8.300 nan 0.000 0.472 387 Y N 0.707 121.084 120.300 0.128 0.000 2.574 387 Y HA -0.117 4.433 4.550 0.000 0.000 0.294 387 Y C 1.777 177.648 175.900 -0.047 0.000 1.142 387 Y CA 1.034 59.138 58.100 0.007 0.000 1.314 387 Y CB -0.790 37.740 38.460 0.116 0.000 0.991 387 Y HN 0.214 nan 8.280 nan 0.000 0.555 388 D N -0.575 119.880 120.400 0.093 0.000 2.349 388 D HA 0.042 4.682 4.640 0.000 0.000 0.214 388 D C 0.440 176.731 176.300 -0.014 0.000 1.063 388 D CA 0.049 54.077 54.000 0.046 0.000 0.847 388 D CB 0.140 40.970 40.800 0.050 0.000 0.933 388 D HN 0.244 nan 8.370 nan 0.000 0.513 389 R N 1.615 122.062 120.500 -0.089 0.000 2.679 389 R HA 0.052 4.392 4.340 0.000 0.000 0.268 389 R C 1.667 177.916 176.300 -0.084 0.000 1.044 389 R CA -0.098 55.938 56.100 -0.107 0.000 1.105 389 R CB 1.345 31.520 30.300 -0.208 0.000 0.989 389 R HN -0.045 nan 8.270 nan 0.000 0.447 390 K N 2.512 122.882 120.400 -0.050 0.000 2.015 390 K HA -0.252 4.068 4.320 0.000 0.000 0.216 390 K C 1.617 178.201 176.600 -0.026 0.000 1.052 390 K CA 2.192 58.464 56.287 -0.025 0.000 0.937 390 K CB 0.026 32.520 32.500 -0.011 0.000 0.719 390 K HN 0.671 nan 8.250 nan 0.000 0.446 391 E N 0.841 121.015 120.200 -0.044 0.000 2.153 391 E HA -0.204 4.146 4.350 0.000 0.000 0.194 391 E C 2.032 178.605 176.600 -0.044 0.000 0.988 391 E CA 0.995 57.374 56.400 -0.035 0.000 0.811 391 E CB -0.342 29.329 29.700 -0.049 0.000 0.746 391 E HN 0.363 nan 8.360 nan 0.000 0.466 392 I N 1.548 122.054 120.570 -0.107 0.000 2.286 392 I HA -0.110 4.060 4.170 0.000 0.000 0.245 392 I C 2.402 178.517 176.117 -0.004 0.000 1.104 392 I CA 0.915 62.151 61.300 -0.107 0.000 1.397 392 I CB -0.892 36.923 38.000 -0.309 0.000 1.072 392 I HN 0.081 nan 8.210 nan 0.000 0.417 393 K N 0.617 121.014 120.400 -0.005 0.000 2.057 393 K HA -0.191 4.129 4.320 0.000 0.000 0.207 393 K C 1.722 178.349 176.600 0.046 0.000 1.049 393 K CA 1.480 57.781 56.287 0.024 0.000 0.931 393 K CB -0.045 32.462 32.500 0.012 0.000 0.714 393 K HN 0.247 nan 8.250 nan 0.000 0.440 394 D N 0.926 121.359 120.400 0.055 0.000 2.078 394 D HA -0.172 4.468 4.640 0.000 0.000 0.193 394 D C 1.785 178.210 176.300 0.209 0.000 0.990 394 D CA 0.924 54.993 54.000 0.116 0.000 0.827 394 D CB -0.238 40.630 40.800 0.113 0.000 0.975 394 D HN 0.059 nan 8.370 nan 0.000 0.451 395 I N 0.570 121.225 120.570 0.141 0.000 2.394 395 I HA -0.140 4.030 4.170 0.000 0.000 0.251 395 I C 2.040 178.245 176.117 0.146 0.000 1.136 395 I CA 0.886 62.267 61.300 0.134 0.000 1.425 395 I CB -0.184 37.837 38.000 0.035 0.000 1.079 395 I HN -0.019 nan 8.210 nan 0.000 0.425 396 L N -0.082 121.205 121.223 0.105 0.000 2.141 396 L HA -0.145 4.195 4.340 0.000 0.000 0.209 396 L C 2.599 179.518 176.870 0.081 0.000 1.094 396 L CA 1.131 56.020 54.840 0.082 0.000 0.763 396 L CB -0.732 41.360 42.059 0.055 0.000 0.908 396 L HN 0.329 nan 8.230 nan 0.000 0.437 397 A N -0.603 122.268 122.820 0.085 0.000 1.877 397 A HA -0.251 4.069 4.320 0.000 0.000 0.216 397 A C 2.002 179.607 177.584 0.035 0.000 1.186 397 A CA 1.389 53.444 52.037 0.030 0.000 0.620 397 A CB -0.901 18.091 19.000 -0.013 0.000 0.822 397 A HN 0.329 nan 8.150 nan 0.000 0.443 398 Y N 0.233 120.535 120.300 0.003 0.000 2.114 398 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 398 Y C 2.282 178.185 175.900 0.004 0.000 1.165 398 Y CA 1.895 59.997 58.100 0.004 0.000 1.148 398 Y CB -0.388 38.076 38.460 0.006 0.000 0.972 398 Y HN 0.190 nan 8.280 nan 0.000 0.504 399 L N -0.787 120.546 121.223 0.184 0.000 2.131 399 L HA -0.222 4.118 4.340 0.000 0.000 0.210 399 L C 2.421 179.329 176.870 0.063 0.000 1.092 399 L CA 1.245 56.145 54.840 0.101 0.000 0.759 399 L CB -0.458 41.644 42.059 0.072 0.000 0.903 399 L HN 0.181 nan 8.230 nan 0.000 0.435 400 R N -0.202 120.327 120.500 0.048 0.000 2.073 400 R HA -0.114 4.226 4.340 0.000 0.000 0.229 400 R C 2.272 178.579 176.300 0.012 0.000 1.120 400 R CA 1.535 57.647 56.100 0.020 0.000 0.967 400 R CB -0.372 29.933 30.300 0.007 0.000 0.862 400 R HN 0.369 nan 8.270 nan 0.000 0.436 401 V N -1.278 118.639 119.914 0.005 0.000 2.809 401 V HA -0.061 4.059 4.120 0.000 0.000 0.256 401 V C 1.790 177.894 176.094 0.018 0.000 1.080 401 V CA 1.411 63.708 62.300 -0.005 0.000 1.102 401 V CB -0.496 31.305 31.823 -0.036 0.000 0.705 401 V HN 0.202 nan 8.190 nan 0.000 0.475 402 I N 0.808 121.404 120.570 0.043 0.000 2.928 402 I HA 0.035 4.205 4.170 0.000 0.000 0.266 402 I C 2.654 178.788 176.117 0.028 0.000 1.234 402 I CA 1.133 62.460 61.300 0.044 0.000 1.483 402 I CB -0.368 37.670 38.000 0.063 0.000 1.097 402 I HN 0.392 nan 8.210 nan 0.000 0.455 403 A N 0.087 122.921 122.820 0.023 0.000 1.924 403 A HA 0.024 4.344 4.320 0.000 0.000 0.211 403 A C 1.183 178.772 177.584 0.009 0.000 1.198 403 A CA 0.584 52.630 52.037 0.015 0.000 0.657 403 A CB 0.070 19.077 19.000 0.012 0.000 0.852 403 A HN 0.396 nan 8.150 nan 0.000 0.454 404 N N -0.440 118.264 118.700 0.006 0.000 2.607 404 N HA 0.247 4.987 4.740 0.000 0.000 0.271 404 N C -2.934 172.575 175.510 -0.002 0.000 1.142 404 N CA -1.154 51.897 53.050 0.001 0.000 0.810 404 N CB 1.569 40.055 38.487 -0.002 0.000 1.306 404 N HN -0.162 nan 8.380 nan 0.000 0.536 405 P HA 0.081 nan 4.420 nan 0.000 0.239 405 P C -0.184 177.110 177.300 -0.011 0.000 1.184 405 P CA 0.717 63.813 63.100 -0.005 0.000 0.760 405 P CB 0.286 31.985 31.700 -0.001 0.000 0.884 406 D N -1.509 118.886 120.400 -0.009 0.000 2.368 406 D HA -0.005 4.635 4.640 0.000 0.000 0.218 406 D C 0.160 176.451 176.300 -0.014 0.000 1.112 406 D CA 0.300 54.294 54.000 -0.011 0.000 0.834 406 D CB -0.212 40.583 40.800 -0.008 0.000 0.953 406 D HN 0.100 nan 8.370 nan 0.000 0.505 407 D N 1.523 121.914 120.400 -0.016 0.000 2.470 407 D HA -0.031 4.609 4.640 0.000 0.000 0.226 407 D C 0.876 177.160 176.300 -0.026 0.000 1.196 407 D CA -0.006 53.983 54.000 -0.019 0.000 0.979 407 D CB 0.462 41.251 40.800 -0.018 0.000 1.059 407 D HN -0.045 nan 8.370 nan 0.000 0.515 408 D N 2.582 122.968 120.400 -0.023 0.000 2.178 408 D HA -0.124 4.516 4.640 0.000 0.000 0.201 408 D C 1.970 178.252 176.300 -0.031 0.000 0.980 408 D CA 0.613 54.597 54.000 -0.026 0.000 0.842 408 D CB 0.593 41.381 40.800 -0.019 0.000 0.948 408 D HN 0.465 nan 8.370 nan 0.000 0.472 409 L N 0.369 121.576 121.223 -0.027 0.000 1.994 409 L HA -0.153 4.187 4.340 0.000 0.000 0.208 409 L C 2.683 179.530 176.870 -0.039 0.000 1.071 409 L CA 0.892 55.715 54.840 -0.027 0.000 0.745 409 L CB -0.373 41.674 42.059 -0.020 0.000 0.892 409 L HN -0.121 nan 8.230 nan 0.000 0.431 410 S N -0.268 115.407 115.700 -0.042 0.000 2.399 410 S HA -0.118 4.352 4.470 0.000 0.000 0.231 410 S C 1.832 176.372 174.600 -0.100 0.000 1.022 410 S CA 0.788 58.952 58.200 -0.060 0.000 0.983 410 S CB -0.256 62.917 63.200 -0.046 0.000 0.803 410 S HN 0.258 nan 8.310 nan 0.000 0.480 411 L N 1.612 122.783 121.223 -0.087 0.000 1.994 411 L HA -0.048 4.292 4.340 0.000 0.000 0.208 411 L C 2.007 178.815 176.870 -0.104 0.000 1.071 411 L CA 1.806 56.582 54.840 -0.105 0.000 0.745 411 L CB -1.111 40.908 42.059 -0.068 0.000 0.892 411 L HN 0.350 nan 8.230 nan 0.000 0.431 412 L N -0.312 120.869 121.223 -0.070 0.000 2.046 412 L HA -0.248 4.092 4.340 0.000 0.000 0.208 412 L C 2.857 179.690 176.870 -0.062 0.000 1.077 412 L CA 1.373 56.179 54.840 -0.056 0.000 0.747 412 L CB -0.496 41.541 42.059 -0.037 0.000 0.896 412 L HN 0.334 nan 8.230 nan 0.000 0.432 413 R N 0.905 121.365 120.500 -0.067 0.000 2.105 413 R HA -0.185 4.155 4.340 0.000 0.000 0.239 413 R C 1.994 178.237 176.300 -0.095 0.000 1.135 413 R CA 1.885 57.947 56.100 -0.062 0.000 0.967 413 R CB -0.183 30.086 30.300 -0.053 0.000 0.861 413 R HN 0.573 nan 8.270 nan 0.000 0.442 414 I N -1.894 118.570 120.570 -0.177 0.000 4.018 414 I HA 0.109 4.279 4.170 0.000 0.000 0.337 414 I C 1.604 177.590 176.117 -0.217 0.000 1.327 414 I CA -0.101 61.029 61.300 -0.283 0.000 1.100 414 I CB -0.011 37.551 38.000 -0.731 0.000 1.025 414 I HN 0.016 nan 8.210 nan 0.000 0.396 415 I N -0.193 120.298 120.570 -0.131 0.000 2.335 415 I HA -0.150 4.020 4.170 0.000 0.000 0.251 415 I C 1.350 177.444 176.117 -0.039 0.000 1.129 415 I CA 1.714 62.967 61.300 -0.080 0.000 1.402 415 I CB -0.679 37.292 38.000 -0.048 0.000 1.069 415 I HN 0.340 nan 8.210 nan 0.000 0.424 416 N N 0.378 119.061 118.700 -0.028 0.000 2.433 416 N HA 0.290 5.030 4.740 0.000 0.000 0.270 416 N C -0.947 174.577 175.510 0.023 0.000 1.354 416 N CA -0.139 52.913 53.050 0.003 0.000 0.889 416 N CB 1.807 40.296 38.487 0.004 0.000 1.285 416 N HN 0.078 nan 8.380 nan 0.000 0.503 417 V N 2.740 122.674 119.914 0.034 0.000 2.376 417 V HA 0.479 4.599 4.120 0.000 0.000 0.287 417 V C -2.235 173.961 176.094 0.170 0.000 1.015 417 V CA -1.920 60.429 62.300 0.081 0.000 0.834 417 V CB 1.720 33.589 31.823 0.077 0.000 1.001 417 V HN 0.108 nan 8.190 nan 0.000 0.428 418 P HA 0.246 nan 4.420 nan 0.000 0.274 418 P C -1.149 176.189 177.300 0.064 0.000 1.246 418 P CA -0.537 62.612 63.100 0.082 0.000 0.795 418 P CB 0.629 32.368 31.700 0.065 0.000 1.006 419 K N 2.058 122.485 120.400 0.045 0.000 2.127 419 K HA 0.194 4.514 4.320 0.000 0.000 0.261 419 K C 0.095 176.717 176.600 0.036 0.000 1.129 419 K CA -0.271 56.037 56.287 0.035 0.000 0.993 419 K CB -0.383 32.133 32.500 0.027 0.000 1.410 419 K HN 0.339 nan 8.250 nan 0.000 0.380 420 R N 1.241 121.766 120.500 0.042 0.000 2.770 420 R HA -0.078 4.263 4.340 0.000 0.000 0.361 420 R C 1.588 177.907 176.300 0.031 0.000 0.860 420 R CA 0.497 56.621 56.100 0.040 0.000 1.071 420 R CB -0.287 30.040 30.300 0.045 0.000 0.907 420 R HN 0.856 nan 8.270 nan 0.000 0.403 421 G N 3.980 112.797 108.800 0.029 0.000 2.442 421 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 421 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 421 G C 0.601 175.515 174.900 0.022 0.000 1.141 421 G CA 0.394 45.509 45.100 0.025 0.000 0.763 421 G HN 0.583 nan 8.290 nan 0.000 0.554 422 I N -1.660 118.923 120.570 0.022 0.000 2.509 422 I HA 0.592 4.762 4.170 0.000 0.000 0.293 422 I C 0.769 176.899 176.117 0.022 0.000 1.020 422 I CA 0.348 61.660 61.300 0.019 0.000 1.088 422 I CB 1.845 39.854 38.000 0.015 0.000 1.267 422 I HN 0.357 nan 8.210 nan 0.000 0.430 423 G N 4.735 113.548 108.800 0.022 0.000 3.246 423 G HA2 0.024 3.984 3.960 0.000 0.000 0.196 423 G HA3 0.024 3.984 3.960 0.000 0.000 0.196 423 G C 0.328 175.242 174.900 0.024 0.000 2.019 423 G CA 0.440 45.555 45.100 0.025 0.000 1.385 423 G HN 1.647 nan 8.290 nan 0.000 0.484 424 A N -1.629 121.206 122.820 0.025 0.000 3.521 424 A HA 0.397 4.717 4.320 0.000 0.000 0.195 424 A C 1.045 178.642 177.584 0.021 0.000 1.335 424 A CA 1.249 53.299 52.037 0.021 0.000 1.205 424 A CB -1.177 17.835 19.000 0.020 0.000 0.861 424 A HN 2.212 nan 8.150 nan 0.000 0.397 425 S N 1.969 117.684 115.700 0.025 0.000 2.429 425 S HA 0.512 4.982 4.470 0.000 0.000 0.292 425 S C -0.168 174.444 174.600 0.021 0.000 1.183 425 S CA 0.620 58.833 58.200 0.022 0.000 1.088 425 S CB -0.017 63.198 63.200 0.025 0.000 1.018 425 S HN 0.588 nan 8.310 nan 0.000 0.511 426 T N 5.405 119.969 114.554 0.017 0.000 2.791 426 T HA 0.584 4.934 4.350 0.000 0.000 0.288 426 T C -0.276 174.431 174.700 0.012 0.000 0.999 426 T CA -0.435 61.674 62.100 0.015 0.000 0.952 426 T CB 0.244 69.121 68.868 0.015 0.000 0.938 426 T HN 0.667 nan 8.240 nan 0.000 0.444 427 I N 2.661 123.237 120.570 0.009 0.000 2.730 427 I HA 0.651 4.822 4.170 0.000 0.000 0.298 427 I C -0.797 175.322 176.117 0.004 0.000 1.089 427 I CA -0.746 60.558 61.300 0.005 0.000 1.041 427 I CB 2.510 40.512 38.000 0.002 0.000 1.235 427 I HN 0.519 nan 8.210 nan 0.000 0.423 428 D N 0.000 120.402 120.400 0.003 0.000 6.856 428 D HA 0.000 4.640 4.640 0.000 0.000 0.175 428 D CA 0.000 54.001 54.000 0.002 0.000 0.868 428 D CB 0.000 40.803 40.800 0.004 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683