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 3ewj_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERSN 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.376 177.300 0.126 0.000 1.155 218 P CA 0.000 63.229 63.100 0.215 0.000 0.800 218 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 219 D N 2.023 122.494 120.400 0.119 0.000 2.460 219 D HA 0.257 4.898 4.640 0.002 0.000 0.232 219 D C -1.480 174.814 176.300 -0.010 0.000 1.079 219 D CA -2.176 51.863 54.000 0.065 0.000 0.864 219 D CB 1.600 42.459 40.800 0.097 0.000 1.048 219 D HN -0.013 nan 8.370 nan 0.000 0.523 220 P HA -0.133 nan 4.420 nan 0.000 0.223 220 P C 1.271 178.551 177.300 -0.034 0.000 1.144 220 P CA 0.793 63.850 63.100 -0.071 0.000 0.783 220 P CB 0.267 31.939 31.700 -0.046 0.000 0.771 221 M N -1.333 118.268 119.600 0.002 0.000 2.495 221 M HA 0.061 4.542 4.480 0.002 0.000 0.237 221 M C 0.534 176.865 176.300 0.053 0.000 1.131 221 M CA 0.799 56.111 55.300 0.020 0.000 1.032 221 M CB 0.285 32.898 32.600 0.022 0.000 1.513 221 M HN -0.255 nan 8.290 nan 0.000 0.488 222 K N 0.409 120.856 120.400 0.079 0.000 3.301 222 K HA 0.208 4.529 4.320 0.002 0.000 0.170 222 K C -0.590 176.183 176.600 0.289 0.000 1.061 222 K CA 0.027 56.419 56.287 0.174 0.000 0.807 222 K CB -0.015 32.572 32.500 0.145 0.000 0.889 222 K HN 0.437 nan 8.250 nan 0.000 0.564 223 N N -1.158 117.644 118.700 0.169 0.000 2.160 223 N HA 0.040 4.781 4.740 0.002 0.000 0.226 223 N C -0.622 174.981 175.510 0.154 0.000 1.256 223 N CA -0.414 52.675 53.050 0.064 0.000 0.890 223 N CB 0.876 38.991 38.487 -0.620 0.000 1.116 223 N HN -0.188 nan 8.380 nan 0.000 0.517 224 T N 0.768 115.366 114.554 0.073 0.000 2.841 224 T HA 0.250 4.601 4.350 0.002 0.000 0.285 224 T C -1.098 173.351 174.700 -0.418 0.000 0.991 224 T CA -0.528 61.487 62.100 -0.141 0.000 0.966 224 T CB 1.887 70.713 68.868 -0.071 0.000 0.962 224 T HN 0.221 nan 8.240 nan 0.000 0.438 225 c N 5.841 124.073 118.600 -0.612 0.000 2.225 225 c HA 0.439 5.010 4.570 0.002 0.000 0.328 225 c C 0.199 174.147 174.090 -0.238 0.000 1.187 225 c CA -0.958 54.995 56.329 -0.627 0.000 1.665 225 c CB -1.295 40.803 42.510 -0.688 0.000 2.253 225 c HN 0.633 nan 8.230 nan 0.000 0.497 226 K N 5.998 126.309 120.400 -0.148 0.000 2.298 226 K HA 0.445 4.766 4.320 0.002 0.000 0.280 226 K C -0.381 176.198 176.600 -0.036 0.000 1.032 226 K CA 0.124 56.371 56.287 -0.067 0.000 0.958 226 K CB 0.903 33.380 32.500 -0.039 0.000 0.978 226 K HN 0.720 nan 8.250 nan 0.000 0.472 227 L N 2.945 124.166 121.223 -0.003 0.000 2.334 227 L HA 0.423 4.764 4.340 0.002 0.000 0.276 227 L C -0.213 176.695 176.870 0.062 0.000 1.014 227 L CA -1.396 53.468 54.840 0.041 0.000 0.815 227 L CB 1.154 43.254 42.059 0.068 0.000 1.268 227 L HN 0.288 nan 8.230 nan 0.000 0.428 228 L N 3.573 124.849 121.223 0.088 0.000 2.255 228 L HA 0.468 4.809 4.340 0.002 0.000 0.289 228 L C -0.572 176.404 176.870 0.177 0.000 1.046 228 L CA -0.031 54.873 54.840 0.107 0.000 0.816 228 L CB 1.330 43.441 42.059 0.088 0.000 1.197 228 L HN 0.285 nan 8.230 nan 0.000 0.427 229 V N 6.171 126.190 119.914 0.176 0.000 2.427 229 V HA 0.504 4.624 4.120 0.002 0.000 0.286 229 V C -0.240 175.984 176.094 0.217 0.000 1.034 229 V CA -0.555 61.893 62.300 0.246 0.000 0.893 229 V CB 1.752 33.687 31.823 0.187 0.000 0.982 229 V HN 0.548 nan 8.190 nan 0.000 0.452 230 V N 4.160 124.223 119.914 0.249 0.000 2.448 230 V HA 0.733 4.854 4.120 0.002 0.000 0.295 230 V C 0.258 176.442 176.094 0.151 0.000 1.025 230 V CA -0.637 61.791 62.300 0.213 0.000 0.859 230 V CB 1.740 33.748 31.823 0.308 0.000 0.988 230 V HN 0.945 nan 8.190 nan 0.000 0.431 231 A N 3.758 126.649 122.820 0.118 0.000 2.258 231 A HA 0.681 5.002 4.320 0.002 0.000 0.316 231 A C -0.044 177.666 177.584 0.211 0.000 1.279 231 A CA -0.648 51.435 52.037 0.076 0.000 0.876 231 A CB 0.295 19.343 19.000 0.080 0.000 1.170 231 A HN 0.926 nan 8.150 nan 0.000 0.520 232 D N 1.636 122.180 120.400 0.241 0.000 2.398 232 D HA -0.053 4.588 4.640 0.002 0.000 0.247 232 D C 1.352 177.791 176.300 0.230 0.000 1.227 232 D CA 0.175 54.317 54.000 0.236 0.000 0.980 232 D CB 0.104 41.027 40.800 0.206 0.000 1.106 232 D HN 0.695 nan 8.370 nan 0.000 0.493 233 H N 0.011 119.193 119.070 0.187 0.000 2.456 233 H HA -0.058 4.498 4.556 0.001 0.000 0.296 233 H C 1.407 176.881 175.328 0.243 0.000 1.079 233 H CA 1.077 57.236 56.048 0.186 0.000 1.322 233 H CB -0.077 29.752 29.762 0.112 0.000 1.388 233 H HN 0.373 nan 8.280 nan 0.000 0.538 234 R N -0.268 120.059 120.500 -0.287 0.000 2.066 234 R HA -0.068 4.273 4.340 0.002 0.000 0.232 234 R C 2.359 178.788 176.300 0.215 0.000 1.131 234 R CA 1.437 57.560 56.100 0.038 0.000 0.955 234 R CB -0.501 29.831 30.300 0.053 0.000 0.851 234 R HN 0.246 nan 8.270 nan 0.000 0.432 235 F N 0.558 120.576 119.950 0.114 0.000 2.102 235 F HA -0.279 4.248 4.527 0.001 0.000 0.298 235 F C 2.290 178.111 175.800 0.036 0.000 1.105 235 F CA 1.439 59.496 58.000 0.094 0.000 1.239 235 F CB -0.346 38.735 39.000 0.136 0.000 0.991 235 F HN -0.026 nan 8.300 nan 0.000 0.474 236 Y N 1.132 121.533 120.300 0.168 0.000 2.128 236 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 236 Y C 2.777 178.596 175.900 -0.135 0.000 1.154 236 Y CA 2.438 60.575 58.100 0.062 0.000 1.149 236 Y CB -0.697 37.821 38.460 0.097 0.000 0.976 236 Y HN 0.088 nan 8.280 nan 0.000 0.505 237 R N -1.473 118.928 120.500 -0.166 0.000 2.066 237 R HA -0.176 4.165 4.340 0.002 0.000 0.232 237 R C 1.817 177.688 176.300 -0.716 0.000 1.131 237 R CA 2.044 57.842 56.100 -0.504 0.000 0.955 237 R CB -0.651 29.291 30.300 -0.597 0.000 0.851 237 R HN 0.399 nan 8.270 nan 0.000 0.432 238 Y N -1.016 119.032 120.300 -0.420 0.000 2.448 238 Y HA 0.118 4.670 4.550 0.002 0.000 0.289 238 Y C 2.005 177.390 175.900 -0.857 0.000 1.114 238 Y CA 0.501 58.180 58.100 -0.701 0.000 1.235 238 Y CB 0.323 38.132 38.460 -1.085 0.000 1.045 238 Y HN 0.053 nan 8.280 nan 0.000 0.554 239 M N -1.911 117.203 119.600 -0.809 0.000 2.730 239 M HA 0.291 4.772 4.480 0.002 0.000 0.258 239 M C 2.020 177.945 176.300 -0.626 0.000 1.279 239 M CA 0.891 55.643 55.300 -0.913 0.000 1.183 239 M CB -0.892 30.646 32.600 -1.770 0.000 1.291 239 M HN 0.217 nan 8.290 nan 0.000 0.518 240 G N 0.026 108.504 108.800 -0.536 0.000 2.985 240 G HA2 -0.031 3.930 3.960 0.002 0.000 0.209 240 G HA3 -0.031 3.930 3.960 0.002 0.000 0.209 240 G C 0.440 175.116 174.900 -0.372 0.000 1.165 240 G CA -0.125 44.778 45.100 -0.329 0.000 0.776 240 G HN 0.345 nan 8.290 nan 0.000 0.541 241 R N -0.946 119.316 120.500 -0.396 0.000 3.758 241 R HA -0.188 4.153 4.340 0.002 0.000 0.299 241 R C 1.461 177.508 176.300 -0.421 0.000 1.182 241 R CA 0.786 56.682 56.100 -0.340 0.000 0.809 241 R CB -2.554 27.613 30.300 -0.221 0.000 1.249 241 R HN 1.350 nan 8.270 nan 0.000 0.497 242 G N -0.466 107.909 108.800 -0.708 0.000 2.179 242 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 242 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 242 G C -0.162 174.289 174.900 -0.749 0.000 1.010 242 G CA 0.878 45.417 45.100 -0.935 0.000 0.736 242 G HN 0.530 nan 8.290 nan 0.000 0.513 243 E N -1.085 118.742 120.200 -0.622 0.000 2.266 243 E HA 0.405 4.756 4.350 0.002 0.000 0.268 243 E C 0.893 177.525 176.600 0.054 0.000 0.879 243 E CA -0.374 55.929 56.400 -0.162 0.000 0.762 243 E CB 1.628 31.267 29.700 -0.102 0.000 1.199 243 E HN 0.264 nan 8.360 nan 0.000 0.422 244 E N 1.960 122.285 120.200 0.209 0.000 2.072 244 E HA -0.201 4.150 4.350 0.002 0.000 0.191 244 E C 1.571 178.251 176.600 0.133 0.000 0.985 244 E CA 1.904 58.441 56.400 0.228 0.000 0.801 244 E CB 0.141 29.940 29.700 0.164 0.000 0.750 244 E HN 0.508 nan 8.360 nan 0.000 0.452 245 S N 0.039 115.787 115.700 0.081 0.000 2.348 245 S HA -0.180 4.291 4.470 0.002 0.000 0.221 245 S C 2.175 176.811 174.600 0.060 0.000 1.033 245 S CA 1.776 60.012 58.200 0.059 0.000 1.010 245 S CB -1.047 62.175 63.200 0.036 0.000 0.891 245 S HN 0.283 nan 8.310 nan 0.000 0.442 246 T N 2.143 116.718 114.554 0.035 0.000 2.708 246 T HA -0.087 4.264 4.350 0.002 0.000 0.266 246 T C 2.055 176.810 174.700 0.093 0.000 1.037 246 T CA 1.956 64.075 62.100 0.033 0.000 1.146 246 T CB -1.163 67.683 68.868 -0.036 0.000 0.865 246 T HN 0.596 nan 8.240 nan 0.000 0.435 247 T N 2.287 116.904 114.554 0.105 0.000 2.607 247 T HA -0.178 4.172 4.350 0.002 0.000 0.267 247 T C 2.507 177.354 174.700 0.246 0.000 1.049 247 T CA 2.178 64.420 62.100 0.238 0.000 1.162 247 T CB -0.926 68.137 68.868 0.325 0.000 0.863 247 T HN 0.716 nan 8.240 nan 0.000 0.424 248 T N 1.153 115.806 114.554 0.164 0.000 2.777 248 T HA -0.103 4.248 4.350 0.002 0.000 0.266 248 T C 1.913 176.669 174.700 0.094 0.000 1.040 248 T CA 1.161 63.326 62.100 0.109 0.000 1.141 248 T CB -0.476 68.441 68.868 0.082 0.000 0.868 248 T HN 0.168 nan 8.240 nan 0.000 0.444 249 N N 0.732 119.492 118.700 0.099 0.000 2.149 249 N HA -0.077 4.664 4.740 0.002 0.000 0.188 249 N C 1.480 177.043 175.510 0.088 0.000 1.019 249 N CA 1.312 54.405 53.050 0.072 0.000 0.857 249 N CB -0.721 37.801 38.487 0.060 0.000 0.997 249 N HN 0.595 nan 8.380 nan 0.000 0.426 250 Y N 1.438 121.758 120.300 0.034 0.000 2.145 250 Y HA -0.096 4.455 4.550 0.001 0.000 0.286 250 Y C 2.133 178.023 175.900 -0.017 0.000 1.145 250 Y CA 1.437 59.564 58.100 0.045 0.000 1.148 250 Y CB -0.363 38.176 38.460 0.131 0.000 0.981 250 Y HN -0.021 nan 8.280 nan 0.000 0.507 251 L N -0.719 120.605 121.223 0.168 0.000 2.072 251 L HA -0.184 4.157 4.340 0.002 0.000 0.205 251 L C 2.411 179.210 176.870 -0.118 0.000 1.079 251 L CA 1.158 55.933 54.840 -0.109 0.000 0.752 251 L CB -0.520 41.383 42.059 -0.261 0.000 0.906 251 L HN 0.238 nan 8.230 nan 0.000 0.436 252 I N -0.173 120.365 120.570 -0.052 0.000 2.163 252 I HA -0.301 3.870 4.170 0.002 0.000 0.243 252 I C 2.550 178.631 176.117 -0.059 0.000 1.085 252 I CA 1.487 62.762 61.300 -0.041 0.000 1.347 252 I CB -0.239 37.753 38.000 -0.013 0.000 1.044 252 I HN 0.293 nan 8.210 nan 0.000 0.408 253 E N 0.468 120.618 120.200 -0.083 0.000 2.072 253 E HA -0.235 4.116 4.350 0.002 0.000 0.191 253 E C 2.255 178.780 176.600 -0.124 0.000 0.985 253 E CA 1.094 57.434 56.400 -0.101 0.000 0.801 253 E CB -0.176 29.451 29.700 -0.121 0.000 0.750 253 E HN 0.476 nan 8.360 nan 0.000 0.452 254 L N 1.161 122.271 121.223 -0.189 0.000 1.994 254 L HA -0.198 4.143 4.340 0.002 0.000 0.208 254 L C 2.274 179.115 176.870 -0.048 0.000 1.071 254 L CA 1.112 55.863 54.840 -0.147 0.000 0.745 254 L CB -0.117 41.833 42.059 -0.182 0.000 0.892 254 L HN 0.097 nan 8.230 nan 0.000 0.431 255 I N 0.262 120.803 120.570 -0.050 0.000 2.286 255 I HA -0.301 3.870 4.170 0.002 0.000 0.248 255 I C 2.203 178.318 176.117 -0.003 0.000 1.115 255 I CA 1.812 63.107 61.300 -0.009 0.000 1.392 255 I CB -1.408 36.585 38.000 -0.013 0.000 1.065 255 I HN 0.469 nan 8.210 nan 0.000 0.418 256 D N 0.755 121.145 120.400 -0.016 0.000 2.117 256 D HA -0.181 4.459 4.640 0.002 0.000 0.197 256 D C 2.364 178.670 176.300 0.011 0.000 0.987 256 D CA 1.253 55.250 54.000 -0.005 0.000 0.829 256 D CB 0.114 40.905 40.800 -0.015 0.000 0.961 256 D HN 0.177 nan 8.370 nan 0.000 0.460 257 R N -0.339 120.162 120.500 0.003 0.000 2.092 257 R HA -0.036 4.304 4.340 0.002 0.000 0.231 257 R C 2.380 178.717 176.300 0.061 0.000 1.119 257 R CA 0.925 57.036 56.100 0.018 0.000 0.970 257 R CB -0.203 30.095 30.300 -0.004 0.000 0.864 257 R HN 0.168 nan 8.270 nan 0.000 0.440 258 V N 1.352 121.314 119.914 0.080 0.000 2.358 258 V HA -0.240 3.881 4.120 0.002 0.000 0.246 258 V C 1.883 178.113 176.094 0.228 0.000 1.047 258 V CA 2.118 64.515 62.300 0.163 0.000 1.035 258 V CB -0.505 31.408 31.823 0.149 0.000 0.658 258 V HN 0.305 nan 8.190 nan 0.000 0.452 259 D N 0.212 120.684 120.400 0.120 0.000 2.149 259 D HA -0.212 4.429 4.640 0.002 0.000 0.198 259 D C 1.739 178.132 176.300 0.154 0.000 0.990 259 D CA 1.380 55.448 54.000 0.113 0.000 0.839 259 D CB -0.157 40.666 40.800 0.039 0.000 0.948 259 D HN 0.394 nan 8.370 nan 0.000 0.460 260 D N -0.269 120.195 120.400 0.106 0.000 2.149 260 D HA -0.142 4.498 4.640 0.002 0.000 0.198 260 D C 2.220 178.580 176.300 0.099 0.000 0.990 260 D CA 0.679 54.727 54.000 0.081 0.000 0.839 260 D CB -0.235 40.592 40.800 0.045 0.000 0.948 260 D HN 0.397 nan 8.370 nan 0.000 0.460 261 I N -0.173 120.479 120.570 0.137 0.000 2.142 261 I HA -0.306 3.865 4.170 0.002 0.000 0.240 261 I C 2.179 178.376 176.117 0.134 0.000 1.078 261 I CA 1.065 62.427 61.300 0.102 0.000 1.343 261 I CB -0.305 37.740 38.000 0.075 0.000 1.046 261 I HN -0.011 nan 8.210 nan 0.000 0.405 262 Y N 0.439 120.840 120.300 0.168 0.000 2.114 262 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 262 Y C 2.803 178.808 175.900 0.176 0.000 1.143 262 Y CA 1.532 59.778 58.100 0.243 0.000 1.135 262 Y CB -0.511 38.047 38.460 0.163 0.000 0.980 262 Y HN -0.008 nan 8.280 nan 0.000 0.499 263 R N 0.369 121.044 120.500 0.292 0.000 2.127 263 R HA -0.162 4.178 4.340 0.002 0.000 0.238 263 R C 1.220 177.565 176.300 0.074 0.000 1.134 263 R CA 1.547 57.754 56.100 0.179 0.000 0.975 263 R CB -0.150 30.217 30.300 0.111 0.000 0.865 263 R HN 0.355 nan 8.270 nan 0.000 0.447 264 N N -0.173 118.541 118.700 0.023 0.000 2.398 264 N HA -0.021 4.720 4.740 0.002 0.000 0.188 264 N C -0.341 175.083 175.510 -0.143 0.000 1.122 264 N CA 0.436 53.461 53.050 -0.042 0.000 0.866 264 N CB 0.552 39.022 38.487 -0.028 0.000 0.970 264 N HN 0.057 nan 8.380 nan 0.000 0.462 265 T N 1.113 115.505 114.554 -0.270 0.000 2.851 265 T HA 0.349 4.700 4.350 0.002 0.000 0.298 265 T C 0.256 174.529 174.700 -0.712 0.000 0.977 265 T CA -0.399 61.335 62.100 -0.610 0.000 1.126 265 T CB 1.330 69.506 68.868 -1.153 0.000 0.916 265 T HN 0.077 nan 8.240 nan 0.000 0.529 266 A N 3.385 125.906 122.820 -0.498 0.000 2.478 266 A HA 0.361 4.682 4.320 0.002 0.000 0.327 266 A C 0.682 178.076 177.584 -0.316 0.000 1.431 266 A CA -0.843 51.017 52.037 -0.295 0.000 1.014 266 A CB -0.246 18.675 19.000 -0.132 0.000 1.143 266 A HN 1.109 nan 8.150 nan 0.000 0.532 267 W N 1.167 122.528 121.300 0.102 0.000 2.364 267 W HA -0.136 4.525 4.660 0.001 0.000 0.281 267 W C 1.144 177.520 176.519 -0.238 0.000 1.219 267 W CA 1.265 58.628 57.345 0.029 0.000 1.220 267 W CB 0.126 29.735 29.460 0.249 0.000 1.127 267 W HN 0.812 nan 8.180 nan 0.000 0.556 268 D N -1.610 118.684 120.400 -0.176 0.000 2.402 268 D HA -0.017 4.623 4.640 0.002 0.000 0.216 268 D C 0.329 176.516 176.300 -0.189 0.000 1.128 268 D CA 0.036 53.774 54.000 -0.437 0.000 0.833 268 D CB -1.027 39.374 40.800 -0.665 0.000 0.971 268 D HN 0.020 nan 8.370 nan 0.000 0.503 269 N N -0.487 118.141 118.700 -0.120 0.000 2.741 269 N HA -0.192 4.548 4.740 0.002 0.000 0.251 269 N C 0.217 175.695 175.510 -0.055 0.000 1.112 269 N CA 1.070 54.067 53.050 -0.087 0.000 0.750 269 N CB -1.125 37.314 38.487 -0.079 0.000 1.119 269 N HN 0.588 nan 8.380 nan 0.000 0.561 270 A N -0.541 122.260 122.820 -0.031 0.000 2.497 270 A HA 0.737 5.058 4.320 0.002 0.000 0.186 270 A C 1.403 179.012 177.584 0.042 0.000 1.242 270 A CA 0.605 52.644 52.037 0.004 0.000 1.625 270 A CB -0.516 18.489 19.000 0.009 0.000 2.054 270 A HN 0.179 nan 8.150 nan 0.000 0.753 271 G N -1.064 107.792 108.800 0.093 0.000 2.986 271 G HA2 0.309 4.269 3.960 0.002 0.000 0.213 271 G HA3 0.309 4.269 3.960 0.002 0.000 0.213 271 G C -0.039 174.986 174.900 0.209 0.000 1.156 271 G CA 0.048 45.221 45.100 0.121 0.000 0.763 271 G HN 0.275 nan 8.290 nan 0.000 0.547 272 F N 3.248 123.270 119.950 0.120 0.000 2.651 272 F HA 0.369 4.897 4.527 0.001 0.000 0.347 272 F C 0.928 176.940 175.800 0.355 0.000 1.284 272 F CA -0.656 57.510 58.000 0.276 0.000 1.175 272 F CB -0.276 38.883 39.000 0.265 0.000 1.542 272 F HN 0.117 nan 8.300 nan 0.000 0.661 273 K N 0.967 121.476 120.400 0.182 0.000 2.430 273 K HA 0.784 5.105 4.320 0.002 0.000 0.268 273 K C 0.351 177.008 176.600 0.095 0.000 1.043 273 K CA -0.652 55.736 56.287 0.169 0.000 0.899 273 K CB 1.376 33.890 32.500 0.024 0.000 1.472 273 K HN 0.267 nan 8.250 nan 0.000 0.451 274 G N -0.520 108.328 108.800 0.081 0.000 2.141 274 G HA2 -0.224 3.737 3.960 0.002 0.000 0.231 274 G HA3 -0.224 3.737 3.960 0.002 0.000 0.231 274 G C -0.997 173.848 174.900 -0.091 0.000 0.984 274 G CA 0.196 45.272 45.100 -0.040 0.000 0.660 274 G HN 0.419 nan 8.290 nan 0.000 0.525 275 Y N 0.637 121.071 120.300 0.225 0.000 2.320 275 Y HA 0.573 5.124 4.550 0.002 0.000 0.334 275 Y C 1.088 177.174 175.900 0.310 0.000 1.055 275 Y CA 0.705 58.989 58.100 0.307 0.000 1.143 275 Y CB 1.829 40.563 38.460 0.457 0.000 1.193 275 Y HN 0.409 nan 8.280 nan 0.000 0.477 276 G N 2.402 111.362 108.800 0.267 0.000 2.772 276 G HA2 0.637 4.597 3.960 0.002 0.000 0.284 276 G HA3 0.637 4.597 3.960 0.002 0.000 0.284 276 G C -1.530 173.355 174.900 -0.025 0.000 1.217 276 G CA -0.846 44.329 45.100 0.125 0.000 0.831 276 G HN 0.661 nan 8.290 nan 0.000 0.523 277 I N -2.689 117.833 120.570 -0.081 0.000 2.769 277 I HA 0.825 4.996 4.170 0.002 0.000 0.298 277 I C -1.385 174.694 176.117 -0.062 0.000 1.128 277 I CA -0.971 60.267 61.300 -0.103 0.000 1.031 277 I CB 2.427 40.333 38.000 -0.157 0.000 1.235 277 I HN 0.498 nan 8.210 nan 0.000 0.423 278 Q N 4.082 123.850 119.800 -0.054 0.000 2.377 278 Q HA 0.566 4.907 4.340 0.002 0.000 0.279 278 Q C -1.357 174.633 176.000 -0.017 0.000 1.049 278 Q CA -0.855 54.930 55.803 -0.030 0.000 0.825 278 Q CB 3.561 32.283 28.738 -0.027 0.000 1.401 278 Q HN 0.637 nan 8.270 nan 0.000 0.404 279 I N 1.753 122.321 120.570 -0.004 0.000 2.471 279 I HA -0.014 4.157 4.170 0.002 0.000 0.286 279 I C 1.209 177.332 176.117 0.010 0.000 1.079 279 I CA 0.436 61.744 61.300 0.012 0.000 1.398 279 I CB 0.889 38.898 38.000 0.015 0.000 1.403 279 I HN 0.824 nan 8.210 nan 0.000 0.530 280 E N 4.849 125.059 120.200 0.016 0.000 2.140 280 E HA 0.001 4.352 4.350 0.002 0.000 0.191 280 E C 0.377 176.990 176.600 0.022 0.000 0.973 280 E CA 0.530 56.937 56.400 0.013 0.000 0.829 280 E CB 0.531 30.237 29.700 0.009 0.000 0.781 280 E HN 0.666 nan 8.360 nan 0.000 0.466 281 Q N 0.025 119.846 119.800 0.035 0.000 2.386 281 Q HA 0.339 4.680 4.340 0.002 0.000 0.274 281 Q C -1.746 174.289 176.000 0.058 0.000 1.011 281 Q CA -0.569 55.259 55.803 0.042 0.000 0.867 281 Q CB 1.385 30.148 28.738 0.041 0.000 1.409 281 Q HN 0.136 nan 8.270 nan 0.000 0.395 282 I N 3.451 124.055 120.570 0.056 0.000 2.354 282 I HA 0.432 4.603 4.170 0.002 0.000 0.286 282 I C -0.186 175.977 176.117 0.077 0.000 1.007 282 I CA -0.639 60.701 61.300 0.067 0.000 1.167 282 I CB 1.489 39.519 38.000 0.050 0.000 1.320 282 I HN 0.498 nan 8.210 nan 0.000 0.458 283 R N 7.037 127.598 120.500 0.102 0.000 2.308 283 R HA 0.608 4.949 4.340 0.002 0.000 0.305 283 R C -1.195 175.166 176.300 0.102 0.000 1.053 283 R CA -0.249 55.914 56.100 0.105 0.000 0.957 283 R CB 0.773 31.161 30.300 0.148 0.000 1.022 283 R HN 0.586 nan 8.270 nan 0.000 0.461 284 I N 6.237 126.843 120.570 0.061 0.000 2.411 284 I HA 0.218 4.388 4.170 0.002 0.000 0.284 284 I C -0.655 175.423 176.117 -0.065 0.000 1.012 284 I CA -0.488 60.827 61.300 0.025 0.000 1.119 284 I CB 1.737 39.748 38.000 0.017 0.000 1.261 284 I HN 0.447 nan 8.210 nan 0.000 0.448 285 L N 7.302 128.507 121.223 -0.030 0.000 2.270 285 L HA 0.390 4.731 4.340 0.002 0.000 0.286 285 L C 1.147 177.899 176.870 -0.197 0.000 1.059 285 L CA -0.440 54.368 54.840 -0.052 0.000 0.839 285 L CB 0.619 42.722 42.059 0.075 0.000 1.221 285 L HN 0.614 nan 8.230 nan 0.000 0.431 286 K N 0.968 121.130 120.400 -0.396 0.000 2.288 286 K HA -0.001 4.320 4.320 0.002 0.000 0.201 286 K C 0.592 177.115 176.600 -0.128 0.000 1.048 286 K CA 0.550 56.462 56.287 -0.625 0.000 0.956 286 K CB 0.152 32.327 32.500 -0.542 0.000 0.746 286 K HN 0.693 nan 8.250 nan 0.000 0.461 287 S N -0.148 115.510 115.700 -0.069 0.000 2.618 287 S HA 0.473 4.944 4.470 0.002 0.000 0.277 287 S C -3.067 171.435 174.600 -0.164 0.000 1.138 287 S CA -1.972 56.189 58.200 -0.065 0.000 0.844 287 S CB 2.059 65.214 63.200 -0.075 0.000 1.127 287 S HN -0.266 nan 8.310 nan 0.000 0.474 288 P HA 0.275 nan 4.420 nan 0.000 0.269 288 P C -0.943 176.216 177.300 -0.234 0.000 1.215 288 P CA -0.159 62.618 63.100 -0.537 0.000 0.780 288 P CB 0.264 31.620 31.700 -0.574 0.000 0.898 289 Q N 1.774 121.461 119.800 -0.188 0.000 2.288 289 Q HA 0.090 4.431 4.340 0.002 0.000 0.258 289 Q C -0.460 175.444 176.000 -0.160 0.000 0.957 289 Q CA 0.303 55.958 55.803 -0.246 0.000 0.919 289 Q CB 0.105 28.518 28.738 -0.542 0.000 1.185 289 Q HN 0.303 nan 8.270 nan 0.000 0.408 290 E N 2.406 122.526 120.200 -0.133 0.000 2.344 290 E HA 0.299 4.650 4.350 0.002 0.000 0.270 290 E C -0.630 175.935 176.600 -0.059 0.000 1.021 290 E CA -0.326 56.029 56.400 -0.076 0.000 0.887 290 E CB 0.805 30.469 29.700 -0.060 0.000 0.997 290 E HN 0.545 nan 8.360 nan 0.000 0.429 291 V N 0.010 119.914 119.914 -0.018 0.000 3.001 291 V HA 0.509 4.630 4.120 0.002 0.000 0.314 291 V C -0.369 175.733 176.094 0.015 0.000 1.099 291 V CA -1.265 61.042 62.300 0.012 0.000 0.989 291 V CB 1.803 33.655 31.823 0.049 0.000 1.040 291 V HN 0.478 nan 8.190 nan 0.000 0.434 292 K N 1.844 122.257 120.400 0.022 0.000 2.102 292 K HA 0.537 4.858 4.320 0.002 0.000 0.244 292 K C -2.609 174.003 176.600 0.020 0.000 1.021 292 K CA -1.612 54.686 56.287 0.018 0.000 0.913 292 K CB 0.328 32.839 32.500 0.020 0.000 1.062 292 K HN 0.547 nan 8.250 nan 0.000 0.485 293 P HA -0.014 nan 4.420 nan 0.000 0.266 293 P C 0.411 177.722 177.300 0.019 0.000 1.195 293 P CA 0.652 63.763 63.100 0.017 0.000 0.768 293 P CB 0.506 32.214 31.700 0.014 0.000 0.838 294 G N 0.980 109.793 108.800 0.022 0.000 2.184 294 G HA2 -0.287 3.674 3.960 0.002 0.000 0.264 294 G HA3 -0.287 3.674 3.960 0.002 0.000 0.264 294 G C 0.175 175.079 174.900 0.007 0.000 0.975 294 G CA 0.299 45.411 45.100 0.020 0.000 0.642 294 G HN 0.682 nan 8.290 nan 0.000 0.536 295 E N 0.777 120.985 120.200 0.013 0.000 2.242 295 E HA 0.622 4.973 4.350 0.002 0.000 0.275 295 E C 0.340 176.952 176.600 0.020 0.000 1.002 295 E CA -0.765 55.643 56.400 0.014 0.000 0.841 295 E CB 0.589 30.312 29.700 0.039 0.000 1.109 295 E HN 0.497 nan 8.360 nan 0.000 0.394 296 K N 2.660 123.070 120.400 0.016 0.000 2.444 296 K HA 0.466 4.787 4.320 0.002 0.000 0.252 296 K C -1.146 175.595 176.600 0.236 0.000 0.993 296 K CA -0.976 55.356 56.287 0.075 0.000 0.847 296 K CB 2.062 34.495 32.500 -0.111 0.000 1.340 296 K HN 0.535 nan 8.250 nan 0.000 0.446 297 H N 1.050 120.263 119.070 0.238 0.000 3.085 297 H HA 0.038 4.595 4.556 0.002 0.000 0.356 297 H C -0.288 175.231 175.328 0.318 0.000 1.178 297 H CA -0.623 55.568 56.048 0.239 0.000 1.214 297 H CB 1.253 31.082 29.762 0.112 0.000 1.881 297 H HN 0.815 nan 8.280 nan 0.000 0.538 298 Y N 3.235 123.521 120.300 -0.024 0.000 2.384 298 Y HA -0.124 4.426 4.550 0.001 0.000 0.289 298 Y C 1.134 177.180 175.900 0.243 0.000 1.152 298 Y CA 1.683 59.745 58.100 -0.063 0.000 1.258 298 Y CB -0.337 38.027 38.460 -0.160 0.000 0.979 298 Y HN 0.368 nan 8.280 nan 0.000 0.549 299 N N 0.943 119.609 118.700 -0.056 0.000 2.235 299 N HA 0.082 4.823 4.740 0.002 0.000 0.209 299 N C 0.214 175.893 175.510 0.282 0.000 1.122 299 N CA -0.112 52.991 53.050 0.088 0.000 0.845 299 N CB -0.238 38.156 38.487 -0.156 0.000 1.004 299 N HN 0.571 nan 8.380 nan 0.000 0.499 300 M N -1.567 118.242 119.600 0.348 0.000 2.207 300 M HA 0.334 4.815 4.480 0.002 0.000 0.311 300 M C 1.178 177.661 176.300 0.306 0.000 1.127 300 M CA 0.056 55.501 55.300 0.242 0.000 1.181 300 M CB 0.887 33.642 32.600 0.258 0.000 1.409 300 M HN -0.069 nan 8.290 nan 0.000 0.461 301 A N 1.407 124.305 122.820 0.130 0.000 1.877 301 A HA -0.003 4.318 4.320 0.002 0.000 0.216 301 A C 0.966 178.692 177.584 0.236 0.000 1.186 301 A CA 1.189 53.315 52.037 0.147 0.000 0.620 301 A CB -0.345 18.672 19.000 0.029 0.000 0.822 301 A HN 0.780 nan 8.150 nan 0.000 0.443 302 K N 0.950 121.447 120.400 0.163 0.000 2.154 302 K HA 0.452 4.773 4.320 0.002 0.000 0.264 302 K C -0.042 176.603 176.600 0.075 0.000 1.008 302 K CA -0.125 56.225 56.287 0.104 0.000 0.937 302 K CB 0.745 33.267 32.500 0.038 0.000 1.002 302 K HN 0.206 nan 8.250 nan 0.000 0.469 303 S N 0.689 116.372 115.700 -0.028 0.000 2.617 303 S HA 0.357 4.828 4.470 0.002 0.000 0.269 303 S C -0.838 173.467 174.600 -0.492 0.000 1.292 303 S CA -0.436 57.617 58.200 -0.246 0.000 1.010 303 S CB 0.328 63.490 63.200 -0.064 0.000 0.944 303 S HN 0.491 nan 8.310 nan 0.000 0.536 304 Y N 2.630 122.242 120.300 -1.147 0.000 2.470 304 Y HA 0.422 4.974 4.550 0.004 0.000 0.341 304 Y C -2.354 173.239 175.900 -0.512 0.000 1.021 304 Y CA -1.974 55.571 58.100 -0.924 0.000 1.025 304 Y CB 2.130 39.725 38.460 -1.443 0.000 1.266 304 Y HN 0.398 nan 8.280 nan 0.000 0.448 305 P HA 0.018 nan 4.420 nan 0.000 0.245 305 P C -0.485 176.450 177.300 -0.608 0.000 1.203 305 P CA 0.700 63.054 63.100 -1.245 0.000 0.792 305 P CB 0.505 31.651 31.700 -0.923 0.000 0.997 306 N N 1.299 119.788 118.700 -0.351 0.000 2.511 306 N HA 0.033 4.774 4.740 0.002 0.000 0.249 306 N C 0.967 176.383 175.510 -0.157 0.000 0.971 306 N CA -0.294 52.630 53.050 -0.210 0.000 0.938 306 N CB 0.932 39.336 38.487 -0.138 0.000 1.131 306 N HN 0.051 nan 8.380 nan 0.000 0.505 307 E N 2.057 122.177 120.200 -0.134 0.000 2.409 307 E HA -0.092 4.259 4.350 0.002 0.000 0.198 307 E C -0.029 176.542 176.600 -0.048 0.000 1.024 307 E CA 0.898 57.248 56.400 -0.083 0.000 0.861 307 E CB 0.151 29.816 29.700 -0.058 0.000 0.788 307 E HN 0.469 nan 8.360 nan 0.000 0.521 308 E N 1.030 121.199 120.200 -0.052 0.000 2.358 308 E HA 0.019 4.370 4.350 0.002 0.000 0.195 308 E C 0.292 176.875 176.600 -0.029 0.000 1.010 308 E CA 0.503 56.883 56.400 -0.033 0.000 0.856 308 E CB 0.151 29.831 29.700 -0.034 0.000 0.795 308 E HN 0.157 nan 8.360 nan 0.000 0.504 309 K N 1.108 121.486 120.400 -0.037 0.000 2.098 309 K HA 0.051 4.372 4.320 0.002 0.000 0.257 309 K C 0.706 177.293 176.600 -0.021 0.000 0.999 309 K CA -0.158 56.112 56.287 -0.028 0.000 0.924 309 K CB 0.949 33.435 32.500 -0.022 0.000 1.028 309 K HN -0.145 nan 8.250 nan 0.000 0.466 310 D N 0.171 120.550 120.400 -0.034 0.000 2.178 310 D HA -0.052 4.589 4.640 0.002 0.000 0.202 310 D C -0.118 176.164 176.300 -0.031 0.000 0.974 310 D CA 0.872 54.842 54.000 -0.049 0.000 0.841 310 D CB 0.407 41.144 40.800 -0.105 0.000 0.953 310 D HN 0.557 nan 8.370 nan 0.000 0.478 311 A N -1.262 121.553 122.820 -0.007 0.000 2.430 311 A HA 0.544 4.865 4.320 0.002 0.000 0.300 311 A C -1.185 176.549 177.584 0.250 0.000 1.124 311 A CA -0.802 51.280 52.037 0.075 0.000 0.766 311 A CB 0.408 19.345 19.000 -0.106 0.000 1.328 311 A HN 0.175 nan 8.150 nan 0.000 0.424 312 W N 0.202 121.613 121.300 0.185 0.000 2.049 312 W HA 0.368 5.029 4.660 0.001 0.000 0.356 312 W C 0.488 177.156 176.519 0.249 0.000 1.323 312 W CA 0.999 58.486 57.345 0.237 0.000 1.336 312 W CB 0.367 30.005 29.460 0.297 0.000 1.176 312 W HN 0.775 nan 8.180 nan 0.000 0.623 313 D N 0.474 121.135 120.400 0.434 0.000 2.383 313 D HA 0.003 4.644 4.640 0.002 0.000 0.252 313 D C 0.896 177.337 176.300 0.235 0.000 1.166 313 D CA 0.027 54.182 54.000 0.258 0.000 0.879 313 D CB 1.371 42.279 40.800 0.181 0.000 1.164 313 D HN 0.192 nan 8.370 nan 0.000 0.462 314 V N 4.676 124.564 119.914 -0.042 0.000 2.332 314 V HA -0.232 3.889 4.120 0.002 0.000 0.248 314 V C 2.172 178.133 176.094 -0.223 0.000 1.055 314 V CA 2.252 64.306 62.300 -0.411 0.000 1.038 314 V CB -0.464 30.790 31.823 -0.948 0.000 0.651 314 V HN 0.746 nan 8.190 nan 0.000 0.450 315 K N -0.995 119.337 120.400 -0.113 0.000 2.057 315 K HA -0.152 4.169 4.320 0.002 0.000 0.206 315 K C 2.176 178.787 176.600 0.018 0.000 1.050 315 K CA 1.999 58.242 56.287 -0.073 0.000 0.935 315 K CB -0.235 32.245 32.500 -0.034 0.000 0.715 315 K HN 0.472 nan 8.250 nan 0.000 0.439 316 M N 0.535 120.219 119.600 0.140 0.000 2.159 316 M HA -0.156 4.325 4.480 0.002 0.000 0.263 316 M C 2.109 178.540 176.300 0.219 0.000 1.063 316 M CA 0.924 56.390 55.300 0.275 0.000 1.110 316 M CB -0.177 32.720 32.600 0.495 0.000 1.374 316 M HN 0.199 nan 8.290 nan 0.000 0.411 317 L N 0.465 121.746 121.223 0.096 0.000 2.056 317 L HA -0.148 4.193 4.340 0.002 0.000 0.207 317 L C 2.135 178.848 176.870 -0.262 0.000 1.078 317 L CA 1.586 56.191 54.840 -0.392 0.000 0.749 317 L CB -0.778 41.047 42.059 -0.391 0.000 0.901 317 L HN 0.204 nan 8.230 nan 0.000 0.433 318 L N -0.204 120.911 121.223 -0.180 0.000 2.046 318 L HA -0.208 4.133 4.340 0.002 0.000 0.208 318 L C 2.371 179.241 176.870 -0.001 0.000 1.077 318 L CA 1.849 56.598 54.840 -0.153 0.000 0.747 318 L CB -0.750 41.126 42.059 -0.305 0.000 0.896 318 L HN 0.431 nan 8.230 nan 0.000 0.432 319 E N -1.128 119.095 120.200 0.039 0.000 2.077 319 E HA -0.290 4.061 4.350 0.002 0.000 0.193 319 E C 2.127 178.779 176.600 0.086 0.000 0.989 319 E CA 1.224 57.691 56.400 0.112 0.000 0.800 319 E CB -0.165 29.597 29.700 0.103 0.000 0.746 319 E HN 0.498 nan 8.360 nan 0.000 0.452 320 Q N 0.517 120.336 119.800 0.032 0.000 2.046 320 Q HA -0.183 4.158 4.340 0.002 0.000 0.200 320 Q C 1.833 177.864 176.000 0.051 0.000 0.975 320 Q CA 1.341 57.168 55.803 0.039 0.000 0.836 320 Q CB -0.411 28.295 28.738 -0.053 0.000 0.896 320 Q HN 0.289 nan 8.270 nan 0.000 0.428 321 F N 0.396 120.195 119.950 -0.252 0.000 2.065 321 F HA -0.233 4.295 4.527 0.001 0.000 0.298 321 F C 2.112 177.737 175.800 -0.291 0.000 1.112 321 F CA 2.053 59.742 58.000 -0.518 0.000 1.212 321 F CB -0.800 37.835 39.000 -0.608 0.000 0.975 321 F HN 0.049 nan 8.300 nan 0.000 0.476 322 S N 0.332 115.892 115.700 -0.232 0.000 2.383 322 S HA -0.230 4.241 4.470 0.002 0.000 0.229 322 S C 1.852 176.362 174.600 -0.150 0.000 1.030 322 S CA 1.455 59.524 58.200 -0.218 0.000 1.002 322 S CB -1.003 62.229 63.200 0.054 0.000 0.829 322 S HN 0.551 nan 8.310 nan 0.000 0.467 323 F N 2.753 122.608 119.950 -0.159 0.000 2.084 323 F HA -0.140 4.389 4.527 0.003 0.000 0.296 323 F C 1.925 177.655 175.800 -0.116 0.000 1.111 323 F CA 1.598 59.529 58.000 -0.115 0.000 1.224 323 F CB -0.334 38.625 39.000 -0.068 0.000 0.991 323 F HN 0.073 nan 8.300 nan 0.000 0.471 324 D N 0.279 120.686 120.400 0.012 0.000 2.178 324 D HA -0.137 4.504 4.640 0.002 0.000 0.202 324 D C 1.897 178.116 176.300 -0.136 0.000 0.974 324 D CA 1.226 55.206 54.000 -0.032 0.000 0.841 324 D CB -0.183 40.662 40.800 0.074 0.000 0.953 324 D HN 0.350 nan 8.370 nan 0.000 0.478 325 I N 0.286 120.662 120.570 -0.324 0.000 3.875 325 I HA 0.121 4.292 4.170 0.002 0.000 0.329 325 I C 1.838 177.813 176.117 -0.236 0.000 1.295 325 I CA -0.089 61.005 61.300 -0.344 0.000 1.129 325 I CB -0.045 37.472 38.000 -0.804 0.000 1.008 325 I HN -0.183 nan 8.210 nan 0.000 0.413 326 A N 0.477 123.177 122.820 -0.199 0.000 1.884 326 A HA -0.313 4.008 4.320 0.002 0.000 0.219 326 A C 2.246 179.881 177.584 0.085 0.000 1.197 326 A CA 2.307 54.338 52.037 -0.011 0.000 0.637 326 A CB -0.683 18.243 19.000 -0.123 0.000 0.827 326 A HN 0.517 nan 8.150 nan 0.000 0.450 327 E N -0.071 120.125 120.200 -0.006 0.000 2.077 327 E HA -0.203 4.148 4.350 0.002 0.000 0.193 327 E C 1.765 178.330 176.600 -0.058 0.000 0.989 327 E CA 1.892 58.287 56.400 -0.010 0.000 0.800 327 E CB -0.246 29.442 29.700 -0.021 0.000 0.746 327 E HN 0.690 nan 8.360 nan 0.000 0.452 328 E N 0.036 120.200 120.200 -0.059 0.000 2.072 328 E HA -0.035 4.316 4.350 0.002 0.000 0.190 328 E C 1.965 178.509 176.600 -0.092 0.000 0.982 328 E CA 1.200 57.563 56.400 -0.061 0.000 0.803 328 E CB -0.334 29.346 29.700 -0.034 0.000 0.755 328 E HN 0.395 nan 8.360 nan 0.000 0.453 329 A N 1.059 123.813 122.820 -0.111 0.000 1.972 329 A HA -0.200 4.121 4.320 0.002 0.000 0.219 329 A C 2.259 179.701 177.584 -0.236 0.000 1.169 329 A CA 1.766 53.731 52.037 -0.120 0.000 0.635 329 A CB -0.831 18.128 19.000 -0.069 0.000 0.810 329 A HN 0.326 nan 8.150 nan 0.000 0.446 330 S N -0.349 115.101 115.700 -0.417 0.000 2.469 330 S HA -0.104 4.367 4.470 0.002 0.000 0.238 330 S C 1.413 175.806 174.600 -0.344 0.000 0.998 330 S CA 1.474 59.256 58.200 -0.698 0.000 0.957 330 S CB -0.278 62.419 63.200 -0.839 0.000 0.764 330 S HN 0.624 nan 8.310 nan 0.000 0.514 331 K N 0.859 121.136 120.400 -0.204 0.000 2.358 331 K HA 0.285 4.606 4.320 0.002 0.000 0.197 331 K C 0.070 176.621 176.600 -0.082 0.000 1.025 331 K CA 0.110 56.324 56.287 -0.122 0.000 1.104 331 K CB 1.031 33.480 32.500 -0.084 0.000 0.855 331 K HN 0.498 nan 8.250 nan 0.000 0.531 332 V N -3.964 115.900 119.914 -0.083 0.000 3.102 332 V HA 0.228 4.349 4.120 0.002 0.000 0.312 332 V C 1.115 177.185 176.094 -0.040 0.000 1.135 332 V CA -1.295 60.978 62.300 -0.045 0.000 1.022 332 V CB 1.256 33.066 31.823 -0.021 0.000 1.056 332 V HN 0.120 nan 8.190 nan 0.000 0.436 333 c N 1.721 120.305 118.600 -0.026 0.000 2.453 333 c HA 0.309 4.880 4.570 0.002 0.000 0.277 333 c C 0.672 174.751 174.090 -0.017 0.000 1.262 333 c CA 0.891 57.209 56.329 -0.019 0.000 1.718 333 c CB -1.291 41.179 42.510 -0.066 0.000 2.031 333 c HN 0.699 nan 8.230 nan 0.000 0.480 334 L N -0.140 121.082 121.223 -0.001 0.000 2.424 334 L HA 0.652 4.993 4.340 0.002 0.000 0.258 334 L C -0.593 176.329 176.870 0.087 0.000 0.995 334 L CA -0.386 54.484 54.840 0.050 0.000 0.821 334 L CB 1.853 43.955 42.059 0.072 0.000 1.383 334 L HN 0.180 nan 8.230 nan 0.000 0.410 335 A N 0.477 123.376 122.820 0.132 0.000 2.355 335 A HA 0.743 5.064 4.320 0.002 0.000 0.317 335 A C -1.658 176.111 177.584 0.309 0.000 1.094 335 A CA -0.323 51.831 52.037 0.193 0.000 0.764 335 A CB 1.096 20.157 19.000 0.101 0.000 1.230 335 A HN 0.798 nan 8.150 nan 0.000 0.448 336 H N 1.070 120.252 119.070 0.186 0.000 2.667 336 H HA 0.568 5.125 4.556 0.002 0.000 0.353 336 H C -1.357 173.838 175.328 -0.222 0.000 1.072 336 H CA -0.488 55.550 56.048 -0.016 0.000 1.214 336 H CB 1.428 31.154 29.762 -0.060 0.000 1.600 336 H HN 0.656 nan 8.280 nan 0.000 0.527 337 L N 5.440 126.079 121.223 -0.973 0.000 2.275 337 L HA 0.439 4.779 4.340 0.002 0.000 0.288 337 L C -1.647 174.779 176.870 -0.740 0.000 1.046 337 L CA 0.008 54.252 54.840 -0.993 0.000 0.805 337 L CB -0.088 40.966 42.059 -1.676 0.000 1.193 337 L HN 0.518 nan 8.230 nan 0.000 0.426 338 F N 3.879 123.666 119.950 -0.270 0.000 2.426 338 F HA 0.632 5.160 4.527 0.002 0.000 0.348 338 F C 0.624 176.373 175.800 -0.084 0.000 1.124 338 F CA -0.211 57.661 58.000 -0.213 0.000 1.008 338 F CB 1.994 40.645 39.000 -0.582 0.000 1.139 338 F HN 0.565 nan 8.300 nan 0.000 0.452 339 T N 2.016 116.722 114.554 0.254 0.000 2.831 339 T HA 0.470 4.821 4.350 0.002 0.000 0.287 339 T C -2.068 172.875 174.700 0.404 0.000 1.070 339 T CA -0.464 61.814 62.100 0.297 0.000 1.010 339 T CB 1.109 70.030 68.868 0.088 0.000 1.264 339 T HN 0.416 nan 8.240 nan 0.000 0.532 340 Y N 2.478 122.836 120.300 0.097 0.000 2.609 340 Y HA 0.450 5.002 4.550 0.003 0.000 0.350 340 Y C -0.754 175.060 175.900 -0.143 0.000 1.050 340 Y CA -0.481 57.613 58.100 -0.010 0.000 1.290 340 Y CB 0.335 38.801 38.460 0.011 0.000 1.094 340 Y HN 0.670 nan 8.280 nan 0.000 0.583 341 Q N 1.562 121.080 119.800 -0.470 0.000 2.377 341 Q HA 0.336 4.677 4.340 0.002 0.000 0.279 341 Q C -1.806 173.751 176.000 -0.738 0.000 1.049 341 Q CA -1.118 54.363 55.803 -0.536 0.000 0.825 341 Q CB 2.252 30.751 28.738 -0.398 0.000 1.401 341 Q HN 0.287 nan 8.270 nan 0.000 0.404 342 D N 2.239 122.320 120.400 -0.531 0.000 2.483 342 D HA 0.245 4.886 4.640 0.002 0.000 0.220 342 D C -0.921 175.189 176.300 -0.318 0.000 1.173 342 D CA -0.248 53.491 54.000 -0.434 0.000 0.964 342 D CB -0.118 40.492 40.800 -0.317 0.000 1.046 342 D HN 0.265 nan 8.370 nan 0.000 0.517 343 F N 1.507 121.374 119.950 -0.139 0.000 2.563 343 F HA 0.044 4.571 4.527 0.000 0.000 0.363 343 F C 1.534 177.248 175.800 -0.143 0.000 1.123 343 F CA -0.150 57.792 58.000 -0.097 0.000 1.307 343 F CB 0.253 39.209 39.000 -0.073 0.000 1.115 343 F HN 0.159 nan 8.300 nan 0.000 0.592 344 D N 2.787 123.260 120.400 0.121 0.000 2.423 344 D HA 0.078 4.719 4.640 0.002 0.000 0.238 344 D C 0.789 177.081 176.300 -0.012 0.000 1.142 344 D CA 0.545 54.552 54.000 0.013 0.000 0.884 344 D CB 0.337 41.156 40.800 0.030 0.000 1.199 344 D HN 0.541 nan 8.370 nan 0.000 0.438 345 M N 0.880 120.455 119.600 -0.042 0.000 2.576 345 M HA -0.270 4.211 4.480 0.002 0.000 0.200 345 M C 0.972 177.278 176.300 0.010 0.000 0.487 345 M CA 0.805 56.111 55.300 0.010 0.000 0.553 345 M CB -1.935 30.687 32.600 0.036 0.000 2.042 345 M HN 0.767 nan 8.290 nan 0.000 0.758 346 G N -1.154 107.550 108.800 -0.159 0.000 2.179 346 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 346 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 346 G C 0.075 174.982 174.900 0.012 0.000 0.977 346 G CA 0.475 45.535 45.100 -0.067 0.000 0.641 346 G HN 0.528 nan 8.290 nan 0.000 0.533 347 T N 0.565 115.133 114.554 0.024 0.000 2.928 347 T HA 0.438 4.789 4.350 0.002 0.000 0.305 347 T C 1.694 176.487 174.700 0.155 0.000 1.035 347 T CA 0.645 62.774 62.100 0.048 0.000 1.145 347 T CB 1.192 70.044 68.868 -0.028 0.000 0.963 347 T HN 0.257 nan 8.240 nan 0.000 0.545 348 L N 1.703 122.996 121.223 0.116 0.000 2.717 348 L HA 0.440 4.781 4.340 0.002 0.000 0.239 348 L C 1.250 178.229 176.870 0.181 0.000 1.086 348 L CA -0.054 54.891 54.840 0.175 0.000 0.897 348 L CB 0.387 42.511 42.059 0.107 0.000 1.214 348 L HN 0.800 nan 8.230 nan 0.000 0.508 349 G N -0.408 108.425 108.800 0.056 0.000 2.550 349 G HA2 0.581 4.542 3.960 0.002 0.000 0.293 349 G HA3 0.581 4.542 3.960 0.002 0.000 0.293 349 G C -2.432 172.418 174.900 -0.084 0.000 1.402 349 G CA -0.311 44.793 45.100 0.007 0.000 0.784 349 G HN -0.204 nan 8.290 nan 0.000 0.482 350 L N -0.757 120.397 121.223 -0.115 0.000 2.653 350 L HA 0.906 5.247 4.340 0.002 0.000 0.257 350 L C -0.691 176.067 176.870 -0.188 0.000 0.969 350 L CA 0.164 54.903 54.840 -0.169 0.000 0.869 350 L CB 1.925 43.801 42.059 -0.304 0.000 1.439 350 L HN 1.882 nan 8.230 nan 0.000 0.414 351 A N 1.662 124.349 122.820 -0.223 0.000 2.608 351 A HA 0.745 5.066 4.320 0.002 0.000 0.292 351 A C -2.173 175.232 177.584 -0.299 0.000 1.066 351 A CA -0.469 51.440 52.037 -0.214 0.000 0.676 351 A CB 0.913 19.962 19.000 0.082 0.000 1.277 351 A HN 0.480 nan 8.150 nan 0.000 0.413 352 Y N 0.529 120.816 120.300 -0.022 0.000 2.335 352 Y HA 0.628 5.179 4.550 0.001 0.000 0.323 352 Y C 1.141 177.034 175.900 -0.012 0.000 1.224 352 Y CA 0.397 58.467 58.100 -0.051 0.000 1.241 352 Y CB 1.509 39.941 38.460 -0.048 0.000 1.235 352 Y HN 1.883 nan 8.280 nan 0.000 0.492 353 G N -0.142 108.747 108.800 0.147 0.000 2.619 353 G HA2 0.369 4.330 3.960 0.002 0.000 0.686 353 G HA3 0.369 4.330 3.960 0.002 0.000 0.686 353 G C 0.244 175.190 174.900 0.076 0.000 1.256 353 G CA -0.236 44.920 45.100 0.093 0.000 0.826 353 G HN 1.510 nan 8.290 nan 0.000 0.619 354 G N -1.239 107.609 108.800 0.079 0.000 2.390 354 G HA2 0.134 4.095 3.960 0.002 0.000 0.299 354 G HA3 0.134 4.095 3.960 0.002 0.000 0.299 354 G C 0.542 175.458 174.900 0.026 0.000 1.002 354 G CA 1.657 46.821 45.100 0.106 0.000 0.979 354 G HN 2.085 nan 8.290 nan 0.000 0.513 355 S N 0.375 116.054 115.700 -0.035 0.000 2.482 355 S HA 0.775 5.246 4.470 0.002 0.000 0.303 355 S C -1.090 173.482 174.600 -0.047 0.000 1.091 355 S CA -0.741 57.406 58.200 -0.088 0.000 1.057 355 S CB 1.633 64.780 63.200 -0.089 0.000 1.031 355 S HN 0.443 nan 8.310 nan 0.000 0.485 362 G N -2.420 106.349 108.800 -0.053 0.000 2.331 362 G HA2 0.657 4.618 3.960 0.002 0.000 0.479 362 G HA3 0.657 4.618 3.960 0.002 0.000 0.479 362 G C 0.733 175.656 174.900 0.039 0.000 1.262 362 G CA 1.551 46.639 45.100 -0.021 0.000 1.029 362 G HN 3.153 nan 8.290 nan 0.000 0.487 363 G N -2.458 106.393 108.800 0.086 0.000 2.428 363 G HA2 0.440 4.401 3.960 0.002 0.000 0.202 363 G HA3 0.440 4.401 3.960 0.002 0.000 0.202 363 G C 0.662 175.565 174.900 0.005 0.000 1.247 363 G CA 1.055 46.191 45.100 0.060 0.000 1.020 363 G HN 2.502 nan 8.290 nan 0.000 0.529 364 V N -2.066 117.799 119.914 -0.082 0.000 2.720 364 V HA 0.349 4.470 4.120 0.002 0.000 0.307 364 V C 1.240 177.313 176.094 -0.035 0.000 1.071 364 V CA 0.039 62.275 62.300 -0.106 0.000 1.199 364 V CB -0.621 31.054 31.823 -0.246 0.000 0.900 364 V HN 2.499 nan 8.190 nan 0.000 0.494 365 c N 4.544 123.143 118.600 -0.001 0.000 0.326 365 c HA -0.057 4.514 4.570 0.002 0.000 0.051 365 c C -1.672 172.415 174.090 -0.005 0.000 0.198 365 c CA -0.480 55.849 56.329 0.000 0.000 0.847 365 c CB -1.723 40.781 42.510 -0.009 0.000 3.166 365 c HN 1.143 nan 8.230 nan 0.000 1.095 366 P HA 0.268 nan 4.420 nan 0.000 0.267 366 P C -0.708 176.642 177.300 0.084 0.000 1.205 366 P CA 0.606 63.708 63.100 0.003 0.000 0.765 366 P CB 0.662 32.227 31.700 -0.226 0.000 0.828 367 K N 2.809 123.307 120.400 0.163 0.000 2.413 367 K HA 0.576 4.897 4.320 0.002 0.000 0.257 367 K C -0.461 176.258 176.600 0.198 0.000 0.946 367 K CA -0.826 55.546 56.287 0.142 0.000 0.823 367 K CB 1.454 33.985 32.500 0.051 0.000 1.109 367 K HN 0.470 nan 8.250 nan 0.000 0.427 368 A N 3.522 126.458 122.820 0.193 0.000 2.445 368 A HA 0.176 4.497 4.320 0.002 0.000 0.242 368 A C -1.279 176.308 177.584 0.005 0.000 1.075 368 A CA 0.060 52.096 52.037 -0.002 0.000 0.777 368 A CB 0.013 19.024 19.000 0.018 0.000 1.013 368 A HN 0.772 nan 8.150 nan 0.000 0.493 369 Y N 1.410 121.583 120.300 -0.211 0.000 2.332 369 Y HA 0.438 4.989 4.550 0.002 0.000 0.325 369 Y C -1.268 174.564 175.900 -0.113 0.000 1.054 369 Y CA -0.876 57.140 58.100 -0.141 0.000 1.119 369 Y CB 1.125 39.473 38.460 -0.188 0.000 1.168 369 Y HN 0.713 nan 8.280 nan 0.000 0.439 370 Y N 5.335 125.193 120.300 -0.737 0.000 2.436 370 Y HA 0.355 4.906 4.550 0.002 0.000 0.343 370 Y C 0.047 175.535 175.900 -0.687 0.000 1.008 370 Y CA 0.141 57.918 58.100 -0.538 0.000 1.241 370 Y CB 0.922 39.169 38.460 -0.356 0.000 1.153 370 Y HN 0.599 nan 8.280 nan 0.000 0.521 371 S N 8.801 123.955 115.700 -0.909 0.000 2.400 371 S HA 0.273 4.744 4.470 0.002 0.000 0.295 371 S C -1.698 172.494 174.600 -0.681 0.000 1.113 371 S CA -1.572 56.314 58.200 -0.522 0.000 1.064 371 S CB 0.669 63.786 63.200 -0.138 0.000 0.990 371 S HN 0.657 nan 8.310 nan 0.000 0.502 372 P HA -0.107 nan 4.420 nan 0.000 0.216 372 P C 1.434 178.660 177.300 -0.123 0.000 1.150 372 P CA 0.714 63.716 63.100 -0.163 0.000 0.837 372 P CB 0.108 31.797 31.700 -0.018 0.000 0.786 373 V N -0.233 119.618 119.914 -0.105 0.000 2.323 373 V HA -0.103 4.018 4.120 0.002 0.000 0.244 373 V C 2.527 178.545 176.094 -0.126 0.000 1.041 373 V CA 2.491 64.737 62.300 -0.089 0.000 1.025 373 V CB -1.760 30.020 31.823 -0.073 0.000 0.656 373 V HN 0.165 nan 8.190 nan 0.000 0.451 374 G N -1.632 107.082 108.800 -0.144 0.000 2.572 374 G HA2 -0.107 3.854 3.960 0.002 0.000 0.216 374 G HA3 -0.107 3.854 3.960 0.002 0.000 0.216 374 G C 0.940 175.876 174.900 0.061 0.000 1.133 374 G CA 0.382 45.456 45.100 -0.044 0.000 0.791 374 G HN 0.376 nan 8.290 nan 0.000 0.538 375 K N -0.783 119.529 120.400 -0.146 0.000 3.281 375 K HA -0.179 4.142 4.320 0.002 0.000 0.295 375 K C 0.305 176.894 176.600 -0.018 0.000 1.233 375 K CA 1.664 57.905 56.287 -0.075 0.000 0.866 375 K CB -1.701 30.840 32.500 0.067 0.000 1.265 375 K HN 0.786 nan 8.250 nan 0.000 0.482 376 K N -1.277 118.993 120.400 -0.217 0.000 2.571 376 K HA 0.367 4.688 4.320 0.002 0.000 0.289 376 K C -0.939 175.552 176.600 -0.181 0.000 1.028 376 K CA -1.043 55.217 56.287 -0.045 0.000 0.895 376 K CB 0.902 33.372 32.500 -0.051 0.000 1.534 376 K HN -0.196 nan 8.250 nan 0.000 0.421 377 N N 1.268 119.916 118.700 -0.086 0.000 2.520 377 N HA 0.331 5.072 4.740 0.002 0.000 0.273 377 N C -0.179 175.060 175.510 -0.452 0.000 1.155 377 N CA -0.246 52.658 53.050 -0.243 0.000 0.967 377 N CB 0.619 38.959 38.487 -0.246 0.000 1.092 377 N HN 0.584 nan 8.380 nan 0.000 0.457 378 I N -1.397 118.885 120.570 -0.479 0.000 3.067 378 I HA 0.590 4.761 4.170 0.002 0.000 0.312 378 I C -1.187 174.497 176.117 -0.722 0.000 1.073 378 I CA -0.965 60.047 61.300 -0.480 0.000 1.016 378 I CB 1.490 39.407 38.000 -0.138 0.000 1.227 378 I HN 0.223 nan 8.210 nan 0.000 0.456 379 Y N 1.932 122.198 120.300 -0.056 0.000 2.446 379 Y HA 0.535 5.086 4.550 0.002 0.000 0.345 379 Y C 0.236 176.092 175.900 -0.073 0.000 0.984 379 Y CA -0.823 57.244 58.100 -0.055 0.000 1.058 379 Y CB 1.940 40.365 38.460 -0.058 0.000 1.220 379 Y HN 0.377 nan 8.280 nan 0.000 0.455 380 L N 2.784 124.020 121.223 0.021 0.000 2.728 380 L HA 0.140 4.481 4.340 0.002 0.000 0.235 380 L C 0.380 177.317 176.870 0.113 0.000 1.197 380 L CA -0.108 54.669 54.840 -0.105 0.000 0.992 380 L CB -0.436 41.416 42.059 -0.346 0.000 1.263 380 L HN 0.614 nan 8.230 nan 0.000 0.484 381 N N 0.203 118.983 118.700 0.133 0.000 3.209 381 N HA 0.059 4.800 4.740 0.002 0.000 0.309 381 N C -0.313 175.288 175.510 0.152 0.000 1.384 381 N CA -0.107 53.015 53.050 0.120 0.000 1.173 381 N CB 0.257 38.781 38.487 0.063 0.000 1.460 381 N HN 0.215 nan 8.380 nan 0.000 0.534 382 S N -1.878 113.960 115.700 0.230 0.000 2.618 382 S HA 0.954 5.425 4.470 0.002 0.000 0.277 382 S C -0.216 174.445 174.600 0.101 0.000 1.138 382 S CA -0.617 57.705 58.200 0.204 0.000 0.844 382 S CB 2.182 65.514 63.200 0.220 0.000 1.127 382 S HN 0.511 nan 8.310 nan 0.000 0.474 383 G N -0.313 108.476 108.800 -0.019 0.000 2.559 383 G HA2 0.658 4.619 3.960 0.002 0.000 0.291 383 G HA3 0.658 4.619 3.960 0.002 0.000 0.291 383 G C -1.914 172.485 174.900 -0.836 0.000 1.424 383 G CA -0.395 44.559 45.100 -0.244 0.000 0.786 383 G HN 1.604 nan 8.290 nan 0.000 0.485 384 L N -2.749 117.984 121.223 -0.817 0.000 2.465 384 L HA 0.976 5.317 4.340 0.002 0.000 0.257 384 L C -0.612 176.005 176.870 -0.422 0.000 0.988 384 L CA -0.754 53.533 54.840 -0.922 0.000 0.827 384 L CB 1.863 43.564 42.059 -0.597 0.000 1.397 384 L HN 0.513 nan 8.230 nan 0.000 0.410 385 T N 0.744 115.101 114.554 -0.329 0.000 2.886 385 T HA 0.655 5.006 4.350 0.002 0.000 0.292 385 T C -0.944 173.817 174.700 0.102 0.000 1.012 385 T CA -0.528 61.571 62.100 -0.002 0.000 0.982 385 T CB 1.674 70.566 68.868 0.039 0.000 1.018 385 T HN 0.852 nan 8.240 nan 0.000 0.451 386 S N 0.998 116.828 115.700 0.217 0.000 2.501 386 S HA 0.530 5.001 4.470 0.002 0.000 0.301 386 S C 0.948 175.659 174.600 0.185 0.000 1.096 386 S CA -0.543 57.757 58.200 0.166 0.000 1.063 386 S CB 0.919 64.098 63.200 -0.035 0.000 1.042 386 S HN 0.831 nan 8.310 nan 0.000 0.494 387 T N 0.899 115.590 114.554 0.229 0.000 3.186 387 T HA 0.358 4.709 4.350 0.002 0.000 0.257 387 T C 0.144 174.867 174.700 0.038 0.000 1.029 387 T CA -0.325 61.918 62.100 0.239 0.000 0.916 387 T CB -0.275 68.814 68.868 0.368 0.000 1.041 387 T HN 0.483 nan 8.240 nan 0.000 0.562 388 K N 1.279 121.505 120.400 -0.290 0.000 2.292 388 K HA 0.560 4.881 4.320 0.002 0.000 0.257 388 K C -1.635 174.777 176.600 -0.314 0.000 0.940 388 K CA -0.716 55.233 56.287 -0.564 0.000 0.811 388 K CB 1.067 32.760 32.500 -1.345 0.000 1.120 388 K HN 0.090 nan 8.250 nan 0.000 0.428 389 N N 2.592 121.179 118.700 -0.187 0.000 2.455 389 N HA 0.212 4.953 4.740 0.002 0.000 0.285 389 N C -1.729 173.768 175.510 -0.022 0.000 1.080 389 N CA -0.228 52.738 53.050 -0.141 0.000 0.932 389 N CB 0.496 38.983 38.487 -0.001 0.000 1.610 389 N HN 0.612 nan 8.380 nan 0.000 0.493 390 Y N 1.629 121.888 120.300 -0.068 0.000 3.168 390 Y HA -0.188 4.362 4.550 -0.000 0.000 0.207 390 Y C 1.449 177.314 175.900 -0.058 0.000 1.280 390 Y CA 1.462 59.533 58.100 -0.049 0.000 1.235 390 Y CB -1.608 36.838 38.460 -0.024 0.000 1.370 390 Y HN 0.919 nan 8.280 nan 0.000 0.537 391 G N -0.255 108.535 108.800 -0.017 0.000 2.168 391 G HA2 -0.327 3.633 3.960 0.002 0.000 0.257 391 G HA3 -0.327 3.633 3.960 0.002 0.000 0.257 391 G C 0.176 175.070 174.900 -0.011 0.000 0.997 391 G CA 0.849 45.931 45.100 -0.030 0.000 0.708 391 G HN 0.919 nan 8.290 nan 0.000 0.520 392 K N -1.493 118.903 120.400 -0.007 0.000 2.533 392 K HA 0.692 5.013 4.320 0.002 0.000 0.272 392 K C -0.446 176.182 176.600 0.045 0.000 0.985 392 K CA -0.656 55.653 56.287 0.037 0.000 0.876 392 K CB 0.812 33.344 32.500 0.055 0.000 1.452 392 K HN -0.013 nan 8.250 nan 0.000 0.439 393 T N 2.733 117.366 114.554 0.132 0.000 2.870 393 T HA 0.208 4.559 4.350 0.002 0.000 0.300 393 T C 0.685 175.463 174.700 0.129 0.000 0.989 393 T CA -0.544 61.671 62.100 0.192 0.000 1.139 393 T CB -0.235 68.753 68.868 0.200 0.000 0.920 393 T HN 0.532 nan 8.240 nan 0.000 0.537 394 I N 1.386 122.036 120.570 0.133 0.000 3.004 394 I HA 0.353 4.524 4.170 0.002 0.000 0.287 394 I C 0.257 176.462 176.117 0.146 0.000 1.144 394 I CA -0.878 60.499 61.300 0.128 0.000 1.353 394 I CB 0.303 38.384 38.000 0.135 0.000 1.417 394 I HN 0.425 nan 8.210 nan 0.000 0.602 395 L N 2.998 124.292 121.223 0.119 0.000 2.467 395 L HA 0.064 4.405 4.340 0.002 0.000 0.270 395 L C 1.987 178.940 176.870 0.138 0.000 1.205 395 L CA 0.116 55.022 54.840 0.109 0.000 0.828 395 L CB 1.037 43.140 42.059 0.072 0.000 1.101 395 L HN 0.922 nan 8.230 nan 0.000 0.479 396 T N -1.438 113.191 114.554 0.125 0.000 2.788 396 T HA -0.208 4.143 4.350 0.002 0.000 0.268 396 T C 1.560 176.301 174.700 0.070 0.000 1.044 396 T CA 1.400 63.562 62.100 0.104 0.000 1.139 396 T CB -0.228 68.651 68.868 0.018 0.000 0.867 396 T HN 0.749 nan 8.240 nan 0.000 0.454 397 K N 1.352 121.782 120.400 0.051 0.000 2.209 397 K HA -0.084 4.237 4.320 0.002 0.000 0.204 397 K C 2.058 178.693 176.600 0.059 0.000 1.048 397 K CA 1.507 57.817 56.287 0.038 0.000 0.940 397 K CB -0.206 32.305 32.500 0.018 0.000 0.729 397 K HN 0.480 nan 8.250 nan 0.000 0.451 398 E N 0.994 121.243 120.200 0.081 0.000 2.051 398 E HA -0.076 4.275 4.350 0.002 0.000 0.189 398 E C 2.221 178.900 176.600 0.131 0.000 0.979 398 E CA 0.860 57.316 56.400 0.095 0.000 0.803 398 E CB -0.132 29.626 29.700 0.098 0.000 0.761 398 E HN 0.477 nan 8.360 nan 0.000 0.451 399 A N 1.903 124.830 122.820 0.177 0.000 1.908 399 A HA -0.263 4.058 4.320 0.002 0.000 0.218 399 A C 1.660 179.373 177.584 0.214 0.000 1.181 399 A CA 2.019 54.206 52.037 0.249 0.000 0.627 399 A CB -0.553 18.666 19.000 0.366 0.000 0.818 399 A HN 0.108 nan 8.150 nan 0.000 0.445 400 D N 0.063 120.550 120.400 0.145 0.000 2.123 400 D HA -0.145 4.496 4.640 0.002 0.000 0.196 400 D C 1.910 178.284 176.300 0.124 0.000 0.992 400 D CA 1.226 55.295 54.000 0.116 0.000 0.833 400 D CB -0.391 40.446 40.800 0.062 0.000 0.954 400 D HN 0.488 nan 8.370 nan 0.000 0.455 401 L N 0.097 121.382 121.223 0.104 0.000 2.046 401 L HA -0.139 4.202 4.340 0.002 0.000 0.208 401 L C 2.525 179.477 176.870 0.136 0.000 1.077 401 L CA 0.570 55.465 54.840 0.092 0.000 0.747 401 L CB -0.459 41.638 42.059 0.063 0.000 0.896 401 L HN -0.039 nan 8.230 nan 0.000 0.432 402 V N -0.428 119.574 119.914 0.147 0.000 2.255 402 V HA -0.305 3.816 4.120 0.002 0.000 0.247 402 V C 2.576 178.804 176.094 0.223 0.000 1.051 402 V CA 2.505 64.906 62.300 0.167 0.000 1.018 402 V CB -0.924 31.002 31.823 0.173 0.000 0.641 402 V HN 0.474 nan 8.190 nan 0.000 0.445 403 T N -0.456 114.225 114.554 0.213 0.000 2.746 403 T HA -0.204 4.147 4.350 0.002 0.000 0.267 403 T C 1.937 176.750 174.700 0.188 0.000 1.039 403 T CA 2.055 64.250 62.100 0.158 0.000 1.142 403 T CB -0.452 68.527 68.868 0.184 0.000 0.866 403 T HN 0.570 nan 8.240 nan 0.000 0.444 404 T N 0.584 115.275 114.554 0.228 0.000 2.684 404 T HA -0.159 4.191 4.350 0.002 0.000 0.267 404 T C 1.751 176.647 174.700 0.327 0.000 1.036 404 T CA 1.768 64.051 62.100 0.306 0.000 1.148 404 T CB -0.438 68.521 68.868 0.152 0.000 0.863 404 T HN 0.638 nan 8.240 nan 0.000 0.436 405 H N 1.057 120.217 119.070 0.151 0.000 2.321 405 H HA -0.056 4.501 4.556 0.001 0.000 0.300 405 H C 2.306 177.743 175.328 0.181 0.000 1.087 405 H CA 1.550 57.676 56.048 0.132 0.000 1.319 405 H CB 0.125 29.953 29.762 0.110 0.000 1.379 405 H HN 0.139 nan 8.280 nan 0.000 0.501 406 E N 0.686 121.128 120.200 0.404 0.000 2.077 406 E HA -0.132 4.219 4.350 0.002 0.000 0.193 406 E C 2.527 179.328 176.600 0.335 0.000 0.989 406 E CA 0.887 57.526 56.400 0.398 0.000 0.800 406 E CB -0.329 29.604 29.700 0.387 0.000 0.746 406 E HN 0.563 nan 8.360 nan 0.000 0.452 407 L N 0.321 121.724 121.223 0.299 0.000 2.201 407 L HA -0.054 4.287 4.340 0.002 0.000 0.212 407 L C 2.405 179.565 176.870 0.484 0.000 1.105 407 L CA 0.977 56.020 54.840 0.340 0.000 0.775 407 L CB -0.709 41.468 42.059 0.196 0.000 0.913 407 L HN 0.173 nan 8.230 nan 0.000 0.440 408 G N -0.928 108.134 108.800 0.437 0.000 2.421 408 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 408 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 408 G C 1.377 176.394 174.900 0.194 0.000 1.171 408 G CA 0.477 45.797 45.100 0.366 0.000 0.775 408 G HN 0.336 nan 8.290 nan 0.000 0.543 409 H N 0.738 119.898 119.070 0.150 0.000 2.319 409 H HA -0.057 4.500 4.556 0.002 0.000 0.299 409 H C 2.623 178.027 175.328 0.128 0.000 1.092 409 H CA 1.459 57.554 56.048 0.078 0.000 1.302 409 H CB -0.549 29.231 29.762 0.029 0.000 1.373 409 H HN 0.440 nan 8.280 nan 0.000 0.497 410 N N -0.056 118.835 118.700 0.318 0.000 2.137 410 N HA -0.160 4.580 4.740 0.002 0.000 0.190 410 N C 1.177 176.777 175.510 0.149 0.000 1.017 410 N CA 0.757 53.941 53.050 0.225 0.000 0.859 410 N CB -0.184 38.445 38.487 0.237 0.000 1.002 410 N HN 0.109 nan 8.380 nan 0.000 0.428 411 F N -0.264 119.736 119.950 0.084 0.000 2.802 411 F HA 0.156 4.683 4.527 0.001 0.000 0.300 411 F C 1.794 177.558 175.800 -0.059 0.000 1.168 411 F CA 0.568 58.574 58.000 0.010 0.000 1.433 411 F CB 0.217 39.212 39.000 -0.008 0.000 1.115 411 F HN 0.103 nan 8.300 nan 0.000 0.582 412 G N -0.439 108.429 108.800 0.114 0.000 2.184 412 G HA2 -0.082 3.879 3.960 0.002 0.000 0.206 412 G HA3 -0.082 3.879 3.960 0.002 0.000 0.206 412 G C 0.299 175.230 174.900 0.051 0.000 0.995 412 G CA -0.265 44.863 45.100 0.047 0.000 0.651 412 G HN 0.570 nan 8.290 nan 0.000 0.511 413 A N 0.142 123.000 122.820 0.064 0.000 2.354 413 A HA 0.715 5.036 4.320 0.002 0.000 0.269 413 A C 0.428 178.053 177.584 0.069 0.000 1.109 413 A CA 0.169 52.233 52.037 0.044 0.000 0.800 413 A CB 0.513 19.535 19.000 0.037 0.000 1.045 413 A HN 0.456 nan 8.150 nan 0.000 0.489 414 E N -0.022 120.218 120.200 0.067 0.000 2.284 414 E HA 0.297 4.648 4.350 0.002 0.000 0.255 414 E C -0.732 175.928 176.600 0.101 0.000 1.052 414 E CA -0.687 55.754 56.400 0.068 0.000 0.904 414 E CB 0.635 30.365 29.700 0.050 0.000 1.217 414 E HN 0.830 nan 8.360 nan 0.000 0.438 415 H N 0.483 119.643 119.070 0.149 0.000 2.790 415 H HA 0.023 4.579 4.556 0.001 0.000 0.358 415 H C -0.527 174.863 175.328 0.103 0.000 1.103 415 H CA -0.467 55.651 56.048 0.117 0.000 1.426 415 H CB 0.562 30.387 29.762 0.105 0.000 1.424 415 H HN 0.223 nan 8.280 nan 0.000 0.599 416 D N 4.449 125.013 120.400 0.275 0.000 2.351 416 D HA 0.073 4.714 4.640 0.002 0.000 0.251 416 D C -2.081 174.350 176.300 0.219 0.000 1.137 416 D CA -1.086 53.066 54.000 0.253 0.000 0.879 416 D CB 1.119 42.129 40.800 0.350 0.000 1.181 416 D HN 0.385 nan 8.370 nan 0.000 0.448 417 P HA 0.226 nan 4.420 nan 0.000 0.290 417 P C 0.179 177.589 177.300 0.184 0.000 1.275 417 P CA -0.505 62.682 63.100 0.145 0.000 0.841 417 P CB 1.584 33.349 31.700 0.108 0.000 1.042 418 D N 2.352 122.861 120.400 0.182 0.000 2.123 418 D HA -0.123 4.518 4.640 0.002 0.000 0.196 418 D C 2.130 178.501 176.300 0.119 0.000 0.992 418 D CA 1.867 55.978 54.000 0.185 0.000 0.833 418 D CB -0.824 40.067 40.800 0.152 0.000 0.954 418 D HN 0.642 nan 8.370 nan 0.000 0.455 419 G N -0.138 108.718 108.800 0.094 0.000 2.564 419 G HA2 -0.096 3.864 3.960 0.002 0.000 0.216 419 G HA3 -0.096 3.864 3.960 0.002 0.000 0.216 419 G C 0.608 175.549 174.900 0.068 0.000 1.124 419 G CA 0.181 45.323 45.100 0.070 0.000 0.764 419 G HN 0.239 nan 8.290 nan 0.000 0.550 420 L N 0.642 121.916 121.223 0.085 0.000 2.337 420 L HA 0.414 4.755 4.340 0.002 0.000 0.269 420 L C 1.518 178.440 176.870 0.086 0.000 1.018 420 L CA -0.748 54.138 54.840 0.077 0.000 0.876 420 L CB 1.632 43.738 42.059 0.078 0.000 1.236 420 L HN 0.064 nan 8.230 nan 0.000 0.436 421 A N 1.803 124.664 122.820 0.067 0.000 1.978 421 A HA -0.209 4.112 4.320 0.002 0.000 0.220 421 A C 2.109 179.742 177.584 0.082 0.000 1.170 421 A CA 1.858 53.933 52.037 0.062 0.000 0.636 421 A CB -0.206 18.818 19.000 0.040 0.000 0.810 421 A HN 0.844 nan 8.150 nan 0.000 0.448 422 E N -0.711 119.537 120.200 0.079 0.000 2.118 422 E HA -0.218 4.133 4.350 0.002 0.000 0.195 422 E C 1.412 178.098 176.600 0.143 0.000 0.992 422 E CA 1.673 58.126 56.400 0.089 0.000 0.804 422 E CB -0.222 29.510 29.700 0.053 0.000 0.741 422 E HN 0.646 nan 8.360 nan 0.000 0.458 423 c N -0.245 118.437 118.600 0.137 0.000 2.799 423 c HA 0.495 5.066 4.570 0.002 0.000 0.267 423 c C 0.993 175.265 174.090 0.303 0.000 1.257 423 c CA 0.077 56.514 56.329 0.180 0.000 1.702 423 c CB -0.037 42.545 42.510 0.120 0.000 1.934 423 c HN 0.393 nan 8.230 nan 0.000 0.594 424 A N 1.113 124.060 122.820 0.211 0.000 3.370 424 A HA 0.566 4.887 4.320 0.002 0.000 0.295 424 A C -2.889 174.691 177.584 -0.007 0.000 1.030 424 A CA -0.628 51.478 52.037 0.116 0.000 0.883 424 A CB 0.025 19.134 19.000 0.182 0.000 1.191 424 A HN 0.197 nan 8.150 nan 0.000 0.507 425 P HA 0.176 nan 4.420 nan 0.000 0.272 425 P C -0.154 177.048 177.300 -0.163 0.000 1.240 425 P CA -0.253 62.796 63.100 -0.084 0.000 0.791 425 P CB 0.628 32.265 31.700 -0.104 0.000 0.978 426 N N 1.125 119.747 118.700 -0.131 0.000 2.445 426 N HA 0.036 4.777 4.740 0.002 0.000 0.264 426 N C 1.298 176.686 175.510 -0.205 0.000 1.227 426 N CA -0.292 52.667 53.050 -0.153 0.000 0.963 426 N CB 0.142 38.570 38.487 -0.099 0.000 1.188 426 N HN 0.374 nan 8.380 nan 0.000 0.491 427 E N 0.752 120.807 120.200 -0.242 0.000 2.085 427 E HA -0.186 4.165 4.350 0.002 0.000 0.194 427 E C 0.951 177.430 176.600 -0.202 0.000 0.994 427 E CA 1.211 57.408 56.400 -0.339 0.000 0.801 427 E CB -0.294 29.193 29.700 -0.355 0.000 0.743 427 E HN 0.644 nan 8.360 nan 0.000 0.453 428 D N 0.610 120.937 120.400 -0.120 0.000 2.263 428 D HA -0.187 4.454 4.640 0.002 0.000 0.208 428 D C 0.845 177.108 176.300 -0.061 0.000 0.971 428 D CA 0.651 54.612 54.000 -0.066 0.000 0.867 428 D CB -0.351 40.421 40.800 -0.047 0.000 0.929 428 D HN 0.304 nan 8.370 nan 0.000 0.492 429 Q N -0.107 119.642 119.800 -0.085 0.000 2.217 429 Q HA 0.412 4.753 4.340 0.002 0.000 0.226 429 Q C 0.812 176.752 176.000 -0.100 0.000 0.875 429 Q CA 0.204 55.964 55.803 -0.072 0.000 0.974 429 Q CB 0.867 29.570 28.738 -0.058 0.000 1.079 429 Q HN 0.413 nan 8.270 nan 0.000 0.463 430 G N -0.481 108.253 108.800 -0.111 0.000 2.213 430 G HA2 -0.145 3.816 3.960 0.002 0.000 0.226 430 G HA3 -0.145 3.816 3.960 0.002 0.000 0.226 430 G C 0.546 175.320 174.900 -0.210 0.000 0.992 430 G CA -0.394 44.631 45.100 -0.125 0.000 0.632 430 G HN 0.924 nan 8.290 nan 0.000 0.511 431 G N -0.116 108.504 108.800 -0.299 0.000 2.681 431 G HA2 0.153 4.114 3.960 0.002 0.000 0.220 431 G HA3 0.153 4.114 3.960 0.002 0.000 0.220 431 G C -0.125 174.520 174.900 -0.424 0.000 1.353 431 G CA 0.183 45.047 45.100 -0.393 0.000 0.872 431 G HN 0.914 nan 8.290 nan 0.000 0.557 432 K N -0.528 119.630 120.400 -0.404 0.000 2.138 432 K HA 0.500 4.820 4.320 0.002 0.000 0.251 432 K C -0.014 176.379 176.600 -0.344 0.000 1.015 432 K CA -0.159 55.893 56.287 -0.391 0.000 0.917 432 K CB 0.394 32.607 32.500 -0.478 0.000 1.021 432 K HN 0.442 nan 8.250 nan 0.000 0.485 433 Y N -0.639 119.645 120.300 -0.027 0.000 2.408 433 Y HA 0.027 4.578 4.550 0.001 0.000 0.324 433 Y C 1.770 177.684 175.900 0.024 0.000 1.302 433 Y CA -0.253 57.842 58.100 -0.008 0.000 1.384 433 Y CB 0.495 38.968 38.460 0.022 0.000 1.367 433 Y HN 0.298 nan 8.280 nan 0.000 0.525 434 V N 1.327 121.304 119.914 0.105 0.000 2.594 434 V HA -0.231 3.890 4.120 0.002 0.000 0.253 434 V C 1.465 177.697 176.094 0.229 0.000 1.069 434 V CA 1.732 64.054 62.300 0.037 0.000 1.082 434 V CB -0.346 31.336 31.823 -0.235 0.000 0.680 434 V HN 0.696 nan 8.190 nan 0.000 0.469 435 M N -0.837 118.897 119.600 0.224 0.000 2.633 435 M HA 0.145 4.626 4.480 0.002 0.000 0.226 435 M C 0.365 176.888 176.300 0.371 0.000 1.137 435 M CA -0.449 55.004 55.300 0.255 0.000 1.020 435 M CB -1.420 31.274 32.600 0.157 0.000 1.675 435 M HN 0.387 nan 8.290 nan 0.000 0.500 436 Y N 3.421 123.843 120.300 0.204 0.000 2.480 436 Y HA 0.103 4.654 4.550 0.002 0.000 0.338 436 Y C -1.296 174.604 175.900 -0.000 0.000 1.220 436 Y CA -1.269 56.892 58.100 0.102 0.000 1.430 436 Y CB 0.633 39.126 38.460 0.055 0.000 1.311 436 Y HN 0.073 nan 8.280 nan 0.000 0.575 437 P HA -0.007 nan 4.420 nan 0.000 0.241 437 P C -0.374 176.701 177.300 -0.376 0.000 1.191 437 P CA 1.109 63.770 63.100 -0.732 0.000 0.771 437 P CB 0.451 31.643 31.700 -0.847 0.000 0.929 438 I N 0.244 120.697 120.570 -0.196 0.000 2.460 438 I HA 0.469 4.640 4.170 0.002 0.000 0.298 438 I C 0.153 176.312 176.117 0.070 0.000 0.989 438 I CA -1.418 59.880 61.300 -0.003 0.000 1.173 438 I CB 1.664 39.743 38.000 0.131 0.000 1.338 438 I HN -0.168 nan 8.210 nan 0.000 0.456 439 A N 6.471 129.309 122.820 0.030 0.000 2.310 439 A HA 0.752 5.073 4.320 0.002 0.000 0.304 439 A C -0.947 176.670 177.584 0.055 0.000 1.231 439 A CA -0.425 51.633 52.037 0.035 0.000 0.799 439 A CB 0.940 19.941 19.000 0.002 0.000 1.162 439 A HN 0.437 nan 8.150 nan 0.000 0.486 440 V N 2.036 121.985 119.914 0.058 0.000 2.891 440 V HA 0.615 4.736 4.120 0.002 0.000 0.304 440 V C 0.789 176.914 176.094 0.051 0.000 1.171 440 V CA 0.527 62.857 62.300 0.049 0.000 0.943 440 V CB 1.434 33.283 31.823 0.043 0.000 1.037 440 V HN 1.385 nan 8.190 nan 0.000 0.427 441 S N 2.666 118.391 115.700 0.041 0.000 4.158 441 S HA -0.215 4.256 4.470 0.002 0.000 0.385 441 S C 1.390 176.003 174.600 0.022 0.000 1.865 441 S CA 1.745 59.966 58.200 0.036 0.000 4.249 441 S CB -1.530 61.716 63.200 0.076 0.000 0.204 441 S HN 2.843 nan 8.310 nan 0.000 0.454 442 G N 1.653 110.474 108.800 0.036 0.000 2.141 442 G HA2 -0.255 3.706 3.960 0.002 0.000 0.242 442 G HA3 -0.255 3.706 3.960 0.002 0.000 0.242 442 G C -0.002 174.877 174.900 -0.035 0.000 0.982 442 G CA 1.250 46.358 45.100 0.014 0.000 0.662 442 G HN 1.139 nan 8.290 nan 0.000 0.527 443 D N -0.278 120.056 120.400 -0.110 0.000 2.363 443 D HA 0.116 4.757 4.640 0.002 0.000 0.214 443 D C 0.429 176.518 176.300 -0.351 0.000 1.093 443 D CA -0.118 53.748 54.000 -0.223 0.000 0.837 443 D CB -0.220 40.423 40.800 -0.263 0.000 0.948 443 D HN 0.514 nan 8.370 nan 0.000 0.507 444 H N 0.862 119.892 119.070 -0.068 0.000 2.482 444 H HA 0.156 4.713 4.556 0.001 0.000 0.344 444 H C 0.897 176.165 175.328 -0.101 0.000 1.151 444 H CA -0.317 55.677 56.048 -0.090 0.000 1.300 444 H CB 2.250 31.942 29.762 -0.116 0.000 1.494 444 H HN 0.069 nan 8.280 nan 0.000 0.542 445 E N 1.698 121.908 120.200 0.017 0.000 2.070 445 E HA -0.221 4.130 4.350 0.002 0.000 0.197 445 E C 0.890 177.447 176.600 -0.072 0.000 1.004 445 E CA 1.249 57.629 56.400 -0.034 0.000 0.805 445 E CB 0.236 29.918 29.700 -0.031 0.000 0.744 445 E HN 0.481 nan 8.360 nan 0.000 0.451 446 N N 0.497 119.101 118.700 -0.159 0.000 2.457 446 N HA -0.070 4.671 4.740 0.002 0.000 0.180 446 N C 1.076 176.460 175.510 -0.209 0.000 1.050 446 N CA 0.581 53.441 53.050 -0.316 0.000 0.906 446 N CB -0.372 37.593 38.487 -0.870 0.000 0.968 446 N HN 0.301 nan 8.380 nan 0.000 0.445 447 N N 0.929 119.555 118.700 -0.122 0.000 2.192 447 N HA -0.121 4.620 4.740 0.002 0.000 0.188 447 N C 1.006 176.485 175.510 -0.052 0.000 1.013 447 N CA 0.893 53.904 53.050 -0.064 0.000 0.863 447 N CB 0.042 38.520 38.487 -0.015 0.000 0.990 447 N HN 0.308 nan 8.380 nan 0.000 0.430 448 K N -0.548 119.817 120.400 -0.057 0.000 2.393 448 K HA 0.132 4.453 4.320 0.002 0.000 0.193 448 K C 0.144 176.660 176.600 -0.141 0.000 1.026 448 K CA 0.307 56.548 56.287 -0.077 0.000 1.064 448 K CB 0.377 32.849 32.500 -0.047 0.000 0.833 448 K HN 0.131 nan 8.250 nan 0.000 0.521 449 M N 0.116 119.665 119.600 -0.085 0.000 2.706 449 M HA 0.334 4.815 4.480 0.002 0.000 0.304 449 M C -0.200 176.035 176.300 -0.108 0.000 1.217 449 M CA -0.883 54.375 55.300 -0.070 0.000 0.922 449 M CB 0.394 33.058 32.600 0.107 0.000 1.637 449 M HN -0.230 nan 8.290 nan 0.000 0.492 450 F N 0.585 120.535 119.950 0.000 0.000 2.394 450 F HA 0.310 4.838 4.527 0.001 0.000 0.340 450 F C 1.265 176.851 175.800 -0.356 0.000 1.105 450 F CA -0.221 57.735 58.000 -0.073 0.000 1.124 450 F CB 0.934 39.893 39.000 -0.069 0.000 1.145 450 F HN 0.615 nan 8.300 nan 0.000 0.505 451 S N 2.309 117.806 115.700 -0.337 0.000 2.608 451 S HA 0.069 4.540 4.470 0.002 0.000 0.261 451 S C 0.946 175.362 174.600 -0.307 0.000 1.314 451 S CA -0.700 56.998 58.200 -0.837 0.000 0.992 451 S CB 0.842 63.796 63.200 -0.411 0.000 0.935 451 S HN 0.643 nan 8.310 nan 0.000 0.564 452 Q N -0.033 119.605 119.800 -0.270 0.000 2.224 452 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 452 Q C 2.411 178.398 176.000 -0.022 0.000 0.970 452 Q CA 1.205 56.947 55.803 -0.101 0.000 0.865 452 Q CB -1.086 27.607 28.738 -0.074 0.000 0.922 452 Q HN 0.829 nan 8.270 nan 0.000 0.445 453 c N 0.017 118.611 118.600 -0.010 0.000 2.446 453 c HA -0.053 4.518 4.570 0.002 0.000 0.277 453 c C 2.961 177.092 174.090 0.068 0.000 1.275 453 c CA 0.827 57.180 56.329 0.041 0.000 1.727 453 c CB -0.850 41.698 42.510 0.064 0.000 2.010 453 c HN 0.468 nan 8.230 nan 0.000 0.486 454 S N 0.472 116.228 115.700 0.093 0.000 2.368 454 S HA -0.151 4.320 4.470 0.002 0.000 0.224 454 S C 1.867 176.539 174.600 0.120 0.000 1.029 454 S CA 1.225 59.505 58.200 0.134 0.000 0.988 454 S CB -0.229 63.158 63.200 0.313 0.000 0.838 454 S HN 0.630 nan 8.310 nan 0.000 0.462 455 K N 0.873 121.369 120.400 0.160 0.000 2.063 455 K HA -0.179 4.142 4.320 0.002 0.000 0.208 455 K C 2.419 179.157 176.600 0.230 0.000 1.048 455 K CA 1.471 57.927 56.287 0.282 0.000 0.928 455 K CB -0.209 32.383 32.500 0.153 0.000 0.713 455 K HN 0.173 nan 8.250 nan 0.000 0.442 456 Q N 1.047 120.926 119.800 0.132 0.000 2.084 456 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 456 Q C 1.890 177.957 176.000 0.111 0.000 0.978 456 Q CA 2.017 57.899 55.803 0.132 0.000 0.844 456 Q CB -0.141 28.644 28.738 0.078 0.000 0.898 456 Q HN 0.124 nan 8.270 nan 0.000 0.426 457 S N -0.202 115.536 115.700 0.064 0.000 2.355 457 S HA -0.043 4.428 4.470 0.002 0.000 0.222 457 S C 1.870 176.452 174.600 -0.030 0.000 1.031 457 S CA 1.285 59.494 58.200 0.016 0.000 0.993 457 S CB -0.286 62.925 63.200 0.019 0.000 0.859 457 S HN 0.424 nan 8.310 nan 0.000 0.453 458 I N 0.297 120.830 120.570 -0.060 0.000 2.315 458 I HA -0.174 3.997 4.170 0.002 0.000 0.248 458 I C 2.299 178.283 176.117 -0.221 0.000 1.117 458 I CA 1.157 62.323 61.300 -0.224 0.000 1.404 458 I CB -0.356 37.299 38.000 -0.575 0.000 1.071 458 I HN 0.273 nan 8.210 nan 0.000 0.419 459 Y N 2.306 122.499 120.300 -0.178 0.000 2.097 459 Y HA -0.329 4.222 4.550 0.001 0.000 0.282 459 Y C 2.729 178.494 175.900 -0.225 0.000 1.152 459 Y CA 1.837 59.847 58.100 -0.149 0.000 1.136 459 Y CB -0.734 37.701 38.460 -0.041 0.000 0.975 459 Y HN -0.147 nan 8.280 nan 0.000 0.498 460 K N -0.631 119.600 120.400 -0.281 0.000 2.063 460 K HA -0.144 4.177 4.320 0.002 0.000 0.208 460 K C 2.200 178.612 176.600 -0.314 0.000 1.048 460 K CA 1.709 57.772 56.287 -0.372 0.000 0.928 460 K CB -1.304 31.078 32.500 -0.197 0.000 0.713 460 K HN 0.625 nan 8.250 nan 0.000 0.442 461 T N 1.131 115.545 114.554 -0.233 0.000 2.708 461 T HA -0.013 4.338 4.350 0.002 0.000 0.266 461 T C 1.882 176.407 174.700 -0.292 0.000 1.037 461 T CA 1.632 63.600 62.100 -0.219 0.000 1.146 461 T CB -0.311 68.463 68.868 -0.157 0.000 0.865 461 T HN 0.237 nan 8.240 nan 0.000 0.435 462 I N 0.997 121.381 120.570 -0.310 0.000 2.226 462 I HA -0.173 3.998 4.170 0.002 0.000 0.245 462 I C 2.682 178.580 176.117 -0.364 0.000 1.100 462 I CA 1.396 62.473 61.300 -0.372 0.000 1.374 462 I CB -0.425 37.385 38.000 -0.318 0.000 1.057 462 I HN 0.342 nan 8.210 nan 0.000 0.413 463 E N 0.471 120.445 120.200 -0.376 0.000 2.118 463 E HA -0.193 4.158 4.350 0.002 0.000 0.195 463 E C 2.223 178.657 176.600 -0.277 0.000 0.992 463 E CA 1.740 57.924 56.400 -0.359 0.000 0.804 463 E CB -0.057 29.287 29.700 -0.594 0.000 0.741 463 E HN 0.454 nan 8.360 nan 0.000 0.458 464 S N 0.136 115.666 115.700 -0.283 0.000 2.458 464 S HA 0.041 4.512 4.470 0.002 0.000 0.223 464 S C 1.553 176.013 174.600 -0.234 0.000 1.019 464 S CA 0.477 58.543 58.200 -0.222 0.000 0.937 464 S CB 0.233 63.318 63.200 -0.191 0.000 0.788 464 S HN 0.099 nan 8.310 nan 0.000 0.511 465 K N 1.181 121.382 120.400 -0.331 0.000 2.370 465 K HA 0.406 4.727 4.320 0.002 0.000 0.194 465 K C 2.090 178.328 176.600 -0.604 0.000 1.070 465 K CA 0.700 56.752 56.287 -0.391 0.000 0.998 465 K CB -0.301 31.972 32.500 -0.377 0.000 0.911 465 K HN 0.267 nan 8.250 nan 0.000 0.533 466 A N 1.962 124.303 122.820 -0.798 0.000 1.883 466 A HA -0.204 4.117 4.320 0.002 0.000 0.217 466 A C 2.089 179.505 177.584 -0.280 0.000 1.186 466 A CA 1.418 52.930 52.037 -0.875 0.000 0.624 466 A CB -0.290 18.460 19.000 -0.416 0.000 0.822 466 A HN 0.167 nan 8.150 nan 0.000 0.444 467 Q N -0.677 119.023 119.800 -0.167 0.000 2.224 467 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 467 Q C 1.919 177.886 176.000 -0.054 0.000 0.970 467 Q CA 1.582 57.347 55.803 -0.063 0.000 0.865 467 Q CB -0.294 28.413 28.738 -0.052 0.000 0.922 467 Q HN 0.914 nan 8.270 nan 0.000 0.445 468 E N -0.443 119.700 120.200 -0.096 0.000 2.046 468 E HA -0.134 4.216 4.350 0.002 0.000 0.190 468 E C 1.461 178.056 176.600 -0.008 0.000 0.982 468 E CA 1.597 57.962 56.400 -0.058 0.000 0.800 468 E CB 0.247 29.899 29.700 -0.080 0.000 0.756 468 E HN 0.450 nan 8.360 nan 0.000 0.449 469 c N -0.984 117.639 118.600 0.038 0.000 4.015 469 c HA 0.470 5.041 4.570 0.002 0.000 0.323 469 c C 0.045 174.319 174.090 0.307 0.000 1.724 469 c CA -1.015 55.394 56.329 0.133 0.000 1.828 469 c CB -0.940 41.628 42.510 0.097 0.000 3.083 469 c HN 0.021 nan 8.230 nan 0.000 0.640 470 F N 3.103 123.052 119.950 -0.001 0.000 2.406 470 F HA 0.590 5.117 4.527 0.001 0.000 0.327 470 F C 0.810 176.625 175.800 0.024 0.000 1.153 470 F CA 0.118 58.135 58.000 0.029 0.000 1.218 470 F CB 0.429 39.483 39.000 0.091 0.000 1.215 470 F HN 0.360 nan 8.300 nan 0.000 0.570 471 Q N -0.291 119.617 119.800 0.180 0.000 2.668 471 Q HA 0.307 4.647 4.340 0.002 0.000 0.298 471 Q C -1.021 175.014 176.000 0.059 0.000 1.071 471 Q CA -1.141 54.715 55.803 0.089 0.000 0.789 471 Q CB 2.289 31.050 28.738 0.039 0.000 1.497 471 Q HN 0.592 nan 8.270 nan 0.000 0.460 472 E N 1.129 121.347 120.200 0.030 0.000 2.373 472 E HA 0.077 4.428 4.350 0.002 0.000 0.267 472 E C -0.616 175.980 176.600 -0.007 0.000 1.032 472 E CA -0.242 56.162 56.400 0.008 0.000 0.889 472 E CB 0.859 30.562 29.700 0.005 0.000 0.984 472 E HN 0.296 nan 8.360 nan 0.000 0.425 473 R N 2.346 122.833 120.500 -0.022 0.000 2.537 473 R HA 0.075 4.416 4.340 0.002 0.000 0.280 473 R C -0.648 175.642 176.300 -0.017 0.000 1.058 473 R CA 0.040 56.125 56.100 -0.025 0.000 1.057 473 R CB 0.665 30.944 30.300 -0.034 0.000 0.973 473 R HN 0.404 nan 8.270 nan 0.000 0.438 474 S N 1.715 117.406 115.700 -0.014 0.000 2.693 474 S HA 0.587 5.058 4.470 0.002 0.000 0.276 474 S C -0.039 174.556 174.600 -0.009 0.000 1.192 474 S CA 0.264 58.458 58.200 -0.010 0.000 0.994 474 S CB 1.274 64.470 63.200 -0.008 0.000 1.012 474 S HN 1.094 nan 8.310 nan 0.000 0.550 475 N N 0.000 118.696 118.700 -0.006 0.000 1.763 475 N HA 0.000 4.741 4.740 0.002 0.000 0.220 475 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 475 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667