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 3lgp_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 LGLAYGGXXX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERS 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 0.000 177.365 177.300 0.108 0.000 1.155 218 P CA 0.000 63.223 63.100 0.204 0.000 0.800 218 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 219 D N 2.665 123.136 120.400 0.119 0.000 2.428 219 D HA 0.211 4.851 4.640 0.000 0.000 0.221 219 D C -1.372 174.923 176.300 -0.009 0.000 1.123 219 D CA -2.141 51.902 54.000 0.072 0.000 0.869 219 D CB 1.325 42.193 40.800 0.114 0.000 1.032 219 D HN 0.036 nan 8.370 nan 0.000 0.506 220 P HA -0.116 nan 4.420 nan 0.000 0.225 220 P C 1.298 178.585 177.300 -0.022 0.000 1.148 220 P CA 0.594 63.657 63.100 -0.063 0.000 0.779 220 P CB 0.276 31.949 31.700 -0.045 0.000 0.780 221 M N -0.947 118.661 119.600 0.012 0.000 2.558 221 M HA 0.037 4.517 4.480 0.000 0.000 0.255 221 M C 0.785 177.124 176.300 0.065 0.000 1.113 221 M CA 1.087 56.406 55.300 0.031 0.000 1.097 221 M CB -0.259 32.361 32.600 0.032 0.000 1.426 221 M HN -0.100 nan 8.290 nan 0.000 0.488 222 K N 1.412 121.870 120.400 0.098 0.000 3.253 222 K HA 0.197 4.518 4.320 0.000 0.000 0.174 222 K C 0.081 176.881 176.600 0.334 0.000 1.071 222 K CA 0.035 56.441 56.287 0.197 0.000 0.836 222 K CB 0.204 32.803 32.500 0.165 0.000 0.922 222 K HN 0.174 nan 8.250 nan 0.000 0.565 223 N N -0.967 117.862 118.700 0.215 0.000 2.159 223 N HA 0.013 4.753 4.740 0.000 0.000 0.217 223 N C -0.393 175.215 175.510 0.163 0.000 1.223 223 N CA -0.162 52.985 53.050 0.162 0.000 0.896 223 N CB 0.781 39.045 38.487 -0.371 0.000 1.064 223 N HN -0.176 nan 8.380 nan 0.000 0.518 224 T N 0.665 115.232 114.554 0.021 0.000 2.824 224 T HA 0.320 4.670 4.350 0.000 0.000 0.282 224 T C -0.953 173.483 174.700 -0.441 0.000 0.993 224 T CA -0.602 61.397 62.100 -0.168 0.000 0.967 224 T CB 1.776 70.600 68.868 -0.073 0.000 0.960 224 T HN 0.259 nan 8.240 nan 0.000 0.441 225 c N 5.871 124.096 118.600 -0.626 0.000 2.225 225 c HA 0.417 4.987 4.570 0.000 0.000 0.328 225 c C 0.300 174.257 174.090 -0.222 0.000 1.187 225 c CA -1.028 54.940 56.329 -0.602 0.000 1.665 225 c CB -1.308 40.799 42.510 -0.671 0.000 2.253 225 c HN 0.652 nan 8.230 nan 0.000 0.497 226 K N 5.582 125.905 120.400 -0.128 0.000 2.350 226 K HA 0.393 4.714 4.320 0.000 0.000 0.279 226 K C -0.368 176.217 176.600 -0.026 0.000 1.027 226 K CA 0.224 56.478 56.287 -0.055 0.000 0.969 226 K CB 0.737 33.220 32.500 -0.028 0.000 0.954 226 K HN 0.722 nan 8.250 nan 0.000 0.474 227 L N 2.909 124.134 121.223 0.004 0.000 2.346 227 L HA 0.416 4.756 4.340 0.000 0.000 0.274 227 L C -0.326 176.584 176.870 0.066 0.000 1.007 227 L CA -1.382 53.485 54.840 0.045 0.000 0.818 227 L CB 1.299 43.400 42.059 0.069 0.000 1.284 227 L HN 0.305 nan 8.230 nan 0.000 0.424 228 L N 3.556 124.833 121.223 0.091 0.000 2.257 228 L HA 0.511 4.851 4.340 0.000 0.000 0.290 228 L C -0.659 176.316 176.870 0.175 0.000 1.044 228 L CA -0.067 54.838 54.840 0.108 0.000 0.810 228 L CB 1.444 43.557 42.059 0.090 0.000 1.193 228 L HN 0.282 nan 8.230 nan 0.000 0.425 229 V N 6.165 126.184 119.914 0.176 0.000 2.398 229 V HA 0.525 4.645 4.120 0.000 0.000 0.286 229 V C -0.316 175.907 176.094 0.214 0.000 1.026 229 V CA -0.576 61.868 62.300 0.240 0.000 0.868 229 V CB 1.773 33.715 31.823 0.199 0.000 0.982 229 V HN 0.557 nan 8.190 nan 0.000 0.443 230 V N 4.124 124.184 119.914 0.244 0.000 2.448 230 V HA 0.768 4.888 4.120 0.000 0.000 0.295 230 V C 0.251 176.439 176.094 0.156 0.000 1.025 230 V CA -0.619 61.812 62.300 0.219 0.000 0.859 230 V CB 1.732 33.751 31.823 0.326 0.000 0.988 230 V HN 0.947 nan 8.190 nan 0.000 0.431 231 A N 3.698 126.598 122.820 0.133 0.000 2.271 231 A HA 0.717 5.037 4.320 0.000 0.000 0.317 231 A C -0.129 177.586 177.584 0.219 0.000 1.245 231 A CA -0.644 51.446 52.037 0.088 0.000 0.857 231 A CB 0.506 19.557 19.000 0.085 0.000 1.175 231 A HN 0.919 nan 8.150 nan 0.000 0.512 232 D N 1.456 122.003 120.400 0.245 0.000 2.414 232 D HA -0.022 4.618 4.640 0.000 0.000 0.251 232 D C 1.351 177.798 176.300 0.246 0.000 1.252 232 D CA 0.166 54.313 54.000 0.246 0.000 0.999 232 D CB 0.058 40.988 40.800 0.216 0.000 1.093 232 D HN 0.700 nan 8.370 nan 0.000 0.515 233 H N -0.037 119.148 119.070 0.193 0.000 2.421 233 H HA -0.056 4.500 4.556 0.000 0.000 0.298 233 H C 1.461 176.935 175.328 0.244 0.000 1.087 233 H CA 1.121 57.279 56.048 0.183 0.000 1.330 233 H CB -0.090 29.736 29.762 0.108 0.000 1.388 233 H HN 0.363 nan 8.280 nan 0.000 0.526 234 R N -0.243 120.091 120.500 -0.277 0.000 2.066 234 R HA -0.066 4.274 4.340 0.000 0.000 0.232 234 R C 2.408 178.842 176.300 0.222 0.000 1.131 234 R CA 1.479 57.604 56.100 0.043 0.000 0.955 234 R CB -0.519 29.813 30.300 0.053 0.000 0.851 234 R HN 0.249 nan 8.270 nan 0.000 0.432 235 F N 0.565 120.584 119.950 0.115 0.000 2.102 235 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 235 F C 2.300 178.120 175.800 0.033 0.000 1.105 235 F CA 1.467 59.525 58.000 0.097 0.000 1.239 235 F CB -0.384 38.703 39.000 0.144 0.000 0.991 235 F HN -0.031 nan 8.300 nan 0.000 0.474 236 Y N 1.060 121.474 120.300 0.190 0.000 2.114 236 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 236 Y C 2.800 178.626 175.900 -0.123 0.000 1.165 236 Y CA 2.413 60.554 58.100 0.069 0.000 1.148 236 Y CB -0.605 37.922 38.460 0.111 0.000 0.972 236 Y HN 0.049 nan 8.280 nan 0.000 0.504 237 R N -1.312 119.117 120.500 -0.118 0.000 2.061 237 R HA -0.187 4.154 4.340 0.000 0.000 0.230 237 R C 1.923 177.840 176.300 -0.639 0.000 1.140 237 R CA 2.136 57.976 56.100 -0.433 0.000 0.940 237 R CB -0.654 29.322 30.300 -0.540 0.000 0.839 237 R HN 0.428 nan 8.270 nan 0.000 0.429 238 Y N -0.921 119.118 120.300 -0.436 0.000 2.420 238 Y HA 0.061 4.612 4.550 0.001 0.000 0.292 238 Y C 2.108 177.507 175.900 -0.836 0.000 1.119 238 Y CA 0.522 58.197 58.100 -0.710 0.000 1.229 238 Y CB 0.266 38.037 38.460 -1.149 0.000 1.026 238 Y HN 0.061 nan 8.280 nan 0.000 0.554 239 M N -1.797 117.330 119.600 -0.789 0.000 2.657 239 M HA 0.271 4.752 4.480 0.000 0.000 0.262 239 M C 2.050 177.968 176.300 -0.637 0.000 1.213 239 M CA 0.922 55.672 55.300 -0.917 0.000 1.182 239 M CB -0.986 30.538 32.600 -1.795 0.000 1.303 239 M HN 0.229 nan 8.290 nan 0.000 0.501 240 G N 0.076 108.553 108.800 -0.537 0.000 2.985 240 G HA2 0.159 4.120 3.960 0.000 0.000 0.209 240 G HA3 0.159 4.120 3.960 0.000 0.000 0.209 240 G C 0.990 175.648 174.900 -0.403 0.000 1.165 240 G CA 0.676 45.554 45.100 -0.371 0.000 0.776 240 G HN 0.612 nan 8.290 nan 0.000 0.541 241 R N -0.303 119.956 120.500 -0.401 0.000 3.516 241 R HA -0.040 4.301 4.340 0.000 0.000 0.271 241 R C 1.825 177.897 176.300 -0.379 0.000 1.098 241 R CA 1.680 57.581 56.100 -0.332 0.000 0.732 241 R CB -2.680 27.489 30.300 -0.219 0.000 1.152 241 R HN 2.202 nan 8.270 nan 0.000 0.455 242 G N -1.740 106.703 108.800 -0.596 0.000 2.225 242 G HA2 -0.248 3.713 3.960 0.000 0.000 0.267 242 G HA3 -0.248 3.713 3.960 0.000 0.000 0.267 242 G C -0.096 174.396 174.900 -0.679 0.000 1.024 242 G CA 0.741 45.408 45.100 -0.721 0.000 0.784 242 G HN 1.229 nan 8.290 nan 0.000 0.507 243 E N -1.187 118.599 120.200 -0.690 0.000 2.248 243 E HA 0.391 4.741 4.350 0.000 0.000 0.267 243 E C 0.806 177.350 176.600 -0.092 0.000 0.877 243 E CA -0.566 55.685 56.400 -0.249 0.000 0.759 243 E CB 1.726 31.343 29.700 -0.139 0.000 1.182 243 E HN 0.239 nan 8.360 nan 0.000 0.418 244 E N 1.723 122.029 120.200 0.177 0.000 2.051 244 E HA -0.205 4.145 4.350 0.000 0.000 0.192 244 E C 1.655 178.334 176.600 0.131 0.000 0.991 244 E CA 1.960 58.511 56.400 0.251 0.000 0.799 244 E CB 0.184 30.008 29.700 0.207 0.000 0.748 244 E HN 0.536 nan 8.360 nan 0.000 0.449 245 S N -0.296 115.448 115.700 0.074 0.000 2.359 245 S HA -0.177 4.293 4.470 0.000 0.000 0.224 245 S C 2.139 176.770 174.600 0.051 0.000 1.035 245 S CA 1.732 59.965 58.200 0.053 0.000 1.018 245 S CB -0.918 62.301 63.200 0.032 0.000 0.876 245 S HN 0.236 nan 8.310 nan 0.000 0.448 246 T N 2.118 116.684 114.554 0.019 0.000 2.746 246 T HA -0.070 4.281 4.350 0.000 0.000 0.267 246 T C 2.036 176.777 174.700 0.069 0.000 1.039 246 T CA 1.858 63.967 62.100 0.014 0.000 1.142 246 T CB -1.051 67.783 68.868 -0.057 0.000 0.866 246 T HN 0.578 nan 8.240 nan 0.000 0.444 247 T N 2.344 116.944 114.554 0.076 0.000 2.622 247 T HA -0.161 4.189 4.350 0.000 0.000 0.266 247 T C 2.550 177.391 174.700 0.235 0.000 1.047 247 T CA 2.073 64.298 62.100 0.209 0.000 1.159 247 T CB -0.878 68.166 68.868 0.293 0.000 0.863 247 T HN 0.706 nan 8.240 nan 0.000 0.422 248 T N 1.194 115.845 114.554 0.162 0.000 2.777 248 T HA -0.120 4.230 4.350 0.000 0.000 0.266 248 T C 1.902 176.660 174.700 0.097 0.000 1.040 248 T CA 1.352 63.520 62.100 0.113 0.000 1.141 248 T CB -0.619 68.302 68.868 0.089 0.000 0.868 248 T HN 0.360 nan 8.240 nan 0.000 0.444 249 N N 0.238 118.996 118.700 0.097 0.000 2.069 249 N HA -0.205 4.536 4.740 0.000 0.000 0.191 249 N C 1.865 177.425 175.510 0.084 0.000 1.031 249 N CA 1.615 54.706 53.050 0.070 0.000 0.852 249 N CB -0.415 38.107 38.487 0.058 0.000 1.018 249 N HN 0.554 nan 8.380 nan 0.000 0.423 250 Y N 1.699 122.015 120.300 0.027 0.000 2.097 250 Y HA -0.164 4.387 4.550 0.000 0.000 0.282 250 Y C 2.389 178.281 175.900 -0.013 0.000 1.152 250 Y CA 1.665 59.788 58.100 0.038 0.000 1.136 250 Y CB -0.479 38.044 38.460 0.103 0.000 0.975 250 Y HN 0.050 nan 8.280 nan 0.000 0.498 251 L N -0.686 120.646 121.223 0.183 0.000 2.056 251 L HA -0.204 4.137 4.340 0.000 0.000 0.207 251 L C 2.437 179.242 176.870 -0.107 0.000 1.078 251 L CA 1.331 56.115 54.840 -0.093 0.000 0.749 251 L CB -0.601 41.314 42.059 -0.241 0.000 0.901 251 L HN 0.248 nan 8.230 nan 0.000 0.433 252 I N -0.157 120.388 120.570 -0.043 0.000 2.163 252 I HA -0.301 3.869 4.170 0.000 0.000 0.243 252 I C 2.593 178.677 176.117 -0.055 0.000 1.085 252 I CA 1.510 62.790 61.300 -0.035 0.000 1.347 252 I CB -0.289 37.706 38.000 -0.008 0.000 1.044 252 I HN 0.287 nan 8.210 nan 0.000 0.408 253 E N 0.505 120.658 120.200 -0.079 0.000 2.072 253 E HA -0.239 4.111 4.350 0.000 0.000 0.191 253 E C 2.257 178.785 176.600 -0.119 0.000 0.985 253 E CA 1.147 57.489 56.400 -0.097 0.000 0.801 253 E CB -0.226 29.405 29.700 -0.115 0.000 0.750 253 E HN 0.469 nan 8.360 nan 0.000 0.452 254 L N 1.209 122.319 121.223 -0.188 0.000 1.989 254 L HA -0.212 4.128 4.340 0.000 0.000 0.211 254 L C 2.286 179.128 176.870 -0.046 0.000 1.071 254 L CA 1.236 55.988 54.840 -0.147 0.000 0.749 254 L CB -0.145 41.804 42.059 -0.183 0.000 0.890 254 L HN 0.093 nan 8.230 nan 0.000 0.431 255 I N 0.216 120.761 120.570 -0.043 0.000 2.226 255 I HA -0.294 3.877 4.170 0.000 0.000 0.245 255 I C 2.242 178.359 176.117 -0.001 0.000 1.100 255 I CA 1.822 63.119 61.300 -0.004 0.000 1.374 255 I CB -1.431 36.566 38.000 -0.006 0.000 1.057 255 I HN 0.469 nan 8.210 nan 0.000 0.413 256 D N 0.877 121.269 120.400 -0.014 0.000 2.117 256 D HA -0.196 4.445 4.640 0.000 0.000 0.197 256 D C 2.359 178.665 176.300 0.011 0.000 0.987 256 D CA 1.403 55.401 54.000 -0.004 0.000 0.829 256 D CB 0.088 40.880 40.800 -0.014 0.000 0.961 256 D HN 0.187 nan 8.370 nan 0.000 0.460 257 R N -0.305 120.196 120.500 0.001 0.000 2.075 257 R HA -0.053 4.287 4.340 0.000 0.000 0.232 257 R C 2.441 178.774 176.300 0.055 0.000 1.126 257 R CA 1.053 57.161 56.100 0.015 0.000 0.963 257 R CB -0.340 29.955 30.300 -0.007 0.000 0.858 257 R HN 0.168 nan 8.270 nan 0.000 0.435 258 V N 1.457 121.416 119.914 0.075 0.000 2.343 258 V HA -0.242 3.878 4.120 0.000 0.000 0.247 258 V C 1.893 178.122 176.094 0.225 0.000 1.051 258 V CA 2.107 64.500 62.300 0.155 0.000 1.036 258 V CB -0.520 31.388 31.823 0.142 0.000 0.654 258 V HN 0.306 nan 8.190 nan 0.000 0.451 259 D N 0.269 120.741 120.400 0.120 0.000 2.149 259 D HA -0.216 4.424 4.640 0.000 0.000 0.198 259 D C 1.736 178.129 176.300 0.155 0.000 0.990 259 D CA 1.468 55.538 54.000 0.117 0.000 0.839 259 D CB -0.155 40.670 40.800 0.043 0.000 0.948 259 D HN 0.412 nan 8.370 nan 0.000 0.460 260 D N -0.344 120.118 120.400 0.103 0.000 2.149 260 D HA -0.127 4.513 4.640 0.000 0.000 0.198 260 D C 2.223 178.575 176.300 0.086 0.000 0.990 260 D CA 0.620 54.665 54.000 0.075 0.000 0.839 260 D CB -0.229 40.594 40.800 0.038 0.000 0.948 260 D HN 0.402 nan 8.370 nan 0.000 0.460 261 I N -0.196 120.444 120.570 0.116 0.000 2.179 261 I HA -0.293 3.877 4.170 0.000 0.000 0.242 261 I C 2.131 178.308 176.117 0.100 0.000 1.088 261 I CA 0.985 62.328 61.300 0.072 0.000 1.357 261 I CB -0.265 37.756 38.000 0.035 0.000 1.051 261 I HN -0.023 nan 8.210 nan 0.000 0.409 262 Y N 0.498 120.891 120.300 0.155 0.000 2.114 262 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 262 Y C 2.819 178.822 175.900 0.172 0.000 1.143 262 Y CA 1.526 59.768 58.100 0.235 0.000 1.135 262 Y CB -0.443 38.100 38.460 0.139 0.000 0.980 262 Y HN -0.032 nan 8.280 nan 0.000 0.499 263 R N 0.331 120.991 120.500 0.267 0.000 2.120 263 R HA -0.150 4.190 4.340 0.000 0.000 0.234 263 R C 1.215 177.544 176.300 0.049 0.000 1.123 263 R CA 1.426 57.620 56.100 0.158 0.000 0.975 263 R CB -0.150 30.212 30.300 0.103 0.000 0.866 263 R HN 0.363 nan 8.270 nan 0.000 0.446 264 N N -0.080 118.620 118.700 0.001 0.000 2.398 264 N HA -0.022 4.718 4.740 0.000 0.000 0.188 264 N C -0.404 175.010 175.510 -0.159 0.000 1.122 264 N CA 0.480 53.495 53.050 -0.059 0.000 0.866 264 N CB 0.617 39.081 38.487 -0.038 0.000 0.970 264 N HN 0.057 nan 8.380 nan 0.000 0.462 265 T N 0.952 115.328 114.554 -0.297 0.000 2.780 265 T HA 0.410 4.760 4.350 0.000 0.000 0.294 265 T C 0.207 174.447 174.700 -0.766 0.000 0.949 265 T CA -0.525 61.190 62.100 -0.642 0.000 1.074 265 T CB 1.631 69.814 68.868 -1.141 0.000 0.910 265 T HN 0.056 nan 8.240 nan 0.000 0.501 266 A N 3.232 125.746 122.820 -0.510 0.000 2.478 266 A HA 0.358 4.678 4.320 0.000 0.000 0.327 266 A C 0.697 178.103 177.584 -0.296 0.000 1.431 266 A CA -0.848 51.015 52.037 -0.289 0.000 1.014 266 A CB -0.294 18.627 19.000 -0.131 0.000 1.143 266 A HN 1.115 nan 8.150 nan 0.000 0.532 267 W N 1.128 122.497 121.300 0.115 0.000 2.364 267 W HA -0.159 4.501 4.660 0.000 0.000 0.281 267 W C 1.279 177.678 176.519 -0.200 0.000 1.219 267 W CA 1.262 58.650 57.345 0.072 0.000 1.220 267 W CB 0.156 29.813 29.460 0.329 0.000 1.127 267 W HN 0.820 nan 8.180 nan 0.000 0.556 268 D N -1.522 118.779 120.400 -0.165 0.000 2.395 268 D HA -0.038 4.602 4.640 0.000 0.000 0.213 268 D C 0.288 176.461 176.300 -0.212 0.000 1.110 268 D CA 0.135 53.839 54.000 -0.494 0.000 0.835 268 D CB -1.038 39.324 40.800 -0.730 0.000 0.965 268 D HN 0.075 nan 8.370 nan 0.000 0.505 269 N N -0.346 118.280 118.700 -0.122 0.000 2.741 269 N HA -0.187 4.553 4.740 0.000 0.000 0.250 269 N C 0.201 175.679 175.510 -0.054 0.000 1.115 269 N CA 1.024 54.022 53.050 -0.087 0.000 0.724 269 N CB -1.184 37.256 38.487 -0.078 0.000 1.090 269 N HN 0.579 nan 8.380 nan 0.000 0.558 270 A N -0.309 122.494 122.820 -0.028 0.000 2.770 270 A HA 0.755 5.075 4.320 0.000 0.000 0.183 270 A C 1.365 178.979 177.584 0.050 0.000 1.077 270 A CA 0.526 52.568 52.037 0.009 0.000 1.468 270 A CB -0.522 18.485 19.000 0.013 0.000 2.037 270 A HN 0.158 nan 8.150 nan 0.000 0.730 271 G N -1.000 107.862 108.800 0.103 0.000 3.042 271 G HA2 0.294 4.254 3.960 0.000 0.000 0.212 271 G HA3 0.294 4.254 3.960 0.000 0.000 0.212 271 G C -0.032 175.005 174.900 0.228 0.000 1.166 271 G CA 0.115 45.294 45.100 0.132 0.000 0.767 271 G HN 0.287 nan 8.290 nan 0.000 0.546 272 F N 3.072 123.106 119.950 0.139 0.000 2.619 272 F HA 0.395 4.922 4.527 0.000 0.000 0.350 272 F C 0.875 176.896 175.800 0.368 0.000 1.259 272 F CA -0.760 57.425 58.000 0.307 0.000 1.204 272 F CB -0.243 38.968 39.000 0.351 0.000 1.556 272 F HN 0.104 nan 8.300 nan 0.000 0.650 273 K N 0.795 121.291 120.400 0.161 0.000 2.430 273 K HA 0.813 5.134 4.320 0.000 0.000 0.268 273 K C 0.393 177.002 176.600 0.015 0.000 1.043 273 K CA -0.716 55.639 56.287 0.114 0.000 0.899 273 K CB 1.374 33.870 32.500 -0.006 0.000 1.472 273 K HN 0.242 nan 8.250 nan 0.000 0.451 274 G N -0.573 108.242 108.800 0.025 0.000 2.157 274 G HA2 -0.239 3.722 3.960 0.000 0.000 0.248 274 G HA3 -0.239 3.722 3.960 0.000 0.000 0.248 274 G C -0.921 173.909 174.900 -0.117 0.000 0.979 274 G CA 0.163 45.217 45.100 -0.076 0.000 0.650 274 G HN 0.444 nan 8.290 nan 0.000 0.529 275 Y N 0.685 121.109 120.300 0.208 0.000 2.327 275 Y HA 0.542 5.092 4.550 0.001 0.000 0.336 275 Y C 1.150 177.233 175.900 0.304 0.000 1.035 275 Y CA 0.754 59.033 58.100 0.299 0.000 1.165 275 Y CB 1.725 40.454 38.460 0.448 0.000 1.181 275 Y HN 0.402 nan 8.280 nan 0.000 0.494 276 G N 2.437 111.409 108.800 0.287 0.000 2.772 276 G HA2 0.635 4.596 3.960 0.000 0.000 0.284 276 G HA3 0.635 4.596 3.960 0.000 0.000 0.284 276 G C -1.518 173.370 174.900 -0.019 0.000 1.217 276 G CA -0.865 44.315 45.100 0.133 0.000 0.831 276 G HN 0.649 nan 8.290 nan 0.000 0.523 277 I N -2.566 117.959 120.570 -0.076 0.000 2.828 277 I HA 0.864 5.034 4.170 0.000 0.000 0.302 277 I C -1.160 174.922 176.117 -0.058 0.000 1.101 277 I CA -1.004 60.237 61.300 -0.098 0.000 1.031 277 I CB 2.533 40.443 38.000 -0.150 0.000 1.231 277 I HN 0.597 nan 8.210 nan 0.000 0.427 278 Q N 4.071 123.840 119.800 -0.051 0.000 2.309 278 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 278 Q C -1.663 174.330 176.000 -0.012 0.000 1.040 278 Q CA -0.707 55.080 55.803 -0.027 0.000 0.834 278 Q CB 2.769 31.491 28.738 -0.026 0.000 1.345 278 Q HN 0.787 nan 8.270 nan 0.000 0.414 279 I N 3.358 123.929 120.570 0.002 0.000 2.598 279 I HA -0.028 4.142 4.170 0.000 0.000 0.284 279 I C 1.175 177.301 176.117 0.016 0.000 1.140 279 I CA 0.529 61.840 61.300 0.019 0.000 1.420 279 I CB 0.789 38.803 38.000 0.023 0.000 1.387 279 I HN 0.834 nan 8.210 nan 0.000 0.553 280 E N 5.239 125.453 120.200 0.022 0.000 2.201 280 E HA 0.034 4.384 4.350 0.000 0.000 0.193 280 E C 0.424 177.040 176.600 0.027 0.000 0.957 280 E CA 0.317 56.727 56.400 0.018 0.000 0.858 280 E CB 0.650 30.358 29.700 0.013 0.000 0.816 280 E HN 0.715 nan 8.360 nan 0.000 0.475 281 Q N 0.334 120.158 119.800 0.040 0.000 2.391 281 Q HA 0.395 4.735 4.340 0.000 0.000 0.279 281 Q C -1.777 174.262 176.000 0.066 0.000 1.028 281 Q CA -0.576 55.255 55.803 0.048 0.000 0.836 281 Q CB 1.816 30.582 28.738 0.047 0.000 1.414 281 Q HN 0.129 nan 8.270 nan 0.000 0.397 282 I N 3.112 123.721 120.570 0.066 0.000 2.382 282 I HA 0.452 4.623 4.170 0.000 0.000 0.286 282 I C -0.357 175.813 176.117 0.087 0.000 1.002 282 I CA -0.653 60.694 61.300 0.079 0.000 1.135 282 I CB 1.645 39.683 38.000 0.064 0.000 1.288 282 I HN 0.473 nan 8.210 nan 0.000 0.448 283 R N 6.763 127.330 120.500 0.112 0.000 2.254 283 R HA 0.600 4.941 4.340 0.000 0.000 0.318 283 R C -1.226 175.145 176.300 0.119 0.000 1.031 283 R CA -0.436 55.734 56.100 0.117 0.000 0.905 283 R CB 0.758 31.151 30.300 0.155 0.000 1.050 283 R HN 0.556 nan 8.270 nan 0.000 0.456 284 I N 6.386 127.005 120.570 0.081 0.000 2.359 284 I HA 0.206 4.377 4.170 0.000 0.000 0.284 284 I C -0.486 175.610 176.117 -0.035 0.000 1.018 284 I CA -0.287 61.044 61.300 0.052 0.000 1.173 284 I CB 1.568 39.604 38.000 0.059 0.000 1.326 284 I HN 0.436 nan 8.210 nan 0.000 0.462 285 L N 7.468 128.693 121.223 0.003 0.000 2.282 285 L HA 0.363 4.704 4.340 0.000 0.000 0.287 285 L C 1.257 178.030 176.870 -0.162 0.000 1.075 285 L CA -0.368 54.457 54.840 -0.024 0.000 0.839 285 L CB 0.353 42.468 42.059 0.093 0.000 1.219 285 L HN 0.632 nan 8.230 nan 0.000 0.434 286 K N 1.016 121.197 120.400 -0.364 0.000 2.217 286 K HA -0.012 4.308 4.320 0.000 0.000 0.202 286 K C 0.777 177.282 176.600 -0.158 0.000 1.051 286 K CA 0.693 56.601 56.287 -0.632 0.000 0.952 286 K CB 0.150 32.273 32.500 -0.628 0.000 0.736 286 K HN 0.681 nan 8.250 nan 0.000 0.453 287 S N 0.143 115.796 115.700 -0.078 0.000 2.627 287 S HA 0.479 4.950 4.470 0.000 0.000 0.283 287 S C -3.051 171.450 174.600 -0.165 0.000 1.127 287 S CA -1.946 56.217 58.200 -0.062 0.000 0.863 287 S CB 2.113 65.268 63.200 -0.074 0.000 1.121 287 S HN -0.256 nan 8.310 nan 0.000 0.479 288 P HA 0.256 nan 4.420 nan 0.000 0.269 288 P C -0.944 176.208 177.300 -0.247 0.000 1.209 288 P CA -0.132 62.632 63.100 -0.560 0.000 0.776 288 P CB 0.241 31.564 31.700 -0.629 0.000 0.876 289 Q N 2.224 121.907 119.800 -0.194 0.000 2.286 289 Q HA 0.048 4.388 4.340 0.000 0.000 0.267 289 Q C -0.355 175.548 176.000 -0.161 0.000 1.028 289 Q CA 0.493 56.150 55.803 -0.242 0.000 0.901 289 Q CB -0.137 28.298 28.738 -0.505 0.000 1.183 289 Q HN 0.318 nan 8.270 nan 0.000 0.392 290 E N 2.506 122.625 120.200 -0.136 0.000 2.344 290 E HA 0.231 4.582 4.350 0.000 0.000 0.270 290 E C -0.543 176.018 176.600 -0.065 0.000 1.021 290 E CA -0.246 56.105 56.400 -0.081 0.000 0.887 290 E CB 0.703 30.364 29.700 -0.065 0.000 0.997 290 E HN 0.536 nan 8.360 nan 0.000 0.429 291 V N 0.203 120.101 119.914 -0.026 0.000 2.769 291 V HA 0.466 4.586 4.120 0.000 0.000 0.312 291 V C -0.164 175.932 176.094 0.004 0.000 1.061 291 V CA -1.218 61.082 62.300 0.001 0.000 0.931 291 V CB 1.720 33.564 31.823 0.035 0.000 1.010 291 V HN 0.481 nan 8.190 nan 0.000 0.433 292 K N 2.402 122.808 120.400 0.011 0.000 2.138 292 K HA 0.447 4.767 4.320 0.000 0.000 0.251 292 K C -2.505 174.102 176.600 0.011 0.000 1.015 292 K CA -1.482 54.811 56.287 0.009 0.000 0.917 292 K CB 0.298 32.805 32.500 0.012 0.000 1.021 292 K HN 0.540 nan 8.250 nan 0.000 0.485 293 P HA -0.054 nan 4.420 nan 0.000 0.265 293 P C 0.398 177.704 177.300 0.010 0.000 1.193 293 P CA 0.790 63.896 63.100 0.010 0.000 0.765 293 P CB 0.404 32.109 31.700 0.008 0.000 0.823 294 G N 1.219 110.026 108.800 0.013 0.000 2.196 294 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 294 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 294 G C 0.206 175.103 174.900 -0.005 0.000 0.975 294 G CA 0.191 45.297 45.100 0.010 0.000 0.648 294 G HN 0.656 nan 8.290 nan 0.000 0.538 295 E N 0.725 120.925 120.200 0.000 0.000 2.277 295 E HA 0.567 4.918 4.350 0.000 0.000 0.274 295 E C 0.454 177.057 176.600 0.004 0.000 1.022 295 E CA -0.665 55.735 56.400 -0.000 0.000 0.853 295 E CB 0.488 30.203 29.700 0.025 0.000 1.086 295 E HN 0.519 nan 8.360 nan 0.000 0.397 296 K N 2.779 123.178 120.400 -0.002 0.000 2.395 296 K HA 0.477 4.797 4.320 0.000 0.000 0.247 296 K C -1.004 175.728 176.600 0.219 0.000 0.973 296 K CA -0.946 55.376 56.287 0.058 0.000 0.828 296 K CB 2.115 34.543 32.500 -0.119 0.000 1.272 296 K HN 0.487 nan 8.250 nan 0.000 0.439 297 H N 1.110 120.312 119.070 0.221 0.000 3.085 297 H HA 0.028 4.584 4.556 0.000 0.000 0.356 297 H C -0.284 175.240 175.328 0.326 0.000 1.178 297 H CA -0.653 55.532 56.048 0.228 0.000 1.214 297 H CB 1.251 31.075 29.762 0.103 0.000 1.881 297 H HN 0.826 nan 8.280 nan 0.000 0.538 298 Y N 3.180 123.466 120.300 -0.023 0.000 2.315 298 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 298 Y C 1.262 177.314 175.900 0.252 0.000 1.154 298 Y CA 1.760 59.827 58.100 -0.055 0.000 1.229 298 Y CB -0.339 38.035 38.460 -0.143 0.000 0.980 298 Y HN 0.371 nan 8.280 nan 0.000 0.540 299 N N 0.982 119.646 118.700 -0.059 0.000 2.270 299 N HA 0.060 4.800 4.740 0.000 0.000 0.198 299 N C 0.340 176.030 175.510 0.300 0.000 1.117 299 N CA 0.019 53.137 53.050 0.113 0.000 0.845 299 N CB -0.256 38.159 38.487 -0.121 0.000 0.980 299 N HN 0.584 nan 8.380 nan 0.000 0.486 300 M N -1.453 118.355 119.600 0.347 0.000 2.240 300 M HA 0.260 4.740 4.480 0.000 0.000 0.317 300 M C 1.195 177.672 176.300 0.295 0.000 1.087 300 M CA 0.208 55.647 55.300 0.232 0.000 1.176 300 M CB 0.830 33.576 32.600 0.244 0.000 1.439 300 M HN -0.061 nan 8.290 nan 0.000 0.452 301 A N 1.967 124.858 122.820 0.117 0.000 1.902 301 A HA 0.082 4.402 4.320 0.000 0.000 0.217 301 A C 1.437 179.160 177.584 0.231 0.000 1.181 301 A CA 2.143 54.267 52.037 0.146 0.000 0.623 301 A CB -1.073 17.946 19.000 0.031 0.000 0.818 301 A HN 0.928 nan 8.150 nan 0.000 0.443 302 K N 0.269 120.763 120.400 0.156 0.000 2.154 302 K HA 0.588 4.909 4.320 0.000 0.000 0.264 302 K C 0.150 176.781 176.600 0.051 0.000 1.008 302 K CA 0.061 56.402 56.287 0.091 0.000 0.937 302 K CB 0.224 32.741 32.500 0.029 0.000 1.002 302 K HN 0.362 nan 8.250 nan 0.000 0.469 303 S N -0.338 115.329 115.700 -0.054 0.000 2.617 303 S HA 0.555 5.025 4.470 0.000 0.000 0.269 303 S C -0.824 173.444 174.600 -0.554 0.000 1.292 303 S CA -0.285 57.742 58.200 -0.287 0.000 1.010 303 S CB 0.227 63.374 63.200 -0.089 0.000 0.944 303 S HN 0.612 nan 8.310 nan 0.000 0.536 304 Y N 2.408 121.970 120.300 -1.231 0.000 2.457 304 Y HA 0.414 4.966 4.550 0.004 0.000 0.343 304 Y C -2.268 173.338 175.900 -0.489 0.000 0.994 304 Y CA -2.053 55.472 58.100 -0.958 0.000 1.031 304 Y CB 2.103 39.679 38.460 -1.472 0.000 1.246 304 Y HN 0.396 nan 8.280 nan 0.000 0.449 305 P HA -0.033 nan 4.420 nan 0.000 0.231 305 P C -0.380 176.554 177.300 -0.610 0.000 1.168 305 P CA 0.853 63.212 63.100 -1.236 0.000 0.779 305 P CB 0.445 31.618 31.700 -0.878 0.000 0.844 306 N N 1.363 119.851 118.700 -0.352 0.000 2.609 306 N HA 0.016 4.756 4.740 0.000 0.000 0.234 306 N C 1.100 176.514 175.510 -0.160 0.000 1.001 306 N CA -0.284 52.640 53.050 -0.210 0.000 0.926 306 N CB 0.583 38.989 38.487 -0.136 0.000 1.130 306 N HN 0.093 nan 8.380 nan 0.000 0.510 307 E N 1.560 121.675 120.200 -0.142 0.000 2.265 307 E HA -0.222 4.128 4.350 0.000 0.000 0.196 307 E C 0.970 177.539 176.600 -0.050 0.000 0.996 307 E CA 1.521 57.867 56.400 -0.089 0.000 0.832 307 E CB -0.087 29.576 29.700 -0.062 0.000 0.756 307 E HN 0.604 nan 8.360 nan 0.000 0.491 308 E N 2.032 122.201 120.200 -0.051 0.000 2.347 308 E HA -0.019 4.332 4.350 0.000 0.000 0.196 308 E C 0.705 177.288 176.600 -0.028 0.000 1.008 308 E CA 0.741 57.121 56.400 -0.032 0.000 0.852 308 E CB -0.326 29.354 29.700 -0.032 0.000 0.783 308 E HN 0.321 nan 8.360 nan 0.000 0.505 309 K N 0.041 120.419 120.400 -0.037 0.000 2.118 309 K HA 0.284 4.604 4.320 0.000 0.000 0.267 309 K C 0.367 176.956 176.600 -0.019 0.000 0.991 309 K CA 0.122 56.392 56.287 -0.028 0.000 0.916 309 K CB 1.402 33.886 32.500 -0.027 0.000 1.041 309 K HN 0.155 nan 8.250 nan 0.000 0.455 310 D N 1.121 121.503 120.400 -0.030 0.000 2.182 310 D HA -0.109 4.531 4.640 0.000 0.000 0.201 310 D C -0.209 176.077 176.300 -0.023 0.000 0.986 310 D CA 1.108 55.083 54.000 -0.041 0.000 0.847 310 D CB 0.354 41.096 40.800 -0.095 0.000 0.942 310 D HN 0.538 nan 8.370 nan 0.000 0.467 311 A N -1.385 121.431 122.820 -0.005 0.000 2.430 311 A HA 0.537 4.857 4.320 0.000 0.000 0.300 311 A C -1.155 176.580 177.584 0.251 0.000 1.124 311 A CA -0.807 51.273 52.037 0.072 0.000 0.766 311 A CB 0.471 19.403 19.000 -0.114 0.000 1.328 311 A HN 0.210 nan 8.150 nan 0.000 0.424 312 W N 0.154 121.568 121.300 0.190 0.000 2.049 312 W HA 0.375 5.035 4.660 0.000 0.000 0.356 312 W C 0.438 177.105 176.519 0.245 0.000 1.323 312 W CA 0.973 58.459 57.345 0.234 0.000 1.336 312 W CB 0.417 30.052 29.460 0.291 0.000 1.176 312 W HN 0.768 nan 8.180 nan 0.000 0.623 313 D N 0.478 121.142 120.400 0.440 0.000 2.371 313 D HA 0.014 4.654 4.640 0.000 0.000 0.256 313 D C 0.905 177.338 176.300 0.222 0.000 1.193 313 D CA 0.020 54.171 54.000 0.252 0.000 0.881 313 D CB 1.403 42.308 40.800 0.175 0.000 1.143 313 D HN 0.191 nan 8.370 nan 0.000 0.473 314 V N 4.937 124.811 119.914 -0.067 0.000 2.324 314 V HA -0.252 3.868 4.120 0.000 0.000 0.250 314 V C 2.202 178.156 176.094 -0.233 0.000 1.060 314 V CA 2.290 64.327 62.300 -0.439 0.000 1.042 314 V CB -0.464 30.762 31.823 -0.995 0.000 0.650 314 V HN 0.759 nan 8.190 nan 0.000 0.450 315 K N -1.033 119.298 120.400 -0.115 0.000 2.057 315 K HA -0.184 4.137 4.320 0.000 0.000 0.207 315 K C 2.165 178.780 176.600 0.024 0.000 1.049 315 K CA 2.163 58.413 56.287 -0.062 0.000 0.931 315 K CB -0.233 32.252 32.500 -0.024 0.000 0.714 315 K HN 0.500 nan 8.250 nan 0.000 0.440 316 M N 0.484 120.170 119.600 0.144 0.000 2.175 316 M HA -0.151 4.330 4.480 0.000 0.000 0.264 316 M C 2.213 178.639 176.300 0.209 0.000 1.063 316 M CA 0.935 56.407 55.300 0.285 0.000 1.119 316 M CB -0.255 32.657 32.600 0.519 0.000 1.377 316 M HN 0.185 nan 8.290 nan 0.000 0.415 317 L N 0.680 121.943 121.223 0.067 0.000 2.046 317 L HA -0.159 4.181 4.340 0.000 0.000 0.208 317 L C 2.174 178.864 176.870 -0.300 0.000 1.077 317 L CA 1.604 56.155 54.840 -0.482 0.000 0.747 317 L CB -0.736 41.047 42.059 -0.461 0.000 0.896 317 L HN 0.194 nan 8.230 nan 0.000 0.432 318 L N -0.342 120.761 121.223 -0.200 0.000 2.046 318 L HA -0.195 4.145 4.340 0.000 0.000 0.208 318 L C 2.386 179.248 176.870 -0.013 0.000 1.077 318 L CA 1.772 56.505 54.840 -0.179 0.000 0.747 318 L CB -0.648 41.201 42.059 -0.351 0.000 0.896 318 L HN 0.396 nan 8.230 nan 0.000 0.432 319 E N -1.106 119.126 120.200 0.053 0.000 2.051 319 E HA -0.307 4.043 4.350 0.000 0.000 0.192 319 E C 2.141 178.800 176.600 0.099 0.000 0.991 319 E CA 1.359 57.839 56.400 0.133 0.000 0.799 319 E CB -0.146 29.624 29.700 0.116 0.000 0.748 319 E HN 0.473 nan 8.360 nan 0.000 0.449 320 Q N 0.392 120.213 119.800 0.035 0.000 2.020 320 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 320 Q C 1.853 177.887 176.000 0.056 0.000 0.982 320 Q CA 1.528 57.351 55.803 0.034 0.000 0.838 320 Q CB -0.466 28.234 28.738 -0.064 0.000 0.899 320 Q HN 0.297 nan 8.270 nan 0.000 0.423 321 F N 0.366 120.172 119.950 -0.240 0.000 2.091 321 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 321 F C 2.121 177.755 175.800 -0.277 0.000 1.103 321 F CA 2.040 59.747 58.000 -0.487 0.000 1.228 321 F CB -0.774 37.861 39.000 -0.608 0.000 0.984 321 F HN 0.051 nan 8.300 nan 0.000 0.477 322 S N 0.353 115.925 115.700 -0.214 0.000 2.370 322 S HA -0.236 4.234 4.470 0.000 0.000 0.226 322 S C 1.859 176.381 174.600 -0.130 0.000 1.033 322 S CA 1.482 59.569 58.200 -0.189 0.000 1.011 322 S CB -1.026 62.228 63.200 0.090 0.000 0.852 322 S HN 0.551 nan 8.310 nan 0.000 0.457 323 F N 2.757 122.624 119.950 -0.138 0.000 2.075 323 F HA -0.147 4.380 4.527 0.002 0.000 0.297 323 F C 1.930 177.670 175.800 -0.099 0.000 1.113 323 F CA 1.620 59.563 58.000 -0.095 0.000 1.218 323 F CB -0.290 38.679 39.000 -0.051 0.000 0.984 323 F HN 0.079 nan 8.300 nan 0.000 0.472 324 D N 0.263 120.709 120.400 0.077 0.000 2.178 324 D HA -0.138 4.502 4.640 0.000 0.000 0.202 324 D C 1.914 178.158 176.300 -0.093 0.000 0.974 324 D CA 1.211 55.231 54.000 0.034 0.000 0.841 324 D CB -0.184 40.669 40.800 0.088 0.000 0.953 324 D HN 0.343 nan 8.370 nan 0.000 0.478 325 I N 0.366 120.756 120.570 -0.300 0.000 3.883 325 I HA 0.110 4.280 4.170 0.000 0.000 0.326 325 I C 1.897 177.889 176.117 -0.209 0.000 1.283 325 I CA -0.076 61.030 61.300 -0.324 0.000 1.161 325 I CB -0.030 37.509 38.000 -0.767 0.000 1.012 325 I HN -0.180 nan 8.210 nan 0.000 0.421 326 A N 0.393 123.116 122.820 -0.163 0.000 1.903 326 A HA -0.317 4.004 4.320 0.000 0.000 0.219 326 A C 2.238 179.876 177.584 0.090 0.000 1.191 326 A CA 2.331 54.382 52.037 0.024 0.000 0.638 326 A CB -0.616 18.326 19.000 -0.096 0.000 0.823 326 A HN 0.497 nan 8.150 nan 0.000 0.451 327 E N -0.078 120.118 120.200 -0.007 0.000 2.051 327 E HA -0.192 4.158 4.350 0.000 0.000 0.192 327 E C 1.818 178.382 176.600 -0.060 0.000 0.991 327 E CA 1.952 58.343 56.400 -0.015 0.000 0.799 327 E CB -0.274 29.415 29.700 -0.019 0.000 0.748 327 E HN 0.670 nan 8.360 nan 0.000 0.449 328 E N -0.027 120.138 120.200 -0.059 0.000 2.072 328 E HA -0.013 4.337 4.350 0.000 0.000 0.190 328 E C 1.934 178.476 176.600 -0.096 0.000 0.982 328 E CA 1.196 57.559 56.400 -0.060 0.000 0.803 328 E CB -0.374 29.307 29.700 -0.031 0.000 0.755 328 E HN 0.381 nan 8.360 nan 0.000 0.453 329 A N 0.997 123.746 122.820 -0.119 0.000 1.972 329 A HA -0.198 4.122 4.320 0.000 0.000 0.219 329 A C 2.255 179.679 177.584 -0.266 0.000 1.169 329 A CA 1.776 53.733 52.037 -0.133 0.000 0.635 329 A CB -0.805 18.148 19.000 -0.078 0.000 0.810 329 A HN 0.330 nan 8.150 nan 0.000 0.446 330 S N -0.227 115.191 115.700 -0.469 0.000 2.447 330 S HA -0.099 4.371 4.470 0.000 0.000 0.233 330 S C 1.423 175.814 174.600 -0.349 0.000 1.006 330 S CA 1.396 59.160 58.200 -0.727 0.000 0.957 330 S CB -0.266 62.457 63.200 -0.796 0.000 0.773 330 S HN 0.636 nan 8.310 nan 0.000 0.507 331 K N 1.044 121.319 120.400 -0.208 0.000 2.358 331 K HA 0.290 4.610 4.320 0.000 0.000 0.197 331 K C 0.038 176.590 176.600 -0.081 0.000 1.025 331 K CA 0.079 56.294 56.287 -0.121 0.000 1.104 331 K CB 0.940 33.390 32.500 -0.083 0.000 0.855 331 K HN 0.496 nan 8.250 nan 0.000 0.531 332 V N -3.812 116.051 119.914 -0.084 0.000 3.102 332 V HA 0.228 4.349 4.120 0.000 0.000 0.312 332 V C 1.105 177.179 176.094 -0.035 0.000 1.135 332 V CA -1.297 60.977 62.300 -0.043 0.000 1.022 332 V CB 1.293 33.104 31.823 -0.020 0.000 1.056 332 V HN 0.136 nan 8.190 nan 0.000 0.436 333 c N 2.138 120.729 118.600 -0.014 0.000 2.453 333 c HA 0.336 4.906 4.570 0.000 0.000 0.277 333 c C 0.649 174.738 174.090 -0.001 0.000 1.262 333 c CA 0.894 57.222 56.329 -0.001 0.000 1.718 333 c CB -1.325 41.172 42.510 -0.023 0.000 2.031 333 c HN 0.711 nan 8.230 nan 0.000 0.480 334 L N -0.200 121.031 121.223 0.012 0.000 2.465 334 L HA 0.644 4.985 4.340 0.000 0.000 0.257 334 L C -0.650 176.274 176.870 0.090 0.000 0.988 334 L CA -0.385 54.490 54.840 0.058 0.000 0.827 334 L CB 1.847 43.955 42.059 0.081 0.000 1.397 334 L HN 0.144 nan 8.230 nan 0.000 0.410 335 A N 0.389 123.289 122.820 0.134 0.000 2.331 335 A HA 0.722 5.042 4.320 0.000 0.000 0.320 335 A C -1.628 176.142 177.584 0.309 0.000 1.138 335 A CA -0.300 51.856 52.037 0.199 0.000 0.790 335 A CB 0.888 19.949 19.000 0.101 0.000 1.206 335 A HN 0.784 nan 8.150 nan 0.000 0.470 336 H N 1.343 120.517 119.070 0.173 0.000 2.609 336 H HA 0.572 5.129 4.556 0.001 0.000 0.344 336 H C -1.195 173.995 175.328 -0.231 0.000 1.040 336 H CA -0.477 55.547 56.048 -0.042 0.000 1.216 336 H CB 1.425 31.139 29.762 -0.080 0.000 1.529 336 H HN 0.668 nan 8.280 nan 0.000 0.519 337 L N 5.404 126.048 121.223 -0.966 0.000 2.289 337 L HA 0.444 4.784 4.340 0.000 0.000 0.285 337 L C -1.657 174.788 176.870 -0.708 0.000 1.049 337 L CA -0.022 54.232 54.840 -0.976 0.000 0.804 337 L CB 0.018 41.031 42.059 -1.743 0.000 1.195 337 L HN 0.517 nan 8.230 nan 0.000 0.428 338 F N 3.931 123.700 119.950 -0.301 0.000 2.411 338 F HA 0.608 5.136 4.527 0.001 0.000 0.352 338 F C 0.629 176.347 175.800 -0.137 0.000 1.123 338 F CA -0.198 57.631 58.000 -0.284 0.000 1.044 338 F CB 1.937 40.522 39.000 -0.692 0.000 1.135 338 F HN 0.574 nan 8.300 nan 0.000 0.461 339 T N 2.188 116.875 114.554 0.222 0.000 2.831 339 T HA 0.468 4.818 4.350 0.000 0.000 0.287 339 T C -1.996 172.952 174.700 0.413 0.000 1.070 339 T CA -0.469 61.800 62.100 0.282 0.000 1.010 339 T CB 1.102 70.025 68.868 0.092 0.000 1.264 339 T HN 0.437 nan 8.240 nan 0.000 0.532 340 Y N 2.458 122.820 120.300 0.104 0.000 2.563 340 Y HA 0.429 4.980 4.550 0.002 0.000 0.351 340 Y C -0.801 175.011 175.900 -0.147 0.000 1.087 340 Y CA -0.496 57.602 58.100 -0.003 0.000 1.272 340 Y CB 0.341 38.815 38.460 0.022 0.000 1.095 340 Y HN 0.653 nan 8.280 nan 0.000 0.620 341 Q N 1.633 121.170 119.800 -0.438 0.000 2.309 341 Q HA 0.321 4.661 4.340 0.000 0.000 0.273 341 Q C -1.790 173.746 176.000 -0.774 0.000 1.040 341 Q CA -1.086 54.394 55.803 -0.540 0.000 0.834 341 Q CB 2.218 30.721 28.738 -0.391 0.000 1.345 341 Q HN 0.288 nan 8.270 nan 0.000 0.414 342 D N 2.762 122.831 120.400 -0.552 0.000 2.470 342 D HA 0.218 4.859 4.640 0.000 0.000 0.226 342 D C -0.906 175.192 176.300 -0.337 0.000 1.196 342 D CA -0.164 53.569 54.000 -0.445 0.000 0.979 342 D CB -0.141 40.466 40.800 -0.322 0.000 1.059 342 D HN 0.273 nan 8.370 nan 0.000 0.515 343 F N 1.557 121.425 119.950 -0.137 0.000 2.553 343 F HA 0.064 4.591 4.527 -0.001 0.000 0.356 343 F C 1.623 177.336 175.800 -0.145 0.000 1.142 343 F CA -0.220 57.722 58.000 -0.097 0.000 1.322 343 F CB 0.300 39.256 39.000 -0.073 0.000 1.126 343 F HN 0.152 nan 8.300 nan 0.000 0.599 344 D N 2.319 122.784 120.400 0.109 0.000 2.400 344 D HA 0.038 4.679 4.640 0.000 0.000 0.238 344 D C 0.703 176.990 176.300 -0.022 0.000 1.157 344 D CA 0.409 54.410 54.000 0.002 0.000 0.889 344 D CB 0.442 41.255 40.800 0.021 0.000 1.199 344 D HN 0.559 nan 8.370 nan 0.000 0.436 345 M N 0.729 120.298 119.600 -0.052 0.000 2.302 345 M HA -0.265 4.215 4.480 0.000 0.000 0.200 345 M C 0.874 177.175 176.300 0.000 0.000 0.366 345 M CA 0.890 56.189 55.300 -0.002 0.000 0.440 345 M CB -1.515 31.101 32.600 0.027 0.000 1.475 345 M HN 0.798 nan 8.290 nan 0.000 0.905 346 G N -1.213 107.503 108.800 -0.140 0.000 2.166 346 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 346 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 346 G C 0.133 175.039 174.900 0.010 0.000 0.986 346 G CA 0.544 45.610 45.100 -0.057 0.000 0.683 346 G HN 0.588 nan 8.290 nan 0.000 0.527 347 T N 0.244 114.810 114.554 0.020 0.000 2.916 347 T HA 0.426 4.776 4.350 0.000 0.000 0.303 347 T C 1.684 176.474 174.700 0.150 0.000 1.025 347 T CA 0.512 62.637 62.100 0.041 0.000 1.142 347 T CB 1.222 70.073 68.868 -0.027 0.000 0.947 347 T HN 0.238 nan 8.240 nan 0.000 0.544 348 L N 1.892 123.180 121.223 0.109 0.000 2.642 348 L HA 0.444 4.784 4.340 0.000 0.000 0.233 348 L C 1.264 178.242 176.870 0.180 0.000 1.077 348 L CA -0.016 54.925 54.840 0.168 0.000 0.879 348 L CB 0.383 42.500 42.059 0.098 0.000 1.151 348 L HN 0.817 nan 8.230 nan 0.000 0.495 349 G N -0.550 108.282 108.800 0.052 0.000 2.548 349 G HA2 0.566 4.527 3.960 0.000 0.000 0.301 349 G HA3 0.566 4.527 3.960 0.000 0.000 0.301 349 G C -2.418 172.425 174.900 -0.094 0.000 1.349 349 G CA -0.338 44.757 45.100 -0.008 0.000 0.792 349 G HN -0.203 nan 8.290 nan 0.000 0.481 350 L N -0.935 120.219 121.223 -0.115 0.000 2.653 350 L HA 0.890 5.231 4.340 0.000 0.000 0.257 350 L C -0.766 175.998 176.870 -0.175 0.000 0.969 350 L CA 0.273 55.019 54.840 -0.156 0.000 0.869 350 L CB 1.933 43.813 42.059 -0.297 0.000 1.439 350 L HN 1.948 nan 8.230 nan 0.000 0.414 351 A N 1.604 124.306 122.820 -0.198 0.000 2.608 351 A HA 0.729 5.049 4.320 0.000 0.000 0.292 351 A C -2.184 175.245 177.584 -0.257 0.000 1.066 351 A CA -0.478 51.438 52.037 -0.202 0.000 0.676 351 A CB 0.900 19.955 19.000 0.092 0.000 1.277 351 A HN 0.478 nan 8.150 nan 0.000 0.413 352 Y N 0.625 120.916 120.300 -0.016 0.000 2.299 352 Y HA 0.592 5.141 4.550 -0.001 0.000 0.326 352 Y C 1.152 177.047 175.900 -0.009 0.000 1.164 352 Y CA 0.435 58.507 58.100 -0.047 0.000 1.234 352 Y CB 1.362 39.794 38.460 -0.047 0.000 1.219 352 Y HN 1.812 nan 8.280 nan 0.000 0.497 353 G N 0.243 109.130 108.800 0.144 0.000 2.539 353 G HA2 0.475 4.435 3.960 0.000 0.000 0.686 353 G HA3 0.475 4.435 3.960 0.000 0.000 0.686 353 G C -0.220 174.724 174.900 0.074 0.000 1.258 353 G CA -0.244 44.909 45.100 0.088 0.000 0.846 353 G HN 1.523 nan 8.290 nan 0.000 0.647 362 G N -2.062 106.708 108.800 -0.051 0.000 2.316 362 G HA2 0.688 4.648 3.960 0.000 0.000 0.349 362 G HA3 0.688 4.648 3.960 0.000 0.000 0.349 362 G C 0.693 175.619 174.900 0.043 0.000 1.274 362 G CA 1.605 46.701 45.100 -0.007 0.000 1.018 362 G HN 3.144 nan 8.290 nan 0.000 0.486 363 G N -2.373 106.482 108.800 0.092 0.000 2.472 363 G HA2 0.428 4.388 3.960 0.000 0.000 0.205 363 G HA3 0.428 4.388 3.960 0.000 0.000 0.205 363 G C 0.705 175.610 174.900 0.009 0.000 1.270 363 G CA 1.047 46.184 45.100 0.061 0.000 0.974 363 G HN 2.499 nan 8.290 nan 0.000 0.542 364 V N -2.011 117.857 119.914 -0.077 0.000 2.752 364 V HA 0.331 4.452 4.120 0.000 0.000 0.306 364 V C 1.248 177.318 176.094 -0.040 0.000 1.099 364 V CA 0.091 62.332 62.300 -0.098 0.000 1.240 364 V CB -0.715 30.971 31.823 -0.227 0.000 0.887 364 V HN 2.529 nan 8.190 nan 0.000 0.499 365 c N 4.555 123.155 118.600 0.001 0.000 0.326 365 c HA -0.057 4.513 4.570 0.000 0.000 0.051 365 c C -1.652 172.436 174.090 -0.003 0.000 0.198 365 c CA -0.500 55.828 56.329 -0.002 0.000 0.847 365 c CB -1.819 40.678 42.510 -0.021 0.000 3.166 365 c HN 1.142 nan 8.230 nan 0.000 1.095 366 P HA 0.216 nan 4.420 nan 0.000 0.263 366 P C -0.594 176.764 177.300 0.096 0.000 1.195 366 P CA 0.750 63.854 63.100 0.007 0.000 0.762 366 P CB 0.595 32.156 31.700 -0.231 0.000 0.799 367 K N 2.922 123.425 120.400 0.172 0.000 2.450 367 K HA 0.537 4.857 4.320 0.000 0.000 0.257 367 K C -0.414 176.302 176.600 0.192 0.000 0.953 367 K CA -0.794 55.578 56.287 0.141 0.000 0.844 367 K CB 1.422 33.953 32.500 0.052 0.000 1.103 367 K HN 0.467 nan 8.250 nan 0.000 0.429 368 A N 3.707 126.636 122.820 0.182 0.000 2.462 368 A HA 0.129 4.449 4.320 0.000 0.000 0.243 368 A C -1.228 176.349 177.584 -0.010 0.000 1.076 368 A CA 0.079 52.103 52.037 -0.022 0.000 0.773 368 A CB -0.008 18.991 19.000 -0.000 0.000 1.010 368 A HN 0.764 nan 8.150 nan 0.000 0.493 369 Y N 2.005 122.171 120.300 -0.224 0.000 2.331 369 Y HA 0.444 4.994 4.550 0.001 0.000 0.326 369 Y C -1.084 174.738 175.900 -0.132 0.000 1.020 369 Y CA -0.961 57.048 58.100 -0.153 0.000 1.136 369 Y CB 1.100 39.443 38.460 -0.194 0.000 1.157 369 Y HN 0.699 nan 8.280 nan 0.000 0.444 370 Y N 5.469 125.322 120.300 -0.744 0.000 2.480 370 Y HA 0.269 4.820 4.550 0.001 0.000 0.341 370 Y C 0.183 175.622 175.900 -0.768 0.000 1.031 370 Y CA 0.155 57.910 58.100 -0.576 0.000 1.295 370 Y CB 0.737 38.975 38.460 -0.370 0.000 1.162 370 Y HN 0.607 nan 8.280 nan 0.000 0.523 371 S N 8.863 123.984 115.700 -0.964 0.000 2.411 371 S HA 0.261 4.731 4.470 0.000 0.000 0.304 371 S C -1.710 172.470 174.600 -0.701 0.000 1.098 371 S CA -1.484 56.390 58.200 -0.544 0.000 1.068 371 S CB 0.578 63.699 63.200 -0.131 0.000 1.032 371 S HN 0.650 nan 8.310 nan 0.000 0.511 372 P HA -0.094 nan 4.420 nan 0.000 0.217 372 P C 1.446 178.672 177.300 -0.123 0.000 1.150 372 P CA 0.641 63.619 63.100 -0.203 0.000 0.832 372 P CB 0.091 31.776 31.700 -0.026 0.000 0.787 373 V N -0.035 119.824 119.914 -0.092 0.000 2.323 373 V HA -0.112 4.008 4.120 0.000 0.000 0.244 373 V C 2.566 178.612 176.094 -0.081 0.000 1.041 373 V CA 2.507 64.767 62.300 -0.066 0.000 1.025 373 V CB -1.830 29.961 31.823 -0.054 0.000 0.656 373 V HN 0.159 nan 8.190 nan 0.000 0.451 374 G N -1.119 107.639 108.800 -0.070 0.000 2.534 374 G HA2 -0.129 3.832 3.960 0.000 0.000 0.217 374 G HA3 -0.129 3.832 3.960 0.000 0.000 0.217 374 G C 0.872 175.854 174.900 0.138 0.000 1.128 374 G CA 0.401 45.566 45.100 0.110 0.000 0.784 374 G HN 0.418 nan 8.290 nan 0.000 0.542 375 K N -0.695 119.644 120.400 -0.100 0.000 3.129 375 K HA -0.194 4.127 4.320 0.000 0.000 0.273 375 K C 0.273 176.860 176.600 -0.021 0.000 1.123 375 K CA 1.706 57.953 56.287 -0.067 0.000 0.800 375 K CB -2.071 30.468 32.500 0.064 0.000 1.238 375 K HN 0.817 nan 8.250 nan 0.000 0.492 376 K N -1.546 118.730 120.400 -0.208 0.000 2.617 376 K HA 0.388 4.708 4.320 0.000 0.000 0.293 376 K C -1.000 175.475 176.600 -0.207 0.000 1.034 376 K CA -1.082 55.157 56.287 -0.080 0.000 0.884 376 K CB 0.838 33.276 32.500 -0.102 0.000 1.541 376 K HN -0.176 nan 8.250 nan 0.000 0.409 377 N N 1.202 119.824 118.700 -0.131 0.000 2.514 377 N HA 0.329 5.069 4.740 0.000 0.000 0.277 377 N C -0.267 174.939 175.510 -0.507 0.000 1.126 377 N CA -0.272 52.602 53.050 -0.293 0.000 0.978 377 N CB 0.639 38.956 38.487 -0.283 0.000 1.106 377 N HN 0.579 nan 8.380 nan 0.000 0.461 378 I N -1.210 119.053 120.570 -0.512 0.000 2.910 378 I HA 0.583 4.753 4.170 0.000 0.000 0.310 378 I C -1.138 174.573 176.117 -0.676 0.000 1.043 378 I CA -0.959 60.060 61.300 -0.470 0.000 1.053 378 I CB 1.343 39.263 38.000 -0.132 0.000 1.242 378 I HN 0.218 nan 8.210 nan 0.000 0.452 379 Y N 2.449 122.722 120.300 -0.046 0.000 2.429 379 Y HA 0.539 5.089 4.550 0.001 0.000 0.342 379 Y C 0.284 176.163 175.900 -0.035 0.000 1.004 379 Y CA -0.850 57.228 58.100 -0.037 0.000 1.075 379 Y CB 1.834 40.266 38.460 -0.046 0.000 1.214 379 Y HN 0.401 nan 8.280 nan 0.000 0.455 380 L N 2.615 123.879 121.223 0.068 0.000 2.653 380 L HA 0.114 4.454 4.340 0.000 0.000 0.232 380 L C 0.479 177.458 176.870 0.182 0.000 1.169 380 L CA -0.079 54.758 54.840 -0.006 0.000 0.951 380 L CB -0.449 41.458 42.059 -0.253 0.000 1.181 380 L HN 0.614 nan 8.230 nan 0.000 0.460 381 N N 0.094 118.892 118.700 0.164 0.000 3.052 381 N HA 0.038 4.779 4.740 0.000 0.000 0.302 381 N C -0.275 175.326 175.510 0.152 0.000 1.332 381 N CA -0.108 53.020 53.050 0.130 0.000 1.129 381 N CB 0.108 38.637 38.487 0.070 0.000 1.436 381 N HN 0.214 nan 8.380 nan 0.000 0.536 382 S N -1.984 113.844 115.700 0.214 0.000 2.595 382 S HA 0.954 5.424 4.470 0.000 0.000 0.281 382 S C -0.156 174.474 174.600 0.050 0.000 1.117 382 S CA -0.650 57.655 58.200 0.175 0.000 0.873 382 S CB 2.281 65.596 63.200 0.192 0.000 1.108 382 S HN 0.479 nan 8.310 nan 0.000 0.477 383 G N -0.113 108.657 108.800 -0.050 0.000 2.623 383 G HA2 0.653 4.613 3.960 0.000 0.000 0.290 383 G HA3 0.653 4.613 3.960 0.000 0.000 0.290 383 G C -1.851 172.548 174.900 -0.835 0.000 1.437 383 G CA -0.517 44.422 45.100 -0.269 0.000 0.798 383 G HN 1.558 nan 8.290 nan 0.000 0.488 384 L N -2.537 118.203 121.223 -0.805 0.000 2.465 384 L HA 0.973 5.313 4.340 0.000 0.000 0.257 384 L C -0.616 175.986 176.870 -0.446 0.000 0.988 384 L CA -0.758 53.531 54.840 -0.919 0.000 0.827 384 L CB 1.935 43.624 42.059 -0.618 0.000 1.397 384 L HN 0.472 nan 8.230 nan 0.000 0.410 385 T N 0.905 115.239 114.554 -0.368 0.000 2.881 385 T HA 0.617 4.967 4.350 0.000 0.000 0.290 385 T C -0.840 173.914 174.700 0.089 0.000 1.000 385 T CA -0.492 61.590 62.100 -0.031 0.000 0.978 385 T CB 1.586 70.444 68.868 -0.017 0.000 0.997 385 T HN 0.812 nan 8.240 nan 0.000 0.443 386 S N 1.239 117.065 115.700 0.210 0.000 2.475 386 S HA 0.489 4.959 4.470 0.000 0.000 0.298 386 S C 1.042 175.749 174.600 0.178 0.000 1.119 386 S CA -0.592 57.706 58.200 0.163 0.000 1.085 386 S CB 0.759 63.947 63.200 -0.020 0.000 1.028 386 S HN 0.828 nan 8.310 nan 0.000 0.489 387 T N 1.125 115.815 114.554 0.227 0.000 3.186 387 T HA 0.345 4.695 4.350 0.000 0.000 0.257 387 T C 0.182 174.878 174.700 -0.006 0.000 1.029 387 T CA -0.295 61.942 62.100 0.228 0.000 0.916 387 T CB -0.247 68.849 68.868 0.379 0.000 1.041 387 T HN 0.472 nan 8.240 nan 0.000 0.562 388 K N 1.336 121.520 120.400 -0.359 0.000 2.244 388 K HA 0.546 4.867 4.320 0.000 0.000 0.260 388 K C -1.573 174.823 176.600 -0.340 0.000 0.951 388 K CA -0.707 55.193 56.287 -0.646 0.000 0.826 388 K CB 0.974 32.622 32.500 -1.420 0.000 1.108 388 K HN 0.097 nan 8.250 nan 0.000 0.433 389 N N 2.624 121.207 118.700 -0.194 0.000 2.406 389 N HA 0.212 4.952 4.740 0.000 0.000 0.283 389 N C -1.733 173.785 175.510 0.014 0.000 1.074 389 N CA -0.256 52.721 53.050 -0.121 0.000 0.916 389 N CB 0.511 39.010 38.487 0.021 0.000 1.639 389 N HN 0.616 nan 8.380 nan 0.000 0.485 390 Y N 1.672 121.925 120.300 -0.078 0.000 3.078 390 Y HA -0.197 4.353 4.550 -0.001 0.000 0.202 390 Y C 1.469 177.330 175.900 -0.065 0.000 1.322 390 Y CA 1.302 59.368 58.100 -0.056 0.000 1.118 390 Y CB -1.629 36.814 38.460 -0.029 0.000 1.343 390 Y HN 0.916 nan 8.280 nan 0.000 0.499 391 G N -0.227 108.559 108.800 -0.022 0.000 2.166 391 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 391 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 391 G C 0.161 175.049 174.900 -0.020 0.000 0.986 391 G CA 0.891 45.968 45.100 -0.038 0.000 0.683 391 G HN 0.914 nan 8.290 nan 0.000 0.527 392 K N -1.471 118.918 120.400 -0.018 0.000 2.533 392 K HA 0.706 5.026 4.320 0.000 0.000 0.272 392 K C -0.428 176.193 176.600 0.035 0.000 0.985 392 K CA -0.627 55.679 56.287 0.031 0.000 0.876 392 K CB 0.832 33.362 32.500 0.051 0.000 1.452 392 K HN -0.014 nan 8.250 nan 0.000 0.439 393 T N 2.728 117.362 114.554 0.134 0.000 2.834 393 T HA 0.204 4.554 4.350 0.000 0.000 0.298 393 T C 0.666 175.439 174.700 0.122 0.000 0.966 393 T CA -0.574 61.641 62.100 0.192 0.000 1.141 393 T CB -0.228 68.765 68.868 0.210 0.000 0.905 393 T HN 0.546 nan 8.240 nan 0.000 0.535 394 I N 1.627 122.269 120.570 0.121 0.000 2.882 394 I HA 0.338 4.508 4.170 0.000 0.000 0.286 394 I C 0.196 176.397 176.117 0.141 0.000 1.139 394 I CA -0.829 60.543 61.300 0.120 0.000 1.379 394 I CB 0.323 38.398 38.000 0.124 0.000 1.410 394 I HN 0.451 nan 8.210 nan 0.000 0.594 395 L N 3.313 124.605 121.223 0.115 0.000 2.473 395 L HA 0.057 4.397 4.340 0.000 0.000 0.268 395 L C 2.028 178.980 176.870 0.137 0.000 1.215 395 L CA 0.207 55.111 54.840 0.108 0.000 0.823 395 L CB 0.819 42.922 42.059 0.073 0.000 1.099 395 L HN 0.903 nan 8.230 nan 0.000 0.483 396 T N -1.575 113.054 114.554 0.124 0.000 2.788 396 T HA -0.196 4.154 4.350 0.000 0.000 0.268 396 T C 1.570 176.313 174.700 0.072 0.000 1.044 396 T CA 1.355 63.518 62.100 0.106 0.000 1.139 396 T CB -0.251 68.631 68.868 0.024 0.000 0.867 396 T HN 0.743 nan 8.240 nan 0.000 0.454 397 K N 1.426 121.858 120.400 0.053 0.000 2.147 397 K HA -0.120 4.201 4.320 0.000 0.000 0.205 397 K C 2.101 178.738 176.600 0.062 0.000 1.049 397 K CA 1.651 57.962 56.287 0.041 0.000 0.936 397 K CB -0.267 32.248 32.500 0.025 0.000 0.722 397 K HN 0.491 nan 8.250 nan 0.000 0.446 398 E N 0.973 121.222 120.200 0.083 0.000 2.076 398 E HA -0.083 4.267 4.350 0.000 0.000 0.190 398 E C 2.243 178.922 176.600 0.131 0.000 0.979 398 E CA 0.859 57.317 56.400 0.096 0.000 0.807 398 E CB -0.141 29.616 29.700 0.097 0.000 0.761 398 E HN 0.490 nan 8.360 nan 0.000 0.454 399 A N 1.893 124.818 122.820 0.176 0.000 1.908 399 A HA -0.241 4.079 4.320 0.000 0.000 0.218 399 A C 1.630 179.346 177.584 0.220 0.000 1.181 399 A CA 1.880 54.068 52.037 0.250 0.000 0.627 399 A CB -0.467 18.755 19.000 0.370 0.000 0.818 399 A HN 0.088 nan 8.150 nan 0.000 0.445 400 D N 0.207 120.695 120.400 0.147 0.000 2.123 400 D HA -0.145 4.495 4.640 0.000 0.000 0.196 400 D C 1.881 178.253 176.300 0.120 0.000 0.992 400 D CA 1.236 55.304 54.000 0.114 0.000 0.833 400 D CB -0.384 40.452 40.800 0.060 0.000 0.954 400 D HN 0.493 nan 8.370 nan 0.000 0.455 401 L N 0.067 121.351 121.223 0.102 0.000 2.093 401 L HA -0.110 4.230 4.340 0.000 0.000 0.208 401 L C 2.456 179.407 176.870 0.136 0.000 1.085 401 L CA 0.423 55.318 54.840 0.091 0.000 0.755 401 L CB -0.410 41.688 42.059 0.064 0.000 0.904 401 L HN -0.042 nan 8.230 nan 0.000 0.435 402 V N -0.354 119.650 119.914 0.151 0.000 2.237 402 V HA -0.285 3.835 4.120 0.000 0.000 0.245 402 V C 2.588 178.814 176.094 0.219 0.000 1.046 402 V CA 2.495 64.896 62.300 0.169 0.000 1.007 402 V CB -0.909 31.018 31.823 0.172 0.000 0.638 402 V HN 0.450 nan 8.190 nan 0.000 0.445 403 T N -0.325 114.356 114.554 0.211 0.000 2.720 403 T HA -0.212 4.139 4.350 0.000 0.000 0.268 403 T C 1.938 176.743 174.700 0.176 0.000 1.037 403 T CA 2.096 64.285 62.100 0.149 0.000 1.144 403 T CB -0.471 68.505 68.868 0.180 0.000 0.864 403 T HN 0.576 nan 8.240 nan 0.000 0.444 404 T N 0.628 115.311 114.554 0.216 0.000 2.684 404 T HA -0.175 4.175 4.350 0.000 0.000 0.267 404 T C 1.738 176.627 174.700 0.316 0.000 1.036 404 T CA 1.846 64.120 62.100 0.290 0.000 1.148 404 T CB -0.492 68.447 68.868 0.120 0.000 0.863 404 T HN 0.645 nan 8.240 nan 0.000 0.436 405 H N 1.079 120.234 119.070 0.142 0.000 2.321 405 H HA -0.076 4.480 4.556 0.000 0.000 0.300 405 H C 2.324 177.746 175.328 0.155 0.000 1.087 405 H CA 1.670 57.791 56.048 0.121 0.000 1.319 405 H CB 0.104 29.925 29.762 0.100 0.000 1.379 405 H HN 0.144 nan 8.280 nan 0.000 0.501 406 E N 0.655 121.098 120.200 0.404 0.000 2.072 406 E HA -0.129 4.222 4.350 0.000 0.000 0.191 406 E C 2.553 179.355 176.600 0.336 0.000 0.985 406 E CA 0.883 57.527 56.400 0.407 0.000 0.801 406 E CB -0.356 29.579 29.700 0.392 0.000 0.750 406 E HN 0.559 nan 8.360 nan 0.000 0.452 407 L N 0.342 121.739 121.223 0.291 0.000 2.201 407 L HA -0.061 4.279 4.340 0.000 0.000 0.212 407 L C 2.376 179.531 176.870 0.476 0.000 1.105 407 L CA 0.961 55.992 54.840 0.318 0.000 0.775 407 L CB -0.669 41.475 42.059 0.141 0.000 0.913 407 L HN 0.178 nan 8.230 nan 0.000 0.440 408 G N -0.964 108.103 108.800 0.446 0.000 2.421 408 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 408 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 408 G C 1.370 176.383 174.900 0.188 0.000 1.171 408 G CA 0.466 45.788 45.100 0.370 0.000 0.775 408 G HN 0.340 nan 8.290 nan 0.000 0.543 409 H N 0.697 119.862 119.070 0.159 0.000 2.319 409 H HA -0.053 4.503 4.556 0.001 0.000 0.299 409 H C 2.609 178.012 175.328 0.124 0.000 1.092 409 H CA 1.450 57.548 56.048 0.085 0.000 1.302 409 H CB -0.523 29.265 29.762 0.043 0.000 1.373 409 H HN 0.441 nan 8.280 nan 0.000 0.497 410 N N -0.072 118.814 118.700 0.310 0.000 2.104 410 N HA -0.149 4.591 4.740 0.000 0.000 0.190 410 N C 1.283 176.874 175.510 0.135 0.000 1.024 410 N CA 0.693 53.874 53.050 0.218 0.000 0.853 410 N CB -0.182 38.446 38.487 0.234 0.000 1.008 410 N HN 0.101 nan 8.380 nan 0.000 0.424 411 F N -0.229 119.765 119.950 0.073 0.000 2.699 411 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 411 F C 1.836 177.588 175.800 -0.081 0.000 1.154 411 F CA 0.732 58.728 58.000 -0.007 0.000 1.457 411 F CB 0.193 39.183 39.000 -0.017 0.000 1.106 411 F HN 0.124 nan 8.300 nan 0.000 0.585 412 G N -0.604 108.253 108.800 0.095 0.000 2.192 412 G HA2 -0.070 3.890 3.960 0.000 0.000 0.193 412 G HA3 -0.070 3.890 3.960 0.000 0.000 0.193 412 G C 0.288 175.212 174.900 0.040 0.000 0.999 412 G CA -0.297 44.823 45.100 0.032 0.000 0.659 412 G HN 0.554 nan 8.290 nan 0.000 0.503 413 A N 0.209 123.060 122.820 0.052 0.000 2.388 413 A HA 0.711 5.031 4.320 0.000 0.000 0.257 413 A C 0.443 178.074 177.584 0.077 0.000 1.095 413 A CA 0.209 52.269 52.037 0.037 0.000 0.791 413 A CB 0.504 19.516 19.000 0.020 0.000 1.029 413 A HN 0.447 nan 8.150 nan 0.000 0.489 414 E N -0.116 120.126 120.200 0.069 0.000 2.302 414 E HA 0.287 4.637 4.350 0.000 0.000 0.255 414 E C -0.651 176.008 176.600 0.099 0.000 1.099 414 E CA -0.607 55.836 56.400 0.071 0.000 0.929 414 E CB 0.551 30.280 29.700 0.048 0.000 1.203 414 E HN 0.832 nan 8.360 nan 0.000 0.459 415 H N 0.368 119.525 119.070 0.145 0.000 2.690 415 H HA 0.032 4.587 4.556 -0.001 0.000 0.365 415 H C -0.573 174.804 175.328 0.081 0.000 1.142 415 H CA -0.563 55.548 56.048 0.104 0.000 1.417 415 H CB 0.566 30.387 29.762 0.097 0.000 1.446 415 H HN 0.230 nan 8.280 nan 0.000 0.599 416 D N 4.303 124.848 120.400 0.241 0.000 2.383 416 D HA 0.066 4.706 4.640 0.000 0.000 0.252 416 D C -2.054 174.346 176.300 0.167 0.000 1.166 416 D CA -1.106 53.024 54.000 0.216 0.000 0.879 416 D CB 1.010 41.999 40.800 0.316 0.000 1.164 416 D HN 0.372 nan 8.370 nan 0.000 0.462 417 P HA 0.207 nan 4.420 nan 0.000 0.284 417 P C 0.189 177.583 177.300 0.156 0.000 1.258 417 P CA -0.476 62.694 63.100 0.115 0.000 0.824 417 P CB 1.393 33.148 31.700 0.091 0.000 1.038 418 D N 2.004 122.493 120.400 0.147 0.000 2.144 418 D HA -0.094 4.546 4.640 0.000 0.000 0.199 418 D C 2.140 178.507 176.300 0.111 0.000 0.984 418 D CA 1.655 55.753 54.000 0.163 0.000 0.834 418 D CB -0.777 40.107 40.800 0.139 0.000 0.955 418 D HN 0.622 nan 8.370 nan 0.000 0.465 419 G N -0.315 108.537 108.800 0.087 0.000 2.586 419 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 419 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 419 G C 0.536 175.476 174.900 0.067 0.000 1.128 419 G CA 0.134 45.274 45.100 0.067 0.000 0.774 419 G HN 0.242 nan 8.290 nan 0.000 0.543 420 L N 0.765 122.039 121.223 0.084 0.000 2.408 420 L HA 0.413 4.753 4.340 0.000 0.000 0.257 420 L C 1.571 178.498 176.870 0.094 0.000 1.053 420 L CA -0.734 54.154 54.840 0.080 0.000 0.922 420 L CB 1.534 43.639 42.059 0.077 0.000 1.261 420 L HN 0.064 nan 8.230 nan 0.000 0.458 421 A N 1.575 124.441 122.820 0.077 0.000 1.948 421 A HA -0.228 4.093 4.320 0.000 0.000 0.220 421 A C 2.141 179.782 177.584 0.095 0.000 1.177 421 A CA 2.032 54.113 52.037 0.074 0.000 0.636 421 A CB -0.213 18.817 19.000 0.051 0.000 0.815 421 A HN 0.826 nan 8.150 nan 0.000 0.449 422 E N -0.712 119.542 120.200 0.090 0.000 2.118 422 E HA -0.221 4.129 4.350 0.000 0.000 0.195 422 E C 1.602 178.301 176.600 0.165 0.000 0.992 422 E CA 1.697 58.160 56.400 0.104 0.000 0.804 422 E CB -0.238 29.499 29.700 0.061 0.000 0.741 422 E HN 0.658 nan 8.360 nan 0.000 0.458 423 c N -0.174 118.514 118.600 0.147 0.000 2.673 423 c HA 0.429 4.999 4.570 0.000 0.000 0.264 423 c C 1.152 175.434 174.090 0.320 0.000 1.304 423 c CA 0.146 56.582 56.329 0.177 0.000 1.727 423 c CB -0.057 42.520 42.510 0.111 0.000 1.932 423 c HN 0.400 nan 8.230 nan 0.000 0.563 424 A N 1.183 124.150 122.820 0.245 0.000 3.216 424 A HA 0.582 4.903 4.320 0.000 0.000 0.321 424 A C -2.852 174.761 177.584 0.048 0.000 1.042 424 A CA -0.698 51.447 52.037 0.181 0.000 0.838 424 A CB 0.062 19.214 19.000 0.253 0.000 1.136 424 A HN 0.211 nan 8.150 nan 0.000 0.483 425 P HA 0.188 nan 4.420 nan 0.000 0.273 425 P C -0.152 177.072 177.300 -0.127 0.000 1.250 425 P CA -0.398 62.673 63.100 -0.048 0.000 0.793 425 P CB 0.644 32.301 31.700 -0.072 0.000 1.011 426 N N 1.029 119.669 118.700 -0.100 0.000 2.381 426 N HA 0.024 4.764 4.740 0.000 0.000 0.254 426 N C 1.296 176.712 175.510 -0.157 0.000 1.264 426 N CA -0.253 52.725 53.050 -0.119 0.000 0.942 426 N CB 0.199 38.645 38.487 -0.070 0.000 1.190 426 N HN 0.393 nan 8.380 nan 0.000 0.495 427 E N 0.701 120.789 120.200 -0.186 0.000 2.118 427 E HA -0.186 4.164 4.350 0.000 0.000 0.195 427 E C 1.020 177.592 176.600 -0.047 0.000 0.992 427 E CA 1.147 57.411 56.400 -0.226 0.000 0.804 427 E CB -0.259 29.293 29.700 -0.247 0.000 0.741 427 E HN 0.660 nan 8.360 nan 0.000 0.458 428 D N 0.526 120.907 120.400 -0.031 0.000 2.219 428 D HA -0.160 4.481 4.640 0.000 0.000 0.205 428 D C 1.133 177.428 176.300 -0.009 0.000 0.970 428 D CA 0.608 54.606 54.000 -0.003 0.000 0.851 428 D CB -0.149 40.646 40.800 -0.009 0.000 0.943 428 D HN 0.155 nan 8.370 nan 0.000 0.488 429 Q N 0.068 119.848 119.800 -0.032 0.000 2.280 429 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 429 Q C 1.178 177.141 176.000 -0.060 0.000 0.903 429 Q CA 0.621 56.402 55.803 -0.036 0.000 0.948 429 Q CB 1.020 29.737 28.738 -0.034 0.000 1.058 429 Q HN 0.592 nan 8.270 nan 0.000 0.493 430 G N -0.221 108.551 108.800 -0.046 0.000 2.195 430 G HA2 -0.146 3.814 3.960 0.000 0.000 0.224 430 G HA3 -0.146 3.814 3.960 0.000 0.000 0.224 430 G C 0.550 175.386 174.900 -0.107 0.000 0.990 430 G CA -0.052 45.017 45.100 -0.052 0.000 0.639 430 G HN 0.818 nan 8.290 nan 0.000 0.514 431 G N -0.249 108.426 108.800 -0.209 0.000 2.660 431 G HA2 0.169 4.129 3.960 0.000 0.000 0.215 431 G HA3 0.169 4.129 3.960 0.000 0.000 0.215 431 G C -0.135 174.529 174.900 -0.393 0.000 1.345 431 G CA 0.116 45.007 45.100 -0.349 0.000 0.877 431 G HN 0.898 nan 8.290 nan 0.000 0.549 432 K N -0.463 119.702 120.400 -0.392 0.000 2.168 432 K HA 0.495 4.815 4.320 0.000 0.000 0.258 432 K C -0.006 176.427 176.600 -0.278 0.000 1.010 432 K CA -0.130 55.948 56.287 -0.348 0.000 0.929 432 K CB 0.338 32.541 32.500 -0.494 0.000 0.998 432 K HN 0.443 nan 8.250 nan 0.000 0.479 433 Y N -0.567 119.733 120.300 -0.000 0.000 2.392 433 Y HA 0.021 4.571 4.550 -0.000 0.000 0.323 433 Y C 1.814 177.740 175.900 0.044 0.000 1.291 433 Y CA -0.218 57.891 58.100 0.014 0.000 1.345 433 Y CB 0.541 39.029 38.460 0.046 0.000 1.320 433 Y HN 0.304 nan 8.280 nan 0.000 0.518 434 V N 1.367 121.361 119.914 0.132 0.000 2.469 434 V HA -0.262 3.859 4.120 0.000 0.000 0.251 434 V C 1.534 177.771 176.094 0.238 0.000 1.064 434 V CA 1.833 64.166 62.300 0.056 0.000 1.066 434 V CB -0.341 31.347 31.823 -0.225 0.000 0.667 434 V HN 0.707 nan 8.190 nan 0.000 0.461 435 M N -0.910 118.820 119.600 0.218 0.000 2.633 435 M HA 0.129 4.609 4.480 0.000 0.000 0.226 435 M C 0.358 176.853 176.300 0.324 0.000 1.137 435 M CA -0.526 54.895 55.300 0.203 0.000 1.020 435 M CB -1.500 31.178 32.600 0.130 0.000 1.675 435 M HN 0.399 nan 8.290 nan 0.000 0.500 436 Y N 3.436 123.857 120.300 0.201 0.000 2.610 436 Y HA 0.057 4.607 4.550 0.001 0.000 0.332 436 Y C -1.251 174.639 175.900 -0.017 0.000 1.201 436 Y CA -1.260 56.899 58.100 0.099 0.000 1.465 436 Y CB 0.531 39.024 38.460 0.055 0.000 1.283 436 Y HN 0.093 nan 8.280 nan 0.000 0.563 437 P HA -0.120 nan 4.420 nan 0.000 0.220 437 P C -0.273 176.789 177.300 -0.397 0.000 1.148 437 P CA 1.431 64.045 63.100 -0.811 0.000 0.803 437 P CB 0.305 31.575 31.700 -0.717 0.000 0.782 438 I N 0.020 120.465 120.570 -0.209 0.000 2.359 438 I HA 0.263 4.433 4.170 0.000 0.000 0.294 438 I C 0.769 176.949 176.117 0.105 0.000 0.987 438 I CA -1.704 59.605 61.300 0.016 0.000 1.225 438 I CB 0.849 38.930 38.000 0.135 0.000 1.366 438 I HN -0.149 nan 8.210 nan 0.000 0.466 439 A N 6.460 129.298 122.820 0.030 0.000 3.048 439 A HA 0.294 4.614 4.320 0.000 0.000 0.264 439 A C 1.446 179.065 177.584 0.058 0.000 1.796 439 A CA -0.230 51.829 52.037 0.037 0.000 1.445 439 A CB -0.818 18.195 19.000 0.023 0.000 1.074 439 A HN 0.709 nan 8.150 nan 0.000 0.621 440 V N -0.275 119.681 119.914 0.071 0.000 2.295 440 V HA -0.178 3.943 4.120 0.000 0.000 0.246 440 V C 1.515 177.609 176.094 -0.001 0.000 1.049 440 V CA 2.463 64.780 62.300 0.029 0.000 1.024 440 V CB -1.104 30.703 31.823 -0.026 0.000 0.648 440 V HN 0.672 nan 8.190 nan 0.000 0.447 441 S N -0.756 114.946 115.700 0.002 0.000 3.385 441 S HA 0.671 5.142 4.470 0.000 0.000 0.176 441 S C 1.542 176.169 174.600 0.046 0.000 0.851 441 S CA 0.556 58.772 58.200 0.027 0.000 1.039 441 S CB 0.571 63.797 63.200 0.043 0.000 1.241 441 S HN 1.539 nan 8.310 nan 0.000 0.859 442 G N 2.052 110.883 108.800 0.052 0.000 2.205 442 G HA2 -0.157 3.803 3.960 0.000 0.000 0.180 442 G HA3 -0.157 3.803 3.960 0.000 0.000 0.180 442 G C 0.235 175.154 174.900 0.030 0.000 1.004 442 G CA 0.628 45.752 45.100 0.040 0.000 0.670 442 G HN 0.674 nan 8.290 nan 0.000 0.496 443 D N -0.582 119.846 120.400 0.046 0.000 2.500 443 D HA 0.127 4.767 4.640 0.000 0.000 0.218 443 D C 0.243 176.468 176.300 -0.126 0.000 1.140 443 D CA -0.044 53.937 54.000 -0.032 0.000 0.830 443 D CB -0.213 40.553 40.800 -0.057 0.000 1.055 443 D HN 0.473 nan 8.370 nan 0.000 0.512 444 H N 1.252 120.280 119.070 -0.070 0.000 2.482 444 H HA 0.136 4.693 4.556 0.001 0.000 0.344 444 H C 0.829 176.096 175.328 -0.102 0.000 1.151 444 H CA -0.206 55.787 56.048 -0.092 0.000 1.300 444 H CB 2.585 32.276 29.762 -0.118 0.000 1.494 444 H HN 0.080 nan 8.280 nan 0.000 0.542 445 E N 1.857 122.042 120.200 -0.026 0.000 2.070 445 E HA -0.223 4.128 4.350 0.000 0.000 0.197 445 E C 0.997 177.549 176.600 -0.080 0.000 1.004 445 E CA 1.227 57.594 56.400 -0.055 0.000 0.805 445 E CB 0.230 29.897 29.700 -0.054 0.000 0.744 445 E HN 0.501 nan 8.360 nan 0.000 0.451 446 N N 0.665 119.268 118.700 -0.162 0.000 2.381 446 N HA -0.103 4.637 4.740 0.000 0.000 0.182 446 N C 1.175 176.565 175.510 -0.201 0.000 1.025 446 N CA 0.807 53.660 53.050 -0.329 0.000 0.888 446 N CB -0.483 37.482 38.487 -0.870 0.000 0.965 446 N HN 0.311 nan 8.380 nan 0.000 0.438 447 N N 0.889 119.518 118.700 -0.118 0.000 2.132 447 N HA -0.151 4.589 4.740 0.000 0.000 0.191 447 N C 0.970 176.452 175.510 -0.047 0.000 1.015 447 N CA 0.998 54.014 53.050 -0.056 0.000 0.864 447 N CB -0.031 38.447 38.487 -0.016 0.000 1.006 447 N HN 0.330 nan 8.380 nan 0.000 0.430 448 K N -0.545 119.821 120.400 -0.056 0.000 2.444 448 K HA 0.141 4.461 4.320 0.000 0.000 0.193 448 K C 0.132 176.648 176.600 -0.140 0.000 1.024 448 K CA 0.285 56.525 56.287 -0.080 0.000 1.077 448 K CB 0.381 32.850 32.500 -0.050 0.000 0.833 448 K HN 0.129 nan 8.250 nan 0.000 0.517 449 M N 0.152 119.706 119.600 -0.076 0.000 2.644 449 M HA 0.328 4.808 4.480 0.000 0.000 0.316 449 M C -0.326 175.948 176.300 -0.042 0.000 1.200 449 M CA -0.816 54.461 55.300 -0.039 0.000 0.944 449 M CB 0.794 33.480 32.600 0.144 0.000 1.691 449 M HN -0.210 nan 8.290 nan 0.000 0.471 450 F N 0.620 120.576 119.950 0.010 0.000 2.396 450 F HA 0.278 4.805 4.527 -0.000 0.000 0.343 450 F C 1.281 176.886 175.800 -0.325 0.000 1.104 450 F CA -0.151 57.812 58.000 -0.063 0.000 1.161 450 F CB 0.910 39.875 39.000 -0.057 0.000 1.146 450 F HN 0.597 nan 8.300 nan 0.000 0.522 451 S N 2.234 117.741 115.700 -0.321 0.000 2.617 451 S HA 0.063 4.533 4.470 0.000 0.000 0.259 451 S C 0.960 175.370 174.600 -0.316 0.000 1.301 451 S CA -0.716 56.970 58.200 -0.856 0.000 0.984 451 S CB 0.779 63.708 63.200 -0.451 0.000 0.954 451 S HN 0.637 nan 8.310 nan 0.000 0.572 452 Q N -0.149 119.485 119.800 -0.277 0.000 2.224 452 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 452 Q C 2.423 178.407 176.000 -0.027 0.000 0.970 452 Q CA 1.174 56.914 55.803 -0.105 0.000 0.865 452 Q CB -1.151 27.542 28.738 -0.075 0.000 0.922 452 Q HN 0.825 nan 8.270 nan 0.000 0.445 453 c N 0.062 118.650 118.600 -0.019 0.000 2.432 453 c HA -0.078 4.492 4.570 0.000 0.000 0.277 453 c C 2.958 177.083 174.090 0.058 0.000 1.249 453 c CA 0.955 57.304 56.329 0.033 0.000 1.725 453 c CB -0.928 41.614 42.510 0.053 0.000 2.028 453 c HN 0.473 nan 8.230 nan 0.000 0.477 454 S N 0.546 116.294 115.700 0.080 0.000 2.368 454 S HA -0.168 4.302 4.470 0.000 0.000 0.225 454 S C 1.847 176.511 174.600 0.107 0.000 1.030 454 S CA 1.325 59.594 58.200 0.115 0.000 0.999 454 S CB -0.257 63.109 63.200 0.276 0.000 0.844 454 S HN 0.636 nan 8.310 nan 0.000 0.459 455 K N 0.894 121.387 120.400 0.155 0.000 2.032 455 K HA -0.185 4.136 4.320 0.000 0.000 0.209 455 K C 2.439 179.186 176.600 0.246 0.000 1.048 455 K CA 1.483 57.944 56.287 0.290 0.000 0.927 455 K CB -0.239 32.349 32.500 0.148 0.000 0.712 455 K HN 0.157 nan 8.250 nan 0.000 0.441 456 Q N 1.172 121.056 119.800 0.139 0.000 2.077 456 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 456 Q C 1.925 177.997 176.000 0.120 0.000 0.989 456 Q CA 2.316 58.201 55.803 0.136 0.000 0.853 456 Q CB -0.257 28.528 28.738 0.078 0.000 0.907 456 Q HN 0.170 nan 8.270 nan 0.000 0.418 457 S N -0.210 115.529 115.700 0.066 0.000 2.355 457 S HA -0.056 4.414 4.470 0.000 0.000 0.222 457 S C 1.928 176.511 174.600 -0.028 0.000 1.031 457 S CA 1.330 59.540 58.200 0.016 0.000 0.993 457 S CB -0.324 62.885 63.200 0.015 0.000 0.859 457 S HN 0.428 nan 8.310 nan 0.000 0.453 458 I N 0.330 120.864 120.570 -0.060 0.000 2.315 458 I HA -0.174 3.996 4.170 0.000 0.000 0.248 458 I C 2.313 178.305 176.117 -0.209 0.000 1.117 458 I CA 1.154 62.316 61.300 -0.231 0.000 1.404 458 I CB -0.388 37.253 38.000 -0.598 0.000 1.071 458 I HN 0.247 nan 8.210 nan 0.000 0.419 459 Y N 2.518 122.736 120.300 -0.136 0.000 2.081 459 Y HA -0.393 4.157 4.550 0.000 0.000 0.280 459 Y C 2.696 178.489 175.900 -0.179 0.000 1.163 459 Y CA 2.540 60.591 58.100 -0.082 0.000 1.135 459 Y CB -0.902 37.570 38.460 0.020 0.000 0.970 459 Y HN 0.092 nan 8.280 nan 0.000 0.498 460 K N -0.422 119.811 120.400 -0.279 0.000 2.063 460 K HA -0.152 4.168 4.320 0.000 0.000 0.208 460 K C 2.032 178.451 176.600 -0.301 0.000 1.048 460 K CA 2.230 58.309 56.287 -0.347 0.000 0.928 460 K CB -1.791 30.594 32.500 -0.192 0.000 0.713 460 K HN 0.575 nan 8.250 nan 0.000 0.442 461 T N 1.058 115.471 114.554 -0.236 0.000 2.708 461 T HA -0.033 4.318 4.350 0.000 0.000 0.266 461 T C 2.080 176.591 174.700 -0.314 0.000 1.037 461 T CA 1.427 63.386 62.100 -0.235 0.000 1.146 461 T CB -0.313 68.445 68.868 -0.183 0.000 0.865 461 T HN 0.426 nan 8.240 nan 0.000 0.435 462 I N 1.121 121.491 120.570 -0.333 0.000 2.226 462 I HA -0.174 3.996 4.170 0.000 0.000 0.245 462 I C 2.734 178.644 176.117 -0.345 0.000 1.100 462 I CA 1.429 62.486 61.300 -0.404 0.000 1.374 462 I CB -0.503 37.258 38.000 -0.399 0.000 1.057 462 I HN 0.332 nan 8.210 nan 0.000 0.413 463 E N 0.174 120.173 120.200 -0.334 0.000 2.118 463 E HA -0.232 4.118 4.350 0.000 0.000 0.195 463 E C 2.293 178.737 176.600 -0.260 0.000 0.992 463 E CA 1.620 57.821 56.400 -0.332 0.000 0.804 463 E CB -0.070 29.300 29.700 -0.550 0.000 0.741 463 E HN 0.292 nan 8.360 nan 0.000 0.458 464 S N -0.597 114.939 115.700 -0.273 0.000 2.425 464 S HA -0.020 4.450 4.470 0.000 0.000 0.225 464 S C 1.571 176.028 174.600 -0.238 0.000 1.024 464 S CA 0.666 58.733 58.200 -0.222 0.000 0.951 464 S CB 0.246 63.326 63.200 -0.199 0.000 0.796 464 S HN 0.040 nan 8.310 nan 0.000 0.498 465 K N 0.629 120.825 120.400 -0.341 0.000 2.370 465 K HA 0.383 4.703 4.320 0.000 0.000 0.194 465 K C 2.062 178.274 176.600 -0.647 0.000 1.070 465 K CA 0.744 56.778 56.287 -0.421 0.000 0.998 465 K CB -0.438 31.813 32.500 -0.414 0.000 0.911 465 K HN 0.290 nan 8.250 nan 0.000 0.533 466 A N 1.981 124.304 122.820 -0.828 0.000 1.883 466 A HA -0.212 4.108 4.320 0.000 0.000 0.217 466 A C 2.116 179.538 177.584 -0.270 0.000 1.186 466 A CA 1.449 52.962 52.037 -0.873 0.000 0.624 466 A CB -0.306 18.483 19.000 -0.352 0.000 0.822 466 A HN 0.167 nan 8.150 nan 0.000 0.444 467 Q N -0.632 119.070 119.800 -0.163 0.000 2.170 467 Q HA -0.180 4.161 4.340 0.000 0.000 0.203 467 Q C 1.964 177.931 176.000 -0.055 0.000 0.976 467 Q CA 1.660 57.428 55.803 -0.059 0.000 0.858 467 Q CB -0.361 28.349 28.738 -0.047 0.000 0.907 467 Q HN 0.903 nan 8.270 nan 0.000 0.433 468 E N -0.484 119.655 120.200 -0.102 0.000 2.031 468 E HA -0.152 4.198 4.350 0.000 0.000 0.193 468 E C 1.507 178.097 176.600 -0.018 0.000 0.994 468 E CA 1.753 58.112 56.400 -0.068 0.000 0.800 468 E CB 0.196 29.838 29.700 -0.096 0.000 0.752 468 E HN 0.479 nan 8.360 nan 0.000 0.447 469 c N -0.883 117.731 118.600 0.022 0.000 3.911 469 c HA 0.472 5.043 4.570 0.000 0.000 0.318 469 c C 0.115 174.374 174.090 0.280 0.000 1.643 469 c CA -1.043 55.356 56.329 0.116 0.000 1.845 469 c CB -0.905 41.658 42.510 0.087 0.000 2.981 469 c HN 0.023 nan 8.230 nan 0.000 0.656 470 F N 3.173 123.123 119.950 -0.001 0.000 2.459 470 F HA 0.544 5.071 4.527 0.000 0.000 0.346 470 F C 0.810 176.630 175.800 0.032 0.000 1.128 470 F CA 0.089 58.109 58.000 0.033 0.000 1.268 470 F CB 0.391 39.446 39.000 0.092 0.000 1.161 470 F HN 0.371 nan 8.300 nan 0.000 0.583 471 Q N 0.001 119.904 119.800 0.171 0.000 2.572 471 Q HA 0.313 4.654 4.340 0.000 0.000 0.284 471 Q C -0.781 175.257 176.000 0.064 0.000 1.091 471 Q CA -1.112 54.745 55.803 0.090 0.000 0.840 471 Q CB 2.200 30.963 28.738 0.042 0.000 1.433 471 Q HN 0.559 nan 8.270 nan 0.000 0.471 472 E N 1.148 121.370 120.200 0.037 0.000 2.354 472 E HA 0.082 4.433 4.350 0.000 0.000 0.269 472 E C -0.672 175.929 176.600 0.001 0.000 1.036 472 E CA -0.219 56.191 56.400 0.017 0.000 0.876 472 E CB 0.863 30.570 29.700 0.013 0.000 1.009 472 E HN 0.282 nan 8.360 nan 0.000 0.416 473 R N 1.997 122.490 120.500 -0.012 0.000 2.522 473 R HA 0.052 4.392 4.340 0.000 0.000 0.284 473 R C -0.415 175.879 176.300 -0.010 0.000 1.032 473 R CA 0.132 56.222 56.100 -0.016 0.000 1.049 473 R CB 0.570 30.856 30.300 -0.023 0.000 0.956 473 R HN 0.402 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.695 115.700 -0.009 0.000 2.498 474 S HA 0.000 4.470 4.470 0.000 0.000 0.327 474 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 474 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517