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 2gpp_1_B DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLEA 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.395 177.300 0.158 0.000 1.155 233 P CA 0.000 63.139 63.100 0.066 0.000 0.800 233 P CB 0.000 31.719 31.700 0.031 0.000 0.726 234 Y N 1.693 122.021 120.300 0.046 0.000 2.360 234 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 234 Y C -0.358 175.592 175.900 0.084 0.000 1.039 234 Y CA -0.554 57.588 58.100 0.070 0.000 1.109 234 Y CB 1.333 39.824 38.460 0.052 0.000 1.201 234 Y HN 0.456 nan 8.280 nan 0.000 0.458 235 N N 5.684 124.064 118.700 -0.533 0.000 2.249 235 N HA 0.155 4.895 4.740 -0.000 0.000 0.296 235 N C 0.140 175.159 175.510 -0.818 0.000 1.051 235 N CA -0.397 52.347 53.050 -0.509 0.000 0.815 235 N CB 2.123 40.529 38.487 -0.135 0.000 1.487 235 N HN 0.847 nan 8.380 nan 0.000 0.475 236 K N 2.941 123.000 120.400 -0.567 0.000 2.025 236 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 236 K C 1.483 178.016 176.600 -0.113 0.000 1.049 236 K CA 1.083 57.194 56.287 -0.294 0.000 0.933 236 K CB 0.045 32.519 32.500 -0.044 0.000 0.714 236 K HN 0.596 nan 8.250 nan 0.000 0.438 237 I N 0.743 121.231 120.570 -0.136 0.000 2.252 237 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 237 I C 2.306 178.395 176.117 -0.047 0.000 1.102 237 I CA 0.619 61.859 61.300 -0.099 0.000 1.385 237 I CB -0.296 37.648 38.000 -0.093 0.000 1.064 237 I HN -0.137 nan 8.210 nan 0.000 0.414 238 V N -0.357 119.505 119.914 -0.087 0.000 2.343 238 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 238 V C 2.542 178.610 176.094 -0.043 0.000 1.051 238 V CA 2.133 64.378 62.300 -0.091 0.000 1.036 238 V CB -0.734 31.010 31.823 -0.130 0.000 0.654 238 V HN 0.389 nan 8.190 nan 0.000 0.451 239 S N -1.298 114.380 115.700 -0.036 0.000 2.368 239 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 239 S C 1.890 176.531 174.600 0.069 0.000 1.030 239 S CA 1.635 59.859 58.200 0.040 0.000 0.999 239 S CB -0.360 62.904 63.200 0.107 0.000 0.844 239 S HN 0.708 nan 8.310 nan 0.000 0.459 240 H N 1.104 120.161 119.070 -0.022 0.000 2.357 240 H HA 0.103 4.659 4.556 -0.000 0.000 0.301 240 H C 1.944 177.263 175.328 -0.015 0.000 1.082 240 H CA 1.183 57.224 56.048 -0.013 0.000 1.342 240 H CB -0.291 29.459 29.762 -0.020 0.000 1.389 240 H HN 0.248 nan 8.280 nan 0.000 0.511 241 L N -0.425 120.859 121.223 0.101 0.000 2.093 241 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 241 L C 2.148 179.061 176.870 0.071 0.000 1.085 241 L CA 0.733 55.615 54.840 0.069 0.000 0.755 241 L CB -0.406 41.665 42.059 0.020 0.000 0.904 241 L HN 0.245 nan 8.230 nan 0.000 0.435 242 L N -0.953 120.288 121.223 0.030 0.000 2.042 242 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 242 L C 2.488 179.377 176.870 0.032 0.000 1.076 242 L CA 0.960 55.815 54.840 0.025 0.000 0.749 242 L CB -0.422 41.647 42.059 0.016 0.000 0.893 242 L HN 0.062 nan 8.230 nan 0.000 0.432 243 V N -0.485 119.435 119.914 0.011 0.000 2.591 243 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 243 V C 2.433 178.515 176.094 -0.020 0.000 1.053 243 V CA 1.451 63.737 62.300 -0.024 0.000 1.068 243 V CB -0.046 31.726 31.823 -0.085 0.000 0.689 243 V HN 0.446 nan 8.190 nan 0.000 0.462 244 A N -0.584 122.251 122.820 0.026 0.000 2.167 244 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 244 A C 1.144 178.880 177.584 0.253 0.000 1.151 244 A CA 0.249 52.342 52.037 0.094 0.000 0.735 244 A CB -0.297 18.787 19.000 0.141 0.000 0.802 244 A HN 0.467 nan 8.150 nan 0.000 0.467 245 E N 1.692 121.996 120.200 0.173 0.000 2.498 245 E HA 0.202 4.552 4.350 -0.000 0.000 0.252 245 E C -2.193 174.457 176.600 0.083 0.000 1.025 245 E CA -1.813 54.660 56.400 0.122 0.000 0.938 245 E CB 0.403 30.142 29.700 0.065 0.000 0.947 245 E HN 0.347 nan 8.360 nan 0.000 0.478 246 P HA 0.255 nan 4.420 nan 0.000 0.281 246 P C -0.465 176.846 177.300 0.018 0.000 1.281 246 P CA -0.540 62.594 63.100 0.057 0.000 0.811 246 P CB 0.731 32.470 31.700 0.065 0.000 1.154 247 E N 0.050 120.260 120.200 0.016 0.000 2.280 247 E HA 0.206 4.556 4.350 -0.000 0.000 0.261 247 E C -0.078 176.495 176.600 -0.044 0.000 1.088 247 E CA -0.595 55.804 56.400 -0.001 0.000 0.915 247 E CB 0.722 30.433 29.700 0.017 0.000 1.141 247 E HN 0.298 nan 8.360 nan 0.000 0.433 248 K N 1.053 121.403 120.400 -0.083 0.000 2.469 248 K HA 0.117 4.437 4.320 -0.000 0.000 0.274 248 K C 0.615 177.035 176.600 -0.301 0.000 0.983 248 K CA 0.347 56.504 56.287 -0.216 0.000 0.974 248 K CB 0.192 32.514 32.500 -0.296 0.000 0.913 248 K HN 0.413 nan 8.250 nan 0.000 0.493 249 I N -1.991 118.353 120.570 -0.376 0.000 3.294 249 I HA 0.557 4.727 4.170 -0.000 0.000 0.311 249 I C -1.236 174.522 176.117 -0.600 0.000 1.111 249 I CA -1.218 59.861 61.300 -0.369 0.000 0.976 249 I CB 1.471 39.404 38.000 -0.112 0.000 1.260 249 I HN 0.398 nan 8.210 nan 0.000 0.474 250 Y N 0.208 120.510 120.300 0.003 0.000 2.524 250 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 250 Y C 0.803 176.686 175.900 -0.028 0.000 1.005 250 Y CA -0.411 57.691 58.100 0.004 0.000 1.025 250 Y CB 2.209 40.672 38.460 0.005 0.000 1.275 250 Y HN 0.667 nan 8.280 nan 0.000 0.460 251 A N 1.680 124.572 122.820 0.120 0.000 1.930 251 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 251 A C 0.874 178.421 177.584 -0.062 0.000 1.176 251 A CA 0.774 52.781 52.037 -0.051 0.000 0.632 251 A CB -0.614 18.267 19.000 -0.199 0.000 0.819 251 A HN 0.917 nan 8.150 nan 0.000 0.445 252 M N -0.276 119.330 119.600 0.010 0.000 2.303 252 M HA -0.106 4.373 4.480 -0.000 0.000 0.189 252 M C -2.345 173.924 176.300 -0.052 0.000 0.688 252 M CA 0.142 55.435 55.300 -0.010 0.000 0.479 252 M CB -1.796 30.800 32.600 -0.006 0.000 1.094 252 M HN 0.308 nan 8.290 nan 0.000 0.907 253 P HA 0.142 nan 4.420 nan 0.000 0.275 253 P C -0.372 176.916 177.300 -0.020 0.000 1.228 253 P CA 0.039 63.094 63.100 -0.075 0.000 0.786 253 P CB 0.643 32.313 31.700 -0.050 0.000 0.927 254 D N 2.766 123.154 120.400 -0.019 0.000 2.343 254 D HA 0.083 4.723 4.640 -0.000 0.000 0.255 254 D C -1.407 174.899 176.300 0.009 0.000 1.187 254 D CA -1.559 52.438 54.000 -0.005 0.000 0.875 254 D CB 1.015 41.810 40.800 -0.007 0.000 1.136 254 D HN 0.183 nan 8.370 nan 0.000 0.469 255 P HA -0.040 nan 4.420 nan 0.000 0.235 255 P C 1.277 178.585 177.300 0.014 0.000 1.177 255 P CA 0.650 63.761 63.100 0.018 0.000 0.785 255 P CB 0.109 31.818 31.700 0.016 0.000 0.885 256 T N -2.521 112.038 114.554 0.008 0.000 2.777 256 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 256 T C 0.974 175.678 174.700 0.007 0.000 1.040 256 T CA 0.558 62.662 62.100 0.006 0.000 1.141 256 T CB -1.252 67.618 68.868 0.003 0.000 0.868 256 T HN -0.167 nan 8.240 nan 0.000 0.444 257 V N 5.141 125.059 119.914 0.007 0.000 2.572 257 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 257 V C -1.898 174.204 176.094 0.014 0.000 1.039 257 V CA -1.780 60.525 62.300 0.007 0.000 1.055 257 V CB 0.613 32.438 31.823 0.003 0.000 0.969 257 V HN 0.458 nan 8.190 nan 0.000 0.482 258 P HA 0.183 nan 4.420 nan 0.000 0.279 258 P C -0.685 176.628 177.300 0.022 0.000 1.239 258 P CA -0.584 62.525 63.100 0.016 0.000 0.789 258 P CB 0.629 32.336 31.700 0.011 0.000 0.933 259 D N 1.219 121.635 120.400 0.027 0.000 2.422 259 D HA 0.072 4.712 4.640 -0.000 0.000 0.263 259 D C 0.986 177.302 176.300 0.028 0.000 1.334 259 D CA 0.778 54.799 54.000 0.035 0.000 1.105 259 D CB -0.296 40.524 40.800 0.034 0.000 1.107 259 D HN 0.321 nan 8.370 nan 0.000 0.522 260 S N 0.820 116.537 115.700 0.028 0.000 2.801 260 S HA 0.352 4.822 4.470 -0.000 0.000 0.312 260 S C 0.902 175.519 174.600 0.029 0.000 1.112 260 S CA -0.633 57.581 58.200 0.022 0.000 0.943 260 S CB 1.614 64.822 63.200 0.014 0.000 1.269 260 S HN 0.147 nan 8.310 nan 0.000 0.558 261 D N 0.229 120.641 120.400 0.021 0.000 2.249 261 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 261 D C 1.571 177.883 176.300 0.020 0.000 0.962 261 D CA 0.703 54.717 54.000 0.024 0.000 0.860 261 D CB -0.576 40.233 40.800 0.015 0.000 0.955 261 D HN 0.501 nan 8.370 nan 0.000 0.505 262 I N -0.007 120.569 120.570 0.010 0.000 2.617 262 I HA -0.102 4.068 4.170 -0.000 0.000 0.256 262 I C 2.511 178.629 176.117 0.002 0.000 1.167 262 I CA 0.501 61.801 61.300 0.001 0.000 1.469 262 I CB -0.113 37.883 38.000 -0.007 0.000 1.098 262 I HN -0.046 nan 8.210 nan 0.000 0.436 263 K N 1.524 121.930 120.400 0.010 0.000 1.985 263 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 263 K C 2.264 178.870 176.600 0.010 0.000 1.047 263 K CA 1.695 57.987 56.287 0.008 0.000 0.932 263 K CB -0.191 32.325 32.500 0.026 0.000 0.716 263 K HN 0.261 nan 8.250 nan 0.000 0.439 264 A N 1.564 124.421 122.820 0.061 0.000 1.873 264 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 264 A C 2.203 179.813 177.584 0.043 0.000 1.193 264 A CA 1.825 53.931 52.037 0.114 0.000 0.629 264 A CB -0.859 18.222 19.000 0.135 0.000 0.826 264 A HN 0.375 nan 8.150 nan 0.000 0.447 265 L N -0.969 120.278 121.223 0.041 0.000 2.141 265 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 265 L C 2.700 179.582 176.870 0.019 0.000 1.094 265 L CA 1.560 56.440 54.840 0.067 0.000 0.763 265 L CB -0.730 41.356 42.059 0.046 0.000 0.908 265 L HN 0.371 nan 8.230 nan 0.000 0.437 266 T N -1.293 113.246 114.554 -0.025 0.000 2.812 266 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 266 T C 1.928 176.564 174.700 -0.107 0.000 1.042 266 T CA 1.741 63.809 62.100 -0.054 0.000 1.140 266 T CB -0.209 68.635 68.868 -0.039 0.000 0.870 266 T HN 0.341 nan 8.240 nan 0.000 0.445 267 T N 3.003 117.466 114.554 -0.151 0.000 2.652 267 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 267 T C 2.027 176.562 174.700 -0.276 0.000 1.039 267 T CA 1.020 62.963 62.100 -0.261 0.000 1.153 267 T CB -0.652 67.931 68.868 -0.475 0.000 0.863 267 T HN 0.227 nan 8.240 nan 0.000 0.428 268 L N 0.466 121.538 121.223 -0.252 0.000 2.043 268 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 268 L C 2.903 179.601 176.870 -0.287 0.000 1.075 268 L CA 1.074 55.769 54.840 -0.243 0.000 0.752 268 L CB -0.805 41.138 42.059 -0.192 0.000 0.891 268 L HN 0.401 nan 8.230 nan 0.000 0.432 269 C N -0.705 118.399 119.300 -0.327 0.000 2.450 269 C HA -0.132 4.328 4.460 -0.000 0.000 0.279 269 C C 2.480 177.210 174.990 -0.433 0.000 1.335 269 C CA 0.707 59.349 59.018 -0.627 0.000 1.749 269 C CB -0.677 26.704 27.740 -0.599 0.000 1.963 269 C HN 0.573 nan 8.230 nan 0.000 0.501 270 D N 0.474 120.737 120.400 -0.229 0.000 2.117 270 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 270 D C 1.970 178.151 176.300 -0.198 0.000 0.982 270 D CA 0.803 54.695 54.000 -0.180 0.000 0.828 270 D CB -0.156 40.564 40.800 -0.134 0.000 0.967 270 D HN 0.255 nan 8.370 nan 0.000 0.464 271 L N 0.714 121.831 121.223 -0.178 0.000 1.970 271 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 271 L C 2.247 179.070 176.870 -0.078 0.000 1.071 271 L CA 2.358 57.128 54.840 -0.118 0.000 0.751 271 L CB -1.173 40.824 42.059 -0.104 0.000 0.889 271 L HN 0.085 nan 8.230 nan 0.000 0.432 272 A N -0.714 122.050 122.820 -0.095 0.000 1.903 272 A HA -0.370 3.950 4.320 -0.000 0.000 0.219 272 A C 2.102 179.727 177.584 0.068 0.000 1.191 272 A CA 2.348 54.398 52.037 0.021 0.000 0.638 272 A CB -1.332 17.669 19.000 0.001 0.000 0.823 272 A HN 0.678 nan 8.150 nan 0.000 0.451 273 D N -1.226 119.158 120.400 -0.026 0.000 2.117 273 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 273 D C 2.189 178.479 176.300 -0.017 0.000 0.987 273 D CA 1.535 55.554 54.000 0.031 0.000 0.829 273 D CB -0.070 40.717 40.800 -0.022 0.000 0.961 273 D HN 0.469 nan 8.370 nan 0.000 0.460 274 R N -0.376 120.084 120.500 -0.067 0.000 2.115 274 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 274 R C 2.109 178.399 176.300 -0.017 0.000 1.100 274 R CA 1.067 57.134 56.100 -0.056 0.000 0.980 274 R CB -0.141 30.111 30.300 -0.080 0.000 0.875 274 R HN 0.174 nan 8.270 nan 0.000 0.445 275 E N 1.288 121.486 120.200 -0.003 0.000 2.204 275 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 275 E C 1.668 178.290 176.600 0.037 0.000 0.990 275 E CA 0.998 57.408 56.400 0.015 0.000 0.821 275 E CB -0.153 29.566 29.700 0.032 0.000 0.750 275 E HN 0.251 nan 8.360 nan 0.000 0.477 276 L N -0.693 120.560 121.223 0.049 0.000 2.201 276 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 276 L C 2.236 179.126 176.870 0.032 0.000 1.105 276 L CA 0.550 55.417 54.840 0.045 0.000 0.775 276 L CB -0.214 41.844 42.059 -0.003 0.000 0.913 276 L HN 0.097 nan 8.230 nan 0.000 0.440 277 V N -1.038 118.888 119.914 0.021 0.000 2.343 277 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 277 V C 2.402 178.524 176.094 0.046 0.000 1.051 277 V CA 1.491 63.806 62.300 0.024 0.000 1.036 277 V CB -0.339 31.492 31.823 0.013 0.000 0.654 277 V HN 0.190 nan 8.190 nan 0.000 0.451 278 V N -0.023 119.918 119.914 0.046 0.000 2.255 278 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 278 V C 2.231 178.396 176.094 0.118 0.000 1.051 278 V CA 2.368 64.709 62.300 0.067 0.000 1.018 278 V CB -0.540 31.301 31.823 0.030 0.000 0.641 278 V HN 0.428 nan 8.190 nan 0.000 0.445 279 I N -0.488 120.138 120.570 0.094 0.000 2.163 279 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 279 I C 2.291 178.549 176.117 0.236 0.000 1.085 279 I CA 1.836 63.239 61.300 0.172 0.000 1.347 279 I CB -0.316 37.752 38.000 0.113 0.000 1.044 279 I HN 0.241 nan 8.210 nan 0.000 0.408 280 I N 0.479 121.120 120.570 0.119 0.000 2.127 280 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 280 I C 2.608 178.732 176.117 0.012 0.000 1.075 280 I CA 1.856 63.194 61.300 0.062 0.000 1.334 280 I CB -0.866 37.161 38.000 0.045 0.000 1.040 280 I HN 0.281 nan 8.210 nan 0.000 0.405 281 G N -0.424 108.397 108.800 0.036 0.000 2.443 281 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 281 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 281 G C 1.382 176.222 174.900 -0.100 0.000 1.131 281 G CA 0.387 45.470 45.100 -0.028 0.000 0.775 281 G HN 0.578 nan 8.290 nan 0.000 0.547 282 W N 1.684 122.909 121.300 -0.125 0.000 2.409 282 W HA 0.193 4.853 4.660 0.000 0.000 0.299 282 W C 2.539 178.919 176.519 -0.232 0.000 1.203 282 W CA 1.738 59.035 57.345 -0.080 0.000 1.298 282 W CB -0.236 29.194 29.460 -0.049 0.000 1.127 282 W HN 0.210 nan 8.180 nan 0.000 0.528 283 A N 1.319 123.782 122.820 -0.595 0.000 1.940 283 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 283 A C 1.960 178.893 177.584 -1.085 0.000 1.190 283 A CA 2.499 53.784 52.037 -1.253 0.000 0.647 283 A CB -0.899 17.397 19.000 -1.173 0.000 0.821 283 A HN 0.466 nan 8.150 nan 0.000 0.457 284 K N -1.270 118.756 120.400 -0.623 0.000 2.211 284 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 284 K C 1.324 177.718 176.600 -0.344 0.000 1.050 284 K CA 1.169 57.267 56.287 -0.314 0.000 0.945 284 K CB -0.241 32.083 32.500 -0.295 0.000 0.732 284 K HN 0.644 nan 8.250 nan 0.000 0.451 285 H N 0.162 119.083 119.070 -0.248 0.000 2.547 285 H HA 0.132 4.687 4.556 -0.000 0.000 0.266 285 H C 0.372 175.559 175.328 -0.235 0.000 0.988 285 H CA 0.298 56.238 56.048 -0.181 0.000 1.147 285 H CB -0.320 29.359 29.762 -0.139 0.000 1.365 285 H HN 0.091 nan 8.280 nan 0.000 0.589 286 I N 3.339 123.720 120.570 -0.315 0.000 2.352 286 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 286 I C -2.025 174.035 176.117 -0.094 0.000 1.036 286 I CA -1.945 59.184 61.300 -0.286 0.000 1.336 286 I CB 1.066 38.772 38.000 -0.489 0.000 1.407 286 I HN -0.240 nan 8.210 nan 0.000 0.497 287 P HA 0.004 nan 4.420 nan 0.000 0.258 287 P C 0.856 178.132 177.300 -0.040 0.000 1.187 287 P CA 0.843 63.895 63.100 -0.079 0.000 0.767 287 P CB 0.449 32.050 31.700 -0.165 0.000 0.770 288 G N 2.992 111.782 108.800 -0.016 0.000 2.254 288 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.225 288 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.225 288 G C 0.837 175.741 174.900 0.006 0.000 1.003 288 G CA 0.131 45.224 45.100 -0.012 0.000 0.622 288 G HN 0.480 nan 8.290 nan 0.000 0.507 289 F N 2.723 122.607 119.950 -0.111 0.000 2.102 289 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 289 F C 2.611 178.355 175.800 -0.094 0.000 1.105 289 F CA 2.615 60.545 58.000 -0.117 0.000 1.239 289 F CB -0.190 38.702 39.000 -0.180 0.000 0.991 289 F HN 0.170 nan 8.300 nan 0.000 0.474 290 S N -0.866 114.846 115.700 0.019 0.000 2.447 290 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 290 S C 1.849 176.378 174.600 -0.120 0.000 1.006 290 S CA 1.408 59.571 58.200 -0.062 0.000 0.957 290 S CB -0.603 62.609 63.200 0.021 0.000 0.773 290 S HN 0.432 nan 8.310 nan 0.000 0.507 291 T N 2.420 116.913 114.554 -0.101 0.000 2.977 291 T HA 0.091 4.441 4.350 -0.000 0.000 0.271 291 T C 0.623 175.245 174.700 -0.130 0.000 1.105 291 T CA 0.574 62.619 62.100 -0.092 0.000 1.116 291 T CB -0.339 68.491 68.868 -0.063 0.000 0.878 291 T HN 0.271 nan 8.240 nan 0.000 0.509 292 L N 1.691 122.786 121.223 -0.215 0.000 2.466 292 L HA 0.279 4.619 4.340 -0.000 0.000 0.257 292 L C 1.091 177.839 176.870 -0.203 0.000 1.189 292 L CA -0.836 53.869 54.840 -0.226 0.000 0.813 292 L CB 0.360 42.213 42.059 -0.343 0.000 1.118 292 L HN 0.154 nan 8.230 nan 0.000 0.471 293 S N 0.701 116.311 115.700 -0.150 0.000 2.576 293 S HA 0.094 4.564 4.470 -0.000 0.000 0.272 293 S C 1.044 175.560 174.600 -0.140 0.000 1.352 293 S CA -0.500 57.630 58.200 -0.116 0.000 1.021 293 S CB 0.502 63.654 63.200 -0.079 0.000 0.887 293 S HN 0.530 nan 8.310 nan 0.000 0.542 294 L N 1.660 122.824 121.223 -0.099 0.000 2.083 294 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 294 L C 3.000 179.829 176.870 -0.068 0.000 1.083 294 L CA 1.542 56.332 54.840 -0.085 0.000 0.752 294 L CB -1.088 40.941 42.059 -0.049 0.000 0.899 294 L HN 0.943 nan 8.230 nan 0.000 0.433 295 A N 0.026 122.813 122.820 -0.055 0.000 1.877 295 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 295 A C 1.968 179.535 177.584 -0.028 0.000 1.186 295 A CA 2.063 54.081 52.037 -0.033 0.000 0.620 295 A CB -0.568 18.415 19.000 -0.028 0.000 0.822 295 A HN 0.342 nan 8.150 nan 0.000 0.443 296 D N -0.415 119.949 120.400 -0.060 0.000 2.117 296 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 296 D C 2.186 178.429 176.300 -0.094 0.000 0.987 296 D CA 1.463 55.423 54.000 -0.066 0.000 0.829 296 D CB -0.495 40.244 40.800 -0.102 0.000 0.961 296 D HN 0.620 nan 8.370 nan 0.000 0.460 297 Q N -0.388 119.290 119.800 -0.202 0.000 2.135 297 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 297 Q C 2.284 178.338 176.000 0.089 0.000 0.981 297 Q CA 1.111 56.766 55.803 -0.246 0.000 0.856 297 Q CB -0.084 28.434 28.738 -0.366 0.000 0.902 297 Q HN 0.372 nan 8.270 nan 0.000 0.425 298 M N -0.429 119.201 119.600 0.051 0.000 2.098 298 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 298 M C 2.377 178.744 176.300 0.111 0.000 1.072 298 M CA 1.069 56.421 55.300 0.087 0.000 1.133 298 M CB -0.168 32.459 32.600 0.045 0.000 1.344 298 M HN 0.056 nan 8.290 nan 0.000 0.414 299 S N 1.222 116.978 115.700 0.093 0.000 2.368 299 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 299 S C 1.895 176.574 174.600 0.132 0.000 1.044 299 S CA 1.384 59.656 58.200 0.119 0.000 1.062 299 S CB -0.637 62.627 63.200 0.107 0.000 0.931 299 S HN 0.374 nan 8.310 nan 0.000 0.440 300 L N 0.650 121.955 121.223 0.137 0.000 2.042 300 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 300 L C 2.339 179.333 176.870 0.207 0.000 1.076 300 L CA 1.220 56.162 54.840 0.170 0.000 0.749 300 L CB -0.632 41.566 42.059 0.232 0.000 0.893 300 L HN 0.295 nan 8.230 nan 0.000 0.432 301 L N -0.819 120.549 121.223 0.241 0.000 2.093 301 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 301 L C 2.661 179.710 176.870 0.298 0.000 1.085 301 L CA 1.104 56.093 54.840 0.248 0.000 0.755 301 L CB -0.317 41.871 42.059 0.216 0.000 0.904 301 L HN 0.299 nan 8.230 nan 0.000 0.435 302 Q N -1.052 118.896 119.800 0.247 0.000 2.224 302 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 302 Q C 2.321 178.530 176.000 0.348 0.000 0.970 302 Q CA 1.539 57.522 55.803 0.301 0.000 0.865 302 Q CB 0.052 28.899 28.738 0.182 0.000 0.922 302 Q HN 0.417 nan 8.270 nan 0.000 0.445 303 S N 0.184 116.007 115.700 0.204 0.000 2.388 303 S HA 0.019 4.489 4.470 -0.000 0.000 0.223 303 S C 1.804 176.417 174.600 0.021 0.000 1.034 303 S CA 0.861 59.116 58.200 0.092 0.000 0.963 303 S CB 0.099 63.328 63.200 0.049 0.000 0.827 303 S HN 0.441 nan 8.310 nan 0.000 0.481 304 A N 1.580 124.451 122.820 0.086 0.000 2.267 304 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 304 A C 1.770 179.363 177.584 0.015 0.000 1.192 304 A CA -0.031 52.023 52.037 0.029 0.000 0.851 304 A CB -0.648 18.405 19.000 0.089 0.000 0.881 304 A HN 0.797 nan 8.150 nan 0.000 0.494 305 W N -0.959 120.357 121.300 0.027 0.000 2.335 305 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 305 W C 1.491 178.015 176.519 0.008 0.000 1.213 305 W CA 1.633 58.990 57.345 0.019 0.000 1.274 305 W CB -1.143 28.322 29.460 0.010 0.000 1.148 305 W HN 0.349 nan 8.180 nan 0.000 0.498 306 M N 2.008 121.131 119.600 -0.796 0.000 2.229 306 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 306 M C 2.012 178.155 176.300 -0.263 0.000 1.063 306 M CA 1.898 56.782 55.300 -0.694 0.000 1.114 306 M CB -0.690 31.246 32.600 -1.106 0.000 1.387 306 M HN 0.056 nan 8.290 nan 0.000 0.420 307 E N -0.293 119.781 120.200 -0.211 0.000 2.110 307 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 307 E C 1.967 178.539 176.600 -0.047 0.000 0.988 307 E CA 1.630 57.974 56.400 -0.094 0.000 0.804 307 E CB -0.296 29.363 29.700 -0.068 0.000 0.745 307 E HN 0.572 nan 8.360 nan 0.000 0.458 308 I N 0.398 120.943 120.570 -0.042 0.000 2.286 308 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 308 I C 2.138 178.225 176.117 -0.050 0.000 1.104 308 I CA 0.377 61.631 61.300 -0.077 0.000 1.397 308 I CB -0.047 37.900 38.000 -0.088 0.000 1.072 308 I HN 0.090 nan 8.210 nan 0.000 0.417 309 L N 0.616 121.850 121.223 0.020 0.000 1.989 309 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 309 L C 2.376 179.270 176.870 0.040 0.000 1.071 309 L CA 2.001 56.876 54.840 0.060 0.000 0.749 309 L CB -0.608 41.537 42.059 0.143 0.000 0.890 309 L HN 0.146 nan 8.230 nan 0.000 0.431 310 I N -1.448 119.137 120.570 0.024 0.000 2.226 310 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 310 I C 2.396 178.541 176.117 0.047 0.000 1.100 310 I CA 1.065 62.380 61.300 0.025 0.000 1.374 310 I CB -0.232 37.778 38.000 0.017 0.000 1.057 310 I HN 0.220 nan 8.210 nan 0.000 0.413 311 L N 0.204 121.472 121.223 0.074 0.000 2.079 311 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 311 L C 2.623 179.639 176.870 0.243 0.000 1.081 311 L CA 1.597 56.546 54.840 0.182 0.000 0.752 311 L CB -1.128 41.018 42.059 0.144 0.000 0.896 311 L HN 0.362 nan 8.230 nan 0.000 0.433 312 G N -0.463 108.421 108.800 0.141 0.000 2.491 312 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 312 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 312 G C 1.576 176.485 174.900 0.014 0.000 1.180 312 G CA 1.040 46.202 45.100 0.103 0.000 0.774 312 G HN 0.203 nan 8.290 nan 0.000 0.562 313 V N 0.381 120.274 119.914 -0.036 0.000 2.287 313 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 313 V C 3.062 179.073 176.094 -0.139 0.000 1.053 313 V CA 1.627 63.834 62.300 -0.156 0.000 1.027 313 V CB -0.529 31.118 31.823 -0.294 0.000 0.646 313 V HN 0.247 nan 8.190 nan 0.000 0.447 314 V N -1.129 118.756 119.914 -0.047 0.000 2.287 314 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 314 V C 2.177 178.242 176.094 -0.049 0.000 1.053 314 V CA 2.633 64.932 62.300 -0.002 0.000 1.027 314 V CB -0.737 31.172 31.823 0.143 0.000 0.646 314 V HN 0.638 nan 8.190 nan 0.000 0.447 315 Y N 1.129 121.269 120.300 -0.266 0.000 2.114 315 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 315 Y C 2.730 178.438 175.900 -0.319 0.000 1.143 315 Y CA 1.757 59.558 58.100 -0.499 0.000 1.135 315 Y CB -0.314 37.428 38.460 -1.197 0.000 0.980 315 Y HN 0.100 nan 8.280 nan 0.000 0.499 316 R N -0.738 119.645 120.500 -0.196 0.000 2.170 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 316 R C 1.945 178.133 176.300 -0.187 0.000 1.145 316 R CA 1.487 57.474 56.100 -0.188 0.000 0.984 316 R CB -0.399 29.824 30.300 -0.129 0.000 0.869 316 R HN 0.238 nan 8.270 nan 0.000 0.455 317 S N 0.630 116.218 115.700 -0.188 0.000 2.575 317 S HA 0.135 4.605 4.470 -0.000 0.000 0.215 317 S C 1.659 176.246 174.600 -0.021 0.000 0.966 317 S CA 0.079 58.203 58.200 -0.126 0.000 0.911 317 S CB 0.155 63.258 63.200 -0.163 0.000 0.780 317 S HN 0.207 nan 8.310 nan 0.000 0.514 318 L N 1.775 122.923 121.223 -0.126 0.000 2.201 318 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 318 L C 2.401 179.236 176.870 -0.058 0.000 1.105 318 L CA 1.197 55.966 54.840 -0.118 0.000 0.775 318 L CB -0.621 41.279 42.059 -0.266 0.000 0.913 318 L HN 0.391 nan 8.230 nan 0.000 0.440 319 S N -1.379 114.310 115.700 -0.018 0.000 2.562 319 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 319 S C 0.562 175.083 174.600 -0.132 0.000 0.975 319 S CA -0.161 57.994 58.200 -0.075 0.000 0.918 319 S CB -0.247 62.879 63.200 -0.124 0.000 0.772 319 S HN 0.083 nan 8.310 nan 0.000 0.531 320 F N 1.848 121.743 119.950 -0.092 0.000 2.452 320 F HA 0.605 5.132 4.527 -0.000 0.000 0.353 320 F C 0.716 176.481 175.800 -0.058 0.000 1.089 320 F CA -1.237 56.722 58.000 -0.068 0.000 1.080 320 F CB 0.693 39.652 39.000 -0.068 0.000 1.399 320 F HN 0.006 nan 8.300 nan 0.000 0.492 321 E N 0.225 120.526 120.200 0.167 0.000 2.260 321 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 321 E C -1.538 175.105 176.600 0.070 0.000 0.887 321 E CA -0.538 55.906 56.400 0.073 0.000 0.777 321 E CB 1.559 31.276 29.700 0.027 0.000 1.205 321 E HN 0.516 nan 8.360 nan 0.000 0.414 322 D N 1.751 122.174 120.400 0.039 0.000 2.911 322 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 322 D C -0.552 175.759 176.300 0.017 0.000 1.164 322 D CA 1.428 55.440 54.000 0.020 0.000 0.782 322 D CB -0.803 40.007 40.800 0.016 0.000 1.094 322 D HN 0.527 nan 8.370 nan 0.000 0.425 323 E N -0.760 119.449 120.200 0.015 0.000 2.383 323 E HA 0.611 4.961 4.350 -0.000 0.000 0.275 323 E C -0.377 176.150 176.600 -0.121 0.000 0.918 323 E CA -0.861 55.517 56.400 -0.036 0.000 0.764 323 E CB 2.050 31.741 29.700 -0.015 0.000 1.252 323 E HN -0.046 nan 8.360 nan 0.000 0.449 324 L N 1.915 123.035 121.223 -0.172 0.000 2.325 324 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 324 L C -0.542 176.121 176.870 -0.344 0.000 1.004 324 L CA -1.044 53.628 54.840 -0.281 0.000 0.823 324 L CB 1.727 43.587 42.059 -0.333 0.000 1.236 324 L HN 0.295 nan 8.230 nan 0.000 0.415 325 V N 4.117 123.786 119.914 -0.409 0.000 2.276 325 V HA 0.004 4.124 4.120 -0.000 0.000 0.249 325 V C 0.739 176.700 176.094 -0.221 0.000 1.160 325 V CA -0.043 62.045 62.300 -0.352 0.000 1.042 325 V CB -0.464 31.096 31.823 -0.439 0.000 1.224 325 V HN 0.636 nan 8.190 nan 0.000 0.496 326 Y N 2.721 122.990 120.300 -0.051 0.000 2.181 326 Y HA 0.081 4.631 4.550 -0.000 0.000 0.288 326 Y C 1.435 177.345 175.900 0.016 0.000 1.146 326 Y CA 1.617 59.735 58.100 0.029 0.000 1.164 326 Y CB 0.180 38.728 38.460 0.148 0.000 0.982 326 Y HN 0.643 nan 8.280 nan 0.000 0.515 327 A N -1.474 121.457 122.820 0.185 0.000 2.583 327 A HA 0.373 4.693 4.320 -0.000 0.000 0.289 327 A C 0.128 177.749 177.584 0.062 0.000 1.151 327 A CA -0.345 51.734 52.037 0.069 0.000 0.695 327 A CB 0.346 19.395 19.000 0.082 0.000 1.290 327 A HN 0.016 nan 8.150 nan 0.000 0.419 328 D N 0.443 120.869 120.400 0.044 0.000 2.218 328 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 328 D C 0.435 176.849 176.300 0.191 0.000 0.976 328 D CA 1.915 55.986 54.000 0.117 0.000 0.853 328 D CB 0.054 40.967 40.800 0.188 0.000 0.939 328 D HN 0.656 nan 8.370 nan 0.000 0.481 329 D N -1.644 118.918 120.400 0.270 0.000 2.388 329 D HA -0.060 4.580 4.640 -0.000 0.000 0.221 329 D C -0.502 175.980 176.300 0.302 0.000 1.133 329 D CA -0.501 53.646 54.000 0.246 0.000 0.831 329 D CB -0.540 40.407 40.800 0.245 0.000 0.962 329 D HN 0.074 nan 8.370 nan 0.000 0.502 330 Y N 0.622 120.961 120.300 0.066 0.000 2.325 330 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 330 Y C -1.532 174.400 175.900 0.053 0.000 1.130 330 Y CA -1.045 57.090 58.100 0.058 0.000 1.264 330 Y CB 0.729 39.229 38.460 0.066 0.000 1.128 330 Y HN -0.116 nan 8.280 nan 0.000 0.469 331 I N 6.046 126.502 120.570 -0.190 0.000 2.436 331 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 331 I C -0.652 175.329 176.117 -0.227 0.000 1.010 331 I CA -0.758 60.423 61.300 -0.199 0.000 1.098 331 I CB 1.752 39.617 38.000 -0.225 0.000 1.266 331 I HN 0.436 nan 8.210 nan 0.000 0.434 332 M N 6.060 125.582 119.600 -0.131 0.000 2.149 332 M HA 0.282 4.762 4.480 -0.000 0.000 0.342 332 M C -0.621 175.649 176.300 -0.050 0.000 1.068 332 M CA -0.785 54.461 55.300 -0.092 0.000 0.991 332 M CB 1.302 33.923 32.600 0.036 0.000 1.596 332 M HN 0.507 nan 8.290 nan 0.000 0.439 333 D N 2.041 122.413 120.400 -0.047 0.000 2.466 333 D HA 0.129 4.769 4.640 -0.000 0.000 0.262 333 D C 0.526 176.821 176.300 -0.008 0.000 1.177 333 D CA -0.419 53.571 54.000 -0.018 0.000 1.035 333 D CB 0.797 41.592 40.800 -0.008 0.000 1.105 333 D HN 0.647 nan 8.370 nan 0.000 0.551 334 E N -0.558 119.641 120.200 -0.001 0.000 2.070 334 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 334 E C 1.084 177.684 176.600 -0.001 0.000 1.004 334 E CA 1.679 58.080 56.400 0.001 0.000 0.805 334 E CB 0.015 29.716 29.700 0.001 0.000 0.744 334 E HN 0.405 nan 8.360 nan 0.000 0.451 335 D N 0.106 120.503 120.400 -0.004 0.000 2.123 335 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 335 D C 1.968 178.264 176.300 -0.006 0.000 0.992 335 D CA 1.070 55.067 54.000 -0.004 0.000 0.833 335 D CB -0.200 40.598 40.800 -0.004 0.000 0.954 335 D HN 0.243 nan 8.370 nan 0.000 0.455 336 Q N -0.057 119.734 119.800 -0.015 0.000 2.224 336 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 336 Q C 2.120 178.117 176.000 -0.005 0.000 0.970 336 Q CA 0.974 56.763 55.803 -0.024 0.000 0.865 336 Q CB 0.079 28.777 28.738 -0.066 0.000 0.922 336 Q HN 0.143 nan 8.270 nan 0.000 0.445 337 S N 0.878 116.582 115.700 0.008 0.000 2.355 337 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 337 S C 1.661 176.269 174.600 0.012 0.000 1.031 337 S CA 1.051 59.266 58.200 0.026 0.000 0.993 337 S CB -0.048 63.172 63.200 0.033 0.000 0.859 337 S HN 0.286 nan 8.310 nan 0.000 0.453 338 K N 1.348 121.751 120.400 0.004 0.000 2.001 338 K HA -0.059 4.261 4.320 -0.000 0.000 0.214 338 K C 2.016 178.619 176.600 0.004 0.000 1.050 338 K CA 1.307 57.594 56.287 0.000 0.000 0.934 338 K CB -0.585 31.915 32.500 -0.001 0.000 0.718 338 K HN 0.261 nan 8.250 nan 0.000 0.443 339 L N 0.273 121.499 121.223 0.006 0.000 2.089 339 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 339 L C 2.318 179.198 176.870 0.017 0.000 1.079 339 L CA 1.436 56.282 54.840 0.010 0.000 0.758 339 L CB -0.669 41.396 42.059 0.010 0.000 0.891 339 L HN 0.271 nan 8.230 nan 0.000 0.433 340 A N -0.689 122.145 122.820 0.022 0.000 2.308 340 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 340 A C 1.542 179.145 177.584 0.030 0.000 1.216 340 A CA 0.580 52.636 52.037 0.032 0.000 0.864 340 A CB -0.101 18.927 19.000 0.047 0.000 0.902 340 A HN 0.504 nan 8.150 nan 0.000 0.499 341 G N -0.595 108.214 108.800 0.015 0.000 2.289 341 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.280 341 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.280 341 G C 0.198 175.065 174.900 -0.055 0.000 1.089 341 G CA 0.457 45.559 45.100 0.003 0.000 0.939 341 G HN 0.651 nan 8.290 nan 0.000 0.499 342 L N -1.060 120.132 121.223 -0.051 0.000 3.429 342 L HA 0.281 4.621 4.340 -0.000 0.000 0.311 342 L C 2.105 178.951 176.870 -0.039 0.000 1.274 342 L CA -0.503 54.291 54.840 -0.075 0.000 1.037 342 L CB 0.226 42.305 42.059 0.033 0.000 1.433 342 L HN 0.272 nan 8.230 nan 0.000 0.614 343 L N 0.567 121.766 121.223 -0.041 0.000 1.989 343 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 343 L C 2.023 178.877 176.870 -0.027 0.000 1.071 343 L CA 2.105 56.932 54.840 -0.021 0.000 0.749 343 L CB -0.369 41.678 42.059 -0.021 0.000 0.890 343 L HN 0.253 nan 8.230 nan 0.000 0.431 344 D N -0.730 119.637 120.400 -0.055 0.000 2.097 344 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 344 D C 2.197 178.475 176.300 -0.036 0.000 0.989 344 D CA 1.645 55.616 54.000 -0.048 0.000 0.827 344 D CB -0.212 40.550 40.800 -0.064 0.000 0.966 344 D HN 0.336 nan 8.370 nan 0.000 0.456 345 L N 1.627 122.817 121.223 -0.055 0.000 2.017 345 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 345 L C 1.565 178.461 176.870 0.043 0.000 1.073 345 L CA 1.739 56.578 54.840 -0.002 0.000 0.745 345 L CB -0.727 41.336 42.059 0.007 0.000 0.894 345 L HN -0.134 nan 8.230 nan 0.000 0.432 346 N N 0.168 118.902 118.700 0.057 0.000 2.244 346 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 346 N C 1.584 177.108 175.510 0.024 0.000 1.016 346 N CA 1.105 54.198 53.050 0.071 0.000 0.866 346 N CB -0.585 37.965 38.487 0.106 0.000 0.980 346 N HN 0.438 nan 8.380 nan 0.000 0.430 347 N N 1.044 119.749 118.700 0.009 0.000 2.166 347 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 347 N C 1.577 177.082 175.510 -0.009 0.000 1.019 347 N CA 1.151 54.199 53.050 -0.004 0.000 0.856 347 N CB -0.330 38.151 38.487 -0.009 0.000 0.993 347 N HN 0.243 nan 8.380 nan 0.000 0.426 348 A N 1.053 123.870 122.820 -0.005 0.000 1.898 348 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 348 A C 2.341 179.918 177.584 -0.012 0.000 1.181 348 A CA 0.790 52.821 52.037 -0.010 0.000 0.620 348 A CB -0.561 18.437 19.000 -0.004 0.000 0.819 348 A HN 0.197 nan 8.150 nan 0.000 0.442 349 I N -0.387 120.183 120.570 -0.000 0.000 2.179 349 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 349 I C 2.382 178.486 176.117 -0.022 0.000 1.088 349 I CA 1.027 62.323 61.300 -0.007 0.000 1.357 349 I CB -0.356 37.638 38.000 -0.010 0.000 1.051 349 I HN 0.279 nan 8.210 nan 0.000 0.409 350 L N 0.348 121.557 121.223 -0.024 0.000 2.081 350 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 350 L C 2.718 179.572 176.870 -0.028 0.000 1.080 350 L CA 1.582 56.407 54.840 -0.025 0.000 0.754 350 L CB -0.512 41.536 42.059 -0.018 0.000 0.893 350 L HN 0.435 nan 8.230 nan 0.000 0.433 351 Q N -0.403 119.378 119.800 -0.033 0.000 2.084 351 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 351 Q C 2.270 178.223 176.000 -0.078 0.000 0.978 351 Q CA 1.376 57.150 55.803 -0.048 0.000 0.844 351 Q CB 0.015 28.725 28.738 -0.046 0.000 0.898 351 Q HN 0.332 nan 8.270 nan 0.000 0.426 352 L N -0.035 121.142 121.223 -0.078 0.000 2.046 352 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 352 L C 2.289 179.096 176.870 -0.106 0.000 1.077 352 L CA 1.268 56.029 54.840 -0.131 0.000 0.747 352 L CB -0.836 41.197 42.059 -0.045 0.000 0.896 352 L HN 0.103 nan 8.230 nan 0.000 0.432 353 V N -0.337 119.574 119.914 -0.006 0.000 2.255 353 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 353 V C 2.534 178.642 176.094 0.024 0.000 1.051 353 V CA 2.021 64.348 62.300 0.046 0.000 1.018 353 V CB -0.590 31.238 31.823 0.008 0.000 0.641 353 V HN 0.444 nan 8.190 nan 0.000 0.445 354 K N -0.158 120.232 120.400 -0.017 0.000 2.097 354 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 354 K C 2.205 178.786 176.600 -0.033 0.000 1.049 354 K CA 1.565 57.842 56.287 -0.018 0.000 0.933 354 K CB -0.199 32.286 32.500 -0.025 0.000 0.717 354 K HN 0.255 nan 8.250 nan 0.000 0.442 355 K N 0.493 120.836 120.400 -0.096 0.000 2.002 355 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 355 K C 1.827 178.382 176.600 -0.076 0.000 1.048 355 K CA 1.568 57.768 56.287 -0.144 0.000 0.930 355 K CB -0.310 32.017 32.500 -0.288 0.000 0.714 355 K HN 0.066 nan 8.250 nan 0.000 0.438 356 Y N 1.120 121.427 120.300 0.011 0.000 2.293 356 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 356 Y C 1.967 177.873 175.900 0.009 0.000 1.137 356 Y CA 1.113 59.226 58.100 0.022 0.000 1.202 356 Y CB -0.226 38.260 38.460 0.044 0.000 0.990 356 Y HN 0.076 nan 8.280 nan 0.000 0.537 357 K N -0.189 120.294 120.400 0.137 0.000 2.032 357 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 357 K C 2.394 179.024 176.600 0.050 0.000 1.048 357 K CA 1.745 58.071 56.287 0.064 0.000 0.927 357 K CB -0.381 32.136 32.500 0.028 0.000 0.712 357 K HN 0.327 nan 8.250 nan 0.000 0.441 358 S N 0.582 116.304 115.700 0.037 0.000 2.442 358 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 358 S C 1.796 176.419 174.600 0.038 0.000 1.007 358 S CA 1.028 59.243 58.200 0.025 0.000 0.965 358 S CB -0.142 63.062 63.200 0.005 0.000 0.773 358 S HN 0.215 nan 8.310 nan 0.000 0.504 359 M N 0.423 120.062 119.600 0.066 0.000 2.502 359 M HA 0.304 4.784 4.480 -0.000 0.000 0.243 359 M C -0.090 176.253 176.300 0.073 0.000 1.130 359 M CA 0.100 55.443 55.300 0.071 0.000 1.055 359 M CB -0.069 32.597 32.600 0.111 0.000 1.457 359 M HN 0.096 nan 8.290 nan 0.000 0.488 360 K N 1.635 122.083 120.400 0.080 0.000 3.393 360 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 360 K C -0.610 176.048 176.600 0.097 0.000 1.004 360 K CA -0.070 56.264 56.287 0.078 0.000 0.764 360 K CB -1.881 30.665 32.500 0.076 0.000 1.373 360 K HN 0.227 nan 8.250 nan 0.000 0.458 361 L N 1.945 123.235 121.223 0.111 0.000 2.584 361 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 361 L C 0.471 177.421 176.870 0.134 0.000 1.195 361 L CA 0.997 55.899 54.840 0.104 0.000 0.920 361 L CB 0.331 42.418 42.059 0.047 0.000 1.173 361 L HN 0.150 nan 8.230 nan 0.000 0.489 362 E N 3.145 123.437 120.200 0.153 0.000 2.283 362 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 362 E C 0.587 177.285 176.600 0.162 0.000 1.031 362 E CA -0.576 55.932 56.400 0.180 0.000 0.868 362 E CB 1.330 31.170 29.700 0.234 0.000 1.094 362 E HN 0.461 nan 8.360 nan 0.000 0.401 363 K N 1.698 122.206 120.400 0.181 0.000 2.089 363 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 363 K C 1.264 177.857 176.600 -0.011 0.000 1.048 363 K CA 1.938 58.282 56.287 0.095 0.000 0.926 363 K CB 0.007 32.576 32.500 0.116 0.000 0.714 363 K HN 0.430 nan 8.250 nan 0.000 0.448 364 E N 0.222 120.369 120.200 -0.088 0.000 2.077 364 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 364 E C 1.925 178.296 176.600 -0.382 0.000 0.989 364 E CA 1.713 57.920 56.400 -0.321 0.000 0.800 364 E CB -0.037 29.256 29.700 -0.677 0.000 0.746 364 E HN 0.466 nan 8.360 nan 0.000 0.452 365 E N -0.133 119.903 120.200 -0.273 0.000 2.047 365 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 365 E C 1.857 178.385 176.600 -0.119 0.000 0.987 365 E CA 0.892 57.199 56.400 -0.154 0.000 0.799 365 E CB -0.272 29.419 29.700 -0.015 0.000 0.752 365 E HN 0.202 nan 8.360 nan 0.000 0.449 366 F N 2.077 121.872 119.950 -0.257 0.000 2.087 366 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 366 F C 2.220 177.846 175.800 -0.290 0.000 1.100 366 F CA 1.840 59.631 58.000 -0.349 0.000 1.226 366 F CB -0.591 38.061 39.000 -0.580 0.000 0.983 366 F HN -0.056 nan 8.300 nan 0.000 0.479 367 V N -2.535 117.076 119.914 -0.504 0.000 2.548 367 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 367 V C 2.023 177.950 176.094 -0.279 0.000 1.055 367 V CA 2.147 64.141 62.300 -0.509 0.000 1.065 367 V CB -1.609 30.090 31.823 -0.206 0.000 0.681 367 V HN 0.423 nan 8.190 nan 0.000 0.462 368 T N 1.056 115.481 114.554 -0.216 0.000 2.777 368 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 368 T C 1.935 176.566 174.700 -0.115 0.000 1.040 368 T CA 2.010 64.031 62.100 -0.132 0.000 1.141 368 T CB -0.362 68.434 68.868 -0.121 0.000 0.868 368 T HN 0.396 nan 8.240 nan 0.000 0.444 369 L N 0.479 121.606 121.223 -0.160 0.000 2.056 369 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 369 L C 2.704 179.496 176.870 -0.130 0.000 1.078 369 L CA 1.229 56.001 54.840 -0.114 0.000 0.749 369 L CB -0.334 41.666 42.059 -0.099 0.000 0.901 369 L HN 0.198 nan 8.230 nan 0.000 0.433 370 K N 0.019 120.252 120.400 -0.278 0.000 2.103 370 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 370 K C 2.019 178.648 176.600 0.049 0.000 1.048 370 K CA 1.412 57.551 56.287 -0.246 0.000 0.930 370 K CB -0.048 32.085 32.500 -0.612 0.000 0.716 370 K HN 0.308 nan 8.250 nan 0.000 0.444 371 A N 0.840 123.710 122.820 0.083 0.000 1.897 371 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 371 A C 2.059 179.667 177.584 0.041 0.000 1.181 371 A CA 1.175 53.274 52.037 0.104 0.000 0.620 371 A CB -0.463 18.540 19.000 0.004 0.000 0.821 371 A HN 0.307 nan 8.150 nan 0.000 0.443 372 I N -0.021 120.555 120.570 0.009 0.000 2.208 372 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 372 I C 2.980 179.105 176.117 0.014 0.000 1.097 372 I CA 1.054 62.356 61.300 0.005 0.000 1.363 372 I CB -0.296 37.696 38.000 -0.013 0.000 1.051 372 I HN 0.366 nan 8.210 nan 0.000 0.413 373 A N 0.590 123.418 122.820 0.014 0.000 1.917 373 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 373 A C 2.255 179.866 177.584 0.045 0.000 1.182 373 A CA 1.906 53.955 52.037 0.020 0.000 0.633 373 A CB -0.871 18.134 19.000 0.009 0.000 0.819 373 A HN 0.410 nan 8.150 nan 0.000 0.448 374 L N -0.506 120.767 121.223 0.084 0.000 2.027 374 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 374 L C 2.617 179.544 176.870 0.096 0.000 1.074 374 L CA 2.290 57.197 54.840 0.111 0.000 0.745 374 L CB -0.726 41.413 42.059 0.133 0.000 0.898 374 L HN 0.318 nan 8.230 nan 0.000 0.433 375 A N -0.928 121.936 122.820 0.074 0.000 2.014 375 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 375 A C 1.763 179.373 177.584 0.043 0.000 1.163 375 A CA 1.263 53.342 52.037 0.070 0.000 0.652 375 A CB -0.696 18.336 19.000 0.054 0.000 0.808 375 A HN 0.554 nan 8.150 nan 0.000 0.449 376 N N 0.008 118.724 118.700 0.027 0.000 2.378 376 N HA 0.032 4.772 4.740 -0.000 0.000 0.243 376 N C 1.009 176.522 175.510 0.006 0.000 1.137 376 N CA 0.664 53.718 53.050 0.007 0.000 0.862 376 N CB -0.111 38.368 38.487 -0.012 0.000 1.116 376 N HN 0.341 nan 8.380 nan 0.000 0.499 377 S N -1.219 114.493 115.700 0.021 0.000 2.558 377 S HA 0.027 4.497 4.470 -0.000 0.000 0.217 377 S C 0.071 174.670 174.600 -0.001 0.000 0.975 377 S CA -0.141 58.068 58.200 0.016 0.000 0.912 377 S CB 0.022 63.249 63.200 0.045 0.000 0.776 377 S HN 0.268 nan 8.310 nan 0.000 0.526 378 D N 1.378 121.775 120.400 -0.006 0.000 2.746 378 D HA -0.133 4.507 4.640 -0.000 0.000 0.236 378 D C -0.219 176.056 176.300 -0.042 0.000 1.129 378 D CA 0.881 54.867 54.000 -0.024 0.000 0.691 378 D CB -1.701 39.081 40.800 -0.030 0.000 1.077 378 D HN 0.512 nan 8.370 nan 0.000 0.432 379 S N -0.723 114.957 115.700 -0.033 0.000 2.572 379 S HA 0.208 4.678 4.470 -0.000 0.000 0.279 379 S C 1.751 176.270 174.600 -0.135 0.000 1.341 379 S CA -0.309 57.847 58.200 -0.074 0.000 1.043 379 S CB 0.726 63.919 63.200 -0.013 0.000 0.887 379 S HN 0.183 nan 8.310 nan 0.000 0.516 380 M N 3.052 122.468 119.600 -0.307 0.000 2.595 380 M HA 0.038 4.518 4.480 -0.000 0.000 0.248 380 M C 0.124 176.276 176.300 -0.247 0.000 1.119 380 M CA 0.659 55.763 55.300 -0.327 0.000 1.079 380 M CB -0.298 32.047 32.600 -0.425 0.000 1.472 380 M HN 0.611 nan 8.290 nan 0.000 0.501 381 H N -0.200 118.874 119.070 0.006 0.000 2.469 381 H HA 0.410 4.966 4.556 -0.000 0.000 0.286 381 H C -0.130 175.197 175.328 -0.002 0.000 1.106 381 H CA -0.346 55.703 56.048 0.002 0.000 1.055 381 H CB -0.078 29.688 29.762 0.006 0.000 1.618 381 H HN 0.247 nan 8.280 nan 0.000 0.559 382 I N 1.489 122.104 120.570 0.076 0.000 2.396 382 I HA -0.036 4.133 4.170 -0.000 0.000 0.289 382 I C 1.384 177.518 176.117 0.028 0.000 1.056 382 I CA 0.186 61.510 61.300 0.040 0.000 1.365 382 I CB 1.321 39.329 38.000 0.014 0.000 1.407 382 I HN 0.191 nan 8.210 nan 0.000 0.509 383 E N 3.302 123.511 120.200 0.016 0.000 2.001 383 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 383 E C 0.341 176.937 176.600 -0.006 0.000 0.994 383 E CA 0.993 57.394 56.400 0.003 0.000 0.815 383 E CB 0.115 29.809 29.700 -0.010 0.000 0.770 383 E HN 0.515 nan 8.360 nan 0.000 0.453 384 D N 0.564 120.954 120.400 -0.018 0.000 2.500 384 D HA 0.056 4.696 4.640 -0.000 0.000 0.219 384 D C 0.659 176.948 176.300 -0.019 0.000 1.137 384 D CA -0.090 53.897 54.000 -0.022 0.000 0.946 384 D CB 1.046 41.826 40.800 -0.033 0.000 1.022 384 D HN -0.154 nan 8.370 nan 0.000 0.518 385 V N 3.441 123.348 119.914 -0.011 0.000 2.407 385 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 385 V C 2.142 178.231 176.094 -0.009 0.000 1.055 385 V CA 1.637 63.932 62.300 -0.008 0.000 1.049 385 V CB -0.273 31.548 31.823 -0.004 0.000 0.662 385 V HN 0.539 nan 8.190 nan 0.000 0.455 386 E N 0.075 120.269 120.200 -0.010 0.000 2.152 386 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 386 E C 2.320 178.912 176.600 -0.013 0.000 0.983 386 E CA 1.122 57.517 56.400 -0.009 0.000 0.818 386 E CB -0.246 29.448 29.700 -0.009 0.000 0.758 386 E HN 0.620 nan 8.360 nan 0.000 0.467 387 A N 1.067 123.874 122.820 -0.022 0.000 1.873 387 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 387 A C 2.511 180.079 177.584 -0.026 0.000 1.186 387 A CA 1.001 53.020 52.037 -0.030 0.000 0.616 387 A CB -0.644 18.328 19.000 -0.046 0.000 0.823 387 A HN 0.098 nan 8.150 nan 0.000 0.442 388 V N 0.119 120.019 119.914 -0.024 0.000 2.332 388 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 388 V C 2.759 178.855 176.094 0.003 0.000 1.055 388 V CA 2.388 64.681 62.300 -0.012 0.000 1.038 388 V CB -0.810 31.009 31.823 -0.008 0.000 0.651 388 V HN 0.714 nan 8.190 nan 0.000 0.450 389 Q N 0.398 120.199 119.800 0.002 0.000 2.124 389 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 389 Q C 2.225 178.234 176.000 0.015 0.000 0.977 389 Q CA 1.688 57.498 55.803 0.011 0.000 0.850 389 Q CB -0.356 28.387 28.738 0.009 0.000 0.901 389 Q HN 0.352 nan 8.270 nan 0.000 0.429 390 K N 0.059 120.461 120.400 0.004 0.000 2.009 390 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 390 K C 1.962 178.566 176.600 0.006 0.000 1.049 390 K CA 1.273 57.560 56.287 0.001 0.000 0.929 390 K CB -0.817 31.677 32.500 -0.010 0.000 0.714 390 K HN 0.364 nan 8.250 nan 0.000 0.440 391 L N 1.944 123.169 121.223 0.004 0.000 2.042 391 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 391 L C 2.241 179.127 176.870 0.026 0.000 1.076 391 L CA 1.746 56.592 54.840 0.011 0.000 0.749 391 L CB -0.526 41.544 42.059 0.017 0.000 0.893 391 L HN 0.249 nan 8.230 nan 0.000 0.432 392 Q N -0.869 118.951 119.800 0.033 0.000 2.050 392 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 392 Q C 2.072 178.126 176.000 0.089 0.000 0.980 392 Q CA 1.884 57.716 55.803 0.049 0.000 0.840 392 Q CB -0.306 28.454 28.738 0.038 0.000 0.898 392 Q HN 0.614 nan 8.270 nan 0.000 0.424 393 D N -0.228 120.218 120.400 0.077 0.000 2.092 393 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 393 D C 1.955 178.283 176.300 0.047 0.000 0.994 393 D CA 1.316 55.363 54.000 0.078 0.000 0.828 393 D CB 0.168 40.987 40.800 0.032 0.000 0.963 393 D HN 0.047 nan 8.370 nan 0.000 0.450 394 V N 1.423 121.349 119.914 0.021 0.000 2.252 394 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 394 V C 2.709 178.812 176.094 0.014 0.000 1.056 394 V CA 1.352 63.651 62.300 -0.001 0.000 1.022 394 V CB -0.490 31.322 31.823 -0.017 0.000 0.641 394 V HN 0.234 nan 8.190 nan 0.000 0.445 395 L N -0.940 120.303 121.223 0.034 0.000 2.046 395 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 395 L C 2.517 179.442 176.870 0.093 0.000 1.077 395 L CA 2.093 56.955 54.840 0.036 0.000 0.747 395 L CB -0.853 41.222 42.059 0.026 0.000 0.896 395 L HN 0.495 nan 8.230 nan 0.000 0.432 396 H N 0.093 119.159 119.070 -0.006 0.000 2.290 396 H HA -0.256 4.300 4.556 -0.000 0.000 0.298 396 H C 2.317 177.651 175.328 0.009 0.000 1.087 396 H CA 1.857 57.908 56.048 0.004 0.000 1.291 396 H CB 0.247 30.013 29.762 0.005 0.000 1.369 396 H HN 0.368 nan 8.280 nan 0.000 0.492 397 E N 0.366 120.548 120.200 -0.029 0.000 2.085 397 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 397 E C 2.310 178.901 176.600 -0.015 0.000 0.994 397 E CA 1.040 57.382 56.400 -0.098 0.000 0.801 397 E CB -0.203 29.447 29.700 -0.084 0.000 0.743 397 E HN 0.575 nan 8.360 nan 0.000 0.453 398 A N 0.931 123.758 122.820 0.011 0.000 1.933 398 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 398 A C 2.140 179.768 177.584 0.073 0.000 1.175 398 A CA 1.385 53.434 52.037 0.019 0.000 0.628 398 A CB -0.636 18.358 19.000 -0.010 0.000 0.814 398 A HN 0.403 nan 8.150 nan 0.000 0.444 399 L N -0.615 120.663 121.223 0.093 0.000 2.056 399 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 399 L C 2.475 179.444 176.870 0.164 0.000 1.078 399 L CA 2.586 57.509 54.840 0.138 0.000 0.749 399 L CB -0.729 41.411 42.059 0.136 0.000 0.901 399 L HN 0.485 nan 8.230 nan 0.000 0.433 400 Q N -0.253 119.619 119.800 0.120 0.000 2.045 400 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 400 Q C 1.855 177.899 176.000 0.073 0.000 0.991 400 Q CA 2.436 58.286 55.803 0.078 0.000 0.851 400 Q CB -0.238 28.493 28.738 -0.012 0.000 0.911 400 Q HN 0.575 nan 8.270 nan 0.000 0.418 401 D N -1.090 119.347 120.400 0.063 0.000 2.097 401 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 401 D C 1.672 178.020 176.300 0.081 0.000 0.989 401 D CA 1.286 55.317 54.000 0.053 0.000 0.827 401 D CB -0.617 40.206 40.800 0.038 0.000 0.966 401 D HN 0.359 nan 8.370 nan 0.000 0.456 402 Y N 1.947 122.260 120.300 0.022 0.000 2.165 402 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 402 Y C 2.065 178.021 175.900 0.093 0.000 1.155 402 Y CA 1.627 59.752 58.100 0.043 0.000 1.164 402 Y CB 0.135 38.622 38.460 0.045 0.000 0.978 402 Y HN -0.117 nan 8.280 nan 0.000 0.513 403 E N -0.010 120.286 120.200 0.160 0.000 2.112 403 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 403 E C 2.428 179.059 176.600 0.052 0.000 0.979 403 E CA 0.902 57.387 56.400 0.141 0.000 0.814 403 E CB -0.624 29.181 29.700 0.175 0.000 0.762 403 E HN 0.561 nan 8.360 nan 0.000 0.460 404 A N 1.342 124.180 122.820 0.030 0.000 1.908 404 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 404 A C 2.452 180.012 177.584 -0.041 0.000 1.181 404 A CA 2.026 54.066 52.037 0.004 0.000 0.627 404 A CB -1.007 17.998 19.000 0.009 0.000 0.818 404 A HN 0.332 nan 8.150 nan 0.000 0.445 405 G N -1.910 106.838 108.800 -0.088 0.000 2.395 405 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 405 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 405 G C 1.556 176.325 174.900 -0.219 0.000 1.177 405 G CA 0.763 45.785 45.100 -0.129 0.000 0.794 405 G HN 0.457 nan 8.290 nan 0.000 0.532 406 Q N -0.316 119.254 119.800 -0.384 0.000 2.396 406 Q HA 0.081 4.421 4.340 -0.000 0.000 0.209 406 Q C 0.058 175.667 176.000 -0.652 0.000 0.906 406 Q CA 0.451 55.918 55.803 -0.560 0.000 0.927 406 Q CB 0.570 28.766 28.738 -0.905 0.000 1.069 406 Q HN 0.567 nan 8.270 nan 0.000 0.523 407 H N -0.004 118.983 119.070 -0.138 0.000 2.511 407 H HA 0.255 4.811 4.556 -0.000 0.000 0.228 407 H C 0.870 176.178 175.328 -0.033 0.000 1.424 407 H CA -0.030 55.983 56.048 -0.057 0.000 1.321 407 H CB 0.257 30.006 29.762 -0.021 0.000 1.720 407 H HN 0.141 nan 8.280 nan 0.000 0.512 408 M N -0.127 119.486 119.600 0.021 0.000 2.419 408 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 408 M C 1.992 178.312 176.300 0.034 0.000 1.082 408 M CA 1.038 56.350 55.300 0.019 0.000 1.119 408 M CB -0.042 32.553 32.600 -0.009 0.000 1.398 408 M HN 0.160 nan 8.290 nan 0.000 0.453 409 E N 1.045 121.271 120.200 0.044 0.000 2.516 409 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 409 E C -0.437 176.199 176.600 0.060 0.000 1.069 409 E CA 0.994 57.423 56.400 0.047 0.000 0.876 409 E CB -0.236 29.492 29.700 0.046 0.000 0.843 409 E HN 0.360 nan 8.360 nan 0.000 0.530 410 D N 0.774 121.220 120.400 0.076 0.000 2.381 410 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 410 D C -2.198 174.136 176.300 0.058 0.000 1.297 410 D CA -1.953 52.083 54.000 0.060 0.000 0.931 410 D CB 1.600 42.433 40.800 0.054 0.000 1.334 410 D HN -0.146 nan 8.370 nan 0.000 0.535 411 P HA 0.069 nan 4.420 nan 0.000 0.242 411 P C 0.817 178.142 177.300 0.041 0.000 1.197 411 P CA 0.186 63.311 63.100 0.042 0.000 0.765 411 P CB 0.454 32.172 31.700 0.031 0.000 0.936 412 R N -0.866 119.657 120.500 0.038 0.000 2.373 412 R HA 0.207 4.547 4.340 -0.000 0.000 0.221 412 R C 2.311 178.633 176.300 0.037 0.000 0.893 412 R CA -0.259 55.863 56.100 0.036 0.000 1.049 412 R CB -0.099 30.217 30.300 0.028 0.000 1.119 412 R HN -0.017 nan 8.270 nan 0.000 0.535 413 R N 1.313 121.831 120.500 0.031 0.000 2.165 413 R HA -0.263 4.077 4.340 -0.000 0.000 0.254 413 R C 1.958 178.278 176.300 0.034 0.000 1.153 413 R CA 2.109 58.215 56.100 0.011 0.000 0.971 413 R CB -0.257 30.019 30.300 -0.040 0.000 0.878 413 R HN 0.212 nan 8.270 nan 0.000 0.449 414 A N -0.199 122.659 122.820 0.063 0.000 1.865 414 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 414 A C 2.403 180.029 177.584 0.070 0.000 1.191 414 A CA 1.907 53.996 52.037 0.087 0.000 0.623 414 A CB -1.460 17.610 19.000 0.117 0.000 0.826 414 A HN 0.607 nan 8.150 nan 0.000 0.444 415 G N -0.548 108.289 108.800 0.061 0.000 2.432 415 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 415 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 415 G C 1.639 176.558 174.900 0.031 0.000 1.135 415 G CA 1.108 46.233 45.100 0.042 0.000 0.767 415 G HN 0.605 nan 8.290 nan 0.000 0.550 416 K N -0.442 119.978 120.400 0.033 0.000 2.097 416 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 416 K C 2.615 179.244 176.600 0.048 0.000 1.049 416 K CA 0.967 57.271 56.287 0.030 0.000 0.933 416 K CB -0.183 32.332 32.500 0.025 0.000 0.717 416 K HN 0.204 nan 8.250 nan 0.000 0.442 417 M N 0.774 120.415 119.600 0.069 0.000 2.077 417 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 417 M C 2.256 178.612 176.300 0.093 0.000 1.070 417 M CA 1.570 56.939 55.300 0.114 0.000 1.125 417 M CB -0.880 31.779 32.600 0.100 0.000 1.339 417 M HN 0.145 nan 8.290 nan 0.000 0.409 418 L N -0.715 120.534 121.223 0.044 0.000 2.127 418 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 418 L C 2.380 179.254 176.870 0.007 0.000 1.089 418 L CA 1.047 55.892 54.840 0.008 0.000 0.757 418 L CB -0.602 41.434 42.059 -0.038 0.000 0.899 418 L HN 0.319 nan 8.230 nan 0.000 0.434 419 M N -0.537 119.069 119.600 0.010 0.000 2.686 419 M HA -0.080 4.400 4.480 -0.000 0.000 0.246 419 M C 1.901 178.193 176.300 -0.013 0.000 1.096 419 M CA 1.249 56.547 55.300 -0.004 0.000 1.076 419 M CB -0.277 32.320 32.600 -0.005 0.000 1.504 419 M HN 0.356 nan 8.290 nan 0.000 0.524 420 T N -2.609 111.947 114.554 0.003 0.000 3.100 420 T HA 0.124 4.474 4.350 -0.000 0.000 0.253 420 T C 1.526 176.224 174.700 -0.002 0.000 1.118 420 T CA 0.193 62.270 62.100 -0.038 0.000 1.058 420 T CB -0.235 68.590 68.868 -0.071 0.000 0.953 420 T HN 0.335 nan 8.240 nan 0.000 0.515 421 L N 0.759 121.995 121.223 0.021 0.000 2.093 421 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 421 L C -0.397 176.470 176.870 -0.005 0.000 1.085 421 L CA 0.940 55.791 54.840 0.019 0.000 0.755 421 L CB -1.521 40.542 42.059 0.008 0.000 0.904 421 L HN 0.194 nan 8.230 nan 0.000 0.435 422 P HA -0.238 nan 4.420 nan 0.000 0.214 422 P C 1.791 179.075 177.300 -0.026 0.000 1.163 422 P CA 1.305 64.391 63.100 -0.023 0.000 0.889 422 P CB -0.001 31.684 31.700 -0.025 0.000 0.790 423 L N -1.068 120.134 121.223 -0.035 0.000 2.083 423 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 423 L C 2.110 178.963 176.870 -0.029 0.000 1.083 423 L CA 1.627 56.442 54.840 -0.041 0.000 0.752 423 L CB -1.596 40.423 42.059 -0.066 0.000 0.899 423 L HN -0.134 nan 8.230 nan 0.000 0.433 424 L N -0.155 121.059 121.223 -0.015 0.000 1.989 424 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 424 L C 2.744 179.605 176.870 -0.016 0.000 1.071 424 L CA 2.135 56.978 54.840 0.005 0.000 0.749 424 L CB -0.857 41.226 42.059 0.040 0.000 0.890 424 L HN 0.347 nan 8.230 nan 0.000 0.431 425 R N -0.307 120.180 120.500 -0.023 0.000 2.083 425 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 425 R C 2.441 178.717 176.300 -0.039 0.000 1.137 425 R CA 2.175 58.252 56.100 -0.038 0.000 0.951 425 R CB -0.825 29.455 30.300 -0.033 0.000 0.851 425 R HN 0.673 nan 8.270 nan 0.000 0.434 426 Q N -0.912 118.870 119.800 -0.029 0.000 2.096 426 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 426 Q C 1.400 177.390 176.000 -0.018 0.000 0.982 426 Q CA 2.374 58.163 55.803 -0.023 0.000 0.850 426 Q CB -0.109 28.616 28.738 -0.021 0.000 0.901 426 Q HN 0.439 nan 8.270 nan 0.000 0.422 427 T N -0.116 114.428 114.554 -0.016 0.000 2.857 427 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 427 T C 1.868 176.565 174.700 -0.005 0.000 1.048 427 T CA 1.097 63.196 62.100 -0.002 0.000 1.139 427 T CB -0.266 68.603 68.868 0.001 0.000 0.874 427 T HN 0.344 nan 8.240 nan 0.000 0.455 428 S N 1.035 116.712 115.700 -0.038 0.000 2.353 428 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 428 S C 2.193 176.743 174.600 -0.084 0.000 1.035 428 S CA 2.229 60.374 58.200 -0.091 0.000 1.025 428 S CB -0.918 62.200 63.200 -0.138 0.000 0.902 428 S HN 0.531 nan 8.310 nan 0.000 0.440 429 T N 1.759 116.276 114.554 -0.062 0.000 2.684 429 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 429 T C 1.864 176.573 174.700 0.015 0.000 1.036 429 T CA 1.785 63.862 62.100 -0.038 0.000 1.148 429 T CB -0.433 68.415 68.868 -0.032 0.000 0.863 429 T HN 0.529 nan 8.240 nan 0.000 0.436 430 K N 1.015 121.432 120.400 0.028 0.000 2.044 430 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 430 K C 2.437 179.118 176.600 0.135 0.000 1.049 430 K CA 1.441 57.766 56.287 0.062 0.000 0.927 430 K CB -0.363 32.161 32.500 0.040 0.000 0.713 430 K HN 0.308 nan 8.250 nan 0.000 0.443 431 A N 0.251 123.160 122.820 0.148 0.000 1.873 431 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 431 A C 2.254 180.054 177.584 0.360 0.000 1.186 431 A CA 1.585 53.802 52.037 0.300 0.000 0.616 431 A CB -0.706 18.427 19.000 0.223 0.000 0.823 431 A HN 0.160 nan 8.150 nan 0.000 0.442 432 V N 0.201 120.200 119.914 0.143 0.000 2.282 432 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 432 V C 2.683 178.924 176.094 0.244 0.000 1.057 432 V CA 2.463 64.843 62.300 0.133 0.000 1.032 432 V CB -0.962 30.838 31.823 -0.040 0.000 0.645 432 V HN 0.657 nan 8.190 nan 0.000 0.447 433 Q N -1.226 118.685 119.800 0.185 0.000 2.119 433 Q HA -0.237 4.103 4.340 -0.000 0.000 0.201 433 Q C 2.233 178.389 176.000 0.262 0.000 0.972 433 Q CA 1.885 57.806 55.803 0.196 0.000 0.847 433 Q CB -0.237 28.576 28.738 0.125 0.000 0.903 433 Q HN 0.802 nan 8.270 nan 0.000 0.433 434 H N -0.185 118.984 119.070 0.165 0.000 2.299 434 H HA -0.096 4.460 4.556 -0.000 0.000 0.302 434 H C 1.335 176.682 175.328 0.030 0.000 1.078 434 H CA 1.577 57.657 56.048 0.053 0.000 1.323 434 H CB -0.191 29.548 29.762 -0.039 0.000 1.381 434 H HN 0.146 nan 8.280 nan 0.000 0.498 435 F N -1.095 118.944 119.950 0.149 0.000 2.365 435 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 435 F C 2.019 177.918 175.800 0.166 0.000 1.090 435 F CA 0.819 58.904 58.000 0.142 0.000 1.408 435 F CB -0.419 38.795 39.000 0.357 0.000 1.060 435 F HN 0.241 nan 8.300 nan 0.000 0.534 436 Y N 1.155 121.579 120.300 0.208 0.000 2.263 436 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 436 Y C 2.169 178.103 175.900 0.057 0.000 1.130 436 Y CA 1.394 59.575 58.100 0.135 0.000 1.179 436 Y CB -0.529 37.998 38.460 0.112 0.000 0.998 436 Y HN -0.083 nan 8.280 nan 0.000 0.532 437 N N 0.627 119.363 118.700 0.060 0.000 2.120 437 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 437 N C 1.948 177.369 175.510 -0.149 0.000 1.024 437 N CA 2.001 55.015 53.050 -0.061 0.000 0.852 437 N CB -0.520 37.944 38.487 -0.039 0.000 1.003 437 N HN 0.433 nan 8.380 nan 0.000 0.424 438 I N 1.392 121.846 120.570 -0.194 0.000 2.226 438 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 438 I C 2.469 178.534 176.117 -0.088 0.000 1.100 438 I CA 1.065 62.264 61.300 -0.169 0.000 1.374 438 I CB -0.208 37.656 38.000 -0.227 0.000 1.057 438 I HN 0.161 nan 8.210 nan 0.000 0.413 439 K N 1.521 121.887 120.400 -0.058 0.000 2.044 439 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 439 K C 2.136 178.645 176.600 -0.152 0.000 1.049 439 K CA 1.699 57.939 56.287 -0.077 0.000 0.927 439 K CB -0.198 32.235 32.500 -0.113 0.000 0.713 439 K HN 0.272 nan 8.250 nan 0.000 0.443 440 L N 0.756 121.834 121.223 -0.242 0.000 2.093 440 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 440 L C 2.215 179.018 176.870 -0.111 0.000 1.085 440 L CA 1.374 56.095 54.840 -0.199 0.000 0.755 440 L CB -0.356 41.572 42.059 -0.218 0.000 0.904 440 L HN 0.270 nan 8.230 nan 0.000 0.435 441 E N 0.004 120.146 120.200 -0.098 0.000 2.333 441 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 441 E C 1.594 178.160 176.600 -0.056 0.000 1.007 441 E CA 0.602 56.961 56.400 -0.068 0.000 0.845 441 E CB -0.141 29.517 29.700 -0.069 0.000 0.766 441 E HN 0.595 nan 8.360 nan 0.000 0.507 442 G N 1.197 109.962 108.800 -0.059 0.000 2.189 442 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 442 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 442 G C 0.881 175.759 174.900 -0.036 0.000 0.975 442 G CA 0.959 46.032 45.100 -0.045 0.000 0.644 442 G HN 0.304 nan 8.290 nan 0.000 0.537 443 K N -0.690 119.688 120.400 -0.037 0.000 2.400 443 K HA 0.328 4.648 4.320 -0.000 0.000 0.194 443 K C 0.514 177.097 176.600 -0.028 0.000 1.033 443 K CA 0.550 56.819 56.287 -0.031 0.000 1.021 443 K CB 1.019 33.501 32.500 -0.030 0.000 0.808 443 K HN 0.293 nan 8.250 nan 0.000 0.505 444 V N 4.404 124.303 119.914 -0.025 0.000 2.334 444 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 444 V C -2.387 173.695 176.094 -0.019 0.000 1.016 444 V CA -2.091 60.198 62.300 -0.017 0.000 0.832 444 V CB 1.164 32.986 31.823 -0.001 0.000 0.999 444 V HN 0.056 nan 8.190 nan 0.000 0.439 445 P HA 0.436 nan 4.420 nan 0.000 0.275 445 P C -0.774 176.481 177.300 -0.075 0.000 1.228 445 P CA -0.248 62.810 63.100 -0.070 0.000 0.786 445 P CB 0.655 32.294 31.700 -0.101 0.000 0.927 446 M N 1.645 121.200 119.600 -0.076 0.000 2.326 446 M HA 0.277 4.757 4.480 -0.000 0.000 0.292 446 M C 0.112 176.392 176.300 -0.033 0.000 1.081 446 M CA -0.559 54.737 55.300 -0.006 0.000 0.919 446 M CB 2.032 34.726 32.600 0.157 0.000 1.634 446 M HN 0.359 nan 8.290 nan 0.000 0.451 447 H N 1.594 120.673 119.070 0.016 0.000 2.671 447 H HA 0.105 4.661 4.556 -0.000 0.000 0.372 447 H C 0.646 176.011 175.328 0.063 0.000 1.227 447 H CA 0.400 56.463 56.048 0.025 0.000 1.426 447 H CB 1.237 30.998 29.762 -0.002 0.000 1.480 447 H HN 0.690 nan 8.280 nan 0.000 0.611 448 K N 0.570 121.057 120.400 0.146 0.000 1.978 448 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 448 K C 2.123 178.756 176.600 0.056 0.000 1.049 448 K CA 1.318 57.650 56.287 0.074 0.000 0.939 448 K CB -0.243 32.286 32.500 0.048 0.000 0.721 448 K HN 0.319 nan 8.250 nan 0.000 0.441 449 L N 0.866 122.118 121.223 0.048 0.000 2.013 449 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 449 L C 2.124 178.943 176.870 -0.086 0.000 1.073 449 L CA 1.723 56.548 54.840 -0.025 0.000 0.753 449 L CB -0.738 41.309 42.059 -0.020 0.000 0.890 449 L HN 0.278 nan 8.230 nan 0.000 0.432 450 F N -0.510 119.355 119.950 -0.142 0.000 2.069 450 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 450 F C 2.207 177.901 175.800 -0.177 0.000 1.113 450 F CA 2.012 59.890 58.000 -0.203 0.000 1.214 450 F CB -0.457 38.498 39.000 -0.076 0.000 0.978 450 F HN 0.041 nan 8.300 nan 0.000 0.474 451 L N 0.096 121.344 121.223 0.041 0.000 2.013 451 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 451 L C 2.550 179.357 176.870 -0.105 0.000 1.073 451 L CA 2.101 56.933 54.840 -0.013 0.000 0.753 451 L CB -0.856 41.237 42.059 0.057 0.000 0.890 451 L HN 0.276 nan 8.230 nan 0.000 0.432 452 E N -0.292 119.840 120.200 -0.113 0.000 2.085 452 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 452 E C 2.278 178.763 176.600 -0.193 0.000 0.994 452 E CA 1.362 57.694 56.400 -0.114 0.000 0.801 452 E CB 0.112 29.754 29.700 -0.096 0.000 0.743 452 E HN 0.321 nan 8.360 nan 0.000 0.453 453 M N 0.018 119.369 119.600 -0.415 0.000 2.200 453 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 453 M C 2.318 178.404 176.300 -0.356 0.000 1.066 453 M CA 0.704 55.607 55.300 -0.663 0.000 1.127 453 M CB -0.864 30.777 32.600 -1.597 0.000 1.379 453 M HN 0.226 nan 8.290 nan 0.000 0.420 454 L N 1.025 122.028 121.223 -0.366 0.000 2.046 454 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 454 L C 0.985 177.948 176.870 0.155 0.000 1.077 454 L CA 1.748 56.599 54.840 0.018 0.000 0.747 454 L CB -0.493 41.501 42.059 -0.107 0.000 0.896 454 L HN 0.295 nan 8.230 nan 0.000 0.432 455 E N -0.152 120.107 120.200 0.097 0.000 2.452 455 E HA 0.444 4.794 4.350 -0.000 0.000 0.293 455 E C -0.151 176.495 176.600 0.076 0.000 1.535 455 E CA 0.142 56.625 56.400 0.139 0.000 1.816 455 E CB -0.048 29.731 29.700 0.133 0.000 1.494 455 E HN 0.458 nan 8.360 nan 0.000 0.464 456 A N 0.000 122.871 122.820 0.085 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 456 A CA 0.000 52.094 52.037 0.095 0.000 0.836 456 A CB 0.000 19.053 19.000 0.088 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486