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 3eaq_1_A DATA FIRST_RESID 211 DATA SEQUENCE VTYEEEAVPA PVRGRLEVLS DLLYVASPDR AMVFTRTKAE TEEIAQGLLR DATA SEQUENCE LGHPAQALHG DLSQGERERV LGAFRQGEVR VLVATDVAAR GLDIPQVDLV DATA SEQUENCE VHYRLPDRAE AYQHRSGRTG RAXXGGRVVL LYGPRERRDV EALERAVGRR DATA SEQUENCE FKRVNPPTPE EVLEAKWRHL LARLARVPEK DYRLYQDFAG RLFAEGRVEV DATA SEQUENCE VAALLALLL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.928 176.094 -0.277 0.000 1.182 211 V CA 0.000 62.114 62.300 -0.309 0.000 1.235 211 V CB 0.000 31.425 31.823 -0.664 0.000 1.184 212 T N 0.550 114.938 114.554 -0.277 0.000 3.194 212 T HA 0.243 4.593 4.350 0.000 0.000 0.251 212 T C -0.131 174.559 174.700 -0.018 0.000 1.132 212 T CA 1.428 63.466 62.100 -0.104 0.000 1.028 212 T CB -0.811 68.039 68.868 -0.029 0.000 0.976 212 T HN 0.834 nan 8.240 nan 0.000 0.535 213 Y N -0.360 119.981 120.300 0.069 0.000 2.602 213 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 213 Y C -0.344 175.609 175.900 0.089 0.000 1.029 213 Y CA -2.725 55.418 58.100 0.072 0.000 1.080 213 Y CB 0.767 39.269 38.460 0.069 0.000 1.284 213 Y HN -0.190 nan 8.280 nan 0.000 0.485 214 E N 0.476 120.908 120.200 0.386 0.000 2.250 214 E HA 0.510 4.860 4.350 0.000 0.000 0.269 214 E C -1.527 175.258 176.600 0.308 0.000 1.018 214 E CA -0.731 55.834 56.400 0.276 0.000 0.873 214 E CB 1.141 30.941 29.700 0.167 0.000 1.134 214 E HN 0.750 nan 8.360 nan 0.000 0.403 215 E N 1.819 122.179 120.200 0.266 0.000 2.304 215 E HA 0.409 4.759 4.350 0.000 0.000 0.277 215 E C -1.227 175.476 176.600 0.172 0.000 0.898 215 E CA -0.760 55.773 56.400 0.221 0.000 0.764 215 E CB 2.000 31.920 29.700 0.366 0.000 1.216 215 E HN 0.310 nan 8.360 nan 0.000 0.419 216 E N 0.947 121.188 120.200 0.069 0.000 2.369 216 E HA 0.711 5.061 4.350 0.000 0.000 0.270 216 E C -1.325 175.287 176.600 0.020 0.000 0.909 216 E CA -1.484 54.963 56.400 0.078 0.000 0.775 216 E CB 2.291 32.031 29.700 0.067 0.000 1.270 216 E HN 0.520 nan 8.360 nan 0.000 0.445 217 A N 1.491 124.371 122.820 0.099 0.000 2.304 217 A HA 0.561 4.881 4.320 0.000 0.000 0.314 217 A C -0.775 176.893 177.584 0.140 0.000 1.187 217 A CA -0.667 51.460 52.037 0.149 0.000 0.810 217 A CB 0.650 19.824 19.000 0.290 0.000 1.183 217 A HN 0.298 nan 8.150 nan 0.000 0.487 218 V N 3.177 123.088 119.914 -0.005 0.000 2.409 218 V HA 0.472 4.592 4.120 0.000 0.000 0.291 218 V C -2.430 173.351 176.094 -0.523 0.000 1.020 218 V CA -2.128 60.072 62.300 -0.166 0.000 0.848 218 V CB 1.386 33.148 31.823 -0.103 0.000 0.990 218 V HN 0.796 nan 8.190 nan 0.000 0.430 219 P HA 0.430 nan 4.420 nan 0.000 0.271 219 P C -0.534 176.500 177.300 -0.444 0.000 1.216 219 P CA 0.192 62.747 63.100 -0.909 0.000 0.771 219 P CB 1.357 32.798 31.700 -0.431 0.000 0.864 220 A N 4.547 127.147 122.820 -0.367 0.000 2.518 220 A HA 0.527 4.847 4.320 0.000 0.000 0.295 220 A C -2.923 174.579 177.584 -0.137 0.000 1.052 220 A CA -1.261 50.656 52.037 -0.200 0.000 0.824 220 A CB 1.047 19.932 19.000 -0.191 0.000 1.325 220 A HN 0.335 nan 8.150 nan 0.000 0.394 221 P HA 0.105 nan 4.420 nan 0.000 0.268 221 P C 1.107 178.376 177.300 -0.051 0.000 1.204 221 P CA 0.233 63.305 63.100 -0.046 0.000 0.768 221 P CB 1.089 32.774 31.700 -0.025 0.000 0.842 222 V N 3.238 123.128 119.914 -0.041 0.000 2.764 222 V HA -0.251 3.869 4.120 0.000 0.000 0.261 222 V C 2.603 178.693 176.094 -0.006 0.000 1.108 222 V CA 1.667 63.943 62.300 -0.039 0.000 1.129 222 V CB -0.890 30.922 31.823 -0.018 0.000 0.701 222 V HN 0.560 nan 8.190 nan 0.000 0.495 223 R N 0.273 120.771 120.500 -0.002 0.000 2.064 223 R HA -0.047 4.293 4.340 0.000 0.000 0.228 223 R C 2.047 178.357 176.300 0.017 0.000 1.144 223 R CA 1.620 57.727 56.100 0.011 0.000 0.932 223 R CB -1.119 29.186 30.300 0.007 0.000 0.833 223 R HN 0.520 nan 8.270 nan 0.000 0.429 224 G N 0.081 108.883 108.800 0.003 0.000 3.518 224 G HA2 0.020 3.980 3.960 0.000 0.000 0.273 224 G HA3 0.020 3.980 3.960 0.000 0.000 0.273 224 G C 1.176 176.077 174.900 0.002 0.000 1.199 224 G CA -0.404 44.702 45.100 0.010 0.000 0.899 224 G HN 0.188 nan 8.290 nan 0.000 0.533 225 R N -0.759 119.736 120.500 -0.008 0.000 2.189 225 R HA 0.099 4.439 4.340 0.000 0.000 0.218 225 R C 2.156 178.507 176.300 0.084 0.000 1.074 225 R CA 0.413 56.475 56.100 -0.063 0.000 0.991 225 R CB 0.012 30.185 30.300 -0.211 0.000 0.883 225 R HN 0.404 nan 8.270 nan 0.000 0.457 226 L N 0.838 122.158 121.223 0.163 0.000 2.034 226 L HA -0.074 4.266 4.340 0.000 0.000 0.203 226 L C 2.079 179.018 176.870 0.115 0.000 1.074 226 L CA 1.826 56.784 54.840 0.197 0.000 0.748 226 L CB -0.517 41.622 42.059 0.134 0.000 0.905 226 L HN 0.086 nan 8.230 nan 0.000 0.439 227 E N -0.359 119.892 120.200 0.086 0.000 2.049 227 E HA -0.225 4.125 4.350 0.000 0.000 0.198 227 E C 2.145 178.789 176.600 0.073 0.000 1.007 227 E CA 2.167 58.617 56.400 0.083 0.000 0.809 227 E CB -0.229 29.512 29.700 0.068 0.000 0.749 227 E HN 0.403 nan 8.360 nan 0.000 0.450 228 V N 1.735 121.676 119.914 0.045 0.000 2.278 228 V HA -0.306 3.814 4.120 0.000 0.000 0.251 228 V C 2.569 178.679 176.094 0.028 0.000 1.062 228 V CA 1.882 64.195 62.300 0.022 0.000 1.038 228 V CB -0.723 31.086 31.823 -0.024 0.000 0.646 228 V HN 0.284 nan 8.190 nan 0.000 0.447 229 L N 0.567 121.820 121.223 0.050 0.000 1.955 229 L HA -0.183 4.157 4.340 0.000 0.000 0.213 229 L C 2.729 179.558 176.870 -0.070 0.000 1.072 229 L CA 2.611 57.470 54.840 0.032 0.000 0.755 229 L CB -1.323 40.811 42.059 0.124 0.000 0.888 229 L HN 0.424 nan 8.230 nan 0.000 0.432 230 S N -0.639 115.016 115.700 -0.075 0.000 2.380 230 S HA -0.296 4.174 4.470 0.000 0.000 0.229 230 S C 1.817 176.433 174.600 0.027 0.000 1.050 230 S CA 1.991 60.109 58.200 -0.136 0.000 1.100 230 S CB -0.749 62.523 63.200 0.121 0.000 0.984 230 S HN 0.649 nan 8.310 nan 0.000 0.434 231 D N 0.940 121.440 120.400 0.167 0.000 2.158 231 D HA -0.067 4.573 4.640 0.000 0.000 0.197 231 D C 1.892 178.286 176.300 0.156 0.000 0.995 231 D CA 1.069 55.207 54.000 0.230 0.000 0.846 231 D CB -0.447 40.442 40.800 0.147 0.000 0.941 231 D HN 0.420 nan 8.370 nan 0.000 0.456 232 L N -0.176 121.083 121.223 0.061 0.000 2.217 232 L HA -0.059 4.281 4.340 0.000 0.000 0.211 232 L C 2.316 179.197 176.870 0.019 0.000 1.107 232 L CA 0.436 55.299 54.840 0.038 0.000 0.783 232 L CB -0.037 42.025 42.059 0.005 0.000 0.919 232 L HN 0.063 nan 8.230 nan 0.000 0.442 233 L N -2.239 118.945 121.223 -0.066 0.000 2.131 233 L HA -0.185 4.155 4.340 0.000 0.000 0.206 233 L C 2.356 179.211 176.870 -0.025 0.000 1.087 233 L CA 1.186 55.937 54.840 -0.147 0.000 0.767 233 L CB -0.454 41.303 42.059 -0.502 0.000 0.917 233 L HN 0.193 nan 8.230 nan 0.000 0.441 234 Y N -0.607 119.793 120.300 0.166 0.000 2.163 234 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 234 Y C 2.559 178.531 175.900 0.119 0.000 1.136 234 Y CA 1.125 59.309 58.100 0.140 0.000 1.147 234 Y CB -0.292 38.258 38.460 0.149 0.000 0.987 234 Y HN -0.135 nan 8.280 nan 0.000 0.509 235 V N -0.242 119.837 119.914 0.276 0.000 2.287 235 V HA -0.376 3.744 4.120 0.000 0.000 0.248 235 V C 2.314 178.522 176.094 0.191 0.000 1.053 235 V CA 2.081 64.510 62.300 0.216 0.000 1.027 235 V CB -1.272 30.644 31.823 0.155 0.000 0.646 235 V HN 0.484 nan 8.190 nan 0.000 0.447 236 A N -1.689 121.208 122.820 0.128 0.000 1.984 236 A HA 0.067 4.387 4.320 0.000 0.000 0.214 236 A C 1.533 179.174 177.584 0.095 0.000 1.173 236 A CA 0.941 53.041 52.037 0.105 0.000 0.673 236 A CB -0.262 18.777 19.000 0.064 0.000 0.830 236 A HN 0.612 nan 8.150 nan 0.000 0.453 237 S N 0.815 116.539 115.700 0.040 0.000 3.247 237 S HA -0.094 4.376 4.470 0.000 0.000 0.341 237 S C -2.044 172.546 174.600 -0.017 0.000 0.924 237 S CA 0.412 58.580 58.200 -0.053 0.000 1.323 237 S CB -0.907 62.105 63.200 -0.314 0.000 0.918 237 S HN 0.566 nan 8.310 nan 0.000 0.523 238 P HA 0.288 nan 4.420 nan 0.000 0.279 238 P C 0.972 178.260 177.300 -0.020 0.000 1.252 238 P CA -0.549 62.553 63.100 0.003 0.000 0.811 238 P CB 0.663 32.368 31.700 0.010 0.000 1.035 239 D N 1.195 121.576 120.400 -0.031 0.000 2.127 239 D HA -0.136 4.504 4.640 0.000 0.000 0.190 239 D C 0.249 176.475 176.300 -0.123 0.000 1.000 239 D CA 1.406 55.362 54.000 -0.073 0.000 0.839 239 D CB 0.398 41.150 40.800 -0.079 0.000 0.955 239 D HN 0.395 nan 8.370 nan 0.000 0.446 240 R N -0.453 119.981 120.500 -0.109 0.000 2.513 240 R HA 0.674 5.014 4.340 0.000 0.000 0.301 240 R C -0.856 175.505 176.300 0.101 0.000 0.968 240 R CA -0.622 55.415 56.100 -0.105 0.000 0.872 240 R CB 2.364 32.476 30.300 -0.312 0.000 1.177 240 R HN -0.064 nan 8.270 nan 0.000 0.444 241 A N 3.558 126.513 122.820 0.225 0.000 2.331 241 A HA 0.612 4.932 4.320 0.000 0.000 0.320 241 A C -0.703 176.953 177.584 0.121 0.000 1.138 241 A CA -0.739 51.376 52.037 0.130 0.000 0.790 241 A CB 1.457 20.478 19.000 0.034 0.000 1.206 241 A HN 0.784 nan 8.150 nan 0.000 0.470 242 M N 3.815 123.442 119.600 0.045 0.000 2.114 242 M HA 0.553 5.033 4.480 0.000 0.000 0.332 242 M C -1.752 174.511 176.300 -0.062 0.000 1.014 242 M CA -0.270 54.982 55.300 -0.080 0.000 0.956 242 M CB 1.152 33.747 32.600 -0.008 0.000 1.551 242 M HN 0.333 nan 8.290 nan 0.000 0.427 243 V N 6.399 126.204 119.914 -0.182 0.000 2.357 243 V HA 0.452 4.572 4.120 0.000 0.000 0.284 243 V C -0.792 175.203 176.094 -0.164 0.000 1.018 243 V CA -0.463 61.783 62.300 -0.090 0.000 0.841 243 V CB 0.732 32.484 31.823 -0.118 0.000 0.991 243 V HN 0.670 nan 8.190 nan 0.000 0.437 244 F N 2.795 122.655 119.950 -0.150 0.000 2.394 244 F HA 0.691 5.219 4.527 0.001 0.000 0.340 244 F C 0.701 176.493 175.800 -0.013 0.000 1.105 244 F CA -0.056 57.878 58.000 -0.109 0.000 1.124 244 F CB 1.867 40.774 39.000 -0.155 0.000 1.145 244 F HN 0.451 nan 8.300 nan 0.000 0.505 245 T N 1.318 115.962 114.554 0.150 0.000 2.838 245 T HA 0.301 4.651 4.350 0.000 0.000 0.292 245 T C 0.878 175.656 174.700 0.129 0.000 1.113 245 T CA -0.643 61.548 62.100 0.152 0.000 1.008 245 T CB 1.660 70.570 68.868 0.070 0.000 1.259 245 T HN 0.719 nan 8.240 nan 0.000 0.520 246 R N 0.091 120.664 120.500 0.122 0.000 2.236 246 R HA 0.117 4.457 4.340 0.000 0.000 0.208 246 R C 0.614 176.952 176.300 0.062 0.000 1.036 246 R CA 1.186 57.342 56.100 0.094 0.000 1.001 246 R CB -0.082 30.271 30.300 0.088 0.000 0.896 246 R HN 0.731 nan 8.270 nan 0.000 0.464 247 T N -2.867 111.715 114.554 0.047 0.000 2.812 247 T HA 0.233 4.583 4.350 0.000 0.000 0.294 247 T C 0.325 175.035 174.700 0.017 0.000 1.159 247 T CA -0.820 61.295 62.100 0.025 0.000 1.008 247 T CB 1.747 70.626 68.868 0.018 0.000 1.289 247 T HN 0.046 nan 8.240 nan 0.000 0.514 248 K N 1.145 121.544 120.400 -0.001 0.000 2.155 248 K HA 0.340 4.660 4.320 0.000 0.000 0.203 248 K C 2.281 178.900 176.600 0.031 0.000 1.052 248 K CA 1.551 57.846 56.287 0.012 0.000 0.948 248 K CB -0.980 31.422 32.500 -0.162 0.000 0.728 248 K HN 0.603 nan 8.250 nan 0.000 0.448 249 A N 1.073 123.887 122.820 -0.009 0.000 1.933 249 A HA -0.167 4.153 4.320 0.000 0.000 0.218 249 A C 2.099 179.680 177.584 -0.005 0.000 1.175 249 A CA 1.699 53.733 52.037 -0.006 0.000 0.628 249 A CB -0.584 18.410 19.000 -0.010 0.000 0.814 249 A HN 0.476 nan 8.150 nan 0.000 0.444 250 E N -0.633 119.563 120.200 -0.007 0.000 2.001 250 E HA -0.153 4.197 4.350 0.000 0.000 0.193 250 E C 2.361 178.909 176.600 -0.086 0.000 0.994 250 E CA 2.195 58.576 56.400 -0.033 0.000 0.815 250 E CB -0.343 29.357 29.700 0.000 0.000 0.770 250 E HN 0.753 nan 8.360 nan 0.000 0.453 251 T N -0.392 114.116 114.554 -0.076 0.000 2.653 251 T HA -0.329 4.021 4.350 0.000 0.000 0.267 251 T C 1.878 176.512 174.700 -0.110 0.000 1.037 251 T CA 1.905 63.934 62.100 -0.119 0.000 1.159 251 T CB -0.403 68.411 68.868 -0.091 0.000 0.859 251 T HN 0.064 nan 8.240 nan 0.000 0.449 252 E N 1.253 121.433 120.200 -0.034 0.000 2.028 252 E HA -0.049 4.301 4.350 0.000 0.000 0.190 252 E C 2.331 178.898 176.600 -0.054 0.000 0.984 252 E CA 1.546 57.929 56.400 -0.028 0.000 0.800 252 E CB -0.605 29.123 29.700 0.047 0.000 0.758 252 E HN 0.729 nan 8.360 nan 0.000 0.448 253 E N -0.176 119.995 120.200 -0.049 0.000 2.086 253 E HA -0.228 4.122 4.350 0.000 0.000 0.200 253 E C 2.181 178.725 176.600 -0.092 0.000 1.012 253 E CA 1.586 57.954 56.400 -0.054 0.000 0.812 253 E CB -0.209 29.466 29.700 -0.041 0.000 0.743 253 E HN 0.333 nan 8.360 nan 0.000 0.453 254 I N 0.472 120.946 120.570 -0.159 0.000 2.163 254 I HA -0.258 3.912 4.170 0.000 0.000 0.240 254 I C 2.522 178.530 176.117 -0.182 0.000 1.081 254 I CA 1.041 62.194 61.300 -0.244 0.000 1.353 254 I CB -0.300 37.437 38.000 -0.439 0.000 1.054 254 I HN 0.115 nan 8.210 nan 0.000 0.407 255 A N -0.274 122.448 122.820 -0.164 0.000 2.032 255 A HA -0.301 4.019 4.320 0.000 0.000 0.221 255 A C 2.168 179.704 177.584 -0.080 0.000 1.165 255 A CA 1.785 53.744 52.037 -0.130 0.000 0.645 255 A CB -0.537 18.383 19.000 -0.135 0.000 0.807 255 A HN 0.398 nan 8.150 nan 0.000 0.453 256 Q N -0.602 119.157 119.800 -0.069 0.000 2.079 256 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 256 Q C 2.157 178.143 176.000 -0.024 0.000 0.974 256 Q CA 1.765 57.545 55.803 -0.039 0.000 0.840 256 Q CB -0.882 27.836 28.738 -0.032 0.000 0.898 256 Q HN 0.574 nan 8.270 nan 0.000 0.430 257 G N -0.438 108.341 108.800 -0.034 0.000 2.408 257 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 257 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 257 G C 1.253 176.160 174.900 0.012 0.000 1.150 257 G CA 0.553 45.647 45.100 -0.009 0.000 0.776 257 G HN 0.263 nan 8.290 nan 0.000 0.542 258 L N -0.164 121.049 121.223 -0.017 0.000 1.961 258 L HA 0.063 4.403 4.340 0.000 0.000 0.210 258 L C 2.651 179.573 176.870 0.088 0.000 1.072 258 L CA 1.088 55.939 54.840 0.019 0.000 0.749 258 L CB -0.763 41.256 42.059 -0.067 0.000 0.889 258 L HN 0.194 nan 8.230 nan 0.000 0.432 259 L N -0.527 120.721 121.223 0.041 0.000 2.137 259 L HA -0.278 4.062 4.340 0.000 0.000 0.213 259 L C 2.699 179.595 176.870 0.044 0.000 1.085 259 L CA 1.718 56.582 54.840 0.040 0.000 0.760 259 L CB -0.436 41.629 42.059 0.009 0.000 0.893 259 L HN 0.185 nan 8.230 nan 0.000 0.434 260 R N -1.228 119.297 120.500 0.043 0.000 2.075 260 R HA -0.092 4.248 4.340 0.000 0.000 0.232 260 R C 1.991 178.332 176.300 0.068 0.000 1.126 260 R CA 1.397 57.523 56.100 0.043 0.000 0.963 260 R CB -0.244 30.077 30.300 0.036 0.000 0.858 260 R HN 0.343 nan 8.270 nan 0.000 0.435 261 L N -0.553 120.738 121.223 0.113 0.000 2.610 261 L HA 0.179 4.519 4.340 0.000 0.000 0.232 261 L C 1.023 177.999 176.870 0.176 0.000 1.149 261 L CA 1.038 55.983 54.840 0.176 0.000 0.872 261 L CB 0.580 42.804 42.059 0.275 0.000 0.992 261 L HN 0.547 nan 8.230 nan 0.000 0.447 262 G N -1.660 107.188 108.800 0.080 0.000 2.138 262 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 262 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 262 G C 0.018 174.814 174.900 -0.173 0.000 0.998 262 G CA -0.700 44.401 45.100 0.003 0.000 0.668 262 G HN 0.346 nan 8.290 nan 0.000 0.516 263 H N 0.634 119.703 119.070 -0.000 0.000 2.511 263 H HA 0.317 4.873 4.556 -0.000 0.000 0.328 263 H C -2.442 172.859 175.328 -0.046 0.000 1.044 263 H CA -1.648 54.354 56.048 -0.076 0.000 1.212 263 H CB 2.201 31.867 29.762 -0.160 0.000 1.428 263 H HN 0.062 nan 8.280 nan 0.000 0.483 264 P HA 0.135 nan 4.420 nan 0.000 0.263 264 P C -0.656 176.673 177.300 0.048 0.000 1.601 264 P CA -0.014 63.114 63.100 0.046 0.000 1.161 264 P CB -0.159 31.566 31.700 0.040 0.000 1.730 265 A N 3.694 126.523 122.820 0.015 0.000 2.350 265 A HA 0.662 4.982 4.320 0.000 0.000 0.324 265 A C -0.348 177.194 177.584 -0.071 0.000 1.118 265 A CA -0.464 51.549 52.037 -0.039 0.000 0.783 265 A CB 1.666 20.622 19.000 -0.073 0.000 1.236 265 A HN 0.341 nan 8.150 nan 0.000 0.457 266 Q N 0.097 119.824 119.800 -0.122 0.000 2.379 266 Q HA 0.606 4.946 4.340 0.000 0.000 0.278 266 Q C -0.469 175.399 176.000 -0.220 0.000 1.068 266 Q CA -0.615 55.102 55.803 -0.144 0.000 0.816 266 Q CB 2.492 31.160 28.738 -0.117 0.000 1.387 266 Q HN 0.993 nan 8.270 nan 0.000 0.413 267 A N 1.414 124.096 122.820 -0.230 0.000 2.272 267 A HA 0.689 5.009 4.320 0.000 0.000 0.275 267 A C -0.866 176.490 177.584 -0.380 0.000 1.096 267 A CA -0.261 51.598 52.037 -0.297 0.000 0.822 267 A CB 0.520 19.358 19.000 -0.271 0.000 1.088 267 A HN 0.491 nan 8.150 nan 0.000 0.495 268 L N 1.369 122.356 121.223 -0.394 0.000 2.555 268 L HA 0.595 4.935 4.340 0.000 0.000 0.264 268 L C -0.769 175.943 176.870 -0.264 0.000 0.972 268 L CA -0.036 54.584 54.840 -0.366 0.000 0.876 268 L CB 1.348 43.213 42.059 -0.324 0.000 1.216 268 L HN 1.086 nan 8.230 nan 0.000 0.415 269 H N 1.832 120.835 119.070 -0.112 0.000 3.161 269 H HA 0.717 5.273 4.556 -0.000 0.000 0.285 269 H C 0.563 175.856 175.328 -0.059 0.000 1.588 269 H CA -0.533 55.465 56.048 -0.083 0.000 1.218 269 H CB 0.585 30.302 29.762 -0.074 0.000 1.841 269 H HN 0.218 nan 8.280 nan 0.000 0.623 270 G N -0.927 107.999 108.800 0.209 0.000 2.430 270 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 270 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 270 G C 0.001 174.945 174.900 0.075 0.000 1.146 270 G CA 0.465 45.617 45.100 0.086 0.000 0.793 270 G HN 0.631 nan 8.290 nan 0.000 0.537 271 D N 0.505 120.891 120.400 -0.025 0.000 2.841 271 D HA 0.177 4.817 4.640 0.000 0.000 0.244 271 D C -0.390 176.009 176.300 0.165 0.000 1.228 271 D CA 0.104 54.079 54.000 -0.042 0.000 0.872 271 D CB 0.572 41.224 40.800 -0.247 0.000 1.082 271 D HN 0.043 nan 8.370 nan 0.000 0.457 272 L N 1.104 122.436 121.223 0.181 0.000 2.356 272 L HA 0.238 4.578 4.340 0.000 0.000 0.277 272 L C 0.071 176.968 176.870 0.045 0.000 0.996 272 L CA -1.065 53.842 54.840 0.111 0.000 0.822 272 L CB 1.728 43.818 42.059 0.051 0.000 1.256 272 L HN -0.069 nan 8.230 nan 0.000 0.413 273 S N 2.865 118.580 115.700 0.025 0.000 2.549 273 S HA 0.149 4.619 4.470 0.000 0.000 0.279 273 S C 1.068 175.669 174.600 0.002 0.000 1.321 273 S CA 0.230 58.437 58.200 0.011 0.000 1.054 273 S CB 0.949 64.153 63.200 0.007 0.000 0.899 273 S HN 0.712 nan 8.310 nan 0.000 0.497 274 Q N 3.943 123.743 119.800 0.001 0.000 2.290 274 Q HA -0.132 4.208 4.340 0.000 0.000 0.211 274 Q C 1.695 177.690 176.000 -0.008 0.000 0.991 274 Q CA 2.543 58.344 55.803 -0.004 0.000 0.893 274 Q CB -1.065 27.672 28.738 -0.002 0.000 0.913 274 Q HN 0.938 nan 8.270 nan 0.000 0.428 275 G N 0.510 109.307 108.800 -0.006 0.000 2.404 275 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 275 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 275 G C 1.072 175.964 174.900 -0.013 0.000 1.189 275 G CA 0.679 45.774 45.100 -0.007 0.000 0.789 275 G HN 0.677 nan 8.290 nan 0.000 0.533 276 E N 0.229 120.420 120.200 -0.015 0.000 2.204 276 E HA -0.102 4.248 4.350 0.000 0.000 0.195 276 E C 2.344 178.920 176.600 -0.040 0.000 0.990 276 E CA 0.574 56.959 56.400 -0.025 0.000 0.821 276 E CB -0.168 29.517 29.700 -0.025 0.000 0.750 276 E HN 0.377 nan 8.360 nan 0.000 0.477 277 R N 1.348 121.825 120.500 -0.038 0.000 2.236 277 R HA -0.074 4.266 4.340 0.000 0.000 0.208 277 R C 1.349 177.627 176.300 -0.037 0.000 1.036 277 R CA 0.876 56.945 56.100 -0.052 0.000 1.001 277 R CB 0.199 30.471 30.300 -0.047 0.000 0.896 277 R HN 0.238 nan 8.270 nan 0.000 0.464 278 E N -0.283 119.904 120.200 -0.021 0.000 2.140 278 E HA -0.022 4.328 4.350 0.000 0.000 0.191 278 E C 2.078 178.675 176.600 -0.006 0.000 0.973 278 E CA 0.425 56.819 56.400 -0.010 0.000 0.829 278 E CB 0.218 29.914 29.700 -0.006 0.000 0.781 278 E HN 0.254 nan 8.360 nan 0.000 0.466 279 R N 0.475 120.969 120.500 -0.011 0.000 2.070 279 R HA -0.111 4.229 4.340 0.000 0.000 0.232 279 R C 2.447 178.745 176.300 -0.004 0.000 1.138 279 R CA 1.176 57.272 56.100 -0.007 0.000 0.936 279 R CB -0.718 29.575 30.300 -0.012 0.000 0.839 279 R HN 0.045 nan 8.270 nan 0.000 0.429 280 V N 1.841 121.740 119.914 -0.025 0.000 2.250 280 V HA -0.266 3.854 4.120 0.000 0.000 0.250 280 V C 2.244 178.342 176.094 0.008 0.000 1.060 280 V CA 1.859 64.136 62.300 -0.038 0.000 1.030 280 V CB -0.344 31.419 31.823 -0.101 0.000 0.643 280 V HN 0.313 nan 8.190 nan 0.000 0.445 281 L N -0.244 120.983 121.223 0.006 0.000 2.551 281 L HA 0.036 4.376 4.340 0.000 0.000 0.228 281 L C 2.258 179.186 176.870 0.097 0.000 1.153 281 L CA 0.878 55.759 54.840 0.068 0.000 0.851 281 L CB -0.671 41.404 42.059 0.026 0.000 0.959 281 L HN 0.454 nan 8.230 nan 0.000 0.451 282 G N -0.683 108.150 108.800 0.056 0.000 2.447 282 G HA2 -0.100 3.860 3.960 0.000 0.000 0.211 282 G HA3 -0.100 3.860 3.960 0.000 0.000 0.211 282 G C 1.710 176.635 174.900 0.042 0.000 1.184 282 G CA 0.570 45.692 45.100 0.038 0.000 0.813 282 G HN 0.373 nan 8.290 nan 0.000 0.540 283 A N -0.068 122.783 122.820 0.051 0.000 2.070 283 A HA 0.144 4.464 4.320 0.000 0.000 0.220 283 A C 2.030 179.666 177.584 0.087 0.000 1.159 283 A CA 1.186 53.253 52.037 0.050 0.000 0.656 283 A CB -0.423 18.604 19.000 0.044 0.000 0.800 283 A HN 0.361 nan 8.150 nan 0.000 0.453 284 F N -0.318 119.607 119.950 -0.042 0.000 2.270 284 F HA 0.116 4.642 4.527 -0.001 0.000 0.295 284 F C 2.256 178.035 175.800 -0.036 0.000 1.087 284 F CA 0.923 58.896 58.000 -0.046 0.000 1.365 284 F CB -0.045 38.919 39.000 -0.061 0.000 1.056 284 F HN 0.053 nan 8.300 nan 0.000 0.506 285 R N -0.004 120.461 120.500 -0.059 0.000 2.153 285 R HA -0.040 4.300 4.340 0.000 0.000 0.218 285 R C 1.711 177.934 176.300 -0.129 0.000 1.072 285 R CA 0.736 56.759 56.100 -0.129 0.000 0.990 285 R CB -0.214 30.071 30.300 -0.025 0.000 0.889 285 R HN 0.274 nan 8.270 nan 0.000 0.452 286 Q N -1.111 118.640 119.800 -0.081 0.000 2.432 286 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 286 Q C 1.093 177.045 176.000 -0.080 0.000 0.945 286 Q CA 0.874 56.639 55.803 -0.062 0.000 0.924 286 Q CB 0.316 29.037 28.738 -0.029 0.000 1.016 286 Q HN 0.553 nan 8.270 nan 0.000 0.503 287 G N 0.146 108.872 108.800 -0.123 0.000 2.195 287 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 287 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 287 G C 0.875 175.741 174.900 -0.057 0.000 0.984 287 G CA 0.499 45.525 45.100 -0.124 0.000 0.633 287 G HN 0.452 nan 8.290 nan 0.000 0.525 288 E N -0.398 119.786 120.200 -0.026 0.000 2.085 288 E HA 0.021 4.371 4.350 0.000 0.000 0.194 288 E C 0.917 177.531 176.600 0.024 0.000 0.994 288 E CA 1.308 57.708 56.400 0.001 0.000 0.801 288 E CB 0.078 29.783 29.700 0.007 0.000 0.743 288 E HN 0.395 nan 8.360 nan 0.000 0.453 289 V N 1.627 121.577 119.914 0.061 0.000 2.394 289 V HA 0.130 4.250 4.120 0.000 0.000 0.282 289 V C 1.009 177.217 176.094 0.191 0.000 1.031 289 V CA -0.167 62.212 62.300 0.133 0.000 0.881 289 V CB 1.596 33.527 31.823 0.180 0.000 0.982 289 V HN 0.133 nan 8.190 nan 0.000 0.451 290 R N 2.786 123.378 120.500 0.153 0.000 2.237 290 R HA 0.275 4.615 4.340 0.000 0.000 0.195 290 R C -0.400 176.082 176.300 0.303 0.000 0.956 290 R CA 0.468 56.649 56.100 0.134 0.000 1.029 290 R CB 1.079 31.409 30.300 0.050 0.000 0.972 290 R HN 0.500 nan 8.270 nan 0.000 0.493 291 V N 2.031 122.078 119.914 0.223 0.000 2.531 291 V HA 0.262 4.382 4.120 0.000 0.000 0.301 291 V C -1.060 174.944 176.094 -0.150 0.000 1.034 291 V CA -0.846 61.492 62.300 0.063 0.000 0.865 291 V CB 2.137 33.928 31.823 -0.054 0.000 0.995 291 V HN -0.033 nan 8.190 nan 0.000 0.424 292 L N 6.696 127.692 121.223 -0.378 0.000 2.301 292 L HA 0.537 4.877 4.340 0.000 0.000 0.278 292 L C -0.196 176.411 176.870 -0.438 0.000 1.022 292 L CA -0.105 54.374 54.840 -0.602 0.000 0.854 292 L CB 1.557 42.933 42.059 -1.138 0.000 1.226 292 L HN 0.497 nan 8.230 nan 0.000 0.429 293 V N 4.842 124.543 119.914 -0.354 0.000 2.372 293 V HA 0.747 4.867 4.120 0.000 0.000 0.261 293 V C 0.666 176.551 176.094 -0.347 0.000 1.055 293 V CA -0.208 61.900 62.300 -0.320 0.000 0.930 293 V CB 0.054 31.717 31.823 -0.266 0.000 1.031 293 V HN 0.842 nan 8.190 nan 0.000 0.479 294 A N 4.149 126.705 122.820 -0.440 0.000 2.389 294 A HA 1.015 5.335 4.320 0.000 0.000 0.293 294 A C 0.163 177.539 177.584 -0.348 0.000 1.186 294 A CA -0.198 51.568 52.037 -0.451 0.000 0.828 294 A CB 1.987 20.608 19.000 -0.630 0.000 1.369 294 A HN 0.832 nan 8.150 nan 0.000 0.446 295 T N -2.827 111.590 114.554 -0.228 0.000 2.924 295 T HA 0.488 4.838 4.350 0.000 0.000 0.291 295 T C -0.121 174.599 174.700 0.032 0.000 1.045 295 T CA -0.038 62.037 62.100 -0.041 0.000 1.015 295 T CB 1.246 70.121 68.868 0.011 0.000 1.103 295 T HN 0.443 nan 8.240 nan 0.000 0.496 296 D N 0.825 121.334 120.400 0.182 0.000 2.158 296 D HA -0.116 4.524 4.640 0.000 0.000 0.197 296 D C 1.983 178.371 176.300 0.147 0.000 0.995 296 D CA 1.245 55.387 54.000 0.237 0.000 0.846 296 D CB -0.176 40.740 40.800 0.193 0.000 0.941 296 D HN 0.361 nan 8.370 nan 0.000 0.456 297 V N 0.581 120.547 119.914 0.087 0.000 2.379 297 V HA -0.079 4.041 4.120 0.000 0.000 0.243 297 V C 2.369 178.483 176.094 0.033 0.000 1.035 297 V CA 1.479 63.817 62.300 0.063 0.000 1.035 297 V CB -0.721 31.132 31.823 0.050 0.000 0.673 297 V HN 0.247 nan 8.190 nan 0.000 0.457 298 A N 0.372 123.197 122.820 0.009 0.000 1.972 298 A HA -0.064 4.256 4.320 0.000 0.000 0.219 298 A C 2.196 179.746 177.584 -0.056 0.000 1.169 298 A CA 1.730 53.754 52.037 -0.021 0.000 0.635 298 A CB -0.658 18.321 19.000 -0.036 0.000 0.810 298 A HN 0.591 nan 8.150 nan 0.000 0.446 299 A N 0.007 122.786 122.820 -0.068 0.000 2.255 299 A HA 0.141 4.461 4.320 0.000 0.000 0.206 299 A C 1.058 178.651 177.584 0.015 0.000 1.193 299 A CA 0.359 52.350 52.037 -0.076 0.000 0.794 299 A CB -0.543 18.395 19.000 -0.103 0.000 0.794 299 A HN 0.715 nan 8.150 nan 0.000 0.481 300 R N -1.657 118.856 120.500 0.021 0.000 2.540 300 R HA 0.746 5.086 4.340 0.000 0.000 0.287 300 R C 0.417 176.720 176.300 0.005 0.000 0.980 300 R CA -0.007 56.108 56.100 0.026 0.000 0.966 300 R CB 1.015 31.343 30.300 0.046 0.000 1.106 300 R HN 0.393 nan 8.270 nan 0.000 0.480 301 G N 0.283 109.083 108.800 -0.001 0.000 2.334 301 G HA2 0.079 4.039 3.960 0.000 0.000 0.249 301 G HA3 0.079 4.039 3.960 0.000 0.000 0.249 301 G C -0.969 173.928 174.900 -0.005 0.000 1.327 301 G CA -0.605 44.493 45.100 -0.003 0.000 0.979 301 G HN 0.376 nan 8.290 nan 0.000 0.471 302 L N 1.142 122.364 121.223 -0.002 0.000 2.902 302 L HA 0.295 4.635 4.340 0.000 0.000 0.254 302 L C 2.138 179.011 176.870 0.005 0.000 1.115 302 L CA 1.491 56.331 54.840 0.001 0.000 0.947 302 L CB 0.110 42.169 42.059 0.001 0.000 1.369 302 L HN 0.773 nan 8.230 nan 0.000 0.538 303 D N -0.754 119.648 120.400 0.004 0.000 2.363 303 D HA -0.088 4.552 4.640 0.000 0.000 0.220 303 D C 0.644 176.952 176.300 0.013 0.000 0.994 303 D CA 0.131 54.135 54.000 0.006 0.000 0.890 303 D CB 0.336 41.136 40.800 0.000 0.000 0.906 303 D HN 0.063 nan 8.370 nan 0.000 0.530 304 I N 3.798 124.375 120.570 0.011 0.000 2.347 304 I HA 0.190 4.360 4.170 0.000 0.000 0.294 304 I C -1.789 174.356 176.117 0.047 0.000 1.090 304 I CA -2.840 58.471 61.300 0.019 0.000 1.314 304 I CB 0.228 38.230 38.000 0.004 0.000 1.423 304 I HN -0.072 nan 8.210 nan 0.000 0.503 305 P HA 0.122 nan 4.420 nan 0.000 0.272 305 P C -0.437 176.924 177.300 0.101 0.000 1.240 305 P CA -0.536 62.617 63.100 0.088 0.000 0.791 305 P CB 0.732 32.502 31.700 0.116 0.000 0.978 306 Q N -0.070 119.770 119.800 0.066 0.000 2.299 306 Q HA 0.365 4.705 4.340 0.000 0.000 0.246 306 Q C 0.212 176.253 176.000 0.070 0.000 0.935 306 Q CA -0.486 55.355 55.803 0.064 0.000 0.887 306 Q CB 1.254 30.017 28.738 0.042 0.000 1.223 306 Q HN 0.418 nan 8.270 nan 0.000 0.439 307 V N -1.254 118.710 119.914 0.082 0.000 3.204 307 V HA 0.504 4.624 4.120 0.000 0.000 0.316 307 V C 0.035 176.154 176.094 0.041 0.000 1.160 307 V CA -0.526 61.823 62.300 0.081 0.000 1.044 307 V CB 1.901 33.817 31.823 0.155 0.000 1.136 307 V HN 0.666 nan 8.190 nan 0.000 0.455 308 D N 0.023 120.442 120.400 0.031 0.000 2.380 308 D HA 0.260 4.900 4.640 0.000 0.000 0.212 308 D C 0.087 176.400 176.300 0.021 0.000 1.021 308 D CA 0.832 54.846 54.000 0.023 0.000 0.884 308 D CB 1.381 42.188 40.800 0.012 0.000 1.001 308 D HN 0.456 nan 8.370 nan 0.000 0.506 309 L N 0.660 121.894 121.223 0.019 0.000 2.422 309 L HA 0.469 4.809 4.340 0.000 0.000 0.264 309 L C -1.645 175.218 176.870 -0.010 0.000 0.984 309 L CA -0.740 54.100 54.840 0.000 0.000 0.819 309 L CB 2.664 44.726 42.059 0.005 0.000 1.330 309 L HN -0.352 nan 8.230 nan 0.000 0.410 310 V N 4.947 124.827 119.914 -0.057 0.000 2.495 310 V HA 0.666 4.786 4.120 0.000 0.000 0.298 310 V C -0.764 175.283 176.094 -0.078 0.000 1.031 310 V CA -0.547 61.700 62.300 -0.087 0.000 0.871 310 V CB 2.065 33.754 31.823 -0.225 0.000 0.988 310 V HN 0.583 nan 8.190 nan 0.000 0.432 311 V N 4.559 124.448 119.914 -0.042 0.000 2.487 311 V HA 0.430 4.550 4.120 0.000 0.000 0.298 311 V C -0.378 175.719 176.094 0.004 0.000 1.028 311 V CA -0.738 61.573 62.300 0.018 0.000 0.860 311 V CB 1.669 33.521 31.823 0.050 0.000 0.991 311 V HN 0.831 nan 8.190 nan 0.000 0.427 312 H N 5.178 124.251 119.070 0.006 0.000 2.872 312 H HA 0.119 4.676 4.556 0.000 0.000 0.273 312 H C 0.233 175.615 175.328 0.091 0.000 1.205 312 H CA -0.106 55.966 56.048 0.039 0.000 1.342 312 H CB 0.944 30.685 29.762 -0.037 0.000 1.469 312 H HN 0.777 nan 8.280 nan 0.000 0.487 313 Y N 3.270 123.631 120.300 0.102 0.000 2.333 313 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 313 Y C 0.474 176.418 175.900 0.074 0.000 1.144 313 Y CA 1.008 59.144 58.100 0.060 0.000 1.228 313 Y CB 0.330 38.806 38.460 0.028 0.000 0.985 313 Y HN 0.320 nan 8.280 nan 0.000 0.542 314 R N 0.220 120.832 120.500 0.186 0.000 2.673 314 R HA 0.398 4.738 4.340 0.000 0.000 0.281 314 R C -1.323 175.065 176.300 0.146 0.000 0.991 314 R CA -0.660 55.512 56.100 0.119 0.000 0.896 314 R CB 1.259 31.652 30.300 0.154 0.000 1.201 314 R HN 0.024 nan 8.270 nan 0.000 0.457 315 L N 2.558 123.844 121.223 0.105 0.000 2.439 315 L HA 0.452 4.792 4.340 0.000 0.000 0.269 315 L C -1.919 175.020 176.870 0.115 0.000 1.179 315 L CA -1.944 52.959 54.840 0.105 0.000 0.828 315 L CB -0.103 41.992 42.059 0.061 0.000 1.106 315 L HN 0.374 nan 8.230 nan 0.000 0.467 316 P HA 0.261 nan 4.420 nan 0.000 0.288 316 P C -0.892 176.458 177.300 0.082 0.000 1.267 316 P CA -0.549 62.627 63.100 0.126 0.000 0.815 316 P CB 0.907 32.717 31.700 0.184 0.000 0.989 317 D N 0.636 121.070 120.400 0.058 0.000 2.349 317 D HA 0.001 4.641 4.640 0.000 0.000 0.215 317 D C 0.419 176.732 176.300 0.022 0.000 1.016 317 D CA 0.268 54.288 54.000 0.033 0.000 0.870 317 D CB 0.039 40.855 40.800 0.026 0.000 0.917 317 D HN 0.368 nan 8.370 nan 0.000 0.524 318 R N -0.425 120.093 120.500 0.030 0.000 2.621 318 R HA 0.734 5.074 4.340 0.000 0.000 0.284 318 R C 0.365 176.685 176.300 0.034 0.000 0.998 318 R CA -0.753 55.355 56.100 0.014 0.000 0.895 318 R CB 1.464 31.759 30.300 -0.008 0.000 1.195 318 R HN -0.139 nan 8.270 nan 0.000 0.450 319 A N 2.576 125.411 122.820 0.026 0.000 1.915 319 A HA -0.294 4.026 4.320 0.000 0.000 0.220 319 A C 1.713 179.339 177.584 0.070 0.000 1.198 319 A CA 2.195 54.267 52.037 0.058 0.000 0.647 319 A CB -0.607 18.410 19.000 0.028 0.000 0.825 319 A HN 0.935 nan 8.150 nan 0.000 0.456 320 E N -0.534 119.652 120.200 -0.023 0.000 2.153 320 E HA -0.026 4.324 4.350 0.000 0.000 0.194 320 E C 2.286 178.710 176.600 -0.294 0.000 0.988 320 E CA 0.914 57.217 56.400 -0.162 0.000 0.811 320 E CB -0.296 29.256 29.700 -0.246 0.000 0.746 320 E HN 0.673 nan 8.360 nan 0.000 0.466 321 A N 0.761 123.500 122.820 -0.135 0.000 1.841 321 A HA -0.220 4.100 4.320 0.000 0.000 0.214 321 A C 2.047 179.642 177.584 0.018 0.000 1.195 321 A CA 1.438 53.432 52.037 -0.072 0.000 0.611 321 A CB -1.012 17.990 19.000 0.003 0.000 0.835 321 A HN 0.382 nan 8.150 nan 0.000 0.443 322 Y N 0.444 120.739 120.300 -0.009 0.000 2.114 322 Y HA -0.323 4.228 4.550 0.000 0.000 0.282 322 Y C 2.529 178.473 175.900 0.073 0.000 1.165 322 Y CA 2.624 60.760 58.100 0.059 0.000 1.148 322 Y CB -0.401 38.087 38.460 0.047 0.000 0.972 322 Y HN 0.406 nan 8.280 nan 0.000 0.504 323 Q N -1.406 118.545 119.800 0.253 0.000 2.364 323 Q HA -0.141 4.199 4.340 0.000 0.000 0.207 323 Q C 1.843 177.974 176.000 0.217 0.000 0.970 323 Q CA 1.371 57.318 55.803 0.240 0.000 0.888 323 Q CB -0.143 28.763 28.738 0.279 0.000 0.951 323 Q HN 0.691 nan 8.270 nan 0.000 0.469 324 H N -0.991 118.068 119.070 -0.018 0.000 2.431 324 H HA 0.066 4.622 4.556 0.000 0.000 0.295 324 H C 1.796 177.058 175.328 -0.110 0.000 1.038 324 H CA 0.621 56.656 56.048 -0.022 0.000 1.360 324 H CB 0.502 30.272 29.762 0.013 0.000 1.433 324 H HN 0.160 nan 8.280 nan 0.000 0.536 325 R N 0.519 120.876 120.500 -0.237 0.000 2.055 325 R HA -0.009 4.331 4.340 0.000 0.000 0.226 325 R C 2.407 178.403 176.300 -0.508 0.000 1.135 325 R CA 1.355 56.987 56.100 -0.780 0.000 0.959 325 R CB -0.332 28.719 30.300 -2.082 0.000 0.854 325 R HN 0.021 nan 8.270 nan 0.000 0.431 326 S N 1.019 116.405 115.700 -0.525 0.000 2.419 326 S HA -0.097 4.373 4.470 0.000 0.000 0.235 326 S C 2.055 176.520 174.600 -0.226 0.000 1.019 326 S CA 1.185 59.078 58.200 -0.510 0.000 0.982 326 S CB -0.468 62.304 63.200 -0.713 0.000 0.789 326 S HN 0.651 nan 8.310 nan 0.000 0.490 327 G N 1.590 110.376 108.800 -0.023 0.000 2.559 327 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 327 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 327 G C 1.208 176.145 174.900 0.060 0.000 1.126 327 G CA -0.000 45.158 45.100 0.098 0.000 0.778 327 G HN 0.352 nan 8.290 nan 0.000 0.543 328 R N 0.135 120.646 120.500 0.019 0.000 2.325 328 R HA 0.075 4.415 4.340 0.000 0.000 0.214 328 R C 0.067 176.394 176.300 0.045 0.000 0.961 328 R CA 0.130 56.261 56.100 0.052 0.000 1.086 328 R CB -0.184 30.179 30.300 0.105 0.000 1.037 328 R HN 0.149 nan 8.270 nan 0.000 0.493 329 T N 0.061 114.630 114.554 0.025 0.000 2.812 329 T HA 0.580 4.930 4.350 0.000 0.000 0.282 329 T C -0.599 174.155 174.700 0.091 0.000 0.990 329 T CA -0.256 61.863 62.100 0.031 0.000 0.960 329 T CB 1.509 70.352 68.868 -0.042 0.000 0.948 329 T HN 0.496 nan 8.240 nan 0.000 0.438 330 G N 3.853 112.698 108.800 0.075 0.000 2.760 330 G HA2 0.121 4.081 3.960 0.000 0.000 0.540 330 G HA3 0.121 4.081 3.960 0.000 0.000 0.540 330 G C -0.230 174.702 174.900 0.054 0.000 1.476 330 G CA -0.781 44.367 45.100 0.080 0.000 0.949 330 G HN 0.676 nan 8.290 nan 0.000 0.633 331 R N 0.419 120.944 120.500 0.041 0.000 2.541 331 R HA 0.608 4.948 4.340 0.000 0.000 0.332 331 R C 0.633 176.947 176.300 0.025 0.000 0.951 331 R CA 0.553 56.669 56.100 0.026 0.000 1.136 331 R CB 1.492 31.799 30.300 0.013 0.000 1.449 331 R HN 1.411 nan 8.270 nan 0.000 0.531 336 G N -0.640 108.263 108.800 0.171 0.000 2.682 336 G HA2 0.721 4.681 3.960 0.000 0.000 0.303 336 G HA3 0.721 4.681 3.960 0.000 0.000 0.303 336 G C -1.371 173.610 174.900 0.135 0.000 1.341 336 G CA -0.826 44.352 45.100 0.131 0.000 0.784 336 G HN 0.616 nan 8.290 nan 0.000 0.497 337 R N -1.505 119.031 120.500 0.060 0.000 2.787 337 R HA 0.777 5.117 4.340 0.000 0.000 0.271 337 R C -1.311 174.952 176.300 -0.061 0.000 0.993 337 R CA -0.544 55.579 56.100 0.038 0.000 0.993 337 R CB 2.252 32.575 30.300 0.038 0.000 1.155 337 R HN 0.345 nan 8.270 nan 0.000 0.486 338 V N 2.701 122.580 119.914 -0.060 0.000 2.655 338 V HA 0.368 4.488 4.120 0.000 0.000 0.301 338 V C -1.076 174.996 176.094 -0.037 0.000 1.082 338 V CA -0.761 61.466 62.300 -0.122 0.000 0.899 338 V CB 2.030 33.678 31.823 -0.293 0.000 1.014 338 V HN 0.445 nan 8.190 nan 0.000 0.429 339 V N 6.037 125.950 119.914 -0.001 0.000 2.680 339 V HA 0.622 4.742 4.120 0.000 0.000 0.309 339 V C -1.015 175.100 176.094 0.034 0.000 1.052 339 V CA -0.624 61.679 62.300 0.005 0.000 0.908 339 V CB 2.113 33.943 31.823 0.013 0.000 1.001 339 V HN 0.670 nan 8.190 nan 0.000 0.431 340 L N 5.608 126.809 121.223 -0.037 0.000 2.343 340 L HA 0.546 4.886 4.340 0.000 0.000 0.278 340 L C -0.425 176.453 176.870 0.012 0.000 0.996 340 L CA 0.033 54.855 54.840 -0.029 0.000 0.831 340 L CB 1.515 43.464 42.059 -0.183 0.000 1.232 340 L HN 0.374 nan 8.230 nan 0.000 0.413 341 L N 4.537 125.755 121.223 -0.008 0.000 2.292 341 L HA 0.510 4.850 4.340 0.000 0.000 0.284 341 L C -0.808 176.044 176.870 -0.031 0.000 1.065 341 L CA -0.747 54.032 54.840 -0.102 0.000 0.806 341 L CB 0.698 42.642 42.059 -0.192 0.000 1.175 341 L HN 0.620 nan 8.230 nan 0.000 0.431 342 Y N 0.753 121.007 120.300 -0.076 0.000 2.457 342 Y HA 0.770 5.320 4.550 -0.000 0.000 0.343 342 Y C 0.181 176.050 175.900 -0.052 0.000 0.994 342 Y CA -1.124 56.942 58.100 -0.058 0.000 1.031 342 Y CB 1.166 39.607 38.460 -0.030 0.000 1.246 342 Y HN 0.557 nan 8.280 nan 0.000 0.449 343 G N 2.709 111.594 108.800 0.141 0.000 2.634 343 G HA2 0.355 4.315 3.960 0.000 0.000 0.255 343 G HA3 0.355 4.315 3.960 0.000 0.000 0.255 343 G C -2.126 172.894 174.900 0.199 0.000 1.205 343 G CA -1.574 43.573 45.100 0.079 0.000 0.884 343 G HN 0.526 nan 8.290 nan 0.000 0.549 344 P HA -0.062 nan 4.420 nan 0.000 0.215 344 P C 1.303 178.670 177.300 0.111 0.000 1.153 344 P CA 0.984 64.164 63.100 0.133 0.000 0.853 344 P CB 0.150 31.890 31.700 0.067 0.000 0.788 345 R N 0.007 120.550 120.500 0.072 0.000 4.263 345 R HA 0.198 4.538 4.340 0.000 0.000 0.248 345 R C 0.492 176.814 176.300 0.037 0.000 1.796 345 R CA 0.395 56.520 56.100 0.042 0.000 1.518 345 R CB -0.616 29.700 30.300 0.028 0.000 1.342 345 R HN 0.213 nan 8.270 nan 0.000 0.706 346 E N 0.610 120.841 120.200 0.050 0.000 2.641 346 E HA 0.132 4.482 4.350 0.000 0.000 0.224 346 E C 0.983 177.521 176.600 -0.103 0.000 0.951 346 E CA -0.200 56.211 56.400 0.019 0.000 1.102 346 E CB 0.473 30.238 29.700 0.109 0.000 1.091 346 E HN 0.289 nan 8.360 nan 0.000 0.507 347 R N 0.560 120.979 120.500 -0.134 0.000 2.122 347 R HA -0.168 4.172 4.340 0.000 0.000 0.236 347 R C 2.109 178.298 176.300 -0.184 0.000 1.129 347 R CA 1.777 57.731 56.100 -0.244 0.000 0.925 347 R CB -0.327 29.894 30.300 -0.133 0.000 0.850 347 R HN 0.083 nan 8.270 nan 0.000 0.431 348 R N 0.539 120.976 120.500 -0.105 0.000 2.103 348 R HA -0.155 4.185 4.340 0.000 0.000 0.242 348 R C 1.873 178.125 176.300 -0.080 0.000 1.142 348 R CA 1.782 57.833 56.100 -0.081 0.000 0.960 348 R CB -0.482 29.787 30.300 -0.052 0.000 0.858 348 R HN 0.343 nan 8.270 nan 0.000 0.439 349 D N 0.142 120.500 120.400 -0.070 0.000 2.116 349 D HA -0.139 4.501 4.640 0.000 0.000 0.193 349 D C 1.984 178.249 176.300 -0.059 0.000 0.998 349 D CA 1.118 55.088 54.000 -0.049 0.000 0.836 349 D CB -0.302 40.482 40.800 -0.028 0.000 0.951 349 D HN 0.031 nan 8.370 nan 0.000 0.449 350 V N 1.607 121.459 119.914 -0.102 0.000 2.407 350 V HA -0.210 3.910 4.120 0.000 0.000 0.248 350 V C 2.281 178.332 176.094 -0.071 0.000 1.055 350 V CA 1.589 63.839 62.300 -0.083 0.000 1.049 350 V CB -0.501 31.195 31.823 -0.211 0.000 0.662 350 V HN 0.254 nan 8.190 nan 0.000 0.455 351 E N 0.827 120.962 120.200 -0.108 0.000 2.077 351 E HA -0.203 4.147 4.350 0.000 0.000 0.193 351 E C 2.360 178.902 176.600 -0.097 0.000 0.989 351 E CA 1.423 57.759 56.400 -0.106 0.000 0.800 351 E CB -0.341 29.300 29.700 -0.098 0.000 0.746 351 E HN 0.612 nan 8.360 nan 0.000 0.452 352 A N 2.476 125.251 122.820 -0.076 0.000 1.855 352 A HA -0.135 4.185 4.320 0.000 0.000 0.215 352 A C 2.238 179.779 177.584 -0.072 0.000 1.191 352 A CA 0.850 52.848 52.037 -0.065 0.000 0.613 352 A CB -0.678 18.294 19.000 -0.047 0.000 0.829 352 A HN 0.234 nan 8.150 nan 0.000 0.442 353 L N 0.113 121.303 121.223 -0.056 0.000 2.043 353 L HA -0.231 4.109 4.340 0.000 0.000 0.212 353 L C 2.186 178.983 176.870 -0.122 0.000 1.075 353 L CA 2.685 57.494 54.840 -0.052 0.000 0.752 353 L CB -1.106 40.955 42.059 0.004 0.000 0.891 353 L HN 0.559 nan 8.230 nan 0.000 0.432 354 E N -0.471 119.624 120.200 -0.175 0.000 2.058 354 E HA -0.249 4.101 4.350 0.000 0.000 0.194 354 E C 2.200 178.638 176.600 -0.270 0.000 0.997 354 E CA 1.607 57.780 56.400 -0.377 0.000 0.801 354 E CB -0.048 29.422 29.700 -0.383 0.000 0.746 354 E HN 0.529 nan 8.360 nan 0.000 0.450 355 R N 0.350 120.745 120.500 -0.175 0.000 2.073 355 R HA -0.114 4.226 4.340 0.000 0.000 0.234 355 R C 2.445 178.678 176.300 -0.111 0.000 1.134 355 R CA 1.135 57.157 56.100 -0.130 0.000 0.952 355 R CB -0.498 29.744 30.300 -0.096 0.000 0.850 355 R HN 0.124 nan 8.270 nan 0.000 0.433 356 A N 1.127 123.889 122.820 -0.098 0.000 1.883 356 A HA -0.136 4.184 4.320 0.000 0.000 0.217 356 A C 2.462 179.996 177.584 -0.083 0.000 1.186 356 A CA 1.680 53.673 52.037 -0.072 0.000 0.624 356 A CB -0.644 18.323 19.000 -0.054 0.000 0.822 356 A HN 0.132 nan 8.150 nan 0.000 0.444 357 V N -1.234 118.598 119.914 -0.137 0.000 2.427 357 V HA 0.101 4.221 4.120 0.000 0.000 0.248 357 V C 2.225 178.239 176.094 -0.133 0.000 1.051 357 V CA 1.964 64.174 62.300 -0.151 0.000 1.048 357 V CB -0.853 30.806 31.823 -0.273 0.000 0.666 357 V HN 1.194 nan 8.190 nan 0.000 0.456 358 G N 0.698 109.398 108.800 -0.167 0.000 2.234 358 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 358 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 358 G C 0.399 175.199 174.900 -0.167 0.000 0.997 358 G CA 0.200 45.220 45.100 -0.133 0.000 0.623 358 G HN 0.748 nan 8.290 nan 0.000 0.514 359 R N -0.394 119.955 120.500 -0.253 0.000 2.807 359 R HA 0.848 5.188 4.340 0.000 0.000 0.276 359 R C -0.328 175.655 176.300 -0.528 0.000 0.979 359 R CA -1.074 54.860 56.100 -0.278 0.000 0.928 359 R CB 1.648 31.848 30.300 -0.167 0.000 1.191 359 R HN 0.160 nan 8.270 nan 0.000 0.471 360 R N 1.260 121.515 120.500 -0.407 0.000 2.573 360 R HA 0.414 4.754 4.340 0.000 0.000 0.272 360 R C -0.963 175.105 176.300 -0.386 0.000 1.009 360 R CA -0.544 55.268 56.100 -0.480 0.000 1.059 360 R CB 1.017 31.177 30.300 -0.234 0.000 1.112 360 R HN 0.531 nan 8.270 nan 0.000 0.517 361 F N 1.363 121.298 119.950 -0.024 0.000 2.467 361 F HA 0.306 4.833 4.527 0.000 0.000 0.336 361 F C 0.403 176.220 175.800 0.029 0.000 1.123 361 F CA -1.040 56.967 58.000 0.011 0.000 0.964 361 F CB 1.569 40.573 39.000 0.007 0.000 1.136 361 F HN 0.249 nan 8.300 nan 0.000 0.447 362 K N 3.555 124.096 120.400 0.235 0.000 2.448 362 K HA 0.140 4.460 4.320 0.000 0.000 0.278 362 K C -0.233 176.461 176.600 0.157 0.000 1.009 362 K CA -0.407 55.972 56.287 0.152 0.000 0.995 362 K CB 0.576 33.148 32.500 0.120 0.000 0.917 362 K HN 0.508 nan 8.250 nan 0.000 0.481 363 R N 3.665 124.243 120.500 0.131 0.000 2.210 363 R HA 0.225 4.565 4.340 0.000 0.000 0.338 363 R C -0.931 175.430 176.300 0.101 0.000 1.062 363 R CA -0.539 55.647 56.100 0.143 0.000 0.902 363 R CB 0.609 30.992 30.300 0.138 0.000 1.050 363 R HN 0.344 nan 8.270 nan 0.000 0.461 364 V N 3.141 123.107 119.914 0.086 0.000 2.555 364 V HA 0.276 4.396 4.120 0.000 0.000 0.302 364 V C 0.716 176.828 176.094 0.030 0.000 1.038 364 V CA -1.081 61.252 62.300 0.056 0.000 0.887 364 V CB 2.054 33.909 31.823 0.054 0.000 0.991 364 V HN 0.617 nan 8.190 nan 0.000 0.434 365 N N 3.181 121.895 118.700 0.023 0.000 2.354 365 N HA 0.351 5.091 4.740 0.000 0.000 0.246 365 N C -2.408 173.099 175.510 -0.006 0.000 1.285 365 N CA -0.839 52.213 53.050 0.003 0.000 0.925 365 N CB 1.322 39.816 38.487 0.011 0.000 1.174 365 N HN 0.431 nan 8.380 nan 0.000 0.478 366 P HA 0.307 nan 4.420 nan 0.000 0.276 366 P C -2.513 174.795 177.300 0.013 0.000 1.252 366 P CA -0.978 62.115 63.100 -0.012 0.000 0.802 366 P CB -0.379 31.305 31.700 -0.027 0.000 1.035 367 P HA 0.021 nan 4.420 nan 0.000 0.264 367 P C -0.366 176.959 177.300 0.043 0.000 1.183 367 P CA 0.529 63.657 63.100 0.047 0.000 0.763 367 P CB -0.230 31.512 31.700 0.069 0.000 0.807 368 T N 3.531 118.111 114.554 0.042 0.000 2.869 368 T HA 0.167 4.517 4.350 0.000 0.000 0.295 368 T C -1.523 173.199 174.700 0.036 0.000 0.987 368 T CA -1.477 60.643 62.100 0.033 0.000 1.109 368 T CB 0.352 69.238 68.868 0.030 0.000 0.932 368 T HN 0.270 nan 8.240 nan 0.000 0.518 369 P HA -0.226 nan 4.420 nan 0.000 0.218 369 P C 1.243 178.550 177.300 0.011 0.000 1.147 369 P CA 1.295 64.406 63.100 0.018 0.000 0.827 369 P CB 0.155 31.859 31.700 0.007 0.000 0.778 370 E N -0.536 119.673 120.200 0.014 0.000 2.250 370 E HA -0.056 4.294 4.350 0.000 0.000 0.192 370 E C 1.887 178.508 176.600 0.036 0.000 0.986 370 E CA 0.380 56.788 56.400 0.013 0.000 0.849 370 E CB -0.688 29.018 29.700 0.010 0.000 0.797 370 E HN 0.341 nan 8.360 nan 0.000 0.482 371 E N 1.280 121.507 120.200 0.045 0.000 2.110 371 E HA -0.113 4.237 4.350 0.000 0.000 0.193 371 E C 2.322 178.974 176.600 0.087 0.000 0.988 371 E CA 1.562 58.001 56.400 0.064 0.000 0.804 371 E CB 0.178 29.916 29.700 0.063 0.000 0.745 371 E HN 0.206 nan 8.360 nan 0.000 0.458 372 V N -0.194 119.769 119.914 0.081 0.000 2.407 372 V HA -0.186 3.934 4.120 0.000 0.000 0.245 372 V C 2.490 178.617 176.094 0.054 0.000 1.041 372 V CA 0.833 63.190 62.300 0.094 0.000 1.040 372 V CB -0.727 31.151 31.823 0.091 0.000 0.671 372 V HN 0.057 nan 8.190 nan 0.000 0.455 373 L N 1.026 122.265 121.223 0.026 0.000 1.990 373 L HA -0.218 4.122 4.340 0.000 0.000 0.213 373 L C 2.745 179.675 176.870 0.100 0.000 1.072 373 L CA 2.580 57.424 54.840 0.006 0.000 0.755 373 L CB -0.713 41.325 42.059 -0.035 0.000 0.889 373 L HN 0.585 nan 8.230 nan 0.000 0.432 374 E N -0.553 119.723 120.200 0.127 0.000 2.268 374 E HA -0.153 4.197 4.350 0.000 0.000 0.195 374 E C 1.922 178.633 176.600 0.184 0.000 0.995 374 E CA 1.231 57.757 56.400 0.210 0.000 0.836 374 E CB -0.099 29.690 29.700 0.148 0.000 0.763 374 E HN 0.419 nan 8.360 nan 0.000 0.491 375 A N 1.113 124.034 122.820 0.168 0.000 1.874 375 A HA -0.082 4.238 4.320 0.000 0.000 0.214 375 A C 2.067 179.848 177.584 0.327 0.000 1.189 375 A CA 1.392 53.558 52.037 0.216 0.000 0.615 375 A CB -0.320 18.852 19.000 0.287 0.000 0.830 375 A HN 0.168 nan 8.150 nan 0.000 0.443 376 K N -1.160 119.385 120.400 0.243 0.000 2.057 376 K HA -0.199 4.121 4.320 0.000 0.000 0.207 376 K C 2.009 178.761 176.600 0.253 0.000 1.049 376 K CA 1.429 57.827 56.287 0.185 0.000 0.931 376 K CB -0.381 32.071 32.500 -0.081 0.000 0.714 376 K HN 0.809 nan 8.250 nan 0.000 0.440 377 W N 2.320 123.617 121.300 -0.004 0.000 2.342 377 W HA -0.238 4.422 4.660 -0.000 0.000 0.297 377 W C 2.013 178.512 176.519 -0.034 0.000 1.213 377 W CA 0.951 58.282 57.345 -0.023 0.000 1.251 377 W CB 0.053 29.495 29.460 -0.031 0.000 1.136 377 W HN 0.055 nan 8.180 nan 0.000 0.526 378 R N -0.815 119.622 120.500 -0.105 0.000 2.240 378 R HA -0.073 4.267 4.340 0.000 0.000 0.203 378 R C 1.596 177.696 176.300 -0.333 0.000 1.011 378 R CA 1.279 57.180 56.100 -0.331 0.000 1.007 378 R CB -0.395 29.715 30.300 -0.316 0.000 0.911 378 R HN 0.269 nan 8.270 nan 0.000 0.468 379 H N -0.710 118.344 119.070 -0.026 0.000 2.431 379 H HA -0.023 4.533 4.556 0.000 0.000 0.295 379 H C 1.612 176.926 175.328 -0.023 0.000 1.038 379 H CA 0.884 56.929 56.048 -0.004 0.000 1.360 379 H CB 0.256 30.051 29.762 0.055 0.000 1.433 379 H HN 0.052 nan 8.280 nan 0.000 0.536 380 L N 0.758 122.030 121.223 0.082 0.000 2.042 380 L HA -0.148 4.192 4.340 0.000 0.000 0.210 380 L C 1.770 178.597 176.870 -0.072 0.000 1.076 380 L CA 1.498 56.363 54.840 0.041 0.000 0.749 380 L CB -0.842 41.292 42.059 0.125 0.000 0.893 380 L HN 0.319 nan 8.230 nan 0.000 0.432 381 L N -0.462 120.623 121.223 -0.231 0.000 2.046 381 L HA -0.190 4.150 4.340 0.000 0.000 0.208 381 L C 2.564 179.339 176.870 -0.157 0.000 1.077 381 L CA 1.663 56.327 54.840 -0.293 0.000 0.747 381 L CB -0.996 40.778 42.059 -0.476 0.000 0.896 381 L HN 0.452 nan 8.230 nan 0.000 0.432 382 A N -0.714 122.035 122.820 -0.118 0.000 2.067 382 A HA -0.191 4.129 4.320 0.000 0.000 0.219 382 A C 2.356 179.933 177.584 -0.012 0.000 1.158 382 A CA 1.087 53.089 52.037 -0.057 0.000 0.661 382 A CB -0.390 18.589 19.000 -0.035 0.000 0.801 382 A HN 0.313 nan 8.150 nan 0.000 0.452 383 R N -0.585 119.916 120.500 0.002 0.000 2.057 383 R HA 0.024 4.364 4.340 0.000 0.000 0.229 383 R C 2.011 178.324 176.300 0.021 0.000 1.136 383 R CA 1.346 57.460 56.100 0.024 0.000 0.952 383 R CB -0.437 29.885 30.300 0.037 0.000 0.848 383 R HN 0.523 nan 8.270 nan 0.000 0.430 384 L N 0.245 121.470 121.223 0.003 0.000 2.013 384 L HA -0.224 4.116 4.340 0.000 0.000 0.212 384 L C 2.609 179.487 176.870 0.013 0.000 1.073 384 L CA 1.603 56.447 54.840 0.006 0.000 0.753 384 L CB -0.673 41.370 42.059 -0.027 0.000 0.890 384 L HN 0.266 nan 8.230 nan 0.000 0.432 385 A N -0.489 122.325 122.820 -0.010 0.000 2.076 385 A HA -0.209 4.111 4.320 0.000 0.000 0.220 385 A C 2.468 180.073 177.584 0.035 0.000 1.160 385 A CA 1.582 53.619 52.037 0.000 0.000 0.653 385 A CB -0.524 18.462 19.000 -0.024 0.000 0.801 385 A HN 0.357 nan 8.150 nan 0.000 0.455 386 R N -0.838 119.686 120.500 0.040 0.000 2.173 386 R HA 0.109 4.449 4.340 0.000 0.000 0.208 386 R C 0.149 176.499 176.300 0.082 0.000 1.035 386 R CA 0.152 56.283 56.100 0.051 0.000 1.004 386 R CB -0.124 30.200 30.300 0.040 0.000 0.917 386 R HN 0.346 nan 8.270 nan 0.000 0.462 387 V N 3.532 123.512 119.914 0.111 0.000 2.814 387 V HA -0.027 4.093 4.120 0.000 0.000 0.307 387 V C -2.012 174.215 176.094 0.223 0.000 1.089 387 V CA -0.266 62.135 62.300 0.168 0.000 1.212 387 V CB 0.631 32.583 31.823 0.215 0.000 0.912 387 V HN 0.201 nan 8.190 nan 0.000 0.497 388 P HA 0.355 nan 4.420 nan 0.000 0.292 388 P C 0.474 177.543 177.300 -0.385 0.000 1.308 388 P CA -0.728 62.367 63.100 -0.008 0.000 0.933 388 P CB 1.422 33.101 31.700 -0.035 0.000 1.217 389 E N 1.547 121.362 120.200 -0.642 0.000 2.208 389 E HA -0.273 4.078 4.350 0.000 0.000 0.202 389 E C 1.488 177.676 176.600 -0.688 0.000 1.014 389 E CA 1.869 57.590 56.400 -1.131 0.000 0.819 389 E CB 0.032 29.450 29.700 -0.470 0.000 0.735 389 E HN 0.429 nan 8.360 nan 0.000 0.469 390 K N -0.467 119.719 120.400 -0.357 0.000 2.148 390 K HA -0.122 4.198 4.320 0.000 0.000 0.204 390 K C 1.310 177.806 176.600 -0.172 0.000 1.050 390 K CA 1.543 57.702 56.287 -0.213 0.000 0.942 390 K CB 0.183 32.607 32.500 -0.126 0.000 0.724 390 K HN 0.046 nan 8.250 nan 0.000 0.446 391 D N 0.417 120.735 120.400 -0.137 0.000 2.323 391 D HA -0.033 4.607 4.640 0.000 0.000 0.218 391 D C 1.825 178.204 176.300 0.132 0.000 0.973 391 D CA 0.632 54.641 54.000 0.014 0.000 0.890 391 D CB 0.059 40.919 40.800 0.099 0.000 1.011 391 D HN 0.405 nan 8.370 nan 0.000 0.499 392 Y N 0.632 121.003 120.300 0.120 0.000 2.519 392 Y HA 0.251 4.801 4.550 0.000 0.000 0.287 392 Y C 1.940 177.888 175.900 0.080 0.000 1.128 392 Y CA 0.379 58.588 58.100 0.181 0.000 1.282 392 Y CB -0.546 37.997 38.460 0.139 0.000 1.027 392 Y HN -0.256 nan 8.280 nan 0.000 0.551 393 R N 0.133 120.599 120.500 -0.057 0.000 2.115 393 R HA -0.078 4.262 4.340 0.000 0.000 0.230 393 R C 1.975 178.213 176.300 -0.104 0.000 1.111 393 R CA 1.238 57.317 56.100 -0.035 0.000 0.976 393 R CB -0.444 29.753 30.300 -0.172 0.000 0.870 393 R HN 0.385 nan 8.270 nan 0.000 0.445 394 L N -0.162 120.893 121.223 -0.279 0.000 2.187 394 L HA -0.203 4.137 4.340 0.000 0.000 0.213 394 L C 1.110 177.631 176.870 -0.582 0.000 1.100 394 L CA 1.686 56.211 54.840 -0.525 0.000 0.765 394 L CB -0.051 41.519 42.059 -0.816 0.000 0.904 394 L HN 0.179 nan 8.230 nan 0.000 0.437 395 Y N -2.737 117.643 120.300 0.133 0.000 2.458 395 Y HA 0.120 4.669 4.550 -0.000 0.000 0.254 395 Y C 2.303 178.293 175.900 0.150 0.000 1.120 395 Y CA 0.030 58.244 58.100 0.190 0.000 1.282 395 Y CB -0.561 38.039 38.460 0.234 0.000 1.109 395 Y HN 0.168 nan 8.280 nan 0.000 0.526 396 Q N 1.105 121.016 119.800 0.185 0.000 2.156 396 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 396 Q C 1.072 177.103 176.000 0.052 0.000 0.995 396 Q CA 2.392 58.260 55.803 0.108 0.000 0.877 396 Q CB -0.022 28.754 28.738 0.063 0.000 0.920 396 Q HN 0.384 nan 8.270 nan 0.000 0.416 397 D N -0.765 119.625 120.400 -0.018 0.000 2.144 397 D HA -0.145 4.495 4.640 0.000 0.000 0.199 397 D C 1.493 177.777 176.300 -0.028 0.000 0.984 397 D CA 0.921 54.867 54.000 -0.090 0.000 0.834 397 D CB -0.254 40.418 40.800 -0.214 0.000 0.955 397 D HN 0.249 nan 8.370 nan 0.000 0.465 398 F N 1.375 121.386 119.950 0.103 0.000 2.146 398 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 398 F C 2.467 178.339 175.800 0.120 0.000 1.096 398 F CA 0.585 58.654 58.000 0.115 0.000 1.275 398 F CB -1.047 38.044 39.000 0.153 0.000 1.008 398 F HN -0.095 nan 8.300 nan 0.000 0.480 399 A N 0.396 123.401 122.820 0.309 0.000 1.903 399 A HA -0.208 4.112 4.320 0.000 0.000 0.219 399 A C 2.631 180.357 177.584 0.237 0.000 1.191 399 A CA 2.209 54.393 52.037 0.245 0.000 0.638 399 A CB -1.641 17.441 19.000 0.135 0.000 0.823 399 A HN 0.421 nan 8.150 nan 0.000 0.451 400 G N -1.005 107.857 108.800 0.104 0.000 2.446 400 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 400 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 400 G C 1.724 176.727 174.900 0.172 0.000 1.168 400 G CA 0.982 46.126 45.100 0.073 0.000 0.771 400 G HN 0.568 nan 8.290 nan 0.000 0.551 401 R N -0.351 120.253 120.500 0.174 0.000 2.119 401 R HA -0.083 4.257 4.340 0.000 0.000 0.246 401 R C 2.646 179.056 176.300 0.182 0.000 1.146 401 R CA 1.426 57.633 56.100 0.178 0.000 0.962 401 R CB -0.443 29.997 30.300 0.233 0.000 0.863 401 R HN 0.381 nan 8.270 nan 0.000 0.442 402 L N -1.120 120.237 121.223 0.224 0.000 2.072 402 L HA -0.116 4.224 4.340 0.000 0.000 0.205 402 L C 2.151 179.115 176.870 0.157 0.000 1.079 402 L CA 1.158 56.099 54.840 0.168 0.000 0.752 402 L CB -0.438 41.719 42.059 0.162 0.000 0.906 402 L HN 0.088 nan 8.230 nan 0.000 0.436 403 F N 0.230 120.205 119.950 0.042 0.000 2.046 403 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 403 F C 2.689 178.505 175.800 0.027 0.000 1.123 403 F CA 1.339 59.357 58.000 0.030 0.000 1.199 403 F CB -0.572 38.444 39.000 0.028 0.000 0.972 403 F HN 0.025 nan 8.300 nan 0.000 0.474 404 A N -0.588 122.373 122.820 0.236 0.000 1.958 404 A HA -0.243 4.077 4.320 0.000 0.000 0.221 404 A C 2.127 179.761 177.584 0.083 0.000 1.178 404 A CA 2.046 54.163 52.037 0.132 0.000 0.642 404 A CB -0.628 18.436 19.000 0.107 0.000 0.816 404 A HN 0.409 nan 8.150 nan 0.000 0.453 405 E N -1.515 118.729 120.200 0.073 0.000 2.230 405 E HA 0.076 4.426 4.350 0.000 0.000 0.192 405 E C 1.314 177.919 176.600 0.008 0.000 0.987 405 E CA 0.633 57.055 56.400 0.037 0.000 0.841 405 E CB -0.258 29.464 29.700 0.036 0.000 0.783 405 E HN 0.728 nan 8.360 nan 0.000 0.481 406 G N 2.594 111.386 108.800 -0.014 0.000 2.390 406 G HA2 -0.319 3.641 3.960 0.000 0.000 0.299 406 G HA3 -0.319 3.641 3.960 0.000 0.000 0.299 406 G C 0.043 174.903 174.900 -0.066 0.000 1.002 406 G CA 0.541 45.598 45.100 -0.072 0.000 0.979 406 G HN 0.128 nan 8.290 nan 0.000 0.513 407 R N -0.072 120.394 120.500 -0.056 0.000 2.369 407 R HA 0.355 4.695 4.340 0.000 0.000 0.310 407 R C 1.547 177.811 176.300 -0.062 0.000 1.141 407 R CA -0.556 55.516 56.100 -0.047 0.000 1.116 407 R CB 1.269 31.553 30.300 -0.028 0.000 1.135 407 R HN 0.141 nan 8.270 nan 0.000 0.529 408 V N 2.859 122.730 119.914 -0.072 0.000 2.511 408 V HA -0.341 3.779 4.120 0.000 0.000 0.257 408 V C 1.375 177.433 176.094 -0.061 0.000 1.088 408 V CA 2.175 64.429 62.300 -0.076 0.000 1.098 408 V CB -0.096 31.686 31.823 -0.068 0.000 0.674 408 V HN 0.675 nan 8.190 nan 0.000 0.470 409 E N -0.644 119.526 120.200 -0.050 0.000 2.072 409 E HA -0.154 4.196 4.350 0.000 0.000 0.191 409 E C 2.042 178.617 176.600 -0.043 0.000 0.985 409 E CA 1.335 57.707 56.400 -0.046 0.000 0.801 409 E CB -0.559 29.118 29.700 -0.039 0.000 0.750 409 E HN 0.479 nan 8.360 nan 0.000 0.452 410 V N 0.880 120.771 119.914 -0.038 0.000 2.255 410 V HA -0.259 3.861 4.120 0.000 0.000 0.247 410 V C 2.267 178.343 176.094 -0.031 0.000 1.051 410 V CA 1.648 63.929 62.300 -0.032 0.000 1.018 410 V CB -0.580 31.229 31.823 -0.023 0.000 0.641 410 V HN 0.159 nan 8.190 nan 0.000 0.445 411 V N 0.259 120.153 119.914 -0.034 0.000 2.427 411 V HA -0.224 3.896 4.120 0.000 0.000 0.248 411 V C 2.702 178.784 176.094 -0.020 0.000 1.051 411 V CA 1.825 64.111 62.300 -0.023 0.000 1.048 411 V CB -1.187 30.614 31.823 -0.037 0.000 0.666 411 V HN 0.552 nan 8.190 nan 0.000 0.456 412 A N 0.295 123.092 122.820 -0.038 0.000 1.883 412 A HA -0.163 4.157 4.320 0.000 0.000 0.217 412 A C 2.463 180.015 177.584 -0.055 0.000 1.186 412 A CA 2.253 54.257 52.037 -0.054 0.000 0.624 412 A CB -0.903 18.055 19.000 -0.070 0.000 0.822 412 A HN 0.572 nan 8.150 nan 0.000 0.444 413 A N -0.314 122.477 122.820 -0.048 0.000 1.908 413 A HA -0.077 4.243 4.320 0.000 0.000 0.218 413 A C 2.195 179.757 177.584 -0.036 0.000 1.181 413 A CA 1.561 53.570 52.037 -0.045 0.000 0.627 413 A CB -0.639 18.336 19.000 -0.041 0.000 0.818 413 A HN 0.489 nan 8.150 nan 0.000 0.445 414 L N -0.859 120.348 121.223 -0.027 0.000 2.017 414 L HA -0.213 4.127 4.340 0.000 0.000 0.208 414 L C 2.591 179.459 176.870 -0.004 0.000 1.073 414 L CA 1.327 56.155 54.840 -0.020 0.000 0.745 414 L CB -0.671 41.381 42.059 -0.013 0.000 0.894 414 L HN 0.380 nan 8.230 nan 0.000 0.432 415 L N -0.207 121.024 121.223 0.012 0.000 2.079 415 L HA -0.211 4.129 4.340 0.000 0.000 0.210 415 L C 2.823 179.695 176.870 0.004 0.000 1.081 415 L CA 1.286 56.154 54.840 0.047 0.000 0.752 415 L CB -0.770 41.328 42.059 0.065 0.000 0.896 415 L HN 0.234 nan 8.230 nan 0.000 0.433 416 A N -0.256 122.539 122.820 -0.041 0.000 2.019 416 A HA -0.122 4.198 4.320 0.000 0.000 0.219 416 A C 2.276 179.836 177.584 -0.039 0.000 1.164 416 A CA 1.266 53.267 52.037 -0.060 0.000 0.644 416 A CB -0.579 18.378 19.000 -0.071 0.000 0.805 416 A HN 0.385 nan 8.150 nan 0.000 0.449 417 L N -1.464 119.743 121.223 -0.027 0.000 2.072 417 L HA -0.126 4.214 4.340 0.000 0.000 0.205 417 L C 2.529 179.391 176.870 -0.014 0.000 1.079 417 L CA 0.896 55.722 54.840 -0.024 0.000 0.752 417 L CB -0.431 41.613 42.059 -0.026 0.000 0.906 417 L HN 0.358 nan 8.230 nan 0.000 0.436 418 L N -0.848 120.377 121.223 0.003 0.000 2.022 418 L HA -0.077 4.263 4.340 0.000 0.000 0.204 418 L C 1.244 178.128 176.870 0.024 0.000 1.076 418 L CA 0.400 55.252 54.840 0.020 0.000 0.749 418 L CB -0.205 41.882 42.059 0.047 0.000 0.903 418 L HN 0.079 nan 8.230 nan 0.000 0.439 419 L N 0.000 121.252 121.223 0.048 0.000 2.949 419 L HA 0.000 4.340 4.340 0.000 0.000 0.249 419 L CA 0.000 54.864 54.840 0.040 0.000 0.813 419 L CB 0.000 42.092 42.059 0.055 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502