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 2gq0_1_A DATA FIRST_RESID 230 DATA SEQUENCE AQALWTRNKS EITDEEYKEF YKHIAHDFND PLTWSHNRVE GKQEYTSLLY DATA SEQUENCE IPSQAPWDMW NRDHKHGLKL YVQRVFIMDD AEQFMPNYLR FVRGLIDSSD DATA SEQUENCE LPLNVSREIL QDSTVTRNLR NALTKRVLQM LEKLAKDDAE KYQTFWQQFG DATA SEQUENCE LVLKEGPAED FANQEAIAKL LRFASTHTDS SAQTVSLEDY VSRMKEGQEK DATA SEQUENCE IYYITADSYA AAKSSPHLEL LRKKGIEVLL LSDRIDEWMM NYLTEFDGKP DATA SEQUENCE FQSVSK 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 230 A HA 0.000 nan 4.320 nan 0.000 0.244 230 A C 0.000 177.517 177.584 -0.112 0.000 1.274 230 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 230 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 231 Q N 1.200 120.910 119.800 -0.149 0.000 2.311 231 Q HA 0.479 4.820 4.340 0.000 0.000 0.272 231 Q C 0.582 176.385 176.000 -0.328 0.000 1.012 231 Q CA 0.366 56.039 55.803 -0.216 0.000 0.891 231 Q CB 0.796 29.413 28.738 -0.200 0.000 1.201 231 Q HN 1.106 nan 8.270 nan 0.000 0.391 232 A N 5.081 127.611 122.820 -0.483 0.000 2.526 232 A HA -0.063 4.257 4.320 0.000 0.000 0.267 232 A C 0.843 177.892 177.584 -0.892 0.000 1.095 232 A CA 0.035 51.537 52.037 -0.891 0.000 0.775 232 A CB -0.093 18.012 19.000 -1.492 0.000 1.036 232 A HN 1.059 nan 8.150 nan 0.000 0.510 233 L N 3.151 123.928 121.223 -0.743 0.000 2.079 233 L HA -0.158 4.182 4.340 0.000 0.000 0.210 233 L C 2.134 178.698 176.870 -0.511 0.000 1.081 233 L CA 2.485 56.928 54.840 -0.661 0.000 0.752 233 L CB -0.311 41.173 42.059 -0.958 0.000 0.896 233 L HN 1.012 nan 8.230 nan 0.000 0.433 234 W N -0.953 120.052 121.300 -0.490 0.000 2.525 234 W HA -0.033 4.627 4.660 0.000 0.000 0.259 234 W C 2.094 178.641 176.519 0.046 0.000 1.253 234 W CA 0.923 58.097 57.345 -0.285 0.000 1.262 234 W CB -1.484 27.838 29.460 -0.229 0.000 1.122 234 W HN 0.200 nan 8.180 nan 0.000 0.607 235 T N -1.547 112.715 114.554 -0.487 0.000 3.081 235 T HA 0.238 4.588 4.350 0.000 0.000 0.255 235 T C 0.923 175.524 174.700 -0.164 0.000 1.113 235 T CA -0.260 61.655 62.100 -0.309 0.000 1.082 235 T CB -0.207 68.369 68.868 -0.487 0.000 0.939 235 T HN 0.101 nan 8.240 nan 0.000 0.506 236 R N 1.712 122.126 120.500 -0.143 0.000 2.577 236 R HA 0.381 4.721 4.340 0.000 0.000 0.269 236 R C -0.157 176.131 176.300 -0.020 0.000 1.084 236 R CA -0.771 55.270 56.100 -0.099 0.000 1.163 236 R CB 0.264 30.479 30.300 -0.141 0.000 1.100 236 R HN 0.210 nan 8.270 nan 0.000 0.547 237 N N 1.973 120.648 118.700 -0.041 0.000 2.475 237 N HA -0.047 4.694 4.740 0.000 0.000 0.267 237 N C 0.701 176.216 175.510 0.008 0.000 1.169 237 N CA 0.251 53.280 53.050 -0.035 0.000 0.947 237 N CB 1.281 39.746 38.487 -0.037 0.000 1.061 237 N HN 0.506 nan 8.380 nan 0.000 0.466 238 K N 1.694 122.094 120.400 -0.000 0.000 2.052 238 K HA -0.258 4.062 4.320 0.000 0.000 0.215 238 K C 1.666 178.358 176.600 0.153 0.000 1.053 238 K CA 2.251 58.610 56.287 0.120 0.000 0.934 238 K CB -0.095 32.414 32.500 0.015 0.000 0.717 238 K HN 0.644 nan 8.250 nan 0.000 0.450 239 S N 0.116 115.861 115.700 0.076 0.000 2.469 239 S HA -0.121 4.350 4.470 0.000 0.000 0.238 239 S C 1.051 175.684 174.600 0.056 0.000 0.998 239 S CA 1.215 59.456 58.200 0.070 0.000 0.957 239 S CB -0.193 63.027 63.200 0.034 0.000 0.764 239 S HN 0.421 nan 8.310 nan 0.000 0.514 240 E N 0.344 120.563 120.200 0.032 0.000 2.476 240 E HA 0.325 4.675 4.350 0.000 0.000 0.196 240 E C -0.336 176.245 176.600 -0.032 0.000 1.029 240 E CA -0.091 56.308 56.400 -0.002 0.000 0.896 240 E CB 0.292 29.977 29.700 -0.026 0.000 1.012 240 E HN 0.594 nan 8.360 nan 0.000 0.475 241 I N 2.104 122.659 120.570 -0.025 0.000 2.378 241 I HA 0.109 4.279 4.170 0.000 0.000 0.291 241 I C 0.712 176.804 176.117 -0.042 0.000 0.992 241 I CA -0.790 60.410 61.300 -0.167 0.000 1.154 241 I CB 1.634 39.334 38.000 -0.501 0.000 1.315 241 I HN -0.095 nan 8.210 nan 0.000 0.448 242 T N -0.071 114.452 114.554 -0.052 0.000 2.828 242 T HA 0.146 4.496 4.350 0.000 0.000 0.290 242 T C 0.701 175.495 174.700 0.157 0.000 1.019 242 T CA -0.556 61.587 62.100 0.072 0.000 1.031 242 T CB 1.257 70.151 68.868 0.044 0.000 1.001 242 T HN 0.473 nan 8.240 nan 0.000 0.531 243 D N 0.150 120.718 120.400 0.281 0.000 2.178 243 D HA -0.060 4.580 4.640 0.000 0.000 0.201 243 D C 1.874 178.279 176.300 0.175 0.000 0.980 243 D CA 1.114 55.344 54.000 0.384 0.000 0.842 243 D CB -0.199 40.872 40.800 0.452 0.000 0.948 243 D HN 0.789 nan 8.370 nan 0.000 0.472 244 E N 0.967 121.241 120.200 0.123 0.000 2.152 244 E HA -0.118 4.232 4.350 0.000 0.000 0.192 244 E C 1.659 178.275 176.600 0.025 0.000 0.983 244 E CA 0.913 57.361 56.400 0.080 0.000 0.818 244 E CB 0.001 29.745 29.700 0.074 0.000 0.758 244 E HN 0.322 nan 8.360 nan 0.000 0.467 245 E N -1.053 119.127 120.200 -0.033 0.000 2.106 245 E HA -0.176 4.175 4.350 0.000 0.000 0.192 245 E C 1.831 178.365 176.600 -0.110 0.000 0.984 245 E CA 0.970 57.309 56.400 -0.101 0.000 0.806 245 E CB -0.219 29.359 29.700 -0.203 0.000 0.750 245 E HN 0.435 nan 8.360 nan 0.000 0.458 246 Y N 1.199 121.383 120.300 -0.193 0.000 2.181 246 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 246 Y C 2.293 178.082 175.900 -0.185 0.000 1.146 246 Y CA 1.132 59.020 58.100 -0.354 0.000 1.164 246 Y CB 0.096 37.836 38.460 -1.199 0.000 0.982 246 Y HN -0.085 nan 8.280 nan 0.000 0.515 247 K N -0.273 120.100 120.400 -0.045 0.000 2.097 247 K HA -0.152 4.168 4.320 0.000 0.000 0.205 247 K C 1.851 178.522 176.600 0.118 0.000 1.050 247 K CA 1.248 57.577 56.287 0.071 0.000 0.938 247 K CB -0.064 32.509 32.500 0.121 0.000 0.718 247 K HN 0.208 nan 8.250 nan 0.000 0.442 248 E N 0.472 120.731 120.200 0.098 0.000 2.106 248 E HA -0.158 4.193 4.350 0.000 0.000 0.192 248 E C 1.790 178.452 176.600 0.103 0.000 0.984 248 E CA 0.890 57.347 56.400 0.096 0.000 0.806 248 E CB -0.223 29.521 29.700 0.074 0.000 0.750 248 E HN 0.224 nan 8.360 nan 0.000 0.458 249 F N 0.844 120.785 119.950 -0.016 0.000 2.134 249 F HA -0.263 4.265 4.527 0.000 0.000 0.299 249 F C 2.348 178.130 175.800 -0.029 0.000 1.097 249 F CA 1.225 59.222 58.000 -0.004 0.000 1.264 249 F CB -0.496 38.519 39.000 0.026 0.000 1.001 249 F HN 0.035 nan 8.300 nan 0.000 0.479 250 Y N 1.524 121.602 120.300 -0.369 0.000 2.081 250 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 250 Y C 2.322 178.013 175.900 -0.349 0.000 1.163 250 Y CA 2.479 60.129 58.100 -0.751 0.000 1.135 250 Y CB -0.742 37.142 38.460 -0.960 0.000 0.970 250 Y HN 0.040 nan 8.280 nan 0.000 0.498 251 K N -1.013 119.189 120.400 -0.330 0.000 2.097 251 K HA -0.254 4.066 4.320 0.000 0.000 0.206 251 K C 2.298 178.751 176.600 -0.245 0.000 1.049 251 K CA 1.415 57.531 56.287 -0.284 0.000 0.933 251 K CB -0.578 31.924 32.500 0.003 0.000 0.717 251 K HN 0.516 nan 8.250 nan 0.000 0.442 252 H N 1.661 120.552 119.070 -0.298 0.000 2.267 252 H HA -0.147 4.410 4.556 0.000 0.000 0.297 252 H C 2.054 177.159 175.328 -0.371 0.000 1.080 252 H CA 2.280 58.153 56.048 -0.292 0.000 1.278 252 H CB -0.004 29.580 29.762 -0.297 0.000 1.365 252 H HN 0.296 nan 8.280 nan 0.000 0.489 253 I N -1.323 118.998 120.570 -0.416 0.000 2.761 253 I HA 0.129 4.299 4.170 0.000 0.000 0.261 253 I C 2.201 178.143 176.117 -0.292 0.000 1.198 253 I CA 1.321 62.404 61.300 -0.362 0.000 1.482 253 I CB -0.075 37.691 38.000 -0.388 0.000 1.100 253 I HN 0.159 nan 8.210 nan 0.000 0.445 254 A N -0.208 122.363 122.820 -0.414 0.000 2.343 254 A HA 0.111 4.431 4.320 0.000 0.000 0.223 254 A C 0.839 178.327 177.584 -0.160 0.000 1.214 254 A CA 0.097 51.929 52.037 -0.341 0.000 0.900 254 A CB -0.576 17.997 19.000 -0.712 0.000 0.942 254 A HN 0.653 nan 8.150 nan 0.000 0.507 255 H N 0.569 119.471 119.070 -0.280 0.000 2.672 255 H HA -0.154 4.403 4.556 0.000 0.000 0.325 255 H C -1.148 174.106 175.328 -0.123 0.000 1.158 255 H CA 0.501 56.455 56.048 -0.156 0.000 1.134 255 H CB -1.528 28.189 29.762 -0.075 0.000 1.553 255 H HN 0.495 nan 8.280 nan 0.000 0.419 256 D N 0.821 121.155 120.400 -0.110 0.000 2.964 256 D HA 0.171 4.811 4.640 0.000 0.000 0.234 256 D C 0.755 177.030 176.300 -0.041 0.000 1.223 256 D CA -0.492 53.405 54.000 -0.172 0.000 0.889 256 D CB 0.204 40.899 40.800 -0.175 0.000 1.609 256 D HN 0.101 nan 8.370 nan 0.000 0.523 257 F N 1.103 121.071 119.950 0.030 0.000 2.765 257 F HA 0.436 4.963 4.527 0.000 0.000 0.302 257 F C 0.331 176.189 175.800 0.096 0.000 1.111 257 F CA -0.721 57.311 58.000 0.054 0.000 1.359 257 F CB -0.292 38.731 39.000 0.038 0.000 1.097 257 F HN -0.025 nan 8.300 nan 0.000 0.577 258 N N 2.325 121.039 118.700 0.025 0.000 2.518 258 N HA 0.046 4.786 4.740 0.000 0.000 0.283 258 N C -0.600 175.046 175.510 0.226 0.000 1.119 258 N CA -0.275 52.849 53.050 0.125 0.000 0.983 258 N CB 0.700 39.190 38.487 0.006 0.000 1.139 258 N HN 0.109 nan 8.380 nan 0.000 0.465 259 D N 1.878 122.399 120.400 0.201 0.000 2.400 259 D HA 0.112 4.753 4.640 0.000 0.000 0.238 259 D C -1.849 174.510 176.300 0.098 0.000 1.157 259 D CA -0.468 53.649 54.000 0.196 0.000 0.889 259 D CB 0.472 41.383 40.800 0.184 0.000 1.199 259 D HN 0.292 nan 8.370 nan 0.000 0.436 260 P HA 0.112 nan 4.420 nan 0.000 0.276 260 P C 0.801 178.169 177.300 0.114 0.000 1.244 260 P CA -0.375 62.612 63.100 -0.188 0.000 0.801 260 P CB 1.126 32.652 31.700 -0.290 0.000 1.006 261 L N -0.469 120.811 121.223 0.095 0.000 2.131 261 L HA 0.045 4.385 4.340 0.000 0.000 0.206 261 L C 1.549 178.458 176.870 0.066 0.000 1.087 261 L CA 1.535 56.439 54.840 0.106 0.000 0.767 261 L CB -0.300 41.818 42.059 0.098 0.000 0.917 261 L HN 0.530 nan 8.230 nan 0.000 0.441 262 T N -2.273 112.322 114.554 0.068 0.000 2.718 262 T HA 0.434 4.785 4.350 0.000 0.000 0.306 262 T C -2.287 172.452 174.700 0.065 0.000 1.485 262 T CA -0.657 61.345 62.100 -0.162 0.000 0.997 262 T CB 1.437 70.144 68.868 -0.267 0.000 1.504 262 T HN 0.235 nan 8.240 nan 0.000 0.497 263 W N 0.069 121.283 121.300 -0.144 0.000 3.074 263 W HA 0.823 5.484 4.660 0.000 0.000 0.332 263 W C -1.391 174.953 176.519 -0.292 0.000 1.253 263 W CA -0.905 56.248 57.345 -0.321 0.000 1.180 263 W CB 0.967 30.056 29.460 -0.619 0.000 1.445 263 W HN 0.651 nan 8.180 nan 0.000 0.573 264 S N 0.423 116.078 115.700 -0.075 0.000 2.614 264 S HA 0.373 4.843 4.470 0.000 0.000 0.288 264 S C -1.918 172.730 174.600 0.080 0.000 1.137 264 S CA -0.547 57.627 58.200 -0.044 0.000 0.992 264 S CB 0.519 63.689 63.200 -0.050 0.000 1.026 264 S HN 0.667 nan 8.310 nan 0.000 0.486 265 H N 4.050 123.129 119.070 0.015 0.000 2.587 265 H HA 0.551 5.107 4.556 0.000 0.000 0.325 265 H C -1.094 174.272 175.328 0.064 0.000 1.012 265 H CA -0.659 55.437 56.048 0.079 0.000 1.213 265 H CB 0.488 30.363 29.762 0.187 0.000 1.431 265 H HN 0.625 nan 8.280 nan 0.000 0.492 266 N N 3.379 122.179 118.700 0.167 0.000 2.235 266 N HA 0.270 5.010 4.740 0.000 0.000 0.293 266 N C -1.394 174.101 175.510 -0.025 0.000 1.083 266 N CA -0.867 52.186 53.050 0.006 0.000 0.801 266 N CB 2.475 40.973 38.487 0.019 0.000 1.559 266 N HN 0.489 nan 8.380 nan 0.000 0.472 267 R N 1.517 121.950 120.500 -0.113 0.000 2.445 267 R HA 0.712 5.052 4.340 0.000 0.000 0.308 267 R C -1.573 174.595 176.300 -0.219 0.000 0.961 267 R CA -0.618 55.400 56.100 -0.137 0.000 0.862 267 R CB 1.006 31.243 30.300 -0.105 0.000 1.144 267 R HN 0.341 nan 8.270 nan 0.000 0.447 268 V N 3.533 123.221 119.914 -0.376 0.000 2.604 268 V HA 0.445 4.565 4.120 0.000 0.000 0.305 268 V C -0.473 175.454 176.094 -0.279 0.000 1.043 268 V CA -0.709 61.337 62.300 -0.423 0.000 0.888 268 V CB 1.945 33.239 31.823 -0.881 0.000 0.995 268 V HN 0.836 nan 8.190 nan 0.000 0.429 269 E N 1.493 121.602 120.200 -0.152 0.000 2.369 269 E HA 0.726 5.076 4.350 0.000 0.000 0.270 269 E C 0.342 176.920 176.600 -0.037 0.000 0.909 269 E CA 0.128 56.483 56.400 -0.075 0.000 0.775 269 E CB 2.579 32.247 29.700 -0.054 0.000 1.270 269 E HN 0.974 nan 8.360 nan 0.000 0.445 270 G N 2.056 110.851 108.800 -0.007 0.000 2.826 270 G HA2 -0.339 3.621 3.960 0.000 0.000 0.233 270 G HA3 -0.339 3.621 3.960 0.000 0.000 0.233 270 G C 0.824 175.742 174.900 0.030 0.000 1.296 270 G CA 0.365 45.470 45.100 0.009 0.000 1.001 270 G HN 0.567 nan 8.290 nan 0.000 0.576 271 K N 0.354 120.775 120.400 0.035 0.000 2.020 271 K HA -0.075 4.246 4.320 0.000 0.000 0.212 271 K C 1.130 177.776 176.600 0.078 0.000 1.050 271 K CA 2.050 58.367 56.287 0.050 0.000 0.929 271 K CB -0.153 32.377 32.500 0.050 0.000 0.714 271 K HN 0.529 nan 8.250 nan 0.000 0.443 272 Q N 0.002 119.868 119.800 0.111 0.000 2.377 272 Q HA 0.213 4.553 4.340 0.000 0.000 0.271 272 Q C -1.444 174.651 176.000 0.158 0.000 1.077 272 Q CA -0.522 55.395 55.803 0.190 0.000 0.820 272 Q CB 2.249 31.181 28.738 0.322 0.000 1.347 272 Q HN 0.162 nan 8.270 nan 0.000 0.444 273 E N 2.499 122.821 120.200 0.202 0.000 2.244 273 E HA 0.432 4.782 4.350 0.000 0.000 0.260 273 E C -1.861 174.869 176.600 0.217 0.000 0.884 273 E CA -0.359 56.097 56.400 0.092 0.000 0.777 273 E CB 0.989 30.728 29.700 0.066 0.000 1.197 273 E HN 0.560 nan 8.360 nan 0.000 0.416 274 Y N -0.594 119.730 120.300 0.040 0.000 2.741 274 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 274 Y C -1.319 174.615 175.900 0.057 0.000 1.226 274 Y CA -1.112 57.014 58.100 0.044 0.000 1.072 274 Y CB 1.154 39.627 38.460 0.020 0.000 1.331 274 Y HN 0.084 nan 8.280 nan 0.000 0.453 275 T N 2.277 116.979 114.554 0.248 0.000 2.829 275 T HA 0.665 5.015 4.350 0.000 0.000 0.280 275 T C -0.811 174.061 174.700 0.287 0.000 0.999 275 T CA -0.686 61.547 62.100 0.221 0.000 0.983 275 T CB 1.253 70.302 68.868 0.302 0.000 0.968 275 T HN 0.847 nan 8.240 nan 0.000 0.446 276 S N 2.370 118.238 115.700 0.279 0.000 2.513 276 S HA 0.803 5.273 4.470 0.000 0.000 0.299 276 S C -1.200 173.511 174.600 0.185 0.000 1.087 276 S CA -0.956 57.362 58.200 0.197 0.000 1.012 276 S CB 1.576 64.914 63.200 0.229 0.000 1.044 276 S HN 0.521 nan 8.310 nan 0.000 0.485 277 L N 2.953 124.224 121.223 0.079 0.000 2.457 277 L HA 0.634 4.974 4.340 0.000 0.000 0.266 277 L C -1.825 175.031 176.870 -0.023 0.000 0.979 277 L CA -0.578 54.273 54.840 0.019 0.000 0.857 277 L CB 0.997 43.045 42.059 -0.018 0.000 1.213 277 L HN 0.866 nan 8.230 nan 0.000 0.418 278 L N 5.322 126.484 121.223 -0.101 0.000 2.365 278 L HA 0.576 4.916 4.340 0.000 0.000 0.273 278 L C -1.268 175.537 176.870 -0.108 0.000 1.000 278 L CA -0.670 54.151 54.840 -0.030 0.000 0.819 278 L CB 1.935 43.994 42.059 -0.000 0.000 1.284 278 L HN 0.486 nan 8.230 nan 0.000 0.418 279 Y N 2.584 122.979 120.300 0.158 0.000 2.462 279 Y HA 0.504 5.054 4.550 0.000 0.000 0.346 279 Y C -0.147 175.785 175.900 0.053 0.000 0.976 279 Y CA -0.988 57.193 58.100 0.135 0.000 1.044 279 Y CB 2.364 40.911 38.460 0.145 0.000 1.230 279 Y HN 0.246 nan 8.280 nan 0.000 0.455 280 I N 4.879 125.554 120.570 0.175 0.000 2.312 280 I HA 0.301 4.471 4.170 0.000 0.000 0.290 280 I C -2.514 173.618 176.117 0.025 0.000 1.008 280 I CA -3.162 58.199 61.300 0.101 0.000 1.226 280 I CB 0.744 38.773 38.000 0.049 0.000 1.371 280 I HN 0.291 nan 8.210 nan 0.000 0.468 281 P HA 0.101 nan 4.420 nan 0.000 0.272 281 P C 0.779 178.211 177.300 0.220 0.000 1.230 281 P CA -0.099 63.041 63.100 0.068 0.000 0.788 281 P CB 0.611 32.489 31.700 0.297 0.000 0.949 282 S N -0.232 115.553 115.700 0.141 0.000 2.528 282 S HA 0.045 4.515 4.470 0.000 0.000 0.219 282 S C 0.401 175.043 174.600 0.069 0.000 0.985 282 S CA 0.279 58.557 58.200 0.130 0.000 0.914 282 S CB -0.309 62.942 63.200 0.086 0.000 0.776 282 S HN 0.489 nan 8.310 nan 0.000 0.526 283 Q N 0.391 120.235 119.800 0.073 0.000 2.359 283 Q HA 0.660 5.000 4.340 0.000 0.000 0.274 283 Q C -1.223 174.746 176.000 -0.051 0.000 1.074 283 Q CA -0.770 54.985 55.803 -0.080 0.000 0.810 283 Q CB 2.255 30.944 28.738 -0.081 0.000 1.342 283 Q HN 0.344 nan 8.270 nan 0.000 0.427 284 A N 3.447 126.054 122.820 -0.354 0.000 2.540 284 A HA 0.322 4.642 4.320 0.000 0.000 0.239 284 A C -1.987 175.547 177.584 -0.083 0.000 1.061 284 A CA -0.569 51.304 52.037 -0.274 0.000 0.758 284 A CB -0.504 18.214 19.000 -0.471 0.000 0.991 284 A HN 0.369 nan 8.150 nan 0.000 0.502 285 P HA 0.006 nan 4.420 nan 0.000 0.274 285 P C 1.096 178.289 177.300 -0.178 0.000 1.237 285 P CA -0.462 62.583 63.100 -0.092 0.000 0.793 285 P CB 0.376 31.996 31.700 -0.133 0.000 0.977 286 W N 3.266 124.496 121.300 -0.117 0.000 2.342 286 W HA -0.149 4.511 4.660 0.000 0.000 0.297 286 W C 0.177 176.635 176.519 -0.101 0.000 1.213 286 W CA 1.764 59.055 57.345 -0.090 0.000 1.251 286 W CB -1.593 27.829 29.460 -0.063 0.000 1.136 286 W HN 0.268 nan 8.180 nan 0.000 0.526 287 D N 0.372 120.041 120.400 -1.218 0.000 2.325 287 D HA -0.037 4.603 4.640 0.000 0.000 0.225 287 D C 1.945 177.712 176.300 -0.888 0.000 1.096 287 D CA 0.111 53.377 54.000 -1.223 0.000 0.844 287 D CB -0.784 38.931 40.800 -1.809 0.000 0.925 287 D HN 0.231 nan 8.370 nan 0.000 0.513 288 M N -0.753 118.317 119.600 -0.882 0.000 2.149 288 M HA -0.104 4.376 4.480 0.000 0.000 0.261 288 M C 0.758 176.616 176.300 -0.737 0.000 1.064 288 M CA 1.658 56.343 55.300 -1.025 0.000 1.102 288 M CB -0.066 31.998 32.600 -0.894 0.000 1.369 288 M HN 0.099 nan 8.290 nan 0.000 0.408 289 W N 0.377 121.526 121.300 -0.252 0.000 3.290 289 W HA 0.174 4.835 4.660 0.001 0.000 0.287 289 W C 0.536 176.991 176.519 -0.107 0.000 1.288 289 W CA -0.515 56.743 57.345 -0.145 0.000 1.725 289 W CB -0.171 29.219 29.460 -0.118 0.000 1.103 289 W HN 0.244 nan 8.180 nan 0.000 0.670 290 N N 1.682 120.392 118.700 0.018 0.000 2.430 290 N HA 0.034 4.774 4.740 0.000 0.000 0.265 290 N C 1.591 177.126 175.510 0.041 0.000 1.100 290 N CA -0.323 52.740 53.050 0.022 0.000 0.961 290 N CB 0.785 39.249 38.487 -0.037 0.000 1.075 290 N HN -0.148 nan 8.380 nan 0.000 0.478 291 R N 2.905 123.441 120.500 0.060 0.000 2.119 291 R HA -0.167 4.174 4.340 0.000 0.000 0.246 291 R C 0.168 176.514 176.300 0.077 0.000 1.146 291 R CA 1.927 58.065 56.100 0.064 0.000 0.962 291 R CB -0.152 30.176 30.300 0.048 0.000 0.863 291 R HN 0.665 nan 8.270 nan 0.000 0.442 292 D N -0.556 119.881 120.400 0.060 0.000 2.325 292 D HA -0.047 4.593 4.640 0.000 0.000 0.225 292 D C -0.277 176.056 176.300 0.055 0.000 1.096 292 D CA -0.027 54.001 54.000 0.048 0.000 0.844 292 D CB -0.664 40.159 40.800 0.038 0.000 0.925 292 D HN 0.488 nan 8.370 nan 0.000 0.513 293 H N 2.210 121.236 119.070 -0.073 0.000 3.221 293 H HA -0.107 4.449 4.556 0.000 0.000 0.272 293 H C -0.057 175.272 175.328 0.001 0.000 0.865 293 H CA 0.422 56.399 56.048 -0.117 0.000 1.419 293 H CB 0.351 30.035 29.762 -0.130 0.000 1.377 293 H HN -0.144 nan 8.280 nan 0.000 0.535 294 K N 6.323 126.656 120.400 -0.112 0.000 2.349 294 K HA 0.094 4.414 4.320 0.000 0.000 0.289 294 K C 0.096 176.450 176.600 -0.409 0.000 1.064 294 K CA -0.174 55.972 56.287 -0.235 0.000 0.947 294 K CB 0.474 32.916 32.500 -0.096 0.000 1.007 294 K HN 0.671 nan 8.250 nan 0.000 0.478 295 H N 0.102 118.854 119.070 -0.530 0.000 2.931 295 H HA 0.716 5.272 4.556 0.000 0.000 0.331 295 H C 0.174 175.359 175.328 -0.240 0.000 1.273 295 H CA -0.604 55.140 56.048 -0.507 0.000 1.171 295 H CB 1.751 31.020 29.762 -0.822 0.000 1.898 295 H HN 0.713 nan 8.280 nan 0.000 0.562 296 G N -0.317 108.475 108.800 -0.013 0.000 2.352 296 G HA2 0.013 3.973 3.960 0.000 0.000 0.324 296 G HA3 0.013 3.973 3.960 0.000 0.000 0.324 296 G C -1.614 173.297 174.900 0.019 0.000 1.249 296 G CA -0.432 44.666 45.100 -0.004 0.000 1.053 296 G HN 0.620 nan 8.290 nan 0.000 0.492 297 L N -0.007 121.237 121.223 0.035 0.000 2.352 297 L HA 0.608 4.948 4.340 0.000 0.000 0.269 297 L C 0.756 177.616 176.870 -0.016 0.000 1.034 297 L CA -0.934 53.911 54.840 0.009 0.000 0.806 297 L CB 1.712 43.738 42.059 -0.054 0.000 1.244 297 L HN 0.590 nan 8.230 nan 0.000 0.447 298 K N 1.768 122.164 120.400 -0.007 0.000 2.297 298 K HA 0.324 4.644 4.320 0.000 0.000 0.286 298 K C -0.994 175.533 176.600 -0.122 0.000 1.053 298 K CA -0.549 55.735 56.287 -0.005 0.000 0.940 298 K CB 0.858 33.428 32.500 0.116 0.000 1.019 298 K HN 0.269 nan 8.250 nan 0.000 0.475 299 L N 5.700 126.767 121.223 -0.260 0.000 2.296 299 L HA 0.389 4.729 4.340 0.000 0.000 0.286 299 L C -1.717 174.902 176.870 -0.418 0.000 1.023 299 L CA -0.190 54.470 54.840 -0.300 0.000 0.812 299 L CB 0.617 42.538 42.059 -0.229 0.000 1.223 299 L HN 0.517 nan 8.230 nan 0.000 0.421 300 Y N 3.434 123.648 120.300 -0.143 0.000 2.485 300 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 300 Y C -0.455 175.438 175.900 -0.013 0.000 0.998 300 Y CA -0.940 57.144 58.100 -0.026 0.000 1.059 300 Y CB 2.336 40.834 38.460 0.063 0.000 1.234 300 Y HN 0.254 nan 8.280 nan 0.000 0.461 301 V N 3.603 123.622 119.914 0.174 0.000 2.376 301 V HA 0.201 4.321 4.120 0.000 0.000 0.287 301 V C -0.706 175.488 176.094 0.167 0.000 1.015 301 V CA -1.047 61.332 62.300 0.132 0.000 0.834 301 V CB 1.262 33.127 31.823 0.069 0.000 1.001 301 V HN 0.857 nan 8.190 nan 0.000 0.428 302 Q N 5.209 125.111 119.800 0.169 0.000 2.452 302 Q HA -0.244 4.096 4.340 0.000 0.000 0.318 302 Q C 0.924 177.038 176.000 0.190 0.000 1.386 302 Q CA 0.871 56.767 55.803 0.155 0.000 0.872 302 Q CB -1.130 27.674 28.738 0.110 0.000 1.151 302 Q HN 0.980 nan 8.270 nan 0.000 0.417 303 R N -3.705 116.960 120.500 0.275 0.000 3.922 303 R HA -0.209 4.131 4.340 0.000 0.000 0.447 303 R C -0.119 176.446 176.300 0.441 0.000 1.035 303 R CA 1.233 57.531 56.100 0.329 0.000 1.289 303 R CB -1.806 28.598 30.300 0.174 0.000 1.906 303 R HN 0.219 nan 8.270 nan 0.000 0.540 304 V N 2.209 122.357 119.914 0.389 0.000 2.407 304 V HA 0.257 4.377 4.120 0.000 0.000 0.278 304 V C 0.261 176.557 176.094 0.336 0.000 1.037 304 V CA -0.543 61.963 62.300 0.343 0.000 0.900 304 V CB 0.989 32.923 31.823 0.186 0.000 0.983 304 V HN 0.130 nan 8.190 nan 0.000 0.459 305 F N 6.067 126.103 119.950 0.144 0.000 2.543 305 F HA 0.232 4.759 4.527 0.000 0.000 0.375 305 F C 0.879 176.573 175.800 -0.176 0.000 1.075 305 F CA -0.024 57.812 58.000 -0.273 0.000 1.225 305 F CB 0.474 39.350 39.000 -0.206 0.000 1.099 305 F HN 0.331 nan 8.300 nan 0.000 0.561 306 I N 5.449 125.447 120.570 -0.955 0.000 2.900 306 I HA 0.134 4.304 4.170 0.000 0.000 0.251 306 I C 0.348 175.852 176.117 -1.022 0.000 1.102 306 I CA 0.856 61.729 61.300 -0.713 0.000 1.457 306 I CB -0.781 36.991 38.000 -0.379 0.000 1.285 306 I HN 0.672 nan 8.210 nan 0.000 0.459 307 M N -1.453 117.434 119.600 -1.189 0.000 2.643 307 M HA 0.502 4.982 4.480 0.000 0.000 0.276 307 M C -1.638 174.400 176.300 -0.436 0.000 1.200 307 M CA -0.765 54.077 55.300 -0.763 0.000 0.863 307 M CB 2.820 35.222 32.600 -0.330 0.000 1.711 307 M HN -0.256 nan 8.290 nan 0.000 0.492 308 D N 0.121 120.506 120.400 -0.025 0.000 2.440 308 D HA 0.339 4.979 4.640 0.000 0.000 0.258 308 D C -0.636 175.652 176.300 -0.020 0.000 1.092 308 D CA 0.619 54.664 54.000 0.075 0.000 1.016 308 D CB 0.976 41.873 40.800 0.161 0.000 1.141 308 D HN 0.791 nan 8.370 nan 0.000 0.552 309 D N -0.228 120.156 120.400 -0.026 0.000 2.697 309 D HA -0.166 4.474 4.640 0.000 0.000 0.238 309 D C -0.803 175.427 176.300 -0.117 0.000 1.152 309 D CA 0.627 54.574 54.000 -0.089 0.000 0.666 309 D CB -1.306 39.429 40.800 -0.109 0.000 1.037 309 D HN 0.377 nan 8.370 nan 0.000 0.423 310 A N 0.622 123.413 122.820 -0.048 0.000 2.415 310 A HA 0.280 4.601 4.320 0.000 0.000 0.309 310 A C 1.260 178.849 177.584 0.008 0.000 1.356 310 A CA -0.381 51.659 52.037 0.006 0.000 0.998 310 A CB 0.421 19.527 19.000 0.177 0.000 1.145 310 A HN 0.183 nan 8.150 nan 0.000 0.545 311 E N 1.603 121.718 120.200 -0.142 0.000 2.481 311 E HA -0.121 4.229 4.350 0.000 0.000 0.195 311 E C 0.862 177.374 176.600 -0.147 0.000 1.047 311 E CA 0.468 56.762 56.400 -0.176 0.000 0.867 311 E CB 0.147 29.657 29.700 -0.318 0.000 0.858 311 E HN 0.846 nan 8.360 nan 0.000 0.513 312 Q N -0.664 118.975 119.800 -0.268 0.000 2.488 312 Q HA -0.037 4.303 4.340 0.000 0.000 0.211 312 Q C 0.593 176.233 176.000 -0.601 0.000 0.967 312 Q CA 0.801 56.315 55.803 -0.481 0.000 0.926 312 Q CB 0.057 28.379 28.738 -0.694 0.000 0.992 312 Q HN 0.278 nan 8.270 nan 0.000 0.506 313 F N -1.142 118.747 119.950 -0.101 0.000 2.695 313 F HA 0.286 4.813 4.527 0.000 0.000 0.303 313 F C 0.397 176.131 175.800 -0.110 0.000 1.091 313 F CA 0.097 58.033 58.000 -0.106 0.000 1.300 313 F CB 0.556 39.488 39.000 -0.113 0.000 1.071 313 F HN -0.004 nan 8.300 nan 0.000 0.578 314 M N 0.889 120.485 119.600 -0.006 0.000 2.501 314 M HA 0.376 4.856 4.480 0.000 0.000 0.293 314 M C -2.646 173.577 176.300 -0.129 0.000 1.192 314 M CA -1.965 53.279 55.300 -0.093 0.000 0.886 314 M CB 2.245 34.764 32.600 -0.135 0.000 1.710 314 M HN -0.302 nan 8.290 nan 0.000 0.457 315 P HA 0.174 nan 4.420 nan 0.000 0.273 315 P C 0.144 177.333 177.300 -0.185 0.000 1.250 315 P CA -0.001 63.011 63.100 -0.147 0.000 0.793 315 P CB 0.776 32.395 31.700 -0.135 0.000 1.011 316 N N 0.128 118.806 118.700 -0.037 0.000 2.223 316 N HA -0.214 4.526 4.740 0.000 0.000 0.185 316 N C 1.708 177.180 175.510 -0.063 0.000 1.016 316 N CA 1.131 54.157 53.050 -0.040 0.000 0.863 316 N CB -0.898 37.610 38.487 0.035 0.000 0.983 316 N HN 0.549 nan 8.380 nan 0.000 0.429 317 Y N -1.214 119.059 120.300 -0.046 0.000 2.616 317 Y HA 0.220 4.770 4.550 0.000 0.000 0.296 317 Y C 0.720 176.560 175.900 -0.099 0.000 1.154 317 Y CA 0.508 58.605 58.100 -0.004 0.000 1.325 317 Y CB -0.210 38.294 38.460 0.073 0.000 1.007 317 Y HN -0.014 nan 8.280 nan 0.000 0.542 318 L N 2.114 122.907 121.223 -0.716 0.000 3.066 318 L HA 0.292 4.633 4.340 0.000 0.000 0.265 318 L C 1.835 178.132 176.870 -0.955 0.000 1.232 318 L CA -0.184 54.044 54.840 -1.020 0.000 1.031 318 L CB 0.022 41.566 42.059 -0.857 0.000 1.379 318 L HN 0.252 nan 8.230 nan 0.000 0.563 319 R N 0.237 120.350 120.500 -0.646 0.000 2.285 319 R HA -0.138 4.203 4.340 0.000 0.000 0.213 319 R C 1.662 177.745 176.300 -0.362 0.000 1.068 319 R CA 1.237 57.042 56.100 -0.491 0.000 1.004 319 R CB -0.642 29.265 30.300 -0.655 0.000 0.873 319 R HN 0.425 nan 8.270 nan 0.000 0.467 320 F N -0.030 119.795 119.950 -0.207 0.000 2.558 320 F HA 0.242 4.769 4.527 0.000 0.000 0.298 320 F C 0.567 176.267 175.800 -0.167 0.000 1.119 320 F CA -0.697 57.170 58.000 -0.223 0.000 1.451 320 F CB -0.396 38.245 39.000 -0.600 0.000 1.091 320 F HN -0.285 nan 8.300 nan 0.000 0.563 321 V N 3.353 123.063 119.914 -0.339 0.000 2.655 321 V HA 0.146 4.266 4.120 0.000 0.000 0.300 321 V C 0.277 176.401 176.094 0.050 0.000 1.044 321 V CA -0.233 62.007 62.300 -0.101 0.000 1.095 321 V CB 0.333 32.030 31.823 -0.210 0.000 0.952 321 V HN 0.243 nan 8.190 nan 0.000 0.485 322 R N 2.369 122.984 120.500 0.191 0.000 2.803 322 R HA 0.864 5.204 4.340 0.000 0.000 0.276 322 R C 0.240 176.743 176.300 0.338 0.000 0.978 322 R CA 0.145 56.398 56.100 0.256 0.000 0.939 322 R CB 1.967 32.489 30.300 0.370 0.000 1.179 322 R HN 1.002 nan 8.270 nan 0.000 0.472 323 G N 0.389 109.356 108.800 0.279 0.000 2.334 323 G HA2 0.262 4.222 3.960 0.000 0.000 0.249 323 G HA3 0.262 4.222 3.960 0.000 0.000 0.249 323 G C -2.051 172.934 174.900 0.142 0.000 1.327 323 G CA -0.311 44.976 45.100 0.312 0.000 0.979 323 G HN 0.530 nan 8.290 nan 0.000 0.471 324 L N -2.134 119.128 121.223 0.065 0.000 2.540 324 L HA 0.982 5.322 4.340 0.000 0.000 0.256 324 L C -1.236 175.547 176.870 -0.145 0.000 1.001 324 L CA -1.198 53.607 54.840 -0.058 0.000 0.843 324 L CB 1.886 43.878 42.059 -0.112 0.000 1.436 324 L HN 1.297 nan 8.230 nan 0.000 0.410 325 I N 1.552 121.991 120.570 -0.219 0.000 2.478 325 I HA 0.657 4.827 4.170 0.000 0.000 0.287 325 I C -1.612 174.414 176.117 -0.153 0.000 1.042 325 I CA 0.106 61.260 61.300 -0.243 0.000 1.067 325 I CB 1.575 39.243 38.000 -0.554 0.000 1.233 325 I HN 0.774 nan 8.210 nan 0.000 0.431 326 D N 5.531 125.904 120.400 -0.046 0.000 2.460 326 D HA 0.323 4.963 4.640 0.000 0.000 0.232 326 D C -1.071 175.320 176.300 0.152 0.000 1.079 326 D CA 0.115 54.166 54.000 0.085 0.000 0.864 326 D CB 1.268 42.153 40.800 0.143 0.000 1.048 326 D HN 0.431 nan 8.370 nan 0.000 0.523 327 S N 2.032 117.798 115.700 0.111 0.000 2.525 327 S HA 0.381 4.851 4.470 0.000 0.000 0.290 327 S C 0.810 175.491 174.600 0.134 0.000 1.152 327 S CA -0.493 57.783 58.200 0.128 0.000 1.072 327 S CB 1.244 64.472 63.200 0.046 0.000 1.027 327 S HN 0.294 nan 8.310 nan 0.000 0.500 328 S N 2.697 118.484 115.700 0.145 0.000 2.524 328 S HA 0.090 4.560 4.470 0.000 0.000 0.215 328 S C 1.111 175.767 174.600 0.092 0.000 0.986 328 S CA -0.291 57.974 58.200 0.109 0.000 0.911 328 S CB 0.026 63.285 63.200 0.099 0.000 0.805 328 S HN 0.818 nan 8.310 nan 0.000 0.501 329 D N 1.217 121.677 120.400 0.100 0.000 2.240 329 D HA 0.110 4.750 4.640 0.000 0.000 0.206 329 D C 0.388 176.725 176.300 0.062 0.000 0.963 329 D CA 0.291 54.339 54.000 0.080 0.000 0.863 329 D CB 0.268 41.123 40.800 0.090 0.000 0.973 329 D HN 0.288 nan 8.370 nan 0.000 0.501 330 L N 2.509 123.770 121.223 0.063 0.000 2.417 330 L HA 0.253 4.593 4.340 0.000 0.000 0.268 330 L C -1.882 175.013 176.870 0.042 0.000 1.158 330 L CA -1.563 53.308 54.840 0.051 0.000 0.819 330 L CB 0.959 43.054 42.059 0.060 0.000 1.112 330 L HN -0.040 nan 8.230 nan 0.000 0.458 331 P HA 0.026 nan 4.420 nan 0.000 0.277 331 P C 0.428 177.741 177.300 0.021 0.000 1.240 331 P CA -0.602 62.513 63.100 0.025 0.000 0.798 331 P CB 1.341 33.050 31.700 0.016 0.000 0.979 332 L N 2.494 123.731 121.223 0.024 0.000 2.127 332 L HA -0.150 4.190 4.340 0.000 0.000 0.211 332 L C 1.448 178.320 176.870 0.003 0.000 1.089 332 L CA 1.910 56.763 54.840 0.021 0.000 0.757 332 L CB -1.309 40.768 42.059 0.029 0.000 0.899 332 L HN 0.463 nan 8.230 nan 0.000 0.434 333 N N -0.477 118.224 118.700 0.002 0.000 2.375 333 N HA -0.047 4.693 4.740 0.000 0.000 0.220 333 N C 0.259 175.759 175.510 -0.016 0.000 1.170 333 N CA -0.006 53.039 53.050 -0.008 0.000 0.833 333 N CB -0.956 37.529 38.487 -0.004 0.000 1.069 333 N HN 0.178 nan 8.380 nan 0.000 0.479 334 V N 1.449 121.354 119.914 -0.016 0.000 2.814 334 V HA 0.128 4.248 4.120 0.000 0.000 0.307 334 V C 0.376 176.448 176.094 -0.036 0.000 1.089 334 V CA 0.219 62.507 62.300 -0.019 0.000 1.212 334 V CB 0.426 32.245 31.823 -0.006 0.000 0.912 334 V HN 0.673 nan 8.190 nan 0.000 0.497 335 S N 5.965 121.642 115.700 -0.037 0.000 2.671 335 S HA 0.572 5.042 4.470 0.000 0.000 0.299 335 S C 0.641 175.207 174.600 -0.056 0.000 1.116 335 S CA -0.876 57.296 58.200 -0.047 0.000 0.912 335 S CB 1.827 65.003 63.200 -0.039 0.000 1.130 335 S HN 0.700 nan 8.310 nan 0.000 0.501 336 R N 0.527 120.988 120.500 -0.065 0.000 2.120 336 R HA -0.090 4.250 4.340 0.000 0.000 0.234 336 R C 2.120 178.375 176.300 -0.074 0.000 1.123 336 R CA 1.664 57.717 56.100 -0.079 0.000 0.975 336 R CB -0.416 29.836 30.300 -0.080 0.000 0.866 336 R HN 0.881 nan 8.270 nan 0.000 0.446 337 E N 1.158 121.324 120.200 -0.057 0.000 2.038 337 E HA -0.204 4.146 4.350 0.000 0.000 0.195 337 E C 1.904 178.475 176.600 -0.049 0.000 1.000 337 E CA 1.311 57.682 56.400 -0.049 0.000 0.803 337 E CB -0.041 29.637 29.700 -0.037 0.000 0.750 337 E HN 0.276 nan 8.360 nan 0.000 0.448 338 I N 0.464 121.008 120.570 -0.044 0.000 2.286 338 I HA -0.254 3.916 4.170 0.000 0.000 0.248 338 I C 2.170 178.254 176.117 -0.054 0.000 1.115 338 I CA 0.305 61.582 61.300 -0.039 0.000 1.392 338 I CB -0.169 37.815 38.000 -0.027 0.000 1.065 338 I HN 0.236 nan 8.210 nan 0.000 0.418 339 L N 0.325 121.503 121.223 -0.076 0.000 1.989 339 L HA -0.237 4.103 4.340 0.000 0.000 0.211 339 L C 2.613 179.403 176.870 -0.134 0.000 1.071 339 L CA 1.897 56.664 54.840 -0.122 0.000 0.749 339 L CB -1.158 40.801 42.059 -0.167 0.000 0.890 339 L HN 0.278 nan 8.230 nan 0.000 0.431 340 Q N -0.794 118.937 119.800 -0.115 0.000 2.224 340 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 340 Q C 1.734 177.690 176.000 -0.073 0.000 0.970 340 Q CA 1.096 56.838 55.803 -0.101 0.000 0.865 340 Q CB -0.339 28.348 28.738 -0.085 0.000 0.922 340 Q HN 0.562 nan 8.270 nan 0.000 0.445 341 D N 0.892 121.257 120.400 -0.059 0.000 2.323 341 D HA -0.030 4.610 4.640 0.000 0.000 0.209 341 D C 0.443 176.722 176.300 -0.036 0.000 0.973 341 D CA 0.280 54.256 54.000 -0.041 0.000 0.874 341 D CB 0.283 41.063 40.800 -0.032 0.000 0.930 341 D HN 0.158 nan 8.370 nan 0.000 0.521 342 S N -0.393 115.281 115.700 -0.044 0.000 2.545 342 S HA 0.132 4.602 4.470 0.000 0.000 0.275 342 S C 1.107 175.688 174.600 -0.032 0.000 1.299 342 S CA -0.515 57.667 58.200 -0.031 0.000 1.048 342 S CB 2.113 65.297 63.200 -0.027 0.000 0.938 342 S HN -0.048 nan 8.310 nan 0.000 0.496 343 T N 2.484 117.028 114.554 -0.016 0.000 2.995 343 T HA -0.047 4.303 4.350 0.000 0.000 0.269 343 T C 1.533 176.230 174.700 -0.004 0.000 1.091 343 T CA 1.064 63.158 62.100 -0.010 0.000 1.128 343 T CB -0.540 68.328 68.868 -0.000 0.000 0.891 343 T HN 0.474 nan 8.240 nan 0.000 0.492 344 V N 1.735 121.650 119.914 0.001 0.000 2.287 344 V HA -0.178 3.942 4.120 0.000 0.000 0.248 344 V C 2.870 178.966 176.094 0.003 0.000 1.053 344 V CA 2.530 64.838 62.300 0.014 0.000 1.027 344 V CB -1.133 30.707 31.823 0.028 0.000 0.646 344 V HN 0.580 nan 8.190 nan 0.000 0.447 345 T N -0.739 113.796 114.554 -0.032 0.000 2.777 345 T HA -0.219 4.131 4.350 0.000 0.000 0.266 345 T C 2.042 176.685 174.700 -0.095 0.000 1.040 345 T CA 1.554 63.597 62.100 -0.095 0.000 1.141 345 T CB -0.257 68.468 68.868 -0.239 0.000 0.868 345 T HN 0.339 nan 8.240 nan 0.000 0.444 346 R N 0.971 121.429 120.500 -0.071 0.000 2.081 346 R HA -0.057 4.283 4.340 0.000 0.000 0.235 346 R C 2.269 178.560 176.300 -0.015 0.000 1.131 346 R CA 1.225 57.296 56.100 -0.049 0.000 0.960 346 R CB -0.124 30.156 30.300 -0.033 0.000 0.856 346 R HN 0.296 nan 8.270 nan 0.000 0.436 347 N N 0.633 119.332 118.700 -0.001 0.000 2.188 347 N HA -0.163 4.577 4.740 0.000 0.000 0.184 347 N C 1.632 177.154 175.510 0.020 0.000 1.018 347 N CA 0.757 53.819 53.050 0.020 0.000 0.858 347 N CB -0.258 38.249 38.487 0.033 0.000 0.989 347 N HN 0.133 nan 8.380 nan 0.000 0.426 348 L N 1.995 123.219 121.223 0.000 0.000 2.017 348 L HA -0.054 4.286 4.340 0.000 0.000 0.208 348 L C 2.418 179.295 176.870 0.012 0.000 1.073 348 L CA 1.529 56.344 54.840 -0.042 0.000 0.745 348 L CB -0.775 41.266 42.059 -0.029 0.000 0.894 348 L HN 0.059 nan 8.230 nan 0.000 0.432 349 R N -0.638 119.884 120.500 0.036 0.000 2.091 349 R HA -0.191 4.150 4.340 0.000 0.000 0.238 349 R C 2.048 178.358 176.300 0.016 0.000 1.136 349 R CA 1.857 57.971 56.100 0.024 0.000 0.959 349 R CB -0.301 29.974 30.300 -0.042 0.000 0.856 349 R HN 0.511 nan 8.270 nan 0.000 0.437 350 N N -0.062 118.651 118.700 0.022 0.000 2.270 350 N HA -0.090 4.650 4.740 0.000 0.000 0.181 350 N C 1.549 177.088 175.510 0.048 0.000 1.016 350 N CA 1.143 54.216 53.050 0.039 0.000 0.870 350 N CB 0.030 38.544 38.487 0.045 0.000 0.979 350 N HN 0.335 nan 8.380 nan 0.000 0.431 351 A N 1.499 124.351 122.820 0.054 0.000 1.873 351 A HA -0.016 4.304 4.320 0.000 0.000 0.215 351 A C 2.334 179.962 177.584 0.074 0.000 1.186 351 A CA 0.743 52.828 52.037 0.081 0.000 0.616 351 A CB -0.663 18.416 19.000 0.132 0.000 0.823 351 A HN 0.152 nan 8.150 nan 0.000 0.442 352 L N -0.576 120.676 121.223 0.048 0.000 2.083 352 L HA -0.162 4.178 4.340 0.000 0.000 0.209 352 L C 2.766 179.642 176.870 0.010 0.000 1.083 352 L CA 1.651 56.511 54.840 0.033 0.000 0.752 352 L CB -1.004 41.061 42.059 0.010 0.000 0.899 352 L HN 0.348 nan 8.230 nan 0.000 0.433 353 T N -0.231 114.324 114.554 0.003 0.000 2.652 353 T HA -0.233 4.117 4.350 0.000 0.000 0.267 353 T C 1.928 176.644 174.700 0.026 0.000 1.039 353 T CA 1.485 63.578 62.100 -0.011 0.000 1.153 353 T CB -0.131 68.746 68.868 0.014 0.000 0.863 353 T HN 0.275 nan 8.240 nan 0.000 0.428 354 K N 0.346 120.773 120.400 0.046 0.000 2.103 354 K HA -0.067 4.253 4.320 0.000 0.000 0.207 354 K C 2.545 179.167 176.600 0.036 0.000 1.048 354 K CA 0.997 57.314 56.287 0.050 0.000 0.930 354 K CB -0.116 32.415 32.500 0.052 0.000 0.716 354 K HN -0.008 nan 8.250 nan 0.000 0.444 355 R N 0.913 121.434 120.500 0.034 0.000 2.096 355 R HA -0.102 4.238 4.340 0.000 0.000 0.235 355 R C 1.878 178.179 176.300 0.002 0.000 1.127 355 R CA 1.203 57.317 56.100 0.023 0.000 0.968 355 R CB -0.516 29.810 30.300 0.043 0.000 0.861 355 R HN -0.012 nan 8.270 nan 0.000 0.440 356 V N 0.469 120.381 119.914 -0.002 0.000 2.358 356 V HA -0.189 3.931 4.120 0.000 0.000 0.246 356 V C 2.242 178.339 176.094 0.006 0.000 1.047 356 V CA 1.675 63.966 62.300 -0.015 0.000 1.035 356 V CB -0.418 31.376 31.823 -0.048 0.000 0.658 356 V HN 0.281 nan 8.190 nan 0.000 0.452 357 L N -0.106 121.139 121.223 0.037 0.000 2.083 357 L HA -0.246 4.094 4.340 0.000 0.000 0.209 357 L C 2.653 179.538 176.870 0.024 0.000 1.083 357 L CA 2.013 56.892 54.840 0.064 0.000 0.752 357 L CB -0.686 41.433 42.059 0.099 0.000 0.899 357 L HN 0.440 nan 8.230 nan 0.000 0.433 358 Q N 0.602 120.406 119.800 0.006 0.000 2.050 358 Q HA -0.291 4.049 4.340 0.000 0.000 0.202 358 Q C 2.354 178.327 176.000 -0.045 0.000 0.980 358 Q CA 2.108 57.901 55.803 -0.017 0.000 0.840 358 Q CB -0.164 28.565 28.738 -0.014 0.000 0.898 358 Q HN 0.502 nan 8.270 nan 0.000 0.424 359 M N 0.120 119.687 119.600 -0.055 0.000 2.108 359 M HA -0.185 4.295 4.480 0.000 0.000 0.261 359 M C 1.784 178.023 176.300 -0.102 0.000 1.066 359 M CA 1.500 56.743 55.300 -0.095 0.000 1.107 359 M CB -0.004 32.537 32.600 -0.098 0.000 1.356 359 M HN 0.335 nan 8.290 nan 0.000 0.406 360 L N -0.288 120.885 121.223 -0.084 0.000 2.109 360 L HA -0.153 4.188 4.340 0.000 0.000 0.207 360 L C 2.472 179.309 176.870 -0.056 0.000 1.086 360 L CA 1.364 56.154 54.840 -0.084 0.000 0.760 360 L CB -0.730 41.281 42.059 -0.080 0.000 0.910 360 L HN 0.445 nan 8.230 nan 0.000 0.437 361 E N 0.450 120.610 120.200 -0.065 0.000 2.051 361 E HA -0.282 4.069 4.350 0.000 0.000 0.192 361 E C 2.119 178.648 176.600 -0.118 0.000 0.991 361 E CA 1.164 57.503 56.400 -0.101 0.000 0.799 361 E CB 0.188 29.856 29.700 -0.053 0.000 0.748 361 E HN 0.109 nan 8.360 nan 0.000 0.449 362 K N 0.678 121.021 120.400 -0.094 0.000 2.063 362 K HA -0.177 4.143 4.320 0.000 0.000 0.208 362 K C 2.022 178.563 176.600 -0.097 0.000 1.048 362 K CA 0.985 57.214 56.287 -0.097 0.000 0.928 362 K CB -0.570 31.867 32.500 -0.105 0.000 0.713 362 K HN 0.121 nan 8.250 nan 0.000 0.442 363 L N 0.371 121.543 121.223 -0.084 0.000 2.017 363 L HA -0.066 4.274 4.340 0.000 0.000 0.208 363 L C 2.124 178.990 176.870 -0.008 0.000 1.073 363 L CA 2.236 57.062 54.840 -0.022 0.000 0.745 363 L CB -1.057 41.027 42.059 0.040 0.000 0.894 363 L HN 0.253 nan 8.230 nan 0.000 0.432 364 A N -1.021 121.697 122.820 -0.170 0.000 1.940 364 A HA -0.259 4.061 4.320 0.000 0.000 0.219 364 A C 2.367 179.823 177.584 -0.212 0.000 1.176 364 A CA 2.137 53.901 52.037 -0.454 0.000 0.631 364 A CB -0.471 17.989 19.000 -0.900 0.000 0.814 364 A HN 0.512 nan 8.150 nan 0.000 0.446 365 K N -0.955 119.356 120.400 -0.149 0.000 2.098 365 K HA -0.044 4.277 4.320 0.000 0.000 0.203 365 K C 1.213 177.779 176.600 -0.057 0.000 1.051 365 K CA 1.262 57.493 56.287 -0.093 0.000 0.957 365 K CB -0.025 32.426 32.500 -0.082 0.000 0.738 365 K HN 0.340 nan 8.250 nan 0.000 0.447 366 D N 0.110 120.479 120.400 -0.052 0.000 2.240 366 D HA -0.047 4.593 4.640 0.000 0.000 0.206 366 D C -0.043 176.249 176.300 -0.013 0.000 0.963 366 D CA 0.996 54.974 54.000 -0.036 0.000 0.863 366 D CB 0.312 41.080 40.800 -0.054 0.000 0.973 366 D HN 0.022 nan 8.370 nan 0.000 0.501 367 D N -0.559 119.844 120.400 0.006 0.000 2.381 367 D HA 0.323 4.963 4.640 0.000 0.000 0.245 367 D C 0.528 176.879 176.300 0.086 0.000 1.297 367 D CA -0.346 53.677 54.000 0.038 0.000 0.931 367 D CB 1.051 41.871 40.800 0.033 0.000 1.334 367 D HN -0.095 nan 8.370 nan 0.000 0.535 368 A N 3.122 125.987 122.820 0.075 0.000 1.933 368 A HA -0.146 4.174 4.320 0.000 0.000 0.218 368 A C 1.749 179.419 177.584 0.143 0.000 1.175 368 A CA 1.224 53.328 52.037 0.111 0.000 0.628 368 A CB -0.124 18.916 19.000 0.066 0.000 0.814 368 A HN 0.589 nan 8.150 nan 0.000 0.444 369 E N 0.088 120.350 120.200 0.104 0.000 2.047 369 E HA -0.185 4.165 4.350 0.000 0.000 0.191 369 E C 1.966 178.633 176.600 0.112 0.000 0.987 369 E CA 1.278 57.736 56.400 0.096 0.000 0.799 369 E CB -0.219 29.523 29.700 0.071 0.000 0.752 369 E HN 0.576 nan 8.360 nan 0.000 0.449 370 K N 0.226 120.696 120.400 0.116 0.000 2.097 370 K HA -0.159 4.162 4.320 0.000 0.000 0.205 370 K C 2.103 178.804 176.600 0.168 0.000 1.050 370 K CA 1.017 57.377 56.287 0.122 0.000 0.938 370 K CB -0.224 32.336 32.500 0.100 0.000 0.718 370 K HN 0.124 nan 8.250 nan 0.000 0.442 371 Y N 1.991 122.360 120.300 0.115 0.000 2.181 371 Y HA -0.277 4.274 4.550 0.000 0.000 0.288 371 Y C 2.560 178.622 175.900 0.270 0.000 1.146 371 Y CA 1.587 59.796 58.100 0.182 0.000 1.164 371 Y CB -0.043 38.478 38.460 0.101 0.000 0.982 371 Y HN 0.025 nan 8.280 nan 0.000 0.515 372 Q N -0.232 119.711 119.800 0.238 0.000 2.124 372 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 372 Q C 2.145 178.208 176.000 0.105 0.000 0.977 372 Q CA 2.386 58.300 55.803 0.186 0.000 0.850 372 Q CB -0.687 28.141 28.738 0.151 0.000 0.901 372 Q HN 0.466 nan 8.270 nan 0.000 0.429 373 T N 0.269 114.868 114.554 0.075 0.000 2.708 373 T HA -0.141 4.210 4.350 0.000 0.000 0.266 373 T C 1.347 176.025 174.700 -0.037 0.000 1.037 373 T CA 1.263 63.373 62.100 0.017 0.000 1.146 373 T CB -0.560 68.333 68.868 0.042 0.000 0.865 373 T HN 0.398 nan 8.240 nan 0.000 0.435 374 F N 1.037 120.914 119.950 -0.122 0.000 2.065 374 F HA -0.163 4.364 4.527 0.000 0.000 0.298 374 F C 2.295 177.979 175.800 -0.193 0.000 1.112 374 F CA 1.453 59.364 58.000 -0.148 0.000 1.212 374 F CB -0.496 38.319 39.000 -0.307 0.000 0.975 374 F HN 0.284 nan 8.300 nan 0.000 0.476 375 W N 1.497 122.496 121.300 -0.502 0.000 2.338 375 W HA -0.258 4.402 4.660 0.000 0.000 0.304 375 W C 2.172 178.453 176.519 -0.397 0.000 1.212 375 W CA 2.084 59.144 57.345 -0.475 0.000 1.264 375 W CB -0.562 28.773 29.460 -0.207 0.000 1.142 375 W HN 0.248 nan 8.180 nan 0.000 0.512 376 Q N -0.368 119.235 119.800 -0.329 0.000 2.170 376 Q HA -0.249 4.092 4.340 0.000 0.000 0.203 376 Q C 2.283 177.967 176.000 -0.526 0.000 0.976 376 Q CA 1.470 57.053 55.803 -0.366 0.000 0.858 376 Q CB -0.278 28.354 28.738 -0.176 0.000 0.907 376 Q HN 0.242 nan 8.270 nan 0.000 0.433 377 Q N -1.047 118.346 119.800 -0.678 0.000 2.163 377 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 377 Q C 1.039 176.277 176.000 -1.270 0.000 0.954 377 Q CA 1.133 56.347 55.803 -0.982 0.000 0.851 377 Q CB 0.381 28.378 28.738 -1.234 0.000 0.928 377 Q HN 0.417 nan 8.270 nan 0.000 0.459 378 F N -1.653 117.747 119.950 -0.917 0.000 2.798 378 F HA 0.300 4.827 4.527 0.000 0.000 0.328 378 F C 1.844 177.061 175.800 -0.972 0.000 1.098 378 F CA -0.051 57.328 58.000 -1.036 0.000 1.172 378 F CB 0.286 38.278 39.000 -1.681 0.000 1.072 378 F HN 0.036 nan 8.300 nan 0.000 0.555 379 G N 1.275 109.369 108.800 -1.177 0.000 2.469 379 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 379 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 379 G C 1.630 176.071 174.900 -0.764 0.000 1.136 379 G CA 0.959 45.020 45.100 -1.732 0.000 0.759 379 G HN 0.311 nan 8.290 nan 0.000 0.562 380 L N 0.164 121.128 121.223 -0.432 0.000 2.141 380 L HA -0.060 4.280 4.340 0.000 0.000 0.209 380 L C 2.919 179.873 176.870 0.140 0.000 1.094 380 L CA 0.298 55.106 54.840 -0.053 0.000 0.763 380 L CB -0.388 41.715 42.059 0.073 0.000 0.908 380 L HN 0.107 nan 8.230 nan 0.000 0.437 381 V N -0.296 119.681 119.914 0.105 0.000 2.379 381 V HA -0.246 3.875 4.120 0.000 0.000 0.245 381 V C 2.320 178.572 176.094 0.263 0.000 1.044 381 V CA 1.262 63.661 62.300 0.165 0.000 1.036 381 V CB -0.335 31.564 31.823 0.126 0.000 0.664 381 V HN 0.287 nan 8.190 nan 0.000 0.453 382 L N 0.291 121.668 121.223 0.257 0.000 2.191 382 L HA -0.131 4.210 4.340 0.000 0.000 0.212 382 L C 2.224 179.258 176.870 0.272 0.000 1.103 382 L CA 1.849 56.920 54.840 0.385 0.000 0.769 382 L CB -0.719 41.602 42.059 0.437 0.000 0.908 382 L HN 0.226 nan 8.230 nan 0.000 0.438 383 K N -0.431 120.098 120.400 0.215 0.000 2.515 383 K HA -0.115 4.205 4.320 0.000 0.000 0.196 383 K C 1.562 178.311 176.600 0.248 0.000 1.038 383 K CA 0.909 57.326 56.287 0.217 0.000 0.967 383 K CB -0.022 32.608 32.500 0.217 0.000 0.780 383 K HN 0.532 nan 8.250 nan 0.000 0.483 384 E N -0.147 120.211 120.200 0.263 0.000 2.347 384 E HA -0.078 4.272 4.350 0.000 0.000 0.196 384 E C 1.997 178.640 176.600 0.072 0.000 1.008 384 E CA 0.511 57.094 56.400 0.306 0.000 0.852 384 E CB 0.069 29.930 29.700 0.269 0.000 0.783 384 E HN 0.389 nan 8.360 nan 0.000 0.505 385 G N 2.422 111.133 108.800 -0.148 0.000 2.404 385 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 385 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 385 G C -0.784 173.844 174.900 -0.454 0.000 1.174 385 G CA 0.318 44.970 45.100 -0.746 0.000 0.780 385 G HN 0.208 nan 8.290 nan 0.000 0.537 386 P HA -0.105 nan 4.420 nan 0.000 0.216 386 P C 2.033 179.182 177.300 -0.253 0.000 1.150 386 P CA 2.121 65.103 63.100 -0.196 0.000 0.843 386 P CB -0.064 31.555 31.700 -0.135 0.000 0.787 387 A N -0.805 121.720 122.820 -0.492 0.000 1.975 387 A HA -0.122 4.199 4.320 0.000 0.000 0.215 387 A C 2.248 179.648 177.584 -0.307 0.000 1.170 387 A CA 1.181 52.730 52.037 -0.813 0.000 0.656 387 A CB -0.932 17.121 19.000 -1.579 0.000 0.821 387 A HN 0.177 nan 8.150 nan 0.000 0.449 388 E N -0.743 119.361 120.200 -0.161 0.000 2.170 388 E HA -0.118 4.232 4.350 0.000 0.000 0.191 388 E C -0.397 176.218 176.600 0.024 0.000 0.981 388 E CA 0.815 57.206 56.400 -0.015 0.000 0.830 388 E CB 0.204 29.962 29.700 0.097 0.000 0.775 388 E HN 0.334 nan 8.360 nan 0.000 0.470 389 D N -0.630 119.746 120.400 -0.040 0.000 2.468 389 D HA 0.020 4.660 4.640 0.000 0.000 0.272 389 D C -0.130 176.204 176.300 0.055 0.000 1.221 389 D CA -0.445 53.581 54.000 0.043 0.000 0.860 389 D CB -0.206 40.630 40.800 0.060 0.000 1.190 389 D HN 0.076 nan 8.370 nan 0.000 0.509 390 F N 2.843 122.790 119.950 -0.005 0.000 2.161 390 F HA -0.143 4.385 4.527 0.000 0.000 0.300 390 F C 2.023 177.836 175.800 0.022 0.000 1.089 390 F CA 1.917 59.922 58.000 0.009 0.000 1.282 390 F CB 0.228 39.240 39.000 0.020 0.000 1.010 390 F HN 0.375 nan 8.300 nan 0.000 0.485 391 A N 0.291 123.251 122.820 0.234 0.000 1.917 391 A HA -0.285 4.035 4.320 0.000 0.000 0.219 391 A C 1.589 179.177 177.584 0.006 0.000 1.182 391 A CA 2.220 54.347 52.037 0.149 0.000 0.633 391 A CB -1.051 18.037 19.000 0.147 0.000 0.819 391 A HN 0.631 nan 8.150 nan 0.000 0.448 392 N N -1.145 117.555 118.700 0.001 0.000 2.273 392 N HA 0.138 4.879 4.740 0.000 0.000 0.231 392 N C 1.214 176.693 175.510 -0.052 0.000 1.134 392 N CA -0.090 52.962 53.050 0.003 0.000 0.856 392 N CB 0.338 38.878 38.487 0.087 0.000 1.068 392 N HN 0.568 nan 8.380 nan 0.000 0.510 393 Q N 1.073 120.772 119.800 -0.169 0.000 2.084 393 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 393 Q C 1.792 177.761 176.000 -0.053 0.000 0.978 393 Q CA 1.381 57.083 55.803 -0.168 0.000 0.844 393 Q CB 0.163 28.704 28.738 -0.328 0.000 0.898 393 Q HN 0.506 nan 8.270 nan 0.000 0.426 394 E N -0.340 119.821 120.200 -0.065 0.000 2.038 394 E HA -0.226 4.124 4.350 0.000 0.000 0.195 394 E C 1.830 178.491 176.600 0.103 0.000 1.000 394 E CA 1.138 57.552 56.400 0.023 0.000 0.803 394 E CB -0.154 29.507 29.700 -0.065 0.000 0.750 394 E HN 0.394 nan 8.360 nan 0.000 0.448 395 A N 0.975 123.829 122.820 0.057 0.000 1.908 395 A HA -0.176 4.144 4.320 0.000 0.000 0.218 395 A C 2.192 179.846 177.584 0.117 0.000 1.181 395 A CA 1.549 53.635 52.037 0.083 0.000 0.627 395 A CB -0.661 18.380 19.000 0.068 0.000 0.818 395 A HN 0.363 nan 8.150 nan 0.000 0.445 396 I N -0.335 120.298 120.570 0.105 0.000 2.202 396 I HA -0.259 3.911 4.170 0.000 0.000 0.242 396 I C 2.999 179.197 176.117 0.135 0.000 1.091 396 I CA 1.026 62.400 61.300 0.124 0.000 1.368 396 I CB -0.413 37.599 38.000 0.020 0.000 1.058 396 I HN 0.346 nan 8.210 nan 0.000 0.410 397 A N 0.846 123.745 122.820 0.133 0.000 1.917 397 A HA -0.266 4.055 4.320 0.000 0.000 0.219 397 A C 2.260 179.893 177.584 0.081 0.000 1.182 397 A CA 1.847 53.969 52.037 0.142 0.000 0.633 397 A CB -0.573 18.593 19.000 0.278 0.000 0.819 397 A HN 0.358 nan 8.150 nan 0.000 0.448 398 K N -0.634 119.869 120.400 0.172 0.000 2.360 398 K HA 0.030 4.351 4.320 0.000 0.000 0.201 398 K C 1.385 177.991 176.600 0.010 0.000 1.046 398 K CA 0.888 57.238 56.287 0.105 0.000 0.945 398 K CB -0.249 32.359 32.500 0.179 0.000 0.750 398 K HN 0.513 nan 8.250 nan 0.000 0.464 399 L N 0.785 122.053 121.223 0.075 0.000 2.446 399 L HA 0.083 4.423 4.340 0.000 0.000 0.219 399 L C 0.657 177.586 176.870 0.099 0.000 1.116 399 L CA -0.111 54.820 54.840 0.152 0.000 0.844 399 L CB -0.057 42.202 42.059 0.334 0.000 0.970 399 L HN 0.076 nan 8.230 nan 0.000 0.457 400 L N 0.853 122.027 121.223 -0.082 0.000 2.452 400 L HA 0.192 4.532 4.340 0.000 0.000 0.267 400 L C 0.113 176.394 176.870 -0.980 0.000 1.188 400 L CA 0.011 54.548 54.840 -0.505 0.000 0.821 400 L CB 0.214 42.112 42.059 -0.269 0.000 1.102 400 L HN 0.122 nan 8.230 nan 0.000 0.470 401 R N 2.414 121.789 120.500 -1.875 0.000 2.686 401 R HA 0.649 4.989 4.340 0.000 0.000 0.283 401 R C -1.387 174.169 176.300 -1.239 0.000 0.978 401 R CA -0.710 54.557 56.100 -1.389 0.000 0.897 401 R CB 2.101 31.497 30.300 -1.506 0.000 1.192 401 R HN 0.338 nan 8.270 nan 0.000 0.457 402 F N -0.305 119.533 119.950 -0.186 0.000 2.599 402 F HA 0.636 5.163 4.527 0.000 0.000 0.311 402 F C 0.366 176.205 175.800 0.065 0.000 1.076 402 F CA -1.113 56.893 58.000 0.009 0.000 0.937 402 F CB 1.844 40.863 39.000 0.032 0.000 1.282 402 F HN 0.545 nan 8.300 nan 0.000 0.460 403 A N 1.183 124.207 122.820 0.340 0.000 2.304 403 A HA 0.750 5.070 4.320 0.000 0.000 0.271 403 A C -0.117 177.658 177.584 0.320 0.000 1.091 403 A CA 0.212 52.422 52.037 0.289 0.000 0.812 403 A CB 0.565 19.745 19.000 0.301 0.000 1.056 403 A HN 0.942 nan 8.150 nan 0.000 0.489 404 S N -1.129 114.744 115.700 0.288 0.000 2.656 404 S HA 0.496 4.967 4.470 0.000 0.000 0.273 404 S C 0.564 175.311 174.600 0.244 0.000 1.168 404 S CA 0.271 58.634 58.200 0.272 0.000 0.817 404 S CB 0.706 64.077 63.200 0.285 0.000 1.146 404 S HN 1.487 nan 8.310 nan 0.000 0.475 405 T N -1.776 112.902 114.554 0.208 0.000 3.113 405 T HA -0.023 4.327 4.350 0.000 0.000 0.263 405 T C 1.440 176.232 174.700 0.153 0.000 1.143 405 T CA 1.282 63.475 62.100 0.155 0.000 1.090 405 T CB -0.932 68.004 68.868 0.114 0.000 0.922 405 T HN 0.776 nan 8.240 nan 0.000 0.521 406 H N 2.382 121.500 119.070 0.080 0.000 2.352 406 H HA -0.059 4.497 4.556 0.000 0.000 0.299 406 H C 0.619 175.973 175.328 0.045 0.000 1.097 406 H CA 1.580 57.653 56.048 0.042 0.000 1.311 406 H CB -0.008 29.771 29.762 0.028 0.000 1.377 406 H HN 0.594 nan 8.280 nan 0.000 0.504 407 T N -1.516 113.028 114.554 -0.016 0.000 2.907 407 T HA 0.099 4.449 4.350 0.000 0.000 0.292 407 T C -0.343 174.384 174.700 0.045 0.000 1.043 407 T CA -1.033 61.027 62.100 -0.067 0.000 1.003 407 T CB 2.280 71.110 68.868 -0.063 0.000 1.084 407 T HN 0.017 nan 8.240 nan 0.000 0.483 408 D N 1.661 122.083 120.400 0.036 0.000 2.541 408 D HA 0.295 4.935 4.640 0.000 0.000 0.231 408 D C -0.526 175.839 176.300 0.109 0.000 1.163 408 D CA 0.542 54.594 54.000 0.088 0.000 1.077 408 D CB -0.490 40.343 40.800 0.056 0.000 1.110 408 D HN 0.640 nan 8.370 nan 0.000 0.499 409 S N 0.371 116.160 115.700 0.148 0.000 2.542 409 S HA 0.214 4.684 4.470 0.000 0.000 0.276 409 S C 0.559 175.140 174.600 -0.033 0.000 1.148 409 S CA -0.440 57.793 58.200 0.055 0.000 0.886 409 S CB 1.058 64.275 63.200 0.030 0.000 1.109 409 S HN 0.126 nan 8.310 nan 0.000 0.458 410 S N 2.527 117.994 115.700 -0.388 0.000 2.593 410 S HA 0.437 4.907 4.470 0.000 0.000 0.217 410 S C 0.818 175.252 174.600 -0.278 0.000 0.966 410 S CA 0.161 57.869 58.200 -0.821 0.000 0.914 410 S CB -0.256 62.102 63.200 -1.404 0.000 0.776 410 S HN 1.209 nan 8.310 nan 0.000 0.523 411 A N 1.578 124.331 122.820 -0.110 0.000 2.477 411 A HA 0.320 4.641 4.320 0.000 0.000 0.246 411 A C 0.348 177.958 177.584 0.043 0.000 1.078 411 A CA -0.369 51.657 52.037 -0.018 0.000 0.770 411 A CB 0.049 19.053 19.000 0.006 0.000 1.011 411 A HN 0.572 nan 8.150 nan 0.000 0.494 412 Q N 1.834 121.681 119.800 0.077 0.000 2.835 412 Q HA 0.181 4.521 4.340 0.000 0.000 0.235 412 Q C 0.623 176.610 176.000 -0.022 0.000 1.313 412 Q CA 0.327 56.178 55.803 0.081 0.000 1.053 412 Q CB 0.098 28.959 28.738 0.206 0.000 1.443 412 Q HN 0.917 nan 8.270 nan 0.000 0.576 413 T N -4.112 110.448 114.554 0.010 0.000 3.010 413 T HA 0.170 4.521 4.350 0.000 0.000 0.257 413 T C 0.592 175.289 174.700 -0.005 0.000 1.020 413 T CA -0.192 61.908 62.100 0.000 0.000 0.938 413 T CB 0.432 69.327 68.868 0.044 0.000 1.049 413 T HN 0.107 nan 8.240 nan 0.000 0.522 414 V N 3.927 123.860 119.914 0.032 0.000 2.406 414 V HA 0.541 4.662 4.120 0.000 0.000 0.272 414 V C 0.657 176.782 176.094 0.052 0.000 1.043 414 V CA -0.797 61.553 62.300 0.084 0.000 0.915 414 V CB 0.887 32.822 31.823 0.187 0.000 0.988 414 V HN 0.664 nan 8.190 nan 0.000 0.466 415 S N 5.083 120.788 115.700 0.009 0.000 2.646 415 S HA 0.503 4.974 4.470 0.000 0.000 0.276 415 S C 0.895 175.502 174.600 0.012 0.000 1.222 415 S CA -0.737 57.442 58.200 -0.035 0.000 1.014 415 S CB 1.171 64.323 63.200 -0.081 0.000 0.991 415 S HN 0.487 nan 8.310 nan 0.000 0.533 416 L N 0.790 121.940 121.223 -0.122 0.000 2.141 416 L HA -0.057 4.283 4.340 0.000 0.000 0.209 416 L C 2.789 179.592 176.870 -0.111 0.000 1.094 416 L CA 1.209 55.857 54.840 -0.320 0.000 0.763 416 L CB -0.553 40.874 42.059 -1.054 0.000 0.908 416 L HN 0.767 nan 8.230 nan 0.000 0.437 417 E N 0.171 120.371 120.200 0.000 0.000 2.077 417 E HA -0.216 4.134 4.350 0.000 0.000 0.193 417 E C 1.663 178.322 176.600 0.098 0.000 0.989 417 E CA 1.285 57.787 56.400 0.170 0.000 0.800 417 E CB -0.155 29.630 29.700 0.143 0.000 0.746 417 E HN 0.498 nan 8.360 nan 0.000 0.452 418 D N 0.321 120.750 120.400 0.049 0.000 2.104 418 D HA -0.185 4.455 4.640 0.000 0.000 0.194 418 D C 1.789 178.100 176.300 0.018 0.000 0.994 418 D CA 1.010 55.020 54.000 0.017 0.000 0.830 418 D CB -0.576 40.229 40.800 0.008 0.000 0.959 418 D HN 0.233 nan 8.370 nan 0.000 0.452 419 Y N 1.250 121.520 120.300 -0.050 0.000 2.097 419 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 419 Y C 2.318 178.195 175.900 -0.038 0.000 1.152 419 Y CA 1.356 59.423 58.100 -0.054 0.000 1.136 419 Y CB -0.215 38.212 38.460 -0.054 0.000 0.975 419 Y HN -0.196 nan 8.280 nan 0.000 0.498 420 V N 0.103 120.175 119.914 0.263 0.000 2.343 420 V HA -0.306 3.814 4.120 0.000 0.000 0.247 420 V C 2.542 178.666 176.094 0.052 0.000 1.051 420 V CA 2.055 64.472 62.300 0.194 0.000 1.036 420 V CB -1.075 30.885 31.823 0.229 0.000 0.654 420 V HN 0.665 nan 8.190 nan 0.000 0.451 421 S N 1.778 117.494 115.700 0.026 0.000 2.469 421 S HA -0.199 4.272 4.470 0.000 0.000 0.238 421 S C 1.638 176.199 174.600 -0.065 0.000 0.998 421 S CA 1.253 59.444 58.200 -0.015 0.000 0.957 421 S CB -0.398 62.795 63.200 -0.012 0.000 0.764 421 S HN 0.839 nan 8.310 nan 0.000 0.514 422 R N -0.235 120.186 120.500 -0.132 0.000 2.613 422 R HA 0.444 4.784 4.340 0.000 0.000 0.361 422 R C -0.172 176.014 176.300 -0.191 0.000 1.072 422 R CA -0.416 55.582 56.100 -0.170 0.000 1.089 422 R CB -0.261 29.895 30.300 -0.240 0.000 1.343 422 R HN 0.324 nan 8.270 nan 0.000 0.571 423 M N 2.381 121.891 119.600 -0.151 0.000 2.248 423 M HA 0.108 4.589 4.480 0.000 0.000 0.345 423 M C 0.126 176.395 176.300 -0.051 0.000 1.243 423 M CA 0.601 55.840 55.300 -0.102 0.000 1.090 423 M CB 0.633 33.227 32.600 -0.010 0.000 1.683 423 M HN -0.060 nan 8.290 nan 0.000 0.450 424 K N 2.223 122.603 120.400 -0.032 0.000 2.258 424 K HA 0.083 4.403 4.320 0.000 0.000 0.264 424 K C 0.115 176.716 176.600 0.001 0.000 1.007 424 K CA -0.276 56.003 56.287 -0.014 0.000 0.941 424 K CB 0.385 32.882 32.500 -0.005 0.000 0.966 424 K HN 0.547 nan 8.250 nan 0.000 0.480 425 E N 0.739 120.939 120.200 -0.001 0.000 2.529 425 E HA -0.093 4.257 4.350 0.000 0.000 0.259 425 E C 0.721 177.328 176.600 0.012 0.000 0.966 425 E CA 1.354 57.756 56.400 0.004 0.000 0.937 425 E CB 0.161 29.861 29.700 0.001 0.000 0.923 425 E HN 0.782 nan 8.360 nan 0.000 0.468 426 G N 3.883 112.692 108.800 0.015 0.000 2.225 426 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 426 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 426 G C 0.368 175.292 174.900 0.040 0.000 0.988 426 G CA 0.572 45.686 45.100 0.022 0.000 0.625 426 G HN 0.595 nan 8.290 nan 0.000 0.527 427 Q N 0.451 120.282 119.800 0.051 0.000 2.288 427 Q HA 0.456 4.796 4.340 0.000 0.000 0.258 427 Q C 0.677 176.714 176.000 0.062 0.000 0.957 427 Q CA -0.221 55.638 55.803 0.093 0.000 0.919 427 Q CB 0.457 29.263 28.738 0.114 0.000 1.185 427 Q HN 0.337 nan 8.270 nan 0.000 0.408 428 E N 2.903 123.133 120.200 0.050 0.000 2.514 428 E HA 0.150 4.500 4.350 0.000 0.000 0.215 428 E C -0.572 175.983 176.600 -0.076 0.000 0.946 428 E CA 0.334 56.730 56.400 -0.006 0.000 1.038 428 E CB 0.887 30.583 29.700 -0.007 0.000 1.069 428 E HN 0.488 nan 8.360 nan 0.000 0.503 429 K N 0.797 121.111 120.400 -0.143 0.000 2.267 429 K HA 0.549 4.869 4.320 0.000 0.000 0.246 429 K C -0.156 176.177 176.600 -0.445 0.000 0.954 429 K CA -0.716 55.343 56.287 -0.380 0.000 0.824 429 K CB 2.314 34.449 32.500 -0.609 0.000 1.167 429 K HN -0.161 nan 8.250 nan 0.000 0.431 430 I N 2.931 123.180 120.570 -0.534 0.000 2.301 430 I HA 0.178 4.348 4.170 0.000 0.000 0.292 430 I C -0.697 175.167 176.117 -0.422 0.000 1.046 430 I CA -0.542 60.404 61.300 -0.591 0.000 1.282 430 I CB 0.132 37.488 38.000 -1.073 0.000 1.409 430 I HN 0.375 nan 8.210 nan 0.000 0.484 431 Y N 6.701 127.004 120.300 0.005 0.000 2.310 431 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 431 Y C -0.027 175.940 175.900 0.111 0.000 1.151 431 Y CA -0.268 57.866 58.100 0.058 0.000 1.195 431 Y CB 0.979 39.484 38.460 0.075 0.000 1.210 431 Y HN 0.482 nan 8.280 nan 0.000 0.483 432 Y N 0.948 121.339 120.300 0.150 0.000 2.625 432 Y HA 0.799 5.349 4.550 0.000 0.000 0.338 432 Y C -1.900 174.044 175.900 0.073 0.000 1.123 432 Y CA -1.941 56.199 58.100 0.066 0.000 1.046 432 Y CB 1.452 39.894 38.460 -0.030 0.000 1.299 432 Y HN 0.534 nan 8.280 nan 0.000 0.464 433 I N 2.295 122.972 120.570 0.177 0.000 2.619 433 I HA 0.544 4.714 4.170 0.000 0.000 0.292 433 I C -1.043 175.213 176.117 0.232 0.000 1.100 433 I CA -0.675 60.692 61.300 0.112 0.000 1.043 433 I CB 2.390 40.431 38.000 0.068 0.000 1.239 433 I HN 0.984 nan 8.210 nan 0.000 0.420 434 T N 3.963 118.646 114.554 0.215 0.000 2.859 434 T HA 0.921 5.271 4.350 0.000 0.000 0.281 434 T C -0.449 174.325 174.700 0.124 0.000 1.005 434 T CA -0.458 61.752 62.100 0.183 0.000 1.025 434 T CB 1.839 70.821 68.868 0.190 0.000 0.977 434 T HN 0.801 nan 8.240 nan 0.000 0.458 435 A N 1.795 124.682 122.820 0.111 0.000 2.583 435 A HA 0.662 4.983 4.320 0.000 0.000 0.289 435 A C 0.218 177.849 177.584 0.078 0.000 1.151 435 A CA -0.795 51.291 52.037 0.083 0.000 0.695 435 A CB 0.867 19.905 19.000 0.063 0.000 1.290 435 A HN 0.737 nan 8.150 nan 0.000 0.419 436 D N 0.416 120.852 120.400 0.060 0.000 2.347 436 D HA 0.105 4.745 4.640 0.000 0.000 0.213 436 D C 0.535 176.869 176.300 0.057 0.000 0.985 436 D CA 1.667 55.697 54.000 0.051 0.000 0.879 436 D CB 0.171 40.993 40.800 0.036 0.000 0.919 436 D HN 0.642 nan 8.370 nan 0.000 0.526 437 S N -1.420 114.322 115.700 0.070 0.000 2.588 437 S HA 0.151 4.621 4.470 0.000 0.000 0.269 437 S C 0.349 175.023 174.600 0.124 0.000 1.157 437 S CA -0.906 57.351 58.200 0.096 0.000 0.824 437 S CB 1.337 64.583 63.200 0.078 0.000 1.126 437 S HN -0.013 nan 8.310 nan 0.000 0.464 438 Y N 1.974 122.308 120.300 0.056 0.000 2.114 438 Y HA -0.092 4.458 4.550 0.000 0.000 0.282 438 Y C 2.507 178.440 175.900 0.055 0.000 1.165 438 Y CA 2.778 60.917 58.100 0.065 0.000 1.148 438 Y CB -0.957 37.542 38.460 0.064 0.000 0.972 438 Y HN 0.920 nan 8.280 nan 0.000 0.504 439 A N 0.633 123.458 122.820 0.009 0.000 1.892 439 A HA -0.204 4.117 4.320 0.000 0.000 0.218 439 A C 2.449 179.965 177.584 -0.114 0.000 1.188 439 A CA 2.378 54.368 52.037 -0.079 0.000 0.631 439 A CB -1.620 17.403 19.000 0.038 0.000 0.822 439 A HN 0.676 nan 8.150 nan 0.000 0.447 440 A N -0.412 122.379 122.820 -0.048 0.000 1.898 440 A HA 0.210 4.530 4.320 0.000 0.000 0.216 440 A C 2.512 180.067 177.584 -0.048 0.000 1.181 440 A CA 2.039 54.058 52.037 -0.031 0.000 0.620 440 A CB -1.014 17.990 19.000 0.007 0.000 0.819 440 A HN 1.044 nan 8.150 nan 0.000 0.442 441 A N 0.156 122.937 122.820 -0.064 0.000 1.845 441 A HA -0.195 4.126 4.320 0.000 0.000 0.215 441 A C 2.165 179.671 177.584 -0.128 0.000 1.195 441 A CA 2.075 54.077 52.037 -0.058 0.000 0.616 441 A CB -0.577 18.411 19.000 -0.021 0.000 0.832 441 A HN 0.546 nan 8.150 nan 0.000 0.443 442 K N 0.292 120.508 120.400 -0.306 0.000 2.103 442 K HA -0.146 4.174 4.320 0.000 0.000 0.207 442 K C 1.688 178.195 176.600 -0.155 0.000 1.048 442 K CA 1.886 57.985 56.287 -0.313 0.000 0.930 442 K CB -0.196 31.940 32.500 -0.607 0.000 0.716 442 K HN 0.581 nan 8.250 nan 0.000 0.444 443 S N -0.067 115.556 115.700 -0.129 0.000 2.605 443 S HA 0.049 4.519 4.470 0.000 0.000 0.217 443 S C 0.507 175.068 174.600 -0.064 0.000 0.958 443 S CA -0.413 57.739 58.200 -0.079 0.000 0.919 443 S CB 0.247 63.407 63.200 -0.066 0.000 0.780 443 S HN 0.235 nan 8.310 nan 0.000 0.507 444 S N 3.472 119.139 115.700 -0.055 0.000 2.549 444 S HA 0.213 4.683 4.470 0.000 0.000 0.283 444 S C -1.074 173.476 174.600 -0.082 0.000 1.320 444 S CA -1.107 57.062 58.200 -0.051 0.000 1.058 444 S CB 0.776 63.988 63.200 0.019 0.000 0.882 444 S HN 0.262 nan 8.310 nan 0.000 0.498 445 P HA -0.027 nan 4.420 nan 0.000 0.233 445 P C 0.397 177.592 177.300 -0.174 0.000 1.167 445 P CA 1.032 64.023 63.100 -0.182 0.000 0.770 445 P CB -0.204 31.355 31.700 -0.235 0.000 0.837 446 H N -0.591 118.459 119.070 -0.033 0.000 2.545 446 H HA 0.089 4.645 4.556 0.000 0.000 0.282 446 H C 1.927 177.225 175.328 -0.051 0.000 1.020 446 H CA 0.303 56.327 56.048 -0.041 0.000 1.243 446 H CB -0.367 29.372 29.762 -0.039 0.000 1.377 446 H HN 0.097 nan 8.280 nan 0.000 0.581 447 L N 0.167 121.417 121.223 0.045 0.000 2.313 447 L HA -0.067 4.273 4.340 0.000 0.000 0.214 447 L C 2.421 179.280 176.870 -0.018 0.000 1.119 447 L CA 0.631 55.475 54.840 0.007 0.000 0.809 447 L CB -0.166 41.893 42.059 0.001 0.000 0.933 447 L HN 0.401 nan 8.230 nan 0.000 0.449 448 E N 0.987 121.172 120.200 -0.024 0.000 2.058 448 E HA -0.284 4.066 4.350 0.000 0.000 0.194 448 E C 2.211 178.791 176.600 -0.035 0.000 0.997 448 E CA 1.383 57.765 56.400 -0.030 0.000 0.801 448 E CB 0.006 29.686 29.700 -0.035 0.000 0.746 448 E HN 0.288 nan 8.360 nan 0.000 0.450 449 L N 1.145 122.345 121.223 -0.037 0.000 1.989 449 L HA -0.187 4.153 4.340 0.000 0.000 0.211 449 L C 2.206 179.026 176.870 -0.083 0.000 1.071 449 L CA 1.702 56.510 54.840 -0.053 0.000 0.749 449 L CB -0.637 41.391 42.059 -0.052 0.000 0.890 449 L HN 0.248 nan 8.230 nan 0.000 0.431 450 L N -0.797 120.359 121.223 -0.111 0.000 2.141 450 L HA -0.155 4.186 4.340 0.000 0.000 0.209 450 L C 2.750 179.573 176.870 -0.078 0.000 1.094 450 L CA 1.115 55.866 54.840 -0.148 0.000 0.763 450 L CB -0.509 41.426 42.059 -0.206 0.000 0.908 450 L HN 0.351 nan 8.230 nan 0.000 0.437 451 R N 0.583 121.054 120.500 -0.048 0.000 2.148 451 R HA -0.164 4.176 4.340 0.000 0.000 0.227 451 R C 2.113 178.396 176.300 -0.028 0.000 1.103 451 R CA 1.208 57.292 56.100 -0.027 0.000 0.983 451 R CB 0.100 30.389 30.300 -0.019 0.000 0.874 451 R HN 0.278 nan 8.270 nan 0.000 0.451 452 K N -0.247 120.132 120.400 -0.035 0.000 2.228 452 K HA -0.092 4.228 4.320 0.000 0.000 0.202 452 K C 1.706 178.287 176.600 -0.031 0.000 1.051 452 K CA 0.824 57.093 56.287 -0.030 0.000 0.960 452 K CB 0.190 32.672 32.500 -0.030 0.000 0.743 452 K HN -0.141 nan 8.250 nan 0.000 0.458 453 K N 0.048 120.422 120.400 -0.044 0.000 2.444 453 K HA 0.024 4.344 4.320 0.000 0.000 0.193 453 K C 0.374 176.955 176.600 -0.031 0.000 1.024 453 K CA 0.685 56.948 56.287 -0.041 0.000 1.077 453 K CB 0.235 32.696 32.500 -0.064 0.000 0.833 453 K HN 0.206 nan 8.250 nan 0.000 0.517 454 G N 1.197 109.981 108.800 -0.026 0.000 2.246 454 G HA2 -0.199 3.761 3.960 0.000 0.000 0.273 454 G HA3 -0.199 3.761 3.960 0.000 0.000 0.273 454 G C -0.269 174.624 174.900 -0.012 0.000 1.055 454 G CA 0.350 45.442 45.100 -0.012 0.000 0.851 454 G HN 0.185 nan 8.290 nan 0.000 0.500 455 I N 0.304 120.859 120.570 -0.025 0.000 2.359 455 I HA 0.358 4.528 4.170 0.000 0.000 0.294 455 I C 0.722 176.852 176.117 0.022 0.000 0.987 455 I CA -1.359 59.932 61.300 -0.015 0.000 1.225 455 I CB 1.490 39.459 38.000 -0.052 0.000 1.366 455 I HN 0.352 nan 8.210 nan 0.000 0.466 456 E N 4.755 124.965 120.200 0.017 0.000 2.392 456 E HA 0.346 4.697 4.350 0.000 0.000 0.264 456 E C -1.315 175.464 176.600 0.298 0.000 1.024 456 E CA -0.229 56.218 56.400 0.078 0.000 0.903 456 E CB 1.023 30.624 29.700 -0.165 0.000 0.963 456 E HN 0.369 nan 8.360 nan 0.000 0.432 457 V N 5.688 125.774 119.914 0.287 0.000 2.577 457 V HA 0.245 4.365 4.120 0.000 0.000 0.303 457 V C -0.149 176.112 176.094 0.278 0.000 1.042 457 V CA -0.812 61.667 62.300 0.299 0.000 0.872 457 V CB 1.470 33.396 31.823 0.171 0.000 0.998 457 V HN 0.642 nan 8.190 nan 0.000 0.423 458 L N 5.215 126.585 121.223 0.246 0.000 2.416 458 L HA 0.380 4.721 4.340 0.000 0.000 0.272 458 L C -0.360 176.616 176.870 0.178 0.000 1.161 458 L CA -0.108 54.824 54.840 0.152 0.000 0.845 458 L CB 0.447 42.434 42.059 -0.121 0.000 1.119 458 L HN 0.453 nan 8.230 nan 0.000 0.464 459 L N 5.234 126.587 121.223 0.217 0.000 2.297 459 L HA 0.323 4.663 4.340 0.000 0.000 0.277 459 L C -0.798 176.231 176.870 0.265 0.000 1.040 459 L CA -0.574 54.399 54.840 0.221 0.000 0.867 459 L CB 0.873 43.076 42.059 0.239 0.000 1.244 459 L HN 0.377 nan 8.230 nan 0.000 0.433 460 L N 2.844 124.205 121.223 0.230 0.000 2.264 460 L HA 0.297 4.637 4.340 0.000 0.000 0.289 460 L C 0.939 177.932 176.870 0.204 0.000 1.044 460 L CA 0.502 55.488 54.840 0.244 0.000 0.807 460 L CB 1.548 43.722 42.059 0.192 0.000 1.192 460 L HN 0.599 nan 8.230 nan 0.000 0.425 461 S N -1.022 114.802 115.700 0.206 0.000 2.847 461 S HA 0.324 4.795 4.470 0.000 0.000 0.254 461 S C 0.096 174.768 174.600 0.121 0.000 1.039 461 S CA -0.670 57.626 58.200 0.160 0.000 1.113 461 S CB 0.082 63.393 63.200 0.185 0.000 1.092 461 S HN 0.473 nan 8.310 nan 0.000 0.620 462 D N 2.729 123.204 120.400 0.125 0.000 2.283 462 D HA 0.210 4.850 4.640 0.000 0.000 0.248 462 D C 1.510 177.849 176.300 0.065 0.000 1.072 462 D CA -0.487 53.559 54.000 0.075 0.000 0.929 462 D CB 1.140 41.986 40.800 0.077 0.000 1.182 462 D HN 0.361 nan 8.370 nan 0.000 0.433 463 R N 1.416 121.925 120.500 0.015 0.000 2.105 463 R HA -0.107 4.234 4.340 0.000 0.000 0.239 463 R C 1.931 178.262 176.300 0.052 0.000 1.135 463 R CA 1.035 57.141 56.100 0.010 0.000 0.967 463 R CB -0.435 29.832 30.300 -0.054 0.000 0.861 463 R HN 0.461 nan 8.270 nan 0.000 0.442 464 I N 1.490 122.100 120.570 0.067 0.000 2.830 464 I HA -0.177 3.993 4.170 0.000 0.000 0.263 464 I C 0.925 177.207 176.117 0.276 0.000 1.230 464 I CA 1.102 62.499 61.300 0.160 0.000 1.480 464 I CB -0.098 37.996 38.000 0.158 0.000 1.095 464 I HN 0.178 nan 8.210 nan 0.000 0.455 465 D N 0.807 121.324 120.400 0.195 0.000 2.123 465 D HA -0.277 4.363 4.640 0.000 0.000 0.196 465 D C 1.898 178.283 176.300 0.142 0.000 0.992 465 D CA 1.408 55.511 54.000 0.171 0.000 0.833 465 D CB -0.119 40.774 40.800 0.155 0.000 0.954 465 D HN 0.504 nan 8.370 nan 0.000 0.455 466 E N -0.498 119.801 120.200 0.165 0.000 2.077 466 E HA -0.192 4.158 4.350 0.000 0.000 0.193 466 E C 2.061 178.771 176.600 0.183 0.000 0.989 466 E CA 0.997 57.487 56.400 0.150 0.000 0.800 466 E CB -0.195 29.594 29.700 0.148 0.000 0.746 466 E HN 0.355 nan 8.360 nan 0.000 0.452 467 W N 0.960 122.299 121.300 0.064 0.000 2.358 467 W HA -0.176 4.484 4.660 0.000 0.000 0.303 467 W C 2.210 178.841 176.519 0.185 0.000 1.208 467 W CA 1.923 59.340 57.345 0.119 0.000 1.274 467 W CB -0.256 29.275 29.460 0.118 0.000 1.138 467 W HN 0.081 nan 8.180 nan 0.000 0.515 468 M N 0.088 119.778 119.600 0.150 0.000 2.159 468 M HA -0.220 4.260 4.480 0.000 0.000 0.263 468 M C 1.439 177.633 176.300 -0.177 0.000 1.063 468 M CA 1.598 56.839 55.300 -0.100 0.000 1.110 468 M CB -0.240 32.405 32.600 0.074 0.000 1.374 468 M HN -0.043 nan 8.290 nan 0.000 0.411 469 M N 0.267 119.747 119.600 -0.200 0.000 2.630 469 M HA -0.043 4.437 4.480 0.000 0.000 0.254 469 M C 1.038 177.168 176.300 -0.283 0.000 1.092 469 M CA 0.807 55.896 55.300 -0.352 0.000 1.087 469 M CB -1.579 30.741 32.600 -0.466 0.000 1.453 469 M HN 0.295 nan 8.290 nan 0.000 0.509 470 N N -0.312 118.206 118.700 -0.302 0.000 2.459 470 N HA -0.084 4.656 4.740 0.000 0.000 0.181 470 N C 1.055 176.125 175.510 -0.734 0.000 1.046 470 N CA 1.096 53.851 53.050 -0.492 0.000 0.904 470 N CB -0.046 38.079 38.487 -0.603 0.000 0.964 470 N HN 0.461 nan 8.380 nan 0.000 0.444 471 Y N -0.447 119.663 120.300 -0.317 0.000 2.589 471 Y HA 0.332 4.883 4.550 0.000 0.000 0.271 471 Y C 0.888 176.671 175.900 -0.195 0.000 1.107 471 Y CA -0.332 57.617 58.100 -0.252 0.000 1.273 471 Y CB 0.788 39.037 38.460 -0.352 0.000 1.266 471 Y HN -0.108 nan 8.280 nan 0.000 0.504 472 L N 2.612 123.748 121.223 -0.144 0.000 2.358 472 L HA 0.181 4.521 4.340 0.000 0.000 0.274 472 L C 0.740 177.440 176.870 -0.284 0.000 1.136 472 L CA 0.188 54.895 54.840 -0.222 0.000 0.970 472 L CB 0.307 42.129 42.059 -0.394 0.000 1.314 472 L HN 0.325 nan 8.230 nan 0.000 0.427 473 T N -0.801 113.754 114.554 0.001 0.000 2.985 473 T HA 0.312 4.662 4.350 0.000 0.000 0.254 473 T C 0.485 175.395 174.700 0.350 0.000 1.021 473 T CA -0.189 61.989 62.100 0.129 0.000 0.957 473 T CB 0.540 69.434 68.868 0.043 0.000 1.047 473 T HN 0.494 nan 8.240 nan 0.000 0.511 474 E N -0.242 120.174 120.200 0.361 0.000 2.413 474 E HA 0.629 4.979 4.350 0.000 0.000 0.277 474 E C -2.247 174.543 176.600 0.316 0.000 0.958 474 E CA -0.975 55.569 56.400 0.241 0.000 0.779 474 E CB 2.658 32.410 29.700 0.086 0.000 1.278 474 E HN 0.211 nan 8.360 nan 0.000 0.456 475 F N 1.639 121.547 119.950 -0.072 0.000 2.588 475 F HA 0.218 4.745 4.527 0.000 0.000 0.318 475 F C -0.801 174.939 175.800 -0.100 0.000 1.155 475 F CA -0.561 57.406 58.000 -0.054 0.000 0.967 475 F CB 1.345 40.323 39.000 -0.038 0.000 1.236 475 F HN 0.505 nan 8.300 nan 0.000 0.455 476 D N 4.593 124.528 120.400 -0.775 0.000 2.689 476 D HA -0.166 4.474 4.640 0.000 0.000 0.237 476 D C 1.121 177.281 176.300 -0.234 0.000 1.148 476 D CA 2.073 55.755 54.000 -0.530 0.000 0.656 476 D CB -1.000 39.487 40.800 -0.521 0.000 1.050 476 D HN 1.543 nan 8.370 nan 0.000 0.426 477 G N -0.119 108.575 108.800 -0.178 0.000 2.166 477 G HA2 -0.382 3.579 3.960 0.000 0.000 0.260 477 G HA3 -0.382 3.579 3.960 0.000 0.000 0.260 477 G C 0.318 175.164 174.900 -0.090 0.000 0.986 477 G CA 0.890 45.927 45.100 -0.104 0.000 0.683 477 G HN 0.590 nan 8.290 nan 0.000 0.527 478 K N 1.135 121.467 120.400 -0.113 0.000 2.265 478 K HA 0.497 4.817 4.320 0.000 0.000 0.267 478 K C -2.544 173.933 176.600 -0.205 0.000 0.994 478 K CA -2.127 54.073 56.287 -0.145 0.000 0.860 478 K CB 2.060 34.470 32.500 -0.150 0.000 1.099 478 K HN 0.011 nan 8.250 nan 0.000 0.448 479 P HA 0.036 nan 4.420 nan 0.000 0.271 479 P C -0.803 176.350 177.300 -0.245 0.000 1.218 479 P CA -0.143 62.887 63.100 -0.116 0.000 0.780 479 P CB 0.407 32.071 31.700 -0.061 0.000 0.901 480 F N 1.308 121.217 119.950 -0.068 0.000 2.389 480 F HA 0.401 4.928 4.527 0.000 0.000 0.337 480 F C 1.044 176.847 175.800 0.004 0.000 1.112 480 F CA 0.584 58.565 58.000 -0.032 0.000 1.192 480 F CB 0.893 39.894 39.000 0.003 0.000 1.185 480 F HN 0.199 nan 8.300 nan 0.000 0.552 481 Q N 2.007 121.876 119.800 0.114 0.000 2.263 481 Q HA 0.265 4.605 4.340 0.000 0.000 0.266 481 Q C -0.706 175.084 176.000 -0.351 0.000 1.002 481 Q CA -0.550 55.206 55.803 -0.078 0.000 0.790 481 Q CB 1.955 30.558 28.738 -0.225 0.000 1.272 481 Q HN 0.567 nan 8.270 nan 0.000 0.435 482 S N 2.336 117.682 115.700 -0.591 0.000 2.549 482 S HA 0.120 4.590 4.470 0.000 0.000 0.283 482 S C 1.162 175.569 174.600 -0.321 0.000 1.320 482 S CA 0.170 57.865 58.200 -0.841 0.000 1.058 482 S CB 0.372 63.258 63.200 -0.523 0.000 0.882 482 S HN 0.784 nan 8.310 nan 0.000 0.498 483 V N 3.452 123.216 119.914 -0.251 0.000 2.970 483 V HA 0.033 4.153 4.120 0.000 0.000 0.260 483 V C 1.637 177.594 176.094 -0.227 0.000 1.100 483 V CA 1.631 63.863 62.300 -0.114 0.000 1.122 483 V CB -0.744 31.046 31.823 -0.055 0.000 0.721 483 V HN 0.748 nan 8.190 nan 0.000 0.483 484 S N -0.552 114.932 115.700 -0.360 0.000 2.527 484 S HA 0.191 4.661 4.470 0.000 0.000 0.222 484 S C 0.880 175.241 174.600 -0.398 0.000 0.985 484 S CA 0.339 58.137 58.200 -0.671 0.000 0.921 484 S CB -0.040 62.856 63.200 -0.506 0.000 0.772 484 S HN 0.573 nan 8.310 nan 0.000 0.529 485 K N 0.000 120.265 120.400 -0.226 0.000 2.780 485 K HA 0.000 4.320 4.320 0.000 0.000 0.191 485 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 485 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 485 K HN 0.000 nan 8.250 nan 0.000 0.543