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 1m2t_1_B DATA FIRST_RESID 249 DATA SEQUENCE AVTCTASEPI VRIVGRNGMT VDVRDDDFHD GNQIQLWPSK SNNDPNQLWT DATA SEQUENCE IKKDGTIRSN GScLTTYGYT AGVYVMIFDc NTAVREATIW QIWGNGTIIN DATA SEQUENCE PRSNLVLAAS SGIKGTTLTV QTLDYTLGQG WLAGNDTAPR ETTIYGFRDL DATA SEQUENCE cMESAGGSVY VETcTAGQEN QRWALYGDGS IRPKQLQSQc LTNGRDSIST DATA SEQUENCE VINIVScSAG SSGQRWVFTN EGAILNLKNG LAMDVAQANP SLQRIIIYPA DATA SEQUENCE TGNPNQMWLP VP 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.594 177.584 0.017 0.000 1.274 249 A CA 0.000 52.044 52.037 0.012 0.000 0.836 249 A CB 0.000 19.006 19.000 0.010 0.000 0.831 250 V N 2.775 122.699 119.914 0.017 0.000 2.450 250 V HA 0.468 4.588 4.120 0.000 0.000 0.281 250 V C 0.525 176.633 176.094 0.022 0.000 1.019 250 V CA 1.164 63.474 62.300 0.018 0.000 1.062 250 V CB -0.377 31.456 31.823 0.016 0.000 0.979 250 V HN 1.179 nan 8.190 nan 0.000 0.477 251 T N 0.984 115.552 114.554 0.023 0.000 2.841 251 T HA 0.602 4.952 4.350 0.000 0.000 0.296 251 T C -0.390 174.325 174.700 0.025 0.000 1.166 251 T CA -0.422 61.694 62.100 0.027 0.000 1.007 251 T CB 1.960 70.847 68.868 0.032 0.000 1.253 251 T HN 0.956 nan 8.240 nan 0.000 0.511 252 C N -0.265 119.051 119.300 0.027 0.000 3.173 252 C HA 0.605 5.065 4.460 0.000 0.000 0.209 252 C C 1.555 176.561 174.990 0.027 0.000 1.229 252 C CA 0.042 59.075 59.018 0.025 0.000 1.109 252 C CB -1.202 26.550 27.740 0.021 0.000 1.833 252 C HN 1.145 nan 8.230 nan 0.000 0.626 253 T N 0.904 115.477 114.554 0.031 0.000 2.735 253 T HA 0.202 4.552 4.350 0.000 0.000 0.256 253 T C 2.011 176.730 174.700 0.032 0.000 1.042 253 T CA 2.700 64.821 62.100 0.034 0.000 1.147 253 T CB -0.366 68.526 68.868 0.041 0.000 0.865 253 T HN 2.294 nan 8.240 nan 0.000 0.421 254 A N -0.039 122.799 122.820 0.031 0.000 3.052 254 A HA -0.146 4.174 4.320 0.000 0.000 0.271 254 A C 0.917 178.519 177.584 0.030 0.000 1.246 254 A CA 1.443 53.497 52.037 0.029 0.000 0.966 254 A CB -2.151 16.863 19.000 0.024 0.000 1.024 254 A HN 0.694 nan 8.150 nan 0.000 0.736 255 S N -1.399 114.322 115.700 0.034 0.000 2.632 255 S HA 0.603 5.073 4.470 0.000 0.000 0.289 255 S C -0.650 173.974 174.600 0.040 0.000 1.115 255 S CA -0.543 57.677 58.200 0.033 0.000 0.889 255 S CB 1.501 64.719 63.200 0.031 0.000 1.116 255 S HN 0.397 nan 8.310 nan 0.000 0.486 256 E N 2.652 122.876 120.200 0.039 0.000 2.346 256 E HA 0.293 4.643 4.350 0.000 0.000 0.239 256 E C -2.482 174.145 176.600 0.046 0.000 0.943 256 E CA -1.637 54.790 56.400 0.046 0.000 0.751 256 E CB 1.138 30.864 29.700 0.044 0.000 1.241 256 E HN 0.326 nan 8.360 nan 0.000 0.423 257 P HA 0.210 nan 4.420 nan 0.000 0.278 257 P C -0.421 176.916 177.300 0.061 0.000 1.238 257 P CA -0.443 62.687 63.100 0.050 0.000 0.794 257 P CB 1.199 32.931 31.700 0.054 0.000 0.955 258 I N 2.292 122.893 120.570 0.052 0.000 2.382 258 I HA 0.548 4.718 4.170 0.000 0.000 0.286 258 I C -0.807 175.349 176.117 0.065 0.000 1.002 258 I CA -0.875 60.459 61.300 0.058 0.000 1.135 258 I CB 1.462 39.477 38.000 0.026 0.000 1.288 258 I HN 0.214 nan 8.210 nan 0.000 0.448 259 V N 3.083 123.061 119.914 0.106 0.000 3.181 259 V HA 0.639 4.759 4.120 0.000 0.000 0.308 259 V C -0.194 176.009 176.094 0.182 0.000 1.214 259 V CA -1.174 61.195 62.300 0.114 0.000 1.053 259 V CB 1.651 33.536 31.823 0.103 0.000 1.069 259 V HN 0.837 nan 8.190 nan 0.000 0.441 260 R N 0.802 121.398 120.500 0.161 0.000 2.707 260 R HA 0.668 5.008 4.340 0.000 0.000 0.270 260 R C -0.863 175.555 176.300 0.197 0.000 1.083 260 R CA -0.310 55.919 56.100 0.216 0.000 1.182 260 R CB 0.684 31.078 30.300 0.158 0.000 1.084 260 R HN 0.696 nan 8.270 nan 0.000 0.528 261 I N 1.514 122.202 120.570 0.197 0.000 2.439 261 I HA 0.251 4.421 4.170 0.000 0.000 0.285 261 I C -0.676 175.559 176.117 0.197 0.000 1.021 261 I CA -0.867 60.498 61.300 0.109 0.000 1.091 261 I CB 1.987 39.912 38.000 -0.124 0.000 1.242 261 I HN 0.189 nan 8.210 nan 0.000 0.439 262 V N 5.187 125.238 119.914 0.228 0.000 2.547 262 V HA 0.846 4.966 4.120 0.000 0.000 0.299 262 V C 0.533 176.790 176.094 0.273 0.000 1.040 262 V CA -0.163 62.275 62.300 0.229 0.000 0.913 262 V CB 1.506 33.401 31.823 0.120 0.000 0.992 262 V HN 0.964 nan 8.190 nan 0.000 0.449 263 G N 2.753 111.649 108.800 0.159 0.000 3.187 263 G HA2 0.396 4.356 3.960 0.000 0.000 0.175 263 G HA3 0.396 4.356 3.960 0.000 0.000 0.175 263 G C -0.392 174.365 174.900 -0.237 0.000 1.112 263 G CA -0.992 43.930 45.100 -0.297 0.000 0.821 263 G HN 0.622 nan 8.290 nan 0.000 0.636 264 R N 0.737 120.995 120.500 -0.403 0.000 2.494 264 R HA -0.006 4.334 4.340 0.000 0.000 0.291 264 R C 0.470 176.739 176.300 -0.051 0.000 0.953 264 R CA 1.421 57.393 56.100 -0.214 0.000 1.098 264 R CB -0.761 29.408 30.300 -0.218 0.000 0.911 264 R HN 0.690 nan 8.270 nan 0.000 0.407 265 N N 2.440 121.139 118.700 -0.002 0.000 2.753 265 N HA -0.237 4.503 4.740 0.000 0.000 0.251 265 N C 0.450 176.113 175.510 0.254 0.000 1.097 265 N CA 0.393 53.476 53.050 0.056 0.000 0.786 265 N CB -0.801 37.681 38.487 -0.008 0.000 1.137 265 N HN 0.992 nan 8.380 nan 0.000 0.566 266 G N -0.701 108.272 108.800 0.289 0.000 2.143 266 G HA2 -0.348 3.612 3.960 0.000 0.000 0.248 266 G HA3 -0.348 3.612 3.960 0.000 0.000 0.248 266 G C 0.079 175.035 174.900 0.094 0.000 0.991 266 G CA 0.708 45.911 45.100 0.172 0.000 0.689 266 G HN 0.375 nan 8.290 nan 0.000 0.522 267 M N 0.768 120.425 119.600 0.095 0.000 2.444 267 M HA 0.537 5.017 4.480 0.000 0.000 0.319 267 M C 1.106 177.515 176.300 0.181 0.000 1.183 267 M CA 0.020 55.383 55.300 0.106 0.000 1.032 267 M CB 1.482 34.133 32.600 0.085 0.000 1.569 267 M HN 0.402 nan 8.290 nan 0.000 0.468 268 T N -1.107 113.576 114.554 0.215 0.000 2.936 268 T HA 0.576 4.926 4.350 0.000 0.000 0.282 268 T C -0.322 174.542 174.700 0.272 0.000 1.003 268 T CA -0.957 61.294 62.100 0.251 0.000 1.005 268 T CB 1.052 70.057 68.868 0.228 0.000 1.097 268 T HN 0.376 nan 8.240 nan 0.000 0.532 269 V N 2.710 122.744 119.914 0.200 0.000 2.455 269 V HA 0.372 4.492 4.120 0.000 0.000 0.273 269 V C 0.110 176.400 176.094 0.327 0.000 1.045 269 V CA -0.109 62.227 62.300 0.060 0.000 0.976 269 V CB 0.545 32.114 31.823 -0.422 0.000 0.993 269 V HN 0.992 nan 8.190 nan 0.000 0.475 270 D N 4.160 124.717 120.400 0.261 0.000 2.863 270 D HA 0.264 4.904 4.640 0.000 0.000 0.245 270 D C -0.901 175.452 176.300 0.089 0.000 1.211 270 D CA -0.393 53.738 54.000 0.219 0.000 0.888 270 D CB 2.589 43.494 40.800 0.175 0.000 1.483 270 D HN 0.263 nan 8.370 nan 0.000 0.533 271 V N 4.840 124.756 119.914 0.004 0.000 2.415 271 V HA 0.186 4.306 4.120 0.000 0.000 0.267 271 V C 1.196 177.098 176.094 -0.320 0.000 1.042 271 V CA -0.377 61.802 62.300 -0.201 0.000 1.000 271 V CB 0.483 31.992 31.823 -0.523 0.000 1.015 271 V HN 0.452 nan 8.190 nan 0.000 0.478 272 R N 4.119 124.456 120.500 -0.272 0.000 2.537 272 R HA -0.056 4.284 4.340 0.000 0.000 0.281 272 R C 0.808 176.917 176.300 -0.318 0.000 0.988 272 R CA 0.695 56.609 56.100 -0.311 0.000 1.077 272 R CB -0.154 30.000 30.300 -0.243 0.000 0.932 272 R HN 0.898 nan 8.270 nan 0.000 0.409 273 D N 2.836 123.027 120.400 -0.350 0.000 2.911 273 D HA -0.215 4.425 4.640 0.000 0.000 0.227 273 D C -0.764 175.414 176.300 -0.203 0.000 1.164 273 D CA 1.777 55.622 54.000 -0.258 0.000 0.782 273 D CB -0.888 39.803 40.800 -0.182 0.000 1.094 273 D HN 0.889 nan 8.370 nan 0.000 0.425 274 D N -0.558 119.695 120.400 -0.245 0.000 2.751 274 D HA -0.234 4.406 4.640 0.000 0.000 0.233 274 D C -0.384 175.805 176.300 -0.185 0.000 1.149 274 D CA 1.316 55.209 54.000 -0.179 0.000 0.682 274 D CB -0.826 39.969 40.800 -0.008 0.000 1.068 274 D HN 0.561 nan 8.370 nan 0.000 0.429 275 D N -0.642 119.545 120.400 -0.355 0.000 2.381 275 D HA 0.242 4.882 4.640 0.000 0.000 0.235 275 D C 0.169 176.223 176.300 -0.410 0.000 1.068 275 D CA -0.633 53.253 54.000 -0.190 0.000 0.832 275 D CB 0.317 41.079 40.800 -0.064 0.000 1.101 275 D HN -0.074 nan 8.370 nan 0.000 0.515 276 F N 2.003 121.916 119.950 -0.062 0.000 2.641 276 F HA 0.112 4.639 4.527 -0.000 0.000 0.302 276 F C 0.821 176.559 175.800 -0.104 0.000 1.098 276 F CA -0.662 57.278 58.000 -0.100 0.000 1.318 276 F CB -0.356 38.591 39.000 -0.088 0.000 1.035 276 F HN 0.430 nan 8.300 nan 0.000 0.551 277 H N -1.428 117.649 119.070 0.011 0.000 3.001 277 H HA 0.055 4.611 4.556 -0.000 0.000 0.334 277 H C -0.159 175.117 175.328 -0.086 0.000 1.034 277 H CA -0.978 55.049 56.048 -0.035 0.000 1.420 277 H CB 0.113 29.851 29.762 -0.040 0.000 1.405 277 H HN -0.053 nan 8.280 nan 0.000 0.593 278 D N 3.151 123.458 120.400 -0.155 0.000 2.581 278 D HA 0.146 4.786 4.640 0.000 0.000 0.238 278 D C 1.484 177.675 176.300 -0.180 0.000 1.145 278 D CA 2.072 55.791 54.000 -0.468 0.000 0.866 278 D CB 0.395 40.633 40.800 -0.937 0.000 1.151 278 D HN 0.990 nan 8.370 nan 0.000 0.500 279 G N 2.423 111.229 108.800 0.011 0.000 2.195 279 G HA2 -0.288 3.672 3.960 0.000 0.000 0.224 279 G HA3 -0.288 3.672 3.960 0.000 0.000 0.224 279 G C 0.568 175.526 174.900 0.096 0.000 0.990 279 G CA -0.017 45.258 45.100 0.292 0.000 0.639 279 G HN 0.616 nan 8.290 nan 0.000 0.514 280 N N 1.169 119.650 118.700 -0.364 0.000 2.479 280 N HA 0.354 5.094 4.740 0.000 0.000 0.257 280 N C 0.613 176.045 175.510 -0.130 0.000 1.232 280 N CA 0.342 53.134 53.050 -0.430 0.000 0.920 280 N CB 0.277 38.297 38.487 -0.777 0.000 1.105 280 N HN 0.562 nan 8.380 nan 0.000 0.444 281 Q N 1.315 121.041 119.800 -0.122 0.000 2.340 281 Q HA 0.271 4.611 4.340 0.000 0.000 0.249 281 Q C -0.166 175.802 176.000 -0.054 0.000 0.957 281 Q CA -0.257 55.506 55.803 -0.067 0.000 0.882 281 Q CB 1.042 29.673 28.738 -0.179 0.000 1.235 281 Q HN 0.505 nan 8.270 nan 0.000 0.439 282 I N 2.180 122.755 120.570 0.008 0.000 2.428 282 I HA 0.183 4.353 4.170 0.000 0.000 0.296 282 I C 0.274 176.389 176.117 -0.003 0.000 0.985 282 I CA -0.091 61.207 61.300 -0.003 0.000 1.260 282 I CB 1.040 39.022 38.000 -0.031 0.000 1.389 282 I HN 0.742 nan 8.210 nan 0.000 0.484 283 Q N 4.199 124.011 119.800 0.021 0.000 2.683 283 Q HA 0.645 4.985 4.340 0.000 0.000 0.302 283 Q C -1.692 174.404 176.000 0.161 0.000 1.042 283 Q CA -1.017 54.833 55.803 0.077 0.000 0.773 283 Q CB 2.227 31.006 28.738 0.068 0.000 1.508 283 Q HN 0.328 nan 8.270 nan 0.000 0.459 284 L N 1.715 123.073 121.223 0.225 0.000 2.265 284 L HA 0.547 4.887 4.340 0.000 0.000 0.288 284 L C -1.503 175.602 176.870 0.391 0.000 1.058 284 L CA 0.193 55.199 54.840 0.276 0.000 0.809 284 L CB 0.781 42.970 42.059 0.217 0.000 1.179 284 L HN 0.685 nan 8.230 nan 0.000 0.429 285 W N 7.153 128.504 121.300 0.086 0.000 3.217 285 W HA 0.355 5.015 4.660 -0.000 0.000 0.323 285 W C -2.584 173.977 176.519 0.071 0.000 1.216 285 W CA -1.844 55.540 57.345 0.065 0.000 1.194 285 W CB 2.371 31.864 29.460 0.055 0.000 1.397 285 W HN 0.319 nan 8.180 nan 0.000 0.537 286 P HA -0.065 nan 4.420 nan 0.000 0.266 286 P C -0.077 177.260 177.300 0.061 0.000 1.195 286 P CA 0.644 63.666 63.100 -0.131 0.000 0.768 286 P CB 0.765 32.292 31.700 -0.289 0.000 0.838 287 S N 2.065 117.815 115.700 0.084 0.000 2.552 287 S HA -0.003 4.467 4.470 0.000 0.000 0.289 287 S C 1.167 175.831 174.600 0.108 0.000 1.304 287 S CA -0.033 58.238 58.200 0.119 0.000 1.063 287 S CB -0.088 63.162 63.200 0.083 0.000 0.848 287 S HN 0.283 nan 8.310 nan 0.000 0.499 288 K N 2.326 122.807 120.400 0.136 0.000 2.365 288 K HA 0.098 4.418 4.320 0.000 0.000 0.197 288 K C 0.489 177.132 176.600 0.072 0.000 1.042 288 K CA 0.510 56.865 56.287 0.113 0.000 0.987 288 K CB -0.001 32.577 32.500 0.129 0.000 0.779 288 K HN 0.726 nan 8.250 nan 0.000 0.484 289 S N 1.793 117.533 115.700 0.065 0.000 3.682 289 S HA -0.156 4.314 4.470 0.000 0.000 0.354 289 S C -0.359 174.265 174.600 0.040 0.000 1.034 289 S CA 1.082 59.310 58.200 0.047 0.000 1.084 289 S CB -1.609 61.611 63.200 0.033 0.000 0.903 289 S HN 0.669 nan 8.310 nan 0.000 0.470 290 N N -0.270 118.456 118.700 0.044 0.000 3.283 290 N HA 0.489 5.229 4.740 0.000 0.000 0.338 290 N C -0.220 175.304 175.510 0.024 0.000 1.517 290 N CA -1.208 51.861 53.050 0.032 0.000 0.733 290 N CB 0.008 38.516 38.487 0.034 0.000 1.797 290 N HN -0.056 nan 8.380 nan 0.000 0.637 291 N N -0.947 117.761 118.700 0.013 0.000 2.268 291 N HA 0.156 4.896 4.740 0.000 0.000 0.204 291 N C -1.220 174.285 175.510 -0.009 0.000 1.124 291 N CA -0.199 52.851 53.050 -0.000 0.000 0.838 291 N CB -0.130 38.353 38.487 -0.007 0.000 0.994 291 N HN 0.427 nan 8.380 nan 0.000 0.489 292 D N 0.688 121.090 120.400 0.005 0.000 2.488 292 D HA -0.027 4.613 4.640 0.000 0.000 0.238 292 D C -1.251 175.040 176.300 -0.016 0.000 1.138 292 D CA -1.126 52.877 54.000 0.005 0.000 0.873 292 D CB 0.856 41.672 40.800 0.027 0.000 1.183 292 D HN 0.175 nan 8.370 nan 0.000 0.458 293 P HA -0.106 nan 4.420 nan 0.000 0.229 293 P C 0.674 177.944 177.300 -0.050 0.000 1.160 293 P CA 0.749 63.791 63.100 -0.097 0.000 0.777 293 P CB -0.037 31.543 31.700 -0.201 0.000 0.814 294 N N -0.404 118.350 118.700 0.091 0.000 2.550 294 N HA -0.109 4.631 4.740 0.000 0.000 0.186 294 N C 1.472 176.928 175.510 -0.090 0.000 1.110 294 N CA 0.311 53.373 53.050 0.020 0.000 0.912 294 N CB -0.374 38.065 38.487 -0.081 0.000 0.968 294 N HN 0.168 nan 8.380 nan 0.000 0.448 295 Q N -0.048 119.716 119.800 -0.059 0.000 2.171 295 Q HA 0.327 4.667 4.340 0.000 0.000 0.218 295 Q C -0.628 175.370 176.000 -0.003 0.000 0.822 295 Q CA -0.124 55.722 55.803 0.072 0.000 0.987 295 Q CB 1.039 29.860 28.738 0.137 0.000 1.144 295 Q HN 0.375 nan 8.270 nan 0.000 0.494 296 L N 0.631 121.688 121.223 -0.276 0.000 2.333 296 L HA 0.473 4.813 4.340 0.000 0.000 0.280 296 L C -1.350 175.221 176.870 -0.499 0.000 1.004 296 L CA -0.645 54.069 54.840 -0.210 0.000 0.820 296 L CB 1.123 43.114 42.059 -0.115 0.000 1.247 296 L HN 0.052 nan 8.230 nan 0.000 0.416 297 W N 1.767 123.072 121.300 0.007 0.000 2.600 297 W HA 0.444 5.104 4.660 0.000 0.000 0.325 297 W C -0.238 176.279 176.519 -0.002 0.000 1.034 297 W CA -0.529 56.812 57.345 -0.008 0.000 1.226 297 W CB 2.120 31.551 29.460 -0.048 0.000 1.379 297 W HN 0.247 nan 8.180 nan 0.000 0.466 298 T N 5.214 119.876 114.554 0.179 0.000 2.749 298 T HA 0.264 4.614 4.350 0.000 0.000 0.295 298 T C 0.128 174.914 174.700 0.144 0.000 0.936 298 T CA -0.493 61.679 62.100 0.121 0.000 1.060 298 T CB 0.312 69.219 68.868 0.065 0.000 0.904 298 T HN 0.055 nan 8.240 nan 0.000 0.500 299 I N 4.879 125.520 120.570 0.118 0.000 2.311 299 I HA 0.193 4.363 4.170 0.000 0.000 0.297 299 I C 0.782 176.954 176.117 0.092 0.000 1.131 299 I CA -0.580 60.784 61.300 0.105 0.000 1.289 299 I CB -0.693 37.361 38.000 0.090 0.000 1.446 299 I HN 0.327 nan 8.210 nan 0.000 0.524 300 K N 5.493 125.952 120.400 0.099 0.000 2.154 300 K HA 0.250 4.570 4.320 0.000 0.000 0.264 300 K C 1.063 177.710 176.600 0.078 0.000 1.008 300 K CA -0.496 55.842 56.287 0.084 0.000 0.937 300 K CB 1.515 34.069 32.500 0.089 0.000 1.002 300 K HN 0.345 nan 8.250 nan 0.000 0.469 301 K N 0.884 121.322 120.400 0.063 0.000 2.211 301 K HA -0.137 4.183 4.320 0.000 0.000 0.203 301 K C 0.844 177.478 176.600 0.057 0.000 1.050 301 K CA 1.498 57.819 56.287 0.057 0.000 0.945 301 K CB 0.082 32.610 32.500 0.046 0.000 0.732 301 K HN 0.567 nan 8.250 nan 0.000 0.451 302 D N -0.536 119.899 120.400 0.059 0.000 2.336 302 D HA -0.008 4.632 4.640 0.000 0.000 0.229 302 D C 1.084 177.422 176.300 0.063 0.000 1.061 302 D CA 0.796 54.828 54.000 0.054 0.000 0.875 302 D CB 0.147 40.977 40.800 0.049 0.000 0.904 302 D HN 0.270 nan 8.370 nan 0.000 0.525 303 G N -0.117 108.733 108.800 0.083 0.000 2.195 303 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 303 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 303 G C 0.510 175.501 174.900 0.151 0.000 0.984 303 G CA 0.425 45.586 45.100 0.101 0.000 0.633 303 G HN 0.795 nan 8.290 nan 0.000 0.525 304 T N -0.865 113.778 114.554 0.148 0.000 2.899 304 T HA 0.714 5.064 4.350 0.000 0.000 0.284 304 T C 0.183 175.009 174.700 0.210 0.000 1.004 304 T CA -0.513 61.711 62.100 0.207 0.000 1.043 304 T CB 2.098 71.066 68.868 0.167 0.000 1.013 304 T HN 0.586 nan 8.240 nan 0.000 0.518 305 I N 1.920 122.635 120.570 0.242 0.000 2.466 305 I HA 0.358 4.528 4.170 0.000 0.000 0.279 305 I C 0.163 176.511 176.117 0.384 0.000 1.033 305 I CA -0.776 60.647 61.300 0.205 0.000 1.123 305 I CB 1.215 39.197 38.000 -0.031 0.000 1.237 305 I HN 0.520 nan 8.210 nan 0.000 0.460 306 R N 3.410 124.121 120.500 0.352 0.000 2.460 306 R HA 0.584 4.924 4.340 0.000 0.000 0.303 306 R C -0.468 175.867 176.300 0.057 0.000 0.968 306 R CA -0.644 55.612 56.100 0.260 0.000 0.889 306 R CB 2.402 32.778 30.300 0.126 0.000 1.123 306 R HN 0.454 nan 8.270 nan 0.000 0.455 307 S N 1.956 117.544 115.700 -0.187 0.000 2.596 307 S HA 0.151 4.621 4.470 0.000 0.000 0.318 307 S C -0.033 174.400 174.600 -0.278 0.000 1.097 307 S CA -0.497 57.368 58.200 -0.558 0.000 1.080 307 S CB 0.440 62.855 63.200 -1.309 0.000 0.991 307 S HN 0.788 nan 8.310 nan 0.000 0.471 308 N N 3.331 121.804 118.700 -0.377 0.000 2.721 308 N HA -0.197 4.543 4.740 0.000 0.000 0.249 308 N C 0.838 176.147 175.510 -0.335 0.000 1.072 308 N CA 2.126 54.877 53.050 -0.499 0.000 0.710 308 N CB -1.265 36.508 38.487 -1.190 0.000 0.993 308 N HN 1.502 nan 8.380 nan 0.000 0.547 309 G N -3.301 105.393 108.800 -0.175 0.000 2.225 309 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 309 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 309 G C 0.300 175.191 174.900 -0.016 0.000 0.988 309 G CA 0.537 45.585 45.100 -0.086 0.000 0.625 309 G HN 0.666 nan 8.290 nan 0.000 0.527 310 S N -0.819 114.887 115.700 0.010 0.000 2.713 310 S HA 0.674 5.144 4.470 0.000 0.000 0.283 310 S C 0.272 174.989 174.600 0.195 0.000 1.161 310 S CA -0.105 58.164 58.200 0.115 0.000 0.999 310 S CB 1.834 65.135 63.200 0.169 0.000 1.039 310 S HN 0.591 nan 8.310 nan 0.000 0.548 311 c N 1.699 120.450 118.600 0.252 0.000 2.391 311 c HA 0.531 5.101 4.570 0.000 0.000 0.339 311 c C 0.147 174.454 174.090 0.361 0.000 1.205 311 c CA -0.750 55.759 56.329 0.300 0.000 1.937 311 c CB 0.468 43.133 42.510 0.259 0.000 2.341 311 c HN 0.785 nan 8.230 nan 0.000 0.516 312 L N 3.523 124.967 121.223 0.368 0.000 2.433 312 L HA 0.341 4.681 4.340 0.000 0.000 0.275 312 L C 0.070 177.171 176.870 0.384 0.000 1.128 312 L CA 1.503 56.459 54.840 0.193 0.000 0.875 312 L CB 0.141 42.011 42.059 -0.314 0.000 1.171 312 L HN 0.814 nan 8.230 nan 0.000 0.463 313 T N 2.978 117.723 114.554 0.318 0.000 2.881 313 T HA 0.242 4.592 4.350 0.000 0.000 0.290 313 T C -0.287 174.539 174.700 0.210 0.000 1.000 313 T CA -0.497 61.768 62.100 0.276 0.000 0.978 313 T CB 1.463 70.431 68.868 0.168 0.000 0.997 313 T HN 0.613 nan 8.240 nan 0.000 0.443 314 T N 1.544 116.168 114.554 0.116 0.000 2.897 314 T HA 0.199 4.549 4.350 0.000 0.000 0.294 314 T C 0.855 175.413 174.700 -0.237 0.000 1.004 314 T CA -0.264 61.811 62.100 -0.041 0.000 1.106 314 T CB 0.209 68.971 68.868 -0.176 0.000 0.949 314 T HN 0.625 nan 8.240 nan 0.000 0.520 315 Y N 4.250 124.310 120.300 -0.399 0.000 2.293 315 Y HA 0.262 4.812 4.550 0.000 0.000 0.291 315 Y C 1.155 176.745 175.900 -0.517 0.000 1.137 315 Y CA 1.734 59.518 58.100 -0.526 0.000 1.202 315 Y CB -0.152 37.767 38.460 -0.902 0.000 0.990 315 Y HN 0.836 nan 8.280 nan 0.000 0.537 316 G N -2.644 105.819 108.800 -0.562 0.000 2.588 316 G HA2 0.202 4.162 3.960 0.000 0.000 0.281 316 G HA3 0.202 4.162 3.960 0.000 0.000 0.281 316 G C -1.549 172.737 174.900 -1.024 0.000 1.223 316 G CA -0.423 44.156 45.100 -0.868 0.000 0.871 316 G HN 0.007 nan 8.290 nan 0.000 0.492 317 Y N 0.369 120.621 120.300 -0.080 0.000 2.721 317 Y HA 0.535 5.085 4.550 0.000 0.000 0.251 317 Y C 0.491 176.364 175.900 -0.046 0.000 1.136 317 Y CA -0.522 57.530 58.100 -0.080 0.000 1.142 317 Y CB 1.213 39.616 38.460 -0.095 0.000 1.212 317 Y HN 0.312 nan 8.280 nan 0.000 0.565 318 T N 0.869 115.432 114.554 0.014 0.000 2.893 318 T HA 0.689 5.039 4.350 0.000 0.000 0.293 318 T C 0.009 174.715 174.700 0.010 0.000 1.027 318 T CA -0.796 61.321 62.100 0.028 0.000 0.988 318 T CB 1.661 70.551 68.868 0.037 0.000 1.043 318 T HN 0.261 nan 8.240 nan 0.000 0.461 319 A N 1.206 124.035 122.820 0.014 0.000 2.540 319 A HA 0.512 4.832 4.320 0.000 0.000 0.239 319 A C 1.544 179.139 177.584 0.018 0.000 1.061 319 A CA 0.728 52.772 52.037 0.013 0.000 0.758 319 A CB -0.880 18.126 19.000 0.010 0.000 0.991 319 A HN 1.795 nan 8.150 nan 0.000 0.502 320 G N 0.556 109.370 108.800 0.023 0.000 2.194 320 G HA2 -0.078 3.882 3.960 0.000 0.000 0.236 320 G HA3 -0.078 3.882 3.960 0.000 0.000 0.236 320 G C 0.497 175.422 174.900 0.041 0.000 0.987 320 G CA 0.469 45.588 45.100 0.033 0.000 0.635 320 G HN 2.262 nan 8.290 nan 0.000 0.520 321 V N -0.347 119.582 119.914 0.025 0.000 3.003 321 V HA 0.732 4.852 4.120 0.000 0.000 0.305 321 V C 0.696 176.808 176.094 0.030 0.000 1.078 321 V CA -0.829 61.474 62.300 0.005 0.000 1.083 321 V CB 0.501 32.318 31.823 -0.010 0.000 1.039 321 V HN 1.115 nan 8.190 nan 0.000 0.481 322 Y N 1.738 122.024 120.300 -0.024 0.000 2.326 322 Y HA 0.784 5.334 4.550 0.000 0.000 0.324 322 Y C -0.072 175.860 175.900 0.052 0.000 1.291 322 Y CA -1.420 56.676 58.100 -0.008 0.000 1.348 322 Y CB 0.600 39.025 38.460 -0.058 0.000 1.294 322 Y HN 0.489 nan 8.280 nan 0.000 0.525 323 V N 4.735 124.780 119.914 0.220 0.000 2.532 323 V HA 0.476 4.596 4.120 0.000 0.000 0.295 323 V C 0.245 176.484 176.094 0.242 0.000 1.041 323 V CA -0.756 61.633 62.300 0.149 0.000 0.926 323 V CB 1.122 32.961 31.823 0.027 0.000 0.992 323 V HN 0.978 nan 8.190 nan 0.000 0.457 324 M N 3.531 123.262 119.600 0.219 0.000 2.716 324 M HA 0.737 5.217 4.480 0.000 0.000 0.278 324 M C -1.667 174.767 176.300 0.223 0.000 1.281 324 M CA -0.854 54.598 55.300 0.253 0.000 0.814 324 M CB 2.176 35.015 32.600 0.398 0.000 1.719 324 M HN 0.415 nan 8.290 nan 0.000 0.457 325 I N 1.385 122.066 120.570 0.184 0.000 2.385 325 I HA 0.675 4.845 4.170 0.000 0.000 0.294 325 I C -1.869 174.402 176.117 0.257 0.000 0.988 325 I CA -0.266 61.157 61.300 0.204 0.000 1.265 325 I CB 1.006 39.053 38.000 0.079 0.000 1.388 325 I HN 0.644 nan 8.210 nan 0.000 0.480 326 F N 5.428 125.454 119.950 0.126 0.000 2.641 326 F HA 0.257 4.784 4.527 0.000 0.000 0.308 326 F C -0.445 175.416 175.800 0.102 0.000 1.105 326 F CA -0.950 57.111 58.000 0.102 0.000 0.964 326 F CB 1.228 40.281 39.000 0.088 0.000 1.294 326 F HN 0.444 nan 8.300 nan 0.000 0.442 327 D N 2.595 123.074 120.400 0.131 0.000 2.531 327 D HA -0.054 4.586 4.640 0.000 0.000 0.239 327 D C 0.905 177.371 176.300 0.277 0.000 1.144 327 D CA 0.390 54.485 54.000 0.158 0.000 0.869 327 D CB 1.117 41.957 40.800 0.067 0.000 1.160 327 D HN 0.646 nan 8.370 nan 0.000 0.484 328 c N 3.732 122.440 118.600 0.181 0.000 2.432 328 c HA -0.053 4.517 4.570 0.000 0.000 0.280 328 c C 2.052 176.216 174.090 0.123 0.000 1.353 328 c CA -0.044 56.379 56.329 0.156 0.000 1.766 328 c CB -0.826 41.753 42.510 0.116 0.000 1.924 328 c HN 0.637 nan 8.230 nan 0.000 0.509 329 N N 0.582 119.349 118.700 0.112 0.000 2.424 329 N HA -0.046 4.694 4.740 0.000 0.000 0.178 329 N C 1.652 177.221 175.510 0.099 0.000 1.060 329 N CA 1.613 54.714 53.050 0.085 0.000 0.901 329 N CB -0.228 38.297 38.487 0.063 0.000 0.979 329 N HN 0.745 nan 8.380 nan 0.000 0.451 330 T N -3.325 111.325 114.554 0.161 0.000 2.959 330 T HA 0.445 4.795 4.350 0.000 0.000 0.254 330 T C 0.842 175.634 174.700 0.152 0.000 1.003 330 T CA -0.296 61.908 62.100 0.173 0.000 0.950 330 T CB 0.273 69.275 68.868 0.224 0.000 1.090 330 T HN 0.080 nan 8.240 nan 0.000 0.503 331 A N 1.872 124.782 122.820 0.150 0.000 2.448 331 A HA 0.545 4.865 4.320 0.000 0.000 0.239 331 A C 0.517 178.035 177.584 -0.110 0.000 1.080 331 A CA -0.422 51.527 52.037 -0.147 0.000 0.779 331 A CB -0.048 18.893 19.000 -0.097 0.000 1.026 331 A HN 0.372 nan 8.150 nan 0.000 0.499 332 V N 3.126 122.935 119.914 -0.175 0.000 2.509 332 V HA -0.056 4.064 4.120 0.000 0.000 0.297 332 V C 1.899 177.955 176.094 -0.064 0.000 1.014 332 V CA 0.842 63.085 62.300 -0.095 0.000 1.127 332 V CB -0.089 31.688 31.823 -0.076 0.000 0.925 332 V HN 1.070 nan 8.190 nan 0.000 0.480 333 R N 4.782 125.257 120.500 -0.041 0.000 2.113 333 R HA -0.199 4.141 4.340 0.000 0.000 0.244 333 R C 1.806 178.075 176.300 -0.052 0.000 1.142 333 R CA 2.236 58.318 56.100 -0.031 0.000 0.953 333 R CB -0.278 30.007 30.300 -0.026 0.000 0.860 333 R HN 0.788 nan 8.270 nan 0.000 0.438 334 E N -0.417 119.746 120.200 -0.061 0.000 2.209 334 E HA -0.099 4.251 4.350 0.000 0.000 0.196 334 E C 1.686 178.227 176.600 -0.098 0.000 0.993 334 E CA 1.431 57.784 56.400 -0.079 0.000 0.819 334 E CB -0.219 29.431 29.700 -0.083 0.000 0.745 334 E HN 0.517 nan 8.360 nan 0.000 0.477 335 A N 0.332 123.115 122.820 -0.062 0.000 2.167 335 A HA -0.063 4.257 4.320 0.000 0.000 0.214 335 A C 2.070 179.534 177.584 -0.199 0.000 1.151 335 A CA 1.489 53.434 52.037 -0.153 0.000 0.735 335 A CB -0.490 18.411 19.000 -0.166 0.000 0.802 335 A HN 0.329 nan 8.150 nan 0.000 0.467 336 T N -3.028 111.451 114.554 -0.125 0.000 3.069 336 T HA 0.368 4.718 4.350 0.000 0.000 0.252 336 T C 0.271 174.923 174.700 -0.081 0.000 1.053 336 T CA -0.311 61.797 62.100 0.014 0.000 0.964 336 T CB -0.235 68.691 68.868 0.096 0.000 1.005 336 T HN 0.062 nan 8.240 nan 0.000 0.532 337 I N 1.983 122.356 120.570 -0.329 0.000 2.365 337 I HA 0.492 4.662 4.170 0.000 0.000 0.291 337 I C -0.757 174.986 176.117 -0.623 0.000 1.004 337 I CA -1.568 59.562 61.300 -0.283 0.000 1.311 337 I CB 0.373 38.268 38.000 -0.174 0.000 1.401 337 I HN 0.341 nan 8.210 nan 0.000 0.491 338 W N 4.371 125.649 121.300 -0.036 0.000 2.950 338 W HA 0.559 5.219 4.660 0.000 0.000 0.340 338 W C -0.590 175.908 176.519 -0.034 0.000 1.139 338 W CA -0.539 56.763 57.345 -0.072 0.000 1.188 338 W CB 1.240 30.625 29.460 -0.125 0.000 1.426 338 W HN 0.311 nan 8.180 nan 0.000 0.531 339 Q N 2.175 122.081 119.800 0.176 0.000 2.330 339 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 339 Q C -0.847 175.214 176.000 0.102 0.000 1.022 339 Q CA -0.809 55.095 55.803 0.170 0.000 0.796 339 Q CB 2.480 31.369 28.738 0.252 0.000 1.271 339 Q HN 0.363 nan 8.270 nan 0.000 0.450 340 I N 2.475 123.144 120.570 0.164 0.000 2.315 340 I HA 0.272 4.442 4.170 0.000 0.000 0.291 340 I C -0.565 175.755 176.117 0.339 0.000 1.006 340 I CA -0.578 60.805 61.300 0.138 0.000 1.265 340 I CB 0.499 38.566 38.000 0.112 0.000 1.387 340 I HN 0.394 nan 8.210 nan 0.000 0.475 341 W N 3.968 125.334 121.300 0.110 0.000 2.332 341 W HA 0.373 5.033 4.660 -0.000 0.000 0.351 341 W C 1.421 178.002 176.519 0.102 0.000 1.195 341 W CA -1.149 56.257 57.345 0.102 0.000 1.334 341 W CB 0.488 30.013 29.460 0.108 0.000 1.206 341 W HN 0.575 nan 8.180 nan 0.000 0.637 342 G N 0.898 109.886 108.800 0.314 0.000 2.484 342 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 342 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 342 G C 0.679 175.707 174.900 0.213 0.000 1.130 342 G CA 0.587 45.813 45.100 0.209 0.000 0.784 342 G HN 0.481 nan 8.290 nan 0.000 0.543 343 N N -0.663 118.193 118.700 0.260 0.000 2.320 343 N HA 0.360 5.100 4.740 0.000 0.000 0.237 343 N C 1.219 176.881 175.510 0.254 0.000 1.129 343 N CA 0.227 53.418 53.050 0.235 0.000 0.854 343 N CB 0.394 39.010 38.487 0.214 0.000 1.083 343 N HN 0.277 nan 8.380 nan 0.000 0.504 344 G N -1.284 107.673 108.800 0.262 0.000 2.232 344 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 344 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 344 G C 0.113 175.145 174.900 0.220 0.000 0.996 344 G CA 0.122 45.348 45.100 0.209 0.000 0.626 344 G HN 0.428 nan 8.290 nan 0.000 0.509 345 T N 1.695 116.371 114.554 0.204 0.000 2.901 345 T HA 0.552 4.902 4.350 0.000 0.000 0.301 345 T C 0.440 175.048 174.700 -0.152 0.000 1.012 345 T CA 0.431 62.544 62.100 0.022 0.000 1.135 345 T CB 1.041 69.846 68.868 -0.105 0.000 0.936 345 T HN 0.325 nan 8.240 nan 0.000 0.539 346 I N 4.030 124.546 120.570 -0.090 0.000 2.362 346 I HA 0.528 4.698 4.170 0.000 0.000 0.289 346 I C -0.262 175.775 176.117 -0.135 0.000 0.994 346 I CA -0.714 60.481 61.300 -0.176 0.000 1.158 346 I CB 1.492 39.343 38.000 -0.248 0.000 1.315 346 I HN 0.511 nan 8.210 nan 0.000 0.451 347 I N 5.654 126.117 120.570 -0.178 0.000 2.646 347 I HA 0.403 4.573 4.170 0.000 0.000 0.299 347 I C -0.759 175.339 176.117 -0.031 0.000 1.036 347 I CA -0.574 60.642 61.300 -0.139 0.000 1.074 347 I CB 2.083 39.837 38.000 -0.410 0.000 1.258 347 I HN 0.550 nan 8.210 nan 0.000 0.430 348 N N 7.264 125.836 118.700 -0.212 0.000 2.485 348 N HA 0.441 5.181 4.740 0.000 0.000 0.243 348 N C -2.262 173.083 175.510 -0.276 0.000 0.987 348 N CA -1.957 50.751 53.050 -0.569 0.000 0.940 348 N CB 1.694 39.659 38.487 -0.870 0.000 1.122 348 N HN 0.257 nan 8.380 nan 0.000 0.509 349 P HA -0.150 nan 4.420 nan 0.000 0.215 349 P C 1.163 178.415 177.300 -0.080 0.000 1.157 349 P CA 1.005 64.054 63.100 -0.086 0.000 0.868 349 P CB 0.247 31.913 31.700 -0.057 0.000 0.788 350 R N 0.407 120.844 120.500 -0.105 0.000 2.091 350 R HA -0.119 4.221 4.340 0.000 0.000 0.238 350 R C 2.228 178.506 176.300 -0.036 0.000 1.136 350 R CA 2.533 58.582 56.100 -0.085 0.000 0.959 350 R CB -1.350 28.890 30.300 -0.100 0.000 0.856 350 R HN 0.234 nan 8.270 nan 0.000 0.437 351 S N -0.933 114.790 115.700 0.040 0.000 2.446 351 S HA -0.016 4.454 4.470 0.000 0.000 0.225 351 S C 0.843 175.449 174.600 0.012 0.000 1.016 351 S CA 0.592 58.846 58.200 0.090 0.000 0.943 351 S CB -0.335 62.925 63.200 0.101 0.000 0.786 351 S HN 0.628 nan 8.310 nan 0.000 0.508 352 N N 0.304 118.990 118.700 -0.023 0.000 2.776 352 N HA -0.120 4.620 4.740 0.000 0.000 0.250 352 N C -0.991 174.506 175.510 -0.021 0.000 1.112 352 N CA 0.399 53.441 53.050 -0.013 0.000 0.733 352 N CB -1.137 37.356 38.487 0.010 0.000 1.097 352 N HN 0.480 nan 8.380 nan 0.000 0.558 353 L N 0.423 121.623 121.223 -0.038 0.000 2.332 353 L HA 0.761 5.101 4.340 0.000 0.000 0.269 353 L C 0.610 177.468 176.870 -0.019 0.000 1.016 353 L CA -1.037 53.788 54.840 -0.026 0.000 0.809 353 L CB 1.719 43.771 42.059 -0.012 0.000 1.280 353 L HN -0.071 nan 8.230 nan 0.000 0.447 354 V N -0.288 119.628 119.914 0.003 0.000 2.960 354 V HA 0.513 4.633 4.120 0.000 0.000 0.315 354 V C -0.478 175.688 176.094 0.120 0.000 1.087 354 V CA -1.104 61.218 62.300 0.036 0.000 0.982 354 V CB 1.937 33.716 31.823 -0.073 0.000 1.039 354 V HN 0.564 nan 8.190 nan 0.000 0.437 355 L N 3.426 124.727 121.223 0.130 0.000 2.513 355 L HA 0.670 5.010 4.340 0.000 0.000 0.272 355 L C 0.291 177.327 176.870 0.275 0.000 1.187 355 L CA 1.232 56.075 54.840 0.005 0.000 0.895 355 L CB -0.054 41.696 42.059 -0.514 0.000 1.147 355 L HN 1.292 nan 8.230 nan 0.000 0.483 356 A N 4.442 127.414 122.820 0.253 0.000 2.539 356 A HA 0.884 5.204 4.320 0.000 0.000 0.296 356 A C -1.118 176.637 177.584 0.285 0.000 1.073 356 A CA -0.222 51.994 52.037 0.299 0.000 0.700 356 A CB 1.447 20.524 19.000 0.129 0.000 1.296 356 A HN 1.092 nan 8.150 nan 0.000 0.405 357 A N 1.080 124.032 122.820 0.220 0.000 2.316 357 A HA 0.555 4.875 4.320 0.000 0.000 0.324 357 A C 1.021 178.635 177.584 0.051 0.000 1.375 357 A CA 0.215 52.335 52.037 0.138 0.000 0.882 357 A CB -0.020 19.043 19.000 0.105 0.000 1.152 357 A HN 1.884 nan 8.150 nan 0.000 0.512 358 S N 1.404 117.136 115.700 0.053 0.000 2.481 358 S HA 0.060 4.530 4.470 0.000 0.000 0.231 358 S C 0.828 175.435 174.600 0.012 0.000 0.996 358 S CA 1.085 59.301 58.200 0.027 0.000 0.942 358 S CB -0.097 63.121 63.200 0.031 0.000 0.768 358 S HN 0.536 nan 8.310 nan 0.000 0.520 359 S N -0.827 114.883 115.700 0.017 0.000 2.632 359 S HA 0.693 5.163 4.470 0.000 0.000 0.289 359 S C 0.494 175.097 174.600 0.004 0.000 1.115 359 S CA -0.472 57.732 58.200 0.007 0.000 0.889 359 S CB 1.812 65.022 63.200 0.015 0.000 1.116 359 S HN 0.377 nan 8.310 nan 0.000 0.486 360 G N 0.835 109.630 108.800 -0.009 0.000 3.393 360 G HA2 0.300 4.260 3.960 0.000 0.000 0.255 360 G HA3 0.300 4.260 3.960 0.000 0.000 0.255 360 G C 0.315 175.211 174.900 -0.006 0.000 1.097 360 G CA -0.270 44.820 45.100 -0.017 0.000 0.780 360 G HN 0.663 nan 8.290 nan 0.000 0.540 361 I N -1.411 119.163 120.570 0.007 0.000 2.499 361 I HA 0.566 4.736 4.170 0.000 0.000 0.296 361 I C 0.309 176.440 176.117 0.024 0.000 0.992 361 I CA -1.270 60.031 61.300 0.002 0.000 1.297 361 I CB 1.303 39.304 38.000 0.002 0.000 1.410 361 I HN 0.030 nan 8.210 nan 0.000 0.507 362 K N 3.790 124.179 120.400 -0.019 0.000 2.485 362 K HA 0.326 4.646 4.320 0.000 0.000 0.277 362 K C 0.771 177.479 176.600 0.180 0.000 0.990 362 K CA 0.346 56.628 56.287 -0.009 0.000 0.994 362 K CB 0.358 32.657 32.500 -0.336 0.000 0.906 362 K HN 1.160 nan 8.250 nan 0.000 0.488 363 G N 1.624 110.675 108.800 0.418 0.000 2.176 363 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 363 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 363 G C 0.050 175.061 174.900 0.184 0.000 0.979 363 G CA 0.272 45.605 45.100 0.389 0.000 0.641 363 G HN 0.756 nan 8.290 nan 0.000 0.530 364 T N 2.549 117.193 114.554 0.150 0.000 2.867 364 T HA 0.415 4.765 4.350 0.000 0.000 0.297 364 T C 0.794 175.550 174.700 0.093 0.000 0.989 364 T CA 1.054 63.213 62.100 0.098 0.000 1.159 364 T CB 0.865 69.786 68.868 0.088 0.000 0.928 364 T HN 0.272 nan 8.240 nan 0.000 0.538 365 T N 5.216 119.802 114.554 0.054 0.000 2.851 365 T HA 0.280 4.630 4.350 0.000 0.000 0.298 365 T C 0.664 175.404 174.700 0.067 0.000 0.977 365 T CA -0.505 61.618 62.100 0.037 0.000 1.126 365 T CB 0.174 69.034 68.868 -0.012 0.000 0.916 365 T HN 0.320 nan 8.240 nan 0.000 0.529 366 L N 4.018 125.280 121.223 0.065 0.000 2.397 366 L HA 0.417 4.757 4.340 0.000 0.000 0.271 366 L C 1.221 178.138 176.870 0.079 0.000 1.148 366 L CA -0.551 54.329 54.840 0.068 0.000 0.825 366 L CB 0.415 42.461 42.059 -0.023 0.000 1.117 366 L HN 0.764 nan 8.230 nan 0.000 0.456 367 T N -0.886 113.719 114.554 0.085 0.000 2.883 367 T HA 0.680 5.030 4.350 0.000 0.000 0.284 367 T C -0.312 174.436 174.700 0.081 0.000 1.041 367 T CA -0.833 61.320 62.100 0.089 0.000 1.007 367 T CB 1.874 70.791 68.868 0.082 0.000 1.220 367 T HN 0.366 nan 8.240 nan 0.000 0.552 368 V N -0.392 119.566 119.914 0.074 0.000 2.435 368 V HA 0.793 4.913 4.120 0.000 0.000 0.290 368 V C -0.851 175.268 176.094 0.041 0.000 1.030 368 V CA -0.732 61.613 62.300 0.075 0.000 0.881 368 V CB 1.057 32.917 31.823 0.062 0.000 0.983 368 V HN 0.924 nan 8.190 nan 0.000 0.445 369 Q N 1.609 121.429 119.800 0.035 0.000 2.495 369 Q HA 0.491 4.831 4.340 0.000 0.000 0.287 369 Q C -0.444 175.549 176.000 -0.012 0.000 1.078 369 Q CA -0.701 55.109 55.803 0.012 0.000 0.793 369 Q CB 2.128 30.873 28.738 0.012 0.000 1.459 369 Q HN 0.849 nan 8.270 nan 0.000 0.422 370 T N 1.547 116.088 114.554 -0.022 0.000 2.928 370 T HA 0.089 4.439 4.350 0.000 0.000 0.305 370 T C 0.373 175.019 174.700 -0.091 0.000 1.035 370 T CA -0.306 61.769 62.100 -0.042 0.000 1.145 370 T CB -0.021 68.829 68.868 -0.031 0.000 0.963 370 T HN 0.329 nan 8.240 nan 0.000 0.545 371 L N 4.498 125.645 121.223 -0.127 0.000 2.660 371 L HA 0.084 4.424 4.340 0.000 0.000 0.272 371 L C 0.687 177.316 176.870 -0.402 0.000 1.194 371 L CA 0.564 55.245 54.840 -0.265 0.000 0.945 371 L CB -0.024 41.888 42.059 -0.245 0.000 1.212 371 L HN 0.776 nan 8.230 nan 0.000 0.490 372 D N 2.126 122.262 120.400 -0.441 0.000 2.516 372 D HA 0.023 4.663 4.640 0.000 0.000 0.241 372 D C 0.068 176.239 176.300 -0.214 0.000 1.246 372 D CA -0.130 53.681 54.000 -0.316 0.000 0.808 372 D CB -0.448 40.286 40.800 -0.111 0.000 1.147 372 D HN 0.487 nan 8.370 nan 0.000 0.527 373 Y N 0.404 120.696 120.300 -0.012 0.000 3.929 373 Y HA -0.259 4.291 4.550 -0.000 0.000 0.225 373 Y C 0.595 176.447 175.900 -0.079 0.000 1.200 373 Y CA 0.650 58.728 58.100 -0.036 0.000 1.791 373 Y CB -2.913 35.520 38.460 -0.046 0.000 1.561 373 Y HN 0.295 nan 8.280 nan 0.000 0.657 374 T N -4.101 110.445 114.554 -0.013 0.000 2.897 374 T HA 0.546 4.896 4.350 0.000 0.000 0.278 374 T C 0.982 175.628 174.700 -0.091 0.000 0.981 374 T CA -0.878 61.193 62.100 -0.048 0.000 0.973 374 T CB 1.389 70.225 68.868 -0.054 0.000 1.092 374 T HN -0.019 nan 8.240 nan 0.000 0.543 375 L N 1.163 122.322 121.223 -0.107 0.000 2.191 375 L HA 0.188 4.528 4.340 0.000 0.000 0.212 375 L C 2.631 179.354 176.870 -0.244 0.000 1.103 375 L CA 1.807 56.557 54.840 -0.149 0.000 0.769 375 L CB -1.433 40.556 42.059 -0.117 0.000 0.908 375 L HN 1.039 nan 8.230 nan 0.000 0.438 376 G N -1.896 106.785 108.800 -0.199 0.000 2.679 376 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 376 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 376 G C 1.263 175.997 174.900 -0.276 0.000 1.137 376 G CA 0.084 45.045 45.100 -0.232 0.000 0.787 376 G HN 0.484 nan 8.290 nan 0.000 0.534 377 Q N -0.184 119.472 119.800 -0.239 0.000 2.179 377 Q HA 0.222 4.562 4.340 0.000 0.000 0.213 377 Q C 0.816 176.637 176.000 -0.299 0.000 0.833 377 Q CA -0.352 55.364 55.803 -0.145 0.000 0.990 377 Q CB 1.428 30.138 28.738 -0.045 0.000 1.132 377 Q HN 0.275 nan 8.270 nan 0.000 0.493 378 G N 0.452 108.939 108.800 -0.522 0.000 2.322 378 G HA2 0.414 4.374 3.960 0.000 0.000 0.309 378 G HA3 0.414 4.374 3.960 0.000 0.000 0.309 378 G C -1.478 173.003 174.900 -0.697 0.000 1.121 378 G CA -0.306 44.560 45.100 -0.390 0.000 0.886 378 G HN 0.080 nan 8.290 nan 0.000 0.447 379 W N 1.208 122.511 121.300 0.004 0.000 2.864 379 W HA 0.631 5.291 4.660 -0.000 0.000 0.343 379 W C -0.826 175.702 176.519 0.016 0.000 1.109 379 W CA -1.045 56.291 57.345 -0.015 0.000 1.192 379 W CB 2.521 31.932 29.460 -0.082 0.000 1.426 379 W HN 0.435 nan 8.180 nan 0.000 0.529 380 L N 2.638 124.015 121.223 0.256 0.000 2.441 380 L HA 0.815 5.155 4.340 0.000 0.000 0.270 380 L C -0.664 176.293 176.870 0.146 0.000 0.973 380 L CA -0.772 54.168 54.840 0.167 0.000 0.842 380 L CB 1.116 43.246 42.059 0.119 0.000 1.239 380 L HN 0.515 nan 8.230 nan 0.000 0.406 381 A N 3.520 126.411 122.820 0.118 0.000 2.320 381 A HA 0.881 5.201 4.320 0.000 0.000 0.287 381 A C 0.333 177.970 177.584 0.089 0.000 1.181 381 A CA 0.498 52.592 52.037 0.094 0.000 0.831 381 A CB -0.007 19.038 19.000 0.074 0.000 1.102 381 A HN 1.411 nan 8.150 nan 0.000 0.513 382 G N 1.382 110.236 108.800 0.089 0.000 2.361 382 G HA2 0.269 4.229 3.960 0.000 0.000 0.299 382 G HA3 0.269 4.229 3.960 0.000 0.000 0.299 382 G C -0.183 174.760 174.900 0.072 0.000 1.544 382 G CA -0.654 44.490 45.100 0.074 0.000 0.860 382 G HN 0.395 nan 8.290 nan 0.000 0.610 383 N N -0.259 118.477 118.700 0.060 0.000 2.409 383 N HA 0.002 4.742 4.740 0.000 0.000 0.179 383 N C 0.345 175.881 175.510 0.043 0.000 1.032 383 N CA 0.603 53.687 53.050 0.056 0.000 0.898 383 N CB 0.248 38.761 38.487 0.045 0.000 0.971 383 N HN 0.582 nan 8.380 nan 0.000 0.441 384 D N 0.238 120.657 120.400 0.032 0.000 2.374 384 D HA 0.040 4.681 4.640 0.000 0.000 0.240 384 D C 0.780 177.084 176.300 0.008 0.000 1.229 384 D CA 0.037 54.046 54.000 0.015 0.000 0.895 384 D CB 0.404 41.208 40.800 0.007 0.000 1.046 384 D HN 0.170 nan 8.370 nan 0.000 0.498 385 T N 0.626 115.184 114.554 0.006 0.000 3.107 385 T HA 0.362 4.712 4.350 0.000 0.000 0.249 385 T C 0.859 175.524 174.700 -0.059 0.000 1.096 385 T CA -0.277 61.821 62.100 -0.004 0.000 1.012 385 T CB 0.126 69.008 68.868 0.024 0.000 0.977 385 T HN 0.322 nan 8.240 nan 0.000 0.527 386 A N 2.761 125.541 122.820 -0.067 0.000 2.371 386 A HA 0.608 4.928 4.320 0.000 0.000 0.257 386 A C -2.241 175.236 177.584 -0.179 0.000 1.089 386 A CA -1.621 50.345 52.037 -0.118 0.000 0.794 386 A CB -0.165 18.790 19.000 -0.076 0.000 1.029 386 A HN 0.266 nan 8.150 nan 0.000 0.488 387 P HA 0.070 nan 4.420 nan 0.000 0.266 387 P C -0.581 176.629 177.300 -0.150 0.000 1.193 387 P CA 0.111 62.992 63.100 -0.366 0.000 0.770 387 P CB 0.308 31.654 31.700 -0.589 0.000 0.836 388 R N 2.137 122.585 120.500 -0.086 0.000 2.265 388 R HA 0.226 4.566 4.340 0.000 0.000 0.314 388 R C 0.365 176.661 176.300 -0.005 0.000 1.053 388 R CA -0.225 55.848 56.100 -0.044 0.000 0.931 388 R CB -0.285 29.986 30.300 -0.049 0.000 1.024 388 R HN 0.541 nan 8.270 nan 0.000 0.457 389 E N 2.087 122.285 120.200 -0.003 0.000 2.146 389 E HA 0.245 4.595 4.350 0.000 0.000 0.282 389 E C -0.703 175.918 176.600 0.034 0.000 0.989 389 E CA -0.304 56.110 56.400 0.024 0.000 0.799 389 E CB 0.864 30.567 29.700 0.005 0.000 1.088 389 E HN 0.691 nan 8.360 nan 0.000 0.397 390 T N 0.461 115.058 114.554 0.073 0.000 2.838 390 T HA 0.469 4.819 4.350 0.000 0.000 0.292 390 T C -0.317 174.451 174.700 0.114 0.000 1.113 390 T CA -0.850 61.295 62.100 0.074 0.000 1.008 390 T CB 1.745 70.641 68.868 0.048 0.000 1.259 390 T HN 0.209 nan 8.240 nan 0.000 0.520 391 T N 1.391 115.983 114.554 0.063 0.000 2.824 391 T HA 0.598 4.948 4.350 0.000 0.000 0.280 391 T C -0.306 174.337 174.700 -0.094 0.000 0.995 391 T CA -0.591 61.495 62.100 -0.023 0.000 1.009 391 T CB 0.439 69.176 68.868 -0.218 0.000 0.955 391 T HN 0.548 nan 8.240 nan 0.000 0.452 392 I N 3.892 124.415 120.570 -0.078 0.000 2.337 392 I HA 0.303 4.474 4.170 0.000 0.000 0.285 392 I C -0.576 175.526 176.117 -0.025 0.000 1.041 392 I CA -0.774 60.499 61.300 -0.045 0.000 1.199 392 I CB 0.410 38.302 38.000 -0.180 0.000 1.370 392 I HN 0.605 nan 8.210 nan 0.000 0.470 393 Y N 4.287 124.706 120.300 0.198 0.000 2.326 393 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 393 Y C 1.137 177.167 175.900 0.216 0.000 1.240 393 Y CA 0.191 58.392 58.100 0.168 0.000 1.365 393 Y CB 1.184 39.702 38.460 0.097 0.000 1.289 393 Y HN 0.597 nan 8.280 nan 0.000 0.548 394 G N 0.609 109.541 108.800 0.219 0.000 2.846 394 G HA2 0.289 4.249 3.960 0.000 0.000 0.299 394 G HA3 0.289 4.249 3.960 0.000 0.000 0.299 394 G C -1.639 173.182 174.900 -0.132 0.000 1.242 394 G CA -1.013 43.982 45.100 -0.175 0.000 0.800 394 G HN 0.408 nan 8.290 nan 0.000 0.538 395 F N 1.713 121.396 119.950 -0.445 0.000 2.623 395 F HA 0.160 4.687 4.527 0.000 0.000 0.381 395 F C 1.791 177.515 175.800 -0.127 0.000 1.081 395 F CA 0.931 58.766 58.000 -0.275 0.000 1.293 395 F CB 0.154 38.985 39.000 -0.283 0.000 1.006 395 F HN 0.625 nan 8.300 nan 0.000 0.578 396 R N 3.149 123.261 120.500 -0.647 0.000 3.758 396 R HA -0.259 4.081 4.340 0.000 0.000 0.299 396 R C -0.015 176.153 176.300 -0.221 0.000 1.182 396 R CA 0.917 56.700 56.100 -0.530 0.000 0.809 396 R CB -1.808 28.073 30.300 -0.699 0.000 1.249 396 R HN 0.891 nan 8.270 nan 0.000 0.497 397 D N -1.514 118.818 120.400 -0.113 0.000 3.012 397 D HA -0.211 4.429 4.640 0.000 0.000 0.222 397 D C 0.248 176.608 176.300 0.100 0.000 1.167 397 D CA 1.667 55.670 54.000 0.005 0.000 0.854 397 D CB -0.986 39.792 40.800 -0.036 0.000 1.107 397 D HN 0.424 nan 8.370 nan 0.000 0.421 398 L N -0.456 120.808 121.223 0.068 0.000 2.468 398 L HA 0.402 4.742 4.340 0.000 0.000 0.254 398 L C 0.944 177.906 176.870 0.155 0.000 1.171 398 L CA -0.478 54.425 54.840 0.105 0.000 0.809 398 L CB 1.027 43.136 42.059 0.083 0.000 1.155 398 L HN 0.011 nan 8.230 nan 0.000 0.473 399 c N 1.116 119.779 118.600 0.105 0.000 2.456 399 c HA 0.443 5.013 4.570 0.000 0.000 0.325 399 c C 0.415 174.557 174.090 0.087 0.000 1.217 399 c CA -0.817 55.534 56.329 0.035 0.000 1.687 399 c CB 1.458 43.938 42.510 -0.051 0.000 2.270 399 c HN 0.721 nan 8.230 nan 0.000 0.499 400 M N 2.973 122.635 119.600 0.103 0.000 2.219 400 M HA 0.199 4.679 4.480 0.000 0.000 0.353 400 M C -0.024 176.425 176.300 0.247 0.000 1.304 400 M CA 0.901 56.246 55.300 0.076 0.000 1.115 400 M CB 0.279 32.727 32.600 -0.254 0.000 1.664 400 M HN 0.829 nan 8.290 nan 0.000 0.459 401 E N 2.827 123.064 120.200 0.062 0.000 2.293 401 E HA 0.486 4.836 4.350 0.000 0.000 0.270 401 E C -1.499 175.036 176.600 -0.109 0.000 0.879 401 E CA -0.742 55.621 56.400 -0.060 0.000 0.756 401 E CB 1.710 31.223 29.700 -0.311 0.000 1.208 401 E HN 0.718 nan 8.360 nan 0.000 0.428 402 S N 1.824 117.471 115.700 -0.089 0.000 2.578 402 S HA 0.887 5.357 4.470 0.000 0.000 0.301 402 S C -0.725 173.841 174.600 -0.056 0.000 1.091 402 S CA -0.609 57.560 58.200 -0.052 0.000 1.032 402 S CB 1.866 64.959 63.200 -0.179 0.000 1.064 402 S HN 0.634 nan 8.310 nan 0.000 0.508 403 A N 1.408 124.258 122.820 0.050 0.000 2.611 403 A HA 0.772 5.092 4.320 0.000 0.000 0.282 403 A C 0.767 178.394 177.584 0.072 0.000 1.114 403 A CA -0.124 51.958 52.037 0.075 0.000 0.800 403 A CB 0.081 19.191 19.000 0.183 0.000 1.325 403 A HN 2.453 nan 8.150 nan 0.000 0.411 404 G N 2.128 110.945 108.800 0.028 0.000 2.565 404 G HA2 -0.029 3.931 3.960 0.000 0.000 0.295 404 G HA3 -0.029 3.931 3.960 0.000 0.000 0.295 404 G C 1.198 176.121 174.900 0.039 0.000 1.165 404 G CA 0.693 45.809 45.100 0.027 0.000 0.977 404 G HN 2.084 nan 8.290 nan 0.000 0.546 405 G N 0.096 108.926 108.800 0.051 0.000 3.284 405 G HA2 0.496 4.456 3.960 0.000 0.000 0.236 405 G HA3 0.496 4.456 3.960 0.000 0.000 0.236 405 G C 0.436 175.387 174.900 0.085 0.000 1.158 405 G CA 1.424 46.559 45.100 0.059 0.000 0.774 405 G HN 0.971 nan 8.290 nan 0.000 0.545 406 S N -1.004 114.766 115.700 0.117 0.000 2.578 406 S HA 0.685 5.155 4.470 0.000 0.000 0.301 406 S C -1.056 173.677 174.600 0.222 0.000 1.091 406 S CA -0.579 57.722 58.200 0.169 0.000 1.032 406 S CB 2.655 65.971 63.200 0.194 0.000 1.064 406 S HN 0.105 nan 8.310 nan 0.000 0.508 407 V N 3.554 123.614 119.914 0.243 0.000 2.808 407 V HA 0.859 4.979 4.120 0.000 0.000 0.308 407 V C -1.994 174.264 176.094 0.272 0.000 1.099 407 V CA -0.510 61.901 62.300 0.183 0.000 0.920 407 V CB 1.402 33.281 31.823 0.092 0.000 1.014 407 V HN 0.986 nan 8.190 nan 0.000 0.425 408 Y N 3.837 124.197 120.300 0.099 0.000 2.764 408 Y HA 0.830 5.380 4.550 0.000 0.000 0.331 408 Y C -0.838 175.142 175.900 0.134 0.000 1.280 408 Y CA -0.990 57.169 58.100 0.098 0.000 1.065 408 Y CB 1.423 39.932 38.460 0.082 0.000 1.319 408 Y HN 0.633 nan 8.280 nan 0.000 0.453 409 V N -0.812 119.271 119.914 0.282 0.000 2.472 409 V HA 0.794 4.914 4.120 0.000 0.000 0.290 409 V C -0.557 175.676 176.094 0.232 0.000 1.037 409 V CA -0.405 62.016 62.300 0.202 0.000 0.908 409 V CB 1.408 33.375 31.823 0.240 0.000 0.985 409 V HN 0.954 nan 8.190 nan 0.000 0.454 410 E N 1.724 122.009 120.200 0.141 0.000 2.446 410 E HA 0.440 4.790 4.350 0.000 0.000 0.276 410 E C -0.797 175.863 176.600 0.099 0.000 0.969 410 E CA -0.922 55.571 56.400 0.154 0.000 0.800 410 E CB 2.487 32.289 29.700 0.171 0.000 1.341 410 E HN 0.828 nan 8.360 nan 0.000 0.460 411 T N 1.056 115.663 114.554 0.089 0.000 2.905 411 T HA -0.015 4.335 4.350 0.000 0.000 0.299 411 T C 0.022 174.761 174.700 0.066 0.000 1.024 411 T CA 0.077 62.218 62.100 0.068 0.000 1.151 411 T CB -0.355 68.546 68.868 0.055 0.000 0.987 411 T HN 0.345 nan 8.240 nan 0.000 0.535 412 c N 4.376 123.023 118.600 0.079 0.000 2.637 412 c HA 0.407 4.977 4.570 0.000 0.000 0.418 412 c C 1.170 175.298 174.090 0.064 0.000 1.319 412 c CA -0.593 55.784 56.329 0.080 0.000 1.949 412 c CB -0.598 42.008 42.510 0.161 0.000 2.639 412 c HN 0.819 nan 8.230 nan 0.000 0.594 413 T N 2.769 117.349 114.554 0.043 0.000 2.840 413 T HA 0.546 4.896 4.350 0.000 0.000 0.287 413 T C 0.094 174.812 174.700 0.030 0.000 0.991 413 T CA -0.136 61.985 62.100 0.034 0.000 0.964 413 T CB 1.340 70.221 68.868 0.022 0.000 0.954 413 T HN 0.921 nan 8.240 nan 0.000 0.438 414 A N 1.939 124.782 122.820 0.038 0.000 2.546 414 A HA 0.517 4.837 4.320 0.000 0.000 0.243 414 A C 1.605 179.200 177.584 0.018 0.000 1.063 414 A CA 0.519 52.578 52.037 0.037 0.000 0.757 414 A CB -0.801 18.223 19.000 0.039 0.000 0.991 414 A HN 1.742 nan 8.150 nan 0.000 0.503 415 G N 1.003 109.810 108.800 0.012 0.000 2.186 415 G HA2 -0.312 3.648 3.960 0.000 0.000 0.266 415 G HA3 -0.312 3.648 3.960 0.000 0.000 0.266 415 G C 0.391 175.280 174.900 -0.019 0.000 0.982 415 G CA 0.808 45.906 45.100 -0.004 0.000 0.670 415 G HN 1.204 nan 8.290 nan 0.000 0.533 416 Q N 0.244 120.032 119.800 -0.021 0.000 2.296 416 Q HA 0.314 4.654 4.340 0.000 0.000 0.263 416 Q C 1.479 177.437 176.000 -0.070 0.000 1.026 416 Q CA -0.341 55.440 55.803 -0.037 0.000 0.912 416 Q CB 0.425 29.147 28.738 -0.026 0.000 1.198 416 Q HN 0.342 nan 8.270 nan 0.000 0.407 417 E N 2.900 123.051 120.200 -0.082 0.000 2.160 417 E HA -0.232 4.118 4.350 0.000 0.000 0.195 417 E C 0.984 177.466 176.600 -0.197 0.000 0.991 417 E CA 1.539 57.865 56.400 -0.123 0.000 0.810 417 E CB -0.178 29.460 29.700 -0.103 0.000 0.742 417 E HN 0.838 nan 8.360 nan 0.000 0.466 418 N N 0.200 118.789 118.700 -0.184 0.000 2.521 418 N HA -0.107 4.633 4.740 0.000 0.000 0.188 418 N C 1.026 176.356 175.510 -0.300 0.000 1.146 418 N CA 0.115 53.008 53.050 -0.261 0.000 0.893 418 N CB 0.038 38.422 38.487 -0.171 0.000 0.975 418 N HN 0.139 nan 8.380 nan 0.000 0.451 419 Q N 0.001 119.673 119.800 -0.213 0.000 2.198 419 Q HA 0.225 4.565 4.340 0.000 0.000 0.209 419 Q C -0.426 175.495 176.000 -0.131 0.000 0.848 419 Q CA -0.260 55.480 55.803 -0.104 0.000 0.974 419 Q CB 0.683 29.399 28.738 -0.037 0.000 1.115 419 Q HN 0.214 nan 8.270 nan 0.000 0.494 420 R N -0.038 120.252 120.500 -0.350 0.000 2.445 420 R HA 0.366 4.706 4.340 0.000 0.000 0.308 420 R C -1.292 174.671 176.300 -0.560 0.000 0.961 420 R CA -0.149 55.794 56.100 -0.262 0.000 0.862 420 R CB 0.896 31.097 30.300 -0.166 0.000 1.144 420 R HN 0.036 nan 8.270 nan 0.000 0.447 421 W N 0.425 121.701 121.300 -0.040 0.000 2.844 421 W HA 0.632 5.292 4.660 0.000 0.000 0.340 421 W C -0.368 176.162 176.519 0.017 0.000 1.093 421 W CA -0.792 56.542 57.345 -0.017 0.000 1.212 421 W CB 1.879 31.319 29.460 -0.033 0.000 1.422 421 W HN 0.591 nan 8.180 nan 0.000 0.515 422 A N 3.561 126.550 122.820 0.282 0.000 2.273 422 A HA 0.732 5.052 4.320 0.000 0.000 0.315 422 A C -1.067 176.718 177.584 0.335 0.000 1.256 422 A CA -0.704 51.480 52.037 0.245 0.000 0.851 422 A CB 0.243 19.420 19.000 0.296 0.000 1.172 422 A HN 0.686 nan 8.150 nan 0.000 0.508 423 L N 3.252 124.599 121.223 0.207 0.000 2.283 423 L HA 0.303 4.643 4.340 0.000 0.000 0.287 423 L C -0.796 176.187 176.870 0.187 0.000 1.073 423 L CA -0.398 54.570 54.840 0.215 0.000 0.822 423 L CB -0.042 42.065 42.059 0.081 0.000 1.186 423 L HN 0.635 nan 8.230 nan 0.000 0.436 424 Y N 0.948 121.300 120.300 0.087 0.000 2.335 424 Y HA 0.238 4.788 4.550 0.000 0.000 0.323 424 Y C 1.468 177.399 175.900 0.051 0.000 1.224 424 Y CA 0.104 58.237 58.100 0.055 0.000 1.241 424 Y CB 1.733 40.218 38.460 0.042 0.000 1.235 424 Y HN 0.628 nan 8.280 nan 0.000 0.492 425 G N 0.610 109.478 108.800 0.113 0.000 2.498 425 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 425 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 425 G C 0.877 175.812 174.900 0.057 0.000 1.119 425 G CA 0.981 46.131 45.100 0.083 0.000 0.766 425 G HN 0.770 nan 8.290 nan 0.000 0.552 426 D N -0.918 119.508 120.400 0.043 0.000 2.349 426 D HA 0.215 4.855 4.640 0.000 0.000 0.224 426 D C 1.705 178.010 176.300 0.008 0.000 1.029 426 D CA 0.646 54.603 54.000 -0.072 0.000 0.879 426 D CB -0.480 40.246 40.800 -0.124 0.000 0.906 426 D HN 0.444 nan 8.370 nan 0.000 0.528 427 G N -0.165 108.703 108.800 0.113 0.000 2.175 427 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 427 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 427 G C 0.365 175.401 174.900 0.226 0.000 0.982 427 G CA 0.275 45.474 45.100 0.164 0.000 0.641 427 G HN 0.755 nan 8.290 nan 0.000 0.527 428 S N -0.415 115.408 115.700 0.205 0.000 2.632 428 S HA 0.770 5.240 4.470 0.000 0.000 0.267 428 S C 0.062 174.828 174.600 0.276 0.000 1.276 428 S CA -0.549 57.790 58.200 0.231 0.000 0.998 428 S CB 2.039 65.288 63.200 0.081 0.000 0.953 428 S HN 0.607 nan 8.310 nan 0.000 0.547 429 I N 1.522 122.233 120.570 0.235 0.000 2.439 429 I HA 0.409 4.579 4.170 0.000 0.000 0.283 429 I C -0.111 176.146 176.117 0.233 0.000 1.023 429 I CA -0.495 60.912 61.300 0.179 0.000 1.100 429 I CB 1.294 39.244 38.000 -0.083 0.000 1.238 429 I HN 0.529 nan 8.210 nan 0.000 0.445 430 R N 6.745 127.434 120.500 0.316 0.000 2.599 430 R HA 0.475 4.815 4.340 0.000 0.000 0.295 430 R C -2.729 173.711 176.300 0.233 0.000 0.963 430 R CA -2.039 54.201 56.100 0.232 0.000 0.883 430 R CB 1.733 32.044 30.300 0.018 0.000 1.171 430 R HN 0.199 nan 8.270 nan 0.000 0.450 431 P HA -0.076 nan 4.420 nan 0.000 0.263 431 P C 0.155 177.287 177.300 -0.281 0.000 1.195 431 P CA 0.146 62.946 63.100 -0.500 0.000 0.762 431 P CB 0.764 32.174 31.700 -0.482 0.000 0.799 432 K N 3.865 124.057 120.400 -0.346 0.000 2.113 432 K HA -0.223 4.097 4.320 0.000 0.000 0.208 432 K C 1.399 177.922 176.600 -0.129 0.000 1.047 432 K CA 1.696 57.887 56.287 -0.161 0.000 0.928 432 K CB -0.003 32.400 32.500 -0.161 0.000 0.716 432 K HN 0.431 nan 8.250 nan 0.000 0.446 433 Q N -0.278 119.416 119.800 -0.178 0.000 2.378 433 Q HA 0.090 4.430 4.340 0.000 0.000 0.205 433 Q C 0.112 176.056 176.000 -0.093 0.000 0.954 433 Q CA 0.418 56.148 55.803 -0.122 0.000 0.901 433 Q CB 0.430 29.089 28.738 -0.132 0.000 0.981 433 Q HN 0.261 nan 8.270 nan 0.000 0.483 434 L N 1.141 122.303 121.223 -0.102 0.000 2.481 434 L HA 0.237 4.577 4.340 0.000 0.000 0.255 434 L C 0.082 176.916 176.870 -0.060 0.000 1.192 434 L CA -0.106 54.692 54.840 -0.070 0.000 0.924 434 L CB 1.196 43.214 42.059 -0.070 0.000 1.179 434 L HN 0.053 nan 8.230 nan 0.000 0.491 435 Q N -0.367 119.410 119.800 -0.037 0.000 2.415 435 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 435 Q C 1.295 177.226 176.000 -0.114 0.000 0.946 435 Q CA 0.172 55.949 55.803 -0.043 0.000 0.951 435 Q CB 0.444 29.230 28.738 0.081 0.000 1.026 435 Q HN 0.512 nan 8.270 nan 0.000 0.510 436 S N 0.148 115.800 115.700 -0.080 0.000 2.575 436 S HA 0.070 4.540 4.470 0.000 0.000 0.215 436 S C 0.246 174.800 174.600 -0.077 0.000 0.966 436 S CA 0.183 58.333 58.200 -0.084 0.000 0.911 436 S CB 0.312 63.480 63.200 -0.053 0.000 0.780 436 S HN 0.280 nan 8.310 nan 0.000 0.514 437 Q N -0.039 119.722 119.800 -0.065 0.000 2.301 437 Q HA 0.523 4.863 4.340 0.000 0.000 0.267 437 Q C -0.951 175.044 176.000 -0.010 0.000 1.035 437 Q CA -0.334 55.451 55.803 -0.030 0.000 0.856 437 Q CB 1.868 30.599 28.738 -0.011 0.000 1.337 437 Q HN 0.151 nan 8.270 nan 0.000 0.450 438 c N 1.178 119.797 118.600 0.032 0.000 2.797 438 c HA 0.416 4.986 4.570 0.000 0.000 0.306 438 c C -0.450 173.714 174.090 0.123 0.000 1.207 438 c CA -0.732 55.642 56.329 0.074 0.000 1.507 438 c CB 1.562 44.104 42.510 0.053 0.000 2.028 438 c HN 0.703 nan 8.230 nan 0.000 0.475 439 L N 2.914 124.219 121.223 0.136 0.000 2.462 439 L HA 0.398 4.738 4.340 0.000 0.000 0.272 439 L C 0.416 177.456 176.870 0.283 0.000 1.166 439 L CA 1.452 56.331 54.840 0.067 0.000 0.880 439 L CB 0.405 42.302 42.059 -0.271 0.000 1.142 439 L HN 0.818 nan 8.230 nan 0.000 0.473 440 T N 3.540 118.243 114.554 0.249 0.000 2.971 440 T HA 0.359 4.709 4.350 0.000 0.000 0.304 440 T C -0.552 174.306 174.700 0.264 0.000 1.038 440 T CA -0.924 61.350 62.100 0.290 0.000 1.007 440 T CB 1.281 70.231 68.868 0.137 0.000 1.055 440 T HN 0.536 nan 8.240 nan 0.000 0.451 441 N N 1.744 120.608 118.700 0.274 0.000 2.437 441 N HA 0.229 4.969 4.740 0.000 0.000 0.243 441 N C 1.210 176.749 175.510 0.049 0.000 1.041 441 N CA -0.709 52.431 53.050 0.149 0.000 0.940 441 N CB 1.362 39.930 38.487 0.135 0.000 1.133 441 N HN 0.788 nan 8.380 nan 0.000 0.506 442 G N 1.756 110.585 108.800 0.048 0.000 2.448 442 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 442 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 442 G C 0.597 175.501 174.900 0.007 0.000 1.127 442 G CA 0.305 45.419 45.100 0.023 0.000 0.766 442 G HN 0.511 nan 8.290 nan 0.000 0.552 443 R N -0.799 119.707 120.500 0.010 0.000 2.892 443 R HA 0.388 4.728 4.340 0.000 0.000 0.265 443 R C -0.433 175.861 176.300 -0.010 0.000 1.025 443 R CA -0.833 55.266 56.100 -0.001 0.000 0.982 443 R CB 1.159 31.463 30.300 0.007 0.000 1.185 443 R HN -0.125 nan 8.270 nan 0.000 0.484 444 D N 0.178 120.564 120.400 -0.022 0.000 2.350 444 D HA 0.043 4.683 4.640 0.000 0.000 0.213 444 D C -0.168 176.118 176.300 -0.022 0.000 1.031 444 D CA 0.600 54.579 54.000 -0.036 0.000 0.861 444 D CB 0.358 41.127 40.800 -0.050 0.000 0.926 444 D HN 0.280 nan 8.370 nan 0.000 0.520 445 S N 0.789 116.485 115.700 -0.007 0.000 2.562 445 S HA 0.127 4.597 4.470 0.000 0.000 0.281 445 S C 0.893 175.497 174.600 0.007 0.000 1.333 445 S CA -0.459 57.738 58.200 -0.005 0.000 1.052 445 S CB 0.985 64.188 63.200 0.005 0.000 0.884 445 S HN 0.103 nan 8.310 nan 0.000 0.506 446 I N 2.526 123.090 120.570 -0.010 0.000 2.826 446 I HA -0.104 4.066 4.170 0.000 0.000 0.295 446 I C 0.951 177.116 176.117 0.080 0.000 1.213 446 I CA 0.577 61.877 61.300 0.001 0.000 1.436 446 I CB 0.007 37.953 38.000 -0.089 0.000 1.348 446 I HN 0.838 nan 8.210 nan 0.000 0.570 447 S N 1.865 117.661 115.700 0.161 0.000 3.091 447 S HA -0.150 4.320 4.470 0.000 0.000 0.275 447 S C 0.465 175.122 174.600 0.096 0.000 1.306 447 S CA 0.823 59.119 58.200 0.159 0.000 1.083 447 S CB -1.531 61.758 63.200 0.147 0.000 1.313 447 S HN 0.835 nan 8.310 nan 0.000 0.673 448 T N 2.585 117.188 114.554 0.082 0.000 2.928 448 T HA 0.305 4.655 4.350 0.000 0.000 0.305 448 T C 0.621 175.366 174.700 0.075 0.000 1.035 448 T CA 0.024 62.163 62.100 0.066 0.000 1.145 448 T CB 0.771 69.674 68.868 0.058 0.000 0.963 448 T HN 0.185 nan 8.240 nan 0.000 0.545 449 V N 5.522 125.473 119.914 0.062 0.000 2.508 449 V HA 0.193 4.313 4.120 0.000 0.000 0.281 449 V C 0.722 176.856 176.094 0.066 0.000 1.041 449 V CA -0.408 61.928 62.300 0.061 0.000 1.016 449 V CB 0.265 32.118 31.823 0.050 0.000 0.984 449 V HN 0.714 nan 8.190 nan 0.000 0.478 450 I N 6.666 127.273 120.570 0.061 0.000 2.529 450 I HA 0.252 4.422 4.170 0.000 0.000 0.284 450 I C 0.445 176.593 176.117 0.050 0.000 1.082 450 I CA 0.192 61.527 61.300 0.057 0.000 1.406 450 I CB 0.630 38.615 38.000 -0.024 0.000 1.405 450 I HN 0.881 nan 8.210 nan 0.000 0.548 451 N N 6.895 125.635 118.700 0.066 0.000 3.229 451 N HA 0.534 5.274 4.740 0.000 0.000 0.315 451 N C -1.164 174.393 175.510 0.078 0.000 1.520 451 N CA -0.752 52.341 53.050 0.071 0.000 0.769 451 N CB 1.442 39.970 38.487 0.067 0.000 1.766 451 N HN 0.380 nan 8.380 nan 0.000 0.618 452 I N 0.857 121.477 120.570 0.082 0.000 2.382 452 I HA 0.455 4.625 4.170 0.000 0.000 0.286 452 I C -0.180 175.973 176.117 0.059 0.000 1.002 452 I CA -0.973 60.378 61.300 0.085 0.000 1.135 452 I CB 1.529 39.588 38.000 0.098 0.000 1.288 452 I HN 0.530 nan 8.210 nan 0.000 0.448 453 V N 1.918 121.863 119.914 0.052 0.000 3.167 453 V HA 0.560 4.680 4.120 0.000 0.000 0.310 453 V C 0.030 176.134 176.094 0.016 0.000 1.207 453 V CA -0.889 61.429 62.300 0.031 0.000 1.059 453 V CB 1.682 33.523 31.823 0.029 0.000 1.079 453 V HN 0.658 nan 8.190 nan 0.000 0.446 454 S N -0.440 115.262 115.700 0.003 0.000 2.558 454 S HA 0.024 4.494 4.470 0.000 0.000 0.288 454 S C 0.998 175.586 174.600 -0.019 0.000 1.318 454 S CA 0.237 58.430 58.200 -0.013 0.000 1.056 454 S CB 0.054 63.245 63.200 -0.015 0.000 0.853 454 S HN 0.954 nan 8.310 nan 0.000 0.505 455 c N 3.874 122.449 118.600 -0.041 0.000 2.522 455 c HA 0.046 4.616 4.570 0.000 0.000 0.271 455 c C 2.805 176.862 174.090 -0.054 0.000 1.425 455 c CA 0.385 56.680 56.329 -0.056 0.000 1.751 455 c CB -2.214 40.231 42.510 -0.108 0.000 1.775 455 c HN 1.031 nan 8.230 nan 0.000 0.557 456 S N 2.526 118.199 115.700 -0.044 0.000 2.380 456 S HA -0.230 4.240 4.470 0.000 0.000 0.229 456 S C 1.930 176.509 174.600 -0.035 0.000 1.043 456 S CA 1.764 59.941 58.200 -0.038 0.000 1.038 456 S CB -0.486 62.697 63.200 -0.029 0.000 0.872 456 S HN 0.650 nan 8.310 nan 0.000 0.456 457 A N 1.131 123.933 122.820 -0.030 0.000 2.016 457 A HA 0.468 4.788 4.320 0.000 0.000 0.217 457 A C 1.918 179.480 177.584 -0.037 0.000 1.162 457 A CA 0.888 52.908 52.037 -0.028 0.000 0.662 457 A CB -1.467 17.521 19.000 -0.021 0.000 0.812 457 A HN 1.755 nan 8.150 nan 0.000 0.450 458 G N 0.677 109.450 108.800 -0.046 0.000 2.295 458 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 458 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 458 G C 0.388 175.253 174.900 -0.058 0.000 1.055 458 G CA 0.682 45.746 45.100 -0.059 0.000 0.922 458 G HN 1.492 nan 8.290 nan 0.000 0.503 459 S N -0.927 114.743 115.700 -0.050 0.000 2.606 459 S HA 0.570 5.040 4.470 0.000 0.000 0.257 459 S C 1.927 176.479 174.600 -0.080 0.000 1.327 459 S CA 0.652 58.821 58.200 -0.052 0.000 0.984 459 S CB 1.354 64.528 63.200 -0.043 0.000 0.941 459 S HN 1.641 nan 8.310 nan 0.000 0.576 460 S N -0.060 115.596 115.700 -0.073 0.000 2.447 460 S HA 0.034 4.504 4.470 0.000 0.000 0.233 460 S C 1.839 176.295 174.600 -0.240 0.000 1.006 460 S CA 0.599 58.736 58.200 -0.105 0.000 0.957 460 S CB -1.344 61.840 63.200 -0.027 0.000 0.773 460 S HN 1.069 nan 8.310 nan 0.000 0.507 461 G N 0.737 109.416 108.800 -0.202 0.000 2.679 461 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 461 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 461 G C 1.300 176.031 174.900 -0.281 0.000 1.137 461 G CA 0.154 45.104 45.100 -0.250 0.000 0.787 461 G HN 0.657 nan 8.290 nan 0.000 0.534 462 Q N -0.992 118.677 119.800 -0.219 0.000 2.282 462 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 462 Q C 0.696 176.566 176.000 -0.216 0.000 0.878 462 Q CA -0.276 55.485 55.803 -0.071 0.000 0.944 462 Q CB 0.822 29.563 28.738 0.005 0.000 1.100 462 Q HN 0.234 nan 8.270 nan 0.000 0.509 463 R N 0.343 120.525 120.500 -0.531 0.000 2.310 463 R HA 0.333 4.673 4.340 0.000 0.000 0.324 463 R C -1.812 174.152 176.300 -0.560 0.000 0.955 463 R CA -0.234 55.654 56.100 -0.353 0.000 0.830 463 R CB 0.709 30.900 30.300 -0.182 0.000 1.154 463 R HN -0.050 nan 8.270 nan 0.000 0.458 464 W N 2.929 124.202 121.300 -0.045 0.000 2.799 464 W HA 0.572 5.232 4.660 0.000 0.000 0.349 464 W C -0.930 175.545 176.519 -0.072 0.000 1.100 464 W CA -0.837 56.438 57.345 -0.117 0.000 1.174 464 W CB 1.849 31.173 29.460 -0.228 0.000 1.427 464 W HN 0.074 nan 8.180 nan 0.000 0.547 465 V N 2.363 122.352 119.914 0.125 0.000 2.483 465 V HA 0.361 4.481 4.120 0.000 0.000 0.297 465 V C -0.856 175.247 176.094 0.015 0.000 1.027 465 V CA -1.072 61.296 62.300 0.114 0.000 0.855 465 V CB 0.782 32.658 31.823 0.088 0.000 0.995 465 V HN 0.280 nan 8.190 nan 0.000 0.424 466 F N 3.219 123.226 119.950 0.095 0.000 2.427 466 F HA 0.508 5.035 4.527 0.000 0.000 0.352 466 F C 1.141 176.989 175.800 0.080 0.000 1.100 466 F CA -0.096 57.949 58.000 0.076 0.000 1.191 466 F CB 1.502 40.539 39.000 0.062 0.000 1.128 466 F HN 0.584 nan 8.300 nan 0.000 0.533 467 T N -0.760 113.920 114.554 0.209 0.000 2.944 467 T HA 0.178 4.528 4.350 0.000 0.000 0.284 467 T C 1.020 175.816 174.700 0.159 0.000 1.010 467 T CA -0.902 61.292 62.100 0.157 0.000 1.025 467 T CB 1.275 70.206 68.868 0.106 0.000 1.079 467 T HN 0.666 nan 8.240 nan 0.000 0.516 468 N N 0.012 118.783 118.700 0.118 0.000 2.364 468 N HA -0.117 4.623 4.740 0.000 0.000 0.183 468 N C 0.762 176.326 175.510 0.091 0.000 1.022 468 N CA 0.943 54.052 53.050 0.098 0.000 0.883 468 N CB 0.065 38.595 38.487 0.073 0.000 0.965 468 N HN 0.691 nan 8.380 nan 0.000 0.438 469 E N -0.929 119.325 120.200 0.091 0.000 2.444 469 E HA 0.222 4.572 4.350 0.000 0.000 0.191 469 E C 0.857 177.516 176.600 0.098 0.000 1.041 469 E CA 0.315 56.763 56.400 0.079 0.000 0.883 469 E CB 0.254 29.992 29.700 0.063 0.000 1.024 469 E HN 0.386 nan 8.360 nan 0.000 0.470 470 G N 0.139 109.022 108.800 0.139 0.000 2.175 470 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 470 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 470 G C 0.421 175.461 174.900 0.233 0.000 0.982 470 G CA -0.092 45.115 45.100 0.179 0.000 0.641 470 G HN 0.514 nan 8.290 nan 0.000 0.527 471 A N -0.187 122.746 122.820 0.189 0.000 2.302 471 A HA 0.806 5.126 4.320 0.000 0.000 0.285 471 A C 0.140 177.784 177.584 0.100 0.000 1.105 471 A CA -0.268 51.888 52.037 0.199 0.000 0.816 471 A CB 0.573 19.649 19.000 0.126 0.000 1.067 471 A HN 0.772 nan 8.150 nan 0.000 0.489 472 I N 2.288 122.853 120.570 -0.008 0.000 2.382 472 I HA 0.295 4.465 4.170 0.000 0.000 0.285 472 I C -0.774 175.294 176.117 -0.081 0.000 1.007 472 I CA 0.056 61.161 61.300 -0.324 0.000 1.142 472 I CB 1.007 38.516 38.000 -0.819 0.000 1.289 472 I HN 0.452 nan 8.210 nan 0.000 0.453 473 L N 4.999 126.238 121.223 0.026 0.000 2.334 473 L HA 0.455 4.795 4.340 0.000 0.000 0.273 473 L C -0.013 176.962 176.870 0.175 0.000 1.013 473 L CA -0.835 54.075 54.840 0.118 0.000 0.816 473 L CB 1.795 43.877 42.059 0.039 0.000 1.278 473 L HN 0.512 nan 8.230 nan 0.000 0.431 474 N N 0.965 119.683 118.700 0.031 0.000 2.497 474 N HA 0.070 4.810 4.740 0.000 0.000 0.271 474 N C 0.622 175.952 175.510 -0.300 0.000 1.142 474 N CA -0.361 52.420 53.050 -0.448 0.000 0.965 474 N CB 0.987 39.109 38.487 -0.609 0.000 1.077 474 N HN 0.578 nan 8.380 nan 0.000 0.462 475 L N 4.658 125.689 121.223 -0.319 0.000 1.989 475 L HA -0.097 4.243 4.340 0.000 0.000 0.211 475 L C 2.119 178.766 176.870 -0.373 0.000 1.071 475 L CA 1.887 56.600 54.840 -0.211 0.000 0.749 475 L CB -0.704 41.301 42.059 -0.090 0.000 0.890 475 L HN 0.751 nan 8.230 nan 0.000 0.431 476 K N -0.330 119.802 120.400 -0.447 0.000 2.001 476 K HA -0.169 4.151 4.320 0.000 0.000 0.208 476 K C 1.723 178.068 176.600 -0.425 0.000 1.048 476 K CA 1.729 57.616 56.287 -0.667 0.000 0.932 476 K CB -0.305 31.971 32.500 -0.374 0.000 0.715 476 K HN 0.742 nan 8.250 nan 0.000 0.437 477 N N -1.232 117.297 118.700 -0.286 0.000 2.412 477 N HA -0.006 4.734 4.740 0.000 0.000 0.184 477 N C 0.994 176.412 175.510 -0.154 0.000 1.101 477 N CA 0.697 53.632 53.050 -0.192 0.000 0.881 477 N CB 0.563 38.962 38.487 -0.147 0.000 0.969 477 N HN 0.352 nan 8.380 nan 0.000 0.459 478 G N 1.089 109.794 108.800 -0.158 0.000 2.189 478 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 478 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 478 G C 0.070 174.938 174.900 -0.052 0.000 0.975 478 G CA 0.425 45.463 45.100 -0.102 0.000 0.644 478 G HN 0.282 nan 8.290 nan 0.000 0.537 479 L N 0.297 121.496 121.223 -0.040 0.000 2.466 479 L HA 0.629 4.969 4.340 0.000 0.000 0.257 479 L C 0.963 177.882 176.870 0.081 0.000 1.189 479 L CA -0.119 54.727 54.840 0.010 0.000 0.813 479 L CB 1.020 43.084 42.059 0.009 0.000 1.118 479 L HN 0.323 nan 8.230 nan 0.000 0.471 480 A N 2.231 125.120 122.820 0.114 0.000 2.337 480 A HA 0.654 4.974 4.320 0.000 0.000 0.329 480 A C -0.299 177.387 177.584 0.170 0.000 1.146 480 A CA -0.745 51.379 52.037 0.145 0.000 0.800 480 A CB 0.993 20.081 19.000 0.146 0.000 1.220 480 A HN 0.693 nan 8.150 nan 0.000 0.472 481 M N 2.109 121.774 119.600 0.107 0.000 2.239 481 M HA 0.184 4.664 4.480 0.000 0.000 0.348 481 M C -0.541 175.967 176.300 0.346 0.000 1.239 481 M CA 0.579 55.904 55.300 0.040 0.000 1.114 481 M CB 0.345 32.683 32.600 -0.437 0.000 1.641 481 M HN 0.752 nan 8.290 nan 0.000 0.453 482 D N 2.627 123.192 120.400 0.276 0.000 2.970 482 D HA 0.256 4.896 4.640 0.000 0.000 0.230 482 D C -1.575 174.790 176.300 0.108 0.000 1.276 482 D CA -0.439 53.664 54.000 0.172 0.000 0.910 482 D CB 2.104 42.959 40.800 0.092 0.000 1.590 482 D HN 0.279 nan 8.370 nan 0.000 0.551 483 V N 3.021 122.931 119.914 -0.007 0.000 2.387 483 V HA 0.373 4.493 4.120 0.000 0.000 0.260 483 V C 1.088 177.111 176.094 -0.118 0.000 1.054 483 V CA -0.578 61.712 62.300 -0.017 0.000 0.967 483 V CB 0.274 32.053 31.823 -0.073 0.000 1.036 483 V HN 0.698 nan 8.190 nan 0.000 0.481 484 A N 4.888 127.672 122.820 -0.061 0.000 2.561 484 A HA 0.177 4.497 4.320 0.000 0.000 0.251 484 A C 1.042 178.546 177.584 -0.135 0.000 1.062 484 A CA 0.328 52.300 52.037 -0.107 0.000 0.761 484 A CB -0.437 18.535 19.000 -0.048 0.000 0.986 484 A HN 1.070 nan 8.150 nan 0.000 0.510 485 Q N 0.747 120.426 119.800 -0.202 0.000 2.481 485 Q HA -0.273 4.067 4.340 0.000 0.000 0.258 485 Q C 0.678 176.574 176.000 -0.173 0.000 0.961 485 Q CA 1.041 56.740 55.803 -0.174 0.000 1.121 485 Q CB -2.441 26.237 28.738 -0.100 0.000 1.503 485 Q HN 2.427 nan 8.270 nan 0.000 0.544 486 A N 0.211 122.861 122.820 -0.284 0.000 2.665 486 A HA -0.286 4.034 4.320 0.000 0.000 0.301 486 A C -0.055 177.506 177.584 -0.039 0.000 1.509 486 A CA 1.737 53.528 52.037 -0.410 0.000 0.789 486 A CB -1.718 17.013 19.000 -0.448 0.000 1.024 486 A HN 0.655 nan 8.150 nan 0.000 0.460 487 N N -0.640 118.060 118.700 0.001 0.000 2.617 487 N HA 0.479 5.219 4.740 0.000 0.000 0.263 487 N C -2.092 173.471 175.510 0.088 0.000 1.074 487 N CA -1.876 51.218 53.050 0.073 0.000 0.841 487 N CB 1.180 39.681 38.487 0.022 0.000 1.221 487 N HN -0.015 nan 8.380 nan 0.000 0.529 488 P HA -0.044 nan 4.420 nan 0.000 0.222 488 P C 0.908 178.265 177.300 0.095 0.000 1.147 488 P CA 0.884 64.073 63.100 0.148 0.000 0.790 488 P CB 0.361 32.158 31.700 0.163 0.000 0.780 489 S N -0.564 115.173 115.700 0.061 0.000 2.423 489 S HA -0.081 4.389 4.470 0.000 0.000 0.231 489 S C 1.634 176.234 174.600 0.001 0.000 1.014 489 S CA 0.746 58.961 58.200 0.025 0.000 0.965 489 S CB -0.873 62.338 63.200 0.018 0.000 0.785 489 S HN 0.049 nan 8.310 nan 0.000 0.495 490 L N 1.425 122.655 121.223 0.010 0.000 2.187 490 L HA -0.027 4.313 4.340 0.000 0.000 0.213 490 L C 1.134 177.991 176.870 -0.021 0.000 1.100 490 L CA 1.380 56.217 54.840 -0.005 0.000 0.765 490 L CB -1.018 41.043 42.059 0.002 0.000 0.904 490 L HN 0.376 nan 8.230 nan 0.000 0.437 491 Q N -0.144 119.652 119.800 -0.007 0.000 2.478 491 Q HA -0.239 4.101 4.340 0.000 0.000 0.286 491 Q C -0.023 176.001 176.000 0.041 0.000 1.299 491 Q CA 0.723 56.493 55.803 -0.054 0.000 0.826 491 Q CB -1.256 27.282 28.738 -0.334 0.000 1.199 491 Q HN 0.694 nan 8.270 nan 0.000 0.451 492 R N -0.809 119.745 120.500 0.091 0.000 2.584 492 R HA 0.710 5.050 4.340 0.000 0.000 0.276 492 R C -1.252 175.107 176.300 0.099 0.000 1.046 492 R CA -0.866 55.291 56.100 0.093 0.000 0.906 492 R CB 1.354 31.683 30.300 0.048 0.000 1.215 492 R HN 0.077 nan 8.270 nan 0.000 0.449 493 I N 5.351 125.982 120.570 0.101 0.000 2.378 493 I HA 0.456 4.626 4.170 0.000 0.000 0.291 493 I C 0.283 176.433 176.117 0.055 0.000 0.992 493 I CA -1.087 60.266 61.300 0.088 0.000 1.154 493 I CB 1.677 39.710 38.000 0.055 0.000 1.315 493 I HN 0.624 nan 8.210 nan 0.000 0.448 494 I N 4.423 125.033 120.570 0.067 0.000 3.170 494 I HA 0.637 4.807 4.170 0.000 0.000 0.312 494 I C -0.490 175.698 176.117 0.118 0.000 1.085 494 I CA -1.198 60.151 61.300 0.083 0.000 0.999 494 I CB 2.113 40.162 38.000 0.083 0.000 1.233 494 I HN 0.433 nan 8.210 nan 0.000 0.467 495 I N 0.590 121.249 120.570 0.148 0.000 2.428 495 I HA 0.624 4.794 4.170 0.000 0.000 0.296 495 I C -1.324 174.929 176.117 0.226 0.000 0.985 495 I CA -0.547 60.858 61.300 0.175 0.000 1.260 495 I CB 1.396 39.490 38.000 0.157 0.000 1.389 495 I HN 0.701 nan 8.210 nan 0.000 0.484 496 Y N 5.227 125.553 120.300 0.042 0.000 2.592 496 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 496 Y C -2.847 173.064 175.900 0.018 0.000 1.136 496 Y CA -2.172 55.941 58.100 0.022 0.000 1.042 496 Y CB 2.471 40.940 38.460 0.015 0.000 1.325 496 Y HN 0.454 nan 8.280 nan 0.000 0.457 497 P HA 0.145 nan 4.420 nan 0.000 0.265 497 P C -1.184 176.108 177.300 -0.013 0.000 1.187 497 P CA 0.308 63.283 63.100 -0.207 0.000 0.766 497 P CB 0.436 31.933 31.700 -0.339 0.000 0.820 498 A N 2.911 125.740 122.820 0.014 0.000 2.524 498 A HA 0.274 4.594 4.320 0.000 0.000 0.250 498 A C 1.296 178.913 177.584 0.054 0.000 1.078 498 A CA 0.803 52.872 52.037 0.054 0.000 0.761 498 A CB -0.587 18.435 19.000 0.036 0.000 1.012 498 A HN 0.669 nan 8.150 nan 0.000 0.500 499 T N -0.877 113.724 114.554 0.078 0.000 2.964 499 T HA 0.443 4.793 4.350 0.000 0.000 0.249 499 T C 1.382 176.104 174.700 0.037 0.000 1.000 499 T CA 1.018 63.155 62.100 0.062 0.000 0.992 499 T CB 0.103 69.021 68.868 0.084 0.000 1.087 499 T HN 2.323 nan 8.240 nan 0.000 0.489 500 G N 1.698 110.520 108.800 0.036 0.000 2.176 500 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 500 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 500 G C -0.073 174.831 174.900 0.006 0.000 0.979 500 G CA -0.035 45.080 45.100 0.025 0.000 0.641 500 G HN 0.663 nan 8.290 nan 0.000 0.530 501 N N 0.906 119.600 118.700 -0.010 0.000 2.354 501 N HA 0.461 5.201 4.740 0.000 0.000 0.246 501 N C -1.099 174.371 175.510 -0.067 0.000 1.285 501 N CA -1.138 51.889 53.050 -0.037 0.000 0.925 501 N CB 0.578 39.026 38.487 -0.064 0.000 1.174 501 N HN -0.025 nan 8.380 nan 0.000 0.478 502 P HA -0.109 nan 4.420 nan 0.000 0.218 502 P C 0.394 177.622 177.300 -0.120 0.000 1.149 502 P CA 1.088 64.190 63.100 0.004 0.000 0.817 502 P CB 0.039 31.852 31.700 0.188 0.000 0.785 503 N N -0.711 117.715 118.700 -0.457 0.000 2.515 503 N HA -0.108 4.632 4.740 0.000 0.000 0.191 503 N C 0.910 176.160 175.510 -0.433 0.000 1.182 503 N CA 0.724 53.320 53.050 -0.757 0.000 0.879 503 N CB -0.545 37.334 38.487 -1.012 0.000 0.984 503 N HN 0.299 nan 8.380 nan 0.000 0.453 504 Q N -0.646 118.983 119.800 -0.285 0.000 2.139 504 Q HA 0.307 4.647 4.340 0.000 0.000 0.219 504 Q C -0.352 175.539 176.000 -0.181 0.000 0.805 504 Q CA -0.211 55.526 55.803 -0.110 0.000 1.024 504 Q CB 0.720 29.478 28.738 0.033 0.000 1.163 504 Q HN 0.238 nan 8.270 nan 0.000 0.485 505 M N 0.396 119.738 119.600 -0.429 0.000 2.238 505 M HA 0.350 4.830 4.480 0.000 0.000 0.350 505 M C -1.196 174.781 176.300 -0.538 0.000 1.138 505 M CA 0.122 55.252 55.300 -0.283 0.000 1.040 505 M CB 0.594 33.112 32.600 -0.137 0.000 1.639 505 M HN 0.052 nan 8.290 nan 0.000 0.451 506 W N 3.341 124.682 121.300 0.069 0.000 3.062 506 W HA 0.706 5.366 4.660 -0.000 0.000 0.336 506 W C -1.412 175.189 176.519 0.138 0.000 1.224 506 W CA -0.684 56.712 57.345 0.086 0.000 1.159 506 W CB 1.334 30.813 29.460 0.031 0.000 1.454 506 W HN 0.453 nan 8.180 nan 0.000 0.569 507 L N 4.047 125.526 121.223 0.427 0.000 2.596 507 L HA 0.530 4.870 4.340 0.000 0.000 0.265 507 L C -2.736 174.326 176.870 0.320 0.000 0.962 507 L CA -1.872 53.163 54.840 0.326 0.000 0.891 507 L CB 1.809 44.011 42.059 0.238 0.000 1.248 507 L HN 0.033 nan 8.230 nan 0.000 0.410 508 P HA 0.346 nan 4.420 nan 0.000 0.286 508 P C -1.265 176.098 177.300 0.104 0.000 1.269 508 P CA -0.150 63.008 63.100 0.097 0.000 0.787 508 P CB 1.720 33.341 31.700 -0.132 0.000 0.920 509 V N 5.770 125.774 119.914 0.151 0.000 2.709 509 V HA 0.402 4.522 4.120 0.000 0.000 0.308 509 V C -2.029 174.129 176.094 0.107 0.000 1.062 509 V CA -2.096 60.298 62.300 0.156 0.000 0.901 509 V CB 2.103 34.104 31.823 0.297 0.000 1.003 509 V HN 0.499 nan 8.190 nan 0.000 0.425 510 P HA 0.000 nan 4.420 nan 0.000 0.216 510 P CA 0.000 63.128 63.100 0.046 0.000 0.800 510 P CB 0.000 31.715 31.700 0.025 0.000 0.726