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 2qq7_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG XFGEVWMGTW NGTTRVAIKT LXXXXXXXXX DATA SEQUENCE XXQEAQVMKK LRHEKLVQLY AVVSEEPIYI VMEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLXXXXXX XXXXXXXXPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.634 176.600 0.056 0.000 0.988 257 K CA 0.000 56.313 56.287 0.044 0.000 0.838 257 K CB 0.000 32.523 32.500 0.038 0.000 1.064 258 D N 0.896 121.347 120.400 0.085 0.000 2.414 258 D HA 0.551 4.952 4.640 -0.398 0.000 0.259 258 D C 1.288 177.641 176.300 0.088 0.000 1.269 258 D CA 0.244 54.303 54.000 0.098 0.000 1.028 258 D CB 0.935 41.824 40.800 0.148 0.000 1.093 258 D HN 0.753 nan 8.370 nan 0.000 0.545 259 A N -1.171 121.670 122.820 0.034 0.000 2.235 259 A HA 0.040 4.121 4.320 -0.398 0.000 0.208 259 A C 1.443 178.980 177.584 -0.079 0.000 1.172 259 A CA -0.034 51.974 52.037 -0.047 0.000 0.786 259 A CB -1.102 17.820 19.000 -0.130 0.000 0.804 259 A HN 0.640 nan 8.150 nan 0.000 0.479 260 W N 0.067 121.388 121.300 0.036 0.000 2.770 260 W HA 0.176 4.604 4.660 -0.387 0.000 0.256 260 W C 0.930 177.470 176.519 0.034 0.000 1.291 260 W CA 0.215 57.582 57.345 0.037 0.000 1.396 260 W CB 0.231 29.700 29.460 0.015 0.000 1.114 260 W HN 0.268 nan 8.180 nan 0.000 0.637 261 E N 1.808 122.143 120.200 0.225 0.000 2.413 261 E HA 0.207 4.318 4.350 -0.398 0.000 0.263 261 E C -0.117 176.564 176.600 0.137 0.000 1.015 261 E CA 0.246 56.733 56.400 0.145 0.000 0.916 261 E CB 0.175 29.935 29.700 0.099 0.000 0.947 261 E HN 0.232 nan 8.360 nan 0.000 0.440 262 I N 0.129 120.771 120.570 0.122 0.000 3.074 262 I HA 0.670 4.601 4.170 -0.398 0.000 0.310 262 I C -2.510 173.671 176.117 0.106 0.000 1.153 262 I CA -2.914 58.476 61.300 0.150 0.000 0.993 262 I CB 2.196 40.332 38.000 0.227 0.000 1.237 262 I HN 0.294 nan 8.210 nan 0.000 0.443 263 P HA 0.398 nan 4.420 nan 0.000 0.279 263 P C -0.147 177.210 177.300 0.095 0.000 1.239 263 P CA -0.586 62.563 63.100 0.082 0.000 0.789 263 P CB 0.887 32.634 31.700 0.079 0.000 0.933 264 R N 1.804 122.334 120.500 0.051 0.000 2.105 264 R HA -0.187 3.914 4.340 -0.398 0.000 0.239 264 R C 1.326 177.687 176.300 0.101 0.000 1.135 264 R CA 1.520 57.659 56.100 0.064 0.000 0.967 264 R CB -0.675 29.612 30.300 -0.022 0.000 0.861 264 R HN 0.492 nan 8.270 nan 0.000 0.442 265 E N 1.252 121.497 120.200 0.075 0.000 2.209 265 E HA -0.161 3.950 4.350 -0.398 0.000 0.196 265 E C 1.916 178.578 176.600 0.104 0.000 0.993 265 E CA 1.645 58.089 56.400 0.073 0.000 0.819 265 E CB -0.155 29.575 29.700 0.050 0.000 0.745 265 E HN 0.426 nan 8.360 nan 0.000 0.477 266 S N -0.145 115.645 115.700 0.151 0.000 2.603 266 S HA 0.007 4.238 4.470 -0.398 0.000 0.229 266 S C 0.571 175.352 174.600 0.303 0.000 0.972 266 S CA 0.122 58.459 58.200 0.227 0.000 0.935 266 S CB -0.140 63.252 63.200 0.320 0.000 0.769 266 S HN 0.074 nan 8.310 nan 0.000 0.536 267 L N 1.424 122.771 121.223 0.208 0.000 2.313 267 L HA 0.683 4.784 4.340 -0.398 0.000 0.283 267 L C 0.423 177.347 176.870 0.089 0.000 1.013 267 L CA -0.707 54.228 54.840 0.160 0.000 0.816 267 L CB 1.733 43.861 42.059 0.115 0.000 1.236 267 L HN 0.180 nan 8.230 nan 0.000 0.419 268 R N 4.133 124.674 120.500 0.068 0.000 2.332 268 R HA 0.558 4.660 4.340 -0.398 0.000 0.306 268 R C -0.864 175.427 176.300 -0.016 0.000 1.117 268 R CA -0.659 55.456 56.100 0.024 0.000 1.108 268 R CB 0.003 30.329 30.300 0.042 0.000 1.126 268 R HN 0.493 nan 8.270 nan 0.000 0.548 269 L N 1.403 122.560 121.223 -0.110 0.000 2.499 269 L HA 0.191 4.292 4.340 -0.398 0.000 0.273 269 L C 1.341 178.213 176.870 0.002 0.000 1.195 269 L CA 0.747 55.480 54.840 -0.179 0.000 0.882 269 L CB 1.092 42.771 42.059 -0.634 0.000 1.133 269 L HN 0.861 nan 8.230 nan 0.000 0.483 270 E N 1.420 121.809 120.200 0.315 0.000 3.100 270 E HA 0.312 4.423 4.350 -0.398 0.000 0.191 270 E C -0.881 175.978 176.600 0.432 0.000 1.097 270 E CA 0.016 56.593 56.400 0.296 0.000 1.339 270 E CB 0.964 30.748 29.700 0.139 0.000 1.330 270 E HN 0.312 nan 8.360 nan 0.000 0.511 271 V N 1.567 121.671 119.914 0.316 0.000 2.823 271 V HA 0.341 4.223 4.120 -0.398 0.000 0.312 271 V C -0.504 175.275 176.094 -0.527 0.000 1.072 271 V CA -0.938 61.325 62.300 -0.061 0.000 0.937 271 V CB 1.820 33.615 31.823 -0.047 0.000 1.013 271 V HN 0.076 nan 8.190 nan 0.000 0.430 272 K N 1.627 121.486 120.400 -0.902 0.000 2.098 272 K HA 0.602 4.684 4.320 -0.398 0.000 0.257 272 K C -0.022 176.296 176.600 -0.470 0.000 0.999 272 K CA -0.385 55.249 56.287 -1.088 0.000 0.924 272 K CB 1.048 32.949 32.500 -0.999 0.000 1.028 272 K HN 0.610 nan 8.250 nan 0.000 0.466 273 L N 0.509 121.522 121.223 -0.351 0.000 2.641 273 L HA 0.317 4.418 4.340 -0.398 0.000 0.207 273 L C 0.541 177.358 176.870 -0.088 0.000 1.049 273 L CA 0.209 54.966 54.840 -0.139 0.000 0.866 273 L CB 1.008 43.046 42.059 -0.034 0.000 1.264 273 L HN 0.939 nan 8.230 nan 0.000 0.483 274 G N 0.580 109.331 108.800 -0.083 0.000 2.491 274 G HA2 0.314 4.035 3.960 -0.398 0.000 0.232 274 G HA3 0.314 4.035 3.960 -0.398 0.000 0.232 274 G C -0.661 174.177 174.900 -0.103 0.000 1.609 274 G CA -0.034 45.011 45.100 -0.092 0.000 0.880 274 G HN 0.298 nan 8.290 nan 0.000 0.515 275 Q N -0.925 118.818 119.800 -0.094 0.000 2.451 275 Q HA 1.040 5.142 4.340 -0.398 0.000 0.281 275 Q C 0.218 176.056 176.000 -0.270 0.000 1.099 275 Q CA -0.181 55.538 55.803 -0.139 0.000 0.806 275 Q CB 2.502 31.174 28.738 -0.110 0.000 1.419 275 Q HN 2.196 nan 8.270 nan 0.000 0.427 279 G N 0.828 109.515 108.800 -0.190 0.000 2.350 279 G HA2 0.466 4.188 3.960 -0.398 0.000 0.282 279 G HA3 0.466 4.188 3.960 -0.398 0.000 0.282 279 G C -1.163 173.726 174.900 -0.019 0.000 1.314 279 G CA 0.080 45.195 45.100 0.024 0.000 0.915 279 G HN 0.583 nan 8.290 nan 0.000 0.499 280 E N -1.597 118.715 120.200 0.186 0.000 2.376 280 E HA 0.699 4.810 4.350 -0.398 0.000 0.254 280 E C -0.199 176.611 176.600 0.350 0.000 1.213 280 E CA 0.035 56.571 56.400 0.225 0.000 0.945 280 E CB 1.378 31.327 29.700 0.415 0.000 1.057 280 E HN 1.687 nan 8.360 nan 0.000 0.479 281 V N 0.414 120.464 119.914 0.227 0.000 2.569 281 V HA 0.507 4.389 4.120 -0.398 0.000 0.301 281 V C -1.517 174.635 176.094 0.098 0.000 1.044 281 V CA -0.767 61.671 62.300 0.230 0.000 0.874 281 V CB 1.152 33.088 31.823 0.187 0.000 1.002 281 V HN 0.834 nan 8.190 nan 0.000 0.424 282 W N 4.127 125.421 121.300 -0.011 0.000 2.689 282 W HA 0.753 5.173 4.660 -0.401 0.000 0.340 282 W C 0.194 176.697 176.519 -0.027 0.000 1.060 282 W CA -0.700 56.626 57.345 -0.032 0.000 1.218 282 W CB 1.966 31.373 29.460 -0.087 0.000 1.410 282 W HN 0.559 nan 8.180 nan 0.000 0.528 283 M N 2.650 122.344 119.600 0.157 0.000 2.255 283 M HA 0.794 5.035 4.480 -0.398 0.000 0.336 283 M C 0.147 176.486 176.300 0.066 0.000 1.135 283 M CA 0.586 55.899 55.300 0.021 0.000 1.145 283 M CB 0.887 33.396 32.600 -0.151 0.000 1.473 283 M HN 0.514 nan 8.290 nan 0.000 0.462 284 G N 1.289 110.074 108.800 -0.026 0.000 2.600 284 G HA2 0.666 4.387 3.960 -0.398 0.000 0.293 284 G HA3 0.666 4.387 3.960 -0.398 0.000 0.293 284 G C -1.743 173.173 174.900 0.026 0.000 1.408 284 G CA -0.704 44.408 45.100 0.020 0.000 0.782 284 G HN 0.755 nan 8.290 nan 0.000 0.482 285 T N -0.937 113.661 114.554 0.074 0.000 2.901 285 T HA 0.638 4.749 4.350 -0.398 0.000 0.293 285 T C -2.003 172.849 174.700 0.253 0.000 1.084 285 T CA -0.372 61.809 62.100 0.134 0.000 1.008 285 T CB 2.460 71.381 68.868 0.090 0.000 1.170 285 T HN 0.679 nan 8.240 nan 0.000 0.509 286 W N 2.367 123.690 121.300 0.040 0.000 2.968 286 W HA 0.443 4.867 4.660 -0.394 0.000 0.337 286 W C -0.633 175.902 176.519 0.026 0.000 1.060 286 W CA -1.230 56.145 57.345 0.049 0.000 1.240 286 W CB 0.095 29.608 29.460 0.087 0.000 1.370 286 W HN 0.751 nan 8.180 nan 0.000 0.459 287 N N 3.751 122.460 118.700 0.015 0.000 2.727 287 N HA -0.210 4.291 4.740 -0.398 0.000 0.249 287 N C 1.181 176.638 175.510 -0.087 0.000 1.048 287 N CA 2.277 55.230 53.050 -0.160 0.000 0.714 287 N CB -1.294 36.915 38.487 -0.463 0.000 0.959 287 N HN 1.347 nan 8.380 nan 0.000 0.544 288 G N -1.465 107.337 108.800 0.004 0.000 2.413 288 G HA2 -0.444 3.277 3.960 -0.398 0.000 0.259 288 G HA3 -0.444 3.277 3.960 -0.398 0.000 0.259 288 G C 0.894 175.793 174.900 -0.003 0.000 1.003 288 G CA 1.852 46.955 45.100 0.006 0.000 0.629 288 G HN 0.635 nan 8.290 nan 0.000 0.548 289 T N -0.138 114.396 114.554 -0.034 0.000 2.990 289 T HA 0.345 4.457 4.350 -0.398 0.000 0.249 289 T C 0.873 175.574 174.700 0.000 0.000 1.039 289 T CA 1.718 63.797 62.100 -0.036 0.000 1.036 289 T CB 0.114 68.932 68.868 -0.083 0.000 0.994 289 T HN 0.446 nan 8.240 nan 0.000 0.489 290 T N 2.644 117.224 114.554 0.043 0.000 2.756 290 T HA 0.444 4.556 4.350 -0.398 0.000 0.290 290 T C -0.296 174.534 174.700 0.216 0.000 0.985 290 T CA -0.636 61.545 62.100 0.134 0.000 0.955 290 T CB 1.616 70.591 68.868 0.179 0.000 0.930 290 T HN 0.222 nan 8.240 nan 0.000 0.451 291 R N 3.097 123.697 120.500 0.167 0.000 2.401 291 R HA 0.433 4.534 4.340 -0.398 0.000 0.299 291 R C -0.107 176.328 176.300 0.224 0.000 1.064 291 R CA -0.227 55.946 56.100 0.121 0.000 1.000 291 R CB 0.019 30.346 30.300 0.044 0.000 0.973 291 R HN 0.597 nan 8.270 nan 0.000 0.438 292 V N 0.534 120.540 119.914 0.153 0.000 3.156 292 V HA 0.943 4.824 4.120 -0.398 0.000 0.310 292 V C -1.055 175.086 176.094 0.079 0.000 1.234 292 V CA -0.856 61.551 62.300 0.178 0.000 1.065 292 V CB 1.768 33.718 31.823 0.211 0.000 1.088 292 V HN 0.864 nan 8.190 nan 0.000 0.451 293 A N 1.212 124.074 122.820 0.070 0.000 2.355 293 A HA 0.948 5.030 4.320 -0.398 0.000 0.317 293 A C -1.031 176.550 177.584 -0.006 0.000 1.094 293 A CA -0.628 51.462 52.037 0.089 0.000 0.764 293 A CB 1.093 20.180 19.000 0.145 0.000 1.230 293 A HN 0.946 nan 8.150 nan 0.000 0.448 294 I N 1.466 122.044 120.570 0.012 0.000 2.466 294 I HA 0.360 4.292 4.170 -0.398 0.000 0.289 294 I C 0.108 176.221 176.117 -0.007 0.000 1.026 294 I CA -0.229 61.028 61.300 -0.073 0.000 1.078 294 I CB 2.105 39.959 38.000 -0.244 0.000 1.249 294 I HN 0.589 nan 8.210 nan 0.000 0.429 295 K N 5.635 126.020 120.400 -0.025 0.000 2.266 295 K HA 0.355 4.436 4.320 -0.398 0.000 0.274 295 K C -0.144 176.512 176.600 0.092 0.000 1.090 295 K CA -0.314 55.997 56.287 0.039 0.000 0.925 295 K CB 0.706 33.153 32.500 -0.089 0.000 1.225 295 K HN 0.817 nan 8.250 nan 0.000 0.458 296 T N -0.449 114.215 114.554 0.183 0.000 2.899 296 T HA 0.516 4.627 4.350 -0.398 0.000 0.295 296 T C 0.519 175.397 174.700 0.297 0.000 1.033 296 T CA -0.868 61.383 62.100 0.252 0.000 1.084 296 T CB 1.028 70.026 68.868 0.216 0.000 0.979 296 T HN 0.299 nan 8.240 nan 0.000 0.532 310 E N 0.626 120.757 120.200 -0.114 0.000 2.017 310 E HA 0.135 4.246 4.350 -0.398 0.000 0.193 310 E C 1.191 177.679 176.600 -0.188 0.000 0.997 310 E CA 1.451 57.778 56.400 -0.122 0.000 0.804 310 E CB -0.243 29.378 29.700 -0.132 0.000 0.757 310 E HN 1.559 nan 8.360 nan 0.000 0.448 311 A N 0.622 123.311 122.820 -0.219 0.000 2.532 311 A HA 0.011 4.093 4.320 -0.398 0.000 0.269 311 A C 0.470 177.917 177.584 -0.229 0.000 1.079 311 A CA 1.119 52.990 52.037 -0.276 0.000 0.800 311 A CB -0.196 18.648 19.000 -0.261 0.000 1.000 311 A HN 0.595 nan 8.150 nan 0.000 0.522 312 Q N 1.414 121.059 119.800 -0.257 0.000 6.207 312 Q HA 0.052 4.153 4.340 -0.398 0.000 0.310 312 Q C 0.676 176.603 176.000 -0.123 0.000 0.834 312 Q CA 1.515 57.215 55.803 -0.172 0.000 0.718 312 Q CB -0.767 27.914 28.738 -0.095 0.000 0.674 312 Q HN 1.418 nan 8.270 nan 0.000 0.711 313 V N -0.282 119.580 119.914 -0.087 0.000 0.689 313 V HA -0.478 3.404 4.120 -0.398 0.000 0.092 313 V C 1.433 177.336 176.094 -0.319 0.000 0.794 313 V CA 2.058 64.256 62.300 -0.170 0.000 3.101 313 V CB -1.739 30.012 31.823 -0.120 0.000 0.198 313 V HN 0.490 nan 8.190 nan 0.000 0.106 314 M N 0.442 119.808 119.600 -0.390 0.000 2.617 314 M HA -0.121 4.120 4.480 -0.398 0.000 0.258 314 M C 1.808 177.827 176.300 -0.467 0.000 1.067 314 M CA 1.756 56.776 55.300 -0.467 0.000 1.057 314 M CB -1.554 30.786 32.600 -0.432 0.000 1.397 314 M HN 0.663 nan 8.290 nan 0.000 0.499 315 K N -0.580 119.536 120.400 -0.473 0.000 2.167 315 K HA -0.099 3.982 4.320 -0.398 0.000 0.203 315 K C 1.786 178.353 176.600 -0.054 0.000 1.052 315 K CA 0.863 56.879 56.287 -0.451 0.000 0.956 315 K CB 0.113 32.350 32.500 -0.437 0.000 0.735 315 K HN 0.144 nan 8.250 nan 0.000 0.451 316 K N 0.339 120.687 120.400 -0.088 0.000 2.367 316 K HA 0.192 4.273 4.320 -0.398 0.000 0.194 316 K C -0.378 176.203 176.600 -0.030 0.000 1.027 316 K CA 0.005 56.296 56.287 0.006 0.000 1.075 316 K CB 0.491 33.022 32.500 0.050 0.000 0.845 316 K HN -0.048 nan 8.250 nan 0.000 0.529 317 L N 1.150 122.293 121.223 -0.134 0.000 2.313 317 L HA 0.463 4.564 4.340 -0.398 0.000 0.283 317 L C -0.403 176.469 176.870 0.004 0.000 1.013 317 L CA -0.706 54.113 54.840 -0.034 0.000 0.816 317 L CB 1.658 43.544 42.059 -0.289 0.000 1.236 317 L HN -0.098 nan 8.230 nan 0.000 0.419 318 R N 3.549 124.098 120.500 0.080 0.000 2.521 318 R HA 0.384 4.486 4.340 -0.398 0.000 0.295 318 R C -1.688 174.351 176.300 -0.434 0.000 1.183 318 R CA -0.507 55.534 56.100 -0.099 0.000 0.957 318 R CB 0.983 31.297 30.300 0.022 0.000 1.171 318 R HN 0.673 nan 8.270 nan 0.000 0.494 319 H N 2.221 120.955 119.070 -0.559 0.000 2.974 319 H HA 0.060 4.380 4.556 -0.394 0.000 0.366 319 H C -0.037 175.123 175.328 -0.281 0.000 1.155 319 H CA -0.304 55.370 56.048 -0.623 0.000 1.186 319 H CB 2.327 31.478 29.762 -1.019 0.000 1.799 319 H HN 0.707 nan 8.280 nan 0.000 0.541 320 E N 1.957 121.822 120.200 -0.559 0.000 2.171 320 E HA -0.160 3.952 4.350 -0.398 0.000 0.197 320 E C 0.261 176.840 176.600 -0.034 0.000 0.997 320 E CA 1.064 57.302 56.400 -0.271 0.000 0.810 320 E CB 0.357 29.844 29.700 -0.356 0.000 0.738 320 E HN 0.297 nan 8.360 nan 0.000 0.467 321 K N 0.079 120.611 120.400 0.221 0.000 2.440 321 K HA 0.186 4.267 4.320 -0.398 0.000 0.206 321 K C -0.628 176.048 176.600 0.127 0.000 1.025 321 K CA -0.162 56.231 56.287 0.176 0.000 1.135 321 K CB 0.510 33.124 32.500 0.190 0.000 0.856 321 K HN 0.009 nan 8.250 nan 0.000 0.502 322 L N 0.665 121.950 121.223 0.104 0.000 2.341 322 L HA 0.287 4.389 4.340 -0.398 0.000 0.278 322 L C -0.241 176.634 176.870 0.009 0.000 1.005 322 L CA -0.862 54.020 54.840 0.071 0.000 0.818 322 L CB 1.942 44.015 42.059 0.023 0.000 1.259 322 L HN -0.226 nan 8.230 nan 0.000 0.418 323 V N 2.979 122.899 119.914 0.011 0.000 2.509 323 V HA -0.016 3.865 4.120 -0.398 0.000 0.297 323 V C 0.419 176.459 176.094 -0.091 0.000 1.014 323 V CA -0.096 62.177 62.300 -0.045 0.000 1.127 323 V CB 0.539 32.335 31.823 -0.045 0.000 0.925 323 V HN 0.782 nan 8.190 nan 0.000 0.480 324 Q N 4.281 124.025 119.800 -0.093 0.000 2.288 324 Q HA 0.363 4.464 4.340 -0.398 0.000 0.258 324 Q C -0.688 175.225 176.000 -0.145 0.000 0.957 324 Q CA -0.372 55.399 55.803 -0.053 0.000 0.919 324 Q CB 1.242 30.050 28.738 0.116 0.000 1.185 324 Q HN 0.657 nan 8.270 nan 0.000 0.408 325 L N 5.265 126.415 121.223 -0.123 0.000 2.490 325 L HA 0.004 4.105 4.340 -0.398 0.000 0.274 325 L C -0.437 176.597 176.870 0.272 0.000 1.201 325 L CA 0.946 55.698 54.840 -0.147 0.000 0.869 325 L CB 0.183 41.976 42.059 -0.444 0.000 1.123 325 L HN 0.777 nan 8.230 nan 0.000 0.484 326 Y N 3.789 124.117 120.300 0.048 0.000 2.609 326 Y HA 0.646 4.962 4.550 -0.390 0.000 0.281 326 Y C 0.744 176.752 175.900 0.180 0.000 1.132 326 Y CA -0.057 58.128 58.100 0.141 0.000 1.264 326 Y CB -0.177 38.196 38.460 -0.145 0.000 1.325 326 Y HN 0.666 nan 8.280 nan 0.000 0.514 327 A N -0.270 122.638 122.820 0.147 0.000 2.590 327 A HA 0.602 4.683 4.320 -0.398 0.000 0.294 327 A C -1.628 175.955 177.584 -0.001 0.000 1.046 327 A CA -0.187 51.909 52.037 0.098 0.000 0.684 327 A CB 0.675 19.510 19.000 -0.275 0.000 1.279 327 A HN 0.158 nan 8.150 nan 0.000 0.415 328 V N -1.067 118.887 119.914 0.066 0.000 2.914 328 V HA 0.924 4.805 4.120 -0.398 0.000 0.314 328 V C -0.857 175.259 176.094 0.037 0.000 1.084 328 V CA -0.812 61.497 62.300 0.015 0.000 0.963 328 V CB 1.744 33.557 31.823 -0.016 0.000 1.025 328 V HN 1.074 nan 8.190 nan 0.000 0.432 329 V N 4.421 124.347 119.914 0.021 0.000 2.313 329 V HA 0.559 4.440 4.120 -0.398 0.000 0.278 329 V C 1.793 177.862 176.094 -0.041 0.000 1.017 329 V CA 0.616 62.907 62.300 -0.015 0.000 0.823 329 V CB 0.314 32.095 31.823 -0.070 0.000 1.010 329 V HN 1.361 nan 8.190 nan 0.000 0.443 330 S N 4.175 119.860 115.700 -0.025 0.000 2.434 330 S HA -0.242 3.989 4.470 -0.398 0.000 0.250 330 S C 1.054 175.631 174.600 -0.039 0.000 1.102 330 S CA 2.731 60.919 58.200 -0.021 0.000 1.104 330 S CB -0.063 63.127 63.200 -0.016 0.000 0.957 330 S HN 0.884 nan 8.310 nan 0.000 0.456 331 E N -0.336 119.821 120.200 -0.070 0.000 2.738 331 E HA 0.487 4.598 4.350 -0.398 0.000 0.347 331 E C -0.596 175.937 176.600 -0.112 0.000 1.077 331 E CA 0.505 56.857 56.400 -0.079 0.000 0.755 331 E CB 0.041 29.694 29.700 -0.078 0.000 1.576 331 E HN 0.423 nan 8.360 nan 0.000 0.379 332 E N 4.402 124.555 120.200 -0.080 0.000 2.729 332 E HA 0.159 4.270 4.350 -0.398 0.000 0.246 332 E C -2.075 174.459 176.600 -0.110 0.000 0.984 332 E CA -0.364 55.988 56.400 -0.080 0.000 0.951 332 E CB -0.659 29.015 29.700 -0.044 0.000 0.914 332 E HN 0.386 nan 8.360 nan 0.000 0.509 333 P HA 0.474 nan 4.420 nan 0.000 0.294 333 P C -0.582 176.587 177.300 -0.217 0.000 1.294 333 P CA -0.648 62.371 63.100 -0.135 0.000 0.827 333 P CB 0.889 32.530 31.700 -0.099 0.000 0.992 334 I N 3.535 124.057 120.570 -0.080 0.000 2.396 334 I HA 0.162 4.094 4.170 -0.398 0.000 0.289 334 I C 0.334 176.513 176.117 0.103 0.000 1.056 334 I CA -0.391 60.880 61.300 -0.048 0.000 1.365 334 I CB -0.031 37.964 38.000 -0.010 0.000 1.407 334 I HN 0.273 nan 8.210 nan 0.000 0.509 335 Y N 6.382 126.658 120.300 -0.040 0.000 2.361 335 Y HA 0.591 4.901 4.550 -0.399 0.000 0.332 335 Y C 0.121 175.974 175.900 -0.078 0.000 1.101 335 Y CA -1.221 56.847 58.100 -0.053 0.000 1.137 335 Y CB 1.778 40.199 38.460 -0.066 0.000 1.207 335 Y HN 0.334 nan 8.280 nan 0.000 0.463 336 I N 3.322 123.929 120.570 0.063 0.000 2.433 336 I HA 0.367 4.298 4.170 -0.398 0.000 0.292 336 I C -0.984 175.075 176.117 -0.097 0.000 1.001 336 I CA -0.904 60.365 61.300 -0.052 0.000 1.119 336 I CB 1.767 39.702 38.000 -0.108 0.000 1.289 336 I HN 0.211 nan 8.210 nan 0.000 0.438 337 V N 6.994 126.824 119.914 -0.140 0.000 2.459 337 V HA 0.587 4.468 4.120 -0.398 0.000 0.295 337 V C 0.043 175.994 176.094 -0.238 0.000 1.029 337 V CA -0.412 61.773 62.300 -0.191 0.000 0.874 337 V CB 1.629 33.277 31.823 -0.292 0.000 0.985 337 V HN 0.676 nan 8.190 nan 0.000 0.438 338 M N 1.947 121.353 119.600 -0.323 0.000 2.618 338 M HA 0.462 4.704 4.480 -0.398 0.000 0.281 338 M C -0.332 175.486 176.300 -0.803 0.000 1.267 338 M CA -0.689 54.288 55.300 -0.539 0.000 0.845 338 M CB 2.496 34.914 32.600 -0.302 0.000 1.732 338 M HN 0.712 nan 8.290 nan 0.000 0.461 339 E N 1.264 120.855 120.200 -1.016 0.000 2.568 339 E HA -0.120 3.992 4.350 -0.398 0.000 0.262 339 E C -1.689 174.822 176.600 -0.148 0.000 0.961 339 E CA 0.411 56.487 56.400 -0.540 0.000 0.945 339 E CB 0.541 30.091 29.700 -0.250 0.000 0.924 339 E HN 0.450 nan 8.360 nan 0.000 0.467 340 Y N 5.816 126.060 120.300 -0.093 0.000 2.327 340 Y HA 0.225 4.539 4.550 -0.394 0.000 0.336 340 Y C -0.659 175.231 175.900 -0.016 0.000 1.035 340 Y CA -0.933 57.147 58.100 -0.034 0.000 1.165 340 Y CB 0.738 39.212 38.460 0.023 0.000 1.181 340 Y HN 0.413 nan 8.280 nan 0.000 0.494 341 M N 6.184 125.419 119.600 -0.609 0.000 2.055 341 M HA 0.152 4.393 4.480 -0.398 0.000 0.347 341 M C 1.064 176.882 176.300 -0.803 0.000 1.123 341 M CA -0.195 54.780 55.300 -0.542 0.000 1.035 341 M CB 0.879 33.306 32.600 -0.289 0.000 1.484 341 M HN 0.851 nan 8.290 nan 0.000 0.428 342 S N 1.899 117.229 115.700 -0.617 0.000 2.453 342 S HA -0.003 4.228 4.470 -0.398 0.000 0.231 342 S C 1.160 175.652 174.600 -0.179 0.000 1.005 342 S CA 0.693 58.629 58.200 -0.439 0.000 0.949 342 S CB 0.155 63.307 63.200 -0.080 0.000 0.774 342 S HN 0.532 nan 8.310 nan 0.000 0.510 343 K N 1.308 121.608 120.400 -0.166 0.000 2.358 343 K HA 0.375 4.456 4.320 -0.398 0.000 0.200 343 K C 1.281 177.874 176.600 -0.012 0.000 1.030 343 K CA 0.519 56.786 56.287 -0.033 0.000 1.097 343 K CB 0.049 32.492 32.500 -0.095 0.000 0.862 343 K HN 0.518 nan 8.250 nan 0.000 0.534 344 G N 1.396 110.138 108.800 -0.096 0.000 2.642 344 G HA2 -0.302 3.420 3.960 -0.398 0.000 0.231 344 G HA3 -0.302 3.420 3.960 -0.398 0.000 0.231 344 G C 0.212 175.084 174.900 -0.047 0.000 1.338 344 G CA -0.453 44.619 45.100 -0.047 0.000 0.883 344 G HN 0.366 nan 8.290 nan 0.000 0.570 345 C N -0.789 118.509 119.300 -0.004 0.000 2.605 345 C HA 0.690 4.912 4.460 -0.398 0.000 0.404 345 C C 2.146 177.151 174.990 0.026 0.000 1.284 345 C CA 0.055 59.069 59.018 -0.006 0.000 2.199 345 C CB 0.573 28.315 27.740 0.004 0.000 2.647 345 C HN 1.499 nan 8.230 nan 0.000 0.604 346 L N 2.465 123.689 121.223 0.003 0.000 2.046 346 L HA -0.072 4.029 4.340 -0.398 0.000 0.208 346 L C 2.283 179.225 176.870 0.120 0.000 1.077 346 L CA 1.533 56.398 54.840 0.040 0.000 0.747 346 L CB -0.830 41.230 42.059 0.002 0.000 0.896 346 L HN 0.921 nan 8.230 nan 0.000 0.432 347 L N -0.489 120.782 121.223 0.080 0.000 1.978 347 L HA -0.347 3.754 4.340 -0.398 0.000 0.218 347 L C 2.259 179.190 176.870 0.101 0.000 1.075 347 L CA 2.326 57.219 54.840 0.088 0.000 0.767 347 L CB -0.675 41.417 42.059 0.056 0.000 0.890 347 L HN 0.374 nan 8.230 nan 0.000 0.434 348 D N -0.767 119.690 120.400 0.096 0.000 2.133 348 D HA -0.256 4.145 4.640 -0.398 0.000 0.195 348 D C 1.831 178.207 176.300 0.127 0.000 0.997 348 D CA 1.322 55.378 54.000 0.093 0.000 0.840 348 D CB -0.344 40.503 40.800 0.079 0.000 0.947 348 D HN 0.293 nan 8.370 nan 0.000 0.452 349 F N 0.758 120.714 119.950 0.009 0.000 2.102 349 F HA -0.097 4.193 4.527 -0.394 0.000 0.298 349 F C 2.110 177.922 175.800 0.021 0.000 1.105 349 F CA 1.135 59.144 58.000 0.015 0.000 1.239 349 F CB -0.173 38.834 39.000 0.011 0.000 0.991 349 F HN -0.079 nan 8.300 nan 0.000 0.474 350 L N 0.512 121.874 121.223 0.231 0.000 2.083 350 L HA -0.227 3.874 4.340 -0.398 0.000 0.209 350 L C 2.399 179.284 176.870 0.025 0.000 1.083 350 L CA 1.834 56.747 54.840 0.122 0.000 0.752 350 L CB -0.681 41.458 42.059 0.134 0.000 0.899 350 L HN 0.214 nan 8.230 nan 0.000 0.433 351 K N -0.332 120.086 120.400 0.030 0.000 2.426 351 K HA 0.102 4.184 4.320 -0.398 0.000 0.193 351 K C 1.125 177.705 176.600 -0.033 0.000 1.028 351 K CA 0.557 56.845 56.287 0.002 0.000 1.047 351 K CB 0.077 32.590 32.500 0.022 0.000 0.821 351 K HN 0.171 nan 8.250 nan 0.000 0.513 352 G N 1.450 110.214 108.800 -0.061 0.000 2.666 352 G HA2 -0.049 3.672 3.960 -0.398 0.000 0.207 352 G HA3 -0.049 3.672 3.960 -0.398 0.000 0.207 352 G C 0.384 175.212 174.900 -0.121 0.000 1.481 352 G CA -0.323 44.727 45.100 -0.083 0.000 1.071 352 G HN 0.187 nan 8.290 nan 0.000 0.572 353 E N -1.016 119.116 120.200 -0.114 0.000 2.153 353 E HA -0.133 3.978 4.350 -0.398 0.000 0.194 353 E C 2.507 179.057 176.600 -0.084 0.000 0.988 353 E CA 0.895 57.248 56.400 -0.078 0.000 0.811 353 E CB -0.058 29.631 29.700 -0.018 0.000 0.746 353 E HN 0.260 nan 8.360 nan 0.000 0.466 354 M N -0.564 118.893 119.600 -0.239 0.000 2.193 354 M HA -0.021 4.221 4.480 -0.398 0.000 0.265 354 M C 2.412 178.606 176.300 -0.178 0.000 1.071 354 M CA 1.182 56.322 55.300 -0.267 0.000 1.140 354 M CB -1.405 30.663 32.600 -0.887 0.000 1.369 354 M HN 0.163 nan 8.290 nan 0.000 0.423 355 G N 0.948 109.620 108.800 -0.214 0.000 2.663 355 G HA2 -0.348 3.373 3.960 -0.398 0.000 0.222 355 G HA3 -0.348 3.373 3.960 -0.398 0.000 0.222 355 G C 1.663 176.493 174.900 -0.115 0.000 1.146 355 G CA 1.847 46.882 45.100 -0.109 0.000 0.764 355 G HN 0.513 nan 8.290 nan 0.000 0.608 356 K N -0.581 119.684 120.400 -0.226 0.000 2.152 356 K HA -0.125 3.956 4.320 -0.398 0.000 0.206 356 K C 1.943 178.280 176.600 -0.438 0.000 1.048 356 K CA 1.482 57.535 56.287 -0.390 0.000 0.933 356 K CB -0.245 31.873 32.500 -0.635 0.000 0.721 356 K HN 0.567 nan 8.250 nan 0.000 0.447 357 Y N 0.101 120.381 120.300 -0.032 0.000 2.481 357 Y HA 0.223 4.534 4.550 -0.399 0.000 0.258 357 Y C 0.258 176.164 175.900 0.009 0.000 1.103 357 Y CA -0.723 57.369 58.100 -0.012 0.000 1.287 357 Y CB 0.424 38.872 38.460 -0.020 0.000 1.108 357 Y HN -0.158 nan 8.280 nan 0.000 0.529 358 L N 1.877 123.174 121.223 0.122 0.000 2.499 358 L HA 0.138 4.239 4.340 -0.398 0.000 0.273 358 L C 0.279 177.203 176.870 0.089 0.000 1.195 358 L CA 0.323 55.230 54.840 0.111 0.000 0.882 358 L CB 0.443 42.569 42.059 0.111 0.000 1.133 358 L HN 0.154 nan 8.230 nan 0.000 0.483 359 R N 1.214 121.768 120.500 0.090 0.000 3.029 359 R HA 0.350 4.451 4.340 -0.398 0.000 0.239 359 R C 0.657 177.000 176.300 0.071 0.000 1.351 359 R CA -0.724 55.431 56.100 0.093 0.000 1.052 359 R CB 0.783 31.151 30.300 0.114 0.000 1.354 359 R HN 0.412 nan 8.270 nan 0.000 0.499 360 L N 1.861 123.134 121.223 0.084 0.000 2.012 360 L HA -0.031 4.071 4.340 -0.398 0.000 0.210 360 L C -1.172 175.715 176.870 0.029 0.000 1.073 360 L CA 2.065 56.941 54.840 0.061 0.000 0.748 360 L CB -0.770 41.352 42.059 0.106 0.000 0.891 360 L HN 0.602 nan 8.230 nan 0.000 0.431 361 P HA -0.203 nan 4.420 nan 0.000 0.215 361 P C 1.390 178.665 177.300 -0.041 0.000 1.157 361 P CA 1.453 64.332 63.100 -0.369 0.000 0.874 361 P CB -0.006 31.348 31.700 -0.578 0.000 0.790 362 Q N -1.105 118.684 119.800 -0.018 0.000 2.167 362 Q HA -0.061 4.040 4.340 -0.398 0.000 0.202 362 Q C 2.126 178.164 176.000 0.064 0.000 0.970 362 Q CA 1.171 56.997 55.803 0.039 0.000 0.855 362 Q CB -0.972 27.805 28.738 0.065 0.000 0.911 362 Q HN 0.261 nan 8.270 nan 0.000 0.438 363 L N -1.084 120.178 121.223 0.065 0.000 2.095 363 L HA -0.093 4.008 4.340 -0.398 0.000 0.204 363 L C 2.059 178.952 176.870 0.038 0.000 1.080 363 L CA 0.464 55.337 54.840 0.056 0.000 0.759 363 L CB -0.372 41.715 42.059 0.048 0.000 0.914 363 L HN 0.061 nan 8.230 nan 0.000 0.439 364 V N 0.230 120.173 119.914 0.049 0.000 2.332 364 V HA -0.356 3.525 4.120 -0.398 0.000 0.248 364 V C 2.142 178.278 176.094 0.070 0.000 1.055 364 V CA 2.292 64.602 62.300 0.016 0.000 1.038 364 V CB -0.539 31.280 31.823 -0.006 0.000 0.651 364 V HN 0.527 nan 8.190 nan 0.000 0.450 365 D N -0.571 119.892 120.400 0.105 0.000 2.117 365 D HA -0.211 4.190 4.640 -0.398 0.000 0.197 365 D C 2.192 178.534 176.300 0.070 0.000 0.987 365 D CA 1.581 55.633 54.000 0.087 0.000 0.829 365 D CB -0.113 40.731 40.800 0.073 0.000 0.961 365 D HN 0.382 nan 8.370 nan 0.000 0.460 366 M N 0.183 119.818 119.600 0.059 0.000 2.080 366 M HA -0.137 4.104 4.480 -0.398 0.000 0.260 366 M C 2.410 178.759 176.300 0.082 0.000 1.068 366 M CA 1.580 56.910 55.300 0.050 0.000 1.109 366 M CB -0.309 32.312 32.600 0.036 0.000 1.342 366 M HN 0.137 nan 8.290 nan 0.000 0.405 367 A N 0.573 123.446 122.820 0.088 0.000 1.883 367 A HA -0.136 3.945 4.320 -0.398 0.000 0.217 367 A C 2.403 180.156 177.584 0.282 0.000 1.186 367 A CA 2.143 54.279 52.037 0.167 0.000 0.624 367 A CB -1.125 17.917 19.000 0.070 0.000 0.822 367 A HN 0.518 nan 8.150 nan 0.000 0.444 368 A N -0.830 122.095 122.820 0.176 0.000 1.940 368 A HA -0.257 3.824 4.320 -0.398 0.000 0.219 368 A C 2.124 179.772 177.584 0.108 0.000 1.176 368 A CA 1.840 53.961 52.037 0.140 0.000 0.631 368 A CB -0.567 18.493 19.000 0.100 0.000 0.814 368 A HN 0.706 nan 8.150 nan 0.000 0.446 369 Q N -0.741 119.117 119.800 0.097 0.000 2.083 369 Q HA -0.056 4.045 4.340 -0.398 0.000 0.198 369 Q C 2.043 178.083 176.000 0.066 0.000 0.969 369 Q CA 1.442 57.290 55.803 0.074 0.000 0.838 369 Q CB -0.291 28.479 28.738 0.053 0.000 0.900 369 Q HN 0.755 nan 8.270 nan 0.000 0.436 370 I N 0.893 121.527 120.570 0.105 0.000 2.226 370 I HA -0.274 3.658 4.170 -0.398 0.000 0.245 370 I C 2.480 178.580 176.117 -0.028 0.000 1.100 370 I CA 1.009 62.370 61.300 0.101 0.000 1.374 370 I CB -0.474 37.670 38.000 0.240 0.000 1.057 370 I HN 0.138 nan 8.210 nan 0.000 0.413 371 A N -0.039 122.776 122.820 -0.009 0.000 1.917 371 A HA -0.288 3.794 4.320 -0.398 0.000 0.219 371 A C 2.504 179.991 177.584 -0.162 0.000 1.182 371 A CA 2.463 54.376 52.037 -0.207 0.000 0.633 371 A CB -0.952 18.009 19.000 -0.065 0.000 0.819 371 A HN 0.430 nan 8.150 nan 0.000 0.448 372 S N -0.707 114.960 115.700 -0.055 0.000 2.348 372 S HA -0.036 4.195 4.470 -0.398 0.000 0.221 372 S C 2.135 176.618 174.600 -0.196 0.000 1.033 372 S CA 1.861 60.039 58.200 -0.036 0.000 1.010 372 S CB -0.925 62.322 63.200 0.078 0.000 0.891 372 S HN 0.746 nan 8.310 nan 0.000 0.442 373 G N 1.675 110.365 108.800 -0.182 0.000 2.505 373 G HA2 -0.224 3.497 3.960 -0.398 0.000 0.220 373 G HA3 -0.224 3.497 3.960 -0.398 0.000 0.220 373 G C 1.466 176.206 174.900 -0.267 0.000 1.145 373 G CA 1.292 46.229 45.100 -0.271 0.000 0.761 373 G HN 0.460 nan 8.290 nan 0.000 0.571 374 M N 0.864 120.224 119.600 -0.399 0.000 2.319 374 M HA 0.184 4.425 4.480 -0.398 0.000 0.265 374 M C 2.968 178.948 176.300 -0.533 0.000 1.068 374 M CA 0.858 55.735 55.300 -0.705 0.000 1.118 374 M CB -1.010 30.601 32.600 -1.650 0.000 1.395 374 M HN 0.325 nan 8.290 nan 0.000 0.435 375 A N -0.626 122.015 122.820 -0.298 0.000 1.933 375 A HA -0.228 3.854 4.320 -0.398 0.000 0.218 375 A C 2.128 179.694 177.584 -0.030 0.000 1.175 375 A CA 1.461 53.466 52.037 -0.054 0.000 0.628 375 A CB -1.074 17.931 19.000 0.009 0.000 0.814 375 A HN 0.518 nan 8.150 nan 0.000 0.444 376 Y N 0.619 120.772 120.300 -0.244 0.000 2.145 376 Y HA -0.167 4.137 4.550 -0.410 0.000 0.286 376 Y C 2.261 178.123 175.900 -0.063 0.000 1.145 376 Y CA 1.942 59.932 58.100 -0.184 0.000 1.148 376 Y CB -0.472 37.728 38.460 -0.434 0.000 0.981 376 Y HN 0.041 nan 8.280 nan 0.000 0.507 377 V N 1.065 120.928 119.914 -0.085 0.000 2.380 377 V HA -0.343 3.538 4.120 -0.398 0.000 0.251 377 V C 2.395 178.495 176.094 0.011 0.000 1.063 377 V CA 2.379 64.659 62.300 -0.033 0.000 1.055 377 V CB -0.729 31.160 31.823 0.109 0.000 0.657 377 V HN 0.556 nan 8.190 nan 0.000 0.455 378 E N -0.029 120.176 120.200 0.009 0.000 2.072 378 E HA -0.189 3.923 4.350 -0.398 0.000 0.190 378 E C 2.485 179.100 176.600 0.024 0.000 0.982 378 E CA 0.866 57.312 56.400 0.077 0.000 0.803 378 E CB -0.029 29.761 29.700 0.150 0.000 0.755 378 E HN 0.521 nan 8.360 nan 0.000 0.453 379 R N -0.320 120.158 120.500 -0.036 0.000 2.096 379 R HA -0.057 4.045 4.340 -0.398 0.000 0.235 379 R C 2.035 178.289 176.300 -0.077 0.000 1.127 379 R CA 1.244 57.315 56.100 -0.048 0.000 0.968 379 R CB -0.073 30.202 30.300 -0.042 0.000 0.861 379 R HN 0.288 nan 8.270 nan 0.000 0.440 380 M N 0.318 119.827 119.600 -0.152 0.000 2.618 380 M HA 0.027 4.268 4.480 -0.398 0.000 0.240 380 M C -0.213 176.135 176.300 0.081 0.000 1.123 380 M CA 0.678 55.946 55.300 -0.053 0.000 1.060 380 M CB -0.959 31.547 32.600 -0.156 0.000 1.535 380 M HN 0.195 nan 8.290 nan 0.000 0.507 381 N N -0.958 117.764 118.700 0.036 0.000 2.747 381 N HA -0.222 4.279 4.740 -0.398 0.000 0.249 381 N C -1.031 174.426 175.510 -0.087 0.000 1.107 381 N CA 0.325 53.364 53.050 -0.019 0.000 0.707 381 N CB -1.616 36.828 38.487 -0.072 0.000 1.054 381 N HN 0.326 nan 8.380 nan 0.000 0.555 382 Y N -0.521 119.785 120.300 0.009 0.000 2.519 382 Y HA 0.702 5.013 4.550 -0.399 0.000 0.324 382 Y C 0.749 176.710 175.900 0.102 0.000 1.214 382 Y CA -0.773 57.359 58.100 0.054 0.000 1.260 382 Y CB 1.199 39.698 38.460 0.066 0.000 1.311 382 Y HN -0.198 nan 8.280 nan 0.000 0.505 383 V N 1.319 121.415 119.914 0.305 0.000 2.656 383 V HA 0.141 4.023 4.120 -0.398 0.000 0.307 383 V C 0.382 176.616 176.094 0.232 0.000 1.051 383 V CA -0.756 61.696 62.300 0.253 0.000 0.893 383 V CB 1.522 33.471 31.823 0.210 0.000 0.999 383 V HN 0.893 nan 8.190 nan 0.000 0.426 384 H N 3.918 123.040 119.070 0.086 0.000 2.306 384 H HA 0.126 4.539 4.556 -0.237 0.000 0.307 384 H C 1.501 176.786 175.328 -0.071 0.000 1.061 384 H CA 2.086 58.068 56.048 -0.110 0.000 1.359 384 H CB 0.460 30.071 29.762 -0.253 0.000 1.407 384 H HN 0.736 nan 8.280 nan 0.000 0.517 385 R N -1.211 119.463 120.500 0.291 0.000 3.198 385 R HA -0.143 3.959 4.340 -0.398 0.000 0.451 385 R C -0.467 175.991 176.300 0.263 0.000 0.521 385 R CA 1.216 57.457 56.100 0.235 0.000 1.453 385 R CB -1.365 28.878 30.300 -0.094 0.000 2.060 385 R HN 0.305 nan 8.270 nan 0.000 0.347 386 D N 0.417 121.043 120.400 0.377 0.000 2.992 386 D HA 0.167 4.568 4.640 -0.398 0.000 0.372 386 D C -1.270 175.031 176.300 0.002 0.000 1.374 386 D CA -0.369 53.749 54.000 0.197 0.000 0.769 386 D CB 0.486 41.350 40.800 0.107 0.000 1.215 386 D HN 0.027 nan 8.370 nan 0.000 0.473 387 L N 2.635 123.782 121.223 -0.125 0.000 2.385 387 L HA 0.412 4.514 4.340 -0.398 0.000 0.281 387 L C -0.030 176.799 176.870 -0.069 0.000 1.106 387 L CA 0.515 55.186 54.840 -0.282 0.000 0.856 387 L CB -0.271 41.696 42.059 -0.153 0.000 1.186 387 L HN 0.238 nan 8.230 nan 0.000 0.453 388 R N 3.729 124.124 120.500 -0.175 0.000 2.712 388 R HA 0.590 4.691 4.340 -0.398 0.000 0.272 388 R C 0.022 176.236 176.300 -0.143 0.000 1.032 388 R CA -0.334 55.631 56.100 -0.225 0.000 0.874 388 R CB 0.453 30.194 30.300 -0.932 0.000 1.256 388 R HN 0.331 nan 8.270 nan 0.000 0.468 389 A N 0.884 123.681 122.820 -0.039 0.000 2.024 389 A HA -0.106 3.976 4.320 -0.398 0.000 0.220 389 A C 2.070 179.626 177.584 -0.047 0.000 1.164 389 A CA 2.123 54.158 52.037 -0.003 0.000 0.643 389 A CB -0.778 18.268 19.000 0.076 0.000 0.806 389 A HN 0.848 nan 8.150 nan 0.000 0.451 390 A N -0.494 122.255 122.820 -0.118 0.000 2.121 390 A HA -0.087 3.995 4.320 -0.398 0.000 0.218 390 A C 1.450 178.992 177.584 -0.071 0.000 1.154 390 A CA 1.460 53.439 52.037 -0.097 0.000 0.679 390 A CB -0.277 18.632 19.000 -0.152 0.000 0.795 390 A HN 0.499 nan 8.150 nan 0.000 0.458 391 N N -0.484 118.163 118.700 -0.087 0.000 2.204 391 N HA 0.209 4.710 4.740 -0.398 0.000 0.219 391 N C -0.636 174.848 175.510 -0.044 0.000 1.151 391 N CA 0.035 53.053 53.050 -0.054 0.000 0.867 391 N CB 0.724 39.179 38.487 -0.053 0.000 1.043 391 N HN 0.233 nan 8.380 nan 0.000 0.516 392 I N 1.484 122.027 120.570 -0.046 0.000 2.412 392 I HA 0.382 4.313 4.170 -0.398 0.000 0.296 392 I C 0.165 176.253 176.117 -0.049 0.000 0.987 392 I CA -0.635 60.642 61.300 -0.037 0.000 1.180 392 I CB 1.464 39.447 38.000 -0.028 0.000 1.340 392 I HN -0.217 nan 8.210 nan 0.000 0.455 393 L N 5.708 126.894 121.223 -0.061 0.000 2.334 393 L HA 0.648 4.750 4.340 -0.398 0.000 0.276 393 L C -0.435 176.347 176.870 -0.146 0.000 1.014 393 L CA -0.975 53.807 54.840 -0.097 0.000 0.815 393 L CB 2.252 44.256 42.059 -0.091 0.000 1.268 393 L HN 0.217 nan 8.230 nan 0.000 0.428 394 V N 1.181 120.966 119.914 -0.215 0.000 2.547 394 V HA 0.774 4.655 4.120 -0.398 0.000 0.299 394 V C 0.494 176.429 176.094 -0.265 0.000 1.040 394 V CA -0.374 61.737 62.300 -0.314 0.000 0.913 394 V CB 1.503 32.948 31.823 -0.631 0.000 0.992 394 V HN 0.925 nan 8.190 nan 0.000 0.449 395 G N 1.544 110.212 108.800 -0.220 0.000 3.209 395 G HA2 0.549 4.270 3.960 -0.398 0.000 0.236 395 G HA3 0.549 4.270 3.960 -0.398 0.000 0.236 395 G C -0.637 174.192 174.900 -0.118 0.000 1.329 395 G CA -0.561 44.441 45.100 -0.163 0.000 1.015 395 G HN 0.524 nan 8.290 nan 0.000 0.571 396 E N 0.412 120.577 120.200 -0.058 0.000 2.415 396 E HA 0.037 4.148 4.350 -0.398 0.000 0.262 396 E C 0.427 177.014 176.600 -0.022 0.000 1.038 396 E CA 0.336 56.725 56.400 -0.017 0.000 0.921 396 E CB 0.719 30.423 29.700 0.007 0.000 0.950 396 E HN 0.603 nan 8.360 nan 0.000 0.438 397 N N 1.373 120.074 118.700 0.002 0.000 2.829 397 N HA -0.261 4.241 4.740 -0.398 0.000 0.250 397 N C -0.248 175.258 175.510 -0.007 0.000 1.090 397 N CA 0.950 54.004 53.050 0.007 0.000 0.781 397 N CB -1.315 37.174 38.487 0.004 0.000 1.124 397 N HN 0.639 nan 8.380 nan 0.000 0.559 398 L N -2.961 118.241 121.223 -0.035 0.000 4.089 398 L HA -0.254 3.847 4.340 -0.398 0.000 0.408 398 L C -0.244 176.571 176.870 -0.091 0.000 1.184 398 L CA 0.507 55.301 54.840 -0.077 0.000 0.947 398 L CB -1.766 40.298 42.059 0.008 0.000 2.066 398 L HN 0.137 nan 8.230 nan 0.000 0.851 399 V N -0.139 119.723 119.914 -0.087 0.000 2.655 399 V HA 0.040 3.921 4.120 -0.398 0.000 0.300 399 V C 0.761 176.794 176.094 -0.102 0.000 1.044 399 V CA 0.346 62.604 62.300 -0.069 0.000 1.095 399 V CB 1.285 33.076 31.823 -0.053 0.000 0.952 399 V HN 0.402 nan 8.190 nan 0.000 0.485 400 C N 5.631 124.893 119.300 -0.063 0.000 2.547 400 C HA 0.647 4.868 4.460 -0.398 0.000 0.313 400 C C -0.131 174.844 174.990 -0.025 0.000 1.191 400 C CA -1.267 57.713 59.018 -0.065 0.000 1.474 400 C CB 1.246 28.959 27.740 -0.045 0.000 2.081 400 C HN 0.902 nan 8.230 nan 0.000 0.476 401 K N 1.923 122.307 120.400 -0.027 0.000 2.464 401 K HA 0.577 4.658 4.320 -0.398 0.000 0.253 401 K C -1.186 175.428 176.600 0.023 0.000 0.933 401 K CA -0.665 55.626 56.287 0.007 0.000 0.801 401 K CB 2.151 34.651 32.500 0.001 0.000 1.271 401 K HN 0.390 nan 8.250 nan 0.000 0.430 402 V N 2.312 122.265 119.914 0.065 0.000 2.529 402 V HA 0.238 4.119 4.120 -0.398 0.000 0.292 402 V C 0.300 176.518 176.094 0.206 0.000 1.028 402 V CA 0.231 62.593 62.300 0.104 0.000 1.074 402 V CB 0.557 32.461 31.823 0.137 0.000 0.958 402 V HN 0.943 nan 8.190 nan 0.000 0.481 403 A N 3.144 126.059 122.820 0.158 0.000 2.443 403 A HA 0.735 4.816 4.320 -0.398 0.000 0.278 403 A C -0.074 177.612 177.584 0.170 0.000 1.252 403 A CA -0.593 51.548 52.037 0.173 0.000 0.816 403 A CB 0.603 19.635 19.000 0.053 0.000 1.369 403 A HN 0.851 nan 8.150 nan 0.000 0.446 404 D N -1.341 119.123 120.400 0.108 0.000 2.812 404 D HA -0.158 4.243 4.640 -0.398 0.000 0.237 404 D C -0.479 175.719 176.300 -0.169 0.000 1.162 404 D CA 0.743 54.739 54.000 -0.006 0.000 0.740 404 D CB -1.453 39.340 40.800 -0.011 0.000 1.000 404 D HN 0.413 nan 8.370 nan 0.000 0.416 405 F N 0.093 119.880 119.950 -0.272 0.000 2.754 405 F HA 0.226 4.650 4.527 -0.172 0.000 0.303 405 F C 2.394 178.026 175.800 -0.280 0.000 1.196 405 F CA 0.387 58.147 58.000 -0.400 0.000 1.416 405 F CB -0.138 38.679 39.000 -0.304 0.000 1.092 405 F HN 0.351 nan 8.300 nan 0.000 0.541 406 G N 0.643 109.374 108.800 -0.115 0.000 2.547 406 G HA2 -0.325 3.396 3.960 -0.398 0.000 0.221 406 G HA3 -0.325 3.396 3.960 -0.398 0.000 0.221 406 G C 1.560 176.397 174.900 -0.104 0.000 1.140 406 G CA 1.486 46.517 45.100 -0.114 0.000 0.760 406 G HN 0.425 nan 8.290 nan 0.000 0.583 407 L N -0.346 120.790 121.223 -0.144 0.000 2.667 407 L HA 0.856 4.957 4.340 -0.398 0.000 0.232 407 L C 1.546 178.335 176.870 -0.136 0.000 1.138 407 L CA 0.725 55.477 54.840 -0.147 0.000 0.921 407 L CB -1.095 40.861 42.059 -0.173 0.000 1.180 407 L HN 0.594 nan 8.230 nan 0.000 0.487 408 A N 0.465 123.223 122.820 -0.103 0.000 2.488 408 A HA 0.671 4.752 4.320 -0.398 0.000 0.249 408 A C 0.801 178.453 177.584 0.113 0.000 1.083 408 A CA 0.627 52.681 52.037 0.027 0.000 0.768 408 A CB -0.362 18.793 19.000 0.257 0.000 1.017 408 A HN 1.413 nan 8.150 nan 0.000 0.496 409 R N 0.553 121.140 120.500 0.144 0.000 2.902 409 R HA 1.010 5.111 4.340 -0.398 0.000 0.258 409 R C 0.387 176.758 176.300 0.118 0.000 1.071 409 R CA 0.594 56.755 56.100 0.103 0.000 1.024 409 R CB -0.709 29.611 30.300 0.034 0.000 1.184 409 R HN 2.813 nan 8.270 nan 0.000 0.492 426 I N -1.578 119.124 120.570 0.220 0.000 3.111 426 I HA 0.141 4.073 4.170 -0.398 0.000 0.272 426 I C 1.704 177.901 176.117 0.133 0.000 1.268 426 I CA 0.873 62.252 61.300 0.131 0.000 1.467 426 I CB -0.159 37.850 38.000 0.016 0.000 1.087 426 I HN -0.189 nan 8.210 nan 0.000 0.467 427 K N 0.269 120.788 120.400 0.199 0.000 2.283 427 K HA -0.071 4.010 4.320 -0.398 0.000 0.202 427 K C 1.309 177.951 176.600 0.069 0.000 1.048 427 K CA 1.271 57.598 56.287 0.066 0.000 0.948 427 K CB -0.139 32.298 32.500 -0.105 0.000 0.742 427 K HN 0.564 nan 8.250 nan 0.000 0.458 428 W N 1.041 122.473 121.300 0.220 0.000 3.177 428 W HA 0.107 4.566 4.660 -0.336 0.000 0.309 428 W C 0.014 176.704 176.519 0.284 0.000 1.224 428 W CA -0.087 57.422 57.345 0.274 0.000 1.718 428 W CB 0.493 30.076 29.460 0.206 0.000 1.078 428 W HN -0.197 nan 8.180 nan 0.000 0.618 429 T N 1.477 116.221 114.554 0.318 0.000 2.767 429 T HA 0.504 4.615 4.350 -0.398 0.000 0.288 429 T C 0.388 174.893 174.700 -0.324 0.000 0.963 429 T CA -0.345 61.808 62.100 0.089 0.000 1.019 429 T CB 1.964 70.884 68.868 0.086 0.000 0.923 429 T HN -0.027 nan 8.240 nan 0.000 0.468 430 A N 5.411 127.873 122.820 -0.596 0.000 2.520 430 A HA 0.326 4.407 4.320 -0.398 0.000 0.235 430 A C -1.140 175.909 177.584 -0.891 0.000 1.065 430 A CA -1.010 50.242 52.037 -1.308 0.000 0.764 430 A CB -0.166 18.384 19.000 -0.750 0.000 1.002 430 A HN 0.527 nan 8.150 nan 0.000 0.502 431 P HA -0.239 nan 4.420 nan 0.000 0.214 431 P C 1.479 178.472 177.300 -0.511 0.000 1.163 431 P CA 1.715 64.447 63.100 -0.613 0.000 0.889 431 P CB 0.005 31.387 31.700 -0.530 0.000 0.790 432 E N 0.335 120.283 120.200 -0.420 0.000 2.160 432 E HA -0.196 3.915 4.350 -0.398 0.000 0.195 432 E C 1.761 178.149 176.600 -0.354 0.000 0.991 432 E CA 2.014 58.250 56.400 -0.274 0.000 0.810 432 E CB -1.108 28.528 29.700 -0.107 0.000 0.742 432 E HN 0.204 nan 8.360 nan 0.000 0.466 433 A N 1.425 123.933 122.820 -0.519 0.000 1.935 433 A HA 0.359 4.440 4.320 -0.398 0.000 0.214 433 A C 2.450 179.642 177.584 -0.654 0.000 1.178 433 A CA 1.344 52.884 52.037 -0.828 0.000 0.640 433 A CB -0.424 17.792 19.000 -1.307 0.000 0.825 433 A HN 0.388 nan 8.150 nan 0.000 0.447 434 A N -0.299 122.244 122.820 -0.461 0.000 1.929 434 A HA 0.101 4.182 4.320 -0.398 0.000 0.216 434 A C 2.117 179.539 177.584 -0.270 0.000 1.176 434 A CA 1.343 53.224 52.037 -0.262 0.000 0.628 434 A CB -0.418 18.433 19.000 -0.249 0.000 0.816 434 A HN 0.438 nan 8.150 nan 0.000 0.444 435 L N -2.772 118.177 121.223 -0.456 0.000 2.130 435 L HA 0.000 4.102 4.340 -0.398 0.000 0.200 435 L C 1.550 178.118 176.870 -0.503 0.000 1.075 435 L CA 0.888 55.333 54.840 -0.659 0.000 0.768 435 L CB -0.216 41.130 42.059 -1.189 0.000 0.933 435 L HN 0.456 nan 8.230 nan 0.000 0.451 436 Y N -0.458 119.783 120.300 -0.098 0.000 2.584 436 Y HA 0.397 4.709 4.550 -0.396 0.000 0.254 436 Y C 1.516 177.399 175.900 -0.028 0.000 1.177 436 Y CA -0.546 57.519 58.100 -0.058 0.000 1.216 436 Y CB -0.215 38.206 38.460 -0.065 0.000 1.172 436 Y HN 0.205 nan 8.280 nan 0.000 0.529 437 G N 1.562 110.400 108.800 0.062 0.000 2.258 437 G HA2 -0.375 3.346 3.960 -0.398 0.000 0.274 437 G HA3 -0.375 3.346 3.960 -0.398 0.000 0.274 437 G C 0.330 175.330 174.900 0.167 0.000 1.021 437 G CA -0.003 45.207 45.100 0.184 0.000 0.798 437 G HN 0.454 nan 8.290 nan 0.000 0.507 438 R N -0.267 120.218 120.500 -0.025 0.000 3.266 438 R HA 0.403 4.505 4.340 -0.398 0.000 0.224 438 R C -0.420 175.811 176.300 -0.115 0.000 1.525 438 R CA -0.424 55.676 56.100 -0.000 0.000 1.364 438 R CB 0.030 30.335 30.300 0.008 0.000 1.276 438 R HN 0.218 nan 8.270 nan 0.000 0.660 439 F N 1.455 121.427 119.950 0.037 0.000 2.445 439 F HA 0.175 4.457 4.527 -0.408 0.000 0.359 439 F C 1.334 177.171 175.800 0.061 0.000 1.101 439 F CA 0.110 58.140 58.000 0.050 0.000 1.177 439 F CB 1.098 40.130 39.000 0.053 0.000 1.110 439 F HN 0.337 nan 8.300 nan 0.000 0.522 440 T N -0.095 114.579 114.554 0.201 0.000 2.778 440 T HA 0.342 4.454 4.350 -0.398 0.000 0.293 440 T C 0.525 175.338 174.700 0.189 0.000 1.144 440 T CA -0.713 61.483 62.100 0.161 0.000 1.010 440 T CB 0.979 69.905 68.868 0.097 0.000 1.325 440 T HN 0.348 nan 8.240 nan 0.000 0.515 441 I N 0.924 121.597 120.570 0.173 0.000 2.454 441 I HA -0.029 3.902 4.170 -0.398 0.000 0.254 441 I C 2.018 178.244 176.117 0.182 0.000 1.156 441 I CA 1.437 62.872 61.300 0.224 0.000 1.433 441 I CB -0.290 37.841 38.000 0.218 0.000 1.082 441 I HN 0.510 nan 8.210 nan 0.000 0.432 442 K N 0.133 120.601 120.400 0.112 0.000 2.155 442 K HA -0.004 4.077 4.320 -0.398 0.000 0.203 442 K C 2.249 178.932 176.600 0.137 0.000 1.052 442 K CA 1.416 57.749 56.287 0.076 0.000 0.948 442 K CB -0.641 31.889 32.500 0.050 0.000 0.728 442 K HN 0.525 nan 8.250 nan 0.000 0.448 443 S N 1.055 116.840 115.700 0.141 0.000 2.428 443 S HA -0.087 4.144 4.470 -0.398 0.000 0.230 443 S C 1.459 176.235 174.600 0.294 0.000 1.014 443 S CA 0.812 59.103 58.200 0.153 0.000 0.957 443 S CB -0.068 63.114 63.200 -0.030 0.000 0.784 443 S HN 0.095 nan 8.310 nan 0.000 0.499 444 D N 2.041 122.634 120.400 0.321 0.000 2.097 444 D HA -0.051 4.350 4.640 -0.398 0.000 0.195 444 D C 2.139 178.724 176.300 0.475 0.000 0.989 444 D CA 1.078 55.336 54.000 0.429 0.000 0.827 444 D CB -0.677 40.422 40.800 0.498 0.000 0.966 444 D HN 0.282 nan 8.370 nan 0.000 0.456 445 V N 1.043 121.057 119.914 0.168 0.000 2.250 445 V HA -0.261 3.620 4.120 -0.398 0.000 0.250 445 V C 2.228 178.451 176.094 0.215 0.000 1.060 445 V CA 1.751 63.980 62.300 -0.119 0.000 1.030 445 V CB -0.615 30.983 31.823 -0.374 0.000 0.643 445 V HN 0.409 nan 8.190 nan 0.000 0.445 446 W N 1.079 122.466 121.300 0.145 0.000 2.302 446 W HA -0.258 4.153 4.660 -0.414 0.000 0.320 446 W C 2.605 179.348 176.519 0.374 0.000 1.241 446 W CA 2.489 60.004 57.345 0.283 0.000 1.264 446 W CB -0.636 28.955 29.460 0.217 0.000 1.154 446 W HN 0.344 nan 8.180 nan 0.000 0.483 447 S N 0.354 116.455 115.700 0.669 0.000 2.399 447 S HA -0.195 4.037 4.470 -0.398 0.000 0.231 447 S C 1.509 176.411 174.600 0.504 0.000 1.022 447 S CA 1.338 59.908 58.200 0.618 0.000 0.983 447 S CB -0.877 62.632 63.200 0.515 0.000 0.803 447 S HN 0.284 nan 8.310 nan 0.000 0.480 448 F N 2.674 122.809 119.950 0.309 0.000 2.102 448 F HA -0.020 4.250 4.527 -0.428 0.000 0.298 448 F C 2.339 178.198 175.800 0.099 0.000 1.105 448 F CA 1.178 59.312 58.000 0.223 0.000 1.239 448 F CB -1.060 38.098 39.000 0.264 0.000 0.991 448 F HN 0.228 nan 8.300 nan 0.000 0.474 449 G N 1.103 109.903 108.800 0.000 0.000 2.476 449 G HA2 -0.280 3.441 3.960 -0.398 0.000 0.218 449 G HA3 -0.280 3.441 3.960 -0.398 0.000 0.218 449 G C 1.652 176.602 174.900 0.084 0.000 1.164 449 G CA 1.285 46.214 45.100 -0.286 0.000 0.768 449 G HN 0.366 nan 8.290 nan 0.000 0.560 450 I N 0.520 121.292 120.570 0.336 0.000 2.315 450 I HA -0.028 3.903 4.170 -0.398 0.000 0.248 450 I C 2.704 178.885 176.117 0.107 0.000 1.117 450 I CA 0.597 61.996 61.300 0.165 0.000 1.404 450 I CB -1.164 36.813 38.000 -0.037 0.000 1.071 450 I HN 0.170 nan 8.210 nan 0.000 0.419 451 L N 0.430 121.744 121.223 0.152 0.000 2.083 451 L HA -0.202 3.899 4.340 -0.398 0.000 0.209 451 L C 2.601 179.402 176.870 -0.116 0.000 1.083 451 L CA 1.187 56.071 54.840 0.073 0.000 0.752 451 L CB -0.096 41.962 42.059 -0.001 0.000 0.899 451 L HN 0.175 nan 8.230 nan 0.000 0.433 452 L N -0.779 120.272 121.223 -0.286 0.000 2.083 452 L HA -0.222 3.879 4.340 -0.398 0.000 0.209 452 L C 2.732 179.530 176.870 -0.120 0.000 1.083 452 L CA 1.841 56.512 54.840 -0.282 0.000 0.752 452 L CB -1.031 40.792 42.059 -0.394 0.000 0.899 452 L HN 0.479 nan 8.230 nan 0.000 0.433 453 T N -3.072 111.453 114.554 -0.047 0.000 2.821 453 T HA -0.181 3.930 4.350 -0.398 0.000 0.267 453 T C 1.587 176.282 174.700 -0.007 0.000 1.046 453 T CA 1.199 63.293 62.100 -0.011 0.000 1.139 453 T CB -0.275 68.593 68.868 -0.000 0.000 0.871 453 T HN 0.372 nan 8.240 nan 0.000 0.454 454 E N 1.075 121.292 120.200 0.027 0.000 2.085 454 E HA -0.066 4.045 4.350 -0.398 0.000 0.194 454 E C 2.264 178.894 176.600 0.050 0.000 0.994 454 E CA 1.371 57.817 56.400 0.076 0.000 0.801 454 E CB -0.400 29.406 29.700 0.176 0.000 0.743 454 E HN 0.488 nan 8.360 nan 0.000 0.453 455 L N 0.647 121.882 121.223 0.021 0.000 2.017 455 L HA -0.159 3.943 4.340 -0.398 0.000 0.208 455 L C 2.843 179.722 176.870 0.015 0.000 1.073 455 L CA 1.665 56.514 54.840 0.016 0.000 0.745 455 L CB -0.727 41.321 42.059 -0.019 0.000 0.894 455 L HN 0.290 nan 8.230 nan 0.000 0.432 456 T N -4.816 109.736 114.554 -0.004 0.000 3.113 456 T HA -0.089 4.023 4.350 -0.398 0.000 0.263 456 T C 1.349 176.055 174.700 0.012 0.000 1.143 456 T CA 1.164 63.267 62.100 0.005 0.000 1.090 456 T CB -0.498 68.365 68.868 -0.007 0.000 0.922 456 T HN 0.456 nan 8.240 nan 0.000 0.521 457 T N -1.713 112.848 114.554 0.011 0.000 3.084 457 T HA 0.318 4.429 4.350 -0.398 0.000 0.270 457 T C 0.194 174.904 174.700 0.015 0.000 1.008 457 T CA -0.690 61.415 62.100 0.008 0.000 0.900 457 T CB -0.075 68.792 68.868 -0.002 0.000 1.084 457 T HN 0.151 nan 8.240 nan 0.000 0.538 458 K N 1.109 121.524 120.400 0.025 0.000 3.125 458 K HA -0.159 3.922 4.320 -0.398 0.000 0.268 458 K C 1.082 177.708 176.600 0.043 0.000 1.078 458 K CA 0.805 57.110 56.287 0.030 0.000 0.775 458 K CB -2.504 30.000 32.500 0.007 0.000 1.253 458 K HN 1.328 nan 8.250 nan 0.000 0.486 459 G N -0.381 108.455 108.800 0.061 0.000 2.132 459 G HA2 -0.301 3.420 3.960 -0.398 0.000 0.234 459 G HA3 -0.301 3.420 3.960 -0.398 0.000 0.234 459 G C -0.055 174.898 174.900 0.088 0.000 0.989 459 G CA 0.092 45.243 45.100 0.086 0.000 0.676 459 G HN 0.229 nan 8.290 nan 0.000 0.522 460 R N 0.139 120.675 120.500 0.059 0.000 2.543 460 R HA 0.408 4.510 4.340 -0.398 0.000 0.277 460 R C 0.973 177.311 176.300 0.064 0.000 1.074 460 R CA -0.620 55.509 56.100 0.047 0.000 1.076 460 R CB 0.635 30.944 30.300 0.013 0.000 0.993 460 R HN 0.206 nan 8.270 nan 0.000 0.459 461 V N 6.318 126.280 119.914 0.080 0.000 2.557 461 V HA -0.019 3.862 4.120 -0.398 0.000 0.301 461 V C -1.634 174.424 176.094 -0.059 0.000 1.026 461 V CA -0.632 61.713 62.300 0.076 0.000 1.137 461 V CB 0.088 31.975 31.823 0.108 0.000 0.917 461 V HN 0.616 nan 8.190 nan 0.000 0.484 462 P HA 0.097 nan 4.420 nan 0.000 0.269 462 P C -0.599 176.566 177.300 -0.226 0.000 1.217 462 P CA -0.075 62.787 63.100 -0.397 0.000 0.783 462 P CB 0.009 31.284 31.700 -0.709 0.000 0.898 463 Y N -1.922 118.294 120.300 -0.140 0.000 2.988 463 Y HA -0.172 4.137 4.550 -0.403 0.000 0.193 463 Y C -1.635 174.224 175.900 -0.068 0.000 1.388 463 Y CA -0.515 57.536 58.100 -0.081 0.000 0.904 463 Y CB -2.595 35.801 38.460 -0.106 0.000 1.297 463 Y HN 0.361 nan 8.280 nan 0.000 0.432 464 P HA 0.158 nan 4.420 nan 0.000 0.266 464 P C 1.281 178.595 177.300 0.025 0.000 1.195 464 P CA 1.576 64.688 63.100 0.020 0.000 0.768 464 P CB 1.217 32.919 31.700 0.003 0.000 0.838 465 G N 1.855 110.664 108.800 0.015 0.000 2.245 465 G HA2 -0.288 3.433 3.960 -0.398 0.000 0.264 465 G HA3 -0.288 3.433 3.960 -0.398 0.000 0.264 465 G C 0.192 175.083 174.900 -0.014 0.000 0.985 465 G CA 0.242 45.342 45.100 0.000 0.000 0.625 465 G HN 0.504 nan 8.290 nan 0.000 0.536 466 M N 0.932 120.526 119.600 -0.010 0.000 2.277 466 M HA 0.561 4.802 4.480 -0.398 0.000 0.350 466 M C 0.544 176.819 176.300 -0.043 0.000 1.180 466 M CA -0.595 54.675 55.300 -0.050 0.000 1.103 466 M CB 1.849 34.399 32.600 -0.084 0.000 1.577 466 M HN -0.050 nan 8.290 nan 0.000 0.459 467 V N 1.967 121.843 119.914 -0.063 0.000 3.109 467 V HA 0.199 4.081 4.120 -0.398 0.000 0.317 467 V C 1.074 177.121 176.094 -0.078 0.000 1.074 467 V CA -0.695 61.576 62.300 -0.048 0.000 1.033 467 V CB 1.325 33.125 31.823 -0.038 0.000 1.111 467 V HN 0.812 nan 8.190 nan 0.000 0.458 468 N N 1.252 119.920 118.700 -0.055 0.000 2.037 468 N HA -0.208 4.293 4.740 -0.398 0.000 0.196 468 N C 1.777 177.224 175.510 -0.105 0.000 1.034 468 N CA 1.956 54.964 53.050 -0.070 0.000 0.861 468 N CB -0.635 37.836 38.487 -0.026 0.000 1.039 468 N HN 0.668 nan 8.380 nan 0.000 0.427 469 R N 1.305 121.754 120.500 -0.084 0.000 2.096 469 R HA -0.020 4.081 4.340 -0.398 0.000 0.235 469 R C 1.895 178.125 176.300 -0.116 0.000 1.127 469 R CA 1.444 57.490 56.100 -0.090 0.000 0.968 469 R CB -0.292 29.969 30.300 -0.065 0.000 0.861 469 R HN 0.340 nan 8.270 nan 0.000 0.440 470 E N -0.617 119.507 120.200 -0.127 0.000 2.077 470 E HA -0.144 3.968 4.350 -0.398 0.000 0.193 470 E C 1.809 178.273 176.600 -0.227 0.000 0.989 470 E CA 1.589 57.894 56.400 -0.157 0.000 0.800 470 E CB 0.105 29.716 29.700 -0.150 0.000 0.746 470 E HN 0.210 nan 8.360 nan 0.000 0.452 471 V N 1.201 120.946 119.914 -0.281 0.000 2.343 471 V HA -0.237 3.644 4.120 -0.398 0.000 0.247 471 V C 2.279 178.171 176.094 -0.337 0.000 1.051 471 V CA 1.088 63.118 62.300 -0.450 0.000 1.036 471 V CB -0.409 31.055 31.823 -0.599 0.000 0.654 471 V HN 0.280 nan 8.190 nan 0.000 0.451 472 L N 1.640 122.719 121.223 -0.240 0.000 1.994 472 L HA -0.154 3.947 4.340 -0.398 0.000 0.208 472 L C 2.400 179.178 176.870 -0.153 0.000 1.071 472 L CA 2.742 57.468 54.840 -0.189 0.000 0.745 472 L CB -1.415 40.552 42.059 -0.152 0.000 0.892 472 L HN 0.511 nan 8.230 nan 0.000 0.431 473 D N -2.087 118.231 120.400 -0.136 0.000 2.097 473 D HA -0.220 4.181 4.640 -0.398 0.000 0.197 473 D C 1.900 178.147 176.300 -0.088 0.000 0.984 473 D CA 1.535 55.474 54.000 -0.101 0.000 0.826 473 D CB -0.482 40.262 40.800 -0.093 0.000 0.973 473 D HN 0.619 nan 8.370 nan 0.000 0.460 474 Q N -0.317 119.409 119.800 -0.123 0.000 2.119 474 Q HA -0.053 4.049 4.340 -0.398 0.000 0.201 474 Q C 2.728 178.752 176.000 0.040 0.000 0.972 474 Q CA 1.270 57.026 55.803 -0.080 0.000 0.847 474 Q CB 0.053 28.639 28.738 -0.253 0.000 0.903 474 Q HN 0.526 nan 8.270 nan 0.000 0.433 475 V N 1.326 121.236 119.914 -0.007 0.000 2.515 475 V HA -0.182 3.699 4.120 -0.398 0.000 0.250 475 V C 2.061 178.186 176.094 0.052 0.000 1.058 475 V CA 1.398 63.738 62.300 0.067 0.000 1.064 475 V CB -0.355 31.476 31.823 0.013 0.000 0.675 475 V HN 0.261 nan 8.190 nan 0.000 0.461 476 E N 0.484 120.677 120.200 -0.012 0.000 2.107 476 E HA -0.120 3.991 4.350 -0.398 0.000 0.191 476 E C 2.346 178.957 176.600 0.018 0.000 0.982 476 E CA 0.793 57.184 56.400 -0.015 0.000 0.809 476 E CB -0.210 29.461 29.700 -0.049 0.000 0.756 476 E HN 0.568 nan 8.360 nan 0.000 0.459 477 R N -0.585 119.931 120.500 0.027 0.000 2.280 477 R HA -0.002 4.100 4.340 -0.398 0.000 0.207 477 R C 1.307 177.650 176.300 0.071 0.000 1.043 477 R CA 0.701 56.828 56.100 0.044 0.000 1.006 477 R CB 0.117 30.441 30.300 0.039 0.000 0.885 477 R HN 0.249 nan 8.270 nan 0.000 0.467 478 G N -0.174 108.683 108.800 0.094 0.000 2.179 478 G HA2 -0.319 3.402 3.960 -0.398 0.000 0.220 478 G HA3 -0.319 3.402 3.960 -0.398 0.000 0.220 478 G C -0.168 174.800 174.900 0.113 0.000 0.990 478 G CA -0.258 44.902 45.100 0.100 0.000 0.646 478 G HN 0.421 nan 8.290 nan 0.000 0.517 479 Y N 2.862 123.181 120.300 0.032 0.000 2.620 479 Y HA 0.527 4.837 4.550 -0.400 0.000 0.330 479 Y C 0.516 176.442 175.900 0.043 0.000 1.186 479 Y CA 0.031 58.152 58.100 0.034 0.000 1.467 479 Y CB 0.468 38.936 38.460 0.013 0.000 1.262 479 Y HN 0.171 nan 8.280 nan 0.000 0.550 480 R N 6.945 127.055 120.500 -0.649 0.000 2.628 480 R HA 0.299 4.400 4.340 -0.398 0.000 0.288 480 R C -0.643 175.223 176.300 -0.724 0.000 0.980 480 R CA -1.128 54.673 56.100 -0.498 0.000 0.891 480 R CB 1.746 31.976 30.300 -0.116 0.000 1.188 480 R HN 0.893 nan 8.270 nan 0.000 0.450 481 M N 4.266 123.556 119.600 -0.516 0.000 2.219 481 M HA -0.039 4.203 4.480 -0.398 0.000 0.340 481 M C -1.608 174.688 176.300 -0.007 0.000 1.135 481 M CA 0.013 55.157 55.300 -0.260 0.000 0.976 481 M CB -0.012 32.398 32.600 -0.316 0.000 1.713 481 M HN 0.224 nan 8.290 nan 0.000 0.457 482 P HA 0.105 nan 4.420 nan 0.000 0.279 482 P C -0.797 176.266 177.300 -0.395 0.000 1.276 482 P CA -0.771 62.223 63.100 -0.176 0.000 0.801 482 P CB 0.529 32.161 31.700 -0.114 0.000 1.127 483 C N 2.078 120.960 119.300 -0.697 0.000 2.592 483 C HA 0.132 4.354 4.460 -0.398 0.000 0.408 483 C C -1.847 173.005 174.990 -0.231 0.000 1.436 483 C CA -0.763 57.891 59.018 -0.608 0.000 1.595 483 C CB -1.836 25.657 27.740 -0.411 0.000 2.487 483 C HN 0.401 nan 8.230 nan 0.000 0.610 484 P HA 0.156 nan 4.420 nan 0.000 0.266 484 P C -2.473 174.801 177.300 -0.044 0.000 1.193 484 P CA -0.548 62.516 63.100 -0.059 0.000 0.770 484 P CB -0.148 31.538 31.700 -0.024 0.000 0.836 485 P HA 0.007 nan 4.420 nan 0.000 0.267 485 P C 0.119 177.425 177.300 0.010 0.000 1.205 485 P CA 0.566 63.659 63.100 -0.013 0.000 0.765 485 P CB 0.101 31.796 31.700 -0.009 0.000 0.828 486 E N -1.601 118.612 120.200 0.022 0.000 4.071 486 E HA -0.249 3.863 4.350 -0.398 0.000 0.355 486 E C 0.129 176.778 176.600 0.082 0.000 0.653 486 E CA 0.439 56.872 56.400 0.054 0.000 1.298 486 E CB -1.780 27.956 29.700 0.061 0.000 1.712 486 E HN 0.554 nan 8.360 nan 0.000 0.416 487 C N 2.385 121.718 119.300 0.055 0.000 2.585 487 C HA 0.359 4.580 4.460 -0.398 0.000 0.406 487 C C -1.984 173.060 174.990 0.090 0.000 1.312 487 C CA -1.509 57.551 59.018 0.070 0.000 1.924 487 C CB -0.175 27.584 27.740 0.032 0.000 2.578 487 C HN 0.049 nan 8.230 nan 0.000 0.580 488 P HA 0.199 nan 4.420 nan 0.000 0.271 488 P C 0.398 177.779 177.300 0.135 0.000 1.218 488 P CA 0.208 63.397 63.100 0.148 0.000 0.780 488 P CB 0.493 32.320 31.700 0.211 0.000 0.901 489 E N 0.892 121.159 120.200 0.112 0.000 2.171 489 E HA -0.216 3.895 4.350 -0.398 0.000 0.197 489 E C 1.849 178.533 176.600 0.140 0.000 0.997 489 E CA 2.148 58.620 56.400 0.121 0.000 0.810 489 E CB -0.401 29.350 29.700 0.086 0.000 0.738 489 E HN 0.543 nan 8.360 nan 0.000 0.467 490 S N -0.191 115.604 115.700 0.158 0.000 2.402 490 S HA -0.130 4.101 4.470 -0.398 0.000 0.229 490 S C 1.899 176.670 174.600 0.286 0.000 1.021 490 S CA 0.777 59.107 58.200 0.217 0.000 0.974 490 S CB -0.201 63.129 63.200 0.216 0.000 0.800 490 S HN 0.214 nan 8.310 nan 0.000 0.484 491 L N 1.744 123.113 121.223 0.243 0.000 2.095 491 L HA 0.076 4.177 4.340 -0.398 0.000 0.204 491 L C 2.529 179.387 176.870 -0.020 0.000 1.080 491 L CA 1.909 56.810 54.840 0.102 0.000 0.759 491 L CB -1.093 40.954 42.059 -0.020 0.000 0.914 491 L HN 0.514 nan 8.230 nan 0.000 0.439 492 H N -0.781 118.242 119.070 -0.078 0.000 2.387 492 H HA -0.166 4.150 4.556 -0.399 0.000 0.299 492 H C 1.414 176.616 175.328 -0.209 0.000 1.090 492 H CA 1.782 57.740 56.048 -0.151 0.000 1.332 492 H CB 0.255 29.971 29.762 -0.076 0.000 1.386 492 H HN 0.374 nan 8.280 nan 0.000 0.516 493 D N 0.813 121.105 120.400 -0.179 0.000 2.123 493 D HA -0.150 4.251 4.640 -0.398 0.000 0.196 493 D C 2.406 178.499 176.300 -0.345 0.000 0.992 493 D CA 0.580 54.436 54.000 -0.240 0.000 0.833 493 D CB -0.435 40.324 40.800 -0.069 0.000 0.954 493 D HN 0.295 nan 8.370 nan 0.000 0.455 494 L N 0.415 121.444 121.223 -0.324 0.000 2.012 494 L HA -0.163 3.938 4.340 -0.398 0.000 0.210 494 L C 2.330 178.860 176.870 -0.566 0.000 1.073 494 L CA 1.545 56.117 54.840 -0.446 0.000 0.748 494 L CB -0.478 41.314 42.059 -0.444 0.000 0.891 494 L HN 0.013 nan 8.230 nan 0.000 0.431 495 M N -1.951 117.224 119.600 -0.709 0.000 2.073 495 M HA -0.344 3.897 4.480 -0.398 0.000 0.258 495 M C 2.408 177.756 176.300 -1.587 0.000 1.070 495 M CA 2.246 56.799 55.300 -1.245 0.000 1.103 495 M CB -0.924 30.881 32.600 -1.324 0.000 1.321 495 M HN 0.385 nan 8.290 nan 0.000 0.405 496 C N 0.103 118.746 119.300 -1.095 0.000 2.422 496 C HA -0.135 4.087 4.460 -0.398 0.000 0.279 496 C C 2.671 177.401 174.990 -0.433 0.000 1.305 496 C CA 0.785 59.417 59.018 -0.644 0.000 1.757 496 C CB -1.126 26.331 27.740 -0.472 0.000 1.962 496 C HN 0.566 nan 8.230 nan 0.000 0.499 497 Q N -0.714 118.820 119.800 -0.443 0.000 2.096 497 Q HA -0.224 3.877 4.340 -0.398 0.000 0.204 497 Q C 2.324 178.130 176.000 -0.324 0.000 0.982 497 Q CA 1.881 57.484 55.803 -0.333 0.000 0.850 497 Q CB -0.332 28.207 28.738 -0.331 0.000 0.901 497 Q HN 0.704 nan 8.270 nan 0.000 0.422 498 C N -0.596 118.415 119.300 -0.481 0.000 2.419 498 C HA -0.117 4.104 4.460 -0.398 0.000 0.281 498 C C 1.426 176.240 174.990 -0.294 0.000 1.336 498 C CA 0.154 58.928 59.018 -0.407 0.000 1.770 498 C CB -0.805 26.620 27.740 -0.525 0.000 1.929 498 C HN 0.633 nan 8.230 nan 0.000 0.509 499 W N 0.884 121.866 121.300 -0.530 0.000 3.330 499 W HA 0.329 4.743 4.660 -0.410 0.000 0.348 499 W C 0.836 177.187 176.519 -0.281 0.000 1.205 499 W CA -1.008 55.785 57.345 -0.921 0.000 1.841 499 W CB -1.125 27.686 29.460 -1.082 0.000 1.084 499 W HN 0.288 nan 8.180 nan 0.000 0.665 500 R N 1.535 122.078 120.500 0.073 0.000 2.537 500 R HA -0.112 3.990 4.340 -0.398 0.000 0.281 500 R C 1.782 178.245 176.300 0.273 0.000 0.988 500 R CA 0.452 56.626 56.100 0.123 0.000 1.077 500 R CB 0.577 30.897 30.300 0.033 0.000 0.932 500 R HN -0.007 nan 8.270 nan 0.000 0.409 501 K N 1.662 122.196 120.400 0.225 0.000 2.218 501 K HA -0.196 3.886 4.320 -0.398 0.000 0.205 501 K C 0.061 176.744 176.600 0.137 0.000 1.046 501 K CA 1.514 57.922 56.287 0.202 0.000 0.933 501 K CB 0.206 32.779 32.500 0.122 0.000 0.728 501 K HN 0.443 nan 8.250 nan 0.000 0.454 502 D N -0.220 120.246 120.400 0.110 0.000 2.427 502 D HA 0.138 4.539 4.640 -0.398 0.000 0.226 502 D C -2.043 174.295 176.300 0.064 0.000 1.076 502 D CA -2.447 51.593 54.000 0.066 0.000 0.849 502 D CB 1.777 42.599 40.800 0.037 0.000 1.052 502 D HN -0.078 nan 8.370 nan 0.000 0.515 503 P HA -0.168 nan 4.420 nan 0.000 0.216 503 P C 1.070 178.386 177.300 0.026 0.000 1.154 503 P CA 1.598 64.733 63.100 0.058 0.000 0.865 503 P CB 0.345 32.067 31.700 0.037 0.000 0.789 504 E N -0.201 120.006 120.200 0.011 0.000 2.358 504 E HA -0.155 3.956 4.350 -0.398 0.000 0.195 504 E C 1.753 178.335 176.600 -0.030 0.000 1.010 504 E CA 0.917 57.312 56.400 -0.009 0.000 0.856 504 E CB -1.121 28.575 29.700 -0.006 0.000 0.795 504 E HN 0.245 nan 8.360 nan 0.000 0.504 505 E N -0.300 119.884 120.200 -0.027 0.000 2.435 505 E HA 0.123 4.235 4.350 -0.398 0.000 0.195 505 E C 0.447 176.991 176.600 -0.093 0.000 1.029 505 E CA 0.008 56.375 56.400 -0.055 0.000 0.865 505 E CB 0.062 29.740 29.700 -0.036 0.000 0.833 505 E HN 0.493 nan 8.360 nan 0.000 0.510 506 R N 1.591 122.047 120.500 -0.073 0.000 2.594 506 R HA 0.154 4.255 4.340 -0.398 0.000 0.272 506 R C -2.072 174.119 176.300 -0.181 0.000 1.074 506 R CA -1.407 54.623 56.100 -0.117 0.000 1.105 506 R CB -0.104 30.162 30.300 -0.056 0.000 1.008 506 R HN 0.025 nan 8.270 nan 0.000 0.472 507 P HA -0.011 nan 4.420 nan 0.000 0.272 507 P C -0.301 176.864 177.300 -0.225 0.000 1.240 507 P CA -0.219 62.697 63.100 -0.306 0.000 0.791 507 P CB 0.547 32.033 31.700 -0.357 0.000 0.978 508 T N 1.235 115.710 114.554 -0.132 0.000 2.856 508 T HA 0.065 4.176 4.350 -0.398 0.000 0.306 508 T C 1.063 175.722 174.700 -0.068 0.000 1.062 508 T CA 0.173 62.236 62.100 -0.061 0.000 1.083 508 T CB -0.224 68.668 68.868 0.040 0.000 0.984 508 T HN 0.181 nan 8.240 nan 0.000 0.542 509 F N 0.927 120.852 119.950 -0.041 0.000 2.293 509 F HA 0.013 4.306 4.527 -0.390 0.000 0.300 509 F C 2.351 178.107 175.800 -0.072 0.000 1.086 509 F CA 1.108 59.032 58.000 -0.127 0.000 1.375 509 F CB -0.275 38.631 39.000 -0.156 0.000 1.045 509 F HN 0.765 nan 8.300 nan 0.000 0.516 510 E N -0.923 119.382 120.200 0.175 0.000 2.107 510 E HA -0.276 3.836 4.350 -0.398 0.000 0.191 510 E C 2.151 178.823 176.600 0.121 0.000 0.982 510 E CA 1.266 57.741 56.400 0.125 0.000 0.809 510 E CB -1.137 28.630 29.700 0.111 0.000 0.756 510 E HN 0.495 nan 8.360 nan 0.000 0.459 511 Y N 1.811 122.124 120.300 0.022 0.000 2.053 511 Y HA -0.253 4.056 4.550 -0.401 0.000 0.277 511 Y C 2.021 177.945 175.900 0.041 0.000 1.159 511 Y CA 2.218 60.329 58.100 0.017 0.000 1.125 511 Y CB -0.332 38.106 38.460 -0.037 0.000 0.969 511 Y HN 0.015 nan 8.280 nan 0.000 0.492 512 L N 0.330 121.619 121.223 0.110 0.000 2.051 512 L HA -0.340 3.761 4.340 -0.398 0.000 0.214 512 L C 2.753 179.660 176.870 0.062 0.000 1.076 512 L CA 2.067 56.930 54.840 0.037 0.000 0.758 512 L CB -0.814 41.215 42.059 -0.050 0.000 0.890 512 L HN 0.420 nan 8.230 nan 0.000 0.433 513 Q N -0.104 119.727 119.800 0.051 0.000 2.020 513 Q HA -0.237 3.864 4.340 -0.398 0.000 0.202 513 Q C 2.315 178.344 176.000 0.049 0.000 0.982 513 Q CA 1.902 57.740 55.803 0.059 0.000 0.838 513 Q CB -0.115 28.654 28.738 0.053 0.000 0.899 513 Q HN 0.521 nan 8.270 nan 0.000 0.423 514 A N 0.104 122.930 122.820 0.010 0.000 1.930 514 A HA -0.169 3.912 4.320 -0.398 0.000 0.217 514 A C 1.845 179.410 177.584 -0.032 0.000 1.175 514 A CA 1.182 53.210 52.037 -0.015 0.000 0.627 514 A CB -0.907 18.072 19.000 -0.035 0.000 0.815 514 A HN 0.626 nan 8.150 nan 0.000 0.443 515 F N 0.310 120.102 119.950 -0.264 0.000 2.134 515 F HA -0.087 4.200 4.527 -0.399 0.000 0.299 515 F C 1.786 177.545 175.800 -0.069 0.000 1.097 515 F CA 1.682 59.535 58.000 -0.245 0.000 1.264 515 F CB -0.107 38.635 39.000 -0.431 0.000 1.001 515 F HN 0.134 nan 8.300 nan 0.000 0.479 516 L N -0.213 121.099 121.223 0.149 0.000 2.162 516 L HA -0.081 4.021 4.340 -0.398 0.000 0.205 516 L C 2.318 179.203 176.870 0.026 0.000 1.086 516 L CA 1.014 55.895 54.840 0.069 0.000 0.778 516 L CB -0.667 41.475 42.059 0.140 0.000 0.928 516 L HN 0.073 nan 8.230 nan 0.000 0.446 517 E N 0.205 120.428 120.200 0.038 0.000 2.118 517 E HA -0.228 3.884 4.350 -0.398 0.000 0.195 517 E C 0.929 177.542 176.600 0.021 0.000 0.992 517 E CA 1.376 57.800 56.400 0.040 0.000 0.804 517 E CB 0.017 29.738 29.700 0.036 0.000 0.741 517 E HN 0.426 nan 8.360 nan 0.000 0.458 518 D N -1.080 119.293 120.400 -0.044 0.000 2.349 518 D HA -0.019 4.383 4.640 -0.398 0.000 0.214 518 D C 1.039 177.239 176.300 -0.166 0.000 1.063 518 D CA -0.063 53.888 54.000 -0.083 0.000 0.847 518 D CB -0.022 40.711 40.800 -0.112 0.000 0.933 518 D HN 0.128 nan 8.370 nan 0.000 0.513 519 Y N 0.625 120.690 120.300 -0.391 0.000 2.062 519 Y HA -0.312 4.002 4.550 -0.393 0.000 0.276 519 Y C 1.389 176.936 175.900 -0.587 0.000 1.189 519 Y CA 1.723 59.423 58.100 -0.666 0.000 1.130 519 Y CB -0.400 37.573 38.460 -0.811 0.000 0.959 519 Y HN -0.058 nan 8.280 nan 0.000 0.499 520 F N -1.166 118.694 119.950 -0.150 0.000 2.802 520 F HA -0.031 4.256 4.527 -0.400 0.000 0.300 520 F C 2.078 177.789 175.800 -0.148 0.000 1.168 520 F CA 1.266 59.161 58.000 -0.174 0.000 1.433 520 F CB -0.342 38.623 39.000 -0.059 0.000 1.115 520 F HN -0.015 nan 8.300 nan 0.000 0.582 521 T N -2.410 112.115 114.554 -0.048 0.000 3.087 521 T HA -0.018 4.093 4.350 -0.398 0.000 0.237 521 T C 2.032 176.660 174.700 -0.121 0.000 0.990 521 T CA 0.957 63.025 62.100 -0.053 0.000 1.160 521 T CB -0.091 68.762 68.868 -0.025 0.000 0.923 521 T HN 0.002 nan 8.240 nan 0.000 0.442 522 S N 1.016 116.605 115.700 -0.184 0.000 2.470 522 S HA 0.051 4.282 4.470 -0.398 0.000 0.225 522 S C 1.807 176.261 174.600 -0.242 0.000 1.006 522 S CA 0.782 58.873 58.200 -0.182 0.000 0.934 522 S CB -0.031 63.065 63.200 -0.174 0.000 0.778 522 S HN 0.490 nan 8.310 nan 0.000 0.517 523 T N 0.439 114.748 114.554 -0.408 0.000 3.221 523 T HA 0.187 4.299 4.350 -0.398 0.000 0.250 523 T C 0.250 174.647 174.700 -0.504 0.000 0.988 523 T CA 0.028 61.825 62.100 -0.506 0.000 1.163 523 T CB 0.210 68.562 68.868 -0.861 0.000 1.098 523 T HN 0.039 nan 8.240 nan 0.000 0.422 524 E N 2.025 121.805 120.200 -0.700 0.000 3.588 524 E HA 0.221 4.332 4.350 -0.398 0.000 0.213 524 E C -2.063 174.478 176.600 -0.098 0.000 1.168 524 E CA -1.648 54.518 56.400 -0.391 0.000 1.254 524 E CB 1.135 30.553 29.700 -0.470 0.000 1.302 524 E HN 0.338 nan 8.360 nan 0.000 0.429 525 P HA -0.136 nan 4.420 nan 0.000 0.225 525 P C 0.927 178.270 177.300 0.072 0.000 1.148 525 P CA 1.095 64.207 63.100 0.019 0.000 0.779 525 P CB 0.215 31.905 31.700 -0.017 0.000 0.780 526 Q N -0.856 118.984 119.800 0.066 0.000 2.201 526 Q HA 0.074 4.175 4.340 -0.398 0.000 0.217 526 Q C 0.184 176.239 176.000 0.091 0.000 0.860 526 Q CA -0.757 55.081 55.803 0.058 0.000 0.984 526 Q CB -1.419 27.333 28.738 0.022 0.000 1.095 526 Q HN 0.361 nan 8.270 nan 0.000 0.477 527 Y N 1.587 121.935 120.300 0.079 0.000 2.721 527 Y HA 0.333 4.646 4.550 -0.395 0.000 0.329 527 Y C -0.034 175.909 175.900 0.072 0.000 1.211 527 Y CA 0.180 58.358 58.100 0.131 0.000 1.512 527 Y CB 0.638 39.288 38.460 0.318 0.000 1.249 527 Y HN 0.309 nan 8.280 nan 0.000 0.549 528 Q N 7.971 127.334 119.800 -0.729 0.000 2.353 528 Q HA 0.507 4.608 4.340 -0.398 0.000 0.268 528 Q C -2.552 172.900 176.000 -0.914 0.000 1.045 528 Q CA -2.337 53.025 55.803 -0.736 0.000 0.811 528 Q CB 1.776 30.334 28.738 -0.300 0.000 1.305 528 Q HN 0.520 nan 8.270 nan 0.000 0.447 529 P HA 0.306 nan 4.420 nan 0.000 0.268 529 P C -0.619 176.615 177.300 -0.109 0.000 1.208 529 P CA -0.108 62.836 63.100 -0.260 0.000 0.777 529 P CB 0.812 32.458 31.700 -0.090 0.000 0.875 530 G N 0.393 109.196 108.800 0.004 0.000 3.176 530 G HA2 0.228 3.949 3.960 -0.398 0.000 0.272 530 G HA3 0.228 3.949 3.960 -0.398 0.000 0.272 530 G C 0.335 175.250 174.900 0.024 0.000 1.349 530 G CA -0.339 44.768 45.100 0.011 0.000 0.953 530 G HN 0.277 nan 8.290 nan 0.000 0.559 531 E N -0.013 120.197 120.200 0.017 0.000 2.085 531 E HA -0.088 4.024 4.350 -0.398 0.000 0.194 531 E C 1.547 178.155 176.600 0.015 0.000 0.994 531 E CA 1.252 57.658 56.400 0.011 0.000 0.801 531 E CB 0.163 29.864 29.700 0.003 0.000 0.743 531 E HN 0.467 nan 8.360 nan 0.000 0.453 532 N N -1.202 117.515 118.700 0.028 0.000 2.474 532 N HA 0.133 4.634 4.740 -0.398 0.000 0.224 532 N C 0.731 176.273 175.510 0.055 0.000 1.092 532 N CA 0.072 53.136 53.050 0.024 0.000 0.844 532 N CB 1.277 39.771 38.487 0.012 0.000 1.381 532 N HN 0.030 nan 8.380 nan 0.000 0.458 533 L N 0.000 121.276 121.223 0.088 0.000 2.949 533 L HA 0.000 4.101 4.340 -0.398 0.000 0.249 533 L CA 0.000 54.926 54.840 0.143 0.000 0.813 533 L CB 0.000 42.144 42.059 0.141 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502