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 3gpt_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.050 176.000 0.083 0.000 1.003 -9 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 -9 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 -8 F N 3.462 123.394 119.950 -0.030 0.000 2.578 -8 F HA 0.213 4.740 4.527 0.000 0.000 0.381 -8 F C 0.033 175.803 175.800 -0.051 0.000 1.069 -8 F CA 0.500 58.480 58.000 -0.034 0.000 1.231 -8 F CB 0.267 39.247 39.000 -0.034 0.000 1.086 -8 F HN 0.508 nan 8.300 nan 0.000 0.564 -7 N N 8.186 126.410 118.700 -0.795 0.000 2.469 -7 N HA 0.310 5.050 4.740 0.000 0.000 0.253 -7 N C -1.800 172.986 175.510 -1.205 0.000 0.970 -7 N CA -1.863 50.744 53.050 -0.738 0.000 0.940 -7 N CB 1.258 39.529 38.487 -0.360 0.000 1.128 -7 N HN 0.398 nan 8.380 nan 0.000 0.503 -6 P HA -0.074 nan 4.420 nan 0.000 0.234 -6 P C -0.771 176.016 177.300 -0.856 0.000 1.167 -6 P CA 0.810 63.388 63.100 -0.870 0.000 0.763 -6 P CB 0.079 31.468 31.700 -0.518 0.000 0.835 -5 Y N -0.367 119.544 120.300 -0.649 0.000 2.528 -5 Y HA 0.664 5.214 4.550 0.000 0.000 0.335 -5 Y C 1.153 176.554 175.900 -0.832 0.000 1.093 -5 Y CA -0.738 56.745 58.100 -1.030 0.000 1.134 -5 Y CB 2.126 40.102 38.460 -0.808 0.000 1.253 -5 Y HN -0.151 nan 8.280 nan 0.000 0.478 -4 G N 0.088 108.426 108.800 -0.769 0.000 2.708 -4 G HA2 0.424 4.384 3.960 0.000 0.000 0.289 -4 G HA3 0.424 4.384 3.960 0.000 0.000 0.289 -4 G C -2.283 172.743 174.900 0.210 0.000 1.416 -4 G CA -0.620 44.435 45.100 -0.074 0.000 0.829 -4 G HN 0.415 nan 8.290 nan 0.000 0.480 -3 D N -1.088 119.449 120.400 0.230 0.000 2.549 -3 D HA 0.315 4.955 4.640 0.000 0.000 0.251 -3 D C -0.136 176.284 176.300 0.200 0.000 1.153 -3 D CA -0.630 53.517 54.000 0.245 0.000 0.861 -3 D CB 1.449 42.348 40.800 0.164 0.000 1.207 -3 D HN 0.197 nan 8.370 nan 0.000 0.543 -2 N N 1.892 120.716 118.700 0.207 0.000 2.268 -2 N HA 0.391 5.131 4.740 0.000 0.000 0.204 -2 N C 0.723 176.289 175.510 0.093 0.000 1.124 -2 N CA 0.193 53.326 53.050 0.138 0.000 0.838 -2 N CB 0.933 39.494 38.487 0.123 0.000 0.994 -2 N HN 0.643 nan 8.380 nan 0.000 0.489 2 T N 0.585 115.159 114.554 0.034 0.000 2.539 2 T HA 0.043 4.393 4.350 0.000 0.000 0.533 2 T C -0.981 173.805 174.700 0.144 0.000 1.383 2 T CA -0.334 61.767 62.100 0.001 0.000 2.091 2 T CB -0.245 68.552 68.868 -0.118 0.000 1.951 2 T HN 0.450 nan 8.240 nan 0.000 0.461 3 I N 0.020 120.626 120.570 0.061 0.000 2.828 3 I HA 0.967 5.137 4.170 0.000 0.000 0.302 3 I C -1.442 174.739 176.117 0.106 0.000 1.101 3 I CA -1.440 59.936 61.300 0.127 0.000 1.031 3 I CB 2.065 40.065 38.000 -0.000 0.000 1.231 3 I HN 0.597 nan 8.210 nan 0.000 0.427 4 L N 3.679 125.019 121.223 0.195 0.000 2.436 4 L HA 0.902 5.242 4.340 0.000 0.000 0.268 4 L C -0.593 176.339 176.870 0.102 0.000 0.974 4 L CA 0.010 54.937 54.840 0.145 0.000 0.826 4 L CB 1.936 44.163 42.059 0.280 0.000 1.291 4 L HN 0.883 nan 8.230 nan 0.000 0.406 5 G N 5.826 114.658 108.800 0.054 0.000 2.557 5 G HA2 0.686 4.646 3.960 0.000 0.000 0.310 5 G HA3 0.686 4.646 3.960 0.000 0.000 0.310 5 G C -1.308 173.609 174.900 0.029 0.000 1.328 5 G CA -0.344 44.783 45.100 0.045 0.000 0.945 5 G HN 0.557 nan 8.290 nan 0.000 0.494 6 I N 1.686 122.279 120.570 0.038 0.000 2.466 6 I HA 0.508 4.678 4.170 0.000 0.000 0.289 6 I C 0.229 176.315 176.117 -0.053 0.000 1.026 6 I CA -1.009 60.299 61.300 0.014 0.000 1.078 6 I CB 2.357 40.397 38.000 0.066 0.000 1.249 6 I HN 0.554 nan 8.210 nan 0.000 0.429 7 A N 4.748 127.489 122.820 -0.132 0.000 2.260 7 A HA 0.774 5.094 4.320 0.000 0.000 0.308 7 A C 0.257 177.531 177.584 -0.515 0.000 1.254 7 A CA -0.302 51.562 52.037 -0.287 0.000 0.874 7 A CB 0.663 19.514 19.000 -0.248 0.000 1.153 7 A HN 0.841 nan 8.150 nan 0.000 0.527 8 G N 0.665 108.851 108.800 -1.024 0.000 2.511 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.316 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.316 8 G C -0.136 174.160 174.900 -1.007 0.000 1.210 8 G CA -0.591 43.596 45.100 -1.522 0.000 0.969 8 G HN 0.836 nan 8.290 nan 0.000 0.492 9 E N 0.178 119.937 120.200 -0.735 0.000 2.480 9 E HA 0.290 4.640 4.350 0.000 0.000 0.258 9 E C 1.246 177.705 176.600 -0.235 0.000 0.984 9 E CA 0.432 56.577 56.400 -0.424 0.000 0.930 9 E CB -0.154 29.418 29.700 -0.214 0.000 0.936 9 E HN 0.869 nan 8.360 nan 0.000 0.466 10 G N 3.624 112.428 108.800 0.007 0.000 3.476 10 G HA2 -0.281 3.679 3.960 0.000 0.000 0.699 10 G HA3 -0.281 3.679 3.960 0.000 0.000 0.699 10 G C -0.066 174.826 174.900 -0.014 0.000 1.341 10 G CA 0.358 45.462 45.100 0.006 0.000 1.161 10 G HN 0.626 nan 8.290 nan 0.000 0.511 11 F N -0.347 119.579 119.950 -0.041 0.000 2.410 11 F HA 0.873 5.400 4.527 0.000 0.000 0.324 11 F C 0.299 176.088 175.800 -0.020 0.000 1.093 11 F CA -0.791 57.200 58.000 -0.016 0.000 1.028 11 F CB 1.380 40.380 39.000 -0.000 0.000 1.309 11 F HN 1.152 nan 8.300 nan 0.000 0.499 12 A N 0.449 123.344 122.820 0.125 0.000 2.589 12 A HA 0.600 4.920 4.320 0.000 0.000 0.296 12 A C -0.309 177.385 177.584 0.183 0.000 1.062 12 A CA -0.073 51.972 52.037 0.014 0.000 0.686 12 A CB 1.129 20.106 19.000 -0.039 0.000 1.282 12 A HN 1.658 nan 8.150 nan 0.000 0.404 13 V N -0.267 119.741 119.914 0.157 0.000 3.103 13 V HA 0.278 4.398 4.120 0.000 0.000 0.229 13 V C 1.737 177.888 176.094 0.094 0.000 1.304 13 V CA 1.309 63.698 62.300 0.149 0.000 1.298 13 V CB -1.114 30.819 31.823 0.183 0.000 1.093 13 V HN 1.035 nan 8.190 nan 0.000 0.489 14 K N 1.775 122.313 120.400 0.229 0.000 2.629 14 K HA -0.253 4.067 4.320 0.000 0.000 0.195 14 K C 0.524 177.202 176.600 0.131 0.000 1.013 14 K CA 1.635 58.018 56.287 0.161 0.000 0.905 14 K CB -0.607 31.962 32.500 0.115 0.000 0.913 14 K HN 1.704 nan 8.250 nan 0.000 0.532 15 A N -3.254 119.588 122.820 0.038 0.000 2.464 15 A HA 0.411 4.731 4.320 0.000 0.000 0.656 15 A C -0.232 177.329 177.584 -0.037 0.000 0.273 15 A CA -0.394 51.618 52.037 -0.042 0.000 0.184 15 A CB -0.871 18.080 19.000 -0.082 0.000 3.757 15 A HN 0.654 nan 8.150 nan 0.000 0.531 16 G N 0.526 109.204 108.800 -0.203 0.000 2.655 16 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 16 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 16 G C -1.102 173.676 174.900 -0.203 0.000 1.485 16 G CA 0.368 45.412 45.100 -0.093 0.000 0.869 16 G HN 1.729 nan 8.290 nan 0.000 0.540 17 D N -0.468 119.920 120.400 -0.021 0.000 2.371 17 D HA 0.357 4.997 4.640 0.000 0.000 0.242 17 D C 1.263 177.570 176.300 0.011 0.000 1.218 17 D CA 0.260 54.257 54.000 -0.004 0.000 0.945 17 D CB 0.984 41.879 40.800 0.160 0.000 1.137 17 D HN 0.547 nan 8.370 nan 0.000 0.464 18 T N -3.799 110.793 114.554 0.064 0.000 3.129 18 T HA 0.115 4.465 4.350 0.000 0.000 0.267 18 T C 0.729 175.454 174.700 0.043 0.000 1.018 18 T CA -0.653 61.466 62.100 0.031 0.000 0.903 18 T CB -0.076 68.885 68.868 0.155 0.000 1.067 18 T HN 0.460 nan 8.240 nan 0.000 0.549 19 R N 1.903 122.445 120.500 0.070 0.000 2.308 19 R HA 0.343 4.683 4.340 0.000 0.000 0.305 19 R C -0.817 175.514 176.300 0.051 0.000 1.053 19 R CA -0.472 55.672 56.100 0.074 0.000 0.957 19 R CB 0.408 30.763 30.300 0.092 0.000 1.022 19 R HN 0.205 nan 8.270 nan 0.000 0.461 20 N N 5.148 123.878 118.700 0.050 0.000 2.354 20 N HA 0.310 5.051 4.740 0.000 0.000 0.287 20 N C -1.036 174.511 175.510 0.061 0.000 1.016 20 N CA -0.531 52.547 53.050 0.047 0.000 0.871 20 N CB 1.288 39.794 38.487 0.031 0.000 1.299 20 N HN 0.637 nan 8.380 nan 0.000 0.482 21 I N -0.676 119.934 120.570 0.066 0.000 3.239 21 I HA 0.685 4.855 4.170 0.000 0.000 0.314 21 I C -0.722 175.438 176.117 0.072 0.000 1.126 21 I CA -0.510 60.830 61.300 0.067 0.000 0.973 21 I CB 2.383 40.418 38.000 0.058 0.000 1.252 21 I HN 0.217 nan 8.210 nan 0.000 0.463 22 T N 2.272 116.863 114.554 0.062 0.000 3.186 22 T HA 0.347 4.697 4.350 0.000 0.000 0.320 22 T C -0.793 173.926 174.700 0.032 0.000 0.955 22 T CA -0.184 61.954 62.100 0.063 0.000 1.030 22 T CB 0.474 69.391 68.868 0.082 0.000 1.013 22 T HN 0.943 nan 8.240 nan 0.000 0.454 23 D N 1.434 121.820 120.400 -0.022 0.000 4.100 23 D HA -0.224 4.416 4.640 0.000 0.000 0.138 23 D C 0.363 176.523 176.300 -0.234 0.000 0.819 23 D CA 1.670 55.601 54.000 -0.115 0.000 1.117 23 D CB -0.727 40.086 40.800 0.022 0.000 0.537 23 D HN 0.706 nan 8.370 nan 0.000 0.539 24 Y N 0.628 120.958 120.300 0.050 0.000 2.555 24 Y HA 0.400 4.950 4.550 0.000 0.000 0.259 24 Y C 0.751 176.680 175.900 0.047 0.000 1.179 24 Y CA 0.083 58.209 58.100 0.045 0.000 1.230 24 Y CB 0.882 39.362 38.460 0.033 0.000 1.146 24 Y HN -0.096 nan 8.280 nan 0.000 0.526 25 S N 0.357 116.143 115.700 0.144 0.000 2.593 25 S HA 0.545 5.015 4.470 0.000 0.000 0.297 25 S C -0.420 174.234 174.600 0.091 0.000 1.112 25 S CA -0.597 57.672 58.200 0.115 0.000 1.043 25 S CB 1.242 64.501 63.200 0.098 0.000 1.054 25 S HN 0.065 nan 8.310 nan 0.000 0.516 26 I N 3.053 123.675 120.570 0.086 0.000 2.331 26 I HA 0.262 4.432 4.170 0.000 0.000 0.292 26 I C 0.637 176.797 176.117 0.072 0.000 0.998 26 I CA -0.443 60.905 61.300 0.079 0.000 1.267 26 I CB 1.176 39.224 38.000 0.080 0.000 1.386 26 I HN 0.590 nan 8.210 nan 0.000 0.476 27 N N 2.887 121.627 118.700 0.068 0.000 2.336 27 N HA 0.007 4.747 4.740 0.000 0.000 0.177 27 N C 0.266 175.812 175.510 0.059 0.000 1.018 27 N CA 0.508 53.595 53.050 0.062 0.000 0.878 27 N CB 0.436 38.959 38.487 0.061 0.000 0.997 27 N HN 0.561 nan 8.380 nan 0.000 0.433 28 S N -1.025 114.713 115.700 0.062 0.000 2.542 28 S HA 0.371 4.841 4.470 0.000 0.000 0.276 28 S C -0.175 174.476 174.600 0.084 0.000 1.148 28 S CA -0.684 57.556 58.200 0.068 0.000 0.886 28 S CB 1.247 64.477 63.200 0.051 0.000 1.109 28 S HN 0.029 nan 8.310 nan 0.000 0.458 29 R N 1.285 121.853 120.500 0.113 0.000 2.280 29 R HA 0.167 4.507 4.340 0.000 0.000 0.195 29 R C -0.663 175.770 176.300 0.221 0.000 0.935 29 R CA 0.435 56.622 56.100 0.146 0.000 1.033 29 R CB 0.265 30.649 30.300 0.140 0.000 0.964 29 R HN 0.576 nan 8.270 nan 0.000 0.489 30 Y N 0.885 121.211 120.300 0.042 0.000 2.400 30 Y HA 0.268 4.818 4.550 0.000 0.000 0.335 30 Y C -1.527 174.376 175.900 0.005 0.000 1.066 30 Y CA -1.379 56.732 58.100 0.019 0.000 1.285 30 Y CB 1.081 39.521 38.460 -0.034 0.000 1.103 30 Y HN -0.184 nan 8.280 nan 0.000 0.490 31 E N 7.341 127.301 120.200 -0.399 0.000 2.580 31 E HA 0.478 4.828 4.350 0.000 0.000 0.248 31 E C -2.940 173.421 176.600 -0.399 0.000 1.018 31 E CA -2.419 53.785 56.400 -0.325 0.000 0.775 31 E CB 1.158 30.791 29.700 -0.111 0.000 1.378 31 E HN 0.295 nan 8.360 nan 0.000 0.401 32 P HA -0.040 nan 4.420 nan 0.000 0.263 32 P C -0.286 176.741 177.300 -0.455 0.000 1.168 32 P CA 0.403 63.204 63.100 -0.499 0.000 0.759 32 P CB 0.692 32.154 31.700 -0.397 0.000 0.782 33 K N 1.398 121.469 120.400 -0.549 0.000 2.521 33 K HA 0.187 4.507 4.320 0.000 0.000 0.213 33 K C -0.659 175.545 176.600 -0.660 0.000 1.223 33 K CA 0.119 56.125 56.287 -0.468 0.000 1.013 33 K CB 0.848 33.231 32.500 -0.195 0.000 1.017 33 K HN 0.172 nan 8.250 nan 0.000 0.591 34 V N 2.774 122.227 119.914 -0.768 0.000 2.384 34 V HA 0.466 4.586 4.120 0.000 0.000 0.287 34 V C -0.972 174.708 176.094 -0.690 0.000 1.020 34 V CA -0.682 61.308 62.300 -0.516 0.000 0.850 34 V CB 0.923 32.604 31.823 -0.237 0.000 0.987 34 V HN 0.036 nan 8.190 nan 0.000 0.436 35 F N 1.724 121.671 119.950 -0.003 0.000 2.522 35 F HA 0.510 5.037 4.527 0.000 0.000 0.324 35 F C 0.175 175.991 175.800 0.027 0.000 1.077 35 F CA -1.030 56.973 58.000 0.006 0.000 0.944 35 F CB 1.392 40.392 39.000 0.000 0.000 1.175 35 F HN 0.386 nan 8.300 nan 0.000 0.468 36 D N 0.890 121.423 120.400 0.223 0.000 2.347 36 D HA 0.210 4.850 4.640 0.000 0.000 0.235 36 D C -0.048 176.336 176.300 0.140 0.000 1.149 36 D CA -0.194 53.891 54.000 0.142 0.000 0.850 36 D CB 1.033 41.892 40.800 0.098 0.000 1.061 36 D HN 0.571 nan 8.370 nan 0.000 0.487 37 C N 3.428 122.812 119.300 0.140 0.000 2.754 37 C HA 0.627 5.087 4.460 0.000 0.000 0.276 37 C C 1.143 176.146 174.990 0.022 0.000 1.264 37 C CA 0.202 59.277 59.018 0.095 0.000 1.700 37 C CB -1.315 26.553 27.740 0.214 0.000 1.885 37 C HN 0.874 nan 8.230 nan 0.000 0.607 38 G N 0.953 109.780 108.800 0.045 0.000 2.756 38 G HA2 0.035 3.995 3.960 0.000 0.000 0.678 38 G HA3 0.035 3.995 3.960 0.000 0.000 0.678 38 G C -0.356 174.576 174.900 0.053 0.000 1.349 38 G CA -0.099 45.022 45.100 0.034 0.000 0.847 38 G HN 0.231 nan 8.290 nan 0.000 0.548 39 D N -0.352 120.089 120.400 0.069 0.000 2.882 39 D HA -0.205 4.435 4.640 0.000 0.000 0.229 39 D C 0.869 177.210 176.300 0.069 0.000 1.167 39 D CA 2.161 56.208 54.000 0.078 0.000 0.759 39 D CB -1.244 39.606 40.800 0.083 0.000 1.088 39 D HN 1.278 nan 8.370 nan 0.000 0.425 40 N N -1.203 117.536 118.700 0.065 0.000 2.754 40 N HA -0.227 4.513 4.740 0.000 0.000 0.248 40 N C -0.866 174.694 175.510 0.083 0.000 1.093 40 N CA 0.700 53.791 53.050 0.068 0.000 0.699 40 N CB -0.731 37.793 38.487 0.061 0.000 1.016 40 N HN 0.432 nan 8.380 nan 0.000 0.552 41 I N 1.015 121.646 120.570 0.101 0.000 2.466 41 I HA 0.396 4.566 4.170 0.000 0.000 0.289 41 I C 0.326 176.525 176.117 0.135 0.000 1.026 41 I CA -1.052 60.324 61.300 0.127 0.000 1.078 41 I CB 1.848 39.958 38.000 0.184 0.000 1.249 41 I HN -0.168 nan 8.210 nan 0.000 0.429 42 V N 4.092 124.074 119.914 0.113 0.000 2.581 42 V HA 0.758 4.878 4.120 0.000 0.000 0.303 42 V C -0.414 175.734 176.094 0.090 0.000 1.041 42 V CA -0.652 61.711 62.300 0.105 0.000 0.907 42 V CB 1.874 33.742 31.823 0.075 0.000 0.994 42 V HN 0.894 nan 8.190 nan 0.000 0.442 43 M N 3.248 122.909 119.600 0.100 0.000 2.520 43 M HA 0.773 5.253 4.480 0.000 0.000 0.283 43 M C -1.420 174.928 176.300 0.079 0.000 1.237 43 M CA -0.206 55.128 55.300 0.056 0.000 0.885 43 M CB 2.378 34.976 32.600 -0.003 0.000 1.727 43 M HN 0.927 nan 8.290 nan 0.000 0.468 44 S N 2.221 117.941 115.700 0.032 0.000 2.572 44 S HA 0.854 5.324 4.470 0.000 0.000 0.274 44 S C -1.593 173.014 174.600 0.012 0.000 1.150 44 S CA -0.337 57.880 58.200 0.028 0.000 0.944 44 S CB 1.772 64.956 63.200 -0.027 0.000 1.071 44 S HN 0.926 nan 8.310 nan 0.000 0.479 45 A N 4.775 127.609 122.820 0.024 0.000 2.508 45 A HA 0.487 4.807 4.320 0.000 0.000 0.336 45 A C -0.123 177.473 177.584 0.021 0.000 1.360 45 A CA -0.709 51.329 52.037 0.001 0.000 0.841 45 A CB 0.094 19.063 19.000 -0.053 0.000 1.136 45 A HN 0.798 nan 8.150 nan 0.000 0.489 46 N N 1.779 120.490 118.700 0.018 0.000 2.524 46 N HA 0.562 5.302 4.740 0.000 0.000 0.283 46 N C 0.731 176.259 175.510 0.031 0.000 1.142 46 N CA 1.267 54.325 53.050 0.015 0.000 0.984 46 N CB 1.368 39.841 38.487 -0.023 0.000 1.155 46 N HN 0.846 nan 8.380 nan 0.000 0.467 47 G N 2.594 111.425 108.800 0.052 0.000 1.781 47 G HA2 -0.154 3.806 3.960 0.000 0.000 0.082 47 G HA3 -0.154 3.806 3.960 0.000 0.000 0.082 47 G C -1.176 173.864 174.900 0.233 0.000 0.919 47 G CA -0.591 44.556 45.100 0.077 0.000 1.202 47 G HN 0.502 nan 8.290 nan 0.000 0.393 48 F N 3.913 123.957 119.950 0.157 0.000 2.404 48 F HA 0.721 5.248 4.527 0.000 0.000 0.359 48 F C 1.462 177.359 175.800 0.163 0.000 1.134 48 F CA -0.276 57.862 58.000 0.229 0.000 1.160 48 F CB 0.938 40.176 39.000 0.396 0.000 1.186 48 F HN 0.808 nan 8.300 nan 0.000 0.526 49 A N 5.581 128.331 122.820 -0.115 0.000 1.927 49 A HA -0.156 4.164 4.320 0.000 0.000 0.220 49 A C 2.346 179.700 177.584 -0.382 0.000 1.185 49 A CA 2.143 54.064 52.037 -0.193 0.000 0.639 49 A CB -1.251 17.697 19.000 -0.085 0.000 0.820 49 A HN 0.964 nan 8.150 nan 0.000 0.451 50 A N -0.435 121.888 122.820 -0.828 0.000 1.902 50 A HA -0.198 4.122 4.320 0.000 0.000 0.217 50 A C 1.828 179.171 177.584 -0.400 0.000 1.181 50 A CA 2.028 53.688 52.037 -0.629 0.000 0.623 50 A CB -0.581 17.971 19.000 -0.746 0.000 0.818 50 A HN 0.464 nan 8.150 nan 0.000 0.443 51 D N -0.591 119.545 120.400 -0.440 0.000 2.149 51 D HA -0.023 4.617 4.640 0.000 0.000 0.201 51 D C 2.116 178.402 176.300 -0.024 0.000 0.972 51 D CA 1.331 55.379 54.000 0.080 0.000 0.835 51 D CB -0.610 40.466 40.800 0.460 0.000 0.966 51 D HN 0.405 nan 8.370 nan 0.000 0.476 52 G N 0.614 109.369 108.800 -0.074 0.000 2.418 52 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 52 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 52 G C 1.356 176.195 174.900 -0.102 0.000 1.158 52 G CA 0.744 45.802 45.100 -0.070 0.000 0.771 52 G HN 0.138 nan 8.290 nan 0.000 0.545 53 D N 0.964 121.297 120.400 -0.113 0.000 2.097 53 D HA -0.003 4.637 4.640 0.000 0.000 0.197 53 D C 2.863 179.066 176.300 -0.161 0.000 0.984 53 D CA 1.216 55.132 54.000 -0.140 0.000 0.826 53 D CB -0.556 40.169 40.800 -0.126 0.000 0.973 53 D HN 0.269 nan 8.370 nan 0.000 0.460 54 A N 0.777 123.519 122.820 -0.130 0.000 1.883 54 A HA -0.182 4.138 4.320 0.000 0.000 0.217 54 A C 2.168 179.627 177.584 -0.207 0.000 1.186 54 A CA 1.256 53.233 52.037 -0.100 0.000 0.624 54 A CB -0.854 18.169 19.000 0.038 0.000 0.822 54 A HN 0.242 nan 8.150 nan 0.000 0.444 55 L N -0.121 120.865 121.223 -0.395 0.000 1.970 55 L HA -0.134 4.206 4.340 0.000 0.000 0.212 55 L C 2.491 179.218 176.870 -0.239 0.000 1.071 55 L CA 2.140 56.673 54.840 -0.511 0.000 0.751 55 L CB -0.709 40.960 42.059 -0.650 0.000 0.889 55 L HN 0.175 nan 8.230 nan 0.000 0.432 56 V N -0.058 119.746 119.914 -0.183 0.000 2.282 56 V HA -0.394 3.726 4.120 0.000 0.000 0.249 56 V C 2.675 178.712 176.094 -0.095 0.000 1.057 56 V CA 2.347 64.588 62.300 -0.099 0.000 1.032 56 V CB -0.732 30.994 31.823 -0.160 0.000 0.645 56 V HN 0.534 nan 8.190 nan 0.000 0.447 57 K N -0.380 119.923 120.400 -0.161 0.000 2.063 57 K HA -0.242 4.078 4.320 0.000 0.000 0.208 57 K C 2.390 178.947 176.600 -0.072 0.000 1.048 57 K CA 1.821 58.027 56.287 -0.134 0.000 0.928 57 K CB -0.147 32.276 32.500 -0.129 0.000 0.713 57 K HN 0.257 nan 8.250 nan 0.000 0.442 58 R N -0.645 119.820 120.500 -0.059 0.000 2.075 58 R HA -0.119 4.221 4.340 0.000 0.000 0.232 58 R C 2.125 178.432 176.300 0.013 0.000 1.126 58 R CA 1.599 57.688 56.100 -0.019 0.000 0.963 58 R CB -0.313 29.971 30.300 -0.027 0.000 0.858 58 R HN 0.230 nan 8.270 nan 0.000 0.435 59 F N 1.346 121.215 119.950 -0.135 0.000 2.186 59 F HA -0.081 4.446 4.527 0.000 0.000 0.299 59 F C 1.608 177.348 175.800 -0.100 0.000 1.090 59 F CA 1.459 59.381 58.000 -0.130 0.000 1.307 59 F CB 0.020 38.917 39.000 -0.171 0.000 1.019 59 F HN -0.140 nan 8.300 nan 0.000 0.489 60 K N 0.040 120.302 120.400 -0.229 0.000 2.057 60 K HA -0.219 4.101 4.320 0.000 0.000 0.207 60 K C 2.083 178.527 176.600 -0.260 0.000 1.049 60 K CA 1.383 57.487 56.287 -0.304 0.000 0.931 60 K CB -0.505 31.902 32.500 -0.154 0.000 0.714 60 K HN 0.332 nan 8.250 nan 0.000 0.440 61 N N 0.463 119.087 118.700 -0.126 0.000 2.309 61 N HA -0.125 4.615 4.740 0.000 0.000 0.182 61 N C 1.743 177.289 175.510 0.060 0.000 1.018 61 N CA 0.755 53.810 53.050 0.008 0.000 0.876 61 N CB 0.138 38.678 38.487 0.088 0.000 0.972 61 N HN 0.023 nan 8.380 nan 0.000 0.434 62 S N -0.261 115.380 115.700 -0.098 0.000 2.387 62 S HA -0.017 4.453 4.470 0.000 0.000 0.226 62 S C 2.007 176.486 174.600 -0.201 0.000 1.026 62 S CA 0.608 58.754 58.200 -0.089 0.000 0.972 62 S CB -0.069 63.053 63.200 -0.130 0.000 0.814 62 S HN 0.144 nan 8.310 nan 0.000 0.477 63 V N 2.009 121.636 119.914 -0.478 0.000 2.358 63 V HA -0.129 3.991 4.120 0.000 0.000 0.246 63 V C 2.485 178.276 176.094 -0.506 0.000 1.047 63 V CA 2.041 64.012 62.300 -0.548 0.000 1.035 63 V CB -0.613 30.843 31.823 -0.613 0.000 0.658 63 V HN 0.496 nan 8.190 nan 0.000 0.452 64 K N -1.026 119.153 120.400 -0.368 0.000 2.009 64 K HA -0.253 4.067 4.320 0.000 0.000 0.210 64 K C 1.964 178.206 176.600 -0.597 0.000 1.049 64 K CA 2.320 58.325 56.287 -0.470 0.000 0.929 64 K CB -0.293 31.954 32.500 -0.421 0.000 0.714 64 K HN 0.520 nan 8.250 nan 0.000 0.440 65 W N -0.239 120.942 121.300 -0.199 0.000 2.467 65 W HA -0.100 4.560 4.660 0.000 0.000 0.275 65 W C 2.021 178.547 176.519 0.011 0.000 1.239 65 W CA 0.634 57.987 57.345 0.014 0.000 1.266 65 W CB -0.368 29.142 29.460 0.083 0.000 1.112 65 W HN 0.219 nan 8.180 nan 0.000 0.576 66 Y N 0.480 120.745 120.300 -0.059 0.000 2.128 66 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 66 Y C 2.678 178.538 175.900 -0.066 0.000 1.154 66 Y CA 2.297 60.338 58.100 -0.097 0.000 1.149 66 Y CB -0.820 37.487 38.460 -0.254 0.000 0.976 66 Y HN -0.056 nan 8.280 nan 0.000 0.505 67 H N -1.052 118.005 119.070 -0.022 0.000 2.293 67 H HA -0.172 4.384 4.556 0.000 0.000 0.300 67 H C 2.220 177.501 175.328 -0.079 0.000 1.082 67 H CA 1.838 57.810 56.048 -0.127 0.000 1.308 67 H CB -1.099 28.521 29.762 -0.236 0.000 1.375 67 H HN 0.323 nan 8.280 nan 0.000 0.495 68 F N 1.650 121.589 119.950 -0.019 0.000 2.091 68 F HA -0.171 4.356 4.527 0.000 0.000 0.299 68 F C 1.508 177.294 175.800 -0.023 0.000 1.103 68 F CA 1.172 59.118 58.000 -0.090 0.000 1.228 68 F CB -0.615 38.227 39.000 -0.263 0.000 0.984 68 F HN 0.130 nan 8.300 nan 0.000 0.477 69 D N -0.109 120.421 120.400 0.217 0.000 2.676 69 D HA -0.047 4.593 4.640 0.000 0.000 0.239 69 D C 0.321 176.597 176.300 -0.041 0.000 1.213 69 D CA 0.194 54.257 54.000 0.105 0.000 0.835 69 D CB -1.190 39.693 40.800 0.138 0.000 1.009 69 D HN 0.380 nan 8.370 nan 0.000 0.479 70 N N 1.628 120.305 118.700 -0.038 0.000 3.271 70 N HA -0.033 4.707 4.740 0.000 0.000 0.303 70 N C -0.459 175.045 175.510 -0.009 0.000 1.415 70 N CA -0.248 52.794 53.050 -0.013 0.000 1.159 70 N CB 0.121 38.598 38.487 -0.016 0.000 1.432 70 N HN -0.087 nan 8.380 nan 0.000 0.521 71 D N 0.682 121.089 120.400 0.012 0.000 2.860 71 D HA -0.232 4.408 4.640 0.000 0.000 0.229 71 D C 0.184 176.525 176.300 0.067 0.000 1.169 71 D CA 1.119 55.117 54.000 -0.003 0.000 0.737 71 D CB -0.409 40.323 40.800 -0.113 0.000 1.080 71 D HN 0.634 nan 8.370 nan 0.000 0.424 72 K N 1.249 121.704 120.400 0.092 0.000 2.414 72 K HA 0.010 4.330 4.320 0.000 0.000 0.272 72 K C 0.432 177.250 176.600 0.364 0.000 0.993 72 K CA -0.048 56.328 56.287 0.147 0.000 0.964 72 K CB 0.713 33.256 32.500 0.071 0.000 0.925 72 K HN -0.042 nan 8.250 nan 0.000 0.487 73 K N 4.161 124.726 120.400 0.275 0.000 2.298 73 K HA 0.072 4.392 4.320 0.000 0.000 0.280 73 K C -0.657 176.093 176.600 0.249 0.000 1.032 73 K CA -0.591 55.860 56.287 0.274 0.000 0.958 73 K CB 0.553 33.139 32.500 0.143 0.000 0.978 73 K HN 0.420 nan 8.250 nan 0.000 0.472 74 L N 4.940 126.216 121.223 0.087 0.000 2.325 74 L HA 0.124 4.464 4.340 0.000 0.000 0.284 74 L C -0.403 176.412 176.870 -0.091 0.000 1.089 74 L CA 0.429 55.117 54.840 -0.253 0.000 0.836 74 L CB 0.463 42.205 42.059 -0.529 0.000 1.184 74 L HN 0.710 nan 8.230 nan 0.000 0.444 75 S N 3.772 119.438 115.700 -0.056 0.000 2.576 75 S HA 0.099 4.569 4.470 0.000 0.000 0.276 75 S C 1.386 175.975 174.600 -0.019 0.000 1.339 75 S CA -0.555 57.644 58.200 -0.002 0.000 1.039 75 S CB 0.681 63.896 63.200 0.026 0.000 0.902 75 S HN 0.664 nan 8.310 nan 0.000 0.516 76 I N 2.329 122.917 120.570 0.029 0.000 2.236 76 I HA -0.287 3.883 4.170 0.000 0.000 0.249 76 I C 2.255 178.307 176.117 -0.108 0.000 1.102 76 I CA 1.950 63.270 61.300 0.033 0.000 1.365 76 I CB -0.739 37.354 38.000 0.154 0.000 1.051 76 I HN 0.930 nan 8.210 nan 0.000 0.420 77 N N -0.802 117.863 118.700 -0.059 0.000 2.270 77 N HA -0.120 4.620 4.740 0.000 0.000 0.181 77 N C 1.709 177.114 175.510 -0.174 0.000 1.016 77 N CA 1.577 54.532 53.050 -0.158 0.000 0.870 77 N CB -0.683 37.834 38.487 0.050 0.000 0.979 77 N HN 0.298 nan 8.380 nan 0.000 0.431 78 S N 0.855 116.490 115.700 -0.109 0.000 2.387 78 S HA 0.128 4.598 4.470 0.000 0.000 0.226 78 S C 2.191 176.704 174.600 -0.144 0.000 1.026 78 S CA 0.820 58.954 58.200 -0.111 0.000 0.972 78 S CB -0.300 62.824 63.200 -0.127 0.000 0.814 78 S HN 0.639 nan 8.310 nan 0.000 0.477 79 A N 1.695 124.433 122.820 -0.136 0.000 1.902 79 A HA 0.106 4.426 4.320 0.000 0.000 0.217 79 A C 2.344 179.797 177.584 -0.217 0.000 1.181 79 A CA 1.666 53.678 52.037 -0.043 0.000 0.623 79 A CB -1.077 17.966 19.000 0.072 0.000 0.818 79 A HN 0.499 nan 8.150 nan 0.000 0.443 80 A N -0.048 122.560 122.820 -0.354 0.000 1.883 80 A HA -0.190 4.130 4.320 0.000 0.000 0.217 80 A C 2.195 179.458 177.584 -0.535 0.000 1.186 80 A CA 2.266 54.022 52.037 -0.469 0.000 0.624 80 A CB -0.467 17.888 19.000 -1.075 0.000 0.822 80 A HN 0.466 nan 8.150 nan 0.000 0.444 81 R N 0.611 120.893 120.500 -0.364 0.000 2.096 81 R HA -0.119 4.221 4.340 0.000 0.000 0.235 81 R C 1.905 178.216 176.300 0.018 0.000 1.127 81 R CA 2.072 58.105 56.100 -0.112 0.000 0.968 81 R CB -1.089 29.240 30.300 0.048 0.000 0.861 81 R HN 0.763 nan 8.270 nan 0.000 0.440 82 N N -0.446 118.229 118.700 -0.043 0.000 2.084 82 N HA -0.129 4.611 4.740 0.000 0.000 0.190 82 N C 1.688 177.201 175.510 0.006 0.000 1.030 82 N CA 1.528 54.587 53.050 0.015 0.000 0.849 82 N CB -0.072 38.440 38.487 0.041 0.000 1.012 82 N HN 0.252 nan 8.380 nan 0.000 0.423 83 I N 0.883 121.346 120.570 -0.179 0.000 2.361 83 I HA -0.273 3.897 4.170 0.000 0.000 0.251 83 I C 2.682 178.674 176.117 -0.208 0.000 1.133 83 I CA 0.940 62.017 61.300 -0.372 0.000 1.413 83 I CB -0.415 37.007 38.000 -0.963 0.000 1.073 83 I HN 0.418 nan 8.210 nan 0.000 0.424 84 Q N 0.721 120.493 119.800 -0.046 0.000 2.096 84 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 84 Q C 2.108 178.167 176.000 0.099 0.000 0.982 84 Q CA 1.981 57.855 55.803 0.118 0.000 0.850 84 Q CB -0.087 28.765 28.738 0.190 0.000 0.901 84 Q HN 0.538 nan 8.270 nan 0.000 0.422 85 H N -0.086 119.027 119.070 0.072 0.000 2.423 85 H HA -0.027 4.529 4.556 0.000 0.000 0.297 85 H C 1.869 177.264 175.328 0.112 0.000 1.075 85 H CA 1.498 57.610 56.048 0.107 0.000 1.342 85 H CB 0.040 29.846 29.762 0.074 0.000 1.395 85 H HN 0.219 nan 8.280 nan 0.000 0.530 86 L N -0.344 120.980 121.223 0.168 0.000 2.046 86 L HA -0.168 4.172 4.340 0.000 0.000 0.208 86 L C 2.008 178.992 176.870 0.191 0.000 1.077 86 L CA 0.994 55.917 54.840 0.139 0.000 0.747 86 L CB -0.329 41.755 42.059 0.041 0.000 0.896 86 L HN 0.275 nan 8.230 nan 0.000 0.432 87 L N -1.889 119.416 121.223 0.138 0.000 2.072 87 L HA -0.234 4.106 4.340 0.000 0.000 0.205 87 L C 2.468 179.415 176.870 0.128 0.000 1.079 87 L CA 1.203 56.156 54.840 0.188 0.000 0.752 87 L CB -0.526 41.606 42.059 0.121 0.000 0.906 87 L HN 0.165 nan 8.230 nan 0.000 0.436 88 Y N 0.715 121.021 120.300 0.009 0.000 2.497 88 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 88 Y C 2.242 178.108 175.900 -0.057 0.000 1.137 88 Y CA 0.948 59.013 58.100 -0.058 0.000 1.285 88 Y CB -0.163 38.229 38.460 -0.114 0.000 0.991 88 Y HN 0.095 nan 8.280 nan 0.000 0.556 89 G N -0.386 108.455 108.800 0.067 0.000 2.471 89 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 89 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 89 G C 1.258 176.125 174.900 -0.056 0.000 1.125 89 G CA 0.414 45.542 45.100 0.046 0.000 0.775 89 G HN 0.299 nan 8.290 nan 0.000 0.548 90 K N -0.122 120.200 120.400 -0.130 0.000 2.699 90 K HA 0.211 4.531 4.320 0.000 0.000 0.210 90 K C 1.715 178.165 176.600 -0.250 0.000 1.076 90 K CA -0.518 55.655 56.287 -0.190 0.000 1.109 90 K CB 0.666 32.927 32.500 -0.398 0.000 0.862 90 K HN 0.018 nan 8.250 nan 0.000 0.470 91 R N 0.391 120.591 120.500 -0.500 0.000 2.139 91 R HA -0.121 4.219 4.340 0.000 0.000 0.243 91 R C 0.515 176.401 176.300 -0.691 0.000 1.145 91 R CA 1.809 57.404 56.100 -0.841 0.000 0.976 91 R CB -0.149 29.183 30.300 -1.612 0.000 0.866 91 R HN 0.121 nan 8.270 nan 0.000 0.449 92 F N -1.484 118.423 119.950 -0.072 0.000 2.639 92 F HA 0.337 4.864 4.527 0.000 0.000 0.302 92 F C -0.078 175.800 175.800 0.129 0.000 1.097 92 F CA -0.338 57.667 58.000 0.008 0.000 1.294 92 F CB 0.500 39.493 39.000 -0.012 0.000 1.027 92 F HN -0.098 nan 8.300 nan 0.000 0.550 93 F N 1.416 121.391 119.950 0.042 0.000 2.866 93 F HA 0.372 4.899 4.527 0.000 0.000 0.411 93 F C -3.098 172.694 175.800 -0.012 0.000 1.271 93 F CA -3.182 54.844 58.000 0.043 0.000 1.136 93 F CB -0.147 38.854 39.000 0.002 0.000 2.430 93 F HN -0.195 nan 8.300 nan 0.000 0.544 94 P HA -0.000 nan 4.420 nan 0.000 0.267 94 P C -0.874 176.465 177.300 0.065 0.000 1.201 94 P CA 0.632 63.760 63.100 0.046 0.000 0.775 94 P CB 0.373 32.143 31.700 0.117 0.000 0.854 95 Y N 0.645 121.010 120.300 0.109 0.000 2.436 95 Y HA 0.105 4.655 4.550 0.000 0.000 0.343 95 Y C 0.751 176.788 175.900 0.228 0.000 1.008 95 Y CA -0.146 58.045 58.100 0.151 0.000 1.241 95 Y CB 0.140 38.630 38.460 0.050 0.000 1.153 95 Y HN 0.359 nan 8.280 nan 0.000 0.521 96 Y N 5.749 126.253 120.300 0.341 0.000 2.724 96 Y HA 0.369 4.919 4.550 0.000 0.000 0.354 96 Y C -0.299 175.716 175.900 0.192 0.000 1.270 96 Y CA -0.870 57.311 58.100 0.136 0.000 1.902 96 Y CB -0.683 37.736 38.460 -0.068 0.000 1.981 96 Y HN 0.315 nan 8.280 nan 0.000 0.428 97 V N 0.121 120.057 119.914 0.036 0.000 3.114 97 V HA 0.471 4.591 4.120 0.000 0.000 0.308 97 V C -1.318 174.795 176.094 0.031 0.000 1.168 97 V CA -1.072 61.236 62.300 0.013 0.000 1.015 97 V CB 2.039 33.904 31.823 0.070 0.000 1.050 97 V HN 0.398 nan 8.190 nan 0.000 0.433 98 H N 2.057 121.093 119.070 -0.057 0.000 2.595 98 H HA 0.716 5.272 4.556 0.000 0.000 0.313 98 H C -0.466 174.875 175.328 0.021 0.000 1.023 98 H CA 0.511 56.552 56.048 -0.012 0.000 1.218 98 H CB 1.213 30.956 29.762 -0.030 0.000 1.403 98 H HN 1.182 nan 8.280 nan 0.000 0.477 99 T N 5.247 120.043 114.554 0.403 0.000 2.895 99 T HA 0.677 5.027 4.350 0.000 0.000 0.283 99 T C -0.298 174.631 174.700 0.382 0.000 1.014 99 T CA -0.678 61.552 62.100 0.217 0.000 1.037 99 T CB 0.413 69.240 68.868 -0.069 0.000 1.006 99 T HN 0.529 nan 8.240 nan 0.000 0.468 100 I N 4.733 125.424 120.570 0.203 0.000 2.619 100 I HA 0.522 4.692 4.170 0.000 0.000 0.292 100 I C -0.488 175.722 176.117 0.155 0.000 1.100 100 I CA -1.284 60.156 61.300 0.233 0.000 1.043 100 I CB 2.210 40.268 38.000 0.096 0.000 1.239 100 I HN 0.743 nan 8.210 nan 0.000 0.420 101 I N 2.099 122.801 120.570 0.221 0.000 2.785 101 I HA 1.009 5.179 4.170 0.000 0.000 0.302 101 I C -0.812 175.399 176.117 0.157 0.000 1.069 101 I CA -0.591 60.790 61.300 0.134 0.000 1.045 101 I CB 2.251 40.292 38.000 0.069 0.000 1.236 101 I HN 0.596 nan 8.210 nan 0.000 0.429 102 A N 2.909 125.797 122.820 0.114 0.000 2.498 102 A HA 1.030 5.350 4.320 0.000 0.000 0.298 102 A C -0.295 177.347 177.584 0.097 0.000 1.075 102 A CA -0.017 52.079 52.037 0.097 0.000 0.714 102 A CB 1.610 20.650 19.000 0.067 0.000 1.299 102 A HN 1.431 nan 8.150 nan 0.000 0.407 103 G N -0.565 108.284 108.800 0.083 0.000 2.435 103 G HA2 0.516 4.476 3.960 0.000 0.000 0.228 103 G HA3 0.516 4.476 3.960 0.000 0.000 0.228 103 G C -1.908 173.022 174.900 0.051 0.000 1.198 103 G CA -0.509 44.638 45.100 0.078 0.000 0.948 103 G HN 0.955 nan 8.290 nan 0.000 0.487 104 L N 1.583 122.840 121.223 0.056 0.000 2.381 104 L HA 0.453 4.793 4.340 0.000 0.000 0.268 104 L C -0.275 176.625 176.870 0.050 0.000 0.997 104 L CA -1.098 53.761 54.840 0.032 0.000 0.818 104 L CB 2.116 44.194 42.059 0.032 0.000 1.310 104 L HN 0.853 nan 8.230 nan 0.000 0.416 105 D N 0.346 120.769 120.400 0.037 0.000 2.376 105 D HA -0.021 4.619 4.640 0.000 0.000 0.268 105 D C 0.271 176.597 176.300 0.044 0.000 1.252 105 D CA -0.296 53.739 54.000 0.058 0.000 1.041 105 D CB 0.450 41.279 40.800 0.048 0.000 1.109 105 D HN 0.491 nan 8.370 nan 0.000 0.552 106 E N -0.291 119.936 120.200 0.045 0.000 2.335 106 E HA 0.026 4.376 4.350 0.000 0.000 0.191 106 E C -0.638 175.978 176.600 0.027 0.000 1.150 106 E CA -0.176 56.247 56.400 0.038 0.000 1.001 106 E CB -0.272 29.453 29.700 0.042 0.000 1.127 106 E HN 0.148 nan 8.360 nan 0.000 0.462 107 K N -1.563 118.815 120.400 -0.036 0.000 6.766 107 K HA -0.101 4.219 4.320 0.000 0.000 0.584 107 K C 0.067 176.602 176.600 -0.107 0.000 2.569 107 K CA 0.666 56.902 56.287 -0.085 0.000 2.020 107 K CB -1.233 31.209 32.500 -0.098 0.000 2.476 107 K HN 0.367 nan 8.250 nan 0.000 0.221 108 G N 0.393 109.077 108.800 -0.193 0.000 2.380 108 G HA2 0.461 4.421 3.960 0.000 0.000 0.242 108 G HA3 0.461 4.421 3.960 0.000 0.000 0.242 108 G C -0.311 174.475 174.900 -0.190 0.000 1.298 108 G CA 0.357 45.322 45.100 -0.224 0.000 0.878 108 G HN 0.834 nan 8.290 nan 0.000 0.542 109 A N 1.243 123.988 122.820 -0.124 0.000 2.449 109 A HA 0.771 5.091 4.320 0.000 0.000 0.302 109 A C -1.023 176.503 177.584 -0.097 0.000 1.048 109 A CA -0.522 51.439 52.037 -0.127 0.000 0.708 109 A CB 2.237 21.217 19.000 -0.034 0.000 1.274 109 A HN 1.141 nan 8.150 nan 0.000 0.410 110 V N 1.653 121.441 119.914 -0.209 0.000 2.760 110 V HA 0.551 4.671 4.120 0.000 0.000 0.309 110 V C -1.700 174.229 176.094 -0.276 0.000 1.077 110 V CA -0.394 61.835 62.300 -0.119 0.000 0.910 110 V CB 1.900 33.671 31.823 -0.087 0.000 1.008 110 V HN 0.827 nan 8.190 nan 0.000 0.424 111 Y N 2.036 122.333 120.300 -0.005 0.000 2.406 111 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 111 Y C 0.282 176.136 175.900 -0.076 0.000 0.975 111 Y CA -0.511 57.537 58.100 -0.086 0.000 1.056 111 Y CB 2.438 40.831 38.460 -0.111 0.000 1.210 111 Y HN 0.643 nan 8.280 nan 0.000 0.448 112 S N 3.067 118.747 115.700 -0.033 0.000 2.513 112 S HA 0.839 5.309 4.470 0.000 0.000 0.299 112 S C -1.324 173.226 174.600 -0.085 0.000 1.087 112 S CA -0.544 57.731 58.200 0.126 0.000 1.012 112 S CB 0.827 64.161 63.200 0.223 0.000 1.044 112 S HN 0.333 nan 8.310 nan 0.000 0.485 113 F N 0.986 121.025 119.950 0.149 0.000 2.556 113 F HA 0.557 5.084 4.527 0.000 0.000 0.327 113 F C 0.631 176.381 175.800 -0.083 0.000 1.059 113 F CA -1.146 56.895 58.000 0.068 0.000 0.953 113 F CB 0.878 39.904 39.000 0.043 0.000 1.227 113 F HN 0.535 nan 8.300 nan 0.000 0.478 114 D N 1.137 121.627 120.400 0.149 0.000 2.354 114 D HA 0.277 4.917 4.640 0.000 0.000 0.247 114 D C -1.738 174.596 176.300 0.057 0.000 1.138 114 D CA -1.970 52.040 54.000 0.017 0.000 0.958 114 D CB 1.347 42.184 40.800 0.062 0.000 1.144 114 D HN 0.128 nan 8.370 nan 0.000 0.458 115 P HA -0.068 nan 4.420 nan 0.000 0.223 115 P C 0.587 177.937 177.300 0.084 0.000 1.151 115 P CA 0.827 63.951 63.100 0.040 0.000 0.787 115 P CB 0.254 31.955 31.700 0.002 0.000 0.788 116 V N -5.661 114.296 119.914 0.072 0.000 3.177 116 V HA 0.641 4.761 4.120 0.000 0.000 0.342 116 V C 1.208 177.414 176.094 0.187 0.000 1.379 116 V CA 0.245 62.583 62.300 0.063 0.000 1.191 116 V CB -0.558 31.245 31.823 -0.033 0.000 1.167 116 V HN 0.268 nan 8.190 nan 0.000 0.471 117 G N -0.039 108.894 108.800 0.221 0.000 2.179 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 117 G C 0.307 175.411 174.900 0.340 0.000 0.990 117 G CA 0.215 45.498 45.100 0.306 0.000 0.646 117 G HN 1.002 nan 8.290 nan 0.000 0.517 118 S N 0.404 116.245 115.700 0.235 0.000 2.548 118 S HA 0.685 5.155 4.470 0.000 0.000 0.277 118 S C -0.063 174.641 174.600 0.174 0.000 1.315 118 S CA 0.332 58.619 58.200 0.145 0.000 1.050 118 S CB 0.327 63.557 63.200 0.051 0.000 0.918 118 S HN 1.506 nan 8.310 nan 0.000 0.497 119 Y N 1.342 121.578 120.300 -0.106 0.000 2.615 119 Y HA 0.864 5.414 4.550 0.000 0.000 0.341 119 Y C -0.903 174.878 175.900 -0.198 0.000 1.089 119 Y CA -1.158 56.755 58.100 -0.311 0.000 1.049 119 Y CB 1.238 39.252 38.460 -0.745 0.000 1.296 119 Y HN 0.530 nan 8.280 nan 0.000 0.470 120 E N 1.066 121.191 120.200 -0.125 0.000 2.352 120 E HA 0.359 4.709 4.350 0.000 0.000 0.280 120 E C -1.773 174.782 176.600 -0.076 0.000 0.930 120 E CA -0.837 55.483 56.400 -0.134 0.000 0.765 120 E CB 2.018 31.636 29.700 -0.137 0.000 1.219 120 E HN 0.746 nan 8.360 nan 0.000 0.434 121 R N 2.327 122.724 120.500 -0.171 0.000 2.357 121 R HA 0.398 4.738 4.340 0.000 0.000 0.296 121 R C -0.583 175.527 176.300 -0.317 0.000 1.052 121 R CA 0.079 55.858 56.100 -0.534 0.000 0.988 121 R CB 0.654 30.570 30.300 -0.640 0.000 1.025 121 R HN 0.598 nan 8.270 nan 0.000 0.469 122 E N 2.001 122.018 120.200 -0.304 0.000 2.433 122 E HA 0.045 4.395 4.350 0.000 0.000 0.273 122 E C -0.384 176.116 176.600 -0.166 0.000 0.950 122 E CA -0.822 55.469 56.400 -0.181 0.000 0.796 122 E CB 1.865 31.495 29.700 -0.116 0.000 1.330 122 E HN 0.474 nan 8.360 nan 0.000 0.455 123 Q N 0.088 119.820 119.800 -0.113 0.000 2.033 123 Q HA 0.013 4.353 4.340 0.000 0.000 0.196 123 Q C 0.062 176.021 176.000 -0.068 0.000 0.970 123 Q CA 1.343 57.094 55.803 -0.085 0.000 0.828 123 Q CB 0.230 28.944 28.738 -0.039 0.000 0.895 123 Q HN 0.629 nan 8.270 nan 0.000 0.440 124 C N -1.033 118.232 119.300 -0.057 0.000 3.082 124 C HA 0.906 5.366 4.460 0.000 0.000 0.324 124 C C -1.245 173.728 174.990 -0.029 0.000 1.210 124 C CA -1.349 57.647 59.018 -0.037 0.000 1.366 124 C CB 1.634 29.356 27.740 -0.031 0.000 1.756 124 C HN 0.383 nan 8.230 nan 0.000 0.485 125 R N 1.554 122.046 120.500 -0.013 0.000 2.522 125 R HA 0.751 5.091 4.340 0.000 0.000 0.283 125 R C -0.923 175.363 176.300 -0.022 0.000 1.074 125 R CA 0.173 56.272 56.100 -0.002 0.000 0.925 125 R CB 1.286 31.602 30.300 0.028 0.000 1.205 125 R HN 1.621 nan 8.270 nan 0.000 0.436 126 A N 2.174 124.973 122.820 -0.034 0.000 2.306 126 A HA 0.819 5.139 4.320 0.000 0.000 0.314 126 A C -0.291 177.208 177.584 -0.141 0.000 1.164 126 A CA -0.152 51.839 52.037 -0.077 0.000 0.822 126 A CB 1.306 20.256 19.000 -0.083 0.000 1.130 126 A HN 0.839 nan 8.150 nan 0.000 0.496 127 G N -0.338 108.322 108.800 -0.233 0.000 2.571 127 G HA2 0.783 4.743 3.960 0.000 0.000 0.304 127 G HA3 0.783 4.743 3.960 0.000 0.000 0.304 127 G C 0.058 174.840 174.900 -0.196 0.000 1.314 127 G CA 0.103 44.965 45.100 -0.396 0.000 0.975 127 G HN 2.232 nan 8.290 nan 0.000 0.485 128 G N -0.337 108.405 108.800 -0.098 0.000 2.500 128 G HA2 0.342 4.302 3.960 0.000 0.000 0.209 128 G HA3 0.342 4.302 3.960 0.000 0.000 0.209 128 G C 1.241 176.079 174.900 -0.104 0.000 1.283 128 G CA 0.640 45.694 45.100 -0.078 0.000 0.960 128 G HN 1.934 nan 8.290 nan 0.000 0.528 129 A N -0.522 122.200 122.820 -0.163 0.000 1.869 129 A HA 0.200 4.520 4.320 0.000 0.000 0.218 129 A C 2.801 180.155 177.584 -0.383 0.000 1.203 129 A CA 4.124 55.983 52.037 -0.297 0.000 0.638 129 A CB -1.070 17.600 19.000 -0.551 0.000 0.831 129 A HN 2.517 nan 8.150 nan 0.000 0.450 130 A N -0.987 121.558 122.820 -0.458 0.000 2.278 130 A HA 0.521 4.841 4.320 0.000 0.000 0.212 130 A C 2.049 179.529 177.584 -0.173 0.000 1.213 130 A CA 1.171 53.035 52.037 -0.288 0.000 0.840 130 A CB -0.831 17.985 19.000 -0.306 0.000 0.866 130 A HN 1.097 nan 8.150 nan 0.000 0.489 131 A N 0.844 123.579 122.820 -0.142 0.000 1.927 131 A HA -0.209 4.111 4.320 0.000 0.000 0.220 131 A C 2.476 180.031 177.584 -0.049 0.000 1.185 131 A CA 2.351 54.334 52.037 -0.090 0.000 0.639 131 A CB -0.955 18.018 19.000 -0.045 0.000 0.820 131 A HN 1.096 nan 8.150 nan 0.000 0.451 132 S N -0.949 114.735 115.700 -0.027 0.000 2.447 132 S HA -0.015 4.455 4.470 0.000 0.000 0.233 132 S C 1.518 176.114 174.600 -0.006 0.000 1.006 132 S CA 1.414 59.611 58.200 -0.004 0.000 0.957 132 S CB -0.367 62.841 63.200 0.014 0.000 0.773 132 S HN 0.281 nan 8.310 nan 0.000 0.507 133 L N 0.718 121.926 121.223 -0.025 0.000 2.249 133 L HA 0.338 4.678 4.340 0.000 0.000 0.207 133 L C 2.327 179.175 176.870 -0.037 0.000 1.090 133 L CA 0.885 55.706 54.840 -0.032 0.000 0.802 133 L CB -0.341 41.690 42.059 -0.048 0.000 0.947 133 L HN 0.325 nan 8.230 nan 0.000 0.453 134 I N -1.804 118.734 120.570 -0.055 0.000 2.494 134 I HA -0.145 4.025 4.170 0.000 0.000 0.250 134 I C 2.255 178.407 176.117 0.059 0.000 1.112 134 I CA 0.564 61.856 61.300 -0.014 0.000 1.438 134 I CB -0.299 37.635 38.000 -0.111 0.000 1.111 134 I HN 0.196 nan 8.210 nan 0.000 0.431 135 M N 0.885 120.493 119.600 0.014 0.000 2.082 135 M HA -0.143 4.337 4.480 0.000 0.000 0.258 135 M C -0.131 176.186 176.300 0.028 0.000 1.069 135 M CA 2.258 57.566 55.300 0.013 0.000 1.102 135 M CB -2.616 29.985 32.600 0.001 0.000 1.336 135 M HN 0.044 nan 8.290 nan 0.000 0.404 136 P HA -0.192 nan 4.420 nan 0.000 0.215 136 P C 1.685 179.041 177.300 0.093 0.000 1.157 136 P CA 1.183 64.316 63.100 0.054 0.000 0.874 136 P CB -0.389 31.346 31.700 0.057 0.000 0.790 137 F N 0.182 120.108 119.950 -0.039 0.000 2.069 137 F HA -0.198 4.329 4.527 0.000 0.000 0.298 137 F C 1.854 177.627 175.800 -0.044 0.000 1.113 137 F CA 1.502 59.480 58.000 -0.037 0.000 1.214 137 F CB -1.188 37.785 39.000 -0.045 0.000 0.978 137 F HN -0.249 nan 8.300 nan 0.000 0.474 138 L N 0.619 121.754 121.223 -0.147 0.000 2.083 138 L HA -0.216 4.124 4.340 0.000 0.000 0.209 138 L C 2.225 178.952 176.870 -0.240 0.000 1.083 138 L CA 1.728 56.405 54.840 -0.271 0.000 0.752 138 L CB -1.308 40.679 42.059 -0.121 0.000 0.899 138 L HN 0.155 nan 8.230 nan 0.000 0.433 139 D N -1.050 119.268 120.400 -0.138 0.000 2.144 139 D HA -0.219 4.421 4.640 0.000 0.000 0.199 139 D C 1.915 178.132 176.300 -0.139 0.000 0.984 139 D CA 1.189 55.117 54.000 -0.120 0.000 0.834 139 D CB -0.127 40.637 40.800 -0.059 0.000 0.955 139 D HN 0.497 nan 8.370 nan 0.000 0.465 140 N N 0.088 118.711 118.700 -0.129 0.000 2.148 140 N HA -0.115 4.625 4.740 0.000 0.000 0.186 140 N C 1.454 176.883 175.510 -0.135 0.000 1.031 140 N CA 0.626 53.625 53.050 -0.085 0.000 0.848 140 N CB 0.285 38.759 38.487 -0.022 0.000 1.005 140 N HN 0.013 nan 8.380 nan 0.000 0.427 141 Q N 0.178 119.776 119.800 -0.336 0.000 2.424 141 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 141 Q C 1.775 177.482 176.000 -0.488 0.000 0.933 141 Q CA 0.366 55.953 55.803 -0.361 0.000 0.929 141 Q CB 0.731 29.078 28.738 -0.651 0.000 1.037 141 Q HN 0.317 nan 8.270 nan 0.000 0.511 142 V N 0.694 120.269 119.914 -0.564 0.000 2.806 142 V HA 0.039 4.159 4.120 0.000 0.000 0.239 142 V C 1.131 176.688 176.094 -0.894 0.000 1.113 142 V CA 0.703 62.601 62.300 -0.670 0.000 1.137 142 V CB 0.085 31.661 31.823 -0.412 0.000 0.865 142 V HN 0.254 nan 8.190 nan 0.000 0.482 143 N N -0.424 117.919 118.700 -0.595 0.000 2.235 143 N HA 0.126 4.866 4.740 0.000 0.000 0.209 143 N C 0.821 176.152 175.510 -0.299 0.000 1.122 143 N CA 0.124 52.906 53.050 -0.447 0.000 0.845 143 N CB 0.568 38.923 38.487 -0.220 0.000 1.004 143 N HN 0.303 nan 8.380 nan 0.000 0.499 144 F N -0.031 119.839 119.950 -0.134 0.000 2.093 144 F HA -0.378 4.149 4.527 0.000 0.000 0.422 144 F C 0.625 176.381 175.800 -0.074 0.000 1.007 144 F CA 1.463 59.401 58.000 -0.104 0.000 1.756 144 F CB -1.368 37.574 39.000 -0.096 0.000 0.985 144 F HN 0.124 nan 8.300 nan 0.000 0.233 145 Y N 0.590 120.945 120.300 0.093 0.000 2.429 145 Y HA 0.618 5.169 4.550 0.000 0.000 0.342 145 Y C 0.072 176.023 175.900 0.086 0.000 1.004 145 Y CA -1.432 56.703 58.100 0.058 0.000 1.075 145 Y CB 1.047 39.517 38.460 0.017 0.000 1.214 145 Y HN 0.089 nan 8.280 nan 0.000 0.455 146 L N 3.437 124.802 121.223 0.235 0.000 2.464 146 L HA 0.395 4.735 4.340 0.000 0.000 0.264 146 L C 0.492 177.628 176.870 0.443 0.000 1.199 146 L CA -0.573 54.431 54.840 0.274 0.000 0.818 146 L CB 0.454 42.595 42.059 0.137 0.000 1.102 146 L HN 0.664 nan 8.230 nan 0.000 0.473 147 S N 0.110 115.971 115.700 0.268 0.000 2.713 147 S HA 0.216 4.686 4.470 0.000 0.000 0.283 147 S C 0.766 175.350 174.600 -0.028 0.000 1.161 147 S CA -0.615 57.679 58.200 0.157 0.000 0.999 147 S CB 1.800 65.023 63.200 0.037 0.000 1.039 147 S HN 0.463 nan 8.310 nan 0.000 0.548 148 V N 0.994 120.530 119.914 -0.629 0.000 2.469 148 V HA -0.152 3.968 4.120 0.000 0.000 0.251 148 V C 2.136 178.077 176.094 -0.254 0.000 1.064 148 V CA 2.440 64.227 62.300 -0.855 0.000 1.066 148 V CB -1.146 30.033 31.823 -1.073 0.000 0.667 148 V HN 0.931 nan 8.190 nan 0.000 0.461 149 E N 0.019 120.125 120.200 -0.157 0.000 2.072 149 E HA -0.193 4.157 4.350 0.000 0.000 0.191 149 E C 2.158 178.749 176.600 -0.015 0.000 0.985 149 E CA 1.399 57.761 56.400 -0.063 0.000 0.801 149 E CB -0.291 29.383 29.700 -0.043 0.000 0.750 149 E HN 0.659 nan 8.360 nan 0.000 0.452 150 E N 0.252 120.460 120.200 0.012 0.000 2.106 150 E HA -0.100 4.250 4.350 0.000 0.000 0.192 150 E C 1.886 178.522 176.600 0.060 0.000 0.984 150 E CA 0.662 57.087 56.400 0.041 0.000 0.806 150 E CB -0.157 29.580 29.700 0.061 0.000 0.750 150 E HN 0.082 nan 8.360 nan 0.000 0.458 151 V N 0.941 120.917 119.914 0.104 0.000 2.343 151 V HA -0.233 3.887 4.120 0.000 0.000 0.247 151 V C 2.259 178.414 176.094 0.103 0.000 1.051 151 V CA 1.420 63.809 62.300 0.147 0.000 1.036 151 V CB -0.439 31.576 31.823 0.319 0.000 0.654 151 V HN 0.334 nan 8.190 nan 0.000 0.451 152 I N 0.086 120.694 120.570 0.063 0.000 2.335 152 I HA -0.241 3.929 4.170 0.000 0.000 0.251 152 I C 2.365 178.482 176.117 -0.000 0.000 1.129 152 I CA 1.692 63.012 61.300 0.035 0.000 1.402 152 I CB -1.183 36.824 38.000 0.011 0.000 1.069 152 I HN 0.413 nan 8.210 nan 0.000 0.424 153 K N 0.484 120.888 120.400 0.006 0.000 2.057 153 K HA -0.089 4.231 4.320 0.000 0.000 0.206 153 K C 2.194 178.833 176.600 0.064 0.000 1.050 153 K CA 0.996 57.284 56.287 0.002 0.000 0.935 153 K CB -0.167 32.341 32.500 0.013 0.000 0.715 153 K HN 0.263 nan 8.250 nan 0.000 0.439 154 L N 0.717 121.999 121.223 0.098 0.000 2.083 154 L HA -0.181 4.159 4.340 0.000 0.000 0.209 154 L C 2.366 179.374 176.870 0.230 0.000 1.083 154 L CA 0.805 55.752 54.840 0.179 0.000 0.752 154 L CB -0.495 41.600 42.059 0.061 0.000 0.899 154 L HN -0.013 nan 8.230 nan 0.000 0.433 155 V N -0.065 119.953 119.914 0.173 0.000 2.261 155 V HA -0.288 3.832 4.120 0.000 0.000 0.246 155 V C 2.635 178.893 176.094 0.272 0.000 1.047 155 V CA 1.814 64.259 62.300 0.241 0.000 1.015 155 V CB -0.589 31.340 31.823 0.177 0.000 0.642 155 V HN 0.414 nan 8.190 nan 0.000 0.446 156 R N -0.213 120.342 120.500 0.091 0.000 2.081 156 R HA -0.160 4.180 4.340 0.000 0.000 0.235 156 R C 2.051 178.384 176.300 0.054 0.000 1.131 156 R CA 1.701 57.803 56.100 0.003 0.000 0.960 156 R CB -0.426 29.748 30.300 -0.210 0.000 0.856 156 R HN 0.497 nan 8.270 nan 0.000 0.436 157 D N -0.118 120.317 120.400 0.059 0.000 2.183 157 D HA -0.046 4.594 4.640 0.000 0.000 0.203 157 D C 1.850 178.111 176.300 -0.066 0.000 0.969 157 D CA 1.002 55.003 54.000 0.001 0.000 0.842 157 D CB -0.046 40.779 40.800 0.042 0.000 0.957 157 D HN 0.002 nan 8.370 nan 0.000 0.484 158 S N -0.218 115.512 115.700 0.050 0.000 2.368 158 S HA -0.107 4.363 4.470 0.000 0.000 0.225 158 S C 1.711 176.209 174.600 -0.170 0.000 1.030 158 S CA 0.704 58.865 58.200 -0.066 0.000 0.999 158 S CB -0.244 62.995 63.200 0.064 0.000 0.844 158 S HN 0.218 nan 8.310 nan 0.000 0.459 159 F N 1.844 121.767 119.950 -0.044 0.000 2.259 159 F HA -0.055 4.472 4.527 0.000 0.000 0.298 159 F C 2.866 178.633 175.800 -0.055 0.000 1.088 159 F CA 1.319 59.292 58.000 -0.045 0.000 1.358 159 F CB -0.920 38.060 39.000 -0.033 0.000 1.040 159 F HN 0.267 nan 8.300 nan 0.000 0.505 160 T N -3.912 110.693 114.554 0.086 0.000 2.904 160 T HA -0.102 4.248 4.350 0.000 0.000 0.267 160 T C 2.136 176.818 174.700 -0.030 0.000 1.059 160 T CA 1.369 63.483 62.100 0.022 0.000 1.137 160 T CB -0.592 68.270 68.868 -0.010 0.000 0.879 160 T HN 0.080 nan 8.240 nan 0.000 0.467 161 S N 1.697 117.342 115.700 -0.092 0.000 2.371 161 S HA 0.194 4.664 4.470 0.000 0.000 0.224 161 S C 2.632 177.171 174.600 -0.101 0.000 1.029 161 S CA 0.844 58.964 58.200 -0.133 0.000 0.978 161 S CB -0.746 62.303 63.200 -0.253 0.000 0.833 161 S HN 0.735 nan 8.310 nan 0.000 0.466 162 A N 1.210 123.956 122.820 -0.122 0.000 1.902 162 A HA -0.107 4.213 4.320 0.000 0.000 0.217 162 A C 2.254 179.836 177.584 -0.003 0.000 1.181 162 A CA 1.985 53.962 52.037 -0.099 0.000 0.623 162 A CB -1.292 17.571 19.000 -0.227 0.000 0.818 162 A HN 0.467 nan 8.150 nan 0.000 0.443 163 T N 0.068 114.633 114.554 0.018 0.000 2.881 163 T HA -0.093 4.257 4.350 0.000 0.000 0.270 163 T C 1.660 176.386 174.700 0.044 0.000 1.068 163 T CA 1.410 63.545 62.100 0.058 0.000 1.131 163 T CB -0.161 68.750 68.868 0.071 0.000 0.871 163 T HN 0.484 nan 8.240 nan 0.000 0.479 164 E N 0.786 120.995 120.200 0.015 0.000 2.158 164 E HA 0.044 4.394 4.350 0.000 0.000 0.191 164 E C 2.087 178.693 176.600 0.010 0.000 0.982 164 E CA 0.678 57.082 56.400 0.007 0.000 0.823 164 E CB 0.102 29.793 29.700 -0.016 0.000 0.766 164 E HN 0.289 nan 8.360 nan 0.000 0.468 165 R N -0.394 120.116 120.500 0.017 0.000 2.404 165 R HA 0.152 4.492 4.340 0.000 0.000 0.237 165 R C 0.083 176.400 176.300 0.028 0.000 0.907 165 R CA 0.018 56.127 56.100 0.014 0.000 1.063 165 R CB 0.183 30.484 30.300 0.001 0.000 1.134 165 R HN 0.145 nan 8.270 nan 0.000 0.529 166 H N 0.813 119.877 119.070 -0.010 0.000 2.646 166 H HA 0.209 4.765 4.556 0.000 0.000 0.328 166 H C 1.574 176.912 175.328 0.017 0.000 0.998 166 H CA -0.332 55.715 56.048 -0.002 0.000 1.225 166 H CB 1.063 30.814 29.762 -0.018 0.000 1.457 166 H HN -0.011 nan 8.280 nan 0.000 0.505 167 I N 0.978 121.527 120.570 -0.034 0.000 2.850 167 I HA -0.130 4.040 4.170 0.000 0.000 0.266 167 I C 0.610 176.826 176.117 0.164 0.000 1.257 167 I CA 1.129 62.471 61.300 0.069 0.000 1.465 167 I CB 0.024 38.048 38.000 0.041 0.000 1.091 167 I HN 0.594 nan 8.210 nan 0.000 0.467 168 Q N 1.047 121.066 119.800 0.365 0.000 2.319 168 Q HA 0.283 4.623 4.340 0.000 0.000 0.202 168 Q C 0.009 176.104 176.000 0.159 0.000 0.896 168 Q CA -0.020 55.931 55.803 0.248 0.000 0.942 168 Q CB 1.054 29.942 28.738 0.250 0.000 1.083 168 Q HN 0.406 nan 8.270 nan 0.000 0.510 169 V N 0.489 120.505 119.914 0.169 0.000 2.435 169 V HA 0.789 4.909 4.120 0.000 0.000 0.290 169 V C 0.413 176.582 176.094 0.127 0.000 1.030 169 V CA -0.198 62.171 62.300 0.115 0.000 0.881 169 V CB 1.268 33.133 31.823 0.070 0.000 0.983 169 V HN 0.386 nan 8.190 nan 0.000 0.445 170 G N 2.496 111.374 108.800 0.130 0.000 2.333 170 G HA2 0.429 4.389 3.960 0.000 0.000 0.288 170 G HA3 0.429 4.389 3.960 0.000 0.000 0.288 170 G C -0.656 174.310 174.900 0.110 0.000 1.286 170 G CA 0.268 45.436 45.100 0.113 0.000 0.865 170 G HN 0.513 nan 8.290 nan 0.000 0.506 171 D N -1.481 118.979 120.400 0.100 0.000 3.821 171 D HA -0.160 4.480 4.640 0.000 0.000 0.204 171 D C 0.872 177.253 176.300 0.135 0.000 1.303 171 D CA 3.425 57.498 54.000 0.122 0.000 2.340 171 D CB -1.352 39.535 40.800 0.145 0.000 1.233 171 D HN 1.939 nan 8.370 nan 0.000 0.420 172 G N -0.383 108.494 108.800 0.129 0.000 2.667 172 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 172 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 172 G C -2.189 172.693 174.900 -0.030 0.000 1.467 172 G CA -0.342 44.794 45.100 0.059 0.000 0.852 172 G HN 0.272 nan 8.290 nan 0.000 0.521 173 L N 0.414 121.474 121.223 -0.272 0.000 2.343 173 L HA 0.794 5.134 4.340 0.000 0.000 0.278 173 L C -0.384 176.402 176.870 -0.141 0.000 0.996 173 L CA -0.780 53.888 54.840 -0.287 0.000 0.831 173 L CB 1.764 43.604 42.059 -0.365 0.000 1.232 173 L HN 0.643 nan 8.230 nan 0.000 0.413 174 E N 5.191 125.383 120.200 -0.015 0.000 2.158 174 E HA 0.598 4.948 4.350 0.000 0.000 0.271 174 E C -1.388 175.204 176.600 -0.014 0.000 0.911 174 E CA -0.526 55.948 56.400 0.124 0.000 0.767 174 E CB 1.202 31.026 29.700 0.206 0.000 1.120 174 E HN 0.688 nan 8.360 nan 0.000 0.405 175 I N 4.405 124.991 120.570 0.025 0.000 2.474 175 I HA 0.317 4.487 4.170 0.000 0.000 0.294 175 I C -0.981 175.156 176.117 0.033 0.000 1.005 175 I CA -1.139 60.172 61.300 0.018 0.000 1.113 175 I CB 1.414 39.450 38.000 0.060 0.000 1.289 175 I HN 0.397 nan 8.210 nan 0.000 0.436 176 L N 6.785 128.025 121.223 0.028 0.000 2.305 176 L HA 0.485 4.825 4.340 0.000 0.000 0.284 176 L C -0.591 176.317 176.870 0.063 0.000 1.013 176 L CA -0.160 54.702 54.840 0.037 0.000 0.819 176 L CB 1.390 43.463 42.059 0.022 0.000 1.227 176 L HN 0.373 nan 8.230 nan 0.000 0.417 177 I N 4.173 124.784 120.570 0.068 0.000 2.359 177 I HA 0.436 4.606 4.170 0.000 0.000 0.294 177 I C -0.342 175.831 176.117 0.094 0.000 0.987 177 I CA -0.420 60.936 61.300 0.093 0.000 1.225 177 I CB 1.725 39.766 38.000 0.068 0.000 1.366 177 I HN 0.117 nan 8.210 nan 0.000 0.466 178 V N 5.507 125.497 119.914 0.126 0.000 2.384 178 V HA 0.744 4.864 4.120 0.000 0.000 0.287 178 V C 0.182 176.358 176.094 0.136 0.000 1.020 178 V CA -0.368 61.998 62.300 0.110 0.000 0.850 178 V CB 1.460 33.340 31.823 0.096 0.000 0.987 178 V HN 0.938 nan 8.190 nan 0.000 0.436 179 T N 1.408 116.024 114.554 0.103 0.000 2.804 179 T HA 0.595 4.945 4.350 0.000 0.000 0.290 179 T C -0.285 174.457 174.700 0.070 0.000 1.099 179 T CA -1.066 61.096 62.100 0.104 0.000 1.011 179 T CB 1.855 70.776 68.868 0.087 0.000 1.291 179 T HN 0.690 nan 8.240 nan 0.000 0.523 183 G N 0.179 109.001 108.800 0.036 0.000 2.342 183 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 183 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 183 G C -1.385 173.541 174.900 0.044 0.000 1.243 183 G CA -0.360 44.762 45.100 0.037 0.000 1.083 183 G HN 0.181 nan 8.290 nan 0.000 0.500 184 V N 1.166 121.105 119.914 0.041 0.000 2.417 184 V HA 0.774 4.894 4.120 0.000 0.000 0.291 184 V C 0.571 176.686 176.094 0.035 0.000 1.024 184 V CA -0.377 61.950 62.300 0.046 0.000 0.861 184 V CB 1.417 33.270 31.823 0.050 0.000 0.985 184 V HN 0.935 nan 8.190 nan 0.000 0.436 185 R N 3.736 124.257 120.500 0.036 0.000 2.803 185 R HA 0.705 5.045 4.340 0.000 0.000 0.276 185 R C -1.065 175.251 176.300 0.027 0.000 0.978 185 R CA -0.855 55.260 56.100 0.025 0.000 0.939 185 R CB 1.947 32.258 30.300 0.019 0.000 1.179 185 R HN 0.684 nan 8.270 nan 0.000 0.472 186 K N 1.542 121.953 120.400 0.018 0.000 2.316 186 K HA 0.343 4.663 4.320 0.000 0.000 0.251 186 K C -1.191 175.414 176.600 0.007 0.000 0.934 186 K CA -0.691 55.608 56.287 0.019 0.000 0.802 186 K CB 2.369 34.880 32.500 0.018 0.000 1.171 186 K HN 0.503 nan 8.250 nan 0.000 0.426 187 E N 1.658 121.865 120.200 0.013 0.000 2.288 187 E HA 0.413 4.763 4.350 0.000 0.000 0.268 187 E C -1.610 174.947 176.600 -0.072 0.000 0.885 187 E CA -0.878 55.486 56.400 -0.060 0.000 0.767 187 E CB 2.147 31.850 29.700 0.005 0.000 1.220 187 E HN 0.304 nan 8.360 nan 0.000 0.427 188 F N 2.256 121.915 119.950 -0.485 0.000 2.556 188 F HA 0.507 5.034 4.527 0.000 0.000 0.314 188 F C -1.865 173.506 175.800 -0.715 0.000 1.106 188 F CA -0.516 57.239 58.000 -0.408 0.000 0.911 188 F CB 1.140 40.001 39.000 -0.232 0.000 1.190 188 F HN 0.385 nan 8.300 nan 0.000 0.448 189 Y N 3.214 122.918 120.300 -0.994 0.000 2.492 189 Y HA 0.375 4.925 4.550 0.000 0.000 0.346 189 Y C -0.271 175.047 175.900 -0.970 0.000 0.997 189 Y CA -1.151 56.505 58.100 -0.741 0.000 1.025 189 Y CB 1.661 39.905 38.460 -0.360 0.000 1.263 189 Y HN 0.455 nan 8.280 nan 0.000 0.454 190 E N 3.141 123.094 120.200 -0.410 0.000 2.373 190 E HA 0.411 4.761 4.350 0.000 0.000 0.263 190 E C -0.941 175.594 176.600 -0.108 0.000 1.073 190 E CA -0.211 56.052 56.400 -0.229 0.000 0.894 190 E CB 1.385 31.059 29.700 -0.044 0.000 1.008 190 E HN 0.509 nan 8.360 nan 0.000 0.420 191 L N 1.312 122.510 121.223 -0.042 0.000 2.333 191 L HA 0.369 4.709 4.340 0.000 0.000 0.263 191 L C 0.097 176.987 176.870 0.034 0.000 1.014 191 L CA -1.063 53.781 54.840 0.006 0.000 0.820 191 L CB 1.789 43.868 42.059 0.033 0.000 1.352 191 L HN 0.265 nan 8.230 nan 0.000 0.421 192 K N 0.683 121.106 120.400 0.038 0.000 2.527 192 K HA 0.019 4.339 4.320 0.000 0.000 0.278 192 K C 0.347 176.981 176.600 0.056 0.000 0.981 192 K CA 0.374 56.686 56.287 0.042 0.000 1.009 192 K CB 0.546 33.068 32.500 0.036 0.000 0.895 192 K HN 0.429 nan 8.250 nan 0.000 0.493 193 R N 1.415 121.948 120.500 0.055 0.000 2.359 193 R HA -0.015 4.325 4.340 0.000 0.000 0.231 193 R C 0.130 176.467 176.300 0.062 0.000 0.913 193 R CA -0.036 56.103 56.100 0.064 0.000 1.075 193 R CB -0.030 30.308 30.300 0.063 0.000 1.087 193 R HN 0.694 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683