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 1du5_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVFTVVNQcP FTVWAASVPV GGGRQLNRGE SWRITAPAGT TAARIWARTG DATA SEQUENCE cKFDASGRGS cRTGDcGGVL QcTGYGRAPN TLAEYALKQF NNLDFFDISL DATA SEQUENCE IDGFNVPMSF LPDGGSGcSR GPRcAVDVNA RcPAELRQDG VcNNAcPVFK DATA SEQUENCE KDEYccVGSA ANDcHPTNYS RYFKGQcPDA YSYPKDDATS TFTcPAGTNY DATA SEQUENCE KVVFcP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.481 177.584 -0.172 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 1 A CB 0.000 18.909 19.000 -0.153 0.000 0.831 2 V N 1.563 121.292 119.914 -0.309 0.000 2.435 2 V HA 0.574 4.485 4.120 -0.348 0.000 0.290 2 V C -0.989 174.822 176.094 -0.471 0.000 1.030 2 V CA -0.152 62.002 62.300 -0.243 0.000 0.881 2 V CB 1.080 32.800 31.823 -0.173 0.000 0.983 2 V HN 0.656 nan 8.190 nan 0.000 0.445 3 F N 2.570 122.426 119.950 -0.156 0.000 2.388 3 F HA 0.431 4.746 4.527 -0.353 0.000 0.358 3 F C 0.666 176.333 175.800 -0.221 0.000 1.122 3 F CA -0.238 57.644 58.000 -0.197 0.000 1.056 3 F CB 1.798 40.623 39.000 -0.291 0.000 1.155 3 F HN 0.385 nan 8.300 nan 0.000 0.461 4 T N 4.414 118.921 114.554 -0.079 0.000 2.749 4 T HA 0.538 4.678 4.350 -0.348 0.000 0.287 4 T C -0.802 173.836 174.700 -0.103 0.000 0.970 4 T CA -0.501 61.550 62.100 -0.082 0.000 0.980 4 T CB 0.367 69.188 68.868 -0.079 0.000 0.924 4 T HN 0.275 nan 8.240 nan 0.000 0.456 5 V N 6.901 126.758 119.914 -0.096 0.000 2.350 5 V HA 0.439 4.350 4.120 -0.348 0.000 0.276 5 V C -0.037 175.993 176.094 -0.107 0.000 1.028 5 V CA -0.628 61.571 62.300 -0.168 0.000 0.860 5 V CB 1.290 33.093 31.823 -0.033 0.000 0.990 5 V HN 0.744 nan 8.190 nan 0.000 0.453 6 V N 4.270 124.062 119.914 -0.203 0.000 2.459 6 V HA 0.419 4.329 4.120 -0.348 0.000 0.295 6 V C 0.026 176.063 176.094 -0.095 0.000 1.029 6 V CA -0.795 61.444 62.300 -0.102 0.000 0.874 6 V CB 1.929 33.701 31.823 -0.085 0.000 0.985 6 V HN 0.857 nan 8.190 nan 0.000 0.438 7 N N 3.648 122.370 118.700 0.035 0.000 2.462 7 N HA 0.242 4.773 4.740 -0.348 0.000 0.242 7 N C 0.464 175.976 175.510 0.004 0.000 1.010 7 N CA -0.021 53.107 53.050 0.130 0.000 0.939 7 N CB 1.259 39.818 38.487 0.119 0.000 1.127 7 N HN 0.681 nan 8.380 nan 0.000 0.509 8 Q N 1.387 121.181 119.800 -0.011 0.000 2.282 8 Q HA 0.196 4.327 4.340 -0.348 0.000 0.206 8 Q C -0.055 175.871 176.000 -0.123 0.000 0.878 8 Q CA -0.110 55.661 55.803 -0.053 0.000 0.944 8 Q CB 0.391 29.110 28.738 -0.030 0.000 1.100 8 Q HN 0.596 nan 8.270 nan 0.000 0.509 9 c N 3.296 121.760 118.600 -0.227 0.000 2.657 9 c HA 0.058 4.419 4.570 -0.348 0.000 0.420 9 c C -1.065 172.705 174.090 -0.533 0.000 1.323 9 c CA -1.038 54.970 56.329 -0.535 0.000 1.894 9 c CB 0.258 42.108 42.510 -1.100 0.000 2.681 9 c HN 0.327 nan 8.230 nan 0.000 0.613 10 P HA 0.060 nan 4.420 nan 0.000 0.285 10 P C -0.655 176.647 177.300 0.004 0.000 1.521 10 P CA 0.748 63.767 63.100 -0.135 0.000 0.792 10 P CB -0.565 31.154 31.700 0.031 0.000 1.613 11 F N -4.725 115.232 119.950 0.011 0.000 2.672 11 F HA 0.375 4.690 4.527 -0.354 0.000 0.311 11 F C -0.398 175.383 175.800 -0.032 0.000 1.113 11 F CA -1.377 56.626 58.000 0.005 0.000 0.996 11 F CB 0.002 39.021 39.000 0.031 0.000 1.286 11 F HN -0.477 nan 8.300 nan 0.000 0.441 12 T N 2.889 117.507 114.554 0.107 0.000 2.902 12 T HA 0.491 4.632 4.350 -0.348 0.000 0.301 12 T C 0.161 174.851 174.700 -0.018 0.000 1.012 12 T CA -0.096 61.934 62.100 -0.118 0.000 1.151 12 T CB 0.698 69.390 68.868 -0.294 0.000 0.946 12 T HN 0.850 nan 8.240 nan 0.000 0.542 13 V N 0.431 120.250 119.914 -0.158 0.000 3.019 13 V HA 0.668 4.579 4.120 -0.348 0.000 0.317 13 V C -0.949 175.034 176.094 -0.184 0.000 1.094 13 V CA -1.388 60.917 62.300 0.009 0.000 1.000 13 V CB 2.102 33.853 31.823 -0.121 0.000 1.060 13 V HN 0.885 nan 8.190 nan 0.000 0.443 14 W N 1.581 122.835 121.300 -0.077 0.000 2.299 14 W HA 0.725 5.373 4.660 -0.020 0.000 0.319 14 W C 0.282 176.701 176.519 -0.168 0.000 1.008 14 W CA -0.405 56.888 57.345 -0.087 0.000 1.384 14 W CB 1.780 31.244 29.460 0.007 0.000 1.220 14 W HN 1.016 nan 8.180 nan 0.000 0.402 15 A N 2.827 125.648 122.820 0.002 0.000 2.425 15 A HA 0.709 4.820 4.320 -0.348 0.000 0.242 15 A C -0.156 177.434 177.584 0.009 0.000 1.077 15 A CA 0.074 52.172 52.037 0.101 0.000 0.781 15 A CB 0.591 19.881 19.000 0.483 0.000 1.020 15 A HN 0.665 nan 8.150 nan 0.000 0.494 16 A N 0.469 123.166 122.820 -0.206 0.000 2.539 16 A HA 0.785 4.896 4.320 -0.348 0.000 0.296 16 A C -0.402 176.947 177.584 -0.391 0.000 1.073 16 A CA 0.060 51.816 52.037 -0.467 0.000 0.700 16 A CB 1.571 19.789 19.000 -1.303 0.000 1.296 16 A HN 1.877 nan 8.150 nan 0.000 0.405 17 S N 0.158 115.760 115.700 -0.164 0.000 2.603 17 S HA 0.618 4.879 4.470 -0.348 0.000 0.274 17 S C -1.164 173.480 174.600 0.072 0.000 1.168 17 S CA 0.047 58.229 58.200 -0.031 0.000 0.963 17 S CB 1.036 64.140 63.200 -0.161 0.000 1.078 17 S HN 2.102 nan 8.310 nan 0.000 0.477 18 V N 2.891 122.912 119.914 0.178 0.000 2.823 18 V HA 0.823 4.734 4.120 -0.348 0.000 0.312 18 V C -2.737 173.392 176.094 0.059 0.000 1.072 18 V CA -2.366 60.028 62.300 0.156 0.000 0.937 18 V CB 1.747 33.730 31.823 0.265 0.000 1.013 18 V HN 0.636 nan 8.190 nan 0.000 0.430 19 P HA 0.292 nan 4.420 nan 0.000 0.254 19 P C -0.328 176.990 177.300 0.030 0.000 1.494 19 P CA 0.138 63.255 63.100 0.028 0.000 0.961 19 P CB 0.523 32.229 31.700 0.009 0.000 1.493 20 V N -0.692 119.235 119.914 0.022 0.000 2.656 20 V HA 0.730 4.641 4.120 -0.348 0.000 0.307 20 V C 0.847 176.937 176.094 -0.006 0.000 1.051 20 V CA 0.616 62.926 62.300 0.016 0.000 0.893 20 V CB 1.186 33.023 31.823 0.023 0.000 0.999 20 V HN 0.426 nan 8.190 nan 0.000 0.426 21 G N 4.568 113.395 108.800 0.045 0.000 3.922 21 G HA2 0.129 3.880 3.960 -0.348 0.000 0.208 21 G HA3 0.129 3.880 3.960 -0.348 0.000 0.208 21 G C 1.732 176.798 174.900 0.277 0.000 1.491 21 G CA 1.072 46.261 45.100 0.148 0.000 1.017 21 G HN 2.509 nan 8.290 nan 0.000 0.603 22 G N -0.487 108.432 108.800 0.199 0.000 4.315 22 G HA2 0.445 4.196 3.960 -0.348 0.000 0.280 22 G HA3 0.445 4.196 3.960 -0.348 0.000 0.280 22 G C 1.414 176.405 174.900 0.152 0.000 1.649 22 G CA 1.416 46.598 45.100 0.138 0.000 1.108 22 G HN 2.764 nan 8.290 nan 0.000 0.667 23 G N -0.686 108.186 108.800 0.121 0.000 2.673 23 G HA2 0.807 4.558 3.960 -0.348 0.000 0.292 23 G HA3 0.807 4.558 3.960 -0.348 0.000 0.292 23 G C -1.216 173.470 174.900 -0.356 0.000 1.450 23 G CA 0.579 45.645 45.100 -0.058 0.000 0.837 23 G HN 1.163 nan 8.290 nan 0.000 0.505 24 R N 0.199 120.385 120.500 -0.522 0.000 2.633 24 R HA 0.294 4.425 4.340 -0.348 0.000 0.255 24 R C -1.194 174.811 176.300 -0.493 0.000 1.106 24 R CA -0.682 55.019 56.100 -0.666 0.000 0.959 24 R CB 1.598 31.070 30.300 -1.380 0.000 1.259 24 R HN 0.666 nan 8.270 nan 0.000 0.453 25 Q N 4.756 124.285 119.800 -0.452 0.000 2.297 25 Q HA 0.280 4.411 4.340 -0.348 0.000 0.267 25 Q C -1.199 174.487 176.000 -0.524 0.000 1.006 25 Q CA 0.131 55.505 55.803 -0.714 0.000 0.896 25 Q CB 0.696 29.062 28.738 -0.621 0.000 1.186 25 Q HN 0.481 nan 8.270 nan 0.000 0.392 26 L N 4.324 125.252 121.223 -0.493 0.000 2.381 26 L HA 0.463 4.594 4.340 -0.348 0.000 0.274 26 L C -0.386 176.316 176.870 -0.280 0.000 0.988 26 L CA -1.037 53.633 54.840 -0.284 0.000 0.824 26 L CB 1.811 43.802 42.059 -0.113 0.000 1.263 26 L HN 0.668 nan 8.230 nan 0.000 0.410 27 N N 1.544 120.118 118.700 -0.210 0.000 2.476 27 N HA 0.351 4.882 4.740 -0.348 0.000 0.287 27 N C -0.178 175.261 175.510 -0.118 0.000 1.262 27 N CA -0.712 52.238 53.050 -0.167 0.000 0.980 27 N CB 0.607 39.016 38.487 -0.130 0.000 1.163 27 N HN 0.460 nan 8.380 nan 0.000 0.592 28 R N -0.308 120.133 120.500 -0.099 0.000 2.570 28 R HA 0.211 4.342 4.340 -0.348 0.000 0.277 28 R C 0.859 177.122 176.300 -0.063 0.000 1.039 28 R CA 1.094 57.142 56.100 -0.087 0.000 1.065 28 R CB -0.252 30.002 30.300 -0.076 0.000 0.964 28 R HN 0.801 nan 8.270 nan 0.000 0.428 29 G N 2.465 111.234 108.800 -0.052 0.000 2.245 29 G HA2 -0.315 3.435 3.960 -0.348 0.000 0.264 29 G HA3 -0.315 3.435 3.960 -0.348 0.000 0.264 29 G C -0.060 174.820 174.900 -0.034 0.000 0.985 29 G CA 0.478 45.555 45.100 -0.039 0.000 0.625 29 G HN 0.655 nan 8.290 nan 0.000 0.536 30 E N 0.616 120.792 120.200 -0.041 0.000 2.373 30 E HA 0.557 4.698 4.350 -0.348 0.000 0.263 30 E C -0.128 176.469 176.600 -0.005 0.000 1.073 30 E CA 0.242 56.621 56.400 -0.034 0.000 0.894 30 E CB 0.988 30.648 29.700 -0.066 0.000 1.008 30 E HN 0.211 nan 8.360 nan 0.000 0.420 31 S N 0.921 116.631 115.700 0.017 0.000 2.599 31 S HA 0.513 4.774 4.470 -0.348 0.000 0.294 31 S C -1.694 172.998 174.600 0.154 0.000 1.094 31 S CA -0.781 57.456 58.200 0.060 0.000 0.931 31 S CB 1.241 64.457 63.200 0.027 0.000 1.093 31 S HN 0.461 nan 8.310 nan 0.000 0.488 32 W N 2.250 123.520 121.300 -0.049 0.000 3.022 32 W HA 0.605 5.082 4.660 -0.305 0.000 0.335 32 W C -1.317 175.187 176.519 -0.026 0.000 1.133 32 W CA -1.221 56.103 57.345 -0.034 0.000 1.219 32 W CB 1.016 30.458 29.460 -0.029 0.000 1.409 32 W HN 0.559 nan 8.180 nan 0.000 0.507 33 R N 5.771 126.313 120.500 0.070 0.000 2.513 33 R HA 0.628 4.759 4.340 -0.348 0.000 0.301 33 R C -0.922 175.244 176.300 -0.224 0.000 0.968 33 R CA -0.835 55.206 56.100 -0.099 0.000 0.872 33 R CB 2.006 32.296 30.300 -0.016 0.000 1.177 33 R HN 0.449 nan 8.270 nan 0.000 0.444 34 I N 1.013 121.419 120.570 -0.274 0.000 2.603 34 I HA 0.381 4.342 4.170 -0.348 0.000 0.300 34 I C -0.205 175.890 176.117 -0.037 0.000 1.017 34 I CA -0.707 60.438 61.300 -0.257 0.000 1.098 34 I CB 2.672 40.401 38.000 -0.452 0.000 1.279 34 I HN 0.418 nan 8.210 nan 0.000 0.437 35 T N 4.313 118.871 114.554 0.006 0.000 2.833 35 T HA 0.604 4.745 4.350 -0.348 0.000 0.297 35 T C -0.391 174.376 174.700 0.111 0.000 1.015 35 T CA -0.511 61.623 62.100 0.056 0.000 0.963 35 T CB 1.306 70.186 68.868 0.021 0.000 0.955 35 T HN 0.631 nan 8.240 nan 0.000 0.449 36 A N 5.302 128.252 122.820 0.217 0.000 2.292 36 A HA 0.783 4.894 4.320 -0.348 0.000 0.319 36 A C -2.538 175.164 177.584 0.198 0.000 1.206 36 A CA -1.889 50.294 52.037 0.244 0.000 0.835 36 A CB 0.180 19.435 19.000 0.425 0.000 1.164 36 A HN 0.473 nan 8.150 nan 0.000 0.505 37 P HA 0.228 nan 4.420 nan 0.000 0.268 37 P C 0.041 177.431 177.300 0.151 0.000 1.208 37 P CA 0.216 63.389 63.100 0.121 0.000 0.777 37 P CB 0.543 32.300 31.700 0.095 0.000 0.875 38 A N 1.953 124.845 122.820 0.119 0.000 2.386 38 A HA 0.488 4.599 4.320 -0.348 0.000 0.248 38 A C 1.410 179.074 177.584 0.132 0.000 1.082 38 A CA 0.460 52.576 52.037 0.132 0.000 0.789 38 A CB -1.014 18.041 19.000 0.093 0.000 1.025 38 A HN 0.865 nan 8.150 nan 0.000 0.490 39 G N 0.973 109.865 108.800 0.154 0.000 2.159 39 G HA2 -0.200 3.551 3.960 -0.348 0.000 0.256 39 G HA3 -0.200 3.551 3.960 -0.348 0.000 0.256 39 G C 0.380 175.359 174.900 0.131 0.000 0.977 39 G CA 0.481 45.662 45.100 0.135 0.000 0.652 39 G HN 1.176 nan 8.290 nan 0.000 0.531 40 T N 2.093 116.745 114.554 0.164 0.000 2.814 40 T HA 0.530 4.671 4.350 -0.348 0.000 0.297 40 T C 0.829 175.587 174.700 0.096 0.000 0.956 40 T CA 0.837 63.013 62.100 0.127 0.000 1.123 40 T CB 1.224 70.203 68.868 0.184 0.000 0.902 40 T HN 0.826 nan 8.240 nan 0.000 0.528 41 T N -0.479 114.095 114.554 0.033 0.000 2.927 41 T HA 0.658 4.799 4.350 -0.348 0.000 0.286 41 T C 0.693 175.358 174.700 -0.059 0.000 1.040 41 T CA -0.534 61.571 62.100 0.008 0.000 1.010 41 T CB 1.238 70.127 68.868 0.034 0.000 1.177 41 T HN 0.971 nan 8.240 nan 0.000 0.546 42 A N -0.566 122.221 122.820 -0.054 0.000 2.704 42 A HA 0.191 4.302 4.320 -0.348 0.000 0.299 42 A C 0.620 178.181 177.584 -0.039 0.000 1.507 42 A CA 0.568 52.594 52.037 -0.017 0.000 0.776 42 A CB -2.219 16.816 19.000 0.059 0.000 1.027 42 A HN 1.893 nan 8.150 nan 0.000 0.475 43 A N -0.775 121.878 122.820 -0.278 0.000 2.303 43 A HA 0.877 4.988 4.320 -0.348 0.000 0.317 43 A C 0.318 177.708 177.584 -0.324 0.000 1.149 43 A CA -0.277 51.495 52.037 -0.440 0.000 0.822 43 A CB 0.741 19.017 19.000 -1.206 0.000 1.131 43 A HN 0.815 nan 8.150 nan 0.000 0.493 44 R N 0.186 120.644 120.500 -0.070 0.000 2.725 44 R HA 0.751 4.882 4.340 -0.348 0.000 0.277 44 R C -1.549 174.938 176.300 0.312 0.000 0.987 44 R CA -0.309 55.858 56.100 0.112 0.000 0.901 44 R CB 1.986 32.323 30.300 0.061 0.000 1.207 44 R HN 0.694 nan 8.270 nan 0.000 0.463 45 I N 2.489 123.267 120.570 0.347 0.000 2.569 45 I HA 0.580 4.541 4.170 -0.348 0.000 0.290 45 I C -1.310 175.121 176.117 0.525 0.000 1.088 45 I CA -0.538 60.939 61.300 0.295 0.000 1.047 45 I CB 1.645 39.636 38.000 -0.016 0.000 1.237 45 I HN 0.741 nan 8.210 nan 0.000 0.421 46 W N 4.885 126.300 121.300 0.192 0.000 3.005 46 W HA 0.857 5.321 4.660 -0.327 0.000 0.343 46 W C -1.808 174.757 176.519 0.078 0.000 1.243 46 W CA -1.107 56.344 57.345 0.177 0.000 1.186 46 W CB 0.982 30.479 29.460 0.062 0.000 1.453 46 W HN 0.526 nan 8.180 nan 0.000 0.575 47 A N 2.122 124.839 122.820 -0.172 0.000 2.304 47 A HA 0.826 4.937 4.320 -0.348 0.000 0.323 47 A C -0.529 177.007 177.584 -0.080 0.000 1.195 47 A CA -1.022 50.703 52.037 -0.521 0.000 0.826 47 A CB 0.738 19.081 19.000 -1.095 0.000 1.184 47 A HN 0.658 nan 8.150 nan 0.000 0.496 48 R N 0.839 121.324 120.500 -0.025 0.000 2.486 48 R HA 0.653 4.784 4.340 -0.348 0.000 0.286 48 R C -0.703 175.707 176.300 0.183 0.000 0.999 48 R CA -0.268 55.909 56.100 0.129 0.000 0.993 48 R CB 1.663 32.047 30.300 0.141 0.000 1.084 48 R HN 0.694 nan 8.270 nan 0.000 0.487 49 T N 0.056 114.686 114.554 0.127 0.000 2.893 49 T HA 0.461 4.602 4.350 -0.348 0.000 0.291 49 T C -0.252 174.461 174.700 0.020 0.000 1.028 49 T CA -0.333 61.855 62.100 0.146 0.000 0.995 49 T CB 1.889 70.787 68.868 0.050 0.000 1.051 49 T HN 0.823 nan 8.240 nan 0.000 0.470 50 G N 1.299 110.129 108.800 0.051 0.000 2.387 50 G HA2 -0.154 3.597 3.960 -0.348 0.000 0.270 50 G HA3 -0.154 3.597 3.960 -0.348 0.000 0.270 50 G C 0.022 174.713 174.900 -0.348 0.000 0.957 50 G CA -0.311 44.735 45.100 -0.091 0.000 1.352 50 G HN 0.934 nan 8.290 nan 0.000 0.457 51 c N 1.655 119.803 118.600 -0.754 0.000 2.719 51 c HA 1.022 5.383 4.570 -0.348 0.000 0.327 51 c C 0.197 173.753 174.090 -0.890 0.000 1.238 51 c CA -0.837 54.844 56.329 -1.081 0.000 1.727 51 c CB 2.196 43.635 42.510 -1.785 0.000 2.256 51 c HN 1.002 nan 8.230 nan 0.000 0.489 52 K N 0.651 120.479 120.400 -0.953 0.000 2.550 52 K HA 0.792 4.903 4.320 -0.348 0.000 0.252 52 K C -1.842 174.264 176.600 -0.823 0.000 0.943 52 K CA -0.343 55.592 56.287 -0.586 0.000 0.806 52 K CB 1.285 33.580 32.500 -0.342 0.000 1.289 52 K HN 0.457 nan 8.250 nan 0.000 0.435 53 F N 0.839 120.722 119.950 -0.112 0.000 2.643 53 F HA 0.391 4.698 4.527 -0.367 0.000 0.314 53 F C -0.617 175.162 175.800 -0.034 0.000 1.096 53 F CA -0.481 57.473 58.000 -0.077 0.000 0.953 53 F CB 1.866 40.828 39.000 -0.064 0.000 1.345 53 F HN 0.757 nan 8.300 nan 0.000 0.468 54 D N 0.297 120.810 120.400 0.188 0.000 2.467 54 D HA 0.503 4.934 4.640 -0.348 0.000 0.245 54 D C 0.616 176.970 176.300 0.091 0.000 1.038 54 D CA -0.552 53.508 54.000 0.100 0.000 1.038 54 D CB 1.250 42.084 40.800 0.057 0.000 1.278 54 D HN 0.568 nan 8.370 nan 0.000 0.564 55 A N 0.204 123.057 122.820 0.054 0.000 1.978 55 A HA -0.127 3.984 4.320 -0.348 0.000 0.220 55 A C 1.770 179.368 177.584 0.024 0.000 1.170 55 A CA 1.588 53.645 52.037 0.034 0.000 0.636 55 A CB -0.839 18.175 19.000 0.023 0.000 0.810 55 A HN 0.496 nan 8.150 nan 0.000 0.448 56 S N -0.996 114.722 115.700 0.031 0.000 2.720 56 S HA 0.337 4.598 4.470 -0.348 0.000 0.222 56 S C 1.409 176.024 174.600 0.025 0.000 0.958 56 S CA 0.748 58.962 58.200 0.023 0.000 0.943 56 S CB -0.430 62.784 63.200 0.024 0.000 0.779 56 S HN 1.622 nan 8.310 nan 0.000 0.526 57 G N 1.824 110.640 108.800 0.027 0.000 2.162 57 G HA2 -0.248 3.503 3.960 -0.348 0.000 0.260 57 G HA3 -0.248 3.503 3.960 -0.348 0.000 0.260 57 G C 0.052 175.007 174.900 0.093 0.000 0.976 57 G CA -0.195 44.901 45.100 -0.008 0.000 0.655 57 G HN 0.390 nan 8.290 nan 0.000 0.533 58 R N -0.072 120.532 120.500 0.173 0.000 2.720 58 R HA 0.847 4.978 4.340 -0.348 0.000 0.272 58 R C 0.630 177.085 176.300 0.258 0.000 0.991 58 R CA 0.273 56.492 56.100 0.200 0.000 1.010 58 R CB 1.514 31.867 30.300 0.088 0.000 1.141 58 R HN 1.153 nan 8.270 nan 0.000 0.494 59 G N -0.423 108.430 108.800 0.089 0.000 2.404 59 G HA2 0.237 3.988 3.960 -0.348 0.000 0.253 59 G HA3 0.237 3.988 3.960 -0.348 0.000 0.253 59 G C -1.494 173.209 174.900 -0.330 0.000 1.253 59 G CA -0.494 44.458 45.100 -0.246 0.000 0.917 59 G HN 0.487 nan 8.290 nan 0.000 0.480 60 S N -1.914 113.454 115.700 -0.553 0.000 2.550 60 S HA 0.687 4.947 4.470 -0.348 0.000 0.270 60 S C -1.112 173.191 174.600 -0.495 0.000 1.145 60 S CA -0.424 57.549 58.200 -0.378 0.000 0.852 60 S CB 1.633 64.697 63.200 -0.227 0.000 1.119 60 S HN 1.048 nan 8.310 nan 0.000 0.465 61 c N 1.317 119.733 118.600 -0.306 0.000 2.561 61 c HA 0.490 4.850 4.570 -0.348 0.000 0.319 61 c C 1.821 175.819 174.090 -0.153 0.000 1.198 61 c CA -0.791 55.370 56.329 -0.280 0.000 1.665 61 c CB 1.442 43.845 42.510 -0.178 0.000 2.258 61 c HN 1.044 nan 8.230 nan 0.000 0.493 62 R N 0.547 120.965 120.500 -0.137 0.000 2.092 62 R HA -0.024 4.107 4.340 -0.348 0.000 0.231 62 R C 0.693 176.968 176.300 -0.040 0.000 1.119 62 R CA 1.367 57.417 56.100 -0.085 0.000 0.970 62 R CB -0.143 30.107 30.300 -0.083 0.000 0.864 62 R HN 0.905 nan 8.270 nan 0.000 0.440 63 T N -4.376 110.172 114.554 -0.010 0.000 2.900 63 T HA 0.536 4.677 4.350 -0.348 0.000 0.295 63 T C 0.773 175.537 174.700 0.107 0.000 1.044 63 T CA -0.337 61.784 62.100 0.035 0.000 0.995 63 T CB 2.203 71.092 68.868 0.035 0.000 1.072 63 T HN 0.275 nan 8.240 nan 0.000 0.473 64 G N 1.479 110.367 108.800 0.147 0.000 2.184 64 G HA2 -0.283 3.468 3.960 -0.348 0.000 0.264 64 G HA3 -0.283 3.468 3.960 -0.348 0.000 0.264 64 G C -0.075 175.057 174.900 0.386 0.000 0.975 64 G CA 0.367 45.669 45.100 0.336 0.000 0.642 64 G HN 1.249 nan 8.290 nan 0.000 0.536 65 D N 0.381 120.898 120.400 0.196 0.000 2.586 65 D HA 0.229 4.660 4.640 -0.348 0.000 0.234 65 D C 1.456 177.883 176.300 0.212 0.000 1.132 65 D CA 0.926 55.024 54.000 0.164 0.000 0.860 65 D CB 0.004 40.835 40.800 0.052 0.000 1.159 65 D HN 0.786 nan 8.370 nan 0.000 0.490 66 c N 3.319 122.074 118.600 0.257 0.000 2.541 66 c HA 0.786 5.147 4.570 -0.348 0.000 0.405 66 c C 1.245 175.432 174.090 0.162 0.000 1.345 66 c CA -0.244 56.243 56.329 0.265 0.000 1.677 66 c CB -0.882 41.864 42.510 0.392 0.000 2.361 66 c HN 0.837 nan 8.230 nan 0.000 0.583 67 G N 0.413 109.280 108.800 0.112 0.000 2.182 67 G HA2 0.265 4.016 3.960 -0.348 0.000 0.248 67 G HA3 0.265 4.016 3.960 -0.348 0.000 0.248 67 G C 1.163 176.112 174.900 0.080 0.000 1.042 67 G CA 0.711 45.856 45.100 0.076 0.000 0.775 67 G HN 2.399 nan 8.290 nan 0.000 0.501 68 G N -2.205 106.656 108.800 0.102 0.000 2.498 68 G HA2 -0.051 3.700 3.960 -0.348 0.000 0.229 68 G HA3 -0.051 3.700 3.960 -0.348 0.000 0.229 68 G C 1.417 176.455 174.900 0.231 0.000 1.156 68 G CA 1.636 46.808 45.100 0.120 0.000 0.680 68 G HN 2.284 nan 8.290 nan 0.000 0.512 69 V N 0.811 120.813 119.914 0.146 0.000 2.694 69 V HA 0.561 4.472 4.120 -0.348 0.000 0.306 69 V C 1.845 177.942 176.094 0.005 0.000 1.054 69 V CA 0.540 62.889 62.300 0.080 0.000 1.161 69 V CB 1.259 33.104 31.823 0.036 0.000 0.916 69 V HN 0.996 nan 8.190 nan 0.000 0.490 70 L N 2.458 123.488 121.223 -0.322 0.000 2.007 70 L HA 0.138 4.269 4.340 -0.348 0.000 0.205 70 L C 1.654 178.357 176.870 -0.278 0.000 1.073 70 L CA 1.467 55.882 54.840 -0.708 0.000 0.744 70 L CB -0.645 40.798 42.059 -1.027 0.000 0.898 70 L HN 0.857 nan 8.230 nan 0.000 0.435 71 Q N 0.947 120.641 119.800 -0.177 0.000 2.359 71 Q HA 0.138 4.269 4.340 -0.348 0.000 0.249 71 Q C -0.413 175.579 176.000 -0.014 0.000 1.181 71 Q CA 0.112 55.875 55.803 -0.067 0.000 0.897 71 Q CB -0.240 28.476 28.738 -0.035 0.000 1.424 71 Q HN 0.394 nan 8.270 nan 0.000 0.478 72 c N 2.310 120.918 118.600 0.013 0.000 2.596 72 c HA 0.034 4.395 4.570 -0.348 0.000 0.414 72 c C 1.601 175.743 174.090 0.087 0.000 1.396 72 c CA -0.168 56.211 56.329 0.083 0.000 1.698 72 c CB -0.112 42.485 42.510 0.146 0.000 2.572 72 c HN 0.793 nan 8.230 nan 0.000 0.604 73 T N 1.040 115.639 114.554 0.076 0.000 3.014 73 T HA 0.258 4.399 4.350 -0.348 0.000 0.250 73 T C 0.952 175.668 174.700 0.027 0.000 1.060 73 T CA 0.746 62.872 62.100 0.042 0.000 1.040 73 T CB 0.350 69.228 68.868 0.017 0.000 0.971 73 T HN 0.935 nan 8.240 nan 0.000 0.497 74 G N -0.785 108.055 108.800 0.067 0.000 3.022 74 G HA2 0.656 4.407 3.960 -0.348 0.000 0.284 74 G HA3 0.656 4.407 3.960 -0.348 0.000 0.284 74 G C -1.360 173.644 174.900 0.174 0.000 1.375 74 G CA -0.981 44.104 45.100 -0.026 0.000 0.902 74 G HN 0.274 nan 8.290 nan 0.000 0.538 75 Y N -0.563 119.761 120.300 0.039 0.000 2.299 75 Y HA 0.429 4.768 4.550 -0.351 0.000 0.335 75 Y C 1.344 177.196 175.900 -0.081 0.000 1.287 75 Y CA -0.264 57.762 58.100 -0.123 0.000 1.424 75 Y CB 1.040 39.370 38.460 -0.215 0.000 1.326 75 Y HN 0.583 nan 8.280 nan 0.000 0.567 76 G N 0.818 109.527 108.800 -0.151 0.000 2.471 76 G HA2 0.561 4.312 3.960 -0.348 0.000 0.332 76 G HA3 0.561 4.312 3.960 -0.348 0.000 0.332 76 G C -1.184 173.651 174.900 -0.108 0.000 1.176 76 G CA -1.090 44.017 45.100 0.012 0.000 0.949 76 G HN 0.544 nan 8.290 nan 0.000 0.488 77 R N 0.071 120.566 120.500 -0.008 0.000 2.357 77 R HA 0.494 4.625 4.340 -0.348 0.000 0.296 77 R C 0.599 176.866 176.300 -0.055 0.000 1.052 77 R CA -0.315 55.764 56.100 -0.036 0.000 0.988 77 R CB 1.397 31.695 30.300 -0.003 0.000 1.025 77 R HN 0.635 nan 8.270 nan 0.000 0.469 78 A N 4.859 127.632 122.820 -0.079 0.000 2.555 78 A HA 0.155 4.266 4.320 -0.348 0.000 0.233 78 A C -2.023 175.539 177.584 -0.036 0.000 1.060 78 A CA -0.792 51.203 52.037 -0.071 0.000 0.759 78 A CB -0.327 18.625 19.000 -0.080 0.000 0.995 78 A HN 0.419 nan 8.150 nan 0.000 0.506 79 P HA 0.312 nan 4.420 nan 0.000 0.293 79 P C -1.211 176.101 177.300 0.019 0.000 1.313 79 P CA -0.307 62.799 63.100 0.011 0.000 0.787 79 P CB 0.385 32.120 31.700 0.058 0.000 0.910 80 N N 0.124 118.817 118.700 -0.012 0.000 2.455 80 N HA 0.235 4.766 4.740 -0.348 0.000 0.285 80 N C -1.200 174.299 175.510 -0.020 0.000 1.080 80 N CA -0.797 52.250 53.050 -0.005 0.000 0.932 80 N CB 1.083 39.568 38.487 -0.004 0.000 1.610 80 N HN -0.031 nan 8.380 nan 0.000 0.493 81 T N 2.549 117.097 114.554 -0.010 0.000 2.817 81 T HA 0.144 4.285 4.350 -0.348 0.000 0.295 81 T C 0.216 174.973 174.700 0.097 0.000 0.958 81 T CA 0.019 62.133 62.100 0.025 0.000 1.157 81 T CB 0.149 68.947 68.868 -0.116 0.000 0.898 81 T HN 0.309 nan 8.240 nan 0.000 0.536 82 L N 2.977 124.246 121.223 0.077 0.000 2.272 82 L HA 0.594 4.725 4.340 -0.348 0.000 0.289 82 L C 0.512 177.484 176.870 0.170 0.000 1.032 82 L CA -1.036 53.851 54.840 0.079 0.000 0.810 82 L CB 1.126 43.136 42.059 -0.081 0.000 1.205 82 L HN 0.647 nan 8.230 nan 0.000 0.422 83 A N 4.217 127.164 122.820 0.211 0.000 2.276 83 A HA 0.608 4.718 4.320 -0.348 0.000 0.300 83 A C -0.327 177.435 177.584 0.297 0.000 1.235 83 A CA -0.360 51.825 52.037 0.246 0.000 0.867 83 A CB 0.327 19.265 19.000 -0.104 0.000 1.137 83 A HN 0.779 nan 8.150 nan 0.000 0.527 84 E N 0.859 121.342 120.200 0.472 0.000 2.317 84 E HA 0.615 4.756 4.350 -0.348 0.000 0.270 84 E C -1.562 175.347 176.600 0.514 0.000 0.885 84 E CA -0.572 56.016 56.400 0.313 0.000 0.760 84 E CB 2.252 32.008 29.700 0.094 0.000 1.227 84 E HN 0.742 nan 8.360 nan 0.000 0.434 85 Y N -1.174 119.261 120.300 0.225 0.000 2.638 85 Y HA 0.806 5.145 4.550 -0.351 0.000 0.335 85 Y C -1.840 174.174 175.900 0.192 0.000 1.155 85 Y CA -1.313 56.933 58.100 0.243 0.000 1.046 85 Y CB 1.299 39.920 38.460 0.269 0.000 1.303 85 Y HN 0.527 nan 8.280 nan 0.000 0.460 86 A N 2.913 125.988 122.820 0.426 0.000 2.402 86 A HA 0.692 4.803 4.320 -0.348 0.000 0.291 86 A C -1.835 176.035 177.584 0.478 0.000 1.051 86 A CA -0.736 51.504 52.037 0.338 0.000 0.716 86 A CB 0.793 19.957 19.000 0.272 0.000 1.223 86 A HN 0.780 nan 8.150 nan 0.000 0.425 87 L N 2.182 123.662 121.223 0.429 0.000 2.289 87 L HA 0.474 4.604 4.340 -0.348 0.000 0.285 87 L C 0.663 177.705 176.870 0.287 0.000 1.049 87 L CA -0.799 54.264 54.840 0.372 0.000 0.804 87 L CB 1.333 43.613 42.059 0.368 0.000 1.195 87 L HN 0.967 nan 8.230 nan 0.000 0.428 88 K N 2.597 123.145 120.400 0.246 0.000 4.387 88 K HA -0.195 3.916 4.320 -0.348 0.000 0.290 88 K C -0.171 176.565 176.600 0.227 0.000 0.936 88 K CA 0.322 56.723 56.287 0.189 0.000 0.890 88 K CB -0.073 32.507 32.500 0.132 0.000 1.617 88 K HN 0.664 nan 8.250 nan 0.000 0.437 89 Q N 0.743 120.752 119.800 0.349 0.000 3.079 89 Q HA 0.257 4.388 4.340 -0.348 0.000 0.206 89 Q C 0.220 176.437 176.000 0.362 0.000 1.169 89 Q CA -0.313 55.705 55.803 0.358 0.000 0.340 89 Q CB -0.254 28.736 28.738 0.420 0.000 5.757 89 Q HN 0.409 nan 8.270 nan 0.000 0.307 90 F N 2.985 123.108 119.950 0.289 0.000 2.623 90 F HA -0.088 4.229 4.527 -0.349 0.000 0.383 90 F C 0.956 176.883 175.800 0.212 0.000 1.077 90 F CA 0.812 58.941 58.000 0.214 0.000 1.268 90 F CB -0.025 39.093 39.000 0.197 0.000 1.053 90 F HN 0.528 nan 8.300 nan 0.000 0.571 91 N N 3.569 121.949 118.700 -0.532 0.000 2.714 91 N HA -0.355 4.176 4.740 -0.348 0.000 0.250 91 N C -0.190 175.252 175.510 -0.114 0.000 1.117 91 N CA 1.434 54.249 53.050 -0.392 0.000 0.719 91 N CB -1.716 36.548 38.487 -0.372 0.000 1.081 91 N HN 0.853 nan 8.380 nan 0.000 0.557 92 N N -2.010 116.670 118.700 -0.033 0.000 2.740 92 N HA -0.234 4.297 4.740 -0.348 0.000 0.248 92 N C -1.043 174.476 175.510 0.016 0.000 1.062 92 N CA 0.927 53.987 53.050 0.018 0.000 0.704 92 N CB -0.898 37.582 38.487 -0.011 0.000 0.968 92 N HN 0.403 nan 8.380 nan 0.000 0.547 93 L N -0.162 121.076 121.223 0.024 0.000 2.344 93 L HA 0.494 4.624 4.340 -0.348 0.000 0.272 93 L C 0.387 177.154 176.870 -0.173 0.000 1.035 93 L CA -0.839 53.928 54.840 -0.122 0.000 0.807 93 L CB 0.896 42.796 42.059 -0.266 0.000 1.237 93 L HN 0.020 nan 8.230 nan 0.000 0.442 94 D N 0.862 121.154 120.400 -0.180 0.000 2.229 94 D HA 0.495 4.926 4.640 -0.348 0.000 0.249 94 D C -0.997 175.168 176.300 -0.224 0.000 1.027 94 D CA 0.072 54.077 54.000 0.007 0.000 0.923 94 D CB 1.693 42.616 40.800 0.205 0.000 1.174 94 D HN 0.062 nan 8.370 nan 0.000 0.443 95 F N 1.343 121.501 119.950 0.346 0.000 2.507 95 F HA 0.516 4.834 4.527 -0.349 0.000 0.325 95 F C -0.168 175.867 175.800 0.391 0.000 1.116 95 F CA -1.047 57.138 58.000 0.309 0.000 0.930 95 F CB 1.137 40.255 39.000 0.196 0.000 1.146 95 F HN 0.199 nan 8.300 nan 0.000 0.447 96 F N 0.339 120.381 119.950 0.153 0.000 2.645 96 F HA 0.852 5.170 4.527 -0.348 0.000 0.310 96 F C -1.739 174.120 175.800 0.098 0.000 1.102 96 F CA -1.179 56.808 58.000 -0.022 0.000 0.952 96 F CB 2.122 40.706 39.000 -0.692 0.000 1.326 96 F HN 0.516 nan 8.300 nan 0.000 0.456 97 D N -0.024 120.501 120.400 0.208 0.000 2.694 97 D HA 0.493 4.924 4.640 -0.348 0.000 0.260 97 D C -1.870 174.653 176.300 0.372 0.000 1.250 97 D CA -0.676 53.492 54.000 0.279 0.000 0.763 97 D CB 1.826 42.912 40.800 0.476 0.000 1.311 97 D HN 0.704 nan 8.370 nan 0.000 0.420 98 I N 0.844 121.617 120.570 0.338 0.000 2.354 98 I HA 0.448 4.409 4.170 -0.348 0.000 0.292 98 I C -0.419 175.881 176.117 0.305 0.000 0.989 98 I CA -0.700 60.794 61.300 0.322 0.000 1.188 98 I CB 1.739 39.906 38.000 0.279 0.000 1.342 98 I HN 0.376 nan 8.210 nan 0.000 0.457 99 S N 5.525 121.353 115.700 0.213 0.000 2.472 99 S HA 0.516 4.777 4.470 -0.348 0.000 0.303 99 S C 0.015 174.679 174.600 0.106 0.000 1.099 99 S CA -0.458 57.831 58.200 0.148 0.000 1.077 99 S CB 1.224 64.404 63.200 -0.033 0.000 1.031 99 S HN 0.482 nan 8.310 nan 0.000 0.487 100 L N 5.318 126.597 121.223 0.093 0.000 2.906 100 L HA 0.486 4.617 4.340 -0.348 0.000 0.255 100 L C 1.402 178.162 176.870 -0.183 0.000 1.166 100 L CA 0.463 55.305 54.840 0.004 0.000 0.977 100 L CB -0.377 41.715 42.059 0.055 0.000 1.313 100 L HN 0.718 nan 8.230 nan 0.000 0.549 101 I N -0.357 120.147 120.570 -0.110 0.000 2.335 101 I HA -0.225 3.735 4.170 -0.348 0.000 0.251 101 I C 0.699 176.727 176.117 -0.148 0.000 1.129 101 I CA 1.279 62.505 61.300 -0.123 0.000 1.402 101 I CB 0.058 38.004 38.000 -0.089 0.000 1.069 101 I HN 0.204 nan 8.210 nan 0.000 0.424 102 D N 1.196 121.508 120.400 -0.146 0.000 2.587 102 D HA 0.300 4.731 4.640 -0.348 0.000 0.233 102 D C 0.710 176.949 176.300 -0.102 0.000 1.213 102 D CA 0.529 54.447 54.000 -0.136 0.000 0.827 102 D CB 0.243 40.939 40.800 -0.172 0.000 1.006 102 D HN 0.377 nan 8.370 nan 0.000 0.490 103 G N 1.014 109.746 108.800 -0.113 0.000 2.698 103 G HA2 -0.205 3.546 3.960 -0.348 0.000 0.225 103 G HA3 -0.205 3.546 3.960 -0.348 0.000 0.225 103 G C -0.925 174.076 174.900 0.169 0.000 1.345 103 G CA -0.773 44.331 45.100 0.007 0.000 0.871 103 G HN 0.245 nan 8.290 nan 0.000 0.540 104 F N 1.510 121.527 119.950 0.111 0.000 2.569 104 F HA 0.647 4.970 4.527 -0.340 0.000 0.312 104 F C 0.734 176.620 175.800 0.144 0.000 1.109 104 F CA -0.090 58.011 58.000 0.168 0.000 0.919 104 F CB 1.822 40.995 39.000 0.288 0.000 1.211 104 F HN 0.743 nan 8.300 nan 0.000 0.446 105 N N 2.854 121.474 118.700 -0.133 0.000 2.559 105 N HA 0.177 4.708 4.740 -0.348 0.000 0.247 105 N C -1.146 174.221 175.510 -0.238 0.000 1.063 105 N CA 0.324 53.351 53.050 -0.039 0.000 0.876 105 N CB 0.854 39.338 38.487 -0.005 0.000 1.608 105 N HN 0.284 nan 8.380 nan 0.000 0.467 106 V N 1.924 121.528 119.914 -0.517 0.000 2.914 106 V HA 0.561 4.472 4.120 -0.348 0.000 0.314 106 V C -2.511 173.241 176.094 -0.569 0.000 1.084 106 V CA -1.882 60.245 62.300 -0.289 0.000 0.963 106 V CB 2.411 34.221 31.823 -0.021 0.000 1.025 106 V HN 0.019 nan 8.190 nan 0.000 0.432 107 P HA 0.339 nan 4.420 nan 0.000 0.272 107 P C -0.743 176.648 177.300 0.151 0.000 1.223 107 P CA -0.119 63.073 63.100 0.154 0.000 0.784 107 P CB 0.541 32.430 31.700 0.316 0.000 0.923 108 M N 0.679 120.393 119.600 0.190 0.000 2.644 108 M HA 0.523 4.794 4.480 -0.348 0.000 0.273 108 M C -1.696 174.700 176.300 0.159 0.000 1.253 108 M CA -0.353 55.054 55.300 0.179 0.000 0.852 108 M CB 2.006 34.730 32.600 0.205 0.000 1.708 108 M HN 0.123 nan 8.290 nan 0.000 0.471 109 S N 1.760 117.532 115.700 0.118 0.000 2.548 109 S HA 0.743 5.004 4.470 -0.348 0.000 0.276 109 S C -1.936 172.774 174.600 0.184 0.000 1.129 109 S CA -0.477 57.803 58.200 0.133 0.000 0.931 109 S CB 1.807 65.060 63.200 0.089 0.000 1.068 109 S HN 0.521 nan 8.310 nan 0.000 0.480 110 F N 4.276 124.256 119.950 0.051 0.000 2.610 110 F HA 0.630 4.954 4.527 -0.339 0.000 0.355 110 F C -1.621 174.250 175.800 0.119 0.000 1.140 110 F CA -1.329 56.723 58.000 0.086 0.000 1.037 110 F CB 0.008 39.100 39.000 0.153 0.000 1.287 110 F HN 0.405 nan 8.300 nan 0.000 0.457 111 L N 6.306 127.762 121.223 0.388 0.000 2.354 111 L HA 0.584 4.715 4.340 -0.348 0.000 0.264 111 L C -2.452 174.517 176.870 0.165 0.000 1.008 111 L CA -2.356 52.614 54.840 0.216 0.000 0.819 111 L CB 2.647 44.773 42.059 0.110 0.000 1.339 111 L HN 0.322 nan 8.230 nan 0.000 0.420 112 P HA 0.024 nan 4.420 nan 0.000 0.267 112 P C -0.911 176.273 177.300 -0.193 0.000 1.200 112 P CA 0.171 63.136 63.100 -0.224 0.000 0.772 112 P CB 0.529 32.124 31.700 -0.176 0.000 0.855 113 D N 1.302 121.513 120.400 -0.316 0.000 2.952 113 D HA 0.388 4.819 4.640 -0.348 0.000 0.373 113 D C 0.246 176.402 176.300 -0.239 0.000 1.360 113 D CA 0.252 54.118 54.000 -0.222 0.000 0.788 113 D CB -0.330 40.351 40.800 -0.200 0.000 1.192 113 D HN 0.560 nan 8.370 nan 0.000 0.462 114 G N -0.728 107.934 108.800 -0.231 0.000 2.685 114 G HA2 0.317 4.068 3.960 -0.348 0.000 0.387 114 G HA3 0.317 4.068 3.960 -0.348 0.000 0.387 114 G C 0.855 175.608 174.900 -0.244 0.000 1.324 114 G CA 0.059 45.041 45.100 -0.196 0.000 0.878 114 G HN 1.110 nan 8.290 nan 0.000 0.527 115 G N -2.196 106.494 108.800 -0.184 0.000 2.225 115 G HA2 0.253 4.004 3.960 -0.348 0.000 0.254 115 G HA3 0.253 4.004 3.960 -0.348 0.000 0.254 115 G C 1.112 175.920 174.900 -0.152 0.000 0.988 115 G CA 1.765 46.760 45.100 -0.176 0.000 0.625 115 G HN 3.073 nan 8.290 nan 0.000 0.527 116 S N -2.670 112.941 115.700 -0.148 0.000 2.661 116 S HA 0.611 4.872 4.470 -0.348 0.000 0.268 116 S C 0.696 175.241 174.600 -0.091 0.000 1.162 116 S CA 0.356 58.490 58.200 -0.110 0.000 0.817 116 S CB 1.022 64.153 63.200 -0.115 0.000 1.141 116 S HN 1.636 nan 8.310 nan 0.000 0.477 117 G N -0.291 108.472 108.800 -0.062 0.000 3.279 117 G HA2 0.262 4.013 3.960 -0.348 0.000 0.230 117 G HA3 0.262 4.013 3.960 -0.348 0.000 0.230 117 G C 0.432 175.312 174.900 -0.032 0.000 1.230 117 G CA 0.019 45.092 45.100 -0.044 0.000 0.891 117 G HN 0.853 nan 8.290 nan 0.000 0.518 118 c N 1.382 119.954 118.600 -0.046 0.000 2.585 118 c HA 0.524 4.885 4.570 -0.348 0.000 0.406 118 c C 1.871 175.961 174.090 -0.001 0.000 1.312 118 c CA 0.374 56.699 56.329 -0.007 0.000 1.924 118 c CB 0.728 43.230 42.510 -0.014 0.000 2.578 118 c HN 0.506 nan 8.230 nan 0.000 0.580 119 S N 4.356 120.083 115.700 0.045 0.000 3.056 119 S HA 0.158 4.419 4.470 -0.348 0.000 0.255 119 S C 0.694 175.348 174.600 0.091 0.000 1.079 119 S CA -0.298 57.928 58.200 0.044 0.000 0.810 119 S CB -0.504 62.714 63.200 0.029 0.000 0.810 119 S HN 0.855 nan 8.310 nan 0.000 0.477 120 R N 2.535 123.112 120.500 0.128 0.000 2.480 120 R HA 0.418 4.549 4.340 -0.348 0.000 0.303 120 R C -0.182 176.234 176.300 0.194 0.000 0.985 120 R CA 1.025 57.228 56.100 0.172 0.000 1.051 120 R CB -0.441 29.983 30.300 0.206 0.000 0.935 120 R HN 0.537 nan 8.270 nan 0.000 0.410 121 G N 4.921 113.717 108.800 -0.006 0.000 2.692 121 G HA2 0.436 4.186 3.960 -0.348 0.000 0.291 121 G HA3 0.436 4.186 3.960 -0.348 0.000 0.291 121 G C -2.938 171.545 174.900 -0.695 0.000 1.423 121 G CA -1.081 43.839 45.100 -0.301 0.000 0.843 121 G HN 0.496 nan 8.290 nan 0.000 0.486 122 P HA 0.359 nan 4.420 nan 0.000 0.271 122 P C -0.869 176.378 177.300 -0.089 0.000 1.218 122 P CA -0.133 62.639 63.100 -0.548 0.000 0.780 122 P CB 1.349 32.764 31.700 -0.476 0.000 0.901 123 R N 1.529 122.035 120.500 0.010 0.000 2.621 123 R HA 0.538 4.669 4.340 -0.348 0.000 0.284 123 R C -1.173 175.206 176.300 0.131 0.000 0.998 123 R CA -0.552 55.600 56.100 0.085 0.000 0.895 123 R CB 1.771 32.113 30.300 0.070 0.000 1.195 123 R HN 0.507 nan 8.270 nan 0.000 0.450 124 c N 3.007 121.716 118.600 0.181 0.000 3.287 124 c HA 0.590 4.951 4.570 -0.348 0.000 0.260 124 c C 0.667 174.918 174.090 0.269 0.000 1.133 124 c CA -0.167 56.303 56.329 0.235 0.000 1.402 124 c CB -0.141 42.566 42.510 0.328 0.000 1.832 124 c HN 0.970 nan 8.230 nan 0.000 0.509 125 A N 3.164 126.101 122.820 0.195 0.000 2.348 125 A HA 0.393 4.504 4.320 -0.348 0.000 0.224 125 A C 0.767 178.462 177.584 0.184 0.000 1.227 125 A CA 0.241 52.389 52.037 0.186 0.000 0.885 125 A CB 0.095 19.171 19.000 0.127 0.000 0.933 125 A HN 0.735 nan 8.150 nan 0.000 0.506 126 V N 0.559 120.568 119.914 0.157 0.000 3.083 126 V HA 0.205 4.116 4.120 -0.348 0.000 0.306 126 V C -0.357 175.817 176.094 0.133 0.000 1.077 126 V CA -0.296 62.064 62.300 0.100 0.000 1.073 126 V CB 1.515 33.352 31.823 0.023 0.000 1.081 126 V HN 0.455 nan 8.190 nan 0.000 0.474 127 D N 3.100 123.558 120.400 0.097 0.000 2.468 127 D HA 0.194 4.625 4.640 -0.348 0.000 0.218 127 D C 0.845 177.101 176.300 -0.074 0.000 1.155 127 D CA -0.040 54.033 54.000 0.120 0.000 0.924 127 D CB 0.911 41.801 40.800 0.151 0.000 1.029 127 D HN 0.237 nan 8.370 nan 0.000 0.515 128 V N 3.622 123.266 119.914 -0.451 0.000 2.568 128 V HA -0.245 3.666 4.120 -0.348 0.000 0.253 128 V C 1.865 177.836 176.094 -0.205 0.000 1.072 128 V CA 1.325 63.297 62.300 -0.548 0.000 1.084 128 V CB -0.537 30.513 31.823 -1.287 0.000 0.676 128 V HN 0.589 nan 8.190 nan 0.000 0.469 129 N N 0.704 119.358 118.700 -0.076 0.000 2.244 129 N HA -0.082 4.449 4.740 -0.348 0.000 0.183 129 N C 1.981 177.514 175.510 0.039 0.000 1.016 129 N CA 1.460 54.548 53.050 0.062 0.000 0.866 129 N CB -0.513 38.075 38.487 0.169 0.000 0.980 129 N HN 0.486 nan 8.380 nan 0.000 0.430 130 A N 1.233 124.080 122.820 0.045 0.000 1.927 130 A HA -0.133 3.978 4.320 -0.348 0.000 0.220 130 A C 1.779 179.378 177.584 0.025 0.000 1.185 130 A CA 1.532 53.593 52.037 0.040 0.000 0.639 130 A CB -0.285 18.743 19.000 0.046 0.000 0.820 130 A HN 0.292 nan 8.150 nan 0.000 0.451 131 R N -1.959 118.566 120.500 0.042 0.000 2.652 131 R HA 0.209 4.340 4.340 -0.348 0.000 0.372 131 R C -0.283 175.931 176.300 -0.144 0.000 1.104 131 R CA -0.359 55.753 56.100 0.020 0.000 1.072 131 R CB 0.064 30.431 30.300 0.113 0.000 1.367 131 R HN 0.451 nan 8.270 nan 0.000 0.577 132 c N 2.687 121.175 118.600 -0.187 0.000 2.596 132 c HA 0.128 4.489 4.570 -0.348 0.000 0.414 132 c C -1.816 172.019 174.090 -0.426 0.000 1.396 132 c CA -1.389 54.689 56.329 -0.418 0.000 1.698 132 c CB -0.077 42.331 42.510 -0.170 0.000 2.572 132 c HN 0.292 nan 8.230 nan 0.000 0.604 133 P HA 0.081 nan 4.420 nan 0.000 0.260 133 P C 0.460 177.677 177.300 -0.137 0.000 1.185 133 P CA 0.828 63.765 63.100 -0.270 0.000 0.763 133 P CB 0.462 32.057 31.700 -0.175 0.000 0.776 134 A N 4.788 127.561 122.820 -0.078 0.000 1.971 134 A HA -0.305 3.806 4.320 -0.348 0.000 0.222 134 A C 1.851 179.414 177.584 -0.034 0.000 1.182 134 A CA 2.060 54.070 52.037 -0.045 0.000 0.649 134 A CB -0.955 18.034 19.000 -0.018 0.000 0.818 134 A HN 0.535 nan 8.150 nan 0.000 0.458 135 E N -0.041 120.159 120.200 0.001 0.000 2.153 135 E HA -0.109 4.032 4.350 -0.348 0.000 0.194 135 E C 1.682 178.191 176.600 -0.152 0.000 0.988 135 E CA 1.232 57.635 56.400 0.004 0.000 0.811 135 E CB -0.312 29.489 29.700 0.168 0.000 0.746 135 E HN 0.702 nan 8.360 nan 0.000 0.466 136 L N 0.069 121.190 121.223 -0.169 0.000 2.567 136 L HA 0.158 4.288 4.340 -0.348 0.000 0.225 136 L C 0.646 177.448 176.870 -0.113 0.000 1.119 136 L CA -0.142 54.579 54.840 -0.199 0.000 0.871 136 L CB -0.010 41.971 42.059 -0.130 0.000 1.036 136 L HN -0.090 nan 8.230 nan 0.000 0.459 137 R N 1.364 121.812 120.500 -0.087 0.000 2.590 137 R HA 0.282 4.413 4.340 -0.348 0.000 0.274 137 R C -0.171 176.098 176.300 -0.052 0.000 1.061 137 R CA 0.364 56.434 56.100 -0.050 0.000 1.081 137 R CB 0.592 30.866 30.300 -0.044 0.000 0.984 137 R HN 0.121 nan 8.270 nan 0.000 0.448 138 Q N 1.299 121.083 119.800 -0.027 0.000 2.443 138 Q HA 0.033 4.164 4.340 -0.348 0.000 0.258 138 Q C -1.506 174.485 176.000 -0.014 0.000 0.967 138 Q CA -0.410 55.373 55.803 -0.034 0.000 0.951 138 Q CB 1.419 30.126 28.738 -0.052 0.000 1.459 138 Q HN 0.648 nan 8.270 nan 0.000 0.415 139 D N 2.417 122.803 120.400 -0.023 0.000 2.751 139 D HA -0.227 4.204 4.640 -0.348 0.000 0.233 139 D C 0.742 177.032 176.300 -0.016 0.000 1.149 139 D CA 2.024 56.010 54.000 -0.023 0.000 0.682 139 D CB -1.145 39.642 40.800 -0.022 0.000 1.068 139 D HN 1.100 nan 8.370 nan 0.000 0.429 140 G N -2.278 106.515 108.800 -0.011 0.000 2.212 140 G HA2 -0.322 3.429 3.960 -0.348 0.000 0.266 140 G HA3 -0.322 3.429 3.960 -0.348 0.000 0.266 140 G C 0.623 175.540 174.900 0.029 0.000 0.978 140 G CA 1.565 46.663 45.100 -0.004 0.000 0.632 140 G HN 1.185 nan 8.290 nan 0.000 0.537 141 V N -3.182 116.764 119.914 0.053 0.000 3.285 141 V HA 0.847 4.758 4.120 -0.348 0.000 0.302 141 V C 0.742 176.913 176.094 0.130 0.000 1.247 141 V CA -0.823 61.553 62.300 0.127 0.000 1.035 141 V CB 1.374 33.294 31.823 0.162 0.000 1.223 141 V HN 0.808 nan 8.190 nan 0.000 0.475 142 c N 2.108 120.842 118.600 0.223 0.000 2.298 142 c HA 0.655 5.015 4.570 -0.348 0.000 0.323 142 c C 0.015 174.264 174.090 0.266 0.000 1.284 142 c CA -0.346 56.109 56.329 0.210 0.000 1.577 142 c CB -0.701 41.942 42.510 0.222 0.000 2.249 142 c HN 0.939 nan 8.230 nan 0.000 0.497 143 N N 3.690 122.477 118.700 0.145 0.000 2.478 143 N HA 0.402 4.933 4.740 -0.348 0.000 0.275 143 N C -0.557 175.007 175.510 0.090 0.000 1.221 143 N CA -0.142 52.950 53.050 0.071 0.000 0.979 143 N CB 1.160 39.618 38.487 -0.047 0.000 1.202 143 N HN 0.829 nan 8.380 nan 0.000 0.564 144 N N -0.687 117.971 118.700 -0.071 0.000 2.483 144 N HA 0.430 4.961 4.740 -0.348 0.000 0.285 144 N C 0.478 175.884 175.510 -0.173 0.000 1.210 144 N CA -0.210 52.758 53.050 -0.137 0.000 0.931 144 N CB 1.517 39.760 38.487 -0.408 0.000 1.220 144 N HN 0.559 nan 8.380 nan 0.000 0.542 145 A N 0.822 123.549 122.820 -0.155 0.000 1.884 145 A HA -0.210 3.901 4.320 -0.348 0.000 0.219 145 A C 2.602 180.144 177.584 -0.070 0.000 1.197 145 A CA 2.203 54.089 52.037 -0.250 0.000 0.637 145 A CB -1.297 17.443 19.000 -0.434 0.000 0.827 145 A HN 0.786 nan 8.150 nan 0.000 0.450 146 c N -0.395 118.240 118.600 0.060 0.000 2.432 146 c HA 0.004 4.365 4.570 -0.348 0.000 0.277 146 c C 0.185 174.293 174.090 0.030 0.000 1.249 146 c CA 1.566 57.980 56.329 0.143 0.000 1.725 146 c CB -1.475 41.113 42.510 0.130 0.000 2.028 146 c HN 0.468 nan 8.230 nan 0.000 0.477 147 P HA -0.066 nan 4.420 nan 0.000 0.217 147 P C 1.834 179.046 177.300 -0.146 0.000 1.150 147 P CA 1.505 64.554 63.100 -0.086 0.000 0.832 147 P CB -0.128 31.513 31.700 -0.099 0.000 0.787 148 V N -1.700 118.040 119.914 -0.290 0.000 2.323 148 V HA -0.162 3.749 4.120 -0.348 0.000 0.244 148 V C 1.840 177.636 176.094 -0.497 0.000 1.041 148 V CA 1.810 63.803 62.300 -0.512 0.000 1.025 148 V CB -1.070 30.221 31.823 -0.887 0.000 0.656 148 V HN -0.016 nan 8.190 nan 0.000 0.451 149 F N -0.620 119.305 119.950 -0.042 0.000 2.731 149 F HA 0.307 4.626 4.527 -0.347 0.000 0.298 149 F C 1.288 177.149 175.800 0.102 0.000 1.106 149 F CA -0.443 57.587 58.000 0.049 0.000 1.329 149 F CB -0.395 38.688 39.000 0.138 0.000 1.100 149 F HN -0.012 nan 8.300 nan 0.000 0.592 150 K N 1.219 121.755 120.400 0.227 0.000 3.077 150 K HA -0.257 3.854 4.320 -0.348 0.000 0.264 150 K C -0.277 176.432 176.600 0.182 0.000 1.008 150 K CA 0.781 57.167 56.287 0.165 0.000 0.740 150 K CB -1.668 30.889 32.500 0.094 0.000 1.273 150 K HN 0.516 nan 8.250 nan 0.000 0.477 151 K N -1.617 118.935 120.400 0.255 0.000 2.385 151 K HA 0.349 4.460 4.320 -0.348 0.000 0.248 151 K C -0.020 176.617 176.600 0.061 0.000 0.955 151 K CA -1.003 55.361 56.287 0.129 0.000 0.816 151 K CB 1.575 34.122 32.500 0.079 0.000 1.250 151 K HN -0.262 nan 8.250 nan 0.000 0.434 152 D N 1.338 121.741 120.400 0.004 0.000 2.191 152 D HA -0.288 4.143 4.640 -0.348 0.000 0.190 152 D C 1.350 177.619 176.300 -0.051 0.000 1.007 152 D CA 2.068 56.059 54.000 -0.015 0.000 0.865 152 D CB 0.070 40.855 40.800 -0.026 0.000 0.929 152 D HN 0.854 nan 8.370 nan 0.000 0.447 153 E N -0.970 119.121 120.200 -0.182 0.000 2.153 153 E HA -0.190 3.951 4.350 -0.348 0.000 0.194 153 E C 1.667 178.198 176.600 -0.115 0.000 0.988 153 E CA 0.818 57.085 56.400 -0.223 0.000 0.811 153 E CB 0.027 29.475 29.700 -0.421 0.000 0.746 153 E HN 0.364 nan 8.360 nan 0.000 0.466 154 Y N -0.901 119.467 120.300 0.112 0.000 2.347 154 Y HA 0.007 4.348 4.550 -0.348 0.000 0.294 154 Y C 2.364 178.344 175.900 0.133 0.000 1.117 154 Y CA 0.228 58.417 58.100 0.149 0.000 1.184 154 Y CB -0.403 38.173 38.460 0.194 0.000 1.047 154 Y HN 0.202 nan 8.280 nan 0.000 0.546 155 c N -2.163 116.579 118.600 0.238 0.000 2.507 155 c HA 0.044 4.405 4.570 -0.348 0.000 0.280 155 c C 1.687 175.835 174.090 0.098 0.000 1.345 155 c CA 0.098 56.516 56.329 0.148 0.000 1.736 155 c CB -1.011 41.567 42.510 0.113 0.000 2.060 155 c HN 0.722 nan 8.230 nan 0.000 0.498 156 c N 0.924 119.571 118.600 0.079 0.000 4.167 156 c HA -0.128 4.233 4.570 -0.348 0.000 0.293 156 c C 0.826 174.931 174.090 0.025 0.000 1.489 156 c CA -0.290 56.068 56.329 0.048 0.000 2.041 156 c CB -3.523 39.031 42.510 0.074 0.000 1.287 156 c HN 0.514 nan 8.230 nan 0.000 0.791 157 V N 0.851 120.779 119.914 0.023 0.000 2.843 157 V HA 0.484 4.395 4.120 -0.348 0.000 0.305 157 V C 1.806 177.902 176.094 0.003 0.000 1.065 157 V CA 1.470 63.776 62.300 0.009 0.000 1.116 157 V CB 0.534 32.364 31.823 0.011 0.000 0.968 157 V HN 1.324 nan 8.190 nan 0.000 0.487 158 G N 4.315 113.113 108.800 -0.003 0.000 2.660 158 G HA2 -0.360 3.391 3.960 -0.348 0.000 0.321 158 G HA3 -0.360 3.391 3.960 -0.348 0.000 0.321 158 G C 1.224 176.120 174.900 -0.006 0.000 1.246 158 G CA 0.709 45.806 45.100 -0.005 0.000 1.000 158 G HN 0.829 nan 8.290 nan 0.000 0.550 159 S N 0.910 116.607 115.700 -0.005 0.000 2.399 159 S HA 0.085 4.346 4.470 -0.348 0.000 0.231 159 S C 2.681 177.277 174.600 -0.007 0.000 1.022 159 S CA 2.019 60.215 58.200 -0.006 0.000 0.983 159 S CB -0.481 62.717 63.200 -0.004 0.000 0.803 159 S HN 1.567 nan 8.310 nan 0.000 0.480 160 A N 1.343 124.160 122.820 -0.004 0.000 2.121 160 A HA 0.264 4.375 4.320 -0.348 0.000 0.218 160 A C 2.258 179.835 177.584 -0.011 0.000 1.154 160 A CA 1.227 53.261 52.037 -0.006 0.000 0.679 160 A CB -0.785 18.216 19.000 0.001 0.000 0.795 160 A HN 0.491 nan 8.150 nan 0.000 0.458 161 A N 0.813 123.627 122.820 -0.010 0.000 1.978 161 A HA -0.220 3.891 4.320 -0.348 0.000 0.220 161 A C 1.787 179.349 177.584 -0.036 0.000 1.170 161 A CA 1.522 53.549 52.037 -0.016 0.000 0.636 161 A CB -0.709 18.281 19.000 -0.016 0.000 0.810 161 A HN 0.631 nan 8.150 nan 0.000 0.448 162 N N -0.575 118.107 118.700 -0.030 0.000 2.588 162 N HA -0.139 4.392 4.740 -0.348 0.000 0.190 162 N C 0.009 175.490 175.510 -0.049 0.000 1.094 162 N CA 1.531 54.562 53.050 -0.031 0.000 0.921 162 N CB -0.033 38.445 38.487 -0.015 0.000 0.959 162 N HN 0.570 nan 8.380 nan 0.000 0.448 163 D N -0.558 119.790 120.400 -0.087 0.000 2.822 163 D HA 0.090 4.521 4.640 -0.348 0.000 0.327 163 D C -0.992 175.078 176.300 -0.383 0.000 1.577 163 D CA -0.344 53.565 54.000 -0.151 0.000 0.785 163 D CB -0.016 40.797 40.800 0.022 0.000 1.199 163 D HN 0.004 nan 8.370 nan 0.000 0.443 164 c N 0.824 119.240 118.600 -0.307 0.000 2.637 164 c HA 0.494 4.855 4.570 -0.348 0.000 0.418 164 c C 0.000 173.881 174.090 -0.348 0.000 1.319 164 c CA 0.318 56.548 56.329 -0.165 0.000 1.949 164 c CB -0.955 41.580 42.510 0.041 0.000 2.639 164 c HN 0.469 nan 8.230 nan 0.000 0.594 165 H N 2.902 122.006 119.070 0.058 0.000 3.008 165 H HA 0.440 4.787 4.556 -0.348 0.000 0.354 165 H C -2.495 172.530 175.328 -0.506 0.000 1.252 165 H CA -1.376 54.613 56.048 -0.099 0.000 1.117 165 H CB 1.180 30.901 29.762 -0.069 0.000 1.857 165 H HN 0.396 nan 8.280 nan 0.000 0.547 166 P HA 0.033 nan 4.420 nan 0.000 0.267 166 P C -0.510 176.679 177.300 -0.186 0.000 1.200 166 P CA 0.066 62.833 63.100 -0.555 0.000 0.772 166 P CB 0.649 32.182 31.700 -0.277 0.000 0.855 167 T N -2.050 112.457 114.554 -0.078 0.000 2.831 167 T HA 0.277 4.418 4.350 -0.348 0.000 0.287 167 T C 1.217 175.926 174.700 0.016 0.000 1.070 167 T CA -0.744 61.380 62.100 0.040 0.000 1.010 167 T CB 0.846 69.872 68.868 0.263 0.000 1.264 167 T HN 0.374 nan 8.240 nan 0.000 0.532 168 N N 0.182 118.832 118.700 -0.083 0.000 2.166 168 N HA -0.164 4.367 4.740 -0.348 0.000 0.186 168 N C 1.459 176.924 175.510 -0.075 0.000 1.019 168 N CA 1.521 54.477 53.050 -0.156 0.000 0.856 168 N CB -0.822 37.466 38.487 -0.331 0.000 0.993 168 N HN 0.788 nan 8.380 nan 0.000 0.426 169 Y N 1.998 122.382 120.300 0.141 0.000 2.163 169 Y HA -0.121 4.220 4.550 -0.348 0.000 0.288 169 Y C 3.092 179.215 175.900 0.372 0.000 1.136 169 Y CA 1.402 59.632 58.100 0.216 0.000 1.147 169 Y CB -0.233 38.318 38.460 0.152 0.000 0.987 169 Y HN 0.107 nan 8.280 nan 0.000 0.509 170 S N 0.451 116.423 115.700 0.454 0.000 2.370 170 S HA -0.248 4.013 4.470 -0.348 0.000 0.226 170 S C 1.785 176.613 174.600 0.379 0.000 1.033 170 S CA 1.458 59.922 58.200 0.440 0.000 1.011 170 S CB -0.506 62.849 63.200 0.259 0.000 0.852 170 S HN 0.356 nan 8.310 nan 0.000 0.457 171 R N -0.033 120.605 120.500 0.230 0.000 2.159 171 R HA -0.054 4.077 4.340 -0.348 0.000 0.237 171 R C 2.135 178.518 176.300 0.138 0.000 1.131 171 R CA 1.266 57.457 56.100 0.152 0.000 0.982 171 R CB -0.551 29.797 30.300 0.080 0.000 0.868 171 R HN 0.595 nan 8.270 nan 0.000 0.453 172 Y N -0.047 120.290 120.300 0.061 0.000 2.114 172 Y HA -0.209 4.131 4.550 -0.350 0.000 0.284 172 Y C 1.519 177.333 175.900 -0.143 0.000 1.143 172 Y CA 1.517 59.557 58.100 -0.101 0.000 1.135 172 Y CB -0.401 37.911 38.460 -0.246 0.000 0.980 172 Y HN -0.067 nan 8.280 nan 0.000 0.499 173 F N 0.410 120.342 119.950 -0.030 0.000 2.216 173 F HA -0.111 4.205 4.527 -0.350 0.000 0.300 173 F C 2.364 178.112 175.800 -0.087 0.000 1.085 173 F CA 1.752 59.693 58.000 -0.098 0.000 1.326 173 F CB -0.499 38.569 39.000 0.113 0.000 1.027 173 F HN -0.018 nan 8.300 nan 0.000 0.497 174 K N 0.512 121.011 120.400 0.164 0.000 2.103 174 K HA 0.019 4.130 4.320 -0.348 0.000 0.204 174 K C 2.292 178.899 176.600 0.011 0.000 1.052 174 K CA 1.185 57.540 56.287 0.113 0.000 0.945 174 K CB -0.952 31.637 32.500 0.149 0.000 0.722 174 K HN 0.180 nan 8.250 nan 0.000 0.443 175 G N -0.061 108.698 108.800 -0.068 0.000 2.422 175 G HA2 -0.205 3.546 3.960 -0.348 0.000 0.218 175 G HA3 -0.205 3.546 3.960 -0.348 0.000 0.218 175 G C 1.317 176.127 174.900 -0.149 0.000 1.140 175 G CA 0.341 45.380 45.100 -0.101 0.000 0.775 175 G HN 0.244 nan 8.290 nan 0.000 0.545 176 Q N -0.641 118.999 119.800 -0.267 0.000 2.123 176 Q HA 0.073 4.204 4.340 -0.348 0.000 0.196 176 Q C 0.594 176.540 176.000 -0.091 0.000 0.958 176 Q CA 0.606 56.259 55.803 -0.251 0.000 0.841 176 Q CB 0.145 28.606 28.738 -0.461 0.000 0.915 176 Q HN 0.385 nan 8.270 nan 0.000 0.455 177 c N 1.617 120.203 118.600 -0.024 0.000 3.164 177 c HA 0.286 4.647 4.570 -0.348 0.000 0.250 177 c C -1.582 172.561 174.090 0.088 0.000 1.151 177 c CA -1.141 55.227 56.329 0.067 0.000 1.449 177 c CB 0.905 43.498 42.510 0.138 0.000 1.825 177 c HN 0.226 nan 8.230 nan 0.000 0.478 178 P HA -0.177 nan 4.420 nan 0.000 0.218 178 P C 1.027 178.383 177.300 0.093 0.000 1.152 178 P CA 1.710 64.852 63.100 0.070 0.000 0.857 178 P CB 0.275 32.009 31.700 0.056 0.000 0.787 179 D N -1.284 119.195 120.400 0.130 0.000 2.269 179 D HA 0.042 4.473 4.640 -0.348 0.000 0.208 179 D C 1.020 177.436 176.300 0.194 0.000 0.963 179 D CA 0.635 54.754 54.000 0.198 0.000 0.864 179 D CB -0.299 40.618 40.800 0.195 0.000 0.936 179 D HN 0.146 nan 8.370 nan 0.000 0.505 180 A N -0.240 122.680 122.820 0.168 0.000 2.282 180 A HA 0.392 4.503 4.320 -0.348 0.000 0.319 180 A C -0.816 176.863 177.584 0.158 0.000 1.121 180 A CA -0.514 51.643 52.037 0.200 0.000 0.836 180 A CB 0.346 19.491 19.000 0.242 0.000 1.146 180 A HN -0.017 nan 8.150 nan 0.000 0.494 181 Y N 1.501 121.854 120.300 0.088 0.000 2.677 181 Y HA 0.059 4.400 4.550 -0.349 0.000 0.335 181 Y C 1.701 177.626 175.900 0.041 0.000 1.162 181 Y CA 1.318 59.431 58.100 0.022 0.000 1.483 181 Y CB 0.666 39.111 38.460 -0.025 0.000 1.209 181 Y HN 0.725 nan 8.280 nan 0.000 0.528 182 S N 2.765 118.597 115.700 0.219 0.000 2.517 182 S HA 0.151 4.412 4.470 -0.348 0.000 0.214 182 S C -0.488 174.293 174.600 0.302 0.000 0.991 182 S CA -0.024 58.325 58.200 0.249 0.000 0.906 182 S CB -0.133 63.288 63.200 0.368 0.000 0.789 182 S HN 0.660 nan 8.310 nan 0.000 0.513 183 Y N -2.829 117.565 120.300 0.156 0.000 2.656 183 Y HA 0.623 4.964 4.550 -0.349 0.000 0.334 183 Y C -3.057 172.943 175.900 0.167 0.000 1.179 183 Y CA -2.283 55.902 58.100 0.141 0.000 1.050 183 Y CB 0.350 38.908 38.460 0.164 0.000 1.308 183 Y HN -0.273 nan 8.280 nan 0.000 0.456 184 P HA -0.133 nan 4.420 nan 0.000 0.216 184 P C 0.372 177.603 177.300 -0.114 0.000 1.153 184 P CA 1.854 64.939 63.100 -0.025 0.000 0.858 184 P CB 0.247 31.973 31.700 0.043 0.000 0.789 185 K N -0.250 119.982 120.400 -0.280 0.000 2.827 185 K HA 0.042 4.153 4.320 -0.348 0.000 0.222 185 K C 0.045 176.360 176.600 -0.476 0.000 1.114 185 K CA 0.131 56.279 56.287 -0.231 0.000 1.206 185 K CB -0.317 32.171 32.500 -0.020 0.000 1.035 185 K HN -0.010 nan 8.250 nan 0.000 0.464 186 D N 1.038 121.083 120.400 -0.592 0.000 2.690 186 D HA 0.012 4.443 4.640 -0.348 0.000 0.236 186 D C 0.323 176.307 176.300 -0.528 0.000 1.218 186 D CA 0.087 53.736 54.000 -0.585 0.000 0.829 186 D CB 0.201 40.641 40.800 -0.601 0.000 1.009 186 D HN 0.168 nan 8.370 nan 0.000 0.482 187 D N 0.022 120.257 120.400 -0.274 0.000 2.092 187 D HA -0.189 4.241 4.640 -0.348 0.000 0.193 187 D C 2.041 178.192 176.300 -0.249 0.000 0.994 187 D CA 1.653 55.523 54.000 -0.217 0.000 0.828 187 D CB -0.011 40.762 40.800 -0.044 0.000 0.963 187 D HN 0.261 nan 8.370 nan 0.000 0.450 188 A N 0.160 122.877 122.820 -0.171 0.000 2.093 188 A HA -0.187 3.924 4.320 -0.348 0.000 0.222 188 A C 2.083 179.554 177.584 -0.188 0.000 1.162 188 A CA 2.277 54.227 52.037 -0.145 0.000 0.655 188 A CB -0.839 18.112 19.000 -0.083 0.000 0.805 188 A HN 0.432 nan 8.150 nan 0.000 0.461 189 T N -5.666 108.750 114.554 -0.230 0.000 3.040 189 T HA 0.324 4.465 4.350 -0.348 0.000 0.266 189 T C 1.005 175.528 174.700 -0.295 0.000 1.005 189 T CA 0.671 62.639 62.100 -0.219 0.000 0.906 189 T CB 0.469 69.265 68.868 -0.120 0.000 1.082 189 T HN 0.197 nan 8.240 nan 0.000 0.531 190 S N 0.776 116.222 115.700 -0.423 0.000 2.604 190 S HA 0.195 4.456 4.470 -0.348 0.000 0.235 190 S C 0.517 174.962 174.600 -0.258 0.000 1.043 190 S CA -0.348 57.618 58.200 -0.389 0.000 0.997 190 S CB 0.496 63.181 63.200 -0.859 0.000 0.956 190 S HN 0.483 nan 8.310 nan 0.000 0.535 191 T N 3.519 117.888 114.554 -0.310 0.000 2.799 191 T HA 0.393 4.534 4.350 -0.348 0.000 0.296 191 T C -0.663 173.788 174.700 -0.415 0.000 0.947 191 T CA 0.582 62.596 62.100 -0.143 0.000 1.141 191 T CB -0.203 68.633 68.868 -0.054 0.000 0.891 191 T HN 0.048 nan 8.240 nan 0.000 0.533 192 F N 1.244 120.980 119.950 -0.356 0.000 2.538 192 F HA 0.630 4.949 4.527 -0.345 0.000 0.325 192 F C 0.727 176.219 175.800 -0.514 0.000 1.066 192 F CA -0.831 56.809 58.000 -0.601 0.000 0.946 192 F CB 2.368 40.617 39.000 -1.252 0.000 1.199 192 F HN 0.353 nan 8.300 nan 0.000 0.473 193 T N 1.570 116.066 114.554 -0.097 0.000 2.912 193 T HA 0.673 4.814 4.350 -0.348 0.000 0.299 193 T C -1.547 173.276 174.700 0.205 0.000 1.052 193 T CA -0.282 61.801 62.100 -0.028 0.000 0.996 193 T CB 0.762 69.499 68.868 -0.219 0.000 1.070 193 T HN 0.718 nan 8.240 nan 0.000 0.465 194 c N 4.704 123.447 118.600 0.238 0.000 2.802 194 c HA 0.697 5.058 4.570 -0.348 0.000 0.307 194 c C -2.466 171.645 174.090 0.034 0.000 1.222 194 c CA -1.359 55.072 56.329 0.171 0.000 1.580 194 c CB 1.970 44.600 42.510 0.199 0.000 2.119 194 c HN 0.692 nan 8.230 nan 0.000 0.479 195 P HA 0.200 nan 4.420 nan 0.000 0.266 195 P C -0.632 176.651 177.300 -0.029 0.000 1.195 195 P CA 0.333 63.416 63.100 -0.029 0.000 0.768 195 P CB 0.383 32.061 31.700 -0.037 0.000 0.838 196 A N 2.820 125.633 122.820 -0.012 0.000 2.498 196 A HA 0.454 4.565 4.320 -0.348 0.000 0.239 196 A C 1.492 179.056 177.584 -0.033 0.000 1.068 196 A CA 0.865 52.906 52.037 0.006 0.000 0.766 196 A CB -1.126 17.891 19.000 0.028 0.000 1.003 196 A HN 0.839 nan 8.150 nan 0.000 0.497 197 G N 1.059 109.827 108.800 -0.053 0.000 2.253 197 G HA2 -0.163 3.588 3.960 -0.348 0.000 0.209 197 G HA3 -0.163 3.588 3.960 -0.348 0.000 0.209 197 G C 0.453 175.247 174.900 -0.175 0.000 0.997 197 G CA 0.226 45.271 45.100 -0.092 0.000 0.640 197 G HN 1.148 nan 8.290 nan 0.000 0.496 198 T N 2.637 117.043 114.554 -0.248 0.000 2.918 198 T HA 0.503 4.644 4.350 -0.348 0.000 0.302 198 T C 0.200 174.480 174.700 -0.699 0.000 1.045 198 T CA 0.042 61.849 62.100 -0.488 0.000 1.114 198 T CB 1.020 69.526 68.868 -0.603 0.000 0.965 198 T HN 0.328 nan 8.240 nan 0.000 0.540 199 N N 0.747 118.984 118.700 -0.771 0.000 2.404 199 N HA 0.536 5.067 4.740 -0.348 0.000 0.297 199 N C -1.259 173.667 175.510 -0.972 0.000 1.163 199 N CA -0.464 52.147 53.050 -0.732 0.000 0.864 199 N CB 1.438 39.667 38.487 -0.430 0.000 1.247 199 N HN 0.552 nan 8.380 nan 0.000 0.510 200 Y N -0.433 119.499 120.300 -0.613 0.000 2.581 200 Y HA 0.406 4.746 4.550 -0.351 0.000 0.345 200 Y C -0.020 175.724 175.900 -0.260 0.000 1.036 200 Y CA -0.908 56.942 58.100 -0.416 0.000 1.042 200 Y CB 2.221 40.452 38.460 -0.382 0.000 1.289 200 Y HN 0.225 nan 8.280 nan 0.000 0.471 201 K N 1.463 121.917 120.400 0.090 0.000 2.426 201 K HA 0.741 4.852 4.320 -0.348 0.000 0.254 201 K C -2.119 174.484 176.600 0.005 0.000 0.936 201 K CA -0.571 55.717 56.287 0.001 0.000 0.801 201 K CB 1.518 34.005 32.500 -0.023 0.000 1.139 201 K HN 0.495 nan 8.250 nan 0.000 0.424 202 V N 4.592 124.415 119.914 -0.152 0.000 2.409 202 V HA 0.432 4.343 4.120 -0.348 0.000 0.291 202 V C -0.733 175.138 176.094 -0.372 0.000 1.020 202 V CA -0.855 61.266 62.300 -0.299 0.000 0.848 202 V CB 1.639 33.176 31.823 -0.477 0.000 0.990 202 V HN 0.502 nan 8.190 nan 0.000 0.430 203 V N 5.232 124.970 119.914 -0.293 0.000 2.540 203 V HA 0.528 4.439 4.120 -0.348 0.000 0.302 203 V C -0.785 175.181 176.094 -0.213 0.000 1.035 203 V CA -0.588 61.547 62.300 -0.275 0.000 0.873 203 V CB 1.806 33.570 31.823 -0.098 0.000 0.992 203 V HN 0.642 nan 8.190 nan 0.000 0.428 204 F N 2.176 122.118 119.950 -0.013 0.000 2.411 204 F HA 0.493 4.794 4.527 -0.377 0.000 0.350 204 F C 0.868 176.641 175.800 -0.044 0.000 1.114 204 F CA -1.140 56.846 58.000 -0.023 0.000 1.135 204 F CB 0.622 39.599 39.000 -0.039 0.000 1.120 204 F HN 0.591 nan 8.300 nan 0.000 0.495 205 c N 4.191 122.890 118.600 0.165 0.000 2.738 205 c HA -0.118 4.243 4.570 -0.348 0.000 0.270 205 c C -1.702 172.426 174.090 0.064 0.000 1.049 205 c CA -1.675 54.710 56.329 0.093 0.000 2.684 205 c CB -2.499 40.022 42.510 0.017 0.000 1.606 205 c HN 0.543 nan 8.230 nan 0.000 0.416 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.133 63.100 0.054 0.000 0.800 206 P CB 0.000 31.741 31.700 0.068 0.000 0.726