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 1hlk_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.612 174.600 0.021 0.000 1.055 21 S CA 0.000 58.225 58.200 0.042 0.000 1.107 21 S CB 0.000 63.226 63.200 0.043 0.000 0.593 22 V N 2.589 122.514 119.914 0.019 0.000 3.139 22 V HA 0.215 4.338 4.120 0.004 0.000 0.307 22 V C 0.680 176.744 176.094 -0.050 0.000 1.095 22 V CA 0.075 62.374 62.300 -0.002 0.000 1.160 22 V CB 0.652 32.488 31.823 0.022 0.000 1.003 22 V HN 0.561 nan 8.190 nan 0.000 0.489 23 K N 2.232 122.599 120.400 -0.056 0.000 2.138 23 K HA 0.530 4.852 4.320 0.004 0.000 0.263 23 K C 0.532 177.049 176.600 -0.139 0.000 0.965 23 K CA -0.492 55.742 56.287 -0.088 0.000 0.868 23 K CB 1.400 33.871 32.500 -0.048 0.000 1.083 23 K HN 0.684 nan 8.250 nan 0.000 0.443 24 I N -2.200 118.234 120.570 -0.227 0.000 4.327 24 I HA 0.260 4.432 4.170 0.004 0.000 0.331 24 I C 0.336 176.355 176.117 -0.163 0.000 1.348 24 I CA -0.243 60.882 61.300 -0.292 0.000 1.152 24 I CB 1.123 38.662 38.000 -0.769 0.000 1.151 24 I HN 0.309 nan 8.210 nan 0.000 0.410 25 S N 0.134 115.760 115.700 -0.123 0.000 2.703 25 S HA 0.168 4.640 4.470 0.004 0.000 0.273 25 S C -0.218 174.351 174.600 -0.051 0.000 1.178 25 S CA -0.180 57.977 58.200 -0.072 0.000 0.838 25 S CB 1.306 64.459 63.200 -0.080 0.000 1.178 25 S HN 0.278 nan 8.310 nan 0.000 0.494 26 D N 0.243 120.623 120.400 -0.034 0.000 2.224 26 D HA -0.054 4.588 4.640 0.004 0.000 0.205 26 D C 0.539 176.828 176.300 -0.019 0.000 0.965 26 D CA 1.708 55.695 54.000 -0.022 0.000 0.852 26 D CB -0.006 40.786 40.800 -0.014 0.000 0.947 26 D HN 0.633 nan 8.370 nan 0.000 0.494 27 D N -0.716 119.669 120.400 -0.025 0.000 2.469 27 D HA 0.123 4.766 4.640 0.004 0.000 0.213 27 D C 0.517 176.809 176.300 -0.013 0.000 1.135 27 D CA -0.205 53.788 54.000 -0.012 0.000 0.834 27 D CB 0.090 40.887 40.800 -0.006 0.000 1.009 27 D HN 0.202 nan 8.370 nan 0.000 0.507 28 I N 0.817 121.359 120.570 -0.046 0.000 2.436 28 I HA 0.347 4.520 4.170 0.004 0.000 0.289 28 I C -0.536 175.522 176.117 -0.098 0.000 1.010 28 I CA -0.642 60.621 61.300 -0.061 0.000 1.098 28 I CB 2.056 39.981 38.000 -0.125 0.000 1.266 28 I HN -0.203 nan 8.210 nan 0.000 0.434 29 S N 5.874 121.547 115.700 -0.046 0.000 2.568 29 S HA 0.739 5.211 4.470 0.004 0.000 0.302 29 S C -0.626 173.938 174.600 -0.060 0.000 1.082 29 S CA -0.516 57.646 58.200 -0.063 0.000 1.009 29 S CB 2.258 65.451 63.200 -0.012 0.000 1.069 29 S HN 0.309 nan 8.310 nan 0.000 0.500 30 I N 1.456 121.966 120.570 -0.099 0.000 2.689 30 I HA 0.556 4.728 4.170 0.004 0.000 0.299 30 I C -0.249 175.890 176.117 0.038 0.000 1.059 30 I CA 0.091 61.359 61.300 -0.054 0.000 1.055 30 I CB 2.455 40.307 38.000 -0.248 0.000 1.243 30 I HN 0.575 nan 8.210 nan 0.000 0.425 31 T N 4.380 118.989 114.554 0.091 0.000 2.909 31 T HA 0.413 4.766 4.350 0.004 0.000 0.299 31 T C -1.160 173.548 174.700 0.014 0.000 1.073 31 T CA -0.625 61.517 62.100 0.071 0.000 0.999 31 T CB 1.813 70.743 68.868 0.102 0.000 1.098 31 T HN 0.529 nan 8.240 nan 0.000 0.477 32 Q N 3.087 122.833 119.800 -0.091 0.000 2.348 32 Q HA 0.497 4.840 4.340 0.004 0.000 0.265 32 Q C -0.006 175.745 176.000 -0.415 0.000 0.998 32 Q CA -0.551 55.032 55.803 -0.367 0.000 0.831 32 Q CB 0.788 29.307 28.738 -0.366 0.000 1.251 32 Q HN 0.662 nan 8.270 nan 0.000 0.456 33 L N 1.904 122.790 121.223 -0.562 0.000 2.071 33 L HA 0.107 4.450 4.340 0.004 0.000 0.201 33 L C 1.153 177.721 176.870 -0.504 0.000 1.076 33 L CA 0.650 55.080 54.840 -0.683 0.000 0.755 33 L CB -0.243 41.295 42.059 -0.868 0.000 0.915 33 L HN 0.668 nan 8.230 nan 0.000 0.445 34 S N -1.962 113.468 115.700 -0.450 0.000 2.874 34 S HA 0.255 4.727 4.470 0.004 0.000 0.318 34 S C 0.178 174.588 174.600 -0.316 0.000 1.109 34 S CA -0.598 57.424 58.200 -0.297 0.000 0.878 34 S CB 1.150 64.224 63.200 -0.211 0.000 1.307 34 S HN 0.074 nan 8.310 nan 0.000 0.592 35 D N 0.525 120.814 120.400 -0.186 0.000 2.224 35 D HA 0.073 4.715 4.640 0.004 0.000 0.205 35 D C 1.317 177.579 176.300 -0.063 0.000 0.965 35 D CA 1.186 55.112 54.000 -0.123 0.000 0.852 35 D CB -0.128 40.629 40.800 -0.071 0.000 0.947 35 D HN 0.568 nan 8.370 nan 0.000 0.494 36 K N -0.201 120.153 120.400 -0.076 0.000 2.348 36 K HA 0.186 4.508 4.320 0.004 0.000 0.194 36 K C 0.109 176.740 176.600 0.050 0.000 1.052 36 K CA 0.143 56.431 56.287 0.003 0.000 1.004 36 K CB 1.461 33.936 32.500 -0.042 0.000 0.873 36 K HN -0.069 nan 8.250 nan 0.000 0.523 37 V N 1.880 121.734 119.914 -0.101 0.000 2.513 37 V HA 0.335 4.457 4.120 0.004 0.000 0.299 37 V C -0.996 174.951 176.094 -0.245 0.000 1.035 37 V CA -0.839 61.412 62.300 -0.082 0.000 0.889 37 V CB 0.826 32.550 31.823 -0.165 0.000 0.988 37 V HN 0.015 nan 8.190 nan 0.000 0.440 38 Y N 1.132 121.379 120.300 -0.088 0.000 2.633 38 Y HA 0.745 5.297 4.550 0.004 0.000 0.339 38 Y C 0.341 176.193 175.900 -0.081 0.000 1.045 38 Y CA -0.952 57.114 58.100 -0.056 0.000 1.098 38 Y CB 2.309 40.810 38.460 0.068 0.000 1.296 38 Y HN 0.550 nan 8.280 nan 0.000 0.494 39 T N 1.304 115.910 114.554 0.085 0.000 2.916 39 T HA 0.613 4.966 4.350 0.004 0.000 0.298 39 T C -1.811 172.921 174.700 0.054 0.000 1.031 39 T CA -0.526 61.560 62.100 -0.023 0.000 0.993 39 T CB 0.341 69.142 68.868 -0.111 0.000 1.045 39 T HN 0.512 nan 8.240 nan 0.000 0.454 40 Y N 2.074 122.369 120.300 -0.008 0.000 2.562 40 Y HA 0.866 5.418 4.550 0.004 0.000 0.343 40 Y C -1.528 174.366 175.900 -0.010 0.000 1.025 40 Y CA -1.377 56.706 58.100 -0.029 0.000 1.082 40 Y CB 1.189 39.614 38.460 -0.058 0.000 1.264 40 Y HN 0.347 nan 8.280 nan 0.000 0.478 41 V N 2.745 122.742 119.914 0.138 0.000 2.483 41 V HA 0.538 4.660 4.120 0.004 0.000 0.297 41 V C -0.826 175.374 176.094 0.176 0.000 1.027 41 V CA -0.680 61.668 62.300 0.081 0.000 0.855 41 V CB 1.304 33.152 31.823 0.043 0.000 0.995 41 V HN 0.940 nan 8.190 nan 0.000 0.424 42 S N 5.405 121.229 115.700 0.206 0.000 2.478 42 S HA 0.802 5.274 4.470 0.004 0.000 0.312 42 S C -0.762 173.900 174.600 0.104 0.000 1.094 42 S CA -0.769 57.525 58.200 0.157 0.000 1.081 42 S CB 1.354 64.674 63.200 0.200 0.000 1.007 42 S HN 0.512 nan 8.310 nan 0.000 0.475 43 L N 2.718 123.981 121.223 0.066 0.000 2.305 43 L HA 0.780 5.122 4.340 0.004 0.000 0.281 43 L C 0.360 177.260 176.870 0.051 0.000 1.085 43 L CA -0.330 54.544 54.840 0.056 0.000 0.813 43 L CB 1.049 43.131 42.059 0.038 0.000 1.157 43 L HN 0.984 nan 8.230 nan 0.000 0.436 44 A N 2.754 125.607 122.820 0.055 0.000 2.606 44 A HA 0.650 4.972 4.320 0.004 0.000 0.293 44 A C -1.322 176.292 177.584 0.050 0.000 1.082 44 A CA -0.745 51.321 52.037 0.049 0.000 0.685 44 A CB 1.647 20.679 19.000 0.054 0.000 1.284 44 A HN 0.547 nan 8.150 nan 0.000 0.408 45 E N 0.975 121.202 120.200 0.046 0.000 2.174 45 E HA 0.498 4.851 4.350 0.004 0.000 0.282 45 E C -1.072 175.566 176.600 0.064 0.000 0.992 45 E CA -0.018 56.413 56.400 0.053 0.000 0.803 45 E CB 1.425 31.149 29.700 0.040 0.000 1.090 45 E HN 0.490 nan 8.360 nan 0.000 0.396 46 I N 2.833 123.460 120.570 0.095 0.000 2.418 46 I HA 0.088 4.260 4.170 0.004 0.000 0.287 46 I C 0.317 176.532 176.117 0.165 0.000 1.008 46 I CA -0.907 60.469 61.300 0.127 0.000 1.104 46 I CB 1.495 39.579 38.000 0.140 0.000 1.264 46 I HN 0.114 nan 8.210 nan 0.000 0.438 47 E N 5.042 125.312 120.200 0.118 0.000 2.606 47 E HA 0.060 4.413 4.350 0.004 0.000 0.248 47 E C 1.088 177.734 176.600 0.078 0.000 1.005 47 E CA 0.978 57.424 56.400 0.077 0.000 0.946 47 E CB 0.443 30.176 29.700 0.055 0.000 0.928 47 E HN 0.997 nan 8.360 nan 0.000 0.494 48 G N 3.040 111.812 108.800 -0.047 0.000 2.254 48 G HA2 -0.262 3.700 3.960 0.004 0.000 0.225 48 G HA3 -0.262 3.700 3.960 0.004 0.000 0.225 48 G C 0.459 175.015 174.900 -0.572 0.000 1.003 48 G CA 0.027 44.945 45.100 -0.303 0.000 0.622 48 G HN 0.529 nan 8.290 nan 0.000 0.507 49 W N 0.838 122.123 121.300 -0.025 0.000 2.725 49 W HA 0.531 5.193 4.660 0.002 0.000 0.336 49 W C 1.583 178.085 176.519 -0.029 0.000 1.012 49 W CA 0.661 57.986 57.345 -0.034 0.000 1.566 49 W CB 0.267 29.694 29.460 -0.055 0.000 1.068 49 W HN 1.199 nan 8.180 nan 0.000 0.546 50 G N 1.745 110.629 108.800 0.139 0.000 2.601 50 G HA2 -0.308 3.654 3.960 0.004 0.000 0.261 50 G HA3 -0.308 3.654 3.960 0.004 0.000 0.261 50 G C 0.140 175.095 174.900 0.092 0.000 1.289 50 G CA -0.305 44.846 45.100 0.086 0.000 0.920 50 G HN -0.104 nan 8.290 nan 0.000 0.571 51 M N 0.973 120.610 119.600 0.063 0.000 2.408 51 M HA 0.315 4.797 4.480 0.004 0.000 0.363 51 M C 0.681 177.016 176.300 0.058 0.000 1.636 51 M CA 0.699 56.032 55.300 0.054 0.000 1.029 51 M CB -0.804 31.820 32.600 0.040 0.000 2.068 51 M HN 1.441 nan 8.290 nan 0.000 0.466 52 V N 4.908 124.854 119.914 0.054 0.000 2.612 52 V HA 0.645 4.767 4.120 0.004 0.000 0.301 52 V C -2.624 173.512 176.094 0.070 0.000 1.059 52 V CA -1.808 60.512 62.300 0.033 0.000 0.886 52 V CB 1.896 33.700 31.823 -0.032 0.000 1.007 52 V HN 0.651 nan 8.190 nan 0.000 0.426 53 P HA 0.339 nan 4.420 nan 0.000 0.276 53 P C -0.278 177.172 177.300 0.251 0.000 1.243 53 P CA 0.350 63.530 63.100 0.133 0.000 0.768 53 P CB 1.404 33.163 31.700 0.098 0.000 0.856 54 S N 3.102 118.901 115.700 0.164 0.000 2.473 54 S HA 0.366 4.838 4.470 0.004 0.000 0.307 54 S C -0.044 174.506 174.600 -0.083 0.000 1.094 54 S CA -0.685 57.547 58.200 0.053 0.000 1.070 54 S CB 0.763 64.027 63.200 0.107 0.000 1.019 54 S HN 0.414 nan 8.310 nan 0.000 0.480 55 N N 1.206 119.777 118.700 -0.215 0.000 2.489 55 N HA 0.750 5.493 4.740 0.004 0.000 0.284 55 N C 0.057 175.315 175.510 -0.420 0.000 1.158 55 N CA -0.386 52.478 53.050 -0.310 0.000 0.965 55 N CB 1.716 40.129 38.487 -0.123 0.000 1.195 55 N HN 0.778 nan 8.380 nan 0.000 0.506 56 G N -0.399 107.816 108.800 -0.976 0.000 2.646 56 G HA2 0.598 4.560 3.960 0.004 0.000 0.291 56 G HA3 0.598 4.560 3.960 0.004 0.000 0.291 56 G C -1.221 173.213 174.900 -0.777 0.000 1.445 56 G CA -0.556 44.019 45.100 -0.874 0.000 0.814 56 G HN 0.305 nan 8.290 nan 0.000 0.495 57 M N 0.231 119.544 119.600 -0.479 0.000 2.662 57 M HA 0.592 5.074 4.480 0.004 0.000 0.310 57 M C -0.956 175.356 176.300 0.019 0.000 1.204 57 M CA -0.738 54.417 55.300 -0.240 0.000 0.891 57 M CB 2.613 34.962 32.600 -0.417 0.000 1.732 57 M HN 0.299 nan 8.290 nan 0.000 0.467 58 I N 1.440 122.070 120.570 0.101 0.000 2.498 58 I HA 0.575 4.747 4.170 0.004 0.000 0.290 58 I C -1.032 175.146 176.117 0.101 0.000 1.032 58 I CA -1.017 60.353 61.300 0.117 0.000 1.073 58 I CB 2.291 40.380 38.000 0.149 0.000 1.251 58 I HN 0.298 nan 8.210 nan 0.000 0.426 59 V N 6.724 126.667 119.914 0.049 0.000 2.588 59 V HA 0.542 4.665 4.120 0.004 0.000 0.304 59 V C -0.133 175.973 176.094 0.020 0.000 1.042 59 V CA -0.447 61.871 62.300 0.031 0.000 0.877 59 V CB 2.252 34.062 31.823 -0.021 0.000 0.996 59 V HN 0.497 nan 8.190 nan 0.000 0.425 60 I N 3.562 124.146 120.570 0.024 0.000 2.740 60 I HA 0.636 4.809 4.170 0.004 0.000 0.303 60 I C -0.612 175.483 176.117 -0.037 0.000 1.044 60 I CA -0.706 60.586 61.300 -0.013 0.000 1.064 60 I CB 2.410 40.395 38.000 -0.027 0.000 1.249 60 I HN 0.724 nan 8.210 nan 0.000 0.433 61 N N 2.634 121.299 118.700 -0.058 0.000 2.929 61 N HA 0.189 4.932 4.740 0.004 0.000 0.245 61 N C -1.183 174.280 175.510 -0.079 0.000 1.081 61 N CA -0.422 52.586 53.050 -0.071 0.000 1.048 61 N CB 0.658 39.113 38.487 -0.052 0.000 1.629 61 N HN 0.545 nan 8.380 nan 0.000 0.598 62 N N 3.350 121.975 118.700 -0.124 0.000 2.716 62 N HA -0.223 4.519 4.740 0.004 0.000 0.250 62 N C -0.703 174.783 175.510 -0.039 0.000 1.033 62 N CA 1.505 54.490 53.050 -0.108 0.000 0.727 62 N CB -1.316 37.160 38.487 -0.017 0.000 0.950 62 N HN 0.742 nan 8.380 nan 0.000 0.541 63 H N -3.801 115.262 119.070 -0.011 0.000 3.237 63 H HA -0.189 4.369 4.556 0.004 0.000 0.231 63 H C -0.157 175.164 175.328 -0.011 0.000 1.148 63 H CA 1.495 57.538 56.048 -0.009 0.000 1.155 63 H CB -1.371 28.390 29.762 -0.000 0.000 1.210 63 H HN 0.630 nan 8.280 nan 0.000 0.317 64 Q N -0.323 119.508 119.800 0.050 0.000 2.348 64 Q HA 0.816 5.158 4.340 0.004 0.000 0.271 64 Q C -0.263 175.746 176.000 0.014 0.000 1.067 64 Q CA -0.207 55.619 55.803 0.038 0.000 0.839 64 Q CB 2.893 31.651 28.738 0.033 0.000 1.354 64 Q HN 0.336 nan 8.270 nan 0.000 0.447 65 A N 0.732 123.566 122.820 0.023 0.000 2.401 65 A HA 0.878 5.201 4.320 0.004 0.000 0.310 65 A C -1.473 176.137 177.584 0.044 0.000 1.075 65 A CA -0.553 51.497 52.037 0.020 0.000 0.746 65 A CB 1.680 20.687 19.000 0.011 0.000 1.277 65 A HN 0.671 nan 8.150 nan 0.000 0.425 66 A N 1.074 123.917 122.820 0.038 0.000 2.318 66 A HA 0.655 4.977 4.320 0.004 0.000 0.317 66 A C -1.125 176.496 177.584 0.060 0.000 1.159 66 A CA -0.409 51.658 52.037 0.051 0.000 0.799 66 A CB 0.794 19.799 19.000 0.008 0.000 1.194 66 A HN 1.487 nan 8.150 nan 0.000 0.479 67 L N 3.551 124.843 121.223 0.115 0.000 2.287 67 L HA 0.596 4.939 4.340 0.004 0.000 0.287 67 L C -1.028 175.876 176.870 0.056 0.000 1.022 67 L CA -0.260 54.666 54.840 0.143 0.000 0.814 67 L CB 0.957 43.168 42.059 0.254 0.000 1.217 67 L HN 0.606 nan 8.230 nan 0.000 0.420 68 L N 5.416 126.614 121.223 -0.041 0.000 2.262 68 L HA 0.474 4.816 4.340 0.004 0.000 0.288 68 L C -0.749 176.072 176.870 -0.082 0.000 1.035 68 L CA -0.792 53.932 54.840 -0.192 0.000 0.820 68 L CB 0.824 42.653 42.059 -0.383 0.000 1.204 68 L HN 0.690 nan 8.230 nan 0.000 0.424 69 D N 0.516 120.906 120.400 -0.017 0.000 10.820 69 D HA -0.128 4.515 4.640 0.004 0.000 0.345 69 D C -0.224 176.364 176.300 0.480 0.000 3.128 69 D CA 1.181 55.335 54.000 0.256 0.000 2.682 69 D CB 0.152 41.078 40.800 0.209 0.000 1.197 69 D HN 0.769 nan 8.370 nan 0.000 0.939 70 T N -2.077 112.770 114.554 0.489 0.000 2.916 70 T HA 0.830 5.182 4.350 0.004 0.000 0.292 70 T C -2.811 172.042 174.700 0.254 0.000 1.064 70 T CA -1.836 60.463 62.100 0.331 0.000 1.011 70 T CB 2.427 71.400 68.868 0.176 0.000 1.152 70 T HN 0.066 nan 8.240 nan 0.000 0.510 71 P HA 0.179 nan 4.420 nan 0.000 0.274 71 P C 1.100 178.456 177.300 0.094 0.000 1.264 71 P CA -0.579 62.604 63.100 0.139 0.000 0.795 71 P CB 0.152 31.878 31.700 0.043 0.000 1.064 72 I N -2.427 118.188 120.570 0.074 0.000 3.176 72 I HA 0.047 4.219 4.170 0.004 0.000 0.275 72 I C 0.244 176.380 176.117 0.032 0.000 1.298 72 I CA 0.513 61.845 61.300 0.054 0.000 1.445 72 I CB -1.731 36.298 38.000 0.048 0.000 1.075 72 I HN 0.273 nan 8.210 nan 0.000 0.482 73 N N -1.859 116.850 118.700 0.014 0.000 2.708 73 N HA 0.227 4.970 4.740 0.004 0.000 0.257 73 N C -0.242 175.245 175.510 -0.038 0.000 1.373 73 N CA -0.616 52.432 53.050 -0.004 0.000 0.843 73 N CB 0.444 38.929 38.487 -0.004 0.000 1.503 73 N HN -0.170 nan 8.380 nan 0.000 0.504 74 D N 0.015 120.389 120.400 -0.043 0.000 2.158 74 D HA -0.112 4.531 4.640 0.004 0.000 0.197 74 D C 1.766 177.923 176.300 -0.238 0.000 0.995 74 D CA 2.297 56.234 54.000 -0.104 0.000 0.846 74 D CB -0.379 40.407 40.800 -0.022 0.000 0.941 74 D HN 0.665 nan 8.370 nan 0.000 0.456 75 A N 0.659 123.387 122.820 -0.154 0.000 1.841 75 A HA -0.285 4.038 4.320 0.004 0.000 0.216 75 A C 2.092 179.569 177.584 -0.178 0.000 1.199 75 A CA 1.737 53.677 52.037 -0.163 0.000 0.621 75 A CB -0.841 18.104 19.000 -0.091 0.000 0.835 75 A HN 0.212 nan 8.150 nan 0.000 0.445 76 Q N -0.991 118.734 119.800 -0.124 0.000 2.181 76 Q HA -0.145 4.198 4.340 0.004 0.000 0.205 76 Q C 2.185 178.089 176.000 -0.161 0.000 0.980 76 Q CA 1.887 57.621 55.803 -0.115 0.000 0.862 76 Q CB -0.416 28.283 28.738 -0.065 0.000 0.905 76 Q HN 0.734 nan 8.270 nan 0.000 0.429 77 T N 0.675 115.118 114.554 -0.185 0.000 2.701 77 T HA -0.188 4.165 4.350 0.004 0.000 0.263 77 T C 1.635 176.165 174.700 -0.283 0.000 1.040 77 T CA 1.331 63.318 62.100 -0.188 0.000 1.147 77 T CB -0.202 68.592 68.868 -0.123 0.000 0.865 77 T HN 0.384 nan 8.240 nan 0.000 0.426 78 E N 0.777 120.629 120.200 -0.580 0.000 2.058 78 E HA -0.174 4.179 4.350 0.004 0.000 0.194 78 E C 2.231 178.694 176.600 -0.228 0.000 0.997 78 E CA 1.226 57.224 56.400 -0.670 0.000 0.801 78 E CB -0.187 29.057 29.700 -0.759 0.000 0.746 78 E HN 0.479 nan 8.360 nan 0.000 0.450 79 M N 0.125 119.619 119.600 -0.176 0.000 2.065 79 M HA -0.204 4.279 4.480 0.004 0.000 0.259 79 M C 2.551 178.844 176.300 -0.013 0.000 1.071 79 M CA 1.176 56.432 55.300 -0.073 0.000 1.109 79 M CB -0.477 32.076 32.600 -0.079 0.000 1.313 79 M HN 0.224 nan 8.290 nan 0.000 0.408 80 L N 0.475 121.655 121.223 -0.071 0.000 2.043 80 L HA -0.145 4.197 4.340 0.004 0.000 0.212 80 L C 2.229 179.134 176.870 0.059 0.000 1.075 80 L CA 1.631 56.441 54.840 -0.050 0.000 0.752 80 L CB -0.605 41.310 42.059 -0.239 0.000 0.891 80 L HN 0.052 nan 8.230 nan 0.000 0.432 81 V N 0.180 120.114 119.914 0.033 0.000 2.343 81 V HA -0.263 3.859 4.120 0.004 0.000 0.247 81 V C 2.361 178.504 176.094 0.082 0.000 1.051 81 V CA 1.922 64.275 62.300 0.088 0.000 1.036 81 V CB -0.866 31.069 31.823 0.187 0.000 0.654 81 V HN 0.540 nan 8.190 nan 0.000 0.451 82 N N -1.187 117.560 118.700 0.078 0.000 2.188 82 N HA -0.198 4.544 4.740 0.004 0.000 0.184 82 N C 1.563 177.106 175.510 0.055 0.000 1.018 82 N CA 1.554 54.639 53.050 0.060 0.000 0.858 82 N CB -0.317 38.202 38.487 0.053 0.000 0.989 82 N HN 0.711 nan 8.380 nan 0.000 0.426 83 W N 2.374 123.648 121.300 -0.043 0.000 2.363 83 W HA -0.105 4.557 4.660 0.004 0.000 0.296 83 W C 1.907 178.395 176.519 -0.051 0.000 1.212 83 W CA 0.812 58.129 57.345 -0.046 0.000 1.260 83 W CB -0.344 29.076 29.460 -0.068 0.000 1.131 83 W HN -0.256 nan 8.180 nan 0.000 0.530 84 V N 0.971 120.803 119.914 -0.136 0.000 2.261 84 V HA -0.370 3.753 4.120 0.004 0.000 0.246 84 V C 2.558 178.477 176.094 -0.291 0.000 1.047 84 V CA 2.921 65.040 62.300 -0.302 0.000 1.015 84 V CB -1.711 30.070 31.823 -0.070 0.000 0.642 84 V HN 0.419 nan 8.190 nan 0.000 0.446 85 T N -2.358 112.112 114.554 -0.140 0.000 2.867 85 T HA -0.169 4.183 4.350 0.004 0.000 0.268 85 T C 1.471 176.121 174.700 -0.083 0.000 1.057 85 T CA 1.539 63.591 62.100 -0.079 0.000 1.136 85 T CB -0.349 68.496 68.868 -0.039 0.000 0.874 85 T HN 0.401 nan 8.240 nan 0.000 0.466 86 D N 0.995 121.301 120.400 -0.157 0.000 2.183 86 D HA 0.118 4.761 4.640 0.004 0.000 0.205 86 D C 2.328 178.550 176.300 -0.129 0.000 0.962 86 D CA 0.866 54.785 54.000 -0.133 0.000 0.849 86 D CB -0.162 40.569 40.800 -0.114 0.000 0.978 86 D HN 0.385 nan 8.370 nan 0.000 0.488 87 S N -0.573 114.830 115.700 -0.494 0.000 2.468 87 S HA 0.192 4.664 4.470 0.004 0.000 0.226 87 S C 1.882 176.134 174.600 -0.580 0.000 1.051 87 S CA 0.062 57.927 58.200 -0.559 0.000 0.943 87 S CB 0.578 63.139 63.200 -1.065 0.000 0.810 87 S HN 0.138 nan 8.310 nan 0.000 0.509 88 L N 0.134 120.971 121.223 -0.643 0.000 2.513 88 L HA 0.325 4.668 4.340 0.004 0.000 0.222 88 L C -0.210 176.474 176.870 -0.310 0.000 1.096 88 L CA 0.259 54.769 54.840 -0.550 0.000 0.857 88 L CB -0.447 41.276 42.059 -0.559 0.000 1.026 88 L HN 0.434 nan 8.230 nan 0.000 0.469 89 H N -0.896 118.056 119.070 -0.197 0.000 2.826 89 H HA -0.096 4.463 4.556 0.004 0.000 0.306 89 H C 0.111 175.451 175.328 0.020 0.000 1.235 89 H CA -0.088 55.919 56.048 -0.067 0.000 1.150 89 H CB -1.302 28.470 29.762 0.017 0.000 1.409 89 H HN 0.489 nan 8.280 nan 0.000 0.420 90 A N 1.163 124.015 122.820 0.053 0.000 2.414 90 A HA 0.548 4.871 4.320 0.004 0.000 0.306 90 A C -0.195 177.402 177.584 0.023 0.000 1.054 90 A CA -0.892 51.176 52.037 0.053 0.000 0.724 90 A CB 1.788 20.785 19.000 -0.006 0.000 1.267 90 A HN 0.266 nan 8.150 nan 0.000 0.418 91 K N 1.957 122.380 120.400 0.039 0.000 2.276 91 K HA 0.440 4.762 4.320 0.004 0.000 0.283 91 K C -0.957 175.663 176.600 0.035 0.000 1.044 91 K CA -0.297 56.007 56.287 0.028 0.000 0.944 91 K CB 0.784 33.300 32.500 0.027 0.000 1.012 91 K HN 0.411 nan 8.250 nan 0.000 0.472 92 V N 5.291 125.229 119.914 0.039 0.000 2.370 92 V HA 0.006 4.129 4.120 0.004 0.000 0.257 92 V C 1.221 177.355 176.094 0.066 0.000 1.064 92 V CA 0.205 62.541 62.300 0.060 0.000 0.975 92 V CB 0.389 32.258 31.823 0.076 0.000 1.067 92 V HN 1.031 nan 8.190 nan 0.000 0.485 93 T N -0.052 114.548 114.554 0.077 0.000 3.054 93 T HA 0.171 4.523 4.350 0.004 0.000 0.255 93 T C 0.569 175.355 174.700 0.143 0.000 1.035 93 T CA -0.033 62.120 62.100 0.089 0.000 0.941 93 T CB 0.284 69.196 68.868 0.073 0.000 1.026 93 T HN 0.519 nan 8.240 nan 0.000 0.533 94 T N 1.680 116.333 114.554 0.164 0.000 2.952 94 T HA 0.621 4.974 4.350 0.004 0.000 0.305 94 T C -2.009 172.865 174.700 0.291 0.000 1.064 94 T CA -0.616 61.624 62.100 0.233 0.000 1.008 94 T CB 2.004 70.961 68.868 0.148 0.000 1.078 94 T HN 0.289 nan 8.240 nan 0.000 0.459 95 F N 3.160 123.229 119.950 0.199 0.000 2.569 95 F HA 0.788 5.318 4.527 0.004 0.000 0.312 95 F C -1.911 174.027 175.800 0.230 0.000 1.109 95 F CA -1.068 57.034 58.000 0.170 0.000 0.919 95 F CB 1.094 40.170 39.000 0.126 0.000 1.211 95 F HN 0.490 nan 8.300 nan 0.000 0.446 96 I N 7.803 127.891 120.570 -0.803 0.000 2.500 96 I HA 0.361 4.533 4.170 0.004 0.000 0.286 96 I C -2.658 172.981 176.117 -0.796 0.000 1.063 96 I CA -1.835 59.163 61.300 -0.502 0.000 1.062 96 I CB 2.426 40.361 38.000 -0.108 0.000 1.223 96 I HN 0.345 nan 8.210 nan 0.000 0.435 97 P HA 0.165 nan 4.420 nan 0.000 0.292 97 P C -0.226 177.110 177.300 0.060 0.000 1.283 97 P CA -0.410 62.586 63.100 -0.174 0.000 0.835 97 P CB 1.861 33.662 31.700 0.169 0.000 1.017 98 N N 2.059 120.844 118.700 0.143 0.000 2.188 98 N HA -0.128 4.614 4.740 0.004 0.000 0.184 98 N C 0.377 176.077 175.510 0.317 0.000 1.018 98 N CA 1.319 54.516 53.050 0.245 0.000 0.858 98 N CB 0.106 38.761 38.487 0.281 0.000 0.989 98 N HN 0.671 nan 8.380 nan 0.000 0.426 99 H N -3.498 115.610 119.070 0.063 0.000 2.887 99 H HA 0.009 4.568 4.556 0.004 0.000 0.290 99 H C 0.477 175.849 175.328 0.074 0.000 1.429 99 H CA -0.644 55.431 56.048 0.046 0.000 1.137 99 H CB -0.751 28.973 29.762 -0.062 0.000 1.824 99 H HN 0.127 nan 8.280 nan 0.000 0.520 100 W N 0.933 122.207 121.300 -0.043 0.000 2.721 100 W HA 0.094 4.756 4.660 0.002 0.000 0.245 100 W C -0.557 175.974 176.519 0.019 0.000 1.276 100 W CA 0.140 57.468 57.345 -0.027 0.000 1.342 100 W CB -1.431 28.033 29.460 0.006 0.000 1.135 100 W HN 0.452 nan 8.180 nan 0.000 0.654 101 H N -0.308 118.357 119.070 -0.675 0.000 2.671 101 H HA 0.160 4.718 4.556 0.004 0.000 0.372 101 H C 1.930 177.109 175.328 -0.249 0.000 1.227 101 H CA 0.060 55.760 56.048 -0.581 0.000 1.426 101 H CB 1.065 30.498 29.762 -0.547 0.000 1.480 101 H HN -0.014 nan 8.280 nan 0.000 0.611 102 G N 0.727 109.512 108.800 -0.025 0.000 2.469 102 G HA2 -0.295 3.668 3.960 0.004 0.000 0.219 102 G HA3 -0.295 3.668 3.960 0.004 0.000 0.219 102 G C 0.895 175.810 174.900 0.026 0.000 1.150 102 G CA 1.102 46.208 45.100 0.009 0.000 0.763 102 G HN 0.850 nan 8.290 nan 0.000 0.561 103 D N -0.446 119.962 120.400 0.014 0.000 2.346 103 D HA 0.083 4.726 4.640 0.004 0.000 0.248 103 D C 1.313 177.640 176.300 0.046 0.000 1.173 103 D CA 0.117 54.146 54.000 0.049 0.000 0.878 103 D CB -0.348 40.498 40.800 0.077 0.000 0.919 103 D HN 0.346 nan 8.370 nan 0.000 0.513 104 C N -0.408 118.914 119.300 0.036 0.000 2.904 104 C HA 0.233 4.696 4.460 0.004 0.000 0.524 104 C C 1.786 176.951 174.990 0.292 0.000 1.313 104 C CA -0.341 58.735 59.018 0.098 0.000 2.614 104 C CB 0.009 27.684 27.740 -0.109 0.000 3.335 104 C HN 0.486 nan 8.230 nan 0.000 0.519 105 I N -0.218 120.478 120.570 0.211 0.000 3.947 105 I HA 0.438 4.610 4.170 0.004 0.000 0.327 105 I C 1.577 177.736 176.117 0.070 0.000 1.519 105 I CA 0.544 61.966 61.300 0.204 0.000 1.122 105 I CB -0.538 37.589 38.000 0.213 0.000 1.146 105 I HN 0.158 nan 8.210 nan 0.000 0.442 106 G N 1.881 110.726 108.800 0.075 0.000 2.507 106 G HA2 -0.193 3.769 3.960 0.004 0.000 0.221 106 G HA3 -0.193 3.769 3.960 0.004 0.000 0.221 106 G C 1.202 176.113 174.900 0.019 0.000 1.119 106 G CA 0.978 46.106 45.100 0.048 0.000 0.751 106 G HN 0.605 nan 8.290 nan 0.000 0.574 107 G N -0.458 108.339 108.800 -0.005 0.000 4.044 107 G HA2 0.354 4.316 3.960 0.004 0.000 0.297 107 G HA3 0.354 4.316 3.960 0.004 0.000 0.297 107 G C 0.978 175.835 174.900 -0.071 0.000 1.101 107 G CA -0.032 45.060 45.100 -0.014 0.000 0.884 107 G HN 0.273 nan 8.290 nan 0.000 0.538 108 L N 0.716 121.842 121.223 -0.163 0.000 2.217 108 L HA 0.245 4.588 4.340 0.004 0.000 0.211 108 L C 2.407 179.184 176.870 -0.154 0.000 1.107 108 L CA 2.162 56.820 54.840 -0.304 0.000 0.783 108 L CB -0.504 41.361 42.059 -0.324 0.000 0.919 108 L HN 0.150 nan 8.230 nan 0.000 0.442 109 G N -1.031 107.731 108.800 -0.062 0.000 2.446 109 G HA2 -0.403 3.560 3.960 0.004 0.000 0.217 109 G HA3 -0.403 3.560 3.960 0.004 0.000 0.217 109 G C 1.510 176.397 174.900 -0.022 0.000 1.168 109 G CA 1.132 46.213 45.100 -0.032 0.000 0.771 109 G HN 0.522 nan 8.290 nan 0.000 0.551 110 Y N 1.407 121.655 120.300 -0.086 0.000 2.014 110 Y HA -0.179 4.372 4.550 0.003 0.000 0.270 110 Y C 2.713 178.563 175.900 -0.082 0.000 1.145 110 Y CA 1.849 59.906 58.100 -0.072 0.000 1.106 110 Y CB -0.738 37.681 38.460 -0.068 0.000 0.968 110 Y HN 0.114 nan 8.280 nan 0.000 0.484 111 L N 0.128 121.212 121.223 -0.233 0.000 2.085 111 L HA -0.397 3.946 4.340 0.004 0.000 0.218 111 L C 2.630 179.333 176.870 -0.278 0.000 1.080 111 L CA 2.123 56.785 54.840 -0.298 0.000 0.776 111 L CB -0.824 41.108 42.059 -0.212 0.000 0.891 111 L HN 0.429 nan 8.230 nan 0.000 0.437 112 Q N -0.858 118.816 119.800 -0.211 0.000 2.079 112 Q HA -0.158 4.185 4.340 0.004 0.000 0.200 112 Q C 2.363 178.262 176.000 -0.168 0.000 0.974 112 Q CA 0.983 56.693 55.803 -0.156 0.000 0.840 112 Q CB -0.018 28.650 28.738 -0.117 0.000 0.898 112 Q HN 0.344 nan 8.270 nan 0.000 0.430 113 R N 0.886 121.265 120.500 -0.201 0.000 2.170 113 R HA -0.113 4.229 4.340 0.004 0.000 0.242 113 R C 0.951 177.123 176.300 -0.214 0.000 1.145 113 R CA 1.177 57.167 56.100 -0.183 0.000 0.984 113 R CB -0.133 30.059 30.300 -0.180 0.000 0.869 113 R HN 0.226 nan 8.270 nan 0.000 0.455 114 K N -0.176 120.041 120.400 -0.305 0.000 2.493 114 K HA 0.143 4.466 4.320 0.004 0.000 0.207 114 K C 0.188 176.699 176.600 -0.148 0.000 1.033 114 K CA 0.339 56.476 56.287 -0.250 0.000 1.161 114 K CB 0.744 33.025 32.500 -0.365 0.000 0.873 114 K HN 0.223 nan 8.250 nan 0.000 0.491 115 G N 1.640 110.369 108.800 -0.118 0.000 2.372 115 G HA2 -0.233 3.729 3.960 0.004 0.000 0.297 115 G HA3 -0.233 3.729 3.960 0.004 0.000 0.297 115 G C -0.184 174.695 174.900 -0.037 0.000 1.005 115 G CA -0.130 44.931 45.100 -0.066 0.000 1.173 115 G HN 0.170 nan 8.290 nan 0.000 0.511 116 V N 2.170 122.061 119.914 -0.039 0.000 2.394 116 V HA 0.289 4.412 4.120 0.004 0.000 0.282 116 V C 0.672 176.803 176.094 0.062 0.000 1.031 116 V CA -0.867 61.446 62.300 0.022 0.000 0.881 116 V CB 1.749 33.584 31.823 0.020 0.000 0.982 116 V HN 0.552 nan 8.190 nan 0.000 0.451 117 Q N 3.120 122.993 119.800 0.123 0.000 2.274 117 Q HA 0.194 4.537 4.340 0.004 0.000 0.280 117 Q C 0.170 176.279 176.000 0.181 0.000 1.047 117 Q CA 0.170 56.057 55.803 0.140 0.000 0.907 117 Q CB 1.194 30.099 28.738 0.278 0.000 1.171 117 Q HN 0.877 nan 8.270 nan 0.000 0.381 118 S N 2.486 118.196 115.700 0.017 0.000 2.472 118 S HA 0.727 5.199 4.470 0.004 0.000 0.303 118 S C -0.998 173.530 174.600 -0.119 0.000 1.099 118 S CA -0.724 57.565 58.200 0.148 0.000 1.077 118 S CB 0.927 64.240 63.200 0.189 0.000 1.031 118 S HN 0.403 nan 8.310 nan 0.000 0.487 119 Y N 0.325 120.778 120.300 0.254 0.000 2.442 119 Y HA 0.807 5.360 4.550 0.005 0.000 0.344 119 Y C 0.249 176.277 175.900 0.214 0.000 0.976 119 Y CA -0.598 57.654 58.100 0.254 0.000 1.040 119 Y CB 2.244 40.844 38.460 0.233 0.000 1.228 119 Y HN 1.191 nan 8.280 nan 0.000 0.451 120 A N 1.825 124.825 122.820 0.301 0.000 2.586 120 A HA 0.499 4.822 4.320 0.004 0.000 0.290 120 A C -1.546 175.769 177.584 -0.448 0.000 1.086 120 A CA -1.023 51.071 52.037 0.094 0.000 0.665 120 A CB 1.190 20.224 19.000 0.056 0.000 1.279 120 A HN 0.664 nan 8.150 nan 0.000 0.423 121 N N 0.189 118.459 118.700 -0.717 0.000 2.483 121 N HA 0.102 4.844 4.740 0.004 0.000 0.264 121 N C 0.885 176.057 175.510 -0.562 0.000 1.197 121 N CA 0.340 52.721 53.050 -1.115 0.000 0.927 121 N CB 1.312 39.421 38.487 -0.630 0.000 1.065 121 N HN 0.680 nan 8.380 nan 0.000 0.461 122 Q N 4.057 123.555 119.800 -0.503 0.000 2.173 122 Q HA -0.218 4.125 4.340 0.004 0.000 0.208 122 Q C 1.439 177.306 176.000 -0.222 0.000 0.989 122 Q CA 2.178 57.822 55.803 -0.265 0.000 0.872 122 Q CB -0.180 28.444 28.738 -0.190 0.000 0.909 122 Q HN 0.873 nan 8.270 nan 0.000 0.420 123 M N -1.174 118.262 119.600 -0.273 0.000 2.159 123 M HA -0.147 4.335 4.480 0.004 0.000 0.263 123 M C 1.968 178.172 176.300 -0.159 0.000 1.063 123 M CA 1.853 57.021 55.300 -0.220 0.000 1.110 123 M CB -0.412 32.025 32.600 -0.272 0.000 1.374 123 M HN 0.131 nan 8.290 nan 0.000 0.411 124 T N 1.248 115.726 114.554 -0.127 0.000 2.788 124 T HA -0.066 4.286 4.350 0.004 0.000 0.268 124 T C 1.780 176.464 174.700 -0.028 0.000 1.044 124 T CA 1.175 63.271 62.100 -0.007 0.000 1.139 124 T CB -0.306 68.588 68.868 0.043 0.000 0.867 124 T HN 0.318 nan 8.240 nan 0.000 0.454 125 I N 1.391 121.918 120.570 -0.071 0.000 2.127 125 I HA -0.199 3.974 4.170 0.004 0.000 0.241 125 I C 2.343 178.413 176.117 -0.079 0.000 1.075 125 I CA 1.331 62.593 61.300 -0.063 0.000 1.334 125 I CB -0.374 37.578 38.000 -0.081 0.000 1.040 125 I HN 0.171 nan 8.210 nan 0.000 0.405 126 D N 0.742 121.078 120.400 -0.107 0.000 2.144 126 D HA -0.123 4.520 4.640 0.004 0.000 0.199 126 D C 2.370 178.579 176.300 -0.152 0.000 0.984 126 D CA 1.182 55.111 54.000 -0.117 0.000 0.834 126 D CB -0.178 40.549 40.800 -0.122 0.000 0.955 126 D HN 0.328 nan 8.370 nan 0.000 0.465 127 L N 0.713 121.814 121.223 -0.204 0.000 2.056 127 L HA -0.120 4.222 4.340 0.004 0.000 0.207 127 L C 2.570 179.297 176.870 -0.238 0.000 1.078 127 L CA 1.088 55.724 54.840 -0.341 0.000 0.749 127 L CB -0.386 41.307 42.059 -0.610 0.000 0.901 127 L HN -0.027 nan 8.230 nan 0.000 0.433 128 A N -0.072 122.692 122.820 -0.093 0.000 1.969 128 A HA -0.219 4.103 4.320 0.004 0.000 0.218 128 A C 2.373 179.938 177.584 -0.031 0.000 1.169 128 A CA 1.667 53.701 52.037 -0.005 0.000 0.635 128 A CB -0.357 18.677 19.000 0.057 0.000 0.810 128 A HN 0.320 nan 8.150 nan 0.000 0.445 129 K N 0.561 120.928 120.400 -0.055 0.000 2.026 129 K HA -0.216 4.106 4.320 0.004 0.000 0.208 129 K C 1.908 178.474 176.600 -0.057 0.000 1.048 129 K CA 1.802 58.058 56.287 -0.052 0.000 0.929 129 K CB -0.235 32.230 32.500 -0.059 0.000 0.713 129 K HN 0.729 nan 8.250 nan 0.000 0.439 130 E N 0.007 120.157 120.200 -0.082 0.000 2.427 130 E HA -0.122 4.231 4.350 0.004 0.000 0.196 130 E C 0.672 177.229 176.600 -0.072 0.000 1.028 130 E CA 0.760 57.112 56.400 -0.080 0.000 0.864 130 E CB 0.147 29.786 29.700 -0.102 0.000 0.813 130 E HN 0.223 nan 8.360 nan 0.000 0.514 131 K N 0.418 120.776 120.400 -0.070 0.000 2.440 131 K HA 0.176 4.499 4.320 0.004 0.000 0.206 131 K C 0.541 177.145 176.600 0.006 0.000 1.025 131 K CA 0.274 56.540 56.287 -0.034 0.000 1.135 131 K CB 1.006 33.479 32.500 -0.046 0.000 0.856 131 K HN 0.248 nan 8.250 nan 0.000 0.502 132 G N 2.150 110.948 108.800 -0.004 0.000 2.283 132 G HA2 -0.276 3.686 3.960 0.004 0.000 0.280 132 G HA3 -0.276 3.686 3.960 0.004 0.000 0.280 132 G C -0.072 174.842 174.900 0.023 0.000 1.029 132 G CA 0.279 45.383 45.100 0.006 0.000 0.840 132 G HN 0.214 nan 8.290 nan 0.000 0.505 133 L N 0.796 122.039 121.223 0.033 0.000 2.334 133 L HA 0.501 4.843 4.340 0.004 0.000 0.275 133 L C -1.323 175.566 176.870 0.032 0.000 1.036 133 L CA -2.508 52.365 54.840 0.055 0.000 0.807 133 L CB 1.342 43.465 42.059 0.107 0.000 1.231 133 L HN -0.055 nan 8.230 nan 0.000 0.438 134 P HA 0.005 nan 4.420 nan 0.000 0.265 134 P C -0.866 176.439 177.300 0.009 0.000 1.187 134 P CA -0.036 63.064 63.100 0.000 0.000 0.766 134 P CB 0.855 32.545 31.700 -0.017 0.000 0.820 135 V N 4.909 124.816 119.914 -0.011 0.000 2.483 135 V HA 0.335 4.458 4.120 0.004 0.000 0.295 135 V C -2.016 174.064 176.094 -0.024 0.000 1.035 135 V CA -2.022 60.271 62.300 -0.012 0.000 0.896 135 V CB 1.244 33.046 31.823 -0.034 0.000 0.986 135 V HN 0.522 nan 8.190 nan 0.000 0.447 136 P HA 0.207 nan 4.420 nan 0.000 0.274 136 P C 0.460 177.683 177.300 -0.129 0.000 1.237 136 P CA -0.425 62.672 63.100 -0.005 0.000 0.793 136 P CB 0.562 32.309 31.700 0.079 0.000 0.977 137 E N 0.550 120.588 120.200 -0.269 0.000 2.474 137 E HA -0.004 4.349 4.350 0.004 0.000 0.195 137 E C -0.319 175.790 176.600 -0.819 0.000 1.039 137 E CA 0.526 56.609 56.400 -0.529 0.000 0.881 137 E CB -0.097 29.224 29.700 -0.631 0.000 0.970 137 E HN 0.526 nan 8.360 nan 0.000 0.486 138 H N 0.211 119.189 119.070 -0.152 0.000 3.181 138 H HA 0.399 4.958 4.556 0.005 0.000 0.331 138 H C -0.356 174.984 175.328 0.020 0.000 0.988 138 H CA -0.525 55.471 56.048 -0.087 0.000 1.449 138 H CB 1.624 31.283 29.762 -0.172 0.000 1.749 138 H HN 0.132 nan 8.280 nan 0.000 0.501 139 G N 2.047 110.913 108.800 0.109 0.000 2.434 139 G HA2 0.556 4.518 3.960 0.004 0.000 0.330 139 G HA3 0.556 4.518 3.960 0.004 0.000 0.330 139 G C -0.783 174.192 174.900 0.125 0.000 1.155 139 G CA -0.573 44.538 45.100 0.019 0.000 0.917 139 G HN 0.383 nan 8.290 nan 0.000 0.493 140 F N -1.371 118.624 119.950 0.074 0.000 2.611 140 F HA 0.733 5.263 4.527 0.005 0.000 0.324 140 F C 0.885 176.704 175.800 0.033 0.000 1.061 140 F CA -0.583 57.454 58.000 0.062 0.000 0.954 140 F CB 1.751 40.792 39.000 0.069 0.000 1.301 140 F HN 0.509 nan 8.300 nan 0.000 0.482 141 T N -4.614 110.106 114.554 0.277 0.000 2.978 141 T HA 0.198 4.551 4.350 0.004 0.000 0.248 141 T C 0.495 175.388 174.700 0.321 0.000 1.018 141 T CA 0.782 62.965 62.100 0.138 0.000 1.026 141 T CB 0.049 68.967 68.868 0.083 0.000 1.032 141 T HN 0.683 nan 8.240 nan 0.000 0.485 142 D N 1.271 121.922 120.400 0.419 0.000 3.208 142 D HA 0.212 4.854 4.640 0.004 0.000 0.281 142 D C 0.420 176.908 176.300 0.313 0.000 1.328 142 D CA 0.796 55.023 54.000 0.378 0.000 1.102 142 D CB 1.665 42.604 40.800 0.232 0.000 1.267 142 D HN 0.522 nan 8.370 nan 0.000 0.405 143 S N 0.138 115.880 115.700 0.070 0.000 2.588 143 S HA 0.643 5.116 4.470 0.004 0.000 0.275 143 S C -1.472 172.820 174.600 -0.512 0.000 1.130 143 S CA -0.818 57.161 58.200 -0.367 0.000 0.855 143 S CB 2.729 65.722 63.200 -0.345 0.000 1.116 143 S HN 0.093 nan 8.310 nan 0.000 0.472 144 L N 1.193 121.944 121.223 -0.785 0.000 2.505 144 L HA 0.691 5.034 4.340 0.004 0.000 0.266 144 L C -1.085 175.528 176.870 -0.428 0.000 0.954 144 L CA 0.054 54.578 54.840 -0.527 0.000 0.852 144 L CB 1.936 43.655 42.059 -0.566 0.000 1.282 144 L HN 0.901 nan 8.230 nan 0.000 0.403 145 T N 4.726 119.115 114.554 -0.275 0.000 2.801 145 T HA 0.580 4.933 4.350 0.004 0.000 0.306 145 T C -0.427 174.141 174.700 -0.220 0.000 1.020 145 T CA -0.286 61.683 62.100 -0.218 0.000 0.948 145 T CB 0.883 69.667 68.868 -0.140 0.000 0.962 145 T HN 0.368 nan 8.240 nan 0.000 0.465 146 V N 3.232 122.988 119.914 -0.263 0.000 2.394 146 V HA 0.462 4.584 4.120 0.004 0.000 0.282 146 V C 0.490 176.453 176.094 -0.218 0.000 1.031 146 V CA -0.704 61.395 62.300 -0.334 0.000 0.881 146 V CB 1.742 33.264 31.823 -0.502 0.000 0.982 146 V HN 0.833 nan 8.190 nan 0.000 0.451 147 S N 4.802 120.395 115.700 -0.179 0.000 2.410 147 S HA 0.452 4.924 4.470 0.004 0.000 0.304 147 S C -0.548 173.997 174.600 -0.091 0.000 1.095 147 S CA -0.548 57.584 58.200 -0.113 0.000 1.089 147 S CB 0.406 63.558 63.200 -0.081 0.000 0.968 147 S HN 0.574 nan 8.310 nan 0.000 0.480 148 L N 5.872 127.048 121.223 -0.078 0.000 2.356 148 L HA 0.372 4.714 4.340 0.004 0.000 0.282 148 L C 0.311 177.159 176.870 -0.038 0.000 1.132 148 L CA 0.419 55.229 54.840 -0.050 0.000 0.923 148 L CB -0.341 41.689 42.059 -0.048 0.000 1.278 148 L HN 0.858 nan 8.230 nan 0.000 0.436 149 D N 3.889 124.273 120.400 -0.026 0.000 2.706 149 D HA -0.194 4.449 4.640 0.004 0.000 0.230 149 D C 1.141 177.425 176.300 -0.025 0.000 1.184 149 D CA 1.670 55.660 54.000 -0.018 0.000 0.628 149 D CB -0.799 39.998 40.800 -0.005 0.000 1.019 149 D HN 1.073 nan 8.370 nan 0.000 0.415 150 G N -0.392 108.388 108.800 -0.034 0.000 2.561 150 G HA2 -0.307 3.655 3.960 0.004 0.000 0.203 150 G HA3 -0.307 3.655 3.960 0.004 0.000 0.203 150 G C 0.490 175.363 174.900 -0.045 0.000 1.101 150 G CA 0.045 45.124 45.100 -0.035 0.000 0.711 150 G HN 0.578 nan 8.290 nan 0.000 0.511 151 M N 4.711 124.280 119.600 -0.052 0.000 2.184 151 M HA 0.401 4.883 4.480 0.004 0.000 0.351 151 M C -1.971 174.284 176.300 -0.075 0.000 1.395 151 M CA -1.629 53.633 55.300 -0.063 0.000 1.117 151 M CB 0.938 33.499 32.600 -0.065 0.000 1.708 151 M HN 0.212 nan 8.290 nan 0.000 0.468 152 P HA 0.174 nan 4.420 nan 0.000 0.275 152 P C -1.555 175.686 177.300 -0.098 0.000 1.228 152 P CA -0.057 62.992 63.100 -0.085 0.000 0.786 152 P CB 0.689 32.350 31.700 -0.065 0.000 0.927 153 L N 2.816 123.976 121.223 -0.105 0.000 2.457 153 L HA 0.343 4.685 4.340 0.004 0.000 0.266 153 L C 0.266 177.077 176.870 -0.098 0.000 0.979 153 L CA -0.419 54.364 54.840 -0.096 0.000 0.857 153 L CB 1.803 43.797 42.059 -0.109 0.000 1.213 153 L HN 0.290 nan 8.230 nan 0.000 0.418 154 Q N 2.742 122.532 119.800 -0.015 0.000 2.331 154 Q HA 0.392 4.735 4.340 0.004 0.000 0.257 154 Q C -0.948 175.017 176.000 -0.058 0.000 0.957 154 Q CA -0.484 55.290 55.803 -0.048 0.000 0.923 154 Q CB 2.041 30.913 28.738 0.223 0.000 1.212 154 Q HN 0.582 nan 8.270 nan 0.000 0.443 155 C N 3.460 122.546 119.300 -0.356 0.000 2.319 155 C HA 0.603 5.065 4.460 0.004 0.000 0.335 155 C C -0.658 174.028 174.990 -0.507 0.000 1.274 155 C CA -0.818 58.026 59.018 -0.289 0.000 1.806 155 C CB -0.690 26.807 27.740 -0.405 0.000 2.329 155 C HN 0.687 nan 8.230 nan 0.000 0.524 156 Y N 0.461 120.795 120.300 0.056 0.000 2.512 156 Y HA 0.491 5.044 4.550 0.004 0.000 0.348 156 Y C -0.481 175.613 175.900 0.323 0.000 0.990 156 Y CA -0.919 57.273 58.100 0.153 0.000 1.033 156 Y CB 1.165 39.727 38.460 0.170 0.000 1.259 156 Y HN 0.650 nan 8.280 nan 0.000 0.461 157 Y N 3.419 123.965 120.300 0.410 0.000 2.388 157 Y HA 0.497 5.050 4.550 0.004 0.000 0.328 157 Y C -0.706 175.324 175.900 0.216 0.000 0.963 157 Y CA -1.146 57.134 58.100 0.300 0.000 1.240 157 Y CB 0.577 39.215 38.460 0.297 0.000 1.118 157 Y HN 0.695 nan 8.280 nan 0.000 0.484 158 L N 5.759 126.813 121.223 -0.282 0.000 2.728 158 L HA 0.568 4.910 4.340 0.004 0.000 0.238 158 L C 0.750 177.370 176.870 -0.417 0.000 1.143 158 L CA 0.339 55.031 54.840 -0.248 0.000 0.937 158 L CB -0.154 41.853 42.059 -0.087 0.000 1.225 158 L HN 0.889 nan 8.230 nan 0.000 0.507 159 G N -0.788 107.467 108.800 -0.907 0.000 2.340 159 G HA2 0.174 4.137 3.960 0.004 0.000 0.527 159 G HA3 0.174 4.137 3.960 0.004 0.000 0.527 159 G C -0.429 174.226 174.900 -0.409 0.000 1.381 159 G CA -0.637 44.092 45.100 -0.619 0.000 1.001 159 G HN 0.119 nan 8.290 nan 0.000 0.626 160 G N -1.161 107.573 108.800 -0.109 0.000 2.616 160 G HA2 0.787 4.749 3.960 0.004 0.000 0.268 160 G HA3 0.787 4.749 3.960 0.004 0.000 0.268 160 G C 0.827 175.616 174.900 -0.185 0.000 1.213 160 G CA 0.932 46.006 45.100 -0.044 0.000 0.926 160 G HN 2.028 nan 8.290 nan 0.000 0.523 161 G N -1.347 107.223 108.800 -0.382 0.000 3.403 161 G HA2 0.112 4.074 3.960 0.004 0.000 0.156 161 G HA3 0.112 4.074 3.960 0.004 0.000 0.156 161 G C 0.909 175.034 174.900 -1.292 0.000 1.210 161 G CA 0.889 45.423 45.100 -0.944 0.000 1.452 161 G HN 0.765 nan 8.290 nan 0.000 0.720 162 H N 1.349 119.445 119.070 -1.624 0.000 2.387 162 H HA 0.469 5.027 4.556 0.004 0.000 0.299 162 H C 0.906 175.864 175.328 -0.617 0.000 1.099 162 H CA 2.381 57.723 56.048 -1.177 0.000 1.315 162 H CB -0.137 29.144 29.762 -0.802 0.000 1.380 162 H HN 0.642 nan 8.280 nan 0.000 0.513 163 A N -1.403 120.981 122.820 -0.727 0.000 2.527 163 A HA 0.431 4.754 4.320 0.004 0.000 0.293 163 A C 1.296 178.753 177.584 -0.211 0.000 1.117 163 A CA -0.080 51.662 52.037 -0.491 0.000 0.723 163 A CB 0.542 19.203 19.000 -0.564 0.000 1.313 163 A HN 0.433 nan 8.150 nan 0.000 0.411 164 T N -1.957 112.575 114.554 -0.037 0.000 2.951 164 T HA -0.086 4.267 4.350 0.004 0.000 0.268 164 T C 0.723 175.490 174.700 0.112 0.000 1.073 164 T CA 1.758 63.882 62.100 0.040 0.000 1.134 164 T CB -0.298 68.594 68.868 0.040 0.000 0.884 164 T HN 0.696 nan 8.240 nan 0.000 0.479 165 D N 1.815 122.265 120.400 0.083 0.000 2.360 165 D HA -0.029 4.613 4.640 0.004 0.000 0.210 165 D C 0.465 176.847 176.300 0.137 0.000 1.047 165 D CA -0.468 53.550 54.000 0.030 0.000 0.854 165 D CB -1.081 39.743 40.800 0.041 0.000 0.936 165 D HN 0.771 nan 8.370 nan 0.000 0.514 166 N N 1.456 120.229 118.700 0.121 0.000 2.356 166 N HA 0.044 4.787 4.740 0.004 0.000 0.252 166 N C 0.580 176.234 175.510 0.240 0.000 1.241 166 N CA -0.103 52.999 53.050 0.087 0.000 0.861 166 N CB 0.734 39.115 38.487 -0.177 0.000 1.075 166 N HN 0.313 nan 8.380 nan 0.000 0.461 167 I N -1.656 119.053 120.570 0.232 0.000 3.436 167 I HA 0.749 4.921 4.170 0.004 0.000 0.300 167 I C -0.499 175.717 176.117 0.166 0.000 1.131 167 I CA -1.382 60.098 61.300 0.301 0.000 1.001 167 I CB 1.763 40.026 38.000 0.439 0.000 1.305 167 I HN 0.445 nan 8.210 nan 0.000 0.494 168 V N -0.088 119.945 119.914 0.199 0.000 3.007 168 V HA 0.752 4.875 4.120 0.004 0.000 0.311 168 V C -0.869 175.348 176.094 0.206 0.000 1.120 168 V CA -0.674 61.688 62.300 0.103 0.000 0.980 168 V CB 1.513 33.330 31.823 -0.011 0.000 1.033 168 V HN 0.627 nan 8.190 nan 0.000 0.429 169 V N 3.406 123.446 119.914 0.209 0.000 2.448 169 V HA 0.481 4.604 4.120 0.004 0.000 0.295 169 V C -0.616 175.632 176.094 0.256 0.000 1.025 169 V CA -0.319 62.125 62.300 0.240 0.000 0.859 169 V CB 1.681 33.640 31.823 0.227 0.000 0.988 169 V HN 1.062 nan 8.190 nan 0.000 0.431 170 W N 6.429 127.767 121.300 0.064 0.000 2.573 170 W HA 0.683 5.345 4.660 0.004 0.000 0.326 170 W C -1.794 174.769 176.519 0.073 0.000 1.049 170 W CA -1.077 56.279 57.345 0.020 0.000 1.220 170 W CB 1.753 31.313 29.460 0.167 0.000 1.373 170 W HN 0.439 nan 8.180 nan 0.000 0.507 171 L N 8.286 129.191 121.223 -0.531 0.000 2.313 171 L HA 0.248 4.591 4.340 0.004 0.000 0.273 171 L C -1.703 174.517 176.870 -1.082 0.000 1.028 171 L CA -1.815 52.671 54.840 -0.590 0.000 0.871 171 L CB 1.427 43.273 42.059 -0.355 0.000 1.242 171 L HN 0.245 nan 8.230 nan 0.000 0.434 172 P HA -0.162 nan 4.420 nan 0.000 0.218 172 P C 1.337 178.434 177.300 -0.338 0.000 1.146 172 P CA 1.199 63.955 63.100 -0.575 0.000 0.813 172 P CB 0.177 31.782 31.700 -0.158 0.000 0.778 173 T N -5.317 109.064 114.554 -0.287 0.000 3.122 173 T HA 0.176 4.529 4.350 0.004 0.000 0.250 173 T C 1.018 175.614 174.700 -0.173 0.000 1.067 173 T CA 0.185 62.180 62.100 -0.174 0.000 0.966 173 T CB -0.175 68.617 68.868 -0.126 0.000 1.002 173 T HN -0.009 nan 8.240 nan 0.000 0.542 174 E N 0.767 120.813 120.200 -0.257 0.000 2.665 174 E HA 0.162 4.514 4.350 0.004 0.000 0.225 174 E C 0.041 176.536 176.600 -0.175 0.000 0.922 174 E CA -0.205 56.085 56.400 -0.184 0.000 1.242 174 E CB 0.239 29.827 29.700 -0.187 0.000 1.197 174 E HN 0.351 nan 8.360 nan 0.000 0.581 175 N N 1.104 119.578 118.700 -0.377 0.000 2.708 175 N HA -0.199 4.544 4.740 0.004 0.000 0.249 175 N C -0.365 175.128 175.510 -0.029 0.000 1.097 175 N CA 0.858 53.752 53.050 -0.261 0.000 0.710 175 N CB -1.326 37.233 38.487 0.119 0.000 1.032 175 N HN 0.320 nan 8.380 nan 0.000 0.551 176 I N 0.922 121.367 120.570 -0.207 0.000 2.377 176 I HA 0.316 4.488 4.170 0.004 0.000 0.293 176 I C 0.073 176.286 176.117 0.160 0.000 0.987 176 I CA -0.838 60.498 61.300 0.061 0.000 1.185 176 I CB 1.710 39.697 38.000 -0.023 0.000 1.341 176 I HN -0.091 nan 8.210 nan 0.000 0.455 177 L N 7.485 128.882 121.223 0.290 0.000 2.333 177 L HA 0.493 4.836 4.340 0.004 0.000 0.280 177 L C -1.272 175.708 176.870 0.183 0.000 1.004 177 L CA -0.246 54.735 54.840 0.235 0.000 0.820 177 L CB 1.355 43.448 42.059 0.057 0.000 1.247 177 L HN 0.371 nan 8.230 nan 0.000 0.416 178 F N 4.502 124.454 119.950 0.004 0.000 2.334 178 F HA 0.581 5.110 4.527 0.004 0.000 0.367 178 F C 0.970 176.761 175.800 -0.015 0.000 1.115 178 F CA -0.721 57.273 58.000 -0.010 0.000 1.116 178 F CB 1.362 40.354 39.000 -0.014 0.000 1.230 178 F HN 0.587 nan 8.300 nan 0.000 0.484 179 G N 3.204 111.740 108.800 -0.439 0.000 2.683 179 G HA2 0.373 4.336 3.960 0.004 0.000 0.213 179 G HA3 0.373 4.336 3.960 0.004 0.000 0.213 179 G C 0.860 175.427 174.900 -0.554 0.000 1.142 179 G CA 0.426 45.292 45.100 -0.391 0.000 0.793 179 G HN 1.298 nan 8.290 nan 0.000 0.534 180 G N -0.815 107.373 108.800 -1.021 0.000 2.598 180 G HA2 -0.300 3.663 3.960 0.004 0.000 0.244 180 G HA3 -0.300 3.663 3.960 0.004 0.000 0.244 180 G C 0.888 175.569 174.900 -0.364 0.000 1.302 180 G CA 0.063 44.730 45.100 -0.722 0.000 0.903 180 G HN 0.607 nan 8.290 nan 0.000 0.575 181 C N 1.087 120.217 119.300 -0.284 0.000 2.576 181 C HA 0.224 4.687 4.460 0.004 0.000 0.267 181 C C 2.841 177.709 174.990 -0.203 0.000 1.364 181 C CA 1.478 60.309 59.018 -0.310 0.000 1.723 181 C CB -1.975 25.386 27.740 -0.632 0.000 1.778 181 C HN 0.652 nan 8.230 nan 0.000 0.572 182 M N -0.779 118.726 119.600 -0.160 0.000 2.492 182 M HA 0.149 4.632 4.480 0.004 0.000 0.262 182 M C 0.162 176.627 176.300 0.276 0.000 1.090 182 M CA 1.706 57.000 55.300 -0.011 0.000 1.110 182 M CB -0.165 32.360 32.600 -0.125 0.000 1.407 182 M HN 0.131 nan 8.290 nan 0.000 0.470 183 L N 2.143 123.418 121.223 0.086 0.000 2.287 183 L HA 0.518 4.861 4.340 0.004 0.000 0.287 183 L C -0.465 176.453 176.870 0.079 0.000 1.022 183 L CA -0.828 54.068 54.840 0.093 0.000 0.814 183 L CB 1.397 43.469 42.059 0.021 0.000 1.217 183 L HN 0.008 nan 8.230 nan 0.000 0.420 184 K N 2.068 122.529 120.400 0.102 0.000 2.090 184 K HA 0.247 4.569 4.320 0.004 0.000 0.249 184 K C -0.403 176.276 176.600 0.131 0.000 0.995 184 K CA -0.535 55.812 56.287 0.100 0.000 0.914 184 K CB 0.808 33.350 32.500 0.069 0.000 1.057 184 K HN 0.549 nan 8.250 nan 0.000 0.462 185 D N 0.538 121.011 120.400 0.122 0.000 2.283 185 D HA 0.051 4.694 4.640 0.004 0.000 0.248 185 D C 0.047 176.405 176.300 0.096 0.000 1.072 185 D CA -0.377 53.679 54.000 0.093 0.000 0.929 185 D CB 0.787 41.618 40.800 0.052 0.000 1.182 185 D HN 0.330 nan 8.370 nan 0.000 0.433 186 N N 0.706 119.370 118.700 -0.059 0.000 2.322 186 N HA -0.190 4.553 4.740 0.004 0.000 0.189 186 N C 0.737 176.096 175.510 -0.251 0.000 1.012 186 N CA 1.159 53.991 53.050 -0.363 0.000 0.880 186 N CB -0.061 38.248 38.487 -0.297 0.000 0.967 186 N HN 0.478 nan 8.380 nan 0.000 0.439 187 Q N -0.181 119.582 119.800 -0.062 0.000 2.222 187 Q HA 0.347 4.689 4.340 0.004 0.000 0.206 187 Q C -0.314 175.723 176.000 0.061 0.000 0.877 187 Q CA -0.185 55.611 55.803 -0.012 0.000 0.958 187 Q CB 0.523 29.252 28.738 -0.016 0.000 1.075 187 Q HN 0.235 nan 8.270 nan 0.000 0.483 188 A N -0.091 122.815 122.820 0.145 0.000 2.305 188 A HA 0.524 4.846 4.320 0.004 0.000 0.322 188 A C 0.773 178.452 177.584 0.158 0.000 1.187 188 A CA -0.246 51.874 52.037 0.138 0.000 0.825 188 A CB 0.632 19.703 19.000 0.118 0.000 1.164 188 A HN 0.286 nan 8.150 nan 0.000 0.498 189 T N -1.606 112.996 114.554 0.081 0.000 3.004 189 T HA 0.272 4.625 4.350 0.004 0.000 0.266 189 T C 0.735 175.449 174.700 0.022 0.000 0.986 189 T CA 0.610 62.742 62.100 0.052 0.000 0.902 189 T CB -0.150 68.751 68.868 0.054 0.000 1.118 189 T HN 0.719 nan 8.240 nan 0.000 0.522 190 S N 0.227 115.943 115.700 0.028 0.000 2.608 190 S HA 0.593 5.066 4.470 0.004 0.000 0.291 190 S C 0.844 175.434 174.600 -0.017 0.000 1.146 190 S CA -0.972 57.244 58.200 0.027 0.000 1.043 190 S CB 1.262 64.504 63.200 0.070 0.000 1.037 190 S HN 0.386 nan 8.310 nan 0.000 0.520 191 I N 2.873 123.412 120.570 -0.051 0.000 3.059 191 I HA 0.260 4.433 4.170 0.004 0.000 0.270 191 I C 1.057 177.161 176.117 -0.023 0.000 1.238 191 I CA 1.187 62.413 61.300 -0.123 0.000 1.478 191 I CB -0.811 36.999 38.000 -0.317 0.000 1.097 191 I HN 1.022 nan 8.210 nan 0.000 0.455 192 G N 1.611 110.423 108.800 0.021 0.000 2.553 192 G HA2 -0.383 3.579 3.960 0.004 0.000 0.242 192 G HA3 -0.383 3.579 3.960 0.004 0.000 0.242 192 G C -0.179 174.749 174.900 0.047 0.000 1.277 192 G CA 0.144 45.254 45.100 0.017 0.000 0.910 192 G HN 0.540 nan 8.290 nan 0.000 0.576 193 N N 1.397 120.005 118.700 -0.153 0.000 2.434 193 N HA 0.355 5.098 4.740 0.004 0.000 0.273 193 N C 1.237 176.810 175.510 0.105 0.000 1.210 193 N CA 0.458 53.480 53.050 -0.047 0.000 0.992 193 N CB -0.384 37.897 38.487 -0.343 0.000 1.355 193 N HN 0.935 nan 8.380 nan 0.000 0.495 194 I N 0.160 120.798 120.570 0.113 0.000 3.850 194 I HA 0.275 4.447 4.170 0.004 0.000 0.333 194 I C 0.384 176.550 176.117 0.080 0.000 1.511 194 I CA -0.379 60.971 61.300 0.083 0.000 1.199 194 I CB 0.104 38.131 38.000 0.045 0.000 1.217 194 I HN 0.174 nan 8.210 nan 0.000 0.423 195 S N 1.070 116.827 115.700 0.095 0.000 2.428 195 S HA -0.030 4.442 4.470 0.004 0.000 0.230 195 S C 1.002 175.678 174.600 0.127 0.000 1.014 195 S CA 1.042 59.315 58.200 0.122 0.000 0.957 195 S CB -0.108 63.178 63.200 0.143 0.000 0.784 195 S HN 0.631 nan 8.310 nan 0.000 0.499 196 D N 0.473 120.923 120.400 0.083 0.000 2.527 196 D HA 0.350 4.992 4.640 0.004 0.000 0.224 196 D C 0.354 176.622 176.300 -0.053 0.000 1.217 196 D CA 0.018 54.084 54.000 0.109 0.000 0.819 196 D CB 0.600 41.562 40.800 0.270 0.000 1.061 196 D HN 0.270 nan 8.370 nan 0.000 0.515 197 A N 1.031 123.789 122.820 -0.104 0.000 2.386 197 A HA 0.167 4.489 4.320 0.004 0.000 0.246 197 A C 0.328 177.893 177.584 -0.033 0.000 1.089 197 A CA 0.235 52.181 52.037 -0.153 0.000 0.790 197 A CB 0.514 19.500 19.000 -0.024 0.000 1.042 197 A HN -0.022 nan 8.150 nan 0.000 0.497 198 D N 0.655 121.034 120.400 -0.036 0.000 2.739 198 D HA 0.242 4.885 4.640 0.004 0.000 0.335 198 D C 1.095 177.488 176.300 0.155 0.000 1.216 198 D CA 0.095 54.122 54.000 0.046 0.000 0.808 198 D CB -0.030 40.775 40.800 0.009 0.000 1.121 198 D HN 0.250 nan 8.370 nan 0.000 0.499 199 V N -0.108 119.955 119.914 0.249 0.000 2.527 199 V HA -0.236 3.887 4.120 0.004 0.000 0.255 199 V C 2.036 178.276 176.094 0.243 0.000 1.081 199 V CA 2.065 64.574 62.300 0.349 0.000 1.092 199 V CB -1.484 30.542 31.823 0.338 0.000 0.673 199 V HN 0.295 nan 8.190 nan 0.000 0.470 200 T N 0.963 115.617 114.554 0.168 0.000 2.720 200 T HA -0.053 4.299 4.350 0.004 0.000 0.268 200 T C 1.967 176.738 174.700 0.117 0.000 1.037 200 T CA 2.159 64.330 62.100 0.119 0.000 1.144 200 T CB -0.384 68.536 68.868 0.087 0.000 0.864 200 T HN 0.771 nan 8.240 nan 0.000 0.444 201 A N -0.113 122.784 122.820 0.128 0.000 2.063 201 A HA 0.141 4.464 4.320 0.004 0.000 0.211 201 A C 1.899 179.590 177.584 0.178 0.000 1.177 201 A CA 0.049 52.152 52.037 0.109 0.000 0.759 201 A CB -0.736 18.300 19.000 0.060 0.000 0.857 201 A HN 0.523 nan 8.150 nan 0.000 0.468 202 W N 1.884 123.185 121.300 0.002 0.000 2.277 202 W HA -0.200 4.462 4.660 0.004 0.000 0.327 202 W C -1.309 175.203 176.519 -0.012 0.000 1.284 202 W CA 2.775 60.117 57.345 -0.005 0.000 1.277 202 W CB -1.889 27.574 29.460 0.005 0.000 1.141 202 W HN 0.255 nan 8.180 nan 0.000 0.482 203 P HA -0.186 nan 4.420 nan 0.000 0.216 203 P C 1.470 178.813 177.300 0.073 0.000 1.150 203 P CA 2.854 65.999 63.100 0.075 0.000 0.837 203 P CB -0.235 31.481 31.700 0.028 0.000 0.786 204 K N -1.434 119.012 120.400 0.078 0.000 2.167 204 K HA 0.013 4.335 4.320 0.004 0.000 0.203 204 K C 1.916 178.536 176.600 0.032 0.000 1.052 204 K CA 1.346 57.656 56.287 0.039 0.000 0.956 204 K CB -0.953 31.563 32.500 0.028 0.000 0.735 204 K HN 0.127 nan 8.250 nan 0.000 0.451 205 T N 2.555 117.144 114.554 0.059 0.000 2.746 205 T HA -0.063 4.290 4.350 0.004 0.000 0.267 205 T C 1.953 176.688 174.700 0.058 0.000 1.039 205 T CA 0.964 63.081 62.100 0.029 0.000 1.142 205 T CB -0.215 68.662 68.868 0.016 0.000 0.866 205 T HN 0.092 nan 8.240 nan 0.000 0.444 206 L N 0.973 122.270 121.223 0.123 0.000 2.083 206 L HA -0.132 4.210 4.340 0.004 0.000 0.209 206 L C 2.537 179.430 176.870 0.039 0.000 1.083 206 L CA 1.160 56.059 54.840 0.099 0.000 0.752 206 L CB -0.605 41.515 42.059 0.101 0.000 0.899 206 L HN 0.208 nan 8.230 nan 0.000 0.433 207 D N 0.366 120.778 120.400 0.020 0.000 2.117 207 D HA -0.169 4.473 4.640 0.004 0.000 0.197 207 D C 2.149 178.431 176.300 -0.030 0.000 0.987 207 D CA 1.231 55.226 54.000 -0.008 0.000 0.829 207 D CB -0.002 40.790 40.800 -0.013 0.000 0.961 207 D HN 0.322 nan 8.370 nan 0.000 0.460 208 K N 0.401 120.781 120.400 -0.034 0.000 2.211 208 K HA -0.052 4.271 4.320 0.004 0.000 0.203 208 K C 2.141 178.692 176.600 -0.082 0.000 1.050 208 K CA 0.357 56.600 56.287 -0.073 0.000 0.945 208 K CB 0.193 32.649 32.500 -0.073 0.000 0.732 208 K HN 0.013 nan 8.250 nan 0.000 0.451 209 V N 2.546 122.459 119.914 -0.002 0.000 2.379 209 V HA -0.243 3.880 4.120 0.004 0.000 0.245 209 V C 2.327 178.472 176.094 0.086 0.000 1.044 209 V CA 1.822 64.183 62.300 0.102 0.000 1.036 209 V CB -0.447 31.437 31.823 0.102 0.000 0.664 209 V HN 0.403 nan 8.190 nan 0.000 0.453 210 K N 1.435 121.842 120.400 0.012 0.000 2.155 210 K HA -0.022 4.301 4.320 0.004 0.000 0.203 210 K C 2.118 178.666 176.600 -0.087 0.000 1.052 210 K CA 1.526 57.806 56.287 -0.012 0.000 0.948 210 K CB -0.418 32.075 32.500 -0.011 0.000 0.728 210 K HN 0.314 nan 8.250 nan 0.000 0.448 211 A N 2.152 124.898 122.820 -0.123 0.000 1.898 211 A HA -0.116 4.206 4.320 0.004 0.000 0.216 211 A C 1.910 179.308 177.584 -0.309 0.000 1.181 211 A CA 1.564 53.497 52.037 -0.173 0.000 0.620 211 A CB -0.320 18.590 19.000 -0.150 0.000 0.819 211 A HN 0.378 nan 8.150 nan 0.000 0.442 212 K N -1.728 118.377 120.400 -0.492 0.000 2.296 212 K HA 0.039 4.361 4.320 0.004 0.000 0.200 212 K C -0.623 175.144 176.600 -1.388 0.000 1.048 212 K CA 0.689 56.383 56.287 -0.988 0.000 0.966 212 K CB 0.013 31.676 32.500 -1.394 0.000 0.754 212 K HN 0.522 nan 8.250 nan 0.000 0.466 213 F N 0.836 120.530 119.950 -0.428 0.000 2.542 213 F HA 0.227 4.757 4.527 0.004 0.000 0.323 213 F C -1.773 173.853 175.800 -0.289 0.000 1.411 213 F CA -2.022 55.648 58.000 -0.551 0.000 1.124 213 F CB 0.987 39.521 39.000 -0.777 0.000 1.331 213 F HN -0.123 nan 8.300 nan 0.000 0.560 214 P HA -0.151 nan 4.420 nan 0.000 0.216 214 P C 1.101 178.407 177.300 0.009 0.000 1.153 214 P CA 1.328 64.398 63.100 -0.049 0.000 0.848 214 P CB 0.176 31.836 31.700 -0.067 0.000 0.787 215 S N -1.182 114.544 115.700 0.044 0.000 2.685 215 S HA 0.440 4.912 4.470 0.004 0.000 0.240 215 S C 0.878 175.605 174.600 0.211 0.000 0.967 215 S CA -0.586 57.681 58.200 0.112 0.000 1.009 215 S CB -0.935 62.344 63.200 0.132 0.000 0.776 215 S HN 0.216 nan 8.310 nan 0.000 0.467 216 A N 1.804 124.746 122.820 0.203 0.000 2.491 216 A HA 0.376 4.699 4.320 0.004 0.000 0.261 216 A C 1.356 179.045 177.584 0.175 0.000 1.101 216 A CA -0.517 51.709 52.037 0.316 0.000 0.772 216 A CB 0.119 19.266 19.000 0.244 0.000 1.043 216 A HN 0.620 nan 8.150 nan 0.000 0.501 217 R N 2.042 122.643 120.500 0.168 0.000 2.064 217 R HA -0.039 4.304 4.340 0.004 0.000 0.228 217 R C -0.535 175.654 176.300 -0.186 0.000 1.144 217 R CA 1.279 57.364 56.100 -0.024 0.000 0.932 217 R CB -0.121 30.202 30.300 0.038 0.000 0.833 217 R HN 0.718 nan 8.270 nan 0.000 0.429 218 Y N -0.655 119.693 120.300 0.080 0.000 2.409 218 Y HA 0.446 4.998 4.550 0.004 0.000 0.339 218 Y C -0.690 175.266 175.900 0.094 0.000 1.033 218 Y CA -0.957 57.180 58.100 0.062 0.000 1.094 218 Y CB 2.342 40.761 38.460 -0.068 0.000 1.210 218 Y HN -0.245 nan 8.280 nan 0.000 0.456 219 V N 4.083 124.151 119.914 0.257 0.000 2.380 219 V HA 0.336 4.459 4.120 0.004 0.000 0.286 219 V C -0.867 175.353 176.094 0.210 0.000 1.015 219 V CA -0.849 61.562 62.300 0.185 0.000 0.834 219 V CB 1.377 33.273 31.823 0.121 0.000 1.009 219 V HN 0.537 nan 8.190 nan 0.000 0.428 220 V N 8.435 128.468 119.914 0.198 0.000 2.383 220 V HA 0.442 4.565 4.120 0.004 0.000 0.275 220 V C -1.847 174.310 176.094 0.105 0.000 1.036 220 V CA -1.488 60.949 62.300 0.228 0.000 0.889 220 V CB 1.840 33.847 31.823 0.307 0.000 0.985 220 V HN 0.672 nan 8.190 nan 0.000 0.459 221 P HA 0.244 nan 4.420 nan 0.000 0.280 221 P C 0.748 177.998 177.300 -0.083 0.000 1.272 221 P CA -0.317 62.761 63.100 -0.036 0.000 0.819 221 P CB 1.715 33.434 31.700 0.031 0.000 1.122 222 G N -0.438 108.246 108.800 -0.193 0.000 2.572 222 G HA2 -0.026 3.936 3.960 0.004 0.000 0.216 222 G HA3 -0.026 3.936 3.960 0.004 0.000 0.216 222 G C 0.388 174.925 174.900 -0.605 0.000 1.133 222 G CA 0.539 45.440 45.100 -0.332 0.000 0.791 222 G HN 0.602 nan 8.290 nan 0.000 0.538 223 H N -1.200 117.856 119.070 -0.024 0.000 3.099 223 H HA 0.486 5.045 4.556 0.004 0.000 0.342 223 H C 0.429 175.758 175.328 0.001 0.000 1.054 223 H CA -0.116 55.921 56.048 -0.019 0.000 1.328 223 H CB 1.425 31.156 29.762 -0.052 0.000 1.876 223 H HN 0.501 nan 8.280 nan 0.000 0.495 224 G N 2.685 111.554 108.800 0.114 0.000 2.498 224 G HA2 -0.157 3.806 3.960 0.004 0.000 0.651 224 G HA3 -0.157 3.806 3.960 0.004 0.000 0.651 224 G C -1.112 173.815 174.900 0.045 0.000 1.284 224 G CA -0.926 44.215 45.100 0.070 0.000 0.950 224 G HN 0.514 nan 8.290 nan 0.000 0.511 225 D N 0.294 120.692 120.400 -0.003 0.000 2.372 225 D HA 0.473 5.116 4.640 0.004 0.000 0.243 225 D C 0.698 176.975 176.300 -0.039 0.000 1.121 225 D CA 0.659 54.610 54.000 -0.081 0.000 0.898 225 D CB 0.696 41.396 40.800 -0.166 0.000 1.202 225 D HN 0.517 nan 8.370 nan 0.000 0.428 226 Y N -0.464 119.869 120.300 0.055 0.000 2.340 226 Y HA 0.629 5.181 4.550 0.004 0.000 0.327 226 Y C 0.657 176.608 175.900 0.084 0.000 1.321 226 Y CA -0.776 57.373 58.100 0.083 0.000 1.433 226 Y CB 0.612 39.144 38.460 0.119 0.000 1.373 226 Y HN 0.406 nan 8.280 nan 0.000 0.538 227 G N -1.025 107.985 108.800 0.348 0.000 2.604 227 G HA2 0.480 4.443 3.960 0.004 0.000 0.242 227 G HA3 0.480 4.443 3.960 0.004 0.000 0.242 227 G C -0.707 174.288 174.900 0.158 0.000 1.208 227 G CA -0.421 44.795 45.100 0.193 0.000 0.912 227 G HN 1.045 nan 8.290 nan 0.000 0.502 228 G N -1.455 107.379 108.800 0.056 0.000 2.702 228 G HA2 0.481 4.443 3.960 0.004 0.000 0.254 228 G HA3 0.481 4.443 3.960 0.004 0.000 0.254 228 G C 1.363 176.287 174.900 0.040 0.000 1.380 228 G CA 1.197 46.309 45.100 0.021 0.000 1.042 228 G HN 1.373 nan 8.290 nan 0.000 0.557 229 T N -1.082 113.489 114.554 0.029 0.000 2.996 229 T HA -0.128 4.225 4.350 0.004 0.000 0.271 229 T C 1.673 176.392 174.700 0.031 0.000 1.126 229 T CA 1.783 63.903 62.100 0.034 0.000 1.103 229 T CB -0.140 68.743 68.868 0.025 0.000 0.870 229 T HN 0.612 nan 8.240 nan 0.000 0.528 230 E N 1.864 122.079 120.200 0.025 0.000 2.418 230 E HA -0.042 4.310 4.350 0.004 0.000 0.197 230 E C 1.955 178.588 176.600 0.055 0.000 1.026 230 E CA 0.403 56.819 56.400 0.027 0.000 0.862 230 E CB -0.669 29.034 29.700 0.005 0.000 0.799 230 E HN 0.553 nan 8.360 nan 0.000 0.518 231 L N 0.373 121.633 121.223 0.062 0.000 2.217 231 L HA -0.007 4.335 4.340 0.004 0.000 0.211 231 L C 2.580 179.508 176.870 0.096 0.000 1.107 231 L CA 0.690 55.588 54.840 0.096 0.000 0.783 231 L CB -0.483 41.627 42.059 0.085 0.000 0.919 231 L HN 0.057 nan 8.230 nan 0.000 0.442 232 I N -0.080 120.528 120.570 0.064 0.000 2.202 232 I HA -0.239 3.934 4.170 0.004 0.000 0.242 232 I C 2.563 178.699 176.117 0.033 0.000 1.091 232 I CA 1.089 62.418 61.300 0.048 0.000 1.368 232 I CB -0.155 37.869 38.000 0.039 0.000 1.058 232 I HN 0.186 nan 8.210 nan 0.000 0.410 233 E N 0.405 120.628 120.200 0.039 0.000 2.107 233 E HA -0.259 4.093 4.350 0.004 0.000 0.191 233 E C 2.064 178.685 176.600 0.035 0.000 0.982 233 E CA 1.265 57.679 56.400 0.025 0.000 0.809 233 E CB -0.203 29.513 29.700 0.027 0.000 0.756 233 E HN 0.456 nan 8.360 nan 0.000 0.459 234 H N -0.873 118.181 119.070 -0.027 0.000 2.353 234 H HA -0.028 4.530 4.556 0.004 0.000 0.300 234 H C 1.695 176.990 175.328 -0.055 0.000 1.090 234 H CA 2.247 58.275 56.048 -0.033 0.000 1.327 234 H CB -0.216 29.533 29.762 -0.022 0.000 1.383 234 H HN 0.113 nan 8.280 nan 0.000 0.508 235 T N 0.115 114.595 114.554 -0.124 0.000 2.904 235 T HA -0.083 4.270 4.350 0.004 0.000 0.267 235 T C 1.896 176.427 174.700 -0.282 0.000 1.059 235 T CA 1.167 63.133 62.100 -0.223 0.000 1.137 235 T CB -0.061 68.763 68.868 -0.074 0.000 0.879 235 T HN 0.336 nan 8.240 nan 0.000 0.467 236 K N 1.019 121.312 120.400 -0.179 0.000 2.103 236 K HA -0.137 4.185 4.320 0.004 0.000 0.207 236 K C 2.243 178.728 176.600 -0.190 0.000 1.048 236 K CA 1.343 57.525 56.287 -0.175 0.000 0.930 236 K CB -0.007 32.442 32.500 -0.086 0.000 0.716 236 K HN 0.365 nan 8.250 nan 0.000 0.444 237 Q N -0.027 119.667 119.800 -0.177 0.000 2.269 237 Q HA 0.034 4.376 4.340 0.004 0.000 0.201 237 Q C 2.012 177.900 176.000 -0.187 0.000 0.946 237 Q CA 0.688 56.400 55.803 -0.152 0.000 0.877 237 Q CB 0.185 28.861 28.738 -0.103 0.000 0.963 237 Q HN 0.357 nan 8.270 nan 0.000 0.472 238 I N -0.046 120.355 120.570 -0.282 0.000 2.315 238 I HA -0.237 3.936 4.170 0.004 0.000 0.248 238 I C 1.936 177.920 176.117 -0.221 0.000 1.117 238 I CA 0.833 61.976 61.300 -0.262 0.000 1.404 238 I CB -0.047 37.748 38.000 -0.342 0.000 1.071 238 I HN 0.063 nan 8.210 nan 0.000 0.419 239 V N 0.693 120.412 119.914 -0.325 0.000 2.273 239 V HA -0.237 3.886 4.120 0.004 0.000 0.242 239 V C 1.947 177.971 176.094 -0.116 0.000 1.035 239 V CA 2.073 64.179 62.300 -0.322 0.000 1.013 239 V CB -0.985 30.464 31.823 -0.623 0.000 0.652 239 V HN 0.422 nan 8.190 nan 0.000 0.452 240 N N -0.010 118.613 118.700 -0.127 0.000 2.060 240 N HA -0.324 4.419 4.740 0.004 0.000 0.195 240 N C 2.002 177.485 175.510 -0.045 0.000 1.028 240 N CA 1.725 54.734 53.050 -0.069 0.000 0.861 240 N CB -0.175 38.270 38.487 -0.069 0.000 1.029 240 N HN 0.583 nan 8.380 nan 0.000 0.428 241 Q N -0.004 119.767 119.800 -0.048 0.000 2.112 241 Q HA -0.266 4.077 4.340 0.004 0.000 0.206 241 Q C 1.911 177.910 176.000 -0.001 0.000 0.987 241 Q CA 1.519 57.306 55.803 -0.027 0.000 0.858 241 Q CB -0.181 28.540 28.738 -0.028 0.000 0.905 241 Q HN 0.537 nan 8.270 nan 0.000 0.420 242 Y N 0.695 120.943 120.300 -0.086 0.000 2.200 242 Y HA -0.135 4.417 4.550 0.004 0.000 0.290 242 Y C 1.869 177.748 175.900 -0.035 0.000 1.137 242 Y CA 1.483 59.549 58.100 -0.057 0.000 1.163 242 Y CB -0.158 38.260 38.460 -0.070 0.000 0.988 242 Y HN 0.115 nan 8.280 nan 0.000 0.518 243 I N 0.186 120.714 120.570 -0.070 0.000 2.335 243 I HA -0.304 3.869 4.170 0.004 0.000 0.251 243 I C 1.725 177.745 176.117 -0.163 0.000 1.129 243 I CA 1.926 63.158 61.300 -0.114 0.000 1.402 243 I CB -0.279 37.714 38.000 -0.012 0.000 1.069 243 I HN 0.385 nan 8.210 nan 0.000 0.424 244 E N -0.133 119.987 120.200 -0.134 0.000 2.307 244 E HA -0.061 4.291 4.350 0.004 0.000 0.195 244 E C 2.079 178.604 176.600 -0.126 0.000 0.975 244 E CA 0.900 57.235 56.400 -0.108 0.000 0.878 244 E CB 0.101 29.761 29.700 -0.067 0.000 0.845 244 E HN 0.418 nan 8.360 nan 0.000 0.488 245 S N 0.368 115.976 115.700 -0.153 0.000 2.515 245 S HA -0.086 4.387 4.470 0.004 0.000 0.231 245 S C 1.931 176.425 174.600 -0.176 0.000 0.987 245 S CA 1.259 59.383 58.200 -0.128 0.000 0.936 245 S CB -0.282 62.867 63.200 -0.085 0.000 0.766 245 S HN 0.301 nan 8.310 nan 0.000 0.528 246 T N -2.444 111.937 114.554 -0.288 0.000 2.955 246 T HA 0.281 4.633 4.350 0.004 0.000 0.251 246 T C 0.945 175.537 174.700 -0.180 0.000 1.002 246 T CA 0.306 62.237 62.100 -0.281 0.000 0.970 246 T CB -0.254 68.293 68.868 -0.535 0.000 1.091 246 T HN 0.273 nan 8.240 nan 0.000 0.495 247 S N 0.000 115.602 115.700 -0.164 0.000 2.498 247 S HA 0.000 4.472 4.470 0.004 0.000 0.327 247 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 247 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517