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 1j3l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEARTTDLSD LYPEGEALPX VFKSFGGRAR FAGRVRTLRV FEDNALVRKV DATA SEQUENCE LEEEGAGQVL FVDGGGSLRT ALLGGNLARR AWEKGWAGVV VHGAVRDTEE DATA SEQUENCE LREVPIGLLA LAATPKKSAK EGKGEVDVPL KVLGVEVLPG SFLLADEDGL DATA SEQUENCE LLLPEPPSGV R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.436 55.300 0.227 0.000 0.988 1 M CB 0.000 32.842 32.600 0.403 0.000 1.302 2 E N 2.015 122.276 120.200 0.101 0.000 2.501 2 E HA 0.582 4.932 4.350 0.000 0.000 0.201 2 E C 0.464 177.100 176.600 0.059 0.000 1.016 2 E CA 0.442 56.886 56.400 0.074 0.000 0.920 2 E CB 0.796 30.534 29.700 0.062 0.000 1.023 2 E HN 0.602 nan 8.360 nan 0.000 0.474 3 A N 0.451 123.312 122.820 0.068 0.000 2.327 3 A HA 0.501 4.821 4.320 0.000 0.000 0.255 3 A C 0.040 177.654 177.584 0.050 0.000 1.099 3 A CA -0.295 51.776 52.037 0.057 0.000 0.801 3 A CB 0.395 19.436 19.000 0.068 0.000 1.062 3 A HN 0.215 nan 8.150 nan 0.000 0.496 4 R N -0.546 119.977 120.500 0.039 0.000 2.459 4 R HA 0.342 4.682 4.340 0.000 0.000 0.281 4 R C 1.462 177.784 176.300 0.036 0.000 1.050 4 R CA 0.313 56.430 56.100 0.029 0.000 1.055 4 R CB 0.632 30.944 30.300 0.021 0.000 1.045 4 R HN 0.896 nan 8.270 nan 0.000 0.495 5 T N -2.451 112.117 114.554 0.024 0.000 2.833 5 T HA -0.212 4.138 4.350 0.000 0.000 0.269 5 T C 1.925 176.649 174.700 0.040 0.000 1.054 5 T CA 1.869 63.988 62.100 0.032 0.000 1.135 5 T CB -0.496 68.378 68.868 0.010 0.000 0.869 5 T HN 0.767 nan 8.240 nan 0.000 0.466 6 T N 0.534 115.105 114.554 0.028 0.000 2.737 6 T HA -0.139 4.211 4.350 0.000 0.000 0.265 6 T C 1.734 176.448 174.700 0.023 0.000 1.038 6 T CA 1.380 63.495 62.100 0.024 0.000 1.144 6 T CB -0.659 68.219 68.868 0.016 0.000 0.866 6 T HN 0.301 nan 8.240 nan 0.000 0.434 7 D N 1.401 121.814 120.400 0.021 0.000 2.144 7 D HA 0.034 4.674 4.640 0.000 0.000 0.200 7 D C 2.205 178.511 176.300 0.011 0.000 0.978 7 D CA 0.795 54.801 54.000 0.009 0.000 0.833 7 D CB -0.195 40.610 40.800 0.008 0.000 0.961 7 D HN 0.372 nan 8.370 nan 0.000 0.470 8 L N 0.500 121.756 121.223 0.055 0.000 2.217 8 L HA -0.089 4.251 4.340 0.000 0.000 0.211 8 L C 2.551 179.508 176.870 0.145 0.000 1.107 8 L CA 0.484 55.396 54.840 0.120 0.000 0.783 8 L CB -0.250 41.932 42.059 0.205 0.000 0.919 8 L HN -0.024 nan 8.230 nan 0.000 0.442 9 S N -0.204 115.556 115.700 0.100 0.000 2.383 9 S HA -0.177 4.293 4.470 0.000 0.000 0.227 9 S C 1.566 176.193 174.600 0.045 0.000 1.026 9 S CA 1.329 59.586 58.200 0.094 0.000 0.981 9 S CB -0.122 63.117 63.200 0.064 0.000 0.818 9 S HN 0.387 nan 8.310 nan 0.000 0.472 10 D N 1.333 121.736 120.400 0.004 0.000 2.144 10 D HA -0.032 4.608 4.640 0.000 0.000 0.199 10 D C 1.860 178.109 176.300 -0.085 0.000 0.984 10 D CA 0.884 54.867 54.000 -0.029 0.000 0.834 10 D CB -0.302 40.479 40.800 -0.032 0.000 0.955 10 D HN 0.390 nan 8.370 nan 0.000 0.465 11 L N -0.852 120.267 121.223 -0.173 0.000 2.179 11 L HA -0.080 4.261 4.340 0.000 0.000 0.208 11 L C 0.283 176.842 176.870 -0.519 0.000 1.096 11 L CA 0.711 55.310 54.840 -0.403 0.000 0.779 11 L CB 0.076 41.752 42.059 -0.639 0.000 0.922 11 L HN 0.032 nan 8.230 nan 0.000 0.443 12 Y N -0.441 119.863 120.300 0.007 0.000 2.747 12 Y HA 0.250 4.800 4.550 0.000 0.000 0.362 12 Y C -1.484 174.422 175.900 0.010 0.000 1.026 12 Y CA -2.926 55.179 58.100 0.008 0.000 1.135 12 Y CB -0.175 38.292 38.460 0.012 0.000 1.175 12 Y HN -0.034 nan 8.280 nan 0.000 0.643 13 P HA -0.245 nan 4.420 nan 0.000 0.218 13 P C 0.952 178.295 177.300 0.073 0.000 1.146 13 P CA 1.713 64.853 63.100 0.066 0.000 0.813 13 P CB 0.493 32.214 31.700 0.035 0.000 0.778 14 E N 0.527 120.782 120.200 0.090 0.000 2.427 14 E HA 0.018 4.368 4.350 0.000 0.000 0.196 14 E C 1.215 177.852 176.600 0.061 0.000 1.028 14 E CA 0.244 56.684 56.400 0.066 0.000 0.864 14 E CB -1.276 28.460 29.700 0.061 0.000 0.813 14 E HN 0.097 nan 8.360 nan 0.000 0.514 15 G N 1.320 110.175 108.800 0.091 0.000 2.398 15 G HA2 0.048 4.008 3.960 0.000 0.000 0.246 15 G HA3 0.048 4.008 3.960 0.000 0.000 0.246 15 G C -0.508 174.423 174.900 0.051 0.000 1.289 15 G CA -0.382 44.758 45.100 0.066 0.000 0.869 15 G HN 0.070 nan 8.290 nan 0.000 0.543 16 E N 0.502 120.721 120.200 0.031 0.000 2.229 16 E HA 0.452 4.802 4.350 0.000 0.000 0.283 16 E C 0.173 176.795 176.600 0.036 0.000 1.030 16 E CA -0.230 56.186 56.400 0.027 0.000 0.836 16 E CB 1.508 31.213 29.700 0.008 0.000 1.068 16 E HN 0.559 nan 8.360 nan 0.000 0.401 17 A N 3.999 126.844 122.820 0.042 0.000 2.330 17 A HA 0.708 5.028 4.320 0.000 0.000 0.329 17 A C -0.947 176.676 177.584 0.065 0.000 1.135 17 A CA -0.622 51.447 52.037 0.053 0.000 0.817 17 A CB 0.912 19.942 19.000 0.050 0.000 1.269 17 A HN 0.587 nan 8.150 nan 0.000 0.469 18 L N 2.477 123.757 121.223 0.094 0.000 2.385 18 L HA 0.487 4.827 4.340 0.000 0.000 0.273 18 L C -1.977 174.975 176.870 0.136 0.000 0.990 18 L CA -1.934 52.987 54.840 0.134 0.000 0.821 18 L CB 2.777 44.978 42.059 0.236 0.000 1.279 18 L HN 0.633 nan 8.230 nan 0.000 0.412 22 F N 1.884 121.854 119.950 0.033 0.000 2.399 22 F HA 0.757 5.284 4.527 0.000 0.000 0.328 22 F C 0.796 176.585 175.800 -0.019 0.000 1.084 22 F CA -0.636 57.387 58.000 0.038 0.000 1.053 22 F CB 1.246 40.275 39.000 0.048 0.000 1.209 22 F HN -0.149 nan 8.300 nan 0.000 0.502 23 K N 0.578 121.059 120.400 0.134 0.000 2.159 23 K HA 0.357 4.677 4.320 0.000 0.000 0.266 23 K C -0.585 175.876 176.600 -0.231 0.000 0.975 23 K CA -0.665 55.516 56.287 -0.178 0.000 0.865 23 K CB 1.635 33.855 32.500 -0.467 0.000 1.087 23 K HN 0.430 nan 8.250 nan 0.000 0.446 24 S N 2.631 118.198 115.700 -0.222 0.000 2.485 24 S HA 0.156 4.626 4.470 0.000 0.000 0.312 24 S C 0.292 174.771 174.600 -0.200 0.000 1.102 24 S CA -0.450 57.683 58.200 -0.112 0.000 1.066 24 S CB -0.247 62.927 63.200 -0.043 0.000 1.102 24 S HN 0.425 nan 8.310 nan 0.000 0.519 25 F N 2.049 121.979 119.950 -0.033 0.000 2.512 25 F HA 0.224 4.751 4.527 0.000 0.000 0.296 25 F C 1.945 177.693 175.800 -0.087 0.000 1.110 25 F CA 0.098 58.066 58.000 -0.053 0.000 1.446 25 F CB -0.341 38.625 39.000 -0.056 0.000 1.092 25 F HN 0.566 nan 8.300 nan 0.000 0.554 26 G N -0.719 108.109 108.800 0.047 0.000 2.621 26 G HA2 0.356 4.317 3.960 0.000 0.000 0.271 26 G HA3 0.356 4.317 3.960 0.000 0.000 0.271 26 G C 1.233 176.079 174.900 -0.090 0.000 1.236 26 G CA -0.044 45.015 45.100 -0.069 0.000 0.958 26 G HN 0.260 nan 8.290 nan 0.000 0.512 27 G N -1.035 107.677 108.800 -0.148 0.000 2.511 27 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 27 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 27 G C 0.885 175.722 174.900 -0.105 0.000 1.133 27 G CA 0.025 45.041 45.100 -0.140 0.000 0.792 27 G HN 0.357 nan 8.290 nan 0.000 0.539 28 R N -0.050 120.382 120.500 -0.113 0.000 2.393 28 R HA 0.574 4.915 4.340 0.000 0.000 0.310 28 R C 0.433 176.750 176.300 0.029 0.000 0.968 28 R CA 0.032 56.109 56.100 -0.038 0.000 0.867 28 R CB 1.771 32.048 30.300 -0.038 0.000 1.124 28 R HN 0.066 nan 8.270 nan 0.000 0.450 29 A N 3.313 126.187 122.820 0.090 0.000 2.063 29 A HA 0.138 4.458 4.320 0.000 0.000 0.211 29 A C 0.538 178.262 177.584 0.234 0.000 1.177 29 A CA 0.469 52.587 52.037 0.135 0.000 0.759 29 A CB 0.387 19.424 19.000 0.062 0.000 0.857 29 A HN 0.443 nan 8.150 nan 0.000 0.468 30 R N -0.037 120.586 120.500 0.206 0.000 2.343 30 R HA 0.572 4.912 4.340 0.000 0.000 0.320 30 R C -1.455 175.000 176.300 0.258 0.000 0.956 30 R CA -0.302 55.886 56.100 0.145 0.000 0.836 30 R CB 1.079 31.418 30.300 0.063 0.000 1.151 30 R HN 0.436 nan 8.270 nan 0.000 0.450 31 F N -0.282 119.659 119.950 -0.015 0.000 2.686 31 F HA 0.881 5.408 4.527 0.000 0.000 0.311 31 F C -1.574 174.198 175.800 -0.047 0.000 1.128 31 F CA -1.423 56.566 58.000 -0.018 0.000 0.946 31 F CB 1.464 40.449 39.000 -0.024 0.000 1.336 31 F HN 0.555 nan 8.300 nan 0.000 0.457 32 A N 0.402 123.221 122.820 -0.001 0.000 2.605 32 A HA 0.927 5.247 4.320 0.000 0.000 0.294 32 A C -0.752 176.664 177.584 -0.279 0.000 1.062 32 A CA -0.171 51.713 52.037 -0.255 0.000 0.682 32 A CB 1.160 20.039 19.000 -0.201 0.000 1.278 32 A HN 2.456 nan 8.150 nan 0.000 0.410 33 G N 0.065 108.425 108.800 -0.733 0.000 2.338 33 G HA2 0.518 4.479 3.960 0.000 0.000 0.295 33 G HA3 0.518 4.479 3.960 0.000 0.000 0.295 33 G C -1.313 173.272 174.900 -0.525 0.000 1.461 33 G CA -1.076 43.726 45.100 -0.496 0.000 0.817 33 G HN 0.826 nan 8.290 nan 0.000 0.556 34 R N -0.581 119.886 120.500 -0.055 0.000 2.570 34 R HA 0.354 4.694 4.340 0.000 0.000 0.277 34 R C 0.515 176.837 176.300 0.037 0.000 1.039 34 R CA -0.181 55.968 56.100 0.082 0.000 1.065 34 R CB 1.314 31.697 30.300 0.137 0.000 0.964 34 R HN 0.418 nan 8.270 nan 0.000 0.428 35 V N 3.455 123.404 119.914 0.059 0.000 2.904 35 V HA 0.340 4.461 4.120 0.000 0.000 0.305 35 V C -0.094 176.083 176.094 0.138 0.000 1.067 35 V CA -0.328 62.038 62.300 0.109 0.000 1.044 35 V CB 1.062 32.944 31.823 0.099 0.000 1.050 35 V HN 0.712 nan 8.190 nan 0.000 0.475 36 R N 3.155 123.774 120.500 0.199 0.000 2.512 36 R HA 0.351 4.691 4.340 0.000 0.000 0.291 36 R C -0.730 175.687 176.300 0.196 0.000 1.097 36 R CA -0.393 55.826 56.100 0.199 0.000 0.940 36 R CB 1.947 32.420 30.300 0.288 0.000 1.198 36 R HN 0.930 nan 8.270 nan 0.000 0.429 37 T N 0.135 114.771 114.554 0.136 0.000 2.913 37 T HA 0.627 4.977 4.350 0.000 0.000 0.287 37 T C -0.154 174.616 174.700 0.117 0.000 1.008 37 T CA -0.692 61.483 62.100 0.124 0.000 1.067 37 T CB 1.320 70.218 68.868 0.050 0.000 0.996 37 T HN 0.317 nan 8.240 nan 0.000 0.513 38 L N 0.832 122.132 121.223 0.128 0.000 2.565 38 L HA 0.647 4.987 4.340 0.000 0.000 0.261 38 L C -0.963 175.979 176.870 0.120 0.000 0.932 38 L CA -0.761 54.141 54.840 0.103 0.000 0.878 38 L CB 2.167 44.273 42.059 0.079 0.000 1.333 38 L HN 0.973 nan 8.230 nan 0.000 0.409 39 R N 4.149 124.708 120.500 0.099 0.000 2.480 39 R HA 0.911 5.251 4.340 0.000 0.000 0.306 39 R C -1.380 174.983 176.300 0.105 0.000 0.958 39 R CA -0.389 55.779 56.100 0.113 0.000 0.861 39 R CB 1.594 31.950 30.300 0.094 0.000 1.171 39 R HN 0.720 nan 8.270 nan 0.000 0.445 40 V N 0.511 120.502 119.914 0.129 0.000 3.181 40 V HA 0.725 4.845 4.120 0.000 0.000 0.307 40 V C -1.667 174.561 176.094 0.224 0.000 1.310 40 V CA -0.998 61.382 62.300 0.134 0.000 1.067 40 V CB 2.142 34.012 31.823 0.078 0.000 1.081 40 V HN 0.693 nan 8.190 nan 0.000 0.453 41 F N 0.946 120.902 119.950 0.009 0.000 3.164 41 F HA 0.576 5.103 4.527 0.000 0.000 0.375 41 F C 0.261 176.056 175.800 -0.008 0.000 1.257 41 F CA -0.239 57.761 58.000 0.000 0.000 1.171 41 F CB 0.867 39.869 39.000 0.003 0.000 1.588 41 F HN 0.927 nan 8.300 nan 0.000 0.604 42 E N 2.311 122.257 120.200 -0.422 0.000 2.476 42 E HA -0.254 4.096 4.350 0.000 0.000 0.251 42 E C -0.943 175.560 176.600 -0.161 0.000 1.130 42 E CA 1.229 57.407 56.400 -0.371 0.000 0.736 42 E CB -0.712 28.643 29.700 -0.574 0.000 1.298 42 E HN 0.560 nan 8.360 nan 0.000 0.400 43 D N 0.021 120.370 120.400 -0.086 0.000 2.861 43 D HA 0.073 4.713 4.640 0.000 0.000 0.216 43 D C -0.373 175.909 176.300 -0.030 0.000 1.323 43 D CA -0.478 53.498 54.000 -0.039 0.000 0.917 43 D CB 0.658 41.460 40.800 0.004 0.000 1.582 43 D HN 0.098 nan 8.370 nan 0.000 0.576 44 N N 2.647 121.323 118.700 -0.040 0.000 2.204 44 N HA 0.100 4.840 4.740 0.000 0.000 0.219 44 N C 1.127 176.617 175.510 -0.033 0.000 1.151 44 N CA 0.100 53.124 53.050 -0.042 0.000 0.867 44 N CB 0.371 38.820 38.487 -0.063 0.000 1.043 44 N HN 0.274 nan 8.380 nan 0.000 0.516 45 A N 1.666 124.474 122.820 -0.020 0.000 1.884 45 A HA -0.127 4.193 4.320 0.000 0.000 0.219 45 A C 2.170 179.748 177.584 -0.010 0.000 1.197 45 A CA 1.340 53.369 52.037 -0.013 0.000 0.637 45 A CB -0.866 18.133 19.000 -0.003 0.000 0.827 45 A HN 0.321 nan 8.150 nan 0.000 0.450 46 L N -0.557 120.664 121.223 -0.002 0.000 2.191 46 L HA -0.148 4.192 4.340 0.000 0.000 0.212 46 L C 2.473 179.333 176.870 -0.015 0.000 1.103 46 L CA 0.797 55.639 54.840 0.003 0.000 0.769 46 L CB -0.550 41.520 42.059 0.018 0.000 0.908 46 L HN 0.269 nan 8.230 nan 0.000 0.438 47 V N 0.057 119.948 119.914 -0.037 0.000 2.295 47 V HA -0.300 3.820 4.120 0.000 0.000 0.246 47 V C 2.692 178.727 176.094 -0.098 0.000 1.049 47 V CA 2.059 64.311 62.300 -0.080 0.000 1.024 47 V CB -0.645 31.123 31.823 -0.092 0.000 0.648 47 V HN 0.487 nan 8.190 nan 0.000 0.447 48 R N 0.531 120.990 120.500 -0.068 0.000 2.081 48 R HA -0.216 4.124 4.340 0.000 0.000 0.235 48 R C 2.410 178.693 176.300 -0.028 0.000 1.131 48 R CA 2.119 58.185 56.100 -0.057 0.000 0.960 48 R CB -0.322 29.954 30.300 -0.039 0.000 0.856 48 R HN 0.512 nan 8.270 nan 0.000 0.436 49 K N 0.158 120.552 120.400 -0.009 0.000 2.009 49 K HA -0.135 4.185 4.320 0.000 0.000 0.210 49 K C 1.893 178.522 176.600 0.047 0.000 1.049 49 K CA 1.986 58.285 56.287 0.019 0.000 0.929 49 K CB -0.120 32.393 32.500 0.021 0.000 0.714 49 K HN 0.115 nan 8.250 nan 0.000 0.440 50 V N 1.765 121.703 119.914 0.039 0.000 2.343 50 V HA -0.244 3.876 4.120 0.000 0.000 0.247 50 V C 2.299 178.495 176.094 0.171 0.000 1.051 50 V CA 1.667 64.028 62.300 0.102 0.000 1.036 50 V CB -0.355 31.499 31.823 0.052 0.000 0.654 50 V HN 0.348 nan 8.190 nan 0.000 0.451 51 L N -0.354 120.831 121.223 -0.062 0.000 2.376 51 L HA -0.087 4.253 4.340 0.000 0.000 0.219 51 L C 2.416 179.410 176.870 0.207 0.000 1.133 51 L CA 0.849 55.601 54.840 -0.146 0.000 0.816 51 L CB -0.372 41.420 42.059 -0.444 0.000 0.933 51 L HN 0.331 nan 8.230 nan 0.000 0.449 52 E N 0.494 120.777 120.200 0.138 0.000 2.347 52 E HA -0.065 4.285 4.350 0.000 0.000 0.196 52 E C 0.697 177.402 176.600 0.175 0.000 1.008 52 E CA 0.296 56.774 56.400 0.129 0.000 0.852 52 E CB 0.181 29.922 29.700 0.067 0.000 0.783 52 E HN 0.395 nan 8.360 nan 0.000 0.505 53 E N 0.254 120.599 120.200 0.241 0.000 2.435 53 E HA 0.023 4.373 4.350 0.000 0.000 0.254 53 E C -0.326 176.375 176.600 0.169 0.000 1.289 53 E CA -0.183 56.333 56.400 0.193 0.000 0.983 53 E CB 0.339 30.171 29.700 0.220 0.000 1.010 53 E HN -0.046 nan 8.360 nan 0.000 0.509 54 E N -0.391 119.812 120.200 0.006 0.000 2.290 54 E HA 0.116 4.466 4.350 0.000 0.000 0.277 54 E C 0.580 176.914 176.600 -0.443 0.000 1.035 54 E CA 0.212 56.537 56.400 -0.124 0.000 0.873 54 E CB 1.250 30.884 29.700 -0.110 0.000 1.029 54 E HN 0.585 nan 8.360 nan 0.000 0.419 55 G N 3.693 112.080 108.800 -0.688 0.000 2.434 55 G HA2 -0.034 3.927 3.960 0.000 0.000 0.214 55 G HA3 -0.034 3.927 3.960 0.000 0.000 0.214 55 G C 0.688 175.115 174.900 -0.789 0.000 1.202 55 G CA 0.620 44.848 45.100 -1.452 0.000 0.788 55 G HN 1.090 nan 8.290 nan 0.000 0.539 56 A N -1.206 121.378 122.820 -0.393 0.000 2.822 56 A HA 0.251 4.571 4.320 0.000 0.000 0.287 56 A C 1.916 179.404 177.584 -0.160 0.000 1.479 56 A CA 1.544 53.448 52.037 -0.222 0.000 0.779 56 A CB -1.816 17.063 19.000 -0.202 0.000 1.022 56 A HN 2.489 nan 8.150 nan 0.000 0.532 57 G N -2.066 106.658 108.800 -0.126 0.000 2.198 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 57 G C 0.001 174.894 174.900 -0.012 0.000 1.025 57 G CA 1.177 46.265 45.100 -0.019 0.000 0.769 57 G HN 1.365 nan 8.290 nan 0.000 0.507 58 Q N -1.406 118.332 119.800 -0.103 0.000 2.180 58 Q HA 0.700 5.040 4.340 0.000 0.000 0.241 58 Q C -0.127 176.012 176.000 0.233 0.000 0.970 58 Q CA -0.852 54.941 55.803 -0.017 0.000 0.919 58 Q CB 2.273 30.907 28.738 -0.174 0.000 1.222 58 Q HN 0.186 nan 8.270 nan 0.000 0.482 59 V N 1.851 121.925 119.914 0.268 0.000 2.487 59 V HA 0.253 4.373 4.120 0.000 0.000 0.298 59 V C -0.989 175.319 176.094 0.357 0.000 1.028 59 V CA -0.786 61.713 62.300 0.332 0.000 0.860 59 V CB 1.580 33.536 31.823 0.222 0.000 0.991 59 V HN 0.514 nan 8.190 nan 0.000 0.427 60 L N 5.490 126.875 121.223 0.271 0.000 2.281 60 L HA 0.524 4.864 4.340 0.000 0.000 0.285 60 L C -0.890 176.021 176.870 0.067 0.000 1.074 60 L CA 0.191 55.094 54.840 0.105 0.000 0.817 60 L CB 0.588 42.459 42.059 -0.314 0.000 1.168 60 L HN 0.552 nan 8.230 nan 0.000 0.434 61 F N 6.270 126.237 119.950 0.028 0.000 2.308 61 F HA 0.501 5.028 4.527 0.000 0.000 0.370 61 F C -0.591 175.221 175.800 0.020 0.000 1.100 61 F CA -0.715 57.292 58.000 0.012 0.000 1.108 61 F CB 0.951 39.962 39.000 0.019 0.000 1.293 61 F HN 0.199 nan 8.300 nan 0.000 0.478 62 V N 4.762 124.766 119.914 0.149 0.000 2.439 62 V HA 0.224 4.344 4.120 0.000 0.000 0.282 62 V C -0.536 175.754 176.094 0.327 0.000 1.039 62 V CA -0.655 61.758 62.300 0.187 0.000 0.913 62 V CB 1.576 33.419 31.823 0.033 0.000 0.983 62 V HN 0.575 nan 8.190 nan 0.000 0.460 63 D N 3.533 124.134 120.400 0.336 0.000 2.477 63 D HA 0.379 5.019 4.640 0.000 0.000 0.239 63 D C 0.863 177.320 176.300 0.261 0.000 1.102 63 D CA -0.298 53.939 54.000 0.396 0.000 0.901 63 D CB 1.150 42.161 40.800 0.352 0.000 1.026 63 D HN 0.607 nan 8.370 nan 0.000 0.515 64 G N 1.800 110.711 108.800 0.185 0.000 3.327 64 G HA2 0.373 4.333 3.960 0.000 0.000 0.240 64 G HA3 0.373 4.333 3.960 0.000 0.000 0.240 64 G C 1.150 176.134 174.900 0.140 0.000 1.222 64 G CA -0.128 45.036 45.100 0.108 0.000 0.871 64 G HN 0.910 nan 8.290 nan 0.000 0.525 65 G N -0.806 108.092 108.800 0.163 0.000 2.168 65 G HA2 0.122 4.082 3.960 0.000 0.000 0.257 65 G HA3 0.122 4.082 3.960 0.000 0.000 0.257 65 G C 1.255 176.106 174.900 -0.081 0.000 0.997 65 G CA 0.825 46.024 45.100 0.164 0.000 0.708 65 G HN 1.857 nan 8.290 nan 0.000 0.520 66 G N -1.356 107.092 108.800 -0.588 0.000 2.168 66 G HA2 -0.010 3.950 3.960 0.000 0.000 0.257 66 G HA3 -0.010 3.950 3.960 0.000 0.000 0.257 66 G C 0.575 175.357 174.900 -0.196 0.000 0.997 66 G CA 1.381 46.081 45.100 -0.667 0.000 0.708 66 G HN 2.170 nan 8.290 nan 0.000 0.520 67 S N -0.833 114.803 115.700 -0.107 0.000 2.548 67 S HA 0.576 5.046 4.470 0.000 0.000 0.277 67 S C 1.390 175.923 174.600 -0.111 0.000 1.315 67 S CA -0.437 57.711 58.200 -0.086 0.000 1.050 67 S CB 0.596 63.671 63.200 -0.208 0.000 0.918 67 S HN 0.469 nan 8.310 nan 0.000 0.497 68 L N 4.879 126.054 121.223 -0.080 0.000 2.728 68 L HA 0.315 4.655 4.340 0.000 0.000 0.238 68 L C 2.166 178.988 176.870 -0.080 0.000 1.143 68 L CA -0.144 54.656 54.840 -0.066 0.000 0.937 68 L CB -0.138 41.901 42.059 -0.032 0.000 1.225 68 L HN 0.627 nan 8.230 nan 0.000 0.507 69 R N 0.434 120.868 120.500 -0.111 0.000 2.115 69 R HA -0.017 4.323 4.340 0.000 0.000 0.230 69 R C 0.700 176.928 176.300 -0.121 0.000 1.111 69 R CA 1.399 57.433 56.100 -0.110 0.000 0.976 69 R CB -0.036 30.183 30.300 -0.134 0.000 0.870 69 R HN 0.378 nan 8.270 nan 0.000 0.445 70 T N -3.155 111.307 114.554 -0.153 0.000 2.896 70 T HA 0.671 5.021 4.350 0.000 0.000 0.297 70 T C -0.913 173.706 174.700 -0.134 0.000 1.108 70 T CA -1.066 60.951 62.100 -0.138 0.000 1.004 70 T CB 2.287 71.062 68.868 -0.155 0.000 1.159 70 T HN 0.072 nan 8.240 nan 0.000 0.499 71 A N 1.967 124.715 122.820 -0.120 0.000 2.289 71 A HA 0.654 4.974 4.320 0.000 0.000 0.298 71 A C 0.964 178.476 177.584 -0.119 0.000 1.208 71 A CA -0.884 51.078 52.037 -0.126 0.000 0.845 71 A CB -0.130 18.790 19.000 -0.133 0.000 1.125 71 A HN 0.928 nan 8.150 nan 0.000 0.517 72 L N 2.162 123.314 121.223 -0.117 0.000 2.558 72 L HA 0.331 4.671 4.340 0.000 0.000 0.225 72 L C 0.196 176.999 176.870 -0.111 0.000 1.128 72 L CA 0.549 55.328 54.840 -0.103 0.000 0.868 72 L CB -0.233 41.775 42.059 -0.085 0.000 1.006 72 L HN 0.672 nan 8.230 nan 0.000 0.454 73 L N -0.997 120.148 121.223 -0.130 0.000 2.545 73 L HA 0.714 5.054 4.340 0.000 0.000 0.258 73 L C -0.662 176.118 176.870 -0.149 0.000 0.942 73 L CA -0.499 54.259 54.840 -0.138 0.000 0.855 73 L CB 1.882 43.848 42.059 -0.155 0.000 1.374 73 L HN -0.078 nan 8.230 nan 0.000 0.411 74 G N 0.940 109.665 108.800 -0.125 0.000 3.222 74 G HA2 0.483 4.443 3.960 0.000 0.000 0.263 74 G HA3 0.483 4.443 3.960 0.000 0.000 0.263 74 G C 0.435 175.276 174.900 -0.097 0.000 1.312 74 G CA -0.029 44.999 45.100 -0.119 0.000 0.934 74 G HN 0.830 nan 8.290 nan 0.000 0.577 75 G N -0.158 108.597 108.800 -0.075 0.000 2.433 75 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 75 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 75 G C 1.568 176.453 174.900 -0.024 0.000 1.186 75 G CA 1.417 46.488 45.100 -0.048 0.000 0.779 75 G HN 0.596 nan 8.290 nan 0.000 0.543 76 N N 0.369 119.054 118.700 -0.025 0.000 2.036 76 N HA -0.126 4.615 4.740 0.000 0.000 0.195 76 N C 2.213 177.714 175.510 -0.015 0.000 1.037 76 N CA 1.380 54.423 53.050 -0.012 0.000 0.855 76 N CB -0.274 38.202 38.487 -0.019 0.000 1.033 76 N HN 0.197 nan 8.380 nan 0.000 0.423 77 L N 1.340 122.538 121.223 -0.042 0.000 2.141 77 L HA 0.041 4.381 4.340 0.000 0.000 0.209 77 L C 2.500 179.334 176.870 -0.060 0.000 1.094 77 L CA 1.493 56.298 54.840 -0.060 0.000 0.763 77 L CB -0.994 41.011 42.059 -0.089 0.000 0.908 77 L HN 0.244 nan 8.230 nan 0.000 0.437 78 A N -0.650 122.138 122.820 -0.054 0.000 1.877 78 A HA -0.211 4.109 4.320 0.000 0.000 0.216 78 A C 2.434 180.052 177.584 0.056 0.000 1.186 78 A CA 1.627 53.638 52.037 -0.043 0.000 0.620 78 A CB -0.473 18.489 19.000 -0.064 0.000 0.822 78 A HN 0.404 nan 8.150 nan 0.000 0.443 79 R N -1.095 119.463 120.500 0.096 0.000 2.081 79 R HA -0.084 4.256 4.340 0.000 0.000 0.235 79 R C 2.495 178.905 176.300 0.184 0.000 1.131 79 R CA 1.194 57.431 56.100 0.228 0.000 0.960 79 R CB -0.287 30.125 30.300 0.185 0.000 0.856 79 R HN 0.341 nan 8.270 nan 0.000 0.436 80 R N 0.467 121.016 120.500 0.082 0.000 2.080 80 R HA -0.104 4.236 4.340 0.000 0.000 0.236 80 R C 2.255 178.615 176.300 0.099 0.000 1.137 80 R CA 1.671 57.804 56.100 0.054 0.000 0.943 80 R CB -0.779 29.532 30.300 0.018 0.000 0.846 80 R HN 0.240 nan 8.270 nan 0.000 0.431 81 A N 0.389 123.251 122.820 0.070 0.000 1.892 81 A HA -0.234 4.087 4.320 0.000 0.000 0.218 81 A C 2.003 179.786 177.584 0.331 0.000 1.188 81 A CA 1.700 53.794 52.037 0.095 0.000 0.631 81 A CB -1.056 17.856 19.000 -0.146 0.000 0.822 81 A HN 0.622 nan 8.150 nan 0.000 0.447 82 W N 1.071 122.409 121.300 0.064 0.000 2.355 82 W HA -0.146 4.514 4.660 0.000 0.000 0.309 82 W C 1.795 178.360 176.519 0.078 0.000 1.206 82 W CA 1.808 59.192 57.345 0.066 0.000 1.284 82 W CB -0.523 28.945 29.460 0.014 0.000 1.145 82 W HN 0.502 nan 8.180 nan 0.000 0.502 83 E N -0.283 119.845 120.200 -0.121 0.000 2.338 83 E HA -0.145 4.205 4.350 0.000 0.000 0.197 83 E C 1.715 178.255 176.600 -0.101 0.000 1.007 83 E CA 0.651 56.864 56.400 -0.312 0.000 0.849 83 E CB -0.061 29.487 29.700 -0.253 0.000 0.774 83 E HN 0.064 nan 8.360 nan 0.000 0.506 84 K N -0.521 119.923 120.400 0.073 0.000 2.374 84 K HA 0.086 4.406 4.320 0.000 0.000 0.196 84 K C 0.996 177.632 176.600 0.061 0.000 1.023 84 K CA 0.553 56.912 56.287 0.120 0.000 1.103 84 K CB 1.128 33.808 32.500 0.300 0.000 0.848 84 K HN 0.248 nan 8.250 nan 0.000 0.528 85 G N 0.941 109.793 108.800 0.087 0.000 2.157 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 85 G C -0.366 174.563 174.900 0.048 0.000 0.982 85 G CA -0.177 44.942 45.100 0.032 0.000 0.650 85 G HN 0.185 nan 8.290 nan 0.000 0.527 86 W N 0.094 121.431 121.300 0.061 0.000 2.181 86 W HA 0.569 5.229 4.660 0.000 0.000 0.335 86 W C 1.365 177.915 176.519 0.051 0.000 1.310 86 W CA 0.230 57.603 57.345 0.047 0.000 1.226 86 W CB 0.790 30.266 29.460 0.026 0.000 1.155 86 W HN 0.278 nan 8.180 nan 0.000 0.565 87 A N 2.653 125.632 122.820 0.264 0.000 1.970 87 A HA 0.439 4.759 4.320 0.000 0.000 0.216 87 A C 1.002 178.627 177.584 0.068 0.000 1.170 87 A CA 1.408 53.556 52.037 0.185 0.000 0.645 87 A CB -0.506 18.614 19.000 0.200 0.000 0.816 87 A HN 0.830 nan 8.150 nan 0.000 0.447 88 G N -2.904 105.939 108.800 0.073 0.000 2.368 88 G HA2 0.469 4.430 3.960 0.000 0.000 0.293 88 G HA3 0.469 4.430 3.960 0.000 0.000 0.293 88 G C -1.812 173.016 174.900 -0.120 0.000 1.467 88 G CA -0.054 44.872 45.100 -0.289 0.000 0.804 88 G HN 0.506 nan 8.290 nan 0.000 0.535 89 V N -0.098 119.656 119.914 -0.267 0.000 2.588 89 V HA 0.673 4.793 4.120 0.000 0.000 0.304 89 V C -0.382 175.569 176.094 -0.239 0.000 1.042 89 V CA -0.750 61.419 62.300 -0.218 0.000 0.877 89 V CB 1.725 33.392 31.823 -0.259 0.000 0.996 89 V HN 0.710 nan 8.190 nan 0.000 0.425 90 V N 5.193 124.925 119.914 -0.304 0.000 2.409 90 V HA 0.531 4.651 4.120 0.000 0.000 0.291 90 V C -0.415 175.355 176.094 -0.539 0.000 1.020 90 V CA -0.547 61.428 62.300 -0.543 0.000 0.848 90 V CB 1.989 33.248 31.823 -0.941 0.000 0.990 90 V HN 0.620 nan 8.190 nan 0.000 0.430 91 V N 4.170 123.883 119.914 -0.335 0.000 2.407 91 V HA 0.316 4.436 4.120 0.000 0.000 0.291 91 V C 0.257 176.458 176.094 0.179 0.000 1.018 91 V CA -0.583 61.662 62.300 -0.093 0.000 0.842 91 V CB 1.313 33.109 31.823 -0.045 0.000 0.996 91 V HN 0.949 nan 8.190 nan 0.000 0.426 92 H N 4.416 123.588 119.070 0.171 0.000 2.970 92 H HA 0.542 5.098 4.556 0.000 0.000 0.226 92 H C 0.531 175.983 175.328 0.206 0.000 1.909 92 H CA 0.575 56.837 56.048 0.358 0.000 1.388 92 H CB -0.007 29.997 29.762 0.404 0.000 1.773 92 H HN 0.892 nan 8.280 nan 0.000 0.559 93 G N 0.953 109.823 108.800 0.118 0.000 2.441 93 G HA2 0.405 4.365 3.960 0.000 0.000 0.225 93 G HA3 0.405 4.365 3.960 0.000 0.000 0.225 93 G C -1.724 173.182 174.900 0.011 0.000 1.200 93 G CA -0.120 44.968 45.100 -0.020 0.000 0.947 93 G HN 0.542 nan 8.290 nan 0.000 0.484 94 A N -1.042 121.749 122.820 -0.048 0.000 2.322 94 A HA 1.021 5.341 4.320 0.000 0.000 0.327 94 A C 0.051 177.558 177.584 -0.128 0.000 1.134 94 A CA 0.007 52.002 52.037 -0.070 0.000 0.831 94 A CB 1.562 20.514 19.000 -0.080 0.000 1.288 94 A HN 2.268 nan 8.150 nan 0.000 0.472 95 V N -1.376 118.412 119.914 -0.210 0.000 3.103 95 V HA 0.979 5.099 4.120 0.000 0.000 0.311 95 V C -0.675 175.235 176.094 -0.307 0.000 1.322 95 V CA -0.782 61.351 62.300 -0.277 0.000 1.063 95 V CB 1.656 33.247 31.823 -0.387 0.000 1.090 95 V HN 1.495 nan 8.190 nan 0.000 0.462 96 R N -1.532 118.797 120.500 -0.285 0.000 2.781 96 R HA 0.662 5.002 4.340 0.000 0.000 0.268 96 R C -1.404 174.776 176.300 -0.200 0.000 1.047 96 R CA -0.134 55.829 56.100 -0.228 0.000 0.925 96 R CB 0.931 31.144 30.300 -0.144 0.000 1.246 96 R HN 0.691 nan 8.270 nan 0.000 0.456 97 D N -0.402 119.918 120.400 -0.132 0.000 2.739 97 D HA -0.134 4.506 4.640 0.000 0.000 0.240 97 D C 0.405 176.654 176.300 -0.085 0.000 1.114 97 D CA 1.324 55.270 54.000 -0.090 0.000 0.695 97 D CB -1.665 39.085 40.800 -0.082 0.000 1.078 97 D HN 0.740 nan 8.370 nan 0.000 0.434 98 T N -0.248 114.261 114.554 -0.075 0.000 2.649 98 T HA -0.290 4.060 4.350 0.000 0.000 0.268 98 T C 1.803 176.533 174.700 0.050 0.000 1.036 98 T CA 1.995 64.108 62.100 0.022 0.000 1.157 98 T CB -0.034 68.905 68.868 0.118 0.000 0.861 98 T HN 0.568 nan 8.240 nan 0.000 0.445 99 E N 0.431 120.643 120.200 0.019 0.000 2.110 99 E HA -0.165 4.186 4.350 0.000 0.000 0.193 99 E C 2.124 178.722 176.600 -0.003 0.000 0.988 99 E CA 1.236 57.643 56.400 0.012 0.000 0.804 99 E CB 0.014 29.717 29.700 0.004 0.000 0.745 99 E HN 0.592 nan 8.360 nan 0.000 0.458 100 E N 0.112 120.302 120.200 -0.016 0.000 2.112 100 E HA -0.104 4.246 4.350 0.000 0.000 0.190 100 E C 2.228 178.806 176.600 -0.036 0.000 0.979 100 E CA 0.644 57.029 56.400 -0.024 0.000 0.814 100 E CB 0.049 29.733 29.700 -0.027 0.000 0.762 100 E HN 0.318 nan 8.360 nan 0.000 0.460 101 L N 0.672 121.872 121.223 -0.039 0.000 2.042 101 L HA -0.181 4.159 4.340 0.000 0.000 0.210 101 L C 2.598 179.445 176.870 -0.037 0.000 1.076 101 L CA 0.984 55.798 54.840 -0.044 0.000 0.749 101 L CB -0.416 41.620 42.059 -0.039 0.000 0.893 101 L HN 0.059 nan 8.230 nan 0.000 0.432 102 R N 0.596 121.096 120.500 -0.001 0.000 2.200 102 R HA -0.161 4.179 4.340 0.000 0.000 0.234 102 R C 1.926 178.181 176.300 -0.076 0.000 1.127 102 R CA 1.203 57.291 56.100 -0.020 0.000 0.989 102 R CB -0.264 30.038 30.300 0.005 0.000 0.869 102 R HN 0.299 nan 8.270 nan 0.000 0.459 103 E N -0.403 119.744 120.200 -0.088 0.000 2.299 103 E HA 0.034 4.384 4.350 0.000 0.000 0.193 103 E C -0.044 176.406 176.600 -0.250 0.000 0.998 103 E CA 0.379 56.703 56.400 -0.126 0.000 0.851 103 E CB 0.080 29.734 29.700 -0.076 0.000 0.795 103 E HN 0.086 nan 8.360 nan 0.000 0.492 104 V N 4.921 124.670 119.914 -0.275 0.000 2.439 104 V HA 0.054 4.174 4.120 0.000 0.000 0.271 104 V C -1.859 173.904 176.094 -0.552 0.000 1.040 104 V CA -0.955 61.050 62.300 -0.492 0.000 1.002 104 V CB 0.703 32.358 31.823 -0.280 0.000 1.000 104 V HN 0.022 nan 8.190 nan 0.000 0.477 105 P HA 0.124 nan 4.420 nan 0.000 0.262 105 P C -0.232 176.823 177.300 -0.409 0.000 1.647 105 P CA 0.474 63.245 63.100 -0.550 0.000 0.865 105 P CB -0.353 31.024 31.700 -0.538 0.000 1.834 106 I N -4.583 115.777 120.570 -0.350 0.000 3.264 106 I HA 0.779 4.949 4.170 0.000 0.000 0.315 106 I C -0.228 175.657 176.117 -0.385 0.000 1.154 106 I CA -1.753 59.387 61.300 -0.267 0.000 0.962 106 I CB 1.762 39.661 38.000 -0.168 0.000 1.265 106 I HN -0.175 nan 8.210 nan 0.000 0.463 107 G N 2.499 110.875 108.800 -0.707 0.000 2.364 107 G HA2 0.572 4.532 3.960 0.000 0.000 0.267 107 G HA3 0.572 4.532 3.960 0.000 0.000 0.267 107 G C -0.874 173.526 174.900 -0.833 0.000 1.233 107 G CA -0.419 43.893 45.100 -1.313 0.000 0.885 107 G HN 0.529 nan 8.290 nan 0.000 0.490 108 L N 3.391 124.351 121.223 -0.438 0.000 2.518 108 L HA 0.360 4.700 4.340 0.000 0.000 0.262 108 L C -0.469 176.391 176.870 -0.017 0.000 0.982 108 L CA -0.373 54.343 54.840 -0.206 0.000 0.873 108 L CB 1.429 43.420 42.059 -0.114 0.000 1.198 108 L HN 0.274 nan 8.230 nan 0.000 0.427 109 L N 2.830 124.029 121.223 -0.040 0.000 2.334 109 L HA 0.991 5.331 4.340 0.000 0.000 0.276 109 L C -0.032 176.901 176.870 0.105 0.000 1.014 109 L CA -0.518 54.351 54.840 0.048 0.000 0.815 109 L CB 1.972 43.951 42.059 -0.133 0.000 1.268 109 L HN 0.661 nan 8.230 nan 0.000 0.428 110 A N 1.995 125.047 122.820 0.386 0.000 2.612 110 A HA 0.564 4.885 4.320 0.000 0.000 0.293 110 A C 0.179 178.071 177.584 0.513 0.000 1.075 110 A CA -0.609 51.680 52.037 0.421 0.000 0.680 110 A CB 1.195 20.330 19.000 0.226 0.000 1.279 110 A HN 0.689 nan 8.150 nan 0.000 0.411 111 L N 0.203 121.646 121.223 0.366 0.000 2.093 111 L HA 0.262 4.602 4.340 0.000 0.000 0.208 111 L C 1.182 178.168 176.870 0.193 0.000 1.085 111 L CA 1.849 56.802 54.840 0.189 0.000 0.755 111 L CB -0.358 41.752 42.059 0.084 0.000 0.904 111 L HN 0.972 nan 8.230 nan 0.000 0.435 112 A N -1.363 121.595 122.820 0.229 0.000 2.564 112 A HA 0.755 5.075 4.320 0.000 0.000 0.291 112 A C -1.616 176.058 177.584 0.151 0.000 1.102 112 A CA -0.089 52.092 52.037 0.238 0.000 0.660 112 A CB 0.625 19.691 19.000 0.110 0.000 1.283 112 A HN -0.026 nan 8.150 nan 0.000 0.430 113 A N -0.184 122.717 122.820 0.137 0.000 2.312 113 A HA 0.859 5.179 4.320 0.000 0.000 0.326 113 A C -0.106 177.453 177.584 -0.042 0.000 1.172 113 A CA -0.021 51.971 52.037 -0.074 0.000 0.821 113 A CB 1.117 20.099 19.000 -0.031 0.000 1.166 113 A HN 1.597 nan 8.150 nan 0.000 0.493 114 T N 2.194 116.696 114.554 -0.087 0.000 2.933 114 T HA 0.556 4.906 4.350 0.000 0.000 0.305 114 T C -2.185 172.471 174.700 -0.073 0.000 1.092 114 T CA -1.127 60.935 62.100 -0.064 0.000 1.008 114 T CB 1.570 70.399 68.868 -0.066 0.000 1.102 114 T HN 0.333 nan 8.240 nan 0.000 0.469 115 P HA -0.019 nan 4.420 nan 0.000 0.210 115 P C -0.198 177.066 177.300 -0.059 0.000 1.185 115 P CA 1.078 64.147 63.100 -0.052 0.000 0.924 115 P CB 0.083 31.760 31.700 -0.038 0.000 0.786 116 K N 1.319 121.685 120.400 -0.057 0.000 2.485 116 K HA -0.003 4.317 4.320 0.000 0.000 0.277 116 K C 0.680 177.237 176.600 -0.072 0.000 0.990 116 K CA 0.305 56.556 56.287 -0.060 0.000 0.994 116 K CB 0.113 32.578 32.500 -0.059 0.000 0.906 116 K HN 0.227 nan 8.250 nan 0.000 0.488 117 K N 0.628 120.989 120.400 -0.065 0.000 2.154 117 K HA 0.219 4.539 4.320 0.000 0.000 0.264 117 K C -0.288 176.267 176.600 -0.075 0.000 1.008 117 K CA -0.593 55.653 56.287 -0.069 0.000 0.937 117 K CB 1.064 33.530 32.500 -0.056 0.000 1.002 117 K HN 0.259 nan 8.250 nan 0.000 0.469 118 S N 0.272 115.924 115.700 -0.081 0.000 2.655 118 S HA 0.407 4.877 4.470 0.000 0.000 0.265 118 S C -0.000 174.561 174.600 -0.064 0.000 1.240 118 S CA -0.691 57.457 58.200 -0.088 0.000 0.986 118 S CB 1.119 64.261 63.200 -0.097 0.000 0.985 118 S HN 0.777 nan 8.310 nan 0.000 0.562 119 A N 0.569 123.354 122.820 -0.059 0.000 2.332 119 A HA 0.476 4.796 4.320 0.000 0.000 0.258 119 A C -0.117 177.450 177.584 -0.029 0.000 1.087 119 A CA -0.275 51.740 52.037 -0.037 0.000 0.802 119 A CB 0.105 19.089 19.000 -0.026 0.000 1.042 119 A HN 0.722 nan 8.150 nan 0.000 0.489 120 K N 0.792 121.180 120.400 -0.020 0.000 3.205 120 K HA 0.194 4.514 4.320 0.000 0.000 0.202 120 K C 0.030 176.626 176.600 -0.007 0.000 1.160 120 K CA -0.171 56.106 56.287 -0.016 0.000 0.995 120 K CB 0.728 33.217 32.500 -0.018 0.000 1.041 120 K HN 0.628 nan 8.250 nan 0.000 0.507 121 E N -0.411 119.788 120.200 -0.001 0.000 2.052 121 E HA 0.134 4.484 4.350 0.000 0.000 0.192 121 E C 1.198 177.803 176.600 0.009 0.000 0.958 121 E CA 1.059 57.463 56.400 0.006 0.000 0.835 121 E CB 0.257 29.964 29.700 0.011 0.000 0.811 121 E HN 0.423 nan 8.360 nan 0.000 0.462 122 G N 1.442 110.250 108.800 0.013 0.000 2.407 122 G HA2 -0.143 3.817 3.960 0.000 0.000 0.210 122 G HA3 -0.143 3.817 3.960 0.000 0.000 0.210 122 G C 0.103 175.018 174.900 0.025 0.000 1.015 122 G CA -0.097 45.013 45.100 0.016 0.000 0.807 122 G HN 0.086 nan 8.290 nan 0.000 0.539 123 K N 0.687 121.106 120.400 0.032 0.000 2.258 123 K HA 0.558 4.878 4.320 0.000 0.000 0.264 123 K C 0.698 177.327 176.600 0.049 0.000 1.007 123 K CA 0.999 57.311 56.287 0.042 0.000 0.941 123 K CB 0.639 33.172 32.500 0.054 0.000 0.966 123 K HN 1.407 nan 8.250 nan 0.000 0.480 124 G N 1.818 110.648 108.800 0.049 0.000 2.355 124 G HA2 -0.031 3.930 3.960 0.000 0.000 0.619 124 G HA3 -0.031 3.930 3.960 0.000 0.000 0.619 124 G C -1.815 173.113 174.900 0.046 0.000 1.337 124 G CA -0.945 44.188 45.100 0.055 0.000 0.993 124 G HN 0.565 nan 8.290 nan 0.000 0.599 125 E N -1.113 119.117 120.200 0.049 0.000 2.266 125 E HA 0.637 4.988 4.350 0.000 0.000 0.268 125 E C -0.224 176.407 176.600 0.051 0.000 0.879 125 E CA -0.961 55.465 56.400 0.044 0.000 0.762 125 E CB 2.837 32.560 29.700 0.038 0.000 1.199 125 E HN 0.508 nan 8.360 nan 0.000 0.422 126 V N 1.554 121.497 119.914 0.049 0.000 2.834 126 V HA 0.160 4.280 4.120 0.000 0.000 0.313 126 V C -0.004 176.123 176.094 0.055 0.000 1.060 126 V CA -0.833 61.502 62.300 0.059 0.000 0.989 126 V CB 1.311 33.172 31.823 0.063 0.000 1.041 126 V HN 0.815 nan 8.190 nan 0.000 0.459 127 D N 0.685 121.123 120.400 0.065 0.000 2.720 127 D HA -0.146 4.494 4.640 0.000 0.000 0.229 127 D C -0.221 176.100 176.300 0.036 0.000 1.198 127 D CA 1.080 55.113 54.000 0.055 0.000 0.639 127 D CB -0.817 40.015 40.800 0.053 0.000 1.003 127 D HN 0.645 nan 8.370 nan 0.000 0.411 128 V N -4.311 115.621 119.914 0.031 0.000 2.960 128 V HA 0.742 4.862 4.120 0.000 0.000 0.315 128 V C -2.603 173.492 176.094 0.002 0.000 1.087 128 V CA -2.425 59.885 62.300 0.017 0.000 0.982 128 V CB 2.261 34.096 31.823 0.020 0.000 1.039 128 V HN -0.272 nan 8.190 nan 0.000 0.437 129 P HA 0.325 nan 4.420 nan 0.000 0.266 129 P C -0.760 176.517 177.300 -0.038 0.000 1.195 129 P CA 0.335 63.418 63.100 -0.028 0.000 0.768 129 P CB 0.363 32.051 31.700 -0.021 0.000 0.838 130 L N 2.586 123.760 121.223 -0.080 0.000 2.286 130 L HA 0.620 4.960 4.340 0.000 0.000 0.265 130 L C 0.328 177.137 176.870 -0.101 0.000 1.012 130 L CA -0.856 53.928 54.840 -0.093 0.000 0.818 130 L CB 1.828 43.782 42.059 -0.174 0.000 1.337 130 L HN 0.206 nan 8.230 nan 0.000 0.438 131 K N 1.072 121.430 120.400 -0.070 0.000 2.690 131 K HA 0.525 4.845 4.320 0.000 0.000 0.243 131 K C -1.927 174.644 176.600 -0.049 0.000 0.982 131 K CA -0.315 55.937 56.287 -0.059 0.000 0.955 131 K CB 1.636 34.122 32.500 -0.024 0.000 1.185 131 K HN 0.311 nan 8.250 nan 0.000 0.467 132 V N 5.878 125.733 119.914 -0.100 0.000 2.409 132 V HA 0.313 4.433 4.120 0.000 0.000 0.291 132 V C 0.537 176.572 176.094 -0.098 0.000 1.020 132 V CA -0.886 61.327 62.300 -0.144 0.000 0.848 132 V CB 1.272 33.026 31.823 -0.115 0.000 0.990 132 V HN 0.851 nan 8.190 nan 0.000 0.430 133 L N 4.759 125.924 121.223 -0.098 0.000 3.742 133 L HA -0.264 4.076 4.340 0.000 0.000 0.431 133 L C 1.387 178.248 176.870 -0.016 0.000 1.220 133 L CA 0.709 55.525 54.840 -0.040 0.000 0.863 133 L CB -1.706 40.327 42.059 -0.043 0.000 1.751 133 L HN 1.198 nan 8.230 nan 0.000 0.922 134 G N -1.768 107.023 108.800 -0.015 0.000 2.148 134 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 134 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 134 G C 0.057 174.947 174.900 -0.015 0.000 0.981 134 G CA 0.123 45.217 45.100 -0.010 0.000 0.670 134 G HN 0.391 nan 8.290 nan 0.000 0.528 135 V N 0.243 120.141 119.914 -0.028 0.000 2.555 135 V HA 0.476 4.596 4.120 0.000 0.000 0.302 135 V C 0.267 176.319 176.094 -0.071 0.000 1.038 135 V CA -0.973 61.307 62.300 -0.035 0.000 0.887 135 V CB 1.955 33.768 31.823 -0.017 0.000 0.991 135 V HN 0.337 nan 8.190 nan 0.000 0.434 136 E N 2.362 122.522 120.200 -0.066 0.000 2.229 136 E HA 0.373 4.724 4.350 0.000 0.000 0.283 136 E C -1.118 175.403 176.600 -0.131 0.000 1.030 136 E CA -0.306 56.041 56.400 -0.088 0.000 0.836 136 E CB 1.784 31.451 29.700 -0.056 0.000 1.068 136 E HN 0.447 nan 8.360 nan 0.000 0.401 137 V N 6.165 125.956 119.914 -0.205 0.000 2.311 137 V HA 0.239 4.359 4.120 0.000 0.000 0.275 137 V C -0.081 175.916 176.094 -0.162 0.000 1.022 137 V CA -0.481 61.651 62.300 -0.280 0.000 0.830 137 V CB 0.364 31.814 31.823 -0.621 0.000 1.012 137 V HN 0.513 nan 8.190 nan 0.000 0.452 138 L N 7.025 128.192 121.223 -0.094 0.000 2.307 138 L HA 0.499 4.840 4.340 0.000 0.000 0.284 138 L C -2.397 174.463 176.870 -0.016 0.000 1.023 138 L CA -1.965 52.847 54.840 -0.046 0.000 0.810 138 L CB 2.074 44.115 42.059 -0.030 0.000 1.231 138 L HN 0.352 nan 8.230 nan 0.000 0.423 139 P HA 0.035 nan 4.420 nan 0.000 0.264 139 P C 0.784 178.101 177.300 0.029 0.000 1.183 139 P CA 0.797 63.913 63.100 0.025 0.000 0.763 139 P CB 0.759 32.475 31.700 0.027 0.000 0.807 140 G N 1.371 110.198 108.800 0.045 0.000 2.217 140 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 140 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 140 G C 0.504 175.442 174.900 0.064 0.000 0.990 140 G CA 0.073 45.202 45.100 0.048 0.000 0.627 140 G HN 0.578 nan 8.290 nan 0.000 0.522 141 S N -0.162 115.572 115.700 0.058 0.000 2.600 141 S HA 0.606 5.076 4.470 0.000 0.000 0.265 141 S C -0.423 174.261 174.600 0.140 0.000 1.325 141 S CA -0.123 58.122 58.200 0.074 0.000 1.002 141 S CB 1.131 64.352 63.200 0.034 0.000 0.921 141 S HN 0.634 nan 8.310 nan 0.000 0.554 142 F N 2.076 122.014 119.950 -0.019 0.000 2.388 142 F HA 0.512 5.039 4.527 0.000 0.000 0.358 142 F C -0.493 175.303 175.800 -0.005 0.000 1.122 142 F CA -0.822 57.172 58.000 -0.010 0.000 1.056 142 F CB 0.505 39.483 39.000 -0.036 0.000 1.155 142 F HN 0.398 nan 8.300 nan 0.000 0.461 143 L N 7.275 128.277 121.223 -0.369 0.000 2.312 143 L HA 0.583 4.923 4.340 0.000 0.000 0.281 143 L C -1.632 174.988 176.870 -0.417 0.000 1.070 143 L CA -0.813 53.875 54.840 -0.252 0.000 0.805 143 L CB 1.215 43.208 42.059 -0.111 0.000 1.174 143 L HN 0.699 nan 8.230 nan 0.000 0.434 144 L N 5.109 126.194 121.223 -0.230 0.000 2.362 144 L HA 0.836 5.176 4.340 0.000 0.000 0.275 144 L C -0.736 175.951 176.870 -0.305 0.000 0.998 144 L CA -0.003 54.705 54.840 -0.220 0.000 0.820 144 L CB 1.795 43.843 42.059 -0.018 0.000 1.270 144 L HN 0.741 nan 8.230 nan 0.000 0.415 145 A N 2.940 125.464 122.820 -0.494 0.000 2.449 145 A HA 0.846 5.166 4.320 0.000 0.000 0.302 145 A C -1.684 175.689 177.584 -0.351 0.000 1.048 145 A CA -0.368 51.340 52.037 -0.548 0.000 0.708 145 A CB 1.424 19.736 19.000 -1.147 0.000 1.274 145 A HN 0.725 nan 8.150 nan 0.000 0.410 146 D N -0.279 120.022 120.400 -0.163 0.000 2.838 146 D HA 0.203 4.843 4.640 0.000 0.000 0.334 146 D C 0.726 177.021 176.300 -0.007 0.000 1.315 146 D CA 0.077 54.044 54.000 -0.055 0.000 0.917 146 D CB -0.067 40.714 40.800 -0.032 0.000 1.435 146 D HN 0.365 nan 8.370 nan 0.000 0.517 147 E N -0.088 120.118 120.200 0.011 0.000 2.267 147 E HA -0.204 4.146 4.350 0.000 0.000 0.197 147 E C -0.069 176.543 176.600 0.020 0.000 0.998 147 E CA 1.239 57.650 56.400 0.019 0.000 0.830 147 E CB -0.372 29.336 29.700 0.014 0.000 0.751 147 E HN 0.471 nan 8.360 nan 0.000 0.491 148 D N 0.799 121.208 120.400 0.016 0.000 2.339 148 D HA 0.207 4.847 4.640 0.000 0.000 0.217 148 D C 1.016 177.336 176.300 0.034 0.000 1.050 148 D CA 0.946 54.959 54.000 0.022 0.000 0.856 148 D CB 0.910 41.720 40.800 0.017 0.000 0.922 148 D HN 0.383 nan 8.370 nan 0.000 0.518 149 G N 0.193 109.016 108.800 0.037 0.000 2.341 149 G HA2 -0.089 3.871 3.960 0.000 0.000 0.196 149 G HA3 -0.089 3.871 3.960 0.000 0.000 0.196 149 G C -1.342 173.568 174.900 0.017 0.000 1.231 149 G CA -0.805 44.334 45.100 0.064 0.000 1.155 149 G HN 0.120 nan 8.290 nan 0.000 0.529 150 L N -0.219 121.030 121.223 0.042 0.000 2.370 150 L HA 0.853 5.193 4.340 0.000 0.000 0.266 150 L C -0.922 175.962 176.870 0.024 0.000 1.002 150 L CA -0.990 53.849 54.840 -0.003 0.000 0.818 150 L CB 1.990 44.067 42.059 0.029 0.000 1.325 150 L HN 0.674 nan 8.230 nan 0.000 0.418 151 L N 3.222 124.445 121.223 -0.001 0.000 2.406 151 L HA 0.530 4.871 4.340 0.000 0.000 0.272 151 L C -1.217 175.670 176.870 0.028 0.000 0.980 151 L CA -0.073 54.785 54.840 0.030 0.000 0.831 151 L CB 1.695 43.783 42.059 0.048 0.000 1.253 151 L HN 0.432 nan 8.230 nan 0.000 0.406 152 L N 6.407 127.650 121.223 0.034 0.000 2.265 152 L HA 0.506 4.846 4.340 0.000 0.000 0.289 152 L C -0.700 176.187 176.870 0.028 0.000 1.033 152 L CA -0.304 54.553 54.840 0.029 0.000 0.814 152 L CB 1.071 43.134 42.059 0.006 0.000 1.203 152 L HN 0.529 nan 8.230 nan 0.000 0.423 153 L N 5.413 126.667 121.223 0.052 0.000 2.334 153 L HA 0.473 4.813 4.340 0.000 0.000 0.273 153 L C -1.438 175.429 176.870 -0.005 0.000 1.013 153 L CA -1.546 53.284 54.840 -0.018 0.000 0.816 153 L CB 2.404 44.418 42.059 -0.075 0.000 1.278 153 L HN 0.346 nan 8.230 nan 0.000 0.431 154 P HA -0.001 nan 4.420 nan 0.000 0.233 154 P C -0.293 176.968 177.300 -0.066 0.000 1.167 154 P CA 0.891 63.961 63.100 -0.051 0.000 0.770 154 P CB 0.710 32.371 31.700 -0.064 0.000 0.837 155 E N -0.510 119.608 120.200 -0.136 0.000 2.354 155 E HA 0.347 4.697 4.350 0.000 0.000 0.283 155 E C -2.907 173.480 176.600 -0.355 0.000 0.938 155 E CA -2.326 53.959 56.400 -0.192 0.000 0.777 155 E CB 1.516 31.109 29.700 -0.179 0.000 1.222 155 E HN -0.091 nan 8.360 nan 0.000 0.423 156 P HA 0.088 nan 4.420 nan 0.000 0.265 156 P C -2.369 174.623 177.300 -0.513 0.000 1.187 156 P CA -0.616 61.833 63.100 -1.083 0.000 0.766 156 P CB -0.196 30.856 31.700 -1.081 0.000 0.820 157 P HA 0.055 nan 4.420 nan 0.000 0.268 157 P C -0.089 177.165 177.300 -0.076 0.000 1.208 157 P CA 0.197 63.246 63.100 -0.085 0.000 0.777 157 P CB 0.460 32.181 31.700 0.036 0.000 0.875 158 S N 0.173 115.876 115.700 0.006 0.000 2.837 158 S HA 0.834 5.304 4.470 0.000 0.000 0.314 158 S C 0.616 175.224 174.600 0.013 0.000 1.098 158 S CA 0.029 58.224 58.200 -0.008 0.000 0.903 158 S CB 1.528 64.724 63.200 -0.006 0.000 1.310 158 S HN 0.635 nan 8.310 nan 0.000 0.581 159 G N -1.123 107.680 108.800 0.005 0.000 3.743 159 G HA2 -0.030 3.930 3.960 0.000 0.000 0.220 159 G HA3 -0.030 3.930 3.960 0.000 0.000 0.220 159 G C 0.710 175.610 174.900 0.001 0.000 0.914 159 G CA 0.226 45.330 45.100 0.005 0.000 0.851 159 G HN 0.751 nan 8.290 nan 0.000 0.573 160 V N 1.134 121.046 119.914 -0.003 0.000 2.217 160 V HA -0.020 4.101 4.120 0.000 0.000 0.248 160 V C 1.526 177.618 176.094 -0.003 0.000 1.050 160 V CA 2.681 64.979 62.300 -0.004 0.000 1.007 160 V CB -0.351 31.467 31.823 -0.008 0.000 0.639 160 V HN 0.624 nan 8.190 nan 0.000 0.452 161 R N 0.000 120.498 120.500 -0.003 0.000 2.786 161 R HA 0.000 4.340 4.340 0.000 0.000 0.208 161 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 161 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535