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 1mbm_1_B DATA FIRST_RESID 7 DATA SEQUENCE KARGNVGFVA GSSYGTGSVW TRNNEVVVLT ASHVVGRANM ATLKIGDAML DATA SEQUENCE TLTFKKNGDF AEAVTTQSEL PGNWPQLHFA QPTTGPASWC TATGDEEGLL DATA SEQUENCE SGEVCLAWTT SGDSGSAVVQ GDAVVGVHTG SNTSGVAYVT TPSGKLLGAD DATA SEQUENCE TVTLSSLSKH FTGPLTSIPK DIPDNIIADV DAVPRSLAML ID 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.627 176.600 0.045 0.000 0.988 7 K CA 0.000 56.310 56.287 0.039 0.000 0.838 7 K CB 0.000 32.519 32.500 0.032 0.000 1.064 8 A N 3.449 126.300 122.820 0.052 0.000 2.445 8 A HA 0.451 4.771 4.320 -0.001 0.000 0.242 8 A C -0.203 177.407 177.584 0.044 0.000 1.075 8 A CA -0.063 52.006 52.037 0.053 0.000 0.777 8 A CB 0.233 19.271 19.000 0.064 0.000 1.013 8 A HN 0.735 nan 8.150 nan 0.000 0.493 9 R N 1.022 121.543 120.500 0.036 0.000 2.734 9 R HA 0.210 4.550 4.340 -0.001 0.000 0.266 9 R C 1.564 177.874 176.300 0.018 0.000 1.044 9 R CA 0.456 56.569 56.100 0.020 0.000 1.128 9 R CB 0.278 30.581 30.300 0.006 0.000 1.010 9 R HN 0.836 nan 8.270 nan 0.000 0.461 10 G N 1.441 110.249 108.800 0.014 0.000 2.498 10 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 10 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 10 G C 0.856 175.811 174.900 0.092 0.000 1.119 10 G CA 0.653 45.772 45.100 0.031 0.000 0.766 10 G HN 0.769 nan 8.290 nan 0.000 0.552 11 N N -0.182 118.538 118.700 0.034 0.000 2.203 11 N HA 0.027 4.766 4.740 -0.001 0.000 0.207 11 N C 0.406 175.845 175.510 -0.118 0.000 1.130 11 N CA 0.052 53.122 53.050 0.034 0.000 0.861 11 N CB 0.302 38.664 38.487 -0.207 0.000 1.005 11 N HN 0.231 nan 8.380 nan 0.000 0.507 12 V N -0.932 118.954 119.914 -0.046 0.000 2.539 12 V HA 0.916 5.035 4.120 -0.001 0.000 0.292 12 V C 0.259 176.364 176.094 0.018 0.000 1.045 12 V CA -0.110 62.166 62.300 -0.040 0.000 0.945 12 V CB 1.058 32.870 31.823 -0.017 0.000 0.993 12 V HN 0.239 nan 8.190 nan 0.000 0.464 13 G N 3.746 112.549 108.800 0.006 0.000 2.949 13 G HA2 0.664 4.623 3.960 -0.001 0.000 0.285 13 G HA3 0.664 4.623 3.960 -0.001 0.000 0.285 13 G C -1.716 173.228 174.900 0.073 0.000 1.395 13 G CA -0.866 44.288 45.100 0.089 0.000 0.901 13 G HN 0.658 nan 8.290 nan 0.000 0.519 14 F N 0.300 120.266 119.950 0.027 0.000 2.399 14 F HA 0.567 5.094 4.527 -0.001 0.000 0.334 14 F C 0.602 176.420 175.800 0.029 0.000 1.097 14 F CA -0.318 57.704 58.000 0.036 0.000 1.076 14 F CB 2.156 41.185 39.000 0.049 0.000 1.162 14 F HN 0.312 nan 8.300 nan 0.000 0.495 15 V N 0.839 120.827 119.914 0.122 0.000 2.789 15 V HA 0.982 5.101 4.120 -0.001 0.000 0.311 15 V C -1.055 175.077 176.094 0.064 0.000 1.073 15 V CA -1.015 61.326 62.300 0.068 0.000 0.921 15 V CB 1.231 33.027 31.823 -0.044 0.000 1.009 15 V HN 0.984 nan 8.190 nan 0.000 0.426 16 A N 2.440 125.287 122.820 0.044 0.000 2.408 16 A HA 0.991 5.310 4.320 -0.001 0.000 0.295 16 A C 0.154 177.701 177.584 -0.061 0.000 1.040 16 A CA 0.156 52.185 52.037 -0.014 0.000 0.707 16 A CB 1.630 20.654 19.000 0.038 0.000 1.235 16 A HN 1.774 nan 8.150 nan 0.000 0.418 17 G N -0.139 108.587 108.800 -0.122 0.000 2.710 17 G HA2 0.346 4.305 3.960 -0.001 0.000 0.198 17 G HA3 0.346 4.305 3.960 -0.001 0.000 0.198 17 G C 1.183 176.003 174.900 -0.134 0.000 1.797 17 G CA 1.032 46.068 45.100 -0.106 0.000 0.759 17 G HN 0.958 nan 8.290 nan 0.000 0.808 18 S N -0.721 114.900 115.700 -0.132 0.000 2.496 18 S HA 0.342 4.812 4.470 -0.001 0.000 0.224 18 S C 0.885 175.378 174.600 -0.178 0.000 0.996 18 S CA 1.156 59.282 58.200 -0.123 0.000 0.927 18 S CB -0.247 62.910 63.200 -0.073 0.000 0.774 18 S HN 0.505 nan 8.310 nan 0.000 0.524 19 S N -1.311 114.253 115.700 -0.226 0.000 2.794 19 S HA 0.649 5.119 4.470 -0.001 0.000 0.299 19 S C -2.135 172.259 174.600 -0.342 0.000 1.179 19 S CA -0.707 57.323 58.200 -0.284 0.000 0.838 19 S CB 0.533 63.684 63.200 -0.082 0.000 1.206 19 S HN 0.271 nan 8.310 nan 0.000 0.523 20 Y N 0.735 121.050 120.300 0.025 0.000 2.335 20 Y HA 0.669 5.219 4.550 -0.001 0.000 0.339 20 Y C 0.954 176.850 175.900 -0.008 0.000 0.987 20 Y CA -0.193 57.940 58.100 0.054 0.000 1.140 20 Y CB 1.308 39.843 38.460 0.123 0.000 1.173 20 Y HN 0.796 nan 8.280 nan 0.000 0.486 21 G N 0.831 109.662 108.800 0.051 0.000 2.975 21 G HA2 0.633 4.592 3.960 -0.001 0.000 0.291 21 G HA3 0.633 4.592 3.960 -0.001 0.000 0.291 21 G C -1.210 173.568 174.900 -0.205 0.000 1.334 21 G CA -0.922 44.130 45.100 -0.080 0.000 0.843 21 G HN 0.355 nan 8.290 nan 0.000 0.548 22 T N -0.945 113.491 114.554 -0.196 0.000 2.918 22 T HA 0.758 5.107 4.350 -0.001 0.000 0.286 22 T C 0.112 174.730 174.700 -0.136 0.000 1.026 22 T CA 0.096 62.060 62.100 -0.227 0.000 1.031 22 T CB 1.725 70.491 68.868 -0.170 0.000 1.046 22 T HN 1.030 nan 8.240 nan 0.000 0.479 23 G N 0.490 109.231 108.800 -0.099 0.000 2.725 23 G HA2 0.711 4.670 3.960 -0.001 0.000 0.288 23 G HA3 0.711 4.670 3.960 -0.001 0.000 0.288 23 G C -1.272 173.618 174.900 -0.016 0.000 1.399 23 G CA -0.814 44.261 45.100 -0.041 0.000 0.859 23 G HN 0.944 nan 8.290 nan 0.000 0.479 24 S N -1.569 114.146 115.700 0.025 0.000 2.541 24 S HA 0.737 5.207 4.470 -0.001 0.000 0.271 24 S C -1.224 173.254 174.600 -0.203 0.000 1.133 24 S CA -0.710 57.451 58.200 -0.065 0.000 0.876 24 S CB 1.802 65.079 63.200 0.129 0.000 1.105 24 S HN 0.917 nan 8.310 nan 0.000 0.470 25 V N 1.786 121.325 119.914 -0.626 0.000 2.513 25 V HA 0.716 4.836 4.120 -0.001 0.000 0.299 25 V C -1.077 174.501 176.094 -0.860 0.000 1.035 25 V CA -0.399 61.434 62.300 -0.777 0.000 0.889 25 V CB 0.882 31.835 31.823 -1.450 0.000 0.988 25 V HN 0.989 nan 8.190 nan 0.000 0.440 26 W N 0.783 121.940 121.300 -0.238 0.000 3.040 26 W HA 0.705 5.364 4.660 -0.001 0.000 0.344 26 W C -0.240 176.295 176.519 0.028 0.000 1.201 26 W CA -0.686 56.650 57.345 -0.016 0.000 1.119 26 W CB 1.506 30.946 29.460 -0.033 0.000 1.478 26 W HN 0.316 nan 8.180 nan 0.000 0.586 27 T N 2.167 116.939 114.554 0.362 0.000 2.829 27 T HA 0.561 4.910 4.350 -0.001 0.000 0.280 27 T C -0.991 173.799 174.700 0.149 0.000 0.999 27 T CA -0.755 61.488 62.100 0.238 0.000 0.983 27 T CB 1.131 70.139 68.868 0.234 0.000 0.968 27 T HN 0.378 nan 8.240 nan 0.000 0.446 28 R N 3.625 124.181 120.500 0.092 0.000 2.797 28 R HA 0.170 4.510 4.340 -0.001 0.000 0.274 28 R C -0.869 175.453 176.300 0.036 0.000 1.652 28 R CA -0.444 55.680 56.100 0.040 0.000 1.175 28 R CB 0.040 30.343 30.300 0.005 0.000 1.283 28 R HN 0.757 nan 8.270 nan 0.000 0.513 29 N N 3.477 122.198 118.700 0.034 0.000 2.586 29 N HA -0.249 4.491 4.740 -0.001 0.000 0.282 29 N C -0.667 174.863 175.510 0.033 0.000 1.171 29 N CA 1.182 54.248 53.050 0.028 0.000 0.733 29 N CB -0.751 37.746 38.487 0.017 0.000 0.910 29 N HN 0.944 nan 8.380 nan 0.000 0.548 30 N N -0.649 118.076 118.700 0.042 0.000 2.708 30 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 30 N C -0.497 175.041 175.510 0.048 0.000 1.097 30 N CA 1.637 54.714 53.050 0.044 0.000 0.710 30 N CB -0.304 38.202 38.487 0.031 0.000 1.032 30 N HN 0.843 nan 8.380 nan 0.000 0.551 31 E N -0.211 120.024 120.200 0.058 0.000 2.321 31 E HA 0.343 4.693 4.350 -0.001 0.000 0.281 31 E C -1.453 175.186 176.600 0.065 0.000 0.910 31 E CA -0.644 55.785 56.400 0.050 0.000 0.770 31 E CB 2.023 31.743 29.700 0.032 0.000 1.225 31 E HN -0.006 nan 8.360 nan 0.000 0.417 32 V N 4.619 124.565 119.914 0.052 0.000 2.539 32 V HA 0.638 4.757 4.120 -0.001 0.000 0.292 32 V C -0.945 175.137 176.094 -0.021 0.000 1.045 32 V CA -0.286 62.029 62.300 0.026 0.000 0.945 32 V CB 1.541 33.366 31.823 0.003 0.000 0.993 32 V HN 0.523 nan 8.190 nan 0.000 0.464 33 V N 7.144 127.056 119.914 -0.002 0.000 2.588 33 V HA 0.684 4.804 4.120 -0.001 0.000 0.304 33 V C -0.882 175.252 176.094 0.068 0.000 1.042 33 V CA -0.244 62.077 62.300 0.034 0.000 0.877 33 V CB 2.220 34.095 31.823 0.086 0.000 0.996 33 V HN 0.754 nan 8.190 nan 0.000 0.425 34 V N 7.806 127.739 119.914 0.032 0.000 2.417 34 V HA 0.534 4.654 4.120 -0.001 0.000 0.291 34 V C -0.114 176.120 176.094 0.232 0.000 1.024 34 V CA -0.520 61.836 62.300 0.094 0.000 0.861 34 V CB 1.455 33.296 31.823 0.031 0.000 0.985 34 V HN 0.765 nan 8.190 nan 0.000 0.436 35 L N 4.073 125.434 121.223 0.231 0.000 2.331 35 L HA 0.899 5.238 4.340 -0.001 0.000 0.275 35 L C 0.190 177.039 176.870 -0.036 0.000 1.022 35 L CA -0.049 54.830 54.840 0.065 0.000 0.812 35 L CB 2.040 44.129 42.059 0.050 0.000 1.257 35 L HN 0.786 nan 8.230 nan 0.000 0.435 36 T N 0.357 114.753 114.554 -0.263 0.000 2.658 36 T HA 0.626 4.975 4.350 -0.001 0.000 0.306 36 T C -1.816 172.648 174.700 -0.393 0.000 1.544 36 T CA -0.051 61.861 62.100 -0.313 0.000 0.991 36 T CB 1.285 69.930 68.868 -0.372 0.000 1.774 36 T HN 0.701 nan 8.240 nan 0.000 0.479 37 A N 1.029 123.640 122.820 -0.349 0.000 2.301 37 A HA 0.638 4.958 4.320 -0.001 0.000 0.312 37 A C 1.332 178.706 177.584 -0.350 0.000 1.182 37 A CA 0.130 51.985 52.037 -0.303 0.000 0.826 37 A CB 0.639 19.456 19.000 -0.305 0.000 1.134 37 A HN 0.793 nan 8.150 nan 0.000 0.501 38 S N 0.989 116.570 115.700 -0.198 0.000 2.370 38 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 38 S C 1.816 176.335 174.600 -0.135 0.000 1.033 38 S CA 1.777 59.888 58.200 -0.150 0.000 1.011 38 S CB -0.513 62.668 63.200 -0.032 0.000 0.852 38 S HN 0.960 nan 8.310 nan 0.000 0.457 39 H N 0.343 119.352 119.070 -0.102 0.000 2.521 39 H HA 0.144 4.699 4.556 -0.001 0.000 0.286 39 H C 1.848 177.120 175.328 -0.094 0.000 1.034 39 H CA 0.994 56.992 56.048 -0.083 0.000 1.278 39 H CB -0.596 29.127 29.762 -0.064 0.000 1.386 39 H HN 0.267 nan 8.280 nan 0.000 0.567 40 V N 1.194 120.744 119.914 -0.606 0.000 2.379 40 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 40 V C 2.946 178.874 176.094 -0.277 0.000 1.044 40 V CA 1.135 63.181 62.300 -0.422 0.000 1.036 40 V CB -0.311 31.250 31.823 -0.436 0.000 0.664 40 V HN 0.248 nan 8.190 nan 0.000 0.453 41 V N -0.225 119.505 119.914 -0.307 0.000 2.295 41 V HA 0.138 4.258 4.120 -0.001 0.000 0.246 41 V C 1.464 177.476 176.094 -0.137 0.000 1.049 41 V CA 1.932 64.079 62.300 -0.256 0.000 1.024 41 V CB -1.025 30.597 31.823 -0.336 0.000 0.648 41 V HN 0.768 nan 8.190 nan 0.000 0.447 42 G N -0.447 108.290 108.800 -0.105 0.000 2.348 42 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.199 42 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.199 42 G C 0.282 175.167 174.900 -0.026 0.000 1.235 42 G CA 0.063 45.132 45.100 -0.052 0.000 1.264 42 G HN 0.150 nan 8.290 nan 0.000 0.543 43 R N 0.112 120.603 120.500 -0.014 0.000 2.469 43 R HA 0.491 4.831 4.340 -0.001 0.000 0.250 43 R C 1.843 178.146 176.300 0.005 0.000 0.909 43 R CA 0.737 56.836 56.100 -0.003 0.000 1.050 43 R CB 1.014 31.312 30.300 -0.002 0.000 1.256 43 R HN 0.657 nan 8.270 nan 0.000 0.550 44 A N 1.281 124.104 122.820 0.006 0.000 2.345 44 A HA 0.124 4.444 4.320 -0.001 0.000 0.225 44 A C 0.180 177.785 177.584 0.035 0.000 1.243 44 A CA -0.180 51.867 52.037 0.016 0.000 0.875 44 A CB -0.025 18.982 19.000 0.012 0.000 0.929 44 A HN 0.308 nan 8.150 nan 0.000 0.502 45 N N -1.147 117.580 118.700 0.045 0.000 2.828 45 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 45 N C -0.356 175.253 175.510 0.165 0.000 1.044 45 N CA 1.534 54.644 53.050 0.100 0.000 0.851 45 N CB -1.230 37.314 38.487 0.094 0.000 1.136 45 N HN 0.527 nan 8.380 nan 0.000 0.572 46 M N 0.368 120.036 119.600 0.113 0.000 2.311 46 M HA 0.691 5.171 4.480 -0.001 0.000 0.325 46 M C 0.081 176.454 176.300 0.121 0.000 1.061 46 M CA -0.368 55.012 55.300 0.133 0.000 0.957 46 M CB 2.356 34.996 32.600 0.068 0.000 1.646 46 M HN 0.098 nan 8.290 nan 0.000 0.434 47 A N 1.898 124.843 122.820 0.209 0.000 2.594 47 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 47 A C -0.831 176.861 177.584 0.179 0.000 1.071 47 A CA -0.592 51.531 52.037 0.143 0.000 0.685 47 A CB 1.686 20.703 19.000 0.028 0.000 1.285 47 A HN 0.648 nan 8.150 nan 0.000 0.405 48 T N 1.796 116.414 114.554 0.105 0.000 2.771 48 T HA 0.509 4.858 4.350 -0.001 0.000 0.281 48 T C -0.436 174.330 174.700 0.109 0.000 0.982 48 T CA -0.119 62.040 62.100 0.098 0.000 0.978 48 T CB 0.763 69.671 68.868 0.066 0.000 0.930 48 T HN 0.744 nan 8.240 nan 0.000 0.447 49 L N 3.448 124.736 121.223 0.109 0.000 2.307 49 L HA 0.672 5.012 4.340 -0.001 0.000 0.282 49 L C -0.351 176.575 176.870 0.094 0.000 1.051 49 L CA -0.189 54.713 54.840 0.103 0.000 0.804 49 L CB 0.717 42.822 42.059 0.077 0.000 1.197 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 K N 6.517 126.992 120.400 0.126 0.000 2.450 50 K HA 0.550 4.869 4.320 -0.001 0.000 0.257 50 K C -1.716 174.966 176.600 0.137 0.000 0.953 50 K CA -0.355 56.003 56.287 0.120 0.000 0.844 50 K CB 1.279 33.850 32.500 0.118 0.000 1.103 50 K HN 0.821 nan 8.250 nan 0.000 0.429 51 I N 0.541 121.180 120.570 0.115 0.000 2.680 51 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 51 I C 0.340 176.547 176.117 0.149 0.000 1.244 51 I CA -0.052 61.331 61.300 0.139 0.000 1.042 51 I CB 1.778 39.852 38.000 0.123 0.000 1.277 51 I HN 0.746 nan 8.210 nan 0.000 0.423 52 G N 5.731 114.609 108.800 0.130 0.000 2.421 52 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.300 52 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.300 52 G C 0.337 175.282 174.900 0.075 0.000 0.974 52 G CA 0.853 46.012 45.100 0.098 0.000 1.062 52 G HN 0.965 nan 8.290 nan 0.000 0.514 53 D N -2.598 117.838 120.400 0.060 0.000 2.772 53 D HA -0.152 4.487 4.640 -0.001 0.000 0.233 53 D C 0.680 177.012 176.300 0.054 0.000 1.143 53 D CA 1.882 55.908 54.000 0.044 0.000 0.700 53 D CB -1.306 39.511 40.800 0.027 0.000 1.076 53 D HN 1.666 nan 8.370 nan 0.000 0.430 54 A N 0.298 123.163 122.820 0.075 0.000 2.414 54 A HA 0.831 5.151 4.320 -0.001 0.000 0.306 54 A C -0.368 177.258 177.584 0.070 0.000 1.054 54 A CA -0.588 51.496 52.037 0.079 0.000 0.724 54 A CB 2.286 21.357 19.000 0.119 0.000 1.267 54 A HN 0.175 nan 8.150 nan 0.000 0.418 55 M N 3.353 122.987 119.600 0.056 0.000 2.322 55 M HA 0.672 5.152 4.480 -0.001 0.000 0.286 55 M C -2.215 174.111 176.300 0.042 0.000 1.111 55 M CA -0.725 54.605 55.300 0.050 0.000 0.941 55 M CB 1.680 34.306 32.600 0.043 0.000 1.671 55 M HN 0.975 nan 8.290 nan 0.000 0.470 56 L N 1.448 122.695 121.223 0.040 0.000 2.506 56 L HA 0.727 5.066 4.340 -0.001 0.000 0.257 56 L C -1.092 175.798 176.870 0.033 0.000 0.964 56 L CA -0.575 54.282 54.840 0.029 0.000 0.836 56 L CB 2.157 44.226 42.059 0.017 0.000 1.384 56 L HN 0.672 nan 8.230 nan 0.000 0.410 57 T N 2.260 116.830 114.554 0.026 0.000 2.882 57 T HA 0.740 5.089 4.350 -0.001 0.000 0.287 57 T C -0.580 174.123 174.700 0.004 0.000 0.992 57 T CA -0.198 61.924 62.100 0.036 0.000 1.076 57 T CB 0.530 69.417 68.868 0.033 0.000 0.961 57 T HN 0.572 nan 8.240 nan 0.000 0.490 58 L N 2.850 124.079 121.223 0.010 0.000 2.350 58 L HA 0.528 4.867 4.340 -0.001 0.000 0.260 58 L C 0.141 176.937 176.870 -0.123 0.000 1.015 58 L CA -1.020 53.737 54.840 -0.138 0.000 0.821 58 L CB 2.662 44.509 42.059 -0.353 0.000 1.370 58 L HN 0.552 nan 8.230 nan 0.000 0.416 59 T N 1.179 115.604 114.554 -0.216 0.000 2.795 59 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 59 T C -0.877 173.669 174.700 -0.255 0.000 0.980 59 T CA -0.101 61.935 62.100 -0.107 0.000 1.012 59 T CB 0.298 69.129 68.868 -0.060 0.000 0.936 59 T HN 0.101 nan 8.240 nan 0.000 0.457 60 F N 2.473 122.416 119.950 -0.012 0.000 2.469 60 F HA 0.442 4.968 4.527 -0.001 0.000 0.332 60 F C 0.819 176.620 175.800 0.002 0.000 1.103 60 F CA -1.014 56.978 58.000 -0.012 0.000 0.979 60 F CB 1.462 40.441 39.000 -0.034 0.000 1.137 60 F HN 0.194 nan 8.300 nan 0.000 0.463 61 K N 4.031 124.536 120.400 0.175 0.000 2.234 61 K HA 0.351 4.671 4.320 -0.001 0.000 0.277 61 K C -0.618 176.079 176.600 0.162 0.000 1.038 61 K CA -0.673 55.692 56.287 0.130 0.000 0.888 61 K CB 1.268 33.823 32.500 0.092 0.000 1.091 61 K HN 0.540 nan 8.250 nan 0.000 0.467 62 K N 1.913 122.386 120.400 0.122 0.000 2.110 62 K HA 0.237 4.556 4.320 -0.001 0.000 0.263 62 K C -0.263 176.397 176.600 0.100 0.000 0.975 62 K CA -0.818 55.537 56.287 0.113 0.000 0.895 62 K CB 0.839 33.380 32.500 0.068 0.000 1.060 62 K HN 0.308 nan 8.250 nan 0.000 0.448 63 N N 1.464 120.239 118.700 0.125 0.000 2.648 63 N HA 0.216 4.955 4.740 -0.001 0.000 0.261 63 N C -0.011 175.538 175.510 0.065 0.000 1.138 63 N CA 0.704 53.793 53.050 0.066 0.000 0.804 63 N CB 0.866 39.362 38.487 0.015 0.000 1.237 63 N HN 0.853 nan 8.380 nan 0.000 0.532 64 G N 3.312 112.134 108.800 0.036 0.000 2.561 64 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.289 64 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.289 64 G C 0.430 175.360 174.900 0.050 0.000 1.169 64 G CA 0.592 45.708 45.100 0.027 0.000 0.980 64 G HN 0.526 nan 8.290 nan 0.000 0.550 65 D N -0.101 120.337 120.400 0.064 0.000 2.339 65 D HA 0.305 4.944 4.640 -0.001 0.000 0.217 65 D C 0.572 176.922 176.300 0.084 0.000 1.050 65 D CA -0.115 53.933 54.000 0.080 0.000 0.856 65 D CB -0.044 40.811 40.800 0.092 0.000 0.922 65 D HN 0.248 nan 8.370 nan 0.000 0.518 66 F N 1.065 120.989 119.950 -0.043 0.000 2.411 66 F HA 0.553 5.080 4.527 -0.001 0.000 0.350 66 F C -0.380 175.400 175.800 -0.034 0.000 1.114 66 F CA -0.827 57.139 58.000 -0.057 0.000 1.135 66 F CB 0.843 39.785 39.000 -0.097 0.000 1.120 66 F HN -0.128 nan 8.300 nan 0.000 0.495 67 A N 5.902 128.467 122.820 -0.427 0.000 2.356 67 A HA 0.544 4.863 4.320 -0.001 0.000 0.310 67 A C -1.138 176.406 177.584 -0.067 0.000 1.075 67 A CA -0.638 51.309 52.037 -0.151 0.000 0.746 67 A CB 1.096 19.948 19.000 -0.246 0.000 1.221 67 A HN 0.792 nan 8.150 nan 0.000 0.443 68 E N 2.081 122.433 120.200 0.255 0.000 2.210 68 E HA 0.705 5.054 4.350 -0.001 0.000 0.266 68 E C -0.784 175.899 176.600 0.139 0.000 0.883 68 E CA -0.708 55.851 56.400 0.264 0.000 0.761 68 E CB 1.832 31.727 29.700 0.326 0.000 1.156 68 E HN 0.896 nan 8.360 nan 0.000 0.412 69 A N 2.967 125.707 122.820 -0.134 0.000 2.374 69 A HA 0.664 4.984 4.320 -0.001 0.000 0.317 69 A C -0.785 176.666 177.584 -0.223 0.000 1.094 69 A CA -0.649 51.097 52.037 -0.485 0.000 0.765 69 A CB 1.558 19.793 19.000 -1.274 0.000 1.268 69 A HN 0.591 nan 8.150 nan 0.000 0.438 70 V N -0.501 119.304 119.914 -0.182 0.000 2.540 70 V HA 0.900 5.020 4.120 -0.001 0.000 0.302 70 V C -0.246 175.788 176.094 -0.100 0.000 1.035 70 V CA 0.134 62.377 62.300 -0.096 0.000 0.873 70 V CB 0.751 32.550 31.823 -0.041 0.000 0.992 70 V HN 1.182 nan 8.190 nan 0.000 0.428 71 T N 2.630 117.139 114.554 -0.075 0.000 2.591 71 T HA 0.805 5.155 4.350 -0.001 0.000 0.274 71 T C -0.035 174.658 174.700 -0.012 0.000 0.945 71 T CA 0.414 62.483 62.100 -0.051 0.000 1.087 71 T CB 1.913 70.742 68.868 -0.066 0.000 1.416 71 T HN 1.361 nan 8.240 nan 0.000 0.514 72 T N -0.316 114.243 114.554 0.009 0.000 2.926 72 T HA 0.474 4.824 4.350 -0.001 0.000 0.289 72 T C 0.723 175.467 174.700 0.074 0.000 1.054 72 T CA -0.779 61.343 62.100 0.037 0.000 1.015 72 T CB 1.583 70.468 68.868 0.028 0.000 1.167 72 T HN 0.419 nan 8.240 nan 0.000 0.526 73 Q N 0.635 120.489 119.800 0.090 0.000 2.226 73 Q HA -0.076 4.263 4.340 -0.001 0.000 0.204 73 Q C 2.510 178.564 176.000 0.091 0.000 0.975 73 Q CA 1.891 57.766 55.803 0.119 0.000 0.866 73 Q CB -0.485 28.309 28.738 0.093 0.000 0.915 73 Q HN 0.918 nan 8.270 nan 0.000 0.440 74 S N 0.076 115.812 115.700 0.060 0.000 2.428 74 S HA -0.063 4.406 4.470 -0.001 0.000 0.230 74 S C 1.472 176.102 174.600 0.049 0.000 1.014 74 S CA 0.706 58.933 58.200 0.045 0.000 0.957 74 S CB 0.112 63.330 63.200 0.030 0.000 0.784 74 S HN 0.157 nan 8.310 nan 0.000 0.499 75 E N 0.227 120.458 120.200 0.053 0.000 2.307 75 E HA 0.345 4.695 4.350 -0.001 0.000 0.195 75 E C -0.094 176.550 176.600 0.072 0.000 0.975 75 E CA 0.177 56.605 56.400 0.047 0.000 0.878 75 E CB 0.264 29.978 29.700 0.023 0.000 0.845 75 E HN 0.453 nan 8.360 nan 0.000 0.488 76 L N 2.222 123.515 121.223 0.116 0.000 2.475 76 L HA 0.319 4.659 4.340 -0.001 0.000 0.253 76 L C -2.732 174.371 176.870 0.389 0.000 1.483 76 L CA -2.012 52.950 54.840 0.203 0.000 0.869 76 L CB 1.305 43.422 42.059 0.097 0.000 1.086 76 L HN -0.242 nan 8.230 nan 0.000 0.514 77 P HA 0.510 nan 4.420 nan 0.000 0.271 77 P C -0.100 177.207 177.300 0.012 0.000 1.216 77 P CA 0.320 63.511 63.100 0.152 0.000 0.776 77 P CB 1.399 33.129 31.700 0.050 0.000 0.881 78 G N 1.281 109.884 108.800 -0.328 0.000 2.358 78 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.303 78 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.303 78 G C -1.184 173.123 174.900 -0.988 0.000 1.537 78 G CA -0.803 43.678 45.100 -1.032 0.000 0.928 78 G HN 0.613 nan 8.290 nan 0.000 0.656 79 N N 0.605 118.850 118.700 -0.758 0.000 3.303 79 N HA 0.128 4.867 4.740 -0.001 0.000 0.304 79 N C -0.393 174.922 175.510 -0.326 0.000 1.302 79 N CA -0.491 52.318 53.050 -0.401 0.000 1.213 79 N CB 0.067 38.405 38.487 -0.248 0.000 1.481 79 N HN 0.426 nan 8.380 nan 0.000 0.546 80 W N 2.454 123.732 121.300 -0.035 0.000 2.216 80 W HA 0.219 4.879 4.660 -0.000 0.000 0.326 80 W C -1.593 174.917 176.519 -0.016 0.000 1.319 80 W CA -1.794 55.512 57.345 -0.066 0.000 1.213 80 W CB 0.035 29.462 29.460 -0.054 0.000 1.171 80 W HN 0.290 nan 8.180 nan 0.000 0.557 81 P HA -0.110 nan 4.420 nan 0.000 0.267 81 P C -0.390 177.139 177.300 0.381 0.000 1.200 81 P CA 0.231 63.466 63.100 0.224 0.000 0.772 81 P CB 0.629 32.431 31.700 0.170 0.000 0.855 82 Q N 1.201 121.169 119.800 0.280 0.000 2.330 82 Q HA 0.089 4.429 4.340 -0.001 0.000 0.279 82 Q C -0.049 176.118 176.000 0.278 0.000 1.024 82 Q CA -0.144 55.788 55.803 0.215 0.000 0.900 82 Q CB 0.357 29.136 28.738 0.068 0.000 1.221 82 Q HN 0.381 nan 8.270 nan 0.000 0.396 83 L N 4.773 126.075 121.223 0.133 0.000 2.265 83 L HA 0.206 4.545 4.340 -0.001 0.000 0.288 83 L C -0.683 176.069 176.870 -0.196 0.000 1.058 83 L CA 0.026 54.767 54.840 -0.165 0.000 0.809 83 L CB 0.148 41.995 42.059 -0.354 0.000 1.179 83 L HN 0.631 nan 8.230 nan 0.000 0.429 84 H N 2.718 121.513 119.070 -0.459 0.000 2.924 84 H HA 0.498 5.054 4.556 -0.001 0.000 0.333 84 H C -1.344 173.776 175.328 -0.347 0.000 0.979 84 H CA -1.032 54.803 56.048 -0.355 0.000 1.326 84 H CB 0.485 30.154 29.762 -0.155 0.000 1.600 84 H HN 0.372 nan 8.280 nan 0.000 0.520 85 F N 2.471 122.325 119.950 -0.160 0.000 2.412 85 F HA 0.549 5.075 4.527 -0.000 0.000 0.348 85 F C 0.613 176.298 175.800 -0.192 0.000 1.102 85 F CA -0.240 57.629 58.000 -0.218 0.000 1.196 85 F CB 1.309 40.201 39.000 -0.181 0.000 1.144 85 F HN 0.823 nan 8.300 nan 0.000 0.541 86 A N 2.848 125.662 122.820 -0.011 0.000 2.380 86 A HA 0.644 4.964 4.320 -0.001 0.000 0.315 86 A C -0.696 176.853 177.584 -0.060 0.000 1.101 86 A CA -0.838 51.166 52.037 -0.054 0.000 0.771 86 A CB 1.177 20.110 19.000 -0.112 0.000 1.287 86 A HN 0.607 nan 8.150 nan 0.000 0.436 87 Q N 1.688 121.454 119.800 -0.055 0.000 2.352 87 Q HA 0.378 4.718 4.340 -0.001 0.000 0.260 87 Q C -2.127 173.831 176.000 -0.070 0.000 0.976 87 Q CA -1.133 54.629 55.803 -0.068 0.000 0.881 87 Q CB 0.490 29.197 28.738 -0.053 0.000 1.235 87 Q HN 0.546 nan 8.270 nan 0.000 0.419 88 P HA -0.034 nan 4.420 nan 0.000 0.266 88 P C -0.840 176.417 177.300 -0.072 0.000 1.195 88 P CA 0.031 63.087 63.100 -0.073 0.000 0.768 88 P CB 0.812 32.473 31.700 -0.065 0.000 0.838 89 T N 1.002 115.509 114.554 -0.079 0.000 2.893 89 T HA 0.304 4.654 4.350 -0.001 0.000 0.291 89 T C -0.449 174.168 174.700 -0.138 0.000 1.028 89 T CA -0.373 61.664 62.100 -0.104 0.000 0.995 89 T CB 0.599 69.418 68.868 -0.082 0.000 1.051 89 T HN 0.223 nan 8.240 nan 0.000 0.470 90 T N 3.445 117.843 114.554 -0.260 0.000 2.817 90 T HA 0.569 4.919 4.350 -0.001 0.000 0.295 90 T C 0.511 175.058 174.700 -0.255 0.000 0.958 90 T CA 0.649 62.572 62.100 -0.296 0.000 1.157 90 T CB 0.014 68.474 68.868 -0.681 0.000 0.898 90 T HN 1.058 nan 8.240 nan 0.000 0.536 91 G N 4.788 113.540 108.800 -0.078 0.000 2.343 91 G HA2 0.321 4.281 3.960 -0.001 0.000 0.289 91 G HA3 0.321 4.281 3.960 -0.001 0.000 0.289 91 G C -3.303 171.695 174.900 0.163 0.000 1.295 91 G CA -1.103 43.922 45.100 -0.125 0.000 0.869 91 G HN 0.447 nan 8.290 nan 0.000 0.522 92 P HA 0.469 nan 4.420 nan 0.000 0.268 92 P C -0.281 177.125 177.300 0.176 0.000 1.208 92 P CA 0.653 63.893 63.100 0.234 0.000 0.777 92 P CB 1.417 33.239 31.700 0.203 0.000 0.875 93 A N 1.521 124.489 122.820 0.248 0.000 2.572 93 A HA 0.594 4.914 4.320 -0.001 0.000 0.295 93 A C -0.788 176.962 177.584 0.276 0.000 1.072 93 A CA -0.507 51.629 52.037 0.166 0.000 0.691 93 A CB 1.104 20.118 19.000 0.023 0.000 1.291 93 A HN 0.358 nan 8.150 nan 0.000 0.404 94 S N 1.207 116.995 115.700 0.146 0.000 2.437 94 S HA 0.423 4.892 4.470 -0.001 0.000 0.305 94 S C -0.908 173.801 174.600 0.180 0.000 1.109 94 S CA -0.296 58.040 58.200 0.225 0.000 1.099 94 S CB 0.412 63.701 63.200 0.148 0.000 1.004 94 S HN 0.549 nan 8.310 nan 0.000 0.475 95 W N 2.498 123.822 121.300 0.040 0.000 2.357 95 W HA 0.190 4.850 4.660 -0.001 0.000 0.317 95 W C -0.541 175.994 176.519 0.027 0.000 1.101 95 W CA -1.010 56.347 57.345 0.021 0.000 1.380 95 W CB 0.967 30.397 29.460 -0.049 0.000 1.266 95 W HN 0.497 nan 8.180 nan 0.000 0.419 96 C N 3.790 123.184 119.300 0.156 0.000 2.518 96 C HA 0.106 4.565 4.460 -0.001 0.000 0.456 96 C C 1.419 176.465 174.990 0.094 0.000 1.016 96 C CA -0.166 58.925 59.018 0.120 0.000 1.210 96 C CB -1.999 25.806 27.740 0.109 0.000 1.542 96 C HN 0.499 nan 8.230 nan 0.000 0.545 97 T N -0.768 113.845 114.554 0.097 0.000 2.816 97 T HA 0.468 4.817 4.350 -0.001 0.000 0.282 97 T C 1.179 175.891 174.700 0.020 0.000 0.993 97 T CA 0.072 62.201 62.100 0.047 0.000 0.994 97 T CB 1.209 70.108 68.868 0.053 0.000 1.025 97 T HN 0.519 nan 8.240 nan 0.000 0.529 98 A N 0.488 123.289 122.820 -0.032 0.000 2.121 98 A HA 0.109 4.429 4.320 -0.001 0.000 0.218 98 A C 2.272 179.904 177.584 0.080 0.000 1.154 98 A CA 1.518 53.559 52.037 0.007 0.000 0.679 98 A CB -1.039 17.903 19.000 -0.097 0.000 0.795 98 A HN 0.906 nan 8.150 nan 0.000 0.458 99 T N -1.063 113.529 114.554 0.063 0.000 3.122 99 T HA 0.465 4.815 4.350 -0.001 0.000 0.250 99 T C 0.559 175.293 174.700 0.057 0.000 1.067 99 T CA 1.244 63.385 62.100 0.069 0.000 0.966 99 T CB -0.605 68.301 68.868 0.064 0.000 1.002 99 T HN 1.490 nan 8.240 nan 0.000 0.542 100 G N 0.537 109.372 108.800 0.059 0.000 2.355 100 G HA2 0.054 4.014 3.960 -0.001 0.000 0.619 100 G HA3 0.054 4.014 3.960 -0.001 0.000 0.619 100 G C -1.979 172.965 174.900 0.074 0.000 1.337 100 G CA -0.990 44.146 45.100 0.060 0.000 0.993 100 G HN 0.164 nan 8.290 nan 0.000 0.599 101 D N 0.505 120.953 120.400 0.080 0.000 2.308 101 D HA 0.529 5.169 4.640 -0.001 0.000 0.251 101 D C 0.211 176.579 176.300 0.114 0.000 1.127 101 D CA 0.311 54.376 54.000 0.109 0.000 0.876 101 D CB 1.869 42.733 40.800 0.107 0.000 1.176 101 D HN 0.565 nan 8.370 nan 0.000 0.446 102 E N 1.136 121.431 120.200 0.158 0.000 2.158 102 E HA 0.157 4.506 4.350 -0.001 0.000 0.271 102 E C -0.976 175.742 176.600 0.197 0.000 0.911 102 E CA -0.653 55.824 56.400 0.127 0.000 0.767 102 E CB 0.993 30.731 29.700 0.063 0.000 1.120 102 E HN 0.253 nan 8.360 nan 0.000 0.405 103 E N 3.087 123.370 120.200 0.139 0.000 2.167 103 E HA 0.517 4.867 4.350 -0.001 0.000 0.284 103 E C -0.612 176.069 176.600 0.135 0.000 1.016 103 E CA -0.411 56.096 56.400 0.180 0.000 0.817 103 E CB 0.778 30.557 29.700 0.131 0.000 1.080 103 E HN 0.667 nan 8.360 nan 0.000 0.397 104 G N 3.029 111.974 108.800 0.243 0.000 3.022 104 G HA2 0.443 4.403 3.960 -0.001 0.000 0.284 104 G HA3 0.443 4.403 3.960 -0.001 0.000 0.284 104 G C -1.588 173.475 174.900 0.273 0.000 1.375 104 G CA -0.813 44.336 45.100 0.081 0.000 0.902 104 G HN 0.486 nan 8.290 nan 0.000 0.538 105 L N -0.077 121.256 121.223 0.185 0.000 2.289 105 L HA 0.839 5.179 4.340 -0.001 0.000 0.285 105 L C -0.862 176.201 176.870 0.322 0.000 1.049 105 L CA -0.708 54.279 54.840 0.244 0.000 0.804 105 L CB 1.325 43.462 42.059 0.129 0.000 1.195 105 L HN 0.453 nan 8.230 nan 0.000 0.428 106 L N 5.200 126.598 121.223 0.291 0.000 2.365 106 L HA 0.882 5.222 4.340 -0.001 0.000 0.273 106 L C -0.772 176.167 176.870 0.116 0.000 1.000 106 L CA 0.181 55.150 54.840 0.215 0.000 0.819 106 L CB 1.872 44.011 42.059 0.132 0.000 1.284 106 L HN 0.929 nan 8.230 nan 0.000 0.418 107 S N 1.539 117.287 115.700 0.081 0.000 2.588 107 S HA 0.458 4.928 4.470 -0.001 0.000 0.269 107 S C 0.556 175.170 174.600 0.023 0.000 1.157 107 S CA -0.264 57.950 58.200 0.023 0.000 0.824 107 S CB 1.026 64.245 63.200 0.031 0.000 1.126 107 S HN 0.791 nan 8.310 nan 0.000 0.464 108 G N 0.633 109.433 108.800 -0.002 0.000 2.442 108 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.219 108 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.219 108 G C 0.813 175.730 174.900 0.029 0.000 1.141 108 G CA 1.326 46.430 45.100 0.007 0.000 0.763 108 G HN 0.771 nan 8.290 nan 0.000 0.554 109 E N -1.169 119.050 120.200 0.032 0.000 2.102 109 E HA 0.231 4.581 4.350 -0.001 0.000 0.190 109 E C 0.279 176.908 176.600 0.049 0.000 0.971 109 E CA 0.290 56.715 56.400 0.042 0.000 0.821 109 E CB 0.427 30.149 29.700 0.037 0.000 0.777 109 E HN 0.195 nan 8.360 nan 0.000 0.460 110 V N 0.391 120.331 119.914 0.044 0.000 2.668 110 V HA 0.306 4.426 4.120 -0.001 0.000 0.304 110 V C -1.010 175.108 176.094 0.039 0.000 1.071 110 V CA -0.966 61.348 62.300 0.024 0.000 0.894 110 V CB 1.927 33.757 31.823 0.012 0.000 1.008 110 V HN 0.149 nan 8.190 nan 0.000 0.425 111 C N 6.009 125.314 119.300 0.010 0.000 2.408 111 C HA 0.770 5.229 4.460 -0.001 0.000 0.321 111 C C -0.245 174.713 174.990 -0.053 0.000 1.245 111 C CA -0.762 58.307 59.018 0.085 0.000 1.523 111 C CB 0.798 28.674 27.740 0.226 0.000 2.178 111 C HN 0.750 nan 8.230 nan 0.000 0.488 112 L N 3.312 124.494 121.223 -0.069 0.000 2.362 112 L HA 0.892 5.232 4.340 -0.001 0.000 0.275 112 L C -0.033 176.560 176.870 -0.462 0.000 0.998 112 L CA -0.146 54.547 54.840 -0.245 0.000 0.820 112 L CB 1.531 43.502 42.059 -0.147 0.000 1.270 112 L HN 0.833 nan 8.230 nan 0.000 0.415 113 A N 2.365 124.809 122.820 -0.626 0.000 2.573 113 A HA 0.364 4.684 4.320 -0.001 0.000 0.299 113 A C -2.061 175.172 177.584 -0.585 0.000 1.060 113 A CA -0.580 50.982 52.037 -0.792 0.000 0.736 113 A CB 0.923 18.788 19.000 -1.893 0.000 1.280 113 A HN 0.672 nan 8.150 nan 0.000 0.401 114 W N 3.374 124.432 121.300 -0.403 0.000 2.387 114 W HA 0.459 5.119 4.660 -0.001 0.000 0.310 114 W C 0.129 176.480 176.519 -0.281 0.000 1.181 114 W CA 0.942 58.126 57.345 -0.268 0.000 1.333 114 W CB 1.687 31.044 29.460 -0.172 0.000 1.286 114 W HN 0.928 nan 8.180 nan 0.000 0.455 115 T N 0.352 114.804 114.554 -0.170 0.000 2.901 115 T HA 0.700 5.050 4.350 -0.001 0.000 0.293 115 T C 0.124 174.817 174.700 -0.012 0.000 1.084 115 T CA -0.597 61.418 62.100 -0.142 0.000 1.008 115 T CB 2.480 71.130 68.868 -0.363 0.000 1.170 115 T HN 0.244 nan 8.240 nan 0.000 0.509 116 T N -1.468 113.104 114.554 0.030 0.000 2.883 116 T HA 0.667 5.017 4.350 -0.001 0.000 0.284 116 T C -0.032 174.727 174.700 0.098 0.000 1.041 116 T CA -0.886 61.254 62.100 0.067 0.000 1.007 116 T CB 1.074 69.981 68.868 0.064 0.000 1.220 116 T HN 0.625 nan 8.240 nan 0.000 0.552 117 S N 0.019 115.781 115.700 0.102 0.000 2.549 117 S HA 0.512 4.981 4.470 -0.001 0.000 0.279 117 S C 1.424 176.093 174.600 0.114 0.000 1.321 117 S CA 0.551 58.827 58.200 0.127 0.000 1.054 117 S CB 0.240 63.512 63.200 0.121 0.000 0.899 117 S HN 1.578 nan 8.310 nan 0.000 0.497 118 G N 2.872 111.745 108.800 0.122 0.000 2.352 118 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.204 118 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.204 118 G C 0.405 175.315 174.900 0.017 0.000 1.004 118 G CA 0.035 45.179 45.100 0.074 0.000 0.648 118 G HN 0.619 nan 8.290 nan 0.000 0.491 119 D N 1.310 121.757 120.400 0.078 0.000 2.347 119 D HA 0.214 4.854 4.640 -0.001 0.000 0.213 119 D C 1.276 177.711 176.300 0.225 0.000 0.985 119 D CA 0.698 54.754 54.000 0.094 0.000 0.879 119 D CB 0.111 40.944 40.800 0.055 0.000 0.919 119 D HN 0.329 nan 8.370 nan 0.000 0.526 120 S N -0.385 115.469 115.700 0.256 0.000 2.544 120 S HA 0.323 4.793 4.470 -0.001 0.000 0.290 120 S C 1.485 176.117 174.600 0.054 0.000 1.276 120 S CA 0.743 59.088 58.200 0.242 0.000 1.075 120 S CB 0.787 64.115 63.200 0.213 0.000 0.849 120 S HN 0.471 nan 8.310 nan 0.000 0.494 121 G N 3.001 111.834 108.800 0.055 0.000 2.194 121 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.236 121 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.236 121 G C 0.198 175.097 174.900 -0.001 0.000 0.987 121 G CA -0.054 45.014 45.100 -0.054 0.000 0.635 121 G HN 0.721 nan 8.290 nan 0.000 0.520 122 S N 1.280 117.032 115.700 0.086 0.000 2.546 122 S HA 0.500 4.970 4.470 -0.001 0.000 0.290 122 S C 0.930 175.566 174.600 0.060 0.000 1.290 122 S CA 0.325 58.574 58.200 0.082 0.000 1.069 122 S CB 1.218 64.504 63.200 0.143 0.000 0.846 122 S HN 1.621 nan 8.310 nan 0.000 0.495 123 A N 3.631 126.496 122.820 0.075 0.000 2.520 123 A HA 0.367 4.687 4.320 -0.001 0.000 0.245 123 A C -0.035 177.530 177.584 -0.032 0.000 1.072 123 A CA -0.361 51.732 52.037 0.094 0.000 0.761 123 A CB 0.024 19.194 19.000 0.284 0.000 1.004 123 A HN 0.643 nan 8.150 nan 0.000 0.499 124 V N 4.574 124.399 119.914 -0.148 0.000 2.347 124 V HA 0.458 4.578 4.120 -0.001 0.000 0.280 124 V C 0.165 176.134 176.094 -0.208 0.000 1.021 124 V CA -0.260 61.806 62.300 -0.389 0.000 0.847 124 V CB 0.949 32.346 31.823 -0.709 0.000 0.990 124 V HN 0.943 nan 8.190 nan 0.000 0.444 125 V N 3.046 122.878 119.914 -0.137 0.000 2.769 125 V HA 0.712 4.831 4.120 -0.001 0.000 0.312 125 V C -0.729 175.337 176.094 -0.046 0.000 1.061 125 V CA -0.660 61.609 62.300 -0.052 0.000 0.931 125 V CB 2.015 33.876 31.823 0.063 0.000 1.010 125 V HN 0.837 nan 8.190 nan 0.000 0.433 126 Q N 2.546 122.317 119.800 -0.047 0.000 2.309 126 Q HA 0.603 4.943 4.340 -0.001 0.000 0.270 126 Q C 0.654 176.649 176.000 -0.008 0.000 1.023 126 Q CA 0.011 55.800 55.803 -0.023 0.000 0.758 126 Q CB 1.807 30.520 28.738 -0.043 0.000 1.247 126 Q HN 1.603 nan 8.270 nan 0.000 0.455 127 G N 3.192 112.010 108.800 0.030 0.000 2.565 127 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.295 127 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.295 127 G C 0.222 175.173 174.900 0.085 0.000 1.165 127 G CA 0.484 45.617 45.100 0.055 0.000 0.977 127 G HN 0.662 nan 8.290 nan 0.000 0.546 128 D N 2.124 122.596 120.400 0.119 0.000 2.363 128 D HA 0.566 5.205 4.640 -0.001 0.000 0.214 128 D C 0.924 177.277 176.300 0.088 0.000 1.093 128 D CA 1.023 55.156 54.000 0.221 0.000 0.837 128 D CB 0.299 41.307 40.800 0.348 0.000 0.948 128 D HN 0.820 nan 8.370 nan 0.000 0.507 129 A N 0.002 122.692 122.820 -0.216 0.000 2.350 129 A HA 0.576 4.896 4.320 -0.001 0.000 0.324 129 A C -0.247 177.150 177.584 -0.313 0.000 1.118 129 A CA -0.556 51.120 52.037 -0.601 0.000 0.783 129 A CB 1.454 19.989 19.000 -0.775 0.000 1.236 129 A HN -0.062 nan 8.150 nan 0.000 0.457 130 V N 3.083 122.783 119.914 -0.358 0.000 2.488 130 V HA 0.120 4.239 4.120 -0.001 0.000 0.277 130 V C 0.992 177.069 176.094 -0.029 0.000 1.046 130 V CA 0.120 62.323 62.300 -0.161 0.000 0.986 130 V CB 1.093 32.813 31.823 -0.172 0.000 0.989 130 V HN 0.734 nan 8.190 nan 0.000 0.475 131 V N 3.897 123.775 119.914 -0.061 0.000 2.795 131 V HA 0.492 4.612 4.120 -0.001 0.000 0.243 131 V C 1.056 177.101 176.094 -0.082 0.000 1.069 131 V CA 1.442 63.691 62.300 -0.086 0.000 1.089 131 V CB 0.243 31.995 31.823 -0.119 0.000 0.756 131 V HN 1.042 nan 8.190 nan 0.000 0.471 132 G N -0.426 108.360 108.800 -0.023 0.000 2.341 132 G HA2 0.470 4.429 3.960 -0.001 0.000 0.299 132 G HA3 0.470 4.429 3.960 -0.001 0.000 0.299 132 G C -1.602 173.361 174.900 0.105 0.000 1.274 132 G CA 0.193 45.340 45.100 0.077 0.000 0.853 132 G HN 0.519 nan 8.290 nan 0.000 0.493 133 V N -2.200 117.799 119.914 0.142 0.000 2.715 133 V HA 0.790 4.910 4.120 -0.001 0.000 0.310 133 V C -0.047 176.097 176.094 0.084 0.000 1.054 133 V CA -1.038 61.295 62.300 0.055 0.000 0.928 133 V CB 1.415 33.214 31.823 -0.040 0.000 1.007 133 V HN 1.094 nan 8.190 nan 0.000 0.437 134 H N 2.361 121.450 119.070 0.031 0.000 2.975 134 H HA 0.383 4.938 4.556 -0.001 0.000 0.303 134 H C 0.758 176.206 175.328 0.201 0.000 1.023 134 H CA 1.390 57.548 56.048 0.183 0.000 1.473 134 H CB 1.519 31.488 29.762 0.345 0.000 1.498 134 H HN 0.904 nan 8.280 nan 0.000 0.549 135 T N 2.684 117.032 114.554 -0.344 0.000 3.045 135 T HA 0.359 4.709 4.350 -0.001 0.000 0.239 135 T C 0.569 175.130 174.700 -0.233 0.000 1.008 135 T CA 0.612 62.629 62.100 -0.140 0.000 1.143 135 T CB 0.181 69.041 68.868 -0.013 0.000 0.894 135 T HN 0.849 nan 8.240 nan 0.000 0.451 136 G N 0.265 108.858 108.800 -0.345 0.000 2.427 136 G HA2 0.527 4.487 3.960 -0.001 0.000 0.306 136 G HA3 0.527 4.487 3.960 -0.001 0.000 0.306 136 G C -1.318 173.657 174.900 0.124 0.000 1.280 136 G CA 0.161 45.215 45.100 -0.076 0.000 0.837 136 G HN 0.637 nan 8.290 nan 0.000 0.482 137 S N -1.708 114.103 115.700 0.184 0.000 2.694 137 S HA 0.679 5.148 4.470 -0.001 0.000 0.273 137 S C -1.500 173.147 174.600 0.078 0.000 1.180 137 S CA -0.365 57.877 58.200 0.070 0.000 0.864 137 S CB 1.793 64.980 63.200 -0.022 0.000 1.198 137 S HN 1.480 nan 8.310 nan 0.000 0.499 138 N N -0.131 118.524 118.700 -0.074 0.000 2.707 138 N HA 0.353 5.092 4.740 -0.001 0.000 0.249 138 N C 0.605 176.001 175.510 -0.191 0.000 1.299 138 N CA 0.307 53.314 53.050 -0.072 0.000 0.769 138 N CB 1.136 39.592 38.487 -0.052 0.000 1.236 138 N HN 0.640 nan 8.380 nan 0.000 0.524 139 T N 0.341 114.789 114.554 -0.177 0.000 2.780 139 T HA -0.280 4.070 4.350 -0.001 0.000 0.255 139 T C 0.975 175.309 174.700 -0.610 0.000 1.065 139 T CA 2.049 63.970 62.100 -0.298 0.000 1.155 139 T CB -0.446 68.358 68.868 -0.108 0.000 0.837 139 T HN 0.452 nan 8.240 nan 0.000 0.479 140 S N -0.081 115.397 115.700 -0.371 0.000 3.902 140 S HA 0.340 4.809 4.470 -0.001 0.000 0.176 140 S C 1.326 175.492 174.600 -0.724 0.000 1.153 140 S CA 0.865 58.861 58.200 -0.340 0.000 0.954 140 S CB -1.395 61.780 63.200 -0.042 0.000 1.530 140 S HN 0.884 nan 8.310 nan 0.000 0.445 141 G N 0.811 108.619 108.800 -1.654 0.000 3.400 141 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.209 141 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.209 141 G C 0.128 174.584 174.900 -0.739 0.000 1.411 141 G CA -0.247 44.105 45.100 -1.246 0.000 0.917 141 G HN 0.706 nan 8.290 nan 0.000 0.570 142 V N 2.698 122.302 119.914 -0.517 0.000 2.539 142 V HA 0.388 4.507 4.120 -0.001 0.000 0.300 142 V C 0.945 176.752 176.094 -0.478 0.000 1.019 142 V CA 1.042 63.083 62.300 -0.433 0.000 1.160 142 V CB 0.427 32.035 31.823 -0.358 0.000 0.901 142 V HN 1.605 nan 8.190 nan 0.000 0.481 143 A N 5.346 127.895 122.820 -0.451 0.000 2.430 143 A HA 0.921 5.240 4.320 -0.001 0.000 0.300 143 A C -1.485 175.830 177.584 -0.449 0.000 1.124 143 A CA -0.638 51.231 52.037 -0.280 0.000 0.766 143 A CB 1.437 20.454 19.000 0.029 0.000 1.328 143 A HN 0.655 nan 8.150 nan 0.000 0.424 144 Y N -0.486 119.887 120.300 0.121 0.000 2.409 144 Y HA 0.572 5.122 4.550 -0.001 0.000 0.343 144 Y C -0.233 175.721 175.900 0.090 0.000 0.973 144 Y CA -0.846 57.293 58.100 0.065 0.000 1.064 144 Y CB 2.306 40.751 38.460 -0.024 0.000 1.207 144 Y HN 0.373 nan 8.280 nan 0.000 0.452 145 V N 2.475 122.529 119.914 0.234 0.000 2.531 145 V HA 0.459 4.579 4.120 -0.001 0.000 0.301 145 V C -0.429 175.718 176.094 0.087 0.000 1.034 145 V CA -0.828 61.559 62.300 0.144 0.000 0.865 145 V CB 2.023 33.897 31.823 0.085 0.000 0.995 145 V HN 0.833 nan 8.190 nan 0.000 0.424 146 T N 3.373 117.976 114.554 0.082 0.000 2.767 146 T HA 0.444 4.793 4.350 -0.001 0.000 0.284 146 T C 0.435 175.163 174.700 0.048 0.000 0.973 146 T CA -0.308 61.831 62.100 0.066 0.000 0.996 146 T CB 1.163 70.094 68.868 0.104 0.000 0.927 146 T HN 0.946 nan 8.240 nan 0.000 0.456 147 T N 1.651 116.145 114.554 -0.100 0.000 2.788 147 T HA 0.256 4.605 4.350 -0.001 0.000 0.287 147 T C -1.730 172.531 174.700 -0.732 0.000 1.007 147 T CA -1.775 60.139 62.100 -0.309 0.000 1.005 147 T CB 0.488 69.187 68.868 -0.282 0.000 1.012 147 T HN 0.121 nan 8.240 nan 0.000 0.530 148 P HA -0.090 nan 4.420 nan 0.000 0.218 148 P C 1.370 178.100 177.300 -0.949 0.000 1.146 148 P CA 1.263 63.127 63.100 -2.060 0.000 0.813 148 P CB -0.124 30.443 31.700 -1.889 0.000 0.778 149 S N -2.216 113.135 115.700 -0.582 0.000 2.634 149 S HA 0.350 4.820 4.470 -0.001 0.000 0.221 149 S C 1.476 175.947 174.600 -0.216 0.000 0.952 149 S CA 0.228 58.234 58.200 -0.324 0.000 0.930 149 S CB -1.179 61.876 63.200 -0.241 0.000 0.780 149 S HN 0.284 nan 8.310 nan 0.000 0.498 150 G N 1.365 110.034 108.800 -0.218 0.000 2.148 150 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 150 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 150 G C -0.082 174.769 174.900 -0.082 0.000 0.981 150 G CA 0.366 45.404 45.100 -0.102 0.000 0.670 150 G HN 0.734 nan 8.290 nan 0.000 0.528 151 K N 0.160 120.497 120.400 -0.105 0.000 2.297 151 K HA 0.508 4.827 4.320 -0.001 0.000 0.286 151 K C 0.101 176.677 176.600 -0.041 0.000 1.053 151 K CA -0.879 55.365 56.287 -0.071 0.000 0.940 151 K CB 0.382 32.835 32.500 -0.080 0.000 1.019 151 K HN 0.136 nan 8.250 nan 0.000 0.475 152 L N 6.922 128.132 121.223 -0.021 0.000 2.283 152 L HA 0.248 4.588 4.340 -0.001 0.000 0.287 152 L C -0.932 175.965 176.870 0.046 0.000 1.073 152 L CA 0.005 54.852 54.840 0.011 0.000 0.822 152 L CB 0.386 42.435 42.059 -0.016 0.000 1.186 152 L HN 0.550 nan 8.230 nan 0.000 0.436 153 L N 5.609 126.875 121.223 0.071 0.000 2.350 153 L HA 0.580 4.919 4.340 -0.001 0.000 0.275 153 L C 1.181 178.149 176.870 0.164 0.000 1.099 153 L CA 0.012 54.903 54.840 0.084 0.000 0.808 153 L CB 1.115 43.207 42.059 0.055 0.000 1.149 153 L HN 0.850 nan 8.230 nan 0.000 0.442 154 G N 1.872 110.760 108.800 0.146 0.000 2.184 154 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.206 154 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.206 154 G C 0.481 175.530 174.900 0.247 0.000 0.995 154 G CA 0.081 45.268 45.100 0.146 0.000 0.651 154 G HN 0.803 nan 8.290 nan 0.000 0.511 155 A N -0.339 122.622 122.820 0.234 0.000 2.390 155 A HA 0.541 4.860 4.320 -0.001 0.000 0.232 155 A C 0.802 178.450 177.584 0.106 0.000 1.233 155 A CA 1.029 53.193 52.037 0.212 0.000 0.907 155 A CB 0.267 19.325 19.000 0.098 0.000 0.967 155 A HN 0.348 nan 8.150 nan 0.000 0.512 156 D N -0.279 120.167 120.400 0.078 0.000 2.595 156 D HA 0.466 5.106 4.640 -0.001 0.000 0.268 156 D C 0.271 176.596 176.300 0.042 0.000 1.181 156 D CA 0.298 54.327 54.000 0.048 0.000 1.085 156 D CB 0.593 41.414 40.800 0.036 0.000 1.186 156 D HN 0.225 nan 8.370 nan 0.000 0.621 157 T N -2.840 111.733 114.554 0.032 0.000 2.942 157 T HA 0.685 5.035 4.350 -0.001 0.000 0.289 157 T C -0.528 174.190 174.700 0.031 0.000 1.044 157 T CA -0.808 61.309 62.100 0.028 0.000 1.023 157 T CB 1.610 70.491 68.868 0.023 0.000 1.123 157 T HN 0.207 nan 8.240 nan 0.000 0.512 158 V N 1.304 121.237 119.914 0.032 0.000 3.048 158 V HA 0.679 4.799 4.120 -0.001 0.000 0.303 158 V C -0.208 175.909 176.094 0.038 0.000 1.214 158 V CA -0.364 61.960 62.300 0.041 0.000 0.984 158 V CB 2.505 34.360 31.823 0.053 0.000 1.054 158 V HN 1.468 nan 8.190 nan 0.000 0.430 159 T N 3.259 117.839 114.554 0.043 0.000 2.899 159 T HA 0.432 4.782 4.350 -0.001 0.000 0.284 159 T C 1.219 175.947 174.700 0.046 0.000 1.004 159 T CA -0.426 61.697 62.100 0.037 0.000 1.043 159 T CB 1.233 70.122 68.868 0.034 0.000 1.013 159 T HN 0.578 nan 8.240 nan 0.000 0.518 160 L N 1.435 122.677 121.223 0.033 0.000 2.131 160 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 160 L C 3.059 179.958 176.870 0.048 0.000 1.092 160 L CA 1.597 56.456 54.840 0.031 0.000 0.759 160 L CB -0.584 41.482 42.059 0.012 0.000 0.903 160 L HN 0.978 nan 8.230 nan 0.000 0.435 161 S N -1.935 113.791 115.700 0.042 0.000 2.402 161 S HA -0.191 4.279 4.470 -0.001 0.000 0.229 161 S C 2.135 176.771 174.600 0.060 0.000 1.021 161 S CA 1.274 59.499 58.200 0.043 0.000 0.974 161 S CB -0.299 62.919 63.200 0.029 0.000 0.800 161 S HN 0.403 nan 8.310 nan 0.000 0.484 162 S N 1.516 117.262 115.700 0.075 0.000 2.371 162 S HA 0.119 4.588 4.470 -0.001 0.000 0.224 162 S C 1.878 176.596 174.600 0.197 0.000 1.029 162 S CA 0.808 59.071 58.200 0.106 0.000 0.978 162 S CB -0.659 62.603 63.200 0.104 0.000 0.833 162 S HN 0.567 nan 8.310 nan 0.000 0.466 163 L N 1.255 122.606 121.223 0.213 0.000 2.083 163 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 163 L C 2.728 179.839 176.870 0.402 0.000 1.083 163 L CA 1.323 56.362 54.840 0.332 0.000 0.752 163 L CB -0.609 41.573 42.059 0.204 0.000 0.899 163 L HN 0.332 nan 8.230 nan 0.000 0.433 164 S N -0.297 115.537 115.700 0.222 0.000 2.419 164 S HA -0.187 4.283 4.470 -0.001 0.000 0.235 164 S C 1.817 176.518 174.600 0.170 0.000 1.019 164 S CA 1.137 59.455 58.200 0.197 0.000 0.982 164 S CB -0.153 63.103 63.200 0.092 0.000 0.789 164 S HN 0.388 nan 8.310 nan 0.000 0.490 165 K N 0.419 120.847 120.400 0.048 0.000 2.280 165 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 165 K C 1.105 177.547 176.600 -0.263 0.000 1.047 165 K CA 0.970 57.165 56.287 -0.153 0.000 0.942 165 K CB -0.165 32.145 32.500 -0.316 0.000 0.739 165 K HN 0.550 nan 8.250 nan 0.000 0.457 166 H N -1.323 117.788 119.070 0.069 0.000 2.529 166 H HA 0.153 4.709 4.556 -0.001 0.000 0.277 166 H C -0.346 174.749 175.328 -0.389 0.000 1.004 166 H CA 0.212 56.173 56.048 -0.145 0.000 1.167 166 H CB 0.170 29.800 29.762 -0.219 0.000 1.445 166 H HN -0.017 nan 8.280 nan 0.000 0.554 167 F N 0.654 120.658 119.950 0.090 0.000 2.577 167 F HA 0.313 4.839 4.527 -0.001 0.000 0.318 167 F C 0.700 176.523 175.800 0.038 0.000 1.065 167 F CA -0.927 57.114 58.000 0.069 0.000 0.929 167 F CB 1.911 40.952 39.000 0.069 0.000 1.237 167 F HN -0.183 nan 8.300 nan 0.000 0.468 168 T N -0.981 113.707 114.554 0.224 0.000 2.927 168 T HA 0.927 5.277 4.350 -0.001 0.000 0.286 168 T C -0.137 174.634 174.700 0.119 0.000 1.040 168 T CA -0.379 61.798 62.100 0.127 0.000 1.010 168 T CB 1.631 70.546 68.868 0.078 0.000 1.177 168 T HN 1.554 nan 8.240 nan 0.000 0.546 169 G N 0.992 109.838 108.800 0.077 0.000 2.515 169 G HA2 0.203 4.162 3.960 -0.001 0.000 0.686 169 G HA3 0.203 4.162 3.960 -0.001 0.000 0.686 169 G C -3.233 171.695 174.900 0.045 0.000 1.274 169 G CA -0.710 44.426 45.100 0.059 0.000 0.874 169 G HN 0.806 nan 8.290 nan 0.000 0.631 170 P HA 0.300 nan 4.420 nan 0.000 0.268 170 P C 0.725 178.038 177.300 0.021 0.000 1.205 170 P CA -0.182 62.932 63.100 0.024 0.000 0.771 170 P CB 0.590 32.301 31.700 0.018 0.000 0.858 171 L N 2.481 123.714 121.223 0.018 0.000 2.578 171 L HA 0.045 4.384 4.340 -0.001 0.000 0.279 171 L C 0.808 177.682 176.870 0.007 0.000 1.227 171 L CA 1.101 55.949 54.840 0.013 0.000 0.900 171 L CB -0.378 41.688 42.059 0.012 0.000 1.144 171 L HN 0.443 nan 8.230 nan 0.000 0.496 172 T N 1.721 116.277 114.554 0.002 0.000 2.886 172 T HA 0.238 4.588 4.350 -0.001 0.000 0.292 172 T C -0.171 174.524 174.700 -0.008 0.000 1.012 172 T CA -0.612 61.486 62.100 -0.003 0.000 0.982 172 T CB 1.794 70.658 68.868 -0.007 0.000 1.018 172 T HN 0.544 nan 8.240 nan 0.000 0.451 173 S N 2.659 118.355 115.700 -0.007 0.000 2.558 173 S HA 0.202 4.671 4.470 -0.001 0.000 0.288 173 S C 0.910 175.502 174.600 -0.013 0.000 1.318 173 S CA -0.652 57.544 58.200 -0.008 0.000 1.056 173 S CB -0.293 62.903 63.200 -0.007 0.000 0.853 173 S HN 0.669 nan 8.310 nan 0.000 0.505 174 I N 0.279 120.842 120.570 -0.013 0.000 2.634 174 I HA 0.371 4.541 4.170 -0.001 0.000 0.284 174 I C -2.419 173.689 176.117 -0.014 0.000 1.124 174 I CA -1.985 59.304 61.300 -0.017 0.000 1.417 174 I CB -0.390 37.601 38.000 -0.014 0.000 1.396 174 I HN 0.290 nan 8.210 nan 0.000 0.571 175 P HA 0.137 nan 4.420 nan 0.000 0.270 175 P C 0.000 177.298 177.300 -0.004 0.000 1.223 175 P CA -0.407 62.687 63.100 -0.011 0.000 0.785 175 P CB 0.555 32.249 31.700 -0.010 0.000 0.923 176 K N 0.321 120.720 120.400 -0.002 0.000 2.103 176 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 176 K C 0.361 176.966 176.600 0.009 0.000 1.052 176 K CA 1.103 57.392 56.287 0.002 0.000 0.945 176 K CB -0.173 32.327 32.500 0.000 0.000 0.722 176 K HN 0.494 nan 8.250 nan 0.000 0.443 177 D N 1.086 121.497 120.400 0.019 0.000 2.456 177 D HA 0.208 4.847 4.640 -0.001 0.000 0.219 177 D C -1.003 175.315 176.300 0.031 0.000 1.126 177 D CA -0.185 53.834 54.000 0.032 0.000 0.890 177 D CB 0.121 40.956 40.800 0.057 0.000 1.025 177 D HN -0.020 nan 8.370 nan 0.000 0.511 178 I N 4.444 125.022 120.570 0.014 0.000 2.378 178 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 178 I C -1.816 174.299 176.117 -0.003 0.000 0.992 178 I CA -2.224 59.079 61.300 0.004 0.000 1.154 178 I CB 1.758 39.756 38.000 -0.002 0.000 1.315 178 I HN 0.224 nan 8.210 nan 0.000 0.448 179 P HA 0.058 nan 4.420 nan 0.000 0.267 179 P C 0.021 177.311 177.300 -0.016 0.000 1.200 179 P CA -0.112 62.970 63.100 -0.029 0.000 0.772 179 P CB 0.693 32.358 31.700 -0.058 0.000 0.855 180 D N 0.553 120.946 120.400 -0.011 0.000 2.182 180 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 180 D C 1.010 177.311 176.300 0.001 0.000 0.986 180 D CA 1.395 55.393 54.000 -0.002 0.000 0.847 180 D CB -0.477 40.324 40.800 0.001 0.000 0.942 180 D HN 0.489 nan 8.370 nan 0.000 0.467 181 N N -0.443 118.257 118.700 -0.000 0.000 2.521 181 N HA 0.060 4.800 4.740 -0.001 0.000 0.188 181 N C -0.074 175.440 175.510 0.008 0.000 1.146 181 N CA -0.094 52.961 53.050 0.008 0.000 0.893 181 N CB 0.575 39.071 38.487 0.016 0.000 0.975 181 N HN 0.159 nan 8.380 nan 0.000 0.451 182 I N 1.916 122.487 120.570 0.001 0.000 2.307 182 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 182 I C -0.358 175.763 176.117 0.007 0.000 1.021 182 I CA -0.557 60.746 61.300 0.005 0.000 1.224 182 I CB 1.271 39.269 38.000 -0.003 0.000 1.376 182 I HN -0.097 nan 8.210 nan 0.000 0.470 183 I N 6.314 126.891 120.570 0.012 0.000 2.363 183 I HA 0.169 4.339 4.170 -0.001 0.000 0.292 183 I C 0.927 177.050 176.117 0.011 0.000 1.075 183 I CA -0.023 61.284 61.300 0.012 0.000 1.333 183 I CB 0.986 38.994 38.000 0.015 0.000 1.415 183 I HN 0.620 nan 8.210 nan 0.000 0.502 184 A N 5.699 128.523 122.820 0.007 0.000 2.990 184 A HA 0.099 4.418 4.320 -0.001 0.000 0.282 184 A C 0.995 178.584 177.584 0.007 0.000 1.688 184 A CA -0.478 51.563 52.037 0.005 0.000 1.391 184 A CB -0.569 18.432 19.000 0.002 0.000 1.112 184 A HN 0.801 nan 8.150 nan 0.000 0.588 185 D N 0.730 121.136 120.400 0.010 0.000 2.349 185 D HA 0.028 4.667 4.640 -0.001 0.000 0.215 185 D C 0.530 176.835 176.300 0.009 0.000 1.016 185 D CA 0.930 54.937 54.000 0.010 0.000 0.870 185 D CB -0.480 40.328 40.800 0.013 0.000 0.917 185 D HN 0.436 nan 8.370 nan 0.000 0.524 186 V N -1.961 117.958 119.914 0.008 0.000 3.141 186 V HA 0.525 4.644 4.120 -0.001 0.000 0.312 186 V C -0.162 175.934 176.094 0.004 0.000 1.157 186 V CA -0.642 61.662 62.300 0.007 0.000 1.041 186 V CB 2.073 33.902 31.823 0.009 0.000 1.071 186 V HN -0.076 nan 8.190 nan 0.000 0.441 187 D N 0.154 120.555 120.400 0.003 0.000 2.379 187 D HA 0.533 5.173 4.640 -0.001 0.000 0.208 187 D C 0.373 176.672 176.300 -0.001 0.000 1.065 187 D CA 0.769 54.770 54.000 0.000 0.000 0.848 187 D CB 0.757 41.558 40.800 0.001 0.000 0.949 187 D HN 1.115 nan 8.370 nan 0.000 0.509 188 A N 0.230 123.050 122.820 0.000 0.000 2.486 188 A HA 0.708 5.028 4.320 -0.001 0.000 0.300 188 A C -0.793 176.792 177.584 0.001 0.000 1.048 188 A CA -0.517 51.519 52.037 -0.001 0.000 0.696 188 A CB 1.957 20.959 19.000 0.002 0.000 1.278 188 A HN 0.423 nan 8.150 nan 0.000 0.405 189 V N -1.580 118.331 119.914 -0.004 0.000 3.130 189 V HA 0.838 4.957 4.120 -0.001 0.000 0.310 189 V C -3.178 172.919 176.094 0.005 0.000 1.158 189 V CA -2.876 59.422 62.300 -0.003 0.000 1.029 189 V CB 1.652 33.457 31.823 -0.031 0.000 1.057 189 V HN 0.601 nan 8.190 nan 0.000 0.436 190 P HA 0.197 nan 4.420 nan 0.000 0.264 190 P C 0.633 177.949 177.300 0.026 0.000 1.183 190 P CA 0.264 63.394 63.100 0.051 0.000 0.763 190 P CB 0.479 32.250 31.700 0.119 0.000 0.807 191 R N 3.064 123.582 120.500 0.030 0.000 2.134 191 R HA -0.239 4.101 4.340 -0.001 0.000 0.248 191 R C 2.101 178.410 176.300 0.015 0.000 1.143 191 R CA 2.695 58.806 56.100 0.018 0.000 0.957 191 R CB -0.738 29.578 30.300 0.026 0.000 0.867 191 R HN 0.617 nan 8.270 nan 0.000 0.441 192 S N 0.081 115.820 115.700 0.065 0.000 2.399 192 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 192 S C 1.896 176.476 174.600 -0.034 0.000 1.022 192 S CA 1.194 59.455 58.200 0.101 0.000 0.983 192 S CB -0.408 62.938 63.200 0.244 0.000 0.803 192 S HN 0.352 nan 8.310 nan 0.000 0.480 193 L N 2.122 123.201 121.223 -0.239 0.000 2.044 193 L HA 0.286 4.626 4.340 -0.001 0.000 0.205 193 L C 2.716 179.404 176.870 -0.305 0.000 1.075 193 L CA 1.632 56.078 54.840 -0.656 0.000 0.747 193 L CB -1.440 40.167 42.059 -0.754 0.000 0.903 193 L HN 0.333 nan 8.230 nan 0.000 0.435 194 A N -0.696 122.027 122.820 -0.162 0.000 1.902 194 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 194 A C 2.175 179.718 177.584 -0.067 0.000 1.181 194 A CA 2.142 54.123 52.037 -0.093 0.000 0.623 194 A CB -0.535 18.433 19.000 -0.054 0.000 0.818 194 A HN 0.472 nan 8.150 nan 0.000 0.443 195 M N -1.198 118.372 119.600 -0.050 0.000 2.229 195 M HA -0.042 4.437 4.480 -0.001 0.000 0.264 195 M C 2.088 178.375 176.300 -0.022 0.000 1.063 195 M CA 0.989 56.274 55.300 -0.025 0.000 1.114 195 M CB -1.314 31.285 32.600 -0.001 0.000 1.387 195 M HN 0.440 nan 8.290 nan 0.000 0.420 196 L N 0.909 122.110 121.223 -0.037 0.000 2.027 196 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 196 L C 1.136 178.000 176.870 -0.010 0.000 1.074 196 L CA 1.335 56.167 54.840 -0.013 0.000 0.745 196 L CB -0.465 41.576 42.059 -0.030 0.000 0.898 196 L HN 0.145 nan 8.230 nan 0.000 0.433 197 I N 1.862 122.407 120.570 -0.041 0.000 2.668 197 I HA -0.003 4.166 4.170 -0.001 0.000 0.309 197 I C -0.341 175.791 176.117 0.025 0.000 1.195 197 I CA 0.494 61.792 61.300 -0.002 0.000 1.919 197 I CB -1.044 36.935 38.000 -0.035 0.000 1.551 197 I HN 0.328 nan 8.210 nan 0.000 0.908 198 D N 0.000 120.429 120.400 0.049 0.000 6.856 198 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 198 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 198 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683