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_A 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 IDGLSNRE 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 0.000 176.615 176.600 0.024 0.000 0.988 7 K CA 0.000 56.305 56.287 0.029 0.000 0.838 7 K CB 0.000 32.515 32.500 0.024 0.000 1.064 8 A N 3.785 126.614 122.820 0.015 0.000 2.346 8 A HA 0.485 4.805 4.320 -0.001 0.000 0.252 8 A C 0.082 177.663 177.584 -0.004 0.000 1.089 8 A CA -0.274 51.761 52.037 -0.004 0.000 0.797 8 A CB 0.303 19.276 19.000 -0.046 0.000 1.047 8 A HN 0.771 nan 8.150 nan 0.000 0.494 9 R N -0.087 120.406 120.500 -0.011 0.000 2.694 9 R HA 0.200 4.540 4.340 -0.001 0.000 0.268 9 R C 1.626 177.911 176.300 -0.024 0.000 1.061 9 R CA 0.545 56.636 56.100 -0.015 0.000 1.133 9 R CB 0.297 30.582 30.300 -0.024 0.000 1.020 9 R HN 0.865 nan 8.270 nan 0.000 0.475 10 G N 1.468 110.263 108.800 -0.009 0.000 2.479 10 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 10 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 10 G C 0.845 175.799 174.900 0.090 0.000 1.115 10 G CA 0.687 45.801 45.100 0.025 0.000 0.757 10 G HN 0.735 nan 8.290 nan 0.000 0.560 11 N N 0.012 118.710 118.700 -0.003 0.000 2.251 11 N HA 0.083 4.822 4.740 -0.001 0.000 0.217 11 N C -0.342 175.012 175.510 -0.259 0.000 1.124 11 N CA -0.156 52.845 53.050 -0.081 0.000 0.843 11 N CB 0.426 38.732 38.487 -0.302 0.000 1.024 11 N HN 0.056 nan 8.380 nan 0.000 0.501 12 V N 0.311 120.128 119.914 -0.161 0.000 2.427 12 V HA 0.781 4.900 4.120 -0.001 0.000 0.286 12 V C 0.732 176.710 176.094 -0.193 0.000 1.034 12 V CA -0.547 61.643 62.300 -0.182 0.000 0.893 12 V CB 1.115 32.849 31.823 -0.147 0.000 0.982 12 V HN 0.402 nan 8.190 nan 0.000 0.452 13 G N 2.705 111.375 108.800 -0.217 0.000 2.818 13 G HA2 0.723 4.683 3.960 -0.001 0.000 0.286 13 G HA3 0.723 4.683 3.960 -0.001 0.000 0.286 13 G C -1.590 173.153 174.900 -0.262 0.000 1.364 13 G CA -0.656 44.325 45.100 -0.199 0.000 0.938 13 G HN 0.343 nan 8.290 nan 0.000 0.490 14 F N -0.303 119.650 119.950 0.004 0.000 2.399 14 F HA 0.584 5.111 4.527 -0.001 0.000 0.334 14 F C 0.354 176.170 175.800 0.028 0.000 1.097 14 F CA -0.487 57.524 58.000 0.018 0.000 1.076 14 F CB 2.277 41.286 39.000 0.015 0.000 1.162 14 F HN 0.098 nan 8.300 nan 0.000 0.495 15 V N 2.456 122.501 119.914 0.218 0.000 2.540 15 V HA 0.801 4.920 4.120 -0.001 0.000 0.302 15 V C -0.596 175.590 176.094 0.154 0.000 1.035 15 V CA -0.921 61.456 62.300 0.130 0.000 0.873 15 V CB 1.598 33.432 31.823 0.017 0.000 0.992 15 V HN 0.873 nan 8.190 nan 0.000 0.428 16 A N 3.129 126.032 122.820 0.137 0.000 2.335 16 A HA 0.939 5.258 4.320 -0.001 0.000 0.304 16 A C 0.249 177.833 177.584 -0.000 0.000 1.118 16 A CA 0.260 52.376 52.037 0.132 0.000 0.757 16 A CB 1.538 20.708 19.000 0.284 0.000 1.188 16 A HN 1.068 nan 8.150 nan 0.000 0.460 17 G N -0.017 108.713 108.800 -0.116 0.000 3.324 17 G HA2 0.381 4.340 3.960 -0.001 0.000 0.188 17 G HA3 0.381 4.340 3.960 -0.001 0.000 0.188 17 G C 0.967 175.758 174.900 -0.181 0.000 1.384 17 G CA 0.709 45.737 45.100 -0.120 0.000 0.841 17 G HN 0.564 nan 8.290 nan 0.000 0.758 18 S N -0.481 115.118 115.700 -0.168 0.000 2.453 18 S HA 0.232 4.701 4.470 -0.001 0.000 0.231 18 S C 1.045 175.501 174.600 -0.241 0.000 1.005 18 S CA 1.194 59.295 58.200 -0.165 0.000 0.949 18 S CB -0.115 63.022 63.200 -0.104 0.000 0.774 18 S HN 0.523 nan 8.310 nan 0.000 0.510 19 S N -1.097 114.435 115.700 -0.280 0.000 2.806 19 S HA 0.676 5.146 4.470 -0.001 0.000 0.306 19 S C -2.121 172.250 174.600 -0.382 0.000 1.167 19 S CA -0.682 57.321 58.200 -0.328 0.000 0.847 19 S CB 0.586 63.708 63.200 -0.130 0.000 1.216 19 S HN 0.124 nan 8.310 nan 0.000 0.532 20 Y N 0.486 120.778 120.300 -0.013 0.000 2.335 20 Y HA 0.710 5.259 4.550 -0.001 0.000 0.338 20 Y C 0.886 176.796 175.900 0.017 0.000 0.977 20 Y CA -0.116 57.989 58.100 0.008 0.000 1.114 20 Y CB 1.618 40.092 38.460 0.024 0.000 1.182 20 Y HN 0.891 nan 8.280 nan 0.000 0.463 21 G N 0.714 109.625 108.800 0.185 0.000 2.911 21 G HA2 0.609 4.568 3.960 -0.001 0.000 0.299 21 G HA3 0.609 4.568 3.960 -0.001 0.000 0.299 21 G C -1.257 173.711 174.900 0.114 0.000 1.283 21 G CA -0.836 44.325 45.100 0.101 0.000 0.805 21 G HN 0.337 nan 8.290 nan 0.000 0.548 22 T N -0.870 113.703 114.554 0.032 0.000 2.908 22 T HA 0.753 5.102 4.350 -0.001 0.000 0.290 22 T C 0.036 174.712 174.700 -0.041 0.000 1.034 22 T CA 0.102 62.184 62.100 -0.031 0.000 1.010 22 T CB 1.755 70.601 68.868 -0.036 0.000 1.068 22 T HN 1.052 nan 8.240 nan 0.000 0.481 23 G N 0.619 109.379 108.800 -0.065 0.000 2.733 23 G HA2 0.718 4.677 3.960 -0.001 0.000 0.288 23 G HA3 0.718 4.677 3.960 -0.001 0.000 0.288 23 G C -1.156 173.708 174.900 -0.059 0.000 1.373 23 G CA -0.805 44.273 45.100 -0.037 0.000 0.895 23 G HN 0.915 nan 8.290 nan 0.000 0.479 24 S N -1.543 114.150 115.700 -0.012 0.000 2.569 24 S HA 0.775 5.245 4.470 -0.001 0.000 0.280 24 S C -1.180 173.272 174.600 -0.247 0.000 1.111 24 S CA -0.713 57.418 58.200 -0.116 0.000 0.887 24 S CB 1.947 65.217 63.200 0.116 0.000 1.095 24 S HN 0.846 nan 8.310 nan 0.000 0.476 25 V N 1.799 121.281 119.914 -0.720 0.000 2.604 25 V HA 0.724 4.844 4.120 -0.001 0.000 0.305 25 V C -1.222 174.316 176.094 -0.926 0.000 1.043 25 V CA -0.414 61.401 62.300 -0.808 0.000 0.888 25 V CB 1.033 32.044 31.823 -1.354 0.000 0.995 25 V HN 1.004 nan 8.190 nan 0.000 0.429 26 W N 0.735 121.887 121.300 -0.248 0.000 3.047 26 W HA 0.682 5.342 4.660 -0.000 0.000 0.341 26 W C -0.349 176.167 176.519 -0.005 0.000 1.225 26 W CA -0.671 56.642 57.345 -0.054 0.000 1.150 26 W CB 1.518 30.923 29.460 -0.091 0.000 1.470 26 W HN 0.317 nan 8.180 nan 0.000 0.578 27 T N 2.292 117.025 114.554 0.299 0.000 2.824 27 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 27 T C -0.988 173.744 174.700 0.054 0.000 0.995 27 T CA -0.725 61.477 62.100 0.171 0.000 1.009 27 T CB 1.289 70.253 68.868 0.161 0.000 0.955 27 T HN 0.398 nan 8.240 nan 0.000 0.452 28 R N 2.854 123.364 120.500 0.016 0.000 2.518 28 R HA 0.200 4.539 4.340 -0.001 0.000 0.287 28 R C -0.856 175.433 176.300 -0.018 0.000 1.135 28 R CA -0.546 55.527 56.100 -0.045 0.000 0.967 28 R CB 0.488 30.731 30.300 -0.095 0.000 1.212 28 R HN 0.704 nan 8.270 nan 0.000 0.422 29 N N 3.142 121.831 118.700 -0.017 0.000 2.689 29 N HA -0.273 4.467 4.740 -0.001 0.000 0.263 29 N C -0.294 175.220 175.510 0.006 0.000 0.987 29 N CA 1.685 54.732 53.050 -0.004 0.000 0.782 29 N CB -0.926 37.556 38.487 -0.008 0.000 0.903 29 N HN 0.969 nan 8.380 nan 0.000 0.547 30 N N -1.570 117.140 118.700 0.015 0.000 2.828 30 N HA -0.253 4.487 4.740 -0.001 0.000 0.248 30 N C -0.477 175.049 175.510 0.027 0.000 1.044 30 N CA 2.000 55.063 53.050 0.022 0.000 0.851 30 N CB -0.307 38.189 38.487 0.015 0.000 1.136 30 N HN 0.875 nan 8.380 nan 0.000 0.572 31 E N -1.290 118.926 120.200 0.027 0.000 2.299 31 E HA 0.569 4.919 4.350 -0.001 0.000 0.265 31 E C -0.882 175.746 176.600 0.047 0.000 0.911 31 E CA -0.980 55.436 56.400 0.027 0.000 0.789 31 E CB 1.881 31.587 29.700 0.009 0.000 1.246 31 E HN -0.029 nan 8.360 nan 0.000 0.427 32 V N 2.235 122.174 119.914 0.042 0.000 2.370 32 V HA 0.257 4.377 4.120 -0.001 0.000 0.279 32 V C -0.348 175.735 176.094 -0.018 0.000 1.029 32 V CA -0.678 61.645 62.300 0.038 0.000 0.870 32 V CB 1.385 33.237 31.823 0.049 0.000 0.984 32 V HN 0.529 nan 8.190 nan 0.000 0.451 33 V N 5.881 125.799 119.914 0.006 0.000 2.435 33 V HA 0.517 4.637 4.120 -0.001 0.000 0.290 33 V C -0.218 175.910 176.094 0.056 0.000 1.030 33 V CA -0.606 61.714 62.300 0.032 0.000 0.881 33 V CB 1.944 33.807 31.823 0.067 0.000 0.983 33 V HN 0.575 nan 8.190 nan 0.000 0.445 34 V N 6.325 126.249 119.914 0.017 0.000 2.409 34 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 34 V C -0.269 175.922 176.094 0.162 0.000 1.020 34 V CA -0.419 61.908 62.300 0.045 0.000 0.848 34 V CB 1.541 33.334 31.823 -0.049 0.000 0.990 34 V HN 0.639 nan 8.190 nan 0.000 0.430 35 L N 4.159 125.495 121.223 0.188 0.000 2.331 35 L HA 0.897 5.236 4.340 -0.001 0.000 0.275 35 L C 0.159 177.027 176.870 -0.003 0.000 1.022 35 L CA -0.061 54.812 54.840 0.056 0.000 0.812 35 L CB 2.078 44.152 42.059 0.025 0.000 1.257 35 L HN 0.745 nan 8.230 nan 0.000 0.435 36 T N 0.475 114.926 114.554 -0.172 0.000 2.653 36 T HA 0.645 4.995 4.350 -0.001 0.000 0.306 36 T C -1.754 172.755 174.700 -0.318 0.000 1.426 36 T CA -0.087 61.883 62.100 -0.217 0.000 1.008 36 T CB 1.423 70.144 68.868 -0.246 0.000 1.692 36 T HN 0.690 nan 8.240 nan 0.000 0.483 37 A N 0.931 123.574 122.820 -0.294 0.000 2.306 37 A HA 0.632 4.952 4.320 -0.001 0.000 0.314 37 A C 1.332 178.719 177.584 -0.328 0.000 1.164 37 A CA 0.113 51.993 52.037 -0.262 0.000 0.822 37 A CB 0.611 19.468 19.000 -0.238 0.000 1.130 37 A HN 0.795 nan 8.150 nan 0.000 0.496 38 S N 1.000 116.591 115.700 -0.181 0.000 2.383 38 S HA -0.185 4.284 4.470 -0.001 0.000 0.229 38 S C 1.787 176.305 174.600 -0.137 0.000 1.030 38 S CA 1.768 59.878 58.200 -0.150 0.000 1.002 38 S CB -0.515 62.666 63.200 -0.031 0.000 0.829 38 S HN 0.957 nan 8.310 nan 0.000 0.467 39 H N 0.384 119.389 119.070 -0.109 0.000 2.495 39 H HA 0.158 4.713 4.556 -0.001 0.000 0.287 39 H C 1.861 177.124 175.328 -0.109 0.000 1.033 39 H CA 0.965 56.957 56.048 -0.093 0.000 1.307 39 H CB -0.634 29.086 29.762 -0.070 0.000 1.401 39 H HN 0.268 nan 8.280 nan 0.000 0.555 40 V N 1.192 120.729 119.914 -0.628 0.000 2.379 40 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 40 V C 2.927 178.835 176.094 -0.309 0.000 1.044 40 V CA 1.136 63.172 62.300 -0.440 0.000 1.036 40 V CB -0.327 31.240 31.823 -0.426 0.000 0.664 40 V HN 0.236 nan 8.190 nan 0.000 0.453 41 V N -0.198 119.504 119.914 -0.353 0.000 2.237 41 V HA 0.169 4.288 4.120 -0.001 0.000 0.245 41 V C 1.236 177.228 176.094 -0.170 0.000 1.046 41 V CA 1.637 63.747 62.300 -0.317 0.000 1.007 41 V CB -1.273 30.282 31.823 -0.447 0.000 0.638 41 V HN 0.804 nan 8.190 nan 0.000 0.445 42 G N -0.788 107.935 108.800 -0.129 0.000 2.662 42 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.686 42 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.686 42 G C 0.272 175.148 174.900 -0.039 0.000 1.271 42 G CA 0.241 45.299 45.100 -0.070 0.000 0.816 42 G HN 0.472 nan 8.290 nan 0.000 0.608 43 R N 0.287 120.774 120.500 -0.022 0.000 2.127 43 R HA 0.108 4.448 4.340 -0.001 0.000 0.238 43 R C 2.777 179.078 176.300 0.002 0.000 1.134 43 R CA 2.838 58.934 56.100 -0.007 0.000 0.975 43 R CB -0.523 29.773 30.300 -0.006 0.000 0.865 43 R HN 1.598 nan 8.270 nan 0.000 0.447 44 A N 0.330 123.149 122.820 -0.001 0.000 2.225 44 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 44 A C 0.704 178.305 177.584 0.029 0.000 1.164 44 A CA 1.217 53.260 52.037 0.010 0.000 0.710 44 A CB -0.661 18.342 19.000 0.004 0.000 0.780 44 A HN 0.780 nan 8.150 nan 0.000 0.473 45 N N -3.493 115.227 118.700 0.034 0.000 2.778 45 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 45 N C -0.083 175.520 175.510 0.155 0.000 1.069 45 N CA 1.388 54.487 53.050 0.082 0.000 0.831 45 N CB -1.111 37.426 38.487 0.084 0.000 1.142 45 N HN 0.684 nan 8.380 nan 0.000 0.573 46 M N 0.128 119.795 119.600 0.111 0.000 2.456 46 M HA 0.691 5.171 4.480 -0.001 0.000 0.324 46 M C -1.168 175.211 176.300 0.132 0.000 1.124 46 M CA -0.406 54.980 55.300 0.144 0.000 0.959 46 M CB 1.762 34.409 32.600 0.078 0.000 1.692 46 M HN 0.075 nan 8.290 nan 0.000 0.444 47 A N 1.854 124.807 122.820 0.222 0.000 2.604 47 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 47 A C -1.227 176.472 177.584 0.193 0.000 1.067 47 A CA -0.672 51.460 52.037 0.157 0.000 0.683 47 A CB 1.694 20.718 19.000 0.039 0.000 1.281 47 A HN 0.620 nan 8.150 nan 0.000 0.407 48 T N 1.753 116.382 114.554 0.125 0.000 2.771 48 T HA 0.514 4.864 4.350 -0.001 0.000 0.281 48 T C -0.462 174.312 174.700 0.123 0.000 0.982 48 T CA -0.146 62.022 62.100 0.113 0.000 0.978 48 T CB 0.806 69.725 68.868 0.086 0.000 0.930 48 T HN 0.787 nan 8.240 nan 0.000 0.447 49 L N 3.573 124.863 121.223 0.112 0.000 2.307 49 L HA 0.612 4.952 4.340 -0.001 0.000 0.282 49 L C -0.143 176.780 176.870 0.088 0.000 1.051 49 L CA -0.217 54.682 54.840 0.098 0.000 0.804 49 L CB 0.798 42.892 42.059 0.058 0.000 1.197 49 L HN 0.485 nan 8.230 nan 0.000 0.431 50 K N 6.621 127.093 120.400 0.121 0.000 2.450 50 K HA 0.587 4.906 4.320 -0.001 0.000 0.257 50 K C -1.763 174.920 176.600 0.138 0.000 0.953 50 K CA -0.582 55.784 56.287 0.132 0.000 0.844 50 K CB 1.102 33.700 32.500 0.163 0.000 1.103 50 K HN 0.809 nan 8.250 nan 0.000 0.429 51 I N 4.085 124.715 120.570 0.101 0.000 2.644 51 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 51 I C 0.272 176.468 176.117 0.131 0.000 1.180 51 I CA 0.241 61.599 61.300 0.097 0.000 1.040 51 I CB 1.543 39.553 38.000 0.017 0.000 1.255 51 I HN 0.955 nan 8.210 nan 0.000 0.422 52 G N 6.471 115.348 108.800 0.130 0.000 2.611 52 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.301 52 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.301 52 G C 0.191 175.145 174.900 0.090 0.000 1.233 52 G CA 0.736 45.902 45.100 0.111 0.000 0.993 52 G HN 0.671 nan 8.290 nan 0.000 0.553 53 D N 1.812 122.258 120.400 0.077 0.000 2.340 53 D HA 0.504 5.144 4.640 -0.001 0.000 0.217 53 D C 1.110 177.448 176.300 0.064 0.000 1.081 53 D CA 0.840 54.875 54.000 0.060 0.000 0.842 53 D CB 0.231 41.057 40.800 0.043 0.000 0.934 53 D HN 0.805 nan 8.370 nan 0.000 0.511 54 A N 0.839 123.710 122.820 0.084 0.000 2.301 54 A HA 0.606 4.926 4.320 -0.001 0.000 0.298 54 A C -0.171 177.454 177.584 0.069 0.000 1.185 54 A CA -0.385 51.700 52.037 0.080 0.000 0.830 54 A CB 0.607 19.673 19.000 0.111 0.000 1.112 54 A HN 0.186 nan 8.150 nan 0.000 0.508 55 M N 3.549 123.182 119.600 0.055 0.000 2.197 55 M HA 0.640 5.119 4.480 -0.001 0.000 0.301 55 M C -2.192 174.134 176.300 0.042 0.000 0.987 55 M CA -0.788 54.543 55.300 0.051 0.000 0.921 55 M CB 1.406 34.033 32.600 0.045 0.000 1.569 55 M HN 0.637 nan 8.290 nan 0.000 0.431 56 L N 4.307 125.554 121.223 0.040 0.000 2.464 56 L HA 0.611 4.951 4.340 -0.001 0.000 0.266 56 L C -1.066 175.823 176.870 0.032 0.000 0.965 56 L CA 0.172 55.028 54.840 0.027 0.000 0.833 56 L CB 2.660 44.725 42.059 0.011 0.000 1.296 56 L HN 0.674 nan 8.230 nan 0.000 0.405 57 T N 5.715 120.285 114.554 0.027 0.000 2.806 57 T HA 0.716 5.066 4.350 -0.001 0.000 0.290 57 T C -0.318 174.386 174.700 0.006 0.000 0.966 57 T CA -0.108 62.016 62.100 0.039 0.000 1.060 57 T CB 0.504 69.394 68.868 0.036 0.000 0.927 57 T HN 0.441 nan 8.240 nan 0.000 0.485 58 L N 1.795 123.028 121.223 0.016 0.000 2.350 58 L HA 0.601 4.940 4.340 -0.001 0.000 0.260 58 L C 0.229 177.035 176.870 -0.107 0.000 1.015 58 L CA -0.993 53.766 54.840 -0.134 0.000 0.821 58 L CB 2.355 44.194 42.059 -0.366 0.000 1.370 58 L HN 0.473 nan 8.230 nan 0.000 0.416 59 T N 0.895 115.319 114.554 -0.216 0.000 2.824 59 T HA 0.652 5.001 4.350 -0.001 0.000 0.280 59 T C -1.012 173.539 174.700 -0.250 0.000 0.995 59 T CA -0.168 61.884 62.100 -0.079 0.000 1.009 59 T CB 0.594 69.439 68.868 -0.038 0.000 0.955 59 T HN 0.118 nan 8.240 nan 0.000 0.452 60 F N 2.327 122.271 119.950 -0.009 0.000 2.495 60 F HA 0.460 4.987 4.527 -0.001 0.000 0.327 60 F C 0.718 176.521 175.800 0.006 0.000 1.103 60 F CA -1.125 56.870 58.000 -0.008 0.000 0.949 60 F CB 1.531 40.514 39.000 -0.029 0.000 1.142 60 F HN 0.174 nan 8.300 nan 0.000 0.457 61 K N 3.383 123.887 120.400 0.174 0.000 2.172 61 K HA 0.493 4.813 4.320 -0.001 0.000 0.276 61 K C -0.758 175.945 176.600 0.172 0.000 1.013 61 K CA -0.785 55.585 56.287 0.138 0.000 0.913 61 K CB 1.638 34.198 32.500 0.100 0.000 1.055 61 K HN 0.584 nan 8.250 nan 0.000 0.461 62 K N 1.683 122.162 120.400 0.131 0.000 2.318 62 K HA 0.287 4.606 4.320 -0.001 0.000 0.249 62 K C -0.685 175.983 176.600 0.113 0.000 0.942 62 K CA -0.895 55.468 56.287 0.127 0.000 0.808 62 K CB 1.356 33.903 32.500 0.079 0.000 1.189 62 K HN 0.341 nan 8.250 nan 0.000 0.428 63 N N 1.497 120.281 118.700 0.141 0.000 2.609 63 N HA 0.267 5.007 4.740 -0.001 0.000 0.268 63 N C -0.033 175.525 175.510 0.081 0.000 1.106 63 N CA 0.715 53.815 53.050 0.082 0.000 0.823 63 N CB 1.085 39.595 38.487 0.038 0.000 1.263 63 N HN 0.830 nan 8.380 nan 0.000 0.533 64 G N 3.489 112.316 108.800 0.046 0.000 2.574 64 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.286 64 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.286 64 G C 0.425 175.362 174.900 0.062 0.000 1.212 64 G CA 0.619 45.741 45.100 0.036 0.000 0.979 64 G HN 0.562 nan 8.290 nan 0.000 0.557 65 D N -0.260 120.183 120.400 0.071 0.000 2.349 65 D HA 0.246 4.886 4.640 -0.001 0.000 0.224 65 D C 0.674 177.028 176.300 0.090 0.000 1.029 65 D CA -0.087 53.964 54.000 0.084 0.000 0.879 65 D CB -0.121 40.737 40.800 0.097 0.000 0.906 65 D HN 0.284 nan 8.370 nan 0.000 0.528 66 F N 1.084 121.020 119.950 -0.023 0.000 2.424 66 F HA 0.509 5.036 4.527 -0.001 0.000 0.356 66 F C -0.260 175.538 175.800 -0.003 0.000 1.110 66 F CA -0.756 57.226 58.000 -0.031 0.000 1.161 66 F CB 0.641 39.597 39.000 -0.074 0.000 1.115 66 F HN -0.116 nan 8.300 nan 0.000 0.507 67 A N 6.031 128.619 122.820 -0.386 0.000 2.343 67 A HA 0.544 4.863 4.320 -0.001 0.000 0.316 67 A C -1.033 176.519 177.584 -0.053 0.000 1.104 67 A CA -0.613 51.347 52.037 -0.129 0.000 0.768 67 A CB 1.030 19.896 19.000 -0.225 0.000 1.213 67 A HN 0.781 nan 8.150 nan 0.000 0.456 68 E N 2.045 122.382 120.200 0.227 0.000 2.234 68 E HA 0.670 5.019 4.350 -0.001 0.000 0.266 68 E C -0.818 175.844 176.600 0.103 0.000 0.877 68 E CA -0.665 55.864 56.400 0.215 0.000 0.758 68 E CB 1.800 31.669 29.700 0.280 0.000 1.170 68 E HN 0.882 nan 8.360 nan 0.000 0.415 69 A N 2.986 125.714 122.820 -0.153 0.000 2.356 69 A HA 0.724 5.044 4.320 -0.001 0.000 0.323 69 A C -0.658 176.796 177.584 -0.217 0.000 1.119 69 A CA -0.595 51.167 52.037 -0.458 0.000 0.790 69 A CB 1.477 19.782 19.000 -1.158 0.000 1.273 69 A HN 0.573 nan 8.150 nan 0.000 0.452 70 V N -1.075 118.731 119.914 -0.181 0.000 2.769 70 V HA 0.960 5.079 4.120 -0.001 0.000 0.312 70 V C -0.294 175.737 176.094 -0.106 0.000 1.061 70 V CA 0.218 62.457 62.300 -0.101 0.000 0.931 70 V CB 1.138 32.932 31.823 -0.049 0.000 1.010 70 V HN 1.388 nan 8.190 nan 0.000 0.433 71 T N 1.733 116.244 114.554 -0.071 0.000 2.626 71 T HA 0.775 5.124 4.350 -0.001 0.000 0.299 71 T C -0.259 174.435 174.700 -0.010 0.000 1.181 71 T CA 0.368 62.439 62.100 -0.050 0.000 1.053 71 T CB 1.697 70.526 68.868 -0.064 0.000 1.566 71 T HN 1.565 nan 8.240 nan 0.000 0.486 72 T N -0.203 114.357 114.554 0.011 0.000 2.926 72 T HA 0.487 4.836 4.350 -0.001 0.000 0.289 72 T C 0.767 175.510 174.700 0.071 0.000 1.054 72 T CA -0.782 61.339 62.100 0.035 0.000 1.015 72 T CB 1.594 70.476 68.868 0.024 0.000 1.167 72 T HN 0.450 nan 8.240 nan 0.000 0.526 73 Q N 0.671 120.520 119.800 0.081 0.000 2.170 73 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 73 Q C 2.473 178.519 176.000 0.076 0.000 0.976 73 Q CA 1.934 57.798 55.803 0.102 0.000 0.858 73 Q CB -0.517 28.262 28.738 0.067 0.000 0.907 73 Q HN 0.913 nan 8.270 nan 0.000 0.433 74 S N -0.051 115.679 115.700 0.050 0.000 2.481 74 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 74 S C 1.443 176.069 174.600 0.042 0.000 0.996 74 S CA 0.513 58.735 58.200 0.037 0.000 0.942 74 S CB 0.157 63.371 63.200 0.024 0.000 0.768 74 S HN 0.188 nan 8.310 nan 0.000 0.520 75 E N 0.257 120.486 120.200 0.049 0.000 2.251 75 E HA 0.310 4.659 4.350 -0.001 0.000 0.194 75 E C -0.123 176.519 176.600 0.070 0.000 0.964 75 E CA 0.265 56.692 56.400 0.044 0.000 0.868 75 E CB 0.228 29.942 29.700 0.023 0.000 0.828 75 E HN 0.424 nan 8.360 nan 0.000 0.481 76 L N 2.332 123.624 121.223 0.114 0.000 2.470 76 L HA 0.313 4.652 4.340 -0.001 0.000 0.256 76 L C -2.753 174.338 176.870 0.368 0.000 1.357 76 L CA -1.997 52.964 54.840 0.202 0.000 0.902 76 L CB 1.398 43.527 42.059 0.117 0.000 1.121 76 L HN -0.235 nan 8.230 nan 0.000 0.507 77 P HA 0.590 nan 4.420 nan 0.000 0.274 77 P C -0.122 177.135 177.300 -0.072 0.000 1.231 77 P CA 0.192 63.354 63.100 0.103 0.000 0.790 77 P CB 1.608 33.321 31.700 0.021 0.000 0.951 78 G N 0.909 109.441 108.800 -0.446 0.000 2.350 78 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.305 78 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.305 78 G C -1.305 172.919 174.900 -1.126 0.000 1.479 78 G CA -0.762 43.705 45.100 -1.055 0.000 0.949 78 G HN 0.499 nan 8.290 nan 0.000 0.651 79 N N 0.523 118.709 118.700 -0.856 0.000 3.124 79 N HA 0.294 5.034 4.740 -0.001 0.000 0.284 79 N C -0.279 174.999 175.510 -0.387 0.000 1.209 79 N CA -0.483 52.279 53.050 -0.480 0.000 1.149 79 N CB -0.285 38.036 38.487 -0.276 0.000 1.434 79 N HN 0.438 nan 8.380 nan 0.000 0.529 80 W N 2.719 123.985 121.300 -0.058 0.000 2.216 80 W HA 0.272 4.932 4.660 -0.001 0.000 0.326 80 W C -1.534 174.957 176.519 -0.047 0.000 1.319 80 W CA -1.888 55.401 57.345 -0.094 0.000 1.213 80 W CB 0.161 29.564 29.460 -0.094 0.000 1.171 80 W HN 0.280 nan 8.180 nan 0.000 0.557 81 P HA -0.072 nan 4.420 nan 0.000 0.269 81 P C -0.564 176.907 177.300 0.284 0.000 1.209 81 P CA -0.169 63.040 63.100 0.182 0.000 0.776 81 P CB 0.811 32.605 31.700 0.158 0.000 0.876 82 Q N 1.113 121.012 119.800 0.165 0.000 2.330 82 Q HA 0.151 4.491 4.340 -0.001 0.000 0.279 82 Q C -0.669 175.260 176.000 -0.119 0.000 1.024 82 Q CA 0.063 55.861 55.803 -0.009 0.000 0.900 82 Q CB -0.021 28.640 28.738 -0.128 0.000 1.221 82 Q HN 0.303 nan 8.270 nan 0.000 0.396 83 L N 5.894 126.962 121.223 -0.257 0.000 2.278 83 L HA 0.286 4.626 4.340 -0.001 0.000 0.287 83 L C -1.237 175.171 176.870 -0.770 0.000 1.072 83 L CA 0.349 54.869 54.840 -0.533 0.000 0.819 83 L CB 0.338 42.067 42.059 -0.551 0.000 1.176 83 L HN 0.650 nan 8.230 nan 0.000 0.435 84 H N 5.629 124.454 119.070 -0.409 0.000 2.547 84 H HA 0.364 4.920 4.556 -0.001 0.000 0.342 84 H C -0.960 174.199 175.328 -0.281 0.000 1.048 84 H CA -0.530 55.342 56.048 -0.295 0.000 1.204 84 H CB 1.168 30.855 29.762 -0.124 0.000 1.493 84 H HN 0.368 nan 8.280 nan 0.000 0.511 85 F N 1.376 121.296 119.950 -0.050 0.000 2.379 85 F HA 0.576 5.103 4.527 -0.001 0.000 0.332 85 F C 0.558 176.318 175.800 -0.066 0.000 1.096 85 F CA -0.812 57.127 58.000 -0.102 0.000 1.105 85 F CB 1.457 40.378 39.000 -0.131 0.000 1.189 85 F HN 0.574 nan 8.300 nan 0.000 0.515 86 A N 2.447 125.346 122.820 0.131 0.000 2.572 86 A HA 0.589 4.908 4.320 -0.001 0.000 0.295 86 A C -0.957 176.616 177.584 -0.018 0.000 1.072 86 A CA -0.962 51.097 52.037 0.036 0.000 0.691 86 A CB 1.357 20.368 19.000 0.018 0.000 1.291 86 A HN 0.756 nan 8.150 nan 0.000 0.404 87 Q N 2.069 121.851 119.800 -0.032 0.000 2.395 87 Q HA 0.423 4.762 4.340 -0.001 0.000 0.271 87 Q C -2.130 173.841 176.000 -0.049 0.000 1.026 87 Q CA -1.091 54.682 55.803 -0.051 0.000 0.900 87 Q CB 0.170 28.882 28.738 -0.044 0.000 1.266 87 Q HN 0.429 nan 8.270 nan 0.000 0.430 88 P HA 0.004 nan 4.420 nan 0.000 0.268 88 P C -0.914 176.353 177.300 -0.055 0.000 1.204 88 P CA 0.023 63.093 63.100 -0.050 0.000 0.768 88 P CB 0.881 32.554 31.700 -0.044 0.000 0.842 89 T N 2.136 116.656 114.554 -0.057 0.000 2.807 89 T HA 0.245 4.595 4.350 -0.001 0.000 0.279 89 T C -0.073 174.559 174.700 -0.113 0.000 0.993 89 T CA -0.234 61.816 62.100 -0.084 0.000 0.970 89 T CB 0.559 69.388 68.868 -0.065 0.000 0.950 89 T HN 0.221 nan 8.240 nan 0.000 0.441 90 T N 3.615 118.037 114.554 -0.219 0.000 2.765 90 T HA 0.507 4.857 4.350 -0.001 0.000 0.284 90 T C 0.674 175.224 174.700 -0.250 0.000 0.946 90 T CA 0.219 62.164 62.100 -0.259 0.000 1.185 90 T CB -0.170 68.319 68.868 -0.632 0.000 0.887 90 T HN 0.937 nan 8.240 nan 0.000 0.532 91 G N 4.777 113.543 108.800 -0.057 0.000 2.317 91 G HA2 0.401 4.360 3.960 -0.001 0.000 0.293 91 G HA3 0.401 4.360 3.960 -0.001 0.000 0.293 91 G C -3.314 171.703 174.900 0.195 0.000 1.287 91 G CA -1.068 44.002 45.100 -0.049 0.000 0.850 91 G HN 0.391 nan 8.290 nan 0.000 0.515 92 P HA 0.484 nan 4.420 nan 0.000 0.269 92 P C -0.365 177.052 177.300 0.194 0.000 1.215 92 P CA 0.462 63.703 63.100 0.235 0.000 0.780 92 P CB 1.584 33.404 31.700 0.200 0.000 0.898 93 A N 1.704 124.686 122.820 0.270 0.000 2.572 93 A HA 0.600 4.920 4.320 -0.001 0.000 0.295 93 A C -0.760 177.016 177.584 0.321 0.000 1.072 93 A CA -0.525 51.634 52.037 0.204 0.000 0.691 93 A CB 1.154 20.194 19.000 0.067 0.000 1.291 93 A HN 0.363 nan 8.150 nan 0.000 0.404 94 S N 1.134 116.951 115.700 0.196 0.000 2.437 94 S HA 0.424 4.893 4.470 -0.001 0.000 0.305 94 S C -0.949 173.789 174.600 0.229 0.000 1.109 94 S CA -0.282 58.079 58.200 0.268 0.000 1.099 94 S CB 0.373 63.677 63.200 0.174 0.000 1.004 94 S HN 0.534 nan 8.310 nan 0.000 0.475 95 W N 2.604 123.943 121.300 0.064 0.000 2.342 95 W HA 0.200 4.860 4.660 -0.001 0.000 0.310 95 W C -0.565 175.980 176.519 0.042 0.000 1.128 95 W CA -0.983 56.390 57.345 0.046 0.000 1.322 95 W CB 1.012 30.461 29.460 -0.018 0.000 1.251 95 W HN 0.482 nan 8.180 nan 0.000 0.439 96 C N 3.803 123.208 119.300 0.174 0.000 2.400 96 C HA 0.133 4.593 4.460 -0.001 0.000 0.457 96 C C 1.382 176.417 174.990 0.075 0.000 1.020 96 C CA -0.309 58.779 59.018 0.117 0.000 1.258 96 C CB -1.924 25.874 27.740 0.096 0.000 1.532 96 C HN 0.519 nan 8.230 nan 0.000 0.537 97 T N -0.708 113.896 114.554 0.083 0.000 2.788 97 T HA 0.449 4.798 4.350 -0.001 0.000 0.280 97 T C 1.190 175.859 174.700 -0.052 0.000 0.984 97 T CA 0.090 62.206 62.100 0.027 0.000 0.972 97 T CB 1.076 69.980 68.868 0.059 0.000 1.039 97 T HN 0.543 nan 8.240 nan 0.000 0.530 98 A N 0.466 123.199 122.820 -0.146 0.000 2.209 98 A HA 0.166 4.485 4.320 -0.001 0.000 0.212 98 A C 1.804 179.339 177.584 -0.082 0.000 1.158 98 A CA 1.039 52.906 52.037 -0.285 0.000 0.742 98 A CB -0.984 17.542 19.000 -0.789 0.000 0.790 98 A HN 1.054 nan 8.150 nan 0.000 0.472 99 T N -3.625 110.936 114.554 0.011 0.000 3.296 99 T HA 0.523 4.872 4.350 -0.001 0.000 0.285 99 T C 0.468 175.204 174.700 0.060 0.000 1.014 99 T CA 0.324 62.461 62.100 0.062 0.000 0.920 99 T CB -0.057 68.874 68.868 0.106 0.000 1.143 99 T HN 1.716 nan 8.240 nan 0.000 0.522 100 G N 0.937 109.763 108.800 0.044 0.000 2.515 100 G HA2 0.101 4.060 3.960 -0.001 0.000 0.686 100 G HA3 0.101 4.060 3.960 -0.001 0.000 0.686 100 G C -1.733 173.213 174.900 0.078 0.000 1.274 100 G CA -1.171 43.961 45.100 0.054 0.000 0.874 100 G HN 0.241 nan 8.290 nan 0.000 0.631 101 D N 0.478 120.929 120.400 0.085 0.000 2.351 101 D HA 0.484 5.124 4.640 -0.001 0.000 0.251 101 D C 0.372 176.753 176.300 0.135 0.000 1.137 101 D CA 0.398 54.471 54.000 0.122 0.000 0.879 101 D CB 1.650 42.519 40.800 0.115 0.000 1.181 101 D HN 0.504 nan 8.370 nan 0.000 0.448 102 E N 1.380 121.692 120.200 0.187 0.000 2.109 102 E HA 0.118 4.467 4.350 -0.001 0.000 0.278 102 E C -0.800 175.919 176.600 0.199 0.000 0.954 102 E CA -0.582 55.911 56.400 0.154 0.000 0.779 102 E CB 0.643 30.410 29.700 0.113 0.000 1.093 102 E HN 0.295 nan 8.360 nan 0.000 0.401 103 E N 2.728 123.010 120.200 0.137 0.000 2.290 103 E HA 0.498 4.847 4.350 -0.001 0.000 0.277 103 E C -0.379 176.283 176.600 0.103 0.000 1.035 103 E CA -0.230 56.269 56.400 0.164 0.000 0.873 103 E CB 0.546 30.316 29.700 0.116 0.000 1.029 103 E HN 0.606 nan 8.360 nan 0.000 0.419 104 G N 3.126 112.044 108.800 0.197 0.000 2.766 104 G HA2 0.430 4.389 3.960 -0.001 0.000 0.288 104 G HA3 0.430 4.389 3.960 -0.001 0.000 0.288 104 G C -1.617 173.424 174.900 0.235 0.000 1.408 104 G CA -0.940 44.176 45.100 0.026 0.000 0.852 104 G HN 0.540 nan 8.290 nan 0.000 0.487 105 L N -0.027 121.285 121.223 0.149 0.000 2.292 105 L HA 0.840 5.180 4.340 -0.001 0.000 0.284 105 L C -0.805 176.268 176.870 0.338 0.000 1.065 105 L CA -0.661 54.317 54.840 0.231 0.000 0.806 105 L CB 1.266 43.400 42.059 0.126 0.000 1.175 105 L HN 0.458 nan 8.230 nan 0.000 0.431 106 L N 5.409 126.824 121.223 0.319 0.000 2.385 106 L HA 0.862 5.202 4.340 -0.001 0.000 0.273 106 L C -0.713 176.245 176.870 0.147 0.000 0.990 106 L CA 0.265 55.263 54.840 0.262 0.000 0.821 106 L CB 1.815 43.985 42.059 0.184 0.000 1.279 106 L HN 0.932 nan 8.230 nan 0.000 0.412 107 S N 1.704 117.472 115.700 0.112 0.000 2.625 107 S HA 0.539 5.009 4.470 -0.001 0.000 0.271 107 S C 0.524 175.150 174.600 0.045 0.000 1.161 107 S CA -0.234 57.993 58.200 0.045 0.000 0.820 107 S CB 1.044 64.273 63.200 0.049 0.000 1.137 107 S HN 0.745 nan 8.310 nan 0.000 0.470 108 G N 0.229 109.038 108.800 0.016 0.000 2.422 108 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.218 108 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.218 108 G C 0.805 175.734 174.900 0.048 0.000 1.140 108 G CA 0.864 45.978 45.100 0.023 0.000 0.775 108 G HN 0.738 nan 8.290 nan 0.000 0.545 109 E N -1.090 119.141 120.200 0.052 0.000 2.102 109 E HA 0.225 4.575 4.350 -0.001 0.000 0.190 109 E C 0.211 176.859 176.600 0.080 0.000 0.971 109 E CA 0.289 56.727 56.400 0.064 0.000 0.821 109 E CB 0.517 30.252 29.700 0.058 0.000 0.777 109 E HN 0.178 nan 8.360 nan 0.000 0.460 110 V N 0.309 120.271 119.914 0.080 0.000 2.733 110 V HA 0.329 4.449 4.120 -0.001 0.000 0.306 110 V C -1.026 175.122 176.094 0.090 0.000 1.084 110 V CA -0.976 61.367 62.300 0.072 0.000 0.905 110 V CB 1.940 33.795 31.823 0.054 0.000 1.010 110 V HN 0.143 nan 8.190 nan 0.000 0.424 111 C N 5.815 125.161 119.300 0.076 0.000 2.441 111 C HA 0.768 5.227 4.460 -0.001 0.000 0.318 111 C C -0.357 174.641 174.990 0.014 0.000 1.222 111 C CA -0.822 58.282 59.018 0.143 0.000 1.474 111 C CB 0.993 28.913 27.740 0.299 0.000 2.125 111 C HN 0.757 nan 8.230 nan 0.000 0.479 112 L N 3.151 124.356 121.223 -0.030 0.000 2.362 112 L HA 0.894 5.234 4.340 -0.001 0.000 0.275 112 L C -0.016 176.624 176.870 -0.382 0.000 0.998 112 L CA -0.146 54.598 54.840 -0.160 0.000 0.820 112 L CB 1.465 43.468 42.059 -0.093 0.000 1.270 112 L HN 0.852 nan 8.230 nan 0.000 0.415 113 A N 2.059 124.594 122.820 -0.475 0.000 2.594 113 A HA 0.409 4.728 4.320 -0.001 0.000 0.296 113 A C -2.320 175.037 177.584 -0.379 0.000 1.056 113 A CA -0.544 51.088 52.037 -0.675 0.000 0.693 113 A CB 0.892 18.851 19.000 -1.735 0.000 1.278 113 A HN 0.736 nan 8.150 nan 0.000 0.408 114 W N 3.284 124.356 121.300 -0.380 0.000 2.387 114 W HA 0.538 5.198 4.660 -0.001 0.000 0.310 114 W C 0.332 176.697 176.519 -0.257 0.000 1.181 114 W CA 1.054 58.252 57.345 -0.245 0.000 1.333 114 W CB 0.917 30.281 29.460 -0.160 0.000 1.286 114 W HN 0.974 nan 8.180 nan 0.000 0.455 115 T N 1.914 116.019 114.554 -0.748 0.000 2.883 115 T HA 0.788 5.137 4.350 -0.001 0.000 0.296 115 T C -0.014 174.254 174.700 -0.721 0.000 1.117 115 T CA -0.651 61.042 62.100 -0.678 0.000 1.006 115 T CB 1.728 70.261 68.868 -0.558 0.000 1.191 115 T HN 0.366 nan 8.240 nan 0.000 0.508 116 T N -2.099 112.177 114.554 -0.463 0.000 2.910 116 T HA 0.545 4.895 4.350 -0.001 0.000 0.287 116 T C 1.370 176.030 174.700 -0.066 0.000 1.050 116 T CA -0.155 61.776 62.100 -0.282 0.000 1.011 116 T CB 1.369 70.096 68.868 -0.237 0.000 1.195 116 T HN 0.610 nan 8.240 nan 0.000 0.540 117 S N 0.150 115.846 115.700 -0.006 0.000 2.374 117 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 117 S C 2.268 176.938 174.600 0.116 0.000 1.037 117 S CA 2.068 60.316 58.200 0.079 0.000 1.024 117 S CB -1.378 61.869 63.200 0.078 0.000 0.861 117 S HN 0.983 nan 8.310 nan 0.000 0.456 118 G N 0.532 109.389 108.800 0.096 0.000 2.501 118 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.220 118 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.220 118 G C 0.931 175.905 174.900 0.124 0.000 1.114 118 G CA 0.924 46.104 45.100 0.132 0.000 0.757 118 G HN 0.530 nan 8.290 nan 0.000 0.559 119 D N 0.337 120.795 120.400 0.097 0.000 2.355 119 D HA 0.076 4.716 4.640 -0.001 0.000 0.218 119 D C 1.075 177.511 176.300 0.226 0.000 1.004 119 D CA 0.116 54.174 54.000 0.097 0.000 0.880 119 D CB 0.168 40.956 40.800 -0.020 0.000 0.911 119 D HN 0.071 nan 8.370 nan 0.000 0.528 120 S N -0.466 115.395 115.700 0.267 0.000 2.546 120 S HA 0.316 4.785 4.470 -0.001 0.000 0.290 120 S C 1.547 176.214 174.600 0.111 0.000 1.290 120 S CA 0.742 59.107 58.200 0.275 0.000 1.069 120 S CB 0.983 64.306 63.200 0.205 0.000 0.846 120 S HN 0.475 nan 8.310 nan 0.000 0.495 121 G N 2.806 111.669 108.800 0.105 0.000 2.234 121 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.235 121 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.235 121 G C 0.229 175.157 174.900 0.047 0.000 0.997 121 G CA 0.010 45.111 45.100 0.003 0.000 0.623 121 G HN 0.753 nan 8.290 nan 0.000 0.514 122 S N 1.286 117.058 115.700 0.120 0.000 2.558 122 S HA 0.480 4.950 4.470 -0.001 0.000 0.293 122 S C 0.907 175.555 174.600 0.080 0.000 1.292 122 S CA 0.321 58.582 58.200 0.102 0.000 1.063 122 S CB 1.232 64.519 63.200 0.145 0.000 0.831 122 S HN 1.635 nan 8.310 nan 0.000 0.499 123 A N 3.295 126.174 122.820 0.098 0.000 2.462 123 A HA 0.428 4.747 4.320 -0.001 0.000 0.243 123 A C -0.096 177.470 177.584 -0.029 0.000 1.076 123 A CA -0.461 51.645 52.037 0.116 0.000 0.773 123 A CB 0.094 19.295 19.000 0.335 0.000 1.010 123 A HN 0.644 nan 8.150 nan 0.000 0.493 124 V N 4.084 123.902 119.914 -0.160 0.000 2.347 124 V HA 0.483 4.603 4.120 -0.001 0.000 0.280 124 V C 0.156 176.133 176.094 -0.195 0.000 1.021 124 V CA -0.280 61.763 62.300 -0.429 0.000 0.847 124 V CB 0.837 32.179 31.823 -0.801 0.000 0.990 124 V HN 0.979 nan 8.190 nan 0.000 0.444 125 V N 2.959 122.811 119.914 -0.103 0.000 2.864 125 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 125 V C -0.825 175.275 176.094 0.010 0.000 1.073 125 V CA -0.623 61.678 62.300 0.003 0.000 0.956 125 V CB 2.165 34.061 31.823 0.121 0.000 1.023 125 V HN 0.840 nan 8.190 nan 0.000 0.435 126 Q N 2.275 122.089 119.800 0.023 0.000 2.290 126 Q HA 0.601 4.940 4.340 -0.001 0.000 0.269 126 Q C 0.521 176.546 176.000 0.042 0.000 1.016 126 Q CA -0.003 55.819 55.803 0.031 0.000 0.754 126 Q CB 1.832 30.575 28.738 0.008 0.000 1.247 126 Q HN 1.672 nan 8.270 nan 0.000 0.451 127 G N 3.350 112.183 108.800 0.054 0.000 2.561 127 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.289 127 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.289 127 G C 0.146 175.098 174.900 0.087 0.000 1.169 127 G CA 0.498 45.631 45.100 0.056 0.000 0.980 127 G HN 0.836 nan 8.290 nan 0.000 0.550 128 D N 1.375 121.828 120.400 0.088 0.000 2.388 128 D HA 0.592 5.232 4.640 -0.001 0.000 0.221 128 D C 0.684 177.084 176.300 0.166 0.000 1.133 128 D CA 1.074 55.165 54.000 0.152 0.000 0.831 128 D CB -0.044 40.849 40.800 0.155 0.000 0.962 128 D HN 1.243 nan 8.370 nan 0.000 0.502 129 A N 0.029 122.905 122.820 0.094 0.000 2.365 129 A HA 0.599 4.919 4.320 -0.001 0.000 0.318 129 A C -0.565 177.027 177.584 0.012 0.000 1.091 129 A CA -0.774 51.296 52.037 0.054 0.000 0.763 129 A CB 1.954 20.986 19.000 0.052 0.000 1.248 129 A HN 0.035 nan 8.150 nan 0.000 0.442 130 V N 2.990 122.878 119.914 -0.043 0.000 2.461 130 V HA 0.230 4.349 4.120 -0.001 0.000 0.275 130 V C 1.384 177.524 176.094 0.076 0.000 1.047 130 V CA 0.484 62.785 62.300 0.002 0.000 0.955 130 V CB 1.128 32.933 31.823 -0.030 0.000 0.988 130 V HN 1.044 nan 8.190 nan 0.000 0.471 131 V N 2.172 122.080 119.914 -0.008 0.000 3.307 131 V HA 0.727 4.846 4.120 -0.001 0.000 0.253 131 V C 0.748 176.783 176.094 -0.099 0.000 1.149 131 V CA 1.117 63.380 62.300 -0.062 0.000 1.112 131 V CB -0.038 31.739 31.823 -0.077 0.000 0.777 131 V HN 1.014 nan 8.190 nan 0.000 0.464 132 G N -0.197 108.583 108.800 -0.034 0.000 2.340 132 G HA2 0.512 4.471 3.960 -0.001 0.000 0.299 132 G HA3 0.512 4.471 3.960 -0.001 0.000 0.299 132 G C -1.336 173.631 174.900 0.112 0.000 1.291 132 G CA 0.059 45.192 45.100 0.056 0.000 0.841 132 G HN 1.108 nan 8.290 nan 0.000 0.500 133 V N -2.254 117.754 119.914 0.155 0.000 2.815 133 V HA 0.804 4.923 4.120 -0.001 0.000 0.314 133 V C -0.017 176.136 176.094 0.097 0.000 1.064 133 V CA -1.056 61.286 62.300 0.070 0.000 0.952 133 V CB 1.496 33.301 31.823 -0.031 0.000 1.020 133 V HN 1.090 nan 8.190 nan 0.000 0.439 134 H N 1.987 121.084 119.070 0.046 0.000 2.899 134 H HA 0.405 4.961 4.556 -0.001 0.000 0.303 134 H C 0.785 176.235 175.328 0.203 0.000 1.042 134 H CA 1.212 57.370 56.048 0.184 0.000 1.479 134 H CB 1.555 31.515 29.762 0.330 0.000 1.493 134 H HN 0.886 nan 8.280 nan 0.000 0.534 135 T N 2.803 117.199 114.554 -0.264 0.000 3.021 135 T HA 0.333 4.682 4.350 -0.001 0.000 0.245 135 T C 0.546 175.139 174.700 -0.179 0.000 1.028 135 T CA 0.616 62.663 62.100 -0.089 0.000 1.139 135 T CB 0.224 69.093 68.868 0.002 0.000 0.884 135 T HN 0.849 nan 8.240 nan 0.000 0.457 136 G N 0.507 109.072 108.800 -0.393 0.000 2.342 136 G HA2 0.493 4.453 3.960 -0.001 0.000 0.297 136 G HA3 0.493 4.453 3.960 -0.001 0.000 0.297 136 G C -1.453 173.483 174.900 0.059 0.000 1.313 136 G CA -0.104 44.940 45.100 -0.094 0.000 0.830 136 G HN 0.405 nan 8.290 nan 0.000 0.506 137 S N -0.539 115.245 115.700 0.140 0.000 2.661 137 S HA 0.872 5.342 4.470 -0.001 0.000 0.285 137 S C -0.744 173.890 174.600 0.057 0.000 1.138 137 S CA -0.772 57.455 58.200 0.045 0.000 0.855 137 S CB 2.701 65.916 63.200 0.024 0.000 1.136 137 S HN 0.884 nan 8.310 nan 0.000 0.484 138 N N -0.845 117.825 118.700 -0.049 0.000 3.278 138 N HA 0.513 5.253 4.740 -0.001 0.000 0.307 138 N C -1.260 174.231 175.510 -0.031 0.000 1.551 138 N CA -0.466 52.590 53.050 0.010 0.000 0.794 138 N CB 1.657 40.186 38.487 0.070 0.000 1.770 138 N HN 0.736 nan 8.380 nan 0.000 0.612 139 T N 0.803 115.353 114.554 -0.006 0.000 2.940 139 T HA 0.166 4.516 4.350 -0.001 0.000 0.309 139 T C 0.155 174.844 174.700 -0.018 0.000 1.056 139 T CA 0.815 62.911 62.100 -0.007 0.000 1.137 139 T CB -0.068 68.804 68.868 0.007 0.000 0.976 139 T HN 0.516 nan 8.240 nan 0.000 0.547 140 S N 1.642 117.338 115.700 -0.007 0.000 3.748 140 S HA -0.143 4.327 4.470 -0.001 0.000 0.329 140 S C 1.205 175.791 174.600 -0.023 0.000 1.104 140 S CA 0.952 59.150 58.200 -0.004 0.000 0.954 140 S CB -1.716 61.479 63.200 -0.008 0.000 0.910 140 S HN 1.701 nan 8.310 nan 0.000 0.494 141 G N -1.223 107.557 108.800 -0.033 0.000 2.143 141 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.248 141 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.248 141 G C 0.132 174.949 174.900 -0.137 0.000 0.991 141 G CA -0.031 45.027 45.100 -0.071 0.000 0.689 141 G HN 1.276 nan 8.290 nan 0.000 0.522 142 V N 0.675 120.501 119.914 -0.147 0.000 2.585 142 V HA 0.509 4.628 4.120 -0.001 0.000 0.296 142 V C 0.893 176.792 176.094 -0.325 0.000 1.035 142 V CA 0.691 62.849 62.300 -0.237 0.000 1.084 142 V CB 1.130 32.796 31.823 -0.261 0.000 0.953 142 V HN 1.230 nan 8.190 nan 0.000 0.483 143 A N 5.292 127.917 122.820 -0.325 0.000 2.374 143 A HA 0.877 5.197 4.320 -0.001 0.000 0.317 143 A C -1.504 175.895 177.584 -0.307 0.000 1.094 143 A CA -0.538 51.406 52.037 -0.156 0.000 0.765 143 A CB 1.181 20.254 19.000 0.122 0.000 1.268 143 A HN 0.679 nan 8.150 nan 0.000 0.438 144 Y N 0.286 120.661 120.300 0.124 0.000 2.376 144 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 144 Y C -0.150 175.788 175.900 0.062 0.000 0.965 144 Y CA -0.875 57.262 58.100 0.062 0.000 1.078 144 Y CB 2.200 40.647 38.460 -0.021 0.000 1.193 144 Y HN 0.383 nan 8.280 nan 0.000 0.452 145 V N 2.635 122.692 119.914 0.237 0.000 2.588 145 V HA 0.483 4.602 4.120 -0.001 0.000 0.304 145 V C -0.382 175.769 176.094 0.095 0.000 1.042 145 V CA -0.800 61.591 62.300 0.152 0.000 0.877 145 V CB 2.171 34.063 31.823 0.116 0.000 0.996 145 V HN 0.819 nan 8.190 nan 0.000 0.425 146 T N 3.259 117.866 114.554 0.089 0.000 2.767 146 T HA 0.446 4.796 4.350 -0.001 0.000 0.284 146 T C 0.355 175.092 174.700 0.062 0.000 0.973 146 T CA -0.299 61.848 62.100 0.077 0.000 0.996 146 T CB 1.194 70.131 68.868 0.115 0.000 0.927 146 T HN 0.955 nan 8.240 nan 0.000 0.456 147 T N 1.610 116.117 114.554 -0.077 0.000 2.828 147 T HA 0.267 4.617 4.350 -0.001 0.000 0.290 147 T C -1.473 172.849 174.700 -0.631 0.000 1.019 147 T CA -1.752 60.184 62.100 -0.273 0.000 1.031 147 T CB 0.695 69.409 68.868 -0.257 0.000 1.001 147 T HN 0.191 nan 8.240 nan 0.000 0.531 148 P HA -0.101 nan 4.420 nan 0.000 0.221 148 P C 1.332 178.116 177.300 -0.860 0.000 1.145 148 P CA 1.154 63.106 63.100 -1.913 0.000 0.795 148 P CB -0.185 30.280 31.700 -2.058 0.000 0.775 149 S N -2.085 113.299 115.700 -0.527 0.000 2.575 149 S HA 0.347 4.816 4.470 -0.001 0.000 0.215 149 S C 1.515 176.002 174.600 -0.189 0.000 0.966 149 S CA 0.369 58.397 58.200 -0.288 0.000 0.911 149 S CB -1.019 62.053 63.200 -0.214 0.000 0.780 149 S HN 0.292 nan 8.310 nan 0.000 0.514 150 G N 1.187 109.874 108.800 -0.189 0.000 2.141 150 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 150 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 150 G C -0.109 174.753 174.900 -0.063 0.000 0.982 150 G CA 0.202 45.253 45.100 -0.082 0.000 0.662 150 G HN 0.752 nan 8.290 nan 0.000 0.527 151 K N 0.195 120.543 120.400 -0.085 0.000 2.276 151 K HA 0.588 4.907 4.320 -0.001 0.000 0.283 151 K C 0.178 176.759 176.600 -0.030 0.000 1.044 151 K CA -0.847 55.406 56.287 -0.057 0.000 0.944 151 K CB 0.488 32.948 32.500 -0.068 0.000 1.012 151 K HN 0.174 nan 8.250 nan 0.000 0.472 152 L N 6.529 127.745 121.223 -0.013 0.000 2.260 152 L HA 0.303 4.642 4.340 -0.001 0.000 0.289 152 L C -1.106 175.792 176.870 0.048 0.000 1.057 152 L CA -0.086 54.763 54.840 0.016 0.000 0.811 152 L CB 0.551 42.603 42.059 -0.011 0.000 1.184 152 L HN 0.579 nan 8.230 nan 0.000 0.429 153 L N 5.482 126.754 121.223 0.080 0.000 2.325 153 L HA 0.611 4.951 4.340 -0.001 0.000 0.279 153 L C 1.149 178.131 176.870 0.187 0.000 1.054 153 L CA -0.099 54.802 54.840 0.101 0.000 0.804 153 L CB 1.303 43.409 42.059 0.079 0.000 1.200 153 L HN 0.857 nan 8.230 nan 0.000 0.436 154 G N 1.653 110.559 108.800 0.176 0.000 2.179 154 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 154 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 154 G C 0.537 175.617 174.900 0.300 0.000 0.990 154 G CA 0.154 45.376 45.100 0.203 0.000 0.646 154 G HN 0.811 nan 8.290 nan 0.000 0.517 155 A N -0.400 122.572 122.820 0.254 0.000 2.348 155 A HA 0.527 4.846 4.320 -0.001 0.000 0.224 155 A C 0.915 178.571 177.584 0.120 0.000 1.227 155 A CA 1.156 53.320 52.037 0.213 0.000 0.885 155 A CB 0.215 19.259 19.000 0.072 0.000 0.933 155 A HN 0.374 nan 8.150 nan 0.000 0.506 156 D N -0.394 120.066 120.400 0.099 0.000 2.589 156 D HA 0.469 5.108 4.640 -0.001 0.000 0.268 156 D C 0.300 176.638 176.300 0.064 0.000 1.182 156 D CA 0.389 54.429 54.000 0.066 0.000 1.087 156 D CB 0.434 41.265 40.800 0.051 0.000 1.186 156 D HN 0.232 nan 8.370 nan 0.000 0.620 157 T N -2.870 111.714 114.554 0.051 0.000 2.930 157 T HA 0.681 5.031 4.350 -0.001 0.000 0.290 157 T C -0.691 174.038 174.700 0.048 0.000 1.052 157 T CA -0.820 61.308 62.100 0.047 0.000 1.017 157 T CB 1.637 70.528 68.868 0.038 0.000 1.137 157 T HN 0.215 nan 8.240 nan 0.000 0.511 158 V N 1.370 121.313 119.914 0.049 0.000 3.048 158 V HA 0.679 4.798 4.120 -0.001 0.000 0.303 158 V C -0.122 176.002 176.094 0.051 0.000 1.214 158 V CA -0.276 62.057 62.300 0.057 0.000 0.984 158 V CB 2.454 34.321 31.823 0.074 0.000 1.054 158 V HN 1.484 nan 8.190 nan 0.000 0.430 159 T N 3.302 117.887 114.554 0.052 0.000 2.882 159 T HA 0.414 4.764 4.350 -0.001 0.000 0.287 159 T C 1.225 175.954 174.700 0.048 0.000 1.014 159 T CA -0.334 61.791 62.100 0.042 0.000 1.049 159 T CB 1.121 70.012 68.868 0.037 0.000 1.001 159 T HN 0.580 nan 8.240 nan 0.000 0.525 160 L N 1.265 122.508 121.223 0.033 0.000 2.093 160 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 160 L C 3.134 180.029 176.870 0.042 0.000 1.085 160 L CA 1.576 56.433 54.840 0.028 0.000 0.755 160 L CB -0.632 41.431 42.059 0.007 0.000 0.904 160 L HN 0.982 nan 8.230 nan 0.000 0.435 161 S N -1.600 114.122 115.700 0.038 0.000 2.356 161 S HA -0.231 4.238 4.470 -0.001 0.000 0.223 161 S C 2.182 176.814 174.600 0.054 0.000 1.032 161 S CA 1.423 59.646 58.200 0.038 0.000 1.005 161 S CB -0.580 62.635 63.200 0.025 0.000 0.867 161 S HN 0.398 nan 8.310 nan 0.000 0.449 162 S N 1.264 117.003 115.700 0.065 0.000 2.368 162 S HA -0.055 4.415 4.470 -0.001 0.000 0.225 162 S C 1.860 176.561 174.600 0.168 0.000 1.030 162 S CA 1.162 59.415 58.200 0.088 0.000 0.999 162 S CB -0.725 62.530 63.200 0.092 0.000 0.844 162 S HN 0.403 nan 8.310 nan 0.000 0.459 163 L N 1.887 123.229 121.223 0.198 0.000 2.046 163 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 163 L C 2.484 179.592 176.870 0.396 0.000 1.077 163 L CA 2.027 57.058 54.840 0.318 0.000 0.747 163 L CB -1.225 40.948 42.059 0.190 0.000 0.896 163 L HN 0.286 nan 8.230 nan 0.000 0.432 164 S N -0.703 115.127 115.700 0.217 0.000 2.419 164 S HA -0.192 4.278 4.470 -0.001 0.000 0.233 164 S C 1.828 176.537 174.600 0.183 0.000 1.016 164 S CA 1.029 59.351 58.200 0.203 0.000 0.974 164 S CB -0.261 62.992 63.200 0.087 0.000 0.786 164 S HN 0.458 nan 8.310 nan 0.000 0.492 165 K N 0.488 120.912 120.400 0.040 0.000 2.218 165 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 165 K C 1.203 177.671 176.600 -0.221 0.000 1.046 165 K CA 1.070 57.270 56.287 -0.145 0.000 0.933 165 K CB -0.207 32.097 32.500 -0.327 0.000 0.728 165 K HN 0.538 nan 8.250 nan 0.000 0.454 166 H N -1.344 117.775 119.070 0.082 0.000 2.526 166 H HA 0.118 4.673 4.556 -0.001 0.000 0.274 166 H C -0.383 174.705 175.328 -0.399 0.000 0.999 166 H CA 0.354 56.311 56.048 -0.152 0.000 1.157 166 H CB 0.079 29.693 29.762 -0.247 0.000 1.407 166 H HN -0.016 nan 8.280 nan 0.000 0.568 167 F N 0.814 120.818 119.950 0.091 0.000 2.551 167 F HA 0.228 4.754 4.527 -0.001 0.000 0.316 167 F C 0.737 176.559 175.800 0.038 0.000 1.089 167 F CA -1.048 56.993 58.000 0.069 0.000 0.915 167 F CB 1.588 40.629 39.000 0.068 0.000 1.186 167 F HN -0.187 nan 8.300 nan 0.000 0.456 168 T N -0.422 114.251 114.554 0.199 0.000 2.881 168 T HA 0.839 5.188 4.350 -0.001 0.000 0.278 168 T C 0.190 174.961 174.700 0.119 0.000 0.982 168 T CA -0.144 62.027 62.100 0.119 0.000 0.989 168 T CB 1.451 70.364 68.868 0.075 0.000 1.058 168 T HN 1.480 nan 8.240 nan 0.000 0.529 169 G N 1.085 109.930 108.800 0.075 0.000 2.619 169 G HA2 0.171 4.130 3.960 -0.001 0.000 0.686 169 G HA3 0.171 4.130 3.960 -0.001 0.000 0.686 169 G C -3.107 171.820 174.900 0.045 0.000 1.256 169 G CA -0.625 44.510 45.100 0.058 0.000 0.826 169 G HN 0.823 nan 8.290 nan 0.000 0.619 170 P HA 0.467 nan 4.420 nan 0.000 0.274 170 P C 0.521 177.832 177.300 0.019 0.000 1.246 170 P CA -0.511 62.602 63.100 0.023 0.000 0.795 170 P CB 0.683 32.393 31.700 0.017 0.000 1.006 171 L N 0.751 121.982 121.223 0.014 0.000 2.490 171 L HA 0.175 4.514 4.340 -0.001 0.000 0.274 171 L C 0.777 177.648 176.870 0.002 0.000 1.201 171 L CA 0.831 55.676 54.840 0.008 0.000 0.869 171 L CB -0.177 41.886 42.059 0.007 0.000 1.123 171 L HN 0.453 nan 8.230 nan 0.000 0.484 172 T N 0.847 115.399 114.554 -0.004 0.000 2.900 172 T HA 0.226 4.575 4.350 -0.001 0.000 0.303 172 T C -0.392 174.299 174.700 -0.015 0.000 1.142 172 T CA -0.699 61.395 62.100 -0.009 0.000 1.007 172 T CB 1.823 70.683 68.868 -0.013 0.000 1.156 172 T HN 0.487 nan 8.240 nan 0.000 0.490 173 S N 1.629 117.321 115.700 -0.015 0.000 2.558 173 S HA 0.199 4.669 4.470 -0.001 0.000 0.288 173 S C 0.570 175.156 174.600 -0.024 0.000 1.318 173 S CA -0.406 57.784 58.200 -0.016 0.000 1.056 173 S CB -0.206 62.985 63.200 -0.014 0.000 0.853 173 S HN 0.418 nan 8.310 nan 0.000 0.505 174 I N 4.373 124.929 120.570 -0.024 0.000 2.556 174 I HA 0.158 4.327 4.170 -0.001 0.000 0.284 174 I C -1.850 174.250 176.117 -0.029 0.000 1.114 174 I CA -1.860 59.422 61.300 -0.030 0.000 1.418 174 I CB -0.099 37.886 38.000 -0.025 0.000 1.394 174 I HN 0.374 nan 8.210 nan 0.000 0.552 175 P HA 0.054 nan 4.420 nan 0.000 0.268 175 P C 0.077 177.362 177.300 -0.026 0.000 1.208 175 P CA -0.211 62.869 63.100 -0.033 0.000 0.777 175 P CB 0.691 32.367 31.700 -0.041 0.000 0.875 176 K N 1.098 121.485 120.400 -0.022 0.000 1.973 176 K HA -0.097 4.223 4.320 -0.001 0.000 0.212 176 K C 0.738 177.330 176.600 -0.014 0.000 1.047 176 K CA 1.649 57.926 56.287 -0.016 0.000 0.937 176 K CB -0.439 32.052 32.500 -0.014 0.000 0.721 176 K HN 0.665 nan 8.250 nan 0.000 0.440 177 D N 1.589 121.980 120.400 -0.015 0.000 2.428 177 D HA 0.117 4.756 4.640 -0.001 0.000 0.221 177 D C -0.287 176.004 176.300 -0.015 0.000 1.123 177 D CA -0.345 53.648 54.000 -0.011 0.000 0.869 177 D CB 0.125 40.922 40.800 -0.005 0.000 1.032 177 D HN 0.284 nan 8.370 nan 0.000 0.506 178 I N -1.195 119.366 120.570 -0.015 0.000 2.646 178 I HA 0.583 4.753 4.170 -0.001 0.000 0.299 178 I C -2.791 173.319 176.117 -0.011 0.000 1.036 178 I CA -2.666 58.623 61.300 -0.018 0.000 1.074 178 I CB 1.782 39.769 38.000 -0.021 0.000 1.258 178 I HN -0.058 nan 8.210 nan 0.000 0.430 179 P HA 0.195 nan 4.420 nan 0.000 0.272 179 P C -0.399 176.903 177.300 0.002 0.000 1.223 179 P CA -0.096 63.001 63.100 -0.006 0.000 0.784 179 P CB 0.585 32.277 31.700 -0.014 0.000 0.923 180 D N -0.206 120.199 120.400 0.009 0.000 2.263 180 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 180 D C 1.053 177.364 176.300 0.018 0.000 0.971 180 D CA 1.196 55.203 54.000 0.013 0.000 0.867 180 D CB -0.539 40.271 40.800 0.016 0.000 0.929 180 D HN 0.448 nan 8.370 nan 0.000 0.492 181 N N -0.357 118.357 118.700 0.023 0.000 2.521 181 N HA 0.045 4.785 4.740 -0.001 0.000 0.188 181 N C -0.134 175.392 175.510 0.028 0.000 1.146 181 N CA 0.015 53.084 53.050 0.031 0.000 0.893 181 N CB 0.537 39.051 38.487 0.045 0.000 0.975 181 N HN 0.163 nan 8.380 nan 0.000 0.451 182 I N 2.039 122.620 120.570 0.019 0.000 2.330 182 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 182 I C -0.360 175.766 176.117 0.015 0.000 1.025 182 I CA -0.498 60.813 61.300 0.018 0.000 1.197 182 I CB 1.258 39.263 38.000 0.007 0.000 1.358 182 I HN -0.087 nan 8.210 nan 0.000 0.467 183 I N 6.278 126.860 120.570 0.020 0.000 2.421 183 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 183 I C 0.957 177.082 176.117 0.014 0.000 1.089 183 I CA -0.077 61.233 61.300 0.017 0.000 1.354 183 I CB 0.846 38.858 38.000 0.021 0.000 1.413 183 I HN 0.603 nan 8.210 nan 0.000 0.513 184 A N 6.032 128.857 122.820 0.008 0.000 2.666 184 A HA 0.117 4.436 4.320 -0.001 0.000 0.301 184 A C 0.698 178.286 177.584 0.006 0.000 1.470 184 A CA -0.387 51.653 52.037 0.005 0.000 1.159 184 A CB -0.453 18.547 19.000 0.000 0.000 1.116 184 A HN 0.791 nan 8.150 nan 0.000 0.548 185 D N 1.129 121.534 120.400 0.009 0.000 2.431 185 D HA 0.172 4.812 4.640 -0.001 0.000 0.213 185 D C 0.119 176.423 176.300 0.008 0.000 1.130 185 D CA 0.453 54.458 54.000 0.009 0.000 0.834 185 D CB -0.395 40.413 40.800 0.013 0.000 0.985 185 D HN 0.412 nan 8.370 nan 0.000 0.504 186 V N -2.013 117.905 119.914 0.006 0.000 3.130 186 V HA 0.538 4.658 4.120 -0.001 0.000 0.310 186 V C -0.335 175.759 176.094 0.000 0.000 1.158 186 V CA -0.808 61.494 62.300 0.004 0.000 1.029 186 V CB 2.085 33.911 31.823 0.006 0.000 1.057 186 V HN -0.047 nan 8.190 nan 0.000 0.436 187 D N 0.142 120.541 120.400 -0.001 0.000 2.402 187 D HA 0.590 5.230 4.640 -0.001 0.000 0.216 187 D C 0.191 176.488 176.300 -0.006 0.000 1.128 187 D CA 0.632 54.630 54.000 -0.003 0.000 0.833 187 D CB 0.943 41.742 40.800 -0.002 0.000 0.971 187 D HN 1.218 nan 8.370 nan 0.000 0.503 188 A N -0.095 122.722 122.820 -0.005 0.000 2.589 188 A HA 0.654 4.973 4.320 -0.001 0.000 0.296 188 A C -1.028 176.551 177.584 -0.008 0.000 1.062 188 A CA -0.450 51.582 52.037 -0.008 0.000 0.686 188 A CB 1.727 20.725 19.000 -0.004 0.000 1.282 188 A HN 0.443 nan 8.150 nan 0.000 0.404 189 V N -1.894 118.011 119.914 -0.015 0.000 3.078 189 V HA 0.862 4.982 4.120 -0.001 0.000 0.311 189 V C -3.151 172.935 176.094 -0.012 0.000 1.138 189 V CA -2.863 59.426 62.300 -0.019 0.000 1.007 189 V CB 1.654 33.445 31.823 -0.054 0.000 1.045 189 V HN 0.610 nan 8.190 nan 0.000 0.432 190 P HA 0.163 nan 4.420 nan 0.000 0.264 190 P C 0.704 178.010 177.300 0.010 0.000 1.183 190 P CA 0.198 63.320 63.100 0.037 0.000 0.763 190 P CB 0.449 32.215 31.700 0.109 0.000 0.807 191 R N 2.867 123.380 120.500 0.022 0.000 2.119 191 R HA -0.217 4.122 4.340 -0.001 0.000 0.246 191 R C 1.948 178.255 176.300 0.012 0.000 1.146 191 R CA 2.612 58.719 56.100 0.011 0.000 0.962 191 R CB -0.611 29.703 30.300 0.022 0.000 0.863 191 R HN 0.625 nan 8.270 nan 0.000 0.442 192 S N 0.365 116.103 115.700 0.062 0.000 2.383 192 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 192 S C 1.957 176.545 174.600 -0.020 0.000 1.026 192 S CA 1.027 59.290 58.200 0.105 0.000 0.981 192 S CB -0.400 62.948 63.200 0.246 0.000 0.818 192 S HN 0.347 nan 8.310 nan 0.000 0.472 193 L N 2.299 123.378 121.223 -0.241 0.000 2.027 193 L HA 0.225 4.565 4.340 -0.001 0.000 0.206 193 L C 2.699 179.378 176.870 -0.318 0.000 1.074 193 L CA 1.736 56.170 54.840 -0.678 0.000 0.745 193 L CB -1.498 40.064 42.059 -0.828 0.000 0.898 193 L HN 0.348 nan 8.230 nan 0.000 0.433 194 A N -0.782 121.934 122.820 -0.175 0.000 1.902 194 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 194 A C 2.215 179.752 177.584 -0.077 0.000 1.181 194 A CA 2.051 54.025 52.037 -0.106 0.000 0.623 194 A CB -0.526 18.435 19.000 -0.066 0.000 0.818 194 A HN 0.484 nan 8.150 nan 0.000 0.443 195 M N -0.753 118.814 119.600 -0.054 0.000 2.229 195 M HA -0.023 4.456 4.480 -0.001 0.000 0.264 195 M C 2.192 178.477 176.300 -0.026 0.000 1.063 195 M CA 0.982 56.265 55.300 -0.028 0.000 1.114 195 M CB -1.086 31.512 32.600 -0.002 0.000 1.387 195 M HN 0.470 nan 8.290 nan 0.000 0.420 196 L N 0.202 121.403 121.223 -0.038 0.000 1.955 196 L HA -0.260 4.080 4.340 -0.001 0.000 0.213 196 L C 2.356 179.203 176.870 -0.039 0.000 1.072 196 L CA 1.551 56.381 54.840 -0.018 0.000 0.755 196 L CB -0.361 41.682 42.059 -0.027 0.000 0.888 196 L HN 0.206 nan 8.230 nan 0.000 0.432 197 I N -0.306 120.219 120.570 -0.074 0.000 2.208 197 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 197 I C 1.871 177.957 176.117 -0.052 0.000 1.097 197 I CA 1.644 62.905 61.300 -0.066 0.000 1.363 197 I CB -0.421 37.531 38.000 -0.080 0.000 1.051 197 I HN 0.312 nan 8.210 nan 0.000 0.413 198 D N 0.819 121.188 120.400 -0.050 0.000 2.218 198 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 198 D C 2.125 178.398 176.300 -0.045 0.000 0.976 198 D CA 1.213 55.186 54.000 -0.044 0.000 0.853 198 D CB -0.166 40.610 40.800 -0.039 0.000 0.939 198 D HN 0.355 nan 8.370 nan 0.000 0.481 199 G N 0.501 109.278 108.800 -0.038 0.000 2.708 199 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.210 199 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.210 199 G C 0.538 175.407 174.900 -0.052 0.000 1.141 199 G CA -0.081 44.997 45.100 -0.036 0.000 0.788 199 G HN 0.381 nan 8.290 nan 0.000 0.531 200 L N -0.276 120.913 121.223 -0.057 0.000 2.795 200 L HA 0.197 4.536 4.340 -0.001 0.000 0.290 200 L C 0.423 177.213 176.870 -0.134 0.000 1.206 200 L CA 0.648 55.450 54.840 -0.062 0.000 0.919 200 L CB -0.463 41.569 42.059 -0.046 0.000 1.227 200 L HN 0.195 nan 8.230 nan 0.000 0.483 201 S N 2.985 118.610 115.700 -0.125 0.000 3.598 201 S HA -0.151 4.318 4.470 -0.001 0.000 0.602 201 S C 0.308 174.775 174.600 -0.221 0.000 0.614 201 S CA 0.740 58.752 58.200 -0.315 0.000 1.417 201 S CB -1.458 61.211 63.200 -0.886 0.000 0.922 201 S HN 1.604 nan 8.310 nan 0.000 0.924 202 N N 2.483 121.123 118.700 -0.100 0.000 2.167 202 N HA 0.168 4.908 4.740 -0.001 0.000 0.234 202 N C 0.864 176.363 175.510 -0.018 0.000 1.312 202 N CA -0.134 52.879 53.050 -0.061 0.000 0.861 202 N CB 0.034 38.505 38.487 -0.027 0.000 1.217 202 N HN 0.695 nan 8.380 nan 0.000 0.504 203 R N 0.292 120.794 120.500 0.004 0.000 2.280 203 R HA 0.021 4.360 4.340 -0.001 0.000 0.207 203 R C -0.358 175.955 176.300 0.022 0.000 1.043 203 R CA 0.629 56.755 56.100 0.042 0.000 1.006 203 R CB -0.336 30.022 30.300 0.096 0.000 0.885 203 R HN 0.374 nan 8.270 nan 0.000 0.467 204 E N 0.000 120.192 120.200 -0.014 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 204 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 204 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440