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 1gme_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIVRRSNVFD PFADLWADPF DTFRSIVPAI SGGGSETAAF ANARMDWKET DATA SEQUENCE PEAHVFKADL PGVKKEEVKV EVEDGNVLVV SGERTKEKED KNDKWHRVER DATA SEQUENCE SSGKFVRRFR LLEDAKVEEV KAGLENGVLT VTVPKAEVKK PEVKAIQISG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 I N 3.547 124.110 120.570 -0.012 0.000 2.505 3 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 3 I C 0.113 176.227 176.117 -0.005 0.000 1.104 3 I CA -0.436 60.859 61.300 -0.009 0.000 1.387 3 I CB 0.942 38.938 38.000 -0.007 0.000 1.404 3 I HN 0.052 nan 8.210 nan 0.000 0.528 4 V N 8.469 128.380 119.914 -0.005 0.000 2.479 4 V HA 0.064 4.184 4.120 -0.001 0.000 0.281 4 V C 1.405 177.500 176.094 0.003 0.000 1.031 4 V CA 0.125 62.425 62.300 -0.000 0.000 1.038 4 V CB 0.647 32.468 31.823 -0.002 0.000 0.981 4 V HN 0.877 nan 8.190 nan 0.000 0.478 5 R N 4.415 124.919 120.500 0.007 0.000 2.342 5 R HA 0.334 4.674 4.340 -0.001 0.000 0.204 5 R C 0.622 176.930 176.300 0.013 0.000 0.882 5 R CA -0.372 55.734 56.100 0.009 0.000 1.041 5 R CB 0.554 30.859 30.300 0.009 0.000 1.188 5 R HN 0.666 nan 8.270 nan 0.000 0.598 6 R N 0.346 120.857 120.500 0.018 0.000 2.795 6 R HA 0.403 4.743 4.340 -0.001 0.000 0.268 6 R C -1.069 175.249 176.300 0.030 0.000 1.041 6 R CA -0.483 55.631 56.100 0.023 0.000 0.927 6 R CB 0.622 30.938 30.300 0.026 0.000 1.235 6 R HN 0.069 nan 8.270 nan 0.000 0.463 7 S N 0.416 116.136 115.700 0.034 0.000 2.585 7 S HA 0.153 4.623 4.470 -0.001 0.000 0.273 7 S C -0.021 174.616 174.600 0.061 0.000 1.339 7 S CA -0.793 57.435 58.200 0.046 0.000 1.028 7 S CB 0.613 63.838 63.200 0.041 0.000 0.906 7 S HN 0.615 nan 8.310 nan 0.000 0.528 8 N N 1.722 120.475 118.700 0.089 0.000 2.406 8 N HA 0.134 4.874 4.740 -0.001 0.000 0.265 8 N C -1.327 174.235 175.510 0.087 0.000 1.203 8 N CA -0.067 53.054 53.050 0.119 0.000 0.945 8 N CB 0.109 38.723 38.487 0.211 0.000 1.165 8 N HN 0.508 nan 8.380 nan 0.000 0.485 9 V N 5.871 125.831 119.914 0.077 0.000 2.350 9 V HA 0.230 4.350 4.120 -0.001 0.000 0.285 9 V C -0.026 176.131 176.094 0.105 0.000 1.014 9 V CA -0.988 61.346 62.300 0.055 0.000 0.831 9 V CB 0.447 32.306 31.823 0.060 0.000 1.000 9 V HN 0.463 nan 8.190 nan 0.000 0.433 10 F N 4.826 124.738 119.950 -0.064 0.000 2.533 10 F HA 0.353 4.880 4.527 -0.001 0.000 0.378 10 F C 0.200 176.154 175.800 0.258 0.000 1.070 10 F CA 0.156 58.203 58.000 0.078 0.000 1.172 10 F CB 0.386 39.374 39.000 -0.021 0.000 1.085 10 F HN 0.561 nan 8.300 nan 0.000 0.552 11 D N 8.913 129.014 120.400 -0.499 0.000 2.549 11 D HA 0.310 4.950 4.640 -0.001 0.000 0.251 11 D C -1.978 173.870 176.300 -0.753 0.000 1.153 11 D CA -2.383 51.402 54.000 -0.359 0.000 0.861 11 D CB 2.021 42.795 40.800 -0.043 0.000 1.207 11 D HN 0.258 nan 8.370 nan 0.000 0.543 12 P HA -0.024 nan 4.420 nan 0.000 0.230 12 P C 0.618 177.253 177.300 -1.109 0.000 1.158 12 P CA 0.573 62.919 63.100 -1.256 0.000 0.769 12 P CB 0.005 30.896 31.700 -1.348 0.000 0.807 13 F N -0.468 119.306 119.950 -0.294 0.000 2.654 13 F HA 0.400 4.926 4.527 -0.001 0.000 0.303 13 F C 1.518 177.327 175.800 0.014 0.000 1.099 13 F CA -0.872 57.048 58.000 -0.133 0.000 1.270 13 F CB -0.058 38.893 39.000 -0.082 0.000 1.024 13 F HN -0.151 nan 8.300 nan 0.000 0.548 14 A N 0.469 123.413 122.820 0.207 0.000 2.492 14 A HA -0.016 4.303 4.320 -0.001 0.000 0.236 14 A C 1.239 179.021 177.584 0.329 0.000 1.078 14 A CA 0.034 52.238 52.037 0.279 0.000 0.773 14 A CB 0.177 19.358 19.000 0.301 0.000 1.023 14 A HN 0.318 nan 8.150 nan 0.000 0.504 15 D N 0.755 121.269 120.400 0.189 0.000 2.317 15 D HA -0.083 4.557 4.640 -0.001 0.000 0.211 15 D C 1.781 178.143 176.300 0.103 0.000 0.966 15 D CA 1.298 55.384 54.000 0.144 0.000 0.876 15 D CB -0.120 40.732 40.800 0.087 0.000 0.927 15 D HN 0.597 nan 8.370 nan 0.000 0.519 16 L N -2.603 118.636 121.223 0.026 0.000 2.353 16 L HA -0.007 4.333 4.340 -0.001 0.000 0.220 16 L C 1.612 178.370 176.870 -0.187 0.000 1.133 16 L CA 1.054 55.809 54.840 -0.143 0.000 0.798 16 L CB -0.978 40.900 42.059 -0.302 0.000 0.922 16 L HN -0.070 nan 8.230 nan 0.000 0.445 17 W N -0.001 121.318 121.300 0.031 0.000 3.003 17 W HA 0.446 5.106 4.660 -0.000 0.000 0.257 17 W C 2.426 178.970 176.519 0.042 0.000 1.308 17 W CA 0.291 57.657 57.345 0.034 0.000 1.529 17 W CB -0.257 29.208 29.460 0.008 0.000 1.115 17 W HN 0.167 nan 8.180 nan 0.000 0.659 18 A N -0.346 122.610 122.820 0.227 0.000 2.015 18 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 18 A C 0.775 178.433 177.584 0.123 0.000 1.163 18 A CA 1.535 53.667 52.037 0.158 0.000 0.646 18 A CB -0.175 18.898 19.000 0.122 0.000 0.806 18 A HN 0.086 nan 8.150 nan 0.000 0.448 19 D N -2.084 118.380 120.400 0.108 0.000 2.429 19 D HA 0.300 4.939 4.640 -0.001 0.000 0.255 19 D C -2.320 174.044 176.300 0.107 0.000 1.257 19 D CA -1.516 52.548 54.000 0.106 0.000 0.890 19 D CB 1.079 41.932 40.800 0.089 0.000 1.267 19 D HN -0.055 nan 8.370 nan 0.000 0.521 20 P HA -0.137 nan 4.420 nan 0.000 0.215 20 P C 1.391 178.799 177.300 0.180 0.000 1.157 20 P CA 0.759 63.931 63.100 0.120 0.000 0.874 20 P CB 0.109 31.892 31.700 0.138 0.000 0.790 21 F N 0.419 120.412 119.950 0.071 0.000 2.186 21 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 21 F C 1.983 177.876 175.800 0.155 0.000 1.090 21 F CA 1.738 59.816 58.000 0.131 0.000 1.307 21 F CB -0.877 38.173 39.000 0.084 0.000 1.019 21 F HN -0.107 nan 8.300 nan 0.000 0.489 22 D N -1.152 119.325 120.400 0.127 0.000 2.097 22 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 22 D C 2.056 178.324 176.300 -0.054 0.000 0.989 22 D CA 2.058 56.068 54.000 0.017 0.000 0.827 22 D CB -0.176 40.655 40.800 0.052 0.000 0.966 22 D HN 0.218 nan 8.370 nan 0.000 0.456 23 T N -0.453 114.089 114.554 -0.021 0.000 2.684 23 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 23 T C 1.517 176.174 174.700 -0.071 0.000 1.036 23 T CA 1.239 63.304 62.100 -0.058 0.000 1.148 23 T CB -0.641 68.180 68.868 -0.078 0.000 0.863 23 T HN 0.238 nan 8.240 nan 0.000 0.436 24 F N 2.318 122.149 119.950 -0.197 0.000 2.046 24 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 24 F C 2.573 178.197 175.800 -0.293 0.000 1.123 24 F CA 1.650 59.513 58.000 -0.230 0.000 1.199 24 F CB -0.458 38.395 39.000 -0.245 0.000 0.972 24 F HN -0.103 nan 8.300 nan 0.000 0.474 25 R N -0.148 120.044 120.500 -0.514 0.000 2.154 25 R HA -0.173 4.166 4.340 -0.001 0.000 0.248 25 R C 2.207 178.278 176.300 -0.383 0.000 1.155 25 R CA 1.858 57.618 56.100 -0.566 0.000 0.979 25 R CB -0.481 29.536 30.300 -0.472 0.000 0.869 25 R HN 0.362 nan 8.270 nan 0.000 0.452 26 S N 0.057 115.595 115.700 -0.271 0.000 2.425 26 S HA -0.052 4.418 4.470 -0.001 0.000 0.225 26 S C 1.627 176.112 174.600 -0.191 0.000 1.024 26 S CA 1.010 59.096 58.200 -0.189 0.000 0.951 26 S CB 0.042 63.167 63.200 -0.125 0.000 0.796 26 S HN 0.448 nan 8.310 nan 0.000 0.498 27 I N -0.815 119.620 120.570 -0.224 0.000 3.035 27 I HA 0.165 4.334 4.170 -0.001 0.000 0.271 27 I C 1.817 177.800 176.117 -0.223 0.000 1.190 27 I CA 0.357 61.546 61.300 -0.186 0.000 1.472 27 I CB -1.063 36.855 38.000 -0.138 0.000 1.116 27 I HN -0.060 nan 8.210 nan 0.000 0.443 28 V N 2.135 121.829 119.914 -0.365 0.000 2.317 28 V HA -0.190 3.929 4.120 -0.001 0.000 0.251 28 V C 0.075 176.037 176.094 -0.219 0.000 1.065 28 V CA 2.447 64.532 62.300 -0.358 0.000 1.049 28 V CB -2.062 29.411 31.823 -0.583 0.000 0.651 28 V HN 0.381 nan 8.190 nan 0.000 0.450 29 P HA 0.037 nan 4.420 nan 0.000 0.233 29 P C 0.855 178.094 177.300 -0.103 0.000 1.167 29 P CA 1.318 64.338 63.100 -0.134 0.000 0.770 29 P CB -0.000 31.623 31.700 -0.128 0.000 0.837 30 A N -1.530 121.225 122.820 -0.108 0.000 2.430 30 A HA 0.201 4.521 4.320 -0.001 0.000 0.243 30 A C 1.713 179.255 177.584 -0.071 0.000 1.254 30 A CA -0.180 51.808 52.037 -0.081 0.000 0.914 30 A CB -0.912 18.041 19.000 -0.078 0.000 0.998 30 A HN 0.044 nan 8.150 nan 0.000 0.515 31 I N 0.836 121.360 120.570 -0.078 0.000 2.226 31 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 31 I C 1.994 178.083 176.117 -0.046 0.000 1.100 31 I CA 1.637 62.901 61.300 -0.060 0.000 1.374 31 I CB -0.109 37.856 38.000 -0.058 0.000 1.057 31 I HN 0.465 nan 8.210 nan 0.000 0.413 32 S N 0.479 116.151 115.700 -0.045 0.000 3.120 32 S HA 0.333 4.803 4.470 -0.001 0.000 0.259 32 S C 0.325 174.904 174.600 -0.035 0.000 1.191 32 S CA -0.114 58.064 58.200 -0.036 0.000 1.257 32 S CB -0.821 62.358 63.200 -0.034 0.000 0.964 32 S HN 0.395 nan 8.310 nan 0.000 0.473 33 G N -1.206 107.572 108.800 -0.037 0.000 2.708 33 G HA2 0.693 4.652 3.960 -0.001 0.000 0.289 33 G HA3 0.693 4.652 3.960 -0.001 0.000 0.289 33 G C 0.266 175.146 174.900 -0.033 0.000 1.416 33 G CA -0.119 44.961 45.100 -0.034 0.000 0.829 33 G HN 1.050 nan 8.290 nan 0.000 0.480 34 G N -0.894 107.888 108.800 -0.030 0.000 2.594 34 G HA2 0.362 4.322 3.960 -0.001 0.000 0.297 34 G HA3 0.362 4.322 3.960 -0.001 0.000 0.297 34 G C 0.650 175.530 174.900 -0.033 0.000 1.273 34 G CA 0.792 45.874 45.100 -0.030 0.000 0.974 34 G HN 2.158 nan 8.290 nan 0.000 0.552 35 G N -2.094 106.683 108.800 -0.039 0.000 2.866 35 G HA2 0.810 4.770 3.960 -0.001 0.000 0.289 35 G HA3 0.810 4.770 3.960 -0.001 0.000 0.289 35 G C -0.770 174.092 174.900 -0.064 0.000 1.396 35 G CA 0.981 46.052 45.100 -0.048 0.000 0.848 35 G HN 1.865 nan 8.290 nan 0.000 0.515 36 S N -1.793 113.853 115.700 -0.089 0.000 2.537 36 S HA 0.432 4.902 4.470 -0.001 0.000 0.270 36 S C -0.289 174.179 174.600 -0.220 0.000 1.142 36 S CA -0.465 57.655 58.200 -0.133 0.000 0.870 36 S CB 1.995 65.133 63.200 -0.103 0.000 1.112 36 S HN 0.559 nan 8.310 nan 0.000 0.466 37 E N 1.062 121.021 120.200 -0.403 0.000 2.481 37 E HA 0.034 4.384 4.350 -0.001 0.000 0.198 37 E C 1.527 177.600 176.600 -0.879 0.000 1.027 37 E CA 0.613 56.601 56.400 -0.686 0.000 0.900 37 E CB 0.205 29.275 29.700 -1.050 0.000 0.993 37 E HN 0.862 nan 8.360 nan 0.000 0.482 38 T N -0.713 113.543 114.554 -0.496 0.000 2.699 38 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 38 T C 2.118 176.772 174.700 -0.076 0.000 1.036 38 T CA 1.192 63.182 62.100 -0.183 0.000 1.147 38 T CB -0.269 68.584 68.868 -0.026 0.000 0.862 38 T HN 0.143 nan 8.240 nan 0.000 0.446 39 A N 2.324 125.086 122.820 -0.097 0.000 1.865 39 A HA 0.209 4.529 4.320 -0.001 0.000 0.217 39 A C 2.917 180.497 177.584 -0.007 0.000 1.191 39 A CA 2.428 54.443 52.037 -0.036 0.000 0.623 39 A CB -1.568 17.409 19.000 -0.039 0.000 0.826 39 A HN 0.843 nan 8.150 nan 0.000 0.444 40 A N -1.161 121.635 122.820 -0.040 0.000 1.902 40 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 40 A C 2.104 179.803 177.584 0.191 0.000 1.181 40 A CA 1.392 53.468 52.037 0.066 0.000 0.623 40 A CB -0.880 18.150 19.000 0.050 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.443 41 F N 0.033 119.992 119.950 0.014 0.000 2.202 41 F HA -0.235 4.291 4.527 -0.000 0.000 0.301 41 F C 2.793 178.535 175.800 -0.096 0.000 1.082 41 F CA 0.312 58.292 58.000 -0.033 0.000 1.313 41 F CB -0.129 38.862 39.000 -0.014 0.000 1.024 41 F HN 0.343 nan 8.300 nan 0.000 0.495 42 A N 0.318 123.216 122.820 0.129 0.000 2.076 42 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 42 A C 1.680 179.235 177.584 -0.048 0.000 1.160 42 A CA 1.533 53.588 52.037 0.031 0.000 0.653 42 A CB -0.632 18.384 19.000 0.027 0.000 0.801 42 A HN 0.351 nan 8.150 nan 0.000 0.455 43 N N -0.157 118.489 118.700 -0.091 0.000 2.515 43 N HA 0.119 4.859 4.740 -0.001 0.000 0.185 43 N C 0.353 175.608 175.510 -0.424 0.000 1.109 43 N CA 1.025 53.963 53.050 -0.187 0.000 0.903 43 N CB 0.089 38.515 38.487 -0.102 0.000 0.969 43 N HN 0.452 nan 8.380 nan 0.000 0.450 44 A N 0.937 123.484 122.820 -0.453 0.000 3.409 44 A HA 0.261 4.581 4.320 -0.001 0.000 0.282 44 A C -0.404 177.043 177.584 -0.228 0.000 1.064 44 A CA -0.676 51.067 52.037 -0.490 0.000 0.889 44 A CB 0.516 18.910 19.000 -1.009 0.000 1.251 44 A HN -0.132 nan 8.150 nan 0.000 0.538 45 R N 0.827 121.246 120.500 -0.134 0.000 2.484 45 R HA 0.358 4.698 4.340 -0.001 0.000 0.293 45 R C -0.288 175.981 176.300 -0.051 0.000 1.023 45 R CA 0.701 56.757 56.100 -0.074 0.000 1.037 45 R CB -0.040 30.230 30.300 -0.049 0.000 0.951 45 R HN 0.686 nan 8.270 nan 0.000 0.418 46 M N 1.627 121.215 119.600 -0.021 0.000 2.518 46 M HA 0.335 4.815 4.480 -0.001 0.000 0.300 46 M C -0.737 175.572 176.300 0.015 0.000 1.175 46 M CA -0.747 54.568 55.300 0.026 0.000 0.890 46 M CB 2.646 35.329 32.600 0.137 0.000 1.710 46 M HN 0.302 nan 8.290 nan 0.000 0.453 47 D N 0.818 121.215 120.400 -0.006 0.000 2.340 47 D HA 0.467 5.106 4.640 -0.001 0.000 0.240 47 D C -1.734 174.519 176.300 -0.077 0.000 1.001 47 D CA -0.014 53.967 54.000 -0.033 0.000 0.888 47 D CB 2.552 43.328 40.800 -0.040 0.000 1.310 47 D HN 0.480 nan 8.370 nan 0.000 0.474 48 W N 3.126 124.200 121.300 -0.377 0.000 2.687 48 W HA 0.344 5.003 4.660 -0.001 0.000 0.328 48 W C -1.191 175.061 176.519 -0.446 0.000 1.012 48 W CA -0.978 55.955 57.345 -0.686 0.000 1.262 48 W CB 0.695 29.708 29.460 -0.745 0.000 1.331 48 W HN 0.208 nan 8.180 nan 0.000 0.433 49 K N 4.036 124.438 120.400 0.003 0.000 2.259 49 K HA 0.397 4.717 4.320 -0.001 0.000 0.252 49 K C -0.969 175.674 176.600 0.071 0.000 0.936 49 K CA -0.359 55.904 56.287 -0.040 0.000 0.810 49 K CB 1.830 34.308 32.500 -0.037 0.000 1.143 49 K HN 0.520 nan 8.250 nan 0.000 0.427 50 E N 3.492 123.703 120.200 0.018 0.000 2.183 50 E HA 0.104 4.454 4.350 -0.001 0.000 0.250 50 E C -0.812 175.810 176.600 0.036 0.000 0.901 50 E CA -0.553 55.928 56.400 0.136 0.000 0.741 50 E CB 0.964 30.768 29.700 0.173 0.000 1.182 50 E HN 0.751 nan 8.360 nan 0.000 0.425 51 T N 0.924 115.489 114.554 0.019 0.000 2.849 51 T HA 0.281 4.631 4.350 -0.001 0.000 0.284 51 T C -1.783 172.903 174.700 -0.023 0.000 1.004 51 T CA -1.548 60.548 62.100 -0.007 0.000 1.021 51 T CB 1.299 70.162 68.868 -0.007 0.000 1.013 51 T HN 0.138 nan 8.240 nan 0.000 0.527 52 P HA -0.034 nan 4.420 nan 0.000 0.218 52 P C 1.051 178.326 177.300 -0.043 0.000 1.148 52 P CA 0.931 64.014 63.100 -0.027 0.000 0.822 52 P CB 0.076 31.765 31.700 -0.018 0.000 0.784 53 E N -1.030 119.146 120.200 -0.039 0.000 2.170 53 E HA 0.237 4.587 4.350 -0.001 0.000 0.191 53 E C 0.861 177.423 176.600 -0.063 0.000 0.981 53 E CA 0.562 56.938 56.400 -0.040 0.000 0.830 53 E CB -0.125 29.562 29.700 -0.022 0.000 0.775 53 E HN 0.157 nan 8.360 nan 0.000 0.470 54 A N -0.578 122.194 122.820 -0.081 0.000 2.540 54 A HA 0.484 4.804 4.320 -0.001 0.000 0.291 54 A C -1.583 175.950 177.584 -0.084 0.000 1.083 54 A CA -0.846 51.127 52.037 -0.108 0.000 0.650 54 A CB 0.611 19.602 19.000 -0.017 0.000 1.292 54 A HN 0.092 nan 8.150 nan 0.000 0.435 55 H N 0.135 119.291 119.070 0.143 0.000 2.517 55 H HA 0.528 5.084 4.556 -0.000 0.000 0.317 55 H C -0.877 174.521 175.328 0.118 0.000 1.080 55 H CA -0.202 55.958 56.048 0.187 0.000 1.301 55 H CB 1.305 31.272 29.762 0.342 0.000 1.425 55 H HN 0.356 nan 8.280 nan 0.000 0.471 56 V N 5.801 125.784 119.914 0.115 0.000 2.409 56 V HA 0.238 4.358 4.120 -0.001 0.000 0.291 56 V C -0.430 175.588 176.094 -0.128 0.000 1.020 56 V CA -0.659 61.679 62.300 0.063 0.000 0.848 56 V CB 0.642 32.488 31.823 0.038 0.000 0.990 56 V HN 0.429 nan 8.190 nan 0.000 0.430 57 F N 3.821 123.687 119.950 -0.140 0.000 2.450 57 F HA 0.702 5.228 4.527 -0.001 0.000 0.332 57 F C 0.414 176.132 175.800 -0.136 0.000 1.093 57 F CA -0.821 57.040 58.000 -0.232 0.000 1.003 57 F CB 1.700 40.419 39.000 -0.469 0.000 1.151 57 F HN 0.193 nan 8.300 nan 0.000 0.474 58 K N 1.905 122.329 120.400 0.039 0.000 2.316 58 K HA 0.862 5.181 4.320 -0.001 0.000 0.251 58 K C -1.259 175.354 176.600 0.021 0.000 0.934 58 K CA -0.854 55.447 56.287 0.023 0.000 0.802 58 K CB 2.337 34.837 32.500 0.000 0.000 1.171 58 K HN 0.682 nan 8.250 nan 0.000 0.426 59 A N 2.327 125.157 122.820 0.017 0.000 2.408 59 A HA 0.375 4.694 4.320 -0.001 0.000 0.295 59 A C -1.226 176.351 177.584 -0.013 0.000 1.040 59 A CA -0.772 51.267 52.037 0.003 0.000 0.707 59 A CB 0.745 19.761 19.000 0.027 0.000 1.235 59 A HN 0.543 nan 8.150 nan 0.000 0.418 60 D N 2.503 122.881 120.400 -0.037 0.000 2.352 60 D HA 0.358 4.998 4.640 -0.001 0.000 0.245 60 D C -0.314 175.957 176.300 -0.048 0.000 1.224 60 D CA 0.624 54.602 54.000 -0.036 0.000 0.879 60 D CB 0.824 41.600 40.800 -0.039 0.000 1.057 60 D HN 0.421 nan 8.370 nan 0.000 0.491 61 L N 5.060 126.273 121.223 -0.016 0.000 2.678 61 L HA 0.227 4.566 4.340 -0.001 0.000 0.250 61 L C -2.210 174.668 176.870 0.014 0.000 1.455 61 L CA -1.549 53.294 54.840 0.004 0.000 0.823 61 L CB 1.287 43.379 42.059 0.054 0.000 1.107 61 L HN 0.050 nan 8.230 nan 0.000 0.514 62 P HA 0.013 nan 4.420 nan 0.000 0.265 62 P C 0.933 178.238 177.300 0.007 0.000 1.193 62 P CA 0.952 64.052 63.100 0.000 0.000 0.765 62 P CB 1.136 32.830 31.700 -0.010 0.000 0.823 63 G N 1.515 110.320 108.800 0.008 0.000 2.168 63 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 63 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 63 G C 0.012 174.925 174.900 0.021 0.000 0.997 63 G CA 0.040 45.145 45.100 0.010 0.000 0.708 63 G HN 0.546 nan 8.290 nan 0.000 0.520 64 V N 0.191 120.123 119.914 0.031 0.000 2.539 64 V HA 0.507 4.627 4.120 -0.001 0.000 0.292 64 V C 0.569 176.684 176.094 0.035 0.000 1.045 64 V CA -0.539 61.787 62.300 0.044 0.000 0.945 64 V CB 1.734 33.601 31.823 0.073 0.000 0.993 64 V HN 0.321 nan 8.190 nan 0.000 0.464 65 K N 3.065 123.484 120.400 0.031 0.000 2.138 65 K HA 0.386 4.706 4.320 -0.001 0.000 0.263 65 K C 0.953 177.567 176.600 0.023 0.000 0.965 65 K CA -0.780 55.520 56.287 0.023 0.000 0.868 65 K CB 1.637 34.148 32.500 0.018 0.000 1.083 65 K HN 0.572 nan 8.250 nan 0.000 0.443 66 K N 1.188 121.599 120.400 0.018 0.000 2.228 66 K HA -0.239 4.081 4.320 -0.001 0.000 0.205 66 K C 0.648 177.253 176.600 0.007 0.000 1.045 66 K CA 1.600 57.895 56.287 0.014 0.000 0.931 66 K CB -0.070 32.435 32.500 0.009 0.000 0.727 66 K HN 0.452 nan 8.250 nan 0.000 0.458 67 E N 1.110 121.314 120.200 0.006 0.000 2.516 67 E HA -0.078 4.272 4.350 -0.001 0.000 0.199 67 E C 0.786 177.384 176.600 -0.003 0.000 1.069 67 E CA 0.752 57.152 56.400 0.000 0.000 0.876 67 E CB 0.161 29.862 29.700 0.002 0.000 0.843 67 E HN 0.462 nan 8.360 nan 0.000 0.530 68 E N -0.676 119.527 120.200 0.004 0.000 2.526 68 E HA 0.133 4.483 4.350 -0.001 0.000 0.208 68 E C -0.416 176.178 176.600 -0.009 0.000 0.997 68 E CA -0.064 56.337 56.400 0.001 0.000 0.961 68 E CB 1.158 30.871 29.700 0.021 0.000 1.030 68 E HN -0.064 nan 8.360 nan 0.000 0.483 69 V N 1.030 120.943 119.914 -0.000 0.000 2.815 69 V HA 0.429 4.548 4.120 -0.001 0.000 0.314 69 V C -0.428 175.651 176.094 -0.024 0.000 1.064 69 V CA -0.882 61.417 62.300 -0.000 0.000 0.952 69 V CB 2.126 33.981 31.823 0.054 0.000 1.020 69 V HN -0.083 nan 8.190 nan 0.000 0.439 70 K N 1.690 122.064 120.400 -0.043 0.000 2.535 70 K HA 0.708 5.028 4.320 -0.001 0.000 0.250 70 K C -1.953 174.625 176.600 -0.037 0.000 0.948 70 K CA -0.448 55.812 56.287 -0.045 0.000 0.796 70 K CB 2.260 34.721 32.500 -0.066 0.000 1.216 70 K HN 0.477 nan 8.250 nan 0.000 0.432 71 V N 4.113 124.006 119.914 -0.035 0.000 2.350 71 V HA 0.375 4.495 4.120 -0.001 0.000 0.285 71 V C -0.587 175.475 176.094 -0.053 0.000 1.014 71 V CA -0.647 61.624 62.300 -0.048 0.000 0.831 71 V CB 1.265 33.054 31.823 -0.056 0.000 1.000 71 V HN 0.810 nan 8.190 nan 0.000 0.433 72 E N 3.218 123.384 120.200 -0.056 0.000 2.393 72 E HA 0.813 5.162 4.350 -0.001 0.000 0.265 72 E C -1.552 175.013 176.600 -0.057 0.000 0.941 72 E CA -0.997 55.374 56.400 -0.048 0.000 0.801 72 E CB 2.907 32.585 29.700 -0.037 0.000 1.313 72 E HN 0.336 nan 8.360 nan 0.000 0.435 73 V N 1.271 121.159 119.914 -0.043 0.000 2.577 73 V HA 0.310 4.430 4.120 -0.001 0.000 0.303 73 V C -0.845 175.236 176.094 -0.021 0.000 1.042 73 V CA -0.643 61.633 62.300 -0.040 0.000 0.872 73 V CB 1.706 33.507 31.823 -0.037 0.000 0.998 73 V HN 0.586 nan 8.190 nan 0.000 0.423 74 E N 2.470 122.661 120.200 -0.014 0.000 2.277 74 E HA 0.409 4.759 4.350 -0.001 0.000 0.266 74 E C -0.842 175.762 176.600 0.007 0.000 0.901 74 E CA -0.811 55.588 56.400 -0.003 0.000 0.782 74 E CB 1.447 31.147 29.700 -0.001 0.000 1.228 74 E HN 0.735 nan 8.360 nan 0.000 0.424 75 D N 1.755 122.161 120.400 0.009 0.000 2.692 75 D HA -0.268 4.372 4.640 -0.001 0.000 0.233 75 D C 1.009 177.321 176.300 0.021 0.000 1.172 75 D CA 1.403 55.412 54.000 0.016 0.000 0.636 75 D CB -1.215 39.597 40.800 0.020 0.000 1.028 75 D HN 0.988 nan 8.370 nan 0.000 0.419 76 G N 1.226 110.036 108.800 0.017 0.000 2.623 76 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.241 76 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.241 76 G C 0.623 175.541 174.900 0.030 0.000 1.114 76 G CA 1.109 46.222 45.100 0.022 0.000 0.682 76 G HN 0.720 nan 8.290 nan 0.000 0.524 77 N N -0.957 117.765 118.700 0.037 0.000 2.377 77 N HA 0.468 5.207 4.740 -0.001 0.000 0.259 77 N C -0.605 174.932 175.510 0.043 0.000 1.332 77 N CA 0.251 53.332 53.050 0.051 0.000 0.877 77 N CB 1.157 39.691 38.487 0.078 0.000 1.299 77 N HN 0.440 nan 8.380 nan 0.000 0.501 78 V N 1.404 121.328 119.914 0.018 0.000 2.380 78 V HA 0.346 4.466 4.120 -0.001 0.000 0.286 78 V C -0.555 175.520 176.094 -0.031 0.000 1.015 78 V CA -0.911 61.396 62.300 0.012 0.000 0.834 78 V CB 1.284 33.121 31.823 0.024 0.000 1.009 78 V HN 0.313 nan 8.190 nan 0.000 0.428 79 L N 7.046 128.221 121.223 -0.081 0.000 2.416 79 L HA 0.528 4.867 4.340 -0.001 0.000 0.272 79 L C -0.272 176.568 176.870 -0.052 0.000 1.161 79 L CA 0.682 55.420 54.840 -0.171 0.000 0.845 79 L CB 1.260 43.019 42.059 -0.501 0.000 1.119 79 L HN 0.429 nan 8.230 nan 0.000 0.464 80 V N 5.722 125.601 119.914 -0.058 0.000 2.531 80 V HA 0.515 4.635 4.120 -0.001 0.000 0.301 80 V C -0.636 175.457 176.094 -0.002 0.000 1.034 80 V CA -0.719 61.577 62.300 -0.006 0.000 0.865 80 V CB 1.842 33.656 31.823 -0.015 0.000 0.995 80 V HN 0.501 nan 8.190 nan 0.000 0.424 81 V N 4.182 124.136 119.914 0.067 0.000 2.444 81 V HA 0.833 4.953 4.120 -0.001 0.000 0.294 81 V C -0.015 176.140 176.094 0.101 0.000 1.022 81 V CA -0.183 62.178 62.300 0.102 0.000 0.850 81 V CB 1.788 33.728 31.823 0.194 0.000 0.992 81 V HN 1.069 nan 8.190 nan 0.000 0.426 82 S N 2.803 118.442 115.700 -0.102 0.000 2.638 82 S HA 1.043 5.512 4.470 -0.001 0.000 0.274 82 S C -0.302 173.894 174.600 -0.674 0.000 1.157 82 S CA -0.126 57.759 58.200 -0.525 0.000 0.826 82 S CB 2.395 65.409 63.200 -0.309 0.000 1.139 82 S HN 1.658 nan 8.310 nan 0.000 0.474 83 G N -0.364 107.832 108.800 -1.008 0.000 2.344 83 G HA2 0.482 4.441 3.960 -0.001 0.000 0.282 83 G HA3 0.482 4.441 3.960 -0.001 0.000 0.282 83 G C -1.972 172.703 174.900 -0.376 0.000 1.281 83 G CA -0.185 44.607 45.100 -0.514 0.000 0.877 83 G HN 1.073 nan 8.290 nan 0.000 0.494 84 E N -0.341 119.814 120.200 -0.076 0.000 2.683 84 E HA 0.309 4.658 4.350 -0.001 0.000 0.339 84 E C -0.486 176.153 176.600 0.066 0.000 0.921 84 E CA -0.625 55.797 56.400 0.037 0.000 0.786 84 E CB 1.208 30.903 29.700 -0.007 0.000 1.363 84 E HN 0.679 nan 8.360 nan 0.000 0.401 85 R N 2.888 123.452 120.500 0.107 0.000 2.484 85 R HA 0.130 4.470 4.340 -0.001 0.000 0.293 85 R C -0.344 175.984 176.300 0.046 0.000 1.023 85 R CA 0.555 56.699 56.100 0.072 0.000 1.037 85 R CB 0.532 30.873 30.300 0.068 0.000 0.951 85 R HN 0.468 nan 8.270 nan 0.000 0.418 86 T N 4.378 118.952 114.554 0.034 0.000 2.802 86 T HA 0.062 4.412 4.350 -0.001 0.000 0.305 86 T C 0.025 174.742 174.700 0.028 0.000 1.053 86 T CA -0.253 61.864 62.100 0.028 0.000 1.058 86 T CB 0.522 69.404 68.868 0.024 0.000 0.988 86 T HN 0.442 nan 8.240 nan 0.000 0.539 87 K N 2.122 122.542 120.400 0.033 0.000 2.368 87 K HA 0.079 4.398 4.320 -0.001 0.000 0.282 87 K C 0.209 176.832 176.600 0.039 0.000 1.035 87 K CA -0.027 56.285 56.287 0.041 0.000 0.973 87 K CB 0.434 32.970 32.500 0.059 0.000 0.957 87 K HN 0.568 nan 8.250 nan 0.000 0.474 88 E N 3.239 123.459 120.200 0.033 0.000 2.220 88 E HA -0.037 4.313 4.350 -0.001 0.000 0.272 88 E C -0.401 176.234 176.600 0.057 0.000 1.099 88 E CA 0.111 56.531 56.400 0.033 0.000 0.907 88 E CB 0.353 30.062 29.700 0.014 0.000 1.022 88 E HN 0.253 nan 8.360 nan 0.000 0.428 89 K N 3.293 123.722 120.400 0.048 0.000 3.319 89 K HA -0.016 4.303 4.320 -0.001 0.000 0.296 89 K C -0.140 176.493 176.600 0.056 0.000 0.916 89 K CA 0.365 56.683 56.287 0.051 0.000 1.103 89 K CB -0.196 32.327 32.500 0.037 0.000 1.142 89 K HN 0.462 nan 8.250 nan 0.000 0.416 90 E N 1.400 121.645 120.200 0.074 0.000 2.319 90 E HA 0.026 4.376 4.350 -0.001 0.000 0.268 90 E C -0.587 176.070 176.600 0.096 0.000 1.050 90 E CA -0.828 55.620 56.400 0.080 0.000 0.878 90 E CB 0.715 30.468 29.700 0.088 0.000 1.066 90 E HN 0.218 nan 8.360 nan 0.000 0.406 91 D N 2.522 122.970 120.400 0.080 0.000 4.812 91 D HA -0.171 4.469 4.640 -0.001 0.000 0.206 91 D C -0.160 176.183 176.300 0.072 0.000 1.283 91 D CA 0.959 55.000 54.000 0.068 0.000 0.795 91 D CB -0.039 40.800 40.800 0.065 0.000 1.274 91 D HN 0.165 nan 8.370 nan 0.000 0.710 92 K N 2.491 122.917 120.400 0.044 0.000 2.379 92 K HA 0.028 4.348 4.320 -0.001 0.000 0.284 92 K C 1.056 177.647 176.600 -0.015 0.000 1.044 92 K CA 0.362 56.659 56.287 0.017 0.000 0.974 92 K CB -0.011 32.493 32.500 0.007 0.000 0.962 92 K HN 0.746 nan 8.250 nan 0.000 0.474 93 N N 0.557 119.220 118.700 -0.061 0.000 2.959 93 N HA -0.161 4.579 4.740 -0.001 0.000 0.162 93 N C -1.155 174.302 175.510 -0.088 0.000 1.227 93 N CA 0.144 53.142 53.050 -0.086 0.000 1.276 93 N CB -1.235 37.225 38.487 -0.046 0.000 1.012 93 N HN 0.447 nan 8.380 nan 0.000 0.604 94 D N 2.036 122.415 120.400 -0.035 0.000 2.390 94 D HA 0.038 4.677 4.640 -0.001 0.000 0.236 94 D C 0.060 176.319 176.300 -0.067 0.000 1.189 94 D CA 0.508 54.524 54.000 0.028 0.000 0.887 94 D CB 1.001 41.912 40.800 0.186 0.000 1.198 94 D HN 0.268 nan 8.370 nan 0.000 0.444 95 K N 1.578 121.983 120.400 0.009 0.000 2.211 95 K HA 0.143 4.463 4.320 -0.001 0.000 0.275 95 K C -0.882 175.790 176.600 0.120 0.000 1.024 95 K CA -0.696 55.547 56.287 -0.072 0.000 0.887 95 K CB 0.577 32.996 32.500 -0.135 0.000 1.084 95 K HN 0.284 nan 8.250 nan 0.000 0.463 96 W N 5.370 126.595 121.300 -0.125 0.000 2.316 96 W HA 0.205 4.865 4.660 -0.001 0.000 0.339 96 W C 1.028 177.481 176.519 -0.110 0.000 1.002 96 W CA -0.880 56.423 57.345 -0.070 0.000 1.465 96 W CB -0.104 29.337 29.460 -0.032 0.000 1.300 96 W HN 0.775 nan 8.180 nan 0.000 0.378 97 H N 1.187 120.376 119.070 0.200 0.000 2.333 97 H HA 0.064 4.620 4.556 -0.001 0.000 0.302 97 H C 0.620 176.002 175.328 0.091 0.000 1.075 97 H CA 1.192 57.309 56.048 0.114 0.000 1.348 97 H CB 0.724 30.530 29.762 0.074 0.000 1.393 97 H HN 0.132 nan 8.280 nan 0.000 0.509 98 R N 0.365 120.980 120.500 0.191 0.000 2.548 98 R HA 0.383 4.722 4.340 -0.001 0.000 0.280 98 R C -2.019 174.288 176.300 0.012 0.000 1.061 98 R CA -0.345 55.810 56.100 0.092 0.000 0.915 98 R CB 2.037 32.381 30.300 0.073 0.000 1.210 98 R HN -0.143 nan 8.270 nan 0.000 0.442 99 V N 4.654 124.557 119.914 -0.019 0.000 2.419 99 V HA 0.249 4.369 4.120 -0.001 0.000 0.287 99 V C 0.089 176.143 176.094 -0.067 0.000 1.017 99 V CA -0.460 61.778 62.300 -0.103 0.000 0.844 99 V CB 1.482 33.192 31.823 -0.189 0.000 1.011 99 V HN 0.927 nan 8.190 nan 0.000 0.429 100 E N 2.877 123.039 120.200 -0.064 0.000 2.206 100 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 100 E C 0.384 176.953 176.600 -0.052 0.000 0.935 100 E CA -0.151 56.224 56.400 -0.042 0.000 0.875 100 E CB 0.422 30.105 29.700 -0.029 0.000 0.841 100 E HN 0.534 nan 8.360 nan 0.000 0.477 101 R N 1.712 122.169 120.500 -0.070 0.000 2.413 101 R HA 0.158 4.497 4.340 -0.001 0.000 0.333 101 R C -0.296 175.957 176.300 -0.078 0.000 1.074 101 R CA 0.162 56.222 56.100 -0.067 0.000 0.982 101 R CB 0.313 30.567 30.300 -0.075 0.000 0.981 101 R HN -0.117 nan 8.270 nan 0.000 0.452 102 S N 2.087 117.757 115.700 -0.049 0.000 2.279 102 S HA 0.221 4.691 4.470 -0.001 0.000 0.176 102 S C -0.754 173.840 174.600 -0.010 0.000 1.554 102 S CA -0.532 57.644 58.200 -0.039 0.000 1.242 102 S CB 0.634 63.816 63.200 -0.031 0.000 1.163 102 S HN 0.472 nan 8.310 nan 0.000 0.449 103 S N 1.941 117.641 115.700 -0.000 0.000 2.617 103 S HA 0.911 5.381 4.470 -0.001 0.000 0.283 103 S C 0.578 175.215 174.600 0.063 0.000 1.189 103 S CA -0.453 57.766 58.200 0.033 0.000 1.036 103 S CB 1.621 64.844 63.200 0.038 0.000 1.014 103 S HN 0.868 nan 8.310 nan 0.000 0.522 104 G N 0.587 109.452 108.800 0.108 0.000 2.975 104 G HA2 0.515 4.475 3.960 -0.001 0.000 0.291 104 G HA3 0.515 4.475 3.960 -0.001 0.000 0.291 104 G C -1.176 173.845 174.900 0.201 0.000 1.334 104 G CA -0.775 44.397 45.100 0.120 0.000 0.843 104 G HN 0.643 nan 8.290 nan 0.000 0.548 105 K N -0.649 119.832 120.400 0.134 0.000 2.276 105 K HA 0.482 4.802 4.320 -0.001 0.000 0.259 105 K C -0.976 175.756 176.600 0.221 0.000 1.001 105 K CA -0.094 56.249 56.287 0.093 0.000 0.927 105 K CB 0.304 32.814 32.500 0.018 0.000 0.969 105 K HN 0.623 nan 8.250 nan 0.000 0.490 106 F N -0.351 119.632 119.950 0.055 0.000 2.746 106 F HA 0.471 4.998 4.527 -0.001 0.000 0.311 106 F C -2.121 173.736 175.800 0.095 0.000 1.135 106 F CA -1.216 56.840 58.000 0.094 0.000 0.954 106 F CB 0.895 39.970 39.000 0.125 0.000 1.276 106 F HN 0.169 nan 8.300 nan 0.000 0.440 107 V N 3.319 123.400 119.914 0.280 0.000 2.733 107 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 107 V C -1.472 174.797 176.094 0.291 0.000 1.084 107 V CA -0.451 61.946 62.300 0.162 0.000 0.905 107 V CB 2.096 33.951 31.823 0.053 0.000 1.010 107 V HN 0.959 nan 8.190 nan 0.000 0.424 108 R N 5.435 126.051 120.500 0.193 0.000 2.686 108 R HA 0.685 5.025 4.340 -0.001 0.000 0.283 108 R C -1.088 175.169 176.300 -0.071 0.000 0.978 108 R CA -0.782 55.318 56.100 0.001 0.000 0.897 108 R CB 2.805 33.096 30.300 -0.015 0.000 1.192 108 R HN 0.730 nan 8.270 nan 0.000 0.457 109 R N 1.692 122.027 120.500 -0.276 0.000 2.673 109 R HA 0.536 4.875 4.340 -0.001 0.000 0.281 109 R C -1.183 174.870 176.300 -0.411 0.000 0.991 109 R CA -0.647 55.341 56.100 -0.186 0.000 0.896 109 R CB 1.807 32.077 30.300 -0.051 0.000 1.201 109 R HN 0.327 nan 8.270 nan 0.000 0.457 110 F N 0.617 120.557 119.950 -0.016 0.000 2.551 110 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 110 F C 0.260 176.063 175.800 0.005 0.000 1.089 110 F CA -0.933 57.098 58.000 0.052 0.000 0.915 110 F CB 1.774 40.688 39.000 -0.144 0.000 1.186 110 F HN 0.187 nan 8.300 nan 0.000 0.456 111 R N 3.741 124.419 120.500 0.296 0.000 2.205 111 R HA 0.529 4.868 4.340 -0.001 0.000 0.342 111 R C -0.963 175.514 176.300 0.295 0.000 1.058 111 R CA -0.387 55.846 56.100 0.222 0.000 0.904 111 R CB 0.228 30.640 30.300 0.186 0.000 1.089 111 R HN 0.744 nan 8.270 nan 0.000 0.471 112 L N 5.218 126.549 121.223 0.181 0.000 2.467 112 L HA 0.008 4.348 4.340 -0.001 0.000 0.270 112 L C 1.494 178.524 176.870 0.267 0.000 1.205 112 L CA -0.188 54.772 54.840 0.201 0.000 0.828 112 L CB 0.587 42.724 42.059 0.131 0.000 1.101 112 L HN 0.686 nan 8.230 nan 0.000 0.479 113 L N 0.659 122.080 121.223 0.330 0.000 2.291 113 L HA 0.003 4.343 4.340 -0.001 0.000 0.214 113 L C 0.591 177.596 176.870 0.226 0.000 1.120 113 L CA 0.745 55.778 54.840 0.322 0.000 0.799 113 L CB -0.542 41.759 42.059 0.402 0.000 0.925 113 L HN 0.734 nan 8.230 nan 0.000 0.446 114 E N -1.123 119.216 120.200 0.231 0.000 2.356 114 E HA 0.297 4.647 4.350 -0.001 0.000 0.275 114 E C -1.437 175.243 176.600 0.134 0.000 0.904 114 E CA -0.970 55.524 56.400 0.157 0.000 0.757 114 E CB 1.279 31.067 29.700 0.146 0.000 1.232 114 E HN -0.175 nan 8.360 nan 0.000 0.442 115 D N 1.231 121.686 120.400 0.091 0.000 2.531 115 D HA 0.246 4.886 4.640 -0.001 0.000 0.239 115 D C -0.485 175.857 176.300 0.070 0.000 1.144 115 D CA 0.695 54.737 54.000 0.070 0.000 0.869 115 D CB 0.847 41.677 40.800 0.050 0.000 1.160 115 D HN 0.590 nan 8.370 nan 0.000 0.484 116 A N 3.297 126.154 122.820 0.061 0.000 2.304 116 A HA 0.285 4.605 4.320 -0.001 0.000 0.301 116 A C 0.140 177.743 177.584 0.032 0.000 1.132 116 A CA -0.667 51.403 52.037 0.054 0.000 0.819 116 A CB 0.582 19.610 19.000 0.046 0.000 1.094 116 A HN 0.484 nan 8.150 nan 0.000 0.492 117 K N 2.616 123.033 120.400 0.028 0.000 2.150 117 K HA 0.222 4.541 4.320 -0.001 0.000 0.261 117 K C 0.760 177.366 176.600 0.010 0.000 1.127 117 K CA -0.294 56.004 56.287 0.017 0.000 0.989 117 K CB 0.492 33.002 32.500 0.016 0.000 1.475 117 K HN 0.493 nan 8.250 nan 0.000 0.391 118 V N 2.035 121.952 119.914 0.004 0.000 2.418 118 V HA -0.324 3.796 4.120 -0.001 0.000 0.258 118 V C 2.442 178.533 176.094 -0.005 0.000 1.088 118 V CA 2.208 64.506 62.300 -0.004 0.000 1.091 118 V CB -0.551 31.268 31.823 -0.007 0.000 0.669 118 V HN 0.771 nan 8.190 nan 0.000 0.461 119 E N 0.193 120.393 120.200 -0.001 0.000 2.482 119 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 119 E C 1.531 178.130 176.600 -0.000 0.000 1.047 119 E CA 1.024 57.423 56.400 -0.001 0.000 0.869 119 E CB -0.108 29.592 29.700 0.000 0.000 0.836 119 E HN 0.744 nan 8.360 nan 0.000 0.520 120 E N 0.469 120.670 120.200 0.002 0.000 2.476 120 E HA 0.129 4.479 4.350 -0.001 0.000 0.199 120 E C -0.149 176.453 176.600 0.004 0.000 1.021 120 E CA -0.139 56.263 56.400 0.004 0.000 0.907 120 E CB 1.082 30.787 29.700 0.008 0.000 0.974 120 E HN -0.016 nan 8.360 nan 0.000 0.489 121 V N 3.174 123.087 119.914 -0.001 0.000 2.479 121 V HA 0.025 4.144 4.120 -0.001 0.000 0.281 121 V C 0.286 176.374 176.094 -0.010 0.000 1.031 121 V CA 0.239 62.535 62.300 -0.007 0.000 1.038 121 V CB 0.579 32.386 31.823 -0.026 0.000 0.981 121 V HN 0.039 nan 8.190 nan 0.000 0.478 122 K N 3.878 124.276 120.400 -0.004 0.000 2.164 122 K HA 0.824 5.143 4.320 -0.001 0.000 0.258 122 K C -0.395 176.201 176.600 -0.007 0.000 0.951 122 K CA -0.385 55.900 56.287 -0.003 0.000 0.844 122 K CB 2.238 34.740 32.500 0.004 0.000 1.099 122 K HN 0.723 nan 8.250 nan 0.000 0.435 123 A N 1.389 124.204 122.820 -0.009 0.000 2.375 123 A HA 0.710 5.030 4.320 -0.001 0.000 0.295 123 A C -0.377 177.206 177.584 -0.002 0.000 1.066 123 A CA -0.591 51.440 52.037 -0.009 0.000 0.722 123 A CB 1.539 20.527 19.000 -0.021 0.000 1.206 123 A HN 0.641 nan 8.150 nan 0.000 0.435 124 G N 0.533 109.335 108.800 0.004 0.000 2.571 124 G HA2 0.607 4.566 3.960 -0.001 0.000 0.304 124 G HA3 0.607 4.566 3.960 -0.001 0.000 0.304 124 G C -1.733 173.174 174.900 0.010 0.000 1.314 124 G CA -0.516 44.588 45.100 0.006 0.000 0.975 124 G HN 0.861 nan 8.290 nan 0.000 0.485 125 L N 0.833 122.062 121.223 0.011 0.000 2.325 125 L HA 0.797 5.137 4.340 -0.001 0.000 0.281 125 L C -0.358 176.519 176.870 0.011 0.000 1.004 125 L CA -0.696 54.153 54.840 0.014 0.000 0.823 125 L CB 1.614 43.683 42.059 0.018 0.000 1.236 125 L HN 0.696 nan 8.230 nan 0.000 0.415 126 E N 4.141 124.347 120.200 0.011 0.000 2.347 126 E HA 0.278 4.628 4.350 -0.001 0.000 0.285 126 E C -0.797 175.807 176.600 0.007 0.000 0.925 126 E CA -0.534 55.870 56.400 0.008 0.000 0.779 126 E CB 0.954 30.658 29.700 0.006 0.000 1.233 126 E HN 0.666 nan 8.360 nan 0.000 0.414 127 N N 2.857 121.560 118.700 0.005 0.000 2.727 127 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 127 N C 0.603 176.115 175.510 0.003 0.000 1.048 127 N CA 1.602 54.654 53.050 0.003 0.000 0.714 127 N CB -1.168 37.320 38.487 0.001 0.000 0.959 127 N HN 1.031 nan 8.380 nan 0.000 0.544 128 G N -2.407 106.397 108.800 0.006 0.000 2.189 128 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.267 128 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.267 128 G C 0.033 174.937 174.900 0.007 0.000 0.975 128 G CA 0.515 45.619 45.100 0.007 0.000 0.644 128 G HN 0.480 nan 8.290 nan 0.000 0.537 129 V N 1.268 121.186 119.914 0.008 0.000 2.378 129 V HA 0.651 4.770 4.120 -0.001 0.000 0.288 129 V C 0.280 176.383 176.094 0.015 0.000 1.016 129 V CA -0.860 61.444 62.300 0.008 0.000 0.840 129 V CB 1.585 33.410 31.823 0.004 0.000 0.994 129 V HN 0.436 nan 8.190 nan 0.000 0.431 130 L N 5.381 126.617 121.223 0.021 0.000 2.326 130 L HA 0.666 5.006 4.340 -0.001 0.000 0.278 130 L C 0.205 177.090 176.870 0.024 0.000 1.092 130 L CA 1.061 55.916 54.840 0.027 0.000 0.810 130 L CB 1.505 43.590 42.059 0.043 0.000 1.153 130 L HN 0.728 nan 8.230 nan 0.000 0.439 131 T N 4.574 119.140 114.554 0.021 0.000 2.881 131 T HA 0.559 4.908 4.350 -0.001 0.000 0.291 131 T C -1.030 173.684 174.700 0.023 0.000 0.990 131 T CA -0.401 61.715 62.100 0.027 0.000 0.976 131 T CB 1.397 70.279 68.868 0.022 0.000 0.970 131 T HN 0.335 nan 8.240 nan 0.000 0.438 132 V N 3.833 123.770 119.914 0.039 0.000 2.350 132 V HA 0.461 4.580 4.120 -0.001 0.000 0.285 132 V C 0.136 176.280 176.094 0.084 0.000 1.014 132 V CA -0.712 61.592 62.300 0.007 0.000 0.831 132 V CB 1.588 33.338 31.823 -0.122 0.000 1.000 132 V HN 0.950 nan 8.190 nan 0.000 0.433 133 T N 4.581 119.169 114.554 0.057 0.000 2.767 133 T HA 0.543 4.892 4.350 -0.001 0.000 0.284 133 T C -0.225 174.519 174.700 0.074 0.000 0.973 133 T CA -0.349 61.802 62.100 0.085 0.000 0.996 133 T CB 1.554 70.452 68.868 0.050 0.000 0.927 133 T HN 0.337 nan 8.240 nan 0.000 0.456 134 V N 6.695 126.687 119.914 0.129 0.000 2.304 134 V HA 0.308 4.428 4.120 -0.001 0.000 0.278 134 V C -2.384 173.756 176.094 0.077 0.000 1.018 134 V CA -2.259 60.108 62.300 0.112 0.000 0.814 134 V CB 1.106 33.041 31.823 0.186 0.000 1.021 134 V HN 0.671 nan 8.190 nan 0.000 0.440 135 P HA 0.180 nan 4.420 nan 0.000 0.267 135 P C -0.212 177.084 177.300 -0.006 0.000 1.209 135 P CA 0.161 63.264 63.100 0.004 0.000 0.763 135 P CB 0.560 32.265 31.700 0.008 0.000 0.816 136 K N 1.893 122.263 120.400 -0.051 0.000 2.148 136 K HA 0.700 5.020 4.320 -0.001 0.000 0.239 136 K C 0.132 176.722 176.600 -0.017 0.000 1.018 136 K CA -0.918 55.339 56.287 -0.049 0.000 0.923 136 K CB 0.964 33.388 32.500 -0.128 0.000 1.117 136 K HN 0.374 nan 8.250 nan 0.000 0.477 137 A N 1.318 124.137 122.820 -0.001 0.000 2.293 137 A HA 0.252 4.572 4.320 -0.001 0.000 0.302 137 A C -0.707 176.876 177.584 -0.002 0.000 1.119 137 A CA -0.542 51.497 52.037 0.004 0.000 0.823 137 A CB 0.267 19.276 19.000 0.014 0.000 1.097 137 A HN 0.625 nan 8.150 nan 0.000 0.491 138 E N -0.266 119.933 120.200 -0.002 0.000 2.392 138 E HA 0.400 4.749 4.350 -0.001 0.000 0.264 138 E C -0.099 176.501 176.600 -0.001 0.000 1.024 138 E CA 0.348 56.746 56.400 -0.004 0.000 0.903 138 E CB 0.855 30.553 29.700 -0.003 0.000 0.963 138 E HN 0.948 nan 8.360 nan 0.000 0.432 139 V N -1.123 118.790 119.914 -0.003 0.000 3.077 139 V HA 0.342 4.461 4.120 -0.001 0.000 0.299 139 V C -0.222 175.870 176.094 -0.003 0.000 1.276 139 V CA -1.137 61.162 62.300 -0.001 0.000 0.993 139 V CB 2.109 33.932 31.823 0.001 0.000 1.076 139 V HN 0.616 nan 8.190 nan 0.000 0.434 140 K N 1.053 121.452 120.400 -0.003 0.000 2.551 140 K HA 0.292 4.612 4.320 -0.001 0.000 0.204 140 K C -0.018 176.579 176.600 -0.004 0.000 1.033 140 K CA -0.108 56.177 56.287 -0.004 0.000 1.187 140 K CB -0.264 32.234 32.500 -0.003 0.000 0.900 140 K HN 0.763 nan 8.250 nan 0.000 0.499 141 K N 0.747 121.145 120.400 -0.004 0.000 3.451 141 K HA -0.110 4.210 4.320 -0.001 0.000 0.273 141 K C -2.207 174.390 176.600 -0.005 0.000 0.944 141 K CA -0.016 56.269 56.287 -0.004 0.000 0.734 141 K CB -1.235 31.262 32.500 -0.004 0.000 1.437 141 K HN 0.189 nan 8.250 nan 0.000 0.454 142 P HA -0.280 nan 4.420 nan 0.000 0.044 142 P C 0.045 177.341 177.300 -0.006 0.000 0.982 142 P CA 1.582 64.679 63.100 -0.006 0.000 1.019 142 P CB -0.513 31.182 31.700 -0.008 0.000 1.871 143 E N -2.585 117.611 120.200 -0.005 0.000 8.336 143 E HA -0.222 4.127 4.350 -0.001 0.000 0.467 143 E C -1.033 175.563 176.600 -0.006 0.000 0.951 143 E CA 0.286 56.683 56.400 -0.005 0.000 1.654 143 E CB -0.121 29.576 29.700 -0.005 0.000 0.995 143 E HN -0.054 nan 8.360 nan 0.000 0.341 144 V N 4.303 124.213 119.914 -0.006 0.000 2.394 144 V HA 0.313 4.433 4.120 -0.001 0.000 0.282 144 V C 0.095 176.186 176.094 -0.005 0.000 1.031 144 V CA -0.460 61.837 62.300 -0.006 0.000 0.881 144 V CB 1.561 33.381 31.823 -0.006 0.000 0.982 144 V HN 0.387 nan 8.190 nan 0.000 0.451 145 K N 3.902 124.299 120.400 -0.006 0.000 2.227 145 K HA 0.684 5.004 4.320 -0.001 0.000 0.280 145 K C -0.146 176.451 176.600 -0.004 0.000 1.041 145 K CA -0.137 56.147 56.287 -0.005 0.000 0.905 145 K CB 1.728 34.225 32.500 -0.005 0.000 1.068 145 K HN 0.727 nan 8.250 nan 0.000 0.470 146 A N 4.237 127.055 122.820 -0.004 0.000 2.258 146 A HA 0.522 4.842 4.320 -0.001 0.000 0.316 146 A C -0.435 177.147 177.584 -0.003 0.000 1.279 146 A CA -0.781 51.254 52.037 -0.004 0.000 0.876 146 A CB 0.026 19.024 19.000 -0.004 0.000 1.170 146 A HN 0.568 nan 8.150 nan 0.000 0.520 147 I N 1.989 122.557 120.570 -0.003 0.000 2.342 147 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 147 I C 0.679 176.794 176.117 -0.002 0.000 1.010 147 I CA 0.331 61.630 61.300 -0.002 0.000 1.308 147 I CB 1.289 39.288 38.000 -0.002 0.000 1.400 147 I HN 0.644 nan 8.210 nan 0.000 0.488 148 Q N 5.592 125.391 119.800 -0.002 0.000 2.297 148 Q HA 0.343 4.683 4.340 -0.001 0.000 0.267 148 Q C -0.505 175.494 176.000 -0.002 0.000 1.006 148 Q CA -0.058 55.744 55.803 -0.002 0.000 0.896 148 Q CB 0.967 29.704 28.738 -0.002 0.000 1.186 148 Q HN 0.522 nan 8.270 nan 0.000 0.392 149 I N 3.250 123.819 120.570 -0.002 0.000 2.347 149 I HA 0.007 4.177 4.170 -0.001 0.000 0.294 149 I C 0.981 177.097 176.117 -0.001 0.000 1.090 149 I CA -0.222 61.077 61.300 -0.001 0.000 1.314 149 I CB 0.317 38.316 38.000 -0.001 0.000 1.423 149 I HN 0.645 nan 8.210 nan 0.000 0.503 150 S N 5.254 120.953 115.700 -0.001 0.000 2.618 150 S HA 0.684 5.154 4.470 -0.001 0.000 0.254 150 S C 0.672 175.271 174.600 -0.001 0.000 1.284 150 S CA 0.060 58.259 58.200 -0.001 0.000 0.975 150 S CB 0.759 63.958 63.200 -0.001 0.000 1.022 150 S HN 1.099 nan 8.310 nan 0.000 0.571 151 G N 0.000 108.800 108.800 -0.001 0.000 5.446 151 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 151 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 151 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925