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 1u6e_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGAAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.299 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -9 T N 2.956 117.510 114.554 -0.001 0.000 2.780 -9 T HA 0.520 4.841 4.350 -0.047 0.000 0.294 -9 T C 0.347 175.047 174.700 -0.001 0.000 0.949 -9 T CA 0.001 62.100 62.100 -0.001 0.000 1.074 -9 T CB 1.176 70.043 68.868 -0.001 0.000 0.910 -9 T HN 0.688 nan 8.240 nan 0.000 0.501 -8 E N 3.081 123.280 120.200 -0.001 0.000 2.383 -8 E HA 0.454 4.775 4.350 -0.047 0.000 0.264 -8 E C -0.284 176.315 176.600 -0.001 0.000 1.050 -8 E CA -0.321 56.078 56.400 -0.001 0.000 0.896 -8 E CB 0.243 29.943 29.700 -0.000 0.000 0.982 -8 E HN 0.737 nan 8.360 nan 0.000 0.424 -7 I N 1.327 121.896 120.570 -0.001 0.000 2.377 -7 I HA 0.541 4.683 4.170 -0.047 0.000 0.293 -7 I C 0.774 176.890 176.117 -0.000 0.000 0.987 -7 I CA -0.819 60.480 61.300 -0.001 0.000 1.185 -7 I CB 1.748 39.747 38.000 -0.002 0.000 1.341 -7 I HN 0.771 nan 8.210 nan 0.000 0.455 -6 A N 4.689 127.509 122.820 -0.000 0.000 2.346 -6 A HA 0.641 4.933 4.320 -0.047 0.000 0.252 -6 A C -0.050 177.535 177.584 0.001 0.000 1.089 -6 A CA -0.000 52.037 52.037 0.000 0.000 0.797 -6 A CB 0.315 19.315 19.000 0.000 0.000 1.047 -6 A HN 0.680 nan 8.150 nan 0.000 0.494 -5 T N 1.103 115.658 114.554 0.001 0.000 2.848 -5 T HA 0.570 4.892 4.350 -0.047 0.000 0.285 -5 T C 0.136 174.837 174.700 0.002 0.000 0.995 -5 T CA -0.138 61.963 62.100 0.002 0.000 0.970 -5 T CB 1.355 70.224 68.868 0.002 0.000 0.976 -5 T HN 0.938 nan 8.240 nan 0.000 0.441 -4 T N 0.035 114.590 114.554 0.003 0.000 2.874 -4 T HA 0.755 5.076 4.350 -0.047 0.000 0.281 -4 T C 0.066 174.768 174.700 0.003 0.000 0.994 -4 T CA -0.837 61.264 62.100 0.002 0.000 1.015 -4 T CB 1.051 69.921 68.868 0.003 0.000 1.028 -4 T HN 0.665 nan 8.240 nan 0.000 0.523 -3 S N -0.539 115.162 115.700 0.002 0.000 2.541 -3 S HA 0.822 5.263 4.470 -0.047 0.000 0.280 -3 S C -0.017 174.583 174.600 -0.000 0.000 1.112 -3 S CA -0.662 57.538 58.200 0.001 0.000 0.925 -3 S CB 1.685 64.885 63.200 0.001 0.000 1.067 -3 S HN 1.238 nan 8.310 nan 0.000 0.479 -2 G N 0.695 109.495 108.800 0.000 0.000 3.119 -2 G HA2 0.788 4.720 3.960 -0.047 0.000 0.206 -2 G HA3 0.788 4.720 3.960 -0.047 0.000 0.206 -2 G C 0.182 175.079 174.900 -0.005 0.000 1.313 -2 G CA -0.576 44.523 45.100 -0.002 0.000 1.010 -2 G HN 1.199 nan 8.290 nan 0.000 0.578 2 S N 1.686 117.381 115.700 -0.008 0.000 2.410 2 S HA 0.554 4.996 4.470 -0.047 0.000 0.304 2 S C -0.691 173.909 174.600 0.000 0.000 1.095 2 S CA -0.422 57.778 58.200 -0.000 0.000 1.089 2 S CB 1.796 64.981 63.200 -0.025 0.000 0.968 2 S HN 0.162 nan 8.310 nan 0.000 0.480 3 V N 2.625 122.548 119.914 0.014 0.000 2.735 3 V HA 0.952 5.044 4.120 -0.047 0.000 0.310 3 V C 0.546 176.654 176.094 0.024 0.000 1.061 3 V CA -0.461 61.846 62.300 0.012 0.000 0.913 3 V CB 1.943 33.771 31.823 0.007 0.000 1.005 3 V HN 0.922 nan 8.190 nan 0.000 0.428 4 G N 2.405 111.219 108.800 0.024 0.000 2.721 4 G HA2 0.635 4.567 3.960 -0.047 0.000 0.296 4 G HA3 0.635 4.567 3.960 -0.047 0.000 0.296 4 G C -1.692 173.229 174.900 0.035 0.000 1.383 4 G CA -0.908 44.214 45.100 0.036 0.000 0.788 4 G HN 0.587 nan 8.290 nan 0.000 0.500 5 L N 1.724 122.976 121.223 0.049 0.000 2.261 5 L HA 0.307 4.619 4.340 -0.047 0.000 0.289 5 L C 1.213 178.113 176.870 0.050 0.000 1.059 5 L CA -0.490 54.384 54.840 0.056 0.000 0.816 5 L CB 1.125 43.231 42.059 0.080 0.000 1.191 5 L HN 0.408 nan 8.230 nan 0.000 0.431 6 L N 1.942 123.190 121.223 0.041 0.000 2.240 6 L HA 0.030 4.342 4.340 -0.047 0.000 0.211 6 L C 0.875 177.767 176.870 0.037 0.000 1.106 6 L CA 0.566 55.427 54.840 0.034 0.000 0.793 6 L CB -0.138 41.935 42.059 0.024 0.000 0.927 6 L HN 0.816 nan 8.230 nan 0.000 0.446 7 S N -2.242 113.483 115.700 0.043 0.000 2.615 7 S HA 0.520 4.962 4.470 -0.047 0.000 0.268 7 S C -1.188 173.443 174.600 0.052 0.000 1.146 7 S CA -0.847 57.378 58.200 0.042 0.000 0.818 7 S CB 2.303 65.523 63.200 0.033 0.000 1.111 7 S HN -0.179 nan 8.310 nan 0.000 0.465 8 V N 0.202 120.143 119.914 0.046 0.000 2.823 8 V HA 0.924 5.016 4.120 -0.047 0.000 0.312 8 V C 0.016 176.132 176.094 0.037 0.000 1.072 8 V CA 0.368 62.696 62.300 0.046 0.000 0.937 8 V CB 1.745 33.590 31.823 0.038 0.000 1.013 8 V HN 1.645 nan 8.190 nan 0.000 0.430 9 G N 3.792 112.615 108.800 0.038 0.000 2.617 9 G HA2 0.817 4.748 3.960 -0.047 0.000 0.306 9 G HA3 0.817 4.748 3.960 -0.047 0.000 0.306 9 G C -1.053 173.875 174.900 0.047 0.000 1.360 9 G CA -0.152 44.972 45.100 0.041 0.000 0.983 9 G HN 1.368 nan 8.290 nan 0.000 0.496 10 A N 1.322 124.175 122.820 0.054 0.000 2.343 10 A HA 0.717 5.008 4.320 -0.047 0.000 0.316 10 A C -1.783 175.870 177.584 0.116 0.000 1.104 10 A CA -0.691 51.381 52.037 0.058 0.000 0.768 10 A CB 1.490 20.501 19.000 0.018 0.000 1.213 10 A HN 0.976 nan 8.150 nan 0.000 0.456 11 Y N 2.288 122.584 120.300 -0.006 0.000 2.328 11 Y HA 0.600 5.135 4.550 -0.025 0.000 0.333 11 Y C -0.127 175.771 175.900 -0.003 0.000 0.958 11 Y CA -0.613 57.486 58.100 -0.002 0.000 1.167 11 Y CB 1.215 39.677 38.460 0.004 0.000 1.151 11 Y HN 0.677 nan 8.280 nan 0.000 0.470 12 R N 7.359 127.497 120.500 -0.603 0.000 2.288 12 R HA 0.398 4.710 4.340 -0.047 0.000 0.326 12 R C -2.698 173.160 176.300 -0.737 0.000 0.959 12 R CA -1.941 53.858 56.100 -0.502 0.000 0.834 12 R CB 0.956 31.072 30.300 -0.306 0.000 1.157 12 R HN 0.487 nan 8.270 nan 0.000 0.470 13 P HA -0.092 nan 4.420 nan 0.000 0.267 13 P C 0.410 177.606 177.300 -0.174 0.000 1.200 13 P CA 0.006 62.914 63.100 -0.320 0.000 0.772 13 P CB 0.774 32.467 31.700 -0.012 0.000 0.855 14 E N 2.580 122.731 120.200 -0.081 0.000 2.070 14 E HA -0.228 4.094 4.350 -0.047 0.000 0.197 14 E C 0.779 177.362 176.600 -0.029 0.000 1.004 14 E CA 0.764 57.138 56.400 -0.044 0.000 0.805 14 E CB 0.052 29.759 29.700 0.011 0.000 0.744 14 E HN 0.274 nan 8.360 nan 0.000 0.451 15 R N 1.156 121.662 120.500 0.011 0.000 2.404 15 R HA 0.068 4.379 4.340 -0.047 0.000 0.315 15 R C -1.100 175.180 176.300 -0.032 0.000 1.032 15 R CA -0.299 55.808 56.100 0.011 0.000 0.992 15 R CB 0.502 30.840 30.300 0.064 0.000 0.959 15 R HN -0.059 nan 8.270 nan 0.000 0.428 16 V N 5.979 125.857 119.914 -0.060 0.000 2.461 16 V HA 0.185 4.277 4.120 -0.047 0.000 0.275 16 V C 0.003 176.017 176.094 -0.135 0.000 1.047 16 V CA -0.487 61.758 62.300 -0.091 0.000 0.955 16 V CB 1.572 33.352 31.823 -0.070 0.000 0.988 16 V HN 0.470 nan 8.190 nan 0.000 0.471 17 V N 4.733 124.520 119.914 -0.211 0.000 2.378 17 V HA 0.387 4.478 4.120 -0.047 0.000 0.288 17 V C 0.520 176.510 176.094 -0.174 0.000 1.016 17 V CA -0.529 61.602 62.300 -0.282 0.000 0.840 17 V CB 1.898 33.328 31.823 -0.655 0.000 0.994 17 V HN 1.043 nan 8.190 nan 0.000 0.431 18 T N 1.240 115.725 114.554 -0.115 0.000 2.828 18 T HA 0.188 4.509 4.350 -0.047 0.000 0.290 18 T C 1.125 175.798 174.700 -0.045 0.000 1.019 18 T CA -0.509 61.550 62.100 -0.068 0.000 1.031 18 T CB 0.733 69.568 68.868 -0.056 0.000 1.001 18 T HN 0.437 nan 8.240 nan 0.000 0.531 19 N N 1.004 119.695 118.700 -0.016 0.000 2.104 19 N HA -0.114 4.598 4.740 -0.047 0.000 0.190 19 N C 1.410 176.925 175.510 0.008 0.000 1.024 19 N CA 1.245 54.305 53.050 0.016 0.000 0.853 19 N CB -0.568 37.929 38.487 0.017 0.000 1.008 19 N HN 0.634 nan 8.380 nan 0.000 0.424 20 D N 0.686 121.078 120.400 -0.014 0.000 2.117 20 D HA -0.131 4.480 4.640 -0.047 0.000 0.197 20 D C 1.705 177.990 176.300 -0.025 0.000 0.987 20 D CA 0.703 54.691 54.000 -0.020 0.000 0.829 20 D CB -0.181 40.602 40.800 -0.028 0.000 0.961 20 D HN 0.429 nan 8.370 nan 0.000 0.460 21 E N -0.038 120.143 120.200 -0.032 0.000 2.153 21 E HA -0.139 4.182 4.350 -0.047 0.000 0.194 21 E C 2.010 178.602 176.600 -0.013 0.000 0.988 21 E CA 0.445 56.823 56.400 -0.036 0.000 0.811 21 E CB 0.146 29.811 29.700 -0.058 0.000 0.746 21 E HN 0.173 nan 8.360 nan 0.000 0.466 22 I N 0.527 121.102 120.570 0.008 0.000 2.353 22 I HA -0.219 3.923 4.170 -0.047 0.000 0.248 22 I C 2.122 178.278 176.117 0.065 0.000 1.119 22 I CA 0.631 61.973 61.300 0.069 0.000 1.417 22 I CB -0.948 37.132 38.000 0.134 0.000 1.078 22 I HN 0.227 nan 8.210 nan 0.000 0.421 23 C N 0.768 120.087 119.300 0.032 0.000 2.514 23 C HA -0.076 4.356 4.460 -0.047 0.000 0.289 23 C C 2.494 177.453 174.990 -0.051 0.000 1.458 23 C CA 0.357 59.379 59.018 0.006 0.000 1.669 23 C CB -1.793 25.941 27.740 -0.011 0.000 1.613 23 C HN 0.500 nan 8.230 nan 0.000 0.594 24 Q N -0.947 118.799 119.800 -0.090 0.000 2.245 24 Q HA -0.022 4.290 4.340 -0.047 0.000 0.201 24 Q C 1.503 177.244 176.000 -0.433 0.000 0.955 24 Q CA 0.937 56.598 55.803 -0.238 0.000 0.870 24 Q CB 0.097 28.677 28.738 -0.263 0.000 0.945 24 Q HN 0.767 nan 8.270 nan 0.000 0.461 25 H N -1.207 117.754 119.070 -0.181 0.000 2.784 25 H HA 0.243 4.770 4.556 -0.047 0.000 0.273 25 H C 0.177 175.385 175.328 -0.200 0.000 1.112 25 H CA 0.076 55.921 56.048 -0.338 0.000 1.162 25 H CB 0.737 29.960 29.762 -0.899 0.000 1.586 25 H HN 0.217 nan 8.280 nan 0.000 0.548 26 I N -2.779 117.782 120.570 -0.015 0.000 3.002 26 I HA 0.378 4.520 4.170 -0.047 0.000 0.310 26 I C -0.413 175.693 176.117 -0.017 0.000 1.087 26 I CA -1.092 60.219 61.300 0.020 0.000 1.017 26 I CB 2.704 40.743 38.000 0.065 0.000 1.226 26 I HN -0.303 nan 8.210 nan 0.000 0.443 27 D N 2.837 123.213 120.400 -0.039 0.000 2.500 27 D HA 0.423 5.035 4.640 -0.047 0.000 0.219 27 D C -0.861 175.344 176.300 -0.159 0.000 1.137 27 D CA 0.469 54.420 54.000 -0.083 0.000 0.946 27 D CB 0.829 41.582 40.800 -0.078 0.000 1.022 27 D HN 0.638 nan 8.370 nan 0.000 0.518 28 S N 1.127 116.744 115.700 -0.139 0.000 2.880 28 S HA 0.726 5.168 4.470 -0.047 0.000 0.308 28 S C -1.377 173.170 174.600 -0.088 0.000 1.195 28 S CA -0.421 57.663 58.200 -0.194 0.000 0.866 28 S CB 1.383 64.468 63.200 -0.192 0.000 1.254 28 S HN 0.423 nan 8.310 nan 0.000 0.571 29 S N -0.056 115.631 115.700 -0.022 0.000 2.570 29 S HA 0.420 4.862 4.470 -0.047 0.000 0.270 29 S C 0.119 174.756 174.600 0.062 0.000 1.149 29 S CA -0.145 58.071 58.200 0.025 0.000 0.837 29 S CB 1.237 64.461 63.200 0.041 0.000 1.124 29 S HN 0.710 nan 8.310 nan 0.000 0.465 30 D N 1.054 121.475 120.400 0.035 0.000 2.104 30 D HA -0.221 4.391 4.640 -0.047 0.000 0.194 30 D C 1.585 177.928 176.300 0.072 0.000 0.994 30 D CA 2.262 56.281 54.000 0.032 0.000 0.830 30 D CB -0.141 40.657 40.800 -0.003 0.000 0.959 30 D HN 0.731 nan 8.370 nan 0.000 0.452 31 E N -0.610 119.639 120.200 0.082 0.000 2.070 31 E HA -0.203 4.118 4.350 -0.047 0.000 0.197 31 E C 1.998 178.674 176.600 0.127 0.000 1.004 31 E CA 1.597 58.064 56.400 0.111 0.000 0.805 31 E CB -0.977 28.777 29.700 0.090 0.000 0.744 31 E HN 0.608 nan 8.360 nan 0.000 0.451 32 W N 0.589 121.861 121.300 -0.047 0.000 2.354 32 W HA -0.067 4.564 4.660 -0.048 0.000 0.315 32 W C 2.059 178.493 176.519 -0.141 0.000 1.206 32 W CA 2.125 59.416 57.345 -0.089 0.000 1.290 32 W CB -0.353 29.038 29.460 -0.114 0.000 1.152 32 W HN 0.114 nan 8.180 nan 0.000 0.489 33 I N -0.660 119.926 120.570 0.027 0.000 2.163 33 I HA -0.384 3.758 4.170 -0.047 0.000 0.243 33 I C 2.379 178.385 176.117 -0.185 0.000 1.085 33 I CA 2.002 63.156 61.300 -0.244 0.000 1.347 33 I CB -1.011 36.863 38.000 -0.210 0.000 1.044 33 I HN 0.082 nan 8.210 nan 0.000 0.408 34 Y N 1.411 121.613 120.300 -0.163 0.000 2.145 34 Y HA -0.310 4.211 4.550 -0.048 0.000 0.286 34 Y C 2.753 178.555 175.900 -0.163 0.000 1.145 34 Y CA 2.198 60.223 58.100 -0.126 0.000 1.148 34 Y CB -0.256 38.157 38.460 -0.078 0.000 0.981 34 Y HN 0.064 nan 8.280 nan 0.000 0.507 35 T N 0.875 115.256 114.554 -0.290 0.000 2.746 35 T HA -0.145 4.177 4.350 -0.047 0.000 0.267 35 T C 1.783 176.226 174.700 -0.428 0.000 1.039 35 T CA 1.442 63.316 62.100 -0.376 0.000 1.142 35 T CB -0.110 68.605 68.868 -0.255 0.000 0.866 35 T HN 0.245 nan 8.240 nan 0.000 0.444 36 R N 0.779 120.942 120.500 -0.563 0.000 2.161 36 R HA 0.078 4.390 4.340 -0.047 0.000 0.213 36 R C 2.526 178.648 176.300 -0.297 0.000 1.055 36 R CA 1.477 57.239 56.100 -0.563 0.000 0.996 36 R CB -0.712 28.922 30.300 -1.109 0.000 0.901 36 R HN 0.621 nan 8.270 nan 0.000 0.456 37 T N -5.393 109.009 114.554 -0.253 0.000 2.954 37 T HA 0.231 4.552 4.350 -0.047 0.000 0.252 37 T C 1.278 175.913 174.700 -0.109 0.000 0.983 37 T CA 0.695 62.740 62.100 -0.092 0.000 0.941 37 T CB 0.855 69.742 68.868 0.032 0.000 1.141 37 T HN 0.273 nan 8.240 nan 0.000 0.500 38 G N 1.760 110.430 108.800 -0.216 0.000 2.157 38 G HA2 -0.174 3.758 3.960 -0.047 0.000 0.248 38 G HA3 -0.174 3.758 3.960 -0.047 0.000 0.248 38 G C -0.050 174.882 174.900 0.053 0.000 0.979 38 G CA 0.132 45.090 45.100 -0.235 0.000 0.650 38 G HN 0.689 nan 8.290 nan 0.000 0.529 39 I N 0.251 120.895 120.570 0.124 0.000 2.331 39 I HA 0.614 4.755 4.170 -0.047 0.000 0.292 39 I C 1.217 177.478 176.117 0.241 0.000 0.998 39 I CA 0.137 61.543 61.300 0.176 0.000 1.267 39 I CB 1.321 39.403 38.000 0.136 0.000 1.386 39 I HN 0.158 nan 8.210 nan 0.000 0.476 40 K N 4.156 124.646 120.400 0.150 0.000 2.286 40 K HA 0.246 4.537 4.320 -0.047 0.000 0.203 40 K C 0.809 177.417 176.600 0.012 0.000 1.078 40 K CA 1.202 57.496 56.287 0.012 0.000 0.957 40 K CB 0.145 32.562 32.500 -0.138 0.000 1.018 40 K HN 0.761 nan 8.250 nan 0.000 0.484 41 T N -1.078 113.500 114.554 0.039 0.000 2.865 41 T HA 0.712 5.034 4.350 -0.047 0.000 0.294 41 T C -0.805 173.919 174.700 0.041 0.000 1.119 41 T CA -0.811 61.300 62.100 0.018 0.000 1.007 41 T CB 1.995 70.864 68.868 0.001 0.000 1.225 41 T HN 0.547 nan 8.240 nan 0.000 0.515 42 R N -0.048 120.445 120.500 -0.013 0.000 2.764 42 R HA 0.574 4.885 4.340 -0.047 0.000 0.270 42 R C -1.575 174.704 176.300 -0.036 0.000 1.014 42 R CA -0.969 55.142 56.100 0.018 0.000 0.904 42 R CB 1.092 31.449 30.300 0.095 0.000 1.236 42 R HN 0.626 nan 8.270 nan 0.000 0.466 43 R N 1.112 121.644 120.500 0.053 0.000 2.407 43 R HA 0.512 4.824 4.340 -0.047 0.000 0.303 43 R C -0.769 175.746 176.300 0.358 0.000 0.981 43 R CA -0.671 55.475 56.100 0.076 0.000 0.905 43 R CB 0.510 30.807 30.300 -0.006 0.000 1.099 43 R HN 0.403 nan 8.270 nan 0.000 0.459 44 F N 0.538 120.504 119.950 0.028 0.000 2.458 44 F HA 0.474 4.973 4.527 -0.047 0.000 0.336 44 F C 0.738 176.572 175.800 0.058 0.000 1.114 44 F CA -1.914 56.121 58.000 0.057 0.000 0.987 44 F CB 1.527 40.565 39.000 0.065 0.000 1.130 44 F HN 0.563 nan 8.300 nan 0.000 0.458 45 A N 2.183 125.133 122.820 0.217 0.000 2.425 45 A HA 0.635 4.927 4.320 -0.047 0.000 0.242 45 A C 0.237 177.914 177.584 0.155 0.000 1.077 45 A CA 0.057 52.199 52.037 0.175 0.000 0.781 45 A CB -0.011 19.084 19.000 0.158 0.000 1.020 45 A HN 0.939 nan 8.150 nan 0.000 0.494 46 A N 0.532 123.437 122.820 0.141 0.000 2.327 46 A HA 0.389 4.680 4.320 -0.047 0.000 0.255 46 A C 0.765 178.404 177.584 0.091 0.000 1.099 46 A CA 0.065 52.170 52.037 0.113 0.000 0.801 46 A CB 0.006 19.066 19.000 0.101 0.000 1.062 46 A HN 0.808 nan 8.150 nan 0.000 0.496 47 D N 0.196 120.641 120.400 0.074 0.000 2.178 47 D HA -0.139 4.472 4.640 -0.047 0.000 0.201 47 D C 1.082 177.412 176.300 0.051 0.000 0.980 47 D CA 1.697 55.730 54.000 0.055 0.000 0.842 47 D CB -0.087 40.740 40.800 0.044 0.000 0.948 47 D HN 0.743 nan 8.370 nan 0.000 0.472 48 D N 0.280 120.712 120.400 0.053 0.000 2.349 48 D HA -0.057 4.555 4.640 -0.047 0.000 0.224 48 D C 0.243 176.572 176.300 0.048 0.000 1.029 48 D CA 0.161 54.187 54.000 0.044 0.000 0.879 48 D CB -0.023 40.799 40.800 0.037 0.000 0.906 48 D HN 0.192 nan 8.370 nan 0.000 0.528 49 E N 0.002 120.242 120.200 0.066 0.000 2.227 49 E HA 0.471 4.792 4.350 -0.047 0.000 0.268 49 E C -0.306 176.344 176.600 0.083 0.000 0.990 49 E CA -0.715 55.727 56.400 0.071 0.000 0.856 49 E CB 1.666 31.430 29.700 0.107 0.000 1.159 49 E HN 0.200 nan 8.360 nan 0.000 0.401 50 S N -0.461 115.282 115.700 0.072 0.000 2.651 50 S HA 0.567 5.008 4.470 -0.047 0.000 0.279 50 S C 0.672 175.310 174.600 0.062 0.000 1.148 50 S CA -0.319 57.934 58.200 0.088 0.000 0.837 50 S CB 1.346 64.596 63.200 0.084 0.000 1.138 50 S HN 0.540 nan 8.310 nan 0.000 0.478 51 A N 1.130 123.974 122.820 0.041 0.000 1.917 51 A HA 0.063 4.354 4.320 -0.047 0.000 0.219 51 A C 2.316 179.902 177.584 0.003 0.000 1.182 51 A CA 2.476 54.517 52.037 0.008 0.000 0.633 51 A CB -1.729 17.239 19.000 -0.052 0.000 0.819 51 A HN 1.510 nan 8.150 nan 0.000 0.448 52 A N 0.083 122.912 122.820 0.015 0.000 1.877 52 A HA -0.091 4.201 4.320 -0.047 0.000 0.216 52 A C 2.562 180.126 177.584 -0.033 0.000 1.186 52 A CA 2.520 54.546 52.037 -0.018 0.000 0.620 52 A CB -1.090 17.914 19.000 0.007 0.000 0.822 52 A HN 1.112 nan 8.150 nan 0.000 0.443 53 S N -0.239 115.446 115.700 -0.025 0.000 2.368 53 S HA -0.189 4.253 4.470 -0.047 0.000 0.225 53 S C 2.054 176.569 174.600 -0.142 0.000 1.030 53 S CA 1.800 59.959 58.200 -0.069 0.000 0.999 53 S CB -0.638 62.532 63.200 -0.050 0.000 0.844 53 S HN 0.500 nan 8.310 nan 0.000 0.459 54 M N 1.520 121.057 119.600 -0.105 0.000 2.175 54 M HA 0.033 4.485 4.480 -0.047 0.000 0.264 54 M C 2.801 179.047 176.300 -0.090 0.000 1.063 54 M CA 1.407 56.623 55.300 -0.141 0.000 1.119 54 M CB -0.852 31.810 32.600 0.102 0.000 1.377 54 M HN 0.562 nan 8.290 nan 0.000 0.415 55 A N 0.290 123.084 122.820 -0.042 0.000 1.883 55 A HA -0.174 4.118 4.320 -0.047 0.000 0.217 55 A C 2.211 179.764 177.584 -0.052 0.000 1.186 55 A CA 2.410 54.429 52.037 -0.031 0.000 0.624 55 A CB -1.252 17.727 19.000 -0.036 0.000 0.822 55 A HN 0.447 nan 8.150 nan 0.000 0.444 56 T N -0.533 113.975 114.554 -0.077 0.000 2.684 56 T HA -0.172 4.149 4.350 -0.047 0.000 0.267 56 T C 1.943 176.587 174.700 -0.093 0.000 1.036 56 T CA 1.857 63.910 62.100 -0.078 0.000 1.148 56 T CB -0.279 68.541 68.868 -0.080 0.000 0.863 56 T HN 0.616 nan 8.240 nan 0.000 0.436 57 E N 1.382 121.483 120.200 -0.165 0.000 2.077 57 E HA -0.043 4.279 4.350 -0.047 0.000 0.193 57 E C 2.231 178.790 176.600 -0.067 0.000 0.989 57 E CA 1.422 57.711 56.400 -0.186 0.000 0.800 57 E CB -0.656 28.762 29.700 -0.470 0.000 0.746 57 E HN 0.431 nan 8.360 nan 0.000 0.452 58 A N -0.138 122.666 122.820 -0.026 0.000 1.908 58 A HA -0.229 4.063 4.320 -0.047 0.000 0.218 58 A C 2.617 180.215 177.584 0.024 0.000 1.181 58 A CA 1.639 53.704 52.037 0.046 0.000 0.627 58 A CB -1.095 17.945 19.000 0.067 0.000 0.818 58 A HN 0.501 nan 8.150 nan 0.000 0.445 59 C N -1.151 118.149 119.300 0.000 0.000 2.429 59 C HA -0.062 4.370 4.460 -0.047 0.000 0.277 59 C C 2.847 177.835 174.990 -0.003 0.000 1.262 59 C CA 0.971 59.988 59.018 -0.002 0.000 1.733 59 C CB -1.307 26.423 27.740 -0.018 0.000 2.010 59 C HN 0.594 nan 8.230 nan 0.000 0.483 60 R N 0.474 120.966 120.500 -0.012 0.000 2.091 60 R HA -0.136 4.175 4.340 -0.047 0.000 0.238 60 R C 2.403 178.706 176.300 0.006 0.000 1.136 60 R CA 1.477 57.571 56.100 -0.009 0.000 0.959 60 R CB -0.303 29.985 30.300 -0.019 0.000 0.856 60 R HN 0.601 nan 8.270 nan 0.000 0.437 61 R N -0.051 120.459 120.500 0.017 0.000 2.090 61 R HA -0.001 4.311 4.340 -0.047 0.000 0.228 61 R C 2.345 178.661 176.300 0.027 0.000 1.110 61 R CA 1.109 57.226 56.100 0.029 0.000 0.973 61 R CB -0.275 30.054 30.300 0.049 0.000 0.869 61 R HN 0.188 nan 8.270 nan 0.000 0.440 62 A N 1.368 124.204 122.820 0.027 0.000 1.902 62 A HA -0.137 4.155 4.320 -0.047 0.000 0.217 62 A C 2.159 179.756 177.584 0.021 0.000 1.181 62 A CA 1.190 53.243 52.037 0.028 0.000 0.623 62 A CB -0.551 18.469 19.000 0.033 0.000 0.818 62 A HN 0.165 nan 8.150 nan 0.000 0.443 63 L N -0.525 120.707 121.223 0.014 0.000 2.017 63 L HA -0.176 4.135 4.340 -0.047 0.000 0.208 63 L C 2.902 179.778 176.870 0.011 0.000 1.073 63 L CA 1.525 56.370 54.840 0.009 0.000 0.745 63 L CB -0.512 41.549 42.059 0.002 0.000 0.894 63 L HN 0.331 nan 8.230 nan 0.000 0.432 64 S N 0.078 115.785 115.700 0.012 0.000 2.359 64 S HA -0.156 4.286 4.470 -0.047 0.000 0.224 64 S C 1.686 176.295 174.600 0.016 0.000 1.035 64 S CA 1.441 59.649 58.200 0.013 0.000 1.018 64 S CB -0.380 62.828 63.200 0.015 0.000 0.876 64 S HN 0.449 nan 8.310 nan 0.000 0.448 65 N N 1.708 120.419 118.700 0.019 0.000 2.381 65 N HA 0.046 4.758 4.740 -0.047 0.000 0.182 65 N C 1.299 176.822 175.510 0.020 0.000 1.025 65 N CA 0.979 54.042 53.050 0.021 0.000 0.888 65 N CB -0.351 38.151 38.487 0.025 0.000 0.965 65 N HN 0.451 nan 8.380 nan 0.000 0.438 66 A N -0.343 122.488 122.820 0.019 0.000 2.238 66 A HA 0.436 4.727 4.320 -0.047 0.000 0.210 66 A C 1.416 179.008 177.584 0.013 0.000 1.179 66 A CA 0.548 52.595 52.037 0.017 0.000 0.827 66 A CB -0.274 18.736 19.000 0.017 0.000 0.856 66 A HN 0.228 nan 8.150 nan 0.000 0.488 67 G N -0.653 108.154 108.800 0.012 0.000 2.221 67 G HA2 -0.223 3.709 3.960 -0.047 0.000 0.265 67 G HA3 -0.223 3.709 3.960 -0.047 0.000 0.265 67 G C -0.028 174.876 174.900 0.007 0.000 1.041 67 G CA 0.764 45.869 45.100 0.009 0.000 0.807 67 G HN 0.479 nan 8.290 nan 0.000 0.502 68 L N -0.194 121.033 121.223 0.006 0.000 2.286 68 L HA 0.839 5.151 4.340 -0.047 0.000 0.265 68 L C 0.818 177.688 176.870 0.001 0.000 1.012 68 L CA -0.489 54.353 54.840 0.003 0.000 0.818 68 L CB 2.075 44.136 42.059 0.003 0.000 1.337 68 L HN 0.375 nan 8.230 nan 0.000 0.438 69 S N -0.378 115.321 115.700 -0.001 0.000 2.726 69 S HA 0.611 5.053 4.470 -0.047 0.000 0.308 69 S C 0.703 175.299 174.600 -0.006 0.000 1.115 69 S CA -0.063 58.135 58.200 -0.003 0.000 0.965 69 S CB 1.694 64.892 63.200 -0.003 0.000 1.145 69 S HN 0.691 nan 8.310 nan 0.000 0.532 70 A N 0.940 123.755 122.820 -0.009 0.000 1.978 70 A HA 0.150 4.442 4.320 -0.047 0.000 0.220 70 A C 2.296 179.873 177.584 -0.012 0.000 1.170 70 A CA 1.905 53.934 52.037 -0.012 0.000 0.636 70 A CB -1.679 17.312 19.000 -0.014 0.000 0.810 70 A HN 1.474 nan 8.150 nan 0.000 0.448 71 A N -0.175 122.639 122.820 -0.009 0.000 2.076 71 A HA -0.173 4.118 4.320 -0.047 0.000 0.220 71 A C 1.544 179.123 177.584 -0.009 0.000 1.160 71 A CA 1.658 53.689 52.037 -0.009 0.000 0.653 71 A CB -0.415 18.581 19.000 -0.007 0.000 0.801 71 A HN 0.515 nan 8.150 nan 0.000 0.455 72 D N -0.472 119.924 120.400 -0.008 0.000 2.355 72 D HA 0.065 4.677 4.640 -0.047 0.000 0.218 72 D C 0.178 176.472 176.300 -0.010 0.000 1.004 72 D CA 0.343 54.339 54.000 -0.008 0.000 0.880 72 D CB 0.137 40.933 40.800 -0.005 0.000 0.911 72 D HN 0.248 nan 8.370 nan 0.000 0.528 73 I N 1.493 122.055 120.570 -0.013 0.000 2.385 73 I HA 0.074 4.216 4.170 -0.047 0.000 0.294 73 I C 1.022 177.127 176.117 -0.020 0.000 0.988 73 I CA -0.291 60.998 61.300 -0.018 0.000 1.265 73 I CB 1.597 39.583 38.000 -0.023 0.000 1.388 73 I HN -0.237 nan 8.210 nan 0.000 0.480 74 D N 3.734 124.121 120.400 -0.022 0.000 2.392 74 D HA 0.235 4.847 4.640 -0.047 0.000 0.206 74 D C 0.863 177.146 176.300 -0.028 0.000 1.046 74 D CA 0.506 54.494 54.000 -0.020 0.000 0.865 74 D CB 1.645 42.436 40.800 -0.014 0.000 0.969 74 D HN 0.713 nan 8.370 nan 0.000 0.509 75 G N -0.009 108.764 108.800 -0.045 0.000 2.632 75 G HA2 0.440 4.372 3.960 -0.047 0.000 0.292 75 G HA3 0.440 4.372 3.960 -0.047 0.000 0.292 75 G C -2.038 172.799 174.900 -0.104 0.000 1.465 75 G CA -0.449 44.608 45.100 -0.071 0.000 0.824 75 G HN -0.018 nan 8.290 nan 0.000 0.509 76 V N 1.391 121.213 119.914 -0.153 0.000 2.623 76 V HA 0.703 4.794 4.120 -0.047 0.000 0.304 76 V C -0.948 174.962 176.094 -0.307 0.000 1.054 76 V CA -0.855 61.340 62.300 -0.174 0.000 0.882 76 V CB 1.315 33.067 31.823 -0.119 0.000 1.002 76 V HN 0.644 nan 8.190 nan 0.000 0.424 77 I N 7.001 127.375 120.570 -0.326 0.000 2.339 77 I HA 0.454 4.595 4.170 -0.047 0.000 0.290 77 I C -0.396 175.591 176.117 -0.218 0.000 0.994 77 I CA -0.823 60.209 61.300 -0.447 0.000 1.191 77 I CB 1.882 39.587 38.000 -0.492 0.000 1.343 77 I HN 0.288 nan 8.210 nan 0.000 0.458 78 V N 5.030 124.835 119.914 -0.182 0.000 2.383 78 V HA 0.266 4.358 4.120 -0.047 0.000 0.275 78 V C 0.328 176.399 176.094 -0.037 0.000 1.036 78 V CA -0.304 61.942 62.300 -0.091 0.000 0.889 78 V CB 1.435 33.191 31.823 -0.112 0.000 0.985 78 V HN 0.747 nan 8.190 nan 0.000 0.459 79 T N 4.008 118.571 114.554 0.015 0.000 2.771 79 T HA 0.649 4.970 4.350 -0.047 0.000 0.281 79 T C -0.444 174.280 174.700 0.040 0.000 0.982 79 T CA -0.078 62.054 62.100 0.052 0.000 0.978 79 T CB 1.070 70.001 68.868 0.105 0.000 0.930 79 T HN 0.936 nan 8.240 nan 0.000 0.447 80 T N 3.435 118.002 114.554 0.021 0.000 2.786 80 T HA 0.413 4.734 4.350 -0.047 0.000 0.316 80 T C -0.749 173.944 174.700 -0.011 0.000 1.503 80 T CA -0.698 61.399 62.100 -0.005 0.000 1.019 80 T CB 1.082 69.928 68.868 -0.038 0.000 1.415 80 T HN 0.586 nan 8.240 nan 0.000 0.496 81 N N 1.016 119.694 118.700 -0.037 0.000 2.194 81 N HA 0.129 4.840 4.740 -0.047 0.000 0.231 81 N C 0.217 175.668 175.510 -0.098 0.000 1.247 81 N CA 0.134 53.162 53.050 -0.037 0.000 0.884 81 N CB 1.261 39.734 38.487 -0.023 0.000 1.146 81 N HN 0.739 nan 8.380 nan 0.000 0.516 82 T N -2.980 111.438 114.554 -0.227 0.000 3.442 82 T HA 0.091 4.413 4.350 -0.047 0.000 0.295 82 T C -0.312 173.789 174.700 -0.997 0.000 1.007 82 T CA -0.356 61.355 62.100 -0.649 0.000 0.962 82 T CB -0.510 68.097 68.868 -0.435 0.000 1.187 82 T HN 0.058 nan 8.240 nan 0.000 0.490 83 H N 1.058 119.783 119.070 -0.575 0.000 2.934 83 H HA 0.392 4.927 4.556 -0.036 0.000 0.273 83 H C -0.253 174.857 175.328 -0.364 0.000 1.121 83 H CA -1.539 54.258 56.048 -0.417 0.000 1.451 83 H CB -0.202 29.450 29.762 -0.183 0.000 1.469 83 H HN 0.371 nan 8.280 nan 0.000 0.476 84 F N 5.542 125.306 119.950 -0.310 0.000 2.696 84 F HA 0.192 4.695 4.527 -0.041 0.000 0.296 84 F C -0.214 175.317 175.800 -0.449 0.000 1.181 84 F CA -0.224 57.585 58.000 -0.317 0.000 1.411 84 F CB 0.028 38.874 39.000 -0.257 0.000 1.014 84 F HN 0.257 nan 8.300 nan 0.000 0.512 85 L N 0.091 121.035 121.223 -0.465 0.000 2.386 85 L HA 0.316 4.628 4.340 -0.047 0.000 0.271 85 L C 0.983 177.744 176.870 -0.183 0.000 0.993 85 L CA -0.861 53.778 54.840 -0.335 0.000 0.819 85 L CB 1.853 43.698 42.059 -0.356 0.000 1.294 85 L HN -0.105 nan 8.230 nan 0.000 0.414 86 Q N 0.248 119.994 119.800 -0.091 0.000 2.124 86 Q HA -0.010 4.302 4.340 -0.047 0.000 0.202 86 Q C 0.542 176.562 176.000 0.034 0.000 0.977 86 Q CA 1.054 56.854 55.803 -0.004 0.000 0.850 86 Q CB 0.167 28.906 28.738 0.001 0.000 0.901 86 Q HN 0.708 nan 8.270 nan 0.000 0.429 87 T N 0.218 114.784 114.554 0.020 0.000 2.886 87 T HA 0.387 4.709 4.350 -0.047 0.000 0.330 87 T C -2.749 171.979 174.700 0.047 0.000 1.488 87 T CA -1.273 60.860 62.100 0.056 0.000 1.054 87 T CB 1.831 70.719 68.868 0.034 0.000 1.348 87 T HN -0.107 nan 8.240 nan 0.000 0.489 88 P HA 0.474 nan 4.420 nan 0.000 0.276 88 P C -2.772 174.630 177.300 0.169 0.000 1.261 88 P CA -1.400 61.755 63.100 0.092 0.000 0.800 88 P CB -0.310 31.426 31.700 0.060 0.000 1.066 89 P HA 0.051 nan 4.420 nan 0.000 0.272 89 P C 0.362 177.555 177.300 -0.178 0.000 1.223 89 P CA -0.073 63.012 63.100 -0.026 0.000 0.784 89 P CB 0.502 32.200 31.700 -0.005 0.000 0.923 90 A N 2.522 125.035 122.820 -0.513 0.000 1.968 90 A HA -0.026 4.266 4.320 -0.047 0.000 0.217 90 A C 2.241 179.703 177.584 -0.204 0.000 1.169 90 A CA 1.781 53.544 52.037 -0.457 0.000 0.638 90 A CB -1.504 17.123 19.000 -0.622 0.000 0.812 90 A HN 0.579 nan 8.150 nan 0.000 0.446 91 A N 0.675 123.398 122.820 -0.161 0.000 1.873 91 A HA -0.109 4.183 4.320 -0.047 0.000 0.218 91 A C 0.264 177.799 177.584 -0.081 0.000 1.193 91 A CA 2.065 54.032 52.037 -0.116 0.000 0.629 91 A CB -1.777 17.154 19.000 -0.116 0.000 0.826 91 A HN 0.457 nan 8.150 nan 0.000 0.447 92 P HA -0.181 nan 4.420 nan 0.000 0.217 92 P C 1.877 179.156 177.300 -0.035 0.000 1.150 92 P CA 1.786 64.865 63.100 -0.035 0.000 0.832 92 P CB -0.289 31.402 31.700 -0.016 0.000 0.787 93 M N -2.589 116.987 119.600 -0.039 0.000 2.200 93 M HA -0.055 4.396 4.480 -0.047 0.000 0.265 93 M C 1.687 177.964 176.300 -0.038 0.000 1.066 93 M CA 1.805 57.087 55.300 -0.030 0.000 1.127 93 M CB -1.465 31.126 32.600 -0.015 0.000 1.379 93 M HN -0.286 nan 8.290 nan 0.000 0.420 94 V N 1.986 121.866 119.914 -0.056 0.000 2.255 94 V HA -0.250 3.842 4.120 -0.047 0.000 0.247 94 V C 3.143 179.208 176.094 -0.048 0.000 1.051 94 V CA 2.212 64.478 62.300 -0.057 0.000 1.018 94 V CB -1.470 30.310 31.823 -0.072 0.000 0.641 94 V HN 0.674 nan 8.190 nan 0.000 0.445 95 A N 0.059 122.850 122.820 -0.049 0.000 1.892 95 A HA -0.219 4.073 4.320 -0.047 0.000 0.218 95 A C 2.427 179.993 177.584 -0.031 0.000 1.188 95 A CA 2.540 54.553 52.037 -0.041 0.000 0.631 95 A CB -0.925 18.051 19.000 -0.041 0.000 0.822 95 A HN 0.616 nan 8.150 nan 0.000 0.447 96 A N -0.909 121.894 122.820 -0.028 0.000 1.902 96 A HA -0.053 4.239 4.320 -0.047 0.000 0.217 96 A C 2.438 180.009 177.584 -0.022 0.000 1.181 96 A CA 2.027 54.052 52.037 -0.021 0.000 0.623 96 A CB -0.872 18.118 19.000 -0.017 0.000 0.818 96 A HN 0.457 nan 8.150 nan 0.000 0.443 97 S N -0.162 115.522 115.700 -0.026 0.000 2.382 97 S HA -0.079 4.362 4.470 -0.047 0.000 0.228 97 S C 1.639 176.223 174.600 -0.028 0.000 1.027 97 S CA 1.388 59.572 58.200 -0.027 0.000 0.991 97 S CB -0.410 62.769 63.200 -0.034 0.000 0.823 97 S HN 0.518 nan 8.310 nan 0.000 0.469 98 L N 0.516 121.722 121.223 -0.029 0.000 2.465 98 L HA 0.113 4.425 4.340 -0.047 0.000 0.224 98 L C 1.635 178.493 176.870 -0.020 0.000 1.145 98 L CA 0.527 55.352 54.840 -0.026 0.000 0.834 98 L CB -0.558 41.484 42.059 -0.028 0.000 0.944 98 L HN 0.519 nan 8.230 nan 0.000 0.451 99 G N -0.028 108.761 108.800 -0.019 0.000 2.132 99 G HA2 -0.182 3.749 3.960 -0.047 0.000 0.228 99 G HA3 -0.182 3.749 3.960 -0.047 0.000 0.228 99 G C 0.263 175.154 174.900 -0.015 0.000 1.000 99 G CA -0.014 45.077 45.100 -0.015 0.000 0.693 99 G HN 0.460 nan 8.290 nan 0.000 0.515 100 A N 0.355 123.164 122.820 -0.017 0.000 3.129 100 A HA 0.649 4.941 4.320 -0.047 0.000 0.282 100 A C 1.360 178.933 177.584 -0.018 0.000 0.948 100 A CA 0.858 52.884 52.037 -0.017 0.000 1.027 100 A CB -0.063 18.926 19.000 -0.020 0.000 1.123 100 A HN 0.915 nan 8.150 nan 0.000 0.485 101 K N -0.620 119.771 120.400 -0.015 0.000 2.286 101 K HA -0.135 4.156 4.320 -0.047 0.000 0.203 101 K C 1.252 177.844 176.600 -0.012 0.000 1.045 101 K CA 2.035 58.314 56.287 -0.014 0.000 0.935 101 K CB -0.177 32.316 32.500 -0.011 0.000 0.737 101 K HN 0.402 nan 8.250 nan 0.000 0.460 102 G N 2.054 110.847 108.800 -0.011 0.000 2.838 102 G HA2 0.118 4.050 3.960 -0.047 0.000 0.210 102 G HA3 0.118 4.050 3.960 -0.047 0.000 0.210 102 G C 0.777 175.672 174.900 -0.008 0.000 1.153 102 G CA -0.050 45.046 45.100 -0.008 0.000 0.778 102 G HN 0.455 nan 8.290 nan 0.000 0.539 103 I N 0.069 120.630 120.570 -0.014 0.000 2.779 103 I HA 0.493 4.635 4.170 -0.047 0.000 0.285 103 I C 0.611 176.718 176.117 -0.016 0.000 1.134 103 I CA -1.253 60.037 61.300 -0.017 0.000 1.398 103 I CB 0.677 38.662 38.000 -0.025 0.000 1.404 103 I HN -0.019 nan 8.210 nan 0.000 0.587 104 L N 3.633 124.850 121.223 -0.010 0.000 2.473 104 L HA 0.876 5.187 4.340 -0.047 0.000 0.268 104 L C 0.320 177.170 176.870 -0.033 0.000 1.215 104 L CA 0.488 55.331 54.840 0.004 0.000 0.823 104 L CB -0.179 41.897 42.059 0.028 0.000 1.099 104 L HN 1.049 nan 8.230 nan 0.000 0.483 105 G N 0.948 109.742 108.800 -0.011 0.000 2.355 105 G HA2 0.533 4.464 3.960 -0.047 0.000 0.296 105 G HA3 0.533 4.464 3.960 -0.047 0.000 0.296 105 G C -1.528 173.373 174.900 0.002 0.000 1.507 105 G CA -0.347 44.672 45.100 -0.136 0.000 0.823 105 G HN 1.270 nan 8.290 nan 0.000 0.569 106 F N -1.510 118.416 119.950 -0.040 0.000 2.741 106 F HA 0.768 5.278 4.527 -0.027 0.000 0.313 106 F C -1.616 174.151 175.800 -0.055 0.000 1.153 106 F CA -1.396 56.577 58.000 -0.046 0.000 0.931 106 F CB 1.183 40.160 39.000 -0.037 0.000 1.335 106 F HN 0.349 nan 8.300 nan 0.000 0.460 107 D N 1.908 122.452 120.400 0.240 0.000 2.168 107 D HA 0.536 5.147 4.640 -0.047 0.000 0.246 107 D C -1.182 175.258 176.300 0.234 0.000 1.050 107 D CA -0.038 54.033 54.000 0.120 0.000 0.857 107 D CB 2.290 43.099 40.800 0.015 0.000 1.169 107 D HN 0.772 nan 8.370 nan 0.000 0.453 108 L N 1.078 122.402 121.223 0.169 0.000 2.356 108 L HA 0.468 4.780 4.340 -0.047 0.000 0.277 108 L C -1.003 175.912 176.870 0.076 0.000 0.996 108 L CA -0.302 54.628 54.840 0.151 0.000 0.822 108 L CB 1.285 43.469 42.059 0.208 0.000 1.256 108 L HN 0.187 nan 8.230 nan 0.000 0.413 109 S N 3.748 119.471 115.700 0.038 0.000 2.498 109 S HA 0.777 5.219 4.470 -0.047 0.000 0.317 109 S C 0.084 174.694 174.600 0.015 0.000 1.090 109 S CA -0.179 58.039 58.200 0.029 0.000 1.089 109 S CB 1.743 64.955 63.200 0.021 0.000 0.997 109 S HN 0.734 nan 8.310 nan 0.000 0.470 110 A N 2.377 125.231 122.820 0.056 0.000 2.758 110 A HA 0.665 4.957 4.320 -0.047 0.000 0.223 110 A C 0.836 178.484 177.584 0.107 0.000 0.877 110 A CA 0.034 52.123 52.037 0.085 0.000 1.152 110 A CB -0.694 18.412 19.000 0.177 0.000 1.239 110 A HN 1.494 nan 8.150 nan 0.000 0.470 111 G N 0.536 109.370 108.800 0.057 0.000 2.594 111 G HA2 -0.007 3.924 3.960 -0.047 0.000 0.297 111 G HA3 -0.007 3.924 3.960 -0.047 0.000 0.297 111 G C 1.441 176.343 174.900 0.003 0.000 1.273 111 G CA 1.081 46.201 45.100 0.032 0.000 0.974 111 G HN 1.808 nan 8.290 nan 0.000 0.552 112 A N -0.656 122.110 122.820 -0.091 0.000 2.019 112 A HA 0.331 4.623 4.320 -0.047 0.000 0.219 112 A C 2.842 180.356 177.584 -0.116 0.000 1.164 112 A CA 2.893 54.744 52.037 -0.310 0.000 0.644 112 A CB -0.772 17.632 19.000 -0.993 0.000 0.805 112 A HN 2.247 nan 8.150 nan 0.000 0.449 113 A N -0.549 122.296 122.820 0.043 0.000 2.209 113 A HA 0.285 4.577 4.320 -0.047 0.000 0.212 113 A C 2.153 179.849 177.584 0.187 0.000 1.158 113 A CA 1.231 53.335 52.037 0.112 0.000 0.742 113 A CB -1.030 18.072 19.000 0.170 0.000 0.790 113 A HN 0.645 nan 8.150 nan 0.000 0.472 114 G N -0.505 108.419 108.800 0.207 0.000 2.469 114 G HA2 -0.286 3.646 3.960 -0.047 0.000 0.220 114 G HA3 -0.286 3.646 3.960 -0.047 0.000 0.220 114 G C 1.360 176.390 174.900 0.217 0.000 1.136 114 G CA 1.237 46.478 45.100 0.235 0.000 0.759 114 G HN 0.521 nan 8.290 nan 0.000 0.562 115 F N 2.322 122.305 119.950 0.055 0.000 2.102 115 F HA 0.038 4.530 4.527 -0.058 0.000 0.298 115 F C 2.607 178.431 175.800 0.040 0.000 1.105 115 F CA 1.676 59.699 58.000 0.038 0.000 1.239 115 F CB -0.563 38.447 39.000 0.016 0.000 0.991 115 F HN 0.113 nan 8.300 nan 0.000 0.474 116 G N -1.192 107.616 108.800 0.014 0.000 2.440 116 G HA2 -0.312 3.620 3.960 -0.047 0.000 0.218 116 G HA3 -0.312 3.620 3.960 -0.047 0.000 0.218 116 G C 1.455 176.266 174.900 -0.149 0.000 1.154 116 G CA 1.069 46.096 45.100 -0.122 0.000 0.767 116 G HN 0.419 nan 8.290 nan 0.000 0.552 117 Y N 1.221 121.501 120.300 -0.033 0.000 2.163 117 Y HA 0.072 4.592 4.550 -0.050 0.000 0.288 117 Y C 3.132 179.003 175.900 -0.047 0.000 1.136 117 Y CA 0.674 58.760 58.100 -0.024 0.000 1.147 117 Y CB -0.609 37.854 38.460 0.007 0.000 0.987 117 Y HN 0.261 nan 8.280 nan 0.000 0.509 118 A N -0.422 122.448 122.820 0.084 0.000 1.898 118 A HA -0.166 4.126 4.320 -0.047 0.000 0.216 118 A C 2.206 179.711 177.584 -0.132 0.000 1.181 118 A CA 1.593 53.623 52.037 -0.012 0.000 0.620 118 A CB -1.119 17.853 19.000 -0.046 0.000 0.819 118 A HN 0.402 nan 8.150 nan 0.000 0.442 119 L N 0.268 121.300 121.223 -0.317 0.000 2.012 119 L HA -0.053 4.259 4.340 -0.047 0.000 0.210 119 L C 2.401 179.184 176.870 -0.144 0.000 1.073 119 L CA 2.430 57.071 54.840 -0.332 0.000 0.748 119 L CB -1.165 40.557 42.059 -0.563 0.000 0.891 119 L HN 0.306 nan 8.230 nan 0.000 0.431 120 G N -1.150 107.596 108.800 -0.091 0.000 2.440 120 G HA2 -0.267 3.664 3.960 -0.047 0.000 0.218 120 G HA3 -0.267 3.664 3.960 -0.047 0.000 0.218 120 G C 1.583 176.495 174.900 0.021 0.000 1.154 120 G CA 0.863 45.953 45.100 -0.016 0.000 0.767 120 G HN 0.654 nan 8.290 nan 0.000 0.552 121 A N 0.963 123.813 122.820 0.050 0.000 1.930 121 A HA 0.358 4.650 4.320 -0.047 0.000 0.217 121 A C 2.783 180.399 177.584 0.053 0.000 1.175 121 A CA 2.037 54.124 52.037 0.085 0.000 0.627 121 A CB -0.635 18.464 19.000 0.165 0.000 0.815 121 A HN 0.721 nan 8.150 nan 0.000 0.443 122 A N 0.042 122.862 122.820 -0.000 0.000 1.873 122 A HA 0.178 4.470 4.320 -0.047 0.000 0.215 122 A C 2.523 180.100 177.584 -0.012 0.000 1.186 122 A CA 2.038 54.060 52.037 -0.025 0.000 0.616 122 A CB -1.084 17.875 19.000 -0.069 0.000 0.823 122 A HN 1.019 nan 8.150 nan 0.000 0.442 123 A N 0.116 122.927 122.820 -0.016 0.000 1.883 123 A HA -0.217 4.074 4.320 -0.047 0.000 0.217 123 A C 1.790 179.379 177.584 0.008 0.000 1.186 123 A CA 1.992 54.026 52.037 -0.005 0.000 0.624 123 A CB -0.693 18.303 19.000 -0.007 0.000 0.822 123 A HN 0.466 nan 8.150 nan 0.000 0.444 124 D N -0.811 119.599 120.400 0.017 0.000 2.123 124 D HA -0.176 4.436 4.640 -0.047 0.000 0.196 124 D C 1.912 178.227 176.300 0.025 0.000 0.992 124 D CA 1.614 55.628 54.000 0.024 0.000 0.833 124 D CB -0.361 40.459 40.800 0.034 0.000 0.954 124 D HN 0.542 nan 8.370 nan 0.000 0.455 125 M N 0.008 119.627 119.600 0.031 0.000 2.132 125 M HA -0.123 4.329 4.480 -0.047 0.000 0.263 125 M C 2.046 178.357 176.300 0.018 0.000 1.065 125 M CA 1.235 56.554 55.300 0.033 0.000 1.122 125 M CB 0.043 32.671 32.600 0.047 0.000 1.365 125 M HN -0.072 nan 8.290 nan 0.000 0.411 126 I N -0.208 120.368 120.570 0.010 0.000 2.179 126 I HA -0.306 3.835 4.170 -0.047 0.000 0.242 126 I C 2.458 178.577 176.117 0.004 0.000 1.088 126 I CA 1.301 62.603 61.300 0.003 0.000 1.357 126 I CB -0.467 37.532 38.000 -0.002 0.000 1.051 126 I HN 0.280 nan 8.210 nan 0.000 0.409 127 R N 0.586 121.089 120.500 0.006 0.000 2.120 127 R HA -0.101 4.211 4.340 -0.047 0.000 0.234 127 R C 2.263 178.567 176.300 0.007 0.000 1.123 127 R CA 1.387 57.490 56.100 0.006 0.000 0.975 127 R CB -0.652 29.653 30.300 0.009 0.000 0.866 127 R HN 0.450 nan 8.270 nan 0.000 0.446 128 G N -0.514 108.292 108.800 0.010 0.000 2.598 128 G HA2 0.025 3.957 3.960 -0.047 0.000 0.215 128 G HA3 0.025 3.957 3.960 -0.047 0.000 0.215 128 G C 0.938 175.842 174.900 0.008 0.000 1.131 128 G CA 0.629 45.735 45.100 0.010 0.000 0.785 128 G HN 0.489 nan 8.290 nan 0.000 0.539 129 G N -1.281 107.523 108.800 0.007 0.000 2.157 129 G HA2 -0.118 3.814 3.960 -0.047 0.000 0.239 129 G HA3 -0.118 3.814 3.960 -0.047 0.000 0.239 129 G C 1.167 176.071 174.900 0.007 0.000 0.982 129 G CA 0.518 45.621 45.100 0.005 0.000 0.650 129 G HN 1.061 nan 8.290 nan 0.000 0.527 130 G N -0.550 108.257 108.800 0.011 0.000 2.712 130 G HA2 0.636 4.568 3.960 -0.047 0.000 0.212 130 G HA3 0.636 4.568 3.960 -0.047 0.000 0.212 130 G C 0.597 175.505 174.900 0.012 0.000 1.142 130 G CA 1.896 47.005 45.100 0.015 0.000 0.789 130 G HN 1.894 nan 8.290 nan 0.000 0.535 131 A N -2.131 120.693 122.820 0.006 0.000 2.601 131 A HA 0.763 5.055 4.320 -0.047 0.000 0.291 131 A C 0.268 177.850 177.584 -0.003 0.000 1.075 131 A CA 0.367 52.403 52.037 -0.000 0.000 0.671 131 A CB 0.535 19.533 19.000 -0.004 0.000 1.277 131 A HN 0.763 nan 8.150 nan 0.000 0.417 132 A N -0.302 122.514 122.820 -0.007 0.000 1.999 132 A HA 0.598 4.890 4.320 -0.047 0.000 0.200 132 A C 0.731 178.309 177.584 -0.009 0.000 1.363 132 A CA 1.550 53.583 52.037 -0.008 0.000 0.844 132 A CB 0.166 19.162 19.000 -0.008 0.000 0.954 132 A HN 1.095 nan 8.150 nan 0.000 0.481 133 T N 0.465 115.012 114.554 -0.012 0.000 2.916 133 T HA 0.670 4.992 4.350 -0.047 0.000 0.298 133 T C -0.755 173.933 174.700 -0.020 0.000 1.031 133 T CA -0.160 61.932 62.100 -0.013 0.000 0.993 133 T CB 1.505 70.367 68.868 -0.010 0.000 1.045 133 T HN 0.257 nan 8.240 nan 0.000 0.454 134 M N 2.510 122.096 119.600 -0.024 0.000 2.619 134 M HA 0.553 5.005 4.480 -0.047 0.000 0.297 134 M C -1.350 174.929 176.300 -0.035 0.000 1.229 134 M CA -0.900 54.377 55.300 -0.040 0.000 0.860 134 M CB 2.432 35.000 32.600 -0.054 0.000 1.741 134 M HN 0.314 nan 8.290 nan 0.000 0.462 135 L N 1.761 122.955 121.223 -0.048 0.000 2.295 135 L HA 0.653 4.964 4.340 -0.047 0.000 0.285 135 L C -1.039 175.799 176.870 -0.052 0.000 1.035 135 L CA -0.823 53.997 54.840 -0.034 0.000 0.806 135 L CB 1.712 43.751 42.059 -0.033 0.000 1.214 135 L HN 0.373 nan 8.230 nan 0.000 0.426 136 V N 4.413 124.320 119.914 -0.011 0.000 2.407 136 V HA 0.416 4.508 4.120 -0.047 0.000 0.291 136 V C -0.574 175.582 176.094 0.104 0.000 1.018 136 V CA -0.629 61.667 62.300 -0.007 0.000 0.842 136 V CB 2.190 33.973 31.823 -0.066 0.000 0.996 136 V HN 0.437 nan 8.190 nan 0.000 0.426 137 V N 4.795 124.756 119.914 0.079 0.000 2.483 137 V HA 0.873 4.965 4.120 -0.047 0.000 0.297 137 V C 0.381 176.548 176.094 0.122 0.000 1.027 137 V CA 0.009 62.371 62.300 0.103 0.000 0.855 137 V CB 1.764 33.607 31.823 0.033 0.000 0.995 137 V HN 0.926 nan 8.190 nan 0.000 0.424 138 G N 3.507 112.400 108.800 0.155 0.000 2.322 138 G HA2 0.574 4.505 3.960 -0.047 0.000 0.309 138 G HA3 0.574 4.505 3.960 -0.047 0.000 0.309 138 G C -0.399 174.534 174.900 0.053 0.000 1.121 138 G CA -0.130 45.040 45.100 0.116 0.000 0.886 138 G HN 0.942 nan 8.290 nan 0.000 0.447 139 T N 0.666 115.245 114.554 0.041 0.000 2.933 139 T HA 0.587 4.909 4.350 -0.047 0.000 0.305 139 T C -1.591 173.121 174.700 0.022 0.000 1.092 139 T CA -0.558 61.563 62.100 0.034 0.000 1.008 139 T CB 2.131 71.011 68.868 0.021 0.000 1.102 139 T HN 0.451 nan 8.240 nan 0.000 0.469 140 E N 2.098 122.321 120.200 0.038 0.000 2.291 140 E HA 0.391 4.713 4.350 -0.047 0.000 0.276 140 E C -1.393 175.236 176.600 0.049 0.000 0.896 140 E CA -0.512 55.903 56.400 0.025 0.000 0.774 140 E CB 1.609 31.338 29.700 0.048 0.000 1.227 140 E HN 0.519 nan 8.360 nan 0.000 0.413 141 K N 5.237 125.656 120.400 0.030 0.000 2.499 141 K HA 0.305 4.597 4.320 -0.047 0.000 0.215 141 K C 0.077 176.760 176.600 0.140 0.000 1.041 141 K CA -0.046 56.296 56.287 0.092 0.000 1.031 141 K CB 0.156 32.743 32.500 0.144 0.000 1.479 141 K HN 0.582 nan 8.250 nan 0.000 0.518 142 L N 1.215 122.482 121.223 0.072 0.000 2.341 142 L HA -0.100 4.212 4.340 -0.047 0.000 0.214 142 L C 2.169 179.032 176.870 -0.012 0.000 1.115 142 L CA 0.676 55.547 54.840 0.052 0.000 0.820 142 L CB -0.079 41.992 42.059 0.019 0.000 0.944 142 L HN 0.593 nan 8.230 nan 0.000 0.452 143 S N 0.513 116.102 115.700 -0.186 0.000 2.380 143 S HA -0.140 4.302 4.470 -0.047 0.000 0.229 143 S C -0.532 173.924 174.600 -0.240 0.000 1.043 143 S CA 1.200 59.094 58.200 -0.511 0.000 1.038 143 S CB -1.971 60.439 63.200 -1.316 0.000 0.872 143 S HN 0.273 nan 8.310 nan 0.000 0.456 144 P HA 0.068 nan 4.420 nan 0.000 0.233 144 P C 1.245 178.532 177.300 -0.021 0.000 1.167 144 P CA 1.297 64.349 63.100 -0.080 0.000 0.770 144 P CB -0.363 31.240 31.700 -0.161 0.000 0.837 145 T N -4.370 110.209 114.554 0.042 0.000 3.086 145 T HA 0.221 4.543 4.350 -0.047 0.000 0.250 145 T C 0.591 175.442 174.700 0.252 0.000 1.074 145 T CA -0.160 62.007 62.100 0.112 0.000 0.988 145 T CB -0.631 68.291 68.868 0.090 0.000 0.988 145 T HN -0.063 nan 8.240 nan 0.000 0.530 146 I N 2.807 123.488 120.570 0.183 0.000 2.416 146 I HA 0.272 4.414 4.170 -0.047 0.000 0.288 146 I C -0.088 176.023 176.117 -0.010 0.000 1.051 146 I CA -0.647 60.733 61.300 0.133 0.000 1.375 146 I CB 0.793 38.863 38.000 0.118 0.000 1.407 146 I HN 0.080 nan 8.210 nan 0.000 0.516 147 D N 6.861 127.048 120.400 -0.356 0.000 2.339 147 D HA 0.182 4.794 4.640 -0.047 0.000 0.241 147 D C 0.785 176.891 176.300 -0.323 0.000 1.183 147 D CA -0.159 53.326 54.000 -0.860 0.000 0.859 147 D CB 1.085 41.199 40.800 -1.144 0.000 1.067 147 D HN 0.433 nan 8.370 nan 0.000 0.484 148 M N 2.801 122.249 119.600 -0.253 0.000 2.460 148 M HA -0.125 4.326 4.480 -0.047 0.000 0.263 148 M C 0.543 176.679 176.300 -0.274 0.000 1.071 148 M CA 0.946 56.118 55.300 -0.213 0.000 1.096 148 M CB -0.042 32.374 32.600 -0.307 0.000 1.408 148 M HN 0.482 nan 8.290 nan 0.000 0.463 149 Y N -0.547 119.664 120.300 -0.149 0.000 2.466 149 Y HA 0.085 4.606 4.550 -0.047 0.000 0.272 149 Y C 0.835 176.696 175.900 -0.065 0.000 1.169 149 Y CA -0.336 57.720 58.100 -0.073 0.000 1.285 149 Y CB 0.017 38.418 38.460 -0.099 0.000 1.078 149 Y HN 0.052 nan 8.280 nan 0.000 0.523 150 D N 1.450 121.852 120.400 0.003 0.000 2.359 150 D HA 0.085 4.697 4.640 -0.047 0.000 0.250 150 D C 1.439 177.754 176.300 0.025 0.000 1.264 150 D CA 0.188 54.184 54.000 -0.006 0.000 0.911 150 D CB 0.739 41.505 40.800 -0.057 0.000 1.056 150 D HN 0.385 nan 8.370 nan 0.000 0.499 151 R N 2.778 123.323 120.500 0.075 0.000 2.328 151 R HA 0.006 4.318 4.340 -0.047 0.000 0.207 151 R C 1.790 178.223 176.300 0.221 0.000 1.056 151 R CA 1.307 57.496 56.100 0.149 0.000 1.016 151 R CB -0.733 29.621 30.300 0.089 0.000 0.872 151 R HN 0.521 nan 8.270 nan 0.000 0.471 152 G N 0.082 108.926 108.800 0.073 0.000 2.719 152 G HA2 -0.027 3.905 3.960 -0.047 0.000 0.211 152 G HA3 -0.027 3.905 3.960 -0.047 0.000 0.211 152 G C 0.968 175.713 174.900 -0.259 0.000 1.140 152 G CA 0.746 45.877 45.100 0.051 0.000 0.790 152 G HN 0.714 nan 8.290 nan 0.000 0.529 153 N N -0.795 117.652 118.700 -0.422 0.000 2.036 153 N HA -0.070 4.641 4.740 -0.047 0.000 0.228 153 N C 1.665 176.863 175.510 -0.521 0.000 1.368 153 N CA 0.618 53.337 53.050 -0.552 0.000 0.846 153 N CB -1.016 37.386 38.487 -0.140 0.000 1.145 153 N HN 0.218 nan 8.380 nan 0.000 0.502 154 C N 0.304 119.367 119.300 -0.394 0.000 2.410 154 C HA 0.099 4.530 4.460 -0.047 0.000 0.281 154 C C 1.882 176.867 174.990 -0.008 0.000 1.318 154 C CA 0.374 59.334 59.018 -0.097 0.000 1.776 154 C CB -2.023 25.723 27.740 0.011 0.000 1.942 154 C HN 0.405 nan 8.230 nan 0.000 0.508 155 F N -0.647 119.368 119.950 0.108 0.000 2.765 155 F HA 0.470 4.969 4.527 -0.047 0.000 0.302 155 F C 1.805 177.636 175.800 0.051 0.000 1.111 155 F CA -0.527 57.530 58.000 0.096 0.000 1.359 155 F CB -0.825 38.239 39.000 0.107 0.000 1.097 155 F HN 0.060 nan 8.300 nan 0.000 0.577 156 I N 0.081 120.514 120.570 -0.228 0.000 2.512 156 I HA 0.067 4.209 4.170 -0.047 0.000 0.247 156 I C 0.776 176.766 176.117 -0.210 0.000 1.094 156 I CA 0.385 61.511 61.300 -0.291 0.000 1.427 156 I CB -0.670 36.909 38.000 -0.701 0.000 1.149 156 I HN -0.022 nan 8.210 nan 0.000 0.438 157 F N 0.810 120.812 119.950 0.088 0.000 2.382 157 F HA 0.528 5.027 4.527 -0.047 0.000 0.331 157 F C 0.552 176.472 175.800 0.199 0.000 1.121 157 F CA -0.367 57.704 58.000 0.119 0.000 1.183 157 F CB 0.984 40.033 39.000 0.083 0.000 1.207 157 F HN 0.033 nan 8.300 nan 0.000 0.555 158 A N 0.966 124.023 122.820 0.396 0.000 2.515 158 A HA 0.632 4.923 4.320 -0.047 0.000 0.299 158 A C -1.894 175.828 177.584 0.230 0.000 1.179 158 A CA -0.913 51.339 52.037 0.358 0.000 0.656 158 A CB 1.271 20.473 19.000 0.336 0.000 1.306 158 A HN 0.545 nan 8.150 nan 0.000 0.459 159 D N -0.834 119.696 120.400 0.217 0.000 2.350 159 D HA 0.753 5.365 4.640 -0.047 0.000 0.238 159 D C 0.148 176.521 176.300 0.122 0.000 0.989 159 D CA 0.793 54.881 54.000 0.145 0.000 0.921 159 D CB 1.824 42.702 40.800 0.131 0.000 1.297 159 D HN 1.410 nan 8.370 nan 0.000 0.490 160 G N -1.101 107.767 108.800 0.113 0.000 2.336 160 G HA2 0.608 4.540 3.960 -0.047 0.000 0.300 160 G HA3 0.608 4.540 3.960 -0.047 0.000 0.300 160 G C -2.017 172.952 174.900 0.115 0.000 1.375 160 G CA -0.175 44.985 45.100 0.101 0.000 0.885 160 G HN 0.678 nan 8.290 nan 0.000 0.599 161 A N -1.146 121.753 122.820 0.131 0.000 2.547 161 A HA 1.107 5.399 4.320 -0.047 0.000 0.297 161 A C -0.340 177.293 177.584 0.082 0.000 1.056 161 A CA 0.440 52.540 52.037 0.105 0.000 0.688 161 A CB 1.403 20.478 19.000 0.125 0.000 1.282 161 A HN 2.615 nan 8.150 nan 0.000 0.400 162 A N 0.428 123.266 122.820 0.031 0.000 2.520 162 A HA 0.957 5.249 4.320 -0.047 0.000 0.298 162 A C -0.396 177.202 177.584 0.023 0.000 1.051 162 A CA 0.104 52.148 52.037 0.012 0.000 0.690 162 A CB 1.349 20.321 19.000 -0.046 0.000 1.281 162 A HN 2.547 nan 8.150 nan 0.000 0.402 163 A N 0.799 123.649 122.820 0.049 0.000 2.374 163 A HA 0.856 5.148 4.320 -0.047 0.000 0.317 163 A C -0.253 177.392 177.584 0.102 0.000 1.094 163 A CA -0.144 51.944 52.037 0.086 0.000 0.765 163 A CB 1.335 20.368 19.000 0.055 0.000 1.268 163 A HN 2.219 nan 8.150 nan 0.000 0.438 164 V N -0.351 119.655 119.914 0.154 0.000 2.715 164 V HA 0.811 4.903 4.120 -0.047 0.000 0.310 164 V C -0.386 175.754 176.094 0.076 0.000 1.054 164 V CA -0.818 61.561 62.300 0.132 0.000 0.928 164 V CB 1.345 33.295 31.823 0.212 0.000 1.007 164 V HN 0.631 nan 8.190 nan 0.000 0.437 165 V N 4.208 124.154 119.914 0.054 0.000 2.407 165 V HA 0.464 4.556 4.120 -0.047 0.000 0.278 165 V C 0.055 176.165 176.094 0.026 0.000 1.037 165 V CA -0.266 62.052 62.300 0.029 0.000 0.900 165 V CB 1.424 33.260 31.823 0.022 0.000 0.983 165 V HN 0.782 nan 8.190 nan 0.000 0.459 166 V N 4.415 124.334 119.914 0.009 0.000 2.459 166 V HA 0.984 5.075 4.120 -0.047 0.000 0.295 166 V C 0.551 176.644 176.094 -0.001 0.000 1.029 166 V CA 0.075 62.377 62.300 0.003 0.000 0.874 166 V CB 1.157 32.971 31.823 -0.015 0.000 0.985 166 V HN 1.058 nan 8.190 nan 0.000 0.438 167 G N 2.754 111.556 108.800 0.003 0.000 2.548 167 G HA2 0.487 4.419 3.960 -0.047 0.000 0.301 167 G HA3 0.487 4.419 3.960 -0.047 0.000 0.301 167 G C -1.289 173.611 174.900 -0.001 0.000 1.349 167 G CA -0.706 44.393 45.100 -0.001 0.000 0.792 167 G HN 0.650 nan 8.290 nan 0.000 0.481 168 E N -0.126 120.070 120.200 -0.007 0.000 2.414 168 E HA 0.426 4.747 4.350 -0.047 0.000 0.263 168 E C 0.193 176.784 176.600 -0.015 0.000 1.000 168 E CA 0.289 56.681 56.400 -0.014 0.000 0.914 168 E CB 0.418 30.104 29.700 -0.023 0.000 0.948 168 E HN 0.596 nan 8.360 nan 0.000 0.444 169 T N 1.335 115.877 114.554 -0.020 0.000 2.906 169 T HA 0.360 4.682 4.350 -0.047 0.000 0.295 169 T C -2.143 172.507 174.700 -0.084 0.000 1.075 169 T CA -1.757 60.331 62.100 -0.020 0.000 1.005 169 T CB 1.523 70.406 68.868 0.025 0.000 1.136 169 T HN 0.203 nan 8.240 nan 0.000 0.498 170 P HA 0.138 nan 4.420 nan 0.000 0.218 170 P C -0.460 176.391 177.300 -0.749 0.000 1.148 170 P CA 0.959 63.818 63.100 -0.402 0.000 0.822 170 P CB -0.026 31.481 31.700 -0.322 0.000 0.784 171 F N -2.913 117.042 119.950 0.009 0.000 2.620 171 F HA 0.420 4.919 4.527 -0.048 0.000 0.320 171 F C 0.409 176.216 175.800 0.011 0.000 1.069 171 F CA -1.474 56.532 58.000 0.010 0.000 0.953 171 F CB 0.797 39.803 39.000 0.010 0.000 1.322 171 F HN -0.514 nan 8.300 nan 0.000 0.479 172 Q N 0.962 120.892 119.800 0.217 0.000 2.244 172 Q HA 0.281 4.593 4.340 -0.047 0.000 0.278 172 Q C 0.592 176.653 176.000 0.103 0.000 1.093 172 Q CA 0.593 56.467 55.803 0.117 0.000 0.916 172 Q CB 0.967 29.763 28.738 0.096 0.000 1.159 172 Q HN 0.795 nan 8.270 nan 0.000 0.384 173 G N 3.973 112.818 108.800 0.076 0.000 2.944 173 G HA2 0.241 4.173 3.960 -0.047 0.000 0.220 173 G HA3 0.241 4.173 3.960 -0.047 0.000 0.220 173 G C 0.044 174.976 174.900 0.053 0.000 1.100 173 G CA -0.136 45.004 45.100 0.068 0.000 0.780 173 G HN 0.570 nan 8.290 nan 0.000 0.539 174 I N 1.390 121.985 120.570 0.043 0.000 2.468 174 I HA 0.435 4.577 4.170 -0.047 0.000 0.285 174 I C 0.658 176.794 176.117 0.031 0.000 1.039 174 I CA -1.030 60.289 61.300 0.032 0.000 1.074 174 I CB 1.999 40.008 38.000 0.016 0.000 1.228 174 I HN 0.023 nan 8.210 nan 0.000 0.436 175 G N 5.792 114.611 108.800 0.033 0.000 2.616 175 G HA2 0.492 4.424 3.960 -0.047 0.000 0.268 175 G HA3 0.492 4.424 3.960 -0.047 0.000 0.268 175 G C -2.677 172.238 174.900 0.025 0.000 1.213 175 G CA -1.169 43.949 45.100 0.031 0.000 0.926 175 G HN 0.300 nan 8.290 nan 0.000 0.523 176 P HA 0.157 nan 4.420 nan 0.000 0.266 176 P C 0.084 177.399 177.300 0.025 0.000 1.195 176 P CA 0.161 63.276 63.100 0.026 0.000 0.768 176 P CB 0.482 32.199 31.700 0.028 0.000 0.838 177 T N 2.345 116.913 114.554 0.022 0.000 2.870 177 T HA 0.227 4.549 4.350 -0.047 0.000 0.300 177 T C 0.129 174.846 174.700 0.028 0.000 0.989 177 T CA -0.106 62.002 62.100 0.013 0.000 1.139 177 T CB 0.139 69.013 68.868 0.010 0.000 0.920 177 T HN 0.035 nan 8.240 nan 0.000 0.537 178 V N 2.958 122.893 119.914 0.035 0.000 2.384 178 V HA 0.801 4.893 4.120 -0.047 0.000 0.287 178 V C 0.132 176.281 176.094 0.093 0.000 1.020 178 V CA -0.544 61.806 62.300 0.083 0.000 0.850 178 V CB 0.988 32.875 31.823 0.106 0.000 0.987 178 V HN 1.133 nan 8.190 nan 0.000 0.436 179 A N 3.618 126.474 122.820 0.061 0.000 2.602 179 A HA 1.066 5.357 4.320 -0.047 0.000 0.290 179 A C -0.202 177.167 177.584 -0.358 0.000 1.114 179 A CA -0.064 51.861 52.037 -0.187 0.000 0.683 179 A CB 2.125 20.965 19.000 -0.268 0.000 1.281 179 A HN 1.550 nan 8.150 nan 0.000 0.416 180 G N -1.024 107.211 108.800 -0.941 0.000 2.321 180 G HA2 0.729 4.661 3.960 -0.047 0.000 0.296 180 G HA3 0.729 4.661 3.960 -0.047 0.000 0.296 180 G C -0.752 173.803 174.900 -0.575 0.000 1.287 180 G CA 0.505 45.227 45.100 -0.631 0.000 0.846 180 G HN 2.034 nan 8.290 nan 0.000 0.508 181 S N -1.307 114.342 115.700 -0.084 0.000 2.752 181 S HA 0.767 5.209 4.470 -0.047 0.000 0.284 181 S C -2.043 172.668 174.600 0.186 0.000 1.189 181 S CA -0.639 57.618 58.200 0.094 0.000 0.835 181 S CB 2.543 65.766 63.200 0.038 0.000 1.192 181 S HN 0.814 nan 8.310 nan 0.000 0.506 182 D N -0.330 120.121 120.400 0.084 0.000 2.429 182 D HA 0.408 5.019 4.640 -0.047 0.000 0.255 182 D C 0.973 177.236 176.300 -0.062 0.000 1.257 182 D CA -0.211 53.799 54.000 0.017 0.000 0.890 182 D CB 0.517 41.304 40.800 -0.022 0.000 1.267 182 D HN 0.726 nan 8.370 nan 0.000 0.521 183 G N 1.461 110.246 108.800 -0.026 0.000 2.535 183 G HA2 -0.198 3.734 3.960 -0.047 0.000 0.218 183 G HA3 -0.198 3.734 3.960 -0.047 0.000 0.218 183 G C 1.073 175.948 174.900 -0.041 0.000 1.122 183 G CA 0.304 45.382 45.100 -0.037 0.000 0.769 183 G HN 0.471 nan 8.290 nan 0.000 0.549 184 E N -0.221 119.957 120.200 -0.037 0.000 2.418 184 E HA -0.019 4.302 4.350 -0.047 0.000 0.197 184 E C 1.319 177.887 176.600 -0.053 0.000 1.026 184 E CA 0.356 56.736 56.400 -0.032 0.000 0.862 184 E CB 0.114 29.806 29.700 -0.014 0.000 0.799 184 E HN 0.530 nan 8.360 nan 0.000 0.518 185 Q N -0.671 119.072 119.800 -0.094 0.000 2.182 185 Q HA 0.289 4.601 4.340 -0.047 0.000 0.270 185 Q C 1.021 176.949 176.000 -0.119 0.000 0.861 185 Q CA -0.245 55.487 55.803 -0.119 0.000 1.098 185 Q CB 1.245 29.862 28.738 -0.201 0.000 1.188 185 Q HN 0.111 nan 8.270 nan 0.000 0.464 186 A N 0.819 123.590 122.820 -0.083 0.000 2.019 186 A HA -0.188 4.103 4.320 -0.047 0.000 0.219 186 A C 1.463 179.018 177.584 -0.049 0.000 1.164 186 A CA 1.376 53.373 52.037 -0.067 0.000 0.644 186 A CB -0.003 18.968 19.000 -0.048 0.000 0.805 186 A HN 0.264 nan 8.150 nan 0.000 0.449 187 D N -0.007 120.369 120.400 -0.040 0.000 2.348 187 D HA 0.075 4.686 4.640 -0.047 0.000 0.216 187 D C 2.054 178.350 176.300 -0.008 0.000 0.970 187 D CA 0.968 54.955 54.000 -0.023 0.000 0.889 187 D CB -0.174 40.616 40.800 -0.017 0.000 0.912 187 D HN 0.460 nan 8.370 nan 0.000 0.524 188 A N 0.557 123.366 122.820 -0.017 0.000 1.940 188 A HA -0.083 4.209 4.320 -0.047 0.000 0.219 188 A C 1.224 178.842 177.584 0.058 0.000 1.176 188 A CA 0.836 52.882 52.037 0.014 0.000 0.631 188 A CB -0.072 18.918 19.000 -0.018 0.000 0.814 188 A HN 0.218 nan 8.150 nan 0.000 0.446 189 I N -0.130 120.465 120.570 0.043 0.000 2.468 189 I HA 0.414 4.556 4.170 -0.047 0.000 0.284 189 I C -0.366 175.763 176.117 0.019 0.000 1.038 189 I CA -0.590 60.755 61.300 0.075 0.000 1.083 189 I CB 1.623 39.696 38.000 0.121 0.000 1.223 189 I HN 0.449 nan 8.210 nan 0.000 0.443 190 R N 4.558 125.061 120.500 0.005 0.000 2.663 190 R HA 0.424 4.736 4.340 -0.047 0.000 0.267 190 R C -1.530 174.732 176.300 -0.064 0.000 1.038 190 R CA -0.966 55.113 56.100 -0.035 0.000 0.886 190 R CB 1.808 32.086 30.300 -0.035 0.000 1.249 190 R HN 0.558 nan 8.270 nan 0.000 0.463 191 Q N 1.608 121.341 119.800 -0.112 0.000 2.296 191 Q HA 0.034 4.346 4.340 -0.047 0.000 0.262 191 Q C 0.007 175.900 176.000 -0.177 0.000 0.981 191 Q CA -0.057 55.634 55.803 -0.187 0.000 0.905 191 Q CB 1.149 29.706 28.738 -0.301 0.000 1.186 191 Q HN 0.731 nan 8.270 nan 0.000 0.399 192 D N 4.280 124.586 120.400 -0.157 0.000 2.183 192 D HA -0.064 4.548 4.640 -0.047 0.000 0.203 192 D C 0.258 176.473 176.300 -0.142 0.000 0.969 192 D CA 1.002 54.935 54.000 -0.111 0.000 0.842 192 D CB 0.128 40.897 40.800 -0.052 0.000 0.957 192 D HN 0.466 nan 8.370 nan 0.000 0.484 193 I N 1.403 121.834 120.570 -0.233 0.000 2.466 193 I HA 0.185 4.327 4.170 -0.047 0.000 0.289 193 I C -0.687 175.247 176.117 -0.304 0.000 1.026 193 I CA -1.310 59.864 61.300 -0.209 0.000 1.078 193 I CB 1.938 39.825 38.000 -0.188 0.000 1.249 193 I HN -0.100 nan 8.210 nan 0.000 0.429 194 D N 3.301 123.589 120.400 -0.186 0.000 2.382 194 D HA -0.007 4.605 4.640 -0.047 0.000 0.240 194 D C 0.576 176.833 176.300 -0.071 0.000 1.146 194 D CA -0.220 53.668 54.000 -0.187 0.000 0.897 194 D CB 0.793 41.559 40.800 -0.057 0.000 1.197 194 D HN 0.475 nan 8.370 nan 0.000 0.432 195 W N 0.664 122.006 121.300 0.070 0.000 2.374 195 W HA -0.105 4.527 4.660 -0.047 0.000 0.288 195 W C 1.715 178.306 176.519 0.119 0.000 1.218 195 W CA -0.396 57.026 57.345 0.129 0.000 1.245 195 W CB -0.134 29.380 29.460 0.089 0.000 1.126 195 W HN 0.400 nan 8.180 nan 0.000 0.545 196 I N -0.174 120.553 120.570 0.262 0.000 2.277 196 I HA -0.188 3.954 4.170 -0.047 0.000 0.243 196 I C 2.226 178.404 176.117 0.101 0.000 1.094 196 I CA 1.473 62.860 61.300 0.145 0.000 1.393 196 I CB -1.763 36.295 38.000 0.096 0.000 1.078 196 I HN -0.084 nan 8.210 nan 0.000 0.417 197 T N 1.736 116.349 114.554 0.098 0.000 2.699 197 T HA -0.235 4.086 4.350 -0.047 0.000 0.268 197 T C 1.756 176.527 174.700 0.119 0.000 1.036 197 T CA 1.665 63.812 62.100 0.077 0.000 1.147 197 T CB -0.543 68.359 68.868 0.055 0.000 0.862 197 T HN 0.246 nan 8.240 nan 0.000 0.446 198 F N 2.458 122.416 119.950 0.012 0.000 2.102 198 F HA 0.005 4.503 4.527 -0.048 0.000 0.298 198 F C 2.465 178.291 175.800 0.043 0.000 1.105 198 F CA 0.889 58.901 58.000 0.020 0.000 1.239 198 F CB -1.057 37.963 39.000 0.033 0.000 0.991 198 F HN 0.149 nan 8.300 nan 0.000 0.474 199 A N 0.008 122.711 122.820 -0.194 0.000 1.940 199 A HA -0.258 4.033 4.320 -0.047 0.000 0.219 199 A C 2.113 179.565 177.584 -0.220 0.000 1.176 199 A CA 1.979 53.834 52.037 -0.303 0.000 0.631 199 A CB -0.893 18.049 19.000 -0.096 0.000 0.814 199 A HN 0.664 nan 8.150 nan 0.000 0.446 200 Q N -1.402 118.333 119.800 -0.108 0.000 2.432 200 Q HA 0.026 4.338 4.340 -0.047 0.000 0.205 200 Q C 1.598 177.556 176.000 -0.070 0.000 0.945 200 Q CA 0.880 56.640 55.803 -0.071 0.000 0.924 200 Q CB 0.052 28.773 28.738 -0.027 0.000 1.016 200 Q HN 0.845 nan 8.270 nan 0.000 0.503 201 N N -0.005 118.645 118.700 -0.083 0.000 3.192 201 N HA 0.077 4.789 4.740 -0.047 0.000 0.177 201 N C -0.562 174.909 175.510 -0.064 0.000 1.460 201 N CA -0.142 52.882 53.050 -0.043 0.000 1.146 201 N CB 0.979 39.477 38.487 0.018 0.000 1.095 201 N HN -0.027 nan 8.380 nan 0.000 0.559 202 R N 0.643 121.009 120.500 -0.224 0.000 2.837 202 R HA 0.641 4.953 4.340 -0.047 0.000 0.271 202 R C -2.986 172.762 176.300 -0.920 0.000 0.993 202 R CA -1.541 54.047 56.100 -0.852 0.000 0.931 202 R CB 1.228 31.053 30.300 -0.791 0.000 1.206 202 R HN 0.073 nan 8.270 nan 0.000 0.474 203 P HA 0.240 nan 4.420 nan 0.000 0.275 203 P C -1.332 175.415 177.300 -0.922 0.000 1.227 203 P CA -0.139 62.443 63.100 -0.864 0.000 0.781 203 P CB 0.348 31.405 31.700 -1.071 0.000 0.906 204 F N -0.034 119.748 119.950 -0.279 0.000 2.629 204 F HA 0.377 4.875 4.527 -0.048 0.000 0.316 204 F C -0.068 175.638 175.800 -0.157 0.000 1.081 204 F CA -1.176 56.718 58.000 -0.176 0.000 0.954 204 F CB 1.319 40.258 39.000 -0.102 0.000 1.337 204 F HN -0.014 nan 8.300 nan 0.000 0.474 205 V N 4.124 124.103 119.914 0.108 0.000 2.555 205 V HA 0.457 4.548 4.120 -0.047 0.000 0.286 205 V C -0.543 175.599 176.094 0.080 0.000 1.044 205 V CA -0.234 62.067 62.300 0.002 0.000 1.026 205 V CB 0.347 32.073 31.823 -0.161 0.000 0.981 205 V HN 0.540 nan 8.190 nan 0.000 0.480 206 R N 5.514 126.053 120.500 0.065 0.000 2.637 206 R HA 0.634 4.946 4.340 -0.047 0.000 0.291 206 R C -1.151 175.235 176.300 0.145 0.000 0.963 206 R CA -0.780 55.379 56.100 0.099 0.000 0.901 206 R CB 1.659 31.993 30.300 0.056 0.000 1.160 206 R HN 0.683 nan 8.270 nan 0.000 0.457 207 L N 1.482 122.808 121.223 0.171 0.000 2.406 207 L HA 0.403 4.714 4.340 -0.047 0.000 0.272 207 L C -0.530 176.417 176.870 0.129 0.000 0.980 207 L CA -0.189 54.766 54.840 0.191 0.000 0.831 207 L CB 1.861 44.072 42.059 0.252 0.000 1.253 207 L HN 0.389 nan 8.230 nan 0.000 0.406 208 E N 4.315 124.587 120.200 0.120 0.000 1.964 208 E HA 0.230 4.551 4.350 -0.047 0.000 0.264 208 E C 1.117 177.800 176.600 0.139 0.000 1.120 208 E CA 0.330 56.793 56.400 0.105 0.000 1.061 208 E CB 0.930 30.677 29.700 0.078 0.000 1.190 208 E HN 0.937 nan 8.360 nan 0.000 0.459 209 G N 3.663 112.552 108.800 0.148 0.000 2.599 209 G HA2 -0.271 3.661 3.960 -0.047 0.000 0.219 209 G HA3 -0.271 3.661 3.960 -0.047 0.000 0.219 209 G C -0.827 174.214 174.900 0.235 0.000 1.193 209 G CA 0.570 45.783 45.100 0.189 0.000 0.778 209 G HN 0.388 nan 8.290 nan 0.000 0.589 210 P HA -0.060 nan 4.420 nan 0.000 0.216 210 P C 2.180 179.599 177.300 0.199 0.000 1.153 210 P CA 2.068 65.258 63.100 0.150 0.000 0.858 210 P CB -0.209 31.535 31.700 0.074 0.000 0.789 211 A N -0.754 122.165 122.820 0.166 0.000 1.902 211 A HA -0.148 4.144 4.320 -0.047 0.000 0.217 211 A C 2.315 180.050 177.584 0.252 0.000 1.181 211 A CA 1.851 53.983 52.037 0.158 0.000 0.623 211 A CB -1.631 17.426 19.000 0.095 0.000 0.818 211 A HN 0.042 nan 8.150 nan 0.000 0.443 212 V N -1.404 118.684 119.914 0.290 0.000 2.358 212 V HA -0.206 3.886 4.120 -0.047 0.000 0.246 212 V C 2.241 178.615 176.094 0.466 0.000 1.047 212 V CA 1.876 64.426 62.300 0.416 0.000 1.035 212 V CB -1.013 31.039 31.823 0.381 0.000 0.658 212 V HN 0.610 nan 8.190 nan 0.000 0.452 213 F N 0.795 120.891 119.950 0.244 0.000 2.065 213 F HA -0.255 4.244 4.527 -0.046 0.000 0.298 213 F C 2.778 178.691 175.800 0.188 0.000 1.112 213 F CA 2.022 60.133 58.000 0.186 0.000 1.212 213 F CB -0.134 38.949 39.000 0.137 0.000 0.975 213 F HN -0.082 nan 8.300 nan 0.000 0.476 214 R N -0.665 120.154 120.500 0.532 0.000 2.080 214 R HA -0.259 4.052 4.340 -0.047 0.000 0.236 214 R C 2.107 178.611 176.300 0.340 0.000 1.137 214 R CA 2.214 58.545 56.100 0.384 0.000 0.943 214 R CB -1.215 29.167 30.300 0.136 0.000 0.846 214 R HN 0.565 nan 8.270 nan 0.000 0.431 215 W N 1.058 122.424 121.300 0.110 0.000 2.333 215 W HA -0.246 4.385 4.660 -0.049 0.000 0.316 215 W C 2.124 178.666 176.519 0.038 0.000 1.215 215 W CA 2.195 59.584 57.345 0.074 0.000 1.278 215 W CB -0.620 28.889 29.460 0.081 0.000 1.154 215 W HN 0.151 nan 8.180 nan 0.000 0.486 216 A N 0.779 123.484 122.820 -0.192 0.000 1.877 216 A HA -0.055 4.236 4.320 -0.047 0.000 0.216 216 A C 2.143 179.403 177.584 -0.541 0.000 1.186 216 A CA 2.861 54.457 52.037 -0.735 0.000 0.620 216 A CB -1.621 16.895 19.000 -0.808 0.000 0.822 216 A HN 0.522 nan 8.150 nan 0.000 0.443 217 A N -1.717 120.953 122.820 -0.248 0.000 1.930 217 A HA 0.067 4.359 4.320 -0.047 0.000 0.217 217 A C 1.872 179.371 177.584 -0.140 0.000 1.175 217 A CA 1.469 53.400 52.037 -0.177 0.000 0.627 217 A CB -0.591 18.410 19.000 -0.000 0.000 0.815 217 A HN 0.462 nan 8.150 nan 0.000 0.443 218 F N -0.530 119.321 119.950 -0.165 0.000 2.473 218 F HA 0.117 4.615 4.527 -0.048 0.000 0.294 218 F C 2.107 177.790 175.800 -0.195 0.000 1.103 218 F CA 1.032 58.958 58.000 -0.124 0.000 1.442 218 F CB 0.391 39.369 39.000 -0.037 0.000 1.097 218 F HN 0.045 nan 8.300 nan 0.000 0.547 219 K N -1.215 119.081 120.400 -0.173 0.000 2.399 219 K HA 0.203 4.495 4.320 -0.047 0.000 0.196 219 K C 1.743 178.085 176.600 -0.430 0.000 1.117 219 K CA 0.357 56.463 56.287 -0.302 0.000 0.965 219 K CB -0.022 32.233 32.500 -0.407 0.000 0.983 219 K HN 0.166 nan 8.250 nan 0.000 0.531 220 M N 0.704 119.995 119.600 -0.515 0.000 2.394 220 M HA 0.020 4.471 4.480 -0.047 0.000 0.264 220 M C 2.043 178.169 176.300 -0.291 0.000 1.073 220 M CA 1.001 56.020 55.300 -0.469 0.000 1.111 220 M CB -1.317 30.965 32.600 -0.531 0.000 1.401 220 M HN 0.175 nan 8.290 nan 0.000 0.448 221 G N 0.454 109.099 108.800 -0.258 0.000 2.446 221 G HA2 -0.244 3.688 3.960 -0.047 0.000 0.217 221 G HA3 -0.244 3.688 3.960 -0.047 0.000 0.217 221 G C 1.398 176.191 174.900 -0.179 0.000 1.168 221 G CA 0.894 45.868 45.100 -0.210 0.000 0.771 221 G HN 0.365 nan 8.290 nan 0.000 0.551 222 D N -0.002 120.294 120.400 -0.174 0.000 2.149 222 D HA -0.092 4.519 4.640 -0.047 0.000 0.198 222 D C 2.782 179.000 176.300 -0.137 0.000 0.990 222 D CA 0.853 54.772 54.000 -0.135 0.000 0.839 222 D CB -0.015 40.715 40.800 -0.117 0.000 0.948 222 D HN 0.188 nan 8.370 nan 0.000 0.460 223 V N 0.812 120.602 119.914 -0.208 0.000 2.295 223 V HA -0.179 3.912 4.120 -0.047 0.000 0.246 223 V C 2.599 178.642 176.094 -0.086 0.000 1.049 223 V CA 1.969 64.154 62.300 -0.191 0.000 1.024 223 V CB -0.908 30.680 31.823 -0.390 0.000 0.648 223 V HN 0.220 nan 8.190 nan 0.000 0.447 224 G N -0.468 108.274 108.800 -0.096 0.000 2.440 224 G HA2 -0.258 3.674 3.960 -0.047 0.000 0.218 224 G HA3 -0.258 3.674 3.960 -0.047 0.000 0.218 224 G C 1.768 176.629 174.900 -0.066 0.000 1.154 224 G CA 0.761 45.824 45.100 -0.062 0.000 0.767 224 G HN 0.407 nan 8.290 nan 0.000 0.552 225 R N -0.200 120.249 120.500 -0.086 0.000 2.096 225 R HA 0.019 4.331 4.340 -0.047 0.000 0.235 225 R C 2.843 179.121 176.300 -0.037 0.000 1.127 225 R CA 1.099 57.158 56.100 -0.068 0.000 0.968 225 R CB -0.214 30.041 30.300 -0.075 0.000 0.861 225 R HN 0.268 nan 8.270 nan 0.000 0.440 226 R N -0.042 120.441 120.500 -0.028 0.000 2.081 226 R HA -0.094 4.217 4.340 -0.047 0.000 0.235 226 R C 2.310 178.618 176.300 0.013 0.000 1.131 226 R CA 1.492 57.592 56.100 0.000 0.000 0.960 226 R CB -0.316 29.994 30.300 0.017 0.000 0.856 226 R HN 0.204 nan 8.270 nan 0.000 0.436 227 A N 0.789 123.619 122.820 0.016 0.000 1.902 227 A HA -0.182 4.109 4.320 -0.047 0.000 0.217 227 A C 2.162 179.757 177.584 0.018 0.000 1.181 227 A CA 1.442 53.496 52.037 0.028 0.000 0.623 227 A CB -0.413 18.613 19.000 0.042 0.000 0.818 227 A HN 0.201 nan 8.150 nan 0.000 0.443 228 M N -0.783 118.819 119.600 0.002 0.000 2.132 228 M HA -0.140 4.311 4.480 -0.047 0.000 0.263 228 M C 2.055 178.353 176.300 -0.003 0.000 1.065 228 M CA 1.809 57.106 55.300 -0.004 0.000 1.122 228 M CB -0.524 32.060 32.600 -0.025 0.000 1.365 228 M HN 0.528 nan 8.290 nan 0.000 0.411 229 D N 0.691 121.088 120.400 -0.006 0.000 2.104 229 D HA -0.159 4.452 4.640 -0.047 0.000 0.194 229 D C 1.836 178.141 176.300 0.007 0.000 0.994 229 D CA 1.835 55.834 54.000 -0.002 0.000 0.830 229 D CB 0.163 40.962 40.800 -0.003 0.000 0.959 229 D HN 0.316 nan 8.370 nan 0.000 0.452 230 A N 0.658 123.486 122.820 0.013 0.000 1.972 230 A HA 0.053 4.344 4.320 -0.047 0.000 0.219 230 A C 2.268 179.864 177.584 0.019 0.000 1.169 230 A CA 1.921 53.969 52.037 0.019 0.000 0.635 230 A CB -0.500 18.516 19.000 0.026 0.000 0.810 230 A HN 0.337 nan 8.150 nan 0.000 0.446 231 A N -1.738 121.093 122.820 0.018 0.000 2.218 231 A HA 0.415 4.707 4.320 -0.047 0.000 0.209 231 A C 1.734 179.327 177.584 0.015 0.000 1.168 231 A CA 1.131 53.180 52.037 0.020 0.000 0.804 231 A CB -0.880 18.133 19.000 0.023 0.000 0.834 231 A HN 1.871 nan 8.150 nan 0.000 0.482 232 G N -0.635 108.170 108.800 0.009 0.000 2.198 232 G HA2 -0.074 3.857 3.960 -0.047 0.000 0.257 232 G HA3 -0.074 3.857 3.960 -0.047 0.000 0.257 232 G C 0.215 175.115 174.900 -0.000 0.000 1.042 232 G CA 0.653 45.756 45.100 0.005 0.000 0.791 232 G HN 1.795 nan 8.290 nan 0.000 0.502 233 V N -3.596 116.316 119.914 -0.002 0.000 2.815 233 V HA 0.899 4.991 4.120 -0.047 0.000 0.314 233 V C 0.346 176.430 176.094 -0.016 0.000 1.064 233 V CA -1.824 60.471 62.300 -0.008 0.000 0.952 233 V CB 1.656 33.477 31.823 -0.003 0.000 1.020 233 V HN 0.369 nan 8.190 nan 0.000 0.439 234 R N 2.858 123.345 120.500 -0.021 0.000 2.500 234 R HA 0.417 4.729 4.340 -0.047 0.000 0.277 234 R C -1.892 174.384 176.300 -0.039 0.000 1.026 234 R CA -1.656 54.426 56.100 -0.030 0.000 1.058 234 R CB 1.111 31.394 30.300 -0.028 0.000 1.078 234 R HN 0.494 nan 8.270 nan 0.000 0.509 235 P HA -0.237 nan 4.420 nan 0.000 0.217 235 P C 0.561 177.824 177.300 -0.062 0.000 1.151 235 P CA 1.476 64.533 63.100 -0.073 0.000 0.849 235 P CB 0.073 31.721 31.700 -0.087 0.000 0.787 236 D N -1.060 119.311 120.400 -0.049 0.000 2.363 236 D HA -0.122 4.490 4.640 -0.047 0.000 0.226 236 D C 1.277 177.559 176.300 -0.030 0.000 1.020 236 D CA 0.641 54.617 54.000 -0.040 0.000 0.892 236 D CB -0.429 40.349 40.800 -0.036 0.000 0.900 236 D HN 0.294 nan 8.370 nan 0.000 0.531 237 Q N -0.344 119.440 119.800 -0.028 0.000 2.352 237 Q HA 0.177 4.488 4.340 -0.047 0.000 0.212 237 Q C 0.374 176.367 176.000 -0.012 0.000 0.888 237 Q CA -0.318 55.473 55.803 -0.020 0.000 0.934 237 Q CB 1.139 29.866 28.738 -0.019 0.000 1.093 237 Q HN 0.248 nan 8.270 nan 0.000 0.523 238 I N 2.395 122.957 120.570 -0.014 0.000 2.533 238 I HA -0.074 4.068 4.170 -0.047 0.000 0.284 238 I C 0.599 176.722 176.117 0.011 0.000 1.109 238 I CA 0.641 61.942 61.300 0.002 0.000 1.412 238 I CB 0.667 38.661 38.000 -0.009 0.000 1.396 238 I HN 0.140 nan 8.210 nan 0.000 0.543 239 D N 5.129 125.544 120.400 0.025 0.000 2.277 239 D HA 0.066 4.678 4.640 -0.047 0.000 0.209 239 D C 0.280 176.607 176.300 0.046 0.000 0.970 239 D CA 1.009 55.025 54.000 0.026 0.000 0.874 239 D CB 0.882 41.695 40.800 0.022 0.000 0.982 239 D HN 0.220 nan 8.370 nan 0.000 0.504 240 V N 1.010 120.967 119.914 0.072 0.000 2.733 240 V HA 0.302 4.394 4.120 -0.047 0.000 0.306 240 V C -1.192 175.012 176.094 0.182 0.000 1.084 240 V CA -1.015 61.344 62.300 0.098 0.000 0.905 240 V CB 2.821 34.684 31.823 0.066 0.000 1.010 240 V HN -0.022 nan 8.190 nan 0.000 0.424 241 F N 5.095 125.046 119.950 0.001 0.000 2.402 241 F HA 0.703 5.203 4.527 -0.046 0.000 0.355 241 F C -0.430 175.376 175.800 0.011 0.000 1.123 241 F CA -0.671 57.331 58.000 0.004 0.000 1.021 241 F CB 1.525 40.519 39.000 -0.009 0.000 1.160 241 F HN 0.288 nan 8.300 nan 0.000 0.451 242 V N 7.611 127.395 119.914 -0.215 0.000 2.260 242 V HA 0.285 4.377 4.120 -0.047 0.000 0.263 242 V C -2.276 173.586 176.094 -0.386 0.000 1.036 242 V CA -1.518 60.605 62.300 -0.295 0.000 0.874 242 V CB 0.143 31.915 31.823 -0.086 0.000 1.116 242 V HN 0.560 nan 8.190 nan 0.000 0.454 243 P HA 0.168 nan 4.420 nan 0.000 0.276 243 P C -0.224 176.983 177.300 -0.153 0.000 1.244 243 P CA -0.283 62.603 63.100 -0.358 0.000 0.801 243 P CB 0.751 32.172 31.700 -0.466 0.000 1.006 244 H N 1.911 120.868 119.070 -0.188 0.000 3.064 244 H HA -0.048 4.479 4.556 -0.047 0.000 0.329 244 H C 0.306 175.473 175.328 -0.269 0.000 1.020 244 H CA 0.835 56.693 56.048 -0.317 0.000 1.402 244 H CB 0.177 29.565 29.762 -0.623 0.000 1.379 244 H HN 0.163 nan 8.280 nan 0.000 0.594 245 Q N 4.827 124.287 119.800 -0.566 0.000 3.181 245 Q HA 0.199 4.510 4.340 -0.047 0.000 0.293 245 Q C 0.768 176.384 176.000 -0.641 0.000 1.406 245 Q CA 0.431 55.962 55.803 -0.452 0.000 1.026 245 Q CB 0.366 28.979 28.738 -0.208 0.000 1.630 245 Q HN 0.770 nan 8.270 nan 0.000 0.553 246 A N 1.507 123.879 122.820 -0.746 0.000 1.903 246 A HA 0.017 4.309 4.320 -0.047 0.000 0.213 246 A C 0.889 178.380 177.584 -0.155 0.000 1.185 246 A CA 0.697 52.472 52.037 -0.438 0.000 0.628 246 A CB 0.457 19.344 19.000 -0.190 0.000 0.830 246 A HN 0.501 nan 8.150 nan 0.000 0.446 247 N N -1.434 117.199 118.700 -0.110 0.000 2.666 247 N HA 0.027 4.739 4.740 -0.047 0.000 0.260 247 N C 0.486 175.945 175.510 -0.086 0.000 1.077 247 N CA 0.628 53.641 53.050 -0.061 0.000 1.026 247 N CB 1.316 39.799 38.487 -0.006 0.000 1.653 247 N HN 0.096 nan 8.380 nan 0.000 0.533 248 S N 3.331 118.983 115.700 -0.080 0.000 2.382 248 S HA -0.119 4.323 4.470 -0.047 0.000 0.228 248 S C 1.493 176.047 174.600 -0.077 0.000 1.027 248 S CA 0.814 58.961 58.200 -0.090 0.000 0.991 248 S CB -0.068 63.063 63.200 -0.114 0.000 0.823 248 S HN 0.670 nan 8.310 nan 0.000 0.469 249 R N 0.566 121.037 120.500 -0.047 0.000 2.115 249 R HA 0.240 4.552 4.340 -0.047 0.000 0.226 249 R C 2.262 178.521 176.300 -0.069 0.000 1.100 249 R CA 1.268 57.376 56.100 0.012 0.000 0.980 249 R CB -0.507 29.886 30.300 0.156 0.000 0.875 249 R HN 0.463 nan 8.270 nan 0.000 0.445 250 I N 1.360 121.744 120.570 -0.309 0.000 2.179 250 I HA -0.281 3.861 4.170 -0.047 0.000 0.242 250 I C 1.570 177.556 176.117 -0.219 0.000 1.088 250 I CA 1.171 62.160 61.300 -0.520 0.000 1.357 250 I CB -0.296 37.340 38.000 -0.606 0.000 1.051 250 I HN 0.157 nan 8.210 nan 0.000 0.409 251 N N 0.671 119.306 118.700 -0.109 0.000 2.244 251 N HA -0.150 4.561 4.740 -0.047 0.000 0.183 251 N C 1.701 177.240 175.510 0.049 0.000 1.016 251 N CA 1.047 54.093 53.050 -0.006 0.000 0.866 251 N CB -0.222 38.233 38.487 -0.054 0.000 0.980 251 N HN 0.434 nan 8.380 nan 0.000 0.430 252 E N 0.704 120.900 120.200 -0.008 0.000 2.051 252 E HA -0.078 4.243 4.350 -0.047 0.000 0.192 252 E C 1.993 178.586 176.600 -0.013 0.000 0.991 252 E CA 0.678 57.078 56.400 -0.001 0.000 0.799 252 E CB -0.102 29.586 29.700 -0.021 0.000 0.748 252 E HN 0.256 nan 8.360 nan 0.000 0.449 253 L N 0.609 121.809 121.223 -0.040 0.000 2.046 253 L HA -0.217 4.095 4.340 -0.047 0.000 0.208 253 L C 2.441 179.256 176.870 -0.093 0.000 1.077 253 L CA 0.903 55.702 54.840 -0.069 0.000 0.747 253 L CB -0.344 41.668 42.059 -0.078 0.000 0.896 253 L HN 0.195 nan 8.230 nan 0.000 0.432 254 L N -1.081 120.100 121.223 -0.069 0.000 2.046 254 L HA -0.216 4.096 4.340 -0.047 0.000 0.208 254 L C 2.560 179.356 176.870 -0.124 0.000 1.077 254 L CA 0.930 55.729 54.840 -0.068 0.000 0.747 254 L CB -0.556 41.556 42.059 0.089 0.000 0.896 254 L HN 0.079 nan 8.230 nan 0.000 0.432 255 V N 0.079 119.986 119.914 -0.011 0.000 2.282 255 V HA -0.348 3.744 4.120 -0.047 0.000 0.249 255 V C 2.502 178.515 176.094 -0.135 0.000 1.057 255 V CA 2.029 64.277 62.300 -0.087 0.000 1.032 255 V CB -0.523 31.334 31.823 0.058 0.000 0.645 255 V HN 0.396 nan 8.190 nan 0.000 0.447 256 K N 0.247 120.590 120.400 -0.095 0.000 2.057 256 K HA -0.156 4.136 4.320 -0.047 0.000 0.207 256 K C 2.193 178.717 176.600 -0.126 0.000 1.049 256 K CA 1.510 57.738 56.287 -0.098 0.000 0.931 256 K CB -0.405 32.047 32.500 -0.079 0.000 0.714 256 K HN 0.425 nan 8.250 nan 0.000 0.440 257 N N 0.835 119.445 118.700 -0.150 0.000 2.223 257 N HA -0.141 4.570 4.740 -0.047 0.000 0.185 257 N C 1.371 176.774 175.510 -0.179 0.000 1.016 257 N CA 0.991 53.942 53.050 -0.165 0.000 0.863 257 N CB 0.088 38.462 38.487 -0.187 0.000 0.983 257 N HN 0.157 nan 8.380 nan 0.000 0.429 258 L N 0.794 121.880 121.223 -0.229 0.000 2.552 258 L HA 0.036 4.347 4.340 -0.047 0.000 0.227 258 L C 0.316 177.067 176.870 -0.199 0.000 1.146 258 L CA 0.286 54.970 54.840 -0.260 0.000 0.858 258 L CB -0.202 41.594 42.059 -0.438 0.000 0.969 258 L HN 0.183 nan 8.230 nan 0.000 0.451 259 Q N -0.098 119.606 119.800 -0.159 0.000 2.457 259 Q HA -0.204 4.107 4.340 -0.047 0.000 0.283 259 Q C -0.296 175.637 176.000 -0.113 0.000 1.234 259 Q CA 0.309 56.042 55.803 -0.117 0.000 0.877 259 Q CB -2.118 26.562 28.738 -0.097 0.000 1.250 259 Q HN 0.475 nan 8.270 nan 0.000 0.481 260 L N 0.192 121.334 121.223 -0.134 0.000 2.472 260 L HA 0.277 4.589 4.340 -0.047 0.000 0.260 260 L C 1.244 178.072 176.870 -0.069 0.000 1.209 260 L CA -0.545 54.229 54.840 -0.110 0.000 0.817 260 L CB 0.251 42.229 42.059 -0.135 0.000 1.106 260 L HN 0.173 nan 8.230 nan 0.000 0.479 261 R N 1.242 121.712 120.500 -0.050 0.000 2.638 261 R HA 0.005 4.317 4.340 -0.047 0.000 0.268 261 R C -1.708 174.575 176.300 -0.028 0.000 1.006 261 R CA -1.213 54.866 56.100 -0.034 0.000 1.088 261 R CB -0.170 30.116 30.300 -0.024 0.000 0.950 261 R HN 0.352 nan 8.270 nan 0.000 0.419 262 P HA -0.127 nan 4.420 nan 0.000 0.281 262 P C -0.644 176.649 177.300 -0.012 0.000 1.349 262 P CA 1.031 64.119 63.100 -0.020 0.000 0.742 262 P CB -0.218 31.471 31.700 -0.019 0.000 1.202 263 A N -3.002 119.821 122.820 0.004 0.000 2.435 263 A HA -0.128 4.164 4.320 -0.047 0.000 0.686 263 A C -0.113 177.493 177.584 0.037 0.000 0.138 263 A CA -0.296 51.752 52.037 0.019 0.000 0.024 263 A CB -1.351 17.657 19.000 0.013 0.000 3.974 263 A HN 0.006 nan 8.150 nan 0.000 0.548 264 V N 3.165 123.109 119.914 0.049 0.000 2.439 264 V HA 0.530 4.621 4.120 -0.047 0.000 0.282 264 V C 0.444 176.586 176.094 0.080 0.000 1.039 264 V CA -0.208 62.120 62.300 0.047 0.000 0.913 264 V CB 1.605 33.446 31.823 0.030 0.000 0.983 264 V HN 1.157 nan 8.190 nan 0.000 0.460 265 V N 4.213 124.164 119.914 0.062 0.000 2.409 265 V HA 0.603 4.695 4.120 -0.047 0.000 0.291 265 V C 0.548 176.625 176.094 -0.027 0.000 1.020 265 V CA -0.878 61.459 62.300 0.061 0.000 0.848 265 V CB 1.550 33.437 31.823 0.106 0.000 0.990 265 V HN 1.000 nan 8.190 nan 0.000 0.430 266 A N 3.599 126.364 122.820 -0.092 0.000 2.546 266 A HA 0.279 4.571 4.320 -0.047 0.000 0.243 266 A C 0.610 178.129 177.584 -0.109 0.000 1.063 266 A CA 0.416 52.389 52.037 -0.106 0.000 0.757 266 A CB -0.337 18.577 19.000 -0.143 0.000 0.991 266 A HN 0.897 nan 8.150 nan 0.000 0.503 267 N N 0.965 119.613 118.700 -0.088 0.000 2.536 267 N HA 0.084 4.796 4.740 -0.047 0.000 0.286 267 N C 0.342 175.793 175.510 -0.098 0.000 1.577 267 N CA -0.014 52.984 53.050 -0.087 0.000 0.883 267 N CB 0.461 38.907 38.487 -0.069 0.000 1.390 267 N HN 0.660 nan 8.380 nan 0.000 0.491 268 D N 0.111 120.461 120.400 -0.083 0.000 2.263 268 D HA -0.067 4.545 4.640 -0.047 0.000 0.208 268 D C 1.771 178.076 176.300 0.007 0.000 0.971 268 D CA 0.642 54.612 54.000 -0.050 0.000 0.867 268 D CB 0.039 40.848 40.800 0.016 0.000 0.929 268 D HN 0.511 nan 8.370 nan 0.000 0.492 269 I N 0.396 120.953 120.570 -0.020 0.000 2.381 269 I HA -0.291 3.850 4.170 -0.047 0.000 0.255 269 I C 2.086 178.230 176.117 0.046 0.000 1.140 269 I CA 1.329 62.632 61.300 0.005 0.000 1.404 269 I CB -0.106 37.866 38.000 -0.047 0.000 1.075 269 I HN 0.163 nan 8.210 nan 0.000 0.433 270 E N 0.271 120.477 120.200 0.011 0.000 2.118 270 E HA -0.303 4.019 4.350 -0.047 0.000 0.195 270 E C 1.424 178.084 176.600 0.099 0.000 0.992 270 E CA 1.827 58.258 56.400 0.050 0.000 0.804 270 E CB -0.090 29.612 29.700 0.003 0.000 0.741 270 E HN 0.838 nan 8.360 nan 0.000 0.458 271 H N -3.842 115.236 119.070 0.014 0.000 2.785 271 H HA 0.348 4.877 4.556 -0.046 0.000 0.268 271 H C 0.656 175.986 175.328 0.003 0.000 1.153 271 H CA 0.058 56.105 56.048 -0.001 0.000 1.111 271 H CB 0.877 30.629 29.762 -0.017 0.000 1.633 271 H HN -0.075 nan 8.280 nan 0.000 0.576 272 T N -0.471 114.236 114.554 0.254 0.000 2.964 272 T HA 0.329 4.651 4.350 -0.047 0.000 0.250 272 T C 1.226 175.997 174.700 0.119 0.000 0.982 272 T CA 0.489 62.673 62.100 0.141 0.000 0.959 272 T CB 0.834 69.792 68.868 0.149 0.000 1.141 272 T HN 0.733 nan 8.240 nan 0.000 0.494 273 G N 2.586 111.451 108.800 0.109 0.000 2.641 273 G HA2 -0.251 3.680 3.960 -0.047 0.000 0.254 273 G HA3 -0.251 3.680 3.960 -0.047 0.000 0.254 273 G C -0.332 174.606 174.900 0.063 0.000 1.315 273 G CA -0.183 44.971 45.100 0.090 0.000 0.907 273 G HN 0.524 nan 8.290 nan 0.000 0.572 274 N N 1.055 119.791 118.700 0.061 0.000 2.437 274 N HA 0.422 5.133 4.740 -0.047 0.000 0.243 274 N C 1.180 176.847 175.510 0.261 0.000 1.041 274 N CA 0.566 53.668 53.050 0.086 0.000 0.940 274 N CB 0.579 39.057 38.487 -0.016 0.000 1.133 274 N HN 0.974 nan 8.380 nan 0.000 0.506 275 T N 0.314 115.004 114.554 0.227 0.000 3.243 275 T HA 0.167 4.489 4.350 -0.047 0.000 0.264 275 T C 1.006 175.831 174.700 0.209 0.000 1.000 275 T CA 0.009 62.237 62.100 0.213 0.000 0.901 275 T CB -0.249 68.699 68.868 0.134 0.000 1.083 275 T HN 0.412 nan 8.240 nan 0.000 0.559 276 S N 1.907 117.800 115.700 0.323 0.000 4.150 276 S HA -0.408 4.033 4.470 -0.047 0.000 0.541 276 S C 2.020 176.626 174.600 0.009 0.000 1.860 276 S CA 2.179 60.472 58.200 0.154 0.000 4.226 276 S CB -1.673 61.585 63.200 0.096 0.000 0.445 276 S HN 1.408 nan 8.310 nan 0.000 0.470 277 A N 0.958 123.786 122.820 0.014 0.000 2.019 277 A HA 0.332 4.624 4.320 -0.047 0.000 0.219 277 A C 2.412 180.015 177.584 0.032 0.000 1.164 277 A CA 2.394 54.450 52.037 0.031 0.000 0.644 277 A CB -1.109 17.924 19.000 0.056 0.000 0.805 277 A HN 1.598 nan 8.150 nan 0.000 0.449 278 A N -1.142 121.693 122.820 0.025 0.000 2.169 278 A HA 0.152 4.444 4.320 -0.047 0.000 0.212 278 A C 2.200 179.748 177.584 -0.059 0.000 1.153 278 A CA 1.356 53.384 52.037 -0.014 0.000 0.756 278 A CB -0.574 18.442 19.000 0.026 0.000 0.813 278 A HN 0.469 nan 8.150 nan 0.000 0.471 279 S N 0.066 115.767 115.700 0.002 0.000 2.348 279 S HA -0.133 4.309 4.470 -0.047 0.000 0.221 279 S C 1.888 176.444 174.600 -0.073 0.000 1.033 279 S CA 1.533 59.753 58.200 0.035 0.000 1.010 279 S CB -0.409 62.939 63.200 0.246 0.000 0.891 279 S HN 0.538 nan 8.310 nan 0.000 0.442 280 I N 2.700 123.181 120.570 -0.147 0.000 2.142 280 I HA -0.111 4.031 4.170 -0.047 0.000 0.240 280 I C -0.720 175.167 176.117 -0.384 0.000 1.078 280 I CA 1.281 62.436 61.300 -0.242 0.000 1.343 280 I CB -1.233 36.662 38.000 -0.175 0.000 1.046 280 I HN 0.347 nan 8.210 nan 0.000 0.405 281 P HA -0.145 nan 4.420 nan 0.000 0.218 281 P C 1.989 179.159 177.300 -0.216 0.000 1.149 281 P CA 1.491 64.285 63.100 -0.510 0.000 0.817 281 P CB -0.021 31.288 31.700 -0.653 0.000 0.785 282 L N -0.468 120.657 121.223 -0.164 0.000 2.056 282 L HA -0.129 4.183 4.340 -0.047 0.000 0.207 282 L C 2.754 179.596 176.870 -0.047 0.000 1.078 282 L CA 1.610 56.408 54.840 -0.070 0.000 0.749 282 L CB -1.103 40.935 42.059 -0.035 0.000 0.901 282 L HN -0.050 nan 8.230 nan 0.000 0.433 283 A N -0.375 122.403 122.820 -0.070 0.000 1.930 283 A HA -0.218 4.074 4.320 -0.047 0.000 0.217 283 A C 2.276 179.829 177.584 -0.052 0.000 1.175 283 A CA 1.591 53.594 52.037 -0.057 0.000 0.627 283 A CB -0.425 18.523 19.000 -0.087 0.000 0.815 283 A HN 0.331 nan 8.150 nan 0.000 0.443 284 M N -0.492 119.066 119.600 -0.069 0.000 2.086 284 M HA -0.148 4.304 4.480 -0.047 0.000 0.261 284 M C 2.543 178.833 176.300 -0.017 0.000 1.067 284 M CA 1.520 56.797 55.300 -0.038 0.000 1.116 284 M CB -0.424 32.153 32.600 -0.038 0.000 1.348 284 M HN 0.463 nan 8.290 nan 0.000 0.407 285 A N -0.058 122.749 122.820 -0.021 0.000 1.902 285 A HA -0.215 4.076 4.320 -0.047 0.000 0.217 285 A C 1.940 179.531 177.584 0.011 0.000 1.181 285 A CA 2.120 54.156 52.037 -0.001 0.000 0.623 285 A CB -0.678 18.321 19.000 -0.002 0.000 0.818 285 A HN 0.463 nan 8.150 nan 0.000 0.443 286 E N 0.324 120.533 120.200 0.015 0.000 2.051 286 E HA -0.144 4.178 4.350 -0.047 0.000 0.192 286 E C 1.831 178.438 176.600 0.012 0.000 0.991 286 E CA 1.413 57.833 56.400 0.032 0.000 0.799 286 E CB -0.458 29.272 29.700 0.049 0.000 0.748 286 E HN 0.585 nan 8.360 nan 0.000 0.449 287 L N -0.048 121.174 121.223 -0.001 0.000 2.079 287 L HA -0.182 4.129 4.340 -0.047 0.000 0.210 287 L C 2.532 179.406 176.870 0.006 0.000 1.081 287 L CA 0.958 55.797 54.840 -0.002 0.000 0.752 287 L CB -0.408 41.648 42.059 -0.005 0.000 0.896 287 L HN 0.227 nan 8.230 nan 0.000 0.433 288 L N -1.144 120.085 121.223 0.010 0.000 2.109 288 L HA -0.155 4.156 4.340 -0.047 0.000 0.207 288 L C 2.596 179.475 176.870 0.015 0.000 1.086 288 L CA 1.154 56.003 54.840 0.014 0.000 0.760 288 L CB -0.688 41.381 42.059 0.018 0.000 0.910 288 L HN 0.217 nan 8.230 nan 0.000 0.437 289 T N -1.080 113.484 114.554 0.017 0.000 2.708 289 T HA -0.189 4.133 4.350 -0.047 0.000 0.266 289 T C 1.905 176.614 174.700 0.015 0.000 1.037 289 T CA 2.064 64.176 62.100 0.019 0.000 1.146 289 T CB -0.325 68.560 68.868 0.028 0.000 0.865 289 T HN 0.547 nan 8.240 nan 0.000 0.435 290 T N -1.179 113.382 114.554 0.012 0.000 3.055 290 T HA 0.284 4.606 4.350 -0.047 0.000 0.265 290 T C 1.858 176.561 174.700 0.005 0.000 1.111 290 T CA 1.163 63.266 62.100 0.005 0.000 1.118 290 T CB -0.302 68.564 68.868 -0.004 0.000 0.909 290 T HN 0.578 nan 8.240 nan 0.000 0.501 291 G N 0.607 109.411 108.800 0.007 0.000 2.176 291 G HA2 -0.187 3.744 3.960 -0.047 0.000 0.253 291 G HA3 -0.187 3.744 3.960 -0.047 0.000 0.253 291 G C 1.178 176.082 174.900 0.007 0.000 0.979 291 G CA 0.357 45.462 45.100 0.008 0.000 0.641 291 G HN 1.072 nan 8.290 nan 0.000 0.530 292 A N -0.241 122.581 122.820 0.004 0.000 1.940 292 A HA 0.533 4.825 4.320 -0.047 0.000 0.219 292 A C 1.720 179.310 177.584 0.010 0.000 1.176 292 A CA 2.343 54.382 52.037 0.004 0.000 0.631 292 A CB -0.267 18.733 19.000 -0.000 0.000 0.814 292 A HN 2.170 nan 8.150 nan 0.000 0.446 293 A N -0.230 122.596 122.820 0.012 0.000 2.325 293 A HA 0.638 4.930 4.320 -0.047 0.000 0.333 293 A C -0.333 177.261 177.584 0.017 0.000 1.155 293 A CA -0.770 51.277 52.037 0.017 0.000 0.814 293 A CB 0.855 19.866 19.000 0.020 0.000 1.206 293 A HN 0.185 nan 8.150 nan 0.000 0.482 294 K N 1.447 121.858 120.400 0.019 0.000 2.259 294 K HA 0.501 4.792 4.320 -0.047 0.000 0.249 294 K C -2.988 173.626 176.600 0.023 0.000 0.942 294 K CA -2.261 54.037 56.287 0.018 0.000 0.816 294 K CB 1.236 33.745 32.500 0.015 0.000 1.155 294 K HN 0.310 nan 8.250 nan 0.000 0.428 295 P HA -0.060 nan 4.420 nan 0.000 0.261 295 P C 0.765 178.084 177.300 0.032 0.000 1.173 295 P CA 1.211 64.330 63.100 0.031 0.000 0.760 295 P CB 0.284 32.002 31.700 0.030 0.000 0.783 296 G N 2.066 110.889 108.800 0.038 0.000 2.241 296 G HA2 -0.213 3.719 3.960 -0.047 0.000 0.244 296 G HA3 -0.213 3.719 3.960 -0.047 0.000 0.244 296 G C 0.075 174.993 174.900 0.030 0.000 0.998 296 G CA -0.224 44.898 45.100 0.038 0.000 0.621 296 G HN 0.504 nan 8.290 nan 0.000 0.519 297 D N 0.388 120.805 120.400 0.028 0.000 2.472 297 D HA 0.326 4.938 4.640 -0.047 0.000 0.237 297 D C 0.659 176.979 176.300 0.033 0.000 1.141 297 D CA -0.131 53.884 54.000 0.026 0.000 0.875 297 D CB 0.829 41.646 40.800 0.027 0.000 1.192 297 D HN 0.226 nan 8.370 nan 0.000 0.450 298 L N 2.039 123.279 121.223 0.028 0.000 2.361 298 L HA 0.384 4.696 4.340 -0.047 0.000 0.278 298 L C -0.259 176.640 176.870 0.050 0.000 1.113 298 L CA -0.005 54.855 54.840 0.034 0.000 0.849 298 L CB 0.180 42.251 42.059 0.020 0.000 1.155 298 L HN 0.403 nan 8.230 nan 0.000 0.452 299 A N 5.252 128.111 122.820 0.065 0.000 2.371 299 A HA 0.676 4.967 4.320 -0.047 0.000 0.311 299 A C -1.432 176.218 177.584 0.112 0.000 1.068 299 A CA -0.640 51.451 52.037 0.091 0.000 0.744 299 A CB 1.304 20.356 19.000 0.086 0.000 1.239 299 A HN 0.618 nan 8.150 nan 0.000 0.435 300 L N 3.192 124.514 121.223 0.165 0.000 2.272 300 L HA 0.628 4.940 4.340 -0.047 0.000 0.289 300 L C -1.047 175.975 176.870 0.253 0.000 1.032 300 L CA -0.163 54.797 54.840 0.200 0.000 0.810 300 L CB 0.626 42.803 42.059 0.197 0.000 1.205 300 L HN 0.583 nan 8.230 nan 0.000 0.422 301 L N 6.763 128.098 121.223 0.187 0.000 2.307 301 L HA 0.557 4.869 4.340 -0.047 0.000 0.284 301 L C -0.622 176.360 176.870 0.187 0.000 1.023 301 L CA -0.497 54.443 54.840 0.167 0.000 0.810 301 L CB 1.427 43.590 42.059 0.174 0.000 1.231 301 L HN 0.548 nan 8.230 nan 0.000 0.423 302 I N 2.497 123.181 120.570 0.191 0.000 2.476 302 I HA 0.357 4.499 4.170 -0.047 0.000 0.281 302 I C 0.312 176.577 176.117 0.247 0.000 1.040 302 I CA -0.340 61.099 61.300 0.232 0.000 1.094 302 I CB 1.928 40.106 38.000 0.296 0.000 1.219 302 I HN 0.653 nan 8.210 nan 0.000 0.450 303 G N 5.857 114.781 108.800 0.208 0.000 2.332 303 G HA2 0.595 4.526 3.960 -0.047 0.000 0.310 303 G HA3 0.595 4.526 3.960 -0.047 0.000 0.310 303 G C -1.281 173.780 174.900 0.268 0.000 1.123 303 G CA -0.250 44.932 45.100 0.138 0.000 0.873 303 G HN 0.613 nan 8.290 nan 0.000 0.460 304 Y N 0.447 120.864 120.300 0.195 0.000 2.401 304 Y HA 0.793 5.317 4.550 -0.045 0.000 0.330 304 Y C 0.208 176.349 175.900 0.402 0.000 1.071 304 Y CA -0.889 57.421 58.100 0.350 0.000 1.049 304 Y CB 1.512 40.066 38.460 0.157 0.000 1.239 304 Y HN 0.960 nan 8.280 nan 0.000 0.437 305 G N 0.912 110.035 108.800 0.538 0.000 2.474 305 G HA2 0.564 4.496 3.960 -0.047 0.000 0.234 305 G HA3 0.564 4.496 3.960 -0.047 0.000 0.234 305 G C -1.170 173.843 174.900 0.190 0.000 1.204 305 G CA -0.512 44.768 45.100 0.300 0.000 0.939 305 G HN 1.100 nan 8.290 nan 0.000 0.491 306 A N -0.969 121.917 122.820 0.110 0.000 2.520 306 A HA 0.531 4.823 4.320 -0.047 0.000 0.235 306 A C 1.658 179.253 177.584 0.019 0.000 1.065 306 A CA 1.966 54.032 52.037 0.049 0.000 0.764 306 A CB -0.373 18.647 19.000 0.034 0.000 1.002 306 A HN 2.812 nan 8.150 nan 0.000 0.502 307 G N 0.039 108.823 108.800 -0.027 0.000 2.234 307 G HA2 -0.147 3.785 3.960 -0.047 0.000 0.235 307 G HA3 -0.147 3.785 3.960 -0.047 0.000 0.235 307 G C 0.364 175.205 174.900 -0.098 0.000 0.997 307 G CA -0.244 44.832 45.100 -0.040 0.000 0.623 307 G HN 1.773 nan 8.290 nan 0.000 0.514 308 L N 0.298 121.414 121.223 -0.178 0.000 3.339 308 L HA -0.156 4.155 4.340 -0.047 0.000 0.610 308 L C -0.060 176.788 176.870 -0.036 0.000 1.015 308 L CA 1.189 55.808 54.840 -0.367 0.000 1.223 308 L CB -1.855 39.742 42.059 -0.771 0.000 1.327 308 L HN 0.518 nan 8.230 nan 0.000 0.716 309 S N 2.220 118.021 115.700 0.169 0.000 2.526 309 S HA 0.871 5.312 4.470 -0.047 0.000 0.293 309 S C -0.771 174.130 174.600 0.502 0.000 1.092 309 S CA -0.754 57.609 58.200 0.272 0.000 0.980 309 S CB 2.463 65.810 63.200 0.245 0.000 1.048 309 S HN 0.461 nan 8.310 nan 0.000 0.483 310 Y N -0.872 119.648 120.300 0.367 0.000 2.553 310 Y HA 0.909 5.431 4.550 -0.047 0.000 0.347 310 Y C -0.920 174.966 175.900 -0.022 0.000 1.019 310 Y CA -1.503 56.746 58.100 0.249 0.000 1.032 310 Y CB 1.055 39.677 38.460 0.271 0.000 1.284 310 Y HN 0.808 nan 8.280 nan 0.000 0.466 311 A N 1.744 124.608 122.820 0.073 0.000 2.488 311 A HA 0.944 5.235 4.320 -0.047 0.000 0.295 311 A C -1.574 176.023 177.584 0.023 0.000 1.045 311 A CA -0.138 51.782 52.037 -0.196 0.000 0.703 311 A CB 0.978 19.551 19.000 -0.711 0.000 1.271 311 A HN 1.847 nan 8.150 nan 0.000 0.400 312 A N 2.104 124.953 122.820 0.049 0.000 2.539 312 A HA 0.954 5.245 4.320 -0.047 0.000 0.296 312 A C -1.028 176.588 177.584 0.054 0.000 1.073 312 A CA -0.478 51.611 52.037 0.086 0.000 0.700 312 A CB 1.701 20.773 19.000 0.121 0.000 1.296 312 A HN 1.659 nan 8.150 nan 0.000 0.405 313 Q N 0.320 120.161 119.800 0.068 0.000 2.647 313 Q HA 0.520 4.831 4.340 -0.047 0.000 0.283 313 Q C -1.953 174.090 176.000 0.071 0.000 0.943 313 Q CA -0.740 55.096 55.803 0.054 0.000 0.813 313 Q CB 1.125 29.881 28.738 0.029 0.000 1.477 313 Q HN 0.592 nan 8.270 nan 0.000 0.393 314 V N 1.470 121.418 119.914 0.058 0.000 2.509 314 V HA 0.618 4.709 4.120 -0.047 0.000 0.284 314 V C 0.473 176.602 176.094 0.060 0.000 1.047 314 V CA -0.299 62.038 62.300 0.062 0.000 0.952 314 V CB 1.116 32.966 31.823 0.045 0.000 0.988 314 V HN 0.649 nan 8.190 nan 0.000 0.469 315 V N 3.355 123.311 119.914 0.070 0.000 3.141 315 V HA 0.724 4.816 4.120 -0.047 0.000 0.312 315 V C -0.093 176.040 176.094 0.065 0.000 1.157 315 V CA -0.965 61.375 62.300 0.068 0.000 1.041 315 V CB 2.240 34.113 31.823 0.083 0.000 1.071 315 V HN 0.734 nan 8.190 nan 0.000 0.441 316 R N 0.188 120.726 120.500 0.063 0.000 2.138 316 R HA 0.590 4.902 4.340 -0.047 0.000 0.129 316 R C -0.300 176.038 176.300 0.063 0.000 1.410 316 R CA -0.797 55.338 56.100 0.059 0.000 1.523 316 R CB 0.370 30.707 30.300 0.061 0.000 1.468 316 R HN 0.709 nan 8.270 nan 0.000 0.550 317 K N 0.000 120.423 120.400 0.038 0.000 2.780 317 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 317 K CA 0.000 56.306 56.287 0.032 0.000 0.838 317 K CB 0.000 32.518 32.500 0.030 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543