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 2qx1_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL 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 0.000 176.300 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 -9 T N 0.093 114.646 114.554 -0.001 0.000 1.654 -9 T HA -0.080 4.270 4.350 -0.000 0.000 0.631 -9 T C -0.534 174.166 174.700 -0.001 0.000 0.940 -9 T CA 0.863 62.963 62.100 -0.001 0.000 3.353 -9 T CB -1.023 67.844 68.868 -0.001 0.000 1.933 -9 T HN 0.799 nan 8.240 nan 0.000 0.395 -8 E N 2.363 122.563 120.200 -0.001 0.000 2.301 -8 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 -8 E C 0.637 177.236 176.600 -0.001 0.000 1.030 -8 E CA -1.155 55.244 56.400 -0.000 0.000 0.852 -8 E CB 0.762 30.462 29.700 -0.000 0.000 1.060 -8 E HN 0.729 nan 8.360 nan 0.000 0.401 -7 I N 3.267 123.836 120.570 -0.001 0.000 2.452 -7 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 -7 I C 0.358 176.475 176.117 -0.000 0.000 1.079 -7 I CA -0.339 60.960 61.300 -0.001 0.000 1.387 -7 I CB 0.782 38.782 38.000 -0.002 0.000 1.404 -7 I HN 0.529 nan 8.210 nan 0.000 0.522 -6 A N 5.651 128.470 122.820 -0.000 0.000 2.371 -6 A HA 0.509 4.829 4.320 -0.000 0.000 0.257 -6 A C 0.175 177.759 177.584 0.000 0.000 1.089 -6 A CA -0.193 51.844 52.037 0.000 0.000 0.794 -6 A CB 0.201 19.201 19.000 0.000 0.000 1.029 -6 A HN 0.708 nan 8.150 nan 0.000 0.488 -5 T N 1.079 115.634 114.554 0.001 0.000 2.895 -5 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 -5 T C 0.235 174.936 174.700 0.002 0.000 1.014 -5 T CA -0.323 61.778 62.100 0.001 0.000 1.037 -5 T CB 1.531 70.401 68.868 0.002 0.000 1.006 -5 T HN 0.740 nan 8.240 nan 0.000 0.468 -4 T N 0.790 115.346 114.554 0.002 0.000 2.952 -4 T HA 0.674 5.023 4.350 -0.000 0.000 0.286 -4 T C -0.560 174.142 174.700 0.003 0.000 1.024 -4 T CA -0.427 61.674 62.100 0.002 0.000 1.029 -4 T CB 1.019 69.888 68.868 0.003 0.000 1.094 -4 T HN 0.540 nan 8.240 nan 0.000 0.515 -3 S N -0.192 115.509 115.700 0.002 0.000 2.564 -3 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 -3 S C -0.334 174.266 174.600 0.000 0.000 1.124 -3 S CA -0.508 57.693 58.200 0.002 0.000 0.869 -3 S CB 1.797 64.998 63.200 0.001 0.000 1.105 -3 S HN 1.101 nan 8.310 nan 0.000 0.472 -2 G N 0.363 109.163 108.800 0.000 0.000 2.949 -2 G HA2 0.753 4.713 3.960 -0.000 0.000 0.285 -2 G HA3 0.753 4.713 3.960 -0.000 0.000 0.285 -2 G C -0.145 174.752 174.900 -0.005 0.000 1.395 -2 G CA -0.120 44.979 45.100 -0.002 0.000 0.901 -2 G HN 1.028 nan 8.290 nan 0.000 0.519 2 S N 1.468 117.164 115.700 -0.007 0.000 2.561 2 S HA 0.682 5.152 4.470 -0.000 0.000 0.303 2 S C -0.226 174.373 174.600 -0.001 0.000 1.110 2 S CA -0.334 57.868 58.200 0.004 0.000 1.034 2 S CB 2.221 65.426 63.200 0.009 0.000 1.010 2 S HN 0.289 nan 8.310 nan 0.000 0.482 3 V N -0.192 119.729 119.914 0.011 0.000 3.074 3 V HA 1.087 5.206 4.120 -0.000 0.000 0.314 3 V C 0.310 176.417 176.094 0.021 0.000 1.117 3 V CA -0.274 62.032 62.300 0.009 0.000 1.014 3 V CB 1.231 33.056 31.823 0.004 0.000 1.057 3 V HN 1.376 nan 8.190 nan 0.000 0.438 4 G N 0.203 109.016 108.800 0.022 0.000 2.550 4 G HA2 0.521 4.480 3.960 -0.000 0.000 0.293 4 G HA3 0.521 4.480 3.960 -0.000 0.000 0.293 4 G C -1.449 173.471 174.900 0.034 0.000 1.402 4 G CA -1.150 43.971 45.100 0.034 0.000 0.784 4 G HN 0.909 nan 8.290 nan 0.000 0.482 5 L N 2.332 123.583 121.223 0.047 0.000 2.448 5 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 5 L C 1.714 178.612 176.870 0.047 0.000 1.201 5 L CA -0.359 54.514 54.840 0.054 0.000 1.036 5 L CB 0.001 42.105 42.059 0.076 0.000 1.325 5 L HN 0.441 nan 8.230 nan 0.000 0.441 6 L N 1.070 122.315 121.223 0.037 0.000 2.079 6 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 6 L C 1.249 178.139 176.870 0.034 0.000 1.081 6 L CA 1.212 56.071 54.840 0.031 0.000 0.752 6 L CB -0.511 41.561 42.059 0.022 0.000 0.896 6 L HN 0.799 nan 8.230 nan 0.000 0.433 7 S N -2.345 113.378 115.700 0.038 0.000 2.672 7 S HA 0.596 5.065 4.470 -0.000 0.000 0.271 7 S C -1.116 173.513 174.600 0.048 0.000 1.171 7 S CA -0.791 57.432 58.200 0.038 0.000 0.817 7 S CB 2.347 65.565 63.200 0.030 0.000 1.150 7 S HN -0.153 nan 8.310 nan 0.000 0.478 8 V N 0.374 120.313 119.914 0.042 0.000 2.686 8 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 8 V C -0.094 176.021 176.094 0.034 0.000 1.065 8 V CA 0.443 62.769 62.300 0.044 0.000 0.894 8 V CB 1.389 33.232 31.823 0.034 0.000 1.004 8 V HN 1.556 nan 8.190 nan 0.000 0.424 9 G N 4.493 113.316 108.800 0.039 0.000 2.513 9 G HA2 0.844 4.803 3.960 -0.000 0.000 0.317 9 G HA3 0.844 4.803 3.960 -0.000 0.000 0.317 9 G C -0.858 174.071 174.900 0.048 0.000 1.277 9 G CA -0.147 44.977 45.100 0.040 0.000 0.955 9 G HN 1.441 nan 8.290 nan 0.000 0.484 10 A N 1.403 124.258 122.820 0.058 0.000 2.371 10 A HA 0.723 5.043 4.320 -0.000 0.000 0.311 10 A C -1.889 175.777 177.584 0.137 0.000 1.068 10 A CA -0.684 51.392 52.037 0.066 0.000 0.744 10 A CB 1.698 20.711 19.000 0.021 0.000 1.239 10 A HN 1.016 nan 8.150 nan 0.000 0.435 11 Y N 1.966 122.268 120.300 0.003 0.000 2.338 11 Y HA 0.673 5.223 4.550 -0.000 0.000 0.333 11 Y C -0.299 175.612 175.900 0.018 0.000 0.968 11 Y CA -0.741 57.365 58.100 0.011 0.000 1.123 11 Y CB 1.390 39.858 38.460 0.013 0.000 1.165 11 Y HN 0.719 nan 8.280 nan 0.000 0.452 12 R N 6.772 126.915 120.500 -0.594 0.000 2.534 12 R HA 0.494 4.834 4.340 -0.000 0.000 0.301 12 R C -2.745 173.091 176.300 -0.774 0.000 0.961 12 R CA -1.960 53.816 56.100 -0.540 0.000 0.871 12 R CB 1.599 31.767 30.300 -0.220 0.000 1.170 12 R HN 0.471 nan 8.270 nan 0.000 0.446 13 P HA 0.005 nan 4.420 nan 0.000 0.271 13 P C -0.076 177.154 177.300 -0.116 0.000 1.218 13 P CA -0.311 62.603 63.100 -0.310 0.000 0.780 13 P CB 0.754 32.403 31.700 -0.085 0.000 0.901 14 E N 2.001 122.187 120.200 -0.024 0.000 2.110 14 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 14 E C 0.805 177.406 176.600 0.002 0.000 0.988 14 E CA 0.684 57.082 56.400 -0.002 0.000 0.804 14 E CB -0.402 29.317 29.700 0.031 0.000 0.745 14 E HN 0.229 nan 8.360 nan 0.000 0.458 15 R N 1.874 122.389 120.500 0.026 0.000 2.413 15 R HA 0.109 4.448 4.340 -0.000 0.000 0.333 15 R C -1.059 175.246 176.300 0.009 0.000 1.074 15 R CA -0.125 55.993 56.100 0.030 0.000 0.982 15 R CB 0.249 30.590 30.300 0.069 0.000 0.981 15 R HN 0.001 nan 8.270 nan 0.000 0.452 16 V N 5.996 125.897 119.914 -0.022 0.000 2.555 16 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 16 V C -0.098 175.940 176.094 -0.095 0.000 1.044 16 V CA -0.240 62.030 62.300 -0.050 0.000 1.026 16 V CB 1.494 33.290 31.823 -0.046 0.000 0.981 16 V HN 0.519 nan 8.190 nan 0.000 0.480 17 V N 5.320 125.129 119.914 -0.175 0.000 2.378 17 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 17 V C 0.493 176.476 176.094 -0.184 0.000 1.016 17 V CA -0.526 61.615 62.300 -0.264 0.000 0.840 17 V CB 1.865 33.306 31.823 -0.637 0.000 0.994 17 V HN 1.046 nan 8.190 nan 0.000 0.431 18 T N 1.276 115.760 114.554 -0.117 0.000 2.816 18 T HA 0.190 4.539 4.350 -0.000 0.000 0.282 18 T C 1.125 175.789 174.700 -0.059 0.000 0.993 18 T CA -0.431 61.628 62.100 -0.069 0.000 0.994 18 T CB 0.779 69.616 68.868 -0.051 0.000 1.025 18 T HN 0.404 nan 8.240 nan 0.000 0.529 19 N N 1.190 119.873 118.700 -0.029 0.000 2.084 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 19 N C 1.364 176.863 175.510 -0.017 0.000 1.030 19 N CA 1.598 54.642 53.050 -0.010 0.000 0.849 19 N CB -0.681 37.807 38.487 0.002 0.000 1.012 19 N HN 0.706 nan 8.380 nan 0.000 0.423 20 D N 0.477 120.861 120.400 -0.027 0.000 2.123 20 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 20 D C 1.658 177.932 176.300 -0.043 0.000 0.992 20 D CA 0.844 54.824 54.000 -0.032 0.000 0.833 20 D CB -0.471 40.309 40.800 -0.033 0.000 0.954 20 D HN 0.484 nan 8.370 nan 0.000 0.455 21 E N 0.071 120.240 120.200 -0.051 0.000 2.118 21 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 21 E C 1.967 178.536 176.600 -0.052 0.000 0.992 21 E CA 0.675 57.037 56.400 -0.062 0.000 0.804 21 E CB 0.074 29.727 29.700 -0.078 0.000 0.741 21 E HN 0.151 nan 8.360 nan 0.000 0.458 22 I N 0.761 121.311 120.570 -0.033 0.000 2.286 22 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 22 I C 2.091 178.224 176.117 0.025 0.000 1.115 22 I CA 0.785 62.098 61.300 0.022 0.000 1.392 22 I CB -1.046 37.005 38.000 0.084 0.000 1.065 22 I HN 0.284 nan 8.210 nan 0.000 0.418 23 C N 0.904 120.201 119.300 -0.006 0.000 2.507 23 C HA 0.011 4.471 4.460 -0.000 0.000 0.301 23 C C 2.463 177.415 174.990 -0.063 0.000 1.351 23 C CA -0.020 58.984 59.018 -0.023 0.000 1.650 23 C CB -1.749 25.969 27.740 -0.037 0.000 1.676 23 C HN 0.510 nan 8.230 nan 0.000 0.594 24 Q N -0.167 119.566 119.800 -0.111 0.000 2.083 24 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 24 Q C 0.911 176.725 176.000 -0.310 0.000 0.969 24 Q CA 1.289 56.946 55.803 -0.243 0.000 0.838 24 Q CB -0.015 28.508 28.738 -0.358 0.000 0.900 24 Q HN 0.794 nan 8.270 nan 0.000 0.436 25 H N -0.703 118.326 119.070 -0.069 0.000 2.487 25 H HA 0.290 4.846 4.556 -0.000 0.000 0.290 25 H C -0.592 174.719 175.328 -0.027 0.000 1.081 25 H CA -0.394 55.583 56.048 -0.118 0.000 1.116 25 H CB 0.139 29.659 29.762 -0.404 0.000 1.560 25 H HN 0.154 nan 8.280 nan 0.000 0.548 26 I N -3.856 116.758 120.570 0.074 0.000 2.918 26 I HA 0.290 4.460 4.170 -0.000 0.000 0.301 26 I C -1.193 174.922 176.117 -0.004 0.000 1.312 26 I CA -1.438 59.901 61.300 0.065 0.000 1.007 26 I CB 2.456 40.504 38.000 0.079 0.000 1.281 26 I HN -0.226 nan 8.210 nan 0.000 0.440 27 D N 2.960 123.337 120.400 -0.039 0.000 2.453 27 D HA 0.583 5.223 4.640 -0.000 0.000 0.223 27 D C -0.425 175.750 176.300 -0.210 0.000 1.183 27 D CA 0.443 54.384 54.000 -0.098 0.000 0.933 27 D CB 0.597 41.343 40.800 -0.090 0.000 1.038 27 D HN 0.732 nan 8.370 nan 0.000 0.513 28 S N 1.699 117.285 115.700 -0.190 0.000 2.873 28 S HA 0.779 5.248 4.470 -0.000 0.000 0.303 28 S C -1.548 172.979 174.600 -0.123 0.000 1.222 28 S CA -0.313 57.723 58.200 -0.273 0.000 0.923 28 S CB 0.860 63.855 63.200 -0.342 0.000 1.286 28 S HN 0.560 nan 8.310 nan 0.000 0.571 29 S N -0.045 115.624 115.700 -0.051 0.000 2.615 29 S HA 0.442 4.911 4.470 -0.000 0.000 0.269 29 S C 0.040 174.672 174.600 0.053 0.000 1.161 29 S CA -0.293 57.916 58.200 0.015 0.000 0.817 29 S CB 1.014 64.241 63.200 0.045 0.000 1.131 29 S HN 0.594 nan 8.310 nan 0.000 0.467 30 D N 0.717 121.142 120.400 0.041 0.000 2.084 30 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 30 D C 1.571 177.928 176.300 0.094 0.000 0.990 30 D CA 2.076 56.103 54.000 0.045 0.000 0.826 30 D CB -0.232 40.577 40.800 0.014 0.000 0.971 30 D HN 0.688 nan 8.370 nan 0.000 0.453 31 E N -0.533 119.728 120.200 0.101 0.000 2.097 31 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 31 E C 2.048 178.709 176.600 0.101 0.000 1.000 31 E CA 1.345 57.814 56.400 0.116 0.000 0.804 31 E CB -0.746 29.007 29.700 0.087 0.000 0.740 31 E HN 0.518 nan 8.360 nan 0.000 0.454 32 W N 0.179 121.447 121.300 -0.053 0.000 2.358 32 W HA -0.137 4.522 4.660 -0.001 0.000 0.303 32 W C 1.655 178.074 176.519 -0.167 0.000 1.208 32 W CA 1.325 58.609 57.345 -0.100 0.000 1.274 32 W CB 0.031 29.423 29.460 -0.113 0.000 1.138 32 W HN 0.097 nan 8.180 nan 0.000 0.515 33 I N -0.596 120.074 120.570 0.166 0.000 2.233 33 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 33 I C 2.193 178.284 176.117 -0.042 0.000 1.093 33 I CA 1.589 62.864 61.300 -0.041 0.000 1.380 33 I CB -1.972 35.959 38.000 -0.115 0.000 1.067 33 I HN 0.120 nan 8.210 nan 0.000 0.413 34 Y N 2.619 122.863 120.300 -0.094 0.000 2.145 34 Y HA -0.327 4.222 4.550 -0.001 0.000 0.286 34 Y C 2.911 178.739 175.900 -0.120 0.000 1.145 34 Y CA 2.787 60.831 58.100 -0.093 0.000 1.148 34 Y CB -0.200 38.217 38.460 -0.072 0.000 0.981 34 Y HN 0.303 nan 8.280 nan 0.000 0.507 35 T N -1.170 113.167 114.554 -0.361 0.000 2.708 35 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 35 T C 1.764 176.221 174.700 -0.406 0.000 1.037 35 T CA 1.685 63.512 62.100 -0.456 0.000 1.146 35 T CB -0.471 68.208 68.868 -0.314 0.000 0.865 35 T HN 0.354 nan 8.240 nan 0.000 0.435 36 R N 1.005 121.247 120.500 -0.431 0.000 2.275 36 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 36 R C 2.390 178.585 176.300 -0.175 0.000 0.989 36 R CA 1.362 57.231 56.100 -0.384 0.000 1.016 36 R CB 0.005 29.886 30.300 -0.699 0.000 0.918 36 R HN 0.754 nan 8.270 nan 0.000 0.473 37 T N -6.224 108.241 114.554 -0.148 0.000 3.115 37 T HA 0.237 4.586 4.350 -0.000 0.000 0.256 37 T C 1.380 176.031 174.700 -0.082 0.000 0.970 37 T CA 0.559 62.638 62.100 -0.034 0.000 1.010 37 T CB 0.984 69.905 68.868 0.088 0.000 1.151 37 T HN 0.190 nan 8.240 nan 0.000 0.479 38 G N 1.772 110.484 108.800 -0.147 0.000 2.176 38 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.232 38 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.232 38 G C -0.053 174.931 174.900 0.141 0.000 0.986 38 G CA -0.081 44.944 45.100 -0.124 0.000 0.643 38 G HN 0.706 nan 8.290 nan 0.000 0.522 39 I N 0.856 121.501 120.570 0.125 0.000 2.371 39 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 39 I C 1.343 177.527 176.117 0.112 0.000 1.028 39 I CA -0.524 60.830 61.300 0.089 0.000 1.345 39 I CB 1.289 39.343 38.000 0.091 0.000 1.407 39 I HN -0.104 nan 8.210 nan 0.000 0.501 40 K N 3.184 123.559 120.400 -0.042 0.000 2.273 40 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 40 K C 0.584 177.175 176.600 -0.015 0.000 1.072 40 K CA 0.875 57.105 56.287 -0.094 0.000 0.953 40 K CB 0.591 32.939 32.500 -0.253 0.000 1.043 40 K HN 0.817 nan 8.250 nan 0.000 0.477 41 T N 0.106 114.671 114.554 0.019 0.000 2.864 41 T HA 0.608 4.958 4.350 -0.000 0.000 0.299 41 T C -0.780 173.942 174.700 0.037 0.000 1.166 41 T CA -1.052 61.074 62.100 0.044 0.000 1.007 41 T CB 2.851 71.779 68.868 0.099 0.000 1.219 41 T HN 0.112 nan 8.240 nan 0.000 0.506 42 R N 0.093 120.588 120.500 -0.008 0.000 2.781 42 R HA 0.579 4.919 4.340 -0.000 0.000 0.269 42 R C -1.656 174.639 176.300 -0.008 0.000 1.025 42 R CA -0.985 55.127 56.100 0.020 0.000 0.914 42 R CB 0.988 31.330 30.300 0.070 0.000 1.236 42 R HN 0.618 nan 8.270 nan 0.000 0.465 43 R N 1.053 121.606 120.500 0.089 0.000 2.338 43 R HA 0.493 4.832 4.340 -0.000 0.000 0.317 43 R C -0.878 175.644 176.300 0.370 0.000 0.968 43 R CA -0.662 55.509 56.100 0.118 0.000 0.849 43 R CB 0.525 30.849 30.300 0.041 0.000 1.128 43 R HN 0.388 nan 8.270 nan 0.000 0.448 44 F N 0.782 120.746 119.950 0.023 0.000 2.436 44 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 44 F C 0.802 176.624 175.800 0.037 0.000 1.113 44 F CA -1.790 56.235 58.000 0.042 0.000 1.022 44 F CB 1.513 40.543 39.000 0.050 0.000 1.128 44 F HN 0.543 nan 8.300 nan 0.000 0.466 45 A N 2.252 125.171 122.820 0.164 0.000 2.366 45 A HA 0.667 4.986 4.320 -0.000 0.000 0.249 45 A C 0.180 177.838 177.584 0.122 0.000 1.084 45 A CA -0.018 52.093 52.037 0.122 0.000 0.794 45 A CB 0.011 19.074 19.000 0.104 0.000 1.034 45 A HN 0.936 nan 8.150 nan 0.000 0.491 46 A N 0.484 123.375 122.820 0.119 0.000 2.346 46 A HA 0.378 4.698 4.320 -0.000 0.000 0.252 46 A C 0.605 178.241 177.584 0.085 0.000 1.089 46 A CA 0.250 52.348 52.037 0.101 0.000 0.797 46 A CB -0.092 18.966 19.000 0.097 0.000 1.047 46 A HN 0.805 nan 8.150 nan 0.000 0.494 47 D N -0.243 120.199 120.400 0.071 0.000 2.224 47 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 47 D C 0.968 177.301 176.300 0.054 0.000 0.965 47 D CA 1.661 55.696 54.000 0.057 0.000 0.852 47 D CB -0.002 40.826 40.800 0.047 0.000 0.947 47 D HN 0.689 nan 8.370 nan 0.000 0.494 48 D N -0.138 120.295 120.400 0.055 0.000 2.340 48 D HA -0.030 4.609 4.640 -0.000 0.000 0.220 48 D C 0.292 176.626 176.300 0.056 0.000 1.039 48 D CA 0.137 54.166 54.000 0.048 0.000 0.866 48 D CB -0.229 40.595 40.800 0.040 0.000 0.913 48 D HN 0.198 nan 8.370 nan 0.000 0.523 49 E N -0.115 120.130 120.200 0.075 0.000 2.254 49 E HA 0.545 4.895 4.350 -0.000 0.000 0.261 49 E C -0.209 176.447 176.600 0.093 0.000 1.051 49 E CA -0.747 55.705 56.400 0.087 0.000 0.902 49 E CB 1.508 31.281 29.700 0.123 0.000 1.168 49 E HN 0.213 nan 8.360 nan 0.000 0.423 50 S N -1.244 114.511 115.700 0.091 0.000 2.587 50 S HA 0.442 4.912 4.470 -0.000 0.000 0.269 50 S C 0.507 175.146 174.600 0.065 0.000 1.154 50 S CA -0.297 57.954 58.200 0.086 0.000 0.824 50 S CB 0.910 64.158 63.200 0.080 0.000 1.118 50 S HN 0.545 nan 8.310 nan 0.000 0.462 51 A N 1.220 124.056 122.820 0.026 0.000 1.971 51 A HA 0.000 4.320 4.320 -0.000 0.000 0.222 51 A C 2.260 179.855 177.584 0.019 0.000 1.182 51 A CA 2.954 54.996 52.037 0.009 0.000 0.649 51 A CB -1.703 17.273 19.000 -0.041 0.000 0.818 51 A HN 1.688 nan 8.150 nan 0.000 0.458 52 A N -0.117 122.725 122.820 0.037 0.000 1.840 52 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 52 A C 2.534 180.119 177.584 0.002 0.000 1.198 52 A CA 2.318 54.359 52.037 0.007 0.000 0.608 52 A CB -1.214 17.806 19.000 0.032 0.000 0.839 52 A HN 1.147 nan 8.150 nan 0.000 0.443 53 S N 0.304 116.013 115.700 0.015 0.000 2.368 53 S HA -0.307 4.163 4.470 -0.000 0.000 0.226 53 S C 2.075 176.652 174.600 -0.038 0.000 1.044 53 S CA 2.162 60.356 58.200 -0.010 0.000 1.062 53 S CB -0.809 62.397 63.200 0.010 0.000 0.931 53 S HN 0.488 nan 8.310 nan 0.000 0.440 54 M N 1.879 121.496 119.600 0.030 0.000 2.067 54 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 54 M C 2.886 179.215 176.300 0.049 0.000 1.069 54 M CA 1.631 56.988 55.300 0.095 0.000 1.117 54 M CB -1.053 31.694 32.600 0.246 0.000 1.334 54 M HN 0.553 nan 8.290 nan 0.000 0.407 55 A N 0.231 123.074 122.820 0.038 0.000 1.903 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 55 A C 2.204 179.778 177.584 -0.015 0.000 1.191 55 A CA 2.685 54.730 52.037 0.014 0.000 0.638 55 A CB -1.451 17.542 19.000 -0.012 0.000 0.823 55 A HN 0.517 nan 8.150 nan 0.000 0.451 56 T N -0.741 113.788 114.554 -0.041 0.000 2.684 56 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 56 T C 1.936 176.587 174.700 -0.081 0.000 1.036 56 T CA 1.831 63.897 62.100 -0.057 0.000 1.148 56 T CB -0.295 68.537 68.868 -0.060 0.000 0.863 56 T HN 0.633 nan 8.240 nan 0.000 0.436 57 E N 1.537 121.649 120.200 -0.147 0.000 2.058 57 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 57 E C 2.270 178.811 176.600 -0.099 0.000 0.997 57 E CA 1.556 57.825 56.400 -0.219 0.000 0.801 57 E CB -0.758 28.596 29.700 -0.577 0.000 0.746 57 E HN 0.417 nan 8.360 nan 0.000 0.450 58 A N 0.004 122.812 122.820 -0.019 0.000 1.917 58 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 58 A C 2.661 180.259 177.584 0.023 0.000 1.182 58 A CA 1.796 53.865 52.037 0.052 0.000 0.633 58 A CB -1.203 17.850 19.000 0.088 0.000 0.819 58 A HN 0.513 nan 8.150 nan 0.000 0.448 59 C N -1.224 118.077 119.300 0.002 0.000 2.429 59 C HA -0.082 4.377 4.460 -0.000 0.000 0.277 59 C C 2.852 177.839 174.990 -0.005 0.000 1.262 59 C CA 1.034 60.051 59.018 -0.002 0.000 1.733 59 C CB -1.333 26.398 27.740 -0.015 0.000 2.010 59 C HN 0.604 nan 8.230 nan 0.000 0.483 60 R N 0.519 121.008 120.500 -0.018 0.000 2.083 60 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 60 R C 2.425 178.723 176.300 -0.003 0.000 1.137 60 R CA 1.499 57.589 56.100 -0.017 0.000 0.951 60 R CB -0.350 29.932 30.300 -0.031 0.000 0.851 60 R HN 0.606 nan 8.270 nan 0.000 0.434 61 R N 0.118 120.620 120.500 0.004 0.000 2.096 61 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 61 R C 2.367 178.680 176.300 0.021 0.000 1.127 61 R CA 1.293 57.404 56.100 0.019 0.000 0.968 61 R CB -0.357 29.965 30.300 0.038 0.000 0.861 61 R HN 0.215 nan 8.270 nan 0.000 0.440 62 A N 1.509 124.343 122.820 0.023 0.000 1.845 62 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 62 A C 2.202 179.796 177.584 0.017 0.000 1.195 62 A CA 1.105 53.157 52.037 0.025 0.000 0.616 62 A CB -0.692 18.326 19.000 0.031 0.000 0.832 62 A HN 0.171 nan 8.150 nan 0.000 0.443 63 L N -0.340 120.889 121.223 0.010 0.000 2.043 63 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 63 L C 2.965 179.839 176.870 0.006 0.000 1.075 63 L CA 1.806 56.649 54.840 0.005 0.000 0.752 63 L CB -0.466 41.592 42.059 -0.002 0.000 0.891 63 L HN 0.564 nan 8.230 nan 0.000 0.432 64 S N -0.108 115.596 115.700 0.006 0.000 2.383 64 S HA -0.142 4.327 4.470 -0.000 0.000 0.227 64 S C 1.735 176.341 174.600 0.010 0.000 1.026 64 S CA 1.379 59.583 58.200 0.007 0.000 0.981 64 S CB -0.155 63.049 63.200 0.006 0.000 0.818 64 S HN 0.432 nan 8.310 nan 0.000 0.472 65 N N 1.626 120.334 118.700 0.014 0.000 2.244 65 N HA 0.115 4.855 4.740 -0.000 0.000 0.183 65 N C 1.594 177.114 175.510 0.016 0.000 1.016 65 N CA 1.197 54.257 53.050 0.016 0.000 0.866 65 N CB -0.600 37.899 38.487 0.020 0.000 0.980 65 N HN 0.520 nan 8.380 nan 0.000 0.430 66 A N -0.292 122.537 122.820 0.015 0.000 2.169 66 A HA 0.381 4.701 4.320 -0.000 0.000 0.212 66 A C 1.310 178.901 177.584 0.011 0.000 1.153 66 A CA 0.814 52.860 52.037 0.015 0.000 0.756 66 A CB -0.334 18.675 19.000 0.014 0.000 0.813 66 A HN 0.282 nan 8.150 nan 0.000 0.471 67 G N -0.945 107.860 108.800 0.009 0.000 2.204 67 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.244 67 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.244 67 G C -0.246 174.657 174.900 0.004 0.000 1.062 67 G CA 0.406 45.509 45.100 0.006 0.000 0.798 67 G HN 0.538 nan 8.290 nan 0.000 0.496 68 L N -0.242 120.983 121.223 0.003 0.000 2.376 68 L HA 0.816 5.156 4.340 -0.000 0.000 0.258 68 L C 0.644 177.513 176.870 -0.002 0.000 1.013 68 L CA -0.607 54.233 54.840 0.000 0.000 0.822 68 L CB 2.232 44.291 42.059 0.000 0.000 1.388 68 L HN 0.398 nan 8.230 nan 0.000 0.413 69 S N -0.004 115.694 115.700 -0.004 0.000 2.767 69 S HA 0.643 5.112 4.470 -0.000 0.000 0.300 69 S C 0.922 175.518 174.600 -0.008 0.000 1.123 69 S CA -0.028 58.169 58.200 -0.006 0.000 0.992 69 S CB 1.672 64.869 63.200 -0.006 0.000 1.138 69 S HN 0.723 nan 8.310 nan 0.000 0.550 70 A N 0.950 123.764 122.820 -0.010 0.000 1.917 70 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 70 A C 2.392 179.970 177.584 -0.011 0.000 1.182 70 A CA 2.308 54.338 52.037 -0.012 0.000 0.633 70 A CB -1.875 17.117 19.000 -0.014 0.000 0.819 70 A HN 1.526 nan 8.150 nan 0.000 0.448 71 A N -0.219 122.596 122.820 -0.009 0.000 2.042 71 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 71 A C 1.589 179.168 177.584 -0.008 0.000 1.167 71 A CA 2.022 54.054 52.037 -0.008 0.000 0.649 71 A CB -0.557 18.440 19.000 -0.006 0.000 0.809 71 A HN 0.521 nan 8.150 nan 0.000 0.457 72 D N -0.754 119.642 120.400 -0.007 0.000 2.347 72 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 72 D C 0.325 176.620 176.300 -0.009 0.000 0.985 72 D CA 0.278 54.273 54.000 -0.007 0.000 0.879 72 D CB 0.053 40.850 40.800 -0.006 0.000 0.919 72 D HN 0.253 nan 8.370 nan 0.000 0.526 73 I N 1.526 122.090 120.570 -0.011 0.000 2.396 73 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 73 I C 0.927 177.036 176.117 -0.015 0.000 0.999 73 I CA -0.190 61.101 61.300 -0.015 0.000 1.310 73 I CB 1.532 39.520 38.000 -0.019 0.000 1.404 73 I HN -0.198 nan 8.210 nan 0.000 0.496 74 D N 3.534 123.925 120.400 -0.016 0.000 2.454 74 D HA 0.245 4.885 4.640 -0.000 0.000 0.214 74 D C 0.804 177.096 176.300 -0.014 0.000 1.088 74 D CA 0.387 54.380 54.000 -0.011 0.000 0.855 74 D CB 1.710 42.506 40.800 -0.006 0.000 1.025 74 D HN 0.671 nan 8.370 nan 0.000 0.502 75 G N 0.217 109.000 108.800 -0.028 0.000 2.703 75 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 75 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 75 G C -1.988 172.863 174.900 -0.082 0.000 1.451 75 G CA -0.451 44.622 45.100 -0.046 0.000 0.869 75 G HN -0.018 nan 8.290 nan 0.000 0.516 76 V N 2.058 121.898 119.914 -0.122 0.000 2.588 76 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 76 V C -0.784 175.135 176.094 -0.291 0.000 1.042 76 V CA -0.952 61.253 62.300 -0.158 0.000 0.877 76 V CB 1.531 33.288 31.823 -0.111 0.000 0.996 76 V HN 0.620 nan 8.190 nan 0.000 0.425 77 I N 7.146 127.525 120.570 -0.318 0.000 2.359 77 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 77 I C -0.355 175.611 176.117 -0.253 0.000 1.018 77 I CA -0.744 60.278 61.300 -0.463 0.000 1.173 77 I CB 1.760 39.443 38.000 -0.529 0.000 1.326 77 I HN 0.272 nan 8.210 nan 0.000 0.462 78 V N 4.881 124.661 119.914 -0.223 0.000 2.488 78 V HA 0.183 4.303 4.120 -0.000 0.000 0.277 78 V C 0.546 176.587 176.094 -0.089 0.000 1.046 78 V CA -0.044 62.179 62.300 -0.128 0.000 0.986 78 V CB 1.287 33.024 31.823 -0.143 0.000 0.989 78 V HN 0.753 nan 8.190 nan 0.000 0.475 79 T N 3.974 118.516 114.554 -0.021 0.000 2.833 79 T HA 0.589 4.939 4.350 -0.000 0.000 0.297 79 T C -0.518 174.209 174.700 0.046 0.000 1.015 79 T CA -0.183 61.935 62.100 0.029 0.000 0.963 79 T CB 1.004 69.916 68.868 0.074 0.000 0.955 79 T HN 0.910 nan 8.240 nan 0.000 0.449 80 T N 3.123 117.692 114.554 0.024 0.000 2.816 80 T HA 0.489 4.839 4.350 -0.000 0.000 0.299 80 T C -0.294 174.415 174.700 0.014 0.000 1.230 80 T CA -0.718 61.390 62.100 0.013 0.000 1.007 80 T CB 1.333 70.183 68.868 -0.030 0.000 1.289 80 T HN 0.577 nan 8.240 nan 0.000 0.508 81 N N 0.678 119.380 118.700 0.002 0.000 2.170 81 N HA 0.107 4.847 4.740 -0.000 0.000 0.222 81 N C 0.330 175.813 175.510 -0.046 0.000 1.218 81 N CA 0.102 53.154 53.050 0.004 0.000 0.889 81 N CB 1.109 39.608 38.487 0.021 0.000 1.083 81 N HN 0.715 nan 8.380 nan 0.000 0.520 82 T N -2.591 111.864 114.554 -0.166 0.000 3.355 82 T HA 0.118 4.467 4.350 -0.000 0.000 0.276 82 T C -0.354 173.754 174.700 -0.986 0.000 1.003 82 T CA -0.386 61.395 62.100 -0.532 0.000 0.943 82 T CB -0.520 68.171 68.868 -0.295 0.000 1.158 82 T HN 0.042 nan 8.240 nan 0.000 0.513 83 H N 0.999 119.701 119.070 -0.614 0.000 2.782 83 H HA 0.404 4.960 4.556 -0.000 0.000 0.285 83 H C -0.331 174.734 175.328 -0.438 0.000 1.093 83 H CA -1.619 54.135 56.048 -0.489 0.000 1.410 83 H CB -0.059 29.576 29.762 -0.212 0.000 1.439 83 H HN 0.386 nan 8.280 nan 0.000 0.469 84 F N 5.815 125.564 119.950 -0.336 0.000 2.777 84 F HA 0.208 4.735 4.527 -0.000 0.000 0.291 84 F C -0.233 175.293 175.800 -0.456 0.000 1.187 84 F CA -0.244 57.545 58.000 -0.350 0.000 1.406 84 F CB 0.040 38.864 39.000 -0.292 0.000 0.982 84 F HN 0.230 nan 8.300 nan 0.000 0.509 85 L N 0.593 121.548 121.223 -0.446 0.000 2.376 85 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 85 L C 0.916 177.708 176.870 -0.130 0.000 0.987 85 L CA -0.795 53.861 54.840 -0.308 0.000 0.828 85 L CB 1.979 43.835 42.059 -0.338 0.000 1.249 85 L HN -0.012 nan 8.230 nan 0.000 0.409 86 Q N 0.517 120.269 119.800 -0.080 0.000 2.096 86 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 86 Q C 0.584 176.602 176.000 0.031 0.000 0.982 86 Q CA 1.233 57.034 55.803 -0.004 0.000 0.850 86 Q CB 0.123 28.859 28.738 -0.004 0.000 0.901 86 Q HN 0.673 nan 8.270 nan 0.000 0.422 87 T N 0.022 114.587 114.554 0.018 0.000 2.853 87 T HA 0.421 4.771 4.350 -0.000 0.000 0.311 87 T C -2.704 172.021 174.700 0.041 0.000 1.307 87 T CA -1.372 60.757 62.100 0.049 0.000 1.019 87 T CB 2.061 70.948 68.868 0.032 0.000 1.264 87 T HN -0.105 nan 8.240 nan 0.000 0.497 88 P HA 0.463 nan 4.420 nan 0.000 0.278 88 P C -2.772 174.617 177.300 0.149 0.000 1.258 88 P CA -1.542 61.609 63.100 0.085 0.000 0.811 88 P CB -0.381 31.355 31.700 0.059 0.000 1.063 89 P HA 0.056 nan 4.420 nan 0.000 0.272 89 P C 0.363 177.573 177.300 -0.151 0.000 1.230 89 P CA -0.068 63.018 63.100 -0.023 0.000 0.788 89 P CB 0.434 32.132 31.700 -0.004 0.000 0.949 90 A N 2.266 124.779 122.820 -0.512 0.000 1.968 90 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 90 A C 2.209 179.671 177.584 -0.203 0.000 1.169 90 A CA 1.680 53.443 52.037 -0.457 0.000 0.638 90 A CB -1.453 17.127 19.000 -0.700 0.000 0.812 90 A HN 0.577 nan 8.150 nan 0.000 0.446 91 A N 0.764 123.480 122.820 -0.174 0.000 1.873 91 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 91 A C 0.300 177.836 177.584 -0.080 0.000 1.193 91 A CA 2.049 54.011 52.037 -0.125 0.000 0.629 91 A CB -1.782 17.138 19.000 -0.132 0.000 0.826 91 A HN 0.446 nan 8.150 nan 0.000 0.447 92 P HA -0.188 nan 4.420 nan 0.000 0.213 92 P C 1.649 178.932 177.300 -0.029 0.000 1.170 92 P CA 1.747 64.830 63.100 -0.029 0.000 0.902 92 P CB -0.280 31.415 31.700 -0.010 0.000 0.789 93 M N -1.381 118.203 119.600 -0.027 0.000 2.144 93 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 93 M C 1.983 178.267 176.300 -0.028 0.000 1.067 93 M CA 1.546 56.835 55.300 -0.018 0.000 1.095 93 M CB -1.206 31.393 32.600 -0.002 0.000 1.365 93 M HN -0.203 nan 8.290 nan 0.000 0.406 94 V N 0.282 120.168 119.914 -0.046 0.000 2.307 94 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 94 V C 2.683 178.752 176.094 -0.042 0.000 1.045 94 V CA 1.998 64.269 62.300 -0.048 0.000 1.024 94 V CB -1.131 30.653 31.823 -0.066 0.000 0.651 94 V HN 0.537 nan 8.190 nan 0.000 0.449 95 A N 0.051 122.845 122.820 -0.043 0.000 1.877 95 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 95 A C 2.455 180.024 177.584 -0.026 0.000 1.186 95 A CA 2.269 54.285 52.037 -0.036 0.000 0.620 95 A CB -0.958 18.020 19.000 -0.035 0.000 0.822 95 A HN 0.577 nan 8.150 nan 0.000 0.443 96 A N -0.290 122.517 122.820 -0.022 0.000 1.873 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 96 A C 2.423 179.996 177.584 -0.018 0.000 1.193 96 A CA 2.423 54.450 52.037 -0.017 0.000 0.629 96 A CB -1.217 17.776 19.000 -0.012 0.000 0.826 96 A HN 0.512 nan 8.150 nan 0.000 0.447 97 S N -0.185 115.503 115.700 -0.021 0.000 2.402 97 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 97 S C 1.606 176.190 174.600 -0.025 0.000 1.030 97 S CA 1.653 59.839 58.200 -0.024 0.000 1.003 97 S CB -0.459 62.724 63.200 -0.029 0.000 0.813 97 S HN 0.512 nan 8.310 nan 0.000 0.477 98 L N -0.128 121.079 121.223 -0.026 0.000 2.446 98 L HA 0.242 4.581 4.340 -0.000 0.000 0.219 98 L C 1.815 178.674 176.870 -0.019 0.000 1.116 98 L CA 0.515 55.340 54.840 -0.024 0.000 0.844 98 L CB -0.456 41.588 42.059 -0.026 0.000 0.970 98 L HN 0.493 nan 8.230 nan 0.000 0.457 99 G N 0.136 108.926 108.800 -0.017 0.000 2.159 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 99 G C 0.420 175.312 174.900 -0.013 0.000 0.986 99 G CA -0.035 45.057 45.100 -0.014 0.000 0.651 99 G HN 0.408 nan 8.290 nan 0.000 0.523 100 A N 0.570 123.380 122.820 -0.015 0.000 3.293 100 A HA 0.642 4.962 4.320 -0.000 0.000 0.282 100 A C 1.461 179.037 177.584 -0.014 0.000 1.394 100 A CA 1.093 53.121 52.037 -0.014 0.000 1.118 100 A CB -0.086 18.904 19.000 -0.017 0.000 1.133 100 A HN 0.434 nan 8.150 nan 0.000 0.627 101 K N 0.433 120.827 120.400 -0.011 0.000 2.144 101 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 101 K C 1.367 177.963 176.600 -0.007 0.000 1.047 101 K CA 2.021 58.303 56.287 -0.009 0.000 0.927 101 K CB -0.126 32.370 32.500 -0.007 0.000 0.716 101 K HN 0.557 nan 8.250 nan 0.000 0.454 102 G N 0.912 109.709 108.800 -0.006 0.000 3.324 102 G HA2 0.177 4.137 3.960 -0.000 0.000 0.251 102 G HA3 0.177 4.137 3.960 -0.000 0.000 0.251 102 G C 0.514 175.414 174.900 -0.001 0.000 1.072 102 G CA -0.194 44.904 45.100 -0.002 0.000 0.787 102 G HN 0.359 nan 8.290 nan 0.000 0.537 103 I N -0.345 120.222 120.570 -0.005 0.000 2.823 103 I HA 0.615 4.784 4.170 -0.000 0.000 0.290 103 I C 0.551 176.668 176.117 -0.001 0.000 1.091 103 I CA -1.192 60.105 61.300 -0.005 0.000 1.365 103 I CB 0.744 38.736 38.000 -0.013 0.000 1.427 103 I HN -0.024 nan 8.210 nan 0.000 0.583 104 L N 2.872 124.099 121.223 0.007 0.000 2.466 104 L HA 0.998 5.337 4.340 -0.000 0.000 0.257 104 L C 0.303 177.178 176.870 0.009 0.000 1.189 104 L CA 0.350 55.207 54.840 0.028 0.000 0.813 104 L CB 0.266 42.355 42.059 0.050 0.000 1.118 104 L HN 1.103 nan 8.230 nan 0.000 0.471 105 G N 0.462 109.294 108.800 0.054 0.000 2.321 105 G HA2 0.493 4.453 3.960 -0.000 0.000 0.298 105 G HA3 0.493 4.453 3.960 -0.000 0.000 0.298 105 G C -1.489 173.471 174.900 0.099 0.000 1.385 105 G CA -0.327 44.743 45.100 -0.050 0.000 0.856 105 G HN 1.555 nan 8.290 nan 0.000 0.584 106 F N -1.936 117.991 119.950 -0.038 0.000 2.878 106 F HA 0.662 5.188 4.527 -0.001 0.000 0.322 106 F C -1.816 173.952 175.800 -0.054 0.000 1.154 106 F CA -1.384 56.590 58.000 -0.044 0.000 0.896 106 F CB 0.718 39.697 39.000 -0.034 0.000 1.313 106 F HN 0.440 nan 8.300 nan 0.000 0.451 107 D N 1.951 122.484 120.400 0.222 0.000 2.210 107 D HA 0.570 5.210 4.640 -0.000 0.000 0.249 107 D C -1.097 175.357 176.300 0.257 0.000 1.062 107 D CA -0.010 54.053 54.000 0.106 0.000 0.891 107 D CB 2.182 42.987 40.800 0.010 0.000 1.186 107 D HN 0.819 nan 8.370 nan 0.000 0.432 108 L N 0.918 122.231 121.223 0.149 0.000 2.376 108 L HA 0.451 4.790 4.340 -0.000 0.000 0.275 108 L C -1.043 175.868 176.870 0.068 0.000 0.987 108 L CA -0.286 54.647 54.840 0.157 0.000 0.828 108 L CB 1.364 43.544 42.059 0.202 0.000 1.249 108 L HN 0.166 nan 8.230 nan 0.000 0.409 109 S N 3.763 119.481 115.700 0.030 0.000 2.530 109 S HA 0.787 5.257 4.470 -0.000 0.000 0.322 109 S C -0.034 174.547 174.600 -0.031 0.000 1.085 109 S CA -0.195 58.012 58.200 0.013 0.000 1.096 109 S CB 1.598 64.808 63.200 0.017 0.000 0.988 109 S HN 0.719 nan 8.310 nan 0.000 0.466 110 A N 2.863 125.683 122.820 -0.001 0.000 3.339 110 A HA 0.665 4.985 4.320 -0.000 0.000 0.219 110 A C 0.786 178.409 177.584 0.066 0.000 0.974 110 A CA -0.027 52.001 52.037 -0.016 0.000 1.050 110 A CB -0.648 18.294 19.000 -0.096 0.000 1.271 110 A HN 1.432 nan 8.150 nan 0.000 0.565 111 G N -0.215 108.613 108.800 0.046 0.000 2.582 111 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.288 111 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.288 111 G C 1.290 176.227 174.900 0.062 0.000 1.247 111 G CA 0.444 45.576 45.100 0.053 0.000 0.972 111 G HN 1.041 nan 8.290 nan 0.000 0.557 112 C N 1.047 120.361 119.300 0.024 0.000 2.440 112 C HA 0.294 4.753 4.460 -0.000 0.000 0.278 112 C C 3.291 178.250 174.990 -0.050 0.000 1.295 112 C CA 1.871 60.832 59.018 -0.095 0.000 1.738 112 C CB -1.543 25.936 27.740 -0.435 0.000 1.987 112 C HN 1.280 nan 8.230 nan 0.000 0.492 113 A N 0.717 123.572 122.820 0.058 0.000 2.236 113 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 113 A C 2.003 179.753 177.584 0.278 0.000 1.287 113 A CA 1.002 53.142 52.037 0.172 0.000 0.909 113 A CB -0.815 18.333 19.000 0.247 0.000 0.839 113 A HN 0.590 nan 8.150 nan 0.000 0.486 114 G N -0.123 108.814 108.800 0.229 0.000 2.459 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 114 G C 1.329 176.380 174.900 0.251 0.000 1.183 114 G CA 1.197 46.438 45.100 0.234 0.000 0.776 114 G HN 0.593 nan 8.290 nan 0.000 0.552 115 F N 2.427 122.440 119.950 0.104 0.000 2.126 115 F HA -0.025 4.501 4.527 -0.000 0.000 0.299 115 F C 2.595 178.439 175.800 0.074 0.000 1.096 115 F CA 1.765 59.811 58.000 0.077 0.000 1.255 115 F CB -0.466 38.569 39.000 0.059 0.000 0.997 115 F HN 0.136 nan 8.300 nan 0.000 0.479 116 G N -0.698 108.190 108.800 0.147 0.000 2.491 116 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 116 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 116 G C 1.445 176.266 174.900 -0.131 0.000 1.180 116 G CA 1.317 46.403 45.100 -0.023 0.000 0.774 116 G HN 0.467 nan 8.290 nan 0.000 0.562 117 Y N 1.234 121.520 120.300 -0.024 0.000 2.224 117 Y HA 0.029 4.579 4.550 -0.001 0.000 0.289 117 Y C 3.139 179.002 175.900 -0.062 0.000 1.146 117 Y CA 1.028 59.112 58.100 -0.026 0.000 1.182 117 Y CB -0.338 38.125 38.460 0.006 0.000 0.983 117 Y HN 0.282 nan 8.280 nan 0.000 0.524 118 A N -0.591 122.248 122.820 0.031 0.000 1.897 118 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 118 A C 2.129 179.599 177.584 -0.190 0.000 1.181 118 A CA 1.278 53.274 52.037 -0.069 0.000 0.620 118 A CB -0.977 17.959 19.000 -0.106 0.000 0.821 118 A HN 0.375 nan 8.150 nan 0.000 0.443 119 L N 0.418 121.410 121.223 -0.384 0.000 2.012 119 L HA -0.083 4.256 4.340 -0.000 0.000 0.210 119 L C 2.423 179.205 176.870 -0.147 0.000 1.073 119 L CA 2.392 57.030 54.840 -0.337 0.000 0.748 119 L CB -1.309 40.467 42.059 -0.472 0.000 0.891 119 L HN 0.322 nan 8.230 nan 0.000 0.431 120 G N -1.338 107.399 108.800 -0.105 0.000 2.442 120 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 120 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 120 G C 1.546 176.452 174.900 0.010 0.000 1.141 120 G CA 0.896 45.975 45.100 -0.035 0.000 0.763 120 G HN 0.649 nan 8.290 nan 0.000 0.554 121 A N 0.784 123.628 122.820 0.039 0.000 1.970 121 A HA 0.483 4.803 4.320 -0.000 0.000 0.216 121 A C 2.757 180.374 177.584 0.054 0.000 1.170 121 A CA 1.758 53.844 52.037 0.081 0.000 0.645 121 A CB -0.561 18.537 19.000 0.163 0.000 0.816 121 A HN 0.660 nan 8.150 nan 0.000 0.447 122 A N 0.259 123.080 122.820 0.002 0.000 1.858 122 A HA 0.153 4.472 4.320 -0.000 0.000 0.216 122 A C 2.529 180.107 177.584 -0.009 0.000 1.190 122 A CA 2.162 54.186 52.037 -0.021 0.000 0.617 122 A CB -1.150 17.808 19.000 -0.069 0.000 0.827 122 A HN 1.002 nan 8.150 nan 0.000 0.443 123 A N -0.131 122.680 122.820 -0.016 0.000 1.858 123 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 123 A C 1.803 179.391 177.584 0.007 0.000 1.190 123 A CA 2.067 54.101 52.037 -0.006 0.000 0.617 123 A CB -0.824 18.171 19.000 -0.008 0.000 0.827 123 A HN 0.441 nan 8.150 nan 0.000 0.443 124 D N -0.919 119.489 120.400 0.014 0.000 2.158 124 D HA -0.189 4.450 4.640 -0.000 0.000 0.197 124 D C 1.862 178.176 176.300 0.025 0.000 0.995 124 D CA 1.556 55.569 54.000 0.022 0.000 0.846 124 D CB -0.281 40.538 40.800 0.031 0.000 0.941 124 D HN 0.519 nan 8.370 nan 0.000 0.456 125 M N -0.381 119.238 119.600 0.031 0.000 2.156 125 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 125 M C 1.914 178.227 176.300 0.021 0.000 1.067 125 M CA 1.073 56.394 55.300 0.035 0.000 1.131 125 M CB 0.095 32.727 32.600 0.054 0.000 1.368 125 M HN -0.045 nan 8.290 nan 0.000 0.416 126 I N -0.365 120.213 120.570 0.013 0.000 2.252 126 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 126 I C 2.422 178.542 176.117 0.005 0.000 1.102 126 I CA 1.133 62.437 61.300 0.006 0.000 1.385 126 I CB -0.473 37.527 38.000 0.000 0.000 1.064 126 I HN 0.271 nan 8.210 nan 0.000 0.414 127 R N 0.645 121.149 120.500 0.007 0.000 2.115 127 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 127 R C 2.231 178.535 176.300 0.007 0.000 1.111 127 R CA 1.352 57.455 56.100 0.006 0.000 0.976 127 R CB -0.538 29.767 30.300 0.009 0.000 0.870 127 R HN 0.429 nan 8.270 nan 0.000 0.445 128 G N -0.564 108.242 108.800 0.010 0.000 2.848 128 G HA2 0.058 4.018 3.960 -0.000 0.000 0.208 128 G HA3 0.058 4.018 3.960 -0.000 0.000 0.208 128 G C 0.830 175.735 174.900 0.008 0.000 1.152 128 G CA 0.467 45.573 45.100 0.010 0.000 0.789 128 G HN 0.470 nan 8.290 nan 0.000 0.531 129 G N -0.973 107.831 108.800 0.007 0.000 2.176 129 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.252 129 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.252 129 G C 1.053 175.958 174.900 0.008 0.000 1.024 129 G CA 0.432 45.535 45.100 0.005 0.000 0.755 129 G HN 1.063 nan 8.290 nan 0.000 0.507 130 G N -1.087 107.721 108.800 0.012 0.000 2.939 130 G HA2 0.691 4.650 3.960 -0.000 0.000 0.210 130 G HA3 0.691 4.650 3.960 -0.000 0.000 0.210 130 G C 0.491 175.400 174.900 0.016 0.000 1.160 130 G CA 1.522 46.631 45.100 0.016 0.000 0.770 130 G HN 1.887 nan 8.290 nan 0.000 0.543 131 A N -1.583 121.243 122.820 0.011 0.000 2.582 131 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 131 A C 0.255 177.840 177.584 0.001 0.000 1.059 131 A CA 0.344 52.385 52.037 0.006 0.000 0.705 131 A CB 0.614 19.618 19.000 0.008 0.000 1.279 131 A HN 0.749 nan 8.150 nan 0.000 0.404 132 A N 0.459 123.277 122.820 -0.003 0.000 2.035 132 A HA 0.583 4.903 4.320 -0.000 0.000 0.208 132 A C 0.742 178.321 177.584 -0.007 0.000 1.206 132 A CA 1.571 53.605 52.037 -0.005 0.000 0.773 132 A CB 0.229 19.225 19.000 -0.006 0.000 0.878 132 A HN 1.175 nan 8.150 nan 0.000 0.469 133 T N 0.175 114.724 114.554 -0.008 0.000 3.071 133 T HA 0.611 4.961 4.350 -0.000 0.000 0.311 133 T C -0.893 173.798 174.700 -0.015 0.000 1.042 133 T CA -0.134 61.959 62.100 -0.010 0.000 1.028 133 T CB 1.349 70.212 68.868 -0.008 0.000 1.068 133 T HN 0.232 nan 8.240 nan 0.000 0.451 134 M N 2.879 122.468 119.600 -0.019 0.000 2.446 134 M HA 0.509 4.988 4.480 -0.000 0.000 0.294 134 M C -1.276 175.006 176.300 -0.031 0.000 1.158 134 M CA -0.785 54.495 55.300 -0.033 0.000 0.899 134 M CB 2.510 35.083 32.600 -0.045 0.000 1.687 134 M HN 0.353 nan 8.290 nan 0.000 0.455 135 L N 2.929 124.129 121.223 -0.039 0.000 2.265 135 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 135 L C -0.824 176.015 176.870 -0.051 0.000 1.058 135 L CA -0.668 54.155 54.840 -0.029 0.000 0.809 135 L CB 1.079 43.122 42.059 -0.027 0.000 1.179 135 L HN 0.385 nan 8.230 nan 0.000 0.429 136 V N 5.095 124.993 119.914 -0.027 0.000 2.347 136 V HA 0.339 4.458 4.120 -0.000 0.000 0.280 136 V C -0.246 175.885 176.094 0.062 0.000 1.021 136 V CA -0.537 61.741 62.300 -0.037 0.000 0.847 136 V CB 2.051 33.815 31.823 -0.099 0.000 0.990 136 V HN 0.444 nan 8.190 nan 0.000 0.444 137 V N 5.352 125.292 119.914 0.044 0.000 2.448 137 V HA 0.861 4.981 4.120 -0.000 0.000 0.295 137 V C 0.423 176.587 176.094 0.116 0.000 1.025 137 V CA -0.044 62.308 62.300 0.088 0.000 0.859 137 V CB 1.643 33.485 31.823 0.031 0.000 0.988 137 V HN 0.893 nan 8.190 nan 0.000 0.431 138 G N 3.715 112.623 108.800 0.180 0.000 2.347 138 G HA2 0.555 4.515 3.960 -0.000 0.000 0.314 138 G HA3 0.555 4.515 3.960 -0.000 0.000 0.314 138 G C -0.393 174.555 174.900 0.080 0.000 1.126 138 G CA -0.183 45.011 45.100 0.156 0.000 0.929 138 G HN 0.880 nan 8.290 nan 0.000 0.441 139 T N 0.920 115.509 114.554 0.059 0.000 2.900 139 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 139 T C -1.400 173.321 174.700 0.035 0.000 1.044 139 T CA -0.534 61.594 62.100 0.048 0.000 0.995 139 T CB 2.125 71.015 68.868 0.037 0.000 1.072 139 T HN 0.469 nan 8.240 nan 0.000 0.473 140 E N 1.841 122.066 120.200 0.043 0.000 2.311 140 E HA 0.357 4.707 4.350 -0.000 0.000 0.281 140 E C -1.463 175.163 176.600 0.043 0.000 0.905 140 E CA -0.489 55.931 56.400 0.034 0.000 0.778 140 E CB 1.429 31.169 29.700 0.066 0.000 1.240 140 E HN 0.466 nan 8.360 nan 0.000 0.410 141 K N 5.374 125.790 120.400 0.025 0.000 2.499 141 K HA 0.274 4.594 4.320 -0.000 0.000 0.215 141 K C -0.098 176.575 176.600 0.121 0.000 1.041 141 K CA -0.083 56.246 56.287 0.069 0.000 1.031 141 K CB 0.232 32.797 32.500 0.109 0.000 1.479 141 K HN 0.565 nan 8.250 nan 0.000 0.518 142 L N 0.980 122.233 121.223 0.050 0.000 2.375 142 L HA -0.014 4.325 4.340 -0.000 0.000 0.215 142 L C 1.957 178.780 176.870 -0.078 0.000 1.108 142 L CA 0.450 55.303 54.840 0.022 0.000 0.830 142 L CB 0.030 42.098 42.059 0.014 0.000 0.959 142 L HN 0.452 nan 8.230 nan 0.000 0.457 143 S N 0.767 116.309 115.700 -0.263 0.000 2.390 143 S HA -0.184 4.286 4.470 -0.000 0.000 0.234 143 S C -0.454 174.003 174.600 -0.238 0.000 1.063 143 S CA 2.132 60.001 58.200 -0.552 0.000 1.108 143 S CB -1.251 61.443 63.200 -0.843 0.000 0.975 143 S HN 0.351 nan 8.310 nan 0.000 0.442 144 P HA 0.018 nan 4.420 nan 0.000 0.229 144 P C 1.356 178.643 177.300 -0.022 0.000 1.160 144 P CA 1.097 64.148 63.100 -0.082 0.000 0.777 144 P CB -0.356 31.241 31.700 -0.172 0.000 0.814 145 T N -3.843 110.712 114.554 0.001 0.000 3.129 145 T HA 0.135 4.484 4.350 -0.000 0.000 0.251 145 T C 0.710 175.493 174.700 0.139 0.000 1.117 145 T CA 0.009 62.142 62.100 0.056 0.000 1.034 145 T CB -0.764 68.106 68.868 0.004 0.000 0.968 145 T HN -0.029 nan 8.240 nan 0.000 0.526 146 I N 2.907 123.517 120.570 0.066 0.000 2.337 146 I HA 0.210 4.379 4.170 -0.000 0.000 0.291 146 I C 0.017 176.011 176.117 -0.205 0.000 1.046 146 I CA -0.674 60.623 61.300 -0.005 0.000 1.324 146 I CB 0.673 38.688 38.000 0.025 0.000 1.409 146 I HN 0.067 nan 8.210 nan 0.000 0.494 147 D N 7.856 127.960 120.400 -0.494 0.000 2.348 147 D HA 0.033 4.672 4.640 -0.000 0.000 0.259 147 D C 0.959 177.000 176.300 -0.431 0.000 1.296 147 D CA -0.148 53.263 54.000 -0.982 0.000 0.931 147 D CB 0.884 41.147 40.800 -0.895 0.000 1.067 147 D HN 0.360 nan 8.370 nan 0.000 0.503 148 M N 3.286 122.640 119.600 -0.409 0.000 2.706 148 M HA -0.146 4.333 4.480 -0.000 0.000 0.251 148 M C 0.511 176.615 176.300 -0.327 0.000 1.070 148 M CA 0.720 55.840 55.300 -0.300 0.000 1.073 148 M CB -0.602 31.802 32.600 -0.328 0.000 1.449 148 M HN 0.516 nan 8.290 nan 0.000 0.531 149 Y N -1.280 118.928 120.300 -0.154 0.000 2.458 149 Y HA 0.110 4.659 4.550 -0.000 0.000 0.256 149 Y C 0.906 176.767 175.900 -0.065 0.000 1.159 149 Y CA -0.500 57.551 58.100 -0.081 0.000 1.261 149 Y CB 0.396 38.793 38.460 -0.105 0.000 1.119 149 Y HN 0.086 nan 8.280 nan 0.000 0.524 150 D N 1.399 121.812 120.400 0.022 0.000 2.435 150 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 150 D C 0.811 177.133 176.300 0.037 0.000 1.215 150 D CA 0.027 54.032 54.000 0.009 0.000 0.947 150 D CB 0.474 41.245 40.800 -0.048 0.000 1.048 150 D HN 0.331 nan 8.370 nan 0.000 0.512 151 R N 1.648 122.195 120.500 0.079 0.000 2.249 151 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 151 R C 1.942 178.369 176.300 0.213 0.000 1.121 151 R CA 1.070 57.246 56.100 0.127 0.000 0.997 151 R CB 0.129 30.453 30.300 0.042 0.000 0.867 151 R HN 0.368 nan 8.270 nan 0.000 0.465 152 G N 0.641 109.500 108.800 0.098 0.000 2.539 152 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 152 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 152 G C 0.907 175.731 174.900 -0.126 0.000 1.141 152 G CA 0.619 45.779 45.100 0.099 0.000 0.806 152 G HN 0.479 nan 8.290 nan 0.000 0.533 153 N N -1.199 117.292 118.700 -0.348 0.000 1.986 153 N HA -0.079 4.660 4.740 -0.000 0.000 0.227 153 N C 1.574 176.720 175.510 -0.606 0.000 1.387 153 N CA 0.576 53.274 53.050 -0.586 0.000 0.810 153 N CB -1.058 37.359 38.487 -0.116 0.000 1.140 153 N HN 0.219 nan 8.380 nan 0.000 0.504 154 C N 0.371 119.427 119.300 -0.406 0.000 2.409 154 C HA 0.077 4.537 4.460 -0.000 0.000 0.288 154 C C 1.645 176.642 174.990 0.011 0.000 1.395 154 C CA 0.318 59.280 59.018 -0.094 0.000 1.792 154 C CB -2.121 25.628 27.740 0.015 0.000 1.847 154 C HN 0.436 nan 8.230 nan 0.000 0.534 155 F N -1.142 118.884 119.950 0.128 0.000 2.727 155 F HA 0.501 5.028 4.527 -0.000 0.000 0.302 155 F C 1.726 177.572 175.800 0.078 0.000 1.097 155 F CA -0.644 57.421 58.000 0.109 0.000 1.330 155 F CB -0.786 38.274 39.000 0.100 0.000 1.084 155 F HN 0.051 nan 8.300 nan 0.000 0.578 156 I N 0.004 120.463 120.570 -0.186 0.000 2.556 156 I HA 0.074 4.244 4.170 -0.000 0.000 0.251 156 I C 0.494 176.468 176.117 -0.239 0.000 1.105 156 I CA 0.420 61.566 61.300 -0.256 0.000 1.436 156 I CB -0.551 37.084 38.000 -0.608 0.000 1.139 156 I HN -0.021 nan 8.210 nan 0.000 0.438 157 F N 0.970 120.967 119.950 0.078 0.000 2.385 157 F HA 0.557 5.083 4.527 -0.001 0.000 0.336 157 F C 0.558 176.472 175.800 0.190 0.000 1.100 157 F CA -0.414 57.647 58.000 0.101 0.000 1.116 157 F CB 1.119 40.154 39.000 0.059 0.000 1.166 157 F HN -0.047 nan 8.300 nan 0.000 0.511 158 A N 1.470 124.500 122.820 0.350 0.000 2.524 158 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 158 A C -1.726 175.976 177.584 0.196 0.000 1.248 158 A CA -0.811 51.428 52.037 0.335 0.000 0.712 158 A CB 1.246 20.427 19.000 0.301 0.000 1.312 158 A HN 0.541 nan 8.150 nan 0.000 0.441 159 D N -1.071 119.436 120.400 0.178 0.000 2.269 159 D HA 0.743 5.383 4.640 -0.000 0.000 0.244 159 D C 0.157 176.492 176.300 0.059 0.000 0.992 159 D CA 0.962 55.020 54.000 0.097 0.000 0.894 159 D CB 1.777 42.623 40.800 0.077 0.000 1.248 159 D HN 1.274 nan 8.370 nan 0.000 0.468 160 G N -0.895 107.931 108.800 0.043 0.000 2.352 160 G HA2 0.605 4.565 3.960 -0.000 0.000 0.302 160 G HA3 0.605 4.565 3.960 -0.000 0.000 0.302 160 G C -1.915 173.019 174.900 0.057 0.000 1.370 160 G CA -0.169 44.936 45.100 0.008 0.000 0.918 160 G HN 0.651 nan 8.290 nan 0.000 0.610 161 A N -1.147 121.720 122.820 0.079 0.000 2.572 161 A HA 1.149 5.469 4.320 -0.000 0.000 0.295 161 A C -0.299 177.331 177.584 0.078 0.000 1.072 161 A CA 0.281 52.376 52.037 0.097 0.000 0.691 161 A CB 1.589 20.678 19.000 0.148 0.000 1.291 161 A HN 2.645 nan 8.150 nan 0.000 0.404 162 A N 0.029 122.878 122.820 0.048 0.000 2.488 162 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 162 A C -0.472 177.146 177.584 0.058 0.000 1.045 162 A CA 0.215 52.269 52.037 0.030 0.000 0.703 162 A CB 1.036 20.011 19.000 -0.042 0.000 1.271 162 A HN 2.511 nan 8.150 nan 0.000 0.400 163 A N 1.131 123.993 122.820 0.070 0.000 2.355 163 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 163 A C -0.070 177.580 177.584 0.111 0.000 1.117 163 A CA -0.129 51.967 52.037 0.099 0.000 0.785 163 A CB 1.220 20.256 19.000 0.060 0.000 1.254 163 A HN 2.202 nan 8.150 nan 0.000 0.453 164 V N -0.645 119.360 119.914 0.151 0.000 2.919 164 V HA 0.841 4.961 4.120 -0.000 0.000 0.316 164 V C -0.441 175.694 176.094 0.067 0.000 1.077 164 V CA -0.825 61.550 62.300 0.126 0.000 0.977 164 V CB 1.470 33.411 31.823 0.198 0.000 1.039 164 V HN 0.651 nan 8.190 nan 0.000 0.441 165 V N 3.190 123.133 119.914 0.048 0.000 2.347 165 V HA 0.485 4.605 4.120 -0.000 0.000 0.280 165 V C 0.028 176.134 176.094 0.020 0.000 1.021 165 V CA -0.448 61.867 62.300 0.024 0.000 0.847 165 V CB 1.177 33.011 31.823 0.019 0.000 0.990 165 V HN 0.761 nan 8.190 nan 0.000 0.444 166 V N 4.091 124.008 119.914 0.005 0.000 2.427 166 V HA 0.974 5.094 4.120 -0.000 0.000 0.286 166 V C 0.711 176.804 176.094 -0.002 0.000 1.034 166 V CA 0.136 62.436 62.300 0.000 0.000 0.893 166 V CB 1.103 32.916 31.823 -0.015 0.000 0.982 166 V HN 1.053 nan 8.190 nan 0.000 0.452 167 G N 2.575 111.375 108.800 0.001 0.000 2.600 167 G HA2 0.487 4.446 3.960 -0.000 0.000 0.293 167 G HA3 0.487 4.446 3.960 -0.000 0.000 0.293 167 G C -1.253 173.645 174.900 -0.004 0.000 1.408 167 G CA -0.689 44.409 45.100 -0.003 0.000 0.782 167 G HN 0.665 nan 8.290 nan 0.000 0.482 168 E N -0.355 119.838 120.200 -0.011 0.000 2.413 168 E HA 0.430 4.779 4.350 -0.000 0.000 0.263 168 E C 0.139 176.726 176.600 -0.022 0.000 1.015 168 E CA 0.256 56.644 56.400 -0.019 0.000 0.916 168 E CB 0.472 30.155 29.700 -0.028 0.000 0.947 168 E HN 0.593 nan 8.360 nan 0.000 0.440 169 T N 1.102 115.637 114.554 -0.031 0.000 2.906 169 T HA 0.354 4.703 4.350 -0.000 0.000 0.295 169 T C -2.185 172.445 174.700 -0.116 0.000 1.075 169 T CA -1.709 60.368 62.100 -0.037 0.000 1.005 169 T CB 1.511 70.386 68.868 0.013 0.000 1.136 169 T HN 0.209 nan 8.240 nan 0.000 0.498 170 P HA 0.113 nan 4.420 nan 0.000 0.216 170 P C -0.423 176.375 177.300 -0.836 0.000 1.150 170 P CA 1.000 63.774 63.100 -0.544 0.000 0.837 170 P CB -0.040 31.300 31.700 -0.600 0.000 0.786 171 F N -2.650 117.305 119.950 0.009 0.000 2.588 171 F HA 0.450 4.978 4.527 0.001 0.000 0.314 171 F C 0.482 176.289 175.800 0.011 0.000 1.069 171 F CA -1.542 56.464 58.000 0.010 0.000 0.931 171 F CB 0.511 39.517 39.000 0.010 0.000 1.260 171 F HN -0.456 nan 8.300 nan 0.000 0.465 172 Q N 0.864 120.783 119.800 0.197 0.000 2.283 172 Q HA 0.349 4.689 4.340 -0.000 0.000 0.301 172 Q C 0.612 176.673 176.000 0.101 0.000 1.063 172 Q CA 0.890 56.758 55.803 0.109 0.000 0.952 172 Q CB 0.919 29.710 28.738 0.088 0.000 1.166 172 Q HN 0.844 nan 8.270 nan 0.000 0.381 173 G N 3.445 112.288 108.800 0.072 0.000 3.146 173 G HA2 0.296 4.256 3.960 -0.000 0.000 0.238 173 G HA3 0.296 4.256 3.960 -0.000 0.000 0.238 173 G C -0.200 174.732 174.900 0.053 0.000 1.022 173 G CA -0.125 45.015 45.100 0.067 0.000 0.880 173 G HN 0.533 nan 8.290 nan 0.000 0.533 174 I N 1.342 121.938 120.570 0.044 0.000 2.534 174 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 174 I C 0.656 176.792 176.117 0.032 0.000 1.094 174 I CA -0.972 60.349 61.300 0.036 0.000 1.055 174 I CB 2.048 40.061 38.000 0.022 0.000 1.225 174 I HN 0.033 nan 8.210 nan 0.000 0.435 175 G N 5.685 114.506 108.800 0.034 0.000 2.651 175 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 175 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 175 G C -2.589 172.325 174.900 0.023 0.000 1.216 175 G CA -0.923 44.195 45.100 0.030 0.000 0.913 175 G HN 0.279 nan 8.290 nan 0.000 0.535 176 P HA 0.137 nan 4.420 nan 0.000 0.270 176 P C 0.062 177.370 177.300 0.012 0.000 1.221 176 P CA 0.143 63.254 63.100 0.017 0.000 0.788 176 P CB 0.333 32.046 31.700 0.021 0.000 0.904 177 T N 0.630 115.185 114.554 0.002 0.000 2.806 177 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 177 T C -0.129 174.564 174.700 -0.011 0.000 0.966 177 T CA -0.428 61.660 62.100 -0.021 0.000 1.060 177 T CB 0.427 69.263 68.868 -0.054 0.000 0.927 177 T HN 0.018 nan 8.240 nan 0.000 0.485 178 V N 2.499 122.413 119.914 0.001 0.000 2.417 178 V HA 0.859 4.979 4.120 -0.000 0.000 0.291 178 V C 0.163 176.277 176.094 0.033 0.000 1.024 178 V CA -0.457 61.870 62.300 0.046 0.000 0.861 178 V CB 0.956 32.832 31.823 0.088 0.000 0.985 178 V HN 1.196 nan 8.190 nan 0.000 0.436 179 A N 3.424 126.234 122.820 -0.017 0.000 2.534 179 A HA 1.079 5.399 4.320 -0.000 0.000 0.300 179 A C -0.144 177.174 177.584 -0.443 0.000 1.223 179 A CA -0.160 51.705 52.037 -0.287 0.000 0.666 179 A CB 1.645 20.306 19.000 -0.566 0.000 1.316 179 A HN 1.927 nan 8.150 nan 0.000 0.468 180 G N -1.829 106.528 108.800 -0.739 0.000 2.359 180 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 180 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 180 G C -0.675 173.926 174.900 -0.497 0.000 1.300 180 G CA 0.753 45.504 45.100 -0.582 0.000 0.888 180 G HN 2.349 nan 8.290 nan 0.000 0.541 181 S N -1.216 114.444 115.700 -0.066 0.000 2.672 181 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 181 S C -2.066 172.626 174.600 0.154 0.000 1.171 181 S CA -0.484 57.766 58.200 0.082 0.000 0.817 181 S CB 2.672 65.887 63.200 0.024 0.000 1.150 181 S HN 0.972 nan 8.310 nan 0.000 0.478 182 D N -0.377 120.060 120.400 0.062 0.000 2.472 182 D HA 0.377 5.017 4.640 -0.000 0.000 0.248 182 D C 1.032 177.298 176.300 -0.058 0.000 1.271 182 D CA -0.044 53.964 54.000 0.013 0.000 0.888 182 D CB 0.621 41.402 40.800 -0.032 0.000 1.337 182 D HN 0.748 nan 8.370 nan 0.000 0.526 183 G N 1.379 110.164 108.800 -0.025 0.000 2.470 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 183 G C 1.254 176.132 174.900 -0.038 0.000 1.121 183 G CA 0.521 45.600 45.100 -0.035 0.000 0.766 183 G HN 0.375 nan 8.290 nan 0.000 0.553 184 E N 0.911 121.094 120.200 -0.027 0.000 2.118 184 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 184 E C 1.644 178.219 176.600 -0.041 0.000 0.992 184 E CA 0.894 57.281 56.400 -0.022 0.000 0.804 184 E CB -0.223 29.475 29.700 -0.003 0.000 0.741 184 E HN 0.615 nan 8.360 nan 0.000 0.458 185 Q N -0.054 119.698 119.800 -0.080 0.000 2.286 185 Q HA 0.406 4.745 4.340 -0.000 0.000 0.281 185 Q C 1.174 177.098 176.000 -0.127 0.000 0.897 185 Q CA 0.003 55.740 55.803 -0.110 0.000 1.023 185 Q CB 0.741 29.371 28.738 -0.180 0.000 1.151 185 Q HN 0.133 nan 8.270 nan 0.000 0.445 186 A N 1.905 124.673 122.820 -0.087 0.000 2.070 186 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 186 A C 1.573 179.119 177.584 -0.063 0.000 1.159 186 A CA 1.580 53.571 52.037 -0.077 0.000 0.656 186 A CB -0.060 18.908 19.000 -0.052 0.000 0.800 186 A HN 0.510 nan 8.150 nan 0.000 0.453 187 D N -0.956 119.413 120.400 -0.052 0.000 2.340 187 D HA 0.338 4.977 4.640 -0.000 0.000 0.217 187 D C 1.378 177.665 176.300 -0.022 0.000 1.081 187 D CA 0.695 54.675 54.000 -0.033 0.000 0.842 187 D CB -0.196 40.590 40.800 -0.025 0.000 0.934 187 D HN 0.278 nan 8.370 nan 0.000 0.511 188 A N 0.840 123.639 122.820 -0.035 0.000 1.898 188 A HA 0.101 4.420 4.320 -0.000 0.000 0.216 188 A C 1.296 178.899 177.584 0.031 0.000 1.181 188 A CA 0.605 52.638 52.037 -0.007 0.000 0.620 188 A CB -0.206 18.768 19.000 -0.043 0.000 0.819 188 A HN 0.325 nan 8.150 nan 0.000 0.442 189 I N 0.207 120.790 120.570 0.021 0.000 2.410 189 I HA 0.454 4.623 4.170 -0.000 0.000 0.286 189 I C -0.238 175.888 176.117 0.015 0.000 1.009 189 I CA -0.646 60.691 61.300 0.061 0.000 1.111 189 I CB 1.526 39.594 38.000 0.113 0.000 1.262 189 I HN 0.467 nan 8.210 nan 0.000 0.443 190 R N 4.254 124.754 120.500 -0.000 0.000 2.734 190 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 190 R C -1.569 174.687 176.300 -0.073 0.000 1.021 190 R CA -1.023 55.054 56.100 -0.039 0.000 0.893 190 R CB 1.824 32.099 30.300 -0.041 0.000 1.244 190 R HN 0.546 nan 8.270 nan 0.000 0.464 191 Q N 1.016 120.750 119.800 -0.110 0.000 2.279 191 Q HA 0.091 4.431 4.340 -0.000 0.000 0.256 191 Q C -0.124 175.770 176.000 -0.177 0.000 0.937 191 Q CA -0.355 55.337 55.803 -0.185 0.000 0.933 191 Q CB 1.302 29.879 28.738 -0.268 0.000 1.189 191 Q HN 0.720 nan 8.270 nan 0.000 0.417 192 D N 4.109 124.406 120.400 -0.173 0.000 2.277 192 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 192 D C 0.186 176.393 176.300 -0.154 0.000 0.962 192 D CA 0.817 54.742 54.000 -0.125 0.000 0.865 192 D CB 0.250 41.005 40.800 -0.074 0.000 0.939 192 D HN 0.435 nan 8.370 nan 0.000 0.510 193 I N 1.350 121.769 120.570 -0.252 0.000 2.512 193 I HA 0.151 4.320 4.170 -0.000 0.000 0.287 193 I C -0.800 175.100 176.117 -0.361 0.000 1.069 193 I CA -1.271 59.884 61.300 -0.242 0.000 1.056 193 I CB 2.120 39.985 38.000 -0.226 0.000 1.229 193 I HN -0.151 nan 8.210 nan 0.000 0.429 194 D N 3.446 123.708 120.400 -0.230 0.000 2.361 194 D HA 0.005 4.645 4.640 -0.000 0.000 0.239 194 D C 0.562 176.757 176.300 -0.175 0.000 1.200 194 D CA -0.034 53.825 54.000 -0.235 0.000 0.915 194 D CB 0.795 41.554 40.800 -0.069 0.000 1.170 194 D HN 0.458 nan 8.370 nan 0.000 0.444 195 W N 0.281 121.611 121.300 0.050 0.000 2.388 195 W HA -0.038 4.622 4.660 -0.000 0.000 0.294 195 W C 1.892 178.505 176.519 0.156 0.000 1.212 195 W CA -0.434 56.990 57.345 0.132 0.000 1.271 195 W CB -0.185 29.331 29.460 0.093 0.000 1.126 195 W HN 0.325 nan 8.180 nan 0.000 0.535 196 I N 0.307 121.052 120.570 0.291 0.000 2.113 196 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 196 I C 2.307 178.494 176.117 0.117 0.000 1.070 196 I CA 1.691 63.091 61.300 0.166 0.000 1.332 196 I CB -1.822 36.241 38.000 0.105 0.000 1.044 196 I HN -0.058 nan 8.210 nan 0.000 0.402 197 T N 1.443 116.056 114.554 0.098 0.000 2.653 197 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 197 T C 1.762 176.519 174.700 0.095 0.000 1.035 197 T CA 2.123 64.264 62.100 0.068 0.000 1.154 197 T CB -0.584 68.309 68.868 0.043 0.000 0.862 197 T HN 0.347 nan 8.240 nan 0.000 0.441 198 F N 1.961 121.908 119.950 -0.005 0.000 2.171 198 F HA 0.050 4.577 4.527 -0.001 0.000 0.300 198 F C 2.325 178.147 175.800 0.036 0.000 1.090 198 F CA 0.970 58.970 58.000 0.001 0.000 1.293 198 F CB -0.670 38.321 39.000 -0.016 0.000 1.013 198 F HN 0.137 nan 8.300 nan 0.000 0.486 199 A N -0.129 122.591 122.820 -0.167 0.000 2.015 199 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 199 A C 2.038 179.499 177.584 -0.206 0.000 1.163 199 A CA 1.560 53.435 52.037 -0.270 0.000 0.646 199 A CB -0.700 18.271 19.000 -0.049 0.000 0.806 199 A HN 0.614 nan 8.150 nan 0.000 0.448 200 Q N -1.439 118.292 119.800 -0.114 0.000 2.403 200 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 200 Q C 1.162 177.105 176.000 -0.095 0.000 0.932 200 Q CA 0.636 56.389 55.803 -0.083 0.000 0.945 200 Q CB 0.173 28.888 28.738 -0.037 0.000 1.045 200 Q HN 0.694 nan 8.270 nan 0.000 0.511 201 N N 0.032 118.650 118.700 -0.137 0.000 2.868 201 N HA 0.172 4.912 4.740 -0.000 0.000 0.185 201 N C -1.101 174.294 175.510 -0.192 0.000 1.654 201 N CA 0.027 53.009 53.050 -0.112 0.000 1.278 201 N CB 0.683 39.149 38.487 -0.036 0.000 0.898 201 N HN 0.014 nan 8.380 nan 0.000 0.692 202 R N -0.124 120.289 120.500 -0.145 0.000 2.771 202 R HA 0.734 5.073 4.340 -0.000 0.000 0.274 202 R C -2.834 172.940 176.300 -0.877 0.000 0.987 202 R CA -1.573 54.171 56.100 -0.593 0.000 0.908 202 R CB 1.248 31.201 30.300 -0.578 0.000 1.213 202 R HN 0.140 nan 8.270 nan 0.000 0.468 203 P HA 0.305 nan 4.420 nan 0.000 0.278 203 P C -1.259 175.456 177.300 -0.974 0.000 1.238 203 P CA -0.261 62.299 63.100 -0.901 0.000 0.794 203 P CB 0.390 31.445 31.700 -1.076 0.000 0.955 204 F N -0.696 119.081 119.950 -0.289 0.000 2.675 204 F HA 0.420 4.947 4.527 -0.001 0.000 0.324 204 F C -0.084 175.600 175.800 -0.193 0.000 1.106 204 F CA -1.182 56.696 58.000 -0.203 0.000 0.970 204 F CB 0.885 39.809 39.000 -0.127 0.000 1.385 204 F HN -0.026 nan 8.300 nan 0.000 0.489 205 V N 3.262 123.209 119.914 0.054 0.000 2.583 205 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 205 V C -0.502 175.598 176.094 0.011 0.000 1.051 205 V CA -0.320 61.941 62.300 -0.064 0.000 1.010 205 V CB 0.654 32.311 31.823 -0.277 0.000 0.988 205 V HN 0.517 nan 8.190 nan 0.000 0.478 206 R N 4.940 125.447 120.500 0.012 0.000 2.778 206 R HA 0.715 5.055 4.340 -0.000 0.000 0.277 206 R C -1.412 174.940 176.300 0.087 0.000 0.977 206 R CA -0.853 55.277 56.100 0.050 0.000 0.950 206 R CB 1.878 32.194 30.300 0.027 0.000 1.165 206 R HN 0.611 nan 8.270 nan 0.000 0.474 207 L N 0.831 122.115 121.223 0.101 0.000 2.493 207 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 207 L C -0.876 176.053 176.870 0.098 0.000 0.954 207 L CA -0.123 54.792 54.840 0.126 0.000 0.844 207 L CB 2.124 44.286 42.059 0.171 0.000 1.302 207 L HN 0.447 nan 8.230 nan 0.000 0.405 208 E N 4.103 124.360 120.200 0.095 0.000 2.360 208 E HA 0.265 4.615 4.350 -0.000 0.000 0.253 208 E C 1.127 177.797 176.600 0.117 0.000 1.189 208 E CA 0.337 56.790 56.400 0.089 0.000 1.252 208 E CB 0.907 30.647 29.700 0.067 0.000 1.408 208 E HN 0.917 nan 8.360 nan 0.000 0.464 209 G N 3.672 112.551 108.800 0.130 0.000 2.864 209 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.250 209 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.250 209 G C -0.895 174.115 174.900 0.183 0.000 1.154 209 G CA 0.994 46.191 45.100 0.162 0.000 0.755 209 G HN 0.371 nan 8.290 nan 0.000 0.697 210 P HA -0.147 nan 4.420 nan 0.000 0.215 210 P C 2.290 179.696 177.300 0.178 0.000 1.163 210 P CA 2.630 65.795 63.100 0.108 0.000 0.894 210 P CB -0.420 31.316 31.700 0.060 0.000 0.791 211 A N -0.840 122.073 122.820 0.155 0.000 1.892 211 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 211 A C 2.348 180.073 177.584 0.236 0.000 1.188 211 A CA 2.456 54.593 52.037 0.166 0.000 0.631 211 A CB -1.760 17.304 19.000 0.107 0.000 0.822 211 A HN 0.083 nan 8.150 nan 0.000 0.447 212 V N -1.459 118.602 119.914 0.246 0.000 2.379 212 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 212 V C 2.205 178.511 176.094 0.354 0.000 1.044 212 V CA 1.786 64.291 62.300 0.343 0.000 1.036 212 V CB -1.069 30.938 31.823 0.307 0.000 0.664 212 V HN 0.605 nan 8.190 nan 0.000 0.453 213 F N 1.312 121.335 119.950 0.123 0.000 2.011 213 F HA -0.288 4.239 4.527 -0.000 0.000 0.296 213 F C 2.794 178.511 175.800 -0.138 0.000 1.144 213 F CA 2.514 60.514 58.000 0.001 0.000 1.185 213 F CB -0.283 38.712 39.000 -0.010 0.000 0.961 213 F HN -0.106 nan 8.300 nan 0.000 0.485 214 R N -0.474 120.244 120.500 0.363 0.000 2.134 214 R HA -0.303 4.037 4.340 -0.000 0.000 0.248 214 R C 2.177 178.493 176.300 0.028 0.000 1.143 214 R CA 2.488 58.672 56.100 0.140 0.000 0.957 214 R CB -1.168 29.291 30.300 0.264 0.000 0.867 214 R HN 0.627 nan 8.270 nan 0.000 0.441 215 W N 0.546 121.836 121.300 -0.017 0.000 2.322 215 W HA -0.222 4.438 4.660 -0.001 0.000 0.326 215 W C 2.208 178.632 176.519 -0.158 0.000 1.224 215 W CA 2.372 59.701 57.345 -0.026 0.000 1.257 215 W CB -0.947 28.528 29.460 0.026 0.000 1.174 215 W HN 0.220 nan 8.180 nan 0.000 0.460 216 A N 0.796 123.361 122.820 -0.425 0.000 1.883 216 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 216 A C 2.128 179.218 177.584 -0.823 0.000 1.186 216 A CA 3.008 54.472 52.037 -0.954 0.000 0.624 216 A CB -1.694 16.785 19.000 -0.868 0.000 0.822 216 A HN 0.598 nan 8.150 nan 0.000 0.444 217 A N -1.813 120.540 122.820 -0.778 0.000 2.076 217 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 217 A C 1.419 178.657 177.584 -0.577 0.000 1.160 217 A CA 1.594 53.130 52.037 -0.835 0.000 0.653 217 A CB -0.531 17.776 19.000 -1.155 0.000 0.801 217 A HN 0.534 nan 8.150 nan 0.000 0.455 218 F N -2.261 117.549 119.950 -0.234 0.000 2.746 218 F HA 0.366 4.893 4.527 -0.000 0.000 0.320 218 F C 1.692 177.352 175.800 -0.234 0.000 1.097 218 F CA -0.356 57.540 58.000 -0.173 0.000 1.195 218 F CB 0.507 39.464 39.000 -0.072 0.000 1.056 218 F HN -0.032 nan 8.300 nan 0.000 0.562 219 K N -0.710 119.522 120.400 -0.280 0.000 2.462 219 K HA 0.251 4.570 4.320 -0.000 0.000 0.201 219 K C 1.703 178.008 176.600 -0.492 0.000 1.268 219 K CA 0.370 56.431 56.287 -0.376 0.000 0.933 219 K CB 0.201 32.391 32.500 -0.517 0.000 1.162 219 K HN 0.075 nan 8.250 nan 0.000 0.527 220 M N 0.595 119.836 119.600 -0.599 0.000 2.460 220 M HA 0.010 4.489 4.480 -0.000 0.000 0.263 220 M C 1.932 178.051 176.300 -0.302 0.000 1.071 220 M CA 0.888 55.880 55.300 -0.515 0.000 1.096 220 M CB -1.399 30.845 32.600 -0.595 0.000 1.408 220 M HN 0.126 nan 8.290 nan 0.000 0.463 221 G N 0.845 109.495 108.800 -0.249 0.000 2.480 221 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 221 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 221 G C 1.182 175.991 174.900 -0.152 0.000 1.200 221 G CA 1.002 45.998 45.100 -0.173 0.000 0.782 221 G HN 0.382 nan 8.290 nan 0.000 0.554 222 D N 0.015 120.323 120.400 -0.153 0.000 2.224 222 D HA -0.023 4.616 4.640 -0.000 0.000 0.205 222 D C 2.710 178.932 176.300 -0.130 0.000 0.965 222 D CA 0.267 54.195 54.000 -0.119 0.000 0.852 222 D CB -0.141 40.601 40.800 -0.097 0.000 0.947 222 D HN 0.200 nan 8.370 nan 0.000 0.494 223 V N 1.277 121.062 119.914 -0.215 0.000 2.261 223 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 223 V C 2.606 178.650 176.094 -0.084 0.000 1.047 223 V CA 2.233 64.400 62.300 -0.222 0.000 1.015 223 V CB -0.983 30.568 31.823 -0.454 0.000 0.642 223 V HN 0.250 nan 8.190 nan 0.000 0.446 224 G N -0.998 107.755 108.800 -0.079 0.000 2.418 224 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 224 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 224 G C 1.745 176.626 174.900 -0.033 0.000 1.158 224 G CA 0.820 45.907 45.100 -0.020 0.000 0.771 224 G HN 0.387 nan 8.290 nan 0.000 0.545 225 R N -0.174 120.289 120.500 -0.061 0.000 2.091 225 R HA -0.019 4.320 4.340 -0.000 0.000 0.238 225 R C 2.810 179.096 176.300 -0.024 0.000 1.136 225 R CA 1.268 57.338 56.100 -0.051 0.000 0.959 225 R CB -0.220 30.044 30.300 -0.059 0.000 0.856 225 R HN 0.245 nan 8.270 nan 0.000 0.437 226 R N -0.498 119.992 120.500 -0.017 0.000 2.120 226 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 226 R C 2.172 178.484 176.300 0.020 0.000 1.123 226 R CA 1.231 57.336 56.100 0.007 0.000 0.975 226 R CB -0.186 30.128 30.300 0.023 0.000 0.866 226 R HN 0.220 nan 8.270 nan 0.000 0.446 227 A N 0.549 123.384 122.820 0.025 0.000 1.969 227 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 227 A C 2.006 179.608 177.584 0.029 0.000 1.169 227 A CA 1.155 53.214 52.037 0.037 0.000 0.635 227 A CB -0.231 18.803 19.000 0.056 0.000 0.810 227 A HN 0.202 nan 8.150 nan 0.000 0.445 228 M N -1.386 118.224 119.600 0.016 0.000 2.506 228 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 228 M C 1.401 177.705 176.300 0.007 0.000 1.104 228 M CA 1.038 56.344 55.300 0.010 0.000 1.112 228 M CB -0.140 32.456 32.600 -0.006 0.000 1.401 228 M HN 0.324 nan 8.290 nan 0.000 0.473 229 D N 0.771 121.175 120.400 0.006 0.000 2.120 229 D HA 0.019 4.658 4.640 -0.000 0.000 0.202 229 D C 1.998 178.305 176.300 0.012 0.000 0.972 229 D CA 1.309 55.312 54.000 0.006 0.000 0.837 229 D CB 0.205 41.007 40.800 0.004 0.000 0.989 229 D HN 0.233 nan 8.370 nan 0.000 0.469 230 A N 0.359 123.189 122.820 0.017 0.000 1.969 230 A HA 0.054 4.373 4.320 -0.000 0.000 0.218 230 A C 2.174 179.770 177.584 0.021 0.000 1.169 230 A CA 1.770 53.819 52.037 0.020 0.000 0.635 230 A CB -0.672 18.342 19.000 0.024 0.000 0.810 230 A HN 0.255 nan 8.150 nan 0.000 0.445 231 A N -1.539 121.294 122.820 0.022 0.000 2.167 231 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 231 A C 1.815 179.410 177.584 0.019 0.000 1.151 231 A CA 1.253 53.304 52.037 0.023 0.000 0.735 231 A CB -0.996 18.021 19.000 0.028 0.000 0.802 231 A HN 1.911 nan 8.150 nan 0.000 0.467 232 G N -0.850 107.958 108.800 0.014 0.000 2.225 232 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.264 232 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.264 232 G C 0.160 175.064 174.900 0.006 0.000 1.060 232 G CA 0.584 45.690 45.100 0.010 0.000 0.833 232 G HN 1.752 nan 8.290 nan 0.000 0.498 233 V N -3.550 116.367 119.914 0.005 0.000 2.864 233 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 233 V C 0.293 176.383 176.094 -0.006 0.000 1.073 233 V CA -1.845 60.456 62.300 0.001 0.000 0.956 233 V CB 1.625 33.452 31.823 0.007 0.000 1.023 233 V HN 0.426 nan 8.190 nan 0.000 0.435 234 R N 2.574 123.068 120.500 -0.011 0.000 2.573 234 R HA 0.488 4.827 4.340 -0.000 0.000 0.272 234 R C -1.989 174.295 176.300 -0.026 0.000 1.009 234 R CA -1.718 54.371 56.100 -0.019 0.000 1.059 234 R CB 0.654 30.943 30.300 -0.019 0.000 1.112 234 R HN 0.424 nan 8.270 nan 0.000 0.517 235 P HA -0.253 nan 4.420 nan 0.000 0.216 235 P C 0.518 177.789 177.300 -0.049 0.000 1.157 235 P CA 1.564 64.629 63.100 -0.058 0.000 0.880 235 P CB 0.033 31.692 31.700 -0.069 0.000 0.791 236 D N -0.698 119.679 120.400 -0.038 0.000 2.309 236 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 236 D C 1.581 177.869 176.300 -0.020 0.000 0.968 236 D CA 1.143 55.125 54.000 -0.030 0.000 0.882 236 D CB -1.032 39.753 40.800 -0.025 0.000 0.918 236 D HN 0.306 nan 8.370 nan 0.000 0.503 237 Q N -0.721 119.069 119.800 -0.017 0.000 2.392 237 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 237 Q C 0.095 176.096 176.000 0.001 0.000 0.917 237 Q CA -0.166 55.632 55.803 -0.008 0.000 0.939 237 Q CB 0.617 29.351 28.738 -0.007 0.000 1.063 237 Q HN 0.260 nan 8.270 nan 0.000 0.516 238 I N 1.967 122.537 120.570 -0.000 0.000 2.379 238 I HA -0.030 4.139 4.170 -0.000 0.000 0.290 238 I C 0.505 176.639 176.117 0.028 0.000 1.063 238 I CA 0.358 61.670 61.300 0.020 0.000 1.351 238 I CB 0.820 38.831 38.000 0.018 0.000 1.410 238 I HN 0.077 nan 8.210 nan 0.000 0.505 239 D N 5.010 125.434 120.400 0.039 0.000 2.262 239 D HA 0.034 4.674 4.640 -0.000 0.000 0.212 239 D C 0.410 176.746 176.300 0.060 0.000 0.964 239 D CA 1.077 55.100 54.000 0.038 0.000 0.875 239 D CB 0.746 41.564 40.800 0.029 0.000 0.996 239 D HN 0.229 nan 8.370 nan 0.000 0.497 240 V N 1.710 121.672 119.914 0.080 0.000 2.443 240 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 240 V C -0.744 175.455 176.094 0.175 0.000 1.021 240 V CA -0.945 61.415 62.300 0.100 0.000 0.848 240 V CB 1.941 33.801 31.823 0.062 0.000 0.998 240 V HN -0.024 nan 8.190 nan 0.000 0.424 241 F N 5.187 125.140 119.950 0.005 0.000 2.411 241 F HA 0.639 5.165 4.527 -0.001 0.000 0.350 241 F C -0.132 175.673 175.800 0.009 0.000 1.114 241 F CA -0.458 57.547 58.000 0.007 0.000 1.135 241 F CB 1.258 40.258 39.000 -0.001 0.000 1.120 241 F HN 0.283 nan 8.300 nan 0.000 0.495 242 V N 8.141 127.802 119.914 -0.421 0.000 2.320 242 V HA 0.261 4.381 4.120 -0.000 0.000 0.268 242 V C -2.233 173.490 176.094 -0.618 0.000 1.021 242 V CA -1.491 60.536 62.300 -0.454 0.000 0.813 242 V CB 0.631 32.346 31.823 -0.180 0.000 1.054 242 V HN 0.580 nan 8.190 nan 0.000 0.444 243 P HA 0.191 nan 4.420 nan 0.000 0.277 243 P C -0.288 176.884 177.300 -0.213 0.000 1.240 243 P CA -0.305 62.501 63.100 -0.491 0.000 0.798 243 P CB 0.727 32.166 31.700 -0.435 0.000 0.979 244 H N 1.889 120.854 119.070 -0.175 0.000 3.064 244 H HA -0.039 4.517 4.556 -0.001 0.000 0.329 244 H C 0.367 175.506 175.328 -0.315 0.000 1.020 244 H CA 0.731 56.593 56.048 -0.310 0.000 1.402 244 H CB 0.274 29.712 29.762 -0.541 0.000 1.379 244 H HN 0.168 nan 8.280 nan 0.000 0.594 245 Q N 4.844 124.073 119.800 -0.951 0.000 3.026 245 Q HA 0.163 4.502 4.340 -0.000 0.000 0.258 245 Q C 0.610 176.246 176.000 -0.606 0.000 1.388 245 Q CA 0.428 55.873 55.803 -0.596 0.000 1.000 245 Q CB 0.624 29.117 28.738 -0.410 0.000 1.634 245 Q HN 0.779 nan 8.270 nan 0.000 0.571 246 A N 2.252 124.851 122.820 -0.368 0.000 1.911 246 A HA 0.033 4.352 4.320 -0.000 0.000 0.212 246 A C 0.765 178.319 177.584 -0.051 0.000 1.189 246 A CA 0.853 52.825 52.037 -0.109 0.000 0.639 246 A CB 0.333 19.411 19.000 0.130 0.000 0.839 246 A HN 0.590 nan 8.150 nan 0.000 0.449 247 N N -2.620 116.061 118.700 -0.031 0.000 4.383 247 N HA 0.098 4.838 4.740 -0.000 0.000 0.183 247 N C 0.182 175.670 175.510 -0.036 0.000 1.040 247 N CA 0.445 53.489 53.050 -0.010 0.000 1.126 247 N CB 0.377 38.888 38.487 0.040 0.000 1.593 247 N HN -0.125 nan 8.380 nan 0.000 0.856 248 S N 1.753 117.421 115.700 -0.053 0.000 2.383 248 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 248 S C 1.699 176.263 174.600 -0.059 0.000 1.030 248 S CA 1.124 59.286 58.200 -0.062 0.000 1.002 248 S CB -0.169 62.979 63.200 -0.086 0.000 0.829 248 S HN 0.549 nan 8.310 nan 0.000 0.467 249 R N 1.291 121.760 120.500 -0.051 0.000 2.080 249 R HA 0.029 4.369 4.340 -0.000 0.000 0.236 249 R C 2.152 178.379 176.300 -0.122 0.000 1.137 249 R CA 1.416 57.502 56.100 -0.024 0.000 0.943 249 R CB -0.984 29.383 30.300 0.112 0.000 0.846 249 R HN 0.431 nan 8.270 nan 0.000 0.431 250 I N 0.950 121.347 120.570 -0.288 0.000 2.151 250 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 250 I C 1.619 177.603 176.117 -0.222 0.000 1.080 250 I CA 1.496 62.507 61.300 -0.481 0.000 1.339 250 I CB -0.457 37.259 38.000 -0.473 0.000 1.039 250 I HN 0.232 nan 8.210 nan 0.000 0.409 251 N N 0.738 119.391 118.700 -0.077 0.000 2.166 251 N HA -0.172 4.567 4.740 -0.000 0.000 0.186 251 N C 1.735 177.282 175.510 0.062 0.000 1.019 251 N CA 1.263 54.334 53.050 0.036 0.000 0.856 251 N CB -0.328 38.180 38.487 0.034 0.000 0.993 251 N HN 0.470 nan 8.380 nan 0.000 0.426 252 E N 0.726 120.930 120.200 0.007 0.000 2.118 252 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 252 E C 1.965 178.560 176.600 -0.009 0.000 0.992 252 E CA 0.632 57.037 56.400 0.008 0.000 0.804 252 E CB -0.110 29.585 29.700 -0.008 0.000 0.741 252 E HN 0.309 nan 8.360 nan 0.000 0.458 253 L N 0.524 121.723 121.223 -0.039 0.000 2.141 253 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 253 L C 2.344 179.177 176.870 -0.062 0.000 1.094 253 L CA 0.657 55.471 54.840 -0.042 0.000 0.763 253 L CB -0.324 41.697 42.059 -0.064 0.000 0.908 253 L HN 0.200 nan 8.230 nan 0.000 0.437 254 L N -1.024 120.158 121.223 -0.068 0.000 2.027 254 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 254 L C 2.599 179.383 176.870 -0.143 0.000 1.074 254 L CA 0.857 55.652 54.840 -0.076 0.000 0.745 254 L CB -0.567 41.528 42.059 0.059 0.000 0.898 254 L HN 0.040 nan 8.230 nan 0.000 0.433 255 V N 0.143 120.014 119.914 -0.072 0.000 2.252 255 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 255 V C 2.613 178.625 176.094 -0.137 0.000 1.056 255 V CA 2.003 64.221 62.300 -0.137 0.000 1.022 255 V CB -0.457 31.371 31.823 0.007 0.000 0.641 255 V HN 0.346 nan 8.190 nan 0.000 0.445 256 K N 0.437 120.790 120.400 -0.078 0.000 2.025 256 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 256 K C 2.110 178.663 176.600 -0.079 0.000 1.049 256 K CA 1.502 57.751 56.287 -0.063 0.000 0.933 256 K CB -0.604 31.877 32.500 -0.032 0.000 0.714 256 K HN 0.449 nan 8.250 nan 0.000 0.438 257 N N 0.484 119.134 118.700 -0.084 0.000 2.104 257 N HA -0.165 4.574 4.740 -0.000 0.000 0.190 257 N C 1.522 176.960 175.510 -0.120 0.000 1.024 257 N CA 1.211 54.210 53.050 -0.084 0.000 0.853 257 N CB -0.038 38.405 38.487 -0.075 0.000 1.008 257 N HN 0.187 nan 8.380 nan 0.000 0.424 258 L N 0.762 121.876 121.223 -0.182 0.000 2.465 258 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 258 L C 0.303 177.070 176.870 -0.172 0.000 1.145 258 L CA 0.367 55.074 54.840 -0.221 0.000 0.834 258 L CB -0.158 41.663 42.059 -0.396 0.000 0.944 258 L HN 0.192 nan 8.230 nan 0.000 0.451 259 Q N 0.268 119.986 119.800 -0.136 0.000 2.463 259 Q HA -0.193 4.147 4.340 -0.000 0.000 0.299 259 Q C -0.276 175.663 176.000 -0.101 0.000 1.353 259 Q CA 0.802 56.546 55.803 -0.098 0.000 0.828 259 Q CB -2.178 26.514 28.738 -0.077 0.000 1.157 259 Q HN 0.464 nan 8.270 nan 0.000 0.436 260 L N 0.006 121.154 121.223 -0.126 0.000 2.466 260 L HA 0.262 4.601 4.340 -0.000 0.000 0.257 260 L C 1.454 178.286 176.870 -0.062 0.000 1.189 260 L CA -0.441 54.335 54.840 -0.106 0.000 0.813 260 L CB 0.284 42.262 42.059 -0.135 0.000 1.118 260 L HN 0.061 nan 8.230 nan 0.000 0.471 261 R N 1.059 121.533 120.500 -0.042 0.000 2.698 261 R HA 0.012 4.352 4.340 -0.000 0.000 0.266 261 R C -1.728 174.560 176.300 -0.020 0.000 1.026 261 R CA -1.174 54.910 56.100 -0.026 0.000 1.102 261 R CB -0.146 30.145 30.300 -0.016 0.000 0.978 261 R HN 0.353 nan 8.270 nan 0.000 0.436 262 P HA -0.062 nan 4.420 nan 0.000 0.296 262 P C -0.725 176.574 177.300 -0.002 0.000 1.447 262 P CA 0.821 63.915 63.100 -0.010 0.000 0.750 262 P CB -0.136 31.559 31.700 -0.009 0.000 1.451 263 A N -2.643 120.185 122.820 0.013 0.000 2.435 263 A HA -0.118 4.202 4.320 -0.000 0.000 0.686 263 A C -0.071 177.541 177.584 0.046 0.000 0.138 263 A CA -0.311 51.743 52.037 0.028 0.000 0.024 263 A CB -1.407 17.606 19.000 0.022 0.000 3.974 263 A HN 0.009 nan 8.150 nan 0.000 0.548 264 V N 2.772 122.720 119.914 0.057 0.000 2.432 264 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 264 V C 0.501 176.646 176.094 0.087 0.000 1.043 264 V CA -0.286 62.047 62.300 0.057 0.000 0.925 264 V CB 1.356 33.203 31.823 0.040 0.000 0.985 264 V HN 1.141 nan 8.190 nan 0.000 0.466 265 V N 4.238 124.198 119.914 0.076 0.000 2.409 265 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 265 V C 0.560 176.660 176.094 0.010 0.000 1.020 265 V CA -0.782 61.573 62.300 0.091 0.000 0.848 265 V CB 1.660 33.569 31.823 0.143 0.000 0.990 265 V HN 1.014 nan 8.190 nan 0.000 0.430 266 A N 3.869 126.655 122.820 -0.056 0.000 2.524 266 A HA 0.248 4.568 4.320 -0.000 0.000 0.250 266 A C 0.667 178.195 177.584 -0.094 0.000 1.078 266 A CA 0.285 52.267 52.037 -0.093 0.000 0.761 266 A CB -0.233 18.674 19.000 -0.155 0.000 1.012 266 A HN 0.928 nan 8.150 nan 0.000 0.500 267 N N 2.009 120.670 118.700 -0.065 0.000 2.622 267 N HA 0.013 4.753 4.740 -0.000 0.000 0.304 267 N C -0.138 175.338 175.510 -0.057 0.000 1.844 267 N CA -0.139 52.876 53.050 -0.059 0.000 0.886 267 N CB 0.499 38.970 38.487 -0.027 0.000 1.366 267 N HN 0.722 nan 8.380 nan 0.000 0.491 268 D N 0.800 121.155 120.400 -0.075 0.000 2.310 268 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 268 D C 1.739 178.000 176.300 -0.065 0.000 0.965 268 D CA 0.430 54.394 54.000 -0.060 0.000 0.879 268 D CB 0.120 40.872 40.800 -0.081 0.000 0.921 268 D HN 0.541 nan 8.370 nan 0.000 0.510 269 I N 0.270 120.786 120.570 -0.090 0.000 2.423 269 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 269 I C 2.102 178.167 176.117 -0.086 0.000 1.151 269 I CA 1.064 62.311 61.300 -0.087 0.000 1.421 269 I CB -0.058 37.883 38.000 -0.099 0.000 1.079 269 I HN 0.092 nan 8.210 nan 0.000 0.431 270 E N 0.027 120.152 120.200 -0.126 0.000 2.097 270 E HA -0.271 4.078 4.350 -0.000 0.000 0.196 270 E C 0.902 177.171 176.600 -0.552 0.000 1.000 270 E CA 1.486 57.705 56.400 -0.302 0.000 0.804 270 E CB 0.068 29.558 29.700 -0.351 0.000 0.740 270 E HN 0.616 nan 8.360 nan 0.000 0.454 271 H N -2.222 116.842 119.070 -0.011 0.000 2.767 271 H HA 0.235 4.791 4.556 -0.001 0.000 0.260 271 H C 0.182 175.498 175.328 -0.020 0.000 1.172 271 H CA 0.210 56.244 56.048 -0.023 0.000 1.048 271 H CB 1.285 31.025 29.762 -0.036 0.000 1.697 271 H HN 0.067 nan 8.280 nan 0.000 0.606 272 T N -1.195 113.384 114.554 0.042 0.000 2.993 272 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 272 T C 1.231 175.948 174.700 0.029 0.000 0.939 272 T CA 0.378 62.496 62.100 0.029 0.000 0.886 272 T CB 1.479 70.346 68.868 -0.002 0.000 1.209 272 T HN 0.602 nan 8.240 nan 0.000 0.518 273 G N 2.842 111.647 108.800 0.008 0.000 2.622 273 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.272 273 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.272 273 G C -0.275 174.604 174.900 -0.035 0.000 1.308 273 G CA -0.164 44.940 45.100 0.008 0.000 0.919 273 G HN 0.504 nan 8.290 nan 0.000 0.565 274 N N 1.068 119.736 118.700 -0.053 0.000 2.437 274 N HA 0.366 5.106 4.740 -0.000 0.000 0.243 274 N C 1.173 176.732 175.510 0.082 0.000 1.041 274 N CA 0.602 53.600 53.050 -0.087 0.000 0.940 274 N CB 0.526 38.885 38.487 -0.212 0.000 1.133 274 N HN 0.915 nan 8.380 nan 0.000 0.506 275 T N 0.376 114.967 114.554 0.061 0.000 3.258 275 T HA 0.158 4.507 4.350 -0.000 0.000 0.263 275 T C 1.023 175.829 174.700 0.176 0.000 0.983 275 T CA -0.196 61.980 62.100 0.127 0.000 0.907 275 T CB -0.187 68.716 68.868 0.058 0.000 1.096 275 T HN 0.415 nan 8.240 nan 0.000 0.556 276 S N 1.849 117.728 115.700 0.299 0.000 4.137 276 S HA -0.402 4.068 4.470 -0.000 0.000 0.541 276 S C 1.994 176.749 174.600 0.258 0.000 1.855 276 S CA 1.932 60.340 58.200 0.347 0.000 4.197 276 S CB -1.612 61.735 63.200 0.244 0.000 0.627 276 S HN 1.404 nan 8.310 nan 0.000 0.490 277 A N 0.736 123.653 122.820 0.161 0.000 2.178 277 A HA 0.370 4.689 4.320 -0.000 0.000 0.218 277 A C 2.275 179.928 177.584 0.115 0.000 1.157 277 A CA 2.090 54.220 52.037 0.155 0.000 0.689 277 A CB -0.980 18.107 19.000 0.146 0.000 0.787 277 A HN 1.441 nan 8.150 nan 0.000 0.465 278 A N -1.267 121.593 122.820 0.068 0.000 2.072 278 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 278 A C 2.271 179.793 177.584 -0.103 0.000 1.156 278 A CA 1.266 53.295 52.037 -0.014 0.000 0.701 278 A CB -0.488 18.521 19.000 0.015 0.000 0.816 278 A HN 0.382 nan 8.150 nan 0.000 0.458 279 S N 0.227 115.891 115.700 -0.061 0.000 2.363 279 S HA -0.176 4.294 4.470 -0.000 0.000 0.218 279 S C 1.849 176.316 174.600 -0.222 0.000 1.035 279 S CA 1.643 59.756 58.200 -0.144 0.000 1.043 279 S CB -0.473 62.582 63.200 -0.241 0.000 0.986 279 S HN 0.550 nan 8.310 nan 0.000 0.423 280 I N 2.509 122.935 120.570 -0.241 0.000 2.074 280 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 280 I C -0.720 175.128 176.117 -0.449 0.000 1.037 280 I CA 1.677 62.785 61.300 -0.320 0.000 1.301 280 I CB -1.671 36.186 38.000 -0.238 0.000 1.016 280 I HN 0.329 nan 8.210 nan 0.000 0.400 281 P HA -0.148 nan 4.420 nan 0.000 0.218 281 P C 2.019 179.170 177.300 -0.249 0.000 1.149 281 P CA 1.566 64.338 63.100 -0.547 0.000 0.817 281 P CB -0.081 31.205 31.700 -0.691 0.000 0.785 282 L N -0.673 120.421 121.223 -0.215 0.000 2.083 282 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 282 L C 2.734 179.538 176.870 -0.110 0.000 1.083 282 L CA 1.493 56.260 54.840 -0.122 0.000 0.752 282 L CB -0.996 41.004 42.059 -0.099 0.000 0.899 282 L HN -0.032 nan 8.230 nan 0.000 0.433 283 A N -0.085 122.648 122.820 -0.144 0.000 1.841 283 A HA -0.235 4.085 4.320 -0.000 0.000 0.214 283 A C 2.295 179.823 177.584 -0.093 0.000 1.195 283 A CA 1.599 53.562 52.037 -0.123 0.000 0.611 283 A CB -0.501 18.404 19.000 -0.158 0.000 0.835 283 A HN 0.290 nan 8.150 nan 0.000 0.443 284 M N -0.361 119.177 119.600 -0.103 0.000 2.103 284 M HA -0.297 4.183 4.480 -0.000 0.000 0.255 284 M C 2.509 178.787 176.300 -0.036 0.000 1.074 284 M CA 1.857 57.123 55.300 -0.058 0.000 1.090 284 M CB -0.677 31.895 32.600 -0.047 0.000 1.325 284 M HN 0.530 nan 8.290 nan 0.000 0.403 285 A N -0.274 122.520 122.820 -0.043 0.000 1.877 285 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 285 A C 2.116 179.689 177.584 -0.018 0.000 1.186 285 A CA 1.746 53.769 52.037 -0.022 0.000 0.620 285 A CB -0.751 18.236 19.000 -0.021 0.000 0.822 285 A HN 0.513 nan 8.150 nan 0.000 0.443 286 E N 0.317 120.501 120.200 -0.028 0.000 2.058 286 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 286 E C 2.021 178.614 176.600 -0.011 0.000 0.997 286 E CA 1.554 57.943 56.400 -0.018 0.000 0.801 286 E CB -0.316 29.370 29.700 -0.024 0.000 0.746 286 E HN 0.639 nan 8.360 nan 0.000 0.450 287 L N 0.362 121.576 121.223 -0.016 0.000 2.046 287 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 287 L C 2.821 179.691 176.870 -0.000 0.000 1.077 287 L CA 0.792 55.628 54.840 -0.007 0.000 0.747 287 L CB -0.435 41.619 42.059 -0.009 0.000 0.896 287 L HN 0.152 nan 8.230 nan 0.000 0.432 288 L N -0.834 120.388 121.223 -0.000 0.000 1.994 288 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 288 L C 2.676 179.549 176.870 0.005 0.000 1.071 288 L CA 1.655 56.498 54.840 0.005 0.000 0.745 288 L CB -0.871 41.193 42.059 0.008 0.000 0.892 288 L HN 0.238 nan 8.230 nan 0.000 0.431 289 T N -1.224 113.331 114.554 0.003 0.000 2.699 289 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 289 T C 1.745 176.446 174.700 0.002 0.000 1.036 289 T CA 2.039 64.141 62.100 0.003 0.000 1.147 289 T CB -0.442 68.426 68.868 0.000 0.000 0.862 289 T HN 0.564 nan 8.240 nan 0.000 0.446 290 T N -1.037 113.518 114.554 0.002 0.000 3.148 290 T HA 0.338 4.688 4.350 -0.000 0.000 0.253 290 T C 1.718 176.421 174.700 0.005 0.000 1.134 290 T CA 0.742 62.843 62.100 0.003 0.000 1.051 290 T CB -0.377 68.495 68.868 0.006 0.000 0.959 290 T HN 0.558 nan 8.240 nan 0.000 0.525 291 G N 0.780 109.583 108.800 0.006 0.000 2.179 291 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 291 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 291 G C 0.958 175.864 174.900 0.009 0.000 1.010 291 G CA 0.146 45.250 45.100 0.007 0.000 0.736 291 G HN 1.066 nan 8.290 nan 0.000 0.513 292 A N -1.046 121.779 122.820 0.009 0.000 1.975 292 A HA 0.730 5.050 4.320 -0.000 0.000 0.215 292 A C 1.641 179.233 177.584 0.013 0.000 1.170 292 A CA 2.016 54.059 52.037 0.011 0.000 0.656 292 A CB 0.013 19.020 19.000 0.011 0.000 0.821 292 A HN 2.052 nan 8.150 nan 0.000 0.449 293 A N -0.575 122.252 122.820 0.012 0.000 2.322 293 A HA 0.725 5.044 4.320 -0.000 0.000 0.327 293 A C -0.395 177.198 177.584 0.015 0.000 1.134 293 A CA -0.639 51.408 52.037 0.016 0.000 0.831 293 A CB 0.883 19.892 19.000 0.015 0.000 1.288 293 A HN 0.244 nan 8.150 nan 0.000 0.472 294 K N 0.844 121.255 120.400 0.018 0.000 2.378 294 K HA 0.504 4.824 4.320 -0.000 0.000 0.252 294 K C -2.917 173.696 176.600 0.022 0.000 0.931 294 K CA -1.934 54.364 56.287 0.018 0.000 0.794 294 K CB 2.029 34.538 32.500 0.016 0.000 1.181 294 K HN 0.329 nan 8.250 nan 0.000 0.425 295 P HA -0.066 nan 4.420 nan 0.000 0.261 295 P C 0.534 177.853 177.300 0.031 0.000 1.183 295 P CA 1.149 64.266 63.100 0.028 0.000 0.761 295 P CB 0.499 32.216 31.700 0.028 0.000 0.785 296 G N 2.335 111.157 108.800 0.036 0.000 2.217 296 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 296 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 296 G C 0.104 175.022 174.900 0.030 0.000 0.990 296 G CA -0.307 44.815 45.100 0.037 0.000 0.627 296 G HN 0.488 nan 8.290 nan 0.000 0.522 297 D N 0.473 120.891 120.400 0.029 0.000 2.548 297 D HA 0.270 4.910 4.640 -0.000 0.000 0.231 297 D C 0.771 177.092 176.300 0.035 0.000 1.142 297 D CA -0.061 53.956 54.000 0.028 0.000 0.866 297 D CB 0.703 41.521 40.800 0.029 0.000 1.190 297 D HN 0.225 nan 8.370 nan 0.000 0.469 298 L N 2.013 123.256 121.223 0.033 0.000 2.410 298 L HA 0.384 4.723 4.340 -0.000 0.000 0.273 298 L C -0.167 176.737 176.870 0.055 0.000 1.152 298 L CA -0.052 54.812 54.840 0.040 0.000 0.855 298 L CB 0.382 42.459 42.059 0.030 0.000 1.129 298 L HN 0.416 nan 8.230 nan 0.000 0.463 299 A N 5.134 127.995 122.820 0.068 0.000 2.401 299 A HA 0.727 5.046 4.320 -0.000 0.000 0.310 299 A C -1.614 176.038 177.584 0.114 0.000 1.075 299 A CA -0.614 51.477 52.037 0.090 0.000 0.746 299 A CB 1.444 20.490 19.000 0.078 0.000 1.277 299 A HN 0.642 nan 8.150 nan 0.000 0.425 300 L N 2.451 123.778 121.223 0.174 0.000 2.325 300 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 300 L C -1.385 175.618 176.870 0.222 0.000 1.004 300 L CA -0.252 54.719 54.840 0.218 0.000 0.823 300 L CB 1.018 43.239 42.059 0.270 0.000 1.236 300 L HN 0.580 nan 8.230 nan 0.000 0.415 301 L N 6.630 127.950 121.223 0.161 0.000 2.313 301 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 301 L C -0.652 176.311 176.870 0.156 0.000 1.013 301 L CA -0.462 54.450 54.840 0.120 0.000 0.816 301 L CB 1.538 43.687 42.059 0.148 0.000 1.236 301 L HN 0.535 nan 8.230 nan 0.000 0.419 302 I N 2.533 123.190 120.570 0.145 0.000 2.411 302 I HA 0.411 4.580 4.170 -0.000 0.000 0.284 302 I C 0.401 176.665 176.117 0.244 0.000 1.012 302 I CA -0.363 61.064 61.300 0.211 0.000 1.119 302 I CB 1.952 40.112 38.000 0.268 0.000 1.261 302 I HN 0.660 nan 8.210 nan 0.000 0.448 303 G N 6.076 115.020 108.800 0.240 0.000 2.332 303 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 303 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 303 G C -1.316 173.753 174.900 0.282 0.000 1.123 303 G CA -0.233 44.981 45.100 0.190 0.000 0.873 303 G HN 0.628 nan 8.290 nan 0.000 0.460 304 Y N 0.120 120.440 120.300 0.034 0.000 2.552 304 Y HA 0.830 5.380 4.550 -0.001 0.000 0.337 304 Y C 0.294 176.224 175.900 0.050 0.000 1.094 304 Y CA -0.747 57.455 58.100 0.171 0.000 1.028 304 Y CB 1.512 40.066 38.460 0.156 0.000 1.321 304 Y HN 1.161 nan 8.280 nan 0.000 0.456 305 G N 0.581 109.611 108.800 0.384 0.000 2.513 305 G HA2 0.502 4.461 3.960 -0.000 0.000 0.182 305 G HA3 0.502 4.461 3.960 -0.000 0.000 0.182 305 G C -1.039 173.935 174.900 0.124 0.000 1.190 305 G CA -0.357 44.848 45.100 0.174 0.000 0.987 305 G HN 1.272 nan 8.290 nan 0.000 0.479 306 A N -0.817 122.048 122.820 0.076 0.000 2.429 306 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 306 A C 2.017 179.599 177.584 -0.004 0.000 1.088 306 A CA 2.175 54.230 52.037 0.031 0.000 0.784 306 A CB -0.536 18.487 19.000 0.039 0.000 1.038 306 A HN 2.873 nan 8.150 nan 0.000 0.501 307 G N -1.162 107.615 108.800 -0.039 0.000 2.302 307 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.263 307 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.263 307 G C 0.487 175.320 174.900 -0.113 0.000 0.995 307 G CA 0.222 45.289 45.100 -0.056 0.000 0.622 307 G HN 1.815 nan 8.290 nan 0.000 0.538 308 L N -0.434 120.680 121.223 -0.181 0.000 3.295 308 L HA -0.140 4.200 4.340 -0.000 0.000 0.686 308 L C -0.169 176.671 176.870 -0.050 0.000 1.088 308 L CA 0.915 55.521 54.840 -0.391 0.000 1.255 308 L CB -1.845 39.795 42.059 -0.698 0.000 1.713 308 L HN 0.527 nan 8.230 nan 0.000 0.868 309 S N 1.827 117.626 115.700 0.165 0.000 2.538 309 S HA 0.798 5.268 4.470 -0.000 0.000 0.288 309 S C -0.818 174.069 174.600 0.479 0.000 1.108 309 S CA -0.686 57.674 58.200 0.267 0.000 0.971 309 S CB 2.216 65.537 63.200 0.201 0.000 1.041 309 S HN 0.406 nan 8.310 nan 0.000 0.483 310 Y N -0.162 120.368 120.300 0.385 0.000 2.442 310 Y HA 0.901 5.451 4.550 -0.000 0.000 0.344 310 Y C -0.716 175.213 175.900 0.050 0.000 0.976 310 Y CA -1.399 56.859 58.100 0.264 0.000 1.040 310 Y CB 0.928 39.529 38.460 0.236 0.000 1.228 310 Y HN 0.720 nan 8.280 nan 0.000 0.451 311 A N 2.571 125.434 122.820 0.072 0.000 2.393 311 A HA 0.999 5.318 4.320 -0.000 0.000 0.306 311 A C -1.283 176.328 177.584 0.045 0.000 1.050 311 A CA -0.292 51.640 52.037 -0.175 0.000 0.724 311 A CB 1.152 19.799 19.000 -0.589 0.000 1.248 311 A HN 1.738 nan 8.150 nan 0.000 0.424 312 A N 2.157 125.006 122.820 0.049 0.000 2.520 312 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 312 A C -1.036 176.583 177.584 0.058 0.000 1.051 312 A CA -0.545 51.548 52.037 0.094 0.000 0.690 312 A CB 1.576 20.657 19.000 0.135 0.000 1.281 312 A HN 1.317 nan 8.150 nan 0.000 0.402 313 Q N 0.756 120.600 119.800 0.073 0.000 2.511 313 Q HA 0.676 5.016 4.340 -0.000 0.000 0.289 313 Q C -1.700 174.347 176.000 0.079 0.000 1.021 313 Q CA -0.840 54.998 55.803 0.059 0.000 0.785 313 Q CB 1.413 30.170 28.738 0.032 0.000 1.472 313 Q HN 0.570 nan 8.270 nan 0.000 0.411 314 V N 1.218 121.171 119.914 0.065 0.000 2.481 314 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 314 V C 0.339 176.470 176.094 0.062 0.000 1.042 314 V CA -0.447 61.894 62.300 0.069 0.000 0.928 314 V CB 1.172 33.029 31.823 0.055 0.000 0.986 314 V HN 0.671 nan 8.190 nan 0.000 0.462 315 V N 2.668 122.624 119.914 0.070 0.000 3.181 315 V HA 0.698 4.817 4.120 -0.000 0.000 0.308 315 V C -0.084 176.048 176.094 0.064 0.000 1.214 315 V CA -0.998 61.342 62.300 0.067 0.000 1.053 315 V CB 2.135 34.006 31.823 0.079 0.000 1.069 315 V HN 0.703 nan 8.190 nan 0.000 0.441 316 R N 0.120 120.657 120.500 0.061 0.000 1.177 316 R HA 0.459 4.799 4.340 -0.000 0.000 0.084 316 R C 0.271 176.606 176.300 0.058 0.000 1.117 316 R CA -0.295 55.839 56.100 0.057 0.000 2.033 316 R CB -0.173 30.162 30.300 0.057 0.000 0.945 316 R HN 0.885 nan 8.270 nan 0.000 0.717 317 K N 0.000 120.420 120.400 0.034 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.303 56.287 0.027 0.000 0.838 317 K CB 0.000 32.514 32.500 0.023 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543