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 2if2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRIGLTGNIG CGKSTVAQXF RELGAYVLDA DKLIHSFYRK GHPVYEEVVK DATA SEQUENCE TFGKGILDEE GNIDRKKLAD IVFKDEEKLR KLEEITHRAL YKEIEKITKN DATA SEQUENCE LSEDTLFILE ASLLVEKGTY KNYDKLIVVY APYEVCKERA IKRGXSEEDF DATA SEQUENCE ERRWKKQXPI EEKVKYADYV IDNSGSIEET YKQVKKVYEE LTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.701 176.600 0.168 0.000 0.988 2 K CA 0.000 56.345 56.287 0.096 0.000 0.838 2 K CB 0.000 32.547 32.500 0.078 0.000 1.064 3 R N 2.891 123.521 120.500 0.218 0.000 2.346 3 R HA 0.532 4.873 4.340 0.001 0.000 0.311 3 R C -0.232 176.286 176.300 0.364 0.000 0.983 3 R CA -0.563 55.770 56.100 0.388 0.000 0.880 3 R CB 0.877 31.481 30.300 0.506 0.000 1.100 3 R HN 0.290 nan 8.270 nan 0.000 0.453 4 I N 1.363 122.069 120.570 0.227 0.000 2.474 4 I HA 0.442 4.612 4.170 0.001 0.000 0.294 4 I C 0.719 176.740 176.117 -0.161 0.000 1.005 4 I CA -1.083 60.263 61.300 0.076 0.000 1.113 4 I CB 1.677 39.645 38.000 -0.053 0.000 1.289 4 I HN 0.673 nan 8.210 nan 0.000 0.436 5 G N 6.027 114.707 108.800 -0.200 0.000 2.322 5 G HA2 0.560 4.520 3.960 0.001 0.000 0.309 5 G HA3 0.560 4.520 3.960 0.001 0.000 0.309 5 G C -0.925 173.828 174.900 -0.245 0.000 1.121 5 G CA -0.417 44.398 45.100 -0.474 0.000 0.886 5 G HN 0.509 nan 8.290 nan 0.000 0.447 6 L N 2.717 123.776 121.223 -0.274 0.000 2.319 6 L HA 0.645 4.985 4.340 0.001 0.000 0.281 6 L C -0.068 176.728 176.870 -0.123 0.000 1.005 6 L CA -0.354 54.381 54.840 -0.175 0.000 0.828 6 L CB 1.925 43.860 42.059 -0.207 0.000 1.227 6 L HN 0.653 nan 8.230 nan 0.000 0.415 7 T N 2.561 117.075 114.554 -0.068 0.000 2.804 7 T HA 0.941 5.291 4.350 0.001 0.000 0.290 7 T C -0.509 174.172 174.700 -0.030 0.000 1.099 7 T CA 0.049 62.114 62.100 -0.059 0.000 1.011 7 T CB 2.147 70.973 68.868 -0.070 0.000 1.291 7 T HN 0.859 nan 8.240 nan 0.000 0.523 8 G N 1.287 110.058 108.800 -0.047 0.000 2.322 8 G HA2 0.397 4.357 3.960 0.001 0.000 0.295 8 G HA3 0.397 4.357 3.960 0.001 0.000 0.295 8 G C -1.876 172.975 174.900 -0.082 0.000 1.369 8 G CA -0.817 44.263 45.100 -0.033 0.000 0.821 8 G HN 0.750 nan 8.290 nan 0.000 0.536 9 N N -0.614 118.029 118.700 -0.096 0.000 2.458 9 N HA 0.461 5.201 4.740 0.001 0.000 0.271 9 N C 0.344 175.854 175.510 0.000 0.000 1.210 9 N CA -0.700 52.235 53.050 -0.192 0.000 0.978 9 N CB 1.628 39.788 38.487 -0.545 0.000 1.206 9 N HN 0.682 nan 8.380 nan 0.000 0.536 10 I N 0.174 120.758 120.570 0.024 0.000 2.752 10 I HA 0.115 4.285 4.170 0.001 0.000 0.289 10 I C 1.106 177.431 176.117 0.346 0.000 1.197 10 I CA 1.005 62.391 61.300 0.143 0.000 1.432 10 I CB -0.303 37.754 38.000 0.096 0.000 1.359 10 I HN 0.817 nan 8.210 nan 0.000 0.571 11 G N 4.507 113.452 108.800 0.241 0.000 2.175 11 G HA2 -0.264 3.696 3.960 0.001 0.000 0.244 11 G HA3 -0.264 3.696 3.960 0.001 0.000 0.244 11 G C 0.646 175.637 174.900 0.152 0.000 0.982 11 G CA 0.226 45.460 45.100 0.223 0.000 0.641 11 G HN 0.725 nan 8.290 nan 0.000 0.527 12 C N 0.641 120.026 119.300 0.142 0.000 2.563 12 C HA 0.517 4.977 4.460 0.001 0.000 0.268 12 C C 2.230 177.257 174.990 0.062 0.000 1.365 12 C CA 1.057 60.131 59.018 0.094 0.000 1.754 12 C CB -0.976 26.817 27.740 0.090 0.000 1.932 12 C HN 2.136 nan 8.230 nan 0.000 0.536 13 G N 1.863 110.696 108.800 0.054 0.000 2.289 13 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 13 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 13 G C 0.665 175.589 174.900 0.039 0.000 1.089 13 G CA 0.583 45.705 45.100 0.037 0.000 0.939 13 G HN 0.711 nan 8.290 nan 0.000 0.499 14 K N -0.995 119.427 120.400 0.037 0.000 2.288 14 K HA 0.111 4.432 4.320 0.001 0.000 0.201 14 K C 2.117 178.736 176.600 0.031 0.000 1.048 14 K CA 1.372 57.682 56.287 0.039 0.000 0.956 14 K CB -0.027 32.485 32.500 0.020 0.000 0.746 14 K HN 0.215 nan 8.250 nan 0.000 0.461 15 S N 0.887 116.595 115.700 0.013 0.000 2.489 15 S HA -0.037 4.433 4.470 0.001 0.000 0.228 15 S C 1.667 176.274 174.600 0.011 0.000 0.995 15 S CA 1.045 59.247 58.200 0.003 0.000 0.934 15 S CB -0.094 63.098 63.200 -0.013 0.000 0.771 15 S HN 0.387 nan 8.310 nan 0.000 0.522 16 T N 1.620 116.184 114.554 0.018 0.000 2.942 16 T HA 0.036 4.386 4.350 0.001 0.000 0.265 16 T C 1.884 176.597 174.700 0.023 0.000 1.062 16 T CA 0.675 62.784 62.100 0.015 0.000 1.139 16 T CB -0.105 68.771 68.868 0.014 0.000 0.883 16 T HN 0.152 nan 8.240 nan 0.000 0.468 17 V N 1.644 121.586 119.914 0.047 0.000 2.270 17 V HA -0.116 4.005 4.120 0.001 0.000 0.245 17 V C 2.849 179.032 176.094 0.148 0.000 1.043 17 V CA 1.666 64.012 62.300 0.077 0.000 1.014 17 V CB -1.191 30.720 31.823 0.146 0.000 0.645 17 V HN 0.492 nan 8.190 nan 0.000 0.447 18 A N -0.396 122.508 122.820 0.140 0.000 1.881 18 A HA -0.294 4.026 4.320 0.001 0.000 0.219 18 A C 1.676 179.310 177.584 0.083 0.000 1.215 18 A CA 2.224 54.330 52.037 0.115 0.000 0.648 18 A CB -0.606 18.402 19.000 0.013 0.000 0.832 18 A HN 0.586 nan 8.150 nan 0.000 0.455 22 R N 1.222 121.734 120.500 0.020 0.000 2.080 22 R HA -0.135 4.205 4.340 0.001 0.000 0.236 22 R C 1.566 177.815 176.300 -0.086 0.000 1.137 22 R CA 1.831 57.905 56.100 -0.043 0.000 0.943 22 R CB -0.364 29.900 30.300 -0.060 0.000 0.846 22 R HN 0.218 nan 8.270 nan 0.000 0.431 23 E N 0.856 121.001 120.200 -0.090 0.000 2.160 23 E HA -0.177 4.174 4.350 0.001 0.000 0.195 23 E C 1.975 178.491 176.600 -0.141 0.000 0.991 23 E CA 0.985 57.335 56.400 -0.083 0.000 0.810 23 E CB -0.097 29.578 29.700 -0.042 0.000 0.742 23 E HN 0.402 nan 8.360 nan 0.000 0.466 24 L N -0.884 120.167 121.223 -0.286 0.000 2.478 24 L HA 0.000 4.341 4.340 0.001 0.000 0.223 24 L C 1.660 178.204 176.870 -0.544 0.000 1.140 24 L CA 0.728 55.262 54.840 -0.510 0.000 0.842 24 L CB 0.034 41.528 42.059 -0.942 0.000 0.953 24 L HN 0.309 nan 8.230 nan 0.000 0.452 25 G N -1.130 107.495 108.800 -0.291 0.000 2.617 25 G HA2 -0.191 3.769 3.960 0.001 0.000 0.197 25 G HA3 -0.191 3.769 3.960 0.001 0.000 0.197 25 G C 0.484 175.408 174.900 0.040 0.000 1.017 25 G CA -0.192 44.868 45.100 -0.067 0.000 0.713 25 G HN 0.395 nan 8.290 nan 0.000 0.481 26 A N -0.156 122.665 122.820 0.002 0.000 2.492 26 A HA 0.484 4.804 4.320 0.001 0.000 0.236 26 A C -0.175 177.500 177.584 0.150 0.000 1.078 26 A CA 0.688 52.827 52.037 0.170 0.000 0.773 26 A CB 0.143 19.267 19.000 0.207 0.000 1.023 26 A HN 1.454 nan 8.150 nan 0.000 0.504 27 Y N 2.048 122.382 120.300 0.057 0.000 2.491 27 Y HA 0.489 5.039 4.550 0.001 0.000 0.334 27 Y C -0.618 175.220 175.900 -0.103 0.000 0.969 27 Y CA -0.762 57.363 58.100 0.041 0.000 1.241 27 Y CB 0.840 39.397 38.460 0.163 0.000 1.105 27 Y HN 0.403 nan 8.280 nan 0.000 0.503 28 V N 7.750 127.582 119.914 -0.137 0.000 2.398 28 V HA 0.357 4.477 4.120 0.001 0.000 0.286 28 V C -0.691 175.279 176.094 -0.206 0.000 1.026 28 V CA -0.903 61.287 62.300 -0.184 0.000 0.868 28 V CB 1.364 33.105 31.823 -0.137 0.000 0.982 28 V HN 0.637 nan 8.190 nan 0.000 0.443 29 L N 3.676 124.796 121.223 -0.172 0.000 2.298 29 L HA 0.571 4.911 4.340 0.001 0.000 0.284 29 L C -0.057 176.766 176.870 -0.077 0.000 1.013 29 L CA -0.024 54.787 54.840 -0.048 0.000 0.824 29 L CB 1.378 43.524 42.059 0.145 0.000 1.221 29 L HN 0.676 nan 8.230 nan 0.000 0.418 30 D N 4.357 124.720 120.400 -0.061 0.000 2.441 30 D HA 0.157 4.798 4.640 0.001 0.000 0.243 30 D C 1.038 177.306 176.300 -0.053 0.000 1.257 30 D CA 0.651 54.613 54.000 -0.063 0.000 1.027 30 D CB 1.431 42.197 40.800 -0.055 0.000 1.084 30 D HN 0.782 nan 8.370 nan 0.000 0.514 31 A N 4.122 126.906 122.820 -0.059 0.000 1.933 31 A HA -0.188 4.133 4.320 0.001 0.000 0.218 31 A C 1.800 179.325 177.584 -0.099 0.000 1.175 31 A CA 1.133 53.133 52.037 -0.062 0.000 0.628 31 A CB -0.049 18.924 19.000 -0.045 0.000 0.814 31 A HN 0.509 nan 8.150 nan 0.000 0.444 32 D N -0.606 119.748 120.400 -0.078 0.000 2.178 32 D HA -0.146 4.495 4.640 0.001 0.000 0.201 32 D C 1.868 178.124 176.300 -0.073 0.000 0.980 32 D CA 1.581 55.539 54.000 -0.070 0.000 0.842 32 D CB -0.125 40.640 40.800 -0.059 0.000 0.948 32 D HN 0.582 nan 8.370 nan 0.000 0.472 33 K N 0.161 120.518 120.400 -0.071 0.000 2.167 33 K HA -0.074 4.246 4.320 0.001 0.000 0.203 33 K C 2.022 178.599 176.600 -0.038 0.000 1.052 33 K CA 0.174 56.435 56.287 -0.043 0.000 0.956 33 K CB 0.007 32.481 32.500 -0.043 0.000 0.735 33 K HN -0.052 nan 8.250 nan 0.000 0.451 34 L N 1.475 122.626 121.223 -0.120 0.000 2.005 34 L HA -0.064 4.276 4.340 0.001 0.000 0.207 34 L C 1.743 178.213 176.870 -0.666 0.000 1.072 34 L CA 1.675 56.378 54.840 -0.227 0.000 0.744 34 L CB -0.442 41.519 42.059 -0.162 0.000 0.895 34 L HN 0.205 nan 8.230 nan 0.000 0.433 35 I N -0.619 119.517 120.570 -0.724 0.000 2.502 35 I HA -0.335 3.835 4.170 0.001 0.000 0.258 35 I C 2.403 178.313 176.117 -0.344 0.000 1.172 35 I CA 1.480 62.222 61.300 -0.930 0.000 1.430 35 I CB -0.468 37.328 38.000 -0.341 0.000 1.086 35 I HN 0.493 nan 8.210 nan 0.000 0.440 36 H N 0.783 119.728 119.070 -0.209 0.000 2.395 36 H HA -0.084 4.472 4.556 0.001 0.000 0.299 36 H C 2.267 177.645 175.328 0.084 0.000 1.070 36 H CA 1.502 57.544 56.048 -0.010 0.000 1.356 36 H CB 0.077 29.805 29.762 -0.057 0.000 1.401 36 H HN 0.286 nan 8.280 nan 0.000 0.524 37 S N -0.707 114.986 115.700 -0.011 0.000 2.720 37 S HA -0.003 4.468 4.470 0.001 0.000 0.222 37 S C 1.386 176.065 174.600 0.131 0.000 0.958 37 S CA -0.087 58.142 58.200 0.048 0.000 0.943 37 S CB -1.038 62.234 63.200 0.120 0.000 0.779 37 S HN 0.473 nan 8.310 nan 0.000 0.526 38 F N -0.291 119.531 119.950 -0.214 0.000 2.698 38 F HA 0.214 4.741 4.527 0.001 0.000 0.295 38 F C 0.802 176.375 175.800 -0.378 0.000 1.124 38 F CA -0.291 57.375 58.000 -0.557 0.000 1.426 38 F CB 0.168 38.870 39.000 -0.498 0.000 1.120 38 F HN 0.300 nan 8.300 nan 0.000 0.583 39 Y N 0.314 120.614 120.300 0.001 0.000 2.495 39 Y HA 0.138 4.688 4.550 0.001 0.000 0.293 39 Y C 1.636 177.470 175.900 -0.111 0.000 1.186 39 Y CA -0.566 57.542 58.100 0.013 0.000 1.266 39 Y CB -0.678 37.755 38.460 -0.044 0.000 1.101 39 Y HN -0.087 nan 8.280 nan 0.000 0.517 40 R N 0.699 121.179 120.500 -0.034 0.000 2.234 40 R HA -0.079 4.262 4.340 0.001 0.000 0.209 40 R C 1.217 177.212 176.300 -0.508 0.000 1.077 40 R CA 1.915 57.922 56.100 -0.154 0.000 0.866 40 R CB -0.049 30.235 30.300 -0.027 0.000 0.764 40 R HN 0.165 nan 8.270 nan 0.000 0.459 41 K N -4.042 116.092 120.400 -0.443 0.000 3.040 41 K HA 0.018 4.339 4.320 0.001 0.000 0.238 41 K C 1.574 178.128 176.600 -0.077 0.000 2.517 41 K CA 0.468 56.359 56.287 -0.660 0.000 1.524 41 K CB -0.455 31.754 32.500 -0.486 0.000 2.779 41 K HN 0.314 nan 8.250 nan 0.000 0.490 42 G N 2.260 111.038 108.800 -0.037 0.000 2.498 42 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 42 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 42 G C 0.497 175.415 174.900 0.031 0.000 1.119 42 G CA 0.739 45.847 45.100 0.014 0.000 0.766 42 G HN 0.226 nan 8.290 nan 0.000 0.552 43 H N 1.513 120.574 119.070 -0.015 0.000 2.803 43 H HA 0.097 4.653 4.556 0.001 0.000 0.330 43 H C -0.927 174.393 175.328 -0.014 0.000 1.057 43 H CA -1.603 54.428 56.048 -0.028 0.000 1.458 43 H CB 1.984 31.727 29.762 -0.030 0.000 1.470 43 H HN 0.026 nan 8.280 nan 0.000 0.560 44 P HA -0.204 nan 4.420 nan 0.000 0.215 44 P C 1.628 178.969 177.300 0.069 0.000 1.157 44 P CA 1.129 64.252 63.100 0.038 0.000 0.874 44 P CB 0.231 31.902 31.700 -0.048 0.000 0.790 45 V N -0.700 119.257 119.914 0.071 0.000 2.370 45 V HA -0.277 3.843 4.120 0.001 0.000 0.252 45 V C 2.660 178.742 176.094 -0.019 0.000 1.068 45 V CA 2.137 64.394 62.300 -0.071 0.000 1.061 45 V CB -1.838 29.813 31.823 -0.287 0.000 0.656 45 V HN 0.002 nan 8.190 nan 0.000 0.455 46 Y N 1.712 121.963 120.300 -0.081 0.000 2.145 46 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 46 Y C 2.537 178.429 175.900 -0.012 0.000 1.145 46 Y CA 1.868 59.938 58.100 -0.050 0.000 1.148 46 Y CB -0.161 38.303 38.460 0.007 0.000 0.981 46 Y HN 0.292 nan 8.280 nan 0.000 0.507 47 E N 0.261 120.493 120.200 0.054 0.000 2.409 47 E HA -0.137 4.214 4.350 0.001 0.000 0.198 47 E C 1.730 178.298 176.600 -0.053 0.000 1.024 47 E CA 0.917 57.294 56.400 -0.038 0.000 0.861 47 E CB -0.095 29.621 29.700 0.028 0.000 0.788 47 E HN 0.658 nan 8.360 nan 0.000 0.521 48 E N 0.323 120.502 120.200 -0.034 0.000 2.079 48 E HA -0.004 4.346 4.350 0.001 0.000 0.191 48 E C 2.317 178.926 176.600 0.014 0.000 0.961 48 E CA 0.376 56.770 56.400 -0.010 0.000 0.823 48 E CB -0.243 29.454 29.700 -0.004 0.000 0.789 48 E HN 0.066 nan 8.360 nan 0.000 0.459 49 V N 2.470 122.372 119.914 -0.020 0.000 2.688 49 V HA -0.189 3.931 4.120 0.001 0.000 0.256 49 V C 2.547 178.686 176.094 0.075 0.000 1.084 49 V CA 1.762 64.079 62.300 0.027 0.000 1.103 49 V CB -0.832 30.947 31.823 -0.073 0.000 0.688 49 V HN 0.175 nan 8.190 nan 0.000 0.480 50 V N -2.994 116.888 119.914 -0.053 0.000 2.795 50 V HA 0.185 4.306 4.120 0.001 0.000 0.243 50 V C 1.972 178.061 176.094 -0.007 0.000 1.069 50 V CA 0.667 62.934 62.300 -0.055 0.000 1.089 50 V CB -0.505 31.190 31.823 -0.214 0.000 0.756 50 V HN 0.278 nan 8.190 nan 0.000 0.471 51 K N 1.932 122.322 120.400 -0.017 0.000 2.569 51 K HA 0.127 4.448 4.320 0.001 0.000 0.193 51 K C 1.498 178.099 176.600 0.001 0.000 1.026 51 K CA 1.165 57.446 56.287 -0.011 0.000 1.093 51 K CB -0.450 32.041 32.500 -0.016 0.000 0.849 51 K HN 0.881 nan 8.250 nan 0.000 0.509 52 T N -4.975 109.601 114.554 0.038 0.000 3.168 52 T HA 0.131 4.481 4.350 0.001 0.000 0.261 52 T C 0.994 175.605 174.700 -0.149 0.000 0.931 52 T CA -0.295 61.789 62.100 -0.027 0.000 0.949 52 T CB -0.321 68.573 68.868 0.042 0.000 1.229 52 T HN -0.021 nan 8.240 nan 0.000 0.504 53 F N 2.798 122.738 119.950 -0.016 0.000 2.664 53 F HA 0.627 5.154 4.527 0.001 0.000 0.303 53 F C 1.566 177.360 175.800 -0.010 0.000 1.092 53 F CA 0.258 58.256 58.000 -0.003 0.000 1.305 53 F CB 0.452 39.460 39.000 0.013 0.000 1.054 53 F HN 0.684 nan 8.300 nan 0.000 0.565 54 G N 1.206 110.055 108.800 0.083 0.000 2.712 54 G HA2 -0.235 3.726 3.960 0.001 0.000 0.683 54 G HA3 -0.235 3.726 3.960 0.001 0.000 0.683 54 G C -0.384 174.536 174.900 0.034 0.000 1.320 54 G CA -0.811 44.314 45.100 0.043 0.000 0.847 54 G HN 0.218 nan 8.290 nan 0.000 0.553 55 K N 0.691 121.098 120.400 0.012 0.000 2.724 55 K HA 0.578 4.898 4.320 0.001 0.000 0.198 55 K C 1.044 177.652 176.600 0.013 0.000 1.099 55 K CA 0.397 56.681 56.287 -0.005 0.000 1.025 55 K CB -0.337 32.152 32.500 -0.019 0.000 1.509 55 K HN 1.349 nan 8.250 nan 0.000 0.564 56 G N 1.285 110.102 108.800 0.029 0.000 3.686 56 G HA2 -0.006 3.955 3.960 0.001 0.000 0.132 56 G HA3 -0.006 3.955 3.960 0.001 0.000 0.132 56 G C 0.841 175.768 174.900 0.045 0.000 1.319 56 G CA -0.256 44.865 45.100 0.035 0.000 1.060 56 G HN 0.252 nan 8.290 nan 0.000 0.487 57 I N 3.001 123.603 120.570 0.053 0.000 2.479 57 I HA -0.089 4.081 4.170 0.001 0.000 0.258 57 I C 0.891 177.045 176.117 0.061 0.000 1.165 57 I CA 1.023 62.358 61.300 0.058 0.000 1.422 57 I CB -0.223 37.820 38.000 0.072 0.000 1.087 57 I HN 0.136 nan 8.210 nan 0.000 0.441 58 L N -1.474 119.787 121.223 0.064 0.000 2.999 58 L HA 0.557 4.897 4.340 0.001 0.000 0.263 58 L C -0.874 176.037 176.870 0.068 0.000 1.320 58 L CA 0.148 55.026 54.840 0.064 0.000 0.913 58 L CB -0.272 41.825 42.059 0.063 0.000 1.296 58 L HN -0.009 nan 8.230 nan 0.000 0.546 59 D N 1.496 121.936 120.400 0.066 0.000 2.419 59 D HA 0.211 4.852 4.640 0.001 0.000 0.219 59 D C -0.882 175.459 176.300 0.068 0.000 1.349 59 D CA 0.058 54.106 54.000 0.080 0.000 0.964 59 D CB 2.125 42.963 40.800 0.063 0.000 1.463 59 D HN 0.213 nan 8.370 nan 0.000 0.573 60 E N 2.202 122.445 120.200 0.071 0.000 2.173 60 E HA 0.218 4.569 4.350 0.001 0.000 0.249 60 E C 0.059 176.692 176.600 0.054 0.000 0.923 60 E CA -0.685 55.748 56.400 0.054 0.000 0.754 60 E CB 1.141 30.868 29.700 0.045 0.000 1.177 60 E HN 0.305 nan 8.360 nan 0.000 0.430 61 E N 1.114 121.345 120.200 0.050 0.000 2.405 61 E HA -0.274 4.076 4.350 0.001 0.000 0.240 61 E C 0.716 177.347 176.600 0.052 0.000 1.269 61 E CA 1.523 57.951 56.400 0.046 0.000 0.716 61 E CB -1.083 28.638 29.700 0.035 0.000 1.228 61 E HN 0.887 nan 8.360 nan 0.000 0.393 62 G N -1.746 107.098 108.800 0.073 0.000 2.838 62 G HA2 0.087 4.048 3.960 0.001 0.000 0.118 62 G HA3 0.087 4.048 3.960 0.001 0.000 0.118 62 G C -0.504 174.471 174.900 0.126 0.000 1.028 62 G CA -0.121 45.025 45.100 0.076 0.000 1.360 62 G HN 0.177 nan 8.290 nan 0.000 0.575 63 N N 0.698 119.470 118.700 0.120 0.000 2.619 63 N HA 0.631 5.371 4.740 0.001 0.000 0.294 63 N C 0.326 175.974 175.510 0.231 0.000 1.279 63 N CA -0.620 52.550 53.050 0.199 0.000 0.867 63 N CB 1.543 40.067 38.487 0.062 0.000 1.329 63 N HN 0.661 nan 8.380 nan 0.000 0.557 64 I N -1.542 119.235 120.570 0.344 0.000 3.292 64 I HA 0.102 4.272 4.170 0.001 0.000 0.279 64 I C -0.071 176.119 176.117 0.122 0.000 1.268 64 I CA 0.542 61.976 61.300 0.225 0.000 1.342 64 I CB 0.136 38.304 38.000 0.282 0.000 1.366 64 I HN 0.509 nan 8.210 nan 0.000 0.615 65 D N 3.292 123.738 120.400 0.077 0.000 2.485 65 D HA 0.166 4.807 4.640 0.001 0.000 0.256 65 D C 1.127 177.427 176.300 0.000 0.000 1.141 65 D CA -0.514 53.508 54.000 0.036 0.000 0.942 65 D CB 0.486 41.308 40.800 0.036 0.000 1.003 65 D HN 0.403 nan 8.370 nan 0.000 0.507 66 R N 1.773 122.249 120.500 -0.040 0.000 2.244 66 R HA -0.177 4.163 4.340 0.001 0.000 0.252 66 R C 1.018 177.277 176.300 -0.069 0.000 1.177 66 R CA 1.091 57.127 56.100 -0.106 0.000 1.004 66 R CB 0.242 30.444 30.300 -0.164 0.000 0.873 66 R HN 0.242 nan 8.270 nan 0.000 0.469 67 K N -0.413 119.964 120.400 -0.037 0.000 2.202 67 K HA 0.000 4.321 4.320 0.001 0.000 0.201 67 K C 1.747 178.340 176.600 -0.011 0.000 1.051 67 K CA 0.716 56.986 56.287 -0.029 0.000 0.977 67 K CB 0.043 32.530 32.500 -0.021 0.000 0.792 67 K HN -0.174 nan 8.250 nan 0.000 0.469 68 K N 0.516 120.918 120.400 0.004 0.000 2.243 68 K HA 0.082 4.403 4.320 0.001 0.000 0.201 68 K C 1.658 178.278 176.600 0.034 0.000 1.051 68 K CA 0.457 56.758 56.287 0.023 0.000 0.970 68 K CB -0.125 32.395 32.500 0.032 0.000 0.755 68 K HN 0.053 nan 8.250 nan 0.000 0.465 69 L N 0.200 121.432 121.223 0.015 0.000 2.072 69 L HA 0.171 4.511 4.340 0.001 0.000 0.205 69 L C 1.977 178.848 176.870 0.002 0.000 1.079 69 L CA 2.009 56.848 54.840 -0.002 0.000 0.752 69 L CB -1.015 41.015 42.059 -0.049 0.000 0.906 69 L HN 0.109 nan 8.230 nan 0.000 0.436 70 A N -0.347 122.469 122.820 -0.007 0.000 1.948 70 A HA -0.249 4.072 4.320 0.001 0.000 0.220 70 A C 1.917 179.547 177.584 0.076 0.000 1.177 70 A CA 2.079 54.121 52.037 0.009 0.000 0.636 70 A CB -0.905 18.076 19.000 -0.031 0.000 0.815 70 A HN 0.586 nan 8.150 nan 0.000 0.449 71 D N -0.020 120.425 120.400 0.075 0.000 2.117 71 D HA -0.125 4.515 4.640 0.001 0.000 0.198 71 D C 1.860 178.273 176.300 0.188 0.000 0.982 71 D CA 1.557 55.638 54.000 0.136 0.000 0.828 71 D CB -0.504 40.350 40.800 0.091 0.000 0.967 71 D HN 0.734 nan 8.370 nan 0.000 0.464 72 I N -1.520 119.140 120.570 0.151 0.000 3.291 72 I HA -0.024 4.147 4.170 0.001 0.000 0.279 72 I C 1.539 177.789 176.117 0.221 0.000 1.294 72 I CA 0.641 62.045 61.300 0.174 0.000 1.428 72 I CB 0.292 38.404 38.000 0.186 0.000 1.070 72 I HN -0.209 nan 8.210 nan 0.000 0.478 73 V N -0.103 119.935 119.914 0.207 0.000 3.643 73 V HA 0.100 4.220 4.120 0.001 0.000 0.280 73 V C 1.507 177.731 176.094 0.217 0.000 1.351 73 V CA 0.407 62.839 62.300 0.220 0.000 1.073 73 V CB 0.112 32.000 31.823 0.107 0.000 0.863 73 V HN 0.622 nan 8.190 nan 0.000 0.436 74 F N 0.583 120.567 119.950 0.056 0.000 2.374 74 F HA 0.192 4.719 4.527 0.000 0.000 0.291 74 F C 1.812 177.634 175.800 0.037 0.000 1.084 74 F CA 0.645 58.667 58.000 0.037 0.000 1.413 74 F CB 0.300 39.314 39.000 0.023 0.000 1.099 74 F HN -0.065 nan 8.300 nan 0.000 0.534 75 K N 1.218 121.549 120.400 -0.114 0.000 2.630 75 K HA 0.046 4.366 4.320 0.001 0.000 0.204 75 K C -0.925 175.587 176.600 -0.147 0.000 1.024 75 K CA 0.445 56.589 56.287 -0.239 0.000 1.157 75 K CB -0.802 31.675 32.500 -0.040 0.000 0.899 75 K HN 0.361 nan 8.250 nan 0.000 0.501 76 D N -0.212 120.123 120.400 -0.107 0.000 2.251 76 D HA -0.022 4.619 4.640 0.001 0.000 0.210 76 D C 0.398 176.694 176.300 -0.007 0.000 1.304 76 D CA -0.178 53.793 54.000 -0.048 0.000 0.912 76 D CB 0.631 41.429 40.800 -0.003 0.000 1.553 76 D HN 0.013 nan 8.370 nan 0.000 0.526 77 E N 2.297 122.479 120.200 -0.030 0.000 2.153 77 E HA -0.242 4.108 4.350 0.001 0.000 0.194 77 E C 1.351 177.964 176.600 0.022 0.000 0.988 77 E CA 1.564 57.964 56.400 0.000 0.000 0.811 77 E CB 0.334 30.024 29.700 -0.017 0.000 0.746 77 E HN 0.620 nan 8.360 nan 0.000 0.466 78 E N 0.424 120.629 120.200 0.008 0.000 2.265 78 E HA -0.181 4.169 4.350 0.001 0.000 0.196 78 E C 1.832 178.451 176.600 0.031 0.000 0.996 78 E CA 1.049 57.454 56.400 0.008 0.000 0.832 78 E CB 0.048 29.739 29.700 -0.014 0.000 0.756 78 E HN 0.001 nan 8.360 nan 0.000 0.491 79 K N 0.072 120.511 120.400 0.065 0.000 2.166 79 K HA 0.070 4.390 4.320 0.001 0.000 0.201 79 K C 1.992 178.783 176.600 0.319 0.000 1.052 79 K CA 0.597 56.977 56.287 0.155 0.000 0.969 79 K CB -0.436 32.179 32.500 0.191 0.000 0.761 79 K HN 0.226 nan 8.250 nan 0.000 0.459 80 L N 2.160 123.507 121.223 0.207 0.000 1.990 80 L HA -0.205 4.135 4.340 0.001 0.000 0.213 80 L C 2.194 179.143 176.870 0.131 0.000 1.072 80 L CA 1.805 56.741 54.840 0.161 0.000 0.755 80 L CB -0.405 41.717 42.059 0.105 0.000 0.889 80 L HN 0.055 nan 8.230 nan 0.000 0.432 81 R N -0.542 120.014 120.500 0.093 0.000 2.091 81 R HA -0.223 4.118 4.340 0.001 0.000 0.238 81 R C 2.320 178.674 176.300 0.091 0.000 1.136 81 R CA 1.597 57.733 56.100 0.059 0.000 0.959 81 R CB -0.482 29.838 30.300 0.033 0.000 0.856 81 R HN 0.239 nan 8.270 nan 0.000 0.437 82 K N 1.103 121.583 120.400 0.133 0.000 2.147 82 K HA -0.142 4.178 4.320 0.001 0.000 0.205 82 K C 1.842 178.586 176.600 0.240 0.000 1.049 82 K CA 0.978 57.359 56.287 0.157 0.000 0.936 82 K CB -0.205 32.371 32.500 0.127 0.000 0.722 82 K HN 0.078 nan 8.250 nan 0.000 0.446 83 L N 0.698 122.094 121.223 0.289 0.000 2.127 83 L HA 0.077 4.417 4.340 0.001 0.000 0.203 83 L C 1.862 178.810 176.870 0.130 0.000 1.080 83 L CA 1.743 56.696 54.840 0.188 0.000 0.768 83 L CB -0.494 41.566 42.059 0.001 0.000 0.924 83 L HN 0.279 nan 8.230 nan 0.000 0.444 84 E N -0.757 119.503 120.200 0.100 0.000 2.358 84 E HA -0.193 4.157 4.350 0.001 0.000 0.195 84 E C 1.801 178.442 176.600 0.069 0.000 1.010 84 E CA 0.408 56.842 56.400 0.058 0.000 0.856 84 E CB 0.126 29.791 29.700 -0.060 0.000 0.795 84 E HN 0.589 nan 8.360 nan 0.000 0.504 85 E N 1.051 121.301 120.200 0.084 0.000 2.158 85 E HA -0.140 4.211 4.350 0.001 0.000 0.191 85 E C 2.108 178.780 176.600 0.120 0.000 0.982 85 E CA 0.908 57.359 56.400 0.086 0.000 0.823 85 E CB -0.027 29.709 29.700 0.061 0.000 0.766 85 E HN 0.488 nan 8.360 nan 0.000 0.468 86 I N -1.879 118.765 120.570 0.123 0.000 3.030 86 I HA 0.073 4.243 4.170 0.001 0.000 0.270 86 I C 2.217 178.412 176.117 0.130 0.000 1.211 86 I CA 0.885 62.248 61.300 0.105 0.000 1.479 86 I CB -0.188 37.860 38.000 0.080 0.000 1.105 86 I HN -0.118 nan 8.210 nan 0.000 0.447 87 T N -0.343 114.328 114.554 0.194 0.000 3.067 87 T HA -0.013 4.337 4.350 0.001 0.000 0.257 87 T C 1.366 176.301 174.700 0.391 0.000 1.105 87 T CA 1.157 63.430 62.100 0.289 0.000 1.104 87 T CB -0.333 68.713 68.868 0.298 0.000 0.925 87 T HN 0.468 nan 8.240 nan 0.000 0.498 88 H N -0.356 118.821 119.070 0.178 0.000 2.622 88 H HA 0.457 5.013 4.556 0.001 0.000 0.269 88 H C 2.020 177.461 175.328 0.188 0.000 0.977 88 H CA 0.295 56.452 56.048 0.182 0.000 1.179 88 H CB 0.348 30.187 29.762 0.129 0.000 1.458 88 H HN 0.132 nan 8.280 nan 0.000 0.531 89 R N -0.461 120.184 120.500 0.242 0.000 2.290 89 R HA 0.227 4.567 4.340 0.001 0.000 0.197 89 R C 1.708 178.134 176.300 0.210 0.000 0.913 89 R CA 0.711 56.927 56.100 0.194 0.000 1.040 89 R CB 0.376 30.746 30.300 0.116 0.000 0.992 89 R HN 0.240 nan 8.270 nan 0.000 0.500 90 A N 0.608 123.540 122.820 0.186 0.000 1.887 90 A HA -0.047 4.274 4.320 0.001 0.000 0.212 90 A C 1.794 179.527 177.584 0.248 0.000 1.198 90 A CA 0.449 52.553 52.037 0.111 0.000 0.628 90 A CB -0.413 18.500 19.000 -0.145 0.000 0.847 90 A HN 0.299 nan 8.150 nan 0.000 0.449 91 L N -0.938 120.513 121.223 0.379 0.000 1.989 91 L HA -0.201 4.140 4.340 0.001 0.000 0.211 91 L C 2.307 179.306 176.870 0.215 0.000 1.071 91 L CA 2.725 57.755 54.840 0.317 0.000 0.749 91 L CB -1.172 40.965 42.059 0.130 0.000 0.890 91 L HN 0.538 nan 8.230 nan 0.000 0.431 92 Y N 0.319 120.681 120.300 0.103 0.000 2.207 92 Y HA -0.298 4.252 4.550 0.001 0.000 0.287 92 Y C 2.491 178.426 175.900 0.058 0.000 1.156 92 Y CA 2.370 60.514 58.100 0.074 0.000 1.182 92 Y CB -0.199 38.298 38.460 0.062 0.000 0.979 92 Y HN 0.251 nan 8.280 nan 0.000 0.521 93 K N 0.533 120.958 120.400 0.041 0.000 2.228 93 K HA -0.102 4.218 4.320 0.001 0.000 0.202 93 K C 1.892 178.451 176.600 -0.069 0.000 1.051 93 K CA 1.397 57.646 56.287 -0.063 0.000 0.960 93 K CB -0.156 32.384 32.500 0.068 0.000 0.743 93 K HN 0.363 nan 8.250 nan 0.000 0.458 94 E N 0.378 120.593 120.200 0.026 0.000 2.112 94 E HA 0.006 4.357 4.350 0.001 0.000 0.190 94 E C 1.651 178.256 176.600 0.008 0.000 0.979 94 E CA 1.148 57.589 56.400 0.068 0.000 0.814 94 E CB -0.139 29.687 29.700 0.209 0.000 0.762 94 E HN 0.367 nan 8.360 nan 0.000 0.460 95 I N 0.485 121.040 120.570 -0.026 0.000 2.286 95 I HA -0.205 3.966 4.170 0.001 0.000 0.248 95 I C 2.444 178.403 176.117 -0.263 0.000 1.115 95 I CA 1.149 62.394 61.300 -0.092 0.000 1.392 95 I CB -0.299 37.673 38.000 -0.046 0.000 1.065 95 I HN 0.224 nan 8.210 nan 0.000 0.418 96 E N 1.838 121.849 120.200 -0.315 0.000 2.023 96 E HA -0.285 4.065 4.350 0.001 0.000 0.196 96 E C 2.226 178.693 176.600 -0.222 0.000 1.003 96 E CA 1.972 58.175 56.400 -0.329 0.000 0.809 96 E CB 0.019 29.498 29.700 -0.369 0.000 0.755 96 E HN 0.511 nan 8.360 nan 0.000 0.449 97 K N 0.267 120.576 120.400 -0.153 0.000 2.063 97 K HA -0.161 4.159 4.320 0.001 0.000 0.208 97 K C 2.177 178.709 176.600 -0.113 0.000 1.048 97 K CA 1.689 57.914 56.287 -0.104 0.000 0.928 97 K CB -0.434 32.033 32.500 -0.055 0.000 0.713 97 K HN 0.207 nan 8.250 nan 0.000 0.442 98 I N 1.976 122.472 120.570 -0.123 0.000 2.179 98 I HA -0.223 3.947 4.170 0.001 0.000 0.242 98 I C 2.195 178.134 176.117 -0.296 0.000 1.088 98 I CA 1.587 62.798 61.300 -0.150 0.000 1.357 98 I CB -0.643 37.306 38.000 -0.086 0.000 1.051 98 I HN 0.266 nan 8.210 nan 0.000 0.409 99 T N 0.541 114.852 114.554 -0.404 0.000 2.788 99 T HA -0.241 4.109 4.350 0.001 0.000 0.268 99 T C 1.885 176.424 174.700 -0.268 0.000 1.044 99 T CA 1.526 63.352 62.100 -0.456 0.000 1.139 99 T CB -0.249 68.318 68.868 -0.502 0.000 0.867 99 T HN 0.311 nan 8.240 nan 0.000 0.454 100 K N 1.451 121.728 120.400 -0.204 0.000 2.160 100 K HA -0.113 4.207 4.320 0.001 0.000 0.206 100 K C 0.829 177.367 176.600 -0.103 0.000 1.047 100 K CA 1.568 57.774 56.287 -0.135 0.000 0.930 100 K CB -0.168 32.266 32.500 -0.110 0.000 0.720 100 K HN 0.429 nan 8.250 nan 0.000 0.450 101 N N 0.159 118.796 118.700 -0.104 0.000 2.389 101 N HA 0.199 4.939 4.740 0.001 0.000 0.260 101 N C -1.187 174.285 175.510 -0.063 0.000 1.191 101 N CA -0.332 52.679 53.050 -0.064 0.000 0.885 101 N CB 0.711 39.177 38.487 -0.036 0.000 1.162 101 N HN 0.009 nan 8.380 nan 0.000 0.512 102 L N 0.434 121.597 121.223 -0.101 0.000 2.346 102 L HA 0.377 4.717 4.340 0.001 0.000 0.276 102 L C 0.365 177.205 176.870 -0.049 0.000 1.006 102 L CA -0.770 54.018 54.840 -0.087 0.000 0.817 102 L CB 1.867 43.813 42.059 -0.189 0.000 1.272 102 L HN 0.069 nan 8.230 nan 0.000 0.421 103 S N 1.015 116.712 115.700 -0.005 0.000 2.563 103 S HA -0.087 4.384 4.470 0.001 0.000 0.284 103 S C 1.111 175.713 174.600 0.004 0.000 1.331 103 S CA 0.034 58.239 58.200 0.008 0.000 1.047 103 S CB 0.880 64.100 63.200 0.033 0.000 0.859 103 S HN 0.739 nan 8.310 nan 0.000 0.514 104 E N 2.570 122.771 120.200 0.002 0.000 2.267 104 E HA -0.169 4.181 4.350 0.001 0.000 0.197 104 E C 1.015 177.627 176.600 0.021 0.000 0.998 104 E CA 2.136 58.538 56.400 0.003 0.000 0.830 104 E CB -0.118 29.583 29.700 0.002 0.000 0.751 104 E HN 0.745 nan 8.360 nan 0.000 0.491 105 D N 0.420 120.840 120.400 0.034 0.000 2.084 105 D HA -0.102 4.539 4.640 0.001 0.000 0.199 105 D C 0.478 176.825 176.300 0.078 0.000 0.981 105 D CA 1.566 55.596 54.000 0.050 0.000 0.841 105 D CB -1.252 39.581 40.800 0.055 0.000 0.997 105 D HN 0.367 nan 8.370 nan 0.000 0.454 106 T N 0.462 115.074 114.554 0.096 0.000 2.772 106 T HA -0.153 4.197 4.350 0.001 0.000 0.268 106 T C 0.447 175.246 174.700 0.165 0.000 1.025 106 T CA -0.049 62.139 62.100 0.146 0.000 1.139 106 T CB 0.405 69.358 68.868 0.141 0.000 1.053 106 T HN 0.069 nan 8.240 nan 0.000 0.483 107 L N 4.866 126.220 121.223 0.218 0.000 2.353 107 L HA 0.399 4.740 4.340 0.001 0.000 0.269 107 L C -0.169 176.842 176.870 0.235 0.000 1.085 107 L CA -0.812 54.154 54.840 0.210 0.000 0.938 107 L CB -0.407 41.801 42.059 0.248 0.000 1.312 107 L HN 0.859 nan 8.230 nan 0.000 0.429 108 F N 5.278 125.276 119.950 0.080 0.000 2.541 108 F HA 0.263 4.791 4.527 0.001 0.000 0.378 108 F C -0.084 175.758 175.800 0.070 0.000 1.068 108 F CA 0.109 58.156 58.000 0.078 0.000 1.199 108 F CB 0.392 39.391 39.000 -0.001 0.000 1.091 108 F HN 0.265 nan 8.300 nan 0.000 0.555 109 I N 8.200 128.458 120.570 -0.519 0.000 2.436 109 I HA 0.290 4.461 4.170 0.001 0.000 0.289 109 I C -1.091 174.580 176.117 -0.744 0.000 1.010 109 I CA -0.896 60.097 61.300 -0.512 0.000 1.098 109 I CB 1.978 39.730 38.000 -0.413 0.000 1.266 109 I HN 0.522 nan 8.210 nan 0.000 0.434 110 L N 6.568 127.420 121.223 -0.619 0.000 2.276 110 L HA 0.425 4.765 4.340 0.001 0.000 0.286 110 L C 0.073 176.733 176.870 -0.351 0.000 1.024 110 L CA -0.277 54.282 54.840 -0.468 0.000 0.826 110 L CB 1.178 43.065 42.059 -0.287 0.000 1.211 110 L HN 0.637 nan 8.230 nan 0.000 0.422 111 E N 4.994 125.049 120.200 -0.241 0.000 2.259 111 E HA 0.620 4.970 4.350 0.001 0.000 0.281 111 E C -1.149 175.373 176.600 -0.129 0.000 1.037 111 E CA -0.294 56.004 56.400 -0.170 0.000 0.854 111 E CB 1.068 30.695 29.700 -0.123 0.000 1.051 111 E HN 0.733 nan 8.360 nan 0.000 0.409 112 A N 3.436 126.188 122.820 -0.115 0.000 2.604 112 A HA 0.409 4.729 4.320 0.001 0.000 0.295 112 A C -0.035 177.511 177.584 -0.063 0.000 1.067 112 A CA -0.575 51.416 52.037 -0.075 0.000 0.683 112 A CB 1.738 20.703 19.000 -0.058 0.000 1.281 112 A HN 0.604 nan 8.150 nan 0.000 0.407 113 S N 0.263 115.934 115.700 -0.049 0.000 2.339 113 S HA 0.063 4.533 4.470 0.001 0.000 0.213 113 S C 1.128 175.689 174.600 -0.064 0.000 1.033 113 S CA 0.836 58.999 58.200 -0.062 0.000 0.950 113 S CB -0.215 62.947 63.200 -0.064 0.000 0.893 113 S HN 0.617 nan 8.310 nan 0.000 0.492 114 L N 2.815 124.018 121.223 -0.033 0.000 2.798 114 L HA 0.179 4.519 4.340 0.001 0.000 0.254 114 L C 1.454 178.336 176.870 0.020 0.000 1.176 114 L CA 0.356 55.183 54.840 -0.023 0.000 0.991 114 L CB -2.108 39.956 42.059 0.008 0.000 1.225 114 L HN 0.195 nan 8.230 nan 0.000 0.420 115 L N 0.004 121.236 121.223 0.015 0.000 2.043 115 L HA -0.204 4.136 4.340 0.001 0.000 0.212 115 L C 2.391 179.341 176.870 0.133 0.000 1.075 115 L CA 1.646 56.538 54.840 0.085 0.000 0.752 115 L CB -0.274 41.805 42.059 0.033 0.000 0.891 115 L HN 0.143 nan 8.230 nan 0.000 0.432 116 V N -1.304 118.582 119.914 -0.046 0.000 2.300 116 V HA -0.172 3.948 4.120 0.001 0.000 0.241 116 V C 2.354 178.379 176.094 -0.115 0.000 1.034 116 V CA 1.187 63.358 62.300 -0.216 0.000 1.021 116 V CB -0.478 30.960 31.823 -0.642 0.000 0.662 116 V HN 0.305 nan 8.190 nan 0.000 0.458 117 E N 0.982 121.097 120.200 -0.142 0.000 2.082 117 E HA -0.293 4.057 4.350 0.001 0.000 0.215 117 E C 2.079 178.679 176.600 -0.000 0.000 1.048 117 E CA 1.902 58.250 56.400 -0.086 0.000 0.869 117 E CB -0.413 29.238 29.700 -0.082 0.000 0.773 117 E HN 0.523 nan 8.360 nan 0.000 0.466 118 K N -1.143 119.280 120.400 0.039 0.000 2.442 118 K HA 0.018 4.338 4.320 0.001 0.000 0.198 118 K C 1.150 177.810 176.600 0.100 0.000 1.042 118 K CA 0.623 56.947 56.287 0.062 0.000 0.958 118 K CB -0.002 32.547 32.500 0.082 0.000 0.766 118 K HN 0.372 nan 8.250 nan 0.000 0.474 119 G N 1.663 110.568 108.800 0.175 0.000 2.148 119 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 119 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 119 G C 0.886 175.838 174.900 0.086 0.000 0.981 119 G CA 0.941 46.171 45.100 0.217 0.000 0.670 119 G HN 0.443 nan 8.290 nan 0.000 0.528 120 T N -1.730 112.927 114.554 0.170 0.000 3.088 120 T HA 0.076 4.426 4.350 0.001 0.000 0.259 120 T C 2.020 176.852 174.700 0.220 0.000 1.122 120 T CA 1.489 63.682 62.100 0.155 0.000 1.095 120 T CB -0.408 68.611 68.868 0.252 0.000 0.930 120 T HN 1.104 nan 8.240 nan 0.000 0.508 121 Y N 1.890 122.317 120.300 0.212 0.000 2.241 121 Y HA 0.065 4.616 4.550 0.001 0.000 0.286 121 Y C 2.080 178.153 175.900 0.288 0.000 1.166 121 Y CA 0.690 58.953 58.100 0.271 0.000 1.203 121 Y CB -0.661 37.893 38.460 0.157 0.000 0.977 121 Y HN -0.031 nan 8.280 nan 0.000 0.529 122 K N 0.784 120.804 120.400 -0.635 0.000 2.360 122 K HA -0.094 4.226 4.320 0.001 0.000 0.201 122 K C 0.628 177.124 176.600 -0.173 0.000 1.046 122 K CA 0.644 56.670 56.287 -0.436 0.000 0.945 122 K CB -0.419 31.757 32.500 -0.541 0.000 0.750 122 K HN 0.511 nan 8.250 nan 0.000 0.464 123 N N 0.308 118.907 118.700 -0.169 0.000 2.434 123 N HA -0.032 4.708 4.740 0.001 0.000 0.196 123 N C -0.579 174.516 175.510 -0.692 0.000 1.183 123 N CA 0.367 53.206 53.050 -0.351 0.000 0.849 123 N CB 0.088 38.350 38.487 -0.374 0.000 0.992 123 N HN 0.123 nan 8.380 nan 0.000 0.460 124 Y N -0.512 119.823 120.300 0.058 0.000 2.536 124 Y HA 0.250 4.801 4.550 0.001 0.000 0.347 124 Y C 1.121 177.070 175.900 0.083 0.000 1.000 124 Y CA -1.198 56.956 58.100 0.089 0.000 1.051 124 Y CB 1.334 39.860 38.460 0.110 0.000 1.259 124 Y HN -0.175 nan 8.280 nan 0.000 0.468 125 D N 0.705 121.229 120.400 0.206 0.000 2.219 125 D HA -0.053 4.587 4.640 0.001 0.000 0.205 125 D C 0.090 176.493 176.300 0.172 0.000 0.970 125 D CA 1.589 55.678 54.000 0.147 0.000 0.851 125 D CB 0.351 41.225 40.800 0.123 0.000 0.943 125 D HN 0.263 nan 8.370 nan 0.000 0.488 126 K N -0.259 120.273 120.400 0.219 0.000 2.556 126 K HA 0.421 4.741 4.320 0.001 0.000 0.274 126 K C -1.296 175.439 176.600 0.224 0.000 0.966 126 K CA -0.876 55.543 56.287 0.221 0.000 0.865 126 K CB 2.536 35.193 32.500 0.261 0.000 1.444 126 K HN -0.088 nan 8.250 nan 0.000 0.433 127 L N 2.261 123.613 121.223 0.214 0.000 2.333 127 L HA 0.589 4.930 4.340 0.001 0.000 0.280 127 L C -1.119 175.844 176.870 0.156 0.000 1.004 127 L CA -0.405 54.537 54.840 0.170 0.000 0.820 127 L CB 1.091 43.270 42.059 0.200 0.000 1.247 127 L HN 0.559 nan 8.230 nan 0.000 0.416 128 I N 5.447 126.071 120.570 0.089 0.000 2.404 128 I HA 0.487 4.658 4.170 0.001 0.000 0.293 128 I C -0.823 175.341 176.117 0.079 0.000 0.992 128 I CA -0.906 60.466 61.300 0.119 0.000 1.149 128 I CB 1.953 39.990 38.000 0.062 0.000 1.315 128 I HN 0.251 nan 8.210 nan 0.000 0.446 129 V N 6.846 126.825 119.914 0.109 0.000 2.495 129 V HA 0.309 4.429 4.120 0.001 0.000 0.298 129 V C -0.242 175.928 176.094 0.127 0.000 1.031 129 V CA -0.782 61.571 62.300 0.087 0.000 0.871 129 V CB 2.378 34.248 31.823 0.078 0.000 0.988 129 V HN 0.479 nan 8.190 nan 0.000 0.432 130 V N 6.637 126.619 119.914 0.114 0.000 2.465 130 V HA 0.508 4.628 4.120 0.001 0.000 0.279 130 V C -0.868 175.339 176.094 0.188 0.000 1.045 130 V CA -0.157 62.230 62.300 0.146 0.000 0.938 130 V CB 1.185 33.074 31.823 0.111 0.000 0.986 130 V HN 0.782 nan 8.190 nan 0.000 0.467 131 Y N 5.820 126.171 120.300 0.084 0.000 2.453 131 Y HA 0.766 5.317 4.550 0.001 0.000 0.326 131 Y C -0.004 175.965 175.900 0.115 0.000 1.186 131 Y CA -0.156 58.004 58.100 0.100 0.000 1.200 131 Y CB 1.799 40.313 38.460 0.090 0.000 1.247 131 Y HN 0.964 nan 8.280 nan 0.000 0.482 132 A N 6.308 128.659 122.820 -0.782 0.000 2.294 132 A HA 0.309 4.629 4.320 0.001 0.000 0.309 132 A C -3.164 174.098 177.584 -0.537 0.000 1.002 132 A CA -1.127 50.599 52.037 -0.519 0.000 1.043 132 A CB -0.065 18.869 19.000 -0.111 0.000 1.358 132 A HN 0.494 nan 8.150 nan 0.000 0.361 133 P HA -0.043 nan 4.420 nan 0.000 0.266 133 P C 0.772 178.015 177.300 -0.095 0.000 1.195 133 P CA 0.392 63.373 63.100 -0.199 0.000 0.768 133 P CB 0.472 32.152 31.700 -0.033 0.000 0.838 134 Y N 3.103 123.255 120.300 -0.246 0.000 2.073 134 Y HA -0.339 4.211 4.550 0.001 0.000 0.270 134 Y C 2.456 178.108 175.900 -0.413 0.000 1.226 134 Y CA 2.679 60.395 58.100 -0.640 0.000 1.117 134 Y CB -0.658 37.457 38.460 -0.574 0.000 0.939 134 Y HN 0.518 nan 8.280 nan 0.000 0.504 135 E N -0.579 119.476 120.200 -0.242 0.000 2.049 135 E HA -0.238 4.112 4.350 0.001 0.000 0.198 135 E C 2.111 178.510 176.600 -0.335 0.000 1.007 135 E CA 2.465 58.688 56.400 -0.294 0.000 0.809 135 E CB -0.304 29.326 29.700 -0.116 0.000 0.749 135 E HN 0.413 nan 8.360 nan 0.000 0.450 136 V N 0.501 120.278 119.914 -0.228 0.000 2.427 136 V HA -0.299 3.821 4.120 0.001 0.000 0.248 136 V C 2.617 178.570 176.094 -0.235 0.000 1.051 136 V CA 1.599 63.783 62.300 -0.192 0.000 1.048 136 V CB -0.589 31.166 31.823 -0.114 0.000 0.666 136 V HN 0.481 nan 8.190 nan 0.000 0.456 137 C N -0.219 118.935 119.300 -0.243 0.000 2.429 137 C HA -0.150 4.311 4.460 0.001 0.000 0.277 137 C C 2.825 177.521 174.990 -0.489 0.000 1.262 137 C CA 1.419 60.342 59.018 -0.157 0.000 1.733 137 C CB -0.840 26.963 27.740 0.106 0.000 2.010 137 C HN 0.617 nan 8.230 nan 0.000 0.483 138 K N 1.104 120.919 120.400 -0.974 0.000 2.009 138 K HA -0.189 4.131 4.320 0.001 0.000 0.210 138 K C 1.900 177.964 176.600 -0.892 0.000 1.049 138 K CA 1.709 57.006 56.287 -1.651 0.000 0.929 138 K CB -0.207 31.459 32.500 -1.390 0.000 0.714 138 K HN 0.582 nan 8.250 nan 0.000 0.440 139 E N 0.476 120.342 120.200 -0.558 0.000 2.007 139 E HA -0.246 4.104 4.350 0.001 0.000 0.203 139 E C 2.195 178.626 176.600 -0.282 0.000 1.020 139 E CA 1.512 57.703 56.400 -0.349 0.000 0.845 139 E CB -0.288 29.262 29.700 -0.249 0.000 0.779 139 E HN 0.287 nan 8.360 nan 0.000 0.466 140 R N 0.518 120.883 120.500 -0.225 0.000 2.159 140 R HA -0.281 4.060 4.340 0.001 0.000 0.252 140 R C 2.443 178.662 176.300 -0.135 0.000 1.144 140 R CA 1.633 57.647 56.100 -0.143 0.000 0.961 140 R CB -0.694 29.548 30.300 -0.097 0.000 0.877 140 R HN 0.237 nan 8.270 nan 0.000 0.444 141 A N 1.191 123.896 122.820 -0.190 0.000 1.851 141 A HA -0.180 4.140 4.320 0.001 0.000 0.216 141 A C 2.230 179.738 177.584 -0.126 0.000 1.195 141 A CA 1.573 53.540 52.037 -0.117 0.000 0.622 141 A CB -0.623 18.307 19.000 -0.117 0.000 0.831 141 A HN 0.226 nan 8.150 nan 0.000 0.444 142 I N -0.607 119.830 120.570 -0.221 0.000 2.118 142 I HA -0.306 3.865 4.170 0.001 0.000 0.241 142 I C 2.565 178.618 176.117 -0.107 0.000 1.070 142 I CA 1.759 62.967 61.300 -0.155 0.000 1.327 142 I CB -0.372 37.511 38.000 -0.195 0.000 1.034 142 I HN 0.214 nan 8.210 nan 0.000 0.405 143 K N 1.270 121.598 120.400 -0.119 0.000 2.173 143 K HA -0.213 4.107 4.320 0.001 0.000 0.207 143 K C 2.051 178.613 176.600 -0.063 0.000 1.046 143 K CA 1.657 57.892 56.287 -0.087 0.000 0.929 143 K CB -0.283 32.162 32.500 -0.092 0.000 0.720 143 K HN 0.254 nan 8.250 nan 0.000 0.453 144 R N -0.609 119.856 120.500 -0.059 0.000 2.313 144 R HA 0.041 4.382 4.340 0.001 0.000 0.199 144 R C 0.608 176.889 176.300 -0.031 0.000 0.958 144 R CA 0.507 56.584 56.100 -0.039 0.000 1.047 144 R CB 0.062 30.345 30.300 -0.028 0.000 0.955 144 R HN 0.417 nan 8.270 nan 0.000 0.481 148 E N 2.730 122.943 120.200 0.022 0.000 2.070 148 E HA -0.182 4.169 4.350 0.001 0.000 0.197 148 E C 1.418 178.080 176.600 0.103 0.000 1.004 148 E CA 2.685 59.101 56.400 0.026 0.000 0.805 148 E CB -0.154 29.542 29.700 -0.006 0.000 0.744 148 E HN 0.675 nan 8.360 nan 0.000 0.451 149 E N -0.012 120.232 120.200 0.074 0.000 2.028 149 E HA -0.165 4.185 4.350 0.001 0.000 0.191 149 E C 1.731 178.385 176.600 0.090 0.000 0.988 149 E CA 1.497 57.943 56.400 0.076 0.000 0.799 149 E CB -0.400 29.325 29.700 0.041 0.000 0.755 149 E HN 0.297 nan 8.360 nan 0.000 0.447 150 D N -0.836 119.611 120.400 0.078 0.000 2.158 150 D HA -0.201 4.439 4.640 0.001 0.000 0.197 150 D C 1.622 177.982 176.300 0.101 0.000 0.995 150 D CA 0.899 54.939 54.000 0.066 0.000 0.846 150 D CB -0.232 40.598 40.800 0.051 0.000 0.941 150 D HN 0.229 nan 8.370 nan 0.000 0.456 151 F N 1.536 121.498 119.950 0.019 0.000 2.031 151 F HA -0.122 4.406 4.527 0.001 0.000 0.295 151 F C 2.170 178.045 175.800 0.125 0.000 1.133 151 F CA 1.738 59.765 58.000 0.046 0.000 1.188 151 F CB -0.451 38.540 39.000 -0.015 0.000 0.974 151 F HN -0.077 nan 8.300 nan 0.000 0.473 152 E N -0.010 120.245 120.200 0.092 0.000 2.209 152 E HA -0.253 4.097 4.350 0.001 0.000 0.196 152 E C 2.323 178.933 176.600 0.016 0.000 0.993 152 E CA 1.021 57.456 56.400 0.057 0.000 0.819 152 E CB -0.298 29.539 29.700 0.227 0.000 0.745 152 E HN 0.403 nan 8.360 nan 0.000 0.477 153 R N 1.049 121.549 120.500 0.000 0.000 2.080 153 R HA -0.137 4.203 4.340 0.001 0.000 0.236 153 R C 2.238 178.506 176.300 -0.053 0.000 1.137 153 R CA 1.551 57.639 56.100 -0.019 0.000 0.943 153 R CB 0.001 30.288 30.300 -0.022 0.000 0.846 153 R HN 0.082 nan 8.270 nan 0.000 0.431 154 R N -0.521 119.927 120.500 -0.087 0.000 2.081 154 R HA -0.183 4.158 4.340 0.001 0.000 0.235 154 R C 2.174 178.392 176.300 -0.136 0.000 1.131 154 R CA 1.544 57.578 56.100 -0.110 0.000 0.960 154 R CB -0.526 29.708 30.300 -0.109 0.000 0.856 154 R HN 0.480 nan 8.270 nan 0.000 0.436 155 W N 2.361 123.438 121.300 -0.372 0.000 2.338 155 W HA -0.174 4.487 4.660 0.000 0.000 0.304 155 W C 1.151 177.564 176.519 -0.176 0.000 1.212 155 W CA 1.378 58.529 57.345 -0.324 0.000 1.264 155 W CB -0.086 29.077 29.460 -0.496 0.000 1.142 155 W HN 0.024 nan 8.180 nan 0.000 0.512 156 K N 0.290 120.727 120.400 0.061 0.000 2.362 156 K HA -0.176 4.145 4.320 0.001 0.000 0.200 156 K C 2.032 178.581 176.600 -0.085 0.000 1.046 156 K CA 1.088 57.382 56.287 0.012 0.000 0.952 156 K CB -0.147 32.378 32.500 0.041 0.000 0.753 156 K HN 0.098 nan 8.250 nan 0.000 0.466 157 K N 1.157 121.488 120.400 -0.114 0.000 2.137 157 K HA -0.058 4.262 4.320 0.001 0.000 0.202 157 K C 0.632 177.136 176.600 -0.160 0.000 1.052 157 K CA 0.585 56.804 56.287 -0.113 0.000 0.961 157 K CB 0.325 32.767 32.500 -0.096 0.000 0.741 157 K HN 0.104 nan 8.250 nan 0.000 0.452 161 I N 1.827 122.327 120.570 -0.116 0.000 2.229 161 I HA -0.301 3.869 4.170 0.001 0.000 0.250 161 I C 1.668 177.875 176.117 0.150 0.000 1.096 161 I CA 1.982 63.285 61.300 0.004 0.000 1.358 161 I CB 0.126 38.184 38.000 0.097 0.000 1.047 161 I HN 0.505 nan 8.210 nan 0.000 0.422 162 E N -0.479 119.836 120.200 0.192 0.000 2.150 162 E HA -0.277 4.073 4.350 0.001 0.000 0.193 162 E C 1.968 178.642 176.600 0.124 0.000 0.985 162 E CA 1.305 57.824 56.400 0.198 0.000 0.814 162 E CB -0.171 29.639 29.700 0.183 0.000 0.752 162 E HN 0.581 nan 8.360 nan 0.000 0.466 163 E N 1.576 121.832 120.200 0.092 0.000 2.230 163 E HA -0.129 4.222 4.350 0.001 0.000 0.192 163 E C 1.806 178.497 176.600 0.152 0.000 0.987 163 E CA 0.994 57.455 56.400 0.100 0.000 0.841 163 E CB 0.113 29.854 29.700 0.067 0.000 0.783 163 E HN 0.066 nan 8.360 nan 0.000 0.481 164 K N -0.187 120.250 120.400 0.063 0.000 2.021 164 K HA 0.005 4.325 4.320 0.001 0.000 0.205 164 K C 1.980 178.646 176.600 0.111 0.000 1.047 164 K CA 1.156 57.444 56.287 0.002 0.000 0.943 164 K CB -0.528 31.908 32.500 -0.107 0.000 0.725 164 K HN 0.085 nan 8.250 nan 0.000 0.439 165 V N 1.500 121.481 119.914 0.111 0.000 2.794 165 V HA -0.233 3.887 4.120 0.001 0.000 0.260 165 V C 1.966 178.112 176.094 0.086 0.000 1.103 165 V CA 2.012 64.377 62.300 0.109 0.000 1.125 165 V CB -0.454 31.447 31.823 0.130 0.000 0.702 165 V HN 0.381 nan 8.190 nan 0.000 0.494 166 K N -0.810 119.658 120.400 0.112 0.000 2.217 166 K HA -0.107 4.213 4.320 0.001 0.000 0.202 166 K C 1.646 178.224 176.600 -0.036 0.000 1.051 166 K CA 1.654 57.959 56.287 0.031 0.000 0.952 166 K CB -0.404 32.105 32.500 0.015 0.000 0.736 166 K HN 0.610 nan 8.250 nan 0.000 0.453 167 Y N 0.211 120.445 120.300 -0.110 0.000 2.286 167 Y HA 0.234 4.784 4.550 0.001 0.000 0.293 167 Y C 1.159 176.991 175.900 -0.114 0.000 1.124 167 Y CA 0.427 58.421 58.100 -0.175 0.000 1.178 167 Y CB -0.657 37.575 38.460 -0.380 0.000 1.010 167 Y HN 0.009 nan 8.280 nan 0.000 0.536 168 A N 0.543 123.412 122.820 0.081 0.000 2.475 168 A HA -0.023 4.297 4.320 0.001 0.000 0.239 168 A C 0.960 178.546 177.584 0.004 0.000 1.087 168 A CA 0.568 52.642 52.037 0.061 0.000 0.779 168 A CB 0.012 19.057 19.000 0.075 0.000 1.036 168 A HN 0.415 nan 8.150 nan 0.000 0.506 169 D N -1.516 118.871 120.400 -0.021 0.000 2.379 169 D HA 0.135 4.775 4.640 0.001 0.000 0.218 169 D C -0.654 175.384 176.300 -0.438 0.000 1.006 169 D CA 1.261 55.121 54.000 -0.232 0.000 0.893 169 D CB 0.213 40.855 40.800 -0.264 0.000 1.019 169 D HN 0.570 nan 8.370 nan 0.000 0.503 170 Y N 0.200 120.534 120.300 0.056 0.000 2.442 170 Y HA 0.424 4.975 4.550 0.001 0.000 0.344 170 Y C -0.346 175.594 175.900 0.066 0.000 0.976 170 Y CA -1.051 57.085 58.100 0.061 0.000 1.040 170 Y CB 2.417 40.927 38.460 0.083 0.000 1.228 170 Y HN -0.403 nan 8.280 nan 0.000 0.451 171 V N 4.938 124.976 119.914 0.206 0.000 2.444 171 V HA 0.375 4.495 4.120 0.001 0.000 0.294 171 V C -0.534 175.651 176.094 0.152 0.000 1.022 171 V CA -0.774 61.616 62.300 0.150 0.000 0.850 171 V CB 1.462 33.331 31.823 0.075 0.000 0.992 171 V HN 0.528 nan 8.190 nan 0.000 0.426 172 I N 3.197 123.866 120.570 0.165 0.000 2.291 172 I HA 0.241 4.411 4.170 0.001 0.000 0.290 172 I C 0.228 176.440 176.117 0.159 0.000 1.050 172 I CA -0.151 61.235 61.300 0.143 0.000 1.245 172 I CB 0.916 39.004 38.000 0.147 0.000 1.405 172 I HN 0.698 nan 8.210 nan 0.000 0.478 173 D N 5.811 126.294 120.400 0.139 0.000 2.383 173 D HA -0.020 4.620 4.640 0.001 0.000 0.245 173 D C 0.871 177.271 176.300 0.166 0.000 1.263 173 D CA 0.392 54.507 54.000 0.190 0.000 0.936 173 D CB 0.107 40.982 40.800 0.124 0.000 1.053 173 D HN 0.494 nan 8.370 nan 0.000 0.507 174 N N 2.423 121.230 118.700 0.177 0.000 2.320 174 N HA -0.035 4.705 4.740 0.001 0.000 0.237 174 N C 0.654 176.219 175.510 0.092 0.000 1.129 174 N CA -0.084 53.032 53.050 0.110 0.000 0.854 174 N CB 0.346 38.886 38.487 0.089 0.000 1.083 174 N HN 0.373 nan 8.380 nan 0.000 0.504 175 S N -1.754 114.024 115.700 0.132 0.000 2.439 175 S HA 0.143 4.613 4.470 0.001 0.000 0.224 175 S C 1.367 176.008 174.600 0.068 0.000 1.029 175 S CA 0.135 58.392 58.200 0.096 0.000 0.946 175 S CB 0.034 63.341 63.200 0.178 0.000 0.797 175 S HN 0.254 nan 8.310 nan 0.000 0.504 176 G N 2.005 110.851 108.800 0.076 0.000 2.624 176 G HA2 0.426 4.387 3.960 0.001 0.000 0.217 176 G HA3 0.426 4.387 3.960 0.001 0.000 0.217 176 G C 0.040 174.961 174.900 0.035 0.000 1.506 176 G CA 0.010 45.141 45.100 0.051 0.000 1.072 176 G HN 0.659 nan 8.290 nan 0.000 0.568 177 S N -0.238 115.479 115.700 0.029 0.000 2.601 177 S HA 0.191 4.661 4.470 0.001 0.000 0.271 177 S C 1.867 176.484 174.600 0.027 0.000 1.305 177 S CA -0.254 57.958 58.200 0.020 0.000 1.022 177 S CB 0.974 64.182 63.200 0.013 0.000 0.940 177 S HN 0.557 nan 8.310 nan 0.000 0.525 178 I N -0.097 120.484 120.570 0.019 0.000 2.185 178 I HA -0.188 3.983 4.170 0.001 0.000 0.246 178 I C 2.289 178.437 176.117 0.052 0.000 1.088 178 I CA 1.943 63.260 61.300 0.028 0.000 1.347 178 I CB -2.272 35.733 38.000 0.007 0.000 1.041 178 I HN 0.793 nan 8.210 nan 0.000 0.415 179 E N 1.486 121.704 120.200 0.030 0.000 2.070 179 E HA -0.293 4.057 4.350 0.001 0.000 0.197 179 E C 2.122 178.776 176.600 0.091 0.000 1.004 179 E CA 1.941 58.369 56.400 0.046 0.000 0.805 179 E CB -0.228 29.477 29.700 0.010 0.000 0.744 179 E HN 0.545 nan 8.360 nan 0.000 0.451 180 E N -0.803 119.434 120.200 0.061 0.000 2.204 180 E HA -0.120 4.230 4.350 0.001 0.000 0.195 180 E C 1.777 178.412 176.600 0.059 0.000 0.990 180 E CA 1.681 58.115 56.400 0.058 0.000 0.821 180 E CB -0.404 29.324 29.700 0.047 0.000 0.750 180 E HN 0.276 nan 8.360 nan 0.000 0.477 181 T N -0.590 114.003 114.554 0.064 0.000 2.809 181 T HA -0.105 4.245 4.350 0.001 0.000 0.260 181 T C 1.359 176.067 174.700 0.015 0.000 1.039 181 T CA 1.102 63.227 62.100 0.042 0.000 1.141 181 T CB -0.647 68.248 68.868 0.045 0.000 0.869 181 T HN 0.320 nan 8.240 nan 0.000 0.437 182 Y N 2.567 122.829 120.300 -0.062 0.000 2.114 182 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 182 Y C 2.248 178.096 175.900 -0.087 0.000 1.165 182 Y CA 1.516 59.561 58.100 -0.091 0.000 1.148 182 Y CB -0.123 38.293 38.460 -0.072 0.000 0.972 182 Y HN -0.080 nan 8.280 nan 0.000 0.504 183 K N 0.459 120.876 120.400 0.029 0.000 2.009 183 K HA -0.227 4.094 4.320 0.001 0.000 0.210 183 K C 2.047 178.579 176.600 -0.115 0.000 1.049 183 K CA 2.124 58.391 56.287 -0.033 0.000 0.929 183 K CB -0.655 31.875 32.500 0.050 0.000 0.714 183 K HN 0.588 nan 8.250 nan 0.000 0.440 184 Q N 0.354 120.108 119.800 -0.076 0.000 2.020 184 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 184 Q C 2.237 178.153 176.000 -0.141 0.000 0.982 184 Q CA 1.496 57.262 55.803 -0.062 0.000 0.838 184 Q CB -0.375 28.360 28.738 -0.005 0.000 0.899 184 Q HN 0.016 nan 8.270 nan 0.000 0.423 185 V N 1.750 121.516 119.914 -0.246 0.000 2.233 185 V HA -0.377 3.744 4.120 0.001 0.000 0.252 185 V C 2.340 178.162 176.094 -0.453 0.000 1.063 185 V CA 2.398 64.412 62.300 -0.477 0.000 1.032 185 V CB -0.749 30.666 31.823 -0.680 0.000 0.645 185 V HN 0.372 nan 8.190 nan 0.000 0.446 186 K N 0.193 120.313 120.400 -0.468 0.000 2.001 186 K HA -0.303 4.018 4.320 0.001 0.000 0.214 186 K C 2.333 178.862 176.600 -0.119 0.000 1.050 186 K CA 2.356 58.449 56.287 -0.325 0.000 0.934 186 K CB -0.273 31.981 32.500 -0.410 0.000 0.718 186 K HN 0.396 nan 8.250 nan 0.000 0.443 187 K N 0.194 120.525 120.400 -0.115 0.000 2.074 187 K HA -0.166 4.155 4.320 0.001 0.000 0.209 187 K C 1.876 178.447 176.600 -0.049 0.000 1.048 187 K CA 1.759 58.016 56.287 -0.051 0.000 0.926 187 K CB -0.080 32.403 32.500 -0.028 0.000 0.713 187 K HN 0.041 nan 8.250 nan 0.000 0.444 188 V N 0.355 120.228 119.914 -0.068 0.000 2.295 188 V HA -0.264 3.857 4.120 0.001 0.000 0.246 188 V C 2.031 178.071 176.094 -0.089 0.000 1.049 188 V CA 2.036 64.251 62.300 -0.143 0.000 1.024 188 V CB -0.629 31.152 31.823 -0.070 0.000 0.648 188 V HN 0.405 nan 8.190 nan 0.000 0.447 189 Y N 1.416 121.685 120.300 -0.052 0.000 2.128 189 Y HA -0.272 4.278 4.550 0.001 0.000 0.284 189 Y C 2.552 178.439 175.900 -0.022 0.000 1.154 189 Y CA 2.215 60.334 58.100 0.032 0.000 1.149 189 Y CB -0.106 38.359 38.460 0.007 0.000 0.976 189 Y HN 0.372 nan 8.280 nan 0.000 0.505 190 E N -0.236 119.905 120.200 -0.098 0.000 2.268 190 E HA -0.212 4.139 4.350 0.001 0.000 0.195 190 E C 1.852 178.359 176.600 -0.155 0.000 0.995 190 E CA 1.058 57.362 56.400 -0.159 0.000 0.836 190 E CB -0.101 29.580 29.700 -0.032 0.000 0.763 190 E HN 0.627 nan 8.360 nan 0.000 0.491 191 E N 0.298 120.419 120.200 -0.132 0.000 2.318 191 E HA -0.006 4.345 4.350 0.001 0.000 0.193 191 E C 1.657 178.197 176.600 -0.101 0.000 0.998 191 E CA 0.136 56.487 56.400 -0.083 0.000 0.859 191 E CB 0.319 30.001 29.700 -0.029 0.000 0.812 191 E HN 0.234 nan 8.360 nan 0.000 0.492 192 L N -0.063 121.048 121.223 -0.186 0.000 2.529 192 L HA 0.050 4.390 4.340 0.001 0.000 0.223 192 L C 1.916 178.685 176.870 -0.168 0.000 1.113 192 L CA 0.892 55.647 54.840 -0.141 0.000 0.861 192 L CB 0.353 42.327 42.059 -0.142 0.000 1.012 192 L HN 0.152 nan 8.230 nan 0.000 0.461 193 T N -4.109 110.272 114.554 -0.289 0.000 3.010 193 T HA 0.095 4.445 4.350 0.001 0.000 0.257 193 T C 1.056 175.656 174.700 -0.166 0.000 1.020 193 T CA -0.437 61.494 62.100 -0.282 0.000 0.938 193 T CB 0.279 68.806 68.868 -0.568 0.000 1.049 193 T HN 0.089 nan 8.240 nan 0.000 0.522 194 R N 0.000 120.421 120.500 -0.132 0.000 2.786 194 R HA 0.000 4.340 4.340 0.001 0.000 0.208 194 R CA 0.000 56.058 56.100 -0.071 0.000 0.921 194 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535