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 3pag_1_B DATA FIRST_RESID 31 DATA SEQUENCE MHISSQQHEK AIKSYFDEAQ TQGVIIIKEG KNLSTYGNAL ARANKEYVPA DATA SEQUENCE STFKMLNALI GLENHKATTN EIFKWDGKKR TYPMWEKDMT LGEAMALSAD DATA SEQUENCE PVYQELARRT GLELMQKEVK RVNFGNTNIG TQVDNFWLVG PLKITPVQEV DATA SEQUENCE NFADDLAHNR LPFKLETQEE VKKMLLIKEV NGSKIYAKSG WGMGVTPQVG DATA SEQUENCE WLTGWVEQAN GKKIPFSLNL EMKEGMSGSI RNEITYKSLE NLGII 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 31 M HA 0.000 nan 4.480 nan 0.000 0.227 31 M C 0.000 176.206 176.300 -0.156 0.000 1.140 31 M CA 0.000 55.129 55.300 -0.285 0.000 0.988 31 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 32 H N 2.111 121.204 119.070 0.040 0.000 2.586 32 H HA 0.418 4.980 4.556 0.010 0.000 0.273 32 H C 0.144 175.470 175.328 -0.005 0.000 0.997 32 H CA 0.167 56.227 56.048 0.020 0.000 1.177 32 H CB 0.137 29.906 29.762 0.011 0.000 1.471 32 H HN 0.430 nan 8.280 nan 0.000 0.538 33 I N 2.878 123.472 120.570 0.040 0.000 2.556 33 I HA -0.047 4.129 4.170 0.010 0.000 0.284 33 I C 0.859 176.919 176.117 -0.095 0.000 1.114 33 I CA -0.141 61.093 61.300 -0.109 0.000 1.418 33 I CB 0.683 38.476 38.000 -0.345 0.000 1.394 33 I HN 0.126 nan 8.210 nan 0.000 0.552 34 S N 3.458 119.108 115.700 -0.083 0.000 2.593 34 S HA 0.056 4.532 4.470 0.010 0.000 0.269 34 S C 1.226 175.850 174.600 0.040 0.000 1.334 34 S CA -0.209 57.992 58.200 0.002 0.000 1.015 34 S CB 1.492 64.693 63.200 0.002 0.000 0.912 34 S HN 0.769 nan 8.310 nan 0.000 0.541 35 S N 0.527 116.308 115.700 0.136 0.000 2.423 35 S HA -0.207 4.269 4.470 0.010 0.000 0.231 35 S C 1.816 176.512 174.600 0.161 0.000 1.014 35 S CA 1.008 59.345 58.200 0.228 0.000 0.965 35 S CB -0.787 62.535 63.200 0.205 0.000 0.785 35 S HN 0.854 nan 8.310 nan 0.000 0.495 36 Q N 1.027 120.876 119.800 0.081 0.000 2.061 36 Q HA -0.270 4.076 4.340 0.010 0.000 0.204 36 Q C 2.449 178.467 176.000 0.029 0.000 0.984 36 Q CA 1.911 57.745 55.803 0.051 0.000 0.846 36 Q CB -0.380 28.373 28.738 0.025 0.000 0.902 36 Q HN 0.832 nan 8.270 nan 0.000 0.421 37 Q N -0.832 118.956 119.800 -0.020 0.000 2.084 37 Q HA -0.230 4.116 4.340 0.010 0.000 0.202 37 Q C 1.733 177.699 176.000 -0.056 0.000 0.978 37 Q CA 1.888 57.649 55.803 -0.070 0.000 0.844 37 Q CB -0.115 28.543 28.738 -0.134 0.000 0.898 37 Q HN 0.635 nan 8.270 nan 0.000 0.426 38 H N -0.039 119.039 119.070 0.013 0.000 2.319 38 H HA -0.124 4.437 4.556 0.010 0.000 0.299 38 H C 1.983 177.304 175.328 -0.011 0.000 1.092 38 H CA 1.748 57.786 56.048 -0.018 0.000 1.302 38 H CB 0.150 29.907 29.762 -0.008 0.000 1.373 38 H HN 0.393 nan 8.280 nan 0.000 0.497 39 E N 0.386 120.722 120.200 0.226 0.000 2.118 39 E HA -0.196 4.160 4.350 0.010 0.000 0.195 39 E C 2.117 178.762 176.600 0.076 0.000 0.992 39 E CA 1.001 57.535 56.400 0.224 0.000 0.804 39 E CB 0.078 29.892 29.700 0.190 0.000 0.741 39 E HN 0.386 nan 8.360 nan 0.000 0.458 40 K N 0.710 121.121 120.400 0.018 0.000 2.044 40 K HA -0.042 4.284 4.320 0.010 0.000 0.204 40 K C 2.207 178.732 176.600 -0.125 0.000 1.049 40 K CA 0.968 57.233 56.287 -0.037 0.000 0.945 40 K CB -0.084 32.398 32.500 -0.030 0.000 0.724 40 K HN 0.070 nan 8.250 nan 0.000 0.440 41 A N 1.509 124.231 122.820 -0.163 0.000 1.883 41 A HA -0.163 4.163 4.320 0.010 0.000 0.217 41 A C 2.102 179.209 177.584 -0.796 0.000 1.186 41 A CA 1.689 53.503 52.037 -0.371 0.000 0.624 41 A CB -0.617 18.265 19.000 -0.198 0.000 0.822 41 A HN 0.372 nan 8.150 nan 0.000 0.444 42 I N -0.649 119.664 120.570 -0.429 0.000 2.286 42 I HA -0.218 3.958 4.170 0.010 0.000 0.245 42 I C 2.451 178.547 176.117 -0.035 0.000 1.104 42 I CA 1.654 62.781 61.300 -0.289 0.000 1.397 42 I CB -0.191 37.821 38.000 0.020 0.000 1.072 42 I HN 0.387 nan 8.210 nan 0.000 0.417 43 K N 1.112 121.498 120.400 -0.023 0.000 2.113 43 K HA -0.260 4.066 4.320 0.010 0.000 0.208 43 K C 2.264 178.881 176.600 0.028 0.000 1.047 43 K CA 2.117 58.415 56.287 0.019 0.000 0.928 43 K CB -0.157 32.328 32.500 -0.024 0.000 0.716 43 K HN 0.415 nan 8.250 nan 0.000 0.446 44 S N -0.468 115.149 115.700 -0.138 0.000 2.402 44 S HA -0.162 4.314 4.470 0.010 0.000 0.229 44 S C 1.914 176.521 174.600 0.011 0.000 1.021 44 S CA 0.807 58.950 58.200 -0.095 0.000 0.974 44 S CB -0.742 62.373 63.200 -0.141 0.000 0.800 44 S HN 0.521 nan 8.310 nan 0.000 0.484 45 Y N 0.397 120.745 120.300 0.080 0.000 2.242 45 Y HA -0.011 4.544 4.550 0.009 0.000 0.291 45 Y C 2.145 177.986 175.900 -0.097 0.000 1.137 45 Y CA 0.811 58.882 58.100 -0.048 0.000 1.181 45 Y CB -0.551 37.823 38.460 -0.143 0.000 0.989 45 Y HN 0.222 nan 8.280 nan 0.000 0.527 46 F N 0.511 120.510 119.950 0.080 0.000 2.113 46 F HA -0.204 4.329 4.527 0.009 0.000 0.297 46 F C 2.048 177.847 175.800 -0.002 0.000 1.103 46 F CA 1.253 59.263 58.000 0.016 0.000 1.248 46 F CB -0.639 38.358 39.000 -0.006 0.000 0.999 46 F HN 0.026 nan 8.300 nan 0.000 0.475 47 D N 0.264 120.778 120.400 0.190 0.000 2.123 47 D HA -0.182 4.464 4.640 0.010 0.000 0.196 47 D C 2.011 178.347 176.300 0.061 0.000 0.992 47 D CA 1.402 55.457 54.000 0.092 0.000 0.833 47 D CB -0.424 40.409 40.800 0.054 0.000 0.954 47 D HN 0.372 nan 8.370 nan 0.000 0.455 48 E N -0.072 120.166 120.200 0.062 0.000 2.274 48 E HA 0.005 4.361 4.350 0.010 0.000 0.194 48 E C 1.661 178.266 176.600 0.009 0.000 0.996 48 E CA 0.605 57.028 56.400 0.038 0.000 0.840 48 E CB 0.084 29.817 29.700 0.056 0.000 0.772 48 E HN 0.166 nan 8.360 nan 0.000 0.491 49 A N 0.528 123.344 122.820 -0.006 0.000 2.251 49 A HA -0.060 4.266 4.320 0.010 0.000 0.209 49 A C 0.222 177.794 177.584 -0.021 0.000 1.187 49 A CA 0.026 52.038 52.037 -0.042 0.000 0.823 49 A CB -0.146 18.793 19.000 -0.103 0.000 0.846 49 A HN 0.209 nan 8.150 nan 0.000 0.486 50 Q N -0.120 119.684 119.800 0.007 0.000 2.435 50 Q HA -0.190 4.156 4.340 0.010 0.000 0.312 50 Q C 0.152 176.156 176.000 0.007 0.000 1.333 50 Q CA 1.047 56.856 55.803 0.011 0.000 0.883 50 Q CB -2.602 26.138 28.738 0.003 0.000 1.170 50 Q HN 0.586 nan 8.270 nan 0.000 0.443 51 T N -1.148 113.422 114.554 0.027 0.000 2.773 51 T HA 0.542 4.898 4.350 0.010 0.000 0.278 51 T C -1.275 173.462 174.700 0.061 0.000 1.011 51 T CA -0.533 61.581 62.100 0.023 0.000 1.014 51 T CB 1.824 70.688 68.868 -0.006 0.000 1.293 51 T HN 0.229 nan 8.240 nan 0.000 0.554 52 Q N -0.333 119.489 119.800 0.037 0.000 2.340 52 Q HA 0.733 5.079 4.340 0.010 0.000 0.268 52 Q C -0.309 175.693 176.000 0.003 0.000 1.031 52 Q CA -0.566 55.244 55.803 0.011 0.000 0.804 52 Q CB 2.191 30.913 28.738 -0.025 0.000 1.286 52 Q HN 1.021 nan 8.270 nan 0.000 0.448 53 G N -0.175 108.575 108.800 -0.084 0.000 2.559 53 G HA2 0.611 4.577 3.960 0.010 0.000 0.291 53 G HA3 0.611 4.577 3.960 0.010 0.000 0.291 53 G C -1.966 172.562 174.900 -0.620 0.000 1.424 53 G CA -0.486 44.533 45.100 -0.135 0.000 0.786 53 G HN 0.491 nan 8.290 nan 0.000 0.485 54 V N 0.004 119.696 119.914 -0.369 0.000 3.007 54 V HA 0.861 4.987 4.120 0.010 0.000 0.311 54 V C -1.337 174.778 176.094 0.036 0.000 1.120 54 V CA -0.990 61.109 62.300 -0.335 0.000 0.980 54 V CB 1.978 33.716 31.823 -0.141 0.000 1.033 54 V HN 0.987 nan 8.190 nan 0.000 0.429 55 I N 5.533 126.192 120.570 0.149 0.000 2.478 55 I HA 0.576 4.752 4.170 0.010 0.000 0.287 55 I C -1.182 175.110 176.117 0.293 0.000 1.042 55 I CA -0.605 60.889 61.300 0.322 0.000 1.067 55 I CB 1.482 39.736 38.000 0.424 0.000 1.233 55 I HN 0.614 nan 8.210 nan 0.000 0.431 56 I N 8.039 128.781 120.570 0.287 0.000 2.336 56 I HA 0.392 4.568 4.170 0.010 0.000 0.292 56 I C -0.479 175.827 176.117 0.315 0.000 0.991 56 I CA -0.680 60.770 61.300 0.250 0.000 1.227 56 I CB 1.338 39.455 38.000 0.196 0.000 1.366 56 I HN 0.353 nan 8.210 nan 0.000 0.466 57 I N 6.130 126.880 120.570 0.300 0.000 2.404 57 I HA 0.355 4.532 4.170 0.010 0.000 0.293 57 I C -0.125 176.125 176.117 0.222 0.000 0.992 57 I CA -0.682 60.801 61.300 0.305 0.000 1.149 57 I CB 1.631 39.825 38.000 0.322 0.000 1.315 57 I HN 0.567 nan 8.210 nan 0.000 0.446 58 K N 5.370 125.895 120.400 0.209 0.000 2.339 58 K HA 0.418 4.744 4.320 0.010 0.000 0.264 58 K C -0.672 176.013 176.600 0.141 0.000 0.986 58 K CA -0.387 55.989 56.287 0.150 0.000 0.866 58 K CB 1.146 33.723 32.500 0.127 0.000 1.103 58 K HN 0.545 nan 8.250 nan 0.000 0.441 59 E N 2.711 122.976 120.200 0.110 0.000 2.102 59 E HA 0.265 4.621 4.350 0.010 0.000 0.263 59 E C 0.330 176.965 176.600 0.059 0.000 0.894 59 E CA -0.201 56.255 56.400 0.093 0.000 0.746 59 E CB 1.466 31.219 29.700 0.089 0.000 1.129 59 E HN 0.934 nan 8.360 nan 0.000 0.416 60 G N 3.872 112.700 108.800 0.046 0.000 2.574 60 G HA2 -0.421 3.545 3.960 0.010 0.000 0.301 60 G HA3 -0.421 3.545 3.960 0.010 0.000 0.301 60 G C 0.727 175.620 174.900 -0.012 0.000 1.166 60 G CA 0.563 45.665 45.100 0.002 0.000 0.971 60 G HN 0.536 nan 8.290 nan 0.000 0.542 61 K N 1.374 121.768 120.400 -0.010 0.000 2.358 61 K HA 0.173 4.499 4.320 0.010 0.000 0.197 61 K C 0.351 176.957 176.600 0.010 0.000 1.025 61 K CA 0.185 56.466 56.287 -0.010 0.000 1.104 61 K CB 0.160 32.648 32.500 -0.021 0.000 0.855 61 K HN 0.484 nan 8.250 nan 0.000 0.531 62 N N 1.573 120.287 118.700 0.022 0.000 2.408 62 N HA 0.179 4.925 4.740 0.010 0.000 0.257 62 N C -1.014 174.522 175.510 0.043 0.000 1.064 62 N CA -0.290 52.776 53.050 0.027 0.000 0.952 62 N CB 0.986 39.490 38.487 0.027 0.000 1.093 62 N HN -0.074 nan 8.380 nan 0.000 0.490 63 L N 1.705 122.948 121.223 0.034 0.000 2.326 63 L HA 0.341 4.687 4.340 0.010 0.000 0.278 63 L C 0.160 177.039 176.870 0.014 0.000 1.092 63 L CA -0.175 54.691 54.840 0.044 0.000 0.810 63 L CB 0.977 43.059 42.059 0.038 0.000 1.153 63 L HN 0.472 nan 8.230 nan 0.000 0.439 64 S N 0.781 116.495 115.700 0.023 0.000 2.500 64 S HA 0.539 5.016 4.470 0.010 0.000 0.301 64 S C -0.448 174.055 174.600 -0.161 0.000 1.092 64 S CA -0.620 57.519 58.200 -0.102 0.000 1.030 64 S CB 1.981 65.169 63.200 -0.020 0.000 1.031 64 S HN 0.547 nan 8.310 nan 0.000 0.483 65 T N 3.485 117.827 114.554 -0.353 0.000 2.779 65 T HA 0.611 4.967 4.350 0.010 0.000 0.280 65 T C -1.243 173.180 174.700 -0.461 0.000 0.987 65 T CA -0.217 61.736 62.100 -0.244 0.000 0.966 65 T CB 0.324 69.110 68.868 -0.138 0.000 0.933 65 T HN 0.448 nan 8.240 nan 0.000 0.442 66 Y N 0.758 121.054 120.300 -0.006 0.000 2.662 66 Y HA 0.814 5.369 4.550 0.009 0.000 0.335 66 Y C 0.893 176.685 175.900 -0.180 0.000 1.066 66 Y CA -0.305 57.773 58.100 -0.037 0.000 1.116 66 Y CB 2.120 40.605 38.460 0.041 0.000 1.308 66 Y HN 1.032 nan 8.280 nan 0.000 0.502 67 G N 1.005 109.766 108.800 -0.065 0.000 2.331 67 G HA2 -0.103 3.863 3.960 0.010 0.000 0.479 67 G HA3 -0.103 3.863 3.960 0.010 0.000 0.479 67 G C -0.766 173.891 174.900 -0.405 0.000 1.262 67 G CA -0.316 44.417 45.100 -0.613 0.000 1.029 67 G HN 0.950 nan 8.290 nan 0.000 0.487 68 N N -0.322 118.071 118.700 -0.512 0.000 2.203 68 N HA 0.545 5.291 4.740 0.010 0.000 0.207 68 N C 0.486 175.889 175.510 -0.178 0.000 1.130 68 N CA 1.090 54.012 53.050 -0.213 0.000 0.861 68 N CB 1.124 39.565 38.487 -0.078 0.000 1.005 68 N HN 1.725 nan 8.380 nan 0.000 0.507 69 A N 0.682 123.359 122.820 -0.239 0.000 3.266 69 A HA 0.401 4.727 4.320 0.010 0.000 0.310 69 A C 0.769 178.275 177.584 -0.130 0.000 1.066 69 A CA -0.569 51.381 52.037 -0.145 0.000 0.839 69 A CB -0.418 18.513 19.000 -0.115 0.000 1.192 69 A HN 0.146 nan 8.150 nan 0.000 0.496 70 L N 0.224 121.379 121.223 -0.113 0.000 2.127 70 L HA -0.224 4.122 4.340 0.010 0.000 0.211 70 L C 2.721 179.562 176.870 -0.050 0.000 1.089 70 L CA 1.741 56.526 54.840 -0.092 0.000 0.757 70 L CB -0.474 41.533 42.059 -0.087 0.000 0.899 70 L HN 0.684 nan 8.230 nan 0.000 0.434 71 A N 0.063 122.863 122.820 -0.034 0.000 2.216 71 A HA -0.124 4.202 4.320 0.010 0.000 0.214 71 A C 2.283 179.880 177.584 0.021 0.000 1.160 71 A CA 0.772 52.803 52.037 -0.009 0.000 0.725 71 A CB -0.453 18.541 19.000 -0.009 0.000 0.784 71 A HN 0.359 nan 8.150 nan 0.000 0.472 72 R N -0.448 120.073 120.500 0.035 0.000 2.189 72 R HA -0.028 4.318 4.340 0.010 0.000 0.223 72 R C 2.318 178.703 176.300 0.143 0.000 1.092 72 R CA 0.829 57.005 56.100 0.127 0.000 0.989 72 R CB -0.393 29.959 30.300 0.088 0.000 0.876 72 R HN 0.507 nan 8.270 nan 0.000 0.457 73 A N 1.625 124.489 122.820 0.072 0.000 1.948 73 A HA -0.169 4.157 4.320 0.010 0.000 0.220 73 A C 1.478 179.117 177.584 0.093 0.000 1.177 73 A CA 1.493 53.580 52.037 0.084 0.000 0.636 73 A CB -0.174 18.850 19.000 0.039 0.000 0.815 73 A HN 0.274 nan 8.150 nan 0.000 0.449 74 N N -0.464 118.269 118.700 0.055 0.000 2.275 74 N HA 0.122 4.868 4.740 0.010 0.000 0.236 74 N C -0.674 174.831 175.510 -0.008 0.000 1.154 74 N CA 0.061 53.130 53.050 0.032 0.000 0.866 74 N CB 0.587 39.082 38.487 0.013 0.000 1.093 74 N HN 0.502 nan 8.380 nan 0.000 0.515 75 K N 0.995 121.377 120.400 -0.030 0.000 2.098 75 K HA 0.293 4.619 4.320 0.010 0.000 0.258 75 K C -0.014 176.368 176.600 -0.363 0.000 0.973 75 K CA -0.367 55.797 56.287 -0.205 0.000 0.898 75 K CB 1.663 33.996 32.500 -0.278 0.000 1.057 75 K HN 0.018 nan 8.250 nan 0.000 0.447 76 E N 1.854 121.809 120.200 -0.407 0.000 2.200 76 E HA 0.201 4.557 4.350 0.010 0.000 0.283 76 E C -1.090 175.212 176.600 -0.496 0.000 1.015 76 E CA -0.260 55.977 56.400 -0.273 0.000 0.819 76 E CB 0.772 30.401 29.700 -0.119 0.000 1.081 76 E HN 0.343 nan 8.360 nan 0.000 0.397 77 Y N -0.158 120.270 120.300 0.213 0.000 2.602 77 Y HA 0.268 4.824 4.550 0.010 0.000 0.342 77 Y C 0.195 176.298 175.900 0.339 0.000 1.029 77 Y CA -1.466 56.783 58.100 0.248 0.000 1.080 77 Y CB 1.048 39.643 38.460 0.224 0.000 1.284 77 Y HN 0.283 nan 8.280 nan 0.000 0.485 78 V N 0.437 120.640 119.914 0.481 0.000 2.763 78 V HA 0.117 4.243 4.120 0.010 0.000 0.306 78 V C -2.049 174.378 176.094 0.555 0.000 1.059 78 V CA -1.088 61.459 62.300 0.411 0.000 1.138 78 V CB 0.821 32.837 31.823 0.321 0.000 0.940 78 V HN 0.746 nan 8.190 nan 0.000 0.489 79 P HA 0.105 nan 4.420 nan 0.000 0.231 79 P C 0.944 178.342 177.300 0.164 0.000 1.168 79 P CA 1.459 64.629 63.100 0.117 0.000 0.779 79 P CB 0.168 32.004 31.700 0.226 0.000 0.844 80 A N 0.567 123.599 122.820 0.353 0.000 5.584 80 A HA -0.275 4.051 4.320 0.010 0.000 0.303 80 A C 1.806 179.528 177.584 0.230 0.000 1.923 80 A CA 1.982 54.252 52.037 0.388 0.000 0.717 80 A CB -2.408 16.860 19.000 0.447 0.000 1.281 80 A HN 0.219 nan 8.150 nan 0.000 0.379 81 S N 0.482 116.277 115.700 0.159 0.000 2.555 81 S HA 0.031 4.507 4.470 0.010 0.000 0.230 81 S C 1.786 176.297 174.600 -0.148 0.000 0.978 81 S CA 1.753 59.919 58.200 -0.056 0.000 0.934 81 S CB -0.740 62.454 63.200 -0.010 0.000 0.766 81 S HN 1.541 nan 8.310 nan 0.000 0.533 82 T N -0.599 113.893 114.554 -0.103 0.000 2.929 82 T HA -0.062 4.294 4.350 0.010 0.000 0.271 82 T C 1.362 175.929 174.700 -0.222 0.000 1.085 82 T CA 0.577 62.570 62.100 -0.178 0.000 1.125 82 T CB -0.612 68.057 68.868 -0.331 0.000 0.874 82 T HN 0.363 nan 8.240 nan 0.000 0.494 83 F N 2.228 121.955 119.950 -0.372 0.000 2.365 83 F HA 0.186 4.719 4.527 0.010 0.000 0.300 83 F C 2.097 177.521 175.800 -0.626 0.000 1.090 83 F CA 0.382 58.068 58.000 -0.523 0.000 1.408 83 F CB -0.271 38.429 39.000 -0.500 0.000 1.060 83 F HN 0.058 nan 8.300 nan 0.000 0.534 84 K N -0.240 119.754 120.400 -0.678 0.000 2.113 84 K HA -0.255 4.071 4.320 0.010 0.000 0.208 84 K C 2.081 178.283 176.600 -0.663 0.000 1.047 84 K CA 2.077 57.839 56.287 -0.875 0.000 0.928 84 K CB -0.306 31.538 32.500 -1.093 0.000 0.716 84 K HN 0.359 nan 8.250 nan 0.000 0.446 85 M N 0.165 119.477 119.600 -0.479 0.000 2.082 85 M HA -0.224 4.262 4.480 0.010 0.000 0.258 85 M C 2.260 178.358 176.300 -0.337 0.000 1.069 85 M CA 1.427 56.571 55.300 -0.260 0.000 1.102 85 M CB -0.345 32.265 32.600 0.017 0.000 1.336 85 M HN 0.144 nan 8.290 nan 0.000 0.404 86 L N 0.542 121.371 121.223 -0.657 0.000 2.095 86 L HA -0.083 4.263 4.340 0.010 0.000 0.204 86 L C 2.057 178.487 176.870 -0.733 0.000 1.080 86 L CA 1.676 56.096 54.840 -0.699 0.000 0.759 86 L CB -1.029 40.347 42.059 -1.138 0.000 0.914 86 L HN 0.258 nan 8.230 nan 0.000 0.439 87 N N 0.387 118.484 118.700 -1.005 0.000 2.061 87 N HA -0.212 4.534 4.740 0.010 0.000 0.193 87 N C 1.789 177.150 175.510 -0.249 0.000 1.030 87 N CA 1.871 54.608 53.050 -0.523 0.000 0.856 87 N CB -0.209 38.010 38.487 -0.448 0.000 1.023 87 N HN 0.483 nan 8.380 nan 0.000 0.424 88 A N 0.918 123.621 122.820 -0.195 0.000 1.877 88 A HA -0.074 4.252 4.320 0.010 0.000 0.216 88 A C 2.577 180.012 177.584 -0.247 0.000 1.186 88 A CA 1.290 53.261 52.037 -0.109 0.000 0.620 88 A CB -0.920 18.061 19.000 -0.032 0.000 0.822 88 A HN 0.359 nan 8.150 nan 0.000 0.443 89 L N -0.552 120.436 121.223 -0.392 0.000 2.012 89 L HA -0.228 4.118 4.340 0.010 0.000 0.210 89 L C 2.511 178.959 176.870 -0.703 0.000 1.073 89 L CA 1.564 55.985 54.840 -0.698 0.000 0.748 89 L CB -0.575 40.804 42.059 -1.133 0.000 0.891 89 L HN 0.386 nan 8.230 nan 0.000 0.431 90 I N -0.404 119.897 120.570 -0.447 0.000 2.226 90 I HA -0.202 3.974 4.170 0.010 0.000 0.245 90 I C 2.614 178.674 176.117 -0.094 0.000 1.100 90 I CA 1.458 62.673 61.300 -0.142 0.000 1.374 90 I CB -0.842 37.161 38.000 0.006 0.000 1.057 90 I HN 0.290 nan 8.210 nan 0.000 0.413 91 G N 0.803 109.538 108.800 -0.109 0.000 2.402 91 G HA2 -0.149 3.817 3.960 0.010 0.000 0.216 91 G HA3 -0.149 3.817 3.960 0.010 0.000 0.216 91 G C 1.715 176.564 174.900 -0.085 0.000 1.162 91 G CA 0.388 45.454 45.100 -0.057 0.000 0.777 91 G HN 0.240 nan 8.290 nan 0.000 0.539 92 L N -0.098 121.042 121.223 -0.139 0.000 2.109 92 L HA 0.031 4.377 4.340 0.010 0.000 0.207 92 L C 2.750 179.479 176.870 -0.235 0.000 1.086 92 L CA 1.300 56.051 54.840 -0.148 0.000 0.760 92 L CB -0.247 41.728 42.059 -0.141 0.000 0.910 92 L HN 0.268 nan 8.230 nan 0.000 0.437 93 E N 0.631 120.700 120.200 -0.217 0.000 2.110 93 E HA -0.182 4.174 4.350 0.010 0.000 0.193 93 E C 1.395 177.820 176.600 -0.290 0.000 0.988 93 E CA 1.138 57.432 56.400 -0.176 0.000 0.804 93 E CB 0.107 29.845 29.700 0.064 0.000 0.745 93 E HN 0.335 nan 8.360 nan 0.000 0.458 94 N N 0.109 118.701 118.700 -0.181 0.000 2.276 94 N HA 0.021 4.767 4.740 0.010 0.000 0.212 94 N C -0.802 174.688 175.510 -0.033 0.000 1.127 94 N CA 0.343 53.344 53.050 -0.082 0.000 0.834 94 N CB 0.084 38.589 38.487 0.030 0.000 1.014 94 N HN 0.279 nan 8.380 nan 0.000 0.491 95 H N -0.694 118.393 119.070 0.027 0.000 2.770 95 H HA -0.110 4.453 4.556 0.010 0.000 0.309 95 H C 0.567 175.906 175.328 0.019 0.000 1.206 95 H CA 0.446 56.505 56.048 0.019 0.000 1.147 95 H CB -0.818 28.953 29.762 0.016 0.000 1.422 95 H HN 0.034 nan 8.280 nan 0.000 0.420 96 K N -0.638 119.805 120.400 0.071 0.000 2.367 96 K HA 0.622 4.948 4.320 0.010 0.000 0.194 96 K C 0.770 177.414 176.600 0.073 0.000 1.027 96 K CA 0.876 57.206 56.287 0.072 0.000 1.075 96 K CB 1.016 33.556 32.500 0.067 0.000 0.845 96 K HN 0.472 nan 8.250 nan 0.000 0.529 97 A N 0.212 123.075 122.820 0.070 0.000 2.586 97 A HA 0.530 4.856 4.320 0.010 0.000 0.291 97 A C -0.707 176.914 177.584 0.062 0.000 1.062 97 A CA -0.604 51.482 52.037 0.081 0.000 0.666 97 A CB 0.836 19.966 19.000 0.216 0.000 1.281 97 A HN 0.091 nan 8.150 nan 0.000 0.421 98 T N -2.469 112.117 114.554 0.054 0.000 2.926 98 T HA 0.598 4.954 4.350 0.010 0.000 0.289 98 T C 0.992 175.727 174.700 0.058 0.000 1.054 98 T CA 0.292 62.421 62.100 0.048 0.000 1.015 98 T CB 1.127 70.016 68.868 0.034 0.000 1.167 98 T HN 1.634 nan 8.240 nan 0.000 0.526 99 T N -1.817 112.761 114.554 0.041 0.000 3.113 99 T HA -0.027 4.329 4.350 0.010 0.000 0.263 99 T C 1.092 175.822 174.700 0.050 0.000 1.143 99 T CA 1.034 63.160 62.100 0.043 0.000 1.090 99 T CB -0.964 67.920 68.868 0.027 0.000 0.922 99 T HN 0.860 nan 8.240 nan 0.000 0.521 100 N N -0.212 118.513 118.700 0.042 0.000 2.197 100 N HA 0.108 4.854 4.740 0.010 0.000 0.201 100 N C 0.392 175.921 175.510 0.032 0.000 1.148 100 N CA -0.585 52.487 53.050 0.036 0.000 0.883 100 N CB 0.040 38.540 38.487 0.023 0.000 1.012 100 N HN 0.446 nan 8.380 nan 0.000 0.507 101 E N 1.351 121.566 120.200 0.025 0.000 2.529 101 E HA -0.003 4.353 4.350 0.010 0.000 0.259 101 E C -0.705 175.899 176.600 0.007 0.000 0.966 101 E CA 0.007 56.381 56.400 -0.043 0.000 0.937 101 E CB 0.577 30.190 29.700 -0.144 0.000 0.923 101 E HN 0.302 nan 8.360 nan 0.000 0.468 102 I N 5.376 125.922 120.570 -0.041 0.000 2.304 102 I HA 0.127 4.303 4.170 0.010 0.000 0.291 102 I C -0.561 175.542 176.117 -0.023 0.000 1.018 102 I CA -0.498 60.827 61.300 0.041 0.000 1.260 102 I CB 0.508 38.529 38.000 0.036 0.000 1.390 102 I HN 0.432 nan 8.210 nan 0.000 0.475 103 F N 6.167 126.108 119.950 -0.015 0.000 2.438 103 F HA 0.278 4.812 4.527 0.011 0.000 0.360 103 F C 0.749 176.571 175.800 0.037 0.000 1.118 103 F CA -0.431 57.562 58.000 -0.012 0.000 1.164 103 F CB 0.339 39.306 39.000 -0.054 0.000 1.131 103 F HN 0.298 nan 8.300 nan 0.000 0.527 104 K N 3.308 123.799 120.400 0.152 0.000 2.276 104 K HA 0.055 4.381 4.320 0.010 0.000 0.283 104 K C -0.563 176.176 176.600 0.231 0.000 1.044 104 K CA -0.658 55.726 56.287 0.162 0.000 0.944 104 K CB 0.583 33.129 32.500 0.077 0.000 1.012 104 K HN 0.580 nan 8.250 nan 0.000 0.472 105 W N 5.119 126.464 121.300 0.074 0.000 2.295 105 W HA -0.080 4.586 4.660 0.010 0.000 0.335 105 W C 0.495 177.049 176.519 0.058 0.000 1.351 105 W CA -0.215 57.174 57.345 0.074 0.000 1.273 105 W CB 0.280 29.788 29.460 0.079 0.000 1.214 105 W HN 0.717 nan 8.180 nan 0.000 0.563 106 D N 3.056 123.330 120.400 -0.210 0.000 2.363 106 D HA 0.051 4.698 4.640 0.010 0.000 0.226 106 D C 1.708 177.589 176.300 -0.700 0.000 1.020 106 D CA 0.711 54.515 54.000 -0.326 0.000 0.892 106 D CB -0.460 40.267 40.800 -0.122 0.000 0.900 106 D HN 0.787 nan 8.370 nan 0.000 0.531 107 G N 0.065 107.831 108.800 -1.724 0.000 2.159 107 G HA2 -0.302 3.664 3.960 0.010 0.000 0.256 107 G HA3 -0.302 3.664 3.960 0.010 0.000 0.256 107 G C 0.134 174.595 174.900 -0.732 0.000 0.977 107 G CA 0.230 44.193 45.100 -1.897 0.000 0.652 107 G HN 0.469 nan 8.290 nan 0.000 0.531 108 K N 0.814 121.044 120.400 -0.284 0.000 2.118 108 K HA 0.613 4.939 4.320 0.010 0.000 0.264 108 K C 0.695 177.538 176.600 0.404 0.000 1.000 108 K CA 0.049 56.391 56.287 0.092 0.000 0.929 108 K CB 0.717 33.262 32.500 0.073 0.000 1.021 108 K HN 0.442 nan 8.250 nan 0.000 0.463 109 K N 3.036 123.604 120.400 0.280 0.000 2.448 109 K HA 0.011 4.337 4.320 0.010 0.000 0.278 109 K C 0.112 176.854 176.600 0.236 0.000 1.009 109 K CA 0.428 56.872 56.287 0.262 0.000 0.995 109 K CB -0.030 32.549 32.500 0.132 0.000 0.917 109 K HN 0.568 nan 8.250 nan 0.000 0.481 110 R N 1.435 122.053 120.500 0.198 0.000 2.732 110 R HA 0.331 4.677 4.340 0.010 0.000 0.278 110 R C 1.244 177.540 176.300 -0.008 0.000 0.976 110 R CA -0.562 55.651 56.100 0.188 0.000 0.963 110 R CB 1.510 32.002 30.300 0.319 0.000 1.150 110 R HN 0.791 nan 8.270 nan 0.000 0.478 111 T N 0.639 115.146 114.554 -0.079 0.000 2.721 111 T HA -0.167 4.189 4.350 0.010 0.000 0.268 111 T C 0.055 174.222 174.700 -0.888 0.000 1.038 111 T CA 1.679 63.483 62.100 -0.494 0.000 1.145 111 T CB -0.189 68.319 68.868 -0.601 0.000 0.858 111 T HN 0.399 nan 8.240 nan 0.000 0.459 112 Y N -0.655 119.335 120.300 -0.517 0.000 2.391 112 Y HA 0.381 4.935 4.550 0.007 0.000 0.341 112 Y C -2.119 173.530 175.900 -0.418 0.000 0.965 112 Y CA -2.942 54.785 58.100 -0.620 0.000 1.067 112 Y CB 1.604 39.396 38.460 -1.114 0.000 1.199 112 Y HN -0.156 nan 8.280 nan 0.000 0.450 113 P HA -0.211 nan 4.420 nan 0.000 0.218 113 P C 1.505 178.725 177.300 -0.133 0.000 1.148 113 P CA 1.953 64.970 63.100 -0.138 0.000 0.822 113 P CB 0.049 31.686 31.700 -0.105 0.000 0.784 114 M N -4.453 115.077 119.600 -0.116 0.000 2.346 114 M HA -0.089 4.397 4.480 0.010 0.000 0.263 114 M C 1.099 177.473 176.300 0.123 0.000 1.064 114 M CA 1.670 56.949 55.300 -0.034 0.000 1.083 114 M CB -1.013 31.567 32.600 -0.034 0.000 1.399 114 M HN -0.107 nan 8.290 nan 0.000 0.435 115 W N 2.136 123.386 121.300 -0.083 0.000 3.047 115 W HA 0.168 4.836 4.660 0.014 0.000 0.250 115 W C 0.424 176.760 176.519 -0.306 0.000 1.314 115 W CA -0.000 57.285 57.345 -0.100 0.000 1.540 115 W CB -0.675 28.789 29.460 0.008 0.000 1.127 115 W HN 0.362 nan 8.180 nan 0.000 0.679 116 E N 1.499 121.488 120.200 -0.352 0.000 2.515 116 E HA 0.110 4.466 4.350 0.010 0.000 0.315 116 E C 0.243 176.217 176.600 -1.043 0.000 1.523 116 E CA 0.144 55.774 56.400 -1.284 0.000 1.704 116 E CB -0.548 28.371 29.700 -1.301 0.000 1.395 116 E HN 0.174 nan 8.360 nan 0.000 0.490 117 K N -0.977 119.178 120.400 -0.407 0.000 2.615 117 K HA 0.309 4.635 4.320 0.010 0.000 0.291 117 K C -1.552 175.134 176.600 0.143 0.000 1.017 117 K CA -1.050 55.218 56.287 -0.032 0.000 0.882 117 K CB 1.111 33.591 32.500 -0.034 0.000 1.522 117 K HN -0.244 nan 8.250 nan 0.000 0.412 118 D N 2.224 122.730 120.400 0.177 0.000 2.304 118 D HA 0.354 5.001 4.640 0.010 0.000 0.250 118 D C -0.019 176.357 176.300 0.125 0.000 1.107 118 D CA 0.109 54.213 54.000 0.174 0.000 0.885 118 D CB 0.970 41.862 40.800 0.154 0.000 1.192 118 D HN 0.614 nan 8.370 nan 0.000 0.436 119 M N -1.296 118.388 119.600 0.140 0.000 2.603 119 M HA 0.398 4.884 4.480 0.010 0.000 0.275 119 M C -0.475 175.918 176.300 0.154 0.000 1.226 119 M CA -0.964 54.400 55.300 0.107 0.000 0.870 119 M CB 1.978 34.612 32.600 0.058 0.000 1.716 119 M HN 0.196 nan 8.290 nan 0.000 0.482 120 T N -0.863 113.758 114.554 0.112 0.000 2.788 120 T HA 0.441 4.797 4.350 0.010 0.000 0.280 120 T C 1.153 175.861 174.700 0.013 0.000 0.984 120 T CA -0.852 61.325 62.100 0.129 0.000 0.972 120 T CB 0.916 69.834 68.868 0.083 0.000 1.039 120 T HN 0.742 nan 8.240 nan 0.000 0.530 121 L N 0.765 121.971 121.223 -0.029 0.000 2.042 121 L HA -0.004 4.342 4.340 0.010 0.000 0.210 121 L C 2.967 179.837 176.870 0.001 0.000 1.076 121 L CA 1.823 56.561 54.840 -0.170 0.000 0.749 121 L CB -1.115 40.866 42.059 -0.130 0.000 0.893 121 L HN 1.014 nan 8.230 nan 0.000 0.432 122 G N -0.716 108.098 108.800 0.023 0.000 2.403 122 G HA2 -0.190 3.776 3.960 0.010 0.000 0.216 122 G HA3 -0.190 3.776 3.960 0.010 0.000 0.216 122 G C 1.408 176.326 174.900 0.031 0.000 1.154 122 G CA 0.345 45.466 45.100 0.035 0.000 0.784 122 G HN 0.385 nan 8.290 nan 0.000 0.538 123 E N 0.566 120.783 120.200 0.028 0.000 2.077 123 E HA -0.015 4.341 4.350 0.010 0.000 0.193 123 E C 2.875 179.492 176.600 0.029 0.000 0.989 123 E CA 0.826 57.243 56.400 0.029 0.000 0.800 123 E CB -0.167 29.554 29.700 0.034 0.000 0.746 123 E HN 0.393 nan 8.360 nan 0.000 0.452 124 A N 0.841 123.672 122.820 0.019 0.000 1.972 124 A HA -0.200 4.126 4.320 0.010 0.000 0.219 124 A C 2.109 179.741 177.584 0.079 0.000 1.169 124 A CA 1.456 53.508 52.037 0.025 0.000 0.635 124 A CB -0.395 18.571 19.000 -0.056 0.000 0.810 124 A HN 0.212 nan 8.150 nan 0.000 0.446 125 M N 0.115 119.770 119.600 0.090 0.000 2.086 125 M HA -0.015 4.471 4.480 0.010 0.000 0.261 125 M C 2.150 178.421 176.300 -0.048 0.000 1.067 125 M CA 1.867 57.131 55.300 -0.059 0.000 1.116 125 M CB -0.444 32.134 32.600 -0.036 0.000 1.348 125 M HN 0.349 nan 8.290 nan 0.000 0.407 126 A N -0.288 122.530 122.820 -0.004 0.000 1.930 126 A HA -0.051 4.276 4.320 0.010 0.000 0.217 126 A C 2.012 179.617 177.584 0.035 0.000 1.175 126 A CA 1.482 53.523 52.037 0.007 0.000 0.627 126 A CB -0.991 18.016 19.000 0.011 0.000 0.815 126 A HN 0.573 nan 8.150 nan 0.000 0.443 127 L N -0.910 120.350 121.223 0.062 0.000 2.591 127 L HA 0.104 4.450 4.340 0.010 0.000 0.228 127 L C 1.092 178.089 176.870 0.211 0.000 1.133 127 L CA 0.386 55.318 54.840 0.152 0.000 0.880 127 L CB -0.078 42.109 42.059 0.213 0.000 1.033 127 L HN 0.344 nan 8.230 nan 0.000 0.450 128 S N 0.963 116.694 115.700 0.053 0.000 3.550 128 S HA -0.213 4.263 4.470 0.010 0.000 0.372 128 S C 0.611 175.134 174.600 -0.128 0.000 0.966 128 S CA 0.261 58.454 58.200 -0.012 0.000 1.229 128 S CB -0.684 62.572 63.200 0.094 0.000 0.917 128 S HN 0.480 nan 8.310 nan 0.000 0.496 129 A N 1.222 123.812 122.820 -0.383 0.000 2.671 129 A HA 0.372 4.698 4.320 0.010 0.000 0.306 129 A C 0.927 178.044 177.584 -0.780 0.000 1.473 129 A CA 0.178 51.534 52.037 -1.135 0.000 1.155 129 A CB 0.056 18.597 19.000 -0.766 0.000 1.123 129 A HN 0.599 nan 8.150 nan 0.000 0.545 130 D N 3.026 122.871 120.400 -0.923 0.000 2.149 130 D HA -0.102 4.544 4.640 0.010 0.000 0.198 130 D C -0.847 175.365 176.300 -0.145 0.000 0.990 130 D CA 1.832 55.657 54.000 -0.291 0.000 0.839 130 D CB -0.374 40.406 40.800 -0.033 0.000 0.948 130 D HN 0.384 nan 8.370 nan 0.000 0.460 131 P HA -0.092 nan 4.420 nan 0.000 0.218 131 P C 1.567 178.821 177.300 -0.077 0.000 1.149 131 P CA 0.651 63.717 63.100 -0.058 0.000 0.817 131 P CB 0.150 31.854 31.700 0.007 0.000 0.785 132 V N -1.726 118.064 119.914 -0.206 0.000 2.358 132 V HA -0.238 3.888 4.120 0.010 0.000 0.246 132 V C 2.064 177.826 176.094 -0.553 0.000 1.047 132 V CA 1.772 63.819 62.300 -0.421 0.000 1.035 132 V CB -1.391 30.069 31.823 -0.605 0.000 0.658 132 V HN 0.066 nan 8.190 nan 0.000 0.452 133 Y N 0.039 120.152 120.300 -0.312 0.000 2.457 133 Y HA -0.108 4.448 4.550 0.010 0.000 0.292 133 Y C 2.642 178.498 175.900 -0.074 0.000 1.125 133 Y CA 1.089 59.024 58.100 -0.276 0.000 1.254 133 Y CB -0.161 38.071 38.460 -0.379 0.000 1.012 133 Y HN 0.279 nan 8.280 nan 0.000 0.555 134 Q N -0.249 119.646 119.800 0.160 0.000 2.083 134 Q HA -0.220 4.126 4.340 0.010 0.000 0.198 134 Q C 2.060 178.156 176.000 0.159 0.000 0.969 134 Q CA 1.557 57.518 55.803 0.264 0.000 0.838 134 Q CB -0.021 28.841 28.738 0.207 0.000 0.900 134 Q HN 0.388 nan 8.270 nan 0.000 0.436 135 E N 0.997 121.246 120.200 0.081 0.000 2.077 135 E HA -0.201 4.155 4.350 0.010 0.000 0.193 135 E C 1.757 178.428 176.600 0.118 0.000 0.989 135 E CA 0.770 57.238 56.400 0.112 0.000 0.800 135 E CB -0.281 29.519 29.700 0.167 0.000 0.746 135 E HN 0.219 nan 8.360 nan 0.000 0.452 136 L N 0.330 121.559 121.223 0.009 0.000 2.046 136 L HA -0.031 4.315 4.340 0.010 0.000 0.208 136 L C 2.253 179.179 176.870 0.094 0.000 1.077 136 L CA 2.243 57.092 54.840 0.015 0.000 0.747 136 L CB -1.010 40.919 42.059 -0.218 0.000 0.896 136 L HN 0.238 nan 8.230 nan 0.000 0.432 137 A N -0.451 122.461 122.820 0.153 0.000 1.898 137 A HA -0.200 4.126 4.320 0.010 0.000 0.216 137 A C 2.369 180.089 177.584 0.226 0.000 1.181 137 A CA 1.660 53.855 52.037 0.263 0.000 0.620 137 A CB -0.523 18.747 19.000 0.450 0.000 0.819 137 A HN 0.505 nan 8.150 nan 0.000 0.442 138 R N -0.636 119.976 120.500 0.186 0.000 2.152 138 R HA -0.073 4.273 4.340 0.010 0.000 0.232 138 R C 2.345 178.716 176.300 0.119 0.000 1.117 138 R CA 1.387 57.573 56.100 0.144 0.000 0.981 138 R CB -0.239 30.132 30.300 0.118 0.000 0.870 138 R HN 0.509 nan 8.270 nan 0.000 0.451 139 R N -0.410 120.160 120.500 0.117 0.000 2.075 139 R HA -0.001 4.345 4.340 0.010 0.000 0.226 139 R C 2.227 178.584 176.300 0.096 0.000 1.114 139 R CA 1.532 57.690 56.100 0.096 0.000 0.972 139 R CB -0.364 29.994 30.300 0.097 0.000 0.869 139 R HN 0.116 nan 8.270 nan 0.000 0.437 140 T N 0.026 114.647 114.554 0.111 0.000 2.665 140 T HA -0.059 4.297 4.350 0.010 0.000 0.268 140 T C 0.951 175.719 174.700 0.113 0.000 1.035 140 T CA 1.456 63.624 62.100 0.113 0.000 1.151 140 T CB -0.527 68.424 68.868 0.138 0.000 0.862 140 T HN 0.647 nan 8.240 nan 0.000 0.438 141 G N 0.171 109.049 108.800 0.130 0.000 2.722 141 G HA2 -0.086 3.880 3.960 0.010 0.000 0.686 141 G HA3 -0.086 3.880 3.960 0.010 0.000 0.686 141 G C 0.243 175.211 174.900 0.114 0.000 1.282 141 G CA -0.249 44.919 45.100 0.112 0.000 0.817 141 G HN 0.346 nan 8.290 nan 0.000 0.605 142 L N 0.829 122.110 121.223 0.098 0.000 1.997 142 L HA -0.097 4.249 4.340 0.010 0.000 0.216 142 L C 2.595 179.489 176.870 0.041 0.000 1.074 142 L CA 3.352 58.235 54.840 0.071 0.000 0.763 142 L CB -0.438 41.649 42.059 0.048 0.000 0.890 142 L HN 0.938 nan 8.230 nan 0.000 0.434 143 E N -1.010 119.214 120.200 0.040 0.000 2.031 143 E HA -0.268 4.088 4.350 0.010 0.000 0.193 143 E C 2.211 178.834 176.600 0.038 0.000 0.994 143 E CA 1.568 57.985 56.400 0.029 0.000 0.800 143 E CB -0.293 29.425 29.700 0.029 0.000 0.752 143 E HN 0.454 nan 8.360 nan 0.000 0.447 144 L N 0.535 121.792 121.223 0.057 0.000 2.093 144 L HA -0.127 4.219 4.340 0.010 0.000 0.208 144 L C 2.375 179.295 176.870 0.084 0.000 1.085 144 L CA 1.716 56.597 54.840 0.068 0.000 0.755 144 L CB -0.513 41.591 42.059 0.076 0.000 0.904 144 L HN 0.261 nan 8.230 nan 0.000 0.435 145 M N -0.513 119.147 119.600 0.100 0.000 2.065 145 M HA -0.246 4.240 4.480 0.010 0.000 0.259 145 M C 2.312 178.646 176.300 0.055 0.000 1.069 145 M CA 2.138 57.516 55.300 0.130 0.000 1.110 145 M CB -0.599 32.119 32.600 0.197 0.000 1.328 145 M HN 0.441 nan 8.290 nan 0.000 0.405 146 Q N 0.043 119.835 119.800 -0.012 0.000 2.084 146 Q HA -0.187 4.160 4.340 0.010 0.000 0.202 146 Q C 1.952 177.953 176.000 0.001 0.000 0.978 146 Q CA 2.094 57.866 55.803 -0.051 0.000 0.844 146 Q CB -0.221 28.477 28.738 -0.067 0.000 0.898 146 Q HN 0.500 nan 8.270 nan 0.000 0.426 147 K N -0.220 120.194 120.400 0.022 0.000 2.097 147 K HA -0.101 4.225 4.320 0.010 0.000 0.206 147 K C 1.982 178.609 176.600 0.045 0.000 1.049 147 K CA 1.334 57.638 56.287 0.029 0.000 0.933 147 K CB 0.091 32.609 32.500 0.030 0.000 0.717 147 K HN 0.188 nan 8.250 nan 0.000 0.442 148 E N -0.123 120.122 120.200 0.075 0.000 2.076 148 E HA -0.081 4.275 4.350 0.010 0.000 0.190 148 E C 2.044 178.721 176.600 0.128 0.000 0.979 148 E CA 0.804 57.269 56.400 0.108 0.000 0.807 148 E CB -0.100 29.702 29.700 0.169 0.000 0.761 148 E HN 0.040 nan 8.360 nan 0.000 0.454 149 V N 1.343 121.340 119.914 0.139 0.000 2.427 149 V HA -0.228 3.898 4.120 0.010 0.000 0.248 149 V C 2.378 178.559 176.094 0.146 0.000 1.051 149 V CA 1.593 64.000 62.300 0.177 0.000 1.048 149 V CB -0.330 31.594 31.823 0.169 0.000 0.666 149 V HN 0.120 nan 8.190 nan 0.000 0.456 150 K N 0.234 120.684 120.400 0.083 0.000 2.002 150 K HA -0.183 4.143 4.320 0.010 0.000 0.209 150 K C 2.370 179.001 176.600 0.052 0.000 1.048 150 K CA 1.624 57.947 56.287 0.060 0.000 0.930 150 K CB -0.330 32.188 32.500 0.030 0.000 0.714 150 K HN 0.239 nan 8.250 nan 0.000 0.438 151 R N 0.074 120.593 120.500 0.032 0.000 2.105 151 R HA -0.125 4.221 4.340 0.010 0.000 0.239 151 R C 1.925 178.217 176.300 -0.013 0.000 1.135 151 R CA 1.779 57.874 56.100 -0.007 0.000 0.967 151 R CB -0.179 30.095 30.300 -0.044 0.000 0.861 151 R HN 0.285 nan 8.270 nan 0.000 0.442 152 V N -0.908 119.028 119.914 0.035 0.000 3.541 152 V HA 0.079 4.205 4.120 0.010 0.000 0.267 152 V C 0.185 176.376 176.094 0.161 0.000 1.213 152 V CA 0.804 63.152 62.300 0.079 0.000 1.149 152 V CB -0.654 31.279 31.823 0.183 0.000 0.822 152 V HN 0.612 nan 8.190 nan 0.000 0.462 153 N N 0.119 118.907 118.700 0.147 0.000 2.746 153 N HA -0.276 4.470 4.740 0.010 0.000 0.250 153 N C -0.825 174.807 175.510 0.204 0.000 1.055 153 N CA 0.724 53.858 53.050 0.139 0.000 0.699 153 N CB -2.193 36.344 38.487 0.084 0.000 0.919 153 N HN 0.796 nan 8.380 nan 0.000 0.548 154 F N 1.132 121.139 119.950 0.095 0.000 2.411 154 F HA 0.544 5.077 4.527 0.009 0.000 0.355 154 F C 1.595 177.432 175.800 0.062 0.000 1.117 154 F CA 1.177 59.224 58.000 0.077 0.000 1.139 154 F CB 0.396 39.447 39.000 0.085 0.000 1.120 154 F HN 0.513 nan 8.300 nan 0.000 0.493 155 G N 5.496 114.108 108.800 -0.313 0.000 2.574 155 G HA2 -0.443 3.523 3.960 0.010 0.000 0.286 155 G HA3 -0.443 3.523 3.960 0.010 0.000 0.286 155 G C 0.616 175.492 174.900 -0.039 0.000 1.212 155 G CA 0.466 45.433 45.100 -0.222 0.000 0.979 155 G HN 1.114 nan 8.290 nan 0.000 0.557 156 N N 1.290 119.992 118.700 0.004 0.000 2.461 156 N HA 0.065 4.811 4.740 0.010 0.000 0.188 156 N C 1.525 177.061 175.510 0.044 0.000 1.134 156 N CA 2.126 55.190 53.050 0.022 0.000 0.878 156 N CB -0.668 37.831 38.487 0.020 0.000 0.972 156 N HN 2.297 nan 8.380 nan 0.000 0.456 157 T N -4.169 110.436 114.554 0.087 0.000 5.060 157 T HA -0.335 4.021 4.350 0.010 0.000 0.309 157 T C -0.225 174.496 174.700 0.036 0.000 1.248 157 T CA 1.083 63.243 62.100 0.099 0.000 2.322 157 T CB -2.826 66.090 68.868 0.081 0.000 1.982 157 T HN 0.567 nan 8.240 nan 0.000 0.955 158 N N 1.044 119.756 118.700 0.020 0.000 2.437 158 N HA 0.622 5.368 4.740 0.010 0.000 0.259 158 N C 0.958 176.413 175.510 -0.092 0.000 0.983 158 N CA -0.680 52.353 53.050 -0.029 0.000 0.937 158 N CB 1.047 39.530 38.487 -0.006 0.000 1.122 158 N HN 0.667 nan 8.380 nan 0.000 0.499 159 I N 0.690 121.126 120.570 -0.223 0.000 4.082 159 I HA 0.523 4.699 4.170 0.010 0.000 0.337 159 I C 0.989 176.956 176.117 -0.251 0.000 1.352 159 I CA -0.133 60.886 61.300 -0.469 0.000 1.097 159 I CB -0.152 37.090 38.000 -1.263 0.000 1.048 159 I HN 0.556 nan 8.210 nan 0.000 0.393 160 G N 2.675 111.398 108.800 -0.128 0.000 2.547 160 G HA2 -0.376 3.590 3.960 0.010 0.000 0.271 160 G HA3 -0.376 3.590 3.960 0.010 0.000 0.271 160 G C 0.613 175.483 174.900 -0.050 0.000 1.209 160 G CA 0.854 45.920 45.100 -0.058 0.000 0.959 160 G HN 0.647 nan 8.290 nan 0.000 0.563 161 T N -2.593 111.952 114.554 -0.015 0.000 3.010 161 T HA 0.411 4.767 4.350 0.010 0.000 0.257 161 T C 0.794 175.506 174.700 0.020 0.000 1.020 161 T CA 1.095 63.193 62.100 -0.003 0.000 0.938 161 T CB 0.448 69.316 68.868 -0.000 0.000 1.049 161 T HN 0.601 nan 8.240 nan 0.000 0.522 162 Q N 1.448 121.271 119.800 0.039 0.000 2.466 162 Q HA 0.357 4.703 4.340 0.010 0.000 0.242 162 Q C 0.728 176.821 176.000 0.154 0.000 1.046 162 Q CA -0.234 55.602 55.803 0.055 0.000 0.841 162 Q CB 2.061 30.801 28.738 0.003 0.000 1.193 162 Q HN 0.134 nan 8.270 nan 0.000 0.508 163 V N 2.823 122.844 119.914 0.179 0.000 2.688 163 V HA -0.239 3.887 4.120 0.010 0.000 0.256 163 V C 0.922 177.215 176.094 0.332 0.000 1.084 163 V CA 2.616 65.122 62.300 0.344 0.000 1.103 163 V CB -0.016 31.958 31.823 0.251 0.000 0.688 163 V HN 0.731 nan 8.190 nan 0.000 0.480 164 D N -1.117 119.320 120.400 0.061 0.000 2.363 164 D HA 0.031 4.677 4.640 0.010 0.000 0.214 164 D C 0.919 176.816 176.300 -0.671 0.000 1.093 164 D CA 0.601 54.533 54.000 -0.113 0.000 0.837 164 D CB -0.673 40.136 40.800 0.016 0.000 0.948 164 D HN 0.786 nan 8.370 nan 0.000 0.507 165 N N -0.308 117.901 118.700 -0.818 0.000 1.997 165 N HA -0.019 4.727 4.740 0.010 0.000 0.225 165 N C 0.574 175.525 175.510 -0.931 0.000 1.383 165 N CA -0.565 51.846 53.050 -1.065 0.000 0.770 165 N CB -0.552 37.637 38.487 -0.497 0.000 1.178 165 N HN 0.079 nan 8.380 nan 0.000 0.515 166 F N 0.434 120.004 119.950 -0.633 0.000 2.583 166 F HA 0.147 4.681 4.527 0.011 0.000 0.297 166 F C 1.153 176.802 175.800 -0.251 0.000 1.131 166 F CA -0.021 57.778 58.000 -0.335 0.000 1.467 166 F CB -0.556 38.330 39.000 -0.189 0.000 1.097 166 F HN 0.253 nan 8.300 nan 0.000 0.586 167 W N -0.569 120.440 121.300 -0.485 0.000 3.278 167 W HA 0.433 5.098 4.660 0.009 0.000 0.308 167 W C 0.873 177.346 176.519 -0.077 0.000 1.253 167 W CA -0.361 56.788 57.345 -0.327 0.000 1.759 167 W CB -0.770 28.358 29.460 -0.553 0.000 1.093 167 W HN 0.043 nan 8.180 nan 0.000 0.648 168 L N 0.693 121.808 121.223 -0.180 0.000 2.445 168 L HA 0.116 4.462 4.340 0.010 0.000 0.207 168 L C 1.378 178.274 176.870 0.043 0.000 1.053 168 L CA 0.599 55.436 54.840 -0.004 0.000 0.841 168 L CB 0.255 42.248 42.059 -0.110 0.000 1.074 168 L HN -0.056 nan 8.230 nan 0.000 0.479 169 V N -2.996 116.909 119.914 -0.016 0.000 3.199 169 V HA 0.668 4.794 4.120 0.010 0.000 0.331 169 V C 0.378 176.492 176.094 0.033 0.000 1.446 169 V CA -0.136 62.177 62.300 0.022 0.000 1.120 169 V CB -0.284 31.534 31.823 -0.009 0.000 1.051 169 V HN 0.358 nan 8.190 nan 0.000 0.495 170 G N 1.965 110.796 108.800 0.051 0.000 2.612 170 G HA2 0.004 3.971 3.960 0.010 0.000 0.686 170 G HA3 0.004 3.971 3.960 0.010 0.000 0.686 170 G C -2.300 172.637 174.900 0.061 0.000 1.274 170 G CA -0.091 45.048 45.100 0.064 0.000 0.849 170 G HN 0.186 nan 8.290 nan 0.000 0.595 171 P HA 0.254 nan 4.420 nan 0.000 0.261 171 P C 0.686 178.036 177.300 0.084 0.000 1.268 171 P CA -0.029 63.106 63.100 0.060 0.000 0.833 171 P CB 0.321 32.039 31.700 0.029 0.000 1.231 172 L N 1.058 122.364 121.223 0.137 0.000 2.367 172 L HA 0.293 4.639 4.340 0.010 0.000 0.275 172 L C 0.064 177.036 176.870 0.169 0.000 1.129 172 L CA 0.787 55.728 54.840 0.169 0.000 0.839 172 L CB 0.064 42.292 42.059 0.281 0.000 1.133 172 L HN -0.196 nan 8.230 nan 0.000 0.453 173 K N 5.954 126.434 120.400 0.133 0.000 2.469 173 K HA 0.655 4.981 4.320 0.010 0.000 0.268 173 K C -1.408 175.228 176.600 0.060 0.000 1.027 173 K CA -0.712 55.652 56.287 0.129 0.000 0.893 173 K CB 2.383 34.933 32.500 0.083 0.000 1.460 173 K HN 0.699 nan 8.250 nan 0.000 0.449 174 I N 0.019 120.636 120.570 0.077 0.000 2.763 174 I HA 0.162 4.338 4.170 0.010 0.000 0.292 174 I C -1.129 175.087 176.117 0.166 0.000 1.610 174 I CA -0.337 60.950 61.300 -0.022 0.000 1.002 174 I CB 2.374 40.193 38.000 -0.301 0.000 1.416 174 I HN 0.794 nan 8.210 nan 0.000 0.479 175 T N 2.331 116.959 114.554 0.123 0.000 2.934 175 T HA 0.529 4.885 4.350 0.010 0.000 0.283 175 T C -2.301 172.623 174.700 0.373 0.000 1.005 175 T CA -1.750 60.496 62.100 0.242 0.000 1.041 175 T CB 1.714 70.647 68.868 0.109 0.000 1.042 175 T HN 0.351 nan 8.240 nan 0.000 0.505 176 P HA -0.108 nan 4.420 nan 0.000 0.216 176 P C 1.728 179.198 177.300 0.284 0.000 1.150 176 P CA 0.559 63.951 63.100 0.487 0.000 0.843 176 P CB -0.106 31.791 31.700 0.329 0.000 0.787 177 V N -0.480 119.546 119.914 0.187 0.000 2.295 177 V HA -0.289 3.837 4.120 0.010 0.000 0.246 177 V C 2.453 178.606 176.094 0.098 0.000 1.049 177 V CA 1.895 64.269 62.300 0.124 0.000 1.024 177 V CB -1.213 30.660 31.823 0.082 0.000 0.648 177 V HN 0.184 nan 8.190 nan 0.000 0.447 178 Q N -0.805 119.035 119.800 0.066 0.000 2.170 178 Q HA -0.190 4.156 4.340 0.010 0.000 0.203 178 Q C 2.350 178.354 176.000 0.008 0.000 0.976 178 Q CA 1.373 57.180 55.803 0.008 0.000 0.858 178 Q CB -0.108 28.586 28.738 -0.074 0.000 0.907 178 Q HN 0.650 nan 8.270 nan 0.000 0.433 179 E N -0.021 120.185 120.200 0.009 0.000 2.072 179 E HA -0.144 4.212 4.350 0.010 0.000 0.191 179 E C 2.114 178.804 176.600 0.151 0.000 0.985 179 E CA 0.947 57.353 56.400 0.011 0.000 0.801 179 E CB -0.089 29.554 29.700 -0.095 0.000 0.750 179 E HN 0.164 nan 8.360 nan 0.000 0.452 180 V N 2.234 122.245 119.914 0.162 0.000 2.515 180 V HA -0.196 3.930 4.120 0.010 0.000 0.250 180 V C 1.675 177.847 176.094 0.129 0.000 1.058 180 V CA 1.536 63.929 62.300 0.156 0.000 1.064 180 V CB -0.334 31.594 31.823 0.175 0.000 0.675 180 V HN 0.194 nan 8.190 nan 0.000 0.461 181 N N -0.257 118.514 118.700 0.119 0.000 2.244 181 N HA -0.154 4.592 4.740 0.010 0.000 0.183 181 N C 1.661 177.238 175.510 0.113 0.000 1.016 181 N CA 1.811 54.917 53.050 0.093 0.000 0.866 181 N CB -0.490 38.040 38.487 0.072 0.000 0.980 181 N HN 0.648 nan 8.380 nan 0.000 0.430 182 F N 1.778 121.742 119.950 0.023 0.000 2.102 182 F HA -0.123 4.410 4.527 0.011 0.000 0.298 182 F C 2.207 178.027 175.800 0.033 0.000 1.105 182 F CA 1.445 59.480 58.000 0.057 0.000 1.239 182 F CB -0.186 38.886 39.000 0.121 0.000 0.991 182 F HN 0.023 nan 8.300 nan 0.000 0.474 183 A N -0.448 122.453 122.820 0.134 0.000 1.972 183 A HA -0.227 4.099 4.320 0.010 0.000 0.219 183 A C 1.861 179.329 177.584 -0.194 0.000 1.169 183 A CA 1.986 54.040 52.037 0.029 0.000 0.635 183 A CB -1.078 18.021 19.000 0.165 0.000 0.810 183 A HN 0.522 nan 8.150 nan 0.000 0.446 184 D N -0.206 120.136 120.400 -0.095 0.000 2.123 184 D HA -0.127 4.519 4.640 0.010 0.000 0.200 184 D C 1.317 177.544 176.300 -0.121 0.000 0.976 184 D CA 1.358 55.314 54.000 -0.074 0.000 0.831 184 D CB -0.183 40.627 40.800 0.017 0.000 0.974 184 D HN 0.317 nan 8.370 nan 0.000 0.469 185 D N -0.180 120.119 120.400 -0.170 0.000 2.092 185 D HA -0.157 4.489 4.640 0.010 0.000 0.193 185 D C 2.084 178.183 176.300 -0.335 0.000 0.994 185 D CA 0.616 54.492 54.000 -0.206 0.000 0.828 185 D CB -0.495 40.188 40.800 -0.194 0.000 0.963 185 D HN 0.211 nan 8.370 nan 0.000 0.450 186 L N 1.077 121.978 121.223 -0.538 0.000 2.012 186 L HA -0.101 4.245 4.340 0.010 0.000 0.210 186 L C 2.145 178.572 176.870 -0.739 0.000 1.073 186 L CA 2.015 56.507 54.840 -0.581 0.000 0.748 186 L CB -1.045 40.652 42.059 -0.603 0.000 0.891 186 L HN -0.001 nan 8.230 nan 0.000 0.431 187 A N -1.540 120.580 122.820 -1.166 0.000 1.978 187 A HA -0.251 4.075 4.320 0.010 0.000 0.220 187 A C 1.708 178.664 177.584 -1.046 0.000 1.170 187 A CA 1.982 53.026 52.037 -1.655 0.000 0.636 187 A CB -1.010 16.726 19.000 -2.107 0.000 0.810 187 A HN 0.745 nan 8.150 nan 0.000 0.448 188 H N -0.680 118.094 119.070 -0.493 0.000 2.520 188 H HA 0.176 4.738 4.556 0.010 0.000 0.284 188 H C 0.087 175.279 175.328 -0.227 0.000 1.037 188 H CA 0.081 55.950 56.048 -0.298 0.000 1.168 188 H CB 0.167 29.793 29.762 -0.227 0.000 1.497 188 H HN 0.464 nan 8.280 nan 0.000 0.547 189 N N 0.632 119.213 118.700 -0.198 0.000 2.725 189 N HA -0.241 4.505 4.740 0.010 0.000 0.249 189 N C 0.603 176.065 175.510 -0.081 0.000 1.103 189 N CA 0.633 53.606 53.050 -0.129 0.000 0.707 189 N CB -0.870 37.560 38.487 -0.095 0.000 1.043 189 N HN 0.567 nan 8.380 nan 0.000 0.553 190 R N -0.155 120.291 120.500 -0.091 0.000 2.297 190 R HA 0.222 4.568 4.340 0.010 0.000 0.197 190 R C 0.853 177.109 176.300 -0.072 0.000 0.943 190 R CA 0.074 56.131 56.100 -0.072 0.000 1.038 190 R CB 0.307 30.566 30.300 -0.070 0.000 0.957 190 R HN 0.225 nan 8.270 nan 0.000 0.484 191 L N 2.623 123.804 121.223 -0.071 0.000 2.473 191 L HA 0.117 4.463 4.340 0.010 0.000 0.268 191 L C -1.670 175.146 176.870 -0.090 0.000 1.215 191 L CA -1.614 53.203 54.840 -0.039 0.000 0.823 191 L CB 0.241 42.352 42.059 0.087 0.000 1.099 191 L HN -0.161 nan 8.230 nan 0.000 0.483 192 P HA 0.194 nan 4.420 nan 0.000 0.220 192 P C -1.048 175.865 177.300 -0.644 0.000 1.806 192 P CA 0.329 63.211 63.100 -0.363 0.000 0.976 192 P CB -0.371 31.117 31.700 -0.353 0.000 1.952 193 F N -0.220 119.710 119.950 -0.035 0.000 2.640 193 F HA 0.409 4.942 4.527 0.010 0.000 0.324 193 F C 1.046 176.821 175.800 -0.041 0.000 1.077 193 F CA -1.399 56.578 58.000 -0.039 0.000 0.965 193 F CB 1.681 40.652 39.000 -0.049 0.000 1.351 193 F HN -0.312 nan 8.300 nan 0.000 0.487 194 K N 1.111 121.616 120.400 0.176 0.000 2.440 194 K HA 0.043 4.369 4.320 0.010 0.000 0.270 194 K C 0.790 177.427 176.600 0.062 0.000 0.980 194 K CA -0.213 56.123 56.287 0.081 0.000 0.953 194 K CB 0.555 33.090 32.500 0.059 0.000 0.925 194 K HN 0.503 nan 8.250 nan 0.000 0.497 195 L N 2.670 123.910 121.223 0.027 0.000 2.043 195 L HA -0.248 4.098 4.340 0.010 0.000 0.212 195 L C 2.244 179.113 176.870 -0.002 0.000 1.075 195 L CA 2.047 56.890 54.840 0.005 0.000 0.752 195 L CB -0.544 41.513 42.059 -0.004 0.000 0.891 195 L HN 0.789 nan 8.230 nan 0.000 0.432 196 E N -0.934 119.269 120.200 0.005 0.000 2.072 196 E HA -0.167 4.189 4.350 0.010 0.000 0.191 196 E C 1.972 178.562 176.600 -0.015 0.000 0.985 196 E CA 1.971 58.371 56.400 -0.001 0.000 0.801 196 E CB -0.580 29.126 29.700 0.010 0.000 0.750 196 E HN 0.530 nan 8.360 nan 0.000 0.452 197 T N 0.836 115.379 114.554 -0.019 0.000 2.699 197 T HA -0.225 4.131 4.350 0.010 0.000 0.268 197 T C 1.799 176.448 174.700 -0.085 0.000 1.036 197 T CA 1.851 63.912 62.100 -0.065 0.000 1.147 197 T CB -0.280 68.542 68.868 -0.077 0.000 0.862 197 T HN 0.324 nan 8.240 nan 0.000 0.446 198 Q N 0.158 119.926 119.800 -0.052 0.000 2.083 198 Q HA -0.071 4.275 4.340 0.010 0.000 0.198 198 Q C 2.576 178.538 176.000 -0.063 0.000 0.969 198 Q CA 0.871 56.632 55.803 -0.070 0.000 0.838 198 Q CB -0.036 28.671 28.738 -0.052 0.000 0.900 198 Q HN 0.508 nan 8.270 nan 0.000 0.436 199 E N 1.103 121.275 120.200 -0.046 0.000 2.110 199 E HA -0.193 4.163 4.350 0.010 0.000 0.193 199 E C 1.758 178.350 176.600 -0.014 0.000 0.988 199 E CA 0.973 57.354 56.400 -0.032 0.000 0.804 199 E CB -0.039 29.648 29.700 -0.022 0.000 0.745 199 E HN 0.460 nan 8.360 nan 0.000 0.458 200 E N 0.453 120.641 120.200 -0.020 0.000 2.077 200 E HA -0.132 4.224 4.350 0.010 0.000 0.193 200 E C 2.213 178.808 176.600 -0.009 0.000 0.989 200 E CA 1.103 57.497 56.400 -0.011 0.000 0.800 200 E CB 0.099 29.785 29.700 -0.023 0.000 0.746 200 E HN 0.032 nan 8.360 nan 0.000 0.452 201 V N 1.397 121.292 119.914 -0.032 0.000 2.379 201 V HA -0.210 3.916 4.120 0.010 0.000 0.245 201 V C 2.023 178.135 176.094 0.031 0.000 1.044 201 V CA 1.521 63.807 62.300 -0.024 0.000 1.036 201 V CB -0.333 31.445 31.823 -0.075 0.000 0.664 201 V HN 0.177 nan 8.190 nan 0.000 0.453 202 K N 0.415 120.843 120.400 0.046 0.000 2.103 202 K HA -0.256 4.070 4.320 0.010 0.000 0.207 202 K C 2.193 178.872 176.600 0.131 0.000 1.048 202 K CA 1.589 57.937 56.287 0.101 0.000 0.930 202 K CB -0.221 32.310 32.500 0.052 0.000 0.716 202 K HN 0.337 nan 8.250 nan 0.000 0.444 203 K N 1.051 121.515 120.400 0.107 0.000 2.209 203 K HA -0.045 4.282 4.320 0.010 0.000 0.204 203 K C 1.866 178.539 176.600 0.122 0.000 1.048 203 K CA 0.923 57.298 56.287 0.148 0.000 0.940 203 K CB 0.074 32.624 32.500 0.085 0.000 0.729 203 K HN 0.071 nan 8.250 nan 0.000 0.451 204 M N 0.173 119.822 119.600 0.082 0.000 2.557 204 M HA -0.056 4.430 4.480 0.010 0.000 0.259 204 M C 1.049 177.374 176.300 0.041 0.000 1.086 204 M CA 0.973 56.302 55.300 0.049 0.000 1.096 204 M CB 0.268 32.885 32.600 0.029 0.000 1.424 204 M HN 0.134 nan 8.290 nan 0.000 0.488 205 L N -0.300 120.978 121.223 0.091 0.000 2.766 205 L HA 0.233 4.579 4.340 0.010 0.000 0.242 205 L C 0.151 177.000 176.870 -0.035 0.000 1.136 205 L CA -0.497 54.371 54.840 0.045 0.000 0.933 205 L CB 0.393 42.479 42.059 0.044 0.000 1.241 205 L HN 0.177 nan 8.230 nan 0.000 0.522 206 L N 1.973 123.131 121.223 -0.109 0.000 2.433 206 L HA 0.101 4.448 4.340 0.010 0.000 0.275 206 L C 0.766 177.467 176.870 -0.283 0.000 1.128 206 L CA 0.706 55.254 54.840 -0.487 0.000 0.875 206 L CB 0.473 42.239 42.059 -0.488 0.000 1.171 206 L HN 0.214 nan 8.230 nan 0.000 0.463 207 I N 0.841 121.245 120.570 -0.276 0.000 4.323 207 I HA 0.439 4.615 4.170 0.010 0.000 0.328 207 I C 0.350 176.382 176.117 -0.142 0.000 1.310 207 I CA -0.287 60.931 61.300 -0.138 0.000 1.186 207 I CB 0.037 38.014 38.000 -0.037 0.000 1.130 207 I HN 0.497 nan 8.210 nan 0.000 0.411 208 K N 1.551 121.817 120.400 -0.223 0.000 2.562 208 K HA 0.452 4.778 4.320 0.010 0.000 0.267 208 K C -1.531 174.917 176.600 -0.255 0.000 0.938 208 K CA -0.442 55.704 56.287 -0.236 0.000 0.840 208 K CB 2.624 34.932 32.500 -0.320 0.000 1.390 208 K HN 0.095 nan 8.250 nan 0.000 0.428 209 E N 1.918 121.990 120.200 -0.214 0.000 2.199 209 E HA 0.394 4.750 4.350 0.010 0.000 0.265 209 E C -1.398 175.099 176.600 -0.170 0.000 0.882 209 E CA -0.939 55.355 56.400 -0.177 0.000 0.759 209 E CB 2.463 32.082 29.700 -0.135 0.000 1.148 209 E HN 0.138 nan 8.360 nan 0.000 0.412 210 V N 3.314 123.133 119.914 -0.158 0.000 2.447 210 V HA 0.153 4.279 4.120 0.010 0.000 0.292 210 V C -0.328 175.707 176.094 -0.097 0.000 1.021 210 V CA -1.138 61.073 62.300 -0.148 0.000 0.850 210 V CB 1.001 32.708 31.823 -0.192 0.000 1.005 210 V HN 0.827 nan 8.190 nan 0.000 0.426 211 N N 4.131 122.784 118.700 -0.079 0.000 2.700 211 N HA -0.233 4.513 4.740 0.010 0.000 0.265 211 N C 1.230 176.717 175.510 -0.039 0.000 0.975 211 N CA 0.947 53.965 53.050 -0.054 0.000 0.800 211 N CB -0.672 37.787 38.487 -0.047 0.000 0.908 211 N HN 1.414 nan 8.380 nan 0.000 0.551 212 G N -2.124 106.654 108.800 -0.037 0.000 2.217 212 G HA2 -0.329 3.637 3.960 0.010 0.000 0.246 212 G HA3 -0.329 3.637 3.960 0.010 0.000 0.246 212 G C 0.170 175.063 174.900 -0.011 0.000 0.990 212 G CA 0.299 45.388 45.100 -0.019 0.000 0.627 212 G HN 0.525 nan 8.290 nan 0.000 0.522 213 S N 0.702 116.387 115.700 -0.026 0.000 2.541 213 S HA 0.628 5.104 4.470 0.010 0.000 0.283 213 S C 0.008 174.581 174.600 -0.044 0.000 1.196 213 S CA -0.421 57.772 58.200 -0.012 0.000 1.062 213 S CB 1.574 64.765 63.200 -0.015 0.000 1.009 213 S HN 0.392 nan 8.310 nan 0.000 0.502 214 K N 2.198 122.589 120.400 -0.014 0.000 2.274 214 K HA 0.486 4.812 4.320 0.010 0.000 0.262 214 K C -1.018 175.502 176.600 -0.134 0.000 0.961 214 K CA -0.330 55.889 56.287 -0.114 0.000 0.833 214 K CB 1.413 33.869 32.500 -0.073 0.000 1.102 214 K HN 0.496 nan 8.250 nan 0.000 0.436 215 I N 3.873 124.293 120.570 -0.251 0.000 2.312 215 I HA 0.212 4.388 4.170 0.010 0.000 0.290 215 I C -0.830 175.035 176.117 -0.420 0.000 1.008 215 I CA -0.708 60.489 61.300 -0.172 0.000 1.226 215 I CB 0.426 38.398 38.000 -0.047 0.000 1.371 215 I HN 0.425 nan 8.210 nan 0.000 0.468 216 Y N 5.433 125.426 120.300 -0.513 0.000 2.331 216 Y HA 0.770 5.326 4.550 0.010 0.000 0.338 216 Y C 0.350 175.869 175.900 -0.636 0.000 0.992 216 Y CA -0.483 57.171 58.100 -0.744 0.000 1.121 216 Y CB 1.750 39.288 38.460 -1.536 0.000 1.184 216 Y HN 0.638 nan 8.280 nan 0.000 0.469 217 A N 2.687 125.386 122.820 -0.202 0.000 2.586 217 A HA 0.775 5.101 4.320 0.010 0.000 0.290 217 A C -1.905 175.660 177.584 -0.032 0.000 1.086 217 A CA -0.999 50.979 52.037 -0.098 0.000 0.665 217 A CB 1.861 20.928 19.000 0.112 0.000 1.279 217 A HN 0.459 nan 8.150 nan 0.000 0.423 218 K N 0.569 120.972 120.400 0.005 0.000 2.397 218 K HA 0.656 4.982 4.320 0.010 0.000 0.253 218 K C -0.058 176.580 176.600 0.063 0.000 0.932 218 K CA 0.255 56.546 56.287 0.006 0.000 0.795 218 K CB 1.603 34.080 32.500 -0.038 0.000 1.159 218 K HN 1.080 nan 8.250 nan 0.000 0.424 219 S N 1.453 117.196 115.700 0.071 0.000 2.652 219 S HA 0.850 5.326 4.470 0.010 0.000 0.270 219 S C 0.177 174.875 174.600 0.164 0.000 1.243 219 S CA -0.361 57.915 58.200 0.127 0.000 0.999 219 S CB 1.422 64.683 63.200 0.102 0.000 0.973 219 S HN 0.722 nan 8.310 nan 0.000 0.544 220 G N -0.063 108.898 108.800 0.267 0.000 2.746 220 G HA2 0.509 4.475 3.960 0.010 0.000 0.297 220 G HA3 0.509 4.475 3.960 0.010 0.000 0.297 220 G C -2.175 172.987 174.900 0.437 0.000 1.426 220 G CA -0.583 44.738 45.100 0.369 0.000 0.989 220 G HN 0.715 nan 8.290 nan 0.000 0.520 221 W N 2.728 124.158 121.300 0.218 0.000 2.680 221 W HA 0.523 5.183 4.660 0.001 0.000 0.305 221 W C -0.081 176.548 176.519 0.184 0.000 1.033 221 W CA -1.719 55.722 57.345 0.160 0.000 1.242 221 W CB 1.289 30.810 29.460 0.101 0.000 1.138 221 W HN 0.885 nan 8.180 nan 0.000 0.358 222 G N 4.840 113.980 108.800 0.567 0.000 2.519 222 G HA2 0.317 4.283 3.960 0.010 0.000 0.306 222 G HA3 0.317 4.283 3.960 0.010 0.000 0.306 222 G C 0.573 175.679 174.900 0.343 0.000 0.965 222 G CA -0.270 45.065 45.100 0.391 0.000 1.291 222 G HN 0.490 nan 8.290 nan 0.000 0.450 223 M N 2.488 122.205 119.600 0.195 0.000 2.435 223 M HA 0.115 4.601 4.480 0.010 0.000 0.265 223 M C 1.945 178.300 176.300 0.092 0.000 1.104 223 M CA 0.667 56.028 55.300 0.101 0.000 1.140 223 M CB 0.579 33.115 32.600 -0.107 0.000 1.372 223 M HN 0.470 nan 8.290 nan 0.000 0.456 224 G N 2.200 111.051 108.800 0.085 0.000 3.717 224 G HA2 0.451 4.417 3.960 0.010 0.000 0.258 224 G HA3 0.451 4.417 3.960 0.010 0.000 0.258 224 G C -0.298 174.653 174.900 0.086 0.000 1.088 224 G CA -0.217 44.924 45.100 0.067 0.000 1.737 224 G HN 0.235 nan 8.290 nan 0.000 0.648 225 V N -2.762 117.218 119.914 0.111 0.000 3.087 225 V HA 0.790 4.916 4.120 0.010 0.000 0.306 225 V C -0.489 175.669 176.094 0.108 0.000 1.187 225 V CA -0.993 61.374 62.300 0.111 0.000 0.999 225 V CB 1.773 33.684 31.823 0.147 0.000 1.049 225 V HN 0.022 nan 8.190 nan 0.000 0.431 226 T N 3.876 118.485 114.554 0.091 0.000 2.812 226 T HA 0.692 5.048 4.350 0.010 0.000 0.282 226 T C -2.083 172.668 174.700 0.084 0.000 0.990 226 T CA -0.570 61.578 62.100 0.082 0.000 0.960 226 T CB 1.500 70.405 68.868 0.062 0.000 0.948 226 T HN 0.969 nan 8.240 nan 0.000 0.438 227 P HA 0.246 nan 4.420 nan 0.000 0.273 227 P C -0.554 176.803 177.300 0.095 0.000 1.250 227 P CA -0.662 62.485 63.100 0.078 0.000 0.793 227 P CB 0.780 32.514 31.700 0.056 0.000 1.011 228 Q N -0.487 119.376 119.800 0.104 0.000 2.373 228 Q HA 0.381 4.727 4.340 0.010 0.000 0.255 228 Q C -0.349 175.677 176.000 0.043 0.000 0.980 228 Q CA -0.470 55.422 55.803 0.148 0.000 0.882 228 Q CB 1.231 30.128 28.738 0.265 0.000 1.249 228 Q HN 0.249 nan 8.270 nan 0.000 0.438 229 V N 0.820 120.764 119.914 0.049 0.000 2.628 229 V HA 0.813 4.939 4.120 0.010 0.000 0.306 229 V C -0.455 175.529 176.094 -0.184 0.000 1.045 229 V CA -0.309 61.882 62.300 -0.182 0.000 0.905 229 V CB 1.811 33.497 31.823 -0.228 0.000 0.997 229 V HN 0.822 nan 8.190 nan 0.000 0.436 230 G N 4.566 113.125 108.800 -0.402 0.000 2.513 230 G HA2 0.637 4.603 3.960 0.010 0.000 0.317 230 G HA3 0.637 4.603 3.960 0.010 0.000 0.317 230 G C -1.874 172.823 174.900 -0.338 0.000 1.277 230 G CA -0.562 44.338 45.100 -0.332 0.000 0.955 230 G HN 0.714 nan 8.290 nan 0.000 0.484 231 W N 0.735 122.017 121.300 -0.031 0.000 2.864 231 W HA 0.670 5.337 4.660 0.012 0.000 0.343 231 W C -0.921 175.619 176.519 0.036 0.000 1.109 231 W CA -0.931 56.429 57.345 0.025 0.000 1.192 231 W CB 2.786 32.289 29.460 0.071 0.000 1.426 231 W HN 0.440 nan 8.180 nan 0.000 0.529 232 L N 2.747 124.205 121.223 0.392 0.000 2.555 232 L HA 0.585 4.931 4.340 0.010 0.000 0.264 232 L C -0.856 176.242 176.870 0.381 0.000 0.972 232 L CA -0.021 55.008 54.840 0.316 0.000 0.876 232 L CB 1.506 43.703 42.059 0.231 0.000 1.216 232 L HN 0.307 nan 8.230 nan 0.000 0.415 233 T N 3.336 118.016 114.554 0.211 0.000 2.841 233 T HA 0.961 5.318 4.350 0.010 0.000 0.283 233 T C 0.012 174.605 174.700 -0.178 0.000 1.000 233 T CA -0.018 62.106 62.100 0.040 0.000 0.977 233 T CB 1.752 70.670 68.868 0.084 0.000 0.979 233 T HN 0.925 nan 8.240 nan 0.000 0.446 234 G N 1.447 109.888 108.800 -0.599 0.000 2.435 234 G HA2 0.577 4.543 3.960 0.010 0.000 0.228 234 G HA3 0.577 4.543 3.960 0.010 0.000 0.228 234 G C -2.382 172.272 174.900 -0.409 0.000 1.198 234 G CA -0.501 44.313 45.100 -0.477 0.000 0.948 234 G HN 0.882 nan 8.290 nan 0.000 0.487 235 W N -1.128 119.988 121.300 -0.305 0.000 3.146 235 W HA 0.723 5.390 4.660 0.010 0.000 0.319 235 W C -1.468 175.256 176.519 0.340 0.000 1.258 235 W CA -1.323 56.034 57.345 0.020 0.000 1.189 235 W CB 1.162 30.613 29.460 -0.015 0.000 1.412 235 W HN 0.438 nan 8.180 nan 0.000 0.567 236 V N 2.137 122.368 119.914 0.528 0.000 2.439 236 V HA 0.275 4.401 4.120 0.010 0.000 0.282 236 V C -0.232 176.099 176.094 0.395 0.000 1.039 236 V CA -0.576 61.932 62.300 0.347 0.000 0.913 236 V CB 1.267 33.248 31.823 0.263 0.000 0.983 236 V HN 0.621 nan 8.190 nan 0.000 0.460 237 E N 4.432 124.841 120.200 0.349 0.000 2.081 237 E HA 0.340 4.696 4.350 0.010 0.000 0.276 237 E C -0.460 176.251 176.600 0.185 0.000 0.950 237 E CA -0.494 56.097 56.400 0.320 0.000 0.776 237 E CB 0.888 30.823 29.700 0.392 0.000 1.094 237 E HN 0.702 nan 8.360 nan 0.000 0.402 238 Q N 2.256 122.142 119.800 0.145 0.000 2.312 238 Q HA 0.288 4.634 4.340 0.010 0.000 0.236 238 Q C 1.128 177.173 176.000 0.077 0.000 0.965 238 Q CA 0.092 55.951 55.803 0.093 0.000 0.894 238 Q CB 1.428 30.214 28.738 0.080 0.000 1.225 238 Q HN 0.790 nan 8.270 nan 0.000 0.478 239 A N 2.365 125.216 122.820 0.052 0.000 1.915 239 A HA -0.316 4.010 4.320 0.010 0.000 0.220 239 A C 1.416 179.026 177.584 0.042 0.000 1.198 239 A CA 2.478 54.539 52.037 0.041 0.000 0.647 239 A CB -0.997 18.018 19.000 0.025 0.000 0.825 239 A HN 0.946 nan 8.150 nan 0.000 0.456 240 N N -1.307 117.419 118.700 0.042 0.000 2.575 240 N HA 0.297 5.044 4.740 0.010 0.000 0.192 240 N C 1.000 176.538 175.510 0.045 0.000 1.200 240 N CA 1.371 54.444 53.050 0.039 0.000 0.897 240 N CB -0.246 38.263 38.487 0.036 0.000 0.990 240 N HN 0.908 nan 8.380 nan 0.000 0.449 241 G N -0.579 108.255 108.800 0.057 0.000 2.199 241 G HA2 -0.383 3.583 3.960 0.010 0.000 0.254 241 G HA3 -0.383 3.583 3.960 0.010 0.000 0.254 241 G C 0.046 174.986 174.900 0.068 0.000 0.982 241 G CA 0.248 45.384 45.100 0.059 0.000 0.632 241 G HN 0.610 nan 8.290 nan 0.000 0.529 242 K N 0.955 121.402 120.400 0.077 0.000 2.436 242 K HA 0.427 4.753 4.320 0.010 0.000 0.275 242 K C 0.090 176.763 176.600 0.122 0.000 0.999 242 K CA 0.317 56.660 56.287 0.094 0.000 0.980 242 K CB 0.182 32.734 32.500 0.087 0.000 0.919 242 K HN 0.223 nan 8.250 nan 0.000 0.484 243 K N 3.958 124.434 120.400 0.127 0.000 2.358 243 K HA 0.352 4.678 4.320 0.010 0.000 0.260 243 K C -1.135 175.581 176.600 0.193 0.000 0.956 243 K CA -0.606 55.764 56.287 0.138 0.000 0.834 243 K CB 1.277 33.693 32.500 -0.141 0.000 1.102 243 K HN 0.346 nan 8.250 nan 0.000 0.431 244 I N 5.698 126.432 120.570 0.273 0.000 2.428 244 I HA 0.226 4.402 4.170 0.010 0.000 0.279 244 I C -2.245 174.096 176.117 0.373 0.000 1.040 244 I CA -2.213 59.253 61.300 0.277 0.000 1.171 244 I CB 1.052 39.197 38.000 0.243 0.000 1.312 244 I HN 0.371 nan 8.210 nan 0.000 0.470 245 P HA 0.336 nan 4.420 nan 0.000 0.274 245 P C -0.879 176.618 177.300 0.329 0.000 1.231 245 P CA -0.069 63.194 63.100 0.271 0.000 0.790 245 P CB 0.667 32.459 31.700 0.152 0.000 0.951 246 F N -2.216 117.891 119.950 0.260 0.000 2.662 246 F HA 0.772 5.304 4.527 0.009 0.000 0.312 246 F C -1.108 174.840 175.800 0.248 0.000 1.113 246 F CA -1.209 56.929 58.000 0.231 0.000 0.951 246 F CB 1.335 40.459 39.000 0.207 0.000 1.344 246 F HN 0.257 nan 8.300 nan 0.000 0.462 247 S N 2.118 118.103 115.700 0.475 0.000 2.668 247 S HA 0.648 5.124 4.470 0.010 0.000 0.277 247 S C -1.917 172.968 174.600 0.476 0.000 1.170 247 S CA -0.570 57.895 58.200 0.440 0.000 0.994 247 S CB 1.206 64.636 63.200 0.384 0.000 1.051 247 S HN 1.026 nan 8.310 nan 0.000 0.484 248 L N 5.192 126.699 121.223 0.474 0.000 2.317 248 L HA 0.739 5.085 4.340 0.010 0.000 0.281 248 L C -0.607 176.377 176.870 0.189 0.000 1.024 248 L CA -0.236 54.802 54.840 0.330 0.000 0.810 248 L CB 1.276 43.485 42.059 0.250 0.000 1.240 248 L HN 0.725 nan 8.230 nan 0.000 0.427 249 N N 5.216 123.919 118.700 0.004 0.000 2.454 249 N HA 0.517 5.263 4.740 0.010 0.000 0.291 249 N C -1.805 173.508 175.510 -0.329 0.000 1.079 249 N CA -0.382 52.411 53.050 -0.429 0.000 0.893 249 N CB 1.763 39.818 38.487 -0.719 0.000 1.512 249 N HN 0.610 nan 8.380 nan 0.000 0.497 250 L N 0.240 121.228 121.223 -0.392 0.000 2.397 250 L HA 0.699 5.046 4.340 0.010 0.000 0.251 250 L C -0.169 176.501 176.870 -0.335 0.000 1.064 250 L CA -0.926 53.766 54.840 -0.247 0.000 0.859 250 L CB 0.633 42.666 42.059 -0.044 0.000 1.468 250 L HN 0.467 nan 8.230 nan 0.000 0.411 251 E N 1.324 121.396 120.200 -0.213 0.000 2.130 251 E HA 0.394 4.750 4.350 0.010 0.000 0.284 251 E C -0.948 175.554 176.600 -0.163 0.000 1.018 251 E CA -0.714 55.581 56.400 -0.176 0.000 0.817 251 E CB 0.731 30.373 29.700 -0.098 0.000 1.078 251 E HN 0.527 nan 8.360 nan 0.000 0.396 252 M N 3.486 122.972 119.600 -0.190 0.000 2.250 252 M HA 0.288 4.774 4.480 0.010 0.000 0.344 252 M C -0.068 176.222 176.300 -0.017 0.000 1.150 252 M CA 0.272 55.449 55.300 -0.205 0.000 1.147 252 M CB 0.808 33.162 32.600 -0.410 0.000 1.498 252 M HN 0.403 nan 8.290 nan 0.000 0.461 253 K N 0.576 120.980 120.400 0.008 0.000 2.400 253 K HA 0.554 4.881 4.320 0.010 0.000 0.246 253 K C -0.163 176.507 176.600 0.116 0.000 0.995 253 K CA -0.782 55.542 56.287 0.061 0.000 0.840 253 K CB 0.938 33.451 32.500 0.023 0.000 1.293 253 K HN 0.697 nan 8.250 nan 0.000 0.445 254 E N 0.199 120.462 120.200 0.104 0.000 2.558 254 E HA 0.168 4.524 4.350 0.010 0.000 0.255 254 E C 0.778 177.435 176.600 0.095 0.000 0.968 254 E CA 0.537 57.000 56.400 0.105 0.000 0.939 254 E CB -0.861 28.880 29.700 0.068 0.000 0.921 254 E HN 0.795 nan 8.360 nan 0.000 0.477 255 G N 1.934 110.805 108.800 0.118 0.000 2.386 255 G HA2 -0.155 3.811 3.960 0.010 0.000 0.295 255 G HA3 -0.155 3.811 3.960 0.010 0.000 0.295 255 G C 0.203 175.155 174.900 0.086 0.000 0.979 255 G CA 0.791 45.950 45.100 0.100 0.000 1.193 255 G HN 1.061 nan 8.290 nan 0.000 0.508 256 M N 0.988 120.660 119.600 0.120 0.000 2.294 256 M HA 0.588 5.074 4.480 0.010 0.000 0.335 256 M C 0.563 176.904 176.300 0.069 0.000 1.079 256 M CA -0.660 54.661 55.300 0.034 0.000 0.982 256 M CB 1.630 34.205 32.600 -0.042 0.000 1.651 256 M HN 0.337 nan 8.290 nan 0.000 0.437 257 S N 2.605 118.312 115.700 0.011 0.000 2.565 257 S HA 0.348 4.824 4.470 0.010 0.000 0.276 257 S C 1.255 175.810 174.600 -0.075 0.000 1.326 257 S CA 0.098 58.321 58.200 0.039 0.000 1.045 257 S CB 1.091 64.296 63.200 0.008 0.000 0.918 257 S HN 0.931 nan 8.310 nan 0.000 0.505 258 G N 2.425 111.245 108.800 0.033 0.000 2.448 258 G HA2 -0.189 3.777 3.960 0.010 0.000 0.219 258 G HA3 -0.189 3.777 3.960 0.010 0.000 0.219 258 G C 1.576 176.392 174.900 -0.140 0.000 1.127 258 G CA 0.933 45.965 45.100 -0.114 0.000 0.766 258 G HN 1.010 nan 8.290 nan 0.000 0.552 259 S N 1.029 116.677 115.700 -0.087 0.000 2.555 259 S HA -0.060 4.416 4.470 0.010 0.000 0.230 259 S C 2.255 176.744 174.600 -0.185 0.000 0.978 259 S CA 1.044 59.176 58.200 -0.113 0.000 0.934 259 S CB -0.410 62.751 63.200 -0.066 0.000 0.766 259 S HN 0.465 nan 8.310 nan 0.000 0.533 260 I N 0.527 120.973 120.570 -0.207 0.000 2.454 260 I HA -0.001 4.175 4.170 0.010 0.000 0.254 260 I C 2.369 178.298 176.117 -0.314 0.000 1.156 260 I CA 0.905 62.055 61.300 -0.250 0.000 1.433 260 I CB -0.800 37.055 38.000 -0.242 0.000 1.082 260 I HN 0.104 nan 8.210 nan 0.000 0.432 261 R N 1.185 121.505 120.500 -0.301 0.000 2.081 261 R HA -0.112 4.234 4.340 0.010 0.000 0.235 261 R C 2.045 178.131 176.300 -0.356 0.000 1.131 261 R CA 1.936 57.864 56.100 -0.287 0.000 0.960 261 R CB -0.722 29.453 30.300 -0.209 0.000 0.856 261 R HN 0.478 nan 8.270 nan 0.000 0.436 262 N N 0.451 118.900 118.700 -0.419 0.000 2.106 262 N HA -0.127 4.619 4.740 0.010 0.000 0.188 262 N C 1.444 176.341 175.510 -1.022 0.000 1.029 262 N CA 1.175 53.752 53.050 -0.788 0.000 0.848 262 N CB -0.021 38.131 38.487 -0.558 0.000 1.007 262 N HN 0.267 nan 8.380 nan 0.000 0.423 263 E N 0.412 120.279 120.200 -0.556 0.000 2.058 263 E HA -0.129 4.227 4.350 0.010 0.000 0.194 263 E C 1.808 178.148 176.600 -0.434 0.000 0.997 263 E CA 0.885 57.048 56.400 -0.394 0.000 0.801 263 E CB -0.139 29.402 29.700 -0.264 0.000 0.746 263 E HN 0.371 nan 8.360 nan 0.000 0.450 264 I N 0.809 121.106 120.570 -0.455 0.000 2.252 264 I HA -0.230 3.946 4.170 0.010 0.000 0.245 264 I C 2.393 178.273 176.117 -0.395 0.000 1.102 264 I CA 1.033 62.052 61.300 -0.468 0.000 1.385 264 I CB -0.292 37.325 38.000 -0.639 0.000 1.064 264 I HN 0.106 nan 8.210 nan 0.000 0.414 265 T N 0.145 114.441 114.554 -0.430 0.000 2.708 265 T HA -0.211 4.145 4.350 0.010 0.000 0.266 265 T C 1.773 176.307 174.700 -0.276 0.000 1.037 265 T CA 1.655 63.528 62.100 -0.379 0.000 1.146 265 T CB -0.517 68.076 68.868 -0.460 0.000 0.865 265 T HN 0.346 nan 8.240 nan 0.000 0.435 266 Y N 1.501 121.634 120.300 -0.279 0.000 2.145 266 Y HA -0.090 4.467 4.550 0.012 0.000 0.286 266 Y C 2.709 178.456 175.900 -0.255 0.000 1.145 266 Y CA 0.473 58.422 58.100 -0.250 0.000 1.148 266 Y CB -0.198 38.138 38.460 -0.208 0.000 0.981 266 Y HN 0.115 nan 8.280 nan 0.000 0.507 267 K N 0.102 120.384 120.400 -0.196 0.000 2.152 267 K HA -0.138 4.188 4.320 0.010 0.000 0.206 267 K C 2.157 178.635 176.600 -0.202 0.000 1.048 267 K CA 1.574 57.626 56.287 -0.392 0.000 0.933 267 K CB -0.280 31.649 32.500 -0.952 0.000 0.721 267 K HN 0.192 nan 8.250 nan 0.000 0.447 268 S N 1.508 117.158 115.700 -0.084 0.000 2.357 268 S HA -0.010 4.466 4.470 0.010 0.000 0.221 268 S C 2.042 176.621 174.600 -0.035 0.000 1.031 268 S CA 0.772 59.018 58.200 0.076 0.000 0.982 268 S CB -0.172 63.075 63.200 0.079 0.000 0.853 268 S HN 0.161 nan 8.310 nan 0.000 0.458 269 L N 1.469 122.641 121.223 -0.086 0.000 2.083 269 L HA -0.108 4.238 4.340 0.010 0.000 0.209 269 L C 2.735 179.572 176.870 -0.055 0.000 1.083 269 L CA 1.332 56.120 54.840 -0.087 0.000 0.752 269 L CB -0.460 41.526 42.059 -0.122 0.000 0.899 269 L HN 0.375 nan 8.230 nan 0.000 0.433 270 E N 0.459 120.631 120.200 -0.046 0.000 2.047 270 E HA -0.260 4.096 4.350 0.010 0.000 0.191 270 E C 2.015 178.620 176.600 0.008 0.000 0.987 270 E CA 1.034 57.416 56.400 -0.030 0.000 0.799 270 E CB -0.106 29.566 29.700 -0.047 0.000 0.752 270 E HN 0.435 nan 8.360 nan 0.000 0.449 271 N N 0.762 119.491 118.700 0.048 0.000 2.137 271 N HA -0.189 4.557 4.740 0.010 0.000 0.190 271 N C 1.879 177.446 175.510 0.095 0.000 1.017 271 N CA 0.993 54.121 53.050 0.131 0.000 0.859 271 N CB -0.114 38.516 38.487 0.238 0.000 1.002 271 N HN 0.239 nan 8.380 nan 0.000 0.428 272 L N -0.202 120.979 121.223 -0.070 0.000 2.599 272 L HA 0.121 4.467 4.340 0.010 0.000 0.230 272 L C 1.377 178.185 176.870 -0.104 0.000 1.141 272 L CA 0.469 55.165 54.840 -0.240 0.000 0.877 272 L CB -0.216 41.673 42.059 -0.284 0.000 1.009 272 L HN 0.297 nan 8.230 nan 0.000 0.447 273 G N 0.348 109.133 108.800 -0.025 0.000 2.153 273 G HA2 -0.316 3.651 3.960 0.010 0.000 0.252 273 G HA3 -0.316 3.651 3.960 0.010 0.000 0.252 273 G C 0.757 175.651 174.900 -0.010 0.000 0.994 273 G CA 0.568 45.664 45.100 -0.007 0.000 0.698 273 G HN 0.406 nan 8.290 nan 0.000 0.521 274 I N 0.186 120.746 120.570 -0.016 0.000 2.500 274 I HA 0.182 4.358 4.170 0.010 0.000 0.252 274 I C 1.751 177.873 176.117 0.009 0.000 1.142 274 I CA 1.413 62.719 61.300 0.011 0.000 1.451 274 I CB -0.117 37.899 38.000 0.026 0.000 1.093 274 I HN 0.578 nan 8.210 nan 0.000 0.430 275 I N 0.000 120.560 120.570 -0.017 0.000 2.984 275 I HA 0.000 4.176 4.170 0.010 0.000 0.288 275 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 275 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494