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 3e9a_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMEHKIVH VGDIPVANDK PFTLFAGMNV LESRDLAMQI CEHYVKVTDK DATA SEQUENCE LGIPYVFKAS FDKANRSSVH SYRGPGLEEG MKIFQELKET FGVKIITDVH DATA SEQUENCE TEAQAQPVAD VVDVIQLPAF LARQTDLVEA MAKTGAVINV KKPQFMSPGQ DATA SEQUENCE VGNIVEKFAE CGNDKVILCE RGSCHGYDNL VVDMLGFGVM KQASNGSPII DATA SEQUENCE FDVTHSLQXX XXXXXXXXXR REQTVELAKA GLATGIAGLF IEAHPNPDKA DATA SEQUENCE RCDGPSALPL DKLEPFLAQM KALDDLIKSF AHIDIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.709 174.600 0.181 0.000 1.055 -2 S CA 0.000 58.269 58.200 0.114 0.000 1.107 -2 S CB 0.000 63.254 63.200 0.091 0.000 0.593 -1 N N 1.102 119.839 118.700 0.061 0.000 2.508 -1 N HA 0.547 5.289 4.740 0.003 0.000 0.264 -1 N C 0.177 175.546 175.510 -0.235 0.000 1.216 -1 N CA 0.307 53.341 53.050 -0.025 0.000 0.943 -1 N CB 0.722 39.185 38.487 -0.039 0.000 1.113 -1 N HN 1.019 nan 8.380 nan 0.000 0.447 0 A N 2.294 124.794 122.820 -0.534 0.000 2.492 0 A HA 0.217 4.539 4.320 0.003 0.000 0.254 0 A C 0.821 178.227 177.584 -0.296 0.000 1.091 0 A CA -0.245 51.397 52.037 -0.658 0.000 0.768 0 A CB -0.357 18.324 19.000 -0.531 0.000 1.028 0 A HN 0.762 nan 8.150 nan 0.000 0.498 1 M N 1.809 121.247 119.600 -0.270 0.000 2.371 1 M HA 0.519 5.001 4.480 0.003 0.000 0.301 1 M C 0.062 176.149 176.300 -0.354 0.000 1.173 1 M CA -0.374 54.767 55.300 -0.265 0.000 1.020 1 M CB 0.659 33.108 32.600 -0.253 0.000 1.490 1 M HN 0.703 nan 8.290 nan 0.000 0.485 2 E N 0.787 120.821 120.200 -0.278 0.000 2.313 2 E HA 0.167 4.519 4.350 0.003 0.000 0.276 2 E C -1.229 175.171 176.600 -0.333 0.000 1.031 2 E CA -0.445 55.826 56.400 -0.216 0.000 0.857 2 E CB 0.681 30.321 29.700 -0.101 0.000 1.040 2 E HN 0.638 nan 8.360 nan 0.000 0.408 3 H N 3.400 122.462 119.070 -0.013 0.000 2.457 3 H HA 0.256 4.814 4.556 0.003 0.000 0.335 3 H C -0.417 174.906 175.328 -0.008 0.000 1.115 3 H CA -0.601 55.441 56.048 -0.009 0.000 1.219 3 H CB 1.307 31.066 29.762 -0.006 0.000 1.471 3 H HN 0.369 nan 8.280 nan 0.000 0.491 4 K N 2.643 123.104 120.400 0.103 0.000 2.270 4 K HA 0.311 4.633 4.320 0.003 0.000 0.276 4 K C 0.091 176.713 176.600 0.036 0.000 1.023 4 K CA -0.186 56.132 56.287 0.051 0.000 0.955 4 K CB 0.929 33.449 32.500 0.033 0.000 0.975 4 K HN 0.378 nan 8.250 nan 0.000 0.471 5 I N 2.598 123.170 120.570 0.004 0.000 2.336 5 I HA 0.187 4.359 4.170 0.003 0.000 0.292 5 I C -0.576 175.481 176.117 -0.100 0.000 0.991 5 I CA -1.016 60.235 61.300 -0.082 0.000 1.227 5 I CB 1.575 39.492 38.000 -0.138 0.000 1.366 5 I HN 0.167 nan 8.210 nan 0.000 0.466 6 V N 5.855 125.692 119.914 -0.128 0.000 2.357 6 V HA 0.291 4.413 4.120 0.003 0.000 0.284 6 V C -0.068 175.950 176.094 -0.126 0.000 1.018 6 V CA -0.668 61.593 62.300 -0.064 0.000 0.841 6 V CB 1.138 32.949 31.823 -0.019 0.000 0.991 6 V HN 0.578 nan 8.190 nan 0.000 0.437 7 H N 3.508 122.592 119.070 0.024 0.000 2.620 7 H HA 0.369 4.927 4.556 0.003 0.000 0.313 7 H C -0.613 174.727 175.328 0.019 0.000 1.075 7 H CA -0.231 55.828 56.048 0.019 0.000 1.397 7 H CB 2.051 31.818 29.762 0.009 0.000 1.446 7 H HN 0.391 nan 8.280 nan 0.000 0.493 8 V N 4.257 124.235 119.914 0.108 0.000 2.259 8 V HA 0.228 4.350 4.120 0.003 0.000 0.267 8 V C 1.223 177.345 176.094 0.047 0.000 1.051 8 V CA 0.242 62.580 62.300 0.064 0.000 0.830 8 V CB 0.443 32.288 31.823 0.037 0.000 1.080 8 V HN 1.197 nan 8.190 nan 0.000 0.467 9 G N 5.474 114.307 108.800 0.055 0.000 2.665 9 G HA2 -0.396 3.566 3.960 0.003 0.000 0.326 9 G HA3 -0.396 3.566 3.960 0.003 0.000 0.326 9 G C 0.577 175.517 174.900 0.065 0.000 1.231 9 G CA 0.881 46.003 45.100 0.037 0.000 0.992 9 G HN 0.793 nan 8.290 nan 0.000 0.549 10 D N 0.839 121.266 120.400 0.045 0.000 2.347 10 D HA 0.121 4.763 4.640 0.003 0.000 0.215 10 D C 1.391 177.753 176.300 0.104 0.000 0.976 10 D CA 0.558 54.595 54.000 0.062 0.000 0.884 10 D CB -0.136 40.678 40.800 0.022 0.000 0.915 10 D HN 0.618 nan 8.370 nan 0.000 0.526 11 I N 2.532 123.144 120.570 0.070 0.000 2.337 11 I HA 0.164 4.336 4.170 0.003 0.000 0.291 11 I C -2.240 173.879 176.117 0.003 0.000 1.046 11 I CA -2.025 59.281 61.300 0.010 0.000 1.324 11 I CB 0.925 38.885 38.000 -0.067 0.000 1.409 11 I HN -0.250 nan 8.210 nan 0.000 0.494 12 P HA 0.165 nan 4.420 nan 0.000 0.284 12 P C -0.519 176.684 177.300 -0.162 0.000 1.343 12 P CA -0.192 62.740 63.100 -0.280 0.000 0.826 12 P CB 0.974 32.576 31.700 -0.164 0.000 0.956 13 V N 3.979 123.805 119.914 -0.146 0.000 2.383 13 V HA 0.716 4.838 4.120 0.003 0.000 0.275 13 V C 0.537 176.612 176.094 -0.032 0.000 1.036 13 V CA -0.156 62.135 62.300 -0.015 0.000 0.889 13 V CB 0.527 32.417 31.823 0.112 0.000 0.985 13 V HN 0.804 nan 8.190 nan 0.000 0.459 14 A N 3.998 126.813 122.820 -0.009 0.000 2.605 14 A HA 0.510 4.832 4.320 0.003 0.000 0.294 14 A C 0.429 177.983 177.584 -0.050 0.000 1.062 14 A CA -0.659 51.367 52.037 -0.017 0.000 0.682 14 A CB 1.065 20.055 19.000 -0.017 0.000 1.278 14 A HN 0.521 nan 8.150 nan 0.000 0.410 15 N N 0.903 119.519 118.700 -0.140 0.000 2.364 15 N HA -0.122 4.620 4.740 0.003 0.000 0.183 15 N C 0.285 175.612 175.510 -0.304 0.000 1.022 15 N CA 1.784 54.655 53.050 -0.298 0.000 0.883 15 N CB 0.112 38.230 38.487 -0.614 0.000 0.965 15 N HN 0.800 nan 8.380 nan 0.000 0.438 16 D N -1.041 119.222 120.400 -0.229 0.000 2.462 16 D HA 0.096 4.738 4.640 0.003 0.000 0.221 16 D C 0.247 176.524 176.300 -0.037 0.000 1.173 16 D CA -0.052 53.883 54.000 -0.109 0.000 0.831 16 D CB 0.276 41.060 40.800 -0.027 0.000 1.001 16 D HN -0.168 nan 8.370 nan 0.000 0.499 17 K N 0.865 121.245 120.400 -0.033 0.000 2.168 17 K HA 0.464 4.786 4.320 0.003 0.000 0.239 17 K C -2.641 173.959 176.600 0.000 0.000 0.999 17 K CA -2.128 54.150 56.287 -0.016 0.000 0.900 17 K CB 0.793 33.279 32.500 -0.023 0.000 1.111 17 K HN -0.089 nan 8.250 nan 0.000 0.452 18 P HA -0.052 nan 4.420 nan 0.000 0.264 18 P C -0.306 177.003 177.300 0.014 0.000 1.183 18 P CA 0.070 63.174 63.100 0.006 0.000 0.763 18 P CB -0.034 31.635 31.700 -0.052 0.000 0.807 19 F N 1.566 121.499 119.950 -0.029 0.000 2.602 19 F HA 0.231 4.760 4.527 0.003 0.000 0.367 19 F C -0.020 175.791 175.800 0.019 0.000 1.126 19 F CA -0.042 57.960 58.000 0.003 0.000 1.321 19 F CB -0.097 38.905 39.000 0.002 0.000 1.094 19 F HN 0.110 nan 8.300 nan 0.000 0.594 20 T N 6.429 120.957 114.554 -0.045 0.000 2.795 20 T HA 0.383 4.735 4.350 0.003 0.000 0.282 20 T C -0.652 174.050 174.700 0.005 0.000 0.980 20 T CA -0.484 61.508 62.100 -0.180 0.000 1.012 20 T CB 1.236 70.041 68.868 -0.105 0.000 0.936 20 T HN 0.665 nan 8.240 nan 0.000 0.457 21 L N 4.581 125.718 121.223 -0.144 0.000 2.283 21 L HA 0.456 4.798 4.340 0.003 0.000 0.287 21 L C -1.208 175.609 176.870 -0.088 0.000 1.073 21 L CA -0.260 54.662 54.840 0.137 0.000 0.822 21 L CB -0.537 41.661 42.059 0.232 0.000 1.186 21 L HN 0.548 nan 8.230 nan 0.000 0.436 22 F N 5.637 125.603 119.950 0.028 0.000 2.313 22 F HA 0.696 5.225 4.527 0.003 0.000 0.369 22 F C 0.542 176.088 175.800 -0.422 0.000 1.109 22 F CA -0.199 57.693 58.000 -0.181 0.000 1.132 22 F CB 0.821 39.809 39.000 -0.019 0.000 1.291 22 F HN 0.635 nan 8.300 nan 0.000 0.496 23 A N 1.826 124.419 122.820 -0.379 0.000 2.604 23 A HA 0.910 5.232 4.320 0.003 0.000 0.295 23 A C -0.300 176.777 177.584 -0.845 0.000 1.067 23 A CA -0.012 51.732 52.037 -0.488 0.000 0.683 23 A CB 1.433 20.402 19.000 -0.052 0.000 1.281 23 A HN 0.845 nan 8.150 nan 0.000 0.407 24 G N -0.060 108.293 108.800 -0.745 0.000 3.019 24 G HA2 0.560 4.522 3.960 0.003 0.000 0.125 24 G HA3 0.560 4.522 3.960 0.003 0.000 0.125 24 G C -0.413 174.386 174.900 -0.168 0.000 1.193 24 G CA 0.351 45.009 45.100 -0.736 0.000 1.432 24 G HN 1.755 nan 8.290 nan 0.000 0.687 25 M N -0.235 119.251 119.600 -0.191 0.000 2.691 25 M HA 0.569 5.050 4.480 0.003 0.000 0.293 25 M C 0.372 176.693 176.300 0.035 0.000 1.259 25 M CA -0.844 54.479 55.300 0.038 0.000 0.827 25 M CB 2.218 34.905 32.600 0.146 0.000 1.753 25 M HN 0.392 nan 8.290 nan 0.000 0.465 26 N N 0.502 119.274 118.700 0.121 0.000 2.062 26 N HA -0.021 4.721 4.740 0.003 0.000 0.191 26 N C -0.335 175.266 175.510 0.151 0.000 1.042 26 N CA 1.346 54.486 53.050 0.148 0.000 0.845 26 N CB 0.502 39.091 38.487 0.170 0.000 1.024 26 N HN 0.492 nan 8.380 nan 0.000 0.424 27 V N 1.078 121.100 119.914 0.181 0.000 2.876 27 V HA 0.336 4.458 4.120 0.003 0.000 0.312 27 V C -0.342 175.885 176.094 0.223 0.000 1.085 27 V CA -0.738 61.676 62.300 0.191 0.000 0.945 27 V CB 1.996 33.948 31.823 0.214 0.000 1.017 27 V HN 0.104 nan 8.190 nan 0.000 0.428 28 L N 5.488 126.834 121.223 0.205 0.000 2.388 28 L HA 0.183 4.525 4.340 0.003 0.000 0.252 28 L C 1.512 178.513 176.870 0.217 0.000 1.357 28 L CA 0.294 55.245 54.840 0.184 0.000 1.214 28 L CB -0.455 41.653 42.059 0.081 0.000 1.392 28 L HN 0.790 nan 8.230 nan 0.000 0.432 29 E N 0.626 120.965 120.200 0.231 0.000 2.118 29 E HA -0.140 4.212 4.350 0.003 0.000 0.195 29 E C 0.643 177.328 176.600 0.141 0.000 0.992 29 E CA 1.270 57.795 56.400 0.207 0.000 0.804 29 E CB 0.157 29.945 29.700 0.146 0.000 0.741 29 E HN 0.702 nan 8.360 nan 0.000 0.458 30 S N -1.929 113.839 115.700 0.112 0.000 2.595 30 S HA 0.290 4.762 4.470 0.003 0.000 0.270 30 S C 0.198 174.838 174.600 0.066 0.000 1.145 30 S CA -1.040 57.208 58.200 0.078 0.000 0.825 30 S CB 2.022 65.254 63.200 0.053 0.000 1.107 30 S HN 0.001 nan 8.310 nan 0.000 0.461 31 R N 0.720 121.249 120.500 0.048 0.000 2.081 31 R HA -0.102 4.240 4.340 0.003 0.000 0.235 31 R C 0.722 177.051 176.300 0.047 0.000 1.131 31 R CA 2.307 58.430 56.100 0.039 0.000 0.960 31 R CB -1.181 29.135 30.300 0.026 0.000 0.856 31 R HN 0.802 nan 8.270 nan 0.000 0.436 32 D N 0.922 121.347 120.400 0.041 0.000 2.117 32 D HA -0.171 4.471 4.640 0.003 0.000 0.197 32 D C 1.914 178.239 176.300 0.042 0.000 0.987 32 D CA 0.843 54.867 54.000 0.040 0.000 0.829 32 D CB -0.284 40.533 40.800 0.029 0.000 0.961 32 D HN 0.155 nan 8.370 nan 0.000 0.460 33 L N 0.866 122.111 121.223 0.037 0.000 2.046 33 L HA -0.063 4.279 4.340 0.003 0.000 0.208 33 L C 2.148 179.053 176.870 0.058 0.000 1.077 33 L CA 1.597 56.449 54.840 0.020 0.000 0.747 33 L CB -0.708 41.353 42.059 0.003 0.000 0.896 33 L HN -0.027 nan 8.230 nan 0.000 0.432 34 A N -1.119 121.758 122.820 0.095 0.000 1.933 34 A HA -0.202 4.120 4.320 0.003 0.000 0.218 34 A C 2.216 179.823 177.584 0.039 0.000 1.175 34 A CA 1.927 54.044 52.037 0.134 0.000 0.628 34 A CB -0.474 18.607 19.000 0.135 0.000 0.814 34 A HN 0.447 nan 8.150 nan 0.000 0.444 35 M N -0.843 118.797 119.600 0.068 0.000 2.132 35 M HA -0.151 4.330 4.480 0.003 0.000 0.263 35 M C 2.386 178.737 176.300 0.085 0.000 1.065 35 M CA 1.813 57.195 55.300 0.137 0.000 1.122 35 M CB -1.092 31.614 32.600 0.176 0.000 1.365 35 M HN 0.722 nan 8.290 nan 0.000 0.411 36 Q N 0.576 120.413 119.800 0.062 0.000 2.046 36 Q HA -0.132 4.210 4.340 0.003 0.000 0.200 36 Q C 1.991 178.013 176.000 0.038 0.000 0.975 36 Q CA 1.332 57.159 55.803 0.040 0.000 0.836 36 Q CB 0.017 28.761 28.738 0.010 0.000 0.896 36 Q HN 0.475 nan 8.270 nan 0.000 0.428 37 I N 0.174 120.791 120.570 0.078 0.000 2.163 37 I HA -0.321 3.851 4.170 0.003 0.000 0.240 37 I C 2.769 179.057 176.117 0.285 0.000 1.081 37 I CA 0.765 62.188 61.300 0.206 0.000 1.353 37 I CB -0.489 37.678 38.000 0.278 0.000 1.054 37 I HN 0.438 nan 8.210 nan 0.000 0.407 38 C N 1.108 120.459 119.300 0.085 0.000 2.398 38 C HA -0.236 4.226 4.460 0.003 0.000 0.276 38 C C 2.859 177.593 174.990 -0.427 0.000 1.222 38 C CA 1.902 60.798 59.018 -0.204 0.000 1.746 38 C CB -0.972 26.311 27.740 -0.761 0.000 2.039 38 C HN 0.546 nan 8.230 nan 0.000 0.470 39 E N -1.149 118.691 120.200 -0.599 0.000 2.051 39 E HA -0.293 4.059 4.350 0.003 0.000 0.192 39 E C 2.016 178.519 176.600 -0.162 0.000 0.991 39 E CA 1.807 57.890 56.400 -0.528 0.000 0.799 39 E CB -0.369 29.256 29.700 -0.124 0.000 0.748 39 E HN 0.849 nan 8.360 nan 0.000 0.449 40 H N -0.813 118.175 119.070 -0.137 0.000 2.321 40 H HA -0.154 4.404 4.556 0.003 0.000 0.300 40 H C 1.614 176.846 175.328 -0.161 0.000 1.087 40 H CA 2.220 58.191 56.048 -0.127 0.000 1.319 40 H CB -0.415 29.267 29.762 -0.133 0.000 1.379 40 H HN 0.275 nan 8.280 nan 0.000 0.501 41 Y N -0.799 119.348 120.300 -0.256 0.000 2.165 41 Y HA -0.229 4.323 4.550 0.004 0.000 0.286 41 Y C 2.767 178.264 175.900 -0.671 0.000 1.155 41 Y CA 1.362 59.163 58.100 -0.498 0.000 1.164 41 Y CB -0.279 37.902 38.460 -0.465 0.000 0.978 41 Y HN 0.074 nan 8.280 nan 0.000 0.513 42 V N 0.141 119.872 119.914 -0.304 0.000 2.295 42 V HA -0.318 3.804 4.120 0.003 0.000 0.246 42 V C 2.143 178.124 176.094 -0.189 0.000 1.049 42 V CA 1.937 64.102 62.300 -0.224 0.000 1.024 42 V CB -0.542 31.202 31.823 -0.133 0.000 0.648 42 V HN 0.356 nan 8.190 nan 0.000 0.447 43 K N -0.220 120.070 120.400 -0.184 0.000 2.032 43 K HA -0.162 4.160 4.320 0.003 0.000 0.209 43 K C 2.092 178.569 176.600 -0.205 0.000 1.048 43 K CA 1.668 57.865 56.287 -0.150 0.000 0.927 43 K CB -0.488 31.945 32.500 -0.112 0.000 0.712 43 K HN 0.341 nan 8.250 nan 0.000 0.441 44 V N 1.510 121.224 119.914 -0.334 0.000 2.307 44 V HA -0.247 3.875 4.120 0.003 0.000 0.245 44 V C 2.626 178.584 176.094 -0.226 0.000 1.045 44 V CA 2.367 64.477 62.300 -0.316 0.000 1.024 44 V CB -0.893 30.653 31.823 -0.462 0.000 0.651 44 V HN 0.579 nan 8.190 nan 0.000 0.449 45 T N -2.363 112.034 114.554 -0.260 0.000 2.812 45 T HA -0.193 4.159 4.350 0.003 0.000 0.264 45 T C 1.582 176.200 174.700 -0.137 0.000 1.042 45 T CA 1.468 63.446 62.100 -0.204 0.000 1.140 45 T CB -0.464 68.241 68.868 -0.271 0.000 0.870 45 T HN 0.358 nan 8.240 nan 0.000 0.445 46 D N 1.653 121.980 120.400 -0.121 0.000 2.104 46 D HA -0.088 4.554 4.640 0.003 0.000 0.194 46 D C 2.056 178.314 176.300 -0.071 0.000 0.994 46 D CA 1.380 55.336 54.000 -0.073 0.000 0.830 46 D CB -0.321 40.449 40.800 -0.050 0.000 0.959 46 D HN 0.585 nan 8.370 nan 0.000 0.452 47 K N 0.422 120.771 120.400 -0.085 0.000 2.026 47 K HA -0.087 4.235 4.320 0.003 0.000 0.208 47 K C 2.036 178.596 176.600 -0.067 0.000 1.048 47 K CA 0.941 57.186 56.287 -0.070 0.000 0.929 47 K CB -0.175 32.280 32.500 -0.075 0.000 0.713 47 K HN 0.128 nan 8.250 nan 0.000 0.439 48 L N -0.087 121.087 121.223 -0.082 0.000 2.478 48 L HA 0.117 4.459 4.340 0.003 0.000 0.223 48 L C 0.940 177.766 176.870 -0.072 0.000 1.140 48 L CA 0.493 55.290 54.840 -0.072 0.000 0.842 48 L CB -0.108 41.906 42.059 -0.075 0.000 0.953 48 L HN 0.641 nan 8.230 nan 0.000 0.452 49 G N 1.486 110.238 108.800 -0.080 0.000 2.256 49 G HA2 -0.265 3.697 3.960 0.003 0.000 0.272 49 G HA3 -0.265 3.697 3.960 0.003 0.000 0.272 49 G C -0.139 174.690 174.900 -0.118 0.000 1.076 49 G CA -0.194 44.857 45.100 -0.081 0.000 0.882 49 G HN 0.286 nan 8.290 nan 0.000 0.497 50 I N 0.510 120.991 120.570 -0.149 0.000 2.378 50 I HA 0.316 4.488 4.170 0.003 0.000 0.291 50 I C -1.973 174.022 176.117 -0.204 0.000 0.992 50 I CA -2.631 58.518 61.300 -0.251 0.000 1.154 50 I CB 2.000 39.821 38.000 -0.299 0.000 1.315 50 I HN -0.114 nan 8.210 nan 0.000 0.448 51 P HA 0.005 nan 4.420 nan 0.000 0.266 51 P C -1.486 175.728 177.300 -0.142 0.000 1.195 51 P CA 0.299 63.293 63.100 -0.176 0.000 0.768 51 P CB 0.242 31.816 31.700 -0.211 0.000 0.838 52 Y N 2.662 122.802 120.300 -0.267 0.000 2.433 52 Y HA 0.531 5.083 4.550 0.004 0.000 0.337 52 Y C -1.687 174.037 175.900 -0.292 0.000 1.026 52 Y CA -0.941 56.997 58.100 -0.269 0.000 1.037 52 Y CB 1.550 39.919 38.460 -0.152 0.000 1.245 52 Y HN 0.099 nan 8.280 nan 0.000 0.443 53 V N 7.475 126.723 119.914 -1.111 0.000 2.525 53 V HA 0.299 4.421 4.120 0.003 0.000 0.299 53 V C -0.801 174.643 176.094 -1.082 0.000 1.034 53 V CA -0.965 60.766 62.300 -0.948 0.000 0.863 53 V CB 1.461 32.820 31.823 -0.772 0.000 0.999 53 V HN 0.691 nan 8.190 nan 0.000 0.423 54 F N 5.670 125.048 119.950 -0.954 0.000 2.456 54 F HA 0.511 5.039 4.527 0.003 0.000 0.358 54 F C 0.238 175.825 175.800 -0.355 0.000 1.095 54 F CA 0.131 57.745 58.000 -0.643 0.000 1.216 54 F CB 0.597 39.422 39.000 -0.292 0.000 1.125 54 F HN 0.396 nan 8.300 nan 0.000 0.549 55 K N 5.363 125.094 120.400 -1.114 0.000 2.221 55 K HA 0.802 5.124 4.320 0.003 0.000 0.258 55 K C -1.789 174.314 176.600 -0.828 0.000 0.944 55 K CA -0.569 55.267 56.287 -0.752 0.000 0.823 55 K CB 1.458 33.594 32.500 -0.607 0.000 1.113 55 K HN 0.857 nan 8.250 nan 0.000 0.431 56 A N 2.225 124.917 122.820 -0.213 0.000 2.605 56 A HA 0.490 4.812 4.320 0.003 0.000 0.294 56 A C -1.292 176.474 177.584 0.303 0.000 1.062 56 A CA -0.683 51.406 52.037 0.085 0.000 0.682 56 A CB 1.289 20.474 19.000 0.308 0.000 1.278 56 A HN 0.569 nan 8.150 nan 0.000 0.410 57 S N 0.705 116.531 115.700 0.210 0.000 2.525 57 S HA 0.472 4.944 4.470 0.003 0.000 0.278 57 S C 0.622 175.317 174.600 0.158 0.000 1.234 57 S CA -0.151 58.132 58.200 0.138 0.000 1.058 57 S CB 0.316 63.537 63.200 0.035 0.000 0.983 57 S HN 1.001 nan 8.310 nan 0.000 0.495 58 F N 0.387 120.472 119.950 0.225 0.000 2.569 58 F HA 0.454 4.984 4.527 0.004 0.000 0.295 58 F C 0.382 176.216 175.800 0.057 0.000 1.115 58 F CA -0.292 57.767 58.000 0.098 0.000 1.450 58 F CB 0.016 39.072 39.000 0.094 0.000 1.107 58 F HN 0.449 nan 8.300 nan 0.000 0.563 59 D N 0.270 120.406 120.400 -0.439 0.000 2.857 59 D HA 0.318 4.960 4.640 0.003 0.000 0.227 59 D C -1.552 174.555 176.300 -0.323 0.000 1.192 59 D CA -0.679 53.142 54.000 -0.298 0.000 0.857 59 D CB 1.739 42.366 40.800 -0.288 0.000 1.645 59 D HN 0.085 nan 8.370 nan 0.000 0.482 60 K N 2.472 122.709 120.400 -0.272 0.000 2.347 60 K HA 0.595 4.917 4.320 0.003 0.000 0.262 60 K C -0.061 176.368 176.600 -0.285 0.000 1.052 60 K CA -0.594 55.551 56.287 -0.236 0.000 0.946 60 K CB 1.751 34.180 32.500 -0.118 0.000 1.220 60 K HN 0.375 nan 8.250 nan 0.000 0.450 61 A N 2.991 125.549 122.820 -0.436 0.000 2.218 61 A HA -0.052 4.270 4.320 0.003 0.000 0.209 61 A C 0.812 178.303 177.584 -0.155 0.000 1.168 61 A CA 0.480 52.292 52.037 -0.375 0.000 0.804 61 A CB -0.197 18.412 19.000 -0.652 0.000 0.834 61 A HN 0.770 nan 8.150 nan 0.000 0.482 62 N N -0.524 118.120 118.700 -0.093 0.000 2.451 62 N HA 0.083 4.825 4.740 0.003 0.000 0.271 62 N C -0.250 175.279 175.510 0.032 0.000 1.410 62 N CA -0.512 52.551 53.050 0.021 0.000 0.884 62 N CB 0.045 38.610 38.487 0.129 0.000 1.332 62 N HN 0.071 nan 8.380 nan 0.000 0.498 63 R N -0.038 120.457 120.500 -0.008 0.000 2.840 63 R HA 0.250 4.592 4.340 0.003 0.000 0.282 63 R C 0.673 176.982 176.300 0.016 0.000 1.133 63 R CA -0.220 55.887 56.100 0.011 0.000 1.208 63 R CB -0.227 30.074 30.300 0.002 0.000 1.160 63 R HN 0.095 nan 8.270 nan 0.000 0.576 64 S N -0.516 115.196 115.700 0.020 0.000 2.503 64 S HA -0.009 4.463 4.470 0.003 0.000 0.217 64 S C 0.830 175.427 174.600 -0.004 0.000 0.999 64 S CA 0.113 58.321 58.200 0.013 0.000 0.914 64 S CB 0.221 63.434 63.200 0.022 0.000 0.782 64 S HN 0.619 nan 8.310 nan 0.000 0.520 65 S N 0.072 115.767 115.700 -0.007 0.000 2.536 65 S HA 0.484 4.956 4.470 0.003 0.000 0.298 65 S C 0.971 175.528 174.600 -0.072 0.000 1.083 65 S CA -0.750 57.431 58.200 -0.032 0.000 0.995 65 S CB 1.565 64.770 63.200 0.009 0.000 1.058 65 S HN -0.081 nan 8.310 nan 0.000 0.488 66 V N 3.384 123.195 119.914 -0.172 0.000 2.379 66 V HA -0.076 4.046 4.120 0.003 0.000 0.245 66 V C 1.790 177.772 176.094 -0.186 0.000 1.044 66 V CA 2.010 64.177 62.300 -0.220 0.000 1.036 66 V CB -1.193 30.434 31.823 -0.326 0.000 0.664 66 V HN 0.990 nan 8.190 nan 0.000 0.453 67 H N -0.804 118.275 119.070 0.016 0.000 2.559 67 H HA 0.088 4.646 4.556 0.003 0.000 0.273 67 H C 1.499 176.852 175.328 0.042 0.000 1.000 67 H CA 0.508 56.571 56.048 0.025 0.000 1.195 67 H CB 0.050 29.827 29.762 0.026 0.000 1.368 67 H HN 0.320 nan 8.280 nan 0.000 0.592 68 S N 0.477 116.245 115.700 0.113 0.000 2.564 68 S HA -0.021 4.451 4.470 0.003 0.000 0.278 68 S C -0.346 174.325 174.600 0.120 0.000 1.333 68 S CA -0.707 57.562 58.200 0.115 0.000 1.048 68 S CB 0.090 63.334 63.200 0.074 0.000 0.900 68 S HN 0.368 nan 8.310 nan 0.000 0.505 69 Y N 4.575 124.898 120.300 0.038 0.000 2.717 69 Y HA 0.113 4.665 4.550 0.004 0.000 0.330 69 Y C 1.229 177.144 175.900 0.024 0.000 1.217 69 Y CA 0.717 58.838 58.100 0.035 0.000 1.506 69 Y CB 0.371 38.853 38.460 0.036 0.000 1.268 69 Y HN 0.758 nan 8.280 nan 0.000 0.561 70 R N 3.722 123.810 120.500 -0.686 0.000 2.446 70 R HA 0.351 4.693 4.340 0.003 0.000 0.254 70 R C 0.321 176.233 176.300 -0.646 0.000 0.918 70 R CA 0.260 56.056 56.100 -0.506 0.000 1.069 70 R CB 0.715 30.850 30.300 -0.276 0.000 1.194 70 R HN 1.004 nan 8.270 nan 0.000 0.534 71 G N 1.365 109.424 108.800 -1.236 0.000 2.462 71 G HA2 -0.145 3.817 3.960 0.003 0.000 0.685 71 G HA3 -0.145 3.817 3.960 0.003 0.000 0.685 71 G C -2.376 172.387 174.900 -0.230 0.000 1.295 71 G CA -0.789 43.987 45.100 -0.539 0.000 0.941 71 G HN -0.101 nan 8.290 nan 0.000 0.554 72 P HA 0.292 nan 4.420 nan 0.000 0.236 72 P C 1.313 178.654 177.300 0.067 0.000 1.177 72 P CA 2.030 65.167 63.100 0.062 0.000 0.773 72 P CB 0.052 31.796 31.700 0.073 0.000 0.878 73 G N 0.411 109.287 108.800 0.126 0.000 2.782 73 G HA2 -0.279 3.683 3.960 0.003 0.000 0.228 73 G HA3 -0.279 3.683 3.960 0.003 0.000 0.228 73 G C 0.247 175.258 174.900 0.186 0.000 1.372 73 G CA -0.193 45.035 45.100 0.214 0.000 0.862 73 G HN 0.334 nan 8.290 nan 0.000 0.547 74 L N -0.046 121.198 121.223 0.034 0.000 1.988 74 L HA 0.033 4.375 4.340 0.003 0.000 0.207 74 L C 2.927 179.652 176.870 -0.242 0.000 1.071 74 L CA 2.823 57.413 54.840 -0.417 0.000 0.744 74 L CB -0.521 41.312 42.059 -0.377 0.000 0.893 74 L HN 0.816 nan 8.230 nan 0.000 0.433 75 E N 0.131 120.264 120.200 -0.112 0.000 2.065 75 E HA -0.269 4.083 4.350 0.003 0.000 0.201 75 E C 2.082 178.644 176.600 -0.063 0.000 1.016 75 E CA 1.891 58.249 56.400 -0.070 0.000 0.818 75 E CB -0.471 29.210 29.700 -0.032 0.000 0.749 75 E HN 0.483 nan 8.360 nan 0.000 0.453 76 E N -0.164 120.009 120.200 -0.044 0.000 2.158 76 E HA 0.023 4.375 4.350 0.003 0.000 0.191 76 E C 2.226 178.780 176.600 -0.077 0.000 0.982 76 E CA 0.919 57.298 56.400 -0.035 0.000 0.823 76 E CB -0.384 29.314 29.700 -0.003 0.000 0.766 76 E HN 0.385 nan 8.360 nan 0.000 0.468 77 G N 1.502 110.243 108.800 -0.098 0.000 2.421 77 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 77 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 77 G C 1.550 176.229 174.900 -0.369 0.000 1.171 77 G CA 0.772 45.735 45.100 -0.229 0.000 0.775 77 G HN 0.105 nan 8.290 nan 0.000 0.543 78 M N 0.643 120.146 119.600 -0.161 0.000 2.149 78 M HA -0.016 4.466 4.480 0.003 0.000 0.261 78 M C 2.356 178.665 176.300 0.015 0.000 1.064 78 M CA 1.145 56.455 55.300 0.017 0.000 1.102 78 M CB -1.019 31.582 32.600 0.003 0.000 1.369 78 M HN 0.228 nan 8.290 nan 0.000 0.408 79 K N 0.189 120.568 120.400 -0.036 0.000 2.063 79 K HA -0.112 4.210 4.320 0.003 0.000 0.208 79 K C 1.988 178.579 176.600 -0.016 0.000 1.048 79 K CA 1.248 57.526 56.287 -0.015 0.000 0.928 79 K CB -0.264 32.222 32.500 -0.023 0.000 0.713 79 K HN 0.314 nan 8.250 nan 0.000 0.442 80 I N 0.133 120.654 120.570 -0.082 0.000 2.202 80 I HA -0.254 3.918 4.170 0.003 0.000 0.242 80 I C 1.945 178.071 176.117 0.016 0.000 1.091 80 I CA 1.094 62.349 61.300 -0.076 0.000 1.368 80 I CB -0.346 37.568 38.000 -0.145 0.000 1.058 80 I HN 0.003 nan 8.210 nan 0.000 0.410 81 F N 1.206 121.204 119.950 0.080 0.000 2.095 81 F HA -0.251 4.278 4.527 0.002 0.000 0.298 81 F C 2.763 178.587 175.800 0.040 0.000 1.104 81 F CA 1.180 59.227 58.000 0.079 0.000 1.232 81 F CB -1.218 37.845 39.000 0.105 0.000 0.987 81 F HN 0.117 nan 8.300 nan 0.000 0.475 82 Q N 0.226 120.155 119.800 0.214 0.000 2.112 82 Q HA -0.256 4.086 4.340 0.003 0.000 0.206 82 Q C 2.283 178.325 176.000 0.071 0.000 0.987 82 Q CA 1.809 57.680 55.803 0.114 0.000 0.858 82 Q CB -0.675 28.104 28.738 0.070 0.000 0.905 82 Q HN 0.588 nan 8.270 nan 0.000 0.420 83 E N 0.266 120.499 120.200 0.054 0.000 2.106 83 E HA -0.113 4.238 4.350 0.003 0.000 0.192 83 E C 2.201 178.815 176.600 0.023 0.000 0.984 83 E CA 0.323 56.732 56.400 0.015 0.000 0.806 83 E CB 0.044 29.747 29.700 0.004 0.000 0.750 83 E HN 0.264 nan 8.360 nan 0.000 0.458 84 L N 0.691 121.965 121.223 0.086 0.000 2.012 84 L HA -0.222 4.120 4.340 0.003 0.000 0.210 84 L C 2.614 179.576 176.870 0.153 0.000 1.073 84 L CA 1.411 56.345 54.840 0.157 0.000 0.748 84 L CB -0.407 41.674 42.059 0.036 0.000 0.891 84 L HN 0.095 nan 8.230 nan 0.000 0.431 85 K N 0.165 120.626 120.400 0.102 0.000 2.026 85 K HA -0.200 4.122 4.320 0.003 0.000 0.208 85 K C 1.965 178.587 176.600 0.038 0.000 1.048 85 K CA 1.658 57.989 56.287 0.074 0.000 0.929 85 K CB -0.158 32.379 32.500 0.062 0.000 0.713 85 K HN 0.384 nan 8.250 nan 0.000 0.439 86 E N -0.132 120.072 120.200 0.006 0.000 2.204 86 E HA -0.098 4.254 4.350 0.003 0.000 0.194 86 E C 1.815 178.358 176.600 -0.094 0.000 0.989 86 E CA 1.214 57.594 56.400 -0.033 0.000 0.824 86 E CB 0.089 29.768 29.700 -0.036 0.000 0.756 86 E HN 0.258 nan 8.360 nan 0.000 0.477 87 T N -0.189 114.259 114.554 -0.176 0.000 2.852 87 T HA 0.008 4.360 4.350 0.003 0.000 0.256 87 T C 1.028 175.455 174.700 -0.455 0.000 1.038 87 T CA 0.794 62.633 62.100 -0.435 0.000 1.141 87 T CB -0.019 68.394 68.868 -0.758 0.000 0.869 87 T HN 0.073 nan 8.240 nan 0.000 0.439 88 F N 0.156 120.096 119.950 -0.016 0.000 2.724 88 F HA 0.439 4.968 4.527 0.003 0.000 0.306 88 F C 1.843 177.645 175.800 0.003 0.000 1.100 88 F CA -0.230 57.766 58.000 -0.007 0.000 1.255 88 F CB 0.004 38.996 39.000 -0.013 0.000 1.072 88 F HN 0.270 nan 8.300 nan 0.000 0.589 89 G N 1.456 110.340 108.800 0.139 0.000 2.160 89 G HA2 -0.239 3.723 3.960 0.003 0.000 0.251 89 G HA3 -0.239 3.723 3.960 0.003 0.000 0.251 89 G C 0.150 175.101 174.900 0.085 0.000 1.008 89 G CA 0.161 45.312 45.100 0.085 0.000 0.724 89 G HN 0.390 nan 8.290 nan 0.000 0.514 90 V N -2.494 117.485 119.914 0.108 0.000 2.775 90 V HA 0.670 4.792 4.120 0.003 0.000 0.299 90 V C 0.716 176.809 176.094 -0.003 0.000 1.062 90 V CA -1.464 60.872 62.300 0.059 0.000 1.063 90 V CB 1.322 33.183 31.823 0.062 0.000 0.994 90 V HN 0.192 nan 8.190 nan 0.000 0.483 91 K N 3.468 123.824 120.400 -0.072 0.000 2.237 91 K HA 0.551 4.873 4.320 0.003 0.000 0.270 91 K C -0.557 175.966 176.600 -0.128 0.000 1.015 91 K CA -0.368 55.858 56.287 -0.101 0.000 0.949 91 K CB 1.289 33.705 32.500 -0.140 0.000 0.976 91 K HN 0.578 nan 8.250 nan 0.000 0.472 92 I N 2.834 123.336 120.570 -0.114 0.000 2.545 92 I HA 0.424 4.596 4.170 0.003 0.000 0.292 92 I C -0.047 175.963 176.117 -0.179 0.000 1.040 92 I CA -0.907 60.301 61.300 -0.154 0.000 1.068 92 I CB 1.613 39.455 38.000 -0.263 0.000 1.251 92 I HN 0.544 nan 8.210 nan 0.000 0.424 93 I N 3.965 124.428 120.570 -0.179 0.000 2.509 93 I HA 0.592 4.764 4.170 0.003 0.000 0.293 93 I C -0.664 175.367 176.117 -0.143 0.000 1.020 93 I CA 0.124 61.366 61.300 -0.097 0.000 1.088 93 I CB 2.029 40.070 38.000 0.068 0.000 1.267 93 I HN 0.676 nan 8.210 nan 0.000 0.430 94 T N 4.294 118.802 114.554 -0.077 0.000 2.843 94 T HA 0.387 4.739 4.350 0.003 0.000 0.302 94 T C -1.754 172.979 174.700 0.054 0.000 1.232 94 T CA -0.670 61.457 62.100 0.045 0.000 1.009 94 T CB 1.310 70.292 68.868 0.190 0.000 1.254 94 T HN 0.702 nan 8.240 nan 0.000 0.504 95 D N 1.308 121.707 120.400 -0.002 0.000 2.225 95 D HA 0.516 5.158 4.640 0.003 0.000 0.249 95 D C 0.190 176.306 176.300 -0.307 0.000 1.052 95 D CA -0.574 53.324 54.000 -0.171 0.000 0.909 95 D CB 1.201 41.855 40.800 -0.244 0.000 1.186 95 D HN 0.487 nan 8.370 nan 0.000 0.431 96 V N -1.559 118.158 119.914 -0.328 0.000 2.769 96 V HA 0.478 4.600 4.120 0.003 0.000 0.312 96 V C -0.086 175.762 176.094 -0.409 0.000 1.061 96 V CA -0.639 61.520 62.300 -0.234 0.000 0.931 96 V CB 2.018 33.869 31.823 0.047 0.000 1.010 96 V HN 0.733 nan 8.190 nan 0.000 0.433 97 H N 1.936 121.065 119.070 0.098 0.000 3.241 97 H HA 0.300 4.857 4.556 0.003 0.000 0.260 97 H C 0.667 176.038 175.328 0.072 0.000 1.084 97 H CA 0.901 56.985 56.048 0.059 0.000 1.203 97 H CB 1.290 31.066 29.762 0.024 0.000 1.524 97 H HN 0.916 nan 8.280 nan 0.000 0.521 98 T N -2.427 112.231 114.554 0.172 0.000 2.868 98 T HA 0.247 4.599 4.350 0.003 0.000 0.306 98 T C 0.675 175.431 174.700 0.094 0.000 1.224 98 T CA -0.754 61.420 62.100 0.123 0.000 1.012 98 T CB 2.843 71.784 68.868 0.123 0.000 1.221 98 T HN -0.063 nan 8.240 nan 0.000 0.499 99 E N 0.852 121.093 120.200 0.067 0.000 2.085 99 E HA -0.068 4.284 4.350 0.003 0.000 0.194 99 E C 2.309 178.942 176.600 0.055 0.000 0.994 99 E CA 1.495 57.926 56.400 0.051 0.000 0.801 99 E CB -0.346 29.373 29.700 0.033 0.000 0.743 99 E HN 0.778 nan 8.360 nan 0.000 0.453 100 A N 0.834 123.688 122.820 0.058 0.000 2.067 100 A HA -0.194 4.128 4.320 0.003 0.000 0.219 100 A C 1.903 179.524 177.584 0.062 0.000 1.158 100 A CA 1.031 53.099 52.037 0.052 0.000 0.661 100 A CB -0.240 18.789 19.000 0.048 0.000 0.801 100 A HN 0.186 nan 8.150 nan 0.000 0.452 101 Q N -0.687 119.168 119.800 0.091 0.000 2.311 101 Q HA 0.062 4.404 4.340 0.003 0.000 0.203 101 Q C 2.299 178.351 176.000 0.087 0.000 0.954 101 Q CA 0.742 56.609 55.803 0.107 0.000 0.885 101 Q CB -0.280 28.586 28.738 0.214 0.000 0.963 101 Q HN 0.691 nan 8.270 nan 0.000 0.471 102 A N 1.034 123.901 122.820 0.079 0.000 1.858 102 A HA -0.281 4.041 4.320 0.003 0.000 0.216 102 A C 2.073 179.690 177.584 0.055 0.000 1.190 102 A CA 1.771 53.852 52.037 0.072 0.000 0.617 102 A CB -0.480 18.561 19.000 0.069 0.000 0.827 102 A HN 0.232 nan 8.150 nan 0.000 0.443 103 Q N -0.028 119.797 119.800 0.043 0.000 2.046 103 Q HA -0.045 4.297 4.340 0.003 0.000 0.200 103 Q C -0.775 175.239 176.000 0.024 0.000 0.975 103 Q CA 2.143 57.966 55.803 0.033 0.000 0.836 103 Q CB -1.103 27.652 28.738 0.028 0.000 0.896 103 Q HN 0.464 nan 8.270 nan 0.000 0.428 104 P HA -0.136 nan 4.420 nan 0.000 0.216 104 P C 1.169 178.466 177.300 -0.005 0.000 1.150 104 P CA 1.158 64.258 63.100 0.000 0.000 0.837 104 P CB -0.047 31.644 31.700 -0.014 0.000 0.786 105 V N 0.236 120.151 119.914 0.001 0.000 2.379 105 V HA -0.155 3.967 4.120 0.003 0.000 0.245 105 V C 2.602 178.714 176.094 0.030 0.000 1.044 105 V CA 1.896 64.206 62.300 0.016 0.000 1.036 105 V CB -1.735 30.128 31.823 0.066 0.000 0.664 105 V HN 0.087 nan 8.190 nan 0.000 0.453 106 A N 0.055 122.894 122.820 0.032 0.000 1.978 106 A HA -0.283 4.039 4.320 0.003 0.000 0.220 106 A C 1.901 179.496 177.584 0.019 0.000 1.170 106 A CA 2.089 54.142 52.037 0.026 0.000 0.636 106 A CB -0.635 18.385 19.000 0.034 0.000 0.810 106 A HN 0.533 nan 8.150 nan 0.000 0.448 107 D N -0.803 119.609 120.400 0.019 0.000 2.263 107 D HA -0.056 4.586 4.640 0.003 0.000 0.208 107 D C 1.774 178.086 176.300 0.020 0.000 0.971 107 D CA 1.304 55.314 54.000 0.017 0.000 0.867 107 D CB 0.051 40.860 40.800 0.014 0.000 0.929 107 D HN 0.321 nan 8.370 nan 0.000 0.492 108 V N -0.183 119.746 119.914 0.025 0.000 2.806 108 V HA 0.038 4.160 4.120 0.003 0.000 0.239 108 V C 1.090 177.192 176.094 0.013 0.000 1.113 108 V CA 0.381 62.705 62.300 0.040 0.000 1.137 108 V CB 0.541 32.416 31.823 0.086 0.000 0.865 108 V HN 0.032 nan 8.190 nan 0.000 0.482 109 V N -1.960 117.942 119.914 -0.021 0.000 3.109 109 V HA 0.483 4.605 4.120 0.003 0.000 0.317 109 V C 0.601 176.666 176.094 -0.048 0.000 1.074 109 V CA -0.271 61.976 62.300 -0.088 0.000 1.033 109 V CB 1.340 33.048 31.823 -0.191 0.000 1.111 109 V HN 0.264 nan 8.190 nan 0.000 0.458 110 D N 0.166 120.532 120.400 -0.057 0.000 2.301 110 D HA 0.181 4.823 4.640 0.003 0.000 0.206 110 D C 0.111 176.408 176.300 -0.004 0.000 0.979 110 D CA 1.073 55.058 54.000 -0.024 0.000 0.874 110 D CB 1.223 42.004 40.800 -0.030 0.000 0.968 110 D HN 0.415 nan 8.370 nan 0.000 0.510 111 V N 2.637 122.545 119.914 -0.011 0.000 2.623 111 V HA 0.326 4.448 4.120 0.003 0.000 0.304 111 V C -0.157 175.933 176.094 -0.007 0.000 1.054 111 V CA -0.999 61.307 62.300 0.011 0.000 0.882 111 V CB 2.394 34.261 31.823 0.073 0.000 1.002 111 V HN 0.000 nan 8.190 nan 0.000 0.424 112 I N 1.524 122.090 120.570 -0.007 0.000 2.412 112 I HA 0.746 4.918 4.170 0.003 0.000 0.296 112 I C -0.434 175.669 176.117 -0.023 0.000 0.987 112 I CA -0.519 60.783 61.300 0.002 0.000 1.180 112 I CB 1.609 39.628 38.000 0.032 0.000 1.340 112 I HN 0.756 nan 8.210 nan 0.000 0.455 113 Q N 5.046 124.829 119.800 -0.029 0.000 2.322 113 Q HA 0.430 4.772 4.340 0.003 0.000 0.265 113 Q C -1.587 174.368 176.000 -0.075 0.000 0.985 113 Q CA -0.971 54.794 55.803 -0.064 0.000 0.849 113 Q CB 2.201 30.907 28.738 -0.054 0.000 1.274 113 Q HN 0.795 nan 8.270 nan 0.000 0.449 114 L N 7.281 128.471 121.223 -0.056 0.000 2.261 114 L HA 0.486 4.828 4.340 0.003 0.000 0.289 114 L C -2.499 174.330 176.870 -0.069 0.000 1.059 114 L CA -1.859 52.969 54.840 -0.019 0.000 0.816 114 L CB 0.777 42.884 42.059 0.080 0.000 1.191 114 L HN 0.566 nan 8.230 nan 0.000 0.431 115 P HA 0.079 nan 4.420 nan 0.000 0.268 115 P C 0.119 177.366 177.300 -0.089 0.000 1.208 115 P CA 0.242 63.273 63.100 -0.115 0.000 0.777 115 P CB 0.728 32.389 31.700 -0.064 0.000 0.875 116 A N 2.181 124.885 122.820 -0.194 0.000 1.883 116 A HA -0.208 4.114 4.320 0.003 0.000 0.217 116 A C 1.646 179.287 177.584 0.095 0.000 1.186 116 A CA 1.762 53.704 52.037 -0.158 0.000 0.624 116 A CB -1.566 17.264 19.000 -0.284 0.000 0.822 116 A HN 0.503 nan 8.150 nan 0.000 0.444 117 F N -0.396 119.603 119.950 0.082 0.000 2.407 117 F HA 0.080 4.609 4.527 0.003 0.000 0.299 117 F C 1.696 177.603 175.800 0.177 0.000 1.097 117 F CA 0.247 58.373 58.000 0.211 0.000 1.422 117 F CB -0.555 38.532 39.000 0.145 0.000 1.067 117 F HN 0.100 nan 8.300 nan 0.000 0.539 118 L N -1.054 120.335 121.223 0.276 0.000 2.640 118 L HA 0.261 4.603 4.340 0.003 0.000 0.230 118 L C 2.187 179.141 176.870 0.139 0.000 1.123 118 L CA 0.284 55.234 54.840 0.183 0.000 0.900 118 L CB -0.543 41.597 42.059 0.136 0.000 1.146 118 L HN 0.008 nan 8.230 nan 0.000 0.484 119 A N 0.389 123.294 122.820 0.140 0.000 2.121 119 A HA -0.090 4.232 4.320 0.003 0.000 0.218 119 A C 2.205 179.852 177.584 0.104 0.000 1.154 119 A CA 1.047 53.145 52.037 0.101 0.000 0.679 119 A CB -0.269 18.756 19.000 0.043 0.000 0.795 119 A HN 0.363 nan 8.150 nan 0.000 0.458 120 R N -0.446 120.129 120.500 0.125 0.000 2.362 120 R HA 0.090 4.432 4.340 0.003 0.000 0.227 120 R C -0.331 175.998 176.300 0.049 0.000 0.905 120 R CA -0.128 56.026 56.100 0.091 0.000 1.067 120 R CB 0.269 30.642 30.300 0.123 0.000 1.078 120 R HN 0.403 nan 8.270 nan 0.000 0.516 121 Q N 0.965 120.794 119.800 0.048 0.000 2.325 121 Q HA 0.043 4.385 4.340 0.003 0.000 0.256 121 Q C 0.649 176.636 176.000 -0.021 0.000 1.142 121 Q CA 0.465 56.281 55.803 0.022 0.000 0.902 121 Q CB 1.132 29.893 28.738 0.039 0.000 1.350 121 Q HN 0.046 nan 8.270 nan 0.000 0.449 122 T N 1.658 116.192 114.554 -0.034 0.000 2.746 122 T HA -0.132 4.220 4.350 0.003 0.000 0.267 122 T C 0.838 175.488 174.700 -0.084 0.000 1.039 122 T CA 1.387 63.444 62.100 -0.072 0.000 1.142 122 T CB 0.143 68.980 68.868 -0.052 0.000 0.866 122 T HN 0.454 nan 8.240 nan 0.000 0.444 123 D N 0.701 121.072 120.400 -0.048 0.000 2.178 123 D HA -0.005 4.637 4.640 0.003 0.000 0.202 123 D C 1.970 178.245 176.300 -0.041 0.000 0.974 123 D CA 0.401 54.377 54.000 -0.040 0.000 0.841 123 D CB -0.343 40.447 40.800 -0.017 0.000 0.953 123 D HN 0.180 nan 8.370 nan 0.000 0.478 124 L N 0.544 121.749 121.223 -0.030 0.000 2.027 124 L HA -0.109 4.233 4.340 0.003 0.000 0.206 124 L C 2.252 179.086 176.870 -0.060 0.000 1.074 124 L CA 1.215 56.047 54.840 -0.014 0.000 0.745 124 L CB -0.585 41.486 42.059 0.020 0.000 0.898 124 L HN -0.139 nan 8.230 nan 0.000 0.433 125 V N -0.041 119.777 119.914 -0.160 0.000 2.282 125 V HA -0.369 3.753 4.120 0.003 0.000 0.249 125 V C 2.595 178.434 176.094 -0.426 0.000 1.057 125 V CA 2.137 64.159 62.300 -0.464 0.000 1.032 125 V CB -0.690 30.746 31.823 -0.645 0.000 0.645 125 V HN 0.619 nan 8.190 nan 0.000 0.447 126 E N 0.121 120.168 120.200 -0.254 0.000 2.049 126 E HA -0.268 4.084 4.350 0.003 0.000 0.198 126 E C 2.207 178.766 176.600 -0.068 0.000 1.007 126 E CA 1.668 57.977 56.400 -0.152 0.000 0.809 126 E CB -0.330 29.312 29.700 -0.096 0.000 0.749 126 E HN 0.568 nan 8.360 nan 0.000 0.450 127 A N 0.514 123.312 122.820 -0.037 0.000 1.933 127 A HA -0.175 4.147 4.320 0.003 0.000 0.218 127 A C 2.205 179.814 177.584 0.042 0.000 1.175 127 A CA 1.728 53.769 52.037 0.008 0.000 0.628 127 A CB -0.469 18.542 19.000 0.018 0.000 0.814 127 A HN 0.328 nan 8.150 nan 0.000 0.444 128 M N -0.734 118.904 119.600 0.064 0.000 2.156 128 M HA -0.076 4.406 4.480 0.003 0.000 0.264 128 M C 2.561 178.990 176.300 0.214 0.000 1.067 128 M CA 1.254 56.648 55.300 0.157 0.000 1.131 128 M CB -0.427 32.328 32.600 0.257 0.000 1.368 128 M HN 0.461 nan 8.290 nan 0.000 0.416 129 A N 0.566 123.504 122.820 0.197 0.000 1.940 129 A HA -0.211 4.111 4.320 0.003 0.000 0.219 129 A C 2.173 179.834 177.584 0.127 0.000 1.176 129 A CA 1.892 54.070 52.037 0.235 0.000 0.631 129 A CB -0.704 18.352 19.000 0.092 0.000 0.814 129 A HN 0.452 nan 8.150 nan 0.000 0.446 130 K N -0.158 120.285 120.400 0.071 0.000 2.283 130 K HA -0.124 4.198 4.320 0.003 0.000 0.202 130 K C 1.901 178.532 176.600 0.051 0.000 1.048 130 K CA 1.665 57.981 56.287 0.049 0.000 0.948 130 K CB -0.261 32.256 32.500 0.029 0.000 0.742 130 K HN 0.661 nan 8.250 nan 0.000 0.458 131 T N -3.084 111.507 114.554 0.063 0.000 3.035 131 T HA 0.035 4.386 4.350 0.003 0.000 0.268 131 T C 1.450 176.180 174.700 0.049 0.000 1.109 131 T CA 0.985 63.117 62.100 0.052 0.000 1.119 131 T CB -0.271 68.631 68.868 0.056 0.000 0.900 131 T HN 0.382 nan 8.240 nan 0.000 0.503 132 G N 1.316 110.152 108.800 0.060 0.000 2.189 132 G HA2 -0.122 3.840 3.960 0.003 0.000 0.267 132 G HA3 -0.122 3.840 3.960 0.003 0.000 0.267 132 G C 0.358 175.283 174.900 0.043 0.000 0.975 132 G CA 0.180 45.311 45.100 0.051 0.000 0.644 132 G HN 1.263 nan 8.290 nan 0.000 0.537 133 A N -0.362 122.484 122.820 0.044 0.000 2.366 133 A HA 0.657 4.979 4.320 0.003 0.000 0.249 133 A C 0.970 178.560 177.584 0.011 0.000 1.084 133 A CA 0.337 52.391 52.037 0.028 0.000 0.794 133 A CB 0.688 19.705 19.000 0.028 0.000 1.034 133 A HN 1.201 nan 8.150 nan 0.000 0.491 134 V N 2.686 122.601 119.914 0.003 0.000 2.673 134 V HA 0.047 4.168 4.120 0.003 0.000 0.303 134 V C 0.264 176.322 176.094 -0.061 0.000 1.046 134 V CA 0.303 62.590 62.300 -0.022 0.000 1.126 134 V CB 0.214 32.045 31.823 0.013 0.000 0.934 134 V HN 0.541 nan 8.190 nan 0.000 0.487 135 I N 3.847 124.327 120.570 -0.149 0.000 2.441 135 I HA 0.389 4.561 4.170 0.003 0.000 0.295 135 I C -0.109 175.865 176.117 -0.238 0.000 0.994 135 I CA -0.592 60.566 61.300 -0.235 0.000 1.144 135 I CB 1.589 39.261 38.000 -0.547 0.000 1.314 135 I HN 0.642 nan 8.210 nan 0.000 0.445 136 N N 4.939 123.520 118.700 -0.198 0.000 2.446 136 N HA 0.417 5.159 4.740 0.003 0.000 0.265 136 N C -1.268 174.119 175.510 -0.205 0.000 0.975 136 N CA -0.336 52.580 53.050 -0.224 0.000 0.928 136 N CB 1.424 39.778 38.487 -0.223 0.000 1.160 136 N HN 0.288 nan 8.380 nan 0.000 0.495 137 V N 4.271 124.058 119.914 -0.211 0.000 2.383 137 V HA 0.329 4.451 4.120 0.003 0.000 0.275 137 V C 0.202 176.197 176.094 -0.164 0.000 1.036 137 V CA -0.844 61.368 62.300 -0.147 0.000 0.889 137 V CB 0.996 32.761 31.823 -0.096 0.000 0.985 137 V HN 0.505 nan 8.190 nan 0.000 0.459 138 K N 4.104 124.399 120.400 -0.175 0.000 2.383 138 K HA 0.152 4.473 4.320 0.003 0.000 0.286 138 K C 0.118 176.607 176.600 -0.185 0.000 1.051 138 K CA -0.144 56.013 56.287 -0.218 0.000 0.974 138 K CB 0.712 33.054 32.500 -0.264 0.000 0.968 138 K HN 0.648 nan 8.250 nan 0.000 0.475 139 K N 4.984 125.273 120.400 -0.185 0.000 2.383 139 K HA 0.114 4.436 4.320 0.003 0.000 0.286 139 K C -2.322 174.117 176.600 -0.267 0.000 1.051 139 K CA -1.367 54.805 56.287 -0.193 0.000 0.974 139 K CB 0.372 32.767 32.500 -0.175 0.000 0.968 139 K HN 0.138 nan 8.250 nan 0.000 0.475 140 P HA -0.031 nan 4.420 nan 0.000 0.266 140 P C -0.331 176.623 177.300 -0.577 0.000 1.195 140 P CA 0.032 62.707 63.100 -0.708 0.000 0.768 140 P CB 0.683 31.505 31.700 -1.463 0.000 0.838 141 Q N 1.851 121.432 119.800 -0.365 0.000 2.297 141 Q HA -0.146 4.196 4.340 0.003 0.000 0.208 141 Q C 1.063 177.040 176.000 -0.037 0.000 0.981 141 Q CA 1.672 57.413 55.803 -0.104 0.000 0.876 141 Q CB -0.720 28.079 28.738 0.102 0.000 0.921 141 Q HN 0.645 nan 8.270 nan 0.000 0.446 142 F N -2.260 117.725 119.950 0.059 0.000 2.664 142 F HA 0.406 4.934 4.527 0.003 0.000 0.303 142 F C 0.385 176.198 175.800 0.021 0.000 1.092 142 F CA -0.736 57.287 58.000 0.039 0.000 1.305 142 F CB -0.098 38.925 39.000 0.038 0.000 1.054 142 F HN -0.122 nan 8.300 nan 0.000 0.565 143 M N 2.265 121.801 119.600 -0.106 0.000 2.294 143 M HA 0.471 4.953 4.480 0.003 0.000 0.335 143 M C -0.109 176.164 176.300 -0.045 0.000 1.079 143 M CA -0.764 54.510 55.300 -0.044 0.000 0.982 143 M CB 1.483 33.988 32.600 -0.158 0.000 1.651 143 M HN 0.197 nan 8.290 nan 0.000 0.437 144 S N 4.832 120.526 115.700 -0.009 0.000 2.576 144 S HA 0.388 4.860 4.470 0.003 0.000 0.276 144 S C -2.018 172.551 174.600 -0.051 0.000 1.339 144 S CA -1.023 57.160 58.200 -0.028 0.000 1.039 144 S CB 0.370 63.566 63.200 -0.008 0.000 0.902 144 S HN 0.661 nan 8.310 nan 0.000 0.516 145 P HA 0.030 nan 4.420 nan 0.000 0.220 145 P C 1.558 178.826 177.300 -0.053 0.000 1.148 145 P CA 1.356 64.404 63.100 -0.087 0.000 0.803 145 P CB -0.589 31.042 31.700 -0.115 0.000 0.782 146 G N 0.125 108.905 108.800 -0.034 0.000 2.535 146 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 146 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 146 G C 1.492 176.386 174.900 -0.010 0.000 1.122 146 G CA 0.367 45.457 45.100 -0.017 0.000 0.769 146 G HN 0.251 nan 8.290 nan 0.000 0.549 147 Q N 0.036 119.828 119.800 -0.012 0.000 2.360 147 Q HA 0.070 4.412 4.340 0.003 0.000 0.202 147 Q C 2.716 178.717 176.000 0.001 0.000 0.915 147 Q CA 0.535 56.338 55.803 0.001 0.000 0.943 147 Q CB 0.419 29.163 28.738 0.009 0.000 1.064 147 Q HN 0.569 nan 8.270 nan 0.000 0.511 148 V N -2.560 117.348 119.914 -0.011 0.000 2.626 148 V HA -0.006 4.116 4.120 0.003 0.000 0.252 148 V C 1.985 178.086 176.094 0.013 0.000 1.067 148 V CA 1.909 64.205 62.300 -0.007 0.000 1.081 148 V CB -1.307 30.500 31.823 -0.027 0.000 0.686 148 V HN 0.202 nan 8.190 nan 0.000 0.468 149 G N 0.995 109.802 108.800 0.013 0.000 2.469 149 G HA2 -0.308 3.654 3.960 0.003 0.000 0.220 149 G HA3 -0.308 3.654 3.960 0.003 0.000 0.220 149 G C 1.418 176.339 174.900 0.034 0.000 1.136 149 G CA 1.158 46.271 45.100 0.022 0.000 0.759 149 G HN 0.574 nan 8.290 nan 0.000 0.562 150 N N 0.580 119.299 118.700 0.032 0.000 2.166 150 N HA -0.037 4.705 4.740 0.003 0.000 0.186 150 N C 2.227 177.773 175.510 0.060 0.000 1.019 150 N CA 0.794 53.866 53.050 0.037 0.000 0.856 150 N CB -0.172 38.334 38.487 0.031 0.000 0.993 150 N HN 0.386 nan 8.380 nan 0.000 0.426 151 I N 0.443 121.059 120.570 0.077 0.000 2.163 151 I HA -0.199 3.973 4.170 0.003 0.000 0.240 151 I C 2.104 178.359 176.117 0.231 0.000 1.081 151 I CA 0.748 62.134 61.300 0.144 0.000 1.353 151 I CB -0.371 37.705 38.000 0.126 0.000 1.054 151 I HN -0.117 nan 8.210 nan 0.000 0.407 152 V N 0.856 120.856 119.914 0.144 0.000 2.332 152 V HA -0.300 3.822 4.120 0.003 0.000 0.248 152 V C 2.538 178.723 176.094 0.152 0.000 1.055 152 V CA 2.238 64.619 62.300 0.134 0.000 1.038 152 V CB -0.718 31.137 31.823 0.054 0.000 0.651 152 V HN 0.429 nan 8.190 nan 0.000 0.450 153 E N 0.623 120.882 120.200 0.099 0.000 2.110 153 E HA -0.226 4.126 4.350 0.003 0.000 0.193 153 E C 2.207 178.848 176.600 0.068 0.000 0.988 153 E CA 1.584 58.027 56.400 0.072 0.000 0.804 153 E CB -0.319 29.407 29.700 0.043 0.000 0.745 153 E HN 0.546 nan 8.360 nan 0.000 0.458 154 K N -1.031 119.406 120.400 0.060 0.000 2.057 154 K HA -0.130 4.192 4.320 0.003 0.000 0.207 154 K C 1.932 178.492 176.600 -0.066 0.000 1.049 154 K CA 1.327 57.599 56.287 -0.026 0.000 0.931 154 K CB -0.285 32.166 32.500 -0.082 0.000 0.714 154 K HN 0.136 nan 8.250 nan 0.000 0.440 155 F N 0.917 120.869 119.950 0.003 0.000 2.102 155 F HA -0.185 4.344 4.527 0.003 0.000 0.298 155 F C 2.456 178.259 175.800 0.005 0.000 1.105 155 F CA 1.464 59.466 58.000 0.003 0.000 1.239 155 F CB -0.547 38.453 39.000 0.001 0.000 0.991 155 F HN 0.130 nan 8.300 nan 0.000 0.474 156 A N -0.165 122.767 122.820 0.187 0.000 1.940 156 A HA -0.221 4.101 4.320 0.003 0.000 0.219 156 A C 2.053 179.675 177.584 0.064 0.000 1.176 156 A CA 1.889 53.990 52.037 0.107 0.000 0.631 156 A CB -0.789 18.259 19.000 0.080 0.000 0.814 156 A HN 0.468 nan 8.150 nan 0.000 0.446 157 E N -1.143 119.081 120.200 0.040 0.000 2.204 157 E HA -0.135 4.217 4.350 0.003 0.000 0.194 157 E C 1.281 177.884 176.600 0.005 0.000 0.989 157 E CA 0.995 57.403 56.400 0.014 0.000 0.824 157 E CB -0.259 29.439 29.700 -0.004 0.000 0.756 157 E HN 0.651 nan 8.360 nan 0.000 0.477 158 C N 0.278 119.579 119.300 0.002 0.000 2.673 158 C HA 0.303 4.765 4.460 0.003 0.000 0.274 158 C C 1.499 176.509 174.990 0.033 0.000 1.276 158 C CA 0.275 59.290 59.018 -0.005 0.000 1.701 158 C CB -0.853 26.851 27.740 -0.060 0.000 1.836 158 C HN 0.661 nan 8.230 nan 0.000 0.596 159 G N 2.006 110.836 108.800 0.049 0.000 2.132 159 G HA2 -0.218 3.744 3.960 0.003 0.000 0.234 159 G HA3 -0.218 3.744 3.960 0.003 0.000 0.234 159 G C -0.266 174.681 174.900 0.078 0.000 0.989 159 G CA 0.236 45.369 45.100 0.055 0.000 0.676 159 G HN 0.512 nan 8.290 nan 0.000 0.522 160 N N 0.640 119.414 118.700 0.122 0.000 2.483 160 N HA 0.403 5.145 4.740 0.003 0.000 0.267 160 N C -0.733 174.848 175.510 0.117 0.000 0.998 160 N CA -0.517 52.617 53.050 0.139 0.000 0.918 160 N CB 1.273 39.899 38.487 0.233 0.000 1.215 160 N HN 0.054 nan 8.380 nan 0.000 0.500 161 D N 2.635 123.074 120.400 0.064 0.000 2.525 161 D HA 0.134 4.776 4.640 0.003 0.000 0.229 161 D C -0.220 176.083 176.300 0.006 0.000 1.202 161 D CA 0.145 54.169 54.000 0.039 0.000 0.828 161 D CB 0.601 41.424 40.800 0.039 0.000 1.008 161 D HN 0.435 nan 8.370 nan 0.000 0.493 162 K N 0.774 121.160 120.400 -0.024 0.000 3.109 162 K HA 0.260 4.582 4.320 0.003 0.000 0.214 162 K C -0.420 176.105 176.600 -0.125 0.000 1.196 162 K CA -0.223 56.038 56.287 -0.044 0.000 1.115 162 K CB 1.655 34.147 32.500 -0.014 0.000 1.103 162 K HN -0.146 nan 8.250 nan 0.000 0.467 163 V N 2.170 121.990 119.914 -0.157 0.000 2.427 163 V HA 0.403 4.525 4.120 0.003 0.000 0.286 163 V C 0.038 176.032 176.094 -0.167 0.000 1.034 163 V CA -0.745 61.400 62.300 -0.259 0.000 0.893 163 V CB 1.406 33.028 31.823 -0.334 0.000 0.982 163 V HN 0.300 nan 8.190 nan 0.000 0.452 164 I N 5.495 125.950 120.570 -0.191 0.000 2.441 164 I HA 0.466 4.638 4.170 0.003 0.000 0.295 164 I C -0.502 175.509 176.117 -0.178 0.000 0.994 164 I CA -0.435 60.769 61.300 -0.161 0.000 1.144 164 I CB 1.760 39.641 38.000 -0.199 0.000 1.314 164 I HN 0.356 nan 8.210 nan 0.000 0.445 165 L N 5.484 126.634 121.223 -0.123 0.000 2.322 165 L HA 0.523 4.865 4.340 0.003 0.000 0.279 165 L C -0.676 176.133 176.870 -0.101 0.000 1.036 165 L CA -0.556 54.218 54.840 -0.110 0.000 0.807 165 L CB 1.869 43.889 42.059 -0.066 0.000 1.226 165 L HN 0.610 nan 8.230 nan 0.000 0.433 166 C N 2.771 121.995 119.300 -0.128 0.000 2.346 166 C HA 0.405 4.867 4.460 0.003 0.000 0.326 166 C C 0.029 174.968 174.990 -0.085 0.000 1.224 166 C CA -0.687 58.261 59.018 -0.116 0.000 1.408 166 C CB 0.850 28.441 27.740 -0.248 0.000 2.089 166 C HN 0.849 nan 8.230 nan 0.000 0.456 167 E N 3.595 123.807 120.200 0.021 0.000 2.324 167 E HA 0.350 4.702 4.350 0.003 0.000 0.271 167 E C 0.532 177.205 176.600 0.122 0.000 1.028 167 E CA 0.351 56.744 56.400 -0.011 0.000 0.890 167 E CB 0.439 30.054 29.700 -0.142 0.000 1.004 167 E HN 0.719 nan 8.360 nan 0.000 0.431 168 R N 3.081 123.594 120.500 0.021 0.000 2.615 168 R HA 0.484 4.826 4.340 0.003 0.000 0.448 168 R C 0.148 176.484 176.300 0.059 0.000 1.009 168 R CA -0.199 55.939 56.100 0.062 0.000 1.111 168 R CB 0.076 30.350 30.300 -0.043 0.000 1.461 168 R HN 0.664 nan 8.270 nan 0.000 0.587 169 G N -0.090 108.738 108.800 0.045 0.000 2.699 169 G HA2 -0.045 3.917 3.960 0.003 0.000 0.686 169 G HA3 -0.045 3.917 3.960 0.003 0.000 0.686 169 G C -0.868 174.024 174.900 -0.014 0.000 1.301 169 G CA -0.429 44.689 45.100 0.031 0.000 0.816 169 G HN 0.244 nan 8.290 nan 0.000 0.595 170 S N -0.907 114.793 115.700 -0.000 0.000 2.542 170 S HA 0.587 5.059 4.470 0.003 0.000 0.293 170 S C 0.388 175.029 174.600 0.070 0.000 1.089 170 S CA -0.326 57.879 58.200 0.009 0.000 0.961 170 S CB 1.762 64.950 63.200 -0.020 0.000 1.062 170 S HN 1.191 nan 8.310 nan 0.000 0.483 171 C N 3.043 122.402 119.300 0.098 0.000 2.465 171 C HA 0.071 4.533 4.460 0.003 0.000 0.402 171 C C 0.718 175.803 174.990 0.159 0.000 1.448 171 C CA 0.486 59.583 59.018 0.130 0.000 1.589 171 C CB -1.699 26.120 27.740 0.130 0.000 2.535 171 C HN 0.913 nan 8.230 nan 0.000 0.600 172 H N 1.463 120.551 119.070 0.031 0.000 2.716 172 H HA 0.493 5.051 4.556 0.003 0.000 0.260 172 H C 0.515 175.838 175.328 -0.009 0.000 1.280 172 H CA 1.155 57.208 56.048 0.008 0.000 1.506 172 H CB -0.054 29.718 29.762 0.017 0.000 1.514 172 H HN 1.087 nan 8.280 nan 0.000 0.502 173 G N 2.121 110.781 108.800 -0.233 0.000 2.552 173 G HA2 -0.323 3.639 3.960 0.003 0.000 0.265 173 G HA3 -0.323 3.639 3.960 0.003 0.000 0.265 173 G C -0.907 173.900 174.900 -0.155 0.000 1.234 173 G CA 0.108 45.023 45.100 -0.308 0.000 0.944 173 G HN 0.447 nan 8.290 nan 0.000 0.568 174 Y N 2.245 122.527 120.300 -0.031 0.000 2.304 174 Y HA 0.417 4.969 4.550 0.003 0.000 0.328 174 Y C 1.337 177.249 175.900 0.021 0.000 1.123 174 Y CA -0.196 57.905 58.100 0.001 0.000 1.218 174 Y CB 0.836 39.293 38.460 -0.004 0.000 1.207 174 Y HN 0.634 nan 8.280 nan 0.000 0.495 175 D N 0.629 121.162 120.400 0.222 0.000 2.882 175 D HA -0.277 4.365 4.640 0.003 0.000 0.229 175 D C -0.555 175.822 176.300 0.129 0.000 1.167 175 D CA 0.913 55.000 54.000 0.145 0.000 0.759 175 D CB -1.017 39.850 40.800 0.112 0.000 1.088 175 D HN 0.574 nan 8.370 nan 0.000 0.425 176 N N -0.526 118.257 118.700 0.139 0.000 2.329 176 N HA 0.668 5.410 4.740 0.003 0.000 0.282 176 N C -1.410 174.197 175.510 0.162 0.000 1.198 176 N CA -0.603 52.532 53.050 0.142 0.000 0.790 176 N CB 1.625 40.206 38.487 0.157 0.000 1.579 176 N HN -0.004 nan 8.380 nan 0.000 0.475 177 L N 1.055 122.364 121.223 0.143 0.000 2.354 177 L HA 0.737 5.079 4.340 0.003 0.000 0.269 177 L C -0.749 176.170 176.870 0.082 0.000 1.005 177 L CA -1.218 53.696 54.840 0.123 0.000 0.819 177 L CB 2.049 44.169 42.059 0.101 0.000 1.311 177 L HN 0.301 nan 8.230 nan 0.000 0.423 178 V N 2.518 122.449 119.914 0.029 0.000 2.823 178 V HA 0.566 4.688 4.120 0.003 0.000 0.312 178 V C -0.832 175.244 176.094 -0.030 0.000 1.072 178 V CA -0.505 61.759 62.300 -0.060 0.000 0.937 178 V CB 2.634 34.293 31.823 -0.274 0.000 1.013 178 V HN 0.402 nan 8.190 nan 0.000 0.430 179 V N 4.733 124.639 119.914 -0.013 0.000 2.350 179 V HA 0.362 4.483 4.120 0.003 0.000 0.276 179 V C -0.255 175.784 176.094 -0.092 0.000 1.028 179 V CA -0.527 61.750 62.300 -0.038 0.000 0.860 179 V CB 1.369 33.225 31.823 0.056 0.000 0.990 179 V HN 0.924 nan 8.190 nan 0.000 0.453 180 D N 5.516 125.826 120.400 -0.149 0.000 2.374 180 D HA 0.162 4.804 4.640 0.003 0.000 0.240 180 D C 1.071 177.274 176.300 -0.163 0.000 1.229 180 D CA -0.300 53.618 54.000 -0.136 0.000 0.895 180 D CB 1.088 41.808 40.800 -0.133 0.000 1.046 180 D HN 0.319 nan 8.370 nan 0.000 0.498 181 M N 3.346 122.917 119.600 -0.049 0.000 2.358 181 M HA -0.105 4.377 4.480 0.003 0.000 0.264 181 M C 1.702 178.062 176.300 0.101 0.000 1.064 181 M CA 0.742 56.091 55.300 0.081 0.000 1.093 181 M CB -0.418 32.234 32.600 0.087 0.000 1.401 181 M HN 0.524 nan 8.290 nan 0.000 0.440 182 L N -0.887 120.341 121.223 0.009 0.000 2.275 182 L HA -0.077 4.264 4.340 0.003 0.000 0.215 182 L C 2.520 179.377 176.870 -0.023 0.000 1.119 182 L CA 0.871 55.717 54.840 0.009 0.000 0.790 182 L CB -1.172 40.882 42.059 -0.010 0.000 0.919 182 L HN 0.351 nan 8.230 nan 0.000 0.443 183 G N -0.183 108.539 108.800 -0.130 0.000 2.448 183 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 183 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 183 G C 1.299 176.070 174.900 -0.215 0.000 1.127 183 G CA 0.281 45.252 45.100 -0.216 0.000 0.766 183 G HN 0.172 nan 8.290 nan 0.000 0.552 184 F N 1.639 121.533 119.950 -0.094 0.000 2.069 184 F HA -0.006 4.523 4.527 0.003 0.000 0.298 184 F C 2.902 178.683 175.800 -0.031 0.000 1.113 184 F CA 1.234 59.185 58.000 -0.081 0.000 1.214 184 F CB -0.872 38.063 39.000 -0.108 0.000 0.978 184 F HN 0.171 nan 8.300 nan 0.000 0.474 185 G N -0.078 108.824 108.800 0.171 0.000 2.421 185 G HA2 -0.202 3.760 3.960 0.003 0.000 0.216 185 G HA3 -0.202 3.760 3.960 0.003 0.000 0.216 185 G C 1.839 176.783 174.900 0.072 0.000 1.171 185 G CA 1.241 46.410 45.100 0.115 0.000 0.775 185 G HN 0.253 nan 8.290 nan 0.000 0.543 186 V N 1.106 121.041 119.914 0.034 0.000 2.324 186 V HA -0.288 3.834 4.120 0.003 0.000 0.250 186 V C 2.912 179.010 176.094 0.007 0.000 1.060 186 V CA 2.328 64.632 62.300 0.008 0.000 1.042 186 V CB -0.433 31.378 31.823 -0.020 0.000 0.650 186 V HN 0.395 nan 8.190 nan 0.000 0.450 187 M N -1.019 118.582 119.600 0.002 0.000 2.200 187 M HA -0.137 4.344 4.480 0.003 0.000 0.265 187 M C 2.261 178.586 176.300 0.041 0.000 1.066 187 M CA 1.607 56.909 55.300 0.003 0.000 1.127 187 M CB -0.415 32.171 32.600 -0.023 0.000 1.379 187 M HN 0.224 nan 8.290 nan 0.000 0.420 188 K N 0.165 120.614 120.400 0.082 0.000 2.057 188 K HA -0.229 4.092 4.320 0.003 0.000 0.207 188 K C 2.072 178.709 176.600 0.062 0.000 1.049 188 K CA 1.515 57.872 56.287 0.117 0.000 0.931 188 K CB -0.204 32.416 32.500 0.200 0.000 0.714 188 K HN 0.364 nan 8.250 nan 0.000 0.440 189 Q N 0.445 120.270 119.800 0.042 0.000 1.990 189 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 189 Q C 2.082 178.086 176.000 0.007 0.000 0.980 189 Q CA 1.554 57.365 55.803 0.013 0.000 0.832 189 Q CB -0.146 28.601 28.738 0.016 0.000 0.897 189 Q HN 0.334 nan 8.270 nan 0.000 0.427 190 A N 0.416 123.241 122.820 0.009 0.000 2.019 190 A HA -0.151 4.171 4.320 0.003 0.000 0.219 190 A C 2.034 179.623 177.584 0.007 0.000 1.164 190 A CA 1.763 53.803 52.037 0.005 0.000 0.644 190 A CB -0.522 18.479 19.000 0.001 0.000 0.805 190 A HN 0.539 nan 8.150 nan 0.000 0.449 191 S N -1.511 114.196 115.700 0.012 0.000 2.577 191 S HA 0.114 4.586 4.470 0.003 0.000 0.219 191 S C 0.608 175.215 174.600 0.010 0.000 0.962 191 S CA 0.482 58.691 58.200 0.014 0.000 0.921 191 S CB -0.523 62.687 63.200 0.017 0.000 0.789 191 S HN 0.557 nan 8.310 nan 0.000 0.497 192 N N 1.342 120.042 118.700 -0.000 0.000 2.727 192 N HA -0.169 4.573 4.740 0.003 0.000 0.249 192 N C 0.694 176.189 175.510 -0.024 0.000 1.048 192 N CA 1.209 54.247 53.050 -0.019 0.000 0.714 192 N CB -1.630 36.848 38.487 -0.014 0.000 0.959 192 N HN 1.270 nan 8.380 nan 0.000 0.544 193 G N -2.170 106.630 108.800 0.000 0.000 2.132 193 G HA2 -0.262 3.700 3.960 0.003 0.000 0.228 193 G HA3 -0.262 3.700 3.960 0.003 0.000 0.228 193 G C 0.172 175.144 174.900 0.120 0.000 1.000 193 G CA 0.234 45.364 45.100 0.051 0.000 0.693 193 G HN 0.654 nan 8.290 nan 0.000 0.515 194 S N 1.322 117.063 115.700 0.069 0.000 2.568 194 S HA 0.406 4.878 4.470 0.003 0.000 0.282 194 S C -1.782 172.855 174.600 0.061 0.000 1.338 194 S CA -0.321 57.906 58.200 0.045 0.000 1.045 194 S CB 0.924 64.130 63.200 0.009 0.000 0.873 194 S HN 0.290 nan 8.310 nan 0.000 0.516 195 P HA 0.207 nan 4.420 nan 0.000 0.271 195 P C -0.899 176.412 177.300 0.017 0.000 1.216 195 P CA -0.097 63.018 63.100 0.024 0.000 0.771 195 P CB 0.241 31.947 31.700 0.010 0.000 0.864 196 I N 4.712 125.309 120.570 0.046 0.000 2.378 196 I HA 0.422 4.594 4.170 0.003 0.000 0.291 196 I C 0.635 176.819 176.117 0.112 0.000 0.992 196 I CA -0.991 60.361 61.300 0.086 0.000 1.154 196 I CB 0.886 38.993 38.000 0.178 0.000 1.315 196 I HN 0.354 nan 8.210 nan 0.000 0.448 197 I N 2.675 123.308 120.570 0.105 0.000 2.982 197 I HA 0.658 4.829 4.170 0.003 0.000 0.312 197 I C -1.559 174.751 176.117 0.322 0.000 1.041 197 I CA -0.710 60.696 61.300 0.176 0.000 1.053 197 I CB 2.740 40.780 38.000 0.067 0.000 1.248 197 I HN 0.324 nan 8.210 nan 0.000 0.471 198 F N 3.524 123.581 119.950 0.178 0.000 2.496 198 F HA 0.391 4.920 4.527 0.003 0.000 0.341 198 F C -0.705 175.217 175.800 0.203 0.000 1.134 198 F CA -1.587 56.547 58.000 0.223 0.000 0.968 198 F CB 0.918 40.069 39.000 0.251 0.000 1.205 198 F HN 0.568 nan 8.300 nan 0.000 0.436 199 D N 5.704 126.228 120.400 0.208 0.000 2.416 199 D HA 0.143 4.785 4.640 0.003 0.000 0.240 199 D C 0.944 177.118 176.300 -0.210 0.000 1.250 199 D CA 0.166 54.195 54.000 0.049 0.000 0.967 199 D CB 0.821 41.540 40.800 -0.135 0.000 1.059 199 D HN 0.353 nan 8.370 nan 0.000 0.512 200 V N 3.249 122.888 119.914 -0.459 0.000 2.427 200 V HA -0.190 3.932 4.120 0.003 0.000 0.248 200 V C 2.425 178.368 176.094 -0.252 0.000 1.051 200 V CA 1.700 63.630 62.300 -0.616 0.000 1.048 200 V CB -0.696 30.814 31.823 -0.521 0.000 0.666 200 V HN 0.525 nan 8.190 nan 0.000 0.456 201 T N -0.540 113.909 114.554 -0.175 0.000 2.674 201 T HA -0.225 4.127 4.350 0.003 0.000 0.265 201 T C 1.752 176.314 174.700 -0.230 0.000 1.039 201 T CA 2.167 64.136 62.100 -0.219 0.000 1.150 201 T CB -0.370 68.330 68.868 -0.280 0.000 0.864 201 T HN 0.645 nan 8.240 nan 0.000 0.427 202 H N 0.292 119.371 119.070 0.015 0.000 2.502 202 H HA 0.177 4.735 4.556 0.003 0.000 0.283 202 H C 2.461 177.794 175.328 0.008 0.000 1.015 202 H CA 0.735 56.784 56.048 0.002 0.000 1.298 202 H CB 0.069 29.813 29.762 -0.031 0.000 1.411 202 H HN 0.185 nan 8.280 nan 0.000 0.556 203 S N 0.239 115.996 115.700 0.095 0.000 2.474 203 S HA -0.030 4.442 4.470 0.003 0.000 0.235 203 S C 1.538 176.190 174.600 0.086 0.000 0.997 203 S CA 0.656 58.925 58.200 0.115 0.000 0.949 203 S CB 0.032 63.345 63.200 0.187 0.000 0.766 203 S HN 0.361 nan 8.310 nan 0.000 0.517 204 L N 0.989 122.238 121.223 0.043 0.000 2.629 204 L HA 0.214 4.556 4.340 0.003 0.000 0.230 204 L C 1.133 178.030 176.870 0.046 0.000 1.151 204 L CA -0.065 54.794 54.840 0.032 0.000 0.924 204 L CB -0.200 41.851 42.059 -0.012 0.000 1.137 204 L HN 0.322 nan 8.230 nan 0.000 0.457 218 R N 2.412 122.888 120.500 -0.039 0.000 2.148 218 R HA 0.077 4.419 4.340 0.003 0.000 0.227 218 R C 1.106 177.362 176.300 -0.074 0.000 1.103 218 R CA 1.433 57.492 56.100 -0.069 0.000 0.983 218 R CB -0.217 30.039 30.300 -0.072 0.000 0.874 218 R HN 0.268 nan 8.270 nan 0.000 0.451 219 E N 1.522 121.694 120.200 -0.046 0.000 2.130 219 E HA -0.226 4.126 4.350 0.003 0.000 0.196 219 E C 1.682 178.264 176.600 -0.031 0.000 0.998 219 E CA 1.549 57.928 56.400 -0.036 0.000 0.806 219 E CB -0.082 29.608 29.700 -0.017 0.000 0.738 219 E HN 0.607 nan 8.360 nan 0.000 0.459 220 Q N -0.120 119.666 119.800 -0.024 0.000 2.444 220 Q HA 0.005 4.347 4.340 0.003 0.000 0.206 220 Q C 1.718 177.708 176.000 -0.017 0.000 0.948 220 Q CA 0.401 56.200 55.803 -0.007 0.000 0.946 220 Q CB 0.239 28.982 28.738 0.008 0.000 1.027 220 Q HN 0.148 nan 8.270 nan 0.000 0.513 221 T N 0.125 114.637 114.554 -0.070 0.000 2.699 221 T HA -0.171 4.181 4.350 0.003 0.000 0.268 221 T C 1.920 176.599 174.700 -0.034 0.000 1.036 221 T CA 1.477 63.503 62.100 -0.124 0.000 1.147 221 T CB -0.142 68.559 68.868 -0.278 0.000 0.862 221 T HN 0.126 nan 8.240 nan 0.000 0.446 222 V N 2.381 122.301 119.914 0.009 0.000 2.270 222 V HA -0.194 3.928 4.120 0.003 0.000 0.245 222 V C 2.702 178.881 176.094 0.142 0.000 1.043 222 V CA 2.092 64.493 62.300 0.168 0.000 1.014 222 V CB -0.819 31.098 31.823 0.157 0.000 0.645 222 V HN 0.700 nan 8.190 nan 0.000 0.447 223 E N 0.440 120.691 120.200 0.084 0.000 2.110 223 E HA -0.263 4.089 4.350 0.003 0.000 0.193 223 E C 2.210 178.871 176.600 0.100 0.000 0.988 223 E CA 1.643 58.089 56.400 0.077 0.000 0.804 223 E CB -0.433 29.300 29.700 0.056 0.000 0.745 223 E HN 0.473 nan 8.360 nan 0.000 0.458 224 L N 1.289 122.578 121.223 0.110 0.000 2.131 224 L HA 0.083 4.425 4.340 0.003 0.000 0.206 224 L C 2.459 179.483 176.870 0.257 0.000 1.087 224 L CA 1.732 56.679 54.840 0.177 0.000 0.767 224 L CB -0.512 41.637 42.059 0.151 0.000 0.917 224 L HN 0.199 nan 8.230 nan 0.000 0.441 225 A N -0.451 122.469 122.820 0.167 0.000 1.908 225 A HA -0.249 4.073 4.320 0.003 0.000 0.218 225 A C 2.326 179.985 177.584 0.125 0.000 1.181 225 A CA 2.032 54.171 52.037 0.169 0.000 0.627 225 A CB -0.473 18.691 19.000 0.274 0.000 0.818 225 A HN 0.482 nan 8.150 nan 0.000 0.445 226 K N -0.348 120.106 120.400 0.089 0.000 2.026 226 K HA -0.029 4.293 4.320 0.003 0.000 0.208 226 K C 2.367 178.984 176.600 0.029 0.000 1.048 226 K CA 1.115 57.413 56.287 0.019 0.000 0.929 226 K CB -0.358 32.156 32.500 0.024 0.000 0.713 226 K HN 0.432 nan 8.250 nan 0.000 0.439 227 A N 1.251 124.120 122.820 0.081 0.000 1.865 227 A HA -0.140 4.182 4.320 0.003 0.000 0.217 227 A C 2.440 180.037 177.584 0.021 0.000 1.191 227 A CA 2.129 54.205 52.037 0.066 0.000 0.623 227 A CB -1.411 17.651 19.000 0.103 0.000 0.826 227 A HN 0.444 nan 8.150 nan 0.000 0.444 228 G N -0.461 108.395 108.800 0.094 0.000 2.421 228 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 228 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 228 G C 1.570 176.286 174.900 -0.306 0.000 1.171 228 G CA 0.968 45.952 45.100 -0.193 0.000 0.775 228 G HN 0.417 nan 8.290 nan 0.000 0.543 229 L N 0.741 121.888 121.223 -0.127 0.000 2.127 229 L HA -0.110 4.232 4.340 0.003 0.000 0.211 229 L C 3.314 180.078 176.870 -0.177 0.000 1.089 229 L CA 0.906 55.626 54.840 -0.200 0.000 0.757 229 L CB -0.263 41.655 42.059 -0.235 0.000 0.899 229 L HN 0.331 nan 8.230 nan 0.000 0.434 230 A N -0.505 122.243 122.820 -0.120 0.000 2.125 230 A HA -0.181 4.141 4.320 0.003 0.000 0.219 230 A C 2.235 179.782 177.584 -0.061 0.000 1.156 230 A CA 1.834 53.836 52.037 -0.060 0.000 0.671 230 A CB -0.732 18.259 19.000 -0.016 0.000 0.794 230 A HN 0.542 nan 8.150 nan 0.000 0.459 231 T N -3.743 110.720 114.554 -0.152 0.000 3.100 231 T HA 0.395 4.747 4.350 0.003 0.000 0.253 231 T C 1.004 175.628 174.700 -0.127 0.000 1.118 231 T CA 0.856 62.876 62.100 -0.134 0.000 1.058 231 T CB -0.384 68.374 68.868 -0.184 0.000 0.953 231 T HN 1.837 nan 8.240 nan 0.000 0.515 232 G N 1.842 110.548 108.800 -0.156 0.000 2.940 232 G HA2 -0.012 3.950 3.960 0.003 0.000 0.273 232 G HA3 -0.012 3.950 3.960 0.003 0.000 0.273 232 G C -0.455 174.339 174.900 -0.176 0.000 1.030 232 G CA -0.243 44.783 45.100 -0.123 0.000 1.066 232 G HN 1.218 nan 8.290 nan 0.000 0.466 233 I N -1.200 119.263 120.570 -0.178 0.000 3.074 233 I HA 0.891 5.063 4.170 0.003 0.000 0.310 233 I C 0.948 177.047 176.117 -0.030 0.000 1.153 233 I CA -1.080 60.129 61.300 -0.152 0.000 0.993 233 I CB 1.690 39.512 38.000 -0.296 0.000 1.237 233 I HN 0.541 nan 8.210 nan 0.000 0.443 234 A N 2.403 125.237 122.820 0.023 0.000 2.067 234 A HA 0.653 4.975 4.320 0.003 0.000 0.217 234 A C 1.009 178.727 177.584 0.225 0.000 1.156 234 A CA 1.034 53.123 52.037 0.086 0.000 0.683 234 A CB -0.651 18.387 19.000 0.063 0.000 0.808 234 A HN 1.260 nan 8.150 nan 0.000 0.455 235 G N -2.120 106.843 108.800 0.273 0.000 2.495 235 G HA2 0.494 4.456 3.960 0.003 0.000 0.294 235 G HA3 0.494 4.456 3.960 0.003 0.000 0.294 235 G C -1.603 173.547 174.900 0.416 0.000 1.397 235 G CA -0.748 44.633 45.100 0.469 0.000 0.790 235 G HN 0.204 nan 8.290 nan 0.000 0.486 236 L N -0.094 121.446 121.223 0.528 0.000 2.354 236 L HA 0.704 5.045 4.340 0.003 0.000 0.269 236 L C -1.306 175.853 176.870 0.482 0.000 1.005 236 L CA -0.869 54.210 54.840 0.397 0.000 0.819 236 L CB 2.535 44.756 42.059 0.269 0.000 1.311 236 L HN 0.562 nan 8.230 nan 0.000 0.423 237 F N 4.058 124.122 119.950 0.190 0.000 2.477 237 F HA 0.657 5.185 4.527 0.003 0.000 0.335 237 F C -0.951 174.891 175.800 0.070 0.000 1.130 237 F CA -0.602 57.489 58.000 0.153 0.000 0.948 237 F CB 1.059 40.110 39.000 0.085 0.000 1.154 237 F HN 0.126 nan 8.300 nan 0.000 0.439 238 I N 5.033 125.561 120.570 -0.071 0.000 2.656 238 I HA 0.321 4.493 4.170 0.003 0.000 0.292 238 I C -0.937 175.103 176.117 -0.128 0.000 1.144 238 I CA -0.689 60.608 61.300 -0.005 0.000 1.038 238 I CB 2.229 40.314 38.000 0.143 0.000 1.244 238 I HN 0.633 nan 8.210 nan 0.000 0.420 239 E N 3.188 123.344 120.200 -0.074 0.000 2.212 239 E HA 0.832 5.184 4.350 0.003 0.000 0.268 239 E C -0.861 175.762 176.600 0.038 0.000 0.902 239 E CA -0.701 55.678 56.400 -0.035 0.000 0.779 239 E CB 2.991 32.669 29.700 -0.037 0.000 1.172 239 E HN 0.726 nan 8.360 nan 0.000 0.409 240 A N 2.440 125.339 122.820 0.132 0.000 2.532 240 A HA 0.706 5.028 4.320 0.003 0.000 0.290 240 A C -1.519 176.181 177.584 0.193 0.000 1.143 240 A CA -0.496 51.618 52.037 0.128 0.000 0.728 240 A CB 1.918 20.984 19.000 0.109 0.000 1.317 240 A HN 0.656 nan 8.150 nan 0.000 0.414 241 H N -0.547 118.542 119.070 0.032 0.000 3.094 241 H HA 0.287 4.845 4.556 0.003 0.000 0.346 241 H C -2.624 172.701 175.328 -0.006 0.000 1.238 241 H CA -0.974 55.093 56.048 0.033 0.000 1.209 241 H CB 2.411 32.190 29.762 0.027 0.000 1.911 241 H HN 0.272 nan 8.280 nan 0.000 0.540 242 P HA -0.135 nan 4.420 nan 0.000 0.217 242 P C 0.033 177.417 177.300 0.142 0.000 1.148 242 P CA 1.412 64.536 63.100 0.040 0.000 0.828 242 P CB 0.338 32.015 31.700 -0.038 0.000 0.783 243 N N -2.546 116.359 118.700 0.342 0.000 2.707 243 N HA 0.168 4.910 4.740 0.003 0.000 0.249 243 N C -2.267 173.234 175.510 -0.016 0.000 1.299 243 N CA -2.215 50.908 53.050 0.121 0.000 0.769 243 N CB 0.294 38.822 38.487 0.068 0.000 1.236 243 N HN -0.241 nan 8.380 nan 0.000 0.524 244 P HA -0.156 nan 4.420 nan 0.000 0.218 244 P C 0.619 177.817 177.300 -0.170 0.000 1.154 244 P CA 1.239 64.269 63.100 -0.117 0.000 0.872 244 P CB 0.400 32.074 31.700 -0.044 0.000 0.790 245 D N -1.041 119.295 120.400 -0.108 0.000 2.228 245 D HA -0.177 4.465 4.640 0.003 0.000 0.203 245 D C 1.687 177.916 176.300 -0.118 0.000 0.988 245 D CA 1.219 55.165 54.000 -0.089 0.000 0.864 245 D CB -0.294 40.474 40.800 -0.054 0.000 0.928 245 D HN 0.297 nan 8.370 nan 0.000 0.469 246 K N -0.009 120.286 120.400 -0.175 0.000 2.358 246 K HA 0.269 4.591 4.320 0.003 0.000 0.197 246 K C 0.169 176.591 176.600 -0.295 0.000 1.025 246 K CA -0.160 56.025 56.287 -0.170 0.000 1.104 246 K CB 0.459 32.903 32.500 -0.093 0.000 0.855 246 K HN -0.068 nan 8.250 nan 0.000 0.531 247 A N 1.365 123.880 122.820 -0.508 0.000 2.561 247 A HA 0.015 4.337 4.320 0.003 0.000 0.234 247 A C 0.419 177.914 177.584 -0.148 0.000 1.055 247 A CA 0.049 51.798 52.037 -0.480 0.000 0.756 247 A CB 0.216 19.011 19.000 -0.343 0.000 0.986 247 A HN 0.488 nan 8.150 nan 0.000 0.505 248 R N 0.168 120.645 120.500 -0.039 0.000 2.323 248 R HA 0.098 4.440 4.340 0.003 0.000 0.198 248 R C 0.081 176.440 176.300 0.098 0.000 0.988 248 R CA 0.682 56.788 56.100 0.011 0.000 1.041 248 R CB -0.215 30.052 30.300 -0.056 0.000 0.926 248 R HN 0.646 nan 8.270 nan 0.000 0.476 249 C N -0.472 118.881 119.300 0.089 0.000 3.090 249 C HA 0.155 4.617 4.460 0.003 0.000 0.347 249 C C -0.755 174.282 174.990 0.078 0.000 1.147 249 C CA -0.718 58.358 59.018 0.096 0.000 1.305 249 C CB 1.415 29.232 27.740 0.129 0.000 1.692 249 C HN 0.724 nan 8.230 nan 0.000 0.506 250 D N 2.139 122.582 120.400 0.071 0.000 2.911 250 D HA -0.138 4.503 4.640 0.003 0.000 0.227 250 D C 1.355 177.669 176.300 0.023 0.000 1.164 250 D CA 1.646 55.689 54.000 0.072 0.000 0.782 250 D CB -0.782 40.103 40.800 0.141 0.000 1.094 250 D HN 1.074 nan 8.370 nan 0.000 0.425 251 G N -0.039 108.756 108.800 -0.007 0.000 2.469 251 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 251 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 251 G C -0.609 174.268 174.900 -0.038 0.000 1.136 251 G CA 0.901 45.970 45.100 -0.052 0.000 0.759 251 G HN 0.439 nan 8.290 nan 0.000 0.562 252 P HA 0.062 nan 4.420 nan 0.000 0.226 252 P C 1.592 178.878 177.300 -0.024 0.000 1.153 252 P CA 1.119 64.208 63.100 -0.017 0.000 0.777 252 P CB 0.305 32.005 31.700 -0.001 0.000 0.794 253 S N -1.461 114.221 115.700 -0.030 0.000 2.511 253 S HA 0.293 4.765 4.470 0.003 0.000 0.214 253 S C 1.030 175.581 174.600 -0.083 0.000 0.997 253 S CA -0.271 57.895 58.200 -0.057 0.000 0.908 253 S CB -0.142 63.017 63.200 -0.069 0.000 0.803 253 S HN 0.114 nan 8.310 nan 0.000 0.504 254 A N 2.095 124.878 122.820 -0.062 0.000 2.520 254 A HA 0.430 4.752 4.320 0.003 0.000 0.245 254 A C -0.003 177.544 177.584 -0.063 0.000 1.072 254 A CA -0.285 51.723 52.037 -0.049 0.000 0.761 254 A CB -0.141 18.863 19.000 0.007 0.000 1.004 254 A HN 0.394 nan 8.150 nan 0.000 0.499 255 L N 4.823 125.991 121.223 -0.092 0.000 2.453 255 L HA 0.339 4.681 4.340 0.003 0.000 0.272 255 L C -2.105 174.726 176.870 -0.065 0.000 1.182 255 L CA -1.243 53.519 54.840 -0.131 0.000 0.858 255 L CB 0.354 42.279 42.059 -0.224 0.000 1.120 255 L HN 0.396 nan 8.230 nan 0.000 0.474 256 P HA -0.011 nan 4.420 nan 0.000 0.266 256 P C 0.407 177.674 177.300 -0.054 0.000 1.215 256 P CA -0.143 62.935 63.100 -0.037 0.000 0.763 256 P CB 0.680 32.355 31.700 -0.041 0.000 0.806 257 L N 4.691 125.884 121.223 -0.050 0.000 2.127 257 L HA -0.203 4.139 4.340 0.003 0.000 0.211 257 L C 1.780 178.582 176.870 -0.113 0.000 1.089 257 L CA 2.016 56.800 54.840 -0.093 0.000 0.757 257 L CB -0.975 41.015 42.059 -0.114 0.000 0.899 257 L HN 0.413 nan 8.230 nan 0.000 0.434 258 D N -1.445 118.884 120.400 -0.118 0.000 2.264 258 D HA -0.212 4.430 4.640 0.003 0.000 0.208 258 D C 1.160 177.455 176.300 -0.009 0.000 0.966 258 D CA 0.811 54.752 54.000 -0.099 0.000 0.864 258 D CB -0.208 40.537 40.800 -0.092 0.000 0.933 258 D HN 0.322 nan 8.370 nan 0.000 0.499 259 K N 0.142 120.535 120.400 -0.012 0.000 2.417 259 K HA 0.094 4.416 4.320 0.003 0.000 0.196 259 K C 1.830 178.465 176.600 0.058 0.000 1.023 259 K CA -0.270 56.026 56.287 0.015 0.000 1.122 259 K CB 0.150 32.640 32.500 -0.017 0.000 0.850 259 K HN 0.193 nan 8.250 nan 0.000 0.521 260 L N 1.803 123.055 121.223 0.047 0.000 2.017 260 L HA -0.165 4.177 4.340 0.003 0.000 0.208 260 L C 2.343 179.266 176.870 0.088 0.000 1.073 260 L CA 1.911 56.780 54.840 0.049 0.000 0.745 260 L CB -0.239 41.736 42.059 -0.140 0.000 0.894 260 L HN 0.245 nan 8.230 nan 0.000 0.432 261 E N -0.198 120.024 120.200 0.037 0.000 2.031 261 E HA -0.172 4.180 4.350 0.003 0.000 0.193 261 E C -0.600 176.018 176.600 0.029 0.000 0.994 261 E CA 1.588 57.986 56.400 -0.004 0.000 0.800 261 E CB -0.841 28.846 29.700 -0.023 0.000 0.752 261 E HN 0.413 nan 8.360 nan 0.000 0.447 262 P HA -0.171 nan 4.420 nan 0.000 0.218 262 P C 1.378 178.730 177.300 0.086 0.000 1.148 262 P CA 1.035 64.168 63.100 0.054 0.000 0.822 262 P CB -0.249 31.485 31.700 0.057 0.000 0.784 263 F N 1.084 121.023 119.950 -0.018 0.000 2.084 263 F HA -0.095 4.434 4.527 0.003 0.000 0.296 263 F C 2.181 177.981 175.800 -0.000 0.000 1.111 263 F CA 1.327 59.318 58.000 -0.014 0.000 1.224 263 F CB -1.083 37.906 39.000 -0.019 0.000 0.991 263 F HN -0.307 nan 8.300 nan 0.000 0.471 264 L N -0.029 121.080 121.223 -0.189 0.000 2.217 264 L HA -0.095 4.247 4.340 0.003 0.000 0.211 264 L C 2.749 179.533 176.870 -0.143 0.000 1.107 264 L CA 0.889 55.583 54.840 -0.245 0.000 0.783 264 L CB -1.091 40.947 42.059 -0.037 0.000 0.919 264 L HN 0.308 nan 8.230 nan 0.000 0.442 265 A N -0.227 122.537 122.820 -0.093 0.000 1.877 265 A HA -0.235 4.087 4.320 0.003 0.000 0.216 265 A C 2.210 179.746 177.584 -0.081 0.000 1.186 265 A CA 1.386 53.386 52.037 -0.062 0.000 0.620 265 A CB -0.394 18.582 19.000 -0.039 0.000 0.822 265 A HN 0.442 nan 8.150 nan 0.000 0.443 266 Q N -1.227 118.506 119.800 -0.112 0.000 2.084 266 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 266 Q C 2.186 178.077 176.000 -0.181 0.000 0.978 266 Q CA 1.497 57.228 55.803 -0.120 0.000 0.844 266 Q CB -0.321 28.365 28.738 -0.088 0.000 0.898 266 Q HN 0.534 nan 8.270 nan 0.000 0.426 267 M N 0.833 120.243 119.600 -0.317 0.000 2.080 267 M HA -0.177 4.305 4.480 0.003 0.000 0.260 267 M C 2.077 178.271 176.300 -0.177 0.000 1.068 267 M CA 1.593 56.656 55.300 -0.396 0.000 1.109 267 M CB -0.943 31.254 32.600 -0.671 0.000 1.342 267 M HN 0.112 nan 8.290 nan 0.000 0.405 268 K N 0.092 120.504 120.400 0.019 0.000 2.026 268 K HA -0.091 4.231 4.320 0.003 0.000 0.208 268 K C 2.007 178.617 176.600 0.016 0.000 1.048 268 K CA 1.562 57.930 56.287 0.136 0.000 0.929 268 K CB -0.069 32.483 32.500 0.086 0.000 0.713 268 K HN 0.218 nan 8.250 nan 0.000 0.439 269 A N 1.328 124.127 122.820 -0.036 0.000 1.877 269 A HA -0.166 4.156 4.320 0.003 0.000 0.216 269 A C 2.067 179.605 177.584 -0.077 0.000 1.186 269 A CA 1.478 53.484 52.037 -0.052 0.000 0.620 269 A CB -0.718 18.251 19.000 -0.051 0.000 0.822 269 A HN 0.395 nan 8.150 nan 0.000 0.443 270 L N 0.383 121.549 121.223 -0.096 0.000 1.994 270 L HA -0.183 4.159 4.340 0.003 0.000 0.208 270 L C 2.015 178.805 176.870 -0.134 0.000 1.071 270 L CA 2.895 57.665 54.840 -0.116 0.000 0.745 270 L CB -0.850 41.131 42.059 -0.130 0.000 0.892 270 L HN 0.502 nan 8.230 nan 0.000 0.431 271 D N -0.987 119.341 120.400 -0.119 0.000 2.123 271 D HA -0.225 4.417 4.640 0.003 0.000 0.196 271 D C 1.718 177.976 176.300 -0.069 0.000 0.992 271 D CA 1.496 55.450 54.000 -0.076 0.000 0.833 271 D CB -0.053 40.789 40.800 0.070 0.000 0.954 271 D HN 0.420 nan 8.370 nan 0.000 0.455 272 D N -0.487 119.880 120.400 -0.054 0.000 2.123 272 D HA -0.143 4.499 4.640 0.003 0.000 0.196 272 D C 2.017 178.220 176.300 -0.161 0.000 0.992 272 D CA 0.514 54.469 54.000 -0.076 0.000 0.833 272 D CB -0.431 40.337 40.800 -0.054 0.000 0.954 272 D HN 0.233 nan 8.370 nan 0.000 0.455 273 L N 0.688 121.779 121.223 -0.220 0.000 1.994 273 L HA -0.135 4.207 4.340 0.003 0.000 0.208 273 L C 2.061 178.501 176.870 -0.716 0.000 1.071 273 L CA 1.355 55.947 54.840 -0.414 0.000 0.745 273 L CB -0.543 41.297 42.059 -0.365 0.000 0.892 273 L HN -0.023 nan 8.230 nan 0.000 0.431 274 I N 0.019 120.280 120.570 -0.515 0.000 2.194 274 I HA -0.303 3.869 4.170 0.003 0.000 0.246 274 I C 2.337 178.299 176.117 -0.258 0.000 1.093 274 I CA 1.458 62.516 61.300 -0.403 0.000 1.355 274 I CB -1.263 36.646 38.000 -0.152 0.000 1.046 274 I HN 0.367 nan 8.210 nan 0.000 0.413 275 K N 0.605 120.897 120.400 -0.180 0.000 2.365 275 K HA -0.041 4.281 4.320 0.003 0.000 0.199 275 K C 2.026 178.584 176.600 -0.070 0.000 1.045 275 K CA 1.188 57.423 56.287 -0.085 0.000 0.962 275 K CB -0.200 32.269 32.500 -0.052 0.000 0.759 275 K HN 0.453 nan 8.250 nan 0.000 0.469 276 S N -0.134 115.473 115.700 -0.155 0.000 2.527 276 S HA 0.042 4.514 4.470 0.003 0.000 0.222 276 S C 0.587 175.212 174.600 0.042 0.000 0.985 276 S CA -0.324 57.823 58.200 -0.089 0.000 0.921 276 S CB -0.224 62.888 63.200 -0.146 0.000 0.772 276 S HN -0.051 nan 8.310 nan 0.000 0.529 277 F N 3.063 123.020 119.950 0.012 0.000 2.495 277 F HA 0.622 5.151 4.527 0.003 0.000 0.365 277 F C 1.095 176.914 175.800 0.031 0.000 1.090 277 F CA -1.567 56.441 58.000 0.014 0.000 1.235 277 F CB -0.010 38.994 39.000 0.006 0.000 1.119 277 F HN 0.210 nan 8.300 nan 0.000 0.562 278 A N 2.803 125.758 122.820 0.224 0.000 2.466 278 A HA 0.107 4.429 4.320 0.003 0.000 0.238 278 A C -0.253 177.418 177.584 0.144 0.000 1.074 278 A CA -0.312 51.813 52.037 0.147 0.000 0.774 278 A CB -0.316 18.740 19.000 0.093 0.000 1.015 278 A HN 0.807 nan 8.150 nan 0.000 0.498 279 H N 0.512 119.618 119.070 0.060 0.000 2.764 279 H HA 0.408 4.966 4.556 0.003 0.000 0.341 279 H C -0.418 174.921 175.328 0.019 0.000 1.072 279 H CA 0.180 56.255 56.048 0.045 0.000 1.444 279 H CB 0.112 29.902 29.762 0.047 0.000 1.458 279 H HN 0.431 nan 8.280 nan 0.000 0.572 280 I N 4.445 124.716 120.570 -0.499 0.000 2.339 280 I HA 0.091 4.263 4.170 0.003 0.000 0.290 280 I C -0.116 175.686 176.117 -0.525 0.000 0.994 280 I CA -0.734 60.347 61.300 -0.365 0.000 1.191 280 I CB 1.195 39.056 38.000 -0.231 0.000 1.343 280 I HN 0.621 nan 8.210 nan 0.000 0.458 281 D N 8.315 128.574 120.400 -0.236 0.000 2.374 281 D HA 0.343 4.985 4.640 0.003 0.000 0.240 281 D C -0.563 175.697 176.300 -0.067 0.000 1.229 281 D CA 0.071 54.020 54.000 -0.085 0.000 0.895 281 D CB 0.462 41.288 40.800 0.043 0.000 1.046 281 D HN 0.314 nan 8.370 nan 0.000 0.498 282 I N 4.066 124.596 120.570 -0.066 0.000 2.406 282 I HA 0.387 4.559 4.170 0.003 0.000 0.290 282 I C 0.777 176.888 176.117 -0.009 0.000 0.999 282 I CA -0.716 60.559 61.300 -0.041 0.000 1.124 282 I CB 1.515 39.482 38.000 -0.055 0.000 1.289 282 I HN 0.122 nan 8.210 nan 0.000 0.441 283 R N 0.000 120.497 120.500 -0.004 0.000 2.786 283 R HA 0.000 4.342 4.340 0.003 0.000 0.208 283 R CA 0.000 56.103 56.100 0.005 0.000 0.921 283 R CB 0.000 30.304 30.300 0.007 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535