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 1k5d_1_J DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.899 176.000 -0.169 0.000 1.003 8 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 8 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 9 V N 3.738 123.510 119.914 -0.237 0.000 2.775 9 V HA 0.430 4.549 4.120 -0.002 0.000 0.299 9 V C 0.069 175.821 176.094 -0.570 0.000 1.062 9 V CA 0.136 62.200 62.300 -0.393 0.000 1.063 9 V CB 1.616 33.172 31.823 -0.445 0.000 0.994 9 V HN 0.743 nan 8.190 nan 0.000 0.483 10 Q N 2.563 121.964 119.800 -0.666 0.000 2.372 10 Q HA 0.602 4.941 4.340 -0.002 0.000 0.273 10 Q C -1.918 173.722 176.000 -0.600 0.000 1.078 10 Q CA -0.513 54.953 55.803 -0.562 0.000 0.806 10 Q CB 2.714 31.323 28.738 -0.214 0.000 1.332 10 Q HN 0.613 nan 8.270 nan 0.000 0.435 11 F N 1.093 121.007 119.950 -0.060 0.000 2.539 11 F HA 0.353 4.879 4.527 -0.002 0.000 0.318 11 F C -0.088 175.816 175.800 0.174 0.000 1.135 11 F CA -0.964 57.053 58.000 0.028 0.000 0.915 11 F CB 1.546 40.531 39.000 -0.025 0.000 1.176 11 F HN 0.231 nan 8.300 nan 0.000 0.440 12 K N 4.311 124.912 120.400 0.335 0.000 2.310 12 K HA 0.482 4.801 4.320 -0.002 0.000 0.290 12 K C -1.241 175.500 176.600 0.234 0.000 1.077 12 K CA -0.512 55.919 56.287 0.240 0.000 0.922 12 K CB 0.512 33.033 32.500 0.036 0.000 1.057 12 K HN 0.617 nan 8.250 nan 0.000 0.479 13 L N 5.295 126.722 121.223 0.340 0.000 2.322 13 L HA 0.395 4.734 4.340 -0.002 0.000 0.281 13 L C -1.339 175.672 176.870 0.234 0.000 1.014 13 L CA -0.560 54.455 54.840 0.291 0.000 0.815 13 L CB 1.700 43.993 42.059 0.389 0.000 1.247 13 L HN 0.316 nan 8.230 nan 0.000 0.421 14 V N 5.959 125.962 119.914 0.148 0.000 2.383 14 V HA 0.382 4.501 4.120 -0.002 0.000 0.275 14 V C -0.142 176.037 176.094 0.143 0.000 1.036 14 V CA -0.532 61.872 62.300 0.174 0.000 0.889 14 V CB 1.127 33.058 31.823 0.180 0.000 0.985 14 V HN 0.713 nan 8.190 nan 0.000 0.459 15 L N 7.085 128.400 121.223 0.153 0.000 2.272 15 L HA 0.743 5.082 4.340 -0.002 0.000 0.289 15 L C -0.392 176.470 176.870 -0.013 0.000 1.032 15 L CA 0.281 55.159 54.840 0.063 0.000 0.810 15 L CB 1.422 43.548 42.059 0.112 0.000 1.205 15 L HN 0.460 nan 8.230 nan 0.000 0.422 16 V N 4.044 123.885 119.914 -0.122 0.000 3.078 16 V HA 1.032 5.151 4.120 -0.002 0.000 0.311 16 V C 0.064 175.805 176.094 -0.588 0.000 1.138 16 V CA 0.143 62.233 62.300 -0.350 0.000 1.007 16 V CB 2.023 33.707 31.823 -0.231 0.000 1.045 16 V HN 1.054 nan 8.190 nan 0.000 0.432 17 G N 2.039 110.144 108.800 -1.158 0.000 2.350 17 G HA2 0.289 4.247 3.960 -0.002 0.000 0.304 17 G HA3 0.289 4.247 3.960 -0.002 0.000 0.304 17 G C -1.809 172.842 174.900 -0.414 0.000 1.421 17 G CA -0.874 43.690 45.100 -0.892 0.000 0.934 17 G HN 0.592 nan 8.290 nan 0.000 0.632 18 D N -0.326 120.178 120.400 0.173 0.000 2.362 18 D HA 0.469 5.108 4.640 -0.002 0.000 0.238 18 D C 1.263 177.656 176.300 0.155 0.000 1.212 18 D CA 1.239 55.448 54.000 0.349 0.000 0.902 18 D CB 0.705 41.729 40.800 0.373 0.000 1.180 18 D HN 0.719 nan 8.370 nan 0.000 0.445 19 G N -0.934 107.969 108.800 0.172 0.000 2.441 19 G HA2 0.409 4.368 3.960 -0.002 0.000 0.243 19 G HA3 0.409 4.368 3.960 -0.002 0.000 0.243 19 G C 0.963 175.849 174.900 -0.022 0.000 1.281 19 G CA -0.027 45.144 45.100 0.119 0.000 0.854 19 G HN 0.779 nan 8.290 nan 0.000 0.560 20 G N 0.962 109.619 108.800 -0.239 0.000 2.148 20 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 20 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 20 G C 1.216 175.977 174.900 -0.231 0.000 0.981 20 G CA 1.399 46.183 45.100 -0.526 0.000 0.670 20 G HN 1.662 nan 8.290 nan 0.000 0.528 21 T N -2.958 111.535 114.554 -0.102 0.000 3.043 21 T HA 0.424 4.773 4.350 -0.002 0.000 0.263 21 T C 2.209 176.883 174.700 -0.043 0.000 1.094 21 T CA 1.719 63.793 62.100 -0.043 0.000 1.127 21 T CB 0.398 69.272 68.868 0.011 0.000 0.905 21 T HN 2.113 nan 8.240 nan 0.000 0.490 22 G N 1.162 109.943 108.800 -0.032 0.000 2.198 22 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.156 22 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.156 22 G C 0.782 175.743 174.900 0.101 0.000 1.012 22 G CA 0.140 45.264 45.100 0.039 0.000 0.692 22 G HN 0.459 nan 8.290 nan 0.000 0.492 23 K N -0.010 120.425 120.400 0.058 0.000 2.020 23 K HA -0.117 4.202 4.320 -0.002 0.000 0.212 23 K C 2.443 179.160 176.600 0.195 0.000 1.050 23 K CA 2.018 58.363 56.287 0.097 0.000 0.929 23 K CB -0.391 32.130 32.500 0.035 0.000 0.714 23 K HN 0.295 nan 8.250 nan 0.000 0.443 24 T N 0.760 115.403 114.554 0.148 0.000 2.777 24 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 24 T C 1.937 176.714 174.700 0.129 0.000 1.040 24 T CA 1.646 63.830 62.100 0.141 0.000 1.141 24 T CB -0.290 68.649 68.868 0.119 0.000 0.868 24 T HN 0.296 nan 8.240 nan 0.000 0.444 25 T N 1.822 116.453 114.554 0.129 0.000 2.833 25 T HA -0.057 4.292 4.350 -0.002 0.000 0.269 25 T C 1.512 176.343 174.700 0.218 0.000 1.054 25 T CA 0.867 63.034 62.100 0.111 0.000 1.135 25 T CB -0.438 68.488 68.868 0.097 0.000 0.869 25 T HN 0.360 nan 8.240 nan 0.000 0.466 26 F N 2.018 122.055 119.950 0.146 0.000 2.084 26 F HA -0.093 4.433 4.527 -0.002 0.000 0.296 26 F C 2.239 178.216 175.800 0.296 0.000 1.111 26 F CA 0.822 58.962 58.000 0.232 0.000 1.224 26 F CB -0.625 38.486 39.000 0.186 0.000 0.991 26 F HN -0.088 nan 8.300 nan 0.000 0.471 27 V N 0.402 120.450 119.914 0.222 0.000 2.407 27 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 27 V C 2.393 178.472 176.094 -0.025 0.000 1.055 27 V CA 2.165 64.518 62.300 0.089 0.000 1.049 27 V CB -0.837 31.064 31.823 0.130 0.000 0.662 27 V HN 0.204 nan 8.190 nan 0.000 0.455 28 K N 0.665 121.046 120.400 -0.031 0.000 2.032 28 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 28 K C 2.283 178.858 176.600 -0.041 0.000 1.048 28 K CA 1.781 58.025 56.287 -0.071 0.000 0.927 28 K CB -0.399 32.070 32.500 -0.052 0.000 0.712 28 K HN 0.385 nan 8.250 nan 0.000 0.441 29 R N -0.924 119.574 120.500 -0.004 0.000 2.096 29 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 29 R C 1.838 178.097 176.300 -0.068 0.000 1.127 29 R CA 1.911 57.994 56.100 -0.027 0.000 0.968 29 R CB -0.389 29.903 30.300 -0.013 0.000 0.861 29 R HN 0.390 nan 8.270 nan 0.000 0.440 30 H N -0.780 118.239 119.070 -0.086 0.000 2.462 30 H HA -0.020 4.535 4.556 -0.002 0.000 0.292 30 H C 0.807 176.044 175.328 -0.151 0.000 1.049 30 H CA 1.563 57.552 56.048 -0.098 0.000 1.334 30 H CB 0.283 29.907 29.762 -0.230 0.000 1.404 30 H HN 0.249 nan 8.280 nan 0.000 0.544 31 L N -3.366 117.830 121.223 -0.044 0.000 2.769 31 L HA 0.432 4.771 4.340 -0.002 0.000 0.240 31 L C 0.786 177.607 176.870 -0.082 0.000 1.163 31 L CA 0.236 55.020 54.840 -0.094 0.000 0.962 31 L CB 0.118 42.107 42.059 -0.116 0.000 1.258 31 L HN -0.074 nan 8.230 nan 0.000 0.513 32 T N -1.408 113.106 114.554 -0.067 0.000 3.417 32 T HA 0.447 4.796 4.350 -0.002 0.000 0.279 32 T C 1.216 175.886 174.700 -0.050 0.000 0.918 32 T CA 0.600 62.665 62.100 -0.057 0.000 1.005 32 T CB 0.539 69.373 68.868 -0.056 0.000 1.212 32 T HN 0.377 nan 8.240 nan 0.000 0.510 33 G N 2.331 111.100 108.800 -0.052 0.000 2.232 33 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.226 33 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.226 33 G C 0.057 174.934 174.900 -0.038 0.000 0.996 33 G CA 0.330 45.394 45.100 -0.060 0.000 0.626 33 G HN 0.754 nan 8.290 nan 0.000 0.509 34 E N -0.385 119.806 120.200 -0.016 0.000 2.369 34 E HA 0.562 4.911 4.350 -0.002 0.000 0.255 34 E C -0.681 175.973 176.600 0.091 0.000 1.172 34 E CA -0.742 55.670 56.400 0.020 0.000 0.932 34 E CB 0.858 30.555 29.700 -0.006 0.000 1.040 34 E HN 0.545 nan 8.360 nan 0.000 0.454 35 F N 1.607 121.528 119.950 -0.048 0.000 2.532 35 F HA 0.258 4.784 4.527 -0.002 0.000 0.365 35 F C -0.793 174.999 175.800 -0.013 0.000 1.112 35 F CA -1.247 56.732 58.000 -0.034 0.000 1.082 35 F CB 1.090 40.065 39.000 -0.042 0.000 1.319 35 F HN 0.498 nan 8.300 nan 0.000 0.457 36 E N 4.704 124.629 120.200 -0.459 0.000 2.351 36 E HA 0.075 4.424 4.350 -0.002 0.000 0.266 36 E C 0.351 176.526 176.600 -0.707 0.000 1.031 36 E CA 0.234 56.378 56.400 -0.427 0.000 0.911 36 E CB 0.674 30.244 29.700 -0.217 0.000 0.986 36 E HN 0.741 nan 8.360 nan 0.000 0.446 37 K N 2.950 123.061 120.400 -0.483 0.000 2.358 37 K HA 0.222 4.541 4.320 -0.002 0.000 0.197 37 K C 0.055 176.572 176.600 -0.139 0.000 1.025 37 K CA -0.288 55.778 56.287 -0.368 0.000 1.104 37 K CB 0.503 32.899 32.500 -0.173 0.000 0.855 37 K HN 0.016 nan 8.250 nan 0.000 0.531 38 K N 1.745 122.085 120.400 -0.100 0.000 2.213 38 K HA 0.116 4.434 4.320 -0.002 0.000 0.270 38 K C -1.224 175.414 176.600 0.063 0.000 1.002 38 K CA -0.825 55.455 56.287 -0.011 0.000 0.868 38 K CB 0.895 33.381 32.500 -0.023 0.000 1.093 38 K HN 0.017 nan 8.250 nan 0.000 0.454 39 Y N 3.279 123.552 120.300 -0.045 0.000 2.486 39 Y HA 0.174 4.723 4.550 -0.002 0.000 0.348 39 Y C -0.664 175.227 175.900 -0.015 0.000 1.000 39 Y CA -0.753 57.331 58.100 -0.026 0.000 1.253 39 Y CB 0.422 38.879 38.460 -0.005 0.000 1.140 39 Y HN 0.161 nan 8.280 nan 0.000 0.526 40 V N 7.408 127.306 119.914 -0.027 0.000 2.340 40 V HA 0.490 4.608 4.120 -0.002 0.000 0.277 40 V C 0.207 176.204 176.094 -0.160 0.000 1.017 40 V CA -0.980 61.205 62.300 -0.193 0.000 0.820 40 V CB 0.469 32.250 31.823 -0.069 0.000 1.028 40 V HN 1.053 nan 8.190 nan 0.000 0.436 41 A N 3.904 126.486 122.820 -0.396 0.000 2.609 41 A HA 0.322 4.641 4.320 -0.002 0.000 0.232 41 A C 0.731 178.311 177.584 -0.006 0.000 1.041 41 A CA 0.655 52.620 52.037 -0.118 0.000 0.753 41 A CB -0.071 18.829 19.000 -0.167 0.000 0.966 41 A HN 0.714 nan 8.150 nan 0.000 0.510 42 T N 2.917 117.510 114.554 0.065 0.000 2.806 42 T HA 0.476 4.825 4.350 -0.002 0.000 0.290 42 T C -0.361 174.360 174.700 0.036 0.000 0.966 42 T CA -0.171 61.958 62.100 0.047 0.000 1.060 42 T CB 0.574 69.479 68.868 0.061 0.000 0.927 42 T HN 0.359 nan 8.240 nan 0.000 0.485 43 L N 3.774 125.009 121.223 0.019 0.000 2.265 43 L HA 0.566 4.905 4.340 -0.002 0.000 0.289 43 L C 1.223 178.113 176.870 0.035 0.000 1.033 43 L CA 0.770 55.627 54.840 0.028 0.000 0.814 43 L CB 0.318 42.386 42.059 0.015 0.000 1.203 43 L HN 1.005 nan 8.230 nan 0.000 0.423 44 G N 3.008 111.854 108.800 0.077 0.000 2.720 44 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.293 44 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.293 44 G C -0.311 174.597 174.900 0.013 0.000 1.256 44 G CA 0.121 45.303 45.100 0.138 0.000 0.974 44 G HN 0.787 nan 8.290 nan 0.000 0.551 45 V N 0.953 120.820 119.914 -0.079 0.000 3.048 45 V HA 0.688 4.807 4.120 -0.002 0.000 0.303 45 V C -1.592 174.356 176.094 -0.244 0.000 1.214 45 V CA -0.281 61.863 62.300 -0.261 0.000 0.984 45 V CB 1.972 33.478 31.823 -0.529 0.000 1.054 45 V HN 0.826 nan 8.190 nan 0.000 0.430 46 E N 3.912 123.942 120.200 -0.282 0.000 2.216 46 E HA 0.485 4.834 4.350 -0.002 0.000 0.260 46 E C -1.358 174.892 176.600 -0.583 0.000 0.880 46 E CA -0.607 55.556 56.400 -0.395 0.000 0.765 46 E CB 2.425 31.952 29.700 -0.290 0.000 1.174 46 E HN 0.497 nan 8.360 nan 0.000 0.417 47 V N 4.559 124.057 119.914 -0.694 0.000 2.432 47 V HA 0.147 4.266 4.120 -0.002 0.000 0.271 47 V C -0.198 175.570 176.094 -0.544 0.000 1.046 47 V CA -0.227 61.669 62.300 -0.674 0.000 0.945 47 V CB 0.323 31.669 31.823 -0.795 0.000 0.992 47 V HN 0.612 nan 8.190 nan 0.000 0.471 48 H N 5.943 124.969 119.070 -0.073 0.000 2.609 48 H HA 0.406 4.961 4.556 -0.002 0.000 0.344 48 H C -2.590 172.751 175.328 0.021 0.000 1.040 48 H CA -1.960 54.075 56.048 -0.023 0.000 1.216 48 H CB 2.536 32.299 29.762 0.002 0.000 1.529 48 H HN 0.418 nan 8.280 nan 0.000 0.519 49 P HA 0.290 nan 4.420 nan 0.000 0.292 49 P C -0.643 176.654 177.300 -0.006 0.000 1.287 49 P CA -0.462 62.677 63.100 0.065 0.000 0.800 49 P CB 1.516 33.229 31.700 0.021 0.000 0.945 50 L N 3.936 125.137 121.223 -0.037 0.000 2.406 50 L HA 0.521 4.859 4.340 -0.002 0.000 0.272 50 L C 0.422 177.100 176.870 -0.320 0.000 0.980 50 L CA -1.190 53.499 54.840 -0.252 0.000 0.831 50 L CB 2.255 44.093 42.059 -0.369 0.000 1.253 50 L HN 0.211 nan 8.230 nan 0.000 0.406 51 V N -0.152 119.485 119.914 -0.462 0.000 2.769 51 V HA 0.715 4.834 4.120 -0.002 0.000 0.312 51 V C -1.096 174.609 176.094 -0.648 0.000 1.058 51 V CA -0.454 61.613 62.300 -0.388 0.000 0.952 51 V CB 2.148 33.819 31.823 -0.252 0.000 1.019 51 V HN 0.491 nan 8.190 nan 0.000 0.445 52 F N 0.905 120.778 119.950 -0.129 0.000 2.601 52 F HA 0.636 5.162 4.527 -0.002 0.000 0.309 52 F C -0.298 175.435 175.800 -0.111 0.000 1.089 52 F CA -0.528 57.399 58.000 -0.122 0.000 0.940 52 F CB 2.020 40.953 39.000 -0.111 0.000 1.273 52 F HN 0.651 nan 8.300 nan 0.000 0.450 53 H N 0.019 119.228 119.070 0.232 0.000 2.488 53 H HA 0.588 5.142 4.556 -0.002 0.000 0.322 53 H C 0.030 175.527 175.328 0.282 0.000 1.078 53 H CA -0.374 55.789 56.048 0.192 0.000 1.260 53 H CB 1.446 31.273 29.762 0.109 0.000 1.425 53 H HN 0.650 nan 8.280 nan 0.000 0.471 54 T N -0.744 113.989 114.554 0.298 0.000 2.926 54 T HA 0.129 4.478 4.350 -0.002 0.000 0.289 54 T C 1.206 176.002 174.700 0.160 0.000 1.054 54 T CA -1.077 61.171 62.100 0.247 0.000 1.015 54 T CB 1.130 70.116 68.868 0.196 0.000 1.167 54 T HN 0.702 nan 8.240 nan 0.000 0.526 55 N N 0.427 119.194 118.700 0.112 0.000 2.585 55 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 55 N C 0.960 176.509 175.510 0.065 0.000 1.102 55 N CA 0.468 53.565 53.050 0.078 0.000 0.920 55 N CB -0.129 38.388 38.487 0.050 0.000 0.963 55 N HN 0.603 nan 8.380 nan 0.000 0.447 56 R N 0.052 120.593 120.500 0.068 0.000 2.586 56 R HA 0.300 4.639 4.340 -0.002 0.000 0.336 56 R C 0.352 176.682 176.300 0.050 0.000 1.060 56 R CA 0.236 56.366 56.100 0.051 0.000 1.079 56 R CB 0.785 31.110 30.300 0.043 0.000 1.317 56 R HN 0.302 nan 8.270 nan 0.000 0.568 57 G N 1.921 110.762 108.800 0.068 0.000 2.592 57 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.684 57 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.684 57 G C -3.053 171.856 174.900 0.014 0.000 1.291 57 G CA -1.219 43.911 45.100 0.052 0.000 0.891 57 G HN -0.046 nan 8.290 nan 0.000 0.544 58 P HA 0.578 nan 4.420 nan 0.000 0.285 58 P C -0.035 177.153 177.300 -0.188 0.000 1.259 58 P CA -0.220 62.704 63.100 -0.294 0.000 0.794 58 P CB 1.049 32.440 31.700 -0.516 0.000 0.940 59 I N -0.676 119.806 120.570 -0.146 0.000 2.689 59 I HA 0.643 4.812 4.170 -0.002 0.000 0.299 59 I C -0.753 175.240 176.117 -0.207 0.000 1.059 59 I CA -1.325 59.862 61.300 -0.189 0.000 1.055 59 I CB 3.075 41.018 38.000 -0.096 0.000 1.243 59 I HN 0.165 nan 8.210 nan 0.000 0.425 60 K N 4.682 124.888 120.400 -0.323 0.000 2.292 60 K HA 0.517 4.836 4.320 -0.002 0.000 0.257 60 K C -2.064 174.409 176.600 -0.212 0.000 0.940 60 K CA -0.527 55.632 56.287 -0.213 0.000 0.811 60 K CB 1.596 33.999 32.500 -0.162 0.000 1.120 60 K HN 0.639 nan 8.250 nan 0.000 0.428 61 F N 3.018 123.047 119.950 0.132 0.000 2.385 61 F HA 0.290 4.816 4.527 -0.002 0.000 0.360 61 F C 0.468 176.393 175.800 0.208 0.000 1.122 61 F CA -0.859 57.301 58.000 0.266 0.000 1.090 61 F CB 1.188 40.417 39.000 0.383 0.000 1.150 61 F HN 0.382 nan 8.300 nan 0.000 0.472 62 N N 3.814 122.760 118.700 0.410 0.000 2.602 62 N HA 0.148 4.887 4.740 -0.002 0.000 0.238 62 N C -0.680 175.146 175.510 0.526 0.000 1.084 62 N CA -0.083 53.190 53.050 0.373 0.000 0.952 62 N CB 1.267 39.974 38.487 0.365 0.000 1.244 62 N HN 0.211 nan 8.380 nan 0.000 0.512 63 V N 2.332 122.512 119.914 0.444 0.000 2.508 63 V HA 0.052 4.171 4.120 -0.002 0.000 0.281 63 V C -0.109 176.237 176.094 0.421 0.000 1.041 63 V CA -0.359 62.219 62.300 0.463 0.000 1.016 63 V CB 0.190 32.252 31.823 0.400 0.000 0.984 63 V HN 0.502 nan 8.190 nan 0.000 0.478 64 W N 3.398 124.768 121.300 0.116 0.000 2.289 64 W HA 0.346 5.005 4.660 -0.001 0.000 0.342 64 W C 0.292 176.801 176.519 -0.018 0.000 0.958 64 W CA -1.236 56.120 57.345 0.019 0.000 1.492 64 W CB 0.301 29.771 29.460 0.018 0.000 1.336 64 W HN 0.513 nan 8.180 nan 0.000 0.371 65 D N 2.606 123.079 120.400 0.122 0.000 2.346 65 D HA 0.062 4.701 4.640 -0.002 0.000 0.260 65 D C 0.524 176.800 176.300 -0.040 0.000 1.252 65 D CA 0.411 54.464 54.000 0.088 0.000 0.895 65 D CB 0.777 41.671 40.800 0.156 0.000 1.097 65 D HN 0.272 nan 8.370 nan 0.000 0.489 66 T N 0.475 114.986 114.554 -0.072 0.000 2.936 66 T HA 0.730 5.078 4.350 -0.002 0.000 0.282 66 T C 0.094 174.760 174.700 -0.057 0.000 1.003 66 T CA -1.006 60.988 62.100 -0.176 0.000 1.005 66 T CB 1.482 70.233 68.868 -0.195 0.000 1.097 66 T HN 0.334 nan 8.240 nan 0.000 0.532 67 A N 0.159 122.982 122.820 0.005 0.000 2.328 67 A HA 0.630 4.949 4.320 -0.002 0.000 0.284 67 A C 1.331 178.989 177.584 0.125 0.000 1.160 67 A CA -0.374 51.709 52.037 0.078 0.000 0.818 67 A CB 0.068 19.131 19.000 0.106 0.000 1.087 67 A HN 1.197 nan 8.150 nan 0.000 0.504 68 G N 0.464 109.341 108.800 0.128 0.000 2.985 68 G HA2 0.185 4.144 3.960 -0.002 0.000 0.209 68 G HA3 0.185 4.144 3.960 -0.002 0.000 0.209 68 G C 0.828 175.887 174.900 0.266 0.000 1.165 68 G CA 0.274 45.502 45.100 0.213 0.000 0.776 68 G HN 0.688 nan 8.290 nan 0.000 0.541 69 Q N 0.219 120.128 119.800 0.181 0.000 2.391 69 Q HA 0.155 4.493 4.340 -0.002 0.000 0.211 69 Q C 0.687 176.726 176.000 0.064 0.000 0.908 69 Q CA 0.094 55.967 55.803 0.117 0.000 0.920 69 Q CB 0.431 29.227 28.738 0.097 0.000 1.056 69 Q HN 0.514 nan 8.270 nan 0.000 0.523 70 E N 1.411 121.673 120.200 0.104 0.000 2.366 70 E HA 0.035 4.384 4.350 -0.002 0.000 0.266 70 E C -0.506 176.038 176.600 -0.094 0.000 1.015 70 E CA 0.074 56.507 56.400 0.055 0.000 0.906 70 E CB 0.549 30.336 29.700 0.145 0.000 0.979 70 E HN 0.059 nan 8.360 nan 0.000 0.443 71 K N 2.414 122.718 120.400 -0.161 0.000 2.380 71 K HA 0.075 4.394 4.320 -0.002 0.000 0.267 71 K C -0.286 176.126 176.600 -0.313 0.000 0.990 71 K CA -0.083 56.002 56.287 -0.338 0.000 0.946 71 K CB 0.337 32.754 32.500 -0.139 0.000 0.937 71 K HN 0.295 nan 8.250 nan 0.000 0.491 72 F N 0.619 120.507 119.950 -0.104 0.000 2.563 72 F HA 0.299 4.825 4.527 -0.001 0.000 0.363 72 F C 1.329 177.130 175.800 0.002 0.000 1.123 72 F CA 0.485 58.449 58.000 -0.060 0.000 1.307 72 F CB 0.502 39.398 39.000 -0.173 0.000 1.115 72 F HN 0.608 nan 8.300 nan 0.000 0.592 73 G N 0.745 109.672 108.800 0.211 0.000 2.320 73 G HA2 0.365 4.324 3.960 -0.002 0.000 0.297 73 G HA3 0.365 4.324 3.960 -0.002 0.000 0.297 73 G C 0.396 175.344 174.900 0.080 0.000 1.344 73 G CA -0.389 44.783 45.100 0.120 0.000 0.851 73 G HN 0.844 nan 8.290 nan 0.000 0.567 74 G N -0.683 108.143 108.800 0.043 0.000 2.509 74 G HA2 0.085 4.044 3.960 -0.002 0.000 0.218 74 G HA3 0.085 4.044 3.960 -0.002 0.000 0.218 74 G C 1.693 176.569 174.900 -0.041 0.000 1.124 74 G CA 1.027 46.136 45.100 0.014 0.000 0.776 74 G HN 0.511 nan 8.290 nan 0.000 0.547 75 L N 0.181 121.374 121.223 -0.050 0.000 2.201 75 L HA 0.008 4.347 4.340 -0.002 0.000 0.212 75 L C 2.319 179.061 176.870 -0.213 0.000 1.105 75 L CA 0.852 55.634 54.840 -0.097 0.000 0.775 75 L CB -0.018 42.002 42.059 -0.065 0.000 0.913 75 L HN 0.319 nan 8.230 nan 0.000 0.440 76 R N -1.867 118.485 120.500 -0.247 0.000 3.179 76 R HA 0.158 4.496 4.340 -0.002 0.000 0.317 76 R C 0.085 175.990 176.300 -0.660 0.000 1.331 76 R CA -0.172 55.597 56.100 -0.552 0.000 1.184 76 R CB -0.157 29.910 30.300 -0.388 0.000 1.408 76 R HN -0.007 nan 8.270 nan 0.000 0.598 77 D N 0.854 121.023 120.400 -0.385 0.000 2.213 77 D HA -0.011 4.628 4.640 -0.002 0.000 0.205 77 D C 2.035 178.201 176.300 -0.224 0.000 0.961 77 D CA 1.263 55.122 54.000 -0.235 0.000 0.853 77 D CB -0.053 40.710 40.800 -0.063 0.000 0.967 77 D HN 0.512 nan 8.370 nan 0.000 0.496 78 G N 0.181 108.832 108.800 -0.248 0.000 2.450 78 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 78 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 78 G C 1.165 176.063 174.900 -0.005 0.000 1.130 78 G CA 0.705 45.748 45.100 -0.095 0.000 0.760 78 G HN 0.237 nan 8.290 nan 0.000 0.557 79 Y N -0.131 120.085 120.300 -0.139 0.000 2.200 79 Y HA -0.009 4.539 4.550 -0.002 0.000 0.290 79 Y C 2.569 178.351 175.900 -0.197 0.000 1.137 79 Y CA 0.306 58.331 58.100 -0.125 0.000 1.163 79 Y CB -1.130 37.283 38.460 -0.079 0.000 0.988 79 Y HN 0.402 nan 8.280 nan 0.000 0.518 80 Y N -0.812 119.532 120.300 0.073 0.000 2.220 80 Y HA -0.056 4.492 4.550 -0.002 0.000 0.291 80 Y C 1.466 177.321 175.900 -0.076 0.000 1.129 80 Y CA -0.550 57.545 58.100 -0.008 0.000 1.161 80 Y CB 0.036 38.524 38.460 0.047 0.000 0.997 80 Y HN -0.104 nan 8.280 nan 0.000 0.522 81 I N 2.989 123.605 120.570 0.078 0.000 2.996 81 I HA -0.311 3.858 4.170 -0.002 0.000 0.310 81 I C 0.668 176.765 176.117 -0.034 0.000 1.225 81 I CA 1.285 62.597 61.300 0.021 0.000 1.442 81 I CB 0.002 38.005 38.000 0.006 0.000 1.334 81 I HN 0.638 nan 8.210 nan 0.000 0.550 82 Q N 2.599 122.395 119.800 -0.007 0.000 2.468 82 Q HA -0.245 4.094 4.340 -0.002 0.000 0.256 82 Q C 0.306 176.288 176.000 -0.030 0.000 0.984 82 Q CA 0.835 56.632 55.803 -0.011 0.000 1.110 82 Q CB -1.307 27.427 28.738 -0.006 0.000 1.527 82 Q HN 0.812 nan 8.270 nan 0.000 0.535 83 A N 0.252 123.050 122.820 -0.037 0.000 2.327 83 A HA 0.243 4.562 4.320 -0.002 0.000 0.255 83 A C 0.827 178.424 177.584 0.022 0.000 1.099 83 A CA 0.450 52.466 52.037 -0.035 0.000 0.801 83 A CB 0.417 19.406 19.000 -0.018 0.000 1.062 83 A HN 0.406 nan 8.150 nan 0.000 0.496 84 Q N -1.471 118.364 119.800 0.058 0.000 2.113 84 Q HA 0.267 4.606 4.340 -0.002 0.000 0.225 84 Q C -0.491 175.534 176.000 0.042 0.000 0.786 84 Q CA 0.375 56.213 55.803 0.059 0.000 0.989 84 Q CB 0.804 29.609 28.738 0.111 0.000 1.174 84 Q HN 0.968 nan 8.270 nan 0.000 0.470 85 C N -2.827 116.518 119.300 0.076 0.000 3.211 85 C HA 0.957 5.416 4.460 -0.002 0.000 0.350 85 C C -1.381 173.662 174.990 0.088 0.000 1.413 85 C CA -0.790 58.280 59.018 0.086 0.000 1.203 85 C CB 1.028 28.840 27.740 0.119 0.000 1.506 85 C HN 0.219 nan 8.230 nan 0.000 0.448 86 A N 0.095 122.961 122.820 0.077 0.000 2.586 86 A HA 0.883 5.202 4.320 -0.002 0.000 0.291 86 A C -1.890 175.705 177.584 0.018 0.000 1.062 86 A CA -0.495 51.572 52.037 0.050 0.000 0.666 86 A CB 0.833 19.847 19.000 0.024 0.000 1.281 86 A HN 1.291 nan 8.150 nan 0.000 0.421 87 I N 1.075 121.634 120.570 -0.019 0.000 2.534 87 I HA 0.411 4.580 4.170 -0.002 0.000 0.288 87 I C -1.103 174.975 176.117 -0.065 0.000 1.077 87 I CA -0.321 60.931 61.300 -0.081 0.000 1.051 87 I CB 1.883 39.766 38.000 -0.195 0.000 1.234 87 I HN 0.508 nan 8.210 nan 0.000 0.425 88 I N 6.350 126.904 120.570 -0.026 0.000 2.339 88 I HA 0.435 4.604 4.170 -0.002 0.000 0.290 88 I C -0.298 175.823 176.117 0.007 0.000 0.994 88 I CA -0.369 60.930 61.300 -0.003 0.000 1.191 88 I CB 1.836 39.907 38.000 0.120 0.000 1.343 88 I HN 0.517 nan 8.210 nan 0.000 0.458 89 M N 7.820 127.392 119.600 -0.047 0.000 2.578 89 M HA 0.645 5.124 4.480 -0.002 0.000 0.321 89 M C -1.428 174.971 176.300 0.166 0.000 1.182 89 M CA -0.494 54.797 55.300 -0.015 0.000 0.965 89 M CB 1.959 34.476 32.600 -0.137 0.000 1.694 89 M HN 0.515 nan 8.290 nan 0.000 0.461 90 F N 0.395 120.351 119.950 0.010 0.000 2.686 90 F HA 0.622 5.148 4.527 -0.002 0.000 0.311 90 F C -1.770 174.057 175.800 0.046 0.000 1.128 90 F CA -1.170 56.872 58.000 0.069 0.000 0.946 90 F CB 1.008 40.104 39.000 0.160 0.000 1.336 90 F HN 0.454 nan 8.300 nan 0.000 0.457 91 D N 1.694 122.209 120.400 0.191 0.000 2.329 91 D HA 0.258 4.897 4.640 -0.002 0.000 0.232 91 D C 0.715 177.081 176.300 0.110 0.000 1.088 91 D CA -0.356 53.661 54.000 0.028 0.000 0.835 91 D CB 2.020 42.856 40.800 0.061 0.000 1.078 91 D HN 0.486 nan 8.370 nan 0.000 0.495 92 V N 3.434 123.302 119.914 -0.077 0.000 2.982 92 V HA -0.195 3.924 4.120 -0.002 0.000 0.265 92 V C 2.049 178.175 176.094 0.053 0.000 1.122 92 V CA 2.463 64.771 62.300 0.012 0.000 1.143 92 V CB -0.745 31.026 31.823 -0.088 0.000 0.726 92 V HN 0.810 nan 8.190 nan 0.000 0.507 93 T N -4.332 110.250 114.554 0.047 0.000 3.105 93 T HA 0.174 4.522 4.350 -0.002 0.000 0.253 93 T C 0.627 175.368 174.700 0.068 0.000 1.047 93 T CA 0.485 62.611 62.100 0.043 0.000 0.944 93 T CB 0.346 69.227 68.868 0.023 0.000 1.016 93 T HN 0.283 nan 8.240 nan 0.000 0.544 94 S N 0.679 116.446 115.700 0.111 0.000 2.774 94 S HA 0.420 4.889 4.470 -0.002 0.000 0.297 94 S C 0.813 175.511 174.600 0.164 0.000 1.143 94 S CA -0.917 57.356 58.200 0.122 0.000 1.090 94 S CB 1.394 64.667 63.200 0.122 0.000 1.019 94 S HN 0.422 nan 8.310 nan 0.000 0.482 95 R N 3.743 124.320 120.500 0.128 0.000 2.096 95 R HA -0.028 4.311 4.340 -0.002 0.000 0.235 95 R C 1.371 177.756 176.300 0.141 0.000 1.127 95 R CA 1.947 58.135 56.100 0.147 0.000 0.968 95 R CB -0.480 29.883 30.300 0.105 0.000 0.861 95 R HN 0.598 nan 8.270 nan 0.000 0.440 96 V N 0.272 120.250 119.914 0.108 0.000 2.332 96 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 96 V C 2.277 178.439 176.094 0.112 0.000 1.055 96 V CA 2.354 64.706 62.300 0.087 0.000 1.038 96 V CB -0.641 31.231 31.823 0.083 0.000 0.651 96 V HN 0.496 nan 8.190 nan 0.000 0.450 97 T N -1.441 113.214 114.554 0.168 0.000 2.759 97 T HA -0.239 4.110 4.350 -0.002 0.000 0.269 97 T C 1.730 176.561 174.700 0.219 0.000 1.042 97 T CA 2.028 64.267 62.100 0.232 0.000 1.140 97 T CB -0.246 68.788 68.868 0.277 0.000 0.864 97 T HN 0.626 nan 8.240 nan 0.000 0.455 98 Y N 1.563 121.840 120.300 -0.039 0.000 2.184 98 Y HA 0.072 4.621 4.550 -0.002 0.000 0.290 98 Y C 2.157 177.878 175.900 -0.298 0.000 1.129 98 Y CA 1.266 59.132 58.100 -0.391 0.000 1.144 98 Y CB -0.397 37.804 38.460 -0.433 0.000 0.995 98 Y HN -0.026 nan 8.280 nan 0.000 0.513 99 K N 0.793 121.041 120.400 -0.253 0.000 2.286 99 K HA -0.176 4.143 4.320 -0.002 0.000 0.203 99 K C 1.456 177.887 176.600 -0.282 0.000 1.045 99 K CA 1.591 57.688 56.287 -0.318 0.000 0.935 99 K CB -0.430 31.988 32.500 -0.137 0.000 0.737 99 K HN 0.423 nan 8.250 nan 0.000 0.460 100 N N -1.031 117.578 118.700 -0.152 0.000 2.422 100 N HA -0.026 4.713 4.740 -0.002 0.000 0.181 100 N C 1.108 176.540 175.510 -0.130 0.000 1.080 100 N CA 0.173 53.163 53.050 -0.101 0.000 0.893 100 N CB 0.305 38.866 38.487 0.124 0.000 0.973 100 N HN -0.129 nan 8.380 nan 0.000 0.456 101 V N 1.767 121.561 119.914 -0.199 0.000 2.278 101 V HA -0.211 3.908 4.120 -0.002 0.000 0.251 101 V C -0.715 175.140 176.094 -0.398 0.000 1.062 101 V CA 1.936 64.100 62.300 -0.228 0.000 1.038 101 V CB -1.280 30.209 31.823 -0.557 0.000 0.646 101 V HN 0.251 nan 8.190 nan 0.000 0.447 102 P HA -0.121 nan 4.420 nan 0.000 0.217 102 P C 1.376 178.536 177.300 -0.233 0.000 1.148 102 P CA 1.415 64.264 63.100 -0.419 0.000 0.828 102 P CB -0.148 31.377 31.700 -0.292 0.000 0.783 103 N N -1.972 116.455 118.700 -0.455 0.000 2.216 103 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 103 N C 1.732 176.836 175.510 -0.677 0.000 1.017 103 N CA 1.102 53.652 53.050 -0.835 0.000 0.861 103 N CB -0.557 36.961 38.487 -1.615 0.000 0.986 103 N HN 0.330 nan 8.380 nan 0.000 0.428 104 W N 0.814 121.995 121.300 -0.199 0.000 2.409 104 W HA -0.024 4.634 4.660 -0.002 0.000 0.299 104 W C 1.382 177.910 176.519 0.015 0.000 1.203 104 W CA 0.191 57.585 57.345 0.081 0.000 1.298 104 W CB -0.338 29.225 29.460 0.172 0.000 1.127 104 W HN 0.085 nan 8.180 nan 0.000 0.528 105 H N 0.697 119.864 119.070 0.162 0.000 3.014 105 H HA 0.253 4.808 4.556 -0.002 0.000 0.266 105 H C 0.861 176.243 175.328 0.090 0.000 1.455 105 H CA 0.941 57.077 56.048 0.147 0.000 1.402 105 H CB -0.043 29.882 29.762 0.272 0.000 1.626 105 H HN 0.236 nan 8.280 nan 0.000 0.520 106 R N 2.678 123.154 120.500 -0.039 0.000 1.665 106 R HA -0.136 4.203 4.340 -0.002 0.000 0.028 106 R C 0.618 176.893 176.300 -0.042 0.000 0.822 106 R CA 0.587 56.684 56.100 -0.005 0.000 3.520 106 R CB -0.617 29.684 30.300 0.002 0.000 0.749 106 R HN 0.473 nan 8.270 nan 0.000 0.579 107 D N 1.007 121.401 120.400 -0.010 0.000 2.117 107 D HA -0.050 4.589 4.640 -0.002 0.000 0.197 107 D C 1.753 178.016 176.300 -0.063 0.000 0.987 107 D CA 1.556 55.613 54.000 0.095 0.000 0.829 107 D CB 0.111 41.099 40.800 0.314 0.000 0.961 107 D HN 0.333 nan 8.370 nan 0.000 0.460 108 L N 0.122 121.188 121.223 -0.261 0.000 1.961 108 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 108 L C 2.581 179.266 176.870 -0.309 0.000 1.072 108 L CA 1.643 56.175 54.840 -0.514 0.000 0.749 108 L CB -0.543 41.266 42.059 -0.417 0.000 0.889 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 V N -2.546 117.200 119.914 -0.280 0.000 2.867 109 V HA -0.235 3.884 4.120 -0.002 0.000 0.260 109 V C 2.458 178.505 176.094 -0.079 0.000 1.099 109 V CA 1.658 63.852 62.300 -0.177 0.000 1.122 109 V CB -1.021 30.693 31.823 -0.182 0.000 0.708 109 V HN 0.481 nan 8.190 nan 0.000 0.490 110 R N 0.687 121.154 120.500 -0.055 0.000 2.127 110 R HA -0.096 4.243 4.340 -0.002 0.000 0.238 110 R C 2.079 178.391 176.300 0.021 0.000 1.134 110 R CA 2.122 58.222 56.100 0.001 0.000 0.975 110 R CB -0.062 30.259 30.300 0.035 0.000 0.865 110 R HN 0.685 nan 8.270 nan 0.000 0.447 111 V N -3.111 116.819 119.914 0.028 0.000 3.572 111 V HA 0.079 4.198 4.120 -0.002 0.000 0.260 111 V C 1.407 177.518 176.094 0.029 0.000 1.324 111 V CA 0.254 62.588 62.300 0.056 0.000 1.068 111 V CB 0.512 32.415 31.823 0.135 0.000 0.837 111 V HN 0.342 nan 8.190 nan 0.000 0.450 112 C N 0.269 119.562 119.300 -0.011 0.000 2.611 112 C HA 0.351 4.810 4.460 -0.002 0.000 0.282 112 C C 1.436 176.415 174.990 -0.018 0.000 1.321 112 C CA 0.641 59.648 59.018 -0.017 0.000 1.747 112 C CB -0.424 27.287 27.740 -0.048 0.000 2.124 112 C HN 0.831 nan 8.230 nan 0.000 0.531 113 E N 0.018 120.200 120.200 -0.030 0.000 3.043 113 E HA -0.306 4.043 4.350 -0.002 0.000 0.368 113 E C -0.010 176.584 176.600 -0.010 0.000 1.459 113 E CA 1.140 57.530 56.400 -0.017 0.000 1.337 113 E CB -1.381 28.318 29.700 -0.002 0.000 1.696 113 E HN 0.541 nan 8.360 nan 0.000 0.520 114 N N 2.082 120.784 118.700 0.004 0.000 2.439 114 N HA 0.325 5.064 4.740 -0.002 0.000 0.243 114 N C -0.824 174.695 175.510 0.015 0.000 1.088 114 N CA 0.279 53.339 53.050 0.016 0.000 0.940 114 N CB -0.313 38.183 38.487 0.015 0.000 1.180 114 N HN 0.388 nan 8.380 nan 0.000 0.505 115 I N -0.027 120.559 120.570 0.026 0.000 2.827 115 I HA 0.557 4.726 4.170 -0.002 0.000 0.298 115 I C -2.894 173.266 176.117 0.073 0.000 1.235 115 I CA -2.508 58.808 61.300 0.027 0.000 1.021 115 I CB 2.156 40.165 38.000 0.015 0.000 1.259 115 I HN 0.111 nan 8.210 nan 0.000 0.427 116 P HA 0.357 nan 4.420 nan 0.000 0.263 116 P C -1.016 176.438 177.300 0.257 0.000 1.195 116 P CA 0.447 63.663 63.100 0.194 0.000 0.762 116 P CB 0.356 32.090 31.700 0.057 0.000 0.799 117 I N 2.712 123.478 120.570 0.327 0.000 2.569 117 I HA 0.371 4.540 4.170 -0.002 0.000 0.290 117 I C -0.464 175.725 176.117 0.120 0.000 1.088 117 I CA -1.158 60.266 61.300 0.206 0.000 1.047 117 I CB 2.408 40.527 38.000 0.198 0.000 1.237 117 I HN 0.081 nan 8.210 nan 0.000 0.421 118 V N 7.155 127.084 119.914 0.025 0.000 2.555 118 V HA 0.611 4.730 4.120 -0.002 0.000 0.302 118 V C -1.439 174.613 176.094 -0.069 0.000 1.038 118 V CA -0.611 61.600 62.300 -0.149 0.000 0.887 118 V CB 2.038 33.741 31.823 -0.201 0.000 0.991 118 V HN 0.589 nan 8.190 nan 0.000 0.434 119 L N 7.455 128.651 121.223 -0.045 0.000 2.282 119 L HA 0.707 5.046 4.340 -0.002 0.000 0.288 119 L C -0.424 176.417 176.870 -0.048 0.000 1.033 119 L CA 0.238 55.140 54.840 0.102 0.000 0.807 119 L CB 0.686 42.940 42.059 0.326 0.000 1.209 119 L HN 0.898 nan 8.230 nan 0.000 0.423 120 C N 3.800 123.053 119.300 -0.079 0.000 2.322 120 C HA 0.741 5.199 4.460 -0.002 0.000 0.324 120 C C 0.776 175.509 174.990 -0.428 0.000 1.284 120 C CA -0.898 57.937 59.018 -0.306 0.000 1.606 120 C CB 0.628 28.149 27.740 -0.365 0.000 2.251 120 C HN 0.987 nan 8.230 nan 0.000 0.502 121 G N 2.966 111.435 108.800 -0.551 0.000 2.475 121 G HA2 0.365 4.324 3.960 -0.002 0.000 0.322 121 G HA3 0.365 4.324 3.960 -0.002 0.000 0.322 121 G C -0.385 174.210 174.900 -0.508 0.000 1.044 121 G CA 0.001 44.554 45.100 -0.912 0.000 1.047 121 G HN 0.742 nan 8.290 nan 0.000 0.436 122 N N 1.305 119.722 118.700 -0.472 0.000 2.434 122 N HA 0.272 5.011 4.740 -0.002 0.000 0.266 122 N C 0.713 176.130 175.510 -0.155 0.000 1.223 122 N CA -0.413 52.502 53.050 -0.225 0.000 0.972 122 N CB 0.477 38.872 38.487 -0.154 0.000 1.207 122 N HN 0.503 nan 8.380 nan 0.000 0.525 123 K N -0.762 119.598 120.400 -0.068 0.000 3.251 123 K HA -0.127 4.191 4.320 -0.002 0.000 0.282 123 K C 0.721 177.280 176.600 -0.068 0.000 1.201 123 K CA 0.691 56.951 56.287 -0.045 0.000 0.827 123 K CB -2.351 30.131 32.500 -0.031 0.000 1.286 123 K HN 0.424 nan 8.250 nan 0.000 0.503 124 V N -1.479 118.382 119.914 -0.089 0.000 3.241 124 V HA -0.201 3.918 4.120 -0.002 0.000 0.269 124 V C 2.073 178.088 176.094 -0.131 0.000 1.151 124 V CA 1.885 64.113 62.300 -0.120 0.000 1.158 124 V CB -0.390 31.331 31.823 -0.171 0.000 0.764 124 V HN 0.431 nan 8.190 nan 0.000 0.508 125 D N 0.545 120.881 120.400 -0.106 0.000 2.224 125 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 125 D C 0.797 177.052 176.300 -0.074 0.000 0.965 125 D CA 0.171 54.109 54.000 -0.103 0.000 0.852 125 D CB -0.043 40.697 40.800 -0.100 0.000 0.947 125 D HN 0.487 nan 8.370 nan 0.000 0.494 126 I N 1.866 122.403 120.570 -0.055 0.000 2.648 126 I HA -0.047 4.122 4.170 -0.002 0.000 0.284 126 I C 1.849 177.943 176.117 -0.038 0.000 1.153 126 I CA 0.015 61.294 61.300 -0.035 0.000 1.426 126 I CB 1.097 39.086 38.000 -0.018 0.000 1.381 126 I HN -0.133 nan 8.210 nan 0.000 0.571 127 K N 3.804 124.186 120.400 -0.030 0.000 1.985 127 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 127 K C 0.014 176.601 176.600 -0.022 0.000 1.047 127 K CA 1.576 57.847 56.287 -0.028 0.000 0.932 127 K CB -0.024 32.463 32.500 -0.021 0.000 0.716 127 K HN 0.642 nan 8.250 nan 0.000 0.439 128 D N 1.632 122.025 120.400 -0.013 0.000 2.597 128 D HA 0.011 4.650 4.640 -0.002 0.000 0.228 128 D C -0.311 175.985 176.300 -0.005 0.000 1.120 128 D CA 0.251 54.247 54.000 -0.006 0.000 1.083 128 D CB 0.050 40.850 40.800 0.001 0.000 1.116 128 D HN 0.143 nan 8.370 nan 0.000 0.487 129 R N 1.198 121.690 120.500 -0.012 0.000 2.438 129 R HA 0.142 4.481 4.340 -0.002 0.000 0.287 129 R C 0.604 176.902 176.300 -0.003 0.000 1.077 129 R CA 0.012 56.105 56.100 -0.012 0.000 1.034 129 R CB 0.693 30.978 30.300 -0.025 0.000 0.993 129 R HN 0.118 nan 8.270 nan 0.000 0.459 130 K N 2.153 122.557 120.400 0.007 0.000 2.240 130 K HA 0.137 4.456 4.320 -0.002 0.000 0.202 130 K C -0.143 176.455 176.600 -0.003 0.000 1.053 130 K CA 0.275 56.569 56.287 0.012 0.000 0.973 130 K CB 0.670 33.190 32.500 0.033 0.000 0.924 130 K HN 0.286 nan 8.250 nan 0.000 0.477 131 V N 4.307 124.215 119.914 -0.010 0.000 2.322 131 V HA 0.111 4.230 4.120 -0.002 0.000 0.258 131 V C -0.307 175.743 176.094 -0.074 0.000 1.074 131 V CA -0.381 61.869 62.300 -0.084 0.000 0.909 131 V CB 0.271 32.000 31.823 -0.156 0.000 1.090 131 V HN 0.166 nan 8.190 nan 0.000 0.486 132 K N 3.045 123.403 120.400 -0.069 0.000 2.237 132 K HA 0.420 4.739 4.320 -0.002 0.000 0.270 132 K C 1.457 178.013 176.600 -0.074 0.000 1.015 132 K CA 0.171 56.427 56.287 -0.052 0.000 0.949 132 K CB 1.136 33.615 32.500 -0.035 0.000 0.976 132 K HN 0.612 nan 8.250 nan 0.000 0.472 133 A N 3.313 126.106 122.820 -0.046 0.000 2.042 133 A HA -0.230 4.089 4.320 -0.002 0.000 0.222 133 A C 1.662 179.198 177.584 -0.080 0.000 1.167 133 A CA 1.500 53.501 52.037 -0.059 0.000 0.649 133 A CB -0.259 18.754 19.000 0.021 0.000 0.809 133 A HN 0.638 nan 8.150 nan 0.000 0.457 134 K N 0.255 120.627 120.400 -0.046 0.000 1.985 134 K HA -0.086 4.233 4.320 -0.002 0.000 0.210 134 K C 2.214 178.792 176.600 -0.037 0.000 1.047 134 K CA 1.572 57.842 56.287 -0.029 0.000 0.932 134 K CB -1.169 31.321 32.500 -0.018 0.000 0.716 134 K HN 0.467 nan 8.250 nan 0.000 0.439 135 S N 1.603 117.274 115.700 -0.048 0.000 2.389 135 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 135 S C 1.108 175.699 174.600 -0.014 0.000 1.052 135 S CA 0.733 58.915 58.200 -0.031 0.000 1.053 135 S CB -0.416 62.754 63.200 -0.051 0.000 0.886 135 S HN 0.192 nan 8.310 nan 0.000 0.456 136 I N 2.427 122.934 120.570 -0.106 0.000 2.845 136 I HA -0.021 4.148 4.170 -0.002 0.000 0.290 136 I C 0.836 177.010 176.117 0.096 0.000 1.202 136 I CA 0.620 61.867 61.300 -0.089 0.000 1.406 136 I CB -0.319 37.384 38.000 -0.495 0.000 1.383 136 I HN 0.058 nan 8.210 nan 0.000 0.549 137 V N 6.273 126.302 119.914 0.193 0.000 3.332 137 V HA -0.053 4.066 4.120 -0.002 0.000 0.263 137 V C 1.436 177.585 176.094 0.091 0.000 1.562 137 V CA -0.063 62.299 62.300 0.103 0.000 1.040 137 V CB -0.251 31.585 31.823 0.021 0.000 0.857 137 V HN 0.598 nan 8.190 nan 0.000 0.428 138 F N 2.972 122.958 119.950 0.060 0.000 2.141 138 F HA -0.314 4.212 4.527 -0.001 0.000 0.300 138 F C 2.691 178.480 175.800 -0.018 0.000 1.079 138 F CA 2.678 60.663 58.000 -0.025 0.000 1.264 138 F CB -0.173 38.791 39.000 -0.059 0.000 1.011 138 F HN 0.547 nan 8.300 nan 0.000 0.487 139 H N -1.044 118.037 119.070 0.017 0.000 2.489 139 H HA -0.052 4.503 4.556 -0.002 0.000 0.293 139 H C 2.111 177.349 175.328 -0.150 0.000 1.066 139 H CA 1.309 57.321 56.048 -0.059 0.000 1.305 139 H CB -0.719 29.052 29.762 0.014 0.000 1.386 139 H HN 0.168 nan 8.280 nan 0.000 0.551 140 R N 0.734 120.909 120.500 -0.541 0.000 2.062 140 R HA 0.018 4.356 4.340 -0.002 0.000 0.229 140 R C 2.421 178.533 176.300 -0.314 0.000 1.128 140 R CA 0.796 56.631 56.100 -0.441 0.000 0.960 140 R CB -0.165 29.890 30.300 -0.408 0.000 0.855 140 R HN 0.082 nan 8.270 nan 0.000 0.432 141 K N 0.353 120.533 120.400 -0.366 0.000 2.097 141 K HA -0.031 4.287 4.320 -0.002 0.000 0.205 141 K C 0.867 177.226 176.600 -0.403 0.000 1.050 141 K CA 1.252 57.318 56.287 -0.367 0.000 0.938 141 K CB 0.199 32.441 32.500 -0.430 0.000 0.718 141 K HN -0.119 nan 8.250 nan 0.000 0.442 142 K N 0.497 120.570 120.400 -0.545 0.000 2.397 142 K HA 0.078 4.396 4.320 -0.002 0.000 0.202 142 K C -0.303 176.187 176.600 -0.182 0.000 1.022 142 K CA -0.059 55.950 56.287 -0.463 0.000 1.141 142 K CB -0.127 31.812 32.500 -0.935 0.000 0.857 142 K HN 0.146 nan 8.250 nan 0.000 0.514 143 N N 0.742 119.363 118.700 -0.132 0.000 2.714 143 N HA -0.195 4.544 4.740 -0.002 0.000 0.253 143 N C -1.338 174.207 175.510 0.059 0.000 1.024 143 N CA 0.518 53.556 53.050 -0.020 0.000 0.726 143 N CB -1.043 37.454 38.487 0.015 0.000 0.908 143 N HN 0.174 nan 8.380 nan 0.000 0.542 144 L N -0.578 120.671 121.223 0.042 0.000 2.303 144 L HA 0.573 4.912 4.340 -0.002 0.000 0.266 144 L C 0.498 177.333 176.870 -0.059 0.000 1.011 144 L CA -1.131 53.742 54.840 0.055 0.000 0.818 144 L CB 1.559 43.691 42.059 0.122 0.000 1.326 144 L HN 0.163 nan 8.230 nan 0.000 0.435 145 Q N 0.743 120.302 119.800 -0.402 0.000 2.222 145 Q HA 0.357 4.696 4.340 -0.002 0.000 0.252 145 Q C -1.680 173.993 176.000 -0.545 0.000 0.926 145 Q CA -0.173 55.180 55.803 -0.749 0.000 0.899 145 Q CB 1.455 29.026 28.738 -1.945 0.000 1.250 145 Q HN 0.383 nan 8.270 nan 0.000 0.441 146 Y N 2.995 122.861 120.300 -0.723 0.000 2.524 146 Y HA 0.652 5.201 4.550 -0.002 0.000 0.344 146 Y C -1.839 173.624 175.900 -0.728 0.000 1.012 146 Y CA -0.836 56.890 58.100 -0.624 0.000 1.068 146 Y CB 1.387 39.395 38.460 -0.753 0.000 1.249 146 Y HN 0.703 nan 8.280 nan 0.000 0.468 147 Y N 2.268 121.636 120.300 -1.553 0.000 2.482 147 Y HA 0.250 4.799 4.550 -0.002 0.000 0.334 147 Y C -1.086 174.215 175.900 -0.998 0.000 1.091 147 Y CA -1.549 55.976 58.100 -0.958 0.000 1.027 147 Y CB 1.577 39.720 38.460 -0.528 0.000 1.306 147 Y HN 0.560 nan 8.280 nan 0.000 0.446 148 D N 3.867 124.150 120.400 -0.196 0.000 2.256 148 D HA 0.594 5.233 4.640 -0.002 0.000 0.250 148 D C -0.292 176.079 176.300 0.119 0.000 1.093 148 D CA 0.219 54.218 54.000 -0.002 0.000 0.882 148 D CB 0.801 41.722 40.800 0.202 0.000 1.185 148 D HN 0.547 nan 8.370 nan 0.000 0.437 149 I N -1.838 118.759 120.570 0.045 0.000 3.191 149 I HA 0.679 4.848 4.170 -0.002 0.000 0.313 149 I C -1.139 175.047 176.117 0.115 0.000 1.193 149 I CA -0.839 60.545 61.300 0.141 0.000 0.968 149 I CB 2.464 40.480 38.000 0.027 0.000 1.262 149 I HN 0.205 nan 8.210 nan 0.000 0.456 150 S N 1.948 117.755 115.700 0.178 0.000 2.609 150 S HA 0.627 5.096 4.470 -0.002 0.000 0.250 150 S C 0.442 175.116 174.600 0.124 0.000 1.112 150 S CA 0.079 58.340 58.200 0.100 0.000 1.102 150 S CB 1.283 64.505 63.200 0.038 0.000 1.124 150 S HN 1.075 nan 8.310 nan 0.000 0.460 151 A N 4.506 127.445 122.820 0.198 0.000 2.024 151 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 151 A C 1.970 179.562 177.584 0.015 0.000 1.164 151 A CA 1.827 54.020 52.037 0.260 0.000 0.643 151 A CB -0.389 18.857 19.000 0.411 0.000 0.806 151 A HN 0.785 nan 8.150 nan 0.000 0.451 152 K N -0.066 120.215 120.400 -0.199 0.000 2.076 152 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 152 K C 2.005 178.287 176.600 -0.529 0.000 1.051 152 K CA 1.584 57.385 56.287 -0.810 0.000 0.949 152 K CB -0.097 31.956 32.500 -0.746 0.000 0.726 152 K HN 0.583 nan 8.250 nan 0.000 0.443 153 S N -0.650 114.890 115.700 -0.267 0.000 2.511 153 S HA 0.121 4.590 4.470 -0.002 0.000 0.214 153 S C 0.516 175.023 174.600 -0.155 0.000 0.997 153 S CA -0.030 58.058 58.200 -0.187 0.000 0.908 153 S CB 0.204 63.346 63.200 -0.096 0.000 0.803 153 S HN 0.379 nan 8.310 nan 0.000 0.504 154 N N -0.457 118.151 118.700 -0.154 0.000 2.984 154 N HA -0.204 4.535 4.740 -0.002 0.000 0.227 154 N C -0.415 175.135 175.510 0.066 0.000 0.903 154 N CA 0.893 53.802 53.050 -0.236 0.000 0.995 154 N CB -1.859 36.260 38.487 -0.613 0.000 1.065 154 N HN 0.685 nan 8.380 nan 0.000 0.585 155 Y N 2.649 122.946 120.300 -0.005 0.000 2.852 155 Y HA -0.092 4.457 4.550 -0.002 0.000 0.343 155 Y C 1.232 177.193 175.900 0.102 0.000 1.280 155 Y CA 1.761 59.885 58.100 0.039 0.000 1.604 155 Y CB -0.739 37.721 38.460 -0.001 0.000 1.216 155 Y HN 0.247 nan 8.280 nan 0.000 0.541 156 N N 3.094 121.594 118.700 -0.332 0.000 2.732 156 N HA -0.358 4.381 4.740 -0.002 0.000 0.250 156 N C 0.682 176.195 175.510 0.005 0.000 1.097 156 N CA 0.619 53.495 53.050 -0.290 0.000 0.812 156 N CB -1.232 36.978 38.487 -0.462 0.000 1.148 156 N HN 0.713 nan 8.380 nan 0.000 0.572 157 F N 1.601 121.558 119.950 0.011 0.000 2.307 157 F HA -0.099 4.427 4.527 -0.002 0.000 0.301 157 F C 1.768 177.788 175.800 0.367 0.000 1.076 157 F CA 1.624 59.770 58.000 0.244 0.000 1.383 157 F CB -0.300 38.792 39.000 0.154 0.000 1.055 157 F HN 0.092 nan 8.300 nan 0.000 0.526 158 E N -0.355 119.587 120.200 -0.429 0.000 2.474 158 E HA 0.050 4.399 4.350 -0.002 0.000 0.195 158 E C 1.541 178.083 176.600 -0.096 0.000 1.039 158 E CA 0.076 56.293 56.400 -0.305 0.000 0.881 158 E CB -0.410 29.075 29.700 -0.357 0.000 0.970 158 E HN 0.154 nan 8.360 nan 0.000 0.486 159 K N 1.023 121.255 120.400 -0.281 0.000 2.026 159 K HA -0.001 4.318 4.320 -0.002 0.000 0.208 159 K C -0.699 175.697 176.600 -0.339 0.000 1.048 159 K CA 1.164 57.150 56.287 -0.501 0.000 0.929 159 K CB -1.674 30.045 32.500 -1.302 0.000 0.713 159 K HN 0.203 nan 8.250 nan 0.000 0.439 160 P HA -0.154 nan 4.420 nan 0.000 0.215 160 P C 1.368 178.534 177.300 -0.223 0.000 1.163 160 P CA 1.371 64.325 63.100 -0.243 0.000 0.894 160 P CB -0.128 31.300 31.700 -0.454 0.000 0.791 161 F N -1.744 118.135 119.950 -0.119 0.000 2.234 161 F HA -0.090 4.435 4.527 -0.002 0.000 0.299 161 F C 2.197 177.970 175.800 -0.044 0.000 1.087 161 F CA 0.848 58.704 58.000 -0.241 0.000 1.340 161 F CB -1.355 37.420 39.000 -0.376 0.000 1.031 161 F HN -0.137 nan 8.300 nan 0.000 0.500 162 L N -1.065 120.214 121.223 0.093 0.000 2.044 162 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 162 L C 2.158 179.034 176.870 0.010 0.000 1.075 162 L CA 1.628 56.383 54.840 -0.142 0.000 0.747 162 L CB -1.096 40.756 42.059 -0.345 0.000 0.903 162 L HN 0.283 nan 8.230 nan 0.000 0.435 163 W N 0.186 121.452 121.300 -0.057 0.000 2.333 163 W HA -0.241 4.418 4.660 -0.002 0.000 0.316 163 W C 2.326 178.849 176.519 0.007 0.000 1.215 163 W CA 2.389 59.740 57.345 0.010 0.000 1.278 163 W CB -0.397 29.133 29.460 0.116 0.000 1.154 163 W HN 0.123 nan 8.180 nan 0.000 0.486 164 L N 0.452 121.814 121.223 0.232 0.000 2.043 164 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 164 L C 2.681 179.545 176.870 -0.010 0.000 1.075 164 L CA 1.635 56.520 54.840 0.074 0.000 0.752 164 L CB -1.483 40.668 42.059 0.153 0.000 0.891 164 L HN 0.146 nan 8.230 nan 0.000 0.432 165 A N 0.030 122.941 122.820 0.150 0.000 1.902 165 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 165 A C 2.380 179.926 177.584 -0.062 0.000 1.181 165 A CA 1.590 53.713 52.037 0.144 0.000 0.623 165 A CB -0.471 18.688 19.000 0.265 0.000 0.818 165 A HN 0.336 nan 8.150 nan 0.000 0.443 166 R N -0.495 119.915 120.500 -0.150 0.000 2.096 166 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 166 R C 2.047 178.179 176.300 -0.280 0.000 1.127 166 R CA 1.380 57.356 56.100 -0.207 0.000 0.968 166 R CB -0.162 29.995 30.300 -0.239 0.000 0.861 166 R HN 0.315 nan 8.270 nan 0.000 0.440 167 K N 0.725 120.865 120.400 -0.434 0.000 2.062 167 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 167 K C 2.165 178.593 176.600 -0.286 0.000 1.051 167 K CA 1.112 57.136 56.287 -0.438 0.000 0.941 167 K CB -0.282 31.814 32.500 -0.672 0.000 0.719 167 K HN 0.206 nan 8.250 nan 0.000 0.440 168 L N 0.737 121.783 121.223 -0.295 0.000 2.027 168 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 168 L C 2.309 179.076 176.870 -0.172 0.000 1.074 168 L CA 0.755 55.405 54.840 -0.316 0.000 0.745 168 L CB -0.381 41.262 42.059 -0.692 0.000 0.898 168 L HN 0.043 nan 8.230 nan 0.000 0.433 169 I N -0.118 120.389 120.570 -0.105 0.000 2.439 169 I HA -0.052 4.117 4.170 -0.002 0.000 0.251 169 I C 1.639 177.736 176.117 -0.033 0.000 1.139 169 I CA 1.365 62.663 61.300 -0.004 0.000 1.438 169 I CB -1.441 36.579 38.000 0.033 0.000 1.085 169 I HN 0.507 nan 8.210 nan 0.000 0.427 170 G N 1.716 110.469 108.800 -0.079 0.000 2.142 170 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.225 170 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.225 170 G C -0.075 174.788 174.900 -0.061 0.000 1.015 170 G CA 0.242 45.297 45.100 -0.074 0.000 0.716 170 G HN 0.412 nan 8.290 nan 0.000 0.508 171 D N -0.132 120.228 120.400 -0.067 0.000 2.440 171 D HA 0.494 5.132 4.640 -0.002 0.000 0.252 171 D C -1.284 174.973 176.300 -0.072 0.000 1.180 171 D CA -1.948 52.020 54.000 -0.053 0.000 0.894 171 D CB 1.695 42.475 40.800 -0.034 0.000 1.111 171 D HN 0.031 nan 8.370 nan 0.000 0.544 172 P HA -0.011 nan 4.420 nan 0.000 0.226 172 P C -0.081 177.189 177.300 -0.050 0.000 1.146 172 P CA 0.889 63.950 63.100 -0.065 0.000 0.773 172 P CB 0.257 31.932 31.700 -0.042 0.000 0.772 173 N N -1.714 116.959 118.700 -0.045 0.000 2.235 173 N HA 0.131 4.869 4.740 -0.002 0.000 0.231 173 N C -0.160 175.320 175.510 -0.050 0.000 1.177 173 N CA -0.370 52.656 53.050 -0.039 0.000 0.874 173 N CB -0.043 38.431 38.487 -0.022 0.000 1.097 173 N HN 0.030 nan 8.380 nan 0.000 0.518 174 L N 2.105 123.288 121.223 -0.067 0.000 2.483 174 L HA 0.152 4.491 4.340 -0.002 0.000 0.276 174 L C 0.293 177.085 176.870 -0.130 0.000 1.213 174 L CA 0.362 55.159 54.840 -0.072 0.000 0.843 174 L CB 0.358 42.375 42.059 -0.069 0.000 1.107 174 L HN 0.318 nan 8.230 nan 0.000 0.487 175 E N 2.747 122.882 120.200 -0.109 0.000 2.390 175 E HA 0.394 4.743 4.350 -0.002 0.000 0.277 175 E C -1.409 175.165 176.600 -0.044 0.000 0.939 175 E CA -0.883 55.418 56.400 -0.165 0.000 0.769 175 E CB 0.776 30.436 29.700 -0.067 0.000 1.251 175 E HN 0.272 nan 8.360 nan 0.000 0.450 176 F N 1.094 121.062 119.950 0.030 0.000 2.471 176 F HA 0.392 4.918 4.527 -0.002 0.000 0.353 176 F C 0.542 176.389 175.800 0.078 0.000 1.113 176 F CA -0.507 57.532 58.000 0.064 0.000 1.262 176 F CB 1.409 40.435 39.000 0.043 0.000 1.146 176 F HN 0.427 nan 8.300 nan 0.000 0.578 177 V N -0.140 119.967 119.914 0.322 0.000 2.971 177 V HA 0.874 4.993 4.120 -0.002 0.000 0.309 177 V C 0.264 176.444 176.094 0.145 0.000 1.130 177 V CA -0.919 61.496 62.300 0.192 0.000 0.964 177 V CB 0.817 32.728 31.823 0.146 0.000 1.029 177 V HN 1.239 nan 8.190 nan 0.000 0.427 178 A N 3.438 126.306 122.820 0.080 0.000 4.963 178 A HA -0.218 4.101 4.320 -0.002 0.000 0.470 178 A C 0.819 178.381 177.584 -0.036 0.000 1.461 178 A CA 3.481 55.529 52.037 0.018 0.000 1.313 178 A CB -1.100 17.896 19.000 -0.006 0.000 1.484 178 A HN 2.783 nan 8.150 nan 0.000 0.547 179 M N -3.035 116.472 119.600 -0.156 0.000 2.326 179 M HA 0.167 4.646 4.480 -0.002 0.000 0.158 179 M C -3.065 173.058 176.300 -0.294 0.000 0.750 179 M CA -0.498 54.562 55.300 -0.400 0.000 0.834 179 M CB -0.134 32.325 32.600 -0.234 0.000 2.013 179 M HN 0.453 nan 8.290 nan 0.000 0.578 180 P HA 0.214 nan 4.420 nan 0.000 0.260 180 P C -0.774 176.454 177.300 -0.120 0.000 1.172 180 P CA 0.284 63.284 63.100 -0.167 0.000 0.760 180 P CB 0.596 32.217 31.700 -0.132 0.000 0.773 181 A N 4.434 127.208 122.820 -0.076 0.000 3.000 181 A HA 0.313 4.632 4.320 -0.002 0.000 0.315 181 A C 0.056 177.616 177.584 -0.040 0.000 1.434 181 A CA -0.485 51.519 52.037 -0.056 0.000 1.108 181 A CB -0.829 18.144 19.000 -0.044 0.000 1.171 181 A HN 0.395 nan 8.150 nan 0.000 0.524 182 L N 0.843 122.043 121.223 -0.038 0.000 2.489 182 L HA 0.196 4.535 4.340 -0.002 0.000 0.285 182 L C 1.196 178.053 176.870 -0.023 0.000 1.259 182 L CA 0.906 55.731 54.840 -0.026 0.000 0.828 182 L CB 0.005 42.051 42.059 -0.022 0.000 1.094 182 L HN 0.627 nan 8.230 nan 0.000 0.524 183 A N 1.809 124.619 122.820 -0.018 0.000 2.401 183 A HA 0.595 4.914 4.320 -0.002 0.000 0.259 183 A C -1.981 175.593 177.584 -0.016 0.000 1.103 183 A CA -1.043 50.984 52.037 -0.016 0.000 0.789 183 A CB -0.777 18.214 19.000 -0.013 0.000 1.035 183 A HN 0.643 nan 8.150 nan 0.000 0.491 184 P HA 0.436 nan 4.420 nan 0.000 0.272 184 P C -2.306 174.986 177.300 -0.014 0.000 1.240 184 P CA -0.762 62.328 63.100 -0.016 0.000 0.791 184 P CB -0.341 31.348 31.700 -0.018 0.000 0.978 185 P HA 0.029 nan 4.420 nan 0.000 0.272 185 P C 0.654 177.948 177.300 -0.010 0.000 1.240 185 P CA -0.255 62.839 63.100 -0.010 0.000 0.791 185 P CB 0.411 32.106 31.700 -0.007 0.000 0.978 186 E N 0.563 120.758 120.200 -0.008 0.000 2.054 186 E HA -0.198 4.150 4.350 -0.002 0.000 0.225 186 E C -0.042 176.551 176.600 -0.011 0.000 1.048 186 E CA 1.304 57.699 56.400 -0.008 0.000 0.899 186 E CB -1.335 28.363 29.700 -0.005 0.000 0.801 186 E HN 0.086 nan 8.360 nan 0.000 0.495 187 V N -0.520 119.389 119.914 -0.009 0.000 3.906 187 V HA -0.142 3.977 4.120 -0.002 0.000 0.429 187 V C 0.114 176.201 176.094 -0.012 0.000 0.673 187 V CA 0.487 62.779 62.300 -0.013 0.000 1.832 187 V CB -1.698 30.110 31.823 -0.025 0.000 2.254 187 V HN 0.336 nan 8.190 nan 0.000 0.488 188 V N 3.921 123.833 119.914 -0.003 0.000 5.356 188 V HA 0.577 4.695 4.120 -0.002 0.000 0.145 188 V C 1.115 177.214 176.094 0.008 0.000 0.911 188 V CA 0.336 62.636 62.300 -0.000 0.000 1.415 188 V CB 0.362 32.187 31.823 0.003 0.000 2.421 188 V HN 1.392 nan 8.190 nan 0.000 0.351 189 M N 0.874 120.484 119.600 0.017 0.000 7.319 189 M HA -0.299 4.180 4.480 -0.002 0.000 0.290 189 M C 0.310 176.633 176.300 0.038 0.000 0.480 189 M CA 1.927 57.246 55.300 0.032 0.000 1.311 189 M CB -1.087 31.541 32.600 0.048 0.000 0.421 189 M HN 0.736 nan 8.290 nan 0.000 0.257 190 D N -2.097 118.338 120.400 0.058 0.000 3.320 190 D HA 0.103 4.742 4.640 -0.002 0.000 0.607 190 D C -1.949 174.390 176.300 0.065 0.000 0.353 190 D CA 0.883 54.924 54.000 0.068 0.000 1.055 190 D CB -1.452 39.371 40.800 0.039 0.000 1.333 190 D HN 0.521 nan 8.370 nan 0.000 0.266 191 P HA -0.077 nan 4.420 nan 0.000 0.220 191 P C 1.060 178.376 177.300 0.027 0.000 0.963 191 P CA 2.730 65.847 63.100 0.029 0.000 1.015 191 P CB -0.201 31.511 31.700 0.020 0.000 0.609 192 A N -1.760 121.069 122.820 0.014 0.000 2.172 192 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 192 A C 1.978 179.554 177.584 -0.013 0.000 1.154 192 A CA 1.230 53.265 52.037 -0.003 0.000 0.701 192 A CB -1.455 17.538 19.000 -0.012 0.000 0.789 192 A HN 0.141 nan 8.150 nan 0.000 0.465 193 L N -0.575 120.661 121.223 0.022 0.000 2.109 193 L HA 0.103 4.442 4.340 -0.002 0.000 0.207 193 L C 2.056 178.970 176.870 0.073 0.000 1.086 193 L CA 1.077 55.939 54.840 0.037 0.000 0.760 193 L CB -1.031 41.114 42.059 0.144 0.000 0.910 193 L HN 0.322 nan 8.230 nan 0.000 0.437 194 A N -0.680 122.235 122.820 0.159 0.000 2.227 194 A HA 0.455 4.774 4.320 -0.002 0.000 0.279 194 A C 1.554 179.206 177.584 0.114 0.000 1.367 194 A CA 0.660 52.842 52.037 0.242 0.000 0.824 194 A CB -0.618 18.470 19.000 0.146 0.000 1.214 194 A HN 0.519 nan 8.150 nan 0.000 0.514 195 A N -2.730 120.167 122.820 0.128 0.000 4.284 195 A HA -0.384 3.935 4.320 -0.002 0.000 0.318 195 A C 1.496 179.116 177.584 0.060 0.000 1.954 195 A CA 2.958 55.034 52.037 0.066 0.000 0.810 195 A CB -2.181 16.826 19.000 0.012 0.000 1.361 195 A HN 2.054 nan 8.150 nan 0.000 0.492 196 Q N 0.140 119.922 119.800 -0.030 0.000 2.592 196 Q HA -0.089 4.250 4.340 -0.002 0.000 0.219 196 Q C 1.193 177.204 176.000 0.017 0.000 0.984 196 Q CA 2.614 58.392 55.803 -0.041 0.000 0.911 196 Q CB -0.853 27.810 28.738 -0.125 0.000 0.962 196 Q HN 0.863 nan 8.270 nan 0.000 0.532 197 Y N 1.381 121.715 120.300 0.056 0.000 2.130 197 Y HA -0.076 4.473 4.550 -0.002 0.000 0.287 197 Y C 1.965 177.897 175.900 0.054 0.000 1.124 197 Y CA 1.489 59.617 58.100 0.047 0.000 1.118 197 Y CB -0.297 38.177 38.460 0.025 0.000 0.994 197 Y HN 0.254 nan 8.280 nan 0.000 0.497 198 E N -1.116 119.223 120.200 0.232 0.000 2.273 198 E HA -0.323 4.026 4.350 -0.002 0.000 0.198 198 E C 1.804 178.483 176.600 0.132 0.000 1.002 198 E CA 1.377 57.861 56.400 0.140 0.000 0.828 198 E CB -0.320 29.444 29.700 0.107 0.000 0.747 198 E HN 0.533 nan 8.360 nan 0.000 0.491 199 H N 1.428 120.528 119.070 0.050 0.000 2.352 199 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 199 H C 1.145 176.489 175.328 0.027 0.000 1.097 199 H CA 2.246 58.309 56.048 0.025 0.000 1.311 199 H CB -0.012 29.753 29.762 0.005 0.000 1.377 199 H HN 0.133 nan 8.280 nan 0.000 0.504 200 D N -0.189 120.171 120.400 -0.066 0.000 2.137 200 D HA -0.073 4.565 4.640 -0.002 0.000 0.202 200 D C 2.133 178.398 176.300 -0.058 0.000 0.970 200 D CA 0.797 54.725 54.000 -0.119 0.000 0.837 200 D CB -0.372 40.425 40.800 -0.005 0.000 0.981 200 D HN 0.275 nan 8.370 nan 0.000 0.475 201 L N 1.235 122.462 121.223 0.007 0.000 2.197 201 L HA -0.211 4.128 4.340 -0.002 0.000 0.215 201 L C 1.530 178.392 176.870 -0.015 0.000 1.095 201 L CA 1.774 56.617 54.840 0.006 0.000 0.764 201 L CB -0.383 41.691 42.059 0.026 0.000 0.897 201 L HN 0.064 nan 8.230 nan 0.000 0.436 202 E N -1.337 118.846 120.200 -0.028 0.000 2.060 202 E HA -0.086 4.263 4.350 -0.002 0.000 0.189 202 E C 1.962 178.532 176.600 -0.051 0.000 0.974 202 E CA 1.112 57.494 56.400 -0.030 0.000 0.808 202 E CB -0.144 29.544 29.700 -0.020 0.000 0.768 202 E HN 0.374 nan 8.360 nan 0.000 0.453 203 V N 1.131 120.988 119.914 -0.094 0.000 3.140 203 V HA -0.202 3.917 4.120 -0.002 0.000 0.269 203 V C 1.733 177.792 176.094 -0.058 0.000 1.149 203 V CA 1.612 63.855 62.300 -0.096 0.000 1.162 203 V CB -0.721 31.007 31.823 -0.157 0.000 0.756 203 V HN 0.294 nan 8.190 nan 0.000 0.523 204 A N 0.417 123.211 122.820 -0.044 0.000 1.999 204 A HA 0.018 4.337 4.320 -0.002 0.000 0.200 204 A C 2.117 179.688 177.584 -0.021 0.000 1.363 204 A CA 0.521 52.541 52.037 -0.029 0.000 0.844 204 A CB -0.088 18.898 19.000 -0.023 0.000 0.954 204 A HN 0.568 nan 8.150 nan 0.000 0.481 205 Q N 0.721 120.510 119.800 -0.019 0.000 2.515 205 Q HA -0.076 4.263 4.340 -0.002 0.000 0.212 205 Q C 1.288 177.280 176.000 -0.013 0.000 0.970 205 Q CA 1.684 57.479 55.803 -0.014 0.000 0.941 205 Q CB -0.550 28.181 28.738 -0.011 0.000 0.998 205 Q HN 0.611 nan 8.270 nan 0.000 0.518 206 T N -2.919 111.625 114.554 -0.017 0.000 3.056 206 T HA 0.053 4.402 4.350 -0.002 0.000 0.241 206 T C 0.933 175.625 174.700 -0.013 0.000 1.006 206 T CA 0.403 62.494 62.100 -0.014 0.000 1.115 206 T CB -0.458 68.400 68.868 -0.017 0.000 0.939 206 T HN 0.136 nan 8.240 nan 0.000 0.462 207 T N 3.783 118.327 114.554 -0.016 0.000 2.765 207 T HA 0.574 4.923 4.350 -0.002 0.000 0.284 207 T C 0.631 175.325 174.700 -0.011 0.000 0.946 207 T CA -0.122 61.969 62.100 -0.014 0.000 1.185 207 T CB 0.124 68.982 68.868 -0.016 0.000 0.887 207 T HN 0.672 nan 8.240 nan 0.000 0.532 208 A N 4.741 127.556 122.820 -0.008 0.000 2.475 208 A HA 0.401 4.720 4.320 -0.002 0.000 0.239 208 A C 0.375 177.955 177.584 -0.006 0.000 1.087 208 A CA -0.385 51.648 52.037 -0.006 0.000 0.779 208 A CB 0.133 19.130 19.000 -0.005 0.000 1.036 208 A HN 0.737 nan 8.150 nan 0.000 0.506 209 L N 1.234 122.454 121.223 -0.006 0.000 2.309 209 L HA 0.335 4.674 4.340 -0.002 0.000 0.282 209 L C -2.017 174.852 176.870 -0.003 0.000 1.036 209 L CA -1.355 53.482 54.840 -0.005 0.000 0.806 209 L CB 0.750 42.804 42.059 -0.008 0.000 1.220 209 L HN 0.491 nan 8.230 nan 0.000 0.429 210 P HA -0.014 nan 4.420 nan 0.000 0.252 210 P C -0.544 176.756 177.300 -0.001 0.000 1.183 210 P CA -0.144 62.959 63.100 0.005 0.000 0.973 210 P CB -0.114 31.596 31.700 0.016 0.000 0.990 211 D N 2.996 123.394 120.400 -0.003 0.000 2.385 211 D HA -0.061 4.578 4.640 -0.002 0.000 0.260 211 D C 0.196 176.489 176.300 -0.012 0.000 1.326 211 D CA 0.090 54.085 54.000 -0.008 0.000 1.023 211 D CB 0.608 41.404 40.800 -0.007 0.000 1.083 211 D HN 0.425 nan 8.370 nan 0.000 0.517 212 E N 1.019 121.208 120.200 -0.018 0.000 2.473 212 E HA 0.017 4.366 4.350 -0.002 0.000 0.204 212 E C 0.079 176.658 176.600 -0.035 0.000 0.994 212 E CA -0.371 56.012 56.400 -0.028 0.000 0.945 212 E CB 0.624 30.302 29.700 -0.038 0.000 0.990 212 E HN 0.463 nan 8.360 nan 0.000 0.493 213 D N 0.000 120.382 120.400 -0.030 0.000 6.856 213 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 213 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 213 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683