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 3pm6_1_B DATA FIRST_RESID 4 DATA SEQUENCE PSLKSNRALP LLTFARTHSF AIPAICVYNL EGILAIIRAA EHKRSPAMIL DATA SEQUENCE LFPWAIQYAD SLLVRTAASA CRAASVPITL HLDHAQDPEI IKRAADLSRS DATA SEQUENCE XXXEPGFDSI MVDMSHFSKE ENLRLTRELV AYCNARGIAT EAEPGXXXXX DATA SEQUENCE XXXXXXXXXX XXVLTTPEES EEFVATGINW LAPAFGNXXX XXXXXXXXLD DATA SEQUENCE YERLQRINEA VGERVGLVLH GADPFTKEIF EKCIERGVAK VNVNRAVNNE DATA SEQUENCE YVKVMREKAG SLPITRLHEE VTNAMQAAVE KIMDMIDSTG KAEFM 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.003 0.000 1.155 4 P CA 0.000 63.101 63.100 0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 S N 0.410 116.105 115.700 -0.010 0.000 2.507 5 S HA 0.039 4.507 4.470 -0.003 0.000 0.235 5 S C 1.431 176.025 174.600 -0.010 0.000 0.988 5 S CA 0.795 58.987 58.200 -0.014 0.000 0.944 5 S CB -0.690 62.496 63.200 -0.024 0.000 0.762 5 S HN 0.284 nan 8.310 nan 0.000 0.526 6 L N 0.004 121.224 121.223 -0.006 0.000 2.700 6 L HA 0.349 4.687 4.340 -0.003 0.000 0.234 6 L C 2.637 179.516 176.870 0.016 0.000 1.156 6 L CA 0.351 55.191 54.840 0.001 0.000 0.946 6 L CB -0.419 41.635 42.059 -0.008 0.000 1.216 6 L HN 0.395 nan 8.230 nan 0.000 0.493 7 K N 0.531 120.940 120.400 0.015 0.000 2.147 7 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 7 K C 1.983 178.599 176.600 0.027 0.000 1.049 7 K CA 1.816 58.116 56.287 0.022 0.000 0.936 7 K CB -0.700 31.810 32.500 0.016 0.000 0.722 7 K HN 0.506 nan 8.250 nan 0.000 0.446 8 S N -0.320 115.394 115.700 0.023 0.000 2.557 8 S HA 0.081 4.549 4.470 -0.003 0.000 0.223 8 S C 0.429 175.050 174.600 0.034 0.000 0.969 8 S CA -0.467 57.749 58.200 0.025 0.000 0.927 8 S CB -0.477 62.733 63.200 0.017 0.000 0.806 8 S HN 0.527 nan 8.310 nan 0.000 0.489 9 N N 2.175 120.899 118.700 0.040 0.000 2.440 9 N HA 0.061 4.799 4.740 -0.003 0.000 0.265 9 N C 0.773 176.328 175.510 0.076 0.000 1.239 9 N CA 0.078 53.160 53.050 0.054 0.000 0.909 9 N CB 0.548 39.065 38.487 0.050 0.000 1.066 9 N HN 0.428 nan 8.380 nan 0.000 0.474 10 R N 3.007 123.554 120.500 0.079 0.000 2.193 10 R HA -0.011 4.327 4.340 -0.003 0.000 0.213 10 R C 1.762 178.136 176.300 0.123 0.000 1.055 10 R CA 1.079 57.228 56.100 0.081 0.000 0.995 10 R CB 0.029 30.366 30.300 0.062 0.000 0.893 10 R HN 0.578 nan 8.270 nan 0.000 0.459 11 A N 1.279 124.209 122.820 0.182 0.000 1.970 11 A HA 0.002 4.320 4.320 -0.003 0.000 0.216 11 A C 2.095 179.906 177.584 0.378 0.000 1.170 11 A CA 0.666 52.883 52.037 0.300 0.000 0.645 11 A CB -0.269 18.998 19.000 0.446 0.000 0.816 11 A HN 0.128 nan 8.150 nan 0.000 0.447 12 L N -0.475 120.950 121.223 0.337 0.000 2.046 12 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 12 L C -0.499 176.512 176.870 0.236 0.000 1.077 12 L CA 1.424 56.481 54.840 0.362 0.000 0.747 12 L CB -1.608 40.594 42.059 0.239 0.000 0.896 12 L HN 0.226 nan 8.230 nan 0.000 0.432 13 P HA -0.154 nan 4.420 nan 0.000 0.219 13 P C 1.727 179.107 177.300 0.134 0.000 1.146 13 P CA 0.981 64.164 63.100 0.138 0.000 0.808 13 P CB 0.098 31.855 31.700 0.095 0.000 0.779 14 L N -1.612 119.665 121.223 0.091 0.000 1.989 14 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 14 L C 2.295 179.155 176.870 -0.017 0.000 1.071 14 L CA 1.920 56.786 54.840 0.043 0.000 0.749 14 L CB -1.657 40.399 42.059 -0.006 0.000 0.890 14 L HN -0.067 nan 8.230 nan 0.000 0.431 15 L N -1.189 119.964 121.223 -0.116 0.000 2.109 15 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 15 L C 2.654 179.456 176.870 -0.113 0.000 1.086 15 L CA 2.009 56.702 54.840 -0.245 0.000 0.760 15 L CB -1.101 40.647 42.059 -0.518 0.000 0.910 15 L HN 0.534 nan 8.230 nan 0.000 0.437 16 T N -3.581 110.985 114.554 0.021 0.000 2.821 16 T HA -0.248 4.100 4.350 -0.003 0.000 0.267 16 T C 1.889 176.636 174.700 0.077 0.000 1.046 16 T CA 1.168 63.301 62.100 0.055 0.000 1.139 16 T CB -0.860 68.076 68.868 0.113 0.000 0.871 16 T HN 0.187 nan 8.240 nan 0.000 0.454 17 F N 2.517 122.469 119.950 0.003 0.000 2.113 17 F HA 0.213 4.738 4.527 -0.003 0.000 0.297 17 F C 2.716 178.508 175.800 -0.014 0.000 1.103 17 F CA 0.914 58.964 58.000 0.085 0.000 1.248 17 F CB -0.774 38.283 39.000 0.096 0.000 0.999 17 F HN 0.259 nan 8.300 nan 0.000 0.475 18 A N 0.723 123.409 122.820 -0.223 0.000 1.908 18 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 18 A C 2.375 179.619 177.584 -0.567 0.000 1.181 18 A CA 2.673 54.117 52.037 -0.988 0.000 0.627 18 A CB -1.491 16.919 19.000 -0.983 0.000 0.818 18 A HN 0.435 nan 8.150 nan 0.000 0.445 19 R N -0.411 119.900 120.500 -0.316 0.000 2.096 19 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 19 R C 2.295 178.475 176.300 -0.200 0.000 1.127 19 R CA 2.497 58.469 56.100 -0.213 0.000 0.968 19 R CB -2.241 27.975 30.300 -0.140 0.000 0.861 19 R HN 0.852 nan 8.270 nan 0.000 0.440 20 T N -2.936 111.486 114.554 -0.221 0.000 3.055 20 T HA -0.012 4.336 4.350 -0.003 0.000 0.265 20 T C 0.961 175.326 174.700 -0.558 0.000 1.111 20 T CA 1.251 63.152 62.100 -0.332 0.000 1.118 20 T CB -0.125 68.546 68.868 -0.328 0.000 0.909 20 T HN 0.726 nan 8.240 nan 0.000 0.501 21 H N 0.764 119.650 119.070 -0.308 0.000 2.486 21 H HA 0.514 5.068 4.556 -0.004 0.000 0.284 21 H C 0.380 175.732 175.328 0.040 0.000 1.103 21 H CA -0.457 55.493 56.048 -0.164 0.000 1.089 21 H CB 0.135 29.762 29.762 -0.225 0.000 1.603 21 H HN 0.147 nan 8.280 nan 0.000 0.557 22 S N 0.680 116.376 115.700 -0.008 0.000 3.631 22 S HA -0.224 4.244 4.470 -0.003 0.000 0.366 22 S C -0.272 174.428 174.600 0.166 0.000 0.993 22 S CA 1.105 59.319 58.200 0.023 0.000 1.167 22 S CB -1.956 61.251 63.200 0.012 0.000 0.909 22 S HN 0.634 nan 8.310 nan 0.000 0.478 23 F N -2.026 117.922 119.950 -0.003 0.000 2.790 23 F HA 0.971 5.495 4.527 -0.005 0.000 0.337 23 F C -0.442 175.348 175.800 -0.015 0.000 1.163 23 F CA -1.048 56.953 58.000 0.002 0.000 0.997 23 F CB 0.805 39.819 39.000 0.025 0.000 1.437 23 F HN 0.144 nan 8.300 nan 0.000 0.512 24 A N 1.194 124.042 122.820 0.047 0.000 2.435 24 A HA 0.736 5.053 4.320 -0.003 0.000 0.304 24 A C -1.232 176.355 177.584 0.005 0.000 1.064 24 A CA -0.806 51.160 52.037 -0.120 0.000 0.727 24 A CB 1.010 19.955 19.000 -0.092 0.000 1.284 24 A HN 0.640 nan 8.150 nan 0.000 0.415 25 I N 2.926 123.428 120.570 -0.114 0.000 2.496 25 I HA 0.237 4.405 4.170 -0.003 0.000 0.285 25 I C -2.102 173.960 176.117 -0.092 0.000 1.080 25 I CA -1.981 59.291 61.300 -0.047 0.000 1.404 25 I CB 0.570 38.484 38.000 -0.142 0.000 1.403 25 I HN 0.344 nan 8.210 nan 0.000 0.539 26 P HA 0.260 nan 4.420 nan 0.000 0.282 26 P C -0.935 176.306 177.300 -0.098 0.000 1.274 26 P CA -0.447 62.597 63.100 -0.094 0.000 0.770 26 P CB 1.117 32.779 31.700 -0.064 0.000 0.867 27 A N 5.953 128.696 122.820 -0.128 0.000 2.293 27 A HA 0.556 4.874 4.320 -0.003 0.000 0.312 27 A C -0.233 177.287 177.584 -0.107 0.000 1.309 27 A CA -0.660 51.296 52.037 -0.135 0.000 0.839 27 A CB 0.222 19.092 19.000 -0.217 0.000 1.155 27 A HN 0.372 nan 8.150 nan 0.000 0.501 28 I N 2.261 122.788 120.570 -0.071 0.000 2.330 28 I HA 0.195 4.363 4.170 -0.003 0.000 0.289 28 I C -0.053 176.021 176.117 -0.071 0.000 1.001 28 I CA -0.509 60.760 61.300 -0.053 0.000 1.193 28 I CB 0.576 38.563 38.000 -0.023 0.000 1.345 28 I HN 0.482 nan 8.210 nan 0.000 0.461 29 C N 7.119 126.360 119.300 -0.097 0.000 2.648 29 C HA 0.416 4.874 4.460 -0.003 0.000 0.415 29 C C 0.929 175.813 174.990 -0.176 0.000 1.366 29 C CA -0.471 58.436 59.018 -0.184 0.000 1.756 29 C CB -0.445 27.203 27.740 -0.152 0.000 2.549 29 C HN 0.642 nan 8.230 nan 0.000 0.597 30 V N 1.907 121.676 119.914 -0.243 0.000 3.102 30 V HA 0.611 4.729 4.120 -0.003 0.000 0.312 30 V C -0.927 174.987 176.094 -0.300 0.000 1.135 30 V CA -0.728 61.459 62.300 -0.188 0.000 1.022 30 V CB 1.723 33.530 31.823 -0.027 0.000 1.056 30 V HN 0.728 nan 8.190 nan 0.000 0.436 31 Y N 1.375 121.728 120.300 0.088 0.000 2.527 31 Y HA 0.431 4.979 4.550 -0.004 0.000 0.247 31 Y C 0.524 176.553 175.900 0.214 0.000 1.138 31 Y CA -0.173 58.028 58.100 0.169 0.000 1.228 31 Y CB 0.500 38.889 38.460 -0.120 0.000 1.252 31 Y HN 0.993 nan 8.280 nan 0.000 0.531 32 N N -2.606 116.224 118.700 0.218 0.000 2.927 32 N HA 0.187 4.925 4.740 -0.003 0.000 0.248 32 N C -0.292 175.291 175.510 0.121 0.000 1.443 32 N CA -0.660 52.497 53.050 0.178 0.000 0.870 32 N CB 0.368 38.922 38.487 0.111 0.000 1.444 32 N HN -0.238 nan 8.380 nan 0.000 0.519 33 L N 0.448 121.735 121.223 0.106 0.000 2.081 33 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 33 L C 1.793 178.703 176.870 0.067 0.000 1.080 33 L CA 1.895 56.773 54.840 0.064 0.000 0.754 33 L CB -1.181 40.895 42.059 0.029 0.000 0.893 33 L HN 0.739 nan 8.230 nan 0.000 0.433 34 E N -1.053 119.209 120.200 0.104 0.000 2.118 34 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 34 E C 2.228 178.900 176.600 0.121 0.000 0.992 34 E CA 1.204 57.688 56.400 0.141 0.000 0.804 34 E CB -0.645 29.216 29.700 0.268 0.000 0.741 34 E HN 0.526 nan 8.360 nan 0.000 0.458 35 G N 0.694 109.556 108.800 0.104 0.000 2.404 35 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.215 35 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.215 35 G C 1.619 176.553 174.900 0.056 0.000 1.174 35 G CA 0.718 45.865 45.100 0.079 0.000 0.780 35 G HN 0.149 nan 8.290 nan 0.000 0.537 36 I N 0.370 120.969 120.570 0.048 0.000 2.127 36 I HA -0.196 3.972 4.170 -0.003 0.000 0.241 36 I C 2.769 178.903 176.117 0.029 0.000 1.075 36 I CA 0.847 62.166 61.300 0.031 0.000 1.334 36 I CB -0.249 37.765 38.000 0.024 0.000 1.040 36 I HN 0.120 nan 8.210 nan 0.000 0.405 37 L N 0.287 121.531 121.223 0.036 0.000 2.012 37 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 37 L C 2.832 179.724 176.870 0.037 0.000 1.073 37 L CA 1.510 56.369 54.840 0.033 0.000 0.748 37 L CB -0.664 41.417 42.059 0.037 0.000 0.891 37 L HN 0.284 nan 8.230 nan 0.000 0.431 38 A N 0.215 123.066 122.820 0.051 0.000 1.877 38 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 38 A C 2.180 179.790 177.584 0.043 0.000 1.186 38 A CA 1.714 53.783 52.037 0.053 0.000 0.620 38 A CB -0.739 18.305 19.000 0.072 0.000 0.822 38 A HN 0.362 nan 8.150 nan 0.000 0.443 39 I N -0.295 120.297 120.570 0.037 0.000 2.163 39 I HA -0.284 3.884 4.170 -0.003 0.000 0.243 39 I C 2.328 178.459 176.117 0.023 0.000 1.085 39 I CA 1.491 62.807 61.300 0.026 0.000 1.347 39 I CB -0.317 37.693 38.000 0.017 0.000 1.044 39 I HN 0.319 nan 8.210 nan 0.000 0.408 40 I N 0.188 120.771 120.570 0.021 0.000 2.252 40 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 40 I C 2.714 178.845 176.117 0.023 0.000 1.102 40 I CA 1.262 62.572 61.300 0.016 0.000 1.385 40 I CB -0.370 37.636 38.000 0.010 0.000 1.064 40 I HN 0.172 nan 8.210 nan 0.000 0.414 41 R N 0.836 121.352 120.500 0.027 0.000 2.066 41 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 41 R C 2.512 178.853 176.300 0.068 0.000 1.131 41 R CA 1.442 57.561 56.100 0.032 0.000 0.955 41 R CB -0.535 29.774 30.300 0.016 0.000 0.851 41 R HN 0.326 nan 8.270 nan 0.000 0.432 42 A N 1.559 124.419 122.820 0.067 0.000 1.892 42 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 42 A C 2.416 180.041 177.584 0.068 0.000 1.188 42 A CA 1.983 54.073 52.037 0.088 0.000 0.631 42 A CB -0.804 18.232 19.000 0.060 0.000 0.822 42 A HN 0.422 nan 8.150 nan 0.000 0.447 43 A N -0.537 122.305 122.820 0.036 0.000 1.873 43 A HA -0.156 4.162 4.320 -0.003 0.000 0.215 43 A C 1.947 179.534 177.584 0.007 0.000 1.186 43 A CA 1.645 53.688 52.037 0.010 0.000 0.616 43 A CB -0.554 18.448 19.000 0.002 0.000 0.823 43 A HN 0.637 nan 8.150 nan 0.000 0.442 44 E N -1.469 118.747 120.200 0.026 0.000 2.106 44 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 44 E C 1.974 178.609 176.600 0.058 0.000 0.984 44 E CA 1.059 57.474 56.400 0.024 0.000 0.806 44 E CB -0.301 29.414 29.700 0.025 0.000 0.750 44 E HN 0.858 nan 8.360 nan 0.000 0.458 45 H N 0.423 119.479 119.070 -0.023 0.000 2.428 45 H HA 0.019 4.573 4.556 -0.003 0.000 0.296 45 H C 1.012 176.325 175.328 -0.025 0.000 1.062 45 H CA 0.773 56.809 56.048 -0.020 0.000 1.350 45 H CB 0.482 30.237 29.762 -0.010 0.000 1.403 45 H HN -0.110 nan 8.280 nan 0.000 0.533 46 K N 0.293 120.620 120.400 -0.122 0.000 2.397 46 K HA 0.077 4.395 4.320 -0.003 0.000 0.202 46 K C 0.721 177.245 176.600 -0.127 0.000 1.022 46 K CA 0.493 56.671 56.287 -0.181 0.000 1.141 46 K CB 0.334 32.763 32.500 -0.119 0.000 0.857 46 K HN 0.352 nan 8.250 nan 0.000 0.514 47 R N 1.319 121.757 120.500 -0.102 0.000 3.109 47 R HA -0.175 4.163 4.340 -0.003 0.000 0.241 47 R C 0.094 176.330 176.300 -0.106 0.000 0.882 47 R CA 1.178 57.216 56.100 -0.103 0.000 0.604 47 R CB -3.280 26.944 30.300 -0.126 0.000 1.040 47 R HN 0.321 nan 8.270 nan 0.000 0.480 48 S N 1.778 117.431 115.700 -0.079 0.000 2.513 48 S HA 0.857 5.325 4.470 -0.003 0.000 0.299 48 S C -2.615 171.961 174.600 -0.040 0.000 1.087 48 S CA -1.169 56.987 58.200 -0.072 0.000 1.012 48 S CB 2.095 65.261 63.200 -0.057 0.000 1.044 48 S HN 0.502 nan 8.310 nan 0.000 0.485 49 P HA 0.558 nan 4.420 nan 0.000 0.276 49 P C -1.146 176.167 177.300 0.020 0.000 1.252 49 P CA -0.358 62.749 63.100 0.011 0.000 0.802 49 P CB 1.034 32.770 31.700 0.059 0.000 1.035 50 A N 0.908 123.733 122.820 0.007 0.000 2.581 50 A HA 0.769 5.087 4.320 -0.003 0.000 0.290 50 A C -1.278 176.300 177.584 -0.011 0.000 1.119 50 A CA -0.705 51.329 52.037 -0.005 0.000 0.670 50 A CB 1.229 20.225 19.000 -0.006 0.000 1.280 50 A HN 0.458 nan 8.150 nan 0.000 0.425 51 M N 0.830 120.414 119.600 -0.026 0.000 2.464 51 M HA 0.521 4.999 4.480 -0.003 0.000 0.308 51 M C -1.195 175.103 176.300 -0.003 0.000 1.127 51 M CA -0.143 55.152 55.300 -0.009 0.000 0.913 51 M CB 2.055 34.632 32.600 -0.039 0.000 1.689 51 M HN 0.551 nan 8.290 nan 0.000 0.445 52 I N 3.377 123.963 120.570 0.027 0.000 2.336 52 I HA 0.375 4.543 4.170 -0.003 0.000 0.292 52 I C -1.140 175.012 176.117 0.058 0.000 0.991 52 I CA -0.741 60.571 61.300 0.021 0.000 1.227 52 I CB 1.148 39.158 38.000 0.017 0.000 1.366 52 I HN 0.412 nan 8.210 nan 0.000 0.466 53 L N 7.499 128.728 121.223 0.010 0.000 2.341 53 L HA 0.566 4.904 4.340 -0.003 0.000 0.278 53 L C -0.457 176.365 176.870 -0.079 0.000 1.005 53 L CA -0.147 54.696 54.840 0.006 0.000 0.818 53 L CB 1.606 43.620 42.059 -0.076 0.000 1.259 53 L HN 0.409 nan 8.230 nan 0.000 0.418 54 L N 2.421 123.646 121.223 0.002 0.000 2.333 54 L HA 0.576 4.914 4.340 -0.003 0.000 0.269 54 L C -0.781 176.050 176.870 -0.065 0.000 1.010 54 L CA -0.594 54.264 54.840 0.029 0.000 0.818 54 L CB 1.843 44.050 42.059 0.247 0.000 1.306 54 L HN 0.304 nan 8.230 nan 0.000 0.430 55 F N 1.240 121.276 119.950 0.143 0.000 2.378 55 F HA 0.358 4.883 4.527 -0.004 0.000 0.325 55 F C -1.317 174.620 175.800 0.228 0.000 1.097 55 F CA -1.526 56.585 58.000 0.185 0.000 1.079 55 F CB 0.454 39.595 39.000 0.235 0.000 1.240 55 F HN 0.304 nan 8.300 nan 0.000 0.519 56 P HA -0.240 nan 4.420 nan 0.000 0.217 56 P C 1.558 179.046 177.300 0.312 0.000 1.151 56 P CA 1.650 64.909 63.100 0.265 0.000 0.849 56 P CB -0.134 31.693 31.700 0.211 0.000 0.787 57 W N 0.904 122.331 121.300 0.212 0.000 2.308 57 W HA -0.296 4.362 4.660 -0.003 0.000 0.301 57 W C 2.236 178.900 176.519 0.241 0.000 1.220 57 W CA 2.314 59.773 57.345 0.190 0.000 1.240 57 W CB -0.885 28.669 29.460 0.158 0.000 1.142 57 W HN -0.099 nan 8.180 nan 0.000 0.521 58 A N 0.364 123.384 122.820 0.333 0.000 1.940 58 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 58 A C 1.967 179.512 177.584 -0.065 0.000 1.176 58 A CA 2.193 54.260 52.037 0.051 0.000 0.631 58 A CB -0.937 18.225 19.000 0.270 0.000 0.814 58 A HN 0.465 nan 8.150 nan 0.000 0.446 59 I N -0.941 119.651 120.570 0.037 0.000 2.406 59 I HA -0.236 3.932 4.170 -0.003 0.000 0.249 59 I C 2.703 178.784 176.117 -0.059 0.000 1.122 59 I CA 1.047 62.355 61.300 0.013 0.000 1.431 59 I CB -0.395 37.655 38.000 0.084 0.000 1.087 59 I HN 0.390 nan 8.210 nan 0.000 0.424 60 Q N -0.115 119.647 119.800 -0.062 0.000 2.077 60 Q HA -0.288 4.050 4.340 -0.003 0.000 0.206 60 Q C 2.131 178.038 176.000 -0.155 0.000 0.989 60 Q CA 2.342 58.100 55.803 -0.074 0.000 0.853 60 Q CB -0.354 28.372 28.738 -0.020 0.000 0.907 60 Q HN 0.576 nan 8.270 nan 0.000 0.418 61 Y N -0.599 119.384 120.300 -0.529 0.000 2.231 61 Y HA 0.127 4.675 4.550 -0.003 0.000 0.294 61 Y C 1.519 177.215 175.900 -0.341 0.000 1.120 61 Y CA 1.250 59.001 58.100 -0.582 0.000 1.141 61 Y CB 0.092 37.774 38.460 -1.297 0.000 1.022 61 Y HN -0.014 nan 8.280 nan 0.000 0.523 62 A N -0.462 122.095 122.820 -0.437 0.000 2.571 62 A HA 0.279 4.596 4.320 -0.003 0.000 0.274 62 A C 0.302 177.760 177.584 -0.210 0.000 1.196 62 A CA 0.294 52.082 52.037 -0.415 0.000 0.957 62 A CB -0.166 18.649 19.000 -0.308 0.000 1.150 62 A HN 0.522 nan 8.150 nan 0.000 0.539 63 D N 0.188 120.495 120.400 -0.155 0.000 3.608 63 D HA -0.266 4.372 4.640 -0.003 0.000 0.152 63 D C 1.365 177.635 176.300 -0.050 0.000 0.971 63 D CA 2.419 56.369 54.000 -0.082 0.000 1.072 63 D CB -1.280 39.473 40.800 -0.078 0.000 0.507 63 D HN 0.721 nan 8.370 nan 0.000 0.520 64 S N -0.051 115.624 115.700 -0.042 0.000 2.593 64 S HA 0.171 4.639 4.470 -0.003 0.000 0.217 64 S C 2.036 176.606 174.600 -0.050 0.000 0.966 64 S CA 0.041 58.223 58.200 -0.029 0.000 0.914 64 S CB -0.023 63.165 63.200 -0.020 0.000 0.776 64 S HN 0.407 nan 8.310 nan 0.000 0.523 65 L N 0.415 121.600 121.223 -0.063 0.000 2.023 65 L HA 0.071 4.409 4.340 -0.003 0.000 0.205 65 L C 2.493 179.335 176.870 -0.047 0.000 1.073 65 L CA 1.124 55.928 54.840 -0.061 0.000 0.745 65 L CB -0.458 41.555 42.059 -0.077 0.000 0.900 65 L HN 0.354 nan 8.230 nan 0.000 0.435 66 L N -0.909 120.296 121.223 -0.029 0.000 2.042 66 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 66 L C 2.495 179.335 176.870 -0.050 0.000 1.076 66 L CA 0.995 55.835 54.840 -0.000 0.000 0.749 66 L CB -0.432 41.665 42.059 0.064 0.000 0.893 66 L HN 0.082 nan 8.230 nan 0.000 0.432 67 V N -0.480 119.383 119.914 -0.085 0.000 2.255 67 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 67 V C 2.692 178.655 176.094 -0.219 0.000 1.051 67 V CA 1.671 63.831 62.300 -0.233 0.000 1.018 67 V CB -0.670 30.995 31.823 -0.265 0.000 0.641 67 V HN 0.423 nan 8.190 nan 0.000 0.445 68 R N -0.092 120.327 120.500 -0.134 0.000 2.075 68 R HA -0.083 4.255 4.340 -0.003 0.000 0.232 68 R C 2.387 178.636 176.300 -0.086 0.000 1.126 68 R CA 1.761 57.798 56.100 -0.106 0.000 0.963 68 R CB -1.422 28.836 30.300 -0.069 0.000 0.858 68 R HN 0.519 nan 8.270 nan 0.000 0.435 69 T N 1.432 115.945 114.554 -0.068 0.000 2.674 69 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 69 T C 1.897 176.566 174.700 -0.053 0.000 1.039 69 T CA 1.725 63.797 62.100 -0.048 0.000 1.150 69 T CB -0.283 68.567 68.868 -0.030 0.000 0.864 69 T HN 0.378 nan 8.240 nan 0.000 0.427 70 A N 1.428 124.208 122.820 -0.066 0.000 1.908 70 A HA 0.072 4.390 4.320 -0.003 0.000 0.218 70 A C 2.628 180.164 177.584 -0.080 0.000 1.181 70 A CA 2.032 54.029 52.037 -0.065 0.000 0.627 70 A CB -1.159 17.796 19.000 -0.075 0.000 0.818 70 A HN 0.519 nan 8.150 nan 0.000 0.445 71 A N 0.156 122.903 122.820 -0.122 0.000 1.865 71 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 71 A C 2.580 180.126 177.584 -0.064 0.000 1.191 71 A CA 2.662 54.632 52.037 -0.111 0.000 0.623 71 A CB -1.040 17.873 19.000 -0.146 0.000 0.826 71 A HN 1.088 nan 8.150 nan 0.000 0.444 72 S N -0.236 115.430 115.700 -0.057 0.000 2.406 72 S HA 0.169 4.637 4.470 -0.003 0.000 0.228 72 S C 2.080 176.663 174.600 -0.029 0.000 1.020 72 S CA 1.203 59.380 58.200 -0.038 0.000 0.965 72 S CB -0.518 62.661 63.200 -0.035 0.000 0.798 72 S HN 0.885 nan 8.310 nan 0.000 0.488 73 A N 1.071 123.873 122.820 -0.030 0.000 1.883 73 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 73 A C 2.519 180.092 177.584 -0.017 0.000 1.186 73 A CA 1.627 53.652 52.037 -0.020 0.000 0.624 73 A CB -1.583 17.407 19.000 -0.016 0.000 0.822 73 A HN 0.725 nan 8.150 nan 0.000 0.444 74 C N -1.116 118.172 119.300 -0.020 0.000 2.429 74 C HA -0.046 4.412 4.460 -0.003 0.000 0.277 74 C C 2.825 177.808 174.990 -0.012 0.000 1.262 74 C CA 1.061 60.072 59.018 -0.012 0.000 1.733 74 C CB -1.337 26.398 27.740 -0.009 0.000 2.010 74 C HN 0.588 nan 8.230 nan 0.000 0.483 75 R N 0.871 121.361 120.500 -0.016 0.000 2.148 75 R HA -0.010 4.328 4.340 -0.003 0.000 0.223 75 R C 2.121 178.412 176.300 -0.015 0.000 1.088 75 R CA 1.273 57.365 56.100 -0.014 0.000 0.985 75 R CB -0.278 30.013 30.300 -0.015 0.000 0.880 75 R HN 0.527 nan 8.270 nan 0.000 0.451 76 A N 1.001 123.811 122.820 -0.016 0.000 2.208 76 A HA 0.278 4.596 4.320 -0.003 0.000 0.209 76 A C 1.003 178.578 177.584 -0.015 0.000 1.161 76 A CA 0.272 52.300 52.037 -0.015 0.000 0.782 76 A CB 0.002 18.994 19.000 -0.015 0.000 0.816 76 A HN 0.299 nan 8.150 nan 0.000 0.477 77 A N 0.154 122.965 122.820 -0.015 0.000 2.406 77 A HA 0.420 4.738 4.320 -0.003 0.000 0.243 77 A C 1.385 178.957 177.584 -0.021 0.000 1.082 77 A CA 0.426 52.454 52.037 -0.015 0.000 0.786 77 A CB 0.138 19.131 19.000 -0.012 0.000 1.029 77 A HN 0.977 nan 8.150 nan 0.000 0.495 78 S N -0.621 115.065 115.700 -0.023 0.000 2.556 78 S HA 0.324 4.792 4.470 -0.003 0.000 0.216 78 S C 0.325 174.898 174.600 -0.045 0.000 0.970 78 S CA 0.402 58.582 58.200 -0.032 0.000 0.912 78 S CB -1.164 62.018 63.200 -0.030 0.000 0.790 78 S HN 1.740 nan 8.310 nan 0.000 0.504 79 V N -2.923 116.966 119.914 -0.042 0.000 3.001 79 V HA 0.727 4.845 4.120 -0.003 0.000 0.314 79 V C -3.374 172.694 176.094 -0.044 0.000 1.099 79 V CA -3.085 59.181 62.300 -0.055 0.000 0.989 79 V CB 1.023 32.814 31.823 -0.054 0.000 1.040 79 V HN -0.124 nan 8.190 nan 0.000 0.434 80 P HA 0.442 nan 4.420 nan 0.000 0.264 80 P C -0.810 176.482 177.300 -0.014 0.000 1.229 80 P CA 0.589 63.668 63.100 -0.035 0.000 0.780 80 P CB -0.091 31.579 31.700 -0.051 0.000 0.808 81 I N 2.842 123.410 120.570 -0.003 0.000 2.499 81 I HA 0.390 4.558 4.170 -0.003 0.000 0.288 81 I C 0.491 176.622 176.117 0.023 0.000 1.048 81 I CA -0.548 60.756 61.300 0.007 0.000 1.062 81 I CB 2.506 40.507 38.000 0.001 0.000 1.238 81 I HN 0.247 nan 8.210 nan 0.000 0.426 82 T N 3.028 117.608 114.554 0.044 0.000 2.910 82 T HA 0.791 5.139 4.350 -0.003 0.000 0.287 82 T C -1.018 173.743 174.700 0.101 0.000 1.050 82 T CA -0.846 61.301 62.100 0.078 0.000 1.011 82 T CB 2.303 71.247 68.868 0.126 0.000 1.195 82 T HN 0.346 nan 8.240 nan 0.000 0.540 83 L N 1.174 122.483 121.223 0.143 0.000 2.385 83 L HA 0.724 5.062 4.340 -0.003 0.000 0.273 83 L C -1.360 175.750 176.870 0.401 0.000 0.990 83 L CA -0.464 54.481 54.840 0.174 0.000 0.821 83 L CB 1.677 43.732 42.059 -0.007 0.000 1.279 83 L HN 1.033 nan 8.230 nan 0.000 0.412 84 H N 3.695 122.956 119.070 0.318 0.000 2.589 84 H HA 0.589 5.143 4.556 -0.003 0.000 0.351 84 H C -1.533 173.933 175.328 0.231 0.000 1.074 84 H CA -0.661 55.554 56.048 0.278 0.000 1.203 84 H CB 1.708 31.569 29.762 0.165 0.000 1.558 84 H HN 0.685 nan 8.280 nan 0.000 0.522 85 L N 4.526 125.437 121.223 -0.520 0.000 2.261 85 L HA 0.280 4.618 4.340 -0.003 0.000 0.289 85 L C -0.561 175.940 176.870 -0.615 0.000 1.059 85 L CA -0.150 54.286 54.840 -0.674 0.000 0.816 85 L CB 0.323 41.670 42.059 -1.188 0.000 1.191 85 L HN 0.699 nan 8.230 nan 0.000 0.431 86 D N 3.582 123.774 120.400 -0.346 0.000 2.255 86 D HA 0.190 4.828 4.640 -0.003 0.000 0.249 86 D C 0.000 176.258 176.300 -0.070 0.000 1.078 86 D CA 0.375 54.218 54.000 -0.261 0.000 0.896 86 D CB 0.469 41.028 40.800 -0.401 0.000 1.194 86 D HN 0.556 nan 8.370 nan 0.000 0.429 87 H N 0.593 119.732 119.070 0.114 0.000 2.506 87 H HA -0.174 4.379 4.556 -0.004 0.000 0.323 87 H C -0.655 174.769 175.328 0.160 0.000 1.076 87 H CA 0.831 57.001 56.048 0.205 0.000 1.108 87 H CB -1.463 28.522 29.762 0.371 0.000 1.569 87 H HN 0.376 nan 8.280 nan 0.000 0.399 88 A N 1.501 124.390 122.820 0.116 0.000 2.310 88 A HA 0.312 4.630 4.320 -0.003 0.000 0.300 88 A C 1.101 178.751 177.584 0.109 0.000 1.269 88 A CA -0.337 51.745 52.037 0.076 0.000 0.909 88 A CB 0.466 19.438 19.000 -0.048 0.000 1.144 88 A HN 0.579 nan 8.150 nan 0.000 0.540 89 Q N 0.837 120.713 119.800 0.127 0.000 2.217 89 Q HA 0.092 4.430 4.340 -0.003 0.000 0.217 89 Q C -0.749 175.351 176.000 0.167 0.000 0.844 89 Q CA -0.000 55.896 55.803 0.156 0.000 0.957 89 Q CB 0.778 29.571 28.738 0.092 0.000 1.127 89 Q HN 0.838 nan 8.270 nan 0.000 0.503 90 D N -0.019 120.448 120.400 0.112 0.000 2.391 90 D HA 0.194 4.831 4.640 -0.003 0.000 0.245 90 D C -2.041 174.288 176.300 0.049 0.000 1.069 90 D CA -2.315 51.746 54.000 0.101 0.000 0.831 90 D CB 1.919 42.755 40.800 0.060 0.000 1.204 90 D HN -0.273 nan 8.370 nan 0.000 0.503 91 P HA -0.147 nan 4.420 nan 0.000 0.215 91 P C 0.997 178.237 177.300 -0.099 0.000 1.153 91 P CA 0.944 64.014 63.100 -0.051 0.000 0.853 91 P CB 0.295 31.958 31.700 -0.061 0.000 0.788 92 E N -0.777 119.386 120.200 -0.063 0.000 2.077 92 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 92 E C 1.913 178.471 176.600 -0.069 0.000 0.989 92 E CA 0.892 57.247 56.400 -0.076 0.000 0.800 92 E CB -0.473 29.206 29.700 -0.035 0.000 0.746 92 E HN 0.069 nan 8.360 nan 0.000 0.452 93 I N 0.694 121.243 120.570 -0.036 0.000 2.493 93 I HA -0.209 3.959 4.170 -0.003 0.000 0.254 93 I C 1.945 178.027 176.117 -0.059 0.000 1.160 93 I CA 0.716 62.001 61.300 -0.025 0.000 1.445 93 I CB 0.043 38.048 38.000 0.008 0.000 1.086 93 I HN 0.197 nan 8.210 nan 0.000 0.433 94 I N 0.092 120.610 120.570 -0.088 0.000 2.142 94 I HA -0.318 3.850 4.170 -0.003 0.000 0.240 94 I C 2.328 178.363 176.117 -0.137 0.000 1.078 94 I CA 1.383 62.610 61.300 -0.121 0.000 1.343 94 I CB -0.462 37.469 38.000 -0.115 0.000 1.046 94 I HN 0.106 nan 8.210 nan 0.000 0.405 95 K N 0.260 120.510 120.400 -0.250 0.000 2.097 95 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 95 K C 2.277 178.842 176.600 -0.059 0.000 1.049 95 K CA 1.071 57.117 56.287 -0.402 0.000 0.933 95 K CB -0.222 31.813 32.500 -0.776 0.000 0.717 95 K HN 0.255 nan 8.250 nan 0.000 0.442 96 R N 0.894 121.368 120.500 -0.044 0.000 2.075 96 R HA -0.099 4.238 4.340 -0.003 0.000 0.232 96 R C 2.283 178.626 176.300 0.071 0.000 1.126 96 R CA 1.279 57.393 56.100 0.024 0.000 0.963 96 R CB -0.181 30.125 30.300 0.009 0.000 0.858 96 R HN 0.169 nan 8.270 nan 0.000 0.435 97 A N 0.930 123.784 122.820 0.057 0.000 1.865 97 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 97 A C 2.380 180.068 177.584 0.174 0.000 1.191 97 A CA 1.843 53.954 52.037 0.123 0.000 0.623 97 A CB -0.953 18.006 19.000 -0.068 0.000 0.826 97 A HN 0.529 nan 8.150 nan 0.000 0.444 98 A N -0.073 122.822 122.820 0.126 0.000 1.940 98 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 98 A C 1.708 179.404 177.584 0.185 0.000 1.176 98 A CA 2.028 54.174 52.037 0.181 0.000 0.631 98 A CB -0.693 18.477 19.000 0.284 0.000 0.814 98 A HN 0.479 nan 8.150 nan 0.000 0.446 99 D N 0.010 120.529 120.400 0.198 0.000 2.218 99 D HA -0.101 4.537 4.640 -0.003 0.000 0.204 99 D C 1.778 178.135 176.300 0.095 0.000 0.976 99 D CA 0.733 54.820 54.000 0.144 0.000 0.853 99 D CB -0.340 40.543 40.800 0.138 0.000 0.939 99 D HN 0.503 nan 8.370 nan 0.000 0.481 100 L N 0.438 121.726 121.223 0.108 0.000 2.187 100 L HA -0.155 4.182 4.340 -0.003 0.000 0.213 100 L C 2.227 179.132 176.870 0.058 0.000 1.100 100 L CA 0.769 55.657 54.840 0.079 0.000 0.765 100 L CB -0.296 41.821 42.059 0.097 0.000 0.904 100 L HN -0.071 nan 8.230 nan 0.000 0.437 101 S N -0.719 115.025 115.700 0.074 0.000 2.481 101 S HA -0.010 4.458 4.470 -0.003 0.000 0.231 101 S C 1.084 175.698 174.600 0.023 0.000 0.996 101 S CA 0.611 58.839 58.200 0.048 0.000 0.942 101 S CB -0.135 63.101 63.200 0.060 0.000 0.768 101 S HN 0.360 nan 8.310 nan 0.000 0.520 102 R N 2.677 123.190 120.500 0.022 0.000 4.138 102 R HA 0.214 4.552 4.340 -0.003 0.000 0.206 102 R C 0.667 176.972 176.300 0.009 0.000 1.667 102 R CA -0.143 55.961 56.100 0.007 0.000 1.481 102 R CB -0.001 30.298 30.300 -0.001 0.000 1.388 102 R HN 0.302 nan 8.270 nan 0.000 0.776 108 P HA 0.114 nan 4.420 nan 0.000 0.269 108 P C -0.131 177.132 177.300 -0.062 0.000 1.209 108 P CA 0.095 63.174 63.100 -0.034 0.000 0.776 108 P CB 1.271 32.948 31.700 -0.039 0.000 0.876 109 G N 1.062 109.830 108.800 -0.054 0.000 3.286 109 G HA2 0.511 4.469 3.960 -0.003 0.000 0.166 109 G HA3 0.511 4.469 3.960 -0.003 0.000 0.166 109 G C -0.971 173.843 174.900 -0.143 0.000 1.155 109 G CA -0.711 44.328 45.100 -0.103 0.000 0.871 109 G HN 0.330 nan 8.290 nan 0.000 0.637 110 F N 1.100 121.059 119.950 0.014 0.000 2.418 110 F HA 0.260 4.785 4.527 -0.004 0.000 0.341 110 F C 1.488 177.305 175.800 0.027 0.000 1.120 110 F CA -0.092 57.919 58.000 0.018 0.000 1.232 110 F CB 1.219 40.217 39.000 -0.003 0.000 1.175 110 F HN 0.301 nan 8.300 nan 0.000 0.569 111 D N 0.035 120.582 120.400 0.245 0.000 2.271 111 D HA 0.000 4.638 4.640 -0.003 0.000 0.206 111 D C 0.184 176.586 176.300 0.171 0.000 0.967 111 D CA 0.896 55.005 54.000 0.182 0.000 0.867 111 D CB 0.335 41.241 40.800 0.178 0.000 0.960 111 D HN 0.433 nan 8.370 nan 0.000 0.509 112 S N -0.266 115.568 115.700 0.222 0.000 2.550 112 S HA 0.662 5.130 4.470 -0.003 0.000 0.270 112 S C -0.870 173.683 174.600 -0.078 0.000 1.145 112 S CA -0.894 57.366 58.200 0.101 0.000 0.852 112 S CB 2.215 65.556 63.200 0.235 0.000 1.119 112 S HN 0.009 nan 8.310 nan 0.000 0.465 113 I N 1.730 122.159 120.570 -0.235 0.000 2.569 113 I HA 0.373 4.541 4.170 -0.003 0.000 0.290 113 I C -0.659 175.270 176.117 -0.313 0.000 1.088 113 I CA -0.671 60.376 61.300 -0.422 0.000 1.047 113 I CB 2.272 40.080 38.000 -0.320 0.000 1.237 113 I HN 0.732 nan 8.210 nan 0.000 0.421 114 M N 7.129 126.498 119.600 -0.384 0.000 2.135 114 M HA 0.326 4.804 4.480 -0.003 0.000 0.345 114 M C -1.185 175.069 176.300 -0.077 0.000 1.340 114 M CA -0.463 54.773 55.300 -0.105 0.000 1.162 114 M CB 0.638 33.228 32.600 -0.016 0.000 1.570 114 M HN 0.330 nan 8.290 nan 0.000 0.454 115 V N 5.431 125.328 119.914 -0.028 0.000 2.352 115 V HA 0.076 4.194 4.120 -0.003 0.000 0.253 115 V C -0.012 176.124 176.094 0.069 0.000 1.083 115 V CA -0.123 62.184 62.300 0.012 0.000 0.993 115 V CB 0.066 31.899 31.823 0.016 0.000 1.111 115 V HN 0.687 nan 8.190 nan 0.000 0.490 116 D N 5.742 126.204 120.400 0.102 0.000 2.499 116 D HA 0.258 4.896 4.640 -0.003 0.000 0.225 116 D C 0.644 177.088 176.300 0.240 0.000 1.124 116 D CA -0.401 53.696 54.000 0.163 0.000 0.938 116 D CB 0.939 41.876 40.800 0.228 0.000 1.014 116 D HN 0.297 nan 8.370 nan 0.000 0.517 117 M N 1.546 121.298 119.600 0.254 0.000 2.453 117 M HA -0.019 4.459 4.480 -0.003 0.000 0.239 117 M C 1.897 178.455 176.300 0.430 0.000 1.151 117 M CA 0.070 55.613 55.300 0.405 0.000 0.989 117 M CB -0.376 32.377 32.600 0.254 0.000 1.548 117 M HN 0.355 nan 8.290 nan 0.000 0.479 118 S N -0.163 115.690 115.700 0.255 0.000 2.423 118 S HA -0.226 4.242 4.470 -0.003 0.000 0.238 118 S C 1.508 176.136 174.600 0.046 0.000 1.028 118 S CA 1.610 59.878 58.200 0.113 0.000 1.000 118 S CB -0.668 62.528 63.200 -0.006 0.000 0.797 118 S HN 0.554 nan 8.310 nan 0.000 0.487 119 H N -0.227 118.890 119.070 0.079 0.000 2.547 119 H HA 0.365 4.919 4.556 -0.003 0.000 0.272 119 H C 0.104 175.370 175.328 -0.105 0.000 0.989 119 H CA 0.551 56.568 56.048 -0.051 0.000 1.214 119 H CB -0.143 29.531 29.762 -0.147 0.000 1.389 119 H HN 0.416 nan 8.280 nan 0.000 0.577 120 F N 0.676 120.706 119.950 0.133 0.000 2.380 120 F HA 0.123 4.648 4.527 -0.004 0.000 0.325 120 F C 1.032 176.875 175.800 0.071 0.000 1.136 120 F CA -0.886 57.169 58.000 0.093 0.000 1.171 120 F CB 0.606 39.657 39.000 0.086 0.000 1.230 120 F HN -0.065 nan 8.300 nan 0.000 0.554 121 S N 0.761 116.624 115.700 0.272 0.000 2.558 121 S HA 0.145 4.613 4.470 -0.003 0.000 0.291 121 S C 1.062 175.764 174.600 0.170 0.000 1.306 121 S CA -0.294 58.008 58.200 0.170 0.000 1.056 121 S CB 0.834 64.113 63.200 0.132 0.000 0.836 121 S HN 0.850 nan 8.310 nan 0.000 0.504 122 K N 1.706 122.184 120.400 0.131 0.000 2.152 122 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 122 K C 2.372 179.017 176.600 0.074 0.000 1.048 122 K CA 2.196 58.565 56.287 0.138 0.000 0.933 122 K CB -2.049 30.525 32.500 0.123 0.000 0.721 122 K HN 1.018 nan 8.250 nan 0.000 0.447 123 E N 0.629 120.855 120.200 0.043 0.000 2.158 123 E HA -0.060 4.288 4.350 -0.003 0.000 0.191 123 E C 1.969 178.554 176.600 -0.026 0.000 0.982 123 E CA 1.287 57.683 56.400 -0.007 0.000 0.823 123 E CB -0.235 29.464 29.700 -0.002 0.000 0.766 123 E HN 0.732 nan 8.360 nan 0.000 0.468 124 E N 0.749 120.954 120.200 0.007 0.000 2.122 124 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 124 E C 2.054 178.582 176.600 -0.120 0.000 0.977 124 E CA 0.928 57.293 56.400 -0.058 0.000 0.820 124 E CB -0.124 29.574 29.700 -0.003 0.000 0.770 124 E HN 0.456 nan 8.360 nan 0.000 0.462 125 N N 0.529 119.250 118.700 0.034 0.000 2.018 125 N HA -0.185 4.553 4.740 -0.003 0.000 0.196 125 N C 1.864 177.392 175.510 0.030 0.000 1.043 125 N CA 1.465 54.586 53.050 0.119 0.000 0.856 125 N CB -0.510 38.168 38.487 0.318 0.000 1.042 125 N HN 0.242 nan 8.380 nan 0.000 0.423 126 L N 0.449 121.615 121.223 -0.095 0.000 2.013 126 L HA -0.244 4.094 4.340 -0.003 0.000 0.212 126 L C 3.039 179.793 176.870 -0.194 0.000 1.073 126 L CA 2.261 56.908 54.840 -0.322 0.000 0.753 126 L CB -0.527 41.307 42.059 -0.374 0.000 0.890 126 L HN 0.325 nan 8.230 nan 0.000 0.432 127 R N -0.014 120.400 120.500 -0.143 0.000 2.066 127 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 127 R C 1.974 178.202 176.300 -0.121 0.000 1.131 127 R CA 1.757 57.785 56.100 -0.122 0.000 0.955 127 R CB -1.610 28.626 30.300 -0.106 0.000 0.851 127 R HN 0.339 nan 8.270 nan 0.000 0.432 128 L N 0.559 121.685 121.223 -0.161 0.000 2.017 128 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 128 L C 2.913 179.730 176.870 -0.089 0.000 1.073 128 L CA 2.177 56.913 54.840 -0.172 0.000 0.745 128 L CB -0.643 41.221 42.059 -0.325 0.000 0.894 128 L HN 0.400 nan 8.230 nan 0.000 0.432 129 T N -0.885 113.644 114.554 -0.041 0.000 2.635 129 T HA -0.295 4.053 4.350 -0.003 0.000 0.267 129 T C 1.998 176.697 174.700 -0.002 0.000 1.040 129 T CA 1.687 63.804 62.100 0.027 0.000 1.156 129 T CB -0.292 68.663 68.868 0.145 0.000 0.863 129 T HN 0.226 nan 8.240 nan 0.000 0.430 130 R N 0.966 121.443 120.500 -0.037 0.000 2.113 130 R HA -0.193 4.145 4.340 -0.003 0.000 0.244 130 R C 2.828 179.115 176.300 -0.021 0.000 1.142 130 R CA 2.304 58.381 56.100 -0.039 0.000 0.953 130 R CB -0.393 29.868 30.300 -0.066 0.000 0.860 130 R HN 0.600 nan 8.270 nan 0.000 0.438 131 E N 0.444 120.627 120.200 -0.029 0.000 2.072 131 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 131 E C 1.989 178.603 176.600 0.025 0.000 0.982 131 E CA 1.303 57.699 56.400 -0.008 0.000 0.803 131 E CB -0.610 29.072 29.700 -0.029 0.000 0.755 131 E HN 0.449 nan 8.360 nan 0.000 0.453 132 L N 0.005 121.228 121.223 -0.000 0.000 2.156 132 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 132 L C 2.728 179.629 176.870 0.051 0.000 1.095 132 L CA 0.570 55.417 54.840 0.012 0.000 0.770 132 L CB -0.088 41.948 42.059 -0.038 0.000 0.914 132 L HN 0.231 nan 8.230 nan 0.000 0.439 133 V N 0.272 120.200 119.914 0.023 0.000 2.295 133 V HA -0.317 3.801 4.120 -0.003 0.000 0.246 133 V C 2.790 178.897 176.094 0.021 0.000 1.049 133 V CA 1.919 64.225 62.300 0.010 0.000 1.024 133 V CB -0.815 31.007 31.823 -0.002 0.000 0.648 133 V HN 0.486 nan 8.190 nan 0.000 0.447 134 A N -1.216 121.621 122.820 0.028 0.000 1.908 134 A HA -0.302 4.016 4.320 -0.003 0.000 0.218 134 A C 2.148 179.758 177.584 0.045 0.000 1.181 134 A CA 2.244 54.295 52.037 0.023 0.000 0.627 134 A CB -0.857 18.153 19.000 0.016 0.000 0.818 134 A HN 0.644 nan 8.150 nan 0.000 0.445 135 Y N 0.037 120.318 120.300 -0.033 0.000 2.128 135 Y HA -0.331 4.217 4.550 -0.004 0.000 0.284 135 Y C 2.709 178.592 175.900 -0.029 0.000 1.154 135 Y CA 1.955 60.038 58.100 -0.028 0.000 1.149 135 Y CB -0.472 37.971 38.460 -0.028 0.000 0.976 135 Y HN 0.419 nan 8.280 nan 0.000 0.505 136 C N 0.416 119.824 119.300 0.180 0.000 2.453 136 C HA -0.170 4.288 4.460 -0.003 0.000 0.277 136 C C 2.421 177.411 174.990 -0.001 0.000 1.262 136 C CA 1.185 60.254 59.018 0.084 0.000 1.718 136 C CB -1.325 26.435 27.740 0.034 0.000 2.031 136 C HN 0.615 nan 8.230 nan 0.000 0.480 137 N N 1.733 120.422 118.700 -0.018 0.000 2.104 137 N HA -0.099 4.639 4.740 -0.003 0.000 0.190 137 N C 1.780 177.259 175.510 -0.050 0.000 1.024 137 N CA 1.723 54.751 53.050 -0.037 0.000 0.853 137 N CB -0.670 37.795 38.487 -0.035 0.000 1.008 137 N HN 0.548 nan 8.380 nan 0.000 0.424 138 A N 0.417 123.190 122.820 -0.078 0.000 2.131 138 A HA -0.066 4.252 4.320 -0.003 0.000 0.220 138 A C 1.981 179.499 177.584 -0.110 0.000 1.158 138 A CA 1.212 53.183 52.037 -0.110 0.000 0.665 138 A CB -0.218 18.676 19.000 -0.176 0.000 0.795 138 A HN 0.240 nan 8.150 nan 0.000 0.460 139 R N -2.288 118.156 120.500 -0.092 0.000 2.437 139 R HA 0.310 4.648 4.340 -0.003 0.000 0.257 139 R C 0.959 177.245 176.300 -0.022 0.000 0.927 139 R CA 0.603 56.665 56.100 -0.064 0.000 1.078 139 R CB 0.502 30.767 30.300 -0.059 0.000 1.161 139 R HN 0.612 nan 8.270 nan 0.000 0.529 140 G N 1.217 110.004 108.800 -0.022 0.000 2.131 140 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.201 140 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.201 140 G C -0.070 174.829 174.900 -0.001 0.000 1.000 140 G CA -0.480 44.615 45.100 -0.009 0.000 0.680 140 G HN 0.172 nan 8.290 nan 0.000 0.514 141 I N 1.224 121.789 120.570 -0.009 0.000 2.378 141 I HA 0.644 4.812 4.170 -0.003 0.000 0.291 141 I C 0.874 176.951 176.117 -0.068 0.000 0.992 141 I CA -0.656 60.639 61.300 -0.009 0.000 1.154 141 I CB 1.775 39.787 38.000 0.019 0.000 1.315 141 I HN 0.271 nan 8.210 nan 0.000 0.448 142 A N 4.387 127.139 122.820 -0.114 0.000 2.313 142 A HA 0.723 5.041 4.320 -0.003 0.000 0.261 142 A C 0.149 177.519 177.584 -0.357 0.000 1.090 142 A CA -0.125 51.744 52.037 -0.279 0.000 0.807 142 A CB 0.500 19.265 19.000 -0.391 0.000 1.055 142 A HN 0.754 nan 8.150 nan 0.000 0.492 143 T N -1.421 112.841 114.554 -0.487 0.000 2.916 143 T HA 0.640 4.988 4.350 -0.003 0.000 0.305 143 T C -0.942 173.555 174.700 -0.338 0.000 1.119 143 T CA -0.644 61.260 62.100 -0.326 0.000 1.008 143 T CB 1.617 70.389 68.868 -0.159 0.000 1.129 143 T HN 0.830 nan 8.240 nan 0.000 0.480 144 E N 1.214 121.366 120.200 -0.080 0.000 2.256 144 E HA 0.705 5.053 4.350 -0.003 0.000 0.267 144 E C -1.263 175.391 176.600 0.090 0.000 0.892 144 E CA -1.164 55.306 56.400 0.118 0.000 0.775 144 E CB 1.917 31.868 29.700 0.418 0.000 1.207 144 E HN 1.062 nan 8.360 nan 0.000 0.420 145 A N 3.394 126.265 122.820 0.084 0.000 2.527 145 A HA 0.508 4.826 4.320 -0.003 0.000 0.293 145 A C -1.159 176.363 177.584 -0.105 0.000 1.117 145 A CA -0.692 51.357 52.037 0.020 0.000 0.723 145 A CB 1.818 20.874 19.000 0.094 0.000 1.313 145 A HN 0.686 nan 8.150 nan 0.000 0.411 146 E N 1.514 121.592 120.200 -0.203 0.000 2.129 146 E HA 0.334 4.682 4.350 -0.003 0.000 0.268 146 E C -2.135 174.097 176.600 -0.613 0.000 0.900 146 E CA -1.962 54.262 56.400 -0.293 0.000 0.755 146 E CB 1.658 31.261 29.700 -0.161 0.000 1.117 146 E HN 0.360 nan 8.360 nan 0.000 0.410 147 P HA 0.023 nan 4.420 nan 0.000 0.271 147 P C 0.335 177.453 177.300 -0.303 0.000 1.535 147 P CA 0.060 62.635 63.100 -0.875 0.000 0.820 147 P CB -0.078 31.363 31.700 -0.432 0.000 1.606 167 L N 1.947 123.176 121.223 0.010 0.000 2.474 167 L HA 0.398 4.736 4.340 -0.003 0.000 0.259 167 L C 0.797 177.688 176.870 0.035 0.000 1.232 167 L CA 0.173 55.028 54.840 0.025 0.000 0.821 167 L CB 0.222 42.304 42.059 0.038 0.000 1.108 167 L HN 0.653 nan 8.230 nan 0.000 0.495 168 T N 0.214 114.800 114.554 0.052 0.000 2.729 168 T HA 0.269 4.617 4.350 -0.003 0.000 0.296 168 T C 0.357 175.088 174.700 0.052 0.000 0.928 168 T CA -0.558 61.571 62.100 0.048 0.000 1.045 168 T CB 0.477 69.374 68.868 0.048 0.000 0.902 168 T HN 0.785 nan 8.240 nan 0.000 0.500 169 T N 1.799 116.384 114.554 0.050 0.000 2.849 169 T HA 0.317 4.665 4.350 -0.003 0.000 0.284 169 T C -1.818 172.910 174.700 0.046 0.000 1.004 169 T CA -1.930 60.197 62.100 0.045 0.000 1.021 169 T CB 0.939 69.834 68.868 0.046 0.000 1.013 169 T HN 0.117 nan 8.240 nan 0.000 0.527 170 P HA 0.118 nan 4.420 nan 0.000 0.221 170 P C 1.713 179.042 177.300 0.047 0.000 1.150 170 P CA 1.500 64.621 63.100 0.035 0.000 0.800 170 P CB -0.231 31.482 31.700 0.022 0.000 0.787 171 E N 0.747 120.975 120.200 0.048 0.000 2.047 171 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 171 E C 2.007 178.652 176.600 0.076 0.000 0.987 171 E CA 1.555 57.985 56.400 0.051 0.000 0.799 171 E CB -1.545 28.180 29.700 0.040 0.000 0.752 171 E HN 0.422 nan 8.360 nan 0.000 0.449 172 E N 0.320 120.578 120.200 0.097 0.000 2.058 172 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 172 E C 2.424 179.165 176.600 0.234 0.000 0.997 172 E CA 1.512 58.011 56.400 0.165 0.000 0.801 172 E CB -0.182 29.613 29.700 0.158 0.000 0.746 172 E HN 0.451 nan 8.360 nan 0.000 0.450 173 S N 0.067 115.862 115.700 0.158 0.000 2.374 173 S HA -0.278 4.190 4.470 -0.003 0.000 0.227 173 S C 2.230 176.930 174.600 0.167 0.000 1.037 173 S CA 1.742 60.035 58.200 0.156 0.000 1.024 173 S CB -0.725 62.527 63.200 0.087 0.000 0.861 173 S HN 0.629 nan 8.310 nan 0.000 0.456 174 E N 0.994 121.262 120.200 0.113 0.000 2.150 174 E HA -0.087 4.260 4.350 -0.003 0.000 0.193 174 E C 1.973 178.613 176.600 0.067 0.000 0.985 174 E CA 1.652 58.099 56.400 0.078 0.000 0.814 174 E CB -1.538 28.192 29.700 0.049 0.000 0.752 174 E HN 0.829 nan 8.360 nan 0.000 0.466 175 E N -0.403 119.837 120.200 0.067 0.000 2.077 175 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 175 E C 1.837 178.383 176.600 -0.089 0.000 0.989 175 E CA 1.219 57.604 56.400 -0.025 0.000 0.800 175 E CB -0.836 28.831 29.700 -0.055 0.000 0.746 175 E HN 0.685 nan 8.360 nan 0.000 0.452 176 F N 0.197 120.158 119.950 0.019 0.000 2.259 176 F HA -0.037 4.488 4.527 -0.003 0.000 0.298 176 F C 2.523 178.335 175.800 0.019 0.000 1.088 176 F CA 0.994 59.006 58.000 0.020 0.000 1.358 176 F CB 0.004 39.023 39.000 0.030 0.000 1.040 176 F HN 0.095 nan 8.300 nan 0.000 0.505 177 V N 0.012 120.029 119.914 0.170 0.000 2.332 177 V HA -0.355 3.763 4.120 -0.003 0.000 0.248 177 V C 2.582 178.706 176.094 0.051 0.000 1.055 177 V CA 1.870 64.231 62.300 0.102 0.000 1.038 177 V CB -1.321 30.549 31.823 0.078 0.000 0.651 177 V HN 0.365 nan 8.190 nan 0.000 0.450 178 A N 0.530 123.360 122.820 0.017 0.000 2.076 178 A HA -0.234 4.084 4.320 -0.003 0.000 0.220 178 A C 2.427 179.991 177.584 -0.033 0.000 1.160 178 A CA 2.304 54.331 52.037 -0.017 0.000 0.653 178 A CB -0.865 18.112 19.000 -0.038 0.000 0.801 178 A HN 0.691 nan 8.150 nan 0.000 0.455 179 T N -4.552 109.978 114.554 -0.040 0.000 2.995 179 T HA 0.321 4.669 4.350 -0.003 0.000 0.269 179 T C 1.481 176.176 174.700 -0.009 0.000 1.091 179 T CA 1.413 63.487 62.100 -0.044 0.000 1.128 179 T CB -0.104 68.733 68.868 -0.052 0.000 0.891 179 T HN 1.660 nan 8.240 nan 0.000 0.492 180 G N 1.768 110.574 108.800 0.010 0.000 2.192 180 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.193 180 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.193 180 G C 0.162 175.058 174.900 -0.006 0.000 0.999 180 G CA -0.259 44.841 45.100 0.000 0.000 0.659 180 G HN 1.055 nan 8.290 nan 0.000 0.503 181 I N -1.296 119.287 120.570 0.021 0.000 3.094 181 I HA 0.311 4.479 4.170 -0.003 0.000 0.291 181 I C 1.100 177.193 176.117 -0.040 0.000 1.250 181 I CA 0.805 62.102 61.300 -0.006 0.000 1.401 181 I CB 0.220 38.262 38.000 0.070 0.000 1.343 181 I HN 0.020 nan 8.210 nan 0.000 0.599 182 N N 2.065 120.665 118.700 -0.166 0.000 2.436 182 N HA 0.165 4.903 4.740 -0.003 0.000 0.178 182 N C -0.739 174.812 175.510 0.068 0.000 1.026 182 N CA 0.499 53.428 53.050 -0.200 0.000 0.880 182 N CB 0.130 38.237 38.487 -0.633 0.000 1.061 182 N HN 0.545 nan 8.380 nan 0.000 0.434 183 W N 0.989 122.323 121.300 0.057 0.000 2.864 183 W HA 0.625 5.284 4.660 -0.002 0.000 0.343 183 W C -0.752 175.799 176.519 0.053 0.000 1.109 183 W CA -0.950 56.424 57.345 0.047 0.000 1.192 183 W CB 0.262 29.745 29.460 0.038 0.000 1.426 183 W HN -0.220 nan 8.180 nan 0.000 0.529 184 L N 1.956 123.340 121.223 0.268 0.000 2.401 184 L HA 0.822 5.160 4.340 -0.003 0.000 0.266 184 L C -0.516 176.437 176.870 0.139 0.000 0.991 184 L CA -0.621 54.308 54.840 0.148 0.000 0.818 184 L CB 1.968 44.089 42.059 0.103 0.000 1.321 184 L HN 0.524 nan 8.230 nan 0.000 0.413 185 A N 5.728 128.594 122.820 0.077 0.000 2.654 185 A HA 0.612 4.930 4.320 -0.003 0.000 0.345 185 A C -2.594 175.016 177.584 0.043 0.000 1.368 185 A CA -1.466 50.624 52.037 0.089 0.000 0.895 185 A CB -0.237 18.734 19.000 -0.049 0.000 1.143 185 A HN 0.419 nan 8.150 nan 0.000 0.490 186 P HA 0.333 nan 4.420 nan 0.000 0.275 186 P C -0.237 177.204 177.300 0.236 0.000 1.228 186 P CA 0.027 63.217 63.100 0.150 0.000 0.786 186 P CB 1.330 33.127 31.700 0.163 0.000 0.927 187 A N 3.307 126.220 122.820 0.155 0.000 2.252 187 A HA 0.548 4.866 4.320 -0.003 0.000 0.309 187 A C -0.255 177.459 177.584 0.217 0.000 1.285 187 A CA -0.499 51.605 52.037 0.112 0.000 0.900 187 A CB -0.738 18.273 19.000 0.018 0.000 1.157 187 A HN 0.581 nan 8.150 nan 0.000 0.536 188 F N 0.595 120.540 119.950 -0.007 0.000 2.697 188 F HA 0.555 5.078 4.527 -0.005 0.000 0.367 188 F C 0.723 176.482 175.800 -0.068 0.000 1.300 188 F CA -0.231 57.744 58.000 -0.041 0.000 1.121 188 F CB 0.114 39.082 39.000 -0.054 0.000 1.188 188 F HN 1.042 nan 8.300 nan 0.000 0.511 189 G N 0.974 109.630 108.800 -0.240 0.000 2.259 189 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 189 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 189 G C 0.362 175.109 174.900 -0.256 0.000 1.001 189 G CA -0.037 44.926 45.100 -0.229 0.000 0.627 189 G HN 0.747 nan 8.290 nan 0.000 0.501 203 D N 1.109 121.434 120.400 -0.125 0.000 2.505 203 D HA 0.271 4.909 4.640 -0.003 0.000 0.242 203 D C 0.373 176.656 176.300 -0.029 0.000 1.136 203 D CA -0.163 53.817 54.000 -0.034 0.000 0.954 203 D CB 0.452 41.285 40.800 0.056 0.000 1.002 203 D HN 0.388 nan 8.370 nan 0.000 0.512 204 Y N 1.308 121.659 120.300 0.084 0.000 2.293 204 Y HA -0.092 4.457 4.550 -0.002 0.000 0.291 204 Y C 2.635 178.494 175.900 -0.069 0.000 1.137 204 Y CA 1.459 59.542 58.100 -0.030 0.000 1.202 204 Y CB -0.624 37.826 38.460 -0.017 0.000 0.990 204 Y HN 0.464 nan 8.280 nan 0.000 0.537 205 E N 1.288 121.555 120.200 0.111 0.000 2.051 205 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 205 E C 2.185 178.787 176.600 0.003 0.000 0.991 205 E CA 1.581 58.010 56.400 0.047 0.000 0.799 205 E CB -0.832 28.896 29.700 0.046 0.000 0.748 205 E HN 0.543 nan 8.360 nan 0.000 0.449 206 R N -0.610 119.890 120.500 -0.001 0.000 2.091 206 R HA -0.104 4.234 4.340 -0.003 0.000 0.238 206 R C 2.468 178.711 176.300 -0.095 0.000 1.136 206 R CA 1.709 57.798 56.100 -0.017 0.000 0.959 206 R CB -0.478 29.841 30.300 0.031 0.000 0.856 206 R HN 0.415 nan 8.270 nan 0.000 0.437 207 L N 1.243 122.331 121.223 -0.225 0.000 1.970 207 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 207 L C 2.393 179.149 176.870 -0.190 0.000 1.071 207 L CA 2.161 56.765 54.840 -0.393 0.000 0.751 207 L CB -0.822 40.809 42.059 -0.713 0.000 0.889 207 L HN 0.245 nan 8.230 nan 0.000 0.432 208 Q N -0.769 118.966 119.800 -0.107 0.000 2.167 208 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 208 Q C 2.340 178.312 176.000 -0.046 0.000 0.970 208 Q CA 2.273 58.037 55.803 -0.064 0.000 0.855 208 Q CB -0.106 28.609 28.738 -0.038 0.000 0.911 208 Q HN 0.499 nan 8.270 nan 0.000 0.438 209 R N 0.623 121.100 120.500 -0.039 0.000 2.083 209 R HA -0.127 4.211 4.340 -0.003 0.000 0.237 209 R C 2.111 178.399 176.300 -0.021 0.000 1.137 209 R CA 1.870 57.957 56.100 -0.022 0.000 0.951 209 R CB -1.695 28.598 30.300 -0.012 0.000 0.851 209 R HN 0.497 nan 8.270 nan 0.000 0.434 210 I N 1.082 121.631 120.570 -0.035 0.000 2.127 210 I HA -0.320 3.848 4.170 -0.003 0.000 0.241 210 I C 2.588 178.692 176.117 -0.021 0.000 1.075 210 I CA 1.938 63.224 61.300 -0.024 0.000 1.334 210 I CB -0.397 37.580 38.000 -0.038 0.000 1.040 210 I HN 0.436 nan 8.210 nan 0.000 0.405 211 N N 1.034 119.709 118.700 -0.043 0.000 2.061 211 N HA -0.254 4.484 4.740 -0.003 0.000 0.193 211 N C 1.927 177.426 175.510 -0.019 0.000 1.030 211 N CA 2.492 55.522 53.050 -0.033 0.000 0.856 211 N CB -0.279 38.178 38.487 -0.050 0.000 1.023 211 N HN 0.463 nan 8.380 nan 0.000 0.424 212 E N 0.083 120.271 120.200 -0.019 0.000 2.077 212 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 212 E C 2.106 178.704 176.600 -0.003 0.000 0.989 212 E CA 1.647 58.039 56.400 -0.012 0.000 0.800 212 E CB -1.288 28.404 29.700 -0.013 0.000 0.746 212 E HN 0.602 nan 8.360 nan 0.000 0.452 213 A N 0.241 123.061 122.820 0.001 0.000 1.873 213 A HA 0.114 4.432 4.320 -0.003 0.000 0.215 213 A C 2.606 180.201 177.584 0.018 0.000 1.186 213 A CA 3.027 55.070 52.037 0.011 0.000 0.616 213 A CB -0.262 18.747 19.000 0.016 0.000 0.823 213 A HN 1.199 nan 8.150 nan 0.000 0.442 214 V N -4.480 115.446 119.914 0.020 0.000 3.485 214 V HA 0.402 4.520 4.120 -0.003 0.000 0.280 214 V C 1.835 177.948 176.094 0.033 0.000 1.495 214 V CA 0.799 63.120 62.300 0.034 0.000 1.018 214 V CB -0.486 31.368 31.823 0.051 0.000 0.818 214 V HN 0.392 nan 8.190 nan 0.000 0.436 215 G N 0.588 109.398 108.800 0.018 0.000 2.653 215 G HA2 0.032 3.990 3.960 -0.003 0.000 0.212 215 G HA3 0.032 3.990 3.960 -0.003 0.000 0.212 215 G C 1.170 176.078 174.900 0.014 0.000 1.138 215 G CA 1.254 46.361 45.100 0.013 0.000 0.782 215 G HN 0.823 nan 8.290 nan 0.000 0.535 216 E N 0.167 120.378 120.200 0.018 0.000 2.364 216 E HA 0.207 4.555 4.350 -0.003 0.000 0.196 216 E C 2.243 178.862 176.600 0.032 0.000 0.990 216 E CA 0.314 56.725 56.400 0.017 0.000 0.886 216 E CB -0.179 29.527 29.700 0.010 0.000 0.866 216 E HN 0.520 nan 8.360 nan 0.000 0.493 217 R N -0.788 119.737 120.500 0.042 0.000 2.250 217 R HA 0.250 4.588 4.340 -0.003 0.000 0.194 217 R C 0.533 176.879 176.300 0.077 0.000 0.927 217 R CA 0.823 56.954 56.100 0.052 0.000 1.052 217 R CB 1.345 31.672 30.300 0.046 0.000 1.055 217 R HN 0.399 nan 8.270 nan 0.000 0.537 218 V N -2.784 117.185 119.914 0.092 0.000 3.007 218 V HA 0.764 4.882 4.120 -0.003 0.000 0.311 218 V C -0.139 176.043 176.094 0.147 0.000 1.120 218 V CA -1.182 61.204 62.300 0.144 0.000 0.980 218 V CB 1.635 33.547 31.823 0.149 0.000 1.033 218 V HN 0.091 nan 8.190 nan 0.000 0.429 219 G N 2.415 111.355 108.800 0.234 0.000 2.503 219 G HA2 0.567 4.525 3.960 -0.003 0.000 0.257 219 G HA3 0.567 4.525 3.960 -0.003 0.000 0.257 219 G C -0.654 174.306 174.900 0.101 0.000 1.214 219 G CA -0.738 44.427 45.100 0.108 0.000 0.839 219 G HN 0.860 nan 8.290 nan 0.000 0.559 220 L N 1.133 122.363 121.223 0.013 0.000 2.317 220 L HA 0.497 4.835 4.340 -0.003 0.000 0.281 220 L C -0.482 176.401 176.870 0.022 0.000 1.024 220 L CA -0.963 53.901 54.840 0.041 0.000 0.810 220 L CB 2.032 44.104 42.059 0.021 0.000 1.240 220 L HN 0.138 nan 8.230 nan 0.000 0.427 221 V N 3.990 123.967 119.914 0.104 0.000 2.487 221 V HA 0.360 4.477 4.120 -0.003 0.000 0.298 221 V C -0.417 175.829 176.094 0.252 0.000 1.028 221 V CA -0.600 61.768 62.300 0.113 0.000 0.860 221 V CB 2.323 34.245 31.823 0.166 0.000 0.991 221 V HN 0.450 nan 8.190 nan 0.000 0.427 222 L N 5.368 126.715 121.223 0.207 0.000 2.264 222 L HA 0.552 4.890 4.340 -0.003 0.000 0.289 222 L C -0.195 176.809 176.870 0.223 0.000 1.044 222 L CA 0.415 55.446 54.840 0.318 0.000 0.807 222 L CB 0.493 42.768 42.059 0.361 0.000 1.192 222 L HN 0.644 nan 8.230 nan 0.000 0.425 223 H N 3.611 122.774 119.070 0.155 0.000 2.533 223 H HA 0.466 5.020 4.556 -0.004 0.000 0.343 223 H C 0.649 175.993 175.328 0.026 0.000 1.160 223 H CA -0.197 55.917 56.048 0.109 0.000 1.218 223 H CB 1.896 31.751 29.762 0.156 0.000 1.566 223 H HN 0.845 nan 8.280 nan 0.000 0.522 224 G N 0.650 109.480 108.800 0.050 0.000 2.137 224 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.237 224 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.237 224 G C 1.017 175.578 174.900 -0.565 0.000 1.002 224 G CA 0.366 45.379 45.100 -0.145 0.000 0.702 224 G HN 0.762 nan 8.290 nan 0.000 0.515 225 A N -0.184 122.391 122.820 -0.408 0.000 2.168 225 A HA 0.183 4.501 4.320 -0.003 0.000 0.215 225 A C 1.993 179.340 177.584 -0.394 0.000 1.152 225 A CA 1.741 53.461 52.037 -0.529 0.000 0.716 225 A CB -0.219 18.881 19.000 0.167 0.000 0.794 225 A HN 0.432 nan 8.150 nan 0.000 0.465 226 D N 0.784 121.029 120.400 -0.257 0.000 2.154 226 D HA -0.175 4.463 4.640 -0.003 0.000 0.190 226 D C -0.419 175.827 176.300 -0.091 0.000 1.003 226 D CA 2.144 56.084 54.000 -0.101 0.000 0.849 226 D CB -1.176 39.585 40.800 -0.065 0.000 0.942 226 D HN 0.472 nan 8.370 nan 0.000 0.446 227 P HA 0.005 nan 4.420 nan 0.000 0.240 227 P C 0.423 177.759 177.300 0.060 0.000 1.190 227 P CA -0.014 63.061 63.100 -0.042 0.000 0.781 227 P CB 0.006 31.697 31.700 -0.014 0.000 0.931 228 F N 2.025 121.891 119.950 -0.140 0.000 2.586 228 F HA 0.174 4.700 4.527 -0.001 0.000 0.335 228 F C 1.860 177.375 175.800 -0.475 0.000 1.210 228 F CA -0.524 57.233 58.000 -0.405 0.000 1.359 228 F CB -0.667 37.888 39.000 -0.741 0.000 1.142 228 F HN -0.112 nan 8.300 nan 0.000 0.606 229 T N -1.965 112.428 114.554 -0.269 0.000 2.949 229 T HA 0.367 4.715 4.350 -0.003 0.000 0.287 229 T C 0.974 175.561 174.700 -0.188 0.000 1.034 229 T CA -0.807 61.201 62.100 -0.153 0.000 1.018 229 T CB 1.860 70.696 68.868 -0.053 0.000 1.135 229 T HN 0.481 nan 8.240 nan 0.000 0.532 230 K N 0.906 121.351 120.400 0.075 0.000 2.059 230 K HA -0.225 4.093 4.320 -0.003 0.000 0.212 230 K C 2.039 178.706 176.600 0.112 0.000 1.050 230 K CA 2.441 58.847 56.287 0.199 0.000 0.927 230 K CB -0.450 32.140 32.500 0.149 0.000 0.714 230 K HN 0.721 nan 8.250 nan 0.000 0.447 231 E N 0.645 120.854 120.200 0.015 0.000 2.051 231 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 231 E C 2.319 178.886 176.600 -0.055 0.000 0.991 231 E CA 1.669 58.056 56.400 -0.021 0.000 0.799 231 E CB -0.678 28.997 29.700 -0.042 0.000 0.748 231 E HN 0.486 nan 8.360 nan 0.000 0.449 232 I N 0.540 121.040 120.570 -0.117 0.000 2.163 232 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 232 I C 2.418 178.533 176.117 -0.003 0.000 1.085 232 I CA 1.223 62.434 61.300 -0.147 0.000 1.347 232 I CB -0.391 37.363 38.000 -0.410 0.000 1.044 232 I HN -0.110 nan 8.210 nan 0.000 0.408 233 F N 1.105 121.112 119.950 0.095 0.000 2.095 233 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 233 F C 2.638 178.482 175.800 0.073 0.000 1.104 233 F CA 1.259 59.334 58.000 0.125 0.000 1.232 233 F CB -0.962 38.118 39.000 0.133 0.000 0.987 233 F HN 0.062 nan 8.300 nan 0.000 0.475 234 E N 0.559 120.891 120.200 0.220 0.000 2.058 234 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 234 E C 2.506 179.128 176.600 0.036 0.000 0.997 234 E CA 2.032 58.495 56.400 0.105 0.000 0.801 234 E CB -0.746 28.986 29.700 0.054 0.000 0.746 234 E HN 0.450 nan 8.360 nan 0.000 0.450 235 K N 0.657 121.036 120.400 -0.034 0.000 2.097 235 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 235 K C 2.426 179.019 176.600 -0.011 0.000 1.050 235 K CA 1.383 57.583 56.287 -0.145 0.000 0.938 235 K CB -1.330 30.878 32.500 -0.487 0.000 0.718 235 K HN 0.214 nan 8.250 nan 0.000 0.442 236 C N 0.035 119.418 119.300 0.140 0.000 2.429 236 C HA 0.052 4.510 4.460 -0.003 0.000 0.277 236 C C 2.601 177.657 174.990 0.111 0.000 1.262 236 C CA 0.805 59.947 59.018 0.207 0.000 1.733 236 C CB -0.748 27.203 27.740 0.351 0.000 2.010 236 C HN 0.654 nan 8.230 nan 0.000 0.483 237 I N 1.200 121.833 120.570 0.104 0.000 2.252 237 I HA -0.133 4.035 4.170 -0.003 0.000 0.245 237 I C 2.931 179.051 176.117 0.004 0.000 1.102 237 I CA 2.012 63.340 61.300 0.047 0.000 1.385 237 I CB -0.708 37.328 38.000 0.060 0.000 1.064 237 I HN 0.451 nan 8.210 nan 0.000 0.414 238 E N 1.203 121.403 120.200 -0.000 0.000 2.160 238 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 238 E C 2.210 178.790 176.600 -0.034 0.000 0.991 238 E CA 1.721 58.106 56.400 -0.025 0.000 0.810 238 E CB -1.035 28.642 29.700 -0.038 0.000 0.742 238 E HN 0.621 nan 8.360 nan 0.000 0.466 239 R N -0.490 119.993 120.500 -0.028 0.000 2.702 239 R HA 0.583 4.921 4.340 -0.003 0.000 0.314 239 R C 1.771 178.040 176.300 -0.052 0.000 1.152 239 R CA 1.062 57.137 56.100 -0.041 0.000 1.097 239 R CB -1.071 29.205 30.300 -0.040 0.000 1.343 239 R HN 1.378 nan 8.270 nan 0.000 0.575 240 G N -1.231 107.543 108.800 -0.043 0.000 2.278 240 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.210 240 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.210 240 G C 0.337 175.210 174.900 -0.046 0.000 1.000 240 G CA -0.101 44.969 45.100 -0.049 0.000 0.635 240 G HN 0.719 nan 8.290 nan 0.000 0.495 241 V N 1.778 121.681 119.914 -0.018 0.000 2.493 241 V HA 0.413 4.531 4.120 -0.003 0.000 0.292 241 V C 1.391 177.439 176.094 -0.076 0.000 1.016 241 V CA 1.412 63.710 62.300 -0.004 0.000 1.097 241 V CB 1.167 33.044 31.823 0.089 0.000 0.947 241 V HN 1.151 nan 8.190 nan 0.000 0.479 242 A N 5.059 127.796 122.820 -0.138 0.000 2.469 242 A HA 0.381 4.699 4.320 -0.003 0.000 0.245 242 A C 0.658 178.071 177.584 -0.285 0.000 1.221 242 A CA -0.089 51.803 52.037 -0.241 0.000 0.946 242 A CB 0.229 19.067 19.000 -0.271 0.000 1.049 242 A HN 0.696 nan 8.150 nan 0.000 0.529 243 K N 0.219 120.483 120.400 -0.227 0.000 2.619 243 K HA 0.499 4.817 4.320 -0.003 0.000 0.251 243 K C -2.100 174.405 176.600 -0.160 0.000 0.987 243 K CA -0.267 55.864 56.287 -0.261 0.000 0.844 243 K CB 1.999 34.250 32.500 -0.415 0.000 1.237 243 K HN -0.082 nan 8.250 nan 0.000 0.447 244 V N 4.052 123.871 119.914 -0.159 0.000 2.313 244 V HA 0.270 4.388 4.120 -0.003 0.000 0.278 244 V C -0.537 175.469 176.094 -0.146 0.000 1.017 244 V CA -1.022 61.210 62.300 -0.114 0.000 0.823 244 V CB 1.136 32.846 31.823 -0.189 0.000 1.010 244 V HN 0.699 nan 8.190 nan 0.000 0.443 245 N N 3.479 122.078 118.700 -0.168 0.000 2.497 245 N HA 0.515 5.253 4.740 -0.003 0.000 0.271 245 N C -0.601 174.851 175.510 -0.097 0.000 1.142 245 N CA 0.013 52.942 53.050 -0.201 0.000 0.965 245 N CB 1.658 39.909 38.487 -0.394 0.000 1.077 245 N HN 0.428 nan 8.380 nan 0.000 0.462 246 V N 2.060 121.935 119.914 -0.066 0.000 2.760 246 V HA 0.429 4.547 4.120 -0.003 0.000 0.309 246 V C 0.432 176.537 176.094 0.019 0.000 1.077 246 V CA -0.694 61.599 62.300 -0.011 0.000 0.910 246 V CB 2.085 33.906 31.823 -0.003 0.000 1.008 246 V HN 0.676 nan 8.190 nan 0.000 0.424 247 N N 3.426 122.164 118.700 0.063 0.000 3.502 247 N HA 0.138 4.876 4.740 -0.003 0.000 0.226 247 N C 1.771 177.356 175.510 0.125 0.000 1.133 247 N CA 0.928 54.053 53.050 0.125 0.000 1.143 247 N CB 0.212 38.830 38.487 0.217 0.000 1.346 247 N HN 0.488 nan 8.380 nan 0.000 0.720 248 R N 1.035 121.595 120.500 0.100 0.000 2.105 248 R HA 0.197 4.535 4.340 -0.003 0.000 0.239 248 R C 2.293 178.633 176.300 0.067 0.000 1.135 248 R CA 2.092 58.238 56.100 0.076 0.000 0.967 248 R CB -1.877 28.447 30.300 0.040 0.000 0.861 248 R HN 0.473 nan 8.270 nan 0.000 0.442 249 A N 0.188 123.044 122.820 0.059 0.000 1.978 249 A HA 0.031 4.349 4.320 -0.003 0.000 0.220 249 A C 2.488 180.116 177.584 0.073 0.000 1.170 249 A CA 1.813 53.888 52.037 0.063 0.000 0.636 249 A CB -0.227 18.816 19.000 0.071 0.000 0.810 249 A HN 0.380 nan 8.150 nan 0.000 0.448 250 V N 0.101 120.063 119.914 0.079 0.000 2.436 250 V HA -0.109 4.009 4.120 -0.003 0.000 0.240 250 V C 2.033 178.194 176.094 0.112 0.000 1.040 250 V CA 1.507 63.859 62.300 0.087 0.000 1.052 250 V CB -0.773 31.095 31.823 0.074 0.000 0.707 250 V HN 0.512 nan 8.190 nan 0.000 0.469 251 N N 0.873 119.649 118.700 0.127 0.000 2.309 251 N HA -0.131 4.607 4.740 -0.003 0.000 0.182 251 N C 1.574 177.171 175.510 0.146 0.000 1.018 251 N CA 1.155 54.295 53.050 0.151 0.000 0.876 251 N CB -0.416 38.185 38.487 0.190 0.000 0.972 251 N HN 0.500 nan 8.380 nan 0.000 0.434 252 N N 1.027 119.791 118.700 0.106 0.000 2.364 252 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 252 N C 1.322 176.890 175.510 0.097 0.000 1.022 252 N CA 0.675 53.776 53.050 0.085 0.000 0.883 252 N CB 0.161 38.681 38.487 0.054 0.000 0.965 252 N HN 0.177 nan 8.380 nan 0.000 0.438 253 E N -0.399 119.867 120.200 0.110 0.000 2.150 253 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 253 E C 1.474 178.146 176.600 0.119 0.000 0.985 253 E CA 0.701 57.159 56.400 0.097 0.000 0.814 253 E CB -0.362 29.394 29.700 0.093 0.000 0.752 253 E HN 0.580 nan 8.360 nan 0.000 0.466 254 Y N 1.317 121.640 120.300 0.037 0.000 2.200 254 Y HA -0.177 4.371 4.550 -0.004 0.000 0.290 254 Y C 2.180 178.088 175.900 0.013 0.000 1.137 254 Y CA 1.086 59.208 58.100 0.037 0.000 1.163 254 Y CB -0.227 38.268 38.460 0.059 0.000 0.988 254 Y HN -0.200 nan 8.280 nan 0.000 0.518 255 V N 0.956 121.010 119.914 0.233 0.000 2.427 255 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 255 V C 2.700 178.791 176.094 -0.005 0.000 1.051 255 V CA 2.445 64.810 62.300 0.108 0.000 1.048 255 V CB -1.527 30.356 31.823 0.100 0.000 0.666 255 V HN 0.526 nan 8.190 nan 0.000 0.456 256 K N -0.087 120.316 120.400 0.005 0.000 2.002 256 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 256 K C 2.229 178.800 176.600 -0.049 0.000 1.048 256 K CA 1.989 58.267 56.287 -0.015 0.000 0.930 256 K CB -1.313 31.188 32.500 0.003 0.000 0.714 256 K HN 0.312 nan 8.250 nan 0.000 0.438 257 V N 1.284 121.154 119.914 -0.072 0.000 2.282 257 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 257 V C 2.778 178.789 176.094 -0.139 0.000 1.057 257 V CA 2.212 64.450 62.300 -0.103 0.000 1.032 257 V CB -0.494 31.259 31.823 -0.118 0.000 0.645 257 V HN 0.551 nan 8.190 nan 0.000 0.447 258 M N -0.896 118.579 119.600 -0.208 0.000 2.117 258 M HA -0.134 4.344 4.480 -0.003 0.000 0.262 258 M C 2.272 178.506 176.300 -0.109 0.000 1.065 258 M CA 1.565 56.746 55.300 -0.197 0.000 1.114 258 M CB -1.355 31.087 32.600 -0.264 0.000 1.361 258 M HN 0.273 nan 8.290 nan 0.000 0.408 259 R N 0.534 120.986 120.500 -0.080 0.000 2.083 259 R HA -0.170 4.168 4.340 -0.003 0.000 0.237 259 R C 2.311 178.583 176.300 -0.047 0.000 1.137 259 R CA 2.290 58.360 56.100 -0.050 0.000 0.951 259 R CB -0.143 30.136 30.300 -0.035 0.000 0.851 259 R HN 0.533 nan 8.270 nan 0.000 0.434 260 E N 0.756 120.926 120.200 -0.050 0.000 2.158 260 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 260 E C 1.649 178.220 176.600 -0.048 0.000 0.982 260 E CA 0.984 57.358 56.400 -0.042 0.000 0.823 260 E CB 0.029 29.708 29.700 -0.035 0.000 0.766 260 E HN 0.201 nan 8.360 nan 0.000 0.468 261 K N -1.217 119.144 120.400 -0.065 0.000 2.412 261 K HA 0.438 4.756 4.320 -0.003 0.000 0.202 261 K C 0.886 177.443 176.600 -0.071 0.000 1.102 261 K CA 0.513 56.761 56.287 -0.065 0.000 1.027 261 K CB 0.829 33.286 32.500 -0.072 0.000 0.931 261 K HN 0.346 nan 8.250 nan 0.000 0.557 262 A N 0.708 123.479 122.820 -0.081 0.000 2.520 262 A HA 0.406 4.724 4.320 -0.003 0.000 0.235 262 A C 1.354 178.906 177.584 -0.054 0.000 1.065 262 A CA 1.216 53.206 52.037 -0.078 0.000 0.764 262 A CB -0.379 18.575 19.000 -0.077 0.000 1.002 262 A HN 0.514 nan 8.150 nan 0.000 0.502 263 G N 0.404 109.175 108.800 -0.048 0.000 2.377 263 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.250 263 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.250 263 G C 1.588 176.469 174.900 -0.031 0.000 1.039 263 G CA 1.532 46.612 45.100 -0.034 0.000 0.625 263 G HN 1.893 nan 8.290 nan 0.000 0.526 264 S N -0.642 115.036 115.700 -0.036 0.000 2.468 264 S HA 0.484 4.952 4.470 -0.003 0.000 0.226 264 S C 1.094 175.674 174.600 -0.034 0.000 1.051 264 S CA 0.494 58.675 58.200 -0.031 0.000 0.943 264 S CB -0.033 63.149 63.200 -0.030 0.000 0.810 264 S HN 0.474 nan 8.310 nan 0.000 0.509 265 L N 2.534 123.730 121.223 -0.045 0.000 2.343 265 L HA 0.512 4.850 4.340 -0.003 0.000 0.275 265 L C -2.344 174.496 176.870 -0.051 0.000 1.056 265 L CA -2.514 52.298 54.840 -0.047 0.000 0.804 265 L CB 1.282 43.307 42.059 -0.057 0.000 1.203 265 L HN 0.145 nan 8.230 nan 0.000 0.440 266 P HA 0.132 nan 4.420 nan 0.000 0.270 266 P C 1.017 178.279 177.300 -0.063 0.000 1.223 266 P CA -0.229 62.849 63.100 -0.037 0.000 0.785 266 P CB 0.800 32.490 31.700 -0.018 0.000 0.923 267 I N 0.450 120.981 120.570 -0.065 0.000 2.145 267 I HA -0.339 3.829 4.170 -0.003 0.000 0.244 267 I C 2.319 178.358 176.117 -0.131 0.000 1.075 267 I CA 2.553 63.776 61.300 -0.128 0.000 1.332 267 I CB -1.144 36.830 38.000 -0.044 0.000 1.033 267 I HN 0.505 nan 8.210 nan 0.000 0.410 268 T N -0.684 113.881 114.554 0.017 0.000 2.665 268 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 268 T C 2.069 176.797 174.700 0.046 0.000 1.035 268 T CA 0.980 63.136 62.100 0.092 0.000 1.151 268 T CB -0.371 68.540 68.868 0.071 0.000 0.862 268 T HN 0.201 nan 8.240 nan 0.000 0.438 269 R N 1.164 121.660 120.500 -0.007 0.000 2.092 269 R HA 0.183 4.521 4.340 -0.003 0.000 0.231 269 R C 2.659 178.930 176.300 -0.048 0.000 1.119 269 R CA 0.842 56.932 56.100 -0.017 0.000 0.970 269 R CB -1.161 29.125 30.300 -0.024 0.000 0.864 269 R HN 0.467 nan 8.270 nan 0.000 0.440 270 L N 0.054 121.206 121.223 -0.119 0.000 2.012 270 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 270 L C 2.581 179.361 176.870 -0.149 0.000 1.073 270 L CA 1.441 56.171 54.840 -0.183 0.000 0.748 270 L CB -0.693 41.193 42.059 -0.289 0.000 0.891 270 L HN 0.256 nan 8.230 nan 0.000 0.431 271 H N 0.194 119.264 119.070 0.000 0.000 2.352 271 H HA -0.160 4.394 4.556 -0.004 0.000 0.299 271 H C 2.214 177.561 175.328 0.031 0.000 1.097 271 H CA 1.644 57.712 56.048 0.033 0.000 1.311 271 H CB -0.166 29.627 29.762 0.051 0.000 1.377 271 H HN 0.505 nan 8.280 nan 0.000 0.504 272 E N 0.604 120.876 120.200 0.120 0.000 2.072 272 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 272 E C 2.168 178.796 176.600 0.048 0.000 0.985 272 E CA 0.565 57.010 56.400 0.075 0.000 0.801 272 E CB 0.058 29.787 29.700 0.048 0.000 0.750 272 E HN 0.549 nan 8.360 nan 0.000 0.452 273 E N 0.683 120.895 120.200 0.020 0.000 2.047 273 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 273 E C 2.533 179.139 176.600 0.010 0.000 0.987 273 E CA 1.595 57.996 56.400 0.001 0.000 0.799 273 E CB -0.120 29.563 29.700 -0.029 0.000 0.752 273 E HN 0.250 nan 8.360 nan 0.000 0.449 274 V N -0.285 119.631 119.914 0.002 0.000 2.343 274 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 274 V C 2.175 178.344 176.094 0.125 0.000 1.051 274 V CA 2.189 64.512 62.300 0.039 0.000 1.036 274 V CB -1.242 30.564 31.823 -0.028 0.000 0.654 274 V HN 0.102 nan 8.190 nan 0.000 0.451 275 T N 1.320 115.951 114.554 0.129 0.000 2.674 275 T HA -0.162 4.186 4.350 -0.003 0.000 0.265 275 T C 1.873 176.621 174.700 0.079 0.000 1.039 275 T CA 2.061 64.230 62.100 0.116 0.000 1.150 275 T CB -0.620 68.309 68.868 0.102 0.000 0.864 275 T HN 0.573 nan 8.240 nan 0.000 0.427 276 N N 1.794 120.527 118.700 0.056 0.000 2.069 276 N HA -0.062 4.676 4.740 -0.003 0.000 0.191 276 N C 2.178 177.715 175.510 0.045 0.000 1.031 276 N CA 1.508 54.580 53.050 0.038 0.000 0.852 276 N CB -0.832 37.669 38.487 0.022 0.000 1.018 276 N HN 0.453 nan 8.380 nan 0.000 0.423 277 A N 1.334 124.184 122.820 0.049 0.000 1.883 277 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 277 A C 2.339 179.966 177.584 0.071 0.000 1.186 277 A CA 1.553 53.622 52.037 0.053 0.000 0.624 277 A CB -0.550 18.477 19.000 0.045 0.000 0.822 277 A HN 0.212 nan 8.150 nan 0.000 0.444 278 M N -1.275 118.381 119.600 0.093 0.000 2.132 278 M HA -0.198 4.280 4.480 -0.003 0.000 0.263 278 M C 2.541 178.888 176.300 0.078 0.000 1.065 278 M CA 1.887 57.247 55.300 0.100 0.000 1.122 278 M CB -0.383 32.295 32.600 0.129 0.000 1.365 278 M HN 0.658 nan 8.290 nan 0.000 0.411 279 Q N 0.465 120.307 119.800 0.070 0.000 2.084 279 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 279 Q C 2.034 178.072 176.000 0.064 0.000 0.978 279 Q CA 1.915 57.754 55.803 0.061 0.000 0.844 279 Q CB -0.086 28.681 28.738 0.049 0.000 0.898 279 Q HN 0.531 nan 8.270 nan 0.000 0.426 280 A N 0.798 123.654 122.820 0.060 0.000 1.908 280 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 280 A C 2.279 179.900 177.584 0.062 0.000 1.181 280 A CA 1.852 53.926 52.037 0.062 0.000 0.627 280 A CB -0.992 18.039 19.000 0.053 0.000 0.818 280 A HN 0.572 nan 8.150 nan 0.000 0.445 281 A N -0.695 122.163 122.820 0.063 0.000 1.933 281 A HA 0.032 4.350 4.320 -0.003 0.000 0.218 281 A C 2.217 179.836 177.584 0.058 0.000 1.175 281 A CA 1.723 53.798 52.037 0.064 0.000 0.628 281 A CB -0.833 18.209 19.000 0.069 0.000 0.814 281 A HN 0.393 nan 8.150 nan 0.000 0.444 282 V N 0.176 120.122 119.914 0.053 0.000 2.358 282 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 282 V C 2.378 178.493 176.094 0.034 0.000 1.047 282 V CA 2.201 64.524 62.300 0.039 0.000 1.035 282 V CB -0.877 30.968 31.823 0.036 0.000 0.658 282 V HN 0.628 nan 8.190 nan 0.000 0.452 283 E N 0.512 120.741 120.200 0.048 0.000 2.085 283 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 283 E C 2.509 179.130 176.600 0.034 0.000 0.994 283 E CA 1.784 58.209 56.400 0.043 0.000 0.801 283 E CB -0.304 29.439 29.700 0.072 0.000 0.743 283 E HN 0.704 nan 8.360 nan 0.000 0.453 284 K N 1.341 121.770 120.400 0.048 0.000 2.001 284 K HA -0.204 4.114 4.320 -0.003 0.000 0.214 284 K C 1.939 178.572 176.600 0.056 0.000 1.050 284 K CA 1.875 58.196 56.287 0.057 0.000 0.934 284 K CB -1.293 31.251 32.500 0.073 0.000 0.718 284 K HN 0.067 nan 8.250 nan 0.000 0.443 285 I N 0.695 121.293 120.570 0.046 0.000 2.151 285 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 285 I C 2.910 178.997 176.117 -0.049 0.000 1.080 285 I CA 2.066 63.365 61.300 -0.000 0.000 1.339 285 I CB -0.235 37.749 38.000 -0.027 0.000 1.039 285 I HN 0.366 nan 8.210 nan 0.000 0.409 286 M N -0.335 119.249 119.600 -0.027 0.000 2.108 286 M HA -0.255 4.223 4.480 -0.003 0.000 0.261 286 M C 1.790 178.075 176.300 -0.024 0.000 1.066 286 M CA 1.671 56.953 55.300 -0.031 0.000 1.107 286 M CB -0.545 32.040 32.600 -0.025 0.000 1.356 286 M HN 0.217 nan 8.290 nan 0.000 0.406 287 D N 0.168 120.565 120.400 -0.004 0.000 2.103 287 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 287 D C 1.970 178.293 176.300 0.038 0.000 0.978 287 D CA 1.339 55.345 54.000 0.010 0.000 0.829 287 D CB -0.214 40.597 40.800 0.020 0.000 0.981 287 D HN 0.362 nan 8.370 nan 0.000 0.464 288 M N 0.412 120.052 119.600 0.066 0.000 2.149 288 M HA -0.101 4.377 4.480 -0.003 0.000 0.261 288 M C 2.001 178.360 176.300 0.097 0.000 1.064 288 M CA 1.188 56.572 55.300 0.140 0.000 1.102 288 M CB -0.190 32.579 32.600 0.281 0.000 1.369 288 M HN 0.088 nan 8.290 nan 0.000 0.408 289 I N -3.196 117.350 120.570 -0.040 0.000 3.904 289 I HA 0.139 4.307 4.170 -0.003 0.000 0.333 289 I C -0.710 175.449 176.117 0.069 0.000 1.361 289 I CA -0.155 61.110 61.300 -0.058 0.000 1.116 289 I CB -0.160 37.677 38.000 -0.270 0.000 1.028 289 I HN 0.147 nan 8.210 nan 0.000 0.398 290 D N 1.844 122.275 120.400 0.051 0.000 2.837 290 D HA -0.201 4.437 4.640 -0.003 0.000 0.230 290 D C 1.456 177.710 176.300 -0.076 0.000 1.152 290 D CA 1.230 55.247 54.000 0.028 0.000 0.736 290 D CB -1.249 39.602 40.800 0.086 0.000 1.084 290 D HN 0.735 nan 8.370 nan 0.000 0.429 291 S N -1.973 113.694 115.700 -0.056 0.000 2.478 291 S HA -0.018 4.450 4.470 -0.003 0.000 0.222 291 S C 1.021 175.488 174.600 -0.222 0.000 1.008 291 S CA 0.296 58.390 58.200 -0.177 0.000 0.928 291 S CB 0.233 63.467 63.200 0.057 0.000 0.781 291 S HN 0.188 nan 8.310 nan 0.000 0.518 292 T N 2.376 116.851 114.554 -0.131 0.000 2.923 292 T HA 0.407 4.755 4.350 -0.003 0.000 0.304 292 T C 1.459 176.080 174.700 -0.131 0.000 1.044 292 T CA 1.163 63.194 62.100 -0.114 0.000 1.141 292 T CB 0.075 68.894 68.868 -0.082 0.000 1.023 292 T HN 0.987 nan 8.240 nan 0.000 0.533 293 G N 2.976 111.708 108.800 -0.113 0.000 2.304 293 G HA2 -0.300 3.657 3.960 -0.003 0.000 0.252 293 G HA3 -0.300 3.657 3.960 -0.003 0.000 0.252 293 G C 1.236 176.107 174.900 -0.049 0.000 1.014 293 G CA 0.372 45.429 45.100 -0.073 0.000 0.619 293 G HN 0.608 nan 8.290 nan 0.000 0.525 294 K N 0.835 121.155 120.400 -0.133 0.000 2.283 294 K HA 0.282 4.600 4.320 -0.003 0.000 0.202 294 K C 2.740 179.309 176.600 -0.051 0.000 1.048 294 K CA 1.372 57.601 56.287 -0.097 0.000 0.948 294 K CB -0.548 31.556 32.500 -0.660 0.000 0.742 294 K HN 0.755 nan 8.250 nan 0.000 0.458 295 A N 1.404 124.139 122.820 -0.143 0.000 2.015 295 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 295 A C 2.095 179.520 177.584 -0.266 0.000 1.163 295 A CA 1.452 53.381 52.037 -0.181 0.000 0.646 295 A CB -0.363 18.552 19.000 -0.142 0.000 0.806 295 A HN 0.455 nan 8.150 nan 0.000 0.448 296 E N -1.053 118.913 120.200 -0.390 0.000 2.219 296 E HA -0.208 4.140 4.350 -0.003 0.000 0.198 296 E C 0.770 176.920 176.600 -0.749 0.000 0.998 296 E CA 1.390 57.393 56.400 -0.663 0.000 0.818 296 E CB -0.167 28.943 29.700 -0.982 0.000 0.741 296 E HN 0.695 nan 8.360 nan 0.000 0.477 297 F N -0.497 119.383 119.950 -0.117 0.000 2.695 297 F HA 0.306 4.831 4.527 -0.003 0.000 0.303 297 F C 0.766 176.405 175.800 -0.269 0.000 1.091 297 F CA -0.111 57.841 58.000 -0.080 0.000 1.300 297 F CB 0.209 39.256 39.000 0.079 0.000 1.071 297 F HN -0.106 nan 8.300 nan 0.000 0.578 298 M N 0.000 119.395 119.600 -0.342 0.000 2.572 298 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 298 M CA 0.000 54.998 55.300 -0.504 0.000 0.988 298 M CB 0.000 32.225 32.600 -0.626 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411