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 2br8_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 A N 1.286 124.087 122.820 -0.031 0.000 5.236 2 A HA -0.397 3.923 4.320 -0.000 0.000 0.362 2 A C 0.939 178.501 177.584 -0.038 0.000 1.578 2 A CA 2.449 54.469 52.037 -0.029 0.000 0.710 2 A CB -1.728 17.261 19.000 -0.018 0.000 1.528 2 A HN 0.908 nan 8.150 nan 0.000 0.421 3 N N -0.624 118.061 118.700 -0.026 0.000 2.331 3 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 3 N C 1.587 177.060 175.510 -0.062 0.000 1.019 3 N CA 1.454 54.501 53.050 -0.005 0.000 0.881 3 N CB -0.408 38.101 38.487 0.037 0.000 0.972 3 N HN 0.596 nan 8.380 nan 0.000 0.435 4 L N 1.694 122.847 121.223 -0.117 0.000 2.027 4 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 4 L C 2.195 178.878 176.870 -0.311 0.000 1.074 4 L CA 1.392 56.086 54.840 -0.243 0.000 0.745 4 L CB -0.603 41.349 42.059 -0.178 0.000 0.898 4 L HN 0.043 nan 8.230 nan 0.000 0.433 5 M N -0.889 118.595 119.600 -0.194 0.000 2.106 5 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 5 M C 2.489 178.678 176.300 -0.186 0.000 1.068 5 M CA 2.103 57.299 55.300 -0.174 0.000 1.100 5 M CB -0.923 31.617 32.600 -0.101 0.000 1.351 5 M HN 0.296 nan 8.290 nan 0.000 0.404 6 R N 0.890 121.312 120.500 -0.130 0.000 2.073 6 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 6 R C 2.278 178.493 176.300 -0.141 0.000 1.134 6 R CA 1.447 57.505 56.100 -0.070 0.000 0.952 6 R CB -0.406 29.909 30.300 0.025 0.000 0.850 6 R HN 0.264 nan 8.270 nan 0.000 0.433 7 L N 1.510 122.548 121.223 -0.308 0.000 2.012 7 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 7 L C 1.771 178.135 176.870 -0.845 0.000 1.073 7 L CA 1.952 56.303 54.840 -0.815 0.000 0.748 7 L CB -0.341 41.023 42.059 -1.157 0.000 0.891 7 L HN 0.121 nan 8.230 nan 0.000 0.431 8 K N -1.275 118.632 120.400 -0.822 0.000 2.097 8 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 8 K C 2.334 178.559 176.600 -0.625 0.000 1.050 8 K CA 1.282 57.021 56.287 -0.912 0.000 0.938 8 K CB -0.250 31.860 32.500 -0.651 0.000 0.718 8 K HN 0.405 nan 8.250 nan 0.000 0.442 9 S N 1.335 116.829 115.700 -0.344 0.000 2.355 9 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 9 S C 1.464 175.969 174.600 -0.159 0.000 1.031 9 S CA 1.487 59.586 58.200 -0.169 0.000 0.993 9 S CB -0.235 62.904 63.200 -0.102 0.000 0.859 9 S HN 0.166 nan 8.310 nan 0.000 0.453 10 D N 1.285 121.577 120.400 -0.180 0.000 2.133 10 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 10 D C 1.919 178.129 176.300 -0.150 0.000 0.997 10 D CA 1.094 55.029 54.000 -0.110 0.000 0.840 10 D CB -0.380 40.397 40.800 -0.038 0.000 0.947 10 D HN 0.395 nan 8.370 nan 0.000 0.452 11 L N -1.067 119.941 121.223 -0.359 0.000 2.072 11 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 11 L C 2.043 178.853 176.870 -0.100 0.000 1.079 11 L CA 0.860 55.490 54.840 -0.350 0.000 0.752 11 L CB -0.232 41.404 42.059 -0.705 0.000 0.906 11 L HN 0.037 nan 8.230 nan 0.000 0.436 12 F N -1.588 118.363 119.950 0.003 0.000 2.678 12 F HA 0.109 4.636 4.527 -0.000 0.000 0.291 12 F C 1.779 177.593 175.800 0.025 0.000 1.123 12 F CA -0.032 57.986 58.000 0.029 0.000 1.395 12 F CB 0.107 39.121 39.000 0.023 0.000 1.121 12 F HN 0.043 nan 8.300 nan 0.000 0.592 13 N N 0.285 119.070 118.700 0.141 0.000 2.254 13 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 13 N C 0.477 176.026 175.510 0.066 0.000 1.107 13 N CA -0.190 52.916 53.050 0.094 0.000 0.869 13 N CB 0.205 38.726 38.487 0.056 0.000 0.983 13 N HN 0.068 nan 8.380 nan 0.000 0.487 14 R N 1.686 122.223 120.500 0.063 0.000 4.902 14 R HA 0.177 4.517 4.340 -0.000 0.000 0.201 14 R C 0.280 176.624 176.300 0.074 0.000 2.020 14 R CA -0.127 56.007 56.100 0.057 0.000 1.674 14 R CB -0.270 30.060 30.300 0.050 0.000 1.349 14 R HN 0.060 nan 8.270 nan 0.000 0.813 15 S N 0.868 116.615 115.700 0.077 0.000 3.276 15 S HA -0.217 4.253 4.470 -0.000 0.000 0.600 15 S C -2.206 172.462 174.600 0.113 0.000 2.832 15 S CA 0.677 58.929 58.200 0.086 0.000 4.020 15 S CB -1.414 61.825 63.200 0.065 0.000 0.685 15 S HN 0.392 nan 8.310 nan 0.000 1.252 16 P HA 0.556 nan 4.420 nan 0.000 0.301 16 P C -0.558 176.821 177.300 0.131 0.000 1.350 16 P CA -0.797 62.363 63.100 0.100 0.000 0.941 16 P CB 0.804 32.549 31.700 0.075 0.000 1.128 17 M N 2.674 122.355 119.600 0.135 0.000 2.240 17 M HA 0.088 4.568 4.480 -0.000 0.000 0.317 17 M C -0.141 176.277 176.300 0.197 0.000 1.087 17 M CA -0.183 55.228 55.300 0.184 0.000 1.176 17 M CB 0.176 32.877 32.600 0.169 0.000 1.439 17 M HN 0.362 nan 8.290 nan 0.000 0.452 18 Y N 5.523 125.887 120.300 0.107 0.000 2.620 18 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 18 Y C -1.781 174.106 175.900 -0.022 0.000 1.186 18 Y CA -1.372 56.733 58.100 0.009 0.000 1.467 18 Y CB 0.351 38.789 38.460 -0.037 0.000 1.262 18 Y HN 0.433 nan 8.280 nan 0.000 0.550 19 P HA 0.253 nan 4.420 nan 0.000 0.261 19 P C 0.019 176.977 177.300 -0.569 0.000 1.352 19 P CA 0.847 63.709 63.100 -0.398 0.000 0.891 19 P CB -0.034 31.516 31.700 -0.250 0.000 1.383 20 G N 1.433 109.408 108.800 -1.374 0.000 2.746 20 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 20 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 20 G C -3.124 171.236 174.900 -0.900 0.000 1.350 20 G CA -0.774 43.655 45.100 -1.119 0.000 0.837 20 G HN 0.108 nan 8.290 nan 0.000 0.564 21 P HA 0.569 nan 4.420 nan 0.000 0.277 21 P C 0.309 177.505 177.300 -0.172 0.000 1.271 21 P CA 0.539 63.434 63.100 -0.342 0.000 0.795 21 P CB 1.292 32.769 31.700 -0.371 0.000 1.101 22 T N -4.099 110.414 114.554 -0.067 0.000 2.778 22 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 22 T C 1.037 175.756 174.700 0.031 0.000 1.144 22 T CA -0.816 61.296 62.100 0.020 0.000 1.010 22 T CB 1.181 70.050 68.868 0.002 0.000 1.325 22 T HN 0.163 nan 8.240 nan 0.000 0.515 23 K N 0.225 120.653 120.400 0.047 0.000 2.103 23 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 23 K C 1.515 178.092 176.600 -0.037 0.000 1.048 23 K CA 1.847 58.140 56.287 0.010 0.000 0.930 23 K CB -0.151 32.337 32.500 -0.020 0.000 0.716 23 K HN 0.527 nan 8.250 nan 0.000 0.444 24 D N 0.475 120.858 120.400 -0.027 0.000 2.194 24 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 24 D C 0.181 176.468 176.300 -0.022 0.000 0.964 24 D CA 1.038 55.019 54.000 -0.032 0.000 0.846 24 D CB 0.095 40.882 40.800 -0.023 0.000 0.962 24 D HN 0.142 nan 8.370 nan 0.000 0.490 25 D N 0.686 121.076 120.400 -0.015 0.000 2.502 25 D HA 0.158 4.798 4.640 -0.000 0.000 0.301 25 D C -2.562 173.729 176.300 -0.016 0.000 1.202 25 D CA -2.099 51.896 54.000 -0.008 0.000 0.878 25 D CB 1.196 42.002 40.800 0.010 0.000 1.062 25 D HN -0.080 nan 8.370 nan 0.000 0.499 26 P HA 0.308 nan 4.420 nan 0.000 0.276 26 P C -0.877 176.413 177.300 -0.018 0.000 1.261 26 P CA -0.759 62.334 63.100 -0.011 0.000 0.800 26 P CB 1.594 33.306 31.700 0.020 0.000 1.066 27 L N -0.028 121.183 121.223 -0.021 0.000 2.422 27 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 27 L C -0.692 176.203 176.870 0.042 0.000 0.984 27 L CA -0.100 54.737 54.840 -0.006 0.000 0.819 27 L CB 2.330 44.350 42.059 -0.064 0.000 1.330 27 L HN 0.231 nan 8.230 nan 0.000 0.410 28 T N 3.313 117.912 114.554 0.075 0.000 2.758 28 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 28 T C -0.876 173.917 174.700 0.155 0.000 0.981 28 T CA -0.267 61.890 62.100 0.094 0.000 0.965 28 T CB 1.073 69.982 68.868 0.068 0.000 0.927 28 T HN 0.311 nan 8.240 nan 0.000 0.448 29 V N 4.512 124.516 119.914 0.150 0.000 2.384 29 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 29 V C 0.399 176.567 176.094 0.124 0.000 1.020 29 V CA -0.757 61.659 62.300 0.193 0.000 0.850 29 V CB 1.748 33.668 31.823 0.162 0.000 0.987 29 V HN 0.902 nan 8.190 nan 0.000 0.436 30 T N 6.607 121.230 114.554 0.116 0.000 2.767 30 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 30 T C -0.428 174.270 174.700 -0.003 0.000 0.963 30 T CA -0.170 61.957 62.100 0.045 0.000 1.019 30 T CB 1.147 70.031 68.868 0.027 0.000 0.923 30 T HN 0.327 nan 8.240 nan 0.000 0.468 31 L N 2.770 123.956 121.223 -0.063 0.000 2.330 31 L HA 0.873 5.213 4.340 -0.000 0.000 0.271 31 L C 0.214 176.924 176.870 -0.268 0.000 1.013 31 L CA 0.082 54.800 54.840 -0.204 0.000 0.816 31 L CB 1.718 43.643 42.059 -0.222 0.000 1.287 31 L HN 0.823 nan 8.230 nan 0.000 0.435 32 G N 1.998 110.504 108.800 -0.491 0.000 2.755 32 G HA2 0.545 4.505 3.960 -0.000 0.000 0.297 32 G HA3 0.545 4.505 3.960 -0.000 0.000 0.297 32 G C -1.964 172.551 174.900 -0.641 0.000 1.441 32 G CA -0.411 44.451 45.100 -0.397 0.000 0.964 32 G HN 0.250 nan 8.290 nan 0.000 0.540 33 F N 0.461 120.312 119.950 -0.165 0.000 2.495 33 F HA 0.622 5.149 4.527 -0.000 0.000 0.327 33 F C 0.462 176.217 175.800 -0.075 0.000 1.103 33 F CA -0.743 57.151 58.000 -0.177 0.000 0.949 33 F CB 3.082 41.881 39.000 -0.336 0.000 1.142 33 F HN 0.247 nan 8.300 nan 0.000 0.457 34 T N 4.368 119.017 114.554 0.158 0.000 2.893 34 T HA 0.312 4.662 4.350 -0.000 0.000 0.324 34 T C -0.756 173.952 174.700 0.014 0.000 1.082 34 T CA -0.385 61.760 62.100 0.076 0.000 0.983 34 T CB 0.466 69.390 68.868 0.093 0.000 1.005 34 T HN 0.348 nan 8.240 nan 0.000 0.475 35 L N 3.891 125.151 121.223 0.061 0.000 2.369 35 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 35 L C 1.302 178.248 176.870 0.126 0.000 1.108 35 L CA 0.566 55.468 54.840 0.104 0.000 0.852 35 L CB 0.655 42.775 42.059 0.102 0.000 1.169 35 L HN 0.622 nan 8.230 nan 0.000 0.452 36 Q N 1.818 121.613 119.800 -0.008 0.000 2.324 36 Q HA 0.114 4.454 4.340 -0.000 0.000 0.207 36 Q C -0.508 175.378 176.000 -0.190 0.000 0.928 36 Q CA 0.511 56.239 55.803 -0.125 0.000 0.890 36 Q CB 0.711 29.266 28.738 -0.305 0.000 1.001 36 Q HN 0.768 nan 8.270 nan 0.000 0.517 37 D N -1.180 119.184 120.400 -0.060 0.000 2.787 37 D HA 0.241 4.881 4.640 -0.000 0.000 0.215 37 D C -1.537 174.846 176.300 0.138 0.000 1.246 37 D CA -0.368 53.564 54.000 -0.113 0.000 0.798 37 D CB 1.303 42.026 40.800 -0.127 0.000 1.649 37 D HN -0.012 nan 8.370 nan 0.000 0.507 38 I N 3.897 124.623 120.570 0.261 0.000 2.281 38 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 38 I C 1.457 177.687 176.117 0.189 0.000 1.085 38 I CA -0.454 60.911 61.300 0.107 0.000 1.257 38 I CB 1.263 39.192 38.000 -0.118 0.000 1.430 38 I HN 0.282 nan 8.210 nan 0.000 0.489 39 V N 5.329 125.306 119.914 0.105 0.000 2.283 39 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 39 V C 0.849 177.057 176.094 0.190 0.000 1.039 39 V CA 1.412 63.788 62.300 0.127 0.000 1.016 39 V CB -0.289 31.565 31.823 0.051 0.000 0.650 39 V HN 0.695 nan 8.190 nan 0.000 0.449 40 K N -0.747 119.713 120.400 0.099 0.000 2.498 40 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 40 K C -1.886 174.699 176.600 -0.025 0.000 0.933 40 K CA -0.411 55.934 56.287 0.097 0.000 0.806 40 K CB 2.600 35.138 32.500 0.064 0.000 1.301 40 K HN -0.065 nan 8.250 nan 0.000 0.432 41 V N 2.805 122.723 119.914 0.008 0.000 2.555 41 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 41 V C -1.191 174.911 176.094 0.014 0.000 1.038 41 V CA -0.538 61.734 62.300 -0.046 0.000 0.887 41 V CB 1.845 33.623 31.823 -0.075 0.000 0.991 41 V HN 0.815 nan 8.190 nan 0.000 0.434 42 D N 2.232 122.620 120.400 -0.020 0.000 2.505 42 D HA 0.269 4.909 4.640 -0.000 0.000 0.250 42 D C 0.730 177.020 176.300 -0.017 0.000 1.164 42 D CA -0.102 53.894 54.000 -0.008 0.000 0.870 42 D CB 2.229 43.019 40.800 -0.016 0.000 1.160 42 D HN 0.525 nan 8.370 nan 0.000 0.549 43 S N 1.367 117.067 115.700 -0.001 0.000 2.528 43 S HA -0.074 4.396 4.470 -0.000 0.000 0.219 43 S C 1.709 176.304 174.600 -0.009 0.000 0.985 43 S CA 0.749 58.945 58.200 -0.007 0.000 0.914 43 S CB 0.014 63.217 63.200 0.005 0.000 0.776 43 S HN 0.358 nan 8.310 nan 0.000 0.526 44 S N 2.349 118.045 115.700 -0.006 0.000 2.362 44 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 44 S C 1.388 175.980 174.600 -0.012 0.000 1.032 44 S CA 0.752 58.948 58.200 -0.006 0.000 0.973 44 S CB -1.367 61.831 63.200 -0.002 0.000 0.849 44 S HN 0.737 nan 8.310 nan 0.000 0.465 45 T N 0.418 114.962 114.554 -0.017 0.000 2.833 45 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 45 T C -0.238 174.440 174.700 -0.037 0.000 1.031 45 T CA -0.815 61.270 62.100 -0.024 0.000 0.937 45 T CB 0.059 68.911 68.868 -0.025 0.000 1.256 45 T HN 0.357 nan 8.240 nan 0.000 0.551 46 N N 0.711 119.381 118.700 -0.050 0.000 2.918 46 N HA 0.286 5.026 4.740 -0.000 0.000 0.270 46 N C -1.226 174.208 175.510 -0.127 0.000 1.536 46 N CA -0.309 52.695 53.050 -0.075 0.000 0.877 46 N CB 0.684 39.133 38.487 -0.063 0.000 1.190 46 N HN 0.565 nan 8.380 nan 0.000 0.492 47 E N 0.578 120.700 120.200 -0.131 0.000 2.212 47 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 47 E C -0.981 175.488 176.600 -0.219 0.000 0.902 47 E CA -0.867 55.420 56.400 -0.188 0.000 0.779 47 E CB 2.830 32.468 29.700 -0.104 0.000 1.172 47 E HN -0.049 nan 8.360 nan 0.000 0.409 48 V N 2.511 122.207 119.914 -0.363 0.000 2.686 48 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 48 V C -1.199 174.813 176.094 -0.137 0.000 1.065 48 V CA -0.947 61.181 62.300 -0.287 0.000 0.894 48 V CB 2.198 33.804 31.823 -0.361 0.000 1.004 48 V HN 0.644 nan 8.190 nan 0.000 0.424 49 D N 4.234 124.620 120.400 -0.024 0.000 2.193 49 D HA 0.702 5.342 4.640 -0.000 0.000 0.244 49 D C -0.606 175.751 176.300 0.095 0.000 1.064 49 D CA -0.014 54.029 54.000 0.071 0.000 0.845 49 D CB 1.771 42.590 40.800 0.031 0.000 1.148 49 D HN 0.309 nan 8.370 nan 0.000 0.464 50 L N 1.141 122.453 121.223 0.148 0.000 2.362 50 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 50 L C -0.666 176.193 176.870 -0.018 0.000 1.002 50 L CA -1.237 53.670 54.840 0.113 0.000 0.818 50 L CB 2.184 44.378 42.059 0.225 0.000 1.298 50 L HN -0.018 nan 8.230 nan 0.000 0.420 51 V N 2.942 122.835 119.914 -0.035 0.000 2.334 51 V HA 0.427 4.546 4.120 -0.000 0.000 0.281 51 V C -0.887 175.148 176.094 -0.098 0.000 1.016 51 V CA -0.493 61.720 62.300 -0.145 0.000 0.832 51 V CB 0.780 32.538 31.823 -0.109 0.000 0.999 51 V HN 0.618 nan 8.190 nan 0.000 0.439 52 Y N 3.446 123.734 120.300 -0.021 0.000 2.634 52 Y HA 0.838 5.388 4.550 0.000 0.000 0.340 52 Y C -1.510 174.422 175.900 0.053 0.000 1.058 52 Y CA -2.182 55.888 58.100 -0.051 0.000 1.081 52 Y CB 1.152 39.644 38.460 0.053 0.000 1.295 52 Y HN 0.394 nan 8.280 nan 0.000 0.487 53 Y N 0.487 120.964 120.300 0.295 0.000 2.341 53 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 53 Y C -0.092 175.888 175.900 0.133 0.000 1.014 53 Y CA -1.974 56.214 58.100 0.147 0.000 1.111 53 Y CB 1.653 40.135 38.460 0.036 0.000 1.194 53 Y HN 0.719 nan 8.280 nan 0.000 0.462 54 E N 3.205 123.507 120.200 0.170 0.000 2.063 54 E HA 0.161 4.511 4.350 -0.000 0.000 0.265 54 E C -0.999 175.438 176.600 -0.272 0.000 0.919 54 E CA -0.561 55.727 56.400 -0.185 0.000 0.756 54 E CB 0.727 30.354 29.700 -0.121 0.000 1.120 54 E HN 0.699 nan 8.360 nan 0.000 0.414 55 Q N 3.622 123.244 119.800 -0.297 0.000 2.295 55 Q HA 0.123 4.463 4.340 -0.000 0.000 0.259 55 Q C -0.940 174.951 176.000 -0.181 0.000 0.976 55 Q CA 0.002 55.683 55.803 -0.203 0.000 0.923 55 Q CB 0.858 29.509 28.738 -0.145 0.000 1.185 55 Q HN 0.529 nan 8.270 nan 0.000 0.410 56 Q N 3.532 123.307 119.800 -0.041 0.000 2.340 56 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 56 Q C -1.083 175.051 176.000 0.225 0.000 1.031 56 Q CA -0.593 55.294 55.803 0.139 0.000 0.804 56 Q CB 2.461 31.392 28.738 0.321 0.000 1.286 56 Q HN 0.432 nan 8.270 nan 0.000 0.448 57 R N 1.816 122.456 120.500 0.233 0.000 2.628 57 R HA 0.650 4.990 4.340 -0.000 0.000 0.288 57 R C -1.519 174.984 176.300 0.338 0.000 0.980 57 R CA -0.611 55.556 56.100 0.112 0.000 0.891 57 R CB 1.659 31.958 30.300 -0.002 0.000 1.188 57 R HN 0.733 nan 8.270 nan 0.000 0.450 58 W N 1.025 122.346 121.300 0.035 0.000 3.005 58 W HA 0.549 5.209 4.660 -0.000 0.000 0.343 58 W C -1.916 174.600 176.519 -0.005 0.000 1.243 58 W CA -1.057 56.311 57.345 0.039 0.000 1.186 58 W CB 1.043 30.578 29.460 0.125 0.000 1.453 58 W HN 0.288 nan 8.180 nan 0.000 0.575 59 K N 2.166 122.630 120.400 0.107 0.000 2.443 59 K HA 0.652 4.972 4.320 -0.000 0.000 0.252 59 K C -1.916 174.684 176.600 -0.000 0.000 0.933 59 K CA -0.667 55.590 56.287 -0.051 0.000 0.792 59 K CB 1.665 34.117 32.500 -0.080 0.000 1.185 59 K HN 0.776 nan 8.250 nan 0.000 0.425 60 L N 3.988 125.174 121.223 -0.062 0.000 2.362 60 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 60 L C 0.949 177.753 176.870 -0.110 0.000 0.998 60 L CA -0.963 53.789 54.840 -0.146 0.000 0.820 60 L CB 1.721 43.646 42.059 -0.223 0.000 1.270 60 L HN 0.727 nan 8.230 nan 0.000 0.415 61 N N 0.703 119.340 118.700 -0.106 0.000 2.223 61 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 61 N C 1.685 177.190 175.510 -0.008 0.000 1.016 61 N CA 1.596 54.617 53.050 -0.049 0.000 0.863 61 N CB 0.080 38.549 38.487 -0.030 0.000 0.983 61 N HN 0.703 nan 8.380 nan 0.000 0.429 62 S N -0.297 115.394 115.700 -0.015 0.000 2.603 62 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 62 S C 1.594 176.257 174.600 0.104 0.000 0.972 62 S CA 0.322 58.555 58.200 0.055 0.000 0.935 62 S CB -0.196 63.052 63.200 0.080 0.000 0.769 62 S HN 0.247 nan 8.310 nan 0.000 0.536 63 L N 0.022 121.300 121.223 0.092 0.000 2.693 63 L HA 0.395 4.735 4.340 -0.000 0.000 0.235 63 L C 0.599 177.617 176.870 0.246 0.000 1.127 63 L CA -0.165 54.785 54.840 0.183 0.000 0.914 63 L CB -0.135 42.014 42.059 0.149 0.000 1.193 63 L HN 0.283 nan 8.230 nan 0.000 0.502 64 M N 0.241 119.924 119.600 0.139 0.000 2.245 64 M HA 0.150 4.630 4.480 -0.000 0.000 0.330 64 M C -0.498 175.976 176.300 0.290 0.000 1.098 64 M CA 0.587 55.940 55.300 0.089 0.000 1.172 64 M CB 0.537 33.148 32.600 0.018 0.000 1.467 64 M HN 0.148 nan 8.290 nan 0.000 0.454 65 W N 0.748 122.090 121.300 0.071 0.000 3.005 65 W HA 0.489 5.149 4.660 0.000 0.000 0.343 65 W C -2.093 174.513 176.519 0.146 0.000 1.243 65 W CA -0.994 56.407 57.345 0.093 0.000 1.186 65 W CB 0.521 29.964 29.460 -0.028 0.000 1.453 65 W HN 0.399 nan 8.180 nan 0.000 0.575 66 D N 2.041 122.707 120.400 0.444 0.000 2.412 66 D HA 0.382 5.022 4.640 -0.000 0.000 0.224 66 D C -1.567 174.968 176.300 0.392 0.000 1.093 66 D CA -2.537 51.614 54.000 0.252 0.000 0.850 66 D CB 1.943 42.858 40.800 0.192 0.000 1.046 66 D HN 0.045 nan 8.370 nan 0.000 0.507 67 P HA -0.124 nan 4.420 nan 0.000 0.218 67 P C 1.122 178.535 177.300 0.187 0.000 1.146 67 P CA 0.837 64.078 63.100 0.234 0.000 0.813 67 P CB 0.223 31.863 31.700 -0.100 0.000 0.778 68 N N -0.649 118.108 118.700 0.095 0.000 2.381 68 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 68 N C 1.399 176.923 175.510 0.023 0.000 1.025 68 N CA 0.641 53.718 53.050 0.046 0.000 0.888 68 N CB 0.043 38.537 38.487 0.013 0.000 0.965 68 N HN 0.106 nan 8.380 nan 0.000 0.438 69 E N -0.851 119.375 120.200 0.044 0.000 2.478 69 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 69 E C -0.560 175.759 176.600 -0.468 0.000 1.045 69 E CA 0.511 56.794 56.400 -0.194 0.000 0.868 69 E CB 0.297 29.869 29.700 -0.213 0.000 0.885 69 E HN 0.344 nan 8.360 nan 0.000 0.505 70 Y N -1.235 119.092 120.300 0.045 0.000 2.555 70 Y HA 0.320 4.870 4.550 -0.000 0.000 0.317 70 Y C 0.824 176.729 175.900 0.008 0.000 0.928 70 Y CA -0.394 57.702 58.100 -0.005 0.000 1.116 70 Y CB 1.190 39.607 38.460 -0.072 0.000 1.169 70 Y HN 0.012 nan 8.280 nan 0.000 0.627 71 G N 1.359 110.211 108.800 0.086 0.000 2.321 71 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.287 71 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.287 71 G C 0.420 175.368 174.900 0.080 0.000 1.018 71 G CA 0.894 46.030 45.100 0.061 0.000 0.855 71 G HN 0.862 nan 8.290 nan 0.000 0.507 72 N N -2.210 116.553 118.700 0.105 0.000 2.776 72 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 72 N C 0.370 175.959 175.510 0.132 0.000 1.112 72 N CA 0.624 53.729 53.050 0.092 0.000 0.733 72 N CB -0.849 37.665 38.487 0.045 0.000 1.097 72 N HN 0.670 nan 8.380 nan 0.000 0.558 73 I N 1.045 121.745 120.570 0.218 0.000 2.452 73 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 73 I C 1.840 178.243 176.117 0.477 0.000 1.079 73 I CA 0.353 61.826 61.300 0.289 0.000 1.387 73 I CB 0.854 38.987 38.000 0.222 0.000 1.404 73 I HN 0.209 nan 8.210 nan 0.000 0.522 74 T N 0.462 115.227 114.554 0.351 0.000 3.015 74 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 74 T C 0.003 174.955 174.700 0.420 0.000 1.057 74 T CA -0.030 62.257 62.100 0.312 0.000 1.066 74 T CB -0.198 68.776 68.868 0.177 0.000 0.959 74 T HN 0.718 nan 8.240 nan 0.000 0.488 75 D N 0.416 121.085 120.400 0.449 0.000 2.599 75 D HA 0.562 5.202 4.640 -0.000 0.000 0.252 75 D C -1.059 175.469 176.300 0.380 0.000 1.232 75 D CA -1.166 53.050 54.000 0.361 0.000 0.819 75 D CB 1.049 41.921 40.800 0.120 0.000 1.401 75 D HN 0.303 nan 8.370 nan 0.000 0.429 76 F N -2.572 117.488 119.950 0.185 0.000 2.654 76 F HA 0.685 5.212 4.527 0.000 0.000 0.308 76 F C -0.939 174.900 175.800 0.064 0.000 1.108 76 F CA -1.313 56.729 58.000 0.070 0.000 0.957 76 F CB 1.353 40.340 39.000 -0.022 0.000 1.309 76 F HN 0.148 nan 8.300 nan 0.000 0.446 77 R N 1.235 121.872 120.500 0.229 0.000 2.459 77 R HA 0.719 5.059 4.340 -0.000 0.000 0.281 77 R C -0.631 175.856 176.300 0.311 0.000 1.050 77 R CA -0.537 55.656 56.100 0.154 0.000 1.055 77 R CB 1.333 31.694 30.300 0.102 0.000 1.045 77 R HN 0.945 nan 8.270 nan 0.000 0.495 78 T N -0.720 113.960 114.554 0.210 0.000 2.840 78 T HA 0.151 4.501 4.350 -0.000 0.000 0.317 78 T C -0.902 173.844 174.700 0.077 0.000 1.401 78 T CA -0.507 61.730 62.100 0.228 0.000 1.028 78 T CB 1.433 70.579 68.868 0.465 0.000 1.317 78 T HN 0.593 nan 8.240 nan 0.000 0.495 79 S N 1.741 117.463 115.700 0.036 0.000 2.549 79 S HA 0.393 4.863 4.470 -0.000 0.000 0.286 79 S C 1.716 176.245 174.600 -0.118 0.000 1.314 79 S CA 0.260 58.442 58.200 -0.030 0.000 1.062 79 S CB 0.411 63.596 63.200 -0.025 0.000 0.865 79 S HN 0.985 nan 8.310 nan 0.000 0.498 80 A N 4.592 127.290 122.820 -0.204 0.000 2.076 80 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 80 A C 2.272 179.699 177.584 -0.262 0.000 1.160 80 A CA 1.668 53.475 52.037 -0.383 0.000 0.653 80 A CB -1.174 17.348 19.000 -0.795 0.000 0.801 80 A HN 1.353 nan 8.150 nan 0.000 0.455 81 A N -0.460 122.253 122.820 -0.178 0.000 2.119 81 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 81 A C 1.440 178.922 177.584 -0.169 0.000 1.153 81 A CA 1.395 53.348 52.037 -0.140 0.000 0.692 81 A CB -0.294 18.651 19.000 -0.091 0.000 0.799 81 A HN 0.407 nan 8.150 nan 0.000 0.458 82 D N -0.228 120.025 120.400 -0.246 0.000 2.347 82 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 82 D C 0.761 176.756 176.300 -0.509 0.000 0.976 82 D CA 0.734 54.457 54.000 -0.463 0.000 0.884 82 D CB 0.036 40.431 40.800 -0.675 0.000 0.915 82 D HN 0.728 nan 8.370 nan 0.000 0.526 83 I N -4.501 115.925 120.570 -0.241 0.000 2.934 83 I HA 0.459 4.629 4.170 -0.000 0.000 0.306 83 I C -0.695 175.487 176.117 0.107 0.000 1.110 83 I CA -1.548 59.733 61.300 -0.032 0.000 1.019 83 I CB 1.786 39.828 38.000 0.070 0.000 1.227 83 I HN -0.236 nan 8.210 nan 0.000 0.434 84 W N 4.625 125.984 121.300 0.097 0.000 2.210 84 W HA 0.476 5.136 4.660 -0.000 0.000 0.330 84 W C -0.294 176.249 176.519 0.040 0.000 1.334 84 W CA 0.686 58.093 57.345 0.103 0.000 1.227 84 W CB 0.840 30.450 29.460 0.250 0.000 1.178 84 W HN 0.769 nan 8.180 nan 0.000 0.560 85 T N 5.093 119.048 114.554 -0.999 0.000 2.893 85 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 85 T C -2.535 171.008 174.700 -1.927 0.000 1.028 85 T CA -2.219 59.134 62.100 -1.246 0.000 0.995 85 T CB 1.627 70.174 68.868 -0.535 0.000 1.051 85 T HN 0.326 nan 8.240 nan 0.000 0.470 86 P HA 0.176 nan 4.420 nan 0.000 0.269 86 P C -0.299 176.768 177.300 -0.390 0.000 1.215 86 P CA -0.075 62.488 63.100 -0.895 0.000 0.780 86 P CB 0.482 31.892 31.700 -0.483 0.000 0.898 87 D N 1.734 122.086 120.400 -0.080 0.000 3.072 87 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 87 D C 0.194 176.578 176.300 0.141 0.000 1.304 87 D CA -0.359 53.669 54.000 0.047 0.000 0.861 87 D CB -0.519 40.374 40.800 0.155 0.000 1.062 87 D HN 0.072 nan 8.370 nan 0.000 0.481 88 I N 1.316 121.940 120.570 0.091 0.000 2.505 88 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 88 I C 0.500 176.718 176.117 0.168 0.000 1.104 88 I CA 0.242 61.624 61.300 0.137 0.000 1.387 88 I CB -0.047 38.016 38.000 0.105 0.000 1.404 88 I HN -0.046 nan 8.210 nan 0.000 0.528 89 T N 5.084 119.724 114.554 0.144 0.000 2.893 89 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 89 T C 0.074 174.673 174.700 -0.169 0.000 1.028 89 T CA -0.600 61.556 62.100 0.094 0.000 0.995 89 T CB 2.080 71.070 68.868 0.204 0.000 1.051 89 T HN 0.676 nan 8.240 nan 0.000 0.470 90 A N 1.456 124.086 122.820 -0.317 0.000 2.454 90 A HA 0.412 4.732 4.320 -0.000 0.000 0.260 90 A C 0.211 177.650 177.584 -0.240 0.000 1.106 90 A CA -0.087 51.456 52.037 -0.824 0.000 0.780 90 A CB -0.149 18.334 19.000 -0.862 0.000 1.044 90 A HN 0.905 nan 8.150 nan 0.000 0.498 91 Y N 1.653 121.865 120.300 -0.146 0.000 2.457 91 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 91 Y C 1.898 177.834 175.900 0.061 0.000 1.125 91 Y CA 1.111 59.249 58.100 0.063 0.000 1.254 91 Y CB 0.106 38.574 38.460 0.013 0.000 1.012 91 Y HN 0.707 nan 8.280 nan 0.000 0.555 92 S N -1.359 114.423 115.700 0.137 0.000 2.751 92 S HA 0.257 4.727 4.470 -0.000 0.000 0.247 92 S C 0.252 174.934 174.600 0.136 0.000 1.103 92 S CA -0.448 57.834 58.200 0.136 0.000 1.090 92 S CB -0.504 62.781 63.200 0.141 0.000 0.928 92 S HN 0.167 nan 8.310 nan 0.000 0.502 93 S N 1.440 117.197 115.700 0.095 0.000 2.589 93 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 93 S C 0.995 175.647 174.600 0.087 0.000 1.342 93 S CA 0.446 58.708 58.200 0.104 0.000 1.005 93 S CB 0.767 63.996 63.200 0.049 0.000 0.909 93 S HN 0.700 nan 8.310 nan 0.000 0.555 94 T N -1.571 113.029 114.554 0.075 0.000 3.004 94 T HA 0.412 4.762 4.350 -0.000 0.000 0.266 94 T C 0.344 175.059 174.700 0.025 0.000 0.986 94 T CA -0.562 61.563 62.100 0.041 0.000 0.902 94 T CB -0.119 68.763 68.868 0.023 0.000 1.118 94 T HN 0.704 nan 8.240 nan 0.000 0.522 95 R N 0.899 121.416 120.500 0.028 0.000 2.739 95 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 95 R C -3.219 173.086 176.300 0.008 0.000 1.010 95 R CA -2.088 54.020 56.100 0.013 0.000 0.897 95 R CB 0.923 31.231 30.300 0.014 0.000 1.236 95 R HN -0.007 nan 8.270 nan 0.000 0.466 96 P HA -0.069 nan 4.420 nan 0.000 0.261 96 P C -0.248 177.051 177.300 -0.001 0.000 1.183 96 P CA -0.080 63.011 63.100 -0.015 0.000 0.761 96 P CB 0.429 32.117 31.700 -0.021 0.000 0.785 97 V N 4.404 124.321 119.914 0.005 0.000 2.788 97 V HA -0.048 4.072 4.120 -0.000 0.000 0.307 97 V C 0.014 176.108 176.094 -0.000 0.000 1.069 97 V CA 0.536 62.846 62.300 0.017 0.000 1.173 97 V CB 0.115 31.968 31.823 0.051 0.000 0.925 97 V HN 0.458 nan 8.190 nan 0.000 0.492 98 Q N 4.792 124.583 119.800 -0.015 0.000 2.322 98 Q HA 0.495 4.835 4.340 -0.000 0.000 0.265 98 Q C -0.900 175.082 176.000 -0.030 0.000 0.985 98 Q CA -0.758 55.033 55.803 -0.020 0.000 0.849 98 Q CB 2.201 30.925 28.738 -0.022 0.000 1.274 98 Q HN 0.702 nan 8.270 nan 0.000 0.449 99 V N 3.868 123.774 119.914 -0.014 0.000 2.530 99 V HA 0.024 4.144 4.120 -0.000 0.000 0.282 99 V C 0.390 176.475 176.094 -0.014 0.000 1.048 99 V CA 0.029 62.323 62.300 -0.009 0.000 0.997 99 V CB 0.958 32.791 31.823 0.017 0.000 0.987 99 V HN 0.717 nan 8.190 nan 0.000 0.477 100 L N 4.057 125.269 121.223 -0.019 0.000 2.766 100 L HA 0.289 4.629 4.340 -0.000 0.000 0.242 100 L C 0.894 177.758 176.870 -0.010 0.000 1.136 100 L CA 0.698 55.530 54.840 -0.014 0.000 0.933 100 L CB 0.255 42.307 42.059 -0.012 0.000 1.241 100 L HN 0.868 nan 8.230 nan 0.000 0.522 101 S N -2.281 113.411 115.700 -0.014 0.000 2.627 101 S HA 0.818 5.288 4.470 -0.000 0.000 0.283 101 S C -2.862 171.740 174.600 0.004 0.000 1.127 101 S CA -1.300 56.885 58.200 -0.024 0.000 0.863 101 S CB 1.384 64.541 63.200 -0.072 0.000 1.121 101 S HN -0.178 nan 8.310 nan 0.000 0.479 102 P HA 0.179 nan 4.420 nan 0.000 0.267 102 P C -0.971 176.388 177.300 0.098 0.000 1.200 102 P CA -0.058 63.065 63.100 0.040 0.000 0.772 102 P CB 0.117 31.833 31.700 0.028 0.000 0.855 103 Q N 2.170 122.049 119.800 0.133 0.000 2.655 103 Q HA 0.419 4.759 4.340 -0.000 0.000 0.228 103 Q C -0.466 175.633 176.000 0.164 0.000 1.186 103 Q CA -0.060 55.904 55.803 0.267 0.000 1.004 103 Q CB 0.180 29.057 28.738 0.232 0.000 1.242 103 Q HN 0.446 nan 8.270 nan 0.000 0.558 104 I N 0.865 121.567 120.570 0.220 0.000 2.533 104 I HA 0.612 4.782 4.170 -0.000 0.000 0.290 104 I C -0.515 175.694 176.117 0.154 0.000 1.056 104 I CA -0.823 60.538 61.300 0.102 0.000 1.057 104 I CB 2.043 40.092 38.000 0.082 0.000 1.240 104 I HN 0.362 nan 8.210 nan 0.000 0.423 105 A N 4.978 127.812 122.820 0.023 0.000 2.322 105 A HA 0.831 5.151 4.320 -0.000 0.000 0.327 105 A C -1.117 176.442 177.584 -0.041 0.000 1.134 105 A CA -0.664 51.386 52.037 0.022 0.000 0.831 105 A CB 1.923 20.854 19.000 -0.116 0.000 1.288 105 A HN 0.467 nan 8.150 nan 0.000 0.472 106 V N 1.190 121.049 119.914 -0.092 0.000 2.483 106 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 106 V C -0.851 175.078 176.094 -0.275 0.000 1.035 106 V CA -0.298 61.905 62.300 -0.162 0.000 0.896 106 V CB 1.517 33.275 31.823 -0.109 0.000 0.986 106 V HN 0.701 nan 8.190 nan 0.000 0.447 107 V N 5.642 125.302 119.914 -0.422 0.000 2.495 107 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 107 V C 0.191 176.149 176.094 -0.227 0.000 1.031 107 V CA -0.390 61.672 62.300 -0.396 0.000 0.871 107 V CB 2.023 33.543 31.823 -0.506 0.000 0.988 107 V HN 0.966 nan 8.190 nan 0.000 0.432 108 T N 1.937 116.368 114.554 -0.206 0.000 2.940 108 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 108 T C 1.105 175.369 174.700 -0.728 0.000 1.033 108 T CA -0.088 61.838 62.100 -0.290 0.000 1.033 108 T CB 1.241 69.918 68.868 -0.318 0.000 1.079 108 T HN 1.001 nan 8.240 nan 0.000 0.496 109 H N 0.694 119.054 119.070 -1.184 0.000 2.457 109 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 109 H C 1.475 176.248 175.328 -0.925 0.000 1.092 109 H CA 1.860 56.715 56.048 -1.988 0.000 1.309 109 H CB -0.138 28.589 29.762 -1.724 0.000 1.382 109 H HN 0.552 nan 8.280 nan 0.000 0.535 110 D N -0.040 119.777 120.400 -0.972 0.000 2.363 110 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 110 D C 1.712 177.809 176.300 -0.338 0.000 1.020 110 D CA 0.673 54.346 54.000 -0.544 0.000 0.892 110 D CB -0.478 40.014 40.800 -0.512 0.000 0.900 110 D HN 0.695 nan 8.370 nan 0.000 0.531 111 G N 0.111 108.709 108.800 -0.336 0.000 2.157 111 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 111 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 111 G C 0.297 175.069 174.900 -0.213 0.000 0.982 111 G CA 0.312 45.304 45.100 -0.180 0.000 0.650 111 G HN 0.788 nan 8.290 nan 0.000 0.527 112 S N -0.688 114.844 115.700 -0.280 0.000 2.580 112 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 112 S C 0.051 174.418 174.600 -0.390 0.000 1.329 112 S CA -0.085 57.930 58.200 -0.309 0.000 1.036 112 S CB 2.655 65.695 63.200 -0.267 0.000 0.919 112 S HN 1.152 nan 8.310 nan 0.000 0.515 113 V N 3.545 123.107 119.914 -0.587 0.000 2.735 113 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 113 V C -0.374 175.310 176.094 -0.684 0.000 1.061 113 V CA -0.728 61.124 62.300 -0.746 0.000 0.913 113 V CB 1.793 32.833 31.823 -1.306 0.000 1.005 113 V HN 1.037 nan 8.190 nan 0.000 0.428 114 M N 4.987 124.338 119.600 -0.415 0.000 2.327 114 M HA 0.708 5.188 4.480 -0.000 0.000 0.298 114 M C -2.402 173.883 176.300 -0.024 0.000 1.065 114 M CA -0.563 54.606 55.300 -0.218 0.000 0.916 114 M CB 2.053 34.569 32.600 -0.139 0.000 1.630 114 M HN 0.684 nan 8.290 nan 0.000 0.442 115 F N 6.686 126.570 119.950 -0.110 0.000 2.562 115 F HA 0.611 5.138 4.527 -0.000 0.000 0.319 115 F C -1.868 173.932 175.800 0.001 0.000 1.154 115 F CA -1.124 56.869 58.000 -0.011 0.000 0.931 115 F CB 1.276 40.356 39.000 0.134 0.000 1.198 115 F HN 0.488 nan 8.300 nan 0.000 0.444 116 I N 8.198 128.584 120.570 -0.307 0.000 2.750 116 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 116 I C -2.502 173.350 176.117 -0.442 0.000 1.206 116 I CA -1.584 59.498 61.300 -0.363 0.000 1.101 116 I CB 0.940 38.823 38.000 -0.195 0.000 1.431 116 I HN 0.307 nan 8.210 nan 0.000 0.551 117 P HA 0.290 nan 4.420 nan 0.000 0.281 117 P C -0.249 176.975 177.300 -0.127 0.000 1.252 117 P CA -0.132 62.742 63.100 -0.378 0.000 0.778 117 P CB 1.467 32.898 31.700 -0.447 0.000 0.895 118 A N 4.038 126.822 122.820 -0.060 0.000 2.363 118 A HA 0.426 4.746 4.320 -0.000 0.000 0.270 118 A C 0.006 177.575 177.584 -0.024 0.000 1.121 118 A CA -0.066 52.029 52.037 0.097 0.000 0.800 118 A CB 0.100 19.194 19.000 0.157 0.000 1.052 118 A HN 0.615 nan 8.150 nan 0.000 0.493 119 Q N 0.066 119.776 119.800 -0.151 0.000 2.377 119 Q HA 0.452 4.792 4.340 -0.000 0.000 0.279 119 Q C -0.817 174.936 176.000 -0.412 0.000 1.049 119 Q CA -0.655 54.985 55.803 -0.271 0.000 0.825 119 Q CB 2.768 31.328 28.738 -0.296 0.000 1.401 119 Q HN 0.789 nan 8.270 nan 0.000 0.404 120 R N 2.099 122.457 120.500 -0.237 0.000 2.295 120 R HA 0.547 4.887 4.340 -0.000 0.000 0.324 120 R C -1.681 174.554 176.300 -0.108 0.000 0.968 120 R CA -0.579 55.413 56.100 -0.182 0.000 0.837 120 R CB 0.724 30.973 30.300 -0.086 0.000 1.133 120 R HN 0.538 nan 8.270 nan 0.000 0.450 121 L N 2.953 124.144 121.223 -0.054 0.000 2.341 121 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 121 L C -1.114 175.872 176.870 0.193 0.000 1.005 121 L CA -0.001 54.902 54.840 0.105 0.000 0.818 121 L CB 2.299 44.508 42.059 0.250 0.000 1.259 121 L HN 0.540 nan 8.230 nan 0.000 0.418 122 S N 5.351 121.153 115.700 0.170 0.000 2.462 122 S HA 0.778 5.248 4.470 -0.000 0.000 0.294 122 S C -0.726 174.034 174.600 0.266 0.000 1.144 122 S CA -0.361 57.946 58.200 0.179 0.000 1.088 122 S CB 0.581 63.822 63.200 0.068 0.000 1.009 122 S HN 0.534 nan 8.310 nan 0.000 0.484 123 F N -0.415 119.538 119.950 0.004 0.000 2.715 123 F HA 0.668 5.195 4.527 -0.000 0.000 0.318 123 F C -1.103 174.698 175.800 0.003 0.000 1.141 123 F CA -1.664 56.335 58.000 -0.002 0.000 0.950 123 F CB 1.079 40.071 39.000 -0.014 0.000 1.374 123 F HN 0.257 nan 8.300 nan 0.000 0.477 124 M N 2.954 122.521 119.600 -0.055 0.000 2.143 124 M HA 0.420 4.900 4.480 -0.000 0.000 0.348 124 M C -1.012 175.143 176.300 -0.242 0.000 1.375 124 M CA -0.274 54.950 55.300 -0.128 0.000 1.124 124 M CB 0.740 33.349 32.600 0.016 0.000 1.669 124 M HN 0.708 nan 8.290 nan 0.000 0.469 125 c N 3.717 122.131 118.600 -0.310 0.000 2.947 125 c HA 0.298 4.868 4.570 -0.000 0.000 0.401 125 c C -1.163 172.842 174.090 -0.141 0.000 1.019 125 c CA -0.965 55.217 56.329 -0.245 0.000 1.230 125 c CB 1.299 43.526 42.510 -0.471 0.000 1.644 125 c HN 0.869 nan 8.230 nan 0.000 0.523 126 D N 6.694 127.052 120.400 -0.070 0.000 2.336 126 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 126 D C -1.329 174.941 176.300 -0.050 0.000 1.213 126 D CA -1.458 52.511 54.000 -0.052 0.000 0.870 126 D CB 1.723 42.501 40.800 -0.036 0.000 1.076 126 D HN 0.557 nan 8.370 nan 0.000 0.483 127 P HA 0.041 nan 4.420 nan 0.000 0.255 127 P C 0.243 177.494 177.300 -0.081 0.000 1.248 127 P CA -0.171 62.893 63.100 -0.060 0.000 0.807 127 P CB 0.080 31.769 31.700 -0.018 0.000 1.150 128 T N 1.159 115.678 114.554 -0.058 0.000 2.800 128 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 128 T C 1.421 176.078 174.700 -0.071 0.000 0.999 128 T CA 1.972 64.043 62.100 -0.050 0.000 1.176 128 T CB -0.641 68.206 68.868 -0.036 0.000 0.973 128 T HN 0.431 nan 8.240 nan 0.000 0.519 129 G N 2.739 111.500 108.800 -0.065 0.000 2.163 129 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.213 129 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.213 129 G C 0.983 175.817 174.900 -0.110 0.000 0.991 129 G CA 0.092 45.146 45.100 -0.077 0.000 0.653 129 G HN 0.685 nan 8.290 nan 0.000 0.518 130 V N 0.333 120.176 119.914 -0.118 0.000 2.970 130 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 130 V C 2.085 178.169 176.094 -0.015 0.000 1.100 130 V CA 2.560 64.780 62.300 -0.132 0.000 1.122 130 V CB -0.023 31.745 31.823 -0.091 0.000 0.721 130 V HN 0.425 nan 8.190 nan 0.000 0.483 131 D N -0.081 120.318 120.400 -0.003 0.000 2.323 131 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 131 D C 1.409 177.708 176.300 -0.002 0.000 0.973 131 D CA 0.824 54.833 54.000 0.015 0.000 0.874 131 D CB 0.228 41.038 40.800 0.017 0.000 0.930 131 D HN 0.641 nan 8.370 nan 0.000 0.521 132 S N -0.250 115.438 115.700 -0.021 0.000 2.640 132 S HA 0.110 4.580 4.470 -0.000 0.000 0.262 132 S C 1.159 175.747 174.600 -0.021 0.000 1.232 132 S CA -0.529 57.658 58.200 -0.022 0.000 0.988 132 S CB 1.650 64.831 63.200 -0.031 0.000 1.034 132 S HN 0.002 nan 8.310 nan 0.000 0.569 133 E N -0.264 119.925 120.200 -0.019 0.000 2.299 133 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 133 E C 1.309 177.896 176.600 -0.022 0.000 0.998 133 E CA 0.443 56.834 56.400 -0.015 0.000 0.851 133 E CB 0.004 29.698 29.700 -0.010 0.000 0.795 133 E HN 0.701 nan 8.360 nan 0.000 0.492 134 E N -0.259 119.921 120.200 -0.032 0.000 2.230 134 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 134 E C 0.941 177.502 176.600 -0.065 0.000 0.987 134 E CA 0.626 57.002 56.400 -0.040 0.000 0.841 134 E CB 0.005 29.682 29.700 -0.039 0.000 0.783 134 E HN 0.338 nan 8.360 nan 0.000 0.481 135 G N -0.040 108.708 108.800 -0.087 0.000 2.601 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 135 G C -0.488 174.277 174.900 -0.224 0.000 1.294 135 G CA -0.182 44.818 45.100 -0.166 0.000 0.912 135 G HN 0.437 nan 8.290 nan 0.000 0.574 136 V N -0.370 119.303 119.914 -0.402 0.000 2.925 136 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 136 V C 0.111 176.029 176.094 -0.295 0.000 1.104 136 V CA 0.316 62.400 62.300 -0.361 0.000 0.954 136 V CB 2.318 33.899 31.823 -0.403 0.000 1.022 136 V HN 1.446 nan 8.190 nan 0.000 0.427 137 T N 4.286 118.782 114.554 -0.097 0.000 2.824 137 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 137 T C -0.692 174.074 174.700 0.110 0.000 0.995 137 T CA -0.275 61.847 62.100 0.036 0.000 1.009 137 T CB 0.950 69.835 68.868 0.028 0.000 0.955 137 T HN 0.792 nan 8.240 nan 0.000 0.452 138 c N 2.352 121.090 118.600 0.230 0.000 2.712 138 c HA 0.951 5.521 4.570 -0.000 0.000 0.308 138 c C 0.002 174.244 174.090 0.253 0.000 1.201 138 c CA -0.681 55.809 56.329 0.268 0.000 1.554 138 c CB 1.103 43.842 42.510 0.381 0.000 2.117 138 c HN 1.083 nan 8.230 nan 0.000 0.480 139 A N 1.383 124.355 122.820 0.252 0.000 2.449 139 A HA 0.871 5.191 4.320 -0.000 0.000 0.302 139 A C -1.429 176.236 177.584 0.134 0.000 1.048 139 A CA -0.474 51.648 52.037 0.142 0.000 0.708 139 A CB 1.597 20.650 19.000 0.089 0.000 1.274 139 A HN 1.243 nan 8.150 nan 0.000 0.410 140 V N 2.349 122.229 119.914 -0.058 0.000 2.623 140 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 140 V C -0.802 175.207 176.094 -0.142 0.000 1.054 140 V CA -0.665 61.532 62.300 -0.170 0.000 0.882 140 V CB 1.728 33.199 31.823 -0.586 0.000 1.002 140 V HN 0.906 nan 8.190 nan 0.000 0.424 141 K N 5.685 126.035 120.400 -0.083 0.000 2.234 141 K HA 0.547 4.867 4.320 -0.000 0.000 0.282 141 K C -1.277 175.155 176.600 -0.279 0.000 1.039 141 K CA -0.012 56.281 56.287 0.009 0.000 0.928 141 K CB 1.144 33.775 32.500 0.218 0.000 1.039 141 K HN 0.576 nan 8.250 nan 0.000 0.470 142 F N 0.587 120.428 119.950 -0.181 0.000 2.480 142 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 142 F C 0.836 176.419 175.800 -0.363 0.000 1.091 142 F CA -0.233 57.587 58.000 -0.300 0.000 0.972 142 F CB 2.359 41.334 39.000 -0.042 0.000 1.150 142 F HN 0.603 nan 8.300 nan 0.000 0.467 143 G N 0.331 108.900 108.800 -0.384 0.000 2.523 143 G HA2 0.349 4.309 3.960 -0.000 0.000 0.291 143 G HA3 0.349 4.309 3.960 -0.000 0.000 0.291 143 G C -1.568 173.397 174.900 0.108 0.000 1.450 143 G CA -0.926 44.139 45.100 -0.058 0.000 0.790 143 G HN 0.598 nan 8.290 nan 0.000 0.496 144 S N -0.366 115.493 115.700 0.265 0.000 2.552 144 S HA 0.036 4.506 4.470 -0.000 0.000 0.289 144 S C 1.081 175.928 174.600 0.410 0.000 1.304 144 S CA 0.028 58.431 58.200 0.338 0.000 1.063 144 S CB 0.153 63.584 63.200 0.386 0.000 0.848 144 S HN 0.557 nan 8.310 nan 0.000 0.499 145 W N 4.461 125.879 121.300 0.197 0.000 2.436 145 W HA -0.028 4.632 4.660 0.000 0.000 0.284 145 W C 1.431 177.995 176.519 0.074 0.000 1.225 145 W CA 1.572 59.019 57.345 0.169 0.000 1.271 145 W CB 0.062 29.581 29.460 0.099 0.000 1.114 145 W HN 0.747 nan 8.180 nan 0.000 0.559 146 V N -3.541 116.423 119.914 0.084 0.000 3.539 146 V HA 0.235 4.354 4.120 -0.000 0.000 0.262 146 V C -0.243 175.737 176.094 -0.190 0.000 1.381 146 V CA -0.102 62.104 62.300 -0.157 0.000 1.060 146 V CB -0.700 30.953 31.823 -0.283 0.000 0.842 146 V HN -0.087 nan 8.190 nan 0.000 0.445 147 Y N 3.014 123.417 120.300 0.173 0.000 2.313 147 Y HA 0.693 5.243 4.550 -0.000 0.000 0.332 147 Y C 1.178 177.163 175.900 0.141 0.000 1.071 147 Y CA 0.112 58.303 58.100 0.150 0.000 1.169 147 Y CB 1.294 39.847 38.460 0.155 0.000 1.192 147 Y HN 0.332 nan 8.280 nan 0.000 0.487 148 S N 1.053 116.879 115.700 0.212 0.000 2.661 148 S HA 0.300 4.770 4.470 -0.000 0.000 0.265 148 S C 1.580 176.109 174.600 -0.119 0.000 1.225 148 S CA -0.241 57.889 58.200 -0.116 0.000 0.986 148 S CB 0.888 63.841 63.200 -0.412 0.000 1.008 148 S HN 0.923 nan 8.310 nan 0.000 0.565 149 G N -0.022 108.552 108.800 -0.375 0.000 2.462 149 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 149 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 149 G C 0.851 175.725 174.900 -0.044 0.000 1.121 149 G CA 0.440 45.405 45.100 -0.225 0.000 0.758 149 G HN 0.620 nan 8.290 nan 0.000 0.559 150 F N 0.782 120.670 119.950 -0.103 0.000 2.502 150 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 150 F C 2.412 178.204 175.800 -0.014 0.000 1.111 150 F CA 0.455 58.426 58.000 -0.047 0.000 1.445 150 F CB 0.035 39.007 39.000 -0.046 0.000 1.081 150 F HN 0.316 nan 8.300 nan 0.000 0.558 151 E N -0.971 119.339 120.200 0.184 0.000 2.357 151 E HA 0.256 4.606 4.350 -0.000 0.000 0.202 151 E C 0.254 176.864 176.600 0.018 0.000 0.855 151 E CA 0.223 56.689 56.400 0.109 0.000 1.048 151 E CB 0.857 30.686 29.700 0.216 0.000 1.037 151 E HN 0.068 nan 8.360 nan 0.000 0.499 152 I N 2.124 122.741 120.570 0.077 0.000 2.389 152 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 152 I C -1.047 175.120 176.117 0.082 0.000 0.999 152 I CA -0.819 60.521 61.300 0.066 0.000 1.129 152 I CB 1.610 39.677 38.000 0.112 0.000 1.288 152 I HN -0.048 nan 8.210 nan 0.000 0.444 153 D N 6.900 127.342 120.400 0.070 0.000 2.313 153 D HA 0.316 4.956 4.640 -0.000 0.000 0.239 153 D C -0.989 175.356 176.300 0.075 0.000 1.142 153 D CA -0.294 53.745 54.000 0.065 0.000 0.847 153 D CB 1.274 42.110 40.800 0.060 0.000 1.082 153 D HN 0.153 nan 8.370 nan 0.000 0.480 154 L N 3.905 125.174 121.223 0.076 0.000 2.307 154 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 154 L C -0.320 176.588 176.870 0.062 0.000 1.051 154 L CA -0.030 54.858 54.840 0.080 0.000 0.804 154 L CB 0.873 42.991 42.059 0.098 0.000 1.197 154 L HN 0.393 nan 8.230 nan 0.000 0.431 155 K N 1.293 121.725 120.400 0.052 0.000 2.536 155 K HA 0.689 5.009 4.320 -0.000 0.000 0.269 155 K C -1.330 175.283 176.600 0.021 0.000 0.965 155 K CA -0.529 55.781 56.287 0.038 0.000 0.860 155 K CB 2.196 34.719 32.500 0.038 0.000 1.423 155 K HN 0.763 nan 8.250 nan 0.000 0.438 156 T N -2.125 112.439 114.554 0.016 0.000 2.901 156 T HA 0.368 4.718 4.350 -0.000 0.000 0.293 156 T C -0.186 174.515 174.700 0.002 0.000 1.084 156 T CA -0.639 61.462 62.100 0.002 0.000 1.008 156 T CB 1.517 70.392 68.868 0.012 0.000 1.170 156 T HN 0.400 nan 8.240 nan 0.000 0.509 157 D N 0.125 120.521 120.400 -0.006 0.000 2.355 157 D HA 0.227 4.867 4.640 -0.000 0.000 0.206 157 D C 0.490 176.790 176.300 0.001 0.000 1.010 157 D CA 0.778 54.776 54.000 -0.004 0.000 0.875 157 D CB 0.903 41.697 40.800 -0.011 0.000 0.966 157 D HN 0.702 nan 8.370 nan 0.000 0.512 158 T N -0.083 114.473 114.554 0.003 0.000 2.923 158 T HA 0.167 4.517 4.350 -0.000 0.000 0.311 158 T C -0.918 173.791 174.700 0.015 0.000 1.183 158 T CA -0.719 61.386 62.100 0.008 0.000 1.020 158 T CB 1.662 70.535 68.868 0.007 0.000 1.165 158 T HN -0.155 nan 8.240 nan 0.000 0.482 159 D N 2.269 122.678 120.400 0.016 0.000 2.328 159 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 159 D C 0.010 176.321 176.300 0.018 0.000 1.066 159 D CA 0.058 54.069 54.000 0.020 0.000 0.861 159 D CB 0.291 41.102 40.800 0.018 0.000 0.912 159 D HN 0.300 nan 8.370 nan 0.000 0.521 160 Q N 0.936 120.746 119.800 0.017 0.000 2.372 160 Q HA 0.297 4.637 4.340 -0.000 0.000 0.259 160 Q C -0.363 175.649 176.000 0.021 0.000 0.993 160 Q CA -0.826 54.985 55.803 0.014 0.000 0.854 160 Q CB 2.407 31.152 28.738 0.011 0.000 1.231 160 Q HN 0.001 nan 8.270 nan 0.000 0.462 161 V N 2.922 122.847 119.914 0.018 0.000 2.540 161 V HA -0.096 4.024 4.120 -0.000 0.000 0.297 161 V C 0.676 176.786 176.094 0.026 0.000 1.024 161 V CA 0.093 62.410 62.300 0.028 0.000 1.105 161 V CB 0.381 32.203 31.823 -0.003 0.000 0.938 161 V HN 0.612 nan 8.190 nan 0.000 0.482 162 D N 4.654 125.079 120.400 0.041 0.000 2.434 162 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 162 D C 0.416 176.744 176.300 0.047 0.000 1.185 162 D CA 0.468 54.493 54.000 0.042 0.000 0.886 162 D CB 0.753 41.584 40.800 0.052 0.000 1.148 162 D HN 0.488 nan 8.370 nan 0.000 0.483 163 L N 2.740 123.990 121.223 0.044 0.000 3.016 163 L HA 0.023 4.363 4.340 -0.000 0.000 0.267 163 L C 2.050 178.975 176.870 0.092 0.000 1.182 163 L CA -0.071 54.806 54.840 0.062 0.000 0.997 163 L CB 0.210 42.274 42.059 0.009 0.000 1.354 163 L HN 0.343 nan 8.230 nan 0.000 0.569 164 S N -1.021 114.723 115.700 0.073 0.000 2.469 164 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 164 S C 1.579 176.232 174.600 0.088 0.000 0.998 164 S CA 1.025 59.268 58.200 0.072 0.000 0.957 164 S CB -0.157 63.078 63.200 0.057 0.000 0.764 164 S HN 0.427 nan 8.310 nan 0.000 0.514 165 S N -0.712 115.047 115.700 0.098 0.000 2.754 165 S HA 0.299 4.769 4.470 -0.000 0.000 0.247 165 S C -0.146 174.515 174.600 0.102 0.000 1.031 165 S CA -0.924 57.331 58.200 0.091 0.000 1.014 165 S CB -0.642 62.605 63.200 0.079 0.000 0.918 165 S HN 0.457 nan 8.310 nan 0.000 0.519 166 Y N 2.930 123.244 120.300 0.023 0.000 2.702 166 Y HA 0.224 4.774 4.550 0.000 0.000 0.336 166 Y C 0.140 176.101 175.900 0.101 0.000 1.235 166 Y CA -0.380 57.746 58.100 0.044 0.000 1.492 166 Y CB 0.210 38.689 38.460 0.031 0.000 1.308 166 Y HN 0.449 nan 8.280 nan 0.000 0.589 167 Y N 6.344 126.260 120.300 -0.640 0.000 2.605 167 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 167 Y C 0.883 176.648 175.900 -0.225 0.000 1.111 167 Y CA -0.657 57.207 58.100 -0.393 0.000 1.422 167 Y CB 0.429 38.638 38.460 -0.417 0.000 1.193 167 Y HN 0.759 nan 8.280 nan 0.000 0.526 168 A N 3.632 126.288 122.820 -0.275 0.000 2.172 168 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 168 A C 1.715 179.026 177.584 -0.455 0.000 1.154 168 A CA 1.535 53.433 52.037 -0.232 0.000 0.701 168 A CB -0.237 18.710 19.000 -0.089 0.000 0.789 168 A HN 0.640 nan 8.150 nan 0.000 0.465 169 S N -0.693 114.332 115.700 -1.124 0.000 2.650 169 S HA 0.194 4.664 4.470 -0.000 0.000 0.240 169 S C 0.617 174.739 174.600 -0.797 0.000 1.007 169 S CA 0.015 57.681 58.200 -0.889 0.000 0.984 169 S CB -0.021 62.811 63.200 -0.613 0.000 0.910 169 S HN 0.528 nan 8.310 nan 0.000 0.509 170 S N 1.920 117.159 115.700 -0.768 0.000 2.554 170 S HA 0.030 4.500 4.470 -0.000 0.000 0.290 170 S C 1.471 176.011 174.600 -0.100 0.000 1.309 170 S CA 0.009 58.124 58.200 -0.141 0.000 1.047 170 S CB 0.413 63.607 63.200 -0.010 0.000 0.828 170 S HN 0.277 nan 8.310 nan 0.000 0.509 171 K N 2.318 122.639 120.400 -0.132 0.000 2.152 171 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 171 K C -0.155 176.108 176.600 -0.561 0.000 1.048 171 K CA 1.319 57.352 56.287 -0.424 0.000 0.933 171 K CB -0.169 31.915 32.500 -0.694 0.000 0.721 171 K HN 0.672 nan 8.250 nan 0.000 0.447 172 Y N 0.170 120.574 120.300 0.173 0.000 2.487 172 Y HA 0.357 4.907 4.550 -0.000 0.000 0.337 172 Y C -0.025 176.038 175.900 0.271 0.000 1.076 172 Y CA -1.210 57.036 58.100 0.244 0.000 1.115 172 Y CB 1.354 40.001 38.460 0.311 0.000 1.235 172 Y HN -0.128 nan 8.280 nan 0.000 0.468 173 E N 1.729 122.143 120.200 0.357 0.000 2.222 173 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 173 E C -1.511 175.141 176.600 0.086 0.000 0.884 173 E CA -0.744 55.765 56.400 0.181 0.000 0.764 173 E CB 1.003 30.776 29.700 0.122 0.000 1.169 173 E HN 0.439 nan 8.360 nan 0.000 0.413 174 I N 6.185 126.676 120.570 -0.131 0.000 2.342 174 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 174 I C 0.844 176.929 176.117 -0.053 0.000 1.010 174 I CA 0.077 61.280 61.300 -0.161 0.000 1.308 174 I CB 0.876 38.618 38.000 -0.430 0.000 1.400 174 I HN 0.814 nan 8.210 nan 0.000 0.488 175 L N 4.247 125.476 121.223 0.010 0.000 2.200 175 L HA 0.090 4.430 4.340 -0.000 0.000 0.200 175 L C 0.713 177.581 176.870 -0.004 0.000 1.072 175 L CA 0.644 55.489 54.840 0.007 0.000 0.787 175 L CB -0.063 42.007 42.059 0.018 0.000 0.957 175 L HN 0.776 nan 8.230 nan 0.000 0.459 176 S N -1.063 114.640 115.700 0.005 0.000 2.550 176 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 176 S C -0.960 173.636 174.600 -0.008 0.000 1.145 176 S CA -0.518 57.680 58.200 -0.005 0.000 0.852 176 S CB 2.511 65.714 63.200 0.004 0.000 1.119 176 S HN 0.102 nan 8.310 nan 0.000 0.465 177 A N 1.323 124.130 122.820 -0.022 0.000 2.402 177 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 177 A C -0.550 177.019 177.584 -0.025 0.000 1.051 177 A CA -0.551 51.466 52.037 -0.034 0.000 0.716 177 A CB 1.639 20.603 19.000 -0.061 0.000 1.223 177 A HN 0.823 nan 8.150 nan 0.000 0.425 178 T N 2.286 116.824 114.554 -0.028 0.000 2.893 178 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 178 T C -1.122 173.565 174.700 -0.022 0.000 1.027 178 T CA -0.417 61.676 62.100 -0.013 0.000 0.988 178 T CB 1.426 70.293 68.868 -0.001 0.000 1.043 178 T HN 0.777 nan 8.240 nan 0.000 0.461 179 Q N 1.681 121.485 119.800 0.006 0.000 2.303 179 Q HA 0.623 4.963 4.340 -0.000 0.000 0.267 179 Q C -1.484 174.541 176.000 0.042 0.000 1.011 179 Q CA -0.895 54.925 55.803 0.028 0.000 0.740 179 Q CB 1.316 30.112 28.738 0.096 0.000 1.250 179 Q HN 0.444 nan 8.270 nan 0.000 0.458 180 T N 2.422 117.002 114.554 0.042 0.000 2.841 180 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 180 T C -0.684 174.049 174.700 0.055 0.000 0.991 180 T CA -0.730 61.395 62.100 0.042 0.000 0.966 180 T CB 1.613 70.500 68.868 0.032 0.000 0.962 180 T HN 0.543 nan 8.240 nan 0.000 0.438 181 R N 2.973 123.503 120.500 0.051 0.000 2.298 181 R HA 0.267 4.607 4.340 -0.000 0.000 0.310 181 R C -0.632 175.697 176.300 0.049 0.000 1.068 181 R CA -0.194 55.940 56.100 0.057 0.000 0.957 181 R CB 0.468 30.798 30.300 0.049 0.000 1.003 181 R HN 0.654 nan 8.270 nan 0.000 0.454 182 Q N 2.890 122.724 119.800 0.056 0.000 2.365 182 Q HA 0.451 4.791 4.340 -0.000 0.000 0.269 182 Q C -1.158 174.861 176.000 0.032 0.000 1.061 182 Q CA -1.133 54.695 55.803 0.042 0.000 0.816 182 Q CB 2.968 31.733 28.738 0.045 0.000 1.325 182 Q HN 0.349 nan 8.270 nan 0.000 0.446 183 V N 1.964 121.883 119.914 0.008 0.000 2.495 183 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 183 V C -0.459 175.604 176.094 -0.052 0.000 1.031 183 V CA -0.736 61.548 62.300 -0.026 0.000 0.871 183 V CB 1.371 33.182 31.823 -0.020 0.000 0.988 183 V HN 0.834 nan 8.190 nan 0.000 0.432 184 Q N 2.554 122.280 119.800 -0.124 0.000 2.421 184 Q HA 0.728 5.068 4.340 -0.000 0.000 0.280 184 Q C -1.665 174.135 176.000 -0.334 0.000 1.085 184 Q CA -0.998 54.695 55.803 -0.183 0.000 0.807 184 Q CB 2.513 31.098 28.738 -0.255 0.000 1.405 184 Q HN 0.776 nan 8.270 nan 0.000 0.419 185 H N -0.067 118.871 119.070 -0.219 0.000 2.621 185 H HA 0.487 5.043 4.556 -0.000 0.000 0.360 185 H C -1.393 173.750 175.328 -0.308 0.000 1.163 185 H CA -0.375 55.579 56.048 -0.156 0.000 1.194 185 H CB 1.242 30.963 29.762 -0.067 0.000 1.649 185 H HN 0.514 nan 8.280 nan 0.000 0.532 186 Y N -0.189 120.203 120.300 0.152 0.000 2.457 186 Y HA 0.155 4.705 4.550 0.000 0.000 0.333 186 Y C 1.596 177.539 175.900 0.071 0.000 1.119 186 Y CA -0.488 57.652 58.100 0.066 0.000 1.143 186 Y CB 1.712 40.171 38.460 -0.001 0.000 1.230 186 Y HN 0.676 nan 8.280 nan 0.000 0.469 187 S N 0.271 116.090 115.700 0.198 0.000 2.387 187 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 187 S C 1.926 176.587 174.600 0.102 0.000 1.035 187 S CA 1.832 60.099 58.200 0.112 0.000 1.014 187 S CB -0.552 62.696 63.200 0.080 0.000 0.836 187 S HN 0.930 nan 8.310 nan 0.000 0.466 188 C N -0.229 119.138 119.300 0.112 0.000 2.464 188 C HA 0.307 4.767 4.460 -0.000 0.000 0.278 188 C C 1.041 176.087 174.990 0.094 0.000 1.375 188 C CA -1.430 57.635 59.018 0.078 0.000 1.761 188 C CB -1.604 26.164 27.740 0.046 0.000 1.944 188 C HN 0.473 nan 8.230 nan 0.000 0.509 189 C N 1.365 120.751 119.300 0.143 0.000 2.609 189 C HA 0.507 4.967 4.460 -0.000 0.000 0.313 189 C C -1.045 174.061 174.990 0.193 0.000 1.175 189 C CA -0.622 58.493 59.018 0.162 0.000 1.434 189 C CB 1.648 29.504 27.740 0.193 0.000 2.005 189 C HN 0.343 nan 8.230 nan 0.000 0.471 190 P HA -0.044 nan 4.420 nan 0.000 0.225 190 P C 0.273 177.687 177.300 0.191 0.000 1.156 190 P CA 1.198 64.411 63.100 0.189 0.000 0.787 190 P CB 0.190 31.999 31.700 0.181 0.000 0.802 191 E N 2.310 122.537 120.200 0.046 0.000 2.331 191 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 191 E C -2.515 173.688 176.600 -0.662 0.000 1.036 191 E CA -2.578 53.542 56.400 -0.467 0.000 0.864 191 E CB 0.321 29.759 29.700 -0.437 0.000 1.035 191 E HN 0.151 nan 8.360 nan 0.000 0.408 192 P HA 0.229 nan 4.420 nan 0.000 0.281 192 P C -1.284 175.451 177.300 -0.941 0.000 1.249 192 P CA -0.334 62.141 63.100 -1.042 0.000 0.810 192 P CB 0.336 31.563 31.700 -0.787 0.000 1.008 193 Y N 0.336 120.430 120.300 -0.344 0.000 2.462 193 Y HA 0.548 5.098 4.550 -0.000 0.000 0.346 193 Y C 0.396 176.244 175.900 -0.086 0.000 0.976 193 Y CA -0.697 57.320 58.100 -0.138 0.000 1.044 193 Y CB 1.978 40.423 38.460 -0.027 0.000 1.230 193 Y HN 0.127 nan 8.280 nan 0.000 0.455 194 I N 3.815 124.469 120.570 0.140 0.000 2.608 194 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 194 I C -1.199 175.029 176.117 0.185 0.000 1.049 194 I CA -0.734 60.632 61.300 0.110 0.000 1.063 194 I CB 2.189 40.225 38.000 0.060 0.000 1.248 194 I HN 0.634 nan 8.210 nan 0.000 0.424 195 D N 4.325 124.822 120.400 0.161 0.000 2.583 195 D HA 0.480 5.120 4.640 -0.000 0.000 0.248 195 D C -1.449 174.937 176.300 0.144 0.000 1.209 195 D CA -0.468 53.646 54.000 0.190 0.000 0.848 195 D CB 2.643 43.603 40.800 0.267 0.000 1.431 195 D HN 0.170 nan 8.370 nan 0.000 0.436 196 V N 1.198 121.210 119.914 0.163 0.000 2.448 196 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 196 V C -0.361 175.836 176.094 0.173 0.000 1.025 196 V CA -0.759 61.633 62.300 0.153 0.000 0.859 196 V CB 1.161 33.082 31.823 0.164 0.000 0.988 196 V HN 0.571 nan 8.190 nan 0.000 0.431 197 N N 4.036 122.802 118.700 0.110 0.000 2.437 197 N HA 0.380 5.120 4.740 -0.000 0.000 0.259 197 N C -1.008 174.512 175.510 0.016 0.000 0.983 197 N CA -0.442 52.654 53.050 0.077 0.000 0.937 197 N CB 1.397 39.922 38.487 0.063 0.000 1.122 197 N HN 0.575 nan 8.380 nan 0.000 0.499 198 L N 5.329 126.526 121.223 -0.043 0.000 2.261 198 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 198 L C -1.250 175.559 176.870 -0.102 0.000 1.059 198 L CA -0.459 54.275 54.840 -0.177 0.000 0.816 198 L CB 0.705 42.509 42.059 -0.425 0.000 1.191 198 L HN 0.281 nan 8.230 nan 0.000 0.431 199 V N 6.175 126.056 119.914 -0.054 0.000 2.357 199 V HA 0.517 4.637 4.120 -0.000 0.000 0.284 199 V C -0.360 175.743 176.094 0.014 0.000 1.018 199 V CA -0.682 61.621 62.300 0.005 0.000 0.841 199 V CB 1.642 33.478 31.823 0.022 0.000 0.991 199 V HN 0.578 nan 8.190 nan 0.000 0.437 200 V N 2.169 122.126 119.914 0.071 0.000 2.444 200 V HA 0.657 4.777 4.120 -0.000 0.000 0.294 200 V C -0.480 175.764 176.094 0.249 0.000 1.022 200 V CA -0.910 61.455 62.300 0.108 0.000 0.850 200 V CB 1.450 33.304 31.823 0.052 0.000 0.992 200 V HN 0.825 nan 8.190 nan 0.000 0.426 201 K N 5.357 125.867 120.400 0.184 0.000 2.213 201 K HA 0.764 5.084 4.320 -0.000 0.000 0.270 201 K C -1.125 175.615 176.600 0.232 0.000 1.002 201 K CA -0.548 55.833 56.287 0.158 0.000 0.868 201 K CB 1.227 33.758 32.500 0.052 0.000 1.093 201 K HN 0.875 nan 8.250 nan 0.000 0.454 202 F N 1.350 121.296 119.950 -0.006 0.000 2.741 202 F HA 0.603 5.130 4.527 0.000 0.000 0.313 202 F C -1.389 174.439 175.800 0.048 0.000 1.153 202 F CA -1.229 56.777 58.000 0.009 0.000 0.931 202 F CB 1.069 40.076 39.000 0.010 0.000 1.335 202 F HN 0.531 nan 8.300 nan 0.000 0.460 203 R N 0.465 121.075 120.500 0.182 0.000 2.752 203 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 203 R C -1.647 174.840 176.300 0.311 0.000 1.026 203 R CA -0.969 55.200 56.100 0.115 0.000 0.901 203 R CB 1.761 32.075 30.300 0.024 0.000 1.243 203 R HN 0.849 nan 8.270 nan 0.000 0.463 204 E N 1.275 121.617 120.200 0.237 0.000 2.392 204 E HA 0.056 4.406 4.350 -0.000 0.000 0.264 204 E C -0.268 176.360 176.600 0.046 0.000 1.024 204 E CA -0.113 56.364 56.400 0.129 0.000 0.903 204 E CB 0.968 30.712 29.700 0.073 0.000 0.963 204 E HN 0.299 nan 8.360 nan 0.000 0.432 205 R N 0.000 120.488 120.500 -0.021 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 205 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535