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 1qjz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDSSEVVKVK QASIPAPGSI LSQPNTEQSP AIVLPFQFEA TTFGTAETAA DATA SEQUENCE QVSLQTADPI TKLTAPYRHA QIVECKAILT PTDLAVSNPL TVYLAWVPAN DATA SEQUENCE SPATPTQILR VYGGQSFVLG GAISAAKTIE VPLNLDSVNR MLKDSVTYTD DATA SEQUENCE TPKLLAYSRA PTNPSKIPTA SIQISGRIRL SKPMLIAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 0.478 120.871 120.400 -0.012 0.000 2.389 2 D HA 0.501 5.141 4.640 -0.000 0.000 0.256 2 D C -0.137 176.156 176.300 -0.012 0.000 1.239 2 D CA -0.021 53.971 54.000 -0.013 0.000 0.925 2 D CB 1.535 42.328 40.800 -0.012 0.000 1.145 2 D HN -0.115 nan 8.370 nan 0.000 0.542 3 S N 0.415 116.107 115.700 -0.013 0.000 3.657 3 S HA 0.163 4.633 4.470 -0.000 0.000 0.183 3 S C 0.320 174.911 174.600 -0.014 0.000 0.995 3 S CA -0.403 57.790 58.200 -0.012 0.000 1.333 3 S CB 0.108 63.302 63.200 -0.011 0.000 1.197 3 S HN 0.502 nan 8.310 nan 0.000 0.856 4 S N 2.248 117.939 115.700 -0.016 0.000 2.519 4 S HA 0.258 4.728 4.470 -0.000 0.000 0.320 4 S C 0.251 174.836 174.600 -0.024 0.000 1.179 4 S CA -0.126 58.063 58.200 -0.019 0.000 1.173 4 S CB 0.192 63.379 63.200 -0.021 0.000 1.224 4 S HN 0.576 nan 8.310 nan 0.000 0.542 5 E N 2.892 123.077 120.200 -0.024 0.000 2.538 5 E HA 0.023 4.373 4.350 -0.000 0.000 0.188 5 E C 1.523 178.103 176.600 -0.032 0.000 1.014 5 E CA 0.235 56.618 56.400 -0.027 0.000 1.140 5 E CB -0.111 29.576 29.700 -0.021 0.000 1.262 5 E HN 0.470 nan 8.360 nan 0.000 0.488 6 V N 2.108 122.005 119.914 -0.028 0.000 2.239 6 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 6 V C 1.753 177.821 176.094 -0.043 0.000 1.037 6 V CA 2.672 64.954 62.300 -0.030 0.000 1.012 6 V CB -0.910 30.901 31.823 -0.020 0.000 0.650 6 V HN 0.575 nan 8.190 nan 0.000 0.467 7 V N -3.376 116.511 119.914 -0.045 0.000 3.883 7 V HA -0.247 3.873 4.120 -0.000 0.000 0.217 7 V C 0.044 176.085 176.094 -0.089 0.000 0.472 7 V CA 1.501 63.758 62.300 -0.072 0.000 0.955 7 V CB -3.080 28.686 31.823 -0.096 0.000 1.038 7 V HN 0.942 nan 8.190 nan 0.000 1.215 8 K N -0.345 120.024 120.400 -0.052 0.000 2.253 8 K HA 0.810 5.130 4.320 -0.000 0.000 0.277 8 K C -0.481 176.114 176.600 -0.007 0.000 1.053 8 K CA 0.110 56.373 56.287 -0.040 0.000 0.892 8 K CB 1.826 34.312 32.500 -0.023 0.000 1.102 8 K HN 1.217 nan 8.250 nan 0.000 0.469 9 V N 3.167 123.087 119.914 0.010 0.000 2.513 9 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 9 V C -0.336 175.826 176.094 0.113 0.000 1.035 9 V CA -1.115 61.241 62.300 0.092 0.000 0.889 9 V CB 1.690 33.651 31.823 0.230 0.000 0.988 9 V HN 0.865 nan 8.190 nan 0.000 0.440 10 K N 2.490 122.946 120.400 0.093 0.000 2.087 10 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 10 K C -0.245 176.401 176.600 0.077 0.000 0.988 10 K CA -0.302 56.034 56.287 0.082 0.000 0.915 10 K CB 0.822 33.351 32.500 0.048 0.000 1.043 10 K HN 0.735 nan 8.250 nan 0.000 0.457 11 Q N 0.638 120.486 119.800 0.080 0.000 2.248 11 Q HA 0.603 4.943 4.340 -0.000 0.000 0.263 11 Q C -0.866 175.119 176.000 -0.026 0.000 1.007 11 Q CA -1.051 54.777 55.803 0.042 0.000 0.877 11 Q CB 1.481 30.300 28.738 0.135 0.000 1.315 11 Q HN 0.738 nan 8.270 nan 0.000 0.454 12 A N 1.907 124.634 122.820 -0.156 0.000 2.591 12 A HA 0.017 4.337 4.320 -0.000 0.000 0.244 12 A C 0.028 177.593 177.584 -0.031 0.000 1.031 12 A CA 0.691 52.538 52.037 -0.318 0.000 0.767 12 A CB -0.317 18.114 19.000 -0.948 0.000 0.942 12 A HN 0.667 nan 8.150 nan 0.000 0.514 13 S N 2.667 118.425 115.700 0.097 0.000 2.498 13 S HA 0.393 4.863 4.470 -0.000 0.000 0.314 13 S C -0.181 174.565 174.600 0.243 0.000 1.141 13 S CA -0.534 57.761 58.200 0.157 0.000 1.087 13 S CB -0.474 62.797 63.200 0.118 0.000 1.178 13 S HN 0.411 nan 8.310 nan 0.000 0.533 14 I N 5.510 126.192 120.570 0.188 0.000 2.421 14 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 14 I C -0.859 175.306 176.117 0.080 0.000 1.089 14 I CA -1.917 59.473 61.300 0.149 0.000 1.354 14 I CB 0.054 38.122 38.000 0.114 0.000 1.413 14 I HN 0.390 nan 8.210 nan 0.000 0.513 15 P HA -0.137 nan 4.420 nan 0.000 0.221 15 P C 0.403 177.711 177.300 0.014 0.000 1.145 15 P CA 0.822 63.938 63.100 0.028 0.000 0.795 15 P CB 0.193 31.899 31.700 0.009 0.000 0.775 16 A N 1.121 123.949 122.820 0.013 0.000 2.302 16 A HA 0.533 4.853 4.320 -0.000 0.000 0.285 16 A C -1.888 175.694 177.584 -0.003 0.000 1.105 16 A CA -1.446 50.592 52.037 0.002 0.000 0.816 16 A CB 0.250 19.251 19.000 0.000 0.000 1.067 16 A HN 0.079 nan 8.150 nan 0.000 0.489 17 P HA 0.597 nan 4.420 nan 0.000 0.340 17 P C -0.150 177.126 177.300 -0.039 0.000 1.299 17 P CA -0.168 62.914 63.100 -0.031 0.000 0.813 17 P CB 1.093 32.771 31.700 -0.037 0.000 1.911 18 G N -0.436 108.326 108.800 -0.062 0.000 2.608 18 G HA2 0.431 4.391 3.960 -0.000 0.000 0.285 18 G HA3 0.431 4.391 3.960 -0.000 0.000 0.285 18 G C -0.755 174.070 174.900 -0.126 0.000 1.407 18 G CA -0.298 44.752 45.100 -0.083 0.000 1.276 18 G HN 0.451 nan 8.290 nan 0.000 0.587 19 S N 2.371 118.005 115.700 -0.110 0.000 2.572 19 S HA 0.680 5.150 4.470 -0.000 0.000 0.279 19 S C 0.699 175.155 174.600 -0.239 0.000 1.341 19 S CA -0.368 57.757 58.200 -0.125 0.000 1.043 19 S CB 1.448 64.608 63.200 -0.066 0.000 0.887 19 S HN 1.220 nan 8.310 nan 0.000 0.516 20 I N -1.099 119.319 120.570 -0.253 0.000 3.516 20 I HA 0.609 4.779 4.170 -0.000 0.000 0.302 20 I C -0.443 175.634 176.117 -0.066 0.000 1.143 20 I CA -1.787 59.249 61.300 -0.439 0.000 1.003 20 I CB 0.236 37.923 38.000 -0.521 0.000 1.347 20 I HN 0.630 nan 8.210 nan 0.000 0.486 21 L N 1.310 122.629 121.223 0.160 0.000 2.472 21 L HA 0.294 4.634 4.340 -0.000 0.000 0.260 21 L C 0.852 177.791 176.870 0.115 0.000 1.209 21 L CA -0.015 54.947 54.840 0.204 0.000 0.817 21 L CB 0.915 43.142 42.059 0.281 0.000 1.106 21 L HN 0.738 nan 8.230 nan 0.000 0.479 22 S N 0.192 115.945 115.700 0.089 0.000 2.669 22 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 22 S C -0.552 174.091 174.600 0.072 0.000 1.225 22 S CA -0.753 57.485 58.200 0.063 0.000 0.991 22 S CB 1.515 64.742 63.200 0.045 0.000 0.987 22 S HN 0.445 nan 8.310 nan 0.000 0.552 23 Q N 1.640 121.472 119.800 0.053 0.000 2.333 23 Q HA 0.540 4.880 4.340 -0.000 0.000 0.267 23 Q C -2.246 173.770 176.000 0.026 0.000 1.012 23 Q CA -1.760 54.069 55.803 0.044 0.000 0.824 23 Q CB 0.885 29.643 28.738 0.034 0.000 1.290 23 Q HN 0.550 nan 8.270 nan 0.000 0.449 24 P HA 0.203 nan 4.420 nan 0.000 0.297 24 P C -0.572 176.731 177.300 0.006 0.000 1.303 24 P CA -0.449 62.659 63.100 0.014 0.000 0.753 24 P CB 1.006 32.714 31.700 0.014 0.000 1.281 25 N N -1.514 117.189 118.700 0.004 0.000 2.471 25 N HA 0.119 4.859 4.740 -0.000 0.000 0.290 25 N C -0.216 175.293 175.510 -0.003 0.000 1.345 25 N CA 0.762 53.812 53.050 0.001 0.000 0.920 25 N CB 0.073 38.561 38.487 0.002 0.000 1.093 25 N HN 0.879 nan 8.380 nan 0.000 0.499 26 T N -1.395 113.158 114.554 -0.003 0.000 0.541 26 T HA -0.239 4.111 4.350 -0.000 0.000 0.774 26 T C -0.235 174.460 174.700 -0.008 0.000 0.992 26 T CA 0.388 62.486 62.100 -0.004 0.000 4.077 26 T CB -1.181 67.685 68.868 -0.003 0.000 2.303 26 T HN 0.677 nan 8.240 nan 0.000 0.398 27 E N 1.471 121.666 120.200 -0.008 0.000 2.345 27 E HA 0.499 4.849 4.350 -0.000 0.000 0.259 27 E C -0.292 176.296 176.600 -0.019 0.000 1.117 27 E CA -0.726 55.667 56.400 -0.012 0.000 0.913 27 E CB 0.761 30.456 29.700 -0.009 0.000 1.057 27 E HN 0.703 nan 8.360 nan 0.000 0.432 28 Q N 0.583 120.366 119.800 -0.028 0.000 2.226 28 Q HA 0.283 4.623 4.340 -0.000 0.000 0.256 28 Q C -0.514 175.462 176.000 -0.040 0.000 0.962 28 Q CA -0.501 55.275 55.803 -0.046 0.000 0.887 28 Q CB 1.848 30.547 28.738 -0.066 0.000 1.282 28 Q HN 0.698 nan 8.270 nan 0.000 0.449 29 S N 2.120 117.791 115.700 -0.047 0.000 2.587 29 S HA 0.457 4.927 4.470 -0.000 0.000 0.260 29 S C -1.880 172.701 174.600 -0.033 0.000 1.353 29 S CA -0.918 57.267 58.200 -0.026 0.000 0.995 29 S CB -0.227 62.966 63.200 -0.011 0.000 0.912 29 S HN 0.528 nan 8.310 nan 0.000 0.568 30 P HA 0.496 nan 4.420 nan 0.000 0.274 30 P C -1.103 176.172 177.300 -0.040 0.000 1.256 30 P CA -0.533 62.558 63.100 -0.016 0.000 0.795 30 P CB 0.586 32.291 31.700 0.008 0.000 1.038 31 A N 0.717 123.509 122.820 -0.048 0.000 2.435 31 A HA 0.698 5.018 4.320 -0.000 0.000 0.304 31 A C -1.013 176.522 177.584 -0.081 0.000 1.064 31 A CA -0.593 51.397 52.037 -0.078 0.000 0.727 31 A CB 0.828 19.795 19.000 -0.055 0.000 1.284 31 A HN 0.360 nan 8.150 nan 0.000 0.415 32 I N 1.256 121.744 120.570 -0.137 0.000 2.466 32 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 32 I C -0.302 175.764 176.117 -0.085 0.000 1.026 32 I CA -0.382 60.854 61.300 -0.107 0.000 1.078 32 I CB 2.199 40.111 38.000 -0.145 0.000 1.249 32 I HN 0.271 nan 8.210 nan 0.000 0.429 33 V N 7.185 127.080 119.914 -0.032 0.000 2.222 33 V HA 0.252 4.372 4.120 -0.000 0.000 0.253 33 V C 0.244 176.350 176.094 0.019 0.000 1.210 33 V CA -0.293 62.006 62.300 -0.002 0.000 1.079 33 V CB -0.679 31.148 31.823 0.008 0.000 1.265 33 V HN 0.444 nan 8.190 nan 0.000 0.494 34 L N 7.474 128.711 121.223 0.024 0.000 2.305 34 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 34 L C -1.817 175.131 176.870 0.130 0.000 1.085 34 L CA -1.523 53.356 54.840 0.065 0.000 0.813 34 L CB 1.969 44.066 42.059 0.063 0.000 1.157 34 L HN 0.336 nan 8.230 nan 0.000 0.436 35 P HA 0.369 nan 4.420 nan 0.000 0.278 35 P C -1.282 176.181 177.300 0.272 0.000 1.258 35 P CA -0.276 62.916 63.100 0.154 0.000 0.811 35 P CB 1.433 33.170 31.700 0.063 0.000 1.063 36 F N -2.036 117.955 119.950 0.068 0.000 2.678 36 F HA 0.660 5.187 4.527 -0.000 0.000 0.308 36 F C -1.792 174.067 175.800 0.098 0.000 1.118 36 F CA -0.949 57.116 58.000 0.109 0.000 0.959 36 F CB 1.825 40.920 39.000 0.160 0.000 1.305 36 F HN 0.381 nan 8.300 nan 0.000 0.443 37 Q N 3.541 123.428 119.800 0.144 0.000 2.364 37 Q HA 0.524 4.864 4.340 -0.000 0.000 0.251 37 Q C -2.340 173.785 176.000 0.208 0.000 0.927 37 Q CA -0.642 55.140 55.803 -0.034 0.000 0.924 37 Q CB 2.399 31.077 28.738 -0.100 0.000 1.419 37 Q HN 0.873 nan 8.270 nan 0.000 0.427 38 F N 0.338 120.378 119.950 0.150 0.000 2.591 38 F HA 0.541 5.068 4.527 -0.000 0.000 0.309 38 F C -0.773 175.083 175.800 0.093 0.000 1.098 38 F CA -1.078 57.002 58.000 0.133 0.000 0.937 38 F CB 1.371 40.475 39.000 0.175 0.000 1.250 38 F HN 0.450 nan 8.300 nan 0.000 0.447 39 E N 1.945 122.276 120.200 0.219 0.000 2.417 39 E HA 0.393 4.743 4.350 -0.000 0.000 0.261 39 E C 0.122 176.884 176.600 0.270 0.000 1.000 39 E CA 0.473 56.946 56.400 0.122 0.000 0.919 39 E CB 1.251 31.026 29.700 0.124 0.000 0.955 39 E HN 0.905 nan 8.360 nan 0.000 0.455 40 A N 3.989 126.868 122.820 0.098 0.000 1.944 40 A HA 0.172 4.492 4.320 -0.000 0.000 0.209 40 A C 0.538 178.224 177.584 0.170 0.000 1.328 40 A CA 0.663 52.829 52.037 0.215 0.000 0.693 40 A CB 0.357 19.385 19.000 0.048 0.000 0.994 40 A HN 0.615 nan 8.150 nan 0.000 0.485 41 T N -1.581 113.039 114.554 0.110 0.000 2.887 41 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 41 T C 0.728 175.539 174.700 0.186 0.000 1.087 41 T CA 0.043 62.250 62.100 0.179 0.000 1.009 41 T CB 1.582 70.635 68.868 0.308 0.000 1.203 41 T HN 0.476 nan 8.240 nan 0.000 0.518 42 T N -1.031 113.683 114.554 0.267 0.000 3.178 42 T HA 0.631 4.981 4.350 -0.000 0.000 0.184 42 T C -0.561 174.423 174.700 0.473 0.000 0.752 42 T CA -0.059 62.180 62.100 0.231 0.000 2.066 42 T CB -0.330 68.603 68.868 0.108 0.000 2.261 42 T HN 0.561 nan 8.240 nan 0.000 0.422 43 F N 0.037 119.952 119.950 -0.059 0.000 2.186 43 F HA 0.335 4.862 4.527 -0.000 0.000 0.318 43 F C 1.043 176.798 175.800 -0.075 0.000 1.180 43 F CA 0.516 58.467 58.000 -0.083 0.000 0.910 43 F CB -0.903 38.049 39.000 -0.080 0.000 4.120 43 F HN 1.093 nan 8.300 nan 0.000 0.146 44 G N 0.941 109.700 108.800 -0.067 0.000 2.176 44 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 44 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 44 G C 0.687 175.550 174.900 -0.061 0.000 0.979 44 G CA 0.720 45.793 45.100 -0.045 0.000 0.641 44 G HN 1.187 nan 8.290 nan 0.000 0.530 45 T N -0.469 114.038 114.554 -0.078 0.000 3.037 45 T HA 0.680 5.030 4.350 -0.000 0.000 0.251 45 T C 0.864 175.511 174.700 -0.088 0.000 1.079 45 T CA 1.667 63.729 62.100 -0.063 0.000 1.067 45 T CB 0.542 69.383 68.868 -0.043 0.000 0.948 45 T HN 1.868 nan 8.240 nan 0.000 0.496 46 A N 0.960 123.695 122.820 -0.142 0.000 2.410 46 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 46 A C -1.577 175.861 177.584 -0.243 0.000 1.077 46 A CA -0.937 51.010 52.037 -0.150 0.000 0.610 46 A CB 0.316 19.249 19.000 -0.111 0.000 1.371 46 A HN 0.160 nan 8.150 nan 0.000 0.510 47 E N 0.735 120.809 120.200 -0.210 0.000 2.265 47 E HA 0.419 4.769 4.350 -0.000 0.000 0.272 47 E C -0.760 175.653 176.600 -0.311 0.000 1.067 47 E CA 0.220 56.449 56.400 -0.284 0.000 0.900 47 E CB 0.362 29.999 29.700 -0.106 0.000 1.017 47 E HN 0.466 nan 8.360 nan 0.000 0.431 48 T N 3.837 118.053 114.554 -0.563 0.000 2.770 48 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 48 T C -0.031 174.536 174.700 -0.222 0.000 0.997 48 T CA -0.610 61.215 62.100 -0.460 0.000 0.949 48 T CB 1.460 69.855 68.868 -0.787 0.000 0.941 48 T HN 0.474 nan 8.240 nan 0.000 0.457 49 A N 3.010 125.837 122.820 0.012 0.000 3.118 49 A HA 0.631 4.951 4.320 -0.000 0.000 0.256 49 A C 1.044 178.690 177.584 0.102 0.000 1.667 49 A CA -0.785 51.344 52.037 0.153 0.000 1.338 49 A CB -0.848 18.215 19.000 0.105 0.000 1.127 49 A HN 0.988 nan 8.150 nan 0.000 0.634 50 A N 1.939 124.828 122.820 0.115 0.000 2.491 50 A HA 0.490 4.810 4.320 -0.000 0.000 0.261 50 A C 0.379 178.040 177.584 0.127 0.000 1.101 50 A CA 0.212 52.335 52.037 0.144 0.000 0.772 50 A CB -0.271 18.890 19.000 0.268 0.000 1.043 50 A HN 1.031 nan 8.150 nan 0.000 0.501 51 Q N 1.465 121.326 119.800 0.102 0.000 2.605 51 Q HA 0.528 4.868 4.340 -0.000 0.000 0.228 51 Q C -1.863 174.193 176.000 0.094 0.000 0.805 51 Q CA -0.633 55.222 55.803 0.086 0.000 0.894 51 Q CB 0.586 29.372 28.738 0.079 0.000 1.469 51 Q HN 0.336 nan 8.270 nan 0.000 0.445 52 V N 1.861 121.838 119.914 0.104 0.000 2.667 52 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 52 V C -0.147 176.050 176.094 0.172 0.000 1.048 52 V CA -0.453 61.935 62.300 0.147 0.000 0.928 52 V CB 1.976 33.927 31.823 0.214 0.000 1.004 52 V HN 0.858 nan 8.190 nan 0.000 0.444 53 S N 3.395 119.198 115.700 0.172 0.000 2.659 53 S HA 0.531 5.001 4.470 -0.000 0.000 0.312 53 S C 0.514 175.222 174.600 0.180 0.000 1.114 53 S CA -0.728 57.584 58.200 0.187 0.000 1.063 53 S CB 1.190 64.468 63.200 0.130 0.000 0.996 53 S HN 0.513 nan 8.310 nan 0.000 0.478 54 L N 1.565 122.933 121.223 0.242 0.000 2.189 54 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 54 L C 3.391 180.295 176.870 0.056 0.000 1.097 54 L CA 1.972 56.922 54.840 0.184 0.000 0.764 54 L CB -1.371 40.814 42.059 0.210 0.000 0.900 54 L HN 0.954 nan 8.230 nan 0.000 0.436 55 Q N 0.308 120.148 119.800 0.066 0.000 2.242 55 Q HA -0.261 4.079 4.340 -0.000 0.000 0.211 55 Q C 1.871 177.868 176.000 -0.006 0.000 0.992 55 Q CA 2.328 58.148 55.803 0.029 0.000 0.889 55 Q CB -1.242 27.526 28.738 0.049 0.000 0.913 55 Q HN 0.701 nan 8.270 nan 0.000 0.422 56 T N -4.745 109.805 114.554 -0.007 0.000 3.339 56 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 56 T C 0.448 175.100 174.700 -0.079 0.000 1.012 56 T CA 0.328 62.407 62.100 -0.035 0.000 0.937 56 T CB 0.321 69.181 68.868 -0.012 0.000 1.164 56 T HN 0.760 nan 8.240 nan 0.000 0.509 57 A N 1.670 124.419 122.820 -0.118 0.000 2.655 57 A HA 0.248 4.568 4.320 -0.000 0.000 0.297 57 A C 1.438 178.786 177.584 -0.393 0.000 1.461 57 A CA -0.291 51.573 52.037 -0.289 0.000 1.146 57 A CB -0.536 18.283 19.000 -0.301 0.000 1.108 57 A HN 0.449 nan 8.150 nan 0.000 0.550 58 D N 3.080 123.300 120.400 -0.300 0.000 2.600 58 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 58 D C -0.699 175.443 176.300 -0.262 0.000 1.040 58 D CA 2.577 56.438 54.000 -0.232 0.000 0.871 58 D CB -1.156 39.541 40.800 -0.173 0.000 0.973 58 D HN 0.393 nan 8.370 nan 0.000 0.470 59 P HA -0.135 nan 4.420 nan 0.000 0.215 59 P C 1.994 179.195 177.300 -0.165 0.000 1.157 59 P CA 1.402 64.360 63.100 -0.237 0.000 0.874 59 P CB -0.294 31.248 31.700 -0.262 0.000 0.790 60 I N -2.748 117.638 120.570 -0.307 0.000 2.353 60 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 60 I C 1.809 177.810 176.117 -0.193 0.000 1.119 60 I CA 2.069 63.186 61.300 -0.305 0.000 1.417 60 I CB -1.668 35.995 38.000 -0.563 0.000 1.078 60 I HN -0.063 nan 8.210 nan 0.000 0.421 61 T N -1.093 113.352 114.554 -0.182 0.000 2.962 61 T HA -0.047 4.303 4.350 -0.000 0.000 0.270 61 T C 1.635 176.295 174.700 -0.067 0.000 1.088 61 T CA 1.043 63.077 62.100 -0.110 0.000 1.127 61 T CB -0.507 68.296 68.868 -0.108 0.000 0.883 61 T HN 0.439 nan 8.240 nan 0.000 0.493 62 K N 0.587 120.947 120.400 -0.068 0.000 2.555 62 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 62 K C 1.583 178.188 176.600 0.007 0.000 1.032 62 K CA 0.435 56.705 56.287 -0.029 0.000 1.004 62 K CB -0.099 32.386 32.500 -0.025 0.000 0.804 62 K HN 0.431 nan 8.250 nan 0.000 0.496 63 L N -0.729 120.502 121.223 0.013 0.000 2.577 63 L HA 0.021 4.361 4.340 -0.000 0.000 0.225 63 L C 2.392 179.336 176.870 0.124 0.000 1.053 63 L CA 0.510 55.396 54.840 0.076 0.000 0.866 63 L CB -0.835 41.261 42.059 0.062 0.000 1.132 63 L HN 0.208 nan 8.230 nan 0.000 0.486 64 T N -0.523 114.064 114.554 0.055 0.000 2.569 64 T HA -0.208 4.142 4.350 -0.000 0.000 0.263 64 T C 2.056 176.817 174.700 0.102 0.000 1.074 64 T CA 1.284 63.431 62.100 0.079 0.000 1.176 64 T CB -0.634 68.238 68.868 0.006 0.000 0.863 64 T HN 0.222 nan 8.240 nan 0.000 0.410 65 A N 3.910 126.747 122.820 0.028 0.000 1.886 65 A HA -0.227 4.093 4.320 -0.000 0.000 0.240 65 A C 0.827 178.382 177.584 -0.049 0.000 1.875 65 A CA 2.834 54.866 52.037 -0.009 0.000 0.760 65 A CB -2.252 16.731 19.000 -0.028 0.000 0.849 65 A HN 0.675 nan 8.150 nan 0.000 0.505 66 P HA -0.086 nan 4.420 nan 0.000 0.224 66 P C -0.240 176.736 177.300 -0.541 0.000 1.142 66 P CA 1.270 64.142 63.100 -0.381 0.000 0.778 66 P CB -0.197 31.174 31.700 -0.548 0.000 0.764 67 Y N -0.523 119.785 120.300 0.013 0.000 2.605 67 Y HA 0.466 5.016 4.550 -0.000 0.000 0.343 67 Y C 1.347 177.264 175.900 0.028 0.000 1.036 67 Y CA -1.237 56.880 58.100 0.027 0.000 1.065 67 Y CB 1.385 39.870 38.460 0.042 0.000 1.288 67 Y HN -0.302 nan 8.280 nan 0.000 0.481 68 R N 0.816 121.443 120.500 0.212 0.000 2.776 68 R HA 0.311 4.651 4.340 -0.000 0.000 0.391 68 R C -0.969 175.438 176.300 0.178 0.000 1.116 68 R CA -0.293 55.887 56.100 0.133 0.000 1.056 68 R CB 0.211 30.561 30.300 0.083 0.000 1.369 68 R HN 0.749 nan 8.270 nan 0.000 0.590 69 H N 0.572 119.689 119.070 0.078 0.000 2.826 69 H HA 0.294 4.850 4.556 -0.000 0.000 0.255 69 H C -1.734 173.613 175.328 0.031 0.000 1.427 69 H CA -0.345 55.733 56.048 0.050 0.000 1.521 69 H CB 0.850 30.637 29.762 0.043 0.000 1.934 69 H HN 0.404 nan 8.280 nan 0.000 0.644 70 A N 3.255 126.002 122.820 -0.122 0.000 2.289 70 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 70 A C -0.205 177.269 177.584 -0.184 0.000 1.208 70 A CA -0.484 51.496 52.037 -0.094 0.000 0.845 70 A CB 1.018 19.989 19.000 -0.050 0.000 1.125 70 A HN 0.614 nan 8.150 nan 0.000 0.517 71 Q N 2.972 122.704 119.800 -0.113 0.000 2.275 71 Q HA 0.335 4.675 4.340 -0.000 0.000 0.266 71 Q C -1.362 174.625 176.000 -0.022 0.000 1.002 71 Q CA -0.472 55.279 55.803 -0.086 0.000 0.761 71 Q CB 1.641 30.348 28.738 -0.052 0.000 1.255 71 Q HN 0.857 nan 8.270 nan 0.000 0.446 72 I N 4.277 124.837 120.570 -0.017 0.000 2.618 72 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 72 I C 0.726 176.859 176.117 0.025 0.000 1.146 72 I CA 0.110 61.423 61.300 0.021 0.000 1.425 72 I CB 0.984 38.994 38.000 0.016 0.000 1.383 72 I HN 0.576 nan 8.210 nan 0.000 0.562 73 V N 6.275 126.225 119.914 0.059 0.000 2.446 73 V HA 0.018 4.138 4.120 -0.000 0.000 0.244 73 V C 0.539 176.642 176.094 0.014 0.000 1.039 73 V CA 1.410 63.732 62.300 0.036 0.000 1.045 73 V CB -0.829 31.024 31.823 0.050 0.000 0.681 73 V HN 0.951 nan 8.190 nan 0.000 0.459 74 E N -0.304 119.915 120.200 0.031 0.000 2.348 74 E HA 0.235 4.585 4.350 -0.000 0.000 0.270 74 E C -1.446 175.167 176.600 0.020 0.000 1.255 74 E CA -0.062 56.328 56.400 -0.017 0.000 0.915 74 E CB 1.068 30.748 29.700 -0.033 0.000 1.395 74 E HN 0.420 nan 8.360 nan 0.000 0.402 75 C N -0.553 118.724 119.300 -0.037 0.000 3.037 75 C HA 0.895 5.355 4.460 -0.000 0.000 0.335 75 C C -1.733 173.263 174.990 0.010 0.000 1.333 75 C CA -0.150 58.862 59.018 -0.010 0.000 1.211 75 C CB 1.215 29.051 27.740 0.160 0.000 1.377 75 C HN 1.268 nan 8.230 nan 0.000 0.451 76 K N 1.548 122.007 120.400 0.099 0.000 2.548 76 K HA 0.852 5.172 4.320 -0.000 0.000 0.282 76 K C -1.244 175.500 176.600 0.240 0.000 1.006 76 K CA 0.031 56.455 56.287 0.228 0.000 0.892 76 K CB 1.786 34.333 32.500 0.078 0.000 1.499 76 K HN 2.175 nan 8.250 nan 0.000 0.433 77 A N 1.452 124.394 122.820 0.204 0.000 2.330 77 A HA 0.666 4.986 4.320 -0.000 0.000 0.327 77 A C -0.936 176.598 177.584 -0.084 0.000 1.155 77 A CA -0.891 51.135 52.037 -0.018 0.000 0.803 77 A CB 0.325 19.207 19.000 -0.196 0.000 1.208 77 A HN 0.530 nan 8.150 nan 0.000 0.477 78 I N 1.555 122.040 120.570 -0.141 0.000 2.412 78 I HA 0.373 4.542 4.170 -0.000 0.000 0.296 78 I C -0.353 175.646 176.117 -0.197 0.000 0.987 78 I CA -0.044 61.163 61.300 -0.155 0.000 1.180 78 I CB 1.632 39.545 38.000 -0.144 0.000 1.340 78 I HN 0.517 nan 8.210 nan 0.000 0.455 79 L N 5.862 126.957 121.223 -0.214 0.000 2.301 79 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 79 L C -0.576 176.172 176.870 -0.203 0.000 1.022 79 L CA -0.145 54.544 54.840 -0.252 0.000 0.854 79 L CB 0.929 42.812 42.059 -0.293 0.000 1.226 79 L HN 0.626 nan 8.230 nan 0.000 0.429 80 T N 3.788 118.237 114.554 -0.175 0.000 2.929 80 T HA 0.316 4.666 4.350 -0.000 0.000 0.331 80 T C -2.480 172.158 174.700 -0.103 0.000 1.120 80 T CA -1.452 60.572 62.100 -0.125 0.000 0.973 80 T CB 0.778 69.586 68.868 -0.100 0.000 1.036 80 T HN 0.189 nan 8.240 nan 0.000 0.502 81 P HA 0.196 nan 4.420 nan 0.000 0.267 81 P C 0.059 177.334 177.300 -0.041 0.000 1.205 81 P CA -0.068 62.995 63.100 -0.061 0.000 0.765 81 P CB 0.418 32.084 31.700 -0.056 0.000 0.828 82 T N 1.880 116.420 114.554 -0.024 0.000 2.899 82 T HA 0.062 4.412 4.350 -0.000 0.000 0.284 82 T C 1.104 175.798 174.700 -0.011 0.000 1.004 82 T CA -0.197 61.895 62.100 -0.015 0.000 1.043 82 T CB 0.410 69.277 68.868 -0.002 0.000 1.013 82 T HN 0.343 nan 8.240 nan 0.000 0.518 83 D N 0.644 121.038 120.400 -0.010 0.000 2.239 83 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 83 D C 1.922 178.219 176.300 -0.004 0.000 0.993 83 D CA 0.623 54.618 54.000 -0.008 0.000 0.874 83 D CB 0.011 40.807 40.800 -0.007 0.000 0.922 83 D HN 0.195 nan 8.370 nan 0.000 0.464 84 L N 0.471 121.693 121.223 -0.002 0.000 2.027 84 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 84 L C 2.275 179.146 176.870 0.003 0.000 1.074 84 L CA 1.470 56.311 54.840 0.001 0.000 0.745 84 L CB -1.196 40.865 42.059 0.003 0.000 0.898 84 L HN -0.009 nan 8.230 nan 0.000 0.433 85 A N -0.350 122.473 122.820 0.005 0.000 2.032 85 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 85 A C 2.425 180.012 177.584 0.006 0.000 1.165 85 A CA 2.127 54.169 52.037 0.008 0.000 0.645 85 A CB -1.191 17.814 19.000 0.007 0.000 0.807 85 A HN 0.378 nan 8.150 nan 0.000 0.453 86 V N 0.209 120.123 119.914 0.000 0.000 2.231 86 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 86 V C 2.770 178.866 176.094 0.003 0.000 1.058 86 V CA 3.685 65.985 62.300 -0.000 0.000 1.022 86 V CB -1.341 30.480 31.823 -0.003 0.000 0.640 86 V HN 0.709 nan 8.190 nan 0.000 0.445 87 S N -0.344 115.358 115.700 0.003 0.000 2.425 87 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 87 S C 0.925 175.528 174.600 0.005 0.000 1.024 87 S CA 0.840 59.042 58.200 0.003 0.000 0.951 87 S CB -0.317 62.884 63.200 0.002 0.000 0.796 87 S HN 0.742 nan 8.310 nan 0.000 0.498 88 N N 3.170 121.874 118.700 0.006 0.000 2.936 88 N HA 0.401 5.141 4.740 -0.000 0.000 0.243 88 N C -2.811 172.707 175.510 0.013 0.000 1.149 88 N CA -1.732 51.322 53.050 0.007 0.000 0.914 88 N CB 1.251 39.740 38.487 0.004 0.000 1.179 88 N HN 0.343 nan 8.380 nan 0.000 0.502 89 P HA 0.157 nan 4.420 nan 0.000 0.271 89 P C -0.561 176.759 177.300 0.033 0.000 1.244 89 P CA -0.257 62.860 63.100 0.027 0.000 0.793 89 P CB 0.974 32.691 31.700 0.029 0.000 0.984 90 L N -4.126 117.128 121.223 0.051 0.000 2.724 90 L HA 0.490 4.830 4.340 -0.000 0.000 0.258 90 L C -1.198 175.735 176.870 0.104 0.000 0.967 90 L CA -0.807 54.069 54.840 0.061 0.000 0.891 90 L CB 1.444 43.537 42.059 0.058 0.000 1.456 90 L HN 0.080 nan 8.230 nan 0.000 0.416 91 T N 1.687 116.313 114.554 0.120 0.000 2.762 91 T HA 0.525 4.875 4.350 -0.000 0.000 0.303 91 T C -0.003 174.855 174.700 0.264 0.000 0.977 91 T CA -0.382 61.849 62.100 0.217 0.000 0.961 91 T CB 1.067 70.107 68.868 0.287 0.000 0.944 91 T HN 0.403 nan 8.240 nan 0.000 0.481 92 V N 4.802 124.908 119.914 0.320 0.000 2.465 92 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 92 V C -0.522 175.898 176.094 0.542 0.000 1.045 92 V CA -0.853 61.667 62.300 0.368 0.000 0.938 92 V CB 0.394 32.326 31.823 0.182 0.000 0.986 92 V HN 0.642 nan 8.190 nan 0.000 0.467 93 Y N 4.538 124.968 120.300 0.217 0.000 2.488 93 Y HA 0.855 5.405 4.550 -0.000 0.000 0.325 93 Y C 0.012 175.989 175.900 0.128 0.000 1.204 93 Y CA -1.921 56.268 58.100 0.148 0.000 1.229 93 Y CB 1.523 40.103 38.460 0.201 0.000 1.274 93 Y HN 0.492 nan 8.280 nan 0.000 0.493 94 L N 0.657 122.002 121.223 0.204 0.000 2.612 94 L HA 0.837 5.177 4.340 -0.000 0.000 0.256 94 L C -1.701 175.175 176.870 0.010 0.000 0.949 94 L CA -0.575 54.316 54.840 0.085 0.000 0.867 94 L CB 1.950 44.060 42.059 0.084 0.000 1.417 94 L HN 0.736 nan 8.230 nan 0.000 0.414 95 A N 2.516 125.294 122.820 -0.070 0.000 2.599 95 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 95 A C -2.479 175.047 177.584 -0.096 0.000 1.055 95 A CA -0.441 51.572 52.037 -0.039 0.000 0.683 95 A CB 0.863 19.882 19.000 0.031 0.000 1.278 95 A HN 0.670 nan 8.150 nan 0.000 0.412 96 W N 1.752 123.087 121.300 0.057 0.000 2.336 96 W HA 0.544 5.204 4.660 0.000 0.000 0.315 96 W C -0.168 176.386 176.519 0.057 0.000 1.016 96 W CA -0.627 56.753 57.345 0.059 0.000 1.318 96 W CB 2.178 31.667 29.460 0.049 0.000 1.247 96 W HN 0.887 nan 8.180 nan 0.000 0.414 97 V N 2.330 122.455 119.914 0.351 0.000 2.962 97 V HA 0.710 4.830 4.120 -0.000 0.000 0.313 97 V C -2.586 173.629 176.094 0.202 0.000 1.099 97 V CA -3.255 59.179 62.300 0.223 0.000 0.971 97 V CB 1.984 33.901 31.823 0.155 0.000 1.028 97 V HN 0.237 nan 8.190 nan 0.000 0.430 98 P HA 0.221 nan 4.420 nan 0.000 0.275 98 P C 0.534 177.898 177.300 0.107 0.000 1.228 98 P CA 0.152 63.318 63.100 0.110 0.000 0.786 98 P CB 1.560 33.305 31.700 0.076 0.000 0.927 99 A N 3.201 126.083 122.820 0.104 0.000 2.292 99 A HA -0.146 4.174 4.320 -0.000 0.000 0.205 99 A C 1.333 178.961 177.584 0.074 0.000 1.243 99 A CA 1.025 53.118 52.037 0.093 0.000 0.783 99 A CB -1.155 17.899 19.000 0.090 0.000 0.760 99 A HN 0.559 nan 8.150 nan 0.000 0.498 100 N N -1.174 117.567 118.700 0.069 0.000 2.445 100 N HA 0.015 4.755 4.740 -0.000 0.000 0.204 100 N C 0.407 175.950 175.510 0.053 0.000 1.098 100 N CA 0.221 53.305 53.050 0.056 0.000 0.859 100 N CB 0.002 38.519 38.487 0.050 0.000 1.249 100 N HN 0.279 nan 8.380 nan 0.000 0.462 101 S N 3.186 118.923 115.700 0.062 0.000 2.555 101 S HA 0.099 4.569 4.470 -0.000 0.000 0.293 101 S C -2.398 172.234 174.600 0.054 0.000 1.248 101 S CA -0.741 57.495 58.200 0.060 0.000 1.096 101 S CB 0.295 63.539 63.200 0.073 0.000 0.881 101 S HN -0.008 nan 8.310 nan 0.000 0.498 102 P HA 0.287 nan 4.420 nan 0.000 0.249 102 P C -1.266 176.055 177.300 0.035 0.000 1.737 102 P CA 0.042 63.163 63.100 0.036 0.000 1.128 102 P CB 0.090 31.806 31.700 0.028 0.000 1.942 103 A N 1.743 124.588 122.820 0.042 0.000 2.357 103 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 103 A C 0.304 177.911 177.584 0.038 0.000 1.121 103 A CA -0.471 51.590 52.037 0.040 0.000 0.742 103 A CB 0.837 19.869 19.000 0.054 0.000 1.181 103 A HN 0.333 nan 8.150 nan 0.000 0.454 104 T N 0.744 115.311 114.554 0.021 0.000 2.913 104 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 104 T C -1.759 172.949 174.700 0.014 0.000 1.008 104 T CA -1.599 60.509 62.100 0.013 0.000 1.067 104 T CB 1.060 69.921 68.868 -0.012 0.000 0.996 104 T HN 0.206 nan 8.240 nan 0.000 0.513 105 P HA -0.235 nan 4.420 nan 0.000 0.218 105 P C 1.871 179.179 177.300 0.014 0.000 1.152 105 P CA 2.202 65.344 63.100 0.069 0.000 0.857 105 P CB -0.271 31.502 31.700 0.121 0.000 0.787 106 T N -2.935 111.531 114.554 -0.147 0.000 2.708 106 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 106 T C 1.740 176.410 174.700 -0.050 0.000 1.037 106 T CA 1.147 63.093 62.100 -0.257 0.000 1.146 106 T CB -1.259 67.410 68.868 -0.331 0.000 0.865 106 T HN 0.216 nan 8.240 nan 0.000 0.435 107 Q N 0.900 120.684 119.800 -0.027 0.000 2.541 107 Q HA 0.198 4.538 4.340 -0.000 0.000 0.215 107 Q C 2.663 178.676 176.000 0.021 0.000 0.977 107 Q CA 0.744 56.548 55.803 0.001 0.000 0.934 107 Q CB -1.040 27.700 28.738 0.002 0.000 0.988 107 Q HN 0.824 nan 8.270 nan 0.000 0.521 108 I N 0.221 120.822 120.570 0.051 0.000 2.091 108 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 108 I C 2.196 178.306 176.117 -0.011 0.000 1.046 108 I CA 1.986 63.316 61.300 0.051 0.000 1.306 108 I CB -1.469 36.604 38.000 0.121 0.000 1.018 108 I HN 0.314 nan 8.210 nan 0.000 0.404 109 L N -0.760 120.427 121.223 -0.061 0.000 2.129 109 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 109 L C 2.902 179.730 176.870 -0.071 0.000 1.087 109 L CA 1.724 56.482 54.840 -0.137 0.000 0.757 109 L CB -0.754 41.178 42.059 -0.213 0.000 0.896 109 L HN 0.493 nan 8.230 nan 0.000 0.434 110 R N -0.421 120.062 120.500 -0.028 0.000 2.153 110 R HA 0.072 4.412 4.340 -0.000 0.000 0.218 110 R C 0.648 176.964 176.300 0.027 0.000 1.072 110 R CA 0.298 56.397 56.100 -0.002 0.000 0.990 110 R CB -0.046 30.256 30.300 0.003 0.000 0.889 110 R HN 0.151 nan 8.270 nan 0.000 0.452 111 V N 1.459 121.393 119.914 0.032 0.000 2.583 111 V HA -0.003 4.117 4.120 -0.000 0.000 0.287 111 V C -0.562 175.585 176.094 0.088 0.000 1.051 111 V CA -0.683 61.660 62.300 0.071 0.000 1.010 111 V CB 0.573 32.438 31.823 0.070 0.000 0.988 111 V HN 0.210 nan 8.190 nan 0.000 0.478 112 Y N 6.774 127.078 120.300 0.007 0.000 2.829 112 Y HA 0.365 4.915 4.550 -0.000 0.000 0.383 112 Y C 1.088 176.999 175.900 0.018 0.000 1.382 112 Y CA 1.163 59.267 58.100 0.006 0.000 1.858 112 Y CB -0.199 38.267 38.460 0.010 0.000 1.331 112 Y HN 0.889 nan 8.280 nan 0.000 0.475 113 G N 2.501 111.138 108.800 -0.272 0.000 3.259 113 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 113 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 113 G C 0.647 175.459 174.900 -0.147 0.000 0.993 113 G CA -0.375 44.586 45.100 -0.231 0.000 0.836 113 G HN 1.083 nan 8.290 nan 0.000 0.514 114 G N 1.672 110.401 108.800 -0.118 0.000 2.578 114 G HA2 0.254 4.214 3.960 -0.000 0.000 0.287 114 G HA3 0.254 4.214 3.960 -0.000 0.000 0.287 114 G C 0.148 174.931 174.900 -0.195 0.000 0.568 114 G CA 0.472 45.495 45.100 -0.127 0.000 1.150 114 G HN 0.316 nan 8.290 nan 0.000 0.251 115 Q N 1.036 120.734 119.800 -0.170 0.000 2.314 115 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 115 Q C 0.303 176.036 176.000 -0.445 0.000 0.975 115 Q CA -0.062 55.557 55.803 -0.307 0.000 0.933 115 Q CB 1.630 30.314 28.738 -0.090 0.000 1.195 115 Q HN 0.509 nan 8.270 nan 0.000 0.426 116 S N 3.533 118.821 115.700 -0.687 0.000 2.457 116 S HA 0.729 5.199 4.470 -0.000 0.000 0.289 116 S C -1.114 173.006 174.600 -0.799 0.000 1.163 116 S CA -0.288 57.579 58.200 -0.555 0.000 1.078 116 S CB 0.186 63.135 63.200 -0.419 0.000 0.987 116 S HN 0.331 nan 8.310 nan 0.000 0.482 117 F N 2.382 122.361 119.950 0.048 0.000 2.619 117 F HA 0.552 5.079 4.527 -0.000 0.000 0.308 117 F C -0.307 175.534 175.800 0.069 0.000 1.097 117 F CA -0.945 57.078 58.000 0.038 0.000 0.953 117 F CB 1.949 40.955 39.000 0.010 0.000 1.287 117 F HN 0.408 nan 8.300 nan 0.000 0.446 118 V N 4.755 124.841 119.914 0.287 0.000 2.531 118 V HA 0.724 4.844 4.120 -0.000 0.000 0.301 118 V C -1.632 174.529 176.094 0.113 0.000 1.034 118 V CA -0.496 61.905 62.300 0.168 0.000 0.865 118 V CB 1.675 33.572 31.823 0.123 0.000 0.995 118 V HN 0.644 nan 8.190 nan 0.000 0.424 119 L N 6.833 128.102 121.223 0.078 0.000 2.325 119 L HA 0.882 5.222 4.340 -0.000 0.000 0.278 119 L C 1.047 177.933 176.870 0.027 0.000 1.023 119 L CA 0.094 54.953 54.840 0.032 0.000 0.811 119 L CB 1.351 43.416 42.059 0.010 0.000 1.249 119 L HN 1.145 nan 8.230 nan 0.000 0.431 120 G N 1.443 110.249 108.800 0.011 0.000 2.740 120 G HA2 0.046 4.006 3.960 -0.000 0.000 0.250 120 G HA3 0.046 4.006 3.960 -0.000 0.000 0.250 120 G C 0.700 175.610 174.900 0.017 0.000 1.358 120 G CA -0.062 45.043 45.100 0.010 0.000 0.897 120 G HN 1.404 nan 8.290 nan 0.000 0.567 121 G N -0.686 108.123 108.800 0.013 0.000 5.431 121 G HA2 0.112 4.072 3.960 -0.000 0.000 0.322 121 G HA3 0.112 4.072 3.960 -0.000 0.000 0.322 121 G C 1.462 176.371 174.900 0.015 0.000 1.370 121 G CA 2.597 47.706 45.100 0.015 0.000 0.963 121 G HN 2.729 nan 8.290 nan 0.000 0.797 122 A N 1.429 124.261 122.820 0.020 0.000 2.313 122 A HA 0.594 4.914 4.320 -0.000 0.000 0.261 122 A C 0.870 178.463 177.584 0.014 0.000 1.090 122 A CA 0.036 52.084 52.037 0.019 0.000 0.807 122 A CB 0.099 19.114 19.000 0.026 0.000 1.055 122 A HN 0.953 nan 8.150 nan 0.000 0.492 123 I N 0.864 121.441 120.570 0.012 0.000 2.775 123 I HA -0.022 4.148 4.170 -0.000 0.000 0.290 123 I C 1.324 177.445 176.117 0.007 0.000 1.203 123 I CA 1.288 62.593 61.300 0.008 0.000 1.433 123 I CB -0.467 37.538 38.000 0.007 0.000 1.354 123 I HN 0.878 nan 8.210 nan 0.000 0.579 124 S N 2.863 118.563 115.700 0.001 0.000 3.017 124 S HA -0.286 4.184 4.470 -0.000 0.000 0.283 124 S C 1.441 176.036 174.600 -0.008 0.000 1.304 124 S CA 1.174 59.371 58.200 -0.005 0.000 1.224 124 S CB -1.333 61.864 63.200 -0.004 0.000 1.480 124 S HN 0.936 nan 8.310 nan 0.000 0.698 125 A N 0.255 123.076 122.820 0.000 0.000 2.248 125 A HA 0.412 4.732 4.320 -0.000 0.000 0.210 125 A C 2.175 179.750 177.584 -0.016 0.000 1.174 125 A CA 1.605 53.643 52.037 0.001 0.000 0.750 125 A CB -0.781 18.231 19.000 0.020 0.000 0.780 125 A HN 1.097 nan 8.150 nan 0.000 0.478 126 A N -0.112 122.697 122.820 -0.019 0.000 1.898 126 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 126 A C 1.408 178.966 177.584 -0.044 0.000 1.181 126 A CA 1.325 53.347 52.037 -0.026 0.000 0.620 126 A CB -0.258 18.729 19.000 -0.021 0.000 0.819 126 A HN 0.400 nan 8.150 nan 0.000 0.442 127 K N 1.242 121.612 120.400 -0.050 0.000 2.440 127 K HA 0.158 4.478 4.320 -0.000 0.000 0.270 127 K C 0.164 176.701 176.600 -0.105 0.000 0.980 127 K CA 0.850 57.095 56.287 -0.069 0.000 0.953 127 K CB 0.244 32.706 32.500 -0.064 0.000 0.925 127 K HN 0.422 nan 8.250 nan 0.000 0.497 128 T N 1.143 115.630 114.554 -0.112 0.000 2.845 128 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 128 T C 0.033 174.624 174.700 -0.182 0.000 0.980 128 T CA -0.832 61.181 62.100 -0.145 0.000 1.071 128 T CB 0.563 69.361 68.868 -0.116 0.000 0.941 128 T HN 0.245 nan 8.240 nan 0.000 0.487 129 I N 1.959 122.375 120.570 -0.256 0.000 2.460 129 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 129 I C 0.371 176.358 176.117 -0.217 0.000 0.989 129 I CA -0.523 60.597 61.300 -0.300 0.000 1.173 129 I CB 1.793 39.442 38.000 -0.585 0.000 1.338 129 I HN 0.716 nan 8.210 nan 0.000 0.456 130 E N 4.395 124.506 120.200 -0.148 0.000 2.155 130 E HA 0.508 4.858 4.350 -0.000 0.000 0.264 130 E C -1.442 175.139 176.600 -0.032 0.000 0.886 130 E CA -0.509 55.840 56.400 -0.085 0.000 0.752 130 E CB 1.977 31.639 29.700 -0.064 0.000 1.133 130 E HN 0.260 nan 8.360 nan 0.000 0.414 131 V N 6.468 126.393 119.914 0.019 0.000 2.334 131 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 131 V C -2.070 174.184 176.094 0.266 0.000 1.016 131 V CA -1.815 60.559 62.300 0.124 0.000 0.832 131 V CB 1.359 33.261 31.823 0.131 0.000 0.999 131 V HN 0.563 nan 8.190 nan 0.000 0.439 132 P HA 0.204 nan 4.420 nan 0.000 0.278 132 P C -0.604 176.740 177.300 0.072 0.000 1.238 132 P CA -0.349 62.837 63.100 0.142 0.000 0.794 132 P CB 1.820 33.548 31.700 0.048 0.000 0.955 133 L N 3.762 124.828 121.223 -0.262 0.000 2.353 133 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 133 L C 0.457 177.096 176.870 -0.385 0.000 1.085 133 L CA -0.554 53.795 54.840 -0.819 0.000 0.938 133 L CB -0.344 40.788 42.059 -1.544 0.000 1.312 133 L HN 0.250 nan 8.230 nan 0.000 0.429 134 N N 5.177 123.752 118.700 -0.208 0.000 2.814 134 N HA -0.035 4.705 4.740 -0.000 0.000 0.304 134 N C 1.337 176.771 175.510 -0.126 0.000 1.211 134 N CA -0.040 52.938 53.050 -0.120 0.000 1.158 134 N CB 0.336 38.791 38.487 -0.053 0.000 1.458 134 N HN 0.612 nan 8.380 nan 0.000 0.519 135 L N 0.219 121.345 121.223 -0.161 0.000 2.592 135 L HA -0.349 3.991 4.340 -0.000 0.000 0.223 135 L C 0.174 176.984 176.870 -0.100 0.000 1.166 135 L CA 1.982 56.740 54.840 -0.136 0.000 0.817 135 L CB -1.946 40.057 42.059 -0.095 0.000 0.996 135 L HN 0.428 nan 8.230 nan 0.000 0.423 136 D N -0.504 119.855 120.400 -0.068 0.000 2.455 136 D HA 0.238 4.878 4.640 -0.000 0.000 0.265 136 D C 1.180 177.461 176.300 -0.031 0.000 1.284 136 D CA 1.137 55.111 54.000 -0.043 0.000 0.944 136 D CB 0.524 41.308 40.800 -0.026 0.000 1.121 136 D HN 0.435 nan 8.370 nan 0.000 0.525 137 S N 0.381 116.065 115.700 -0.028 0.000 3.070 137 S HA -0.103 4.367 4.470 -0.000 0.000 0.092 137 S C 0.052 174.646 174.600 -0.010 0.000 0.661 137 S CA 0.366 58.565 58.200 -0.003 0.000 1.475 137 S CB -0.965 62.245 63.200 0.017 0.000 0.895 137 S HN 0.364 nan 8.310 nan 0.000 0.321 138 V N 1.299 121.192 119.914 -0.036 0.000 3.352 138 V HA 0.818 4.938 4.120 -0.000 0.000 0.299 138 V C -0.493 175.557 176.094 -0.072 0.000 1.228 138 V CA -0.864 61.413 62.300 -0.038 0.000 1.017 138 V CB 0.780 32.580 31.823 -0.037 0.000 1.237 138 V HN 0.321 nan 8.190 nan 0.000 0.472 139 N N 0.710 119.359 118.700 -0.085 0.000 2.419 139 N HA 0.439 5.179 4.740 -0.000 0.000 0.264 139 N C 0.665 176.108 175.510 -0.112 0.000 1.031 139 N CA -0.228 52.732 53.050 -0.150 0.000 0.951 139 N CB 1.099 39.442 38.487 -0.240 0.000 1.101 139 N HN 0.661 nan 8.380 nan 0.000 0.488 140 R N 1.598 122.031 120.500 -0.111 0.000 2.249 140 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 140 R C 0.182 176.442 176.300 -0.068 0.000 1.121 140 R CA 0.891 56.944 56.100 -0.078 0.000 0.997 140 R CB 0.118 30.380 30.300 -0.064 0.000 0.867 140 R HN 0.513 nan 8.270 nan 0.000 0.465 141 M N 0.061 119.606 119.600 -0.092 0.000 2.288 141 M HA 0.067 4.547 4.480 -0.000 0.000 0.334 141 M C 0.725 177.045 176.300 0.034 0.000 1.150 141 M CA 0.224 55.498 55.300 -0.045 0.000 1.118 141 M CB 1.716 34.306 32.600 -0.017 0.000 1.501 141 M HN 0.107 nan 8.290 nan 0.000 0.462 142 L N 1.090 122.325 121.223 0.021 0.000 2.953 142 L HA 0.324 4.664 4.340 -0.000 0.000 0.258 142 L C -0.209 176.662 176.870 0.001 0.000 1.100 142 L CA 0.354 55.208 54.840 0.023 0.000 0.971 142 L CB 0.562 42.604 42.059 -0.029 0.000 1.474 142 L HN 0.685 nan 8.230 nan 0.000 0.540 143 K N 0.298 120.670 120.400 -0.046 0.000 2.570 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.256 143 K C -2.041 174.504 176.600 -0.091 0.000 0.939 143 K CA -0.240 56.005 56.287 -0.070 0.000 0.833 143 K CB 1.327 33.801 32.500 -0.045 0.000 1.318 143 K HN 0.165 nan 8.250 nan 0.000 0.433 144 D N 1.248 121.586 120.400 -0.103 0.000 3.734 144 D HA 0.047 4.687 4.640 -0.000 0.000 0.350 144 D C 0.190 176.443 176.300 -0.079 0.000 1.511 144 D CA -0.336 53.633 54.000 -0.052 0.000 0.956 144 D CB -0.072 40.722 40.800 -0.009 0.000 1.470 144 D HN 0.310 nan 8.370 nan 0.000 0.598 145 S N -0.770 114.901 115.700 -0.048 0.000 2.374 145 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 145 S C 1.198 175.730 174.600 -0.113 0.000 1.037 145 S CA 1.101 59.268 58.200 -0.054 0.000 1.024 145 S CB -0.250 62.939 63.200 -0.019 0.000 0.861 145 S HN 0.385 nan 8.310 nan 0.000 0.456 146 V N 1.571 121.356 119.914 -0.215 0.000 2.994 146 V HA 0.435 4.555 4.120 -0.000 0.000 0.318 146 V C 0.001 175.812 176.094 -0.471 0.000 1.085 146 V CA -0.997 61.127 62.300 -0.293 0.000 0.998 146 V CB 1.880 33.520 31.823 -0.304 0.000 1.063 146 V HN 0.310 nan 8.190 nan 0.000 0.447 147 T N 0.373 114.718 114.554 -0.348 0.000 2.829 147 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 147 T C -0.824 173.698 174.700 -0.296 0.000 0.990 147 T CA -0.380 61.540 62.100 -0.301 0.000 1.028 147 T CB 0.831 69.622 68.868 -0.128 0.000 0.951 147 T HN 0.348 nan 8.240 nan 0.000 0.460 148 Y N 0.729 121.025 120.300 -0.007 0.000 2.496 148 Y HA 0.471 5.021 4.550 -0.000 0.000 0.325 148 Y C 2.161 178.064 175.900 0.004 0.000 1.271 148 Y CA -0.979 57.120 58.100 -0.003 0.000 1.368 148 Y CB 0.750 39.205 38.460 -0.008 0.000 1.415 148 Y HN 0.833 nan 8.280 nan 0.000 0.527 149 T N -4.097 110.579 114.554 0.202 0.000 3.056 149 T HA 0.066 4.416 4.350 -0.000 0.000 0.241 149 T C 0.325 175.084 174.700 0.097 0.000 1.006 149 T CA 0.433 62.601 62.100 0.113 0.000 1.115 149 T CB -0.387 68.532 68.868 0.085 0.000 0.939 149 T HN 0.401 nan 8.240 nan 0.000 0.462 150 D N 3.734 124.183 120.400 0.082 0.000 2.977 150 D HA 0.173 4.813 4.640 -0.000 0.000 0.241 150 D C 0.506 176.837 176.300 0.050 0.000 1.206 150 D CA 0.142 54.170 54.000 0.047 0.000 0.902 150 D CB -0.431 40.369 40.800 0.001 0.000 1.131 150 D HN 0.639 nan 8.370 nan 0.000 0.447 151 T N -1.694 112.910 114.554 0.084 0.000 2.882 151 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 151 T C -2.375 172.382 174.700 0.096 0.000 1.014 151 T CA -1.846 60.304 62.100 0.084 0.000 1.049 151 T CB 1.610 70.536 68.868 0.097 0.000 1.001 151 T HN -0.098 nan 8.240 nan 0.000 0.525 152 P HA 0.434 nan 4.420 nan 0.000 0.278 152 P C -1.050 176.436 177.300 0.309 0.000 1.238 152 P CA -0.464 62.742 63.100 0.176 0.000 0.794 152 P CB 0.562 32.288 31.700 0.044 0.000 0.955 153 K N 3.870 124.503 120.400 0.388 0.000 2.579 153 K HA 0.352 4.672 4.320 -0.000 0.000 0.250 153 K C -0.872 175.912 176.600 0.306 0.000 0.952 153 K CA -0.812 55.662 56.287 0.311 0.000 0.857 153 K CB 1.089 33.704 32.500 0.192 0.000 1.123 153 K HN 0.564 nan 8.250 nan 0.000 0.433 154 L N 4.788 126.087 121.223 0.127 0.000 2.290 154 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 154 L C -0.313 176.465 176.870 -0.152 0.000 1.078 154 L CA -0.827 53.767 54.840 -0.410 0.000 0.815 154 L CB 0.347 41.939 42.059 -0.778 0.000 1.162 154 L HN 0.829 nan 8.230 nan 0.000 0.435 155 L N 3.326 124.467 121.223 -0.138 0.000 2.422 155 L HA 1.013 5.353 4.340 -0.000 0.000 0.264 155 L C -0.926 175.958 176.870 0.023 0.000 0.984 155 L CA -0.665 54.173 54.840 -0.003 0.000 0.819 155 L CB 1.771 43.861 42.059 0.051 0.000 1.330 155 L HN 0.627 nan 8.230 nan 0.000 0.410 156 A N 1.675 124.574 122.820 0.132 0.000 2.593 156 A HA 0.900 5.220 4.320 -0.000 0.000 0.290 156 A C -2.094 175.723 177.584 0.387 0.000 1.126 156 A CA -0.555 51.627 52.037 0.241 0.000 0.695 156 A CB 1.971 21.084 19.000 0.189 0.000 1.290 156 A HN 0.922 nan 8.150 nan 0.000 0.414 157 Y N 0.002 120.461 120.300 0.264 0.000 2.641 157 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 157 Y C -0.858 174.961 175.900 -0.134 0.000 1.174 157 Y CA 0.219 58.328 58.100 0.015 0.000 1.057 157 Y CB 1.854 40.264 38.460 -0.083 0.000 1.322 157 Y HN 1.594 nan 8.280 nan 0.000 0.457 158 S N 2.678 117.489 115.700 -1.482 0.000 2.560 158 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 158 S C -1.595 172.088 174.600 -1.527 0.000 1.141 158 S CA -1.355 56.162 58.200 -1.137 0.000 0.902 158 S CB 1.686 64.571 63.200 -0.525 0.000 1.104 158 S HN 0.867 nan 8.310 nan 0.000 0.454 159 R N 1.676 121.655 120.500 -0.868 0.000 2.574 159 R HA 0.836 5.176 4.340 -0.000 0.000 0.266 159 R C 0.468 176.571 176.300 -0.328 0.000 1.157 159 R CA -0.316 55.514 56.100 -0.449 0.000 1.187 159 R CB -0.384 29.876 30.300 -0.067 0.000 1.179 159 R HN 0.985 nan 8.270 nan 0.000 0.600 160 A N 1.161 123.865 122.820 -0.194 0.000 2.477 160 A HA 0.367 4.687 4.320 -0.000 0.000 0.246 160 A C -1.940 175.581 177.584 -0.104 0.000 1.078 160 A CA -1.113 50.835 52.037 -0.148 0.000 0.770 160 A CB -0.642 18.300 19.000 -0.097 0.000 1.011 160 A HN 0.572 nan 8.150 nan 0.000 0.494 161 P HA 0.245 nan 4.420 nan 0.000 0.276 161 P C 1.249 178.526 177.300 -0.038 0.000 1.252 161 P CA 0.051 63.117 63.100 -0.056 0.000 0.802 161 P CB 0.495 32.165 31.700 -0.049 0.000 1.035 162 T N -2.925 111.614 114.554 -0.024 0.000 2.720 162 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 162 T C 0.732 175.421 174.700 -0.019 0.000 1.037 162 T CA 1.095 63.185 62.100 -0.017 0.000 1.144 162 T CB -0.660 68.203 68.868 -0.009 0.000 0.864 162 T HN 0.508 nan 8.240 nan 0.000 0.444 163 N N 2.220 120.909 118.700 -0.019 0.000 2.564 163 N HA 0.251 4.991 4.740 -0.000 0.000 0.248 163 N C -3.262 172.233 175.510 -0.025 0.000 0.986 163 N CA -1.926 51.112 53.050 -0.019 0.000 0.921 163 N CB 1.698 40.178 38.487 -0.013 0.000 1.136 163 N HN 0.034 nan 8.380 nan 0.000 0.509 164 P HA 0.004 nan 4.420 nan 0.000 0.259 164 P C -0.188 177.095 177.300 -0.028 0.000 1.635 164 P CA 0.137 63.213 63.100 -0.040 0.000 1.199 164 P CB 0.052 31.726 31.700 -0.043 0.000 1.850 165 S N 2.524 118.210 115.700 -0.023 0.000 2.561 165 S HA -0.085 4.384 4.470 -0.000 0.000 0.294 165 S C 1.450 176.043 174.600 -0.013 0.000 1.294 165 S CA 0.070 58.261 58.200 -0.014 0.000 1.055 165 S CB 0.391 63.586 63.200 -0.008 0.000 0.819 165 S HN 0.193 nan 8.310 nan 0.000 0.503 166 K N 3.098 123.492 120.400 -0.009 0.000 2.117 166 K HA -0.177 4.143 4.320 -0.000 0.000 0.215 166 K C 0.919 177.516 176.600 -0.005 0.000 1.053 166 K CA 2.262 58.545 56.287 -0.007 0.000 0.935 166 K CB -0.636 31.862 32.500 -0.004 0.000 0.719 166 K HN 0.770 nan 8.250 nan 0.000 0.460 167 I N -3.969 116.600 120.570 -0.002 0.000 3.108 167 I HA 0.432 4.602 4.170 -0.000 0.000 0.312 167 I C -2.649 173.472 176.117 0.006 0.000 1.095 167 I CA -3.278 58.024 61.300 0.003 0.000 1.000 167 I CB 2.147 40.150 38.000 0.005 0.000 1.229 167 I HN -0.250 nan 8.210 nan 0.000 0.454 168 P HA 0.005 nan 4.420 nan 0.000 0.265 168 P C 0.535 177.853 177.300 0.031 0.000 1.193 168 P CA 0.162 63.283 63.100 0.034 0.000 0.765 168 P CB 0.676 32.409 31.700 0.056 0.000 0.823 169 T N 0.143 114.720 114.554 0.039 0.000 3.088 169 T HA 0.342 4.692 4.350 -0.000 0.000 0.259 169 T C 0.824 175.544 174.700 0.034 0.000 1.122 169 T CA 0.525 62.643 62.100 0.030 0.000 1.095 169 T CB 0.059 68.944 68.868 0.029 0.000 0.930 169 T HN 0.606 nan 8.240 nan 0.000 0.508 170 A N 0.276 123.131 122.820 0.058 0.000 2.583 170 A HA 0.881 5.201 4.320 -0.000 0.000 0.299 170 A C -0.724 176.865 177.584 0.008 0.000 1.258 170 A CA -0.478 51.570 52.037 0.018 0.000 0.682 170 A CB 1.371 20.376 19.000 0.008 0.000 1.332 170 A HN 0.515 nan 8.150 nan 0.000 0.485 171 S N -1.249 114.400 115.700 -0.085 0.000 2.565 171 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 171 S C -1.973 172.507 174.600 -0.199 0.000 1.144 171 S CA -0.458 57.690 58.200 -0.087 0.000 0.849 171 S CB 0.714 63.882 63.200 -0.054 0.000 1.103 171 S HN 0.884 nan 8.310 nan 0.000 0.455 172 I N 2.270 122.734 120.570 -0.178 0.000 2.686 172 I HA 0.720 4.890 4.170 -0.000 0.000 0.295 172 I C -0.039 175.983 176.117 -0.158 0.000 1.114 172 I CA -0.404 60.763 61.300 -0.222 0.000 1.038 172 I CB 1.940 39.752 38.000 -0.312 0.000 1.238 172 I HN 0.889 nan 8.210 nan 0.000 0.420 173 Q N 5.163 124.846 119.800 -0.196 0.000 2.495 173 Q HA 0.847 5.186 4.340 -0.000 0.000 0.287 173 Q C -1.506 174.297 176.000 -0.328 0.000 1.078 173 Q CA -0.607 55.042 55.803 -0.258 0.000 0.793 173 Q CB 2.879 31.494 28.738 -0.205 0.000 1.459 173 Q HN 0.629 nan 8.270 nan 0.000 0.422 174 I N 1.280 121.507 120.570 -0.571 0.000 2.418 174 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 174 I C -0.274 175.575 176.117 -0.447 0.000 1.008 174 I CA -0.902 60.153 61.300 -0.409 0.000 1.104 174 I CB 2.163 39.955 38.000 -0.347 0.000 1.264 174 I HN 0.543 nan 8.210 nan 0.000 0.438 175 S N 3.873 119.333 115.700 -0.400 0.000 2.526 175 S HA 0.963 5.433 4.470 -0.000 0.000 0.293 175 S C -0.415 173.731 174.600 -0.756 0.000 1.092 175 S CA -0.248 57.529 58.200 -0.705 0.000 0.980 175 S CB 1.803 64.770 63.200 -0.389 0.000 1.048 175 S HN 0.935 nan 8.310 nan 0.000 0.483 176 G N 3.096 111.152 108.800 -1.240 0.000 2.427 176 G HA2 0.500 4.460 3.960 -0.000 0.000 0.306 176 G HA3 0.500 4.460 3.960 -0.000 0.000 0.306 176 G C -1.947 172.836 174.900 -0.194 0.000 1.280 176 G CA -0.772 44.035 45.100 -0.487 0.000 0.837 176 G HN 0.732 nan 8.290 nan 0.000 0.482 177 R N -1.207 119.409 120.500 0.192 0.000 2.867 177 R HA 0.774 5.114 4.340 -0.000 0.000 0.268 177 R C -1.118 175.344 176.300 0.270 0.000 1.014 177 R CA -0.846 55.406 56.100 0.254 0.000 0.946 177 R CB 2.373 32.732 30.300 0.099 0.000 1.208 177 R HN 0.418 nan 8.270 nan 0.000 0.477 178 I N 0.920 121.597 120.570 0.179 0.000 2.619 178 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 178 I C -0.500 175.632 176.117 0.025 0.000 1.100 178 I CA -0.821 60.528 61.300 0.081 0.000 1.043 178 I CB 2.523 40.538 38.000 0.025 0.000 1.239 178 I HN 0.359 nan 8.210 nan 0.000 0.420 179 R N 6.415 126.925 120.500 0.015 0.000 2.196 179 R HA 0.573 4.913 4.340 -0.000 0.000 0.340 179 R C -1.531 174.760 176.300 -0.014 0.000 1.043 179 R CA -0.382 55.719 56.100 0.002 0.000 0.883 179 R CB 0.456 30.780 30.300 0.040 0.000 1.078 179 R HN 0.552 nan 8.270 nan 0.000 0.462 180 L N 3.969 125.109 121.223 -0.139 0.000 2.309 180 L HA 0.518 4.858 4.340 -0.000 0.000 0.282 180 L C -0.266 176.426 176.870 -0.296 0.000 1.036 180 L CA -0.355 54.313 54.840 -0.286 0.000 0.806 180 L CB 1.900 43.546 42.059 -0.690 0.000 1.220 180 L HN 0.801 nan 8.230 nan 0.000 0.429 181 S N 0.234 115.883 115.700 -0.085 0.000 2.752 181 S HA 0.776 5.246 4.470 -0.000 0.000 0.284 181 S C -0.386 174.298 174.600 0.139 0.000 1.189 181 S CA -0.558 57.629 58.200 -0.021 0.000 0.835 181 S CB 1.483 64.619 63.200 -0.107 0.000 1.192 181 S HN 0.730 nan 8.310 nan 0.000 0.506 182 K N 0.237 120.691 120.400 0.091 0.000 4.868 182 K HA -0.071 4.249 4.320 -0.000 0.000 0.314 182 K C -2.239 174.480 176.600 0.198 0.000 0.932 182 K CA 0.965 57.321 56.287 0.116 0.000 0.998 182 K CB -2.977 29.593 32.500 0.116 0.000 1.704 182 K HN 0.672 nan 8.250 nan 0.000 0.426 183 P HA 0.194 nan 4.420 nan 0.000 0.265 183 P C -0.008 177.319 177.300 0.044 0.000 1.187 183 P CA -0.405 62.794 63.100 0.166 0.000 0.766 183 P CB 0.615 32.382 31.700 0.111 0.000 0.820 184 M N 4.044 123.617 119.600 -0.044 0.000 2.184 184 M HA 0.164 4.644 4.480 -0.000 0.000 0.351 184 M C -0.246 176.027 176.300 -0.044 0.000 1.395 184 M CA -0.483 54.794 55.300 -0.039 0.000 1.117 184 M CB -0.774 31.783 32.600 -0.071 0.000 1.708 184 M HN 0.242 nan 8.290 nan 0.000 0.468 185 L N 7.482 128.693 121.223 -0.020 0.000 2.513 185 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 185 L C -0.214 176.637 176.870 -0.031 0.000 1.187 185 L CA 0.298 55.126 54.840 -0.020 0.000 0.895 185 L CB -0.227 41.826 42.059 -0.010 0.000 1.147 185 L HN 0.780 nan 8.230 nan 0.000 0.483 186 I N 1.072 121.621 120.570 -0.036 0.000 3.354 186 I HA 0.808 4.978 4.170 -0.000 0.000 0.316 186 I C -0.633 175.465 176.117 -0.032 0.000 1.182 186 I CA -1.194 60.082 61.300 -0.039 0.000 0.942 186 I CB 1.864 39.828 38.000 -0.059 0.000 1.299 186 I HN 0.460 nan 8.210 nan 0.000 0.473 187 A N 1.342 124.143 122.820 -0.031 0.000 2.269 187 A HA 0.672 4.992 4.320 -0.000 0.000 0.319 187 A C -0.581 176.986 177.584 -0.028 0.000 1.110 187 A CA -0.692 51.329 52.037 -0.025 0.000 0.847 187 A CB 0.523 19.509 19.000 -0.022 0.000 1.161 187 A HN 0.817 nan 8.150 nan 0.000 0.497 188 N N 0.000 118.686 118.700 -0.023 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 188 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667