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 2qp1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 I N -0.125 120.452 120.570 0.011 0.000 2.822 2 I HA 1.027 5.197 4.170 -0.000 0.000 0.312 2 I C -0.001 176.039 176.117 -0.129 0.000 1.011 2 I CA 0.024 61.299 61.300 -0.042 0.000 1.105 2 I CB 1.783 39.695 38.000 -0.147 0.000 1.291 2 I HN 0.795 nan 8.210 nan 0.000 0.474 3 G N 2.704 111.298 108.800 -0.342 0.000 3.016 3 G HA2 0.717 4.677 3.960 -0.000 0.000 0.270 3 G HA3 0.717 4.677 3.960 -0.000 0.000 0.270 3 G C -0.920 173.537 174.900 -0.738 0.000 1.352 3 G CA -0.805 44.233 45.100 -0.104 0.000 1.060 3 G HN 0.517 nan 8.290 nan 0.000 0.538 4 L N -1.099 120.010 121.223 -0.190 0.000 2.235 4 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 4 L C -0.072 176.849 176.870 0.086 0.000 1.025 4 L CA -1.147 53.589 54.840 -0.174 0.000 0.836 4 L CB 1.029 42.947 42.059 -0.234 0.000 1.395 4 L HN 0.231 nan 8.230 nan 0.000 0.443 5 V N -0.288 119.630 119.914 0.008 0.000 2.513 5 V HA 0.891 5.011 4.120 -0.000 0.000 0.299 5 V C 0.414 176.421 176.094 -0.144 0.000 1.035 5 V CA -0.337 61.861 62.300 -0.170 0.000 0.889 5 V CB 1.436 32.953 31.823 -0.510 0.000 0.988 5 V HN 0.955 nan 8.190 nan 0.000 0.440 6 G N 2.723 111.433 108.800 -0.149 0.000 3.105 6 G HA2 0.674 4.634 3.960 -0.000 0.000 0.277 6 G HA3 0.674 4.634 3.960 -0.000 0.000 0.277 6 G C -1.391 173.456 174.900 -0.089 0.000 1.375 6 G CA -0.750 44.299 45.100 -0.084 0.000 0.962 6 G HN 0.612 nan 8.290 nan 0.000 0.541 7 K N 0.628 121.002 120.400 -0.043 0.000 2.502 7 K HA 0.369 4.689 4.320 -0.000 0.000 0.254 7 K C -0.183 176.405 176.600 -0.019 0.000 0.947 7 K CA -0.651 55.619 56.287 -0.027 0.000 0.834 7 K CB 1.464 33.961 32.500 -0.004 0.000 1.112 7 K HN 0.472 nan 8.250 nan 0.000 0.427 8 K N 2.476 122.864 120.400 -0.021 0.000 2.380 8 K HA 0.087 4.407 4.320 -0.000 0.000 0.267 8 K C -0.258 176.336 176.600 -0.010 0.000 0.990 8 K CA 0.178 56.455 56.287 -0.016 0.000 0.946 8 K CB 0.790 33.279 32.500 -0.018 0.000 0.937 8 K HN 0.358 nan 8.250 nan 0.000 0.491 9 V N 2.670 122.577 119.914 -0.010 0.000 5.978 9 V HA 0.122 4.242 4.120 -0.000 0.000 0.918 9 V C -0.057 176.030 176.094 -0.012 0.000 2.553 9 V CA 0.315 62.610 62.300 -0.009 0.000 4.766 9 V CB -0.349 31.470 31.823 -0.006 0.000 0.166 9 V HN 0.962 nan 8.190 nan 0.000 0.659 10 G N -0.011 108.780 108.800 -0.014 0.000 3.022 10 G HA2 0.613 4.573 3.960 -0.000 0.000 0.157 10 G HA3 0.613 4.573 3.960 -0.000 0.000 0.157 10 G C 0.307 175.195 174.900 -0.019 0.000 1.468 10 G CA -0.175 44.914 45.100 -0.018 0.000 1.058 10 G HN 0.717 nan 8.290 nan 0.000 0.581 11 M N 0.339 119.927 119.600 -0.021 0.000 3.900 11 M HA -0.093 4.387 4.480 -0.000 0.000 0.160 11 M C -0.559 175.725 176.300 -0.027 0.000 1.503 11 M CA 0.102 55.390 55.300 -0.021 0.000 1.051 11 M CB -2.422 30.169 32.600 -0.015 0.000 1.334 11 M HN 0.706 nan 8.290 nan 0.000 0.338 12 T N 1.551 116.082 114.554 -0.037 0.000 2.739 12 T HA 0.818 5.168 4.350 -0.000 0.000 0.303 12 T C -0.076 174.580 174.700 -0.073 0.000 1.389 12 T CA -1.206 60.860 62.100 -0.057 0.000 1.001 12 T CB 2.574 71.403 68.868 -0.064 0.000 1.436 12 T HN 0.663 nan 8.240 nan 0.000 0.500 13 R N 0.475 120.901 120.500 -0.123 0.000 2.810 13 R HA 0.885 5.225 4.340 -0.000 0.000 0.245 13 R C -0.956 175.198 176.300 -0.243 0.000 1.168 13 R CA -1.037 54.967 56.100 -0.160 0.000 1.096 13 R CB 1.252 31.439 30.300 -0.189 0.000 1.259 13 R HN 0.694 nan 8.270 nan 0.000 0.518 14 I N 1.345 121.772 120.570 -0.240 0.000 2.605 14 I HA 0.234 4.404 4.170 -0.000 0.000 0.268 14 I C -1.189 174.890 176.117 -0.062 0.000 1.265 14 I CA -0.669 60.504 61.300 -0.211 0.000 1.049 14 I CB 0.530 38.474 38.000 -0.095 0.000 1.329 14 I HN 0.630 nan 8.210 nan 0.000 0.494 15 F N 3.651 123.600 119.950 -0.001 0.000 2.657 15 F HA 0.053 4.580 4.527 -0.000 0.000 0.347 15 F C 1.060 176.859 175.800 -0.001 0.000 1.180 15 F CA 0.378 58.377 58.000 -0.001 0.000 1.383 15 F CB 0.415 39.415 39.000 -0.001 0.000 1.077 15 F HN 0.305 nan 8.300 nan 0.000 0.622 16 T N 0.812 115.493 114.554 0.212 0.000 2.856 16 T HA 0.167 4.517 4.350 -0.000 0.000 0.283 16 T C 0.625 175.372 174.700 0.077 0.000 1.008 16 T CA -0.745 61.419 62.100 0.107 0.000 0.997 16 T CB 1.779 70.689 68.868 0.071 0.000 0.992 16 T HN 0.529 nan 8.240 nan 0.000 0.454 17 E N 1.807 122.041 120.200 0.056 0.000 2.233 17 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 17 E C 1.246 177.859 176.600 0.021 0.000 1.004 17 E CA 2.104 58.526 56.400 0.037 0.000 0.819 17 E CB -0.517 29.200 29.700 0.028 0.000 0.738 17 E HN 0.861 nan 8.360 nan 0.000 0.478 18 D N -0.073 120.338 120.400 0.019 0.000 2.137 18 D HA 0.045 4.685 4.640 -0.000 0.000 0.202 18 D C 1.132 177.430 176.300 -0.004 0.000 0.970 18 D CA 1.004 55.008 54.000 0.007 0.000 0.837 18 D CB 0.055 40.860 40.800 0.009 0.000 0.981 18 D HN 0.330 nan 8.370 nan 0.000 0.475 19 G N -0.648 108.151 108.800 -0.002 0.000 2.587 19 G HA2 0.190 4.150 3.960 -0.000 0.000 0.216 19 G HA3 0.190 4.150 3.960 -0.000 0.000 0.216 19 G C -0.819 174.067 174.900 -0.024 0.000 1.124 19 G CA -0.245 44.834 45.100 -0.034 0.000 0.858 19 G HN 0.360 nan 8.290 nan 0.000 0.523 20 V N 0.121 120.048 119.914 0.023 0.000 2.808 20 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 20 V C 0.302 176.486 176.094 0.149 0.000 1.099 20 V CA -0.478 61.853 62.300 0.052 0.000 0.920 20 V CB 1.941 33.790 31.823 0.044 0.000 1.014 20 V HN 0.649 nan 8.190 nan 0.000 0.425 21 S N 4.623 120.430 115.700 0.178 0.000 2.525 21 S HA 0.757 5.227 4.470 -0.000 0.000 0.278 21 S C -0.654 174.031 174.600 0.141 0.000 1.234 21 S CA -0.381 58.000 58.200 0.302 0.000 1.058 21 S CB 0.277 63.683 63.200 0.343 0.000 0.983 21 S HN 0.504 nan 8.310 nan 0.000 0.495 22 I N 6.224 126.850 120.570 0.093 0.000 2.447 22 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 22 I C -2.313 173.807 176.117 0.005 0.000 1.023 22 I CA -2.448 58.875 61.300 0.038 0.000 1.083 22 I CB 2.104 40.119 38.000 0.025 0.000 1.245 22 I HN 0.445 nan 8.210 nan 0.000 0.434 23 P HA 0.261 nan 4.420 nan 0.000 0.274 23 P C -0.975 176.314 177.300 -0.018 0.000 1.264 23 P CA -0.322 62.773 63.100 -0.008 0.000 0.795 23 P CB 0.807 32.506 31.700 -0.002 0.000 1.064 24 V N -1.240 118.661 119.914 -0.023 0.000 2.827 24 V HA 0.131 4.251 4.120 -0.000 0.000 0.250 24 V C -1.456 174.623 176.094 -0.025 0.000 1.755 24 V CA -0.334 61.951 62.300 -0.025 0.000 0.888 24 V CB 1.489 33.294 31.823 -0.030 0.000 1.303 24 V HN 0.449 nan 8.190 nan 0.000 0.470 25 T N 6.278 120.818 114.554 -0.023 0.000 3.005 25 T HA 0.304 4.654 4.350 -0.000 0.000 0.323 25 T C 0.085 174.773 174.700 -0.019 0.000 1.131 25 T CA -0.136 61.951 62.100 -0.021 0.000 0.977 25 T CB 0.653 69.507 68.868 -0.022 0.000 1.055 25 T HN 0.776 nan 8.240 nan 0.000 0.562 26 V N 6.187 126.090 119.914 -0.019 0.000 2.459 26 V HA 0.014 4.134 4.120 -0.000 0.000 0.255 26 V C 0.774 176.861 176.094 -0.011 0.000 1.015 26 V CA 0.265 62.556 62.300 -0.016 0.000 1.163 26 V CB -1.418 30.394 31.823 -0.018 0.000 1.109 26 V HN 0.734 nan 8.190 nan 0.000 0.473 27 I N 3.546 124.112 120.570 -0.007 0.000 2.532 27 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 27 I C 0.651 176.768 176.117 0.000 0.000 1.014 27 I CA -0.043 61.255 61.300 -0.004 0.000 1.340 27 I CB 1.050 39.052 38.000 0.002 0.000 1.422 27 I HN 0.514 nan 8.210 nan 0.000 0.528 28 E N 5.641 125.839 120.200 -0.004 0.000 2.255 28 E HA 0.323 4.673 4.350 -0.000 0.000 0.245 28 E C -1.592 175.004 176.600 -0.006 0.000 0.909 28 E CA -0.506 55.893 56.400 -0.003 0.000 0.747 28 E CB 1.452 31.151 29.700 -0.002 0.000 1.215 28 E HN 0.343 nan 8.360 nan 0.000 0.424 29 V N 4.181 124.092 119.914 -0.005 0.000 2.461 29 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 29 V C 0.619 176.701 176.094 -0.020 0.000 1.047 29 V CA -0.177 62.112 62.300 -0.018 0.000 0.955 29 V CB 1.326 33.131 31.823 -0.029 0.000 0.988 29 V HN 0.665 nan 8.190 nan 0.000 0.471 30 E N 3.556 123.748 120.200 -0.014 0.000 2.947 30 E HA 0.508 4.858 4.350 -0.000 0.000 0.229 30 E C 0.372 176.968 176.600 -0.006 0.000 1.158 30 E CA -0.056 56.343 56.400 -0.002 0.000 1.441 30 E CB 0.749 30.461 29.700 0.019 0.000 1.414 30 E HN 0.972 nan 8.360 nan 0.000 0.432 31 A N 1.843 124.642 122.820 -0.035 0.000 1.597 31 A HA -0.218 4.102 4.320 -0.000 0.000 0.206 31 A C -0.348 177.220 177.584 -0.026 0.000 1.281 31 A CA 0.059 52.068 52.037 -0.047 0.000 0.662 31 A CB -1.271 17.711 19.000 -0.030 0.000 1.153 31 A HN 0.512 nan 8.150 nan 0.000 0.200 32 N N 1.521 120.193 118.700 -0.048 0.000 2.454 32 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 32 N C 0.648 176.159 175.510 0.002 0.000 1.233 32 N CA 0.567 53.618 53.050 0.001 0.000 1.036 32 N CB 0.139 38.613 38.487 -0.021 0.000 1.423 32 N HN 0.743 nan 8.380 nan 0.000 0.495 33 R N 0.094 120.606 120.500 0.020 0.000 2.404 33 R HA 0.189 4.529 4.340 -0.000 0.000 0.315 33 R C 0.151 176.456 176.300 0.008 0.000 1.032 33 R CA -0.649 55.457 56.100 0.009 0.000 0.992 33 R CB 0.303 30.610 30.300 0.012 0.000 0.959 33 R HN 0.096 nan 8.270 nan 0.000 0.428 34 V N 3.879 123.797 119.914 0.005 0.000 2.763 34 V HA -0.035 4.085 4.120 -0.000 0.000 0.306 34 V C 0.440 176.526 176.094 -0.013 0.000 1.059 34 V CA 0.925 63.231 62.300 0.011 0.000 1.138 34 V CB 1.194 33.024 31.823 0.011 0.000 0.940 34 V HN 1.037 nan 8.190 nan 0.000 0.489 35 T N 4.916 119.456 114.554 -0.024 0.000 3.018 35 T HA 0.212 4.562 4.350 -0.000 0.000 0.246 35 T C 0.129 174.848 174.700 0.031 0.000 1.026 35 T CA 0.634 62.706 62.100 -0.048 0.000 1.081 35 T CB -0.064 68.705 68.868 -0.165 0.000 0.970 35 T HN 1.030 nan 8.240 nan 0.000 0.475 36 Q N 0.204 120.030 119.800 0.045 0.000 2.507 36 Q HA 0.471 4.811 4.340 -0.000 0.000 0.242 36 Q C -1.944 174.066 176.000 0.017 0.000 0.911 36 Q CA -0.721 55.099 55.803 0.030 0.000 1.019 36 Q CB 0.592 29.349 28.738 0.032 0.000 1.523 36 Q HN -0.025 nan 8.270 nan 0.000 0.459 37 V N 3.721 123.632 119.914 -0.005 0.000 2.508 37 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 37 V C 0.202 176.254 176.094 -0.071 0.000 1.041 37 V CA -0.317 61.967 62.300 -0.028 0.000 1.016 37 V CB 0.915 32.723 31.823 -0.024 0.000 0.984 37 V HN 0.659 nan 8.190 nan 0.000 0.478 38 K N 4.048 124.370 120.400 -0.131 0.000 2.237 38 K HA 0.087 4.407 4.320 -0.000 0.000 0.283 38 K C 0.108 176.544 176.600 -0.274 0.000 1.080 38 K CA -0.091 56.033 56.287 -0.271 0.000 0.965 38 K CB -0.069 32.094 32.500 -0.561 0.000 1.098 38 K HN 0.663 nan 8.250 nan 0.000 0.434 39 D N 2.979 123.277 120.400 -0.169 0.000 2.533 39 D HA -0.081 4.559 4.640 -0.000 0.000 0.236 39 D C 0.905 177.124 176.300 -0.137 0.000 1.137 39 D CA -0.119 53.811 54.000 -0.117 0.000 0.867 39 D CB 0.881 41.640 40.800 -0.067 0.000 1.170 39 D HN 0.202 nan 8.370 nan 0.000 0.474 40 L N 2.439 123.606 121.223 -0.093 0.000 2.622 40 L HA 0.195 4.535 4.340 -0.000 0.000 0.233 40 L C 1.487 178.349 176.870 -0.013 0.000 1.156 40 L CA 0.607 55.415 54.840 -0.054 0.000 0.866 40 L CB -0.698 41.346 42.059 -0.025 0.000 0.980 40 L HN 0.369 nan 8.230 nan 0.000 0.448 41 A N -0.623 122.186 122.820 -0.018 0.000 2.377 41 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 41 A C 1.670 179.254 177.584 0.000 0.000 1.359 41 A CA 0.255 52.292 52.037 -0.000 0.000 1.026 41 A CB -0.187 18.812 19.000 -0.001 0.000 1.224 41 A HN 0.370 nan 8.150 nan 0.000 0.528 42 N N -0.325 118.367 118.700 -0.014 0.000 2.205 42 N HA 0.134 4.874 4.740 -0.000 0.000 0.201 42 N C 0.172 175.681 175.510 -0.001 0.000 1.128 42 N CA 1.141 54.186 53.050 -0.009 0.000 0.867 42 N CB 0.421 38.896 38.487 -0.020 0.000 0.996 42 N HN 0.392 nan 8.380 nan 0.000 0.503 43 D N -2.291 118.106 120.400 -0.005 0.000 2.618 43 D HA 0.331 4.971 4.640 -0.000 0.000 0.278 43 D C 0.775 177.175 176.300 0.167 0.000 1.203 43 D CA 0.716 54.742 54.000 0.044 0.000 1.073 43 D CB 0.403 41.122 40.800 -0.136 0.000 1.632 43 D HN 0.060 nan 8.370 nan 0.000 0.473 44 G N -0.183 108.697 108.800 0.134 0.000 2.173 44 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.142 44 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.142 44 G C -0.614 174.493 174.900 0.346 0.000 1.019 44 G CA -0.142 45.089 45.100 0.218 0.000 0.699 44 G HN 0.406 nan 8.290 nan 0.000 0.495 45 Y N -2.297 118.013 120.300 0.017 0.000 2.573 45 Y HA 0.705 5.255 4.550 -0.000 0.000 0.328 45 Y C -0.543 175.371 175.900 0.023 0.000 1.170 45 Y CA -2.250 55.862 58.100 0.020 0.000 1.078 45 Y CB 0.599 39.071 38.460 0.020 0.000 1.341 45 Y HN 0.031 nan 8.280 nan 0.000 0.459 46 R N 2.391 122.920 120.500 0.048 0.000 2.351 46 R HA 0.701 5.041 4.340 -0.000 0.000 0.321 46 R C -0.642 175.668 176.300 0.017 0.000 1.182 46 R CA 0.398 56.488 56.100 -0.017 0.000 1.011 46 R CB -0.013 30.303 30.300 0.027 0.000 1.048 46 R HN 0.887 nan 8.270 nan 0.000 0.490 47 A N 3.599 126.358 122.820 -0.103 0.000 2.564 47 A HA 0.743 5.063 4.320 -0.000 0.000 0.288 47 A C -1.229 176.353 177.584 -0.003 0.000 1.164 47 A CA -0.745 51.302 52.037 0.017 0.000 0.712 47 A CB 1.899 20.975 19.000 0.127 0.000 1.303 47 A HN 0.640 nan 8.150 nan 0.000 0.418 48 I N -0.028 120.599 120.570 0.094 0.000 2.610 48 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 48 I C -0.972 175.238 176.117 0.156 0.000 1.163 48 I CA -0.223 61.131 61.300 0.090 0.000 1.044 48 I CB 1.825 39.871 38.000 0.077 0.000 1.251 48 I HN 0.819 nan 8.210 nan 0.000 0.424 49 Q N 7.228 127.092 119.800 0.106 0.000 2.303 49 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 49 Q C -1.228 174.831 176.000 0.098 0.000 0.941 49 Q CA -0.582 55.283 55.803 0.104 0.000 0.931 49 Q CB 1.666 30.436 28.738 0.055 0.000 1.215 49 Q HN 0.646 nan 8.270 nan 0.000 0.437 50 V N 1.108 121.128 119.914 0.177 0.000 3.229 50 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 50 V C -0.522 175.665 176.094 0.154 0.000 1.206 50 V CA -0.231 62.162 62.300 0.155 0.000 1.051 50 V CB 2.038 33.995 31.823 0.224 0.000 1.183 50 V HN 0.852 nan 8.190 nan 0.000 0.466 51 T N -0.760 113.880 114.554 0.143 0.000 2.645 51 T HA 0.664 5.014 4.350 -0.000 0.000 0.300 51 T C -0.028 174.790 174.700 0.197 0.000 1.210 51 T CA 0.391 62.599 62.100 0.179 0.000 1.034 51 T CB 1.423 70.272 68.868 -0.032 0.000 1.537 51 T HN 0.944 nan 8.240 nan 0.000 0.492 52 T N -1.202 113.476 114.554 0.207 0.000 3.426 52 T HA 0.246 4.596 4.350 -0.000 0.000 0.276 52 T C 0.875 175.661 174.700 0.144 0.000 0.846 52 T CA 0.463 62.651 62.100 0.147 0.000 0.870 52 T CB -0.624 68.319 68.868 0.126 0.000 1.198 52 T HN 0.818 nan 8.240 nan 0.000 0.681 53 G N 1.017 109.935 108.800 0.198 0.000 2.485 53 G HA2 0.643 4.603 3.960 -0.000 0.000 0.260 53 G HA3 0.643 4.603 3.960 -0.000 0.000 0.260 53 G C -0.375 174.609 174.900 0.140 0.000 1.459 53 G CA 0.273 45.471 45.100 0.163 0.000 1.060 53 G HN 0.997 nan 8.290 nan 0.000 0.546 54 A N -1.156 121.736 122.820 0.121 0.000 2.549 54 A HA 0.555 4.875 4.320 -0.000 0.000 0.306 54 A C -0.606 177.020 177.584 0.070 0.000 1.053 54 A CA -0.725 51.374 52.037 0.103 0.000 0.892 54 A CB 1.145 20.195 19.000 0.083 0.000 1.329 54 A HN 0.410 nan 8.150 nan 0.000 0.388 55 K N 1.350 121.781 120.400 0.050 0.000 2.109 55 K HA 0.352 4.672 4.320 -0.000 0.000 0.243 55 K C 0.727 177.332 176.600 0.008 0.000 1.006 55 K CA -0.561 55.738 56.287 0.020 0.000 0.917 55 K CB 0.968 33.462 32.500 -0.010 0.000 1.081 55 K HN 0.785 nan 8.250 nan 0.000 0.468 56 K N 0.457 120.858 120.400 0.001 0.000 2.630 56 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 56 K C 0.570 177.162 176.600 -0.013 0.000 1.024 56 K CA 0.649 56.935 56.287 -0.001 0.000 1.157 56 K CB -0.423 32.078 32.500 -0.000 0.000 0.899 56 K HN 0.562 nan 8.250 nan 0.000 0.501 57 A N 1.052 123.858 122.820 -0.025 0.000 4.176 57 A HA -0.337 3.983 4.320 -0.000 0.000 0.267 57 A C 1.629 179.189 177.584 -0.040 0.000 0.896 57 A CA 1.754 53.768 52.037 -0.040 0.000 1.058 57 A CB -2.021 16.963 19.000 -0.026 0.000 1.051 57 A HN 0.695 nan 8.150 nan 0.000 0.794 58 N N -0.808 117.874 118.700 -0.030 0.000 2.395 58 N HA -0.037 4.703 4.740 -0.000 0.000 0.175 58 N C 0.539 176.029 175.510 -0.033 0.000 1.029 58 N CA 0.553 53.586 53.050 -0.027 0.000 0.897 58 N CB -0.022 38.454 38.487 -0.017 0.000 0.991 58 N HN 0.509 nan 8.380 nan 0.000 0.441 59 R N 1.195 121.673 120.500 -0.037 0.000 3.760 59 R HA 0.211 4.551 4.340 -0.000 0.000 0.310 59 R C -0.727 175.533 176.300 -0.067 0.000 1.414 59 R CA -0.209 55.867 56.100 -0.041 0.000 1.410 59 R CB -0.005 30.279 30.300 -0.028 0.000 1.459 59 R HN -0.002 nan 8.270 nan 0.000 0.663 60 V N -2.047 117.817 119.914 -0.084 0.000 2.559 60 V HA 0.341 4.461 4.120 -0.000 0.000 0.289 60 V C 0.461 176.486 176.094 -0.115 0.000 1.036 60 V CA -1.125 61.096 62.300 -0.131 0.000 0.887 60 V CB 1.319 33.031 31.823 -0.185 0.000 1.022 60 V HN 0.329 nan 8.190 nan 0.000 0.442 61 T N 1.220 115.712 114.554 -0.103 0.000 2.795 61 T HA 0.273 4.623 4.350 -0.000 0.000 0.314 61 T C 1.117 175.765 174.700 -0.086 0.000 1.069 61 T CA 0.369 62.423 62.100 -0.077 0.000 1.071 61 T CB 0.931 69.763 68.868 -0.060 0.000 0.988 61 T HN 0.643 nan 8.240 nan 0.000 0.543 62 K N 1.736 122.101 120.400 -0.057 0.000 2.044 62 K HA -0.018 4.302 4.320 -0.000 0.000 0.210 62 K C -0.583 175.989 176.600 -0.046 0.000 1.049 62 K CA 1.705 57.963 56.287 -0.048 0.000 0.927 62 K CB -1.617 30.867 32.500 -0.027 0.000 0.713 62 K HN 0.524 nan 8.250 nan 0.000 0.443 63 P HA -0.126 nan 4.420 nan 0.000 0.217 63 P C -0.161 177.124 177.300 -0.024 0.000 1.150 63 P CA 1.112 64.213 63.100 0.002 0.000 0.832 63 P CB 0.094 31.799 31.700 0.009 0.000 0.787 64 E N -1.219 118.912 120.200 -0.115 0.000 2.352 64 E HA 0.153 4.503 4.350 -0.000 0.000 0.197 64 E C 0.886 177.160 176.600 -0.544 0.000 1.224 64 E CA 0.097 56.330 56.400 -0.278 0.000 1.118 64 E CB -0.281 29.273 29.700 -0.243 0.000 1.198 64 E HN 0.221 nan 8.360 nan 0.000 0.454 65 A N -0.853 121.772 122.820 -0.325 0.000 1.472 65 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 65 A C 1.958 179.541 177.584 -0.002 0.000 1.836 65 A CA 0.311 52.178 52.037 -0.284 0.000 1.436 65 A CB -0.659 18.229 19.000 -0.187 0.000 1.362 65 A HN 0.344 nan 8.150 nan 0.000 0.359 66 G N -0.472 108.346 108.800 0.029 0.000 2.475 66 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 66 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 66 G C 1.479 176.470 174.900 0.152 0.000 1.125 66 G CA 1.675 46.819 45.100 0.073 0.000 0.755 66 G HN 0.638 nan 8.290 nan 0.000 0.565 67 H N 0.210 119.369 119.070 0.148 0.000 2.357 67 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 67 H C 2.325 177.831 175.328 0.297 0.000 1.082 67 H CA 1.214 57.390 56.048 0.213 0.000 1.342 67 H CB -0.379 29.540 29.762 0.263 0.000 1.389 67 H HN 0.463 nan 8.280 nan 0.000 0.511 68 F N 0.662 120.748 119.950 0.226 0.000 2.084 68 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 68 F C 3.080 178.925 175.800 0.075 0.000 1.111 68 F CA 0.547 58.636 58.000 0.149 0.000 1.224 68 F CB -0.382 38.667 39.000 0.082 0.000 0.991 68 F HN 0.219 nan 8.300 nan 0.000 0.471 69 A N -0.074 122.905 122.820 0.265 0.000 1.986 69 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 69 A C 2.081 179.715 177.584 0.083 0.000 1.171 69 A CA 1.444 53.561 52.037 0.132 0.000 0.640 69 A CB -0.693 18.357 19.000 0.083 0.000 0.811 69 A HN 0.204 nan 8.150 nan 0.000 0.451 70 K N -0.455 119.987 120.400 0.070 0.000 2.574 70 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 70 K C 0.458 177.054 176.600 -0.007 0.000 1.035 70 K CA 0.826 57.114 56.287 0.002 0.000 0.982 70 K CB -0.469 31.991 32.500 -0.066 0.000 0.795 70 K HN 0.566 nan 8.250 nan 0.000 0.491 71 A N -1.366 121.474 122.820 0.034 0.000 3.865 71 A HA 0.477 4.797 4.320 -0.000 0.000 0.284 71 A C -0.208 177.404 177.584 0.046 0.000 1.105 71 A CA -0.132 51.919 52.037 0.024 0.000 0.605 71 A CB -0.231 18.773 19.000 0.008 0.000 1.594 71 A HN 0.053 nan 8.150 nan 0.000 0.741 72 G N 0.596 109.417 108.800 0.035 0.000 3.003 72 G HA2 0.457 4.417 3.960 -0.000 0.000 0.266 72 G HA3 0.457 4.417 3.960 -0.000 0.000 0.266 72 G C 0.314 175.253 174.900 0.065 0.000 0.755 72 G CA 0.630 45.755 45.100 0.041 0.000 2.061 72 G HN 1.402 nan 8.290 nan 0.000 0.599 73 V N 0.809 120.791 119.914 0.114 0.000 2.814 73 V HA 0.182 4.302 4.120 -0.000 0.000 0.307 73 V C 0.573 176.774 176.094 0.178 0.000 1.089 73 V CA 0.847 63.272 62.300 0.209 0.000 1.212 73 V CB 1.061 33.007 31.823 0.204 0.000 0.912 73 V HN 0.761 nan 8.190 nan 0.000 0.497 74 E N 4.490 124.851 120.200 0.269 0.000 2.847 74 E HA 0.382 4.732 4.350 -0.000 0.000 0.233 74 E C -0.106 176.649 176.600 0.258 0.000 1.052 74 E CA 0.401 56.916 56.400 0.192 0.000 1.179 74 E CB 0.350 30.119 29.700 0.116 0.000 1.080 74 E HN 1.609 nan 8.360 nan 0.000 0.401 75 A N -0.326 122.713 122.820 0.364 0.000 6.319 75 A HA 0.108 4.428 4.320 -0.000 0.000 0.281 75 A C 0.609 178.502 177.584 0.515 0.000 2.002 75 A CA 0.887 53.112 52.037 0.313 0.000 0.752 75 A CB -1.340 17.733 19.000 0.123 0.000 1.139 75 A HN 1.221 nan 8.150 nan 0.000 0.391 76 G N -2.895 106.109 108.800 0.339 0.000 2.226 76 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 76 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 76 G C -0.084 174.930 174.900 0.190 0.000 1.732 76 G CA 0.433 45.700 45.100 0.278 0.000 0.914 76 G HN 1.174 nan 8.290 nan 0.000 0.742 77 R N 0.187 120.789 120.500 0.171 0.000 2.170 77 R HA 0.184 4.524 4.340 -0.000 0.000 0.242 77 R C 1.486 177.788 176.300 0.003 0.000 1.145 77 R CA 1.714 57.895 56.100 0.136 0.000 0.984 77 R CB 0.053 30.502 30.300 0.249 0.000 0.869 77 R HN 1.292 nan 8.270 nan 0.000 0.455 78 G N -1.222 107.481 108.800 -0.163 0.000 2.349 78 G HA2 0.339 4.299 3.960 -0.000 0.000 0.294 78 G HA3 0.339 4.299 3.960 -0.000 0.000 0.294 78 G C -2.000 172.398 174.900 -0.836 0.000 1.380 78 G CA -0.958 43.802 45.100 -0.567 0.000 0.811 78 G HN -0.115 nan 8.290 nan 0.000 0.519 79 L N 0.012 120.709 121.223 -0.877 0.000 2.325 79 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 79 L C -0.849 175.545 176.870 -0.793 0.000 1.023 79 L CA -0.648 53.816 54.840 -0.626 0.000 0.811 79 L CB 1.458 43.279 42.059 -0.397 0.000 1.249 79 L HN 0.605 nan 8.230 nan 0.000 0.431 80 W N 1.538 122.809 121.300 -0.049 0.000 2.900 80 W HA 0.353 5.013 4.660 -0.000 0.000 0.336 80 W C 0.131 176.576 176.519 -0.124 0.000 1.064 80 W CA -0.586 56.695 57.345 -0.107 0.000 1.237 80 W CB 2.196 31.588 29.460 -0.113 0.000 1.391 80 W HN 0.540 nan 8.180 nan 0.000 0.468 81 E N 0.896 121.100 120.200 0.007 0.000 2.391 81 E HA 0.425 4.775 4.350 -0.000 0.000 0.255 81 E C -1.305 175.188 176.600 -0.178 0.000 1.187 81 E CA 0.297 56.704 56.400 0.010 0.000 0.941 81 E CB 0.605 30.331 29.700 0.043 0.000 1.010 81 E HN 0.166 nan 8.360 nan 0.000 0.458 82 F N 1.515 121.539 119.950 0.124 0.000 3.397 82 F HA 0.206 4.733 4.527 -0.000 0.000 0.406 82 F C -0.725 175.129 175.800 0.089 0.000 1.166 82 F CA -0.722 57.336 58.000 0.096 0.000 1.322 82 F CB 0.558 39.602 39.000 0.073 0.000 2.322 82 F HN 0.230 nan 8.300 nan 0.000 0.709 83 R N 2.517 123.169 120.500 0.253 0.000 2.523 83 R HA 0.302 4.642 4.340 -0.000 0.000 0.281 83 R C -0.447 175.959 176.300 0.176 0.000 0.969 83 R CA 0.270 56.498 56.100 0.213 0.000 1.093 83 R CB -0.041 30.362 30.300 0.172 0.000 0.917 83 R HN 0.539 nan 8.270 nan 0.000 0.408 84 L N -0.540 120.759 121.223 0.128 0.000 2.250 84 L HA 1.013 5.353 4.340 -0.000 0.000 0.252 84 L C -0.476 176.428 176.870 0.057 0.000 1.054 84 L CA -1.236 53.651 54.840 0.079 0.000 0.856 84 L CB 1.526 43.612 42.059 0.045 0.000 1.443 84 L HN 0.625 nan 8.230 nan 0.000 0.427 85 A N -1.041 121.800 122.820 0.034 0.000 2.597 85 A HA 0.705 5.025 4.320 -0.000 0.000 0.292 85 A C -0.944 176.647 177.584 0.012 0.000 1.057 85 A CA -0.393 51.660 52.037 0.027 0.000 0.674 85 A CB 0.930 19.952 19.000 0.036 0.000 1.278 85 A HN 0.797 nan 8.150 nan 0.000 0.416 86 E N -1.103 119.103 120.200 0.009 0.000 2.360 86 E HA -0.129 4.221 4.350 -0.000 0.000 0.238 86 E C 0.304 176.900 176.600 -0.007 0.000 1.186 86 E CA 2.080 58.482 56.400 0.004 0.000 0.719 86 E CB -1.780 27.924 29.700 0.006 0.000 1.236 86 E HN 2.336 nan 8.360 nan 0.000 0.386 87 G N -0.673 108.120 108.800 -0.013 0.000 2.320 87 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 87 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 87 G C -1.495 173.380 174.900 -0.041 0.000 1.344 87 G CA -0.226 44.856 45.100 -0.030 0.000 0.851 87 G HN 0.070 nan 8.290 nan 0.000 0.567 88 E N -0.723 119.435 120.200 -0.070 0.000 2.449 88 E HA 0.733 5.083 4.350 -0.000 0.000 0.278 88 E C -1.171 175.321 176.600 -0.180 0.000 0.992 88 E CA -0.998 55.352 56.400 -0.085 0.000 0.807 88 E CB 2.001 31.677 29.700 -0.041 0.000 1.350 88 E HN 0.456 nan 8.360 nan 0.000 0.462 89 E N -0.019 120.077 120.200 -0.174 0.000 2.238 89 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 89 E C -1.284 175.219 176.600 -0.162 0.000 0.887 89 E CA -0.850 55.374 56.400 -0.294 0.000 0.769 89 E CB 0.796 30.384 29.700 -0.187 0.000 1.187 89 E HN 0.330 nan 8.360 nan 0.000 0.416 90 F N 2.296 122.233 119.950 -0.022 0.000 2.538 90 F HA 0.017 4.544 4.527 -0.000 0.000 0.382 90 F C 2.075 177.864 175.800 -0.019 0.000 1.069 90 F CA 0.178 58.166 58.000 -0.020 0.000 1.138 90 F CB -0.355 38.633 39.000 -0.020 0.000 1.068 90 F HN 0.525 nan 8.300 nan 0.000 0.556 91 T N 2.366 117.008 114.554 0.147 0.000 2.718 91 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 91 T C 1.049 175.789 174.700 0.067 0.000 1.033 91 T CA 1.358 63.500 62.100 0.070 0.000 1.151 91 T CB -0.160 68.734 68.868 0.043 0.000 0.853 91 T HN 0.327 nan 8.240 nan 0.000 0.466 92 V N 1.071 121.039 119.914 0.091 0.000 2.963 92 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 92 V C 1.222 177.360 176.094 0.074 0.000 1.077 92 V CA -0.098 62.242 62.300 0.066 0.000 1.124 92 V CB 0.611 32.466 31.823 0.052 0.000 0.987 92 V HN 0.518 nan 8.190 nan 0.000 0.487 93 G N 4.039 112.866 108.800 0.046 0.000 2.577 93 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.290 93 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.290 93 G C 0.548 175.480 174.900 0.055 0.000 0.703 93 G CA 0.531 45.654 45.100 0.037 0.000 2.032 93 G HN 0.979 nan 8.290 nan 0.000 0.508 94 Q N 1.976 121.819 119.800 0.070 0.000 2.500 94 Q HA -0.076 4.264 4.340 -0.000 0.000 0.213 94 Q C 1.696 177.716 176.000 0.032 0.000 0.974 94 Q CA 0.707 56.568 55.803 0.096 0.000 0.918 94 Q CB -0.162 28.617 28.738 0.068 0.000 0.980 94 Q HN 0.970 nan 8.270 nan 0.000 0.505 95 S N -0.003 115.702 115.700 0.009 0.000 3.292 95 S HA -0.191 4.279 4.470 -0.000 0.000 0.360 95 S C 0.140 174.715 174.600 -0.042 0.000 0.930 95 S CA 0.506 58.699 58.200 -0.011 0.000 1.317 95 S CB -2.695 60.507 63.200 0.003 0.000 0.920 95 S HN 0.445 nan 8.310 nan 0.000 0.540 96 I N -0.848 119.674 120.570 -0.080 0.000 2.575 96 I HA 0.662 4.832 4.170 -0.000 0.000 0.285 96 I C 0.788 176.812 176.117 -0.155 0.000 1.085 96 I CA -0.496 60.726 61.300 -0.131 0.000 1.403 96 I CB 1.192 39.079 38.000 -0.188 0.000 1.409 96 I HN 0.438 nan 8.210 nan 0.000 0.557 97 S N 3.029 118.628 115.700 -0.168 0.000 2.786 97 S HA 0.397 4.867 4.470 -0.000 0.000 0.302 97 S C 1.139 175.578 174.600 -0.267 0.000 1.080 97 S CA -0.158 57.938 58.200 -0.174 0.000 0.925 97 S CB 1.305 64.442 63.200 -0.104 0.000 1.325 97 S HN 0.684 nan 8.310 nan 0.000 0.576 98 V N 0.994 120.785 119.914 -0.205 0.000 2.469 98 V HA -0.113 4.007 4.120 -0.000 0.000 0.251 98 V C 1.822 177.792 176.094 -0.207 0.000 1.064 98 V CA 2.456 64.627 62.300 -0.214 0.000 1.066 98 V CB -1.836 29.950 31.823 -0.061 0.000 0.667 98 V HN 0.821 nan 8.190 nan 0.000 0.461 99 E N 1.460 121.571 120.200 -0.148 0.000 2.284 99 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 99 E C 2.027 178.544 176.600 -0.137 0.000 1.008 99 E CA 1.423 57.762 56.400 -0.102 0.000 0.829 99 E CB -0.924 28.728 29.700 -0.080 0.000 0.744 99 E HN 0.514 nan 8.360 nan 0.000 0.491 100 L N 0.227 121.278 121.223 -0.286 0.000 2.081 100 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 100 L C 0.852 177.629 176.870 -0.155 0.000 1.080 100 L CA 1.715 56.352 54.840 -0.337 0.000 0.754 100 L CB -0.590 41.080 42.059 -0.647 0.000 0.893 100 L HN 0.205 nan 8.230 nan 0.000 0.433 101 F N -0.504 119.409 119.950 -0.061 0.000 2.752 101 F HA 0.222 4.749 4.527 -0.000 0.000 0.332 101 F C 1.525 177.303 175.800 -0.037 0.000 1.188 101 F CA -0.434 57.536 58.000 -0.049 0.000 1.296 101 F CB -0.203 38.768 39.000 -0.049 0.000 1.526 101 F HN 0.069 nan 8.300 nan 0.000 0.576 102 A N 0.309 123.196 122.820 0.111 0.000 1.833 102 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 102 A C 1.208 178.825 177.584 0.055 0.000 1.275 102 A CA 0.835 52.907 52.037 0.058 0.000 0.602 102 A CB -0.297 18.717 19.000 0.023 0.000 0.929 102 A HN 0.290 nan 8.150 nan 0.000 0.462 103 D N 0.895 121.320 120.400 0.042 0.000 2.741 103 D HA 0.384 5.024 4.640 -0.000 0.000 0.233 103 D C -1.159 175.158 176.300 0.028 0.000 1.160 103 D CA 0.300 54.317 54.000 0.028 0.000 1.003 103 D CB 0.375 41.185 40.800 0.017 0.000 1.064 103 D HN 0.053 nan 8.370 nan 0.000 0.503 104 V N 1.376 121.309 119.914 0.031 0.000 2.525 104 V HA 0.203 4.323 4.120 -0.000 0.000 0.299 104 V C 0.586 176.659 176.094 -0.034 0.000 1.034 104 V CA -0.872 61.429 62.300 0.001 0.000 0.863 104 V CB 2.348 34.178 31.823 0.012 0.000 0.999 104 V HN -0.021 nan 8.190 nan 0.000 0.423 105 K N 2.321 122.695 120.400 -0.042 0.000 2.440 105 K HA 0.354 4.674 4.320 -0.000 0.000 0.206 105 K C 0.971 177.528 176.600 -0.070 0.000 1.025 105 K CA 0.153 56.411 56.287 -0.048 0.000 1.135 105 K CB 0.210 32.693 32.500 -0.029 0.000 0.856 105 K HN 0.561 nan 8.250 nan 0.000 0.502 106 K N -0.349 119.990 120.400 -0.100 0.000 2.558 106 K HA 0.331 4.651 4.320 -0.000 0.000 0.191 106 K C -0.271 176.234 176.600 -0.158 0.000 1.085 106 K CA 0.276 56.495 56.287 -0.113 0.000 1.163 106 K CB -0.087 32.348 32.500 -0.109 0.000 1.559 106 K HN -0.167 nan 8.250 nan 0.000 0.466 107 V N 0.553 120.324 119.914 -0.238 0.000 3.465 107 V HA -0.205 3.915 4.120 -0.000 0.000 0.497 107 V C -0.386 175.611 176.094 -0.161 0.000 0.682 107 V CA 0.905 63.038 62.300 -0.277 0.000 2.045 107 V CB -0.225 31.447 31.823 -0.251 0.000 2.481 107 V HN 0.686 nan 8.190 nan 0.000 0.506 108 D N -0.107 120.209 120.400 -0.139 0.000 3.081 108 D HA 0.500 5.140 4.640 -0.000 0.000 0.243 108 D C -0.077 176.186 176.300 -0.062 0.000 1.388 108 D CA 1.337 55.290 54.000 -0.078 0.000 1.245 108 D CB 0.828 41.598 40.800 -0.049 0.000 1.319 108 D HN 1.238 nan 8.370 nan 0.000 0.377 109 V N 0.718 120.599 119.914 -0.054 0.000 3.478 109 V HA -0.096 4.024 4.120 -0.000 0.000 0.498 109 V C -0.930 175.142 176.094 -0.036 0.000 0.682 109 V CA 0.527 62.801 62.300 -0.043 0.000 2.047 109 V CB -1.114 30.681 31.823 -0.046 0.000 2.481 109 V HN 0.366 nan 8.190 nan 0.000 0.507 110 T N 3.060 117.591 114.554 -0.039 0.000 3.477 110 T HA 0.549 4.899 4.350 -0.000 0.000 0.277 110 T C 0.535 175.209 174.700 -0.043 0.000 1.090 110 T CA 0.099 62.176 62.100 -0.037 0.000 1.635 110 T CB 0.931 69.780 68.868 -0.032 0.000 0.817 110 T HN 1.442 nan 8.240 nan 0.000 0.609 111 G N 1.698 110.474 108.800 -0.040 0.000 2.468 111 G HA2 0.423 4.383 3.960 -0.000 0.000 0.264 111 G HA3 0.423 4.383 3.960 -0.000 0.000 0.264 111 G C 1.088 175.974 174.900 -0.023 0.000 1.460 111 G CA 0.254 45.332 45.100 -0.036 0.000 1.060 111 G HN 0.520 nan 8.290 nan 0.000 0.543 112 T N -2.635 111.910 114.554 -0.014 0.000 3.407 112 T HA 0.393 4.743 4.350 -0.000 0.000 0.204 112 T C 0.922 175.608 174.700 -0.024 0.000 0.879 112 T CA 1.150 63.244 62.100 -0.011 0.000 2.438 112 T CB -0.290 68.577 68.868 -0.002 0.000 1.594 112 T HN 1.076 nan 8.240 nan 0.000 0.353 113 S N -1.227 114.457 115.700 -0.027 0.000 2.636 113 S HA 0.304 4.774 4.470 -0.000 0.000 0.266 113 S C 0.574 175.151 174.600 -0.039 0.000 1.147 113 S CA -0.223 57.954 58.200 -0.039 0.000 0.815 113 S CB 1.101 64.269 63.200 -0.054 0.000 1.119 113 S HN 0.809 nan 8.310 nan 0.000 0.470 114 K N 1.209 121.581 120.400 -0.047 0.000 1.971 114 K HA 0.132 4.452 4.320 -0.000 0.000 0.221 114 K C 1.161 177.737 176.600 -0.041 0.000 1.050 114 K CA 1.618 57.881 56.287 -0.040 0.000 0.967 114 K CB -1.079 31.392 32.500 -0.049 0.000 0.733 114 K HN 1.794 nan 8.250 nan 0.000 0.445 115 G N 1.952 110.709 108.800 -0.072 0.000 2.427 115 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.193 115 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.193 115 G C 0.373 175.219 174.900 -0.091 0.000 1.086 115 G CA 0.087 45.142 45.100 -0.075 0.000 0.818 115 G HN 0.176 nan 8.290 nan 0.000 0.490 116 K N 0.365 120.646 120.400 -0.198 0.000 2.002 116 K HA 0.068 4.388 4.320 -0.000 0.000 0.209 116 K C 2.517 178.868 176.600 -0.415 0.000 1.048 116 K CA 1.998 58.066 56.287 -0.364 0.000 0.930 116 K CB -0.619 31.367 32.500 -0.856 0.000 0.714 116 K HN 1.621 nan 8.250 nan 0.000 0.438 117 G N 1.472 110.014 108.800 -0.430 0.000 4.655 117 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.220 117 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.220 117 G C 1.241 175.981 174.900 -0.267 0.000 1.403 117 G CA 0.767 45.721 45.100 -0.244 0.000 0.931 117 G HN 0.310 nan 8.290 nan 0.000 0.654 118 F N 1.076 121.008 119.950 -0.029 0.000 2.111 118 F HA 0.233 4.760 4.527 -0.000 0.000 0.300 118 F C 2.195 177.977 175.800 -0.029 0.000 1.088 118 F CA 1.927 59.913 58.000 -0.023 0.000 1.243 118 F CB -1.194 37.794 39.000 -0.019 0.000 0.996 118 F HN 2.132 nan 8.300 nan 0.000 0.483 119 A N 0.204 122.709 122.820 -0.525 0.000 5.553 119 A HA 0.258 4.578 4.320 -0.000 0.000 0.268 119 A C 1.168 178.788 177.584 0.060 0.000 2.171 119 A CA 1.074 52.952 52.037 -0.266 0.000 0.714 119 A CB -2.177 16.740 19.000 -0.139 0.000 1.097 119 A HN 2.779 nan 8.150 nan 0.000 0.349 120 G N -2.501 106.326 108.800 0.044 0.000 2.999 120 G HA2 0.473 4.433 3.960 -0.000 0.000 0.686 120 G HA3 0.473 4.433 3.960 -0.000 0.000 0.686 120 G C 0.783 175.709 174.900 0.043 0.000 1.057 120 G CA 0.820 45.973 45.100 0.089 0.000 0.784 120 G HN 3.039 nan 8.290 nan 0.000 0.575 121 T N -1.009 113.550 114.554 0.008 0.000 2.718 121 T HA 0.442 4.792 4.350 -0.000 0.000 0.377 121 T C 1.778 176.462 174.700 -0.025 0.000 1.072 121 T CA 1.608 63.623 62.100 -0.141 0.000 1.065 121 T CB 0.670 69.254 68.868 -0.474 0.000 1.194 121 T HN 2.307 nan 8.240 nan 0.000 0.517 122 V N -1.132 118.778 119.914 -0.007 0.000 0.449 122 V HA -0.272 3.848 4.120 -0.000 0.000 0.083 122 V C 1.944 178.103 176.094 0.108 0.000 2.726 122 V CA 2.512 64.905 62.300 0.155 0.000 3.784 122 V CB -1.488 30.433 31.823 0.164 0.000 1.096 122 V HN 1.124 nan 8.190 nan 0.000 1.124 123 K N -0.189 120.250 120.400 0.065 0.000 2.362 123 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 123 K C 1.786 178.358 176.600 -0.046 0.000 1.198 123 K CA 0.760 57.082 56.287 0.058 0.000 0.908 123 K CB 0.389 32.981 32.500 0.152 0.000 1.236 123 K HN 0.558 nan 8.250 nan 0.000 0.487 124 R N -1.148 119.266 120.500 -0.144 0.000 2.319 124 R HA 0.016 4.356 4.340 -0.000 0.000 0.204 124 R C 0.341 176.242 176.300 -0.666 0.000 0.954 124 R CA 0.729 56.585 56.100 -0.407 0.000 1.066 124 R CB -0.321 29.705 30.300 -0.457 0.000 0.991 124 R HN 0.243 nan 8.270 nan 0.000 0.486 125 W N -0.495 120.701 121.300 -0.173 0.000 1.262 125 W HA 0.319 4.979 4.660 -0.000 0.000 0.190 125 W C -0.451 176.038 176.519 -0.050 0.000 0.745 125 W CA -0.840 56.386 57.345 -0.198 0.000 0.841 125 W CB 0.683 29.825 29.460 -0.530 0.000 0.861 125 W HN -0.016 nan 8.180 nan 0.000 0.455 126 N N 1.594 120.405 118.700 0.184 0.000 2.714 126 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 126 N C -0.004 175.722 175.510 0.360 0.000 1.024 126 N CA 1.242 54.421 53.050 0.215 0.000 0.726 126 N CB -1.543 37.051 38.487 0.177 0.000 0.908 126 N HN 0.237 nan 8.380 nan 0.000 0.542 127 F N 0.366 120.407 119.950 0.150 0.000 2.050 127 F HA 0.174 4.701 4.527 -0.000 0.000 0.251 127 F C 1.565 177.412 175.800 0.078 0.000 1.053 127 F CA -0.383 57.681 58.000 0.107 0.000 1.191 127 F CB 0.456 39.519 39.000 0.105 0.000 1.806 127 F HN -0.134 nan 8.300 nan 0.000 0.529 128 R N 0.150 120.787 120.500 0.228 0.000 2.435 128 R HA 0.215 4.555 4.340 -0.000 0.000 0.308 128 R C -1.080 175.286 176.300 0.110 0.000 0.975 128 R CA -0.510 55.659 56.100 0.116 0.000 0.867 128 R CB 1.654 31.974 30.300 0.032 0.000 1.171 128 R HN 0.427 nan 8.270 nan 0.000 0.470 129 T N 3.088 117.710 114.554 0.113 0.000 2.866 129 T HA -0.085 4.265 4.350 -0.000 0.000 0.293 129 T C 0.239 174.989 174.700 0.083 0.000 1.005 129 T CA 0.749 62.911 62.100 0.104 0.000 1.162 129 T CB 0.370 69.291 68.868 0.089 0.000 0.968 129 T HN 0.350 nan 8.240 nan 0.000 0.530 130 Q N 3.071 122.925 119.800 0.091 0.000 2.295 130 Q HA 0.120 4.460 4.340 -0.000 0.000 0.259 130 Q C -0.197 175.859 176.000 0.094 0.000 0.976 130 Q CA -1.023 54.828 55.803 0.080 0.000 0.923 130 Q CB 0.470 29.256 28.738 0.080 0.000 1.185 130 Q HN 0.701 nan 8.270 nan 0.000 0.410 131 D N 2.181 122.628 120.400 0.078 0.000 3.046 131 D HA -0.148 4.492 4.640 -0.000 0.000 0.213 131 D C -0.197 176.150 176.300 0.079 0.000 1.074 131 D CA 0.561 54.607 54.000 0.077 0.000 0.785 131 D CB 0.456 41.316 40.800 0.100 0.000 1.160 131 D HN 0.494 nan 8.370 nan 0.000 0.524 132 A N 1.903 124.721 122.820 -0.003 0.000 2.640 132 A HA 0.393 4.713 4.320 -0.000 0.000 0.282 132 A C 0.688 178.153 177.584 -0.199 0.000 1.357 132 A CA 0.112 52.044 52.037 -0.176 0.000 0.946 132 A CB -0.085 18.714 19.000 -0.334 0.000 1.065 132 A HN 0.636 nan 8.150 nan 0.000 0.541 133 T N -2.284 112.236 114.554 -0.056 0.000 2.606 133 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 133 T C -0.521 174.188 174.700 0.015 0.000 1.113 133 T CA -0.304 61.741 62.100 -0.092 0.000 1.106 133 T CB 0.366 69.110 68.868 -0.208 0.000 1.611 133 T HN 0.340 nan 8.240 nan 0.000 0.471 134 H N 0.432 119.503 119.070 0.003 0.000 2.445 134 H HA -0.211 4.345 4.556 -0.000 0.000 0.322 134 H C 1.008 176.349 175.328 0.021 0.000 1.053 134 H CA 2.133 58.187 56.048 0.010 0.000 1.109 134 H CB -1.589 28.177 29.762 0.008 0.000 1.546 134 H HN 1.398 nan 8.280 nan 0.000 0.397 135 G N 0.496 109.354 108.800 0.096 0.000 2.669 135 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.250 135 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.250 135 G C -0.071 174.892 174.900 0.104 0.000 1.247 135 G CA 0.703 45.855 45.100 0.086 0.000 0.958 135 G HN 0.924 nan 8.290 nan 0.000 0.559 136 N N -0.721 118.039 118.700 0.101 0.000 3.541 136 N HA 0.036 4.776 4.740 -0.000 0.000 0.292 136 N C -0.661 174.916 175.510 0.113 0.000 1.964 136 N CA 1.343 54.463 53.050 0.116 0.000 2.344 136 N CB -0.412 38.181 38.487 0.176 0.000 0.672 136 N HN 1.351 nan 8.380 nan 0.000 0.620 137 S N 4.515 120.239 115.700 0.040 0.000 2.552 137 S HA 0.515 4.985 4.470 -0.000 0.000 0.314 137 S C -0.037 174.512 174.600 -0.085 0.000 1.099 137 S CA -0.843 57.350 58.200 -0.011 0.000 1.070 137 S CB 1.520 64.721 63.200 0.003 0.000 0.998 137 S HN 0.624 nan 8.310 nan 0.000 0.474 138 L N 1.507 122.608 121.223 -0.203 0.000 3.678 138 L HA -0.176 4.164 4.340 -0.000 0.000 0.425 138 L C 0.387 177.152 176.870 -0.175 0.000 1.240 138 L CA 0.670 55.380 54.840 -0.216 0.000 0.876 138 L CB -3.175 38.824 42.059 -0.101 0.000 1.766 138 L HN 0.818 nan 8.230 nan 0.000 0.917 139 S N -2.272 113.296 115.700 -0.220 0.000 3.029 139 S HA 0.201 4.671 4.470 -0.000 0.000 0.244 139 S C 1.178 175.804 174.600 0.043 0.000 0.814 139 S CA -0.532 57.634 58.200 -0.057 0.000 1.148 139 S CB 0.169 63.370 63.200 0.002 0.000 1.253 139 S HN 0.460 nan 8.310 nan 0.000 0.555 140 H N 2.846 121.937 119.070 0.035 0.000 2.518 140 H HA 0.000 4.556 4.556 -0.000 0.000 0.292 140 H C 0.905 176.260 175.328 0.046 0.000 1.068 140 H CA 1.096 57.164 56.048 0.035 0.000 1.275 140 H CB -0.010 29.767 29.762 0.026 0.000 1.375 140 H HN 0.616 nan 8.280 nan 0.000 0.563 141 R N -1.422 119.166 120.500 0.147 0.000 3.090 141 R HA 0.423 4.763 4.340 -0.000 0.000 0.264 141 R C -1.519 174.847 176.300 0.111 0.000 1.380 141 R CA -0.397 55.780 56.100 0.128 0.000 0.952 141 R CB -0.147 30.228 30.300 0.125 0.000 1.428 141 R HN 0.012 nan 8.270 nan 0.000 0.371 142 V N -1.161 118.825 119.914 0.119 0.000 3.202 142 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 142 V C -1.991 174.210 176.094 0.179 0.000 1.283 142 V CA -1.916 60.456 62.300 0.121 0.000 1.065 142 V CB 1.338 33.203 31.823 0.070 0.000 1.079 142 V HN 0.344 nan 8.190 nan 0.000 0.448 143 P HA 0.257 nan 4.420 nan 0.000 0.207 143 P C 0.518 177.900 177.300 0.136 0.000 0.938 143 P CA 2.138 65.399 63.100 0.269 0.000 0.948 143 P CB -0.460 31.358 31.700 0.195 0.000 0.643 144 G N -1.458 107.385 108.800 0.072 0.000 3.353 144 G HA2 0.179 4.139 3.960 -0.000 0.000 0.682 144 G HA3 0.179 4.139 3.960 -0.000 0.000 0.682 144 G C -0.196 174.696 174.900 -0.014 0.000 1.192 144 G CA -0.231 44.875 45.100 0.009 0.000 1.111 144 G HN 0.537 nan 8.290 nan 0.000 0.493 145 S N 0.542 116.240 115.700 -0.003 0.000 3.275 145 S HA -0.255 4.215 4.470 -0.000 0.000 0.385 145 S C 1.918 176.517 174.600 -0.002 0.000 0.887 145 S CA 1.458 59.654 58.200 -0.007 0.000 1.346 145 S CB -1.403 61.786 63.200 -0.019 0.000 0.955 145 S HN 2.089 nan 8.310 nan 0.000 0.587 146 I N 1.526 122.105 120.570 0.016 0.000 2.286 146 I HA 0.248 4.418 4.170 -0.000 0.000 0.248 146 I C 1.428 177.560 176.117 0.025 0.000 1.115 146 I CA 1.060 62.376 61.300 0.027 0.000 1.392 146 I CB -0.589 37.429 38.000 0.030 0.000 1.065 146 I HN 0.567 nan 8.210 nan 0.000 0.418 147 G N -0.069 108.737 108.800 0.011 0.000 3.212 147 G HA2 0.527 4.487 3.960 -0.000 0.000 0.188 147 G HA3 0.527 4.487 3.960 -0.000 0.000 0.188 147 G C -0.111 174.804 174.900 0.025 0.000 1.254 147 G CA -0.110 44.999 45.100 0.014 0.000 0.957 147 G HN 0.306 nan 8.290 nan 0.000 0.596 148 Q N -1.286 118.526 119.800 0.021 0.000 2.362 148 Q HA 0.339 4.679 4.340 -0.000 0.000 0.190 148 Q C 0.120 176.122 176.000 0.004 0.000 0.763 148 Q CA -0.303 55.516 55.803 0.027 0.000 0.681 148 Q CB 0.383 29.159 28.738 0.063 0.000 2.020 148 Q HN 0.443 nan 8.270 nan 0.000 0.483 149 N N -0.885 117.815 118.700 0.000 0.000 3.662 149 N HA 0.059 4.799 4.740 -0.000 0.000 0.343 149 N C 0.668 176.167 175.510 -0.017 0.000 1.583 149 N CA -0.252 52.793 53.050 -0.009 0.000 0.710 149 N CB 0.638 39.124 38.487 -0.002 0.000 2.746 149 N HN 0.246 nan 8.380 nan 0.000 0.577 150 Q N 0.197 119.989 119.800 -0.012 0.000 1.948 150 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 150 Q C 1.150 177.143 176.000 -0.012 0.000 0.992 150 Q CA 2.810 58.604 55.803 -0.015 0.000 0.849 150 Q CB -0.543 28.189 28.738 -0.009 0.000 0.918 150 Q HN 0.682 nan 8.270 nan 0.000 0.421 151 T N 1.319 115.874 114.554 0.001 0.000 2.635 151 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 151 T C -0.876 173.833 174.700 0.015 0.000 1.058 151 T CA 2.188 64.295 62.100 0.011 0.000 1.162 151 T CB -1.270 67.611 68.868 0.022 0.000 0.859 151 T HN 0.388 nan 8.240 nan 0.000 0.449 152 P HA 0.088 nan 4.420 nan 0.000 0.214 152 P C 1.407 178.654 177.300 -0.089 0.000 1.162 152 P CA 1.725 64.826 63.100 0.002 0.000 0.879 152 P CB -0.384 31.317 31.700 0.003 0.000 0.786 153 G N -1.102 107.642 108.800 -0.094 0.000 3.586 153 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 153 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 153 G C 0.322 175.135 174.900 -0.145 0.000 1.411 153 G CA 0.571 45.610 45.100 -0.102 0.000 0.898 153 G HN 0.650 nan 8.290 nan 0.000 0.575 154 K N 0.182 120.435 120.400 -0.246 0.000 2.149 154 K HA 0.774 5.094 4.320 -0.000 0.000 0.241 154 K C -0.646 175.700 176.600 -0.423 0.000 1.083 154 K CA -0.185 55.945 56.287 -0.261 0.000 0.885 154 K CB 1.151 33.525 32.500 -0.210 0.000 1.374 154 K HN 0.787 nan 8.250 nan 0.000 0.511 155 V N 1.894 121.611 119.914 -0.328 0.000 2.328 155 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 155 V C -0.355 175.582 176.094 -0.262 0.000 1.021 155 V CA -0.887 61.232 62.300 -0.302 0.000 0.838 155 V CB -0.269 31.490 31.823 -0.108 0.000 0.999 155 V HN 0.511 nan 8.190 nan 0.000 0.447 156 F N 2.821 122.761 119.950 -0.016 0.000 2.642 156 F HA 0.081 4.608 4.527 -0.000 0.000 0.371 156 F C 1.345 177.135 175.800 -0.018 0.000 1.120 156 F CA 0.017 58.007 58.000 -0.017 0.000 1.331 156 F CB 0.033 39.020 39.000 -0.022 0.000 1.044 156 F HN 0.431 nan 8.300 nan 0.000 0.594 157 K N 1.436 121.927 120.400 0.151 0.000 2.344 157 K HA 0.305 4.625 4.320 -0.000 0.000 0.260 157 K C 1.307 177.954 176.600 0.079 0.000 0.988 157 K CA 0.376 56.714 56.287 0.086 0.000 0.909 157 K CB -0.139 32.402 32.500 0.069 0.000 0.968 157 K HN 0.907 nan 8.250 nan 0.000 0.505 158 G N 0.239 109.072 108.800 0.056 0.000 2.245 158 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 158 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 158 G C 0.209 175.085 174.900 -0.039 0.000 0.985 158 G CA 0.195 45.317 45.100 0.037 0.000 0.625 158 G HN 0.478 nan 8.290 nan 0.000 0.536 159 K N 1.987 122.377 120.400 -0.017 0.000 2.321 159 K HA -0.002 4.318 4.320 -0.000 0.000 0.266 159 K C 0.748 177.234 176.600 -0.190 0.000 1.215 159 K CA 0.537 56.786 56.287 -0.063 0.000 1.225 159 K CB -0.252 32.258 32.500 0.016 0.000 0.827 159 K HN 0.560 nan 8.250 nan 0.000 0.478 160 K N 5.183 125.279 120.400 -0.507 0.000 2.366 160 K HA -0.113 4.207 4.320 -0.000 0.000 0.272 160 K C 0.472 176.711 176.600 -0.602 0.000 1.151 160 K CA 0.694 56.244 56.287 -1.228 0.000 1.173 160 K CB -0.338 31.012 32.500 -1.917 0.000 0.853 160 K HN 0.523 nan 8.250 nan 0.000 0.473 161 M N 0.282 119.784 119.600 -0.163 0.000 2.284 161 M HA 0.445 4.925 4.480 -0.000 0.000 0.229 161 M C -0.546 175.861 176.300 0.179 0.000 0.984 161 M CA -0.620 54.705 55.300 0.041 0.000 1.016 161 M CB 1.525 34.158 32.600 0.055 0.000 2.379 161 M HN 0.595 nan 8.290 nan 0.000 0.459 162 A N 2.046 124.984 122.820 0.196 0.000 6.182 162 A HA 0.255 4.575 4.320 -0.000 0.000 0.285 162 A C 0.674 178.319 177.584 0.101 0.000 1.979 162 A CA 1.193 53.300 52.037 0.116 0.000 0.740 162 A CB -2.159 16.888 19.000 0.078 0.000 1.172 162 A HN 3.136 nan 8.150 nan 0.000 0.388 163 G N -2.555 106.258 108.800 0.022 0.000 2.911 163 G HA2 0.483 4.443 3.960 -0.000 0.000 0.686 163 G HA3 0.483 4.443 3.960 -0.000 0.000 0.686 163 G C -0.433 174.406 174.900 -0.102 0.000 1.136 163 G CA 0.809 45.903 45.100 -0.011 0.000 0.764 163 G HN 2.515 nan 8.290 nan 0.000 0.626 164 Q N 1.274 121.014 119.800 -0.100 0.000 3.042 164 Q HA 0.163 4.503 4.340 -0.000 0.000 0.358 164 Q C 0.559 176.426 176.000 -0.220 0.000 1.064 164 Q CA 1.250 56.961 55.803 -0.153 0.000 1.188 164 Q CB 0.091 28.767 28.738 -0.103 0.000 0.967 164 Q HN 0.919 nan 8.270 nan 0.000 0.414 165 M N 4.780 124.186 119.600 -0.323 0.000 2.268 165 M HA 0.593 5.073 4.480 -0.000 0.000 0.344 165 M C 0.083 176.198 176.300 -0.309 0.000 1.106 165 M CA 0.816 55.901 55.300 -0.359 0.000 1.010 165 M CB 0.851 33.178 32.600 -0.455 0.000 1.649 165 M HN 0.897 nan 8.290 nan 0.000 0.443 166 G N 3.886 112.545 108.800 -0.235 0.000 2.710 166 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.668 166 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.668 166 G C -0.498 174.325 174.900 -0.128 0.000 1.320 166 G CA -0.145 44.852 45.100 -0.172 0.000 0.860 166 G HN 1.378 nan 8.290 nan 0.000 0.538 167 N N -0.364 118.281 118.700 -0.092 0.000 2.648 167 N HA -0.080 4.660 4.740 -0.000 0.000 0.265 167 N C -0.135 175.340 175.510 -0.058 0.000 1.100 167 N CA 2.744 55.755 53.050 -0.064 0.000 0.715 167 N CB -0.921 37.529 38.487 -0.062 0.000 0.881 167 N HN 1.367 nan 8.380 nan 0.000 0.548 168 E N -0.694 119.474 120.200 -0.053 0.000 2.401 168 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 168 E C 0.237 176.815 176.600 -0.036 0.000 1.039 168 E CA -1.088 55.285 56.400 -0.044 0.000 0.814 168 E CB 0.749 30.413 29.700 -0.059 0.000 1.275 168 E HN 0.053 nan 8.360 nan 0.000 0.448 169 R N 0.289 120.774 120.500 -0.025 0.000 2.474 169 R HA -0.211 4.129 4.340 -0.000 0.000 0.204 169 R C 0.662 176.946 176.300 -0.028 0.000 1.005 169 R CA 2.850 58.938 56.100 -0.021 0.000 0.764 169 R CB -1.395 28.895 30.300 -0.017 0.000 0.800 169 R HN 1.119 nan 8.270 nan 0.000 0.419 170 V N -1.894 118.002 119.914 -0.030 0.000 3.636 170 V HA -0.251 3.869 4.120 -0.000 0.000 0.518 170 V C -0.161 175.916 176.094 -0.028 0.000 0.682 170 V CA 1.433 63.713 62.300 -0.032 0.000 2.073 170 V CB -0.874 30.925 31.823 -0.041 0.000 2.488 170 V HN 0.796 nan 8.190 nan 0.000 0.513 171 T N 2.873 117.412 114.554 -0.026 0.000 2.765 171 T HA 0.871 5.221 4.350 -0.000 0.000 0.251 171 T C 0.542 175.226 174.700 -0.027 0.000 1.027 171 T CA 0.632 62.716 62.100 -0.025 0.000 1.030 171 T CB 1.627 70.483 68.868 -0.021 0.000 1.935 171 T HN 1.754 nan 8.240 nan 0.000 0.563 172 V N -0.927 118.971 119.914 -0.027 0.000 3.417 172 V HA 0.317 4.437 4.120 -0.000 0.000 0.196 172 V C -0.630 175.447 176.094 -0.028 0.000 1.508 172 V CA 0.103 62.386 62.300 -0.027 0.000 1.178 172 V CB -0.379 31.425 31.823 -0.031 0.000 1.135 172 V HN 1.012 nan 8.190 nan 0.000 0.526 173 Q N 0.136 119.916 119.800 -0.033 0.000 2.696 173 Q HA -0.138 4.202 4.340 -0.000 0.000 0.031 173 Q C 0.393 176.368 176.000 -0.041 0.000 1.551 173 Q CA 0.629 56.410 55.803 -0.036 0.000 0.218 173 Q CB -0.909 27.813 28.738 -0.026 0.000 3.220 173 Q HN 0.736 nan 8.270 nan 0.000 0.312 174 S N -0.607 115.065 115.700 -0.047 0.000 3.961 174 S HA -0.249 4.221 4.470 -0.000 0.000 0.627 174 S C -0.598 173.967 174.600 -0.058 0.000 2.148 174 S CA 0.949 59.120 58.200 -0.047 0.000 4.099 174 S CB -0.770 62.410 63.200 -0.033 0.000 0.219 174 S HN 1.478 nan 8.310 nan 0.000 0.744 175 L N 0.693 121.889 121.223 -0.046 0.000 2.629 175 L HA -0.103 4.237 4.340 -0.000 0.000 0.595 175 L C -0.806 176.032 176.870 -0.053 0.000 1.000 175 L CA 0.391 55.202 54.840 -0.048 0.000 1.304 175 L CB -0.688 41.337 42.059 -0.056 0.000 1.841 175 L HN 0.693 nan 8.230 nan 0.000 0.901 176 D N 3.549 123.926 120.400 -0.039 0.000 2.412 176 D HA 0.199 4.839 4.640 -0.000 0.000 0.257 176 D C 0.277 176.553 176.300 -0.039 0.000 1.217 176 D CA -0.044 53.934 54.000 -0.036 0.000 0.897 176 D CB 1.021 41.808 40.800 -0.022 0.000 1.132 176 D HN 0.178 nan 8.370 nan 0.000 0.493 177 V N 4.010 123.894 119.914 -0.048 0.000 2.409 177 V HA -0.060 4.060 4.120 -0.000 0.000 0.270 177 V C 1.762 177.842 176.094 -0.022 0.000 1.019 177 V CA -0.301 61.972 62.300 -0.044 0.000 1.066 177 V CB 0.474 32.264 31.823 -0.056 0.000 1.021 177 V HN 0.333 nan 8.190 nan 0.000 0.476 178 V N 5.008 124.911 119.914 -0.017 0.000 2.227 178 V HA -0.035 4.085 4.120 -0.000 0.000 0.238 178 V C 1.099 177.192 176.094 -0.002 0.000 1.039 178 V CA 1.429 63.724 62.300 -0.009 0.000 0.990 178 V CB -0.342 31.474 31.823 -0.011 0.000 0.635 178 V HN 0.834 nan 8.190 nan 0.000 0.453 179 R N -0.866 119.634 120.500 0.000 0.000 2.744 179 R HA 0.584 4.924 4.340 -0.000 0.000 0.279 179 R C -1.389 174.921 176.300 0.018 0.000 0.977 179 R CA -0.512 55.592 56.100 0.007 0.000 0.906 179 R CB 2.448 32.748 30.300 0.002 0.000 1.197 179 R HN 0.153 nan 8.270 nan 0.000 0.463 180 V N 1.177 121.106 119.914 0.026 0.000 2.737 180 V HA 0.041 4.161 4.120 -0.000 0.000 0.320 180 V C 0.031 176.138 176.094 0.022 0.000 1.174 180 V CA -0.464 61.860 62.300 0.041 0.000 1.355 180 V CB 0.358 32.223 31.823 0.070 0.000 1.558 180 V HN 0.679 nan 8.190 nan 0.000 0.618 181 D N 2.665 123.073 120.400 0.012 0.000 2.356 181 D HA 0.206 4.846 4.640 -0.000 0.000 0.272 181 D C 0.769 177.069 176.300 0.000 0.000 1.337 181 D CA 0.536 54.538 54.000 0.004 0.000 0.970 181 D CB 1.316 42.117 40.800 0.001 0.000 1.092 181 D HN 0.504 nan 8.370 nan 0.000 0.516 182 A N 4.135 126.952 122.820 -0.004 0.000 2.662 182 A HA 0.099 4.419 4.320 -0.000 0.000 0.234 182 A C 0.630 178.208 177.584 -0.010 0.000 1.851 182 A CA 0.498 52.528 52.037 -0.012 0.000 0.877 182 A CB -0.262 18.726 19.000 -0.019 0.000 1.697 182 A HN 0.647 nan 8.150 nan 0.000 0.700 183 E N -1.570 118.623 120.200 -0.012 0.000 2.170 183 E HA -0.273 4.077 4.350 -0.000 0.000 0.214 183 E C 0.206 176.803 176.600 -0.006 0.000 1.344 183 E CA 1.608 58.003 56.400 -0.008 0.000 0.714 183 E CB -1.898 27.798 29.700 -0.006 0.000 1.112 183 E HN 0.877 nan 8.360 nan 0.000 0.350 184 R N -1.016 119.480 120.500 -0.006 0.000 2.399 184 R HA 0.058 4.398 4.340 -0.000 0.000 0.084 184 R C -0.715 175.583 176.300 -0.004 0.000 0.516 184 R CA -0.156 55.941 56.100 -0.004 0.000 0.771 184 R CB -0.805 29.493 30.300 -0.004 0.000 1.035 184 R HN 0.058 nan 8.270 nan 0.000 0.539 185 N N 0.911 119.607 118.700 -0.007 0.000 2.586 185 N HA -0.199 4.541 4.740 -0.000 0.000 0.282 185 N C -1.382 174.125 175.510 -0.004 0.000 1.171 185 N CA 1.513 54.558 53.050 -0.008 0.000 0.733 185 N CB -0.385 38.100 38.487 -0.004 0.000 0.910 185 N HN 0.381 nan 8.380 nan 0.000 0.548 186 L N 1.131 122.353 121.223 -0.001 0.000 2.518 186 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 186 L C -1.556 175.323 176.870 0.015 0.000 0.980 186 L CA -0.845 53.997 54.840 0.004 0.000 0.837 186 L CB 1.994 44.053 42.059 -0.001 0.000 1.410 186 L HN 0.268 nan 8.230 nan 0.000 0.410 187 L N 3.620 124.855 121.223 0.019 0.000 2.526 187 L HA 0.641 4.981 4.340 -0.000 0.000 0.263 187 L C -2.177 174.702 176.870 0.014 0.000 0.943 187 L CA -0.272 54.588 54.840 0.034 0.000 0.859 187 L CB 2.024 44.126 42.059 0.072 0.000 1.313 187 L HN 0.451 nan 8.230 nan 0.000 0.406 188 L N 5.976 127.203 121.223 0.007 0.000 2.319 188 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 188 L C -0.053 176.808 176.870 -0.015 0.000 1.005 188 L CA -0.987 53.848 54.840 -0.008 0.000 0.828 188 L CB 1.761 43.813 42.059 -0.012 0.000 1.227 188 L HN 0.602 nan 8.230 nan 0.000 0.415 189 V N 0.077 119.977 119.914 -0.023 0.000 3.211 189 V HA 0.495 4.615 4.120 -0.000 0.000 0.319 189 V C 1.239 177.316 176.094 -0.028 0.000 1.096 189 V CA -0.792 61.488 62.300 -0.034 0.000 1.029 189 V CB 1.779 33.576 31.823 -0.043 0.000 1.137 189 V HN 0.613 nan 8.190 nan 0.000 0.453 190 K N 1.022 121.404 120.400 -0.030 0.000 2.001 190 K HA 0.099 4.419 4.320 -0.000 0.000 0.214 190 K C 0.758 177.347 176.600 -0.019 0.000 1.050 190 K CA 1.876 58.150 56.287 -0.022 0.000 0.934 190 K CB -0.754 31.732 32.500 -0.022 0.000 0.718 190 K HN 1.488 nan 8.250 nan 0.000 0.443 191 G N -3.142 105.645 108.800 -0.021 0.000 2.352 191 G HA2 0.414 4.374 3.960 -0.000 0.000 0.303 191 G HA3 0.414 4.374 3.960 -0.000 0.000 0.303 191 G C -1.330 173.560 174.900 -0.018 0.000 1.593 191 G CA 0.106 45.195 45.100 -0.018 0.000 0.963 191 G HN 0.694 nan 8.290 nan 0.000 0.685 192 A N -1.498 121.312 122.820 -0.017 0.000 2.171 192 A HA 0.395 4.715 4.320 -0.000 0.000 0.261 192 A C 0.624 178.196 177.584 -0.020 0.000 1.376 192 A CA 1.126 53.154 52.037 -0.016 0.000 0.712 192 A CB -1.921 17.072 19.000 -0.013 0.000 1.171 192 A HN 2.555 nan 8.150 nan 0.000 0.312 193 V N 0.255 120.156 119.914 -0.022 0.000 2.769 193 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 193 V C -1.344 174.736 176.094 -0.024 0.000 1.058 193 V CA -1.645 60.640 62.300 -0.026 0.000 0.952 193 V CB 1.685 33.491 31.823 -0.028 0.000 1.019 193 V HN 0.786 nan 8.190 nan 0.000 0.445 194 P HA 0.317 nan 4.420 nan 0.000 0.274 194 P C 0.477 177.763 177.300 -0.025 0.000 1.264 194 P CA 1.400 64.484 63.100 -0.027 0.000 0.795 194 P CB 0.048 31.730 31.700 -0.030 0.000 1.064 195 G N -1.137 107.649 108.800 -0.023 0.000 2.901 195 G HA2 0.140 4.100 3.960 -0.000 0.000 0.654 195 G HA3 0.140 4.100 3.960 -0.000 0.000 0.654 195 G C -0.223 174.669 174.900 -0.014 0.000 1.550 195 G CA -0.207 44.882 45.100 -0.018 0.000 0.978 195 G HN 0.710 nan 8.290 nan 0.000 0.566 196 A N 0.039 122.853 122.820 -0.009 0.000 2.263 196 A HA 0.987 5.307 4.320 -0.000 0.000 0.318 196 A C 1.151 178.732 177.584 -0.005 0.000 1.111 196 A CA 0.681 52.714 52.037 -0.006 0.000 0.901 196 A CB 0.286 19.285 19.000 -0.002 0.000 1.280 196 A HN 2.449 nan 8.150 nan 0.000 0.503 197 T N -0.938 113.614 114.554 -0.003 0.000 2.866 197 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 197 T C 0.891 175.592 174.700 0.002 0.000 1.005 197 T CA 0.576 62.675 62.100 -0.002 0.000 1.162 197 T CB -0.120 68.748 68.868 -0.001 0.000 0.968 197 T HN 2.415 nan 8.240 nan 0.000 0.530 198 G N 2.160 110.961 108.800 0.002 0.000 2.414 198 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.256 198 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.256 198 G C -0.079 174.828 174.900 0.012 0.000 1.128 198 G CA -0.266 44.839 45.100 0.009 0.000 0.944 198 G HN 1.006 nan 8.290 nan 0.000 0.500 199 S N -0.191 115.511 115.700 0.003 0.000 2.538 199 S HA 0.507 4.977 4.470 -0.000 0.000 0.288 199 S C -0.619 173.971 174.600 -0.016 0.000 1.108 199 S CA -0.809 57.394 58.200 0.005 0.000 0.971 199 S CB 1.514 64.713 63.200 -0.002 0.000 1.041 199 S HN 0.291 nan 8.310 nan 0.000 0.483 200 D N 2.990 123.387 120.400 -0.005 0.000 2.346 200 D HA 0.308 4.948 4.640 -0.000 0.000 0.267 200 D C -0.542 175.668 176.300 -0.149 0.000 1.320 200 D CA 0.197 54.144 54.000 -0.089 0.000 0.951 200 D CB -0.249 40.565 40.800 0.023 0.000 1.079 200 D HN 0.171 nan 8.370 nan 0.000 0.509 201 L N 1.368 122.488 121.223 -0.172 0.000 2.334 201 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 201 L C -0.077 176.686 176.870 -0.178 0.000 1.014 201 L CA -1.017 53.739 54.840 -0.140 0.000 0.815 201 L CB 0.911 42.923 42.059 -0.077 0.000 1.268 201 L HN 0.071 nan 8.230 nan 0.000 0.428 202 I N 2.830 123.320 120.570 -0.134 0.000 2.310 202 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 202 I C -0.022 176.117 176.117 0.037 0.000 1.073 202 I CA -0.207 61.057 61.300 -0.060 0.000 1.216 202 I CB 1.325 39.275 38.000 -0.085 0.000 1.415 202 I HN 0.431 nan 8.210 nan 0.000 0.480 203 V N 8.105 128.067 119.914 0.080 0.000 2.498 203 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 203 V C -0.291 175.872 176.094 0.115 0.000 1.048 203 V CA -0.014 62.319 62.300 0.055 0.000 0.967 203 V CB 0.734 32.595 31.823 0.063 0.000 0.988 203 V HN 0.832 nan 8.190 nan 0.000 0.473 204 K N 6.315 126.673 120.400 -0.071 0.000 2.568 204 K HA 0.555 4.875 4.320 -0.000 0.000 0.273 204 K C -3.149 173.298 176.600 -0.256 0.000 0.951 204 K CA -1.930 54.309 56.287 -0.080 0.000 0.854 204 K CB 1.846 34.438 32.500 0.154 0.000 1.424 204 K HN 0.331 nan 8.250 nan 0.000 0.427 205 P HA -0.112 nan 4.420 nan 0.000 0.261 205 P C -0.116 177.120 177.300 -0.107 0.000 1.183 205 P CA 0.339 63.312 63.100 -0.210 0.000 0.761 205 P CB 0.334 31.976 31.700 -0.096 0.000 0.785 206 A N 4.448 127.202 122.820 -0.110 0.000 2.581 206 A HA -0.004 4.316 4.320 -0.000 0.000 0.257 206 A C 1.750 179.312 177.584 -0.036 0.000 1.022 206 A CA 0.353 52.350 52.037 -0.066 0.000 0.812 206 A CB -0.610 18.352 19.000 -0.062 0.000 0.918 206 A HN 0.535 nan 8.150 nan 0.000 0.516 207 V N 1.694 121.595 119.914 -0.021 0.000 2.332 207 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 207 V C 1.134 177.224 176.094 -0.007 0.000 1.055 207 V CA 1.769 64.066 62.300 -0.005 0.000 1.038 207 V CB -1.105 30.719 31.823 0.003 0.000 0.651 207 V HN 0.721 nan 8.190 nan 0.000 0.450 208 K N 0.780 121.174 120.400 -0.011 0.000 2.276 208 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 208 K C 0.714 177.307 176.600 -0.012 0.000 1.001 208 K CA 0.139 56.421 56.287 -0.010 0.000 0.927 208 K CB 0.726 33.219 32.500 -0.011 0.000 0.969 208 K HN 0.556 nan 8.250 nan 0.000 0.490 209 A N 0.000 122.815 122.820 -0.008 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 209 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486