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 2et1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDPDPLQDFc VADLDGKAVS VNGHTcKPMS EAGDDFLFSS KLTKAGNTST DATA SEQUENCE PNGSAVTELD VAEWPGTNTL GVSMNRVDFA PGGTNPPHIH PRATEIGMVM DATA SEQUENCE KGELLVGILG SLDSGNKLYS RVVRAGETFV IPRGLMHFQF NVGKTEAYMV DATA SEQUENCE VSFNSQNPGI VFVPLTLFGS DPPIPTPVLT KALRVEAGVV ELLKSKFAGG DATA SEQUENCE S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 D N 2.658 123.057 120.400 -0.002 0.000 2.548 2 D HA 0.286 4.927 4.640 0.001 0.000 0.231 2 D C -2.063 174.230 176.300 -0.012 0.000 1.142 2 D CA -0.001 53.995 54.000 -0.008 0.000 0.866 2 D CB 0.030 40.826 40.800 -0.007 0.000 1.190 2 D HN 0.430 nan 8.370 nan 0.000 0.469 3 P HA 0.006 nan 4.420 nan 0.000 0.264 3 P C -0.426 176.862 177.300 -0.020 0.000 1.183 3 P CA 0.075 63.165 63.100 -0.017 0.000 0.763 3 P CB 0.461 32.150 31.700 -0.019 0.000 0.807 4 D N 3.128 123.515 120.400 -0.022 0.000 2.368 4 D HA 0.133 4.774 4.640 0.001 0.000 0.240 4 D C -1.786 174.496 176.300 -0.031 0.000 1.169 4 D CA -0.773 53.211 54.000 -0.027 0.000 0.906 4 D CB -0.459 40.325 40.800 -0.027 0.000 1.187 4 D HN 0.308 nan 8.370 nan 0.000 0.435 5 P HA 0.145 nan 4.420 nan 0.000 0.274 5 P C -0.058 177.213 177.300 -0.048 0.000 1.231 5 P CA -0.202 62.871 63.100 -0.044 0.000 0.790 5 P CB 0.865 32.531 31.700 -0.057 0.000 0.951 6 L N 0.134 121.328 121.223 -0.047 0.000 2.808 6 L HA 0.163 4.504 4.340 0.001 0.000 0.246 6 L C 0.873 177.709 176.870 -0.057 0.000 1.153 6 L CA 0.025 54.838 54.840 -0.046 0.000 0.956 6 L CB -0.053 41.986 42.059 -0.034 0.000 1.270 6 L HN 0.492 nan 8.230 nan 0.000 0.528 7 Q N -2.423 117.330 119.800 -0.078 0.000 2.782 7 Q HA 0.164 4.504 4.340 0.001 0.000 0.308 7 Q C -0.806 175.081 176.000 -0.188 0.000 0.883 7 Q CA -0.605 55.133 55.803 -0.109 0.000 0.755 7 Q CB 0.843 29.534 28.738 -0.078 0.000 1.454 7 Q HN -0.194 nan 8.270 nan 0.000 0.452 8 D N 0.145 120.354 120.400 -0.318 0.000 2.084 8 D HA 0.129 4.770 4.640 0.001 0.000 0.194 8 D C 0.036 175.905 176.300 -0.717 0.000 0.990 8 D CA 1.716 55.305 54.000 -0.684 0.000 0.826 8 D CB 0.048 40.160 40.800 -1.147 0.000 0.971 8 D HN 0.349 nan 8.370 nan 0.000 0.453 9 F N -1.740 118.208 119.950 -0.002 0.000 2.599 9 F HA 0.451 4.978 4.527 0.001 0.000 0.311 9 F C -0.401 175.339 175.800 -0.100 0.000 1.076 9 F CA -1.169 56.813 58.000 -0.029 0.000 0.937 9 F CB 2.267 41.260 39.000 -0.012 0.000 1.282 9 F HN -0.292 nan 8.300 nan 0.000 0.460 10 c N 2.910 121.544 118.600 0.056 0.000 3.238 10 c HA 0.426 4.996 4.570 0.001 0.000 0.308 10 c C -0.782 173.266 174.090 -0.070 0.000 0.971 10 c CA -0.564 55.749 56.329 -0.026 0.000 1.207 10 c CB -0.714 41.790 42.510 -0.010 0.000 1.696 10 c HN 0.619 nan 8.230 nan 0.000 0.609 11 V N 3.839 123.649 119.914 -0.173 0.000 2.585 11 V HA 0.320 4.440 4.120 0.001 0.000 0.296 11 V C 1.227 177.267 176.094 -0.090 0.000 1.035 11 V CA 0.527 62.726 62.300 -0.169 0.000 1.084 11 V CB 0.760 32.401 31.823 -0.303 0.000 0.953 11 V HN 0.911 nan 8.190 nan 0.000 0.483 12 A N 3.986 126.767 122.820 -0.066 0.000 2.546 12 A HA 0.161 4.481 4.320 0.001 0.000 0.243 12 A C 0.347 177.888 177.584 -0.072 0.000 1.063 12 A CA -0.081 51.913 52.037 -0.070 0.000 0.757 12 A CB -0.070 18.815 19.000 -0.193 0.000 0.991 12 A HN 0.887 nan 8.150 nan 0.000 0.503 13 D N 2.532 122.912 120.400 -0.034 0.000 2.380 13 D HA 0.311 4.952 4.640 0.001 0.000 0.230 13 D C 0.370 176.656 176.300 -0.024 0.000 1.154 13 D CA -0.066 53.921 54.000 -0.022 0.000 0.859 13 D CB 0.405 41.206 40.800 0.002 0.000 1.045 13 D HN 0.410 nan 8.370 nan 0.000 0.495 14 L N 2.753 123.948 121.223 -0.048 0.000 2.628 14 L HA 0.155 4.496 4.340 0.001 0.000 0.229 14 L C 1.139 178.009 176.870 -0.001 0.000 1.137 14 L CA -0.234 54.575 54.840 -0.051 0.000 0.909 14 L CB -0.033 41.975 42.059 -0.085 0.000 1.137 14 L HN 0.410 nan 8.230 nan 0.000 0.470 15 D N 0.771 121.176 120.400 0.008 0.000 2.488 15 D HA -0.055 4.586 4.640 0.001 0.000 0.238 15 D C 1.193 177.509 176.300 0.026 0.000 1.138 15 D CA 0.585 54.594 54.000 0.015 0.000 0.873 15 D CB 1.972 42.780 40.800 0.012 0.000 1.183 15 D HN 0.206 nan 8.370 nan 0.000 0.458 16 G N 3.724 112.538 108.800 0.023 0.000 2.462 16 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 16 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 16 G C 1.230 176.146 174.900 0.026 0.000 1.121 16 G CA 0.512 45.629 45.100 0.027 0.000 0.758 16 G HN 0.424 nan 8.290 nan 0.000 0.559 17 K N 0.512 120.925 120.400 0.021 0.000 2.372 17 K HA 0.419 4.740 4.320 0.001 0.000 0.200 17 K C 1.005 177.617 176.600 0.019 0.000 1.022 17 K CA -0.068 56.230 56.287 0.018 0.000 1.125 17 K CB 0.385 32.893 32.500 0.013 0.000 0.855 17 K HN 0.272 nan 8.250 nan 0.000 0.524 18 A N 1.215 124.051 122.820 0.026 0.000 2.425 18 A HA 0.144 4.464 4.320 0.001 0.000 0.242 18 A C 0.461 178.061 177.584 0.027 0.000 1.077 18 A CA -0.291 51.763 52.037 0.028 0.000 0.781 18 A CB 0.366 19.389 19.000 0.039 0.000 1.020 18 A HN 0.074 nan 8.150 nan 0.000 0.494 19 V N 2.113 122.039 119.914 0.020 0.000 2.901 19 V HA 0.289 4.410 4.120 0.001 0.000 0.307 19 V C 0.808 176.911 176.094 0.015 0.000 1.084 19 V CA 0.947 63.255 62.300 0.013 0.000 1.184 19 V CB 1.286 33.113 31.823 0.008 0.000 0.941 19 V HN 1.078 nan 8.190 nan 0.000 0.493 20 S N 4.834 120.536 115.700 0.003 0.000 2.451 20 S HA 0.767 5.238 4.470 0.001 0.000 0.301 20 S C -0.678 173.906 174.600 -0.027 0.000 1.116 20 S CA -0.046 58.146 58.200 -0.012 0.000 1.093 20 S CB 1.089 64.281 63.200 -0.014 0.000 1.017 20 S HN 1.471 nan 8.310 nan 0.000 0.482 21 V N 2.498 122.381 119.914 -0.051 0.000 3.182 21 V HA 0.653 4.773 4.120 0.001 0.000 0.308 21 V C -0.264 175.777 176.094 -0.089 0.000 1.240 21 V CA -1.489 60.779 62.300 -0.054 0.000 1.063 21 V CB 1.338 33.140 31.823 -0.036 0.000 1.076 21 V HN 0.783 nan 8.190 nan 0.000 0.446 22 N N 1.135 119.792 118.700 -0.071 0.000 2.365 22 N HA 0.437 5.178 4.740 0.001 0.000 0.265 22 N C 0.698 176.142 175.510 -0.111 0.000 1.288 22 N CA 2.379 55.380 53.050 -0.083 0.000 0.869 22 N CB 0.157 38.612 38.487 -0.053 0.000 1.071 22 N HN 1.741 nan 8.380 nan 0.000 0.480 23 G N 2.731 111.425 108.800 -0.178 0.000 2.552 23 G HA2 -0.211 3.750 3.960 0.001 0.000 0.267 23 G HA3 -0.211 3.750 3.960 0.001 0.000 0.267 23 G C -1.000 173.586 174.900 -0.524 0.000 1.174 23 G CA -0.007 44.951 45.100 -0.237 0.000 0.955 23 G HN 0.795 nan 8.290 nan 0.000 0.546 24 H N 0.606 119.670 119.070 -0.011 0.000 2.996 24 H HA 0.539 5.096 4.556 0.001 0.000 0.368 24 H C 0.526 175.846 175.328 -0.013 0.000 1.185 24 H CA 0.143 56.186 56.048 -0.009 0.000 1.160 24 H CB 1.345 31.103 29.762 -0.006 0.000 1.820 24 H HN 0.992 nan 8.280 nan 0.000 0.547 25 T N -0.585 114.034 114.554 0.109 0.000 2.734 25 T HA 0.270 4.621 4.350 0.001 0.000 0.314 25 T C 0.643 175.374 174.700 0.051 0.000 1.057 25 T CA -0.390 61.744 62.100 0.057 0.000 1.047 25 T CB 0.154 69.044 68.868 0.037 0.000 0.991 25 T HN 0.503 nan 8.240 nan 0.000 0.540 26 c N 1.747 120.356 118.600 0.015 0.000 2.493 26 c HA 0.611 5.182 4.570 0.001 0.000 0.326 26 c C 0.483 174.558 174.090 -0.025 0.000 1.200 26 c CA -1.311 55.012 56.329 -0.011 0.000 1.739 26 c CB 1.191 43.688 42.510 -0.023 0.000 2.300 26 c HN 0.823 nan 8.230 nan 0.000 0.500 27 K N 1.850 122.220 120.400 -0.049 0.000 2.436 27 K HA 0.205 4.525 4.320 0.001 0.000 0.275 27 K C -2.341 174.226 176.600 -0.055 0.000 0.999 27 K CA -1.087 55.169 56.287 -0.052 0.000 0.980 27 K CB -0.144 32.312 32.500 -0.073 0.000 0.919 27 K HN 0.424 nan 8.250 nan 0.000 0.484 28 P HA 0.018 nan 4.420 nan 0.000 0.264 28 P C 0.996 178.267 177.300 -0.048 0.000 1.183 28 P CA -0.047 63.034 63.100 -0.031 0.000 0.763 28 P CB 0.407 32.097 31.700 -0.017 0.000 0.807 29 M N 1.909 121.484 119.600 -0.041 0.000 2.202 29 M HA -0.149 4.332 4.480 0.001 0.000 0.262 29 M C 1.890 178.174 176.300 -0.026 0.000 1.063 29 M CA 2.026 57.296 55.300 -0.051 0.000 1.097 29 M CB -1.866 30.738 32.600 0.005 0.000 1.382 29 M HN 0.469 nan 8.290 nan 0.000 0.413 30 S N -0.064 115.632 115.700 -0.007 0.000 2.440 30 S HA -0.172 4.299 4.470 0.001 0.000 0.240 30 S C 1.402 176.003 174.600 0.002 0.000 1.014 30 S CA 1.306 59.509 58.200 0.005 0.000 0.980 30 S CB -0.534 62.670 63.200 0.006 0.000 0.775 30 S HN 0.642 nan 8.310 nan 0.000 0.499 31 E N 0.364 120.556 120.200 -0.013 0.000 2.476 31 E HA 0.404 4.755 4.350 0.001 0.000 0.196 31 E C 1.684 178.278 176.600 -0.011 0.000 1.029 31 E CA 0.319 56.714 56.400 -0.009 0.000 0.896 31 E CB 0.267 29.959 29.700 -0.013 0.000 1.012 31 E HN 0.681 nan 8.360 nan 0.000 0.475 32 A N 1.207 124.011 122.820 -0.026 0.000 1.984 32 A HA 0.356 4.677 4.320 0.001 0.000 0.214 32 A C 1.418 179.083 177.584 0.135 0.000 1.173 32 A CA 0.867 52.883 52.037 -0.035 0.000 0.673 32 A CB -0.318 18.506 19.000 -0.293 0.000 0.830 32 A HN 0.304 nan 8.150 nan 0.000 0.453 33 G N -0.390 108.487 108.800 0.128 0.000 2.601 33 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 33 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 33 G C 0.007 175.030 174.900 0.206 0.000 1.294 33 G CA 0.309 45.495 45.100 0.142 0.000 0.912 33 G HN 0.234 nan 8.290 nan 0.000 0.574 34 D N 0.462 120.932 120.400 0.116 0.000 2.366 34 D HA 0.128 4.769 4.640 0.001 0.000 0.205 34 D C 1.745 178.034 176.300 -0.020 0.000 1.022 34 D CA 1.234 55.253 54.000 0.032 0.000 0.868 34 D CB 0.072 40.879 40.800 0.012 0.000 0.953 34 D HN 0.563 nan 8.370 nan 0.000 0.514 35 D N 0.116 120.562 120.400 0.077 0.000 2.363 35 D HA -0.071 4.570 4.640 0.001 0.000 0.214 35 D C 1.546 177.955 176.300 0.182 0.000 1.093 35 D CA -0.293 53.799 54.000 0.153 0.000 0.837 35 D CB -0.796 40.078 40.800 0.123 0.000 0.948 35 D HN 0.253 nan 8.370 nan 0.000 0.507 36 F N -0.107 119.921 119.950 0.130 0.000 2.407 36 F HA 0.203 4.731 4.527 0.002 0.000 0.299 36 F C 1.494 177.380 175.800 0.142 0.000 1.097 36 F CA 0.213 58.284 58.000 0.119 0.000 1.422 36 F CB -0.691 38.316 39.000 0.012 0.000 1.067 36 F HN -0.111 nan 8.300 nan 0.000 0.539 37 L N -0.582 120.361 121.223 -0.467 0.000 2.627 37 L HA 0.174 4.515 4.340 0.001 0.000 0.233 37 L C -0.707 175.937 176.870 -0.377 0.000 1.144 37 L CA 0.035 54.576 54.840 -0.499 0.000 0.892 37 L CB -0.616 40.895 42.059 -0.914 0.000 1.039 37 L HN 0.060 nan 8.230 nan 0.000 0.442 38 F N -1.927 118.226 119.950 0.339 0.000 2.577 38 F HA 0.583 5.110 4.527 0.001 0.000 0.318 38 F C 0.229 175.979 175.800 -0.084 0.000 1.065 38 F CA -0.765 57.351 58.000 0.193 0.000 0.929 38 F CB 2.019 41.031 39.000 0.021 0.000 1.237 38 F HN -0.390 nan 8.300 nan 0.000 0.468 39 S N -0.447 115.117 115.700 -0.226 0.000 2.579 39 S HA 0.505 4.976 4.470 0.001 0.000 0.272 39 S C -0.278 174.151 174.600 -0.286 0.000 1.141 39 S CA -0.170 57.736 58.200 -0.490 0.000 0.843 39 S CB 1.534 64.014 63.200 -1.199 0.000 1.122 39 S HN 0.748 nan 8.310 nan 0.000 0.468 40 S N 1.911 117.481 115.700 -0.217 0.000 2.650 40 S HA 0.312 4.783 4.470 0.001 0.000 0.240 40 S C 0.796 175.313 174.600 -0.138 0.000 1.007 40 S CA -0.404 57.709 58.200 -0.144 0.000 0.984 40 S CB -0.074 63.069 63.200 -0.094 0.000 0.910 40 S HN 0.652 nan 8.310 nan 0.000 0.509 41 K N 1.143 121.434 120.400 -0.181 0.000 2.362 41 K HA 0.204 4.525 4.320 0.001 0.000 0.200 41 K C 0.954 177.501 176.600 -0.089 0.000 1.046 41 K CA 0.834 57.046 56.287 -0.125 0.000 0.952 41 K CB -0.263 32.161 32.500 -0.127 0.000 0.753 41 K HN 0.452 nan 8.250 nan 0.000 0.466 42 L N 0.894 122.062 121.223 -0.091 0.000 2.628 42 L HA 0.026 4.367 4.340 0.001 0.000 0.229 42 L C 1.920 178.758 176.870 -0.053 0.000 1.137 42 L CA 0.229 55.041 54.840 -0.047 0.000 0.909 42 L CB -0.378 41.676 42.059 -0.009 0.000 1.137 42 L HN 0.243 nan 8.230 nan 0.000 0.470 43 T N -2.968 111.547 114.554 -0.066 0.000 2.915 43 T HA -0.062 4.289 4.350 0.001 0.000 0.269 43 T C 0.872 175.519 174.700 -0.089 0.000 1.071 43 T CA 0.659 62.721 62.100 -0.064 0.000 1.132 43 T CB -0.053 68.781 68.868 -0.057 0.000 0.878 43 T HN 0.216 nan 8.240 nan 0.000 0.479 44 K N 1.087 121.432 120.400 -0.092 0.000 2.203 44 K HA 0.721 5.042 4.320 0.001 0.000 0.251 44 K C -0.590 175.934 176.600 -0.127 0.000 0.944 44 K CA -0.915 55.311 56.287 -0.102 0.000 0.829 44 K CB 1.980 34.437 32.500 -0.072 0.000 1.125 44 K HN 0.205 nan 8.250 nan 0.000 0.430 45 A N 1.618 124.348 122.820 -0.149 0.000 2.477 45 A HA 0.389 4.709 4.320 0.001 0.000 0.246 45 A C 0.520 178.052 177.584 -0.086 0.000 1.078 45 A CA 0.064 52.011 52.037 -0.151 0.000 0.770 45 A CB 0.065 18.976 19.000 -0.149 0.000 1.011 45 A HN 0.800 nan 8.150 nan 0.000 0.494 46 G N 0.583 109.341 108.800 -0.070 0.000 2.599 46 G HA2 0.320 4.281 3.960 0.001 0.000 0.264 46 G HA3 0.320 4.281 3.960 0.001 0.000 0.264 46 G C 0.120 174.993 174.900 -0.044 0.000 1.200 46 G CA -0.578 44.493 45.100 -0.048 0.000 0.896 46 G HN 0.924 nan 8.290 nan 0.000 0.536 47 N N -0.786 117.891 118.700 -0.038 0.000 2.402 47 N HA 0.157 4.898 4.740 0.001 0.000 0.252 47 N C 1.478 176.965 175.510 -0.038 0.000 1.118 47 N CA 0.044 53.074 53.050 -0.034 0.000 0.945 47 N CB 0.487 38.957 38.487 -0.029 0.000 1.147 47 N HN 0.455 nan 8.380 nan 0.000 0.495 48 T N -0.760 113.774 114.554 -0.033 0.000 3.129 48 T HA -0.057 4.294 4.350 0.001 0.000 0.251 48 T C 0.890 175.573 174.700 -0.029 0.000 1.117 48 T CA -0.297 61.781 62.100 -0.036 0.000 1.034 48 T CB -0.252 68.607 68.868 -0.015 0.000 0.968 48 T HN 0.359 nan 8.240 nan 0.000 0.526 49 S N 2.244 117.928 115.700 -0.027 0.000 4.139 49 S HA 0.387 4.858 4.470 0.001 0.000 0.215 49 S C 0.322 174.901 174.600 -0.034 0.000 1.390 49 S CA -0.623 57.562 58.200 -0.026 0.000 0.885 49 S CB -1.054 62.133 63.200 -0.021 0.000 1.560 49 S HN 0.644 nan 8.310 nan 0.000 0.449 50 T N -1.167 113.362 114.554 -0.041 0.000 2.916 50 T HA 0.616 4.966 4.350 0.001 0.000 0.292 50 T C -2.268 172.399 174.700 -0.055 0.000 1.064 50 T CA -1.856 60.212 62.100 -0.053 0.000 1.011 50 T CB 1.004 69.832 68.868 -0.067 0.000 1.152 50 T HN 0.025 nan 8.240 nan 0.000 0.510 51 P HA -0.059 nan 4.420 nan 0.000 0.216 51 P C 1.232 178.499 177.300 -0.055 0.000 1.150 51 P CA 0.907 63.959 63.100 -0.081 0.000 0.843 51 P CB -0.003 31.620 31.700 -0.128 0.000 0.787 52 N N -1.241 117.427 118.700 -0.053 0.000 2.331 52 N HA -0.030 4.710 4.740 0.001 0.000 0.180 52 N C 1.439 176.960 175.510 0.018 0.000 1.019 52 N CA 1.593 54.637 53.050 -0.011 0.000 0.881 52 N CB -0.655 37.806 38.487 -0.043 0.000 0.972 52 N HN 0.202 nan 8.380 nan 0.000 0.435 53 G N 0.178 108.972 108.800 -0.010 0.000 2.143 53 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 53 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 53 G C -0.053 174.839 174.900 -0.013 0.000 0.991 53 G CA 0.735 45.837 45.100 0.004 0.000 0.689 53 G HN 0.659 nan 8.290 nan 0.000 0.522 54 S N -1.572 114.076 115.700 -0.086 0.000 2.618 54 S HA 0.974 5.445 4.470 0.001 0.000 0.277 54 S C -0.460 174.027 174.600 -0.189 0.000 1.138 54 S CA 0.143 58.201 58.200 -0.236 0.000 0.844 54 S CB 2.492 65.414 63.200 -0.463 0.000 1.127 54 S HN 2.003 nan 8.310 nan 0.000 0.474 55 A N 0.919 123.611 122.820 -0.213 0.000 2.398 55 A HA 0.728 5.049 4.320 0.001 0.000 0.301 55 A C -1.164 176.367 177.584 -0.089 0.000 1.041 55 A CA -0.745 51.222 52.037 -0.116 0.000 0.711 55 A CB 1.556 20.510 19.000 -0.077 0.000 1.240 55 A HN 1.062 nan 8.150 nan 0.000 0.420 56 V N 2.207 122.111 119.914 -0.017 0.000 2.370 56 V HA 0.484 4.605 4.120 0.001 0.000 0.279 56 V C 0.093 176.222 176.094 0.057 0.000 1.029 56 V CA -0.232 62.098 62.300 0.050 0.000 0.870 56 V CB 1.415 33.316 31.823 0.129 0.000 0.984 56 V HN 0.876 nan 8.190 nan 0.000 0.451 57 T N 5.129 119.721 114.554 0.063 0.000 2.770 57 T HA 0.357 4.708 4.350 0.001 0.000 0.297 57 T C -0.133 174.621 174.700 0.090 0.000 0.997 57 T CA -0.402 61.731 62.100 0.056 0.000 0.949 57 T CB 0.543 69.427 68.868 0.028 0.000 0.941 57 T HN 0.697 nan 8.240 nan 0.000 0.457 58 E N 2.001 122.255 120.200 0.090 0.000 2.266 58 E HA 0.338 4.689 4.350 0.001 0.000 0.277 58 E C -0.575 176.096 176.600 0.118 0.000 1.018 58 E CA -0.725 55.744 56.400 0.115 0.000 0.840 58 E CB 1.186 30.944 29.700 0.098 0.000 1.082 58 E HN 0.214 nan 8.360 nan 0.000 0.395 59 L N 4.052 125.377 121.223 0.170 0.000 2.960 59 L HA 0.148 4.489 4.340 0.001 0.000 0.274 59 L C -0.821 176.223 176.870 0.290 0.000 1.327 59 L CA -0.239 54.737 54.840 0.227 0.000 0.860 59 L CB -0.082 42.114 42.059 0.229 0.000 1.239 59 L HN 0.462 nan 8.230 nan 0.000 0.551 60 D N -1.697 118.817 120.400 0.190 0.000 2.478 60 D HA 0.010 4.651 4.640 0.001 0.000 0.269 60 D C 1.376 177.766 176.300 0.151 0.000 1.232 60 D CA -0.369 53.715 54.000 0.140 0.000 1.059 60 D CB 0.609 41.445 40.800 0.059 0.000 1.104 60 D HN -0.095 nan 8.370 nan 0.000 0.566 61 V N -0.082 119.891 119.914 0.097 0.000 2.469 61 V HA -0.198 3.922 4.120 0.001 0.000 0.251 61 V C 2.256 178.363 176.094 0.022 0.000 1.064 61 V CA 2.618 64.956 62.300 0.063 0.000 1.066 61 V CB -1.037 30.825 31.823 0.066 0.000 0.667 61 V HN 0.692 nan 8.190 nan 0.000 0.461 62 A N -0.813 122.030 122.820 0.038 0.000 2.019 62 A HA -0.148 4.173 4.320 0.001 0.000 0.219 62 A C 2.077 179.687 177.584 0.042 0.000 1.164 62 A CA 1.761 53.804 52.037 0.011 0.000 0.644 62 A CB -0.268 18.760 19.000 0.046 0.000 0.805 62 A HN 0.635 nan 8.150 nan 0.000 0.449 63 E N -3.181 117.076 120.200 0.096 0.000 2.413 63 E HA 0.019 4.369 4.350 0.001 0.000 0.203 63 E C -0.353 176.360 176.600 0.189 0.000 0.957 63 E CA 0.059 56.525 56.400 0.109 0.000 0.950 63 E CB 0.307 30.065 29.700 0.096 0.000 0.957 63 E HN 0.676 nan 8.360 nan 0.000 0.497 64 W N 2.916 124.224 121.300 0.014 0.000 2.423 64 W HA 0.358 5.019 4.660 0.001 0.000 0.286 64 W C -2.415 174.115 176.519 0.019 0.000 1.001 64 W CA -3.001 54.361 57.345 0.028 0.000 1.643 64 W CB 0.981 30.465 29.460 0.041 0.000 1.593 64 W HN -0.123 nan 8.180 nan 0.000 0.403 65 P HA -0.110 nan 4.420 nan 0.000 0.219 65 P C 1.800 179.105 177.300 0.008 0.000 1.146 65 P CA 2.048 65.185 63.100 0.060 0.000 0.808 65 P CB 0.036 31.759 31.700 0.038 0.000 0.779 66 G N -0.166 108.660 108.800 0.044 0.000 2.498 66 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 66 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 66 G C 1.391 176.150 174.900 -0.235 0.000 1.119 66 G CA 1.425 46.513 45.100 -0.020 0.000 0.766 66 G HN 0.389 nan 8.290 nan 0.000 0.552 67 T N -1.384 112.927 114.554 -0.404 0.000 3.072 67 T HA -0.002 4.349 4.350 0.001 0.000 0.266 67 T C 1.144 175.760 174.700 -0.141 0.000 1.127 67 T CA 0.098 61.987 62.100 -0.351 0.000 1.107 67 T CB -0.217 68.449 68.868 -0.336 0.000 0.910 67 T HN 0.172 nan 8.240 nan 0.000 0.513 68 N N 2.596 121.250 118.700 -0.076 0.000 2.357 68 N HA 0.069 4.809 4.740 0.001 0.000 0.257 68 N C 1.119 176.620 175.510 -0.015 0.000 1.250 68 N CA 1.734 54.778 53.050 -0.010 0.000 0.862 68 N CB 0.088 38.581 38.487 0.010 0.000 1.066 68 N HN 0.557 nan 8.380 nan 0.000 0.468 69 T N -0.197 114.354 114.554 -0.005 0.000 7.013 69 T HA -0.255 4.096 4.350 0.001 0.000 0.288 69 T C 0.801 175.483 174.700 -0.029 0.000 2.146 69 T CA 1.428 63.519 62.100 -0.015 0.000 3.498 69 T CB -1.979 66.879 68.868 -0.016 0.000 1.517 69 T HN 0.397 nan 8.240 nan 0.000 1.113 70 L N 1.028 122.225 121.223 -0.043 0.000 2.529 70 L HA 0.482 4.822 4.340 0.001 0.000 0.223 70 L C 2.391 179.230 176.870 -0.051 0.000 1.113 70 L CA 0.618 55.425 54.840 -0.056 0.000 0.861 70 L CB -0.516 41.493 42.059 -0.084 0.000 1.012 70 L HN 0.844 nan 8.230 nan 0.000 0.461 71 G N 1.103 109.880 108.800 -0.038 0.000 2.132 71 G HA2 -0.226 3.735 3.960 0.001 0.000 0.234 71 G HA3 -0.226 3.735 3.960 0.001 0.000 0.234 71 G C 0.103 174.998 174.900 -0.009 0.000 0.989 71 G CA 0.185 45.273 45.100 -0.021 0.000 0.676 71 G HN 0.292 nan 8.290 nan 0.000 0.522 72 V N -2.962 116.939 119.914 -0.021 0.000 3.114 72 V HA 1.018 5.139 4.120 0.001 0.000 0.308 72 V C -0.134 175.975 176.094 0.025 0.000 1.168 72 V CA 0.172 62.475 62.300 0.006 0.000 1.015 72 V CB 1.810 33.616 31.823 -0.028 0.000 1.050 72 V HN 1.947 nan 8.190 nan 0.000 0.433 73 S N 2.165 117.943 115.700 0.129 0.000 2.636 73 S HA 0.858 5.329 4.470 0.001 0.000 0.268 73 S C -1.181 173.618 174.600 0.332 0.000 1.159 73 S CA -0.912 57.414 58.200 0.211 0.000 0.815 73 S CB 1.964 65.277 63.200 0.187 0.000 1.130 73 S HN 1.076 nan 8.310 nan 0.000 0.471 74 M N 1.139 120.960 119.600 0.368 0.000 2.484 74 M HA 0.474 4.955 4.480 0.001 0.000 0.289 74 M C -1.552 174.946 176.300 0.330 0.000 1.206 74 M CA -0.355 55.131 55.300 0.310 0.000 0.892 74 M CB 2.588 35.340 32.600 0.253 0.000 1.712 74 M HN 0.918 nan 8.290 nan 0.000 0.462 75 N N 0.680 119.570 118.700 0.317 0.000 2.312 75 N HA 0.618 5.359 4.740 0.001 0.000 0.296 75 N C -1.518 174.115 175.510 0.206 0.000 1.193 75 N CA -1.083 52.130 53.050 0.272 0.000 0.773 75 N CB 2.679 41.377 38.487 0.352 0.000 1.435 75 N HN 0.484 nan 8.380 nan 0.000 0.484 76 R N 1.216 121.821 120.500 0.175 0.000 2.589 76 R HA 0.624 4.965 4.340 0.001 0.000 0.293 76 R C -1.689 174.714 176.300 0.172 0.000 0.963 76 R CA -0.503 55.708 56.100 0.185 0.000 0.905 76 R CB 1.109 31.490 30.300 0.135 0.000 1.144 76 R HN 0.299 nan 8.270 nan 0.000 0.459 77 V N 3.852 123.897 119.914 0.219 0.000 2.577 77 V HA 0.334 4.455 4.120 0.001 0.000 0.303 77 V C -0.800 175.355 176.094 0.103 0.000 1.042 77 V CA -0.876 61.478 62.300 0.090 0.000 0.872 77 V CB 1.884 33.757 31.823 0.084 0.000 0.998 77 V HN 0.834 nan 8.190 nan 0.000 0.423 78 D N 3.549 123.905 120.400 -0.074 0.000 2.248 78 D HA 0.616 5.257 4.640 0.001 0.000 0.246 78 D C -1.222 174.979 176.300 -0.166 0.000 1.027 78 D CA -0.078 53.949 54.000 0.044 0.000 0.853 78 D CB 2.625 43.436 40.800 0.020 0.000 1.243 78 D HN 0.343 nan 8.370 nan 0.000 0.462 79 F N 0.722 120.727 119.950 0.092 0.000 2.518 79 F HA 0.430 4.958 4.527 0.002 0.000 0.323 79 F C 0.642 176.452 175.800 0.018 0.000 1.129 79 F CA -1.021 57.008 58.000 0.048 0.000 0.920 79 F CB 1.657 40.679 39.000 0.038 0.000 1.160 79 F HN 0.266 nan 8.300 nan 0.000 0.440 80 A N 3.916 126.825 122.820 0.147 0.000 2.406 80 A HA 0.487 4.808 4.320 0.001 0.000 0.243 80 A C -2.515 175.103 177.584 0.056 0.000 1.082 80 A CA -1.382 50.703 52.037 0.079 0.000 0.786 80 A CB -0.328 18.694 19.000 0.037 0.000 1.029 80 A HN 0.454 nan 8.150 nan 0.000 0.495 81 P HA 0.204 nan 4.420 nan 0.000 0.261 81 P C 0.948 178.198 177.300 -0.083 0.000 1.183 81 P CA 2.028 65.104 63.100 -0.040 0.000 0.761 81 P CB 0.435 32.122 31.700 -0.022 0.000 0.785 82 G N 2.211 110.882 108.800 -0.215 0.000 2.162 82 G HA2 -0.184 3.777 3.960 0.001 0.000 0.260 82 G HA3 -0.184 3.777 3.960 0.001 0.000 0.260 82 G C 0.627 175.362 174.900 -0.275 0.000 0.976 82 G CA -0.141 44.763 45.100 -0.326 0.000 0.655 82 G HN 0.879 nan 8.290 nan 0.000 0.533 83 G N -1.089 107.632 108.800 -0.131 0.000 2.539 83 G HA2 0.597 4.558 3.960 0.001 0.000 0.258 83 G HA3 0.597 4.558 3.960 0.001 0.000 0.258 83 G C -0.129 174.882 174.900 0.186 0.000 1.202 83 G CA 0.814 45.953 45.100 0.066 0.000 0.851 83 G HN 0.873 nan 8.290 nan 0.000 0.556 84 T N -0.418 114.322 114.554 0.310 0.000 2.876 84 T HA 0.389 4.740 4.350 0.001 0.000 0.289 84 T C -0.702 174.232 174.700 0.390 0.000 1.014 84 T CA -0.783 61.597 62.100 0.466 0.000 0.986 84 T CB 1.339 70.490 68.868 0.472 0.000 1.021 84 T HN 0.439 nan 8.240 nan 0.000 0.458 85 N N 4.974 124.003 118.700 0.547 0.000 2.500 85 N HA 0.420 5.161 4.740 0.001 0.000 0.236 85 N C -2.426 173.358 175.510 0.458 0.000 1.022 85 N CA -1.880 51.404 53.050 0.390 0.000 0.935 85 N CB 1.046 39.795 38.487 0.437 0.000 1.147 85 N HN 0.368 nan 8.380 nan 0.000 0.512 86 P HA 0.223 nan 4.420 nan 0.000 0.272 86 P C -2.680 174.885 177.300 0.441 0.000 1.240 86 P CA -1.292 62.019 63.100 0.351 0.000 0.791 86 P CB -0.341 31.514 31.700 0.258 0.000 0.978 87 P HA -0.085 nan 4.420 nan 0.000 0.255 87 P C -0.160 177.258 177.300 0.198 0.000 1.161 87 P CA 1.433 64.673 63.100 0.232 0.000 0.768 87 P CB -0.505 31.275 31.700 0.134 0.000 0.746 88 H N 2.764 121.767 119.070 -0.112 0.000 2.960 88 H HA 0.671 5.228 4.556 0.001 0.000 0.338 88 H C -1.194 173.934 175.328 -0.333 0.000 1.261 88 H CA -1.105 54.792 56.048 -0.252 0.000 1.136 88 H CB 1.218 30.742 29.762 -0.397 0.000 1.875 88 H HN 0.141 nan 8.280 nan 0.000 0.550 89 I N 1.299 121.701 120.570 -0.279 0.000 2.686 89 I HA 0.181 4.352 4.170 0.001 0.000 0.295 89 I C -0.798 175.141 176.117 -0.297 0.000 1.114 89 I CA -0.791 60.392 61.300 -0.196 0.000 1.038 89 I CB 2.487 40.447 38.000 -0.067 0.000 1.238 89 I HN 0.507 nan 8.210 nan 0.000 0.420 90 H N 6.128 125.290 119.070 0.153 0.000 2.623 90 H HA 0.227 4.784 4.556 0.001 0.000 0.299 90 H C -1.899 173.453 175.328 0.040 0.000 1.052 90 H CA -1.997 54.099 56.048 0.080 0.000 1.231 90 H CB 1.372 31.213 29.762 0.133 0.000 1.389 90 H HN 0.327 nan 8.280 nan 0.000 0.469 91 P HA -0.066 nan 4.420 nan 0.000 0.222 91 P C 0.615 177.945 177.300 0.050 0.000 1.147 91 P CA 0.965 64.094 63.100 0.048 0.000 0.790 91 P CB 0.522 32.232 31.700 0.017 0.000 0.780 92 R N -1.226 119.308 120.500 0.057 0.000 2.629 92 R HA 0.595 4.936 4.340 0.001 0.000 0.408 92 R C -0.067 176.261 176.300 0.046 0.000 1.057 92 R CA -0.115 56.005 56.100 0.034 0.000 1.119 92 R CB 1.247 31.551 30.300 0.007 0.000 1.403 92 R HN 0.059 nan 8.270 nan 0.000 0.576 93 A N -0.052 122.823 122.820 0.091 0.000 2.605 93 A HA 0.488 4.809 4.320 0.001 0.000 0.294 93 A C -0.649 177.029 177.584 0.157 0.000 1.062 93 A CA -0.580 51.526 52.037 0.116 0.000 0.682 93 A CB 1.401 20.480 19.000 0.132 0.000 1.278 93 A HN -0.007 nan 8.150 nan 0.000 0.410 94 T N 1.318 115.940 114.554 0.113 0.000 2.913 94 T HA 0.448 4.799 4.350 0.001 0.000 0.297 94 T C 0.008 174.758 174.700 0.084 0.000 1.029 94 T CA 0.132 62.278 62.100 0.077 0.000 1.104 94 T CB 0.787 69.665 68.868 0.017 0.000 0.964 94 T HN 0.640 nan 8.240 nan 0.000 0.532 95 E N 1.848 122.046 120.200 -0.003 0.000 2.212 95 E HA 0.613 4.964 4.350 0.001 0.000 0.268 95 E C -1.384 175.070 176.600 -0.244 0.000 0.902 95 E CA -0.740 55.529 56.400 -0.219 0.000 0.779 95 E CB 1.330 30.950 29.700 -0.133 0.000 1.172 95 E HN 0.541 nan 8.360 nan 0.000 0.409 96 I N 3.328 123.672 120.570 -0.377 0.000 2.478 96 I HA 0.602 4.773 4.170 0.001 0.000 0.287 96 I C -0.763 175.026 176.117 -0.545 0.000 1.042 96 I CA -0.367 60.701 61.300 -0.386 0.000 1.067 96 I CB 1.432 39.277 38.000 -0.258 0.000 1.233 96 I HN 0.614 nan 8.210 nan 0.000 0.431 97 G N 6.972 115.224 108.800 -0.913 0.000 2.533 97 G HA2 0.660 4.621 3.960 0.001 0.000 0.304 97 G HA3 0.660 4.621 3.960 0.001 0.000 0.304 97 G C -1.666 172.750 174.900 -0.808 0.000 1.263 97 G CA -0.716 43.772 45.100 -1.020 0.000 0.964 97 G HN 0.567 nan 8.290 nan 0.000 0.479 98 M N 1.930 121.301 119.600 -0.381 0.000 2.327 98 M HA 0.507 4.988 4.480 0.001 0.000 0.298 98 M C -1.179 175.087 176.300 -0.058 0.000 1.065 98 M CA -0.709 54.481 55.300 -0.184 0.000 0.916 98 M CB 2.125 34.642 32.600 -0.139 0.000 1.630 98 M HN 0.261 nan 8.290 nan 0.000 0.442 99 V N 6.244 126.161 119.914 0.004 0.000 2.530 99 V HA 0.101 4.222 4.120 0.001 0.000 0.282 99 V C 0.883 176.886 176.094 -0.151 0.000 1.048 99 V CA -0.103 62.184 62.300 -0.023 0.000 0.997 99 V CB 1.423 33.258 31.823 0.021 0.000 0.987 99 V HN 0.963 nan 8.190 nan 0.000 0.477 100 M N 3.637 123.027 119.600 -0.349 0.000 2.545 100 M HA 0.215 4.696 4.480 0.001 0.000 0.264 100 M C 0.557 176.632 176.300 -0.377 0.000 1.155 100 M CA 0.998 56.002 55.300 -0.492 0.000 1.162 100 M CB -0.325 31.664 32.600 -1.019 0.000 1.330 100 M HN 0.759 nan 8.290 nan 0.000 0.479 101 K N -0.546 119.646 120.400 -0.346 0.000 2.562 101 K HA 0.553 4.874 4.320 0.001 0.000 0.267 101 K C -0.142 176.433 176.600 -0.042 0.000 0.938 101 K CA -0.051 56.173 56.287 -0.105 0.000 0.840 101 K CB 2.229 34.749 32.500 0.034 0.000 1.390 101 K HN 0.192 nan 8.250 nan 0.000 0.428 102 G N 1.551 110.342 108.800 -0.015 0.000 2.627 102 G HA2 -0.139 3.822 3.960 0.001 0.000 0.214 102 G HA3 -0.139 3.822 3.960 0.001 0.000 0.214 102 G C -1.492 173.381 174.900 -0.044 0.000 1.331 102 G CA -0.390 44.700 45.100 -0.017 0.000 0.891 102 G HN 0.707 nan 8.290 nan 0.000 0.539 103 E N -0.303 119.858 120.200 -0.064 0.000 2.255 103 E HA 0.558 4.908 4.350 0.001 0.000 0.256 103 E C -0.685 175.843 176.600 -0.119 0.000 0.887 103 E CA -0.546 55.814 56.400 -0.068 0.000 0.782 103 E CB 1.882 31.559 29.700 -0.039 0.000 1.214 103 E HN 0.483 nan 8.360 nan 0.000 0.417 104 L N 3.544 124.687 121.223 -0.133 0.000 2.325 104 L HA 0.368 4.709 4.340 0.001 0.000 0.281 104 L C -0.575 176.237 176.870 -0.097 0.000 1.004 104 L CA -1.151 53.571 54.840 -0.196 0.000 0.823 104 L CB 1.304 43.172 42.059 -0.318 0.000 1.236 104 L HN 0.383 nan 8.230 nan 0.000 0.415 105 L N 5.247 126.468 121.223 -0.002 0.000 2.433 105 L HA 0.243 4.584 4.340 0.001 0.000 0.275 105 L C -0.465 176.377 176.870 -0.046 0.000 1.128 105 L CA 0.467 55.339 54.840 0.054 0.000 0.875 105 L CB 0.794 42.990 42.059 0.228 0.000 1.171 105 L HN 0.287 nan 8.230 nan 0.000 0.463 106 V N 5.417 125.214 119.914 -0.194 0.000 2.384 106 V HA 0.748 4.869 4.120 0.001 0.000 0.287 106 V C 0.606 176.400 176.094 -0.501 0.000 1.020 106 V CA -0.230 61.821 62.300 -0.416 0.000 0.850 106 V CB 1.177 32.655 31.823 -0.575 0.000 0.987 106 V HN 0.917 nan 8.190 nan 0.000 0.436 107 G N 4.488 112.719 108.800 -0.948 0.000 2.513 107 G HA2 0.792 4.753 3.960 0.001 0.000 0.317 107 G HA3 0.792 4.753 3.960 0.001 0.000 0.317 107 G C -1.321 173.267 174.900 -0.519 0.000 1.277 107 G CA -0.505 44.054 45.100 -0.902 0.000 0.955 107 G HN 0.556 nan 8.290 nan 0.000 0.484 108 I N 0.995 121.486 120.570 -0.131 0.000 2.498 108 I HA 0.392 4.563 4.170 0.001 0.000 0.290 108 I C -0.616 175.623 176.117 0.202 0.000 1.032 108 I CA -0.495 60.833 61.300 0.047 0.000 1.073 108 I CB 2.353 40.374 38.000 0.035 0.000 1.251 108 I HN 0.194 nan 8.210 nan 0.000 0.426 109 L N 5.210 126.537 121.223 0.173 0.000 2.313 109 L HA 0.688 5.028 4.340 0.001 0.000 0.283 109 L C 0.770 177.742 176.870 0.171 0.000 1.013 109 L CA -0.368 54.570 54.840 0.163 0.000 0.816 109 L CB 1.588 43.725 42.059 0.130 0.000 1.236 109 L HN 0.732 nan 8.230 nan 0.000 0.419 110 G N 1.251 110.171 108.800 0.200 0.000 2.636 110 G HA2 0.343 4.304 3.960 0.001 0.000 0.246 110 G HA3 0.343 4.304 3.960 0.001 0.000 0.246 110 G C 0.320 175.273 174.900 0.089 0.000 1.216 110 G CA -0.143 45.057 45.100 0.166 0.000 0.854 110 G HN 0.659 nan 8.290 nan 0.000 0.572 111 S N 0.387 116.129 115.700 0.070 0.000 2.640 111 S HA 0.127 4.598 4.470 0.001 0.000 0.262 111 S C 1.660 176.282 174.600 0.036 0.000 1.232 111 S CA -0.148 58.079 58.200 0.046 0.000 0.988 111 S CB 0.654 63.876 63.200 0.037 0.000 1.034 111 S HN 0.629 nan 8.310 nan 0.000 0.569 112 L N 0.624 121.862 121.223 0.025 0.000 2.042 112 L HA -0.075 4.265 4.340 0.001 0.000 0.210 112 L C 1.589 178.470 176.870 0.018 0.000 1.076 112 L CA 2.100 56.951 54.840 0.018 0.000 0.749 112 L CB -0.984 41.082 42.059 0.012 0.000 0.893 112 L HN 0.692 nan 8.230 nan 0.000 0.432 113 D N -1.321 119.091 120.400 0.021 0.000 2.347 113 D HA -0.027 4.614 4.640 0.001 0.000 0.215 113 D C 1.716 178.032 176.300 0.028 0.000 0.976 113 D CA 0.738 54.751 54.000 0.020 0.000 0.884 113 D CB 0.166 40.977 40.800 0.018 0.000 0.915 113 D HN 0.274 nan 8.370 nan 0.000 0.526 114 S N -0.691 115.032 115.700 0.038 0.000 2.614 114 S HA 0.287 4.758 4.470 0.001 0.000 0.230 114 S C 1.392 176.014 174.600 0.035 0.000 0.952 114 S CA 0.265 58.497 58.200 0.053 0.000 0.949 114 S CB 0.457 63.711 63.200 0.090 0.000 0.786 114 S HN 0.375 nan 8.310 nan 0.000 0.478 115 G N 3.008 111.819 108.800 0.019 0.000 2.225 115 G HA2 -0.333 3.627 3.960 0.001 0.000 0.267 115 G HA3 -0.333 3.627 3.960 0.001 0.000 0.267 115 G C 0.130 175.026 174.900 -0.007 0.000 1.024 115 G CA 0.126 45.228 45.100 0.003 0.000 0.784 115 G HN 0.488 nan 8.290 nan 0.000 0.507 116 N N -1.097 117.607 118.700 0.006 0.000 2.716 116 N HA -0.159 4.582 4.740 0.001 0.000 0.250 116 N C 0.480 175.968 175.510 -0.036 0.000 1.033 116 N CA 1.932 54.984 53.050 0.003 0.000 0.727 116 N CB -0.566 37.923 38.487 0.004 0.000 0.950 116 N HN 0.845 nan 8.380 nan 0.000 0.541 117 K N 0.266 120.621 120.400 -0.076 0.000 2.401 117 K HA 0.174 4.495 4.320 0.001 0.000 0.278 117 K C 0.418 176.810 176.600 -0.347 0.000 1.018 117 K CA -0.362 55.777 56.287 -0.247 0.000 0.981 117 K CB 0.679 32.955 32.500 -0.373 0.000 0.933 117 K HN 0.102 nan 8.250 nan 0.000 0.477 118 L N 4.654 125.674 121.223 -0.339 0.000 2.265 118 L HA 0.286 4.626 4.340 0.001 0.000 0.289 118 L C -1.551 175.092 176.870 -0.379 0.000 1.033 118 L CA -0.264 54.439 54.840 -0.228 0.000 0.814 118 L CB 0.307 42.343 42.059 -0.038 0.000 1.203 118 L HN 0.367 nan 8.230 nan 0.000 0.423 119 Y N 3.401 123.698 120.300 -0.005 0.000 2.328 119 Y HA 0.693 5.244 4.550 0.001 0.000 0.337 119 Y C 0.456 176.320 175.900 -0.060 0.000 1.008 119 Y CA -0.565 57.521 58.100 -0.023 0.000 1.129 119 Y CB 1.509 39.953 38.460 -0.028 0.000 1.185 119 Y HN 0.669 nan 8.280 nan 0.000 0.476 120 S N 4.075 119.821 115.700 0.076 0.000 2.536 120 S HA 0.836 5.307 4.470 0.001 0.000 0.271 120 S C -1.194 173.415 174.600 0.014 0.000 1.134 120 S CA -1.078 57.123 58.200 0.002 0.000 0.897 120 S CB 2.666 65.873 63.200 0.011 0.000 1.094 120 S HN 0.797 nan 8.310 nan 0.000 0.473 121 R N 1.439 121.929 120.500 -0.017 0.000 2.604 121 R HA 0.568 4.909 4.340 0.001 0.000 0.270 121 R C -1.868 174.424 176.300 -0.013 0.000 1.052 121 R CA -0.723 55.376 56.100 -0.001 0.000 0.902 121 R CB 1.899 32.203 30.300 0.006 0.000 1.233 121 R HN 0.641 nan 8.270 nan 0.000 0.455 122 V N 4.176 124.093 119.914 0.005 0.000 2.470 122 V HA 0.198 4.319 4.120 0.001 0.000 0.276 122 V C -0.084 176.007 176.094 -0.005 0.000 1.040 122 V CA -0.250 62.050 62.300 0.000 0.000 1.008 122 V CB 1.162 32.993 31.823 0.013 0.000 0.990 122 V HN 0.403 nan 8.190 nan 0.000 0.477 123 V N 7.092 126.995 119.914 -0.017 0.000 2.417 123 V HA 0.552 4.673 4.120 0.001 0.000 0.291 123 V C 0.295 176.388 176.094 -0.002 0.000 1.024 123 V CA -0.693 61.612 62.300 0.009 0.000 0.861 123 V CB 1.511 33.363 31.823 0.048 0.000 0.985 123 V HN 0.860 nan 8.190 nan 0.000 0.436 124 R N 2.388 122.890 120.500 0.002 0.000 3.006 124 R HA 0.805 5.146 4.340 0.001 0.000 0.235 124 R C -0.071 176.218 176.300 -0.018 0.000 1.362 124 R CA -0.831 55.261 56.100 -0.013 0.000 1.067 124 R CB 1.204 31.498 30.300 -0.010 0.000 1.396 124 R HN 0.754 nan 8.270 nan 0.000 0.504 125 A N 0.455 123.256 122.820 -0.031 0.000 2.566 125 A HA 0.331 4.652 4.320 0.001 0.000 0.245 125 A C 1.169 178.731 177.584 -0.035 0.000 1.056 125 A CA 1.197 53.206 52.037 -0.047 0.000 0.757 125 A CB -0.949 18.025 19.000 -0.043 0.000 0.979 125 A HN 0.926 nan 8.150 nan 0.000 0.508 126 G N 1.794 110.567 108.800 -0.045 0.000 2.199 126 G HA2 -0.218 3.742 3.960 0.001 0.000 0.254 126 G HA3 -0.218 3.742 3.960 0.001 0.000 0.254 126 G C 0.077 174.960 174.900 -0.029 0.000 0.982 126 G CA 0.568 45.646 45.100 -0.037 0.000 0.632 126 G HN 0.882 nan 8.290 nan 0.000 0.529 127 E N 0.985 121.176 120.200 -0.015 0.000 2.319 127 E HA 0.553 4.904 4.350 0.001 0.000 0.268 127 E C 0.482 177.089 176.600 0.010 0.000 1.050 127 E CA 0.274 56.676 56.400 0.003 0.000 0.878 127 E CB 1.069 30.782 29.700 0.022 0.000 1.066 127 E HN 0.429 nan 8.360 nan 0.000 0.406 128 T N -0.932 113.624 114.554 0.005 0.000 2.916 128 T HA 0.720 5.071 4.350 0.001 0.000 0.292 128 T C -0.665 174.058 174.700 0.038 0.000 1.064 128 T CA -0.928 61.131 62.100 -0.068 0.000 1.011 128 T CB 0.778 69.567 68.868 -0.133 0.000 1.152 128 T HN 0.439 nan 8.240 nan 0.000 0.510 129 F N -0.968 118.947 119.950 -0.058 0.000 2.662 129 F HA 0.869 5.396 4.527 0.001 0.000 0.312 129 F C -1.628 174.121 175.800 -0.086 0.000 1.113 129 F CA -1.561 56.398 58.000 -0.068 0.000 0.951 129 F CB 1.331 40.296 39.000 -0.058 0.000 1.344 129 F HN 0.629 nan 8.300 nan 0.000 0.462 130 V N 3.563 123.552 119.914 0.124 0.000 2.709 130 V HA 0.639 4.759 4.120 0.001 0.000 0.308 130 V C -1.364 174.754 176.094 0.040 0.000 1.062 130 V CA -0.807 61.496 62.300 0.006 0.000 0.901 130 V CB 1.947 33.732 31.823 -0.062 0.000 1.003 130 V HN 0.696 nan 8.190 nan 0.000 0.425 131 I N 7.563 128.126 120.570 -0.011 0.000 2.390 131 I HA 0.430 4.601 4.170 0.001 0.000 0.283 131 I C -2.462 173.607 176.117 -0.079 0.000 1.016 131 I CA -2.402 58.834 61.300 -0.106 0.000 1.151 131 I CB 1.176 38.975 38.000 -0.336 0.000 1.293 131 I HN 0.400 nan 8.210 nan 0.000 0.458 132 P HA 0.069 nan 4.420 nan 0.000 0.267 132 P C -0.147 177.155 177.300 0.004 0.000 1.200 132 P CA -0.355 62.729 63.100 -0.028 0.000 0.772 132 P CB 0.416 32.097 31.700 -0.031 0.000 0.855 133 R N 2.078 122.594 120.500 0.028 0.000 2.494 133 R HA 0.192 4.533 4.340 0.001 0.000 0.291 133 R C 0.970 177.306 176.300 0.059 0.000 0.953 133 R CA 0.585 56.721 56.100 0.060 0.000 1.098 133 R CB -1.308 29.023 30.300 0.052 0.000 0.911 133 R HN 0.774 nan 8.270 nan 0.000 0.407 134 G N 2.505 111.358 108.800 0.088 0.000 2.184 134 G HA2 -0.290 3.670 3.960 0.001 0.000 0.264 134 G HA3 -0.290 3.670 3.960 0.001 0.000 0.264 134 G C 0.097 175.033 174.900 0.060 0.000 0.975 134 G CA 0.312 45.453 45.100 0.069 0.000 0.642 134 G HN 0.511 nan 8.290 nan 0.000 0.536 135 L N 0.503 121.765 121.223 0.064 0.000 2.375 135 L HA 0.528 4.869 4.340 0.001 0.000 0.271 135 L C 1.250 178.203 176.870 0.139 0.000 1.107 135 L CA -0.744 54.140 54.840 0.074 0.000 0.806 135 L CB 1.319 43.410 42.059 0.053 0.000 1.146 135 L HN 0.295 nan 8.230 nan 0.000 0.447 136 M N 4.426 124.095 119.600 0.114 0.000 2.239 136 M HA 0.146 4.627 4.480 0.001 0.000 0.348 136 M C -0.596 175.815 176.300 0.185 0.000 1.239 136 M CA 0.384 55.748 55.300 0.108 0.000 1.114 136 M CB 0.111 32.757 32.600 0.076 0.000 1.641 136 M HN 0.627 nan 8.290 nan 0.000 0.453 137 H N 2.850 121.865 119.070 -0.091 0.000 3.014 137 H HA 0.625 5.182 4.556 0.001 0.000 0.337 137 H C -2.022 173.315 175.328 0.016 0.000 1.320 137 H CA -1.013 54.970 56.048 -0.109 0.000 1.128 137 H CB 0.837 30.492 29.762 -0.179 0.000 1.862 137 H HN 0.724 nan 8.280 nan 0.000 0.536 138 F N -0.759 119.210 119.950 0.031 0.000 2.686 138 F HA 0.702 5.229 4.527 0.001 0.000 0.311 138 F C -1.856 174.036 175.800 0.155 0.000 1.128 138 F CA -0.986 57.085 58.000 0.118 0.000 0.946 138 F CB 1.694 40.769 39.000 0.124 0.000 1.336 138 F HN 0.502 nan 8.300 nan 0.000 0.457 139 Q N 1.365 121.461 119.800 0.493 0.000 2.397 139 Q HA 0.683 5.024 4.340 0.001 0.000 0.275 139 Q C -2.074 174.235 176.000 0.516 0.000 1.090 139 Q CA -0.539 55.463 55.803 0.331 0.000 0.809 139 Q CB 3.209 32.067 28.738 0.200 0.000 1.362 139 Q HN 0.710 nan 8.270 nan 0.000 0.431 140 F N 1.621 121.647 119.950 0.126 0.000 2.585 140 F HA 0.451 4.978 4.527 0.001 0.000 0.319 140 F C -1.113 174.653 175.800 -0.057 0.000 1.165 140 F CA -0.827 57.243 58.000 0.116 0.000 0.949 140 F CB 1.430 40.540 39.000 0.184 0.000 1.218 140 F HN 0.507 nan 8.300 nan 0.000 0.453 141 N N 4.534 122.907 118.700 -0.544 0.000 2.399 141 N HA 0.140 4.881 4.740 0.001 0.000 0.259 141 N C 0.604 175.838 175.510 -0.460 0.000 1.160 141 N CA 0.124 52.902 53.050 -0.454 0.000 0.946 141 N CB 1.187 39.508 38.487 -0.276 0.000 1.156 141 N HN 0.579 nan 8.380 nan 0.000 0.489 142 V N 1.510 121.298 119.914 -0.210 0.000 3.647 142 V HA 0.468 4.589 4.120 0.001 0.000 0.279 142 V C 1.103 177.167 176.094 -0.051 0.000 1.314 142 V CA 0.197 62.455 62.300 -0.070 0.000 1.125 142 V CB -0.455 31.414 31.823 0.076 0.000 0.907 142 V HN 0.401 nan 8.190 nan 0.000 0.434 143 G N 0.102 108.857 108.800 -0.075 0.000 2.557 143 G HA2 0.377 4.337 3.960 0.001 0.000 0.292 143 G HA3 0.377 4.337 3.960 0.001 0.000 0.292 143 G C 0.342 175.221 174.900 -0.035 0.000 1.237 143 G CA -0.548 44.528 45.100 -0.041 0.000 0.978 143 G HN 0.270 nan 8.290 nan 0.000 0.498 144 K N -0.936 119.455 120.400 -0.015 0.000 2.367 144 K HA 0.096 4.417 4.320 0.001 0.000 0.194 144 K C 0.924 177.525 176.600 0.000 0.000 1.027 144 K CA 0.407 56.690 56.287 -0.007 0.000 1.075 144 K CB 0.379 32.880 32.500 0.001 0.000 0.845 144 K HN 0.606 nan 8.250 nan 0.000 0.529 145 T N -2.019 112.538 114.554 0.005 0.000 2.949 145 T HA 0.232 4.583 4.350 0.001 0.000 0.287 145 T C -0.218 174.505 174.700 0.037 0.000 1.034 145 T CA -0.973 61.140 62.100 0.022 0.000 1.018 145 T CB 2.078 70.963 68.868 0.029 0.000 1.135 145 T HN 0.007 nan 8.240 nan 0.000 0.532 146 E N 0.132 120.369 120.200 0.061 0.000 2.414 146 E HA 0.413 4.764 4.350 0.001 0.000 0.263 146 E C -0.394 176.292 176.600 0.142 0.000 1.000 146 E CA -0.519 55.943 56.400 0.103 0.000 0.914 146 E CB 0.284 30.044 29.700 0.100 0.000 0.948 146 E HN 0.840 nan 8.360 nan 0.000 0.444 147 A N 4.277 127.215 122.820 0.197 0.000 2.330 147 A HA 0.625 4.946 4.320 0.001 0.000 0.329 147 A C -1.491 176.357 177.584 0.440 0.000 1.135 147 A CA -0.596 51.564 52.037 0.206 0.000 0.817 147 A CB 0.790 19.799 19.000 0.015 0.000 1.269 147 A HN 0.678 nan 8.150 nan 0.000 0.469 148 Y N -0.544 119.882 120.300 0.210 0.000 2.581 148 Y HA 0.750 5.301 4.550 0.001 0.000 0.337 148 Y C -0.963 175.077 175.900 0.233 0.000 1.108 148 Y CA -1.313 56.952 58.100 0.275 0.000 1.033 148 Y CB 1.346 39.913 38.460 0.178 0.000 1.318 148 Y HN 0.952 nan 8.280 nan 0.000 0.459 149 M N 2.354 122.153 119.600 0.331 0.000 2.593 149 M HA 0.891 5.372 4.480 0.001 0.000 0.290 149 M C -2.228 174.226 176.300 0.256 0.000 1.244 149 M CA -1.154 54.257 55.300 0.186 0.000 0.857 149 M CB 2.544 35.339 32.600 0.324 0.000 1.738 149 M HN 0.457 nan 8.290 nan 0.000 0.461 150 V N 2.315 122.309 119.914 0.134 0.000 2.540 150 V HA 0.763 4.884 4.120 0.001 0.000 0.302 150 V C -0.534 175.564 176.094 0.007 0.000 1.035 150 V CA -0.640 61.732 62.300 0.120 0.000 0.873 150 V CB 1.814 33.705 31.823 0.114 0.000 0.992 150 V HN 0.800 nan 8.190 nan 0.000 0.428 151 V N 1.805 121.710 119.914 -0.016 0.000 2.823 151 V HA 0.900 5.021 4.120 0.001 0.000 0.312 151 V C -0.311 175.575 176.094 -0.347 0.000 1.072 151 V CA -0.326 61.841 62.300 -0.223 0.000 0.937 151 V CB 2.101 33.807 31.823 -0.196 0.000 1.013 151 V HN 0.716 nan 8.190 nan 0.000 0.430 152 S N 2.679 118.081 115.700 -0.496 0.000 2.600 152 S HA 0.921 5.392 4.470 0.001 0.000 0.300 152 S C -1.121 173.079 174.600 -0.667 0.000 1.087 152 S CA -0.329 57.636 58.200 -0.392 0.000 0.965 152 S CB 1.533 64.630 63.200 -0.170 0.000 1.089 152 S HN 0.670 nan 8.310 nan 0.000 0.496 153 F N 1.099 121.024 119.950 -0.041 0.000 2.576 153 F HA 0.394 4.922 4.527 0.002 0.000 0.313 153 F C 0.905 176.678 175.800 -0.046 0.000 1.078 153 F CA -1.121 56.842 58.000 -0.062 0.000 0.921 153 F CB 1.369 40.319 39.000 -0.084 0.000 1.232 153 F HN 0.699 nan 8.300 nan 0.000 0.459 154 N N 0.191 118.976 118.700 0.141 0.000 2.484 154 N HA 0.194 4.935 4.740 0.001 0.000 0.245 154 N C -0.588 174.963 175.510 0.069 0.000 1.184 154 N CA -0.088 53.006 53.050 0.073 0.000 0.884 154 N CB 0.482 38.988 38.487 0.031 0.000 1.182 154 N HN 0.368 nan 8.380 nan 0.000 0.493 155 S N 0.126 115.881 115.700 0.092 0.000 2.541 155 S HA 0.049 4.520 4.470 0.001 0.000 0.271 155 S C 0.544 175.160 174.600 0.027 0.000 1.133 155 S CA -0.807 57.414 58.200 0.035 0.000 0.876 155 S CB 1.620 64.822 63.200 0.004 0.000 1.105 155 S HN 0.479 nan 8.310 nan 0.000 0.470 156 Q N 2.095 121.900 119.800 0.008 0.000 2.436 156 Q HA 0.100 4.441 4.340 0.001 0.000 0.209 156 Q C 0.326 176.329 176.000 0.007 0.000 0.965 156 Q CA 0.949 56.758 55.803 0.011 0.000 0.910 156 Q CB -0.158 28.588 28.738 0.014 0.000 0.980 156 Q HN 0.588 nan 8.270 nan 0.000 0.491 157 N N 0.408 119.092 118.700 -0.027 0.000 2.732 157 N HA 0.128 4.869 4.740 0.001 0.000 0.235 157 N C -2.357 173.093 175.510 -0.099 0.000 1.466 157 N CA -1.038 51.984 53.050 -0.048 0.000 0.751 157 N CB 1.353 39.843 38.487 0.004 0.000 1.317 157 N HN -0.045 nan 8.380 nan 0.000 0.525 158 P HA 0.047 nan 4.420 nan 0.000 0.220 158 P C 0.726 177.967 177.300 -0.099 0.000 1.148 158 P CA 1.237 64.195 63.100 -0.237 0.000 0.803 158 P CB 0.155 31.431 31.700 -0.705 0.000 0.782 159 G N 0.352 109.093 108.800 -0.097 0.000 2.716 159 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 159 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 159 G C -0.885 174.028 174.900 0.022 0.000 1.337 159 G CA -0.590 44.493 45.100 -0.028 0.000 0.829 159 G HN 0.232 nan 8.290 nan 0.000 0.599 160 I N 0.604 121.141 120.570 -0.056 0.000 2.468 160 I HA 0.402 4.573 4.170 0.001 0.000 0.285 160 I C 0.143 176.110 176.117 -0.250 0.000 1.039 160 I CA -1.091 60.084 61.300 -0.210 0.000 1.074 160 I CB 2.196 39.952 38.000 -0.407 0.000 1.228 160 I HN 0.356 nan 8.210 nan 0.000 0.436 161 V N 6.907 126.675 119.914 -0.242 0.000 2.288 161 V HA 0.295 4.416 4.120 0.001 0.000 0.266 161 V C -0.190 175.817 176.094 -0.145 0.000 1.048 161 V CA -0.330 61.888 62.300 -0.137 0.000 0.842 161 V CB 0.204 31.980 31.823 -0.077 0.000 1.064 161 V HN 0.414 nan 8.190 nan 0.000 0.472 162 F N 3.595 123.548 119.950 0.005 0.000 2.471 162 F HA 0.163 4.690 4.527 0.001 0.000 0.365 162 F C 1.461 177.245 175.800 -0.026 0.000 1.095 162 F CA 0.021 58.030 58.000 0.014 0.000 1.174 162 F CB 1.356 40.362 39.000 0.010 0.000 1.105 162 F HN 0.271 nan 8.300 nan 0.000 0.535 163 V N 5.498 125.506 119.914 0.158 0.000 2.270 163 V HA -0.206 3.915 4.120 0.001 0.000 0.245 163 V C -0.706 175.339 176.094 -0.082 0.000 1.043 163 V CA 1.728 64.038 62.300 0.017 0.000 1.014 163 V CB -1.312 30.518 31.823 0.012 0.000 0.645 163 V HN 0.593 nan 8.190 nan 0.000 0.447 164 P HA -0.140 nan 4.420 nan 0.000 0.215 164 P C 1.928 178.872 177.300 -0.594 0.000 1.157 164 P CA 1.145 64.099 63.100 -0.245 0.000 0.863 164 P CB -0.095 31.563 31.700 -0.071 0.000 0.787 165 L N -0.883 120.134 121.223 -0.343 0.000 2.083 165 L HA -0.104 4.237 4.340 0.001 0.000 0.209 165 L C 1.926 178.712 176.870 -0.141 0.000 1.083 165 L CA 2.191 56.901 54.840 -0.218 0.000 0.752 165 L CB -1.600 40.498 42.059 0.065 0.000 0.899 165 L HN -0.064 nan 8.230 nan 0.000 0.433 166 T N -0.383 114.108 114.554 -0.104 0.000 2.812 166 T HA -0.096 4.255 4.350 0.001 0.000 0.264 166 T C 1.978 176.551 174.700 -0.212 0.000 1.042 166 T CA 1.483 63.523 62.100 -0.100 0.000 1.140 166 T CB -0.264 68.570 68.868 -0.057 0.000 0.870 166 T HN 0.267 nan 8.240 nan 0.000 0.445 167 L N -0.533 120.460 121.223 -0.383 0.000 2.083 167 L HA -0.020 4.321 4.340 0.001 0.000 0.209 167 L C 1.777 178.228 176.870 -0.698 0.000 1.083 167 L CA 1.676 56.124 54.840 -0.653 0.000 0.752 167 L CB -0.258 41.138 42.059 -1.105 0.000 0.899 167 L HN 0.323 nan 8.230 nan 0.000 0.433 168 F N -2.367 117.446 119.950 -0.228 0.000 2.724 168 F HA 0.248 4.775 4.527 0.001 0.000 0.306 168 F C 1.563 177.337 175.800 -0.044 0.000 1.100 168 F CA 0.132 58.039 58.000 -0.155 0.000 1.255 168 F CB 0.593 39.459 39.000 -0.224 0.000 1.072 168 F HN -0.071 nan 8.300 nan 0.000 0.589 169 G N 0.235 109.077 108.800 0.071 0.000 4.552 169 G HA2 0.181 4.142 3.960 0.001 0.000 0.281 169 G HA3 0.181 4.142 3.960 0.001 0.000 0.281 169 G C -0.084 174.858 174.900 0.069 0.000 1.037 169 G CA -0.135 45.044 45.100 0.131 0.000 0.806 169 G HN 0.119 nan 8.290 nan 0.000 0.495 170 S N -0.147 115.567 115.700 0.023 0.000 2.606 170 S HA 0.378 4.849 4.470 0.001 0.000 0.257 170 S C -0.644 173.974 174.600 0.030 0.000 1.327 170 S CA -0.314 57.896 58.200 0.016 0.000 0.984 170 S CB 1.668 64.861 63.200 -0.012 0.000 0.941 170 S HN 0.068 nan 8.310 nan 0.000 0.576 171 D N 2.596 123.012 120.400 0.025 0.000 2.464 171 D HA 0.415 5.056 4.640 0.001 0.000 0.243 171 D C -1.722 174.589 176.300 0.018 0.000 1.104 171 D CA -0.759 53.257 54.000 0.026 0.000 0.883 171 D CB 1.027 41.844 40.800 0.029 0.000 1.050 171 D HN 0.539 nan 8.370 nan 0.000 0.524 172 P HA 0.425 nan 4.420 nan 0.000 0.279 172 P C -2.841 174.472 177.300 0.021 0.000 1.276 172 P CA -1.398 61.715 63.100 0.022 0.000 0.801 172 P CB 0.053 31.764 31.700 0.019 0.000 1.127 173 P HA 0.173 nan 4.420 nan 0.000 0.272 173 P C 0.028 177.338 177.300 0.016 0.000 1.223 173 P CA -0.052 63.067 63.100 0.032 0.000 0.784 173 P CB 0.221 31.956 31.700 0.058 0.000 0.923 174 I N 3.636 124.205 120.570 -0.002 0.000 2.752 174 I HA -0.015 4.156 4.170 0.001 0.000 0.289 174 I C -1.768 174.355 176.117 0.010 0.000 1.197 174 I CA -1.341 59.952 61.300 -0.012 0.000 1.432 174 I CB -0.283 37.686 38.000 -0.051 0.000 1.359 174 I HN 0.216 nan 8.210 nan 0.000 0.571 175 P HA -0.002 nan 4.420 nan 0.000 0.265 175 P C 0.700 178.017 177.300 0.027 0.000 1.193 175 P CA 0.120 63.231 63.100 0.019 0.000 0.765 175 P CB 0.494 32.201 31.700 0.012 0.000 0.823 176 T N 4.404 118.980 114.554 0.038 0.000 2.665 176 T HA -0.128 4.222 4.350 0.001 0.000 0.268 176 T C -0.842 173.880 174.700 0.037 0.000 1.035 176 T CA 2.177 64.305 62.100 0.047 0.000 1.151 176 T CB -1.707 67.189 68.868 0.046 0.000 0.862 176 T HN 0.529 nan 8.240 nan 0.000 0.438 177 P HA -0.004 nan 4.420 nan 0.000 0.219 177 P C 1.542 178.851 177.300 0.015 0.000 1.146 177 P CA 0.512 63.624 63.100 0.019 0.000 0.808 177 P CB -0.198 31.510 31.700 0.014 0.000 0.779 178 V N -0.619 119.302 119.914 0.012 0.000 2.307 178 V HA -0.203 3.918 4.120 0.001 0.000 0.245 178 V C 2.393 178.490 176.094 0.005 0.000 1.045 178 V CA 1.597 63.899 62.300 0.003 0.000 1.024 178 V CB -1.164 30.655 31.823 -0.006 0.000 0.651 178 V HN 0.074 nan 8.190 nan 0.000 0.449 179 L N 0.548 121.782 121.223 0.017 0.000 2.141 179 L HA -0.136 4.205 4.340 0.001 0.000 0.209 179 L C 2.811 179.711 176.870 0.049 0.000 1.094 179 L CA 1.884 56.744 54.840 0.033 0.000 0.763 179 L CB -1.030 41.074 42.059 0.075 0.000 0.908 179 L HN 0.595 nan 8.230 nan 0.000 0.437 180 T N -2.579 112.002 114.554 0.044 0.000 2.821 180 T HA -0.222 4.129 4.350 0.001 0.000 0.267 180 T C 1.885 176.601 174.700 0.026 0.000 1.046 180 T CA 1.226 63.349 62.100 0.038 0.000 1.139 180 T CB -0.130 68.756 68.868 0.031 0.000 0.871 180 T HN 0.012 nan 8.240 nan 0.000 0.454 181 K N 2.011 122.422 120.400 0.018 0.000 2.057 181 K HA 0.289 4.610 4.320 0.001 0.000 0.206 181 K C 2.442 179.048 176.600 0.010 0.000 1.050 181 K CA 1.292 57.586 56.287 0.011 0.000 0.935 181 K CB -0.985 31.520 32.500 0.007 0.000 0.715 181 K HN 0.423 nan 8.250 nan 0.000 0.439 182 A N 0.089 122.913 122.820 0.007 0.000 1.929 182 A HA 0.006 4.327 4.320 0.001 0.000 0.216 182 A C 1.955 179.545 177.584 0.010 0.000 1.176 182 A CA 1.249 53.286 52.037 0.000 0.000 0.628 182 A CB -0.379 18.612 19.000 -0.015 0.000 0.816 182 A HN 0.297 nan 8.150 nan 0.000 0.444 183 L N -2.465 118.774 121.223 0.027 0.000 2.554 183 L HA 0.173 4.514 4.340 0.001 0.000 0.225 183 L C 0.632 177.523 176.870 0.035 0.000 1.104 183 L CA 0.035 54.901 54.840 0.043 0.000 0.866 183 L CB 0.024 42.136 42.059 0.087 0.000 1.047 183 L HN 0.368 nan 8.230 nan 0.000 0.468 184 R N -0.348 120.168 120.500 0.026 0.000 3.656 184 R HA -0.134 4.207 4.340 0.001 0.000 0.297 184 R C -0.457 175.855 176.300 0.020 0.000 1.166 184 R CA 0.709 56.821 56.100 0.019 0.000 0.799 184 R CB -2.374 27.935 30.300 0.014 0.000 1.285 184 R HN 0.346 nan 8.270 nan 0.000 0.477 185 V N -2.899 117.031 119.914 0.027 0.000 3.074 185 V HA 0.581 4.702 4.120 0.001 0.000 0.314 185 V C 0.529 176.637 176.094 0.023 0.000 1.117 185 V CA -1.031 61.283 62.300 0.023 0.000 1.014 185 V CB 2.089 33.927 31.823 0.026 0.000 1.057 185 V HN 0.285 nan 8.190 nan 0.000 0.438 186 E N 1.888 122.098 120.200 0.016 0.000 2.392 186 E HA 0.481 4.832 4.350 0.001 0.000 0.259 186 E C 1.209 177.820 176.600 0.019 0.000 1.108 186 E CA -0.002 56.407 56.400 0.015 0.000 0.916 186 E CB 1.430 31.135 29.700 0.009 0.000 0.989 186 E HN 1.037 nan 8.360 nan 0.000 0.432 187 A N 3.011 125.842 122.820 0.018 0.000 1.917 187 A HA -0.214 4.107 4.320 0.001 0.000 0.219 187 A C 2.167 179.761 177.584 0.017 0.000 1.182 187 A CA 2.198 54.248 52.037 0.022 0.000 0.633 187 A CB -1.619 17.392 19.000 0.019 0.000 0.819 187 A HN 0.854 nan 8.150 nan 0.000 0.448 188 G N -0.675 108.130 108.800 0.009 0.000 2.469 188 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 188 G HA3 -0.161 3.800 3.960 0.001 0.000 0.220 188 G C 1.499 176.395 174.900 -0.007 0.000 1.136 188 G CA 1.389 46.490 45.100 0.001 0.000 0.759 188 G HN 0.383 nan 8.290 nan 0.000 0.562 189 V N 0.428 120.339 119.914 -0.006 0.000 2.307 189 V HA -0.156 3.965 4.120 0.001 0.000 0.245 189 V C 3.006 179.082 176.094 -0.030 0.000 1.045 189 V CA 1.426 63.715 62.300 -0.019 0.000 1.024 189 V CB -0.471 31.347 31.823 -0.008 0.000 0.651 189 V HN 0.250 nan 8.190 nan 0.000 0.449 190 V N -0.029 119.891 119.914 0.010 0.000 2.287 190 V HA -0.223 3.898 4.120 0.001 0.000 0.248 190 V C 2.635 178.738 176.094 0.015 0.000 1.053 190 V CA 1.934 64.260 62.300 0.043 0.000 1.027 190 V CB -0.664 31.219 31.823 0.100 0.000 0.646 190 V HN 0.555 nan 8.190 nan 0.000 0.447 191 E N -0.172 120.037 120.200 0.015 0.000 2.110 191 E HA -0.217 4.134 4.350 0.001 0.000 0.193 191 E C 2.122 178.713 176.600 -0.016 0.000 0.988 191 E CA 1.116 57.523 56.400 0.012 0.000 0.804 191 E CB -0.455 29.254 29.700 0.014 0.000 0.745 191 E HN 0.491 nan 8.360 nan 0.000 0.458 192 L N 0.882 122.081 121.223 -0.040 0.000 2.012 192 L HA -0.172 4.168 4.340 0.001 0.000 0.210 192 L C 2.293 179.101 176.870 -0.103 0.000 1.073 192 L CA 1.463 56.266 54.840 -0.062 0.000 0.748 192 L CB -0.569 41.452 42.059 -0.063 0.000 0.891 192 L HN 0.050 nan 8.230 nan 0.000 0.431 193 L N -0.626 120.480 121.223 -0.194 0.000 2.017 193 L HA -0.247 4.094 4.340 0.001 0.000 0.208 193 L C 2.614 179.380 176.870 -0.174 0.000 1.073 193 L CA 1.650 56.256 54.840 -0.389 0.000 0.745 193 L CB -0.595 40.849 42.059 -1.024 0.000 0.894 193 L HN 0.228 nan 8.230 nan 0.000 0.432 194 K N -0.222 120.153 120.400 -0.043 0.000 2.103 194 K HA -0.185 4.136 4.320 0.001 0.000 0.207 194 K C 2.299 178.974 176.600 0.125 0.000 1.048 194 K CA 1.720 58.095 56.287 0.148 0.000 0.930 194 K CB -0.295 32.291 32.500 0.142 0.000 0.716 194 K HN 0.413 nan 8.250 nan 0.000 0.444 195 S N 1.021 116.744 115.700 0.038 0.000 2.442 195 S HA -0.086 4.385 4.470 0.001 0.000 0.236 195 S C 1.578 176.160 174.600 -0.031 0.000 1.007 195 S CA 0.889 59.093 58.200 0.007 0.000 0.965 195 S CB -0.029 63.160 63.200 -0.019 0.000 0.773 195 S HN 0.116 nan 8.310 nan 0.000 0.504 196 K N 0.280 120.643 120.400 -0.062 0.000 2.365 196 K HA 0.210 4.531 4.320 0.001 0.000 0.197 196 K C 0.301 176.616 176.600 -0.474 0.000 1.042 196 K CA 0.495 56.618 56.287 -0.273 0.000 0.987 196 K CB -0.349 31.923 32.500 -0.381 0.000 0.779 196 K HN 0.595 nan 8.250 nan 0.000 0.484 197 F N -0.368 119.584 119.950 0.003 0.000 2.688 197 F HA 0.294 4.821 4.527 0.001 0.000 0.310 197 F C 1.684 177.503 175.800 0.032 0.000 1.098 197 F CA -0.353 57.667 58.000 0.033 0.000 1.228 197 F CB 0.132 39.190 39.000 0.097 0.000 1.042 197 F HN -0.149 nan 8.300 nan 0.000 0.557 198 A N 0.345 123.242 122.820 0.128 0.000 2.019 198 A HA -0.031 4.290 4.320 0.001 0.000 0.219 198 A C 2.474 180.092 177.584 0.057 0.000 1.164 198 A CA 1.750 53.839 52.037 0.088 0.000 0.644 198 A CB -1.180 17.850 19.000 0.051 0.000 0.805 198 A HN 0.398 nan 8.150 nan 0.000 0.449 199 G N -1.907 106.911 108.800 0.030 0.000 2.598 199 G HA2 0.307 4.267 3.960 0.001 0.000 0.215 199 G HA3 0.307 4.267 3.960 0.001 0.000 0.215 199 G C 1.202 176.119 174.900 0.028 0.000 1.131 199 G CA 0.683 45.791 45.100 0.013 0.000 0.785 199 G HN 1.660 nan 8.290 nan 0.000 0.539 200 G N -1.060 107.777 108.800 0.062 0.000 2.176 200 G HA2 -0.096 3.865 3.960 0.001 0.000 0.232 200 G HA3 -0.096 3.865 3.960 0.001 0.000 0.232 200 G C 0.411 175.349 174.900 0.064 0.000 0.986 200 G CA 0.795 45.936 45.100 0.069 0.000 0.643 200 G HN 1.660 nan 8.290 nan 0.000 0.522 201 S N 0.000 115.730 115.700 0.051 0.000 2.498 201 S HA 0.000 4.471 4.470 0.001 0.000 0.327 201 S CA 0.000 58.210 58.200 0.016 0.000 1.107 201 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517