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 2nv2_1_S DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSKEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 Q N 1.565 121.368 119.800 0.005 0.000 2.271 3 Q HA 0.676 5.016 4.340 0.000 0.000 0.258 3 Q C 0.286 176.290 176.000 0.006 0.000 0.936 3 Q CA -0.501 55.305 55.803 0.006 0.000 0.909 3 Q CB 1.643 30.385 28.738 0.007 0.000 1.253 3 Q HN 0.791 nan 8.270 nan 0.000 0.440 4 T N -1.800 112.757 114.554 0.005 0.000 2.912 4 T HA 0.582 4.933 4.350 0.000 0.000 0.280 4 T C 1.022 175.726 174.700 0.008 0.000 0.989 4 T CA -0.075 62.028 62.100 0.005 0.000 0.995 4 T CB 1.252 70.121 68.868 0.002 0.000 1.077 4 T HN 1.100 nan 8.240 nan 0.000 0.531 5 G N 0.997 109.801 108.800 0.007 0.000 2.155 5 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 5 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 5 G C 0.268 175.181 174.900 0.021 0.000 0.983 5 G CA 0.518 45.627 45.100 0.015 0.000 0.676 5 G HN 1.556 nan 8.290 nan 0.000 0.528 6 T N -2.357 112.207 114.554 0.017 0.000 2.898 6 T HA 0.493 4.843 4.350 0.000 0.000 0.301 6 T C 1.279 175.994 174.700 0.025 0.000 1.049 6 T CA 0.624 62.737 62.100 0.021 0.000 1.095 6 T CB 1.844 70.723 68.868 0.018 0.000 0.976 6 T HN 0.455 nan 8.240 nan 0.000 0.539 7 E N 1.272 121.490 120.200 0.029 0.000 2.070 7 E HA -0.293 4.057 4.350 0.000 0.000 0.197 7 E C 2.236 178.858 176.600 0.036 0.000 1.004 7 E CA 1.209 57.629 56.400 0.034 0.000 0.805 7 E CB -0.121 29.598 29.700 0.032 0.000 0.744 7 E HN 0.731 nan 8.360 nan 0.000 0.451 8 R N 0.324 120.843 120.500 0.031 0.000 2.096 8 R HA -0.122 4.218 4.340 0.000 0.000 0.235 8 R C 2.247 178.568 176.300 0.035 0.000 1.127 8 R CA 1.470 57.589 56.100 0.032 0.000 0.968 8 R CB -0.166 30.150 30.300 0.025 0.000 0.861 8 R HN 0.186 nan 8.270 nan 0.000 0.440 9 V N 1.412 121.343 119.914 0.028 0.000 2.358 9 V HA -0.208 3.912 4.120 0.000 0.000 0.246 9 V C 2.239 178.351 176.094 0.030 0.000 1.047 9 V CA 1.873 64.188 62.300 0.026 0.000 1.035 9 V CB -0.345 31.487 31.823 0.015 0.000 0.658 9 V HN 0.365 nan 8.190 nan 0.000 0.452 10 K N -0.136 120.276 120.400 0.021 0.000 2.026 10 K HA -0.138 4.182 4.320 0.000 0.000 0.208 10 K C 2.366 179.019 176.600 0.088 0.000 1.048 10 K CA 1.470 57.758 56.287 0.001 0.000 0.929 10 K CB -0.244 32.253 32.500 -0.006 0.000 0.713 10 K HN 0.369 nan 8.250 nan 0.000 0.439 11 R N 0.033 120.589 120.500 0.095 0.000 2.115 11 R HA -0.057 4.283 4.340 0.000 0.000 0.230 11 R C 2.489 178.855 176.300 0.109 0.000 1.111 11 R CA 1.100 57.272 56.100 0.120 0.000 0.976 11 R CB -0.444 29.906 30.300 0.083 0.000 0.870 11 R HN 0.316 nan 8.270 nan 0.000 0.445 12 G N 1.467 110.316 108.800 0.082 0.000 2.469 12 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 12 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 12 G C 1.391 176.341 174.900 0.084 0.000 1.150 12 G CA 1.020 46.161 45.100 0.068 0.000 0.763 12 G HN 0.212 nan 8.290 nan 0.000 0.561 13 M N 1.652 121.326 119.600 0.123 0.000 2.108 13 M HA 0.141 4.622 4.480 0.000 0.000 0.261 13 M C 2.626 179.002 176.300 0.128 0.000 1.066 13 M CA 1.864 57.259 55.300 0.159 0.000 1.107 13 M CB -0.481 32.268 32.600 0.249 0.000 1.356 13 M HN 0.207 nan 8.290 nan 0.000 0.406 14 A N -0.219 122.683 122.820 0.137 0.000 1.902 14 A HA -0.135 4.185 4.320 0.000 0.000 0.217 14 A C 2.009 179.588 177.584 -0.008 0.000 1.181 14 A CA 1.762 53.750 52.037 -0.080 0.000 0.623 14 A CB -0.832 18.103 19.000 -0.109 0.000 0.818 14 A HN 0.611 nan 8.150 nan 0.000 0.443 15 E N -0.268 119.960 120.200 0.046 0.000 2.118 15 E HA -0.169 4.181 4.350 0.000 0.000 0.195 15 E C 1.781 178.411 176.600 0.051 0.000 0.992 15 E CA 1.071 57.504 56.400 0.055 0.000 0.804 15 E CB -0.377 29.354 29.700 0.051 0.000 0.741 15 E HN 0.532 nan 8.360 nan 0.000 0.458 16 M N 0.440 120.065 119.600 0.042 0.000 2.630 16 M HA -0.048 4.432 4.480 0.000 0.000 0.254 16 M C 1.532 177.853 176.300 0.033 0.000 1.092 16 M CA 0.878 56.200 55.300 0.035 0.000 1.087 16 M CB -0.300 32.321 32.600 0.034 0.000 1.453 16 M HN 0.010 nan 8.290 nan 0.000 0.509 17 Q N 0.371 120.193 119.800 0.036 0.000 2.425 17 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 17 Q C 0.240 176.358 176.000 0.196 0.000 0.933 17 Q CA 0.196 56.040 55.803 0.068 0.000 0.939 17 Q CB 0.320 29.023 28.738 -0.059 0.000 1.044 17 Q HN 0.489 nan 8.270 nan 0.000 0.513 18 K N 0.331 120.821 120.400 0.149 0.000 2.485 18 K HA 0.095 4.415 4.320 0.000 0.000 0.277 18 K C 0.845 177.432 176.600 -0.022 0.000 0.990 18 K CA 0.849 57.194 56.287 0.096 0.000 0.994 18 K CB 0.233 32.770 32.500 0.061 0.000 0.906 18 K HN 0.325 nan 8.250 nan 0.000 0.488 19 G N 1.382 110.088 108.800 -0.157 0.000 2.155 19 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 19 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 19 G C 0.340 175.145 174.900 -0.157 0.000 0.983 19 G CA 0.140 45.142 45.100 -0.163 0.000 0.676 19 G HN 0.877 nan 8.290 nan 0.000 0.528 20 G N -1.800 106.902 108.800 -0.162 0.000 2.735 20 G HA2 0.752 4.712 3.960 0.000 0.000 0.301 20 G HA3 0.752 4.712 3.960 0.000 0.000 0.301 20 G C -0.701 174.114 174.900 -0.141 0.000 1.279 20 G CA -0.171 44.867 45.100 -0.104 0.000 1.019 20 G HN 0.913 nan 8.290 nan 0.000 0.497 21 V N 0.668 120.534 119.914 -0.079 0.000 2.417 21 V HA 0.419 4.539 4.120 0.000 0.000 0.291 21 V C -0.185 175.879 176.094 -0.050 0.000 1.024 21 V CA -0.481 61.776 62.300 -0.070 0.000 0.861 21 V CB 1.278 33.076 31.823 -0.041 0.000 0.985 21 V HN 0.512 nan 8.190 nan 0.000 0.436 22 I N 5.473 125.977 120.570 -0.110 0.000 2.359 22 I HA 0.483 4.653 4.170 0.000 0.000 0.294 22 I C -0.172 175.969 176.117 0.041 0.000 0.987 22 I CA -0.239 60.991 61.300 -0.117 0.000 1.225 22 I CB 1.517 39.252 38.000 -0.441 0.000 1.366 22 I HN 0.428 nan 8.210 nan 0.000 0.466 23 M N 4.766 124.427 119.600 0.100 0.000 2.243 23 M HA 0.313 4.793 4.480 0.000 0.000 0.324 23 M C -1.088 175.332 176.300 0.200 0.000 1.031 23 M CA -0.876 54.525 55.300 0.168 0.000 0.949 23 M CB 1.631 34.342 32.600 0.184 0.000 1.615 23 M HN 0.370 nan 8.290 nan 0.000 0.430 24 D N 3.149 123.680 120.400 0.218 0.000 2.450 24 D HA 0.282 4.922 4.640 0.000 0.000 0.247 24 D C -0.520 175.891 176.300 0.185 0.000 1.162 24 D CA 0.313 54.423 54.000 0.182 0.000 0.879 24 D CB 0.739 41.636 40.800 0.161 0.000 1.163 24 D HN 0.389 nan 8.370 nan 0.000 0.472 25 V N 0.551 120.513 119.914 0.080 0.000 2.876 25 V HA 0.527 4.647 4.120 0.000 0.000 0.312 25 V C 0.598 176.649 176.094 -0.071 0.000 1.085 25 V CA -0.852 61.418 62.300 -0.050 0.000 0.945 25 V CB 1.866 33.641 31.823 -0.081 0.000 1.017 25 V HN 0.512 nan 8.190 nan 0.000 0.428 26 I N -0.062 120.423 120.570 -0.141 0.000 4.139 26 I HA 0.544 4.714 4.170 0.000 0.000 0.335 26 I C 0.262 176.320 176.117 -0.099 0.000 1.327 26 I CA 0.207 61.450 61.300 -0.094 0.000 1.112 26 I CB 0.081 38.033 38.000 -0.080 0.000 1.058 26 I HN 0.876 nan 8.210 nan 0.000 0.396 27 N N 0.261 118.880 118.700 -0.136 0.000 3.039 27 N HA 0.499 5.239 4.740 0.000 0.000 0.257 27 N C 0.406 175.853 175.510 -0.104 0.000 1.497 27 N CA -0.239 52.748 53.050 -0.105 0.000 0.861 27 N CB 0.974 39.401 38.487 -0.101 0.000 1.479 27 N HN -0.121 nan 8.380 nan 0.000 0.547 28 A N -0.398 122.380 122.820 -0.070 0.000 1.933 28 A HA -0.193 4.127 4.320 0.000 0.000 0.218 28 A C 1.781 179.330 177.584 -0.058 0.000 1.175 28 A CA 1.913 53.919 52.037 -0.051 0.000 0.628 28 A CB -1.011 17.970 19.000 -0.032 0.000 0.814 28 A HN 0.844 nan 8.150 nan 0.000 0.444 29 E N -0.266 119.888 120.200 -0.076 0.000 2.031 29 E HA -0.261 4.089 4.350 0.000 0.000 0.193 29 E C 2.163 178.704 176.600 -0.099 0.000 0.994 29 E CA 1.438 57.798 56.400 -0.067 0.000 0.800 29 E CB -0.220 29.438 29.700 -0.069 0.000 0.752 29 E HN 0.757 nan 8.360 nan 0.000 0.447 30 Q N -0.035 119.610 119.800 -0.258 0.000 2.084 30 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 30 Q C 2.254 178.157 176.000 -0.161 0.000 0.978 30 Q CA 1.286 56.770 55.803 -0.532 0.000 0.844 30 Q CB -0.206 27.889 28.738 -1.072 0.000 0.898 30 Q HN 0.363 nan 8.270 nan 0.000 0.426 31 A N 1.570 124.327 122.820 -0.104 0.000 1.917 31 A HA -0.257 4.063 4.320 0.000 0.000 0.219 31 A C 1.955 179.562 177.584 0.040 0.000 1.182 31 A CA 1.737 53.771 52.037 -0.005 0.000 0.633 31 A CB -0.354 18.636 19.000 -0.018 0.000 0.819 31 A HN 0.197 nan 8.150 nan 0.000 0.448 32 K N -0.728 119.688 120.400 0.027 0.000 2.057 32 K HA 0.004 4.324 4.320 0.000 0.000 0.206 32 K C 1.839 178.488 176.600 0.081 0.000 1.050 32 K CA 1.327 57.641 56.287 0.045 0.000 0.935 32 K CB -0.340 32.177 32.500 0.029 0.000 0.715 32 K HN 0.533 nan 8.250 nan 0.000 0.439 33 I N 1.183 121.828 120.570 0.124 0.000 2.151 33 I HA -0.349 3.821 4.170 0.000 0.000 0.243 33 I C 2.506 178.733 176.117 0.184 0.000 1.080 33 I CA 1.390 62.803 61.300 0.188 0.000 1.339 33 I CB -0.424 37.782 38.000 0.344 0.000 1.039 33 I HN 0.177 nan 8.210 nan 0.000 0.409 34 A N 0.259 123.219 122.820 0.233 0.000 1.865 34 A HA -0.306 4.014 4.320 0.000 0.000 0.217 34 A C 2.331 179.976 177.584 0.101 0.000 1.191 34 A CA 2.168 54.316 52.037 0.184 0.000 0.623 34 A CB -0.825 18.299 19.000 0.208 0.000 0.826 34 A HN 0.525 nan 8.150 nan 0.000 0.444 35 E N -0.272 119.977 120.200 0.082 0.000 2.085 35 E HA -0.246 4.104 4.350 0.000 0.000 0.194 35 E C 1.882 178.510 176.600 0.046 0.000 0.994 35 E CA 1.528 57.959 56.400 0.053 0.000 0.801 35 E CB -0.149 29.576 29.700 0.042 0.000 0.743 35 E HN 0.756 nan 8.360 nan 0.000 0.453 36 E N -0.346 119.886 120.200 0.054 0.000 2.152 36 E HA -0.093 4.257 4.350 0.000 0.000 0.192 36 E C 1.801 178.425 176.600 0.040 0.000 0.983 36 E CA 0.662 57.089 56.400 0.044 0.000 0.818 36 E CB 0.012 29.741 29.700 0.048 0.000 0.758 36 E HN 0.333 nan 8.360 nan 0.000 0.467 37 A N 0.209 123.059 122.820 0.049 0.000 2.209 37 A HA 0.141 4.461 4.320 0.000 0.000 0.212 37 A C 1.731 179.329 177.584 0.023 0.000 1.158 37 A CA 1.010 53.068 52.037 0.035 0.000 0.742 37 A CB -0.302 18.721 19.000 0.037 0.000 0.790 37 A HN 0.347 nan 8.150 nan 0.000 0.472 38 G N -2.268 106.546 108.800 0.024 0.000 2.144 38 G HA2 0.154 4.114 3.960 0.000 0.000 0.218 38 G HA3 0.154 4.114 3.960 0.000 0.000 0.218 38 G C 0.391 175.297 174.900 0.010 0.000 0.988 38 G CA 0.166 45.273 45.100 0.013 0.000 0.659 38 G HN 1.562 nan 8.290 nan 0.000 0.522 39 A N -0.042 122.791 122.820 0.022 0.000 2.531 39 A HA 0.568 4.888 4.320 0.000 0.000 0.236 39 A C 1.842 179.432 177.584 0.011 0.000 1.062 39 A CA 0.915 52.964 52.037 0.019 0.000 0.760 39 A CB 0.545 19.572 19.000 0.044 0.000 0.995 39 A HN 1.651 nan 8.150 nan 0.000 0.501 40 V N -0.824 119.089 119.914 -0.002 0.000 3.235 40 V HA 0.527 4.647 4.120 0.000 0.000 0.259 40 V C 0.762 176.851 176.094 -0.009 0.000 1.133 40 V CA 1.096 63.393 62.300 -0.004 0.000 1.128 40 V CB -1.465 30.357 31.823 -0.002 0.000 0.757 40 V HN 1.814 nan 8.190 nan 0.000 0.469 41 A N -0.040 122.773 122.820 -0.012 0.000 2.601 41 A HA 0.776 5.096 4.320 0.000 0.000 0.291 41 A C -0.873 176.725 177.584 0.022 0.000 1.075 41 A CA 0.018 52.052 52.037 -0.005 0.000 0.671 41 A CB 1.688 20.664 19.000 -0.039 0.000 1.277 41 A HN 1.277 nan 8.150 nan 0.000 0.417 42 V N -1.539 118.400 119.914 0.041 0.000 2.715 42 V HA 0.886 5.007 4.120 0.000 0.000 0.310 42 V C -0.266 175.875 176.094 0.079 0.000 1.054 42 V CA -0.755 61.586 62.300 0.068 0.000 0.928 42 V CB 1.599 33.459 31.823 0.060 0.000 1.007 42 V HN 1.195 nan 8.190 nan 0.000 0.437 43 M N 4.497 124.162 119.600 0.108 0.000 2.047 43 M HA 0.767 5.247 4.480 0.000 0.000 0.342 43 M C 0.051 176.393 176.300 0.069 0.000 1.058 43 M CA -0.474 54.893 55.300 0.111 0.000 0.991 43 M CB 0.295 32.996 32.600 0.169 0.000 1.474 43 M HN 1.134 nan 8.290 nan 0.000 0.419 44 A N 6.625 129.469 122.820 0.041 0.000 2.451 44 A HA 0.597 4.917 4.320 0.000 0.000 0.266 44 A C -0.881 176.710 177.584 0.012 0.000 1.119 44 A CA -0.215 51.832 52.037 0.016 0.000 0.786 44 A CB -0.287 18.716 19.000 0.005 0.000 1.061 44 A HN 0.916 nan 8.150 nan 0.000 0.503 45 L N 1.691 122.917 121.223 0.004 0.000 2.341 45 L HA 0.414 4.754 4.340 0.000 0.000 0.267 45 L C 1.254 178.118 176.870 -0.011 0.000 1.009 45 L CA -0.499 54.341 54.840 0.001 0.000 0.819 45 L CB 1.907 43.973 42.059 0.011 0.000 1.323 45 L HN 0.976 nan 8.230 nan 0.000 0.425 46 E N 0.999 121.192 120.200 -0.011 0.000 2.030 46 E HA 0.094 4.444 4.350 0.000 0.000 0.189 46 E C 0.146 176.737 176.600 -0.015 0.000 0.974 46 E CA 0.800 57.190 56.400 -0.015 0.000 0.807 46 E CB 0.540 30.232 29.700 -0.014 0.000 0.771 46 E HN 0.474 nan 8.360 nan 0.000 0.451 47 R N -0.519 119.975 120.500 -0.009 0.000 2.836 47 R HA 0.378 4.718 4.340 0.000 0.000 0.269 47 R C -1.282 175.019 176.300 0.002 0.000 1.010 47 R CA -0.921 55.176 56.100 -0.005 0.000 0.930 47 R CB 2.239 32.536 30.300 -0.005 0.000 1.218 47 R HN -0.085 nan 8.270 nan 0.000 0.473 48 V N 3.315 123.233 119.914 0.007 0.000 2.458 48 V HA 0.014 4.134 4.120 0.000 0.000 0.287 48 V C -1.639 174.460 176.094 0.009 0.000 1.009 48 V CA -0.691 61.617 62.300 0.014 0.000 1.091 48 V CB 0.737 32.572 31.823 0.020 0.000 0.960 48 V HN 0.676 nan 8.190 nan 0.000 0.476 49 P HA -0.181 nan 4.420 nan 0.000 0.217 49 P C 1.529 178.832 177.300 0.005 0.000 1.148 49 P CA 1.688 64.791 63.100 0.004 0.000 0.828 49 P CB 0.237 31.938 31.700 0.001 0.000 0.783 50 A N -0.179 122.645 122.820 0.007 0.000 1.972 50 A HA -0.210 4.111 4.320 0.000 0.000 0.219 50 A C 1.907 179.494 177.584 0.006 0.000 1.169 50 A CA 1.888 53.930 52.037 0.007 0.000 0.635 50 A CB -1.251 17.755 19.000 0.010 0.000 0.810 50 A HN 0.101 nan 8.150 nan 0.000 0.446 51 D N 0.363 120.767 120.400 0.006 0.000 2.104 51 D HA -0.154 4.486 4.640 0.000 0.000 0.194 51 D C 1.844 178.146 176.300 0.003 0.000 0.994 51 D CA 1.457 55.460 54.000 0.005 0.000 0.830 51 D CB -0.411 40.392 40.800 0.004 0.000 0.959 51 D HN 0.555 nan 8.370 nan 0.000 0.452 52 I N 0.674 121.245 120.570 0.003 0.000 2.090 52 I HA -0.217 3.953 4.170 0.000 0.000 0.236 52 I C 2.586 178.704 176.117 0.002 0.000 1.064 52 I CA 1.076 62.377 61.300 0.002 0.000 1.324 52 I CB -0.214 37.787 38.000 0.001 0.000 1.044 52 I HN -0.118 nan 8.210 nan 0.000 0.399 53 R N 0.871 121.372 120.500 0.003 0.000 2.120 53 R HA -0.067 4.273 4.340 0.000 0.000 0.234 53 R C 2.228 178.530 176.300 0.003 0.000 1.123 53 R CA 1.389 57.490 56.100 0.003 0.000 0.975 53 R CB -0.465 29.836 30.300 0.002 0.000 0.866 53 R HN 0.390 nan 8.270 nan 0.000 0.446 54 A N 0.797 123.619 122.820 0.003 0.000 2.168 54 A HA 0.092 4.412 4.320 0.000 0.000 0.215 54 A C 1.780 179.366 177.584 0.003 0.000 1.152 54 A CA 1.145 53.184 52.037 0.003 0.000 0.716 54 A CB -0.013 18.990 19.000 0.004 0.000 0.794 54 A HN 0.303 nan 8.150 nan 0.000 0.465 55 A N -1.569 121.253 122.820 0.003 0.000 2.460 55 A HA 0.465 4.785 4.320 0.000 0.000 0.258 55 A C 1.600 179.186 177.584 0.002 0.000 1.300 55 A CA 0.833 52.871 52.037 0.002 0.000 0.913 55 A CB -0.974 18.028 19.000 0.002 0.000 1.031 55 A HN 1.676 nan 8.150 nan 0.000 0.512 56 G N -1.255 107.546 108.800 0.002 0.000 2.189 56 G HA2 -0.141 3.819 3.960 0.000 0.000 0.267 56 G HA3 -0.141 3.819 3.960 0.000 0.000 0.267 56 G C 0.796 175.697 174.900 0.002 0.000 0.975 56 G CA 0.589 45.690 45.100 0.002 0.000 0.644 56 G HN 1.387 nan 8.290 nan 0.000 0.537 57 G N -1.416 107.385 108.800 0.003 0.000 2.557 57 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 57 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 57 G C -0.103 174.799 174.900 0.004 0.000 1.237 57 G CA 0.030 45.132 45.100 0.003 0.000 0.978 57 G HN 0.875 nan 8.290 nan 0.000 0.498 58 V N 0.617 120.535 119.914 0.006 0.000 2.383 58 V HA 0.547 4.667 4.120 0.000 0.000 0.275 58 V C 0.630 176.728 176.094 0.006 0.000 1.036 58 V CA -0.629 61.675 62.300 0.008 0.000 0.889 58 V CB 0.913 32.744 31.823 0.013 0.000 0.985 58 V HN 0.942 nan 8.190 nan 0.000 0.459 59 A N 6.910 129.733 122.820 0.005 0.000 2.252 59 A HA 0.745 5.065 4.320 0.000 0.000 0.309 59 A C 0.211 177.795 177.584 0.000 0.000 1.285 59 A CA -0.512 51.526 52.037 0.001 0.000 0.900 59 A CB 0.343 19.343 19.000 -0.000 0.000 1.157 59 A HN 0.881 nan 8.150 nan 0.000 0.536 60 R N 1.731 122.226 120.500 -0.008 0.000 2.943 60 R HA 0.534 4.874 4.340 0.000 0.000 0.246 60 R C 0.130 176.406 176.300 -0.041 0.000 1.201 60 R CA -1.120 54.965 56.100 -0.025 0.000 1.056 60 R CB 1.032 31.316 30.300 -0.027 0.000 1.243 60 R HN 0.844 nan 8.270 nan 0.000 0.498 61 M N 1.551 121.106 119.600 -0.076 0.000 2.235 61 M HA 0.039 4.519 4.480 0.000 0.000 0.336 61 M C -0.230 176.042 176.300 -0.046 0.000 1.146 61 M CA 0.361 55.619 55.300 -0.070 0.000 1.018 61 M CB 0.546 33.080 32.600 -0.110 0.000 1.694 61 M HN 0.749 nan 8.290 nan 0.000 0.451 62 A N 4.062 126.862 122.820 -0.033 0.000 2.498 62 A HA 0.033 4.353 4.320 0.000 0.000 0.239 62 A C -0.051 177.518 177.584 -0.026 0.000 1.068 62 A CA -0.296 51.727 52.037 -0.025 0.000 0.766 62 A CB -0.002 18.987 19.000 -0.019 0.000 1.003 62 A HN 0.883 nan 8.150 nan 0.000 0.497 63 D N 2.585 122.972 120.400 -0.021 0.000 2.662 63 D HA -0.017 4.623 4.640 0.000 0.000 0.237 63 D C -1.382 174.908 176.300 -0.018 0.000 1.154 63 D CA -0.908 53.081 54.000 -0.019 0.000 0.861 63 D CB 0.651 41.441 40.800 -0.016 0.000 1.146 63 D HN 0.171 nan 8.370 nan 0.000 0.518 64 P HA -0.141 nan 4.420 nan 0.000 0.218 64 P C 1.258 178.551 177.300 -0.013 0.000 1.146 64 P CA 1.202 64.294 63.100 -0.015 0.000 0.820 64 P CB 0.169 31.862 31.700 -0.012 0.000 0.778 65 T N -0.536 114.010 114.554 -0.012 0.000 2.684 65 T HA -0.155 4.195 4.350 0.000 0.000 0.267 65 T C 1.742 176.434 174.700 -0.014 0.000 1.036 65 T CA 1.202 63.294 62.100 -0.012 0.000 1.148 65 T CB -0.878 67.983 68.868 -0.011 0.000 0.863 65 T HN 0.113 nan 8.240 nan 0.000 0.436 66 I N 0.782 121.342 120.570 -0.016 0.000 2.163 66 I HA -0.178 3.992 4.170 0.000 0.000 0.243 66 I C 2.494 178.601 176.117 -0.017 0.000 1.085 66 I CA 0.998 62.286 61.300 -0.019 0.000 1.347 66 I CB -0.508 37.480 38.000 -0.022 0.000 1.044 66 I HN 0.097 nan 8.210 nan 0.000 0.408 67 V N 0.667 120.572 119.914 -0.015 0.000 2.287 67 V HA -0.301 3.819 4.120 0.000 0.000 0.248 67 V C 2.355 178.443 176.094 -0.010 0.000 1.053 67 V CA 2.009 64.302 62.300 -0.012 0.000 1.027 67 V CB -0.736 31.080 31.823 -0.012 0.000 0.646 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 E N -0.246 119.948 120.200 -0.010 0.000 2.058 68 E HA -0.267 4.083 4.350 0.000 0.000 0.194 68 E C 2.315 178.909 176.600 -0.009 0.000 0.997 68 E CA 1.501 57.896 56.400 -0.009 0.000 0.801 68 E CB -0.180 29.515 29.700 -0.008 0.000 0.746 68 E HN 0.650 nan 8.360 nan 0.000 0.450 69 E N 0.158 120.351 120.200 -0.012 0.000 2.070 69 E HA -0.222 4.128 4.350 0.000 0.000 0.197 69 E C 2.175 178.767 176.600 -0.014 0.000 1.004 69 E CA 1.520 57.912 56.400 -0.014 0.000 0.805 69 E CB 0.049 29.738 29.700 -0.019 0.000 0.744 69 E HN 0.082 nan 8.360 nan 0.000 0.451 70 V N 0.888 120.793 119.914 -0.015 0.000 2.307 70 V HA -0.287 3.833 4.120 0.000 0.000 0.245 70 V C 2.334 178.426 176.094 -0.004 0.000 1.045 70 V CA 1.715 64.007 62.300 -0.012 0.000 1.024 70 V CB -0.395 31.421 31.823 -0.012 0.000 0.651 70 V HN 0.342 nan 8.190 nan 0.000 0.449 71 M N 0.050 119.649 119.600 -0.003 0.000 2.149 71 M HA -0.176 4.304 4.480 0.000 0.000 0.261 71 M C 1.953 178.254 176.300 0.000 0.000 1.064 71 M CA 1.621 56.921 55.300 0.000 0.000 1.102 71 M CB -0.516 32.083 32.600 -0.001 0.000 1.369 71 M HN 0.408 nan 8.290 nan 0.000 0.408 72 N N -0.004 118.694 118.700 -0.002 0.000 2.457 72 N HA 0.027 4.767 4.740 0.000 0.000 0.180 72 N C 1.416 176.925 175.510 -0.001 0.000 1.050 72 N CA 1.023 54.072 53.050 -0.002 0.000 0.906 72 N CB 0.142 38.627 38.487 -0.003 0.000 0.968 72 N HN 0.298 nan 8.380 nan 0.000 0.445 73 A N 0.560 123.379 122.820 -0.002 0.000 2.095 73 A HA 0.137 4.457 4.320 0.000 0.000 0.212 73 A C 1.082 178.669 177.584 0.005 0.000 1.162 73 A CA 0.301 52.338 52.037 -0.001 0.000 0.753 73 A CB 0.153 19.149 19.000 -0.006 0.000 0.840 73 A HN 0.082 nan 8.150 nan 0.000 0.468 74 V N -3.262 116.657 119.914 0.008 0.000 3.126 74 V HA 0.725 4.845 4.120 0.000 0.000 0.314 74 V C 0.499 176.600 176.094 0.012 0.000 1.138 74 V CA 0.145 62.452 62.300 0.013 0.000 1.034 74 V CB 1.641 33.475 31.823 0.018 0.000 1.075 74 V HN 0.439 nan 8.190 nan 0.000 0.442 75 S N 0.921 116.629 115.700 0.014 0.000 2.559 75 S HA 0.354 4.824 4.470 0.000 0.000 0.226 75 S C 0.566 175.174 174.600 0.014 0.000 1.000 75 S CA 0.180 58.388 58.200 0.013 0.000 0.948 75 S CB -0.686 62.521 63.200 0.012 0.000 0.870 75 S HN 1.020 nan 8.310 nan 0.000 0.497 76 I N -0.541 120.039 120.570 0.017 0.000 2.764 76 I HA 0.566 4.736 4.170 0.000 0.000 0.294 76 I C -2.745 173.384 176.117 0.019 0.000 1.045 76 I CA -2.734 58.576 61.300 0.017 0.000 1.340 76 I CB -0.308 37.703 38.000 0.018 0.000 1.436 76 I HN -0.203 nan 8.210 nan 0.000 0.567 77 P HA 0.088 nan 4.420 nan 0.000 0.267 77 P C -0.861 176.457 177.300 0.029 0.000 1.201 77 P CA -0.076 63.041 63.100 0.028 0.000 0.775 77 P CB 0.546 32.267 31.700 0.036 0.000 0.854 78 V N 3.768 123.702 119.914 0.033 0.000 2.483 78 V HA 0.374 4.494 4.120 0.000 0.000 0.297 78 V C 0.199 176.318 176.094 0.043 0.000 1.027 78 V CA -0.337 61.983 62.300 0.033 0.000 0.855 78 V CB 1.330 33.164 31.823 0.019 0.000 0.995 78 V HN 0.485 nan 8.190 nan 0.000 0.424 79 M N 3.499 123.134 119.600 0.059 0.000 2.528 79 M HA 0.897 5.377 4.480 0.000 0.000 0.318 79 M C -0.118 176.208 176.300 0.044 0.000 1.195 79 M CA -0.516 54.828 55.300 0.073 0.000 1.000 79 M CB 2.163 34.836 32.600 0.122 0.000 1.615 79 M HN 0.726 nan 8.290 nan 0.000 0.469 80 A N 1.318 124.151 122.820 0.022 0.000 2.606 80 A HA 0.688 5.008 4.320 0.000 0.000 0.293 80 A C -1.497 176.085 177.584 -0.004 0.000 1.082 80 A CA -0.950 51.090 52.037 0.005 0.000 0.685 80 A CB 1.669 20.662 19.000 -0.012 0.000 1.284 80 A HN 0.789 nan 8.150 nan 0.000 0.408 81 K N 0.505 120.903 120.400 -0.004 0.000 2.156 81 K HA 0.672 4.992 4.320 0.000 0.000 0.271 81 K C -0.254 176.343 176.600 -0.005 0.000 0.995 81 K CA -0.205 56.080 56.287 -0.002 0.000 0.890 81 K CB 2.007 34.504 32.500 -0.005 0.000 1.073 81 K HN 0.840 nan 8.250 nan 0.000 0.454 82 A N 3.034 125.865 122.820 0.019 0.000 2.337 82 A HA 0.436 4.756 4.320 0.000 0.000 0.329 82 A C -0.443 177.163 177.584 0.037 0.000 1.146 82 A CA -0.838 51.214 52.037 0.026 0.000 0.800 82 A CB 0.748 19.795 19.000 0.080 0.000 1.220 82 A HN 0.745 nan 8.150 nan 0.000 0.472 83 R N 0.893 121.411 120.500 0.030 0.000 2.623 83 R HA 0.142 4.482 4.340 0.000 0.000 0.271 83 R C -0.413 175.921 176.300 0.056 0.000 1.043 83 R CA 0.133 56.264 56.100 0.051 0.000 1.083 83 R CB 0.187 30.544 30.300 0.094 0.000 0.974 83 R HN 0.657 nan 8.270 nan 0.000 0.436 84 I N 2.395 122.955 120.570 -0.017 0.000 2.821 84 I HA -0.162 4.008 4.170 0.000 0.000 0.294 84 I C 1.470 177.541 176.117 -0.076 0.000 1.210 84 I CA 1.435 62.666 61.300 -0.116 0.000 1.430 84 I CB 0.341 38.166 38.000 -0.292 0.000 1.356 84 I HN 1.012 nan 8.210 nan 0.000 0.563 85 G N 4.312 113.083 108.800 -0.048 0.000 2.179 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 85 G C 0.452 175.390 174.900 0.064 0.000 0.977 85 G CA -0.236 44.870 45.100 0.010 0.000 0.641 85 G HN 0.755 nan 8.290 nan 0.000 0.533 86 H N 1.094 120.179 119.070 0.025 0.000 2.982 86 H HA 0.415 4.971 4.556 0.000 0.000 0.261 86 H C 1.968 177.353 175.328 0.095 0.000 1.603 86 H CA -0.064 56.015 56.048 0.050 0.000 1.398 86 H CB -0.440 29.345 29.762 0.038 0.000 1.693 86 H HN 0.360 nan 8.280 nan 0.000 0.535 87 I N 2.864 123.579 120.570 0.242 0.000 2.194 87 I HA -0.330 3.840 4.170 0.000 0.000 0.246 87 I C 2.079 178.386 176.117 0.316 0.000 1.093 87 I CA 0.995 62.459 61.300 0.273 0.000 1.355 87 I CB -0.001 38.089 38.000 0.150 0.000 1.046 87 I HN 0.336 nan 8.210 nan 0.000 0.413 88 V N 0.155 120.275 119.914 0.344 0.000 2.407 88 V HA -0.192 3.928 4.120 0.000 0.000 0.245 88 V C 2.306 178.517 176.094 0.195 0.000 1.041 88 V CA 1.531 63.986 62.300 0.257 0.000 1.040 88 V CB -0.621 31.337 31.823 0.225 0.000 0.671 88 V HN 0.387 nan 8.190 nan 0.000 0.455 89 E N 0.602 120.879 120.200 0.130 0.000 2.070 89 E HA -0.272 4.078 4.350 0.000 0.000 0.197 89 E C 2.335 178.971 176.600 0.060 0.000 1.004 89 E CA 1.566 57.918 56.400 -0.080 0.000 0.805 89 E CB -0.320 29.169 29.700 -0.350 0.000 0.744 89 E HN 0.599 nan 8.360 nan 0.000 0.451 90 A N 1.341 124.267 122.820 0.176 0.000 1.902 90 A HA -0.167 4.153 4.320 0.000 0.000 0.217 90 A C 2.055 179.832 177.584 0.323 0.000 1.181 90 A CA 1.084 53.263 52.037 0.238 0.000 0.623 90 A CB -0.270 18.928 19.000 0.330 0.000 0.818 90 A HN 0.029 nan 8.150 nan 0.000 0.443 91 R N -0.392 120.336 120.500 0.379 0.000 2.120 91 R HA -0.054 4.286 4.340 0.000 0.000 0.234 91 R C 2.090 178.464 176.300 0.124 0.000 1.123 91 R CA 1.283 57.534 56.100 0.251 0.000 0.975 91 R CB -1.197 29.183 30.300 0.133 0.000 0.866 91 R HN 0.441 nan 8.270 nan 0.000 0.446 92 V N 1.583 121.554 119.914 0.094 0.000 2.307 92 V HA -0.208 3.912 4.120 0.000 0.000 0.245 92 V C 2.522 178.632 176.094 0.028 0.000 1.045 92 V CA 1.500 63.827 62.300 0.045 0.000 1.024 92 V CB -0.464 31.373 31.823 0.023 0.000 0.651 92 V HN 0.186 nan 8.190 nan 0.000 0.449 93 L N -0.149 121.087 121.223 0.023 0.000 2.042 93 L HA -0.245 4.095 4.340 0.000 0.000 0.210 93 L C 2.598 179.460 176.870 -0.013 0.000 1.076 93 L CA 2.170 57.004 54.840 -0.010 0.000 0.749 93 L CB -0.668 41.367 42.059 -0.039 0.000 0.893 93 L HN 0.454 nan 8.230 nan 0.000 0.432 94 E N 0.503 120.713 120.200 0.017 0.000 2.049 94 E HA -0.289 4.061 4.350 0.000 0.000 0.198 94 E C 2.212 178.820 176.600 0.014 0.000 1.007 94 E CA 1.452 57.865 56.400 0.021 0.000 0.809 94 E CB -0.064 29.707 29.700 0.119 0.000 0.749 94 E HN 0.455 nan 8.360 nan 0.000 0.450 95 A N 0.624 123.458 122.820 0.025 0.000 1.978 95 A HA -0.168 4.152 4.320 0.000 0.000 0.220 95 A C 2.096 179.681 177.584 0.003 0.000 1.170 95 A CA 1.673 53.717 52.037 0.012 0.000 0.636 95 A CB -0.473 18.536 19.000 0.015 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.448 96 M N -1.317 118.282 119.600 -0.001 0.000 2.618 96 M HA 0.143 4.623 4.480 0.000 0.000 0.240 96 M C 1.369 177.663 176.300 -0.010 0.000 1.123 96 M CA 0.779 56.076 55.300 -0.006 0.000 1.060 96 M CB 0.103 32.698 32.600 -0.008 0.000 1.535 96 M HN 0.627 nan 8.290 nan 0.000 0.507 97 G N 0.662 109.453 108.800 -0.014 0.000 2.148 97 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 97 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 97 G C 0.152 175.036 174.900 -0.026 0.000 0.981 97 G CA -0.100 44.988 45.100 -0.019 0.000 0.670 97 G HN 0.319 nan 8.290 nan 0.000 0.528 98 V N 1.249 121.143 119.914 -0.033 0.000 2.681 98 V HA 0.003 4.123 4.120 0.000 0.000 0.306 98 V C 1.521 177.582 176.094 -0.056 0.000 1.077 98 V CA 1.254 63.531 62.300 -0.038 0.000 1.224 98 V CB 0.828 32.621 31.823 -0.049 0.000 0.879 98 V HN 0.432 nan 8.190 nan 0.000 0.494 99 D N 2.920 123.309 120.400 -0.020 0.000 2.289 99 D HA 0.027 4.667 4.640 0.000 0.000 0.207 99 D C -0.199 176.084 176.300 -0.027 0.000 0.966 99 D CA 1.279 55.272 54.000 -0.011 0.000 0.868 99 D CB 0.480 41.309 40.800 0.049 0.000 0.943 99 D HN 0.594 nan 8.370 nan 0.000 0.514 100 Y N -0.087 120.144 120.300 -0.115 0.000 2.390 100 Y HA 0.299 4.849 4.550 0.000 0.000 0.324 100 Y C -0.997 174.783 175.900 -0.201 0.000 1.151 100 Y CA -0.664 57.343 58.100 -0.154 0.000 1.053 100 Y CB 1.625 40.033 38.460 -0.087 0.000 1.277 100 Y HN -0.299 nan 8.280 nan 0.000 0.432 101 I N 4.112 124.519 120.570 -0.273 0.000 2.336 101 I HA 0.201 4.371 4.170 0.000 0.000 0.292 101 I C -0.697 175.386 176.117 -0.056 0.000 0.991 101 I CA -0.593 60.526 61.300 -0.300 0.000 1.227 101 I CB 1.202 38.742 38.000 -0.765 0.000 1.366 101 I HN 0.526 nan 8.210 nan 0.000 0.466 102 D N 7.042 127.461 120.400 0.033 0.000 2.380 102 D HA 0.025 4.666 4.640 0.000 0.000 0.230 102 D C -0.071 176.289 176.300 0.100 0.000 1.154 102 D CA -0.171 53.869 54.000 0.065 0.000 0.859 102 D CB 0.772 41.562 40.800 -0.016 0.000 1.045 102 D HN 0.479 nan 8.370 nan 0.000 0.495 103 E N 2.980 123.293 120.200 0.189 0.000 2.003 103 E HA 0.136 4.486 4.350 0.000 0.000 0.279 103 E C -1.007 175.639 176.600 0.076 0.000 1.132 103 E CA -0.250 56.242 56.400 0.154 0.000 0.888 103 E CB 0.314 30.111 29.700 0.162 0.000 1.056 103 E HN 0.187 nan 8.360 nan 0.000 0.399 104 S N 3.656 119.377 115.700 0.034 0.000 2.449 104 S HA 0.068 4.538 4.470 0.000 0.000 0.310 104 S C 0.912 175.508 174.600 -0.006 0.000 1.096 104 S CA -0.771 57.430 58.200 0.001 0.000 1.095 104 S CB 1.245 64.434 63.200 -0.018 0.000 1.007 104 S HN 0.666 nan 8.310 nan 0.000 0.474 105 E N 4.359 124.555 120.200 -0.005 0.000 2.418 105 E HA -0.083 4.267 4.350 0.000 0.000 0.197 105 E C 1.595 178.189 176.600 -0.010 0.000 1.026 105 E CA 1.175 57.570 56.400 -0.008 0.000 0.862 105 E CB -0.524 29.178 29.700 0.003 0.000 0.799 105 E HN 0.574 nan 8.360 nan 0.000 0.518 106 V N -0.830 119.076 119.914 -0.013 0.000 3.129 106 V HA 0.166 4.286 4.120 0.000 0.000 0.259 106 V C 1.393 177.484 176.094 -0.006 0.000 1.116 106 V CA -0.002 62.293 62.300 -0.009 0.000 1.127 106 V CB -0.504 31.312 31.823 -0.010 0.000 0.742 106 V HN 0.042 nan 8.190 nan 0.000 0.474 107 L N 1.280 122.498 121.223 -0.007 0.000 2.466 107 L HA 0.283 4.623 4.340 0.000 0.000 0.257 107 L C 0.712 177.581 176.870 -0.003 0.000 1.189 107 L CA -0.135 54.703 54.840 -0.003 0.000 0.813 107 L CB 0.445 42.503 42.059 -0.003 0.000 1.118 107 L HN 0.118 nan 8.230 nan 0.000 0.471 108 T N 2.246 116.802 114.554 0.003 0.000 2.769 108 T HA 0.165 4.515 4.350 0.000 0.000 0.293 108 T C -2.270 172.432 174.700 0.004 0.000 0.931 108 T CA -0.890 61.212 62.100 0.003 0.000 1.139 108 T CB 0.427 69.301 68.868 0.010 0.000 0.881 108 T HN 0.301 nan 8.240 nan 0.000 0.532 109 P HA 0.104 nan 4.420 nan 0.000 0.264 109 P C 0.212 177.507 177.300 -0.008 0.000 1.183 109 P CA -0.026 63.055 63.100 -0.031 0.000 0.763 109 P CB 0.483 32.145 31.700 -0.063 0.000 0.807 110 A N 2.735 125.562 122.820 0.010 0.000 2.030 110 A HA 0.017 4.337 4.320 0.000 0.000 0.215 110 A C 0.758 178.324 177.584 -0.030 0.000 1.164 110 A CA 1.107 53.152 52.037 0.013 0.000 0.697 110 A CB -0.097 18.934 19.000 0.053 0.000 0.827 110 A HN 0.477 nan 8.150 nan 0.000 0.457 111 D N -0.768 119.607 120.400 -0.041 0.000 2.542 111 D HA 0.320 4.960 4.640 0.000 0.000 0.252 111 D C -0.153 176.089 176.300 -0.097 0.000 1.222 111 D CA -0.246 53.733 54.000 -0.035 0.000 0.895 111 D CB 1.315 42.132 40.800 0.029 0.000 1.207 111 D HN 0.246 nan 8.370 nan 0.000 0.558 112 E N 1.485 121.620 120.200 -0.109 0.000 2.478 112 E HA -0.002 4.348 4.350 0.000 0.000 0.194 112 E C 0.644 177.116 176.600 -0.213 0.000 1.045 112 E CA 0.495 56.813 56.400 -0.136 0.000 0.868 112 E CB 0.756 30.397 29.700 -0.098 0.000 0.885 112 E HN 0.500 nan 8.360 nan 0.000 0.505 113 E N -0.855 119.131 120.200 -0.357 0.000 2.330 113 E HA 0.100 4.450 4.350 0.000 0.000 0.200 113 E C -0.553 175.542 176.600 -0.842 0.000 0.922 113 E CA 0.184 56.146 56.400 -0.730 0.000 0.935 113 E CB 0.630 29.646 29.700 -1.140 0.000 0.917 113 E HN -0.017 nan 8.360 nan 0.000 0.491 114 F N 0.328 120.279 119.950 0.003 0.000 2.547 114 F HA 0.366 4.894 4.527 0.000 0.000 0.316 114 F C 0.315 176.121 175.800 0.009 0.000 1.121 114 F CA -1.006 57.013 58.000 0.032 0.000 0.911 114 F CB 1.119 40.124 39.000 0.009 0.000 1.179 114 F HN -0.108 nan 8.300 nan 0.000 0.443 115 H N 2.127 121.269 119.070 0.120 0.000 2.544 115 H HA 0.395 4.951 4.556 0.000 0.000 0.365 115 H C -0.054 175.283 175.328 0.014 0.000 1.268 115 H CA -0.768 55.300 56.048 0.033 0.000 1.400 115 H CB 1.224 30.974 29.762 -0.020 0.000 1.538 115 H HN 0.421 nan 8.280 nan 0.000 0.597 116 L N 1.717 122.967 121.223 0.044 0.000 2.525 116 L HA -0.113 4.227 4.340 0.000 0.000 0.278 116 L C 1.091 177.918 176.870 -0.071 0.000 1.218 116 L CA -0.021 54.787 54.840 -0.053 0.000 0.878 116 L CB -0.066 41.830 42.059 -0.272 0.000 1.127 116 L HN 0.472 nan 8.230 nan 0.000 0.492 117 N N 2.662 121.363 118.700 0.002 0.000 2.605 117 N HA -0.009 4.731 4.740 0.000 0.000 0.282 117 N C 0.696 176.228 175.510 0.037 0.000 1.206 117 N CA 0.306 53.362 53.050 0.010 0.000 1.074 117 N CB 0.288 38.796 38.487 0.035 0.000 1.434 117 N HN 0.441 nan 8.380 nan 0.000 0.506 118 K N 0.893 121.191 120.400 -0.171 0.000 2.365 118 K HA 0.037 4.357 4.320 0.000 0.000 0.199 118 K C 1.158 177.794 176.600 0.060 0.000 1.045 118 K CA 0.404 56.501 56.287 -0.316 0.000 0.962 118 K CB 0.232 32.317 32.500 -0.692 0.000 0.759 118 K HN 0.384 nan 8.250 nan 0.000 0.469 119 N N 1.673 120.403 118.700 0.051 0.000 2.192 119 N HA -0.191 4.549 4.740 0.000 0.000 0.188 119 N C 1.075 176.658 175.510 0.121 0.000 1.013 119 N CA 1.232 54.329 53.050 0.077 0.000 0.863 119 N CB 0.021 38.532 38.487 0.040 0.000 0.990 119 N HN 0.398 nan 8.380 nan 0.000 0.430 120 E N -0.830 119.467 120.200 0.161 0.000 2.481 120 E HA -0.019 4.331 4.350 0.000 0.000 0.195 120 E C -0.245 176.399 176.600 0.072 0.000 1.047 120 E CA 0.144 56.592 56.400 0.080 0.000 0.867 120 E CB 0.193 29.888 29.700 -0.009 0.000 0.858 120 E HN 0.336 nan 8.360 nan 0.000 0.513 121 Y N -0.795 119.554 120.300 0.082 0.000 2.432 121 Y HA 0.131 4.682 4.550 0.000 0.000 0.322 121 Y C 1.670 177.614 175.900 0.074 0.000 1.246 121 Y CA -0.314 57.859 58.100 0.122 0.000 1.268 121 Y CB 1.278 39.920 38.460 0.302 0.000 1.276 121 Y HN -0.253 nan 8.280 nan 0.000 0.499 122 T N -0.132 114.541 114.554 0.198 0.000 2.983 122 T HA 0.007 4.357 4.350 0.000 0.000 0.250 122 T C 0.326 175.052 174.700 0.043 0.000 1.037 122 T CA 0.175 62.327 62.100 0.087 0.000 1.142 122 T CB 0.000 68.892 68.868 0.040 0.000 0.876 122 T HN 0.335 nan 8.240 nan 0.000 0.455 123 V N 4.888 124.821 119.914 0.032 0.000 2.715 123 V HA 0.253 4.373 4.120 0.000 0.000 0.299 123 V C -2.248 173.696 176.094 -0.250 0.000 1.054 123 V CA -2.098 60.114 62.300 -0.147 0.000 1.077 123 V CB 1.125 32.825 31.823 -0.206 0.000 0.972 123 V HN 0.157 nan 8.190 nan 0.000 0.484 124 P HA 0.362 nan 4.420 nan 0.000 0.279 124 P C -1.349 175.506 177.300 -0.742 0.000 1.252 124 P CA -0.193 62.568 63.100 -0.565 0.000 0.811 124 P CB 0.723 31.860 31.700 -0.939 0.000 1.035 125 F N -0.439 119.360 119.950 -0.251 0.000 2.546 125 F HA 0.453 4.980 4.527 0.000 0.000 0.320 125 F C 0.256 176.206 175.800 0.250 0.000 1.076 125 F CA -1.003 56.989 58.000 -0.014 0.000 0.928 125 F CB 2.155 41.111 39.000 -0.074 0.000 1.189 125 F HN 0.014 nan 8.300 nan 0.000 0.465 126 V N 2.841 123.014 119.914 0.431 0.000 2.547 126 V HA 0.681 4.801 4.120 0.000 0.000 0.299 126 V C -1.042 175.143 176.094 0.153 0.000 1.040 126 V CA -0.413 62.031 62.300 0.240 0.000 0.913 126 V CB 1.229 33.106 31.823 0.089 0.000 0.992 126 V HN 0.924 nan 8.190 nan 0.000 0.449 127 C N 4.013 123.363 119.300 0.084 0.000 2.889 127 C HA 0.843 5.304 4.460 0.000 0.000 0.307 127 C C 0.658 175.647 174.990 -0.002 0.000 1.251 127 C CA -0.574 58.472 59.018 0.046 0.000 1.593 127 C CB 1.479 29.243 27.740 0.039 0.000 2.104 127 C HN 1.127 nan 8.230 nan 0.000 0.476 128 G N -0.155 108.638 108.800 -0.013 0.000 2.476 128 G HA2 0.642 4.602 3.960 0.000 0.000 0.286 128 G HA3 0.642 4.602 3.960 0.000 0.000 0.286 128 G C -0.454 174.419 174.900 -0.045 0.000 1.177 128 G CA -0.029 45.050 45.100 -0.035 0.000 0.870 128 G HN 1.409 nan 8.290 nan 0.000 0.528 129 C N -0.406 118.857 119.300 -0.063 0.000 3.311 129 C HA 0.749 5.209 4.460 0.000 0.000 0.325 129 C C 0.619 175.491 174.990 -0.196 0.000 1.352 129 C CA -1.039 57.917 59.018 -0.102 0.000 1.308 129 C CB 1.520 29.223 27.740 -0.061 0.000 1.619 129 C HN 0.830 nan 8.230 nan 0.000 0.469 130 R N 0.491 120.840 120.500 -0.253 0.000 2.394 130 R HA 0.362 4.702 4.340 0.000 0.000 0.220 130 R C -0.586 175.639 176.300 -0.126 0.000 0.887 130 R CA 0.696 56.547 56.100 -0.416 0.000 1.034 130 R CB 0.401 30.389 30.300 -0.520 0.000 1.179 130 R HN 0.965 nan 8.270 nan 0.000 0.561 131 D N -2.064 118.294 120.400 -0.070 0.000 2.692 131 D HA 0.020 4.661 4.640 0.000 0.000 0.303 131 D C 0.147 176.436 176.300 -0.018 0.000 1.278 131 D CA -0.815 53.174 54.000 -0.019 0.000 0.852 131 D CB 0.478 41.269 40.800 -0.015 0.000 1.375 131 D HN -0.214 nan 8.370 nan 0.000 0.453 132 L N 0.575 121.794 121.223 -0.006 0.000 2.141 132 L HA 0.247 4.587 4.340 0.000 0.000 0.209 132 L C 2.008 178.870 176.870 -0.015 0.000 1.094 132 L CA 2.424 57.260 54.840 -0.007 0.000 0.763 132 L CB -0.917 41.142 42.059 -0.001 0.000 0.908 132 L HN 0.732 nan 8.230 nan 0.000 0.437 133 G N -1.101 107.690 108.800 -0.016 0.000 2.433 133 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 133 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 133 G C 1.489 176.368 174.900 -0.034 0.000 1.186 133 G CA 0.733 45.822 45.100 -0.018 0.000 0.779 133 G HN 0.503 nan 8.290 nan 0.000 0.543 134 E N 0.408 120.580 120.200 -0.046 0.000 2.085 134 E HA -0.090 4.260 4.350 0.000 0.000 0.194 134 E C 2.796 179.353 176.600 -0.071 0.000 0.994 134 E CA 1.033 57.391 56.400 -0.070 0.000 0.801 134 E CB -0.247 29.405 29.700 -0.080 0.000 0.743 134 E HN 0.339 nan 8.360 nan 0.000 0.453 135 A N 0.486 123.277 122.820 -0.049 0.000 1.883 135 A HA -0.221 4.099 4.320 0.000 0.000 0.217 135 A C 2.446 180.010 177.584 -0.033 0.000 1.186 135 A CA 2.496 54.512 52.037 -0.034 0.000 0.624 135 A CB -1.265 17.727 19.000 -0.013 0.000 0.822 135 A HN 0.534 nan 8.150 nan 0.000 0.444 136 T N -2.531 112.005 114.554 -0.029 0.000 2.915 136 T HA -0.087 4.263 4.350 0.000 0.000 0.269 136 T C 1.915 176.595 174.700 -0.034 0.000 1.071 136 T CA 1.181 63.266 62.100 -0.025 0.000 1.132 136 T CB -0.301 68.556 68.868 -0.019 0.000 0.878 136 T HN 0.511 nan 8.240 nan 0.000 0.479 137 R N 0.505 120.974 120.500 -0.052 0.000 2.066 137 R HA 0.116 4.456 4.340 0.000 0.000 0.232 137 R C 2.977 179.220 176.300 -0.095 0.000 1.131 137 R CA 0.906 56.965 56.100 -0.069 0.000 0.955 137 R CB -0.142 30.105 30.300 -0.088 0.000 0.851 137 R HN 0.242 nan 8.270 nan 0.000 0.432 138 R N 0.844 121.273 120.500 -0.119 0.000 2.081 138 R HA -0.093 4.248 4.340 0.000 0.000 0.235 138 R C 2.268 178.530 176.300 -0.062 0.000 1.131 138 R CA 1.306 57.333 56.100 -0.123 0.000 0.960 138 R CB -0.747 29.487 30.300 -0.110 0.000 0.856 138 R HN 0.302 nan 8.270 nan 0.000 0.436 139 I N 0.773 121.322 120.570 -0.034 0.000 2.208 139 I HA -0.261 3.909 4.170 0.000 0.000 0.245 139 I C 2.519 178.629 176.117 -0.012 0.000 1.097 139 I CA 1.494 62.788 61.300 -0.009 0.000 1.363 139 I CB -0.485 37.515 38.000 0.001 0.000 1.051 139 I HN 0.093 nan 8.210 nan 0.000 0.413 140 A N 0.421 123.230 122.820 -0.019 0.000 1.972 140 A HA -0.206 4.114 4.320 0.000 0.000 0.219 140 A C 2.101 179.675 177.584 -0.016 0.000 1.169 140 A CA 1.551 53.581 52.037 -0.012 0.000 0.635 140 A CB -0.571 18.424 19.000 -0.008 0.000 0.810 140 A HN 0.487 nan 8.150 nan 0.000 0.446 141 E N -1.663 118.516 120.200 -0.035 0.000 2.478 141 E HA 0.210 4.560 4.350 0.000 0.000 0.198 141 E C 1.129 177.697 176.600 -0.053 0.000 1.046 141 E CA 0.379 56.753 56.400 -0.043 0.000 0.870 141 E CB -0.090 29.571 29.700 -0.066 0.000 0.818 141 E HN 0.754 nan 8.360 nan 0.000 0.527 142 G N 0.526 109.306 108.800 -0.033 0.000 2.205 142 G HA2 -0.195 3.765 3.960 0.000 0.000 0.180 142 G HA3 -0.195 3.765 3.960 0.000 0.000 0.180 142 G C 0.325 175.232 174.900 0.012 0.000 1.004 142 G CA -0.280 44.813 45.100 -0.011 0.000 0.670 142 G HN 0.424 nan 8.290 nan 0.000 0.496 143 A N 0.366 123.188 122.820 0.004 0.000 2.511 143 A HA 0.640 4.960 4.320 0.000 0.000 0.242 143 A C 1.316 178.965 177.584 0.109 0.000 1.069 143 A CA 1.375 53.459 52.037 0.078 0.000 0.763 143 A CB 0.461 19.494 19.000 0.056 0.000 1.001 143 A HN 0.905 nan 8.150 nan 0.000 0.498 144 S N 0.734 116.543 115.700 0.181 0.000 2.539 144 S HA 0.329 4.799 4.470 0.000 0.000 0.221 144 S C 0.186 174.913 174.600 0.212 0.000 0.987 144 S CA 0.215 58.527 58.200 0.187 0.000 0.929 144 S CB -0.268 63.047 63.200 0.191 0.000 0.832 144 S HN 0.789 nan 8.310 nan 0.000 0.492 145 M N 0.953 120.667 119.600 0.190 0.000 2.490 145 M HA 0.433 4.913 4.480 0.000 0.000 0.286 145 M C -2.502 173.838 176.300 0.067 0.000 1.185 145 M CA -0.505 54.842 55.300 0.079 0.000 0.912 145 M CB 1.215 33.773 32.600 -0.069 0.000 1.744 145 M HN -0.011 nan 8.290 nan 0.000 0.494 146 L N 2.843 124.095 121.223 0.050 0.000 2.323 146 L HA 0.769 5.109 4.340 0.000 0.000 0.265 146 L C -0.738 176.189 176.870 0.095 0.000 1.012 146 L CA -0.876 53.999 54.840 0.058 0.000 0.820 146 L CB 2.450 44.543 42.059 0.057 0.000 1.334 146 L HN 0.790 nan 8.230 nan 0.000 0.427 147 R N -1.272 119.269 120.500 0.068 0.000 2.836 147 R HA 0.637 4.977 4.340 0.000 0.000 0.269 147 R C -0.817 175.528 176.300 0.075 0.000 1.010 147 R CA -0.835 55.336 56.100 0.118 0.000 0.930 147 R CB 1.267 31.574 30.300 0.012 0.000 1.218 147 R HN 0.582 nan 8.270 nan 0.000 0.473 148 T N -1.006 113.622 114.554 0.122 0.000 2.856 148 T HA 0.146 4.496 4.350 0.000 0.000 0.306 148 T C 0.718 175.479 174.700 0.101 0.000 1.062 148 T CA -0.562 61.622 62.100 0.140 0.000 1.083 148 T CB 0.977 69.970 68.868 0.209 0.000 0.984 148 T HN 0.656 nan 8.240 nan 0.000 0.542 149 K N 1.388 121.854 120.400 0.108 0.000 2.116 149 K HA 0.163 4.483 4.320 0.000 0.000 0.203 149 K C 1.724 178.431 176.600 0.178 0.000 1.052 149 K CA 0.664 56.994 56.287 0.072 0.000 0.952 149 K CB -0.876 31.596 32.500 -0.047 0.000 0.729 149 K HN 0.975 nan 8.250 nan 0.000 0.446 150 G N 2.136 111.157 108.800 0.367 0.000 2.582 150 G HA2 -0.355 3.605 3.960 0.000 0.000 0.288 150 G HA3 -0.355 3.605 3.960 0.000 0.000 0.288 150 G C -0.381 174.597 174.900 0.131 0.000 1.247 150 G CA 0.370 45.561 45.100 0.150 0.000 0.972 150 G HN 0.408 nan 8.290 nan 0.000 0.557 151 E N 0.682 120.918 120.200 0.060 0.000 2.621 151 E HA 0.493 4.843 4.350 0.000 0.000 0.263 151 E C -2.813 173.807 176.600 0.034 0.000 1.033 151 E CA -1.738 54.690 56.400 0.045 0.000 0.778 151 E CB 1.599 31.313 29.700 0.023 0.000 1.426 151 E HN 0.314 nan 8.360 nan 0.000 0.394 152 P HA 0.210 nan 4.420 nan 0.000 0.271 152 P C 0.494 177.807 177.300 0.022 0.000 1.216 152 P CA 0.573 63.688 63.100 0.026 0.000 0.776 152 P CB 1.028 32.739 31.700 0.018 0.000 0.881 153 G N 1.676 110.489 108.800 0.022 0.000 2.143 153 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 153 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 153 G C 0.673 175.581 174.900 0.014 0.000 0.991 153 G CA 0.731 45.841 45.100 0.017 0.000 0.689 153 G HN 0.703 nan 8.290 nan 0.000 0.522 154 T N -3.871 110.693 114.554 0.016 0.000 2.959 154 T HA 0.449 4.799 4.350 0.000 0.000 0.254 154 T C 2.422 177.130 174.700 0.013 0.000 1.003 154 T CA 1.536 63.644 62.100 0.013 0.000 0.950 154 T CB 0.423 69.298 68.868 0.012 0.000 1.090 154 T HN 2.035 nan 8.240 nan 0.000 0.503 155 G N 2.207 111.018 108.800 0.018 0.000 2.200 155 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 155 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 155 G C 0.045 174.958 174.900 0.022 0.000 0.993 155 G CA 0.368 45.482 45.100 0.024 0.000 0.701 155 G HN 0.793 nan 8.290 nan 0.000 0.524 156 N N 0.117 118.825 118.700 0.013 0.000 2.414 156 N HA 0.384 5.124 4.740 0.000 0.000 0.256 156 N C 1.205 176.714 175.510 -0.002 0.000 1.029 156 N CA -0.767 52.286 53.050 0.005 0.000 0.948 156 N CB 0.768 39.254 38.487 -0.000 0.000 1.102 156 N HN 0.015 nan 8.380 nan 0.000 0.496 157 I N 4.576 125.145 120.570 -0.002 0.000 2.916 157 I HA -0.101 4.069 4.170 0.000 0.000 0.267 157 I C 1.851 177.944 176.117 -0.040 0.000 1.263 157 I CA 0.607 61.900 61.300 -0.011 0.000 1.471 157 I CB -0.171 37.828 38.000 -0.002 0.000 1.089 157 I HN 0.489 nan 8.210 nan 0.000 0.468 158 V N 0.395 120.282 119.914 -0.045 0.000 2.392 158 V HA -0.241 3.880 4.120 0.000 0.000 0.249 158 V C 2.320 178.333 176.094 -0.134 0.000 1.059 158 V CA 2.019 64.279 62.300 -0.068 0.000 1.051 158 V CB -0.332 31.463 31.823 -0.047 0.000 0.658 158 V HN 0.428 nan 8.190 nan 0.000 0.455 159 E N -0.111 119.989 120.200 -0.167 0.000 2.170 159 E HA 0.062 4.412 4.350 0.000 0.000 0.191 159 E C 2.251 178.517 176.600 -0.556 0.000 0.981 159 E CA 1.156 57.331 56.400 -0.374 0.000 0.830 159 E CB -0.538 29.030 29.700 -0.220 0.000 0.775 159 E HN 0.645 nan 8.360 nan 0.000 0.470 160 A N 1.253 123.942 122.820 -0.219 0.000 1.883 160 A HA -0.166 4.155 4.320 0.000 0.000 0.217 160 A C 2.589 180.107 177.584 -0.111 0.000 1.186 160 A CA 1.661 53.637 52.037 -0.102 0.000 0.624 160 A CB -0.849 18.147 19.000 -0.008 0.000 0.822 160 A HN 0.128 nan 8.150 nan 0.000 0.444 161 V N 0.042 119.893 119.914 -0.106 0.000 2.287 161 V HA -0.295 3.825 4.120 0.000 0.000 0.248 161 V C 2.680 178.722 176.094 -0.087 0.000 1.053 161 V CA 2.434 64.690 62.300 -0.074 0.000 1.027 161 V CB -0.813 30.976 31.823 -0.057 0.000 0.646 161 V HN 0.656 nan 8.190 nan 0.000 0.447 162 R N -0.704 119.694 120.500 -0.170 0.000 2.083 162 R HA -0.190 4.150 4.340 0.000 0.000 0.237 162 R C 2.318 178.610 176.300 -0.014 0.000 1.137 162 R CA 2.279 58.305 56.100 -0.125 0.000 0.951 162 R CB -0.362 29.825 30.300 -0.189 0.000 0.851 162 R HN 0.714 nan 8.270 nan 0.000 0.434 163 H N -0.987 118.088 119.070 0.009 0.000 2.363 163 H HA -0.106 4.450 4.556 0.000 0.000 0.301 163 H C 2.034 177.369 175.328 0.012 0.000 1.074 163 H CA 1.260 57.314 56.048 0.011 0.000 1.354 163 H CB -0.022 29.748 29.762 0.013 0.000 1.397 163 H HN 0.163 nan 8.280 nan 0.000 0.516 164 M N 1.041 120.708 119.600 0.112 0.000 2.099 164 M HA -0.111 4.369 4.480 0.000 0.000 0.262 164 M C 2.003 178.327 176.300 0.041 0.000 1.067 164 M CA 1.520 56.858 55.300 0.064 0.000 1.124 164 M CB -0.052 32.566 32.600 0.029 0.000 1.353 164 M HN -0.003 nan 8.290 nan 0.000 0.410 165 R N -0.483 120.033 120.500 0.027 0.000 2.096 165 R HA -0.161 4.179 4.340 0.000 0.000 0.235 165 R C 2.227 178.546 176.300 0.031 0.000 1.127 165 R CA 1.427 57.539 56.100 0.020 0.000 0.968 165 R CB -0.391 29.914 30.300 0.009 0.000 0.861 165 R HN 0.250 nan 8.270 nan 0.000 0.440 166 K N 0.745 121.176 120.400 0.051 0.000 1.984 166 K HA -0.073 4.247 4.320 0.000 0.000 0.209 166 K C 1.926 178.550 176.600 0.040 0.000 1.046 166 K CA 1.239 57.556 56.287 0.050 0.000 0.934 166 K CB -0.539 32.007 32.500 0.075 0.000 0.717 166 K HN -0.099 nan 8.250 nan 0.000 0.438 167 V N 1.995 121.938 119.914 0.047 0.000 2.282 167 V HA -0.315 3.805 4.120 0.000 0.000 0.249 167 V C 1.945 178.054 176.094 0.025 0.000 1.057 167 V CA 2.251 64.571 62.300 0.033 0.000 1.032 167 V CB -0.742 31.104 31.823 0.039 0.000 0.645 167 V HN 0.393 nan 8.190 nan 0.000 0.447 168 N N 0.427 119.142 118.700 0.026 0.000 2.166 168 N HA -0.116 4.624 4.740 0.000 0.000 0.186 168 N C 1.839 177.358 175.510 0.015 0.000 1.019 168 N CA 1.683 54.744 53.050 0.018 0.000 0.856 168 N CB -0.586 37.909 38.487 0.014 0.000 0.993 168 N HN 0.514 nan 8.380 nan 0.000 0.426 169 A N 1.018 123.849 122.820 0.017 0.000 1.930 169 A HA -0.141 4.179 4.320 0.000 0.000 0.217 169 A C 2.142 179.734 177.584 0.013 0.000 1.175 169 A CA 1.201 53.247 52.037 0.015 0.000 0.627 169 A CB -0.491 18.518 19.000 0.016 0.000 0.815 169 A HN 0.326 nan 8.150 nan 0.000 0.443 170 Q N -0.573 119.235 119.800 0.014 0.000 2.123 170 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 170 Q C 2.113 178.118 176.000 0.008 0.000 0.966 170 Q CA 1.386 57.196 55.803 0.011 0.000 0.845 170 Q CB -0.244 28.501 28.738 0.012 0.000 0.907 170 Q HN 0.499 nan 8.270 nan 0.000 0.439 171 V N 0.926 120.845 119.914 0.008 0.000 2.307 171 V HA -0.269 3.851 4.120 0.000 0.000 0.245 171 V C 2.197 178.294 176.094 0.004 0.000 1.045 171 V CA 1.747 64.050 62.300 0.004 0.000 1.024 171 V CB -0.500 31.327 31.823 0.007 0.000 0.651 171 V HN 0.301 nan 8.190 nan 0.000 0.449 172 R N 0.013 120.518 120.500 0.007 0.000 2.103 172 R HA -0.236 4.104 4.340 0.000 0.000 0.242 172 R C 2.469 178.773 176.300 0.006 0.000 1.142 172 R CA 1.966 58.070 56.100 0.007 0.000 0.960 172 R CB -0.390 29.915 30.300 0.009 0.000 0.858 172 R HN 0.465 nan 8.270 nan 0.000 0.439 173 K N 0.677 121.081 120.400 0.007 0.000 2.057 173 K HA -0.112 4.208 4.320 0.000 0.000 0.207 173 K C 2.000 178.603 176.600 0.005 0.000 1.049 173 K CA 1.258 57.549 56.287 0.007 0.000 0.931 173 K CB 0.038 32.543 32.500 0.009 0.000 0.714 173 K HN -0.007 nan 8.250 nan 0.000 0.440 174 V N 0.928 120.843 119.914 0.002 0.000 2.295 174 V HA -0.241 3.880 4.120 0.000 0.000 0.246 174 V C 2.332 178.422 176.094 -0.006 0.000 1.049 174 V CA 1.615 63.913 62.300 -0.004 0.000 1.024 174 V CB -0.177 31.639 31.823 -0.012 0.000 0.648 174 V HN 0.174 nan 8.190 nan 0.000 0.447 175 V N 0.184 120.095 119.914 -0.005 0.000 2.407 175 V HA -0.227 3.893 4.120 0.000 0.000 0.248 175 V C 2.478 178.572 176.094 -0.001 0.000 1.055 175 V CA 2.038 64.335 62.300 -0.005 0.000 1.049 175 V CB -0.950 30.872 31.823 -0.002 0.000 0.662 175 V HN 0.574 nan 8.190 nan 0.000 0.455 176 A N 0.005 122.826 122.820 0.003 0.000 2.178 176 A HA 0.250 4.570 4.320 0.000 0.000 0.211 176 A C 1.301 178.889 177.584 0.007 0.000 1.157 176 A CA 0.293 52.333 52.037 0.005 0.000 0.780 176 A CB -0.279 18.725 19.000 0.006 0.000 0.828 176 A HN 0.633 nan 8.150 nan 0.000 0.476 177 M N -0.987 118.617 119.600 0.007 0.000 2.247 177 M HA 0.482 4.962 4.480 0.000 0.000 0.326 177 M C 0.341 176.648 176.300 0.013 0.000 1.134 177 M CA -0.266 55.041 55.300 0.011 0.000 1.136 177 M CB 0.547 33.156 32.600 0.013 0.000 1.454 177 M HN 0.053 nan 8.290 nan 0.000 0.467 178 S N 0.414 116.124 115.700 0.017 0.000 2.537 178 S HA -0.009 4.461 4.470 0.000 0.000 0.286 178 S C 0.917 175.534 174.600 0.028 0.000 1.299 178 S CA 0.032 58.244 58.200 0.020 0.000 1.067 178 S CB 0.436 63.647 63.200 0.019 0.000 0.864 178 S HN 0.968 nan 8.310 nan 0.000 0.494 179 E N 2.552 122.769 120.200 0.029 0.000 2.118 179 E HA -0.224 4.126 4.350 0.000 0.000 0.195 179 E C 1.091 177.733 176.600 0.069 0.000 0.992 179 E CA 1.820 58.246 56.400 0.042 0.000 0.804 179 E CB -0.160 29.563 29.700 0.039 0.000 0.741 179 E HN 0.940 nan 8.360 nan 0.000 0.458 180 D N -0.059 120.374 120.400 0.055 0.000 2.371 180 D HA -0.139 4.501 4.640 0.000 0.000 0.221 180 D C 0.834 177.167 176.300 0.055 0.000 0.986 180 D CA 0.631 54.665 54.000 0.056 0.000 0.899 180 D CB -0.250 40.572 40.800 0.035 0.000 0.902 180 D HN 0.363 nan 8.370 nan 0.000 0.530 181 E N -0.622 119.611 120.200 0.054 0.000 2.479 181 E HA 0.066 4.417 4.350 0.000 0.000 0.193 181 E C 1.196 177.841 176.600 0.074 0.000 1.049 181 E CA -0.324 56.107 56.400 0.050 0.000 0.870 181 E CB 0.254 29.975 29.700 0.035 0.000 0.944 181 E HN 0.094 nan 8.360 nan 0.000 0.492 182 L N 0.531 121.823 121.223 0.114 0.000 2.156 182 L HA -0.066 4.274 4.340 0.000 0.000 0.208 182 L C 2.137 179.158 176.870 0.251 0.000 1.095 182 L CA 1.377 56.308 54.840 0.153 0.000 0.770 182 L CB -0.352 41.795 42.059 0.146 0.000 0.914 182 L HN 0.238 nan 8.230 nan 0.000 0.439 183 M N -0.999 118.754 119.600 0.255 0.000 2.099 183 M HA -0.156 4.324 4.480 0.000 0.000 0.262 183 M C 2.128 178.474 176.300 0.077 0.000 1.067 183 M CA 1.974 57.352 55.300 0.131 0.000 1.124 183 M CB -0.901 31.647 32.600 -0.088 0.000 1.353 183 M HN 0.156 nan 8.290 nan 0.000 0.410 184 T N 0.046 114.632 114.554 0.052 0.000 2.759 184 T HA -0.181 4.169 4.350 0.000 0.000 0.269 184 T C 1.653 176.381 174.700 0.045 0.000 1.042 184 T CA 1.804 63.926 62.100 0.036 0.000 1.140 184 T CB -0.330 68.554 68.868 0.026 0.000 0.864 184 T HN 0.497 nan 8.240 nan 0.000 0.455 185 E N 1.399 121.635 120.200 0.060 0.000 2.072 185 E HA 0.001 4.351 4.350 0.000 0.000 0.191 185 E C 2.231 178.864 176.600 0.055 0.000 0.985 185 E CA 1.285 57.715 56.400 0.049 0.000 0.801 185 E CB -0.561 29.166 29.700 0.045 0.000 0.750 185 E HN 0.422 nan 8.360 nan 0.000 0.452 186 A N 1.047 123.922 122.820 0.091 0.000 1.877 186 A HA -0.228 4.092 4.320 0.000 0.000 0.216 186 A C 2.210 179.834 177.584 0.066 0.000 1.186 186 A CA 1.945 54.041 52.037 0.098 0.000 0.620 186 A CB -0.646 18.478 19.000 0.206 0.000 0.822 186 A HN 0.264 nan 8.150 nan 0.000 0.443 187 K N -0.532 119.902 120.400 0.058 0.000 2.057 187 K HA -0.233 4.087 4.320 0.000 0.000 0.207 187 K C 1.993 178.607 176.600 0.024 0.000 1.049 187 K CA 1.758 58.065 56.287 0.033 0.000 0.931 187 K CB -0.249 32.263 32.500 0.020 0.000 0.714 187 K HN 0.463 nan 8.250 nan 0.000 0.440 188 N N 0.574 119.288 118.700 0.024 0.000 2.166 188 N HA -0.116 4.624 4.740 0.000 0.000 0.186 188 N C 1.588 177.107 175.510 0.015 0.000 1.019 188 N CA 1.121 54.181 53.050 0.017 0.000 0.856 188 N CB 0.005 38.502 38.487 0.017 0.000 0.993 188 N HN 0.191 nan 8.380 nan 0.000 0.426 189 L N -1.327 119.907 121.223 0.018 0.000 2.418 189 L HA 0.221 4.561 4.340 0.000 0.000 0.218 189 L C 1.158 178.032 176.870 0.007 0.000 1.125 189 L CA 0.457 55.304 54.840 0.011 0.000 0.835 189 L CB -0.337 41.730 42.059 0.012 0.000 0.953 189 L HN 0.337 nan 8.230 nan 0.000 0.454 190 G N 0.729 109.537 108.800 0.014 0.000 2.221 190 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 190 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 190 G C 0.206 175.113 174.900 0.011 0.000 1.041 190 G CA 0.173 45.280 45.100 0.011 0.000 0.807 190 G HN 0.494 nan 8.290 nan 0.000 0.502 191 A N 0.054 122.887 122.820 0.022 0.000 2.301 191 A HA 0.815 5.135 4.320 0.000 0.000 0.312 191 A C -1.758 175.851 177.584 0.041 0.000 1.182 191 A CA -1.526 50.522 52.037 0.018 0.000 0.826 191 A CB 0.903 19.911 19.000 0.012 0.000 1.134 191 A HN 0.147 nan 8.150 nan 0.000 0.501 192 P HA 0.014 nan 4.420 nan 0.000 0.267 192 P C 0.174 177.517 177.300 0.071 0.000 1.209 192 P CA 0.212 63.346 63.100 0.056 0.000 0.763 192 P CB 0.204 31.922 31.700 0.030 0.000 0.816 193 Y N 4.403 124.703 120.300 0.000 0.000 2.128 193 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 193 Y C 1.933 177.835 175.900 0.003 0.000 1.154 193 Y CA 1.872 59.973 58.100 0.002 0.000 1.149 193 Y CB -0.174 38.287 38.460 0.002 0.000 0.976 193 Y HN 0.338 nan 8.280 nan 0.000 0.505 194 E N -0.214 119.979 120.200 -0.012 0.000 2.110 194 E HA -0.185 4.165 4.350 0.000 0.000 0.193 194 E C 2.192 178.714 176.600 -0.130 0.000 0.988 194 E CA 0.944 57.289 56.400 -0.091 0.000 0.804 194 E CB -0.514 29.200 29.700 0.024 0.000 0.745 194 E HN 0.401 nan 8.360 nan 0.000 0.458 195 L N 0.405 121.578 121.223 -0.083 0.000 2.056 195 L HA -0.127 4.213 4.340 0.000 0.000 0.207 195 L C 2.355 179.165 176.870 -0.101 0.000 1.078 195 L CA 1.075 55.874 54.840 -0.068 0.000 0.749 195 L CB -0.857 41.182 42.059 -0.034 0.000 0.901 195 L HN 0.118 nan 8.230 nan 0.000 0.433 196 L N -1.379 119.759 121.223 -0.141 0.000 2.056 196 L HA -0.174 4.166 4.340 0.000 0.000 0.207 196 L C 2.314 179.062 176.870 -0.203 0.000 1.078 196 L CA 1.318 56.070 54.840 -0.148 0.000 0.749 196 L CB -0.708 41.270 42.059 -0.135 0.000 0.901 196 L HN 0.233 nan 8.230 nan 0.000 0.433 197 L N -0.793 120.216 121.223 -0.358 0.000 2.079 197 L HA -0.247 4.093 4.340 0.000 0.000 0.210 197 L C 2.466 179.244 176.870 -0.153 0.000 1.081 197 L CA 1.875 56.532 54.840 -0.305 0.000 0.752 197 L CB -0.701 41.103 42.059 -0.425 0.000 0.896 197 L HN 0.413 nan 8.230 nan 0.000 0.433 198 Q N -0.468 119.258 119.800 -0.125 0.000 2.172 198 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 198 Q C 2.117 178.086 176.000 -0.051 0.000 0.964 198 Q CA 1.674 57.435 55.803 -0.069 0.000 0.855 198 Q CB -0.292 28.417 28.738 -0.050 0.000 0.918 198 Q HN 0.645 nan 8.270 nan 0.000 0.444 199 I N 0.327 120.863 120.570 -0.056 0.000 2.208 199 I HA -0.336 3.834 4.170 0.000 0.000 0.245 199 I C 2.351 178.448 176.117 -0.033 0.000 1.097 199 I CA 1.618 62.896 61.300 -0.037 0.000 1.363 199 I CB -0.311 37.667 38.000 -0.036 0.000 1.051 199 I HN 0.237 nan 8.210 nan 0.000 0.413 200 K N 1.335 121.707 120.400 -0.046 0.000 2.026 200 K HA -0.206 4.114 4.320 0.000 0.000 0.208 200 K C 2.123 178.709 176.600 -0.025 0.000 1.048 200 K CA 1.514 57.781 56.287 -0.034 0.000 0.929 200 K CB 0.027 32.501 32.500 -0.043 0.000 0.713 200 K HN 0.180 nan 8.250 nan 0.000 0.439 201 K N 0.186 120.568 120.400 -0.030 0.000 2.057 201 K HA -0.115 4.205 4.320 0.000 0.000 0.206 201 K C 1.614 178.207 176.600 -0.011 0.000 1.050 201 K CA 1.587 57.863 56.287 -0.019 0.000 0.935 201 K CB -0.027 32.461 32.500 -0.022 0.000 0.715 201 K HN 0.226 nan 8.250 nan 0.000 0.439 202 D N -0.601 119.791 120.400 -0.012 0.000 2.277 202 D HA -0.025 4.615 4.640 0.000 0.000 0.208 202 D C 1.131 177.430 176.300 -0.001 0.000 0.962 202 D CA 1.124 55.121 54.000 -0.005 0.000 0.865 202 D CB 0.090 40.888 40.800 -0.003 0.000 0.939 202 D HN 0.411 nan 8.370 nan 0.000 0.510 203 G N 1.050 109.847 108.800 -0.004 0.000 2.143 203 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 203 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 203 G C 0.174 175.075 174.900 0.002 0.000 0.991 203 G CA 0.812 45.912 45.100 -0.001 0.000 0.689 203 G HN 0.571 nan 8.290 nan 0.000 0.522 204 K N -1.624 118.777 120.400 0.001 0.000 2.711 204 K HA 0.639 4.959 4.320 0.000 0.000 0.294 204 K C -0.365 176.238 176.600 0.005 0.000 1.037 204 K CA -1.392 54.899 56.287 0.006 0.000 0.858 204 K CB 0.703 33.210 32.500 0.011 0.000 1.521 204 K HN 0.121 nan 8.250 nan 0.000 0.386 205 L N 1.817 123.047 121.223 0.011 0.000 2.461 205 L HA 0.145 4.485 4.340 0.000 0.000 0.272 205 L C -1.260 175.621 176.870 0.019 0.000 1.197 205 L CA -1.425 53.423 54.840 0.014 0.000 0.836 205 L CB 0.596 42.668 42.059 0.023 0.000 1.105 205 L HN 0.676 nan 8.230 nan 0.000 0.477 206 P HA 0.010 nan 4.420 nan 0.000 0.249 206 P C -0.326 176.995 177.300 0.035 0.000 1.229 206 P CA 0.475 63.589 63.100 0.022 0.000 0.788 206 P CB 0.209 31.919 31.700 0.016 0.000 1.072 207 V N -2.899 117.040 119.914 0.042 0.000 2.962 207 V HA 0.582 4.702 4.120 0.000 0.000 0.313 207 V C 0.175 176.307 176.094 0.064 0.000 1.099 207 V CA -1.597 60.737 62.300 0.056 0.000 0.971 207 V CB 1.771 33.631 31.823 0.061 0.000 1.028 207 V HN -0.109 nan 8.190 nan 0.000 0.430 208 V N 1.313 121.271 119.914 0.073 0.000 2.843 208 V HA 0.523 4.643 4.120 0.000 0.000 0.305 208 V C -0.149 176.025 176.094 0.134 0.000 1.065 208 V CA 0.356 62.723 62.300 0.110 0.000 1.116 208 V CB 1.025 32.935 31.823 0.144 0.000 0.968 208 V HN 1.193 nan 8.190 nan 0.000 0.487 209 N N 3.728 122.549 118.700 0.203 0.000 2.504 209 N HA 0.477 5.217 4.740 0.000 0.000 0.280 209 N C -1.432 174.294 175.510 0.360 0.000 1.052 209 N CA -0.487 52.694 53.050 0.218 0.000 0.887 209 N CB 0.893 39.455 38.487 0.124 0.000 1.323 209 N HN 0.626 nan 8.380 nan 0.000 0.509 210 F N 1.201 121.206 119.950 0.091 0.000 2.403 210 F HA 0.686 5.213 4.527 0.000 0.000 0.326 210 F C 1.033 176.922 175.800 0.148 0.000 1.081 210 F CA -1.270 56.799 58.000 0.115 0.000 1.041 210 F CB 1.169 40.298 39.000 0.215 0.000 1.234 210 F HN 0.435 nan 8.300 nan 0.000 0.503 211 A N 1.396 124.363 122.820 0.244 0.000 2.354 211 A HA 0.777 5.097 4.320 0.000 0.000 0.269 211 A C -0.665 177.102 177.584 0.306 0.000 1.109 211 A CA 0.129 52.276 52.037 0.184 0.000 0.800 211 A CB -0.010 19.023 19.000 0.054 0.000 1.045 211 A HN 1.057 nan 8.150 nan 0.000 0.489 212 A N 0.907 123.857 122.820 0.216 0.000 2.566 212 A HA 0.769 5.089 4.320 0.000 0.000 0.297 212 A C 0.186 177.833 177.584 0.105 0.000 1.059 212 A CA 0.126 52.275 52.037 0.185 0.000 0.691 212 A CB 0.732 19.759 19.000 0.044 0.000 1.282 212 A HN 2.794 nan 8.150 nan 0.000 0.401 213 G N -0.011 108.845 108.800 0.092 0.000 2.846 213 G HA2 0.473 4.433 3.960 0.000 0.000 0.254 213 G HA3 0.473 4.433 3.960 0.000 0.000 0.254 213 G C 1.194 176.125 174.900 0.053 0.000 1.017 213 G CA 1.089 46.227 45.100 0.062 0.000 1.188 213 G HN 2.949 nan 8.290 nan 0.000 0.518 214 G N -1.243 107.589 108.800 0.053 0.000 2.421 214 G HA2 0.089 4.049 3.960 0.000 0.000 0.188 214 G HA3 0.089 4.049 3.960 0.000 0.000 0.188 214 G C 0.468 175.398 174.900 0.049 0.000 1.001 214 G CA 0.219 45.343 45.100 0.039 0.000 0.693 214 G HN 1.778 nan 8.290 nan 0.000 0.479 215 V N 2.090 122.044 119.914 0.067 0.000 2.409 215 V HA 0.460 4.580 4.120 0.000 0.000 0.270 215 V C 1.340 177.493 176.094 0.099 0.000 1.019 215 V CA 1.353 63.697 62.300 0.073 0.000 1.066 215 V CB 0.790 32.661 31.823 0.079 0.000 1.021 215 V HN 0.901 nan 8.190 nan 0.000 0.476 216 A N 4.260 127.143 122.820 0.104 0.000 2.358 216 A HA 0.417 4.737 4.320 0.000 0.000 0.223 216 A C 0.939 178.677 177.584 0.256 0.000 1.218 216 A CA 0.678 52.806 52.037 0.153 0.000 0.942 216 A CB 0.458 19.516 19.000 0.096 0.000 1.005 216 A HN 0.770 nan 8.150 nan 0.000 0.514 217 T N -5.253 109.390 114.554 0.147 0.000 2.883 217 T HA 0.543 4.893 4.350 0.000 0.000 0.296 217 T C -2.689 171.990 174.700 -0.035 0.000 1.117 217 T CA -1.496 60.647 62.100 0.072 0.000 1.006 217 T CB 1.768 70.667 68.868 0.052 0.000 1.191 217 T HN -0.175 nan 8.240 nan 0.000 0.508 218 P HA -0.024 nan 4.420 nan 0.000 0.216 218 P C 1.708 178.991 177.300 -0.028 0.000 1.150 218 P CA 1.679 64.711 63.100 -0.113 0.000 0.837 218 P CB -0.279 31.329 31.700 -0.153 0.000 0.786 219 A N -0.106 122.710 122.820 -0.007 0.000 1.940 219 A HA -0.248 4.072 4.320 0.000 0.000 0.219 219 A C 2.000 179.601 177.584 0.028 0.000 1.176 219 A CA 2.183 54.237 52.037 0.028 0.000 0.631 219 A CB -1.424 17.590 19.000 0.023 0.000 0.814 219 A HN 0.105 nan 8.150 nan 0.000 0.446 220 D N -0.014 120.396 120.400 0.017 0.000 2.097 220 D HA -0.043 4.597 4.640 0.000 0.000 0.195 220 D C 2.307 178.609 176.300 0.002 0.000 0.989 220 D CA 1.563 55.572 54.000 0.015 0.000 0.827 220 D CB -0.526 40.290 40.800 0.028 0.000 0.966 220 D HN 0.413 nan 8.370 nan 0.000 0.456 221 A N 1.181 123.999 122.820 -0.003 0.000 1.883 221 A HA -0.110 4.210 4.320 0.000 0.000 0.217 221 A C 2.338 179.895 177.584 -0.045 0.000 1.186 221 A CA 2.576 54.596 52.037 -0.029 0.000 0.624 221 A CB -0.885 18.096 19.000 -0.032 0.000 0.822 221 A HN 0.243 nan 8.150 nan 0.000 0.444 222 A N -0.526 122.302 122.820 0.012 0.000 1.908 222 A HA -0.066 4.254 4.320 0.000 0.000 0.218 222 A C 2.151 179.757 177.584 0.037 0.000 1.181 222 A CA 1.829 53.913 52.037 0.078 0.000 0.627 222 A CB -0.690 18.411 19.000 0.169 0.000 0.818 222 A HN 0.816 nan 8.150 nan 0.000 0.445 223 L N -0.903 120.339 121.223 0.032 0.000 2.012 223 L HA -0.190 4.150 4.340 0.000 0.000 0.210 223 L C 2.299 179.138 176.870 -0.051 0.000 1.073 223 L CA 2.231 57.079 54.840 0.015 0.000 0.748 223 L CB -0.521 41.544 42.059 0.010 0.000 0.891 223 L HN 0.303 nan 8.230 nan 0.000 0.431 224 M N -1.251 118.301 119.600 -0.080 0.000 2.159 224 M HA -0.171 4.309 4.480 0.000 0.000 0.263 224 M C 2.166 178.336 176.300 -0.217 0.000 1.063 224 M CA 1.547 56.780 55.300 -0.113 0.000 1.110 224 M CB -1.150 31.396 32.600 -0.090 0.000 1.374 224 M HN 0.312 nan 8.290 nan 0.000 0.411 225 M N -0.495 118.888 119.600 -0.362 0.000 2.175 225 M HA -0.157 4.323 4.480 0.000 0.000 0.264 225 M C 2.102 177.985 176.300 -0.695 0.000 1.063 225 M CA 1.448 56.322 55.300 -0.710 0.000 1.119 225 M CB -1.534 30.320 32.600 -1.243 0.000 1.377 225 M HN 0.269 nan 8.290 nan 0.000 0.415 226 Q N 0.949 120.525 119.800 -0.375 0.000 2.170 226 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 226 Q C 1.626 177.601 176.000 -0.042 0.000 0.976 226 Q CA 1.341 57.117 55.803 -0.045 0.000 0.858 226 Q CB -0.371 28.442 28.738 0.126 0.000 0.907 226 Q HN 0.580 nan 8.270 nan 0.000 0.433 227 L N -1.407 119.769 121.223 -0.079 0.000 2.612 227 L HA 0.266 4.606 4.340 0.000 0.000 0.230 227 L C 1.047 177.881 176.870 -0.059 0.000 1.140 227 L CA 0.451 55.263 54.840 -0.047 0.000 0.896 227 L CB -0.087 41.950 42.059 -0.037 0.000 1.065 227 L HN 0.480 nan 8.230 nan 0.000 0.447 228 G N -0.412 108.323 108.800 -0.107 0.000 2.163 228 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 228 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 228 G C 0.389 175.224 174.900 -0.108 0.000 0.991 228 G CA -0.184 44.862 45.100 -0.090 0.000 0.653 228 G HN 0.443 nan 8.290 nan 0.000 0.518 229 A N 0.184 122.911 122.820 -0.156 0.000 2.483 229 A HA 0.518 4.838 4.320 0.000 0.000 0.238 229 A C 1.020 178.460 177.584 -0.240 0.000 1.070 229 A CA 0.809 52.751 52.037 -0.158 0.000 0.770 229 A CB 0.303 19.195 19.000 -0.180 0.000 1.008 229 A HN 0.166 nan 8.150 nan 0.000 0.497 230 D N 0.446 120.720 120.400 -0.211 0.000 2.339 230 D HA 0.329 4.969 4.640 0.000 0.000 0.217 230 D C 0.779 176.631 176.300 -0.747 0.000 1.050 230 D CA 1.564 55.415 54.000 -0.248 0.000 0.856 230 D CB 0.473 41.304 40.800 0.053 0.000 0.922 230 D HN 0.865 nan 8.370 nan 0.000 0.518 231 G N -0.885 107.200 108.800 -1.192 0.000 2.313 231 G HA2 0.317 4.277 3.960 0.000 0.000 0.296 231 G HA3 0.317 4.277 3.960 0.000 0.000 0.296 231 G C -1.945 172.234 174.900 -1.202 0.000 1.356 231 G CA -0.630 43.389 45.100 -1.802 0.000 0.833 231 G HN -0.058 nan 8.290 nan 0.000 0.552 232 V N 0.253 119.744 119.914 -0.705 0.000 2.623 232 V HA 0.602 4.722 4.120 0.000 0.000 0.304 232 V C -1.010 175.079 176.094 -0.007 0.000 1.054 232 V CA -0.621 61.581 62.300 -0.163 0.000 0.882 232 V CB 1.575 33.320 31.823 -0.130 0.000 1.002 232 V HN 0.606 nan 8.190 nan 0.000 0.424 233 F N 3.794 123.859 119.950 0.190 0.000 2.404 233 F HA 0.679 5.206 4.527 0.000 0.000 0.345 233 F C 0.224 176.080 175.800 0.094 0.000 1.110 233 F CA -0.419 57.669 58.000 0.146 0.000 1.130 233 F CB 1.675 40.750 39.000 0.125 0.000 1.129 233 F HN 0.162 nan 8.300 nan 0.000 0.500 234 V N 2.246 122.314 119.914 0.256 0.000 2.823 234 V HA 0.737 4.857 4.120 0.000 0.000 0.312 234 V C 0.307 176.507 176.094 0.175 0.000 1.072 234 V CA -0.871 61.537 62.300 0.180 0.000 0.937 234 V CB 1.643 33.546 31.823 0.133 0.000 1.013 234 V HN 0.902 nan 8.190 nan 0.000 0.430 235 G N 0.978 109.859 108.800 0.134 0.000 2.531 235 G HA2 0.387 4.347 3.960 0.000 0.000 0.281 235 G HA3 0.387 4.347 3.960 0.000 0.000 0.281 235 G C 0.840 175.812 174.900 0.119 0.000 1.382 235 G CA 0.086 45.259 45.100 0.122 0.000 1.045 235 G HN 0.636 nan 8.290 nan 0.000 0.533 236 S N -0.542 115.232 115.700 0.123 0.000 2.547 236 S HA -0.037 4.433 4.470 0.000 0.000 0.235 236 S C 2.343 177.011 174.600 0.114 0.000 0.980 236 S CA 0.906 59.217 58.200 0.184 0.000 0.941 236 S CB -0.176 63.100 63.200 0.126 0.000 0.763 236 S HN 0.775 nan 8.310 nan 0.000 0.532 237 G N 1.757 110.554 108.800 -0.005 0.000 2.470 237 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 237 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 237 G C 1.236 175.942 174.900 -0.323 0.000 1.121 237 G CA 0.320 45.344 45.100 -0.126 0.000 0.766 237 G HN 0.509 nan 8.290 nan 0.000 0.553 238 I N -0.168 120.180 120.570 -0.370 0.000 2.185 238 I HA -0.226 3.944 4.170 0.000 0.000 0.246 238 I C 2.066 177.815 176.117 -0.613 0.000 1.088 238 I CA 1.234 62.161 61.300 -0.621 0.000 1.347 238 I CB -0.221 37.417 38.000 -0.604 0.000 1.041 238 I HN 0.131 nan 8.210 nan 0.000 0.415 239 F N 0.719 120.608 119.950 -0.102 0.000 2.789 239 F HA 0.028 4.555 4.527 0.000 0.000 0.300 239 F C 2.505 178.260 175.800 -0.074 0.000 1.132 239 F CA 0.853 58.816 58.000 -0.061 0.000 1.404 239 F CB -0.804 38.180 39.000 -0.027 0.000 1.114 239 F HN -0.073 nan 8.300 nan 0.000 0.584 240 K N 0.269 120.671 120.400 0.003 0.000 2.366 240 K HA 0.055 4.376 4.320 0.000 0.000 0.198 240 K C 1.294 177.838 176.600 -0.094 0.000 1.044 240 K CA 0.829 57.093 56.287 -0.038 0.000 0.973 240 K CB -0.915 31.550 32.500 -0.059 0.000 0.767 240 K HN 0.231 nan 8.250 nan 0.000 0.475 241 S N 1.032 116.618 115.700 -0.189 0.000 2.572 241 S HA 0.040 4.510 4.470 0.000 0.000 0.267 241 S C 0.431 175.000 174.600 -0.053 0.000 1.361 241 S CA 0.235 58.328 58.200 -0.178 0.000 1.009 241 S CB 0.476 63.509 63.200 -0.278 0.000 0.888 241 S HN 0.518 nan 8.310 nan 0.000 0.553 242 D N 1.047 121.438 120.400 -0.016 0.000 2.224 242 D HA 0.065 4.705 4.640 0.000 0.000 0.205 242 D C 0.380 176.697 176.300 0.028 0.000 0.965 242 D CA 0.879 54.887 54.000 0.013 0.000 0.852 242 D CB -0.048 40.765 40.800 0.022 0.000 0.947 242 D HN 0.419 nan 8.370 nan 0.000 0.494 243 N N -0.688 118.035 118.700 0.039 0.000 2.726 243 N HA 0.152 4.892 4.740 0.000 0.000 0.253 243 N C -2.286 173.259 175.510 0.058 0.000 1.530 243 N CA -1.660 51.422 53.050 0.053 0.000 0.772 243 N CB 1.153 39.676 38.487 0.060 0.000 1.220 243 N HN -0.236 nan 8.380 nan 0.000 0.508 244 P HA -0.114 nan 4.420 nan 0.000 0.216 244 P C 1.111 178.394 177.300 -0.030 0.000 1.153 244 P CA 1.357 64.416 63.100 -0.069 0.000 0.858 244 P CB 0.368 32.052 31.700 -0.027 0.000 0.789 245 A N -0.009 122.834 122.820 0.038 0.000 1.877 245 A HA -0.251 4.069 4.320 0.000 0.000 0.216 245 A C 2.311 179.919 177.584 0.039 0.000 1.186 245 A CA 2.010 54.075 52.037 0.047 0.000 0.620 245 A CB -1.250 17.786 19.000 0.060 0.000 0.822 245 A HN 0.135 nan 8.150 nan 0.000 0.443 246 K N -1.672 118.758 120.400 0.050 0.000 2.026 246 K HA -0.168 4.152 4.320 0.000 0.000 0.208 246 K C 1.855 178.471 176.600 0.027 0.000 1.048 246 K CA 1.680 57.988 56.287 0.035 0.000 0.929 246 K CB -0.330 32.196 32.500 0.043 0.000 0.713 246 K HN 0.400 nan 8.250 nan 0.000 0.439 247 F N 1.163 121.072 119.950 -0.068 0.000 2.075 247 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 247 F C 2.239 177.981 175.800 -0.097 0.000 1.113 247 F CA 1.741 59.691 58.000 -0.084 0.000 1.218 247 F CB -0.449 38.481 39.000 -0.117 0.000 0.984 247 F HN 0.142 nan 8.300 nan 0.000 0.472 248 A N 0.015 122.904 122.820 0.114 0.000 1.892 248 A HA -0.301 4.019 4.320 0.000 0.000 0.218 248 A C 2.124 179.699 177.584 -0.015 0.000 1.188 248 A CA 2.330 54.380 52.037 0.023 0.000 0.631 248 A CB -0.819 18.160 19.000 -0.035 0.000 0.822 248 A HN 0.415 nan 8.150 nan 0.000 0.447 249 K N -0.301 120.088 120.400 -0.018 0.000 2.063 249 K HA -0.026 4.294 4.320 0.000 0.000 0.208 249 K C 2.238 178.803 176.600 -0.058 0.000 1.048 249 K CA 1.348 57.620 56.287 -0.025 0.000 0.928 249 K CB -0.418 32.075 32.500 -0.012 0.000 0.713 249 K HN 0.463 nan 8.250 nan 0.000 0.442 250 A N 1.050 123.801 122.820 -0.115 0.000 1.902 250 A HA -0.165 4.155 4.320 0.000 0.000 0.217 250 A C 2.009 179.498 177.584 -0.157 0.000 1.181 250 A CA 1.346 53.286 52.037 -0.162 0.000 0.623 250 A CB -0.543 18.286 19.000 -0.284 0.000 0.818 250 A HN 0.129 nan 8.150 nan 0.000 0.443 251 I N -0.121 120.344 120.570 -0.175 0.000 2.179 251 I HA -0.179 3.991 4.170 0.000 0.000 0.242 251 I C 2.543 178.622 176.117 -0.064 0.000 1.088 251 I CA 1.165 62.396 61.300 -0.115 0.000 1.357 251 I CB -1.458 36.511 38.000 -0.052 0.000 1.051 251 I HN 0.139 nan 8.210 nan 0.000 0.409 252 V N 1.158 121.043 119.914 -0.048 0.000 2.282 252 V HA -0.292 3.828 4.120 0.000 0.000 0.249 252 V C 2.491 178.566 176.094 -0.033 0.000 1.057 252 V CA 1.954 64.231 62.300 -0.039 0.000 1.032 252 V CB -0.729 31.080 31.823 -0.024 0.000 0.645 252 V HN 0.442 nan 8.190 nan 0.000 0.447 253 E N 0.020 120.213 120.200 -0.012 0.000 2.106 253 E HA -0.152 4.198 4.350 0.000 0.000 0.192 253 E C 2.300 178.935 176.600 0.058 0.000 0.984 253 E CA 1.196 57.625 56.400 0.048 0.000 0.806 253 E CB -0.339 29.396 29.700 0.057 0.000 0.750 253 E HN 0.612 nan 8.360 nan 0.000 0.458 254 A N 0.816 123.644 122.820 0.013 0.000 1.930 254 A HA -0.151 4.169 4.320 0.000 0.000 0.217 254 A C 2.333 179.950 177.584 0.056 0.000 1.175 254 A CA 1.676 53.732 52.037 0.031 0.000 0.627 254 A CB -0.684 18.311 19.000 -0.008 0.000 0.815 254 A HN 0.151 nan 8.150 nan 0.000 0.443 255 T N -0.389 114.166 114.554 0.003 0.000 2.821 255 T HA -0.085 4.265 4.350 0.000 0.000 0.267 255 T C 2.018 176.735 174.700 0.029 0.000 1.046 255 T CA 1.855 63.943 62.100 -0.019 0.000 1.139 255 T CB -0.386 68.425 68.868 -0.093 0.000 0.871 255 T HN 0.554 nan 8.240 nan 0.000 0.454 256 T N 0.938 115.455 114.554 -0.063 0.000 2.701 256 T HA -0.069 4.281 4.350 0.000 0.000 0.263 256 T C 0.825 175.341 174.700 -0.306 0.000 1.040 256 T CA 0.917 62.882 62.100 -0.225 0.000 1.147 256 T CB -0.194 68.427 68.868 -0.411 0.000 0.865 256 T HN 0.422 nan 8.240 nan 0.000 0.426 257 H N 1.330 120.389 119.070 -0.018 0.000 2.423 257 H HA 0.221 4.777 4.556 0.000 0.000 0.227 257 H C 0.438 175.674 175.328 -0.154 0.000 1.596 257 H CA -0.648 55.317 56.048 -0.137 0.000 1.207 257 H CB -0.660 29.022 29.762 -0.132 0.000 1.595 257 H HN 0.497 nan 8.280 nan 0.000 0.534 258 F N 0.211 120.123 119.950 -0.063 0.000 2.802 258 F HA 0.064 4.591 4.527 0.000 0.000 0.300 258 F C 1.486 177.214 175.800 -0.121 0.000 1.168 258 F CA 0.340 58.300 58.000 -0.066 0.000 1.433 258 F CB -0.009 38.958 39.000 -0.055 0.000 1.115 258 F HN 0.069 nan 8.300 nan 0.000 0.582 259 T N -3.933 110.312 114.554 -0.515 0.000 3.129 259 T HA 0.129 4.479 4.350 0.000 0.000 0.267 259 T C 0.036 174.088 174.700 -1.080 0.000 1.018 259 T CA -0.311 61.342 62.100 -0.745 0.000 0.903 259 T CB -0.395 68.152 68.868 -0.536 0.000 1.067 259 T HN 0.164 nan 8.240 nan 0.000 0.549 260 D N 0.930 120.926 120.400 -0.673 0.000 2.485 260 D HA 0.225 4.865 4.640 0.000 0.000 0.221 260 D C 0.046 176.136 176.300 -0.350 0.000 1.112 260 D CA -0.862 52.857 54.000 -0.468 0.000 0.911 260 D CB 0.189 40.832 40.800 -0.261 0.000 1.019 260 D HN 0.213 nan 8.370 nan 0.000 0.516 261 Y N 2.108 122.389 120.300 -0.032 0.000 2.395 261 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 261 Y C 2.257 178.141 175.900 -0.027 0.000 1.123 261 Y CA 0.514 58.601 58.100 -0.021 0.000 1.227 261 Y CB -0.052 38.398 38.460 -0.016 0.000 1.012 261 Y HN 0.257 nan 8.280 nan 0.000 0.552 262 K N -0.190 120.250 120.400 0.067 0.000 2.026 262 K HA -0.173 4.147 4.320 0.000 0.000 0.208 262 K C 2.046 178.640 176.600 -0.009 0.000 1.048 262 K CA 1.354 57.654 56.287 0.021 0.000 0.929 262 K CB -0.730 31.765 32.500 -0.009 0.000 0.713 262 K HN 0.234 nan 8.250 nan 0.000 0.439 263 L N 1.804 122.999 121.223 -0.046 0.000 2.017 263 L HA -0.135 4.205 4.340 0.000 0.000 0.208 263 L C 2.082 178.938 176.870 -0.024 0.000 1.073 263 L CA 1.498 56.305 54.840 -0.056 0.000 0.745 263 L CB -0.340 41.658 42.059 -0.102 0.000 0.894 263 L HN 0.090 nan 8.230 nan 0.000 0.432 264 I N -0.529 120.044 120.570 0.005 0.000 2.315 264 I HA -0.255 3.915 4.170 0.000 0.000 0.248 264 I C 2.598 178.726 176.117 0.019 0.000 1.117 264 I CA 0.992 62.307 61.300 0.025 0.000 1.404 264 I CB -0.659 37.392 38.000 0.084 0.000 1.071 264 I HN 0.361 nan 8.210 nan 0.000 0.419 265 A N 0.737 123.578 122.820 0.035 0.000 1.884 265 A HA -0.259 4.062 4.320 0.000 0.000 0.219 265 A C 2.254 179.836 177.584 -0.003 0.000 1.197 265 A CA 1.905 53.953 52.037 0.019 0.000 0.637 265 A CB -0.536 18.479 19.000 0.025 0.000 0.827 265 A HN 0.349 nan 8.150 nan 0.000 0.450 266 E N 0.045 120.239 120.200 -0.011 0.000 2.077 266 E HA -0.138 4.212 4.350 0.000 0.000 0.193 266 E C 2.077 178.657 176.600 -0.033 0.000 0.989 266 E CA 1.019 57.406 56.400 -0.021 0.000 0.800 266 E CB -0.573 29.111 29.700 -0.026 0.000 0.746 266 E HN 0.695 nan 8.360 nan 0.000 0.452 267 L N 0.926 122.123 121.223 -0.042 0.000 2.127 267 L HA -0.137 4.204 4.340 0.000 0.000 0.211 267 L C 2.136 178.949 176.870 -0.095 0.000 1.089 267 L CA 0.939 55.735 54.840 -0.072 0.000 0.757 267 L CB -0.328 41.686 42.059 -0.076 0.000 0.899 267 L HN -0.016 nan 8.230 nan 0.000 0.434 268 S N -0.925 114.737 115.700 -0.063 0.000 2.603 268 S HA -0.002 4.468 4.470 0.000 0.000 0.229 268 S C 0.640 175.219 174.600 -0.034 0.000 0.972 268 S CA 0.526 58.691 58.200 -0.058 0.000 0.935 268 S CB -0.206 62.978 63.200 -0.026 0.000 0.769 268 S HN 0.330 nan 8.310 nan 0.000 0.536 269 K N 1.772 122.155 120.400 -0.029 0.000 2.218 269 K HA 0.187 4.507 4.320 0.000 0.000 0.276 269 K C -0.132 176.471 176.600 0.005 0.000 1.022 269 K CA -0.269 56.013 56.287 -0.008 0.000 0.946 269 K CB 0.376 32.871 32.500 -0.008 0.000 1.000 269 K HN 0.155 nan 8.250 nan 0.000 0.468 270 E N 1.426 121.638 120.200 0.021 0.000 2.246 270 E HA -0.256 4.094 4.350 0.000 0.000 0.173 270 E C -0.687 175.950 176.600 0.062 0.000 1.532 270 E CA 0.041 56.462 56.400 0.035 0.000 0.672 270 E CB -0.921 28.794 29.700 0.025 0.000 1.078 270 E HN 0.224 nan 8.360 nan 0.000 0.338 271 L N 0.000 121.280 121.223 0.096 0.000 2.949 271 L HA 0.000 4.340 4.340 0.000 0.000 0.249 271 L CA 0.000 54.962 54.840 0.204 0.000 0.813 271 L CB 0.000 42.233 42.059 0.291 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502