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 3fmi_1_B DATA FIRST_RESID 2 DATA SEQUENCE TILVVTGTGT GVGKTVVCAA LASAARQAGI DVAVCKPVQT GTARGDDDLA DATA SEQUENCE EVGRLAGVTQ LAGLARYPQP MAPAAAAEHA GMALPARDQI VRLIADLDRP DATA SEQUENCE GRLTLVEGAG GLLVELAEPG VTLRDVAVDV AAAALVVVTA DLGTLNHTKL DATA SEQUENCE TLEALAAQQV SXAGLVIGSW PDPPGLVAAS NRSALARIAM VRAALPAGAA DATA SEQUENCE SLDAGDFAAM SAAAFDRNWV AGLV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 3 I N 1.840 122.392 120.570 -0.029 0.000 2.433 3 I HA 0.575 4.746 4.170 0.001 0.000 0.292 3 I C -0.569 175.540 176.117 -0.013 0.000 1.001 3 I CA -0.963 60.325 61.300 -0.020 0.000 1.119 3 I CB 2.112 40.106 38.000 -0.010 0.000 1.289 3 I HN 0.306 nan 8.210 nan 0.000 0.438 4 L N 6.792 128.010 121.223 -0.009 0.000 2.349 4 L HA 0.515 4.856 4.340 0.001 0.000 0.278 4 L C -0.276 176.608 176.870 0.023 0.000 0.996 4 L CA -1.003 53.845 54.840 0.014 0.000 0.825 4 L CB 2.015 44.083 42.059 0.016 0.000 1.243 4 L HN 0.417 nan 8.230 nan 0.000 0.412 5 V N 3.162 123.096 119.914 0.032 0.000 2.775 5 V HA 0.441 4.562 4.120 0.001 0.000 0.299 5 V C -0.222 175.902 176.094 0.051 0.000 1.062 5 V CA -0.299 62.023 62.300 0.035 0.000 1.063 5 V CB 1.608 33.449 31.823 0.030 0.000 0.994 5 V HN 0.418 nan 8.190 nan 0.000 0.483 6 V N 4.755 124.699 119.914 0.051 0.000 2.378 6 V HA 0.604 4.725 4.120 0.001 0.000 0.288 6 V C 0.264 176.390 176.094 0.054 0.000 1.016 6 V CA 0.129 62.468 62.300 0.066 0.000 0.840 6 V CB 1.070 32.937 31.823 0.074 0.000 0.994 6 V HN 1.204 nan 8.190 nan 0.000 0.431 7 T N 3.261 117.847 114.554 0.054 0.000 2.916 7 T HA 0.814 5.165 4.350 0.001 0.000 0.292 7 T C 0.008 174.732 174.700 0.041 0.000 1.064 7 T CA 0.043 62.167 62.100 0.040 0.000 1.011 7 T CB 1.907 70.793 68.868 0.031 0.000 1.152 7 T HN 0.907 nan 8.240 nan 0.000 0.510 8 G N 0.155 108.972 108.800 0.028 0.000 2.511 8 G HA2 0.471 4.431 3.960 0.001 0.000 0.318 8 G HA3 0.471 4.431 3.960 0.001 0.000 0.318 8 G C 1.041 175.945 174.900 0.006 0.000 1.210 8 G CA -0.013 45.102 45.100 0.025 0.000 0.969 8 G HN 0.854 nan 8.290 nan 0.000 0.484 9 T N -2.540 112.020 114.554 0.009 0.000 3.072 9 T HA 0.407 4.758 4.350 0.001 0.000 0.266 9 T C 1.093 175.724 174.700 -0.116 0.000 1.127 9 T CA 0.949 63.036 62.100 -0.022 0.000 1.107 9 T CB -0.084 68.810 68.868 0.044 0.000 0.910 9 T HN 1.437 nan 8.240 nan 0.000 0.513 10 G N -0.487 108.268 108.800 -0.075 0.000 2.428 10 G HA2 0.436 4.397 3.960 0.001 0.000 0.304 10 G HA3 0.436 4.397 3.960 0.001 0.000 0.304 10 G C -1.337 173.541 174.900 -0.038 0.000 1.303 10 G CA -0.451 44.590 45.100 -0.099 0.000 0.825 10 G HN 0.129 nan 8.290 nan 0.000 0.484 11 T N -0.633 113.901 114.554 -0.033 0.000 2.889 11 T HA 0.507 4.857 4.350 0.001 0.000 0.291 11 T C 1.341 176.044 174.700 0.005 0.000 0.995 11 T CA 1.823 63.917 62.100 -0.010 0.000 1.092 11 T CB 0.371 69.231 68.868 -0.012 0.000 0.954 11 T HN 2.438 nan 8.240 nan 0.000 0.506 12 G N 2.435 111.244 108.800 0.015 0.000 2.198 12 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 12 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 12 G C 0.674 175.594 174.900 0.033 0.000 1.042 12 G CA 0.487 45.601 45.100 0.023 0.000 0.791 12 G HN 1.503 nan 8.290 nan 0.000 0.502 13 V N -3.036 116.901 119.914 0.038 0.000 3.647 13 V HA 0.619 4.739 4.120 0.001 0.000 0.279 13 V C 1.812 177.943 176.094 0.062 0.000 1.314 13 V CA 1.092 63.422 62.300 0.051 0.000 1.125 13 V CB -0.038 31.816 31.823 0.051 0.000 0.907 13 V HN 2.208 nan 8.190 nan 0.000 0.434 14 G N 0.646 109.483 108.800 0.062 0.000 2.131 14 G HA2 -0.283 3.678 3.960 0.001 0.000 0.223 14 G HA3 -0.283 3.678 3.960 0.001 0.000 0.223 14 G C 0.901 175.855 174.900 0.090 0.000 0.990 14 G CA 0.509 45.657 45.100 0.079 0.000 0.671 14 G HN 0.499 nan 8.290 nan 0.000 0.521 15 K N 0.072 120.517 120.400 0.075 0.000 2.009 15 K HA -0.137 4.183 4.320 0.001 0.000 0.210 15 K C 2.481 179.134 176.600 0.089 0.000 1.049 15 K CA 2.247 58.582 56.287 0.080 0.000 0.929 15 K CB -0.536 32.000 32.500 0.060 0.000 0.714 15 K HN 0.377 nan 8.250 nan 0.000 0.440 16 T N 1.159 115.755 114.554 0.070 0.000 2.665 16 T HA -0.136 4.214 4.350 0.001 0.000 0.268 16 T C 1.938 176.691 174.700 0.088 0.000 1.035 16 T CA 1.646 63.783 62.100 0.062 0.000 1.151 16 T CB -0.252 68.637 68.868 0.035 0.000 0.862 16 T HN 0.024 nan 8.240 nan 0.000 0.438 17 V N 1.068 121.048 119.914 0.110 0.000 2.490 17 V HA -0.128 3.993 4.120 0.001 0.000 0.250 17 V C 2.620 178.888 176.094 0.291 0.000 1.061 17 V CA 1.108 63.521 62.300 0.189 0.000 1.064 17 V CB -0.666 31.276 31.823 0.199 0.000 0.670 17 V HN 0.318 nan 8.190 nan 0.000 0.461 18 V N -1.051 118.996 119.914 0.222 0.000 2.307 18 V HA -0.299 3.821 4.120 0.001 0.000 0.245 18 V C 2.554 178.799 176.094 0.251 0.000 1.045 18 V CA 2.158 64.612 62.300 0.257 0.000 1.024 18 V CB -0.626 31.322 31.823 0.209 0.000 0.651 18 V HN 0.761 nan 8.190 nan 0.000 0.449 19 C N 0.434 119.837 119.300 0.172 0.000 2.398 19 C HA -0.236 4.225 4.460 0.001 0.000 0.276 19 C C 3.085 178.155 174.990 0.134 0.000 1.222 19 C CA 1.237 60.329 59.018 0.122 0.000 1.746 19 C CB -1.258 26.531 27.740 0.082 0.000 2.039 19 C HN 0.602 nan 8.230 nan 0.000 0.470 20 A N 0.045 122.967 122.820 0.170 0.000 1.902 20 A HA 0.087 4.407 4.320 0.001 0.000 0.217 20 A C 2.455 180.291 177.584 0.421 0.000 1.181 20 A CA 2.348 54.508 52.037 0.206 0.000 0.623 20 A CB -1.142 17.889 19.000 0.051 0.000 0.818 20 A HN 0.880 nan 8.150 nan 0.000 0.443 21 A N -0.807 122.323 122.820 0.516 0.000 1.930 21 A HA 0.053 4.374 4.320 0.001 0.000 0.217 21 A C 2.099 179.829 177.584 0.242 0.000 1.175 21 A CA 1.626 53.901 52.037 0.397 0.000 0.627 21 A CB -0.506 18.684 19.000 0.317 0.000 0.815 21 A HN 0.636 nan 8.150 nan 0.000 0.443 22 L N -0.186 121.088 121.223 0.086 0.000 2.056 22 L HA 0.024 4.365 4.340 0.001 0.000 0.207 22 L C 2.638 179.407 176.870 -0.168 0.000 1.078 22 L CA 2.080 56.718 54.840 -0.336 0.000 0.749 22 L CB -0.991 40.906 42.059 -0.270 0.000 0.901 22 L HN 0.326 nan 8.230 nan 0.000 0.433 23 A N -1.418 121.388 122.820 -0.023 0.000 1.883 23 A HA -0.265 4.056 4.320 0.001 0.000 0.217 23 A C 2.538 180.132 177.584 0.017 0.000 1.186 23 A CA 2.185 54.219 52.037 -0.005 0.000 0.624 23 A CB -1.245 17.774 19.000 0.033 0.000 0.822 23 A HN 0.543 nan 8.150 nan 0.000 0.444 24 S N -0.649 115.106 115.700 0.091 0.000 2.348 24 S HA -0.048 4.423 4.470 0.001 0.000 0.221 24 S C 2.250 176.879 174.600 0.048 0.000 1.033 24 S CA 1.665 59.932 58.200 0.111 0.000 1.010 24 S CB -0.573 62.764 63.200 0.229 0.000 0.891 24 S HN 0.878 nan 8.310 nan 0.000 0.442 25 A N 1.465 124.299 122.820 0.024 0.000 1.892 25 A HA 0.037 4.358 4.320 0.001 0.000 0.218 25 A C 2.455 180.007 177.584 -0.052 0.000 1.188 25 A CA 2.177 54.213 52.037 -0.002 0.000 0.631 25 A CB -1.439 17.550 19.000 -0.018 0.000 0.822 25 A HN 0.776 nan 8.150 nan 0.000 0.447 26 A N -0.527 122.229 122.820 -0.107 0.000 1.933 26 A HA -0.150 4.170 4.320 0.001 0.000 0.218 26 A C 2.230 179.779 177.584 -0.059 0.000 1.175 26 A CA 1.458 53.430 52.037 -0.109 0.000 0.628 26 A CB -0.467 18.448 19.000 -0.142 0.000 0.814 26 A HN 0.555 nan 8.150 nan 0.000 0.444 27 R N -0.637 119.844 120.500 -0.032 0.000 2.096 27 R HA -0.152 4.189 4.340 0.001 0.000 0.235 27 R C 2.284 178.580 176.300 -0.006 0.000 1.127 27 R CA 1.676 57.768 56.100 -0.013 0.000 0.968 27 R CB -0.274 30.030 30.300 0.006 0.000 0.861 27 R HN 0.682 nan 8.270 nan 0.000 0.440 28 Q N -0.417 119.384 119.800 0.001 0.000 2.311 28 Q HA 0.035 4.375 4.340 0.001 0.000 0.203 28 Q C 1.382 177.382 176.000 -0.000 0.000 0.954 28 Q CA 0.945 56.754 55.803 0.009 0.000 0.885 28 Q CB 0.316 29.067 28.738 0.023 0.000 0.963 28 Q HN 0.277 nan 8.270 nan 0.000 0.471 29 A N 0.150 122.962 122.820 -0.014 0.000 2.327 29 A HA 0.349 4.669 4.320 0.001 0.000 0.228 29 A C 1.253 178.820 177.584 -0.027 0.000 1.275 29 A CA 0.542 52.567 52.037 -0.021 0.000 0.875 29 A CB -0.562 18.417 19.000 -0.035 0.000 0.925 29 A HN 0.395 nan 8.150 nan 0.000 0.493 30 G N -0.658 108.129 108.800 -0.022 0.000 2.160 30 G HA2 -0.245 3.716 3.960 0.001 0.000 0.251 30 G HA3 -0.245 3.716 3.960 0.001 0.000 0.251 30 G C 0.022 174.903 174.900 -0.031 0.000 1.008 30 G CA 0.518 45.605 45.100 -0.021 0.000 0.724 30 G HN 0.517 nan 8.290 nan 0.000 0.514 31 I N 0.394 120.940 120.570 -0.041 0.000 2.385 31 I HA 0.349 4.520 4.170 0.001 0.000 0.294 31 I C 0.192 176.283 176.117 -0.044 0.000 0.988 31 I CA -0.859 60.410 61.300 -0.052 0.000 1.265 31 I CB 1.406 39.359 38.000 -0.078 0.000 1.388 31 I HN 0.072 nan 8.210 nan 0.000 0.480 32 D N 5.377 125.752 120.400 -0.041 0.000 2.308 32 D HA 0.349 4.990 4.640 0.001 0.000 0.251 32 D C -0.969 175.308 176.300 -0.039 0.000 1.127 32 D CA 0.061 54.041 54.000 -0.033 0.000 0.876 32 D CB 1.124 41.907 40.800 -0.028 0.000 1.176 32 D HN 0.102 nan 8.370 nan 0.000 0.446 33 V N 2.632 122.527 119.914 -0.032 0.000 2.540 33 V HA 0.780 4.900 4.120 0.001 0.000 0.302 33 V C 0.094 176.174 176.094 -0.023 0.000 1.035 33 V CA -0.977 61.303 62.300 -0.034 0.000 0.873 33 V CB 1.285 33.089 31.823 -0.032 0.000 0.992 33 V HN 0.758 nan 8.190 nan 0.000 0.428 34 A N 4.106 126.911 122.820 -0.023 0.000 2.350 34 A HA 0.909 5.230 4.320 0.001 0.000 0.324 34 A C -0.948 176.629 177.584 -0.013 0.000 1.118 34 A CA -0.605 51.422 52.037 -0.016 0.000 0.783 34 A CB 1.792 20.783 19.000 -0.015 0.000 1.236 34 A HN 0.691 nan 8.150 nan 0.000 0.457 35 V N 1.220 121.129 119.914 -0.007 0.000 2.409 35 V HA 0.411 4.532 4.120 0.001 0.000 0.291 35 V C -0.392 175.702 176.094 0.000 0.000 1.020 35 V CA -0.635 61.664 62.300 -0.002 0.000 0.848 35 V CB 1.179 33.004 31.823 0.003 0.000 0.990 35 V HN 1.011 nan 8.190 nan 0.000 0.430 36 C N 5.935 125.237 119.300 0.003 0.000 2.298 36 C HA 0.672 5.132 4.460 0.001 0.000 0.323 36 C C 0.079 175.075 174.990 0.011 0.000 1.284 36 C CA -0.721 58.300 59.018 0.005 0.000 1.577 36 C CB 0.174 27.917 27.740 0.004 0.000 2.249 36 C HN 0.989 nan 8.230 nan 0.000 0.497 37 K N 7.733 128.140 120.400 0.012 0.000 2.540 37 K HA 0.377 4.698 4.320 0.001 0.000 0.218 37 K C -1.680 174.933 176.600 0.021 0.000 1.017 37 K CA -1.349 54.949 56.287 0.018 0.000 1.029 37 K CB 1.061 33.572 32.500 0.018 0.000 1.348 37 K HN 0.461 nan 8.250 nan 0.000 0.508 38 P HA -0.181 nan 4.420 nan 0.000 0.215 38 P C -0.065 177.262 177.300 0.044 0.000 1.157 38 P CA 0.816 63.933 63.100 0.029 0.000 0.874 38 P CB 0.173 31.892 31.700 0.031 0.000 0.790 39 V N -0.011 119.940 119.914 0.062 0.000 2.487 39 V HA 0.434 4.555 4.120 0.001 0.000 0.298 39 V C -0.268 175.886 176.094 0.099 0.000 1.028 39 V CA -0.584 61.781 62.300 0.107 0.000 0.860 39 V CB 1.601 33.507 31.823 0.139 0.000 0.991 39 V HN -0.002 nan 8.190 nan 0.000 0.427 40 Q N 3.335 123.206 119.800 0.119 0.000 2.337 40 Q HA 0.740 5.081 4.340 0.001 0.000 0.270 40 Q C -0.561 175.529 176.000 0.149 0.000 1.043 40 Q CA -0.291 55.567 55.803 0.092 0.000 0.794 40 Q CB 2.306 31.071 28.738 0.044 0.000 1.281 40 Q HN 0.951 nan 8.270 nan 0.000 0.446 41 T N -0.010 114.614 114.554 0.117 0.000 2.930 41 T HA 0.763 5.114 4.350 0.001 0.000 0.290 41 T C 0.465 175.207 174.700 0.069 0.000 1.052 41 T CA -0.247 61.931 62.100 0.129 0.000 1.017 41 T CB 1.461 70.380 68.868 0.085 0.000 1.137 41 T HN 1.573 nan 8.240 nan 0.000 0.511 42 G N 0.996 109.833 108.800 0.063 0.000 2.291 42 G HA2 -0.249 3.712 3.960 0.001 0.000 0.271 42 G HA3 -0.249 3.712 3.960 0.001 0.000 0.271 42 G C 0.597 175.513 174.900 0.027 0.000 1.099 42 G CA 0.856 45.975 45.100 0.031 0.000 0.919 42 G HN 1.539 nan 8.290 nan 0.000 0.496 43 T N -3.204 111.370 114.554 0.033 0.000 2.894 43 T HA 0.348 4.699 4.350 0.001 0.000 0.258 43 T C 2.569 177.277 174.700 0.013 0.000 1.043 43 T CA 1.557 63.668 62.100 0.019 0.000 1.141 43 T CB -0.149 68.727 68.868 0.013 0.000 0.873 43 T HN 1.393 nan 8.240 nan 0.000 0.449 44 A N 2.654 125.484 122.820 0.016 0.000 2.121 44 A HA -0.014 4.307 4.320 0.001 0.000 0.218 44 A C 2.368 179.957 177.584 0.007 0.000 1.154 44 A CA 1.233 53.277 52.037 0.012 0.000 0.679 44 A CB -0.714 18.297 19.000 0.017 0.000 0.795 44 A HN 0.758 nan 8.150 nan 0.000 0.458 45 R N -1.465 119.039 120.500 0.006 0.000 2.320 45 R HA 0.343 4.684 4.340 0.001 0.000 0.211 45 R C 0.980 177.281 176.300 0.003 0.000 0.931 45 R CA 0.804 56.906 56.100 0.003 0.000 1.071 45 R CB -0.420 29.881 30.300 0.001 0.000 1.025 45 R HN 0.663 nan 8.270 nan 0.000 0.495 46 G N 0.773 109.575 108.800 0.003 0.000 2.154 46 G HA2 -0.174 3.786 3.960 0.001 0.000 0.186 46 G HA3 -0.174 3.786 3.960 0.001 0.000 0.186 46 G C -1.131 173.769 174.900 0.000 0.000 1.000 46 G CA -0.133 44.967 45.100 0.001 0.000 0.664 46 G HN 0.413 nan 8.290 nan 0.000 0.513 47 D N 1.167 121.570 120.400 0.004 0.000 2.313 47 D HA 0.528 5.168 4.640 0.001 0.000 0.239 47 D C -0.545 175.758 176.300 0.004 0.000 1.142 47 D CA 0.173 54.176 54.000 0.005 0.000 0.847 47 D CB 1.761 42.567 40.800 0.011 0.000 1.082 47 D HN 0.182 nan 8.370 nan 0.000 0.480 48 D N 1.612 122.011 120.400 -0.002 0.000 2.336 48 D HA 0.143 4.784 4.640 0.001 0.000 0.248 48 D C -0.006 176.290 176.300 -0.007 0.000 1.326 48 D CA -0.462 53.535 54.000 -0.004 0.000 0.973 48 D CB 0.924 41.718 40.800 -0.010 0.000 1.255 48 D HN -0.085 nan 8.370 nan 0.000 0.558 49 D N 2.393 122.793 120.400 -0.000 0.000 2.144 49 D HA -0.058 4.582 4.640 0.001 0.000 0.200 49 D C 2.073 178.368 176.300 -0.008 0.000 0.978 49 D CA 0.666 54.665 54.000 -0.002 0.000 0.833 49 D CB 0.296 41.102 40.800 0.010 0.000 0.961 49 D HN 0.454 nan 8.370 nan 0.000 0.470 50 L N 0.627 121.846 121.223 -0.006 0.000 2.042 50 L HA -0.171 4.169 4.340 0.001 0.000 0.210 50 L C 2.475 179.333 176.870 -0.019 0.000 1.076 50 L CA 1.253 56.087 54.840 -0.010 0.000 0.749 50 L CB -0.405 41.650 42.059 -0.008 0.000 0.893 50 L HN -0.010 nan 8.230 nan 0.000 0.432 51 A N -0.413 122.394 122.820 -0.021 0.000 1.930 51 A HA -0.252 4.069 4.320 0.001 0.000 0.217 51 A C 2.253 179.811 177.584 -0.042 0.000 1.175 51 A CA 1.729 53.750 52.037 -0.027 0.000 0.627 51 A CB -0.503 18.483 19.000 -0.023 0.000 0.815 51 A HN 0.468 nan 8.150 nan 0.000 0.443 52 E N -0.198 119.975 120.200 -0.045 0.000 2.058 52 E HA -0.169 4.182 4.350 0.001 0.000 0.194 52 E C 1.847 178.386 176.600 -0.102 0.000 0.997 52 E CA 1.664 58.020 56.400 -0.072 0.000 0.801 52 E CB -0.149 29.516 29.700 -0.058 0.000 0.746 52 E HN 0.326 nan 8.360 nan 0.000 0.450 53 V N 0.388 120.261 119.914 -0.068 0.000 2.358 53 V HA -0.186 3.935 4.120 0.001 0.000 0.246 53 V C 2.322 178.382 176.094 -0.057 0.000 1.047 53 V CA 1.845 64.109 62.300 -0.061 0.000 1.035 53 V CB -0.838 30.974 31.823 -0.018 0.000 0.658 53 V HN 0.509 nan 8.190 nan 0.000 0.452 54 G N -0.153 108.620 108.800 -0.044 0.000 2.433 54 G HA2 -0.306 3.655 3.960 0.001 0.000 0.216 54 G HA3 -0.306 3.655 3.960 0.001 0.000 0.216 54 G C 1.669 176.542 174.900 -0.046 0.000 1.186 54 G CA 1.027 46.106 45.100 -0.034 0.000 0.779 54 G HN 0.451 nan 8.290 nan 0.000 0.543 55 R N 0.026 120.489 120.500 -0.063 0.000 2.082 55 R HA -0.007 4.334 4.340 0.001 0.000 0.234 55 R C 2.582 178.816 176.300 -0.110 0.000 1.136 55 R CA 1.586 57.642 56.100 -0.073 0.000 0.935 55 R CB -0.482 29.771 30.300 -0.078 0.000 0.842 55 R HN 0.386 nan 8.270 nan 0.000 0.430 56 L N -0.391 120.708 121.223 -0.207 0.000 2.072 56 L HA -0.031 4.310 4.340 0.001 0.000 0.205 56 L C 2.401 179.167 176.870 -0.172 0.000 1.079 56 L CA 1.312 55.917 54.840 -0.393 0.000 0.752 56 L CB -0.218 41.299 42.059 -0.903 0.000 0.906 56 L HN 0.395 nan 8.230 nan 0.000 0.436 57 A N -1.338 121.442 122.820 -0.067 0.000 2.288 57 A HA 0.393 4.714 4.320 0.001 0.000 0.216 57 A C 1.619 179.230 177.584 0.045 0.000 1.199 57 A CA 0.591 52.669 52.037 0.068 0.000 0.891 57 A CB 0.223 19.279 19.000 0.094 0.000 0.923 57 A HN 0.431 nan 8.150 nan 0.000 0.500 58 G N -0.514 108.292 108.800 0.011 0.000 2.153 58 G HA2 -0.197 3.764 3.960 0.001 0.000 0.252 58 G HA3 -0.197 3.764 3.960 0.001 0.000 0.252 58 G C 0.218 175.121 174.900 0.006 0.000 0.994 58 G CA 0.229 45.334 45.100 0.010 0.000 0.698 58 G HN 0.795 nan 8.290 nan 0.000 0.521 59 V N -0.044 119.871 119.914 0.002 0.000 2.715 59 V HA 0.494 4.614 4.120 0.001 0.000 0.299 59 V C 1.445 177.535 176.094 -0.006 0.000 1.054 59 V CA 1.223 63.523 62.300 -0.001 0.000 1.077 59 V CB 1.482 33.304 31.823 -0.002 0.000 0.972 59 V HN 0.359 nan 8.190 nan 0.000 0.484 60 T N 1.262 115.812 114.554 -0.006 0.000 2.964 60 T HA 0.073 4.423 4.350 0.001 0.000 0.249 60 T C 0.655 175.350 174.700 -0.008 0.000 1.000 60 T CA 0.048 62.144 62.100 -0.007 0.000 0.992 60 T CB 0.172 69.036 68.868 -0.006 0.000 1.087 60 T HN 0.612 nan 8.240 nan 0.000 0.489 61 Q N 2.352 122.147 119.800 -0.009 0.000 2.490 61 Q HA 0.392 4.733 4.340 0.001 0.000 0.226 61 Q C -1.053 174.942 176.000 -0.008 0.000 1.132 61 Q CA 0.185 55.982 55.803 -0.009 0.000 0.928 61 Q CB 0.239 28.971 28.738 -0.010 0.000 1.299 61 Q HN 0.485 nan 8.270 nan 0.000 0.528 62 L N 1.510 122.728 121.223 -0.008 0.000 2.345 62 L HA 0.674 5.015 4.340 0.001 0.000 0.274 62 L C -0.282 176.584 176.870 -0.007 0.000 0.999 62 L CA -0.809 54.027 54.840 -0.007 0.000 0.849 62 L CB 1.624 43.678 42.059 -0.009 0.000 1.220 62 L HN 0.366 nan 8.230 nan 0.000 0.422 63 A N 2.378 125.195 122.820 -0.005 0.000 2.324 63 A HA 0.976 5.297 4.320 0.001 0.000 0.330 63 A C 0.028 177.610 177.584 -0.002 0.000 1.165 63 A CA -0.230 51.804 52.037 -0.005 0.000 0.813 63 A CB 1.554 20.551 19.000 -0.004 0.000 1.197 63 A HN 0.717 nan 8.150 nan 0.000 0.484 64 G N -0.571 108.226 108.800 -0.005 0.000 2.649 64 G HA2 0.524 4.485 3.960 0.001 0.000 0.290 64 G HA3 0.524 4.485 3.960 0.001 0.000 0.290 64 G C -0.421 174.475 174.900 -0.008 0.000 1.426 64 G CA -0.503 44.595 45.100 -0.003 0.000 0.794 64 G HN 0.655 nan 8.290 nan 0.000 0.483 65 L N -0.514 120.705 121.223 -0.007 0.000 3.017 65 L HA 0.596 4.936 4.340 0.001 0.000 0.265 65 L C 0.774 177.622 176.870 -0.037 0.000 1.128 65 L CA 0.509 55.342 54.840 -0.012 0.000 0.984 65 L CB 0.900 42.963 42.059 0.006 0.000 1.464 65 L HN 0.753 nan 8.230 nan 0.000 0.556 66 A N 0.798 123.589 122.820 -0.049 0.000 2.566 66 A HA 0.776 5.096 4.320 0.001 0.000 0.297 66 A C -1.244 176.238 177.584 -0.169 0.000 1.059 66 A CA -0.497 51.449 52.037 -0.152 0.000 0.691 66 A CB 1.376 20.308 19.000 -0.112 0.000 1.282 66 A HN 0.119 nan 8.150 nan 0.000 0.401 67 R N 1.017 121.326 120.500 -0.318 0.000 2.532 67 R HA 0.572 4.913 4.340 0.001 0.000 0.297 67 R C -1.936 174.153 176.300 -0.353 0.000 0.984 67 R CA -0.429 55.550 56.100 -0.202 0.000 0.884 67 R CB 1.812 32.049 30.300 -0.106 0.000 1.182 67 R HN 0.664 nan 8.270 nan 0.000 0.442 68 Y N 2.437 122.743 120.300 0.010 0.000 2.377 68 Y HA 0.294 4.845 4.550 0.002 0.000 0.339 68 Y C -1.446 174.461 175.900 0.010 0.000 1.011 68 Y CA -2.327 55.783 58.100 0.016 0.000 1.093 68 Y CB 1.557 40.028 38.460 0.019 0.000 1.201 68 Y HN 0.419 nan 8.280 nan 0.000 0.455 69 P HA -0.122 nan 4.420 nan 0.000 0.216 69 P C -0.123 177.211 177.300 0.056 0.000 1.153 69 P CA 1.089 64.238 63.100 0.081 0.000 0.844 69 P CB 0.458 32.202 31.700 0.073 0.000 0.787 70 Q N 1.017 120.846 119.800 0.050 0.000 2.300 70 Q HA 0.089 4.429 4.340 0.001 0.000 0.280 70 Q C -1.991 173.995 176.000 -0.024 0.000 1.033 70 Q CA -1.276 54.502 55.803 -0.041 0.000 0.903 70 Q CB -0.325 28.321 28.738 -0.152 0.000 1.195 70 Q HN 0.217 nan 8.270 nan 0.000 0.386 71 P HA 0.139 nan 4.420 nan 0.000 0.237 71 P C -0.665 176.611 177.300 -0.041 0.000 1.788 71 P CA 0.488 63.572 63.100 -0.026 0.000 1.061 71 P CB -0.004 31.682 31.700 -0.024 0.000 1.967 72 M N 0.292 119.865 119.600 -0.044 0.000 2.667 72 M HA 0.636 5.117 4.480 0.001 0.000 0.286 72 M C 0.027 176.296 176.300 -0.052 0.000 1.270 72 M CA -1.367 53.900 55.300 -0.056 0.000 0.826 72 M CB 1.852 34.403 32.600 -0.082 0.000 1.743 72 M HN -0.086 nan 8.290 nan 0.000 0.460 73 A N 1.121 123.909 122.820 -0.055 0.000 2.561 73 A HA 0.214 4.534 4.320 0.001 0.000 0.234 73 A C -1.976 175.545 177.584 -0.104 0.000 1.055 73 A CA -0.692 51.309 52.037 -0.060 0.000 0.756 73 A CB -0.799 18.170 19.000 -0.052 0.000 0.986 73 A HN 0.613 nan 8.150 nan 0.000 0.505 74 P HA -0.271 nan 4.420 nan 0.000 0.215 74 P C 1.755 178.875 177.300 -0.299 0.000 1.163 74 P CA 2.735 65.706 63.100 -0.215 0.000 0.894 74 P CB 0.034 31.675 31.700 -0.099 0.000 0.791 75 A N -0.186 122.533 122.820 -0.167 0.000 1.865 75 A HA -0.198 4.122 4.320 0.001 0.000 0.217 75 A C 2.381 179.885 177.584 -0.133 0.000 1.191 75 A CA 2.643 54.599 52.037 -0.136 0.000 0.623 75 A CB -1.707 17.249 19.000 -0.074 0.000 0.826 75 A HN 0.214 nan 8.150 nan 0.000 0.444 76 A N -0.311 122.445 122.820 -0.107 0.000 1.908 76 A HA 0.128 4.449 4.320 0.001 0.000 0.218 76 A C 2.527 180.060 177.584 -0.086 0.000 1.181 76 A CA 2.317 54.310 52.037 -0.073 0.000 0.627 76 A CB -1.079 17.886 19.000 -0.058 0.000 0.818 76 A HN 1.152 nan 8.150 nan 0.000 0.445 77 A N -0.287 122.431 122.820 -0.170 0.000 1.933 77 A HA 0.172 4.493 4.320 0.001 0.000 0.218 77 A C 2.482 179.922 177.584 -0.241 0.000 1.175 77 A CA 2.062 53.987 52.037 -0.186 0.000 0.628 77 A CB -0.930 17.933 19.000 -0.229 0.000 0.814 77 A HN 1.047 nan 8.150 nan 0.000 0.444 78 A N -0.277 122.248 122.820 -0.490 0.000 1.898 78 A HA -0.155 4.166 4.320 0.001 0.000 0.216 78 A C 2.052 179.604 177.584 -0.054 0.000 1.181 78 A CA 1.696 53.535 52.037 -0.330 0.000 0.620 78 A CB -0.495 18.303 19.000 -0.338 0.000 0.819 78 A HN 0.687 nan 8.150 nan 0.000 0.442 79 E N -1.129 119.041 120.200 -0.051 0.000 2.150 79 E HA -0.261 4.090 4.350 0.001 0.000 0.193 79 E C 1.930 178.551 176.600 0.035 0.000 0.985 79 E CA 1.102 57.501 56.400 -0.002 0.000 0.814 79 E CB -0.346 29.351 29.700 -0.006 0.000 0.752 79 E HN 0.804 nan 8.360 nan 0.000 0.466 80 H N -0.050 119.002 119.070 -0.031 0.000 2.372 80 H HA 0.057 4.614 4.556 0.001 0.000 0.301 80 H C 1.792 177.133 175.328 0.022 0.000 1.065 80 H CA 1.459 57.504 56.048 -0.005 0.000 1.364 80 H CB 0.130 29.887 29.762 -0.008 0.000 1.406 80 H HN 0.273 nan 8.280 nan 0.000 0.521 81 A N 0.132 123.039 122.820 0.146 0.000 1.969 81 A HA 0.072 4.392 4.320 0.001 0.000 0.218 81 A C 1.988 179.598 177.584 0.042 0.000 1.169 81 A CA 1.528 53.643 52.037 0.130 0.000 0.635 81 A CB -0.751 18.416 19.000 0.278 0.000 0.810 81 A HN 0.695 nan 8.150 nan 0.000 0.445 82 G N -2.346 106.475 108.800 0.035 0.000 2.132 82 G HA2 -0.203 3.758 3.960 0.001 0.000 0.228 82 G HA3 -0.203 3.758 3.960 0.001 0.000 0.228 82 G C -0.027 174.903 174.900 0.049 0.000 1.000 82 G CA 0.366 45.476 45.100 0.017 0.000 0.693 82 G HN 0.434 nan 8.290 nan 0.000 0.515 83 M N 0.640 120.301 119.600 0.102 0.000 2.106 83 M HA 0.636 5.117 4.480 0.001 0.000 0.288 83 M C 0.590 176.991 176.300 0.168 0.000 0.941 83 M CA -0.168 55.211 55.300 0.131 0.000 0.934 83 M CB 1.983 34.677 32.600 0.156 0.000 1.551 83 M HN 0.581 nan 8.290 nan 0.000 0.437 84 A N 3.773 126.655 122.820 0.104 0.000 2.552 84 A HA 0.329 4.650 4.320 0.001 0.000 0.241 84 A C -0.083 177.593 177.584 0.153 0.000 1.103 84 A CA 0.145 52.235 52.037 0.089 0.000 0.789 84 A CB 0.222 19.256 19.000 0.056 0.000 1.050 84 A HN 0.866 nan 8.150 nan 0.000 0.515 85 L N 0.647 121.934 121.223 0.107 0.000 2.439 85 L HA 0.322 4.663 4.340 0.001 0.000 0.259 85 L C -1.747 175.184 176.870 0.102 0.000 1.129 85 L CA -1.882 53.040 54.840 0.137 0.000 0.803 85 L CB 0.333 42.428 42.059 0.060 0.000 1.161 85 L HN 0.487 nan 8.230 nan 0.000 0.462 86 P HA 0.069 nan 4.420 nan 0.000 0.272 86 P C -1.040 176.285 177.300 0.042 0.000 1.248 86 P CA -0.305 62.831 63.100 0.059 0.000 0.799 86 P CB 0.402 32.134 31.700 0.054 0.000 0.997 87 A N 0.352 123.190 122.820 0.030 0.000 2.282 87 A HA 0.330 4.651 4.320 0.001 0.000 0.319 87 A C 1.575 179.171 177.584 0.019 0.000 1.121 87 A CA -0.522 51.528 52.037 0.022 0.000 0.836 87 A CB 0.340 19.350 19.000 0.017 0.000 1.146 87 A HN 0.567 nan 8.150 nan 0.000 0.494 88 R N -0.280 120.230 120.500 0.016 0.000 2.083 88 R HA -0.167 4.174 4.340 0.001 0.000 0.237 88 R C 0.673 176.980 176.300 0.012 0.000 1.137 88 R CA 2.246 58.354 56.100 0.013 0.000 0.951 88 R CB -0.181 30.126 30.300 0.011 0.000 0.851 88 R HN 0.841 nan 8.270 nan 0.000 0.434 89 D N 0.025 120.432 120.400 0.010 0.000 2.144 89 D HA -0.169 4.472 4.640 0.001 0.000 0.200 89 D C 1.826 178.131 176.300 0.008 0.000 0.978 89 D CA 0.888 54.893 54.000 0.008 0.000 0.833 89 D CB -0.196 40.608 40.800 0.007 0.000 0.961 89 D HN 0.358 nan 8.370 nan 0.000 0.470 90 Q N 0.232 120.038 119.800 0.010 0.000 2.045 90 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 90 Q C 2.323 178.329 176.000 0.010 0.000 0.991 90 Q CA 1.318 57.127 55.803 0.010 0.000 0.851 90 Q CB -0.082 28.664 28.738 0.013 0.000 0.911 90 Q HN 0.292 nan 8.270 nan 0.000 0.418 91 I N -0.315 120.263 120.570 0.013 0.000 2.142 91 I HA -0.279 3.892 4.170 0.001 0.000 0.240 91 I C 2.280 178.403 176.117 0.010 0.000 1.078 91 I CA 1.036 62.344 61.300 0.014 0.000 1.343 91 I CB -0.453 37.557 38.000 0.018 0.000 1.046 91 I HN 0.139 nan 8.210 nan 0.000 0.405 92 V N 0.730 120.650 119.914 0.009 0.000 2.332 92 V HA -0.292 3.828 4.120 0.001 0.000 0.248 92 V C 2.614 178.711 176.094 0.004 0.000 1.055 92 V CA 1.902 64.206 62.300 0.007 0.000 1.038 92 V CB -0.791 31.036 31.823 0.006 0.000 0.651 92 V HN 0.361 nan 8.190 nan 0.000 0.450 93 R N -0.641 119.861 120.500 0.004 0.000 2.092 93 R HA -0.068 4.273 4.340 0.001 0.000 0.231 93 R C 2.350 178.651 176.300 0.001 0.000 1.119 93 R CA 1.229 57.330 56.100 0.002 0.000 0.970 93 R CB -0.335 29.966 30.300 0.002 0.000 0.864 93 R HN 0.438 nan 8.270 nan 0.000 0.440 94 L N 0.536 121.761 121.223 0.002 0.000 2.012 94 L HA -0.239 4.102 4.340 0.001 0.000 0.210 94 L C 2.022 178.891 176.870 -0.000 0.000 1.073 94 L CA 1.768 56.608 54.840 0.001 0.000 0.748 94 L CB -0.215 41.846 42.059 0.003 0.000 0.891 94 L HN 0.294 nan 8.230 nan 0.000 0.431 95 I N -0.394 120.177 120.570 0.001 0.000 2.252 95 I HA -0.233 3.937 4.170 0.001 0.000 0.245 95 I C 2.748 178.863 176.117 -0.003 0.000 1.102 95 I CA 1.037 62.337 61.300 -0.000 0.000 1.385 95 I CB -0.451 37.550 38.000 0.002 0.000 1.064 95 I HN 0.258 nan 8.210 nan 0.000 0.414 96 A N 0.503 123.322 122.820 -0.002 0.000 1.902 96 A HA -0.226 4.095 4.320 0.001 0.000 0.217 96 A C 1.967 179.548 177.584 -0.005 0.000 1.181 96 A CA 1.941 53.976 52.037 -0.004 0.000 0.623 96 A CB -0.571 18.427 19.000 -0.002 0.000 0.818 96 A HN 0.341 nan 8.150 nan 0.000 0.443 97 D N 0.098 120.495 120.400 -0.005 0.000 2.178 97 D HA -0.112 4.529 4.640 0.001 0.000 0.201 97 D C 1.923 178.218 176.300 -0.007 0.000 0.980 97 D CA 0.900 54.897 54.000 -0.006 0.000 0.842 97 D CB -0.272 40.525 40.800 -0.005 0.000 0.948 97 D HN 0.472 nan 8.370 nan 0.000 0.472 98 L N 0.456 121.675 121.223 -0.008 0.000 2.056 98 L HA -0.111 4.229 4.340 0.001 0.000 0.207 98 L C 0.788 177.651 176.870 -0.013 0.000 1.078 98 L CA 0.401 55.235 54.840 -0.010 0.000 0.749 98 L CB -0.409 41.644 42.059 -0.009 0.000 0.901 98 L HN -0.107 nan 8.230 nan 0.000 0.433 99 D N 1.258 121.651 120.400 -0.013 0.000 2.581 99 D HA -0.001 4.640 4.640 0.001 0.000 0.238 99 D C 0.012 176.302 176.300 -0.017 0.000 1.145 99 D CA 0.839 54.829 54.000 -0.016 0.000 0.866 99 D CB 0.418 41.210 40.800 -0.014 0.000 1.151 99 D HN 0.041 nan 8.370 nan 0.000 0.500 100 R N 3.401 123.888 120.500 -0.021 0.000 2.808 100 R HA 0.445 4.786 4.340 0.001 0.000 0.272 100 R C -2.403 173.882 176.300 -0.024 0.000 0.995 100 R CA -1.732 54.356 56.100 -0.020 0.000 0.917 100 R CB 1.970 32.258 30.300 -0.019 0.000 1.217 100 R HN 0.342 nan 8.270 nan 0.000 0.471 101 P HA 0.030 nan 4.420 nan 0.000 0.271 101 P C 0.458 177.741 177.300 -0.029 0.000 1.216 101 P CA 0.416 63.501 63.100 -0.025 0.000 0.771 101 P CB 0.667 32.354 31.700 -0.021 0.000 0.864 102 G N 1.935 110.714 108.800 -0.036 0.000 2.166 102 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 102 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 102 G C 0.268 175.141 174.900 -0.045 0.000 0.986 102 G CA 0.394 45.470 45.100 -0.041 0.000 0.683 102 G HN 0.797 nan 8.290 nan 0.000 0.527 103 R N -0.266 120.207 120.500 -0.045 0.000 2.445 103 R HA 0.681 5.021 4.340 0.001 0.000 0.308 103 R C -0.040 176.225 176.300 -0.058 0.000 0.961 103 R CA -0.974 55.098 56.100 -0.046 0.000 0.862 103 R CB 0.685 30.964 30.300 -0.035 0.000 1.144 103 R HN 0.149 nan 8.270 nan 0.000 0.447 104 L N 4.619 125.801 121.223 -0.068 0.000 2.261 104 L HA 0.338 4.679 4.340 0.001 0.000 0.289 104 L C -0.889 175.946 176.870 -0.058 0.000 1.059 104 L CA -0.049 54.742 54.840 -0.081 0.000 0.816 104 L CB 1.463 43.456 42.059 -0.109 0.000 1.191 104 L HN 0.779 nan 8.230 nan 0.000 0.431 105 T N 6.366 120.891 114.554 -0.047 0.000 2.743 105 T HA 0.437 4.788 4.350 0.001 0.000 0.292 105 T C 0.014 174.699 174.700 -0.026 0.000 0.972 105 T CA -0.317 61.764 62.100 -0.031 0.000 0.967 105 T CB 0.711 69.566 68.868 -0.023 0.000 0.926 105 T HN 0.383 nan 8.240 nan 0.000 0.459 106 L N 3.642 124.854 121.223 -0.019 0.000 2.289 106 L HA 0.621 4.962 4.340 0.001 0.000 0.285 106 L C -0.336 176.537 176.870 0.005 0.000 1.049 106 L CA -1.049 53.789 54.840 -0.005 0.000 0.804 106 L CB 1.297 43.355 42.059 -0.001 0.000 1.195 106 L HN 0.293 nan 8.230 nan 0.000 0.428 107 V N 2.428 122.349 119.914 0.013 0.000 2.378 107 V HA 0.250 4.370 4.120 0.001 0.000 0.288 107 V C -0.047 176.062 176.094 0.025 0.000 1.016 107 V CA -0.623 61.687 62.300 0.016 0.000 0.840 107 V CB 1.497 33.329 31.823 0.015 0.000 0.994 107 V HN 0.766 nan 8.190 nan 0.000 0.431 108 E N 3.826 124.042 120.200 0.026 0.000 2.146 108 E HA 0.579 4.930 4.350 0.001 0.000 0.282 108 E C 0.509 177.126 176.600 0.029 0.000 0.989 108 E CA -0.359 56.059 56.400 0.031 0.000 0.799 108 E CB 1.375 31.094 29.700 0.032 0.000 1.088 108 E HN 0.801 nan 8.360 nan 0.000 0.397 109 G N 2.520 111.337 108.800 0.029 0.000 2.616 109 G HA2 0.460 4.421 3.960 0.001 0.000 0.268 109 G HA3 0.460 4.421 3.960 0.001 0.000 0.268 109 G C -0.685 174.230 174.900 0.025 0.000 1.213 109 G CA -0.202 44.913 45.100 0.025 0.000 0.926 109 G HN 0.608 nan 8.290 nan 0.000 0.523 110 A N -0.061 122.772 122.820 0.022 0.000 2.644 110 A HA 0.639 4.960 4.320 0.001 0.000 0.343 110 A C 0.961 178.549 177.584 0.007 0.000 1.324 110 A CA 0.221 52.270 52.037 0.020 0.000 0.846 110 A CB 0.693 19.710 19.000 0.028 0.000 1.128 110 A HN 1.062 nan 8.150 nan 0.000 0.484 111 G N 1.430 110.232 108.800 0.003 0.000 2.645 111 G HA2 0.370 4.331 3.960 0.001 0.000 0.207 111 G HA3 0.370 4.331 3.960 0.001 0.000 0.207 111 G C 0.910 175.812 174.900 0.004 0.000 1.145 111 G CA 0.569 45.674 45.100 0.009 0.000 0.831 111 G HN 1.013 nan 8.290 nan 0.000 0.563 112 G N 0.252 109.046 108.800 -0.010 0.000 2.491 112 G HA2 0.270 4.231 3.960 0.001 0.000 0.238 112 G HA3 0.270 4.231 3.960 0.001 0.000 0.238 112 G C 0.947 175.841 174.900 -0.010 0.000 1.277 112 G CA -0.232 44.856 45.100 -0.019 0.000 0.851 112 G HN 0.298 nan 8.290 nan 0.000 0.573 113 L N 1.680 122.898 121.223 -0.008 0.000 2.127 113 L HA -0.016 4.325 4.340 0.001 0.000 0.211 113 L C 1.942 178.812 176.870 -0.000 0.000 1.089 113 L CA 1.572 56.413 54.840 0.001 0.000 0.757 113 L CB -0.143 41.919 42.059 0.005 0.000 0.899 113 L HN 0.393 nan 8.230 nan 0.000 0.434 114 L N -0.743 120.475 121.223 -0.007 0.000 2.769 114 L HA 0.259 4.599 4.340 0.001 0.000 0.240 114 L C 0.175 177.039 176.870 -0.010 0.000 1.163 114 L CA -0.079 54.758 54.840 -0.006 0.000 0.962 114 L CB -0.320 41.735 42.059 -0.007 0.000 1.258 114 L HN -0.158 nan 8.230 nan 0.000 0.513 115 V N 0.834 120.741 119.914 -0.011 0.000 2.529 115 V HA -0.038 4.082 4.120 0.001 0.000 0.292 115 V C 1.052 177.139 176.094 -0.010 0.000 1.028 115 V CA -0.372 61.920 62.300 -0.014 0.000 1.074 115 V CB 0.582 32.396 31.823 -0.015 0.000 0.958 115 V HN 0.328 nan 8.190 nan 0.000 0.481 116 E N 3.879 124.070 120.200 -0.015 0.000 2.417 116 E HA 0.070 4.421 4.350 0.001 0.000 0.261 116 E C 0.295 176.888 176.600 -0.011 0.000 1.000 116 E CA -0.060 56.333 56.400 -0.013 0.000 0.919 116 E CB 0.543 30.231 29.700 -0.019 0.000 0.955 116 E HN 0.644 nan 8.360 nan 0.000 0.455 117 L N 2.950 124.174 121.223 0.001 0.000 2.609 117 L HA 0.375 4.716 4.340 0.001 0.000 0.230 117 L C 0.475 177.359 176.870 0.024 0.000 1.064 117 L CA 0.140 54.988 54.840 0.014 0.000 0.873 117 L CB 0.580 42.651 42.059 0.020 0.000 1.139 117 L HN 0.502 nan 8.230 nan 0.000 0.490 118 A N -0.579 122.251 122.820 0.017 0.000 2.527 118 A HA 0.593 4.913 4.320 0.001 0.000 0.293 118 A C -1.031 176.562 177.584 0.014 0.000 1.117 118 A CA -0.571 51.480 52.037 0.023 0.000 0.723 118 A CB 1.283 20.297 19.000 0.023 0.000 1.313 118 A HN -0.078 nan 8.150 nan 0.000 0.411 119 E N 1.622 121.833 120.200 0.018 0.000 2.344 119 E HA 0.408 4.759 4.350 0.001 0.000 0.270 119 E C -2.411 174.195 176.600 0.011 0.000 1.021 119 E CA -1.404 55.004 56.400 0.013 0.000 0.887 119 E CB 0.508 30.218 29.700 0.017 0.000 0.997 119 E HN 0.338 nan 8.360 nan 0.000 0.429 120 P HA 0.284 nan 4.420 nan 0.000 0.304 120 P C 0.190 177.491 177.300 0.002 0.000 1.385 120 P CA -0.575 62.527 63.100 0.004 0.000 0.896 120 P CB 1.333 33.035 31.700 0.004 0.000 0.958 121 G N 2.234 111.034 108.800 -0.001 0.000 2.249 121 G HA2 -0.194 3.767 3.960 0.001 0.000 0.273 121 G HA3 -0.194 3.767 3.960 0.001 0.000 0.273 121 G C -0.048 174.852 174.900 0.000 0.000 1.036 121 G CA -0.112 44.987 45.100 -0.002 0.000 0.824 121 G HN 0.503 nan 8.290 nan 0.000 0.504 122 V N 1.199 121.115 119.914 0.003 0.000 2.498 122 V HA 0.697 4.817 4.120 0.001 0.000 0.279 122 V C 1.083 177.180 176.094 0.005 0.000 1.048 122 V CA 0.349 62.652 62.300 0.005 0.000 0.967 122 V CB 1.423 33.251 31.823 0.008 0.000 0.988 122 V HN 0.769 nan 8.190 nan 0.000 0.473 123 T N 2.063 116.621 114.554 0.006 0.000 2.938 123 T HA 0.437 4.788 4.350 0.001 0.000 0.285 123 T C 0.790 175.496 174.700 0.009 0.000 1.028 123 T CA -0.630 61.473 62.100 0.005 0.000 1.005 123 T CB 1.294 70.164 68.868 0.004 0.000 1.157 123 T HN 0.292 nan 8.240 nan 0.000 0.550 124 L N 0.237 121.466 121.223 0.010 0.000 2.191 124 L HA 0.143 4.483 4.340 0.001 0.000 0.212 124 L C 2.778 179.656 176.870 0.014 0.000 1.103 124 L CA 1.622 56.470 54.840 0.013 0.000 0.769 124 L CB -0.854 41.214 42.059 0.015 0.000 0.908 124 L HN 0.822 nan 8.230 nan 0.000 0.438 125 R N -0.647 119.860 120.500 0.012 0.000 2.066 125 R HA -0.149 4.192 4.340 0.001 0.000 0.232 125 R C 1.857 178.164 176.300 0.012 0.000 1.131 125 R CA 1.725 57.833 56.100 0.013 0.000 0.955 125 R CB -0.249 30.058 30.300 0.011 0.000 0.851 125 R HN 0.400 nan 8.270 nan 0.000 0.432 126 D N 0.033 120.439 120.400 0.010 0.000 2.104 126 D HA -0.155 4.486 4.640 0.001 0.000 0.194 126 D C 1.972 178.278 176.300 0.010 0.000 0.994 126 D CA 1.364 55.369 54.000 0.009 0.000 0.830 126 D CB -0.271 40.533 40.800 0.008 0.000 0.959 126 D HN 0.116 nan 8.370 nan 0.000 0.452 127 V N 1.755 121.676 119.914 0.011 0.000 2.287 127 V HA -0.267 3.854 4.120 0.001 0.000 0.248 127 V C 2.641 178.742 176.094 0.012 0.000 1.053 127 V CA 1.870 64.177 62.300 0.012 0.000 1.027 127 V CB -0.932 30.899 31.823 0.013 0.000 0.646 127 V HN 0.191 nan 8.190 nan 0.000 0.447 128 A N -0.150 122.679 122.820 0.013 0.000 1.917 128 A HA -0.204 4.116 4.320 0.001 0.000 0.219 128 A C 2.406 179.998 177.584 0.013 0.000 1.182 128 A CA 2.401 54.446 52.037 0.015 0.000 0.633 128 A CB -0.798 18.213 19.000 0.018 0.000 0.819 128 A HN 0.353 nan 8.150 nan 0.000 0.448 129 V N 0.591 120.512 119.914 0.012 0.000 2.261 129 V HA -0.266 3.855 4.120 0.001 0.000 0.246 129 V C 2.232 178.331 176.094 0.008 0.000 1.047 129 V CA 2.334 64.640 62.300 0.010 0.000 1.015 129 V CB -0.921 30.908 31.823 0.010 0.000 0.642 129 V HN 0.509 nan 8.190 nan 0.000 0.446 130 D N 0.420 120.825 120.400 0.008 0.000 2.158 130 D HA -0.135 4.506 4.640 0.001 0.000 0.197 130 D C 1.784 178.087 176.300 0.005 0.000 0.995 130 D CA 1.936 55.940 54.000 0.006 0.000 0.846 130 D CB -0.233 40.571 40.800 0.007 0.000 0.941 130 D HN 0.563 nan 8.370 nan 0.000 0.456 131 V N -3.387 116.531 119.914 0.006 0.000 3.444 131 V HA 0.627 4.748 4.120 0.001 0.000 0.308 131 V C 0.906 177.002 176.094 0.004 0.000 1.371 131 V CA 0.309 62.611 62.300 0.004 0.000 1.141 131 V CB -0.298 31.528 31.823 0.004 0.000 1.037 131 V HN 0.146 nan 8.190 nan 0.000 0.433 132 A N -0.224 122.599 122.820 0.006 0.000 2.783 132 A HA -0.016 4.305 4.320 0.001 0.000 0.292 132 A C 0.784 178.373 177.584 0.008 0.000 1.495 132 A CA 0.840 52.881 52.037 0.007 0.000 0.787 132 A CB -1.962 17.041 19.000 0.004 0.000 1.017 132 A HN 2.267 nan 8.150 nan 0.000 0.516 133 A N -0.580 122.246 122.820 0.010 0.000 2.316 133 A HA 0.839 5.160 4.320 0.001 0.000 0.284 133 A C 0.776 178.373 177.584 0.022 0.000 1.115 133 A CA 0.445 52.490 52.037 0.013 0.000 0.812 133 A CB 0.526 19.534 19.000 0.013 0.000 1.064 133 A HN 2.259 nan 8.150 nan 0.000 0.489 134 A N 0.630 123.467 122.820 0.028 0.000 2.257 134 A HA 0.721 5.042 4.320 0.001 0.000 0.289 134 A C 0.375 177.991 177.584 0.053 0.000 1.095 134 A CA 0.113 52.176 52.037 0.044 0.000 0.836 134 A CB 0.455 19.491 19.000 0.059 0.000 1.111 134 A HN 2.185 nan 8.150 nan 0.000 0.497 135 A N 0.321 123.178 122.820 0.062 0.000 2.318 135 A HA 0.598 4.918 4.320 0.001 0.000 0.317 135 A C -0.898 176.738 177.584 0.087 0.000 1.159 135 A CA -0.417 51.658 52.037 0.065 0.000 0.799 135 A CB 0.658 19.687 19.000 0.048 0.000 1.194 135 A HN 1.147 nan 8.150 nan 0.000 0.479 136 L N 3.714 124.999 121.223 0.102 0.000 2.275 136 L HA 0.585 4.925 4.340 0.001 0.000 0.288 136 L C -0.686 176.238 176.870 0.090 0.000 1.046 136 L CA -0.055 54.859 54.840 0.124 0.000 0.805 136 L CB 1.520 43.688 42.059 0.182 0.000 1.193 136 L HN 0.415 nan 8.230 nan 0.000 0.426 137 V N 6.209 126.165 119.914 0.070 0.000 2.350 137 V HA 0.361 4.481 4.120 0.001 0.000 0.276 137 V C -0.094 176.033 176.094 0.055 0.000 1.028 137 V CA -0.743 61.589 62.300 0.054 0.000 0.860 137 V CB 1.490 33.337 31.823 0.040 0.000 0.990 137 V HN 0.503 nan 8.190 nan 0.000 0.453 138 V N 6.536 126.487 119.914 0.061 0.000 2.498 138 V HA 0.523 4.644 4.120 0.001 0.000 0.279 138 V C 0.194 176.321 176.094 0.055 0.000 1.048 138 V CA -0.206 62.132 62.300 0.063 0.000 0.967 138 V CB 1.451 33.319 31.823 0.075 0.000 0.988 138 V HN 0.766 nan 8.190 nan 0.000 0.473 139 V N 1.842 121.789 119.914 0.055 0.000 3.074 139 V HA 0.903 5.024 4.120 0.001 0.000 0.314 139 V C 0.050 176.189 176.094 0.075 0.000 1.117 139 V CA -0.288 62.050 62.300 0.063 0.000 1.014 139 V CB 2.079 33.935 31.823 0.054 0.000 1.057 139 V HN 0.891 nan 8.190 nan 0.000 0.438 140 T N -0.563 114.043 114.554 0.087 0.000 2.884 140 T HA 0.768 5.118 4.350 0.001 0.000 0.277 140 T C 0.673 175.437 174.700 0.106 0.000 0.976 140 T CA -0.116 62.039 62.100 0.092 0.000 0.956 140 T CB 1.597 70.514 68.868 0.082 0.000 1.113 140 T HN 1.785 nan 8.240 nan 0.000 0.554 141 A N -0.181 122.711 122.820 0.119 0.000 2.470 141 A HA 0.362 4.683 4.320 0.001 0.000 0.251 141 A C 0.186 177.817 177.584 0.079 0.000 1.245 141 A CA -0.425 51.705 52.037 0.155 0.000 0.932 141 A CB -0.250 18.925 19.000 0.291 0.000 1.037 141 A HN 0.772 nan 8.150 nan 0.000 0.522 142 D N -0.365 120.063 120.400 0.048 0.000 2.358 142 D HA 0.302 4.942 4.640 0.001 0.000 0.244 142 D C 0.095 176.401 176.300 0.009 0.000 1.163 142 D CA -0.316 53.694 54.000 0.017 0.000 0.945 142 D CB 0.715 41.526 40.800 0.017 0.000 1.152 142 D HN 0.145 nan 8.370 nan 0.000 0.451 143 L N 0.819 122.038 121.223 -0.008 0.000 2.601 143 L HA 0.240 4.581 4.340 0.001 0.000 0.277 143 L C 1.377 178.218 176.870 -0.047 0.000 1.219 143 L CA 1.471 56.297 54.840 -0.023 0.000 0.915 143 L CB -0.263 41.782 42.059 -0.024 0.000 1.160 143 L HN 0.708 nan 8.230 nan 0.000 0.494 144 G N 1.988 110.738 108.800 -0.084 0.000 2.231 144 G HA2 -0.318 3.643 3.960 0.001 0.000 0.206 144 G HA3 -0.318 3.643 3.960 0.001 0.000 0.206 144 G C 0.896 175.654 174.900 -0.235 0.000 0.996 144 G CA 0.468 45.452 45.100 -0.193 0.000 0.645 144 G HN 0.792 nan 8.290 nan 0.000 0.498 145 T N 0.605 115.115 114.554 -0.072 0.000 2.867 145 T HA 0.145 4.496 4.350 0.001 0.000 0.268 145 T C 2.556 177.258 174.700 0.005 0.000 1.057 145 T CA 1.722 63.827 62.100 0.009 0.000 1.136 145 T CB -0.223 68.675 68.868 0.051 0.000 0.874 145 T HN 0.393 nan 8.240 nan 0.000 0.466 146 L N 1.114 122.322 121.223 -0.024 0.000 2.056 146 L HA -0.012 4.329 4.340 0.001 0.000 0.207 146 L C 2.662 179.523 176.870 -0.015 0.000 1.078 146 L CA 1.634 56.467 54.840 -0.011 0.000 0.749 146 L CB -0.676 41.374 42.059 -0.014 0.000 0.901 146 L HN 0.327 nan 8.230 nan 0.000 0.433 147 N N -0.195 118.466 118.700 -0.065 0.000 2.120 147 N HA -0.208 4.533 4.740 0.001 0.000 0.188 147 N C 1.875 177.410 175.510 0.040 0.000 1.024 147 N CA 1.542 54.563 53.050 -0.048 0.000 0.852 147 N CB -0.120 38.304 38.487 -0.105 0.000 1.003 147 N HN 0.380 nan 8.380 nan 0.000 0.424 148 H N -1.583 117.493 119.070 0.010 0.000 2.353 148 H HA -0.040 4.516 4.556 0.001 0.000 0.300 148 H C 1.539 176.875 175.328 0.012 0.000 1.090 148 H CA 1.538 57.593 56.048 0.012 0.000 1.327 148 H CB 0.017 29.787 29.762 0.014 0.000 1.383 148 H HN 0.245 nan 8.280 nan 0.000 0.508 149 T N 0.736 115.373 114.554 0.138 0.000 2.708 149 T HA -0.117 4.234 4.350 0.001 0.000 0.266 149 T C 1.812 176.546 174.700 0.057 0.000 1.037 149 T CA 1.185 63.331 62.100 0.078 0.000 1.146 149 T CB -0.059 68.839 68.868 0.050 0.000 0.865 149 T HN 0.323 nan 8.240 nan 0.000 0.435 150 K N 0.380 120.809 120.400 0.049 0.000 2.097 150 K HA -0.000 4.320 4.320 0.001 0.000 0.206 150 K C 2.115 178.739 176.600 0.040 0.000 1.049 150 K CA 0.728 57.036 56.287 0.034 0.000 0.933 150 K CB -0.248 32.266 32.500 0.023 0.000 0.717 150 K HN 0.109 nan 8.250 nan 0.000 0.442 151 L N 1.103 122.361 121.223 0.058 0.000 2.046 151 L HA -0.166 4.175 4.340 0.001 0.000 0.208 151 L C 2.212 179.106 176.870 0.041 0.000 1.077 151 L CA 1.876 56.748 54.840 0.055 0.000 0.747 151 L CB -1.113 40.997 42.059 0.084 0.000 0.896 151 L HN 0.173 nan 8.230 nan 0.000 0.432 152 T N -0.516 114.064 114.554 0.044 0.000 2.777 152 T HA -0.125 4.226 4.350 0.001 0.000 0.266 152 T C 2.037 176.753 174.700 0.027 0.000 1.040 152 T CA 0.994 63.111 62.100 0.030 0.000 1.141 152 T CB -0.157 68.729 68.868 0.030 0.000 0.868 152 T HN 0.195 nan 8.240 nan 0.000 0.444 153 L N 0.563 121.803 121.223 0.028 0.000 2.141 153 L HA -0.045 4.295 4.340 0.001 0.000 0.209 153 L C 2.739 179.622 176.870 0.021 0.000 1.094 153 L CA 1.271 56.125 54.840 0.024 0.000 0.763 153 L CB -0.485 41.587 42.059 0.021 0.000 0.908 153 L HN 0.338 nan 8.230 nan 0.000 0.437 154 E N 0.190 120.403 120.200 0.021 0.000 2.072 154 E HA -0.212 4.139 4.350 0.001 0.000 0.191 154 E C 2.292 178.902 176.600 0.017 0.000 0.985 154 E CA 1.154 57.565 56.400 0.018 0.000 0.801 154 E CB -0.034 29.677 29.700 0.018 0.000 0.750 154 E HN 0.475 nan 8.360 nan 0.000 0.452 155 A N 1.074 123.905 122.820 0.018 0.000 1.933 155 A HA -0.170 4.151 4.320 0.001 0.000 0.218 155 A C 2.159 179.753 177.584 0.015 0.000 1.175 155 A CA 0.983 53.029 52.037 0.015 0.000 0.628 155 A CB -0.614 18.394 19.000 0.014 0.000 0.814 155 A HN 0.153 nan 8.150 nan 0.000 0.444 156 L N -0.821 120.413 121.223 0.018 0.000 1.989 156 L HA -0.238 4.102 4.340 0.001 0.000 0.211 156 L C 3.100 179.981 176.870 0.018 0.000 1.071 156 L CA 1.380 56.232 54.840 0.019 0.000 0.749 156 L CB -0.613 41.460 42.059 0.023 0.000 0.890 156 L HN 0.439 nan 8.230 nan 0.000 0.431 157 A N -0.312 122.519 122.820 0.017 0.000 2.015 157 A HA -0.094 4.227 4.320 0.001 0.000 0.219 157 A C 2.462 180.054 177.584 0.013 0.000 1.163 157 A CA 1.442 53.488 52.037 0.015 0.000 0.646 157 A CB -0.590 18.419 19.000 0.015 0.000 0.806 157 A HN 0.434 nan 8.150 nan 0.000 0.448 158 A N -1.429 121.398 122.820 0.013 0.000 2.019 158 A HA -0.105 4.216 4.320 0.001 0.000 0.219 158 A C 1.805 179.395 177.584 0.010 0.000 1.164 158 A CA 1.429 53.473 52.037 0.011 0.000 0.644 158 A CB -0.151 18.855 19.000 0.011 0.000 0.805 158 A HN 0.426 nan 8.150 nan 0.000 0.449 159 Q N -1.384 118.423 119.800 0.011 0.000 2.172 159 Q HA 0.201 4.542 4.340 0.001 0.000 0.217 159 Q C -0.540 175.468 176.000 0.012 0.000 0.832 159 Q CA 0.053 55.863 55.803 0.011 0.000 1.010 159 Q CB 0.745 29.489 28.738 0.011 0.000 1.133 159 Q HN 0.692 nan 8.270 nan 0.000 0.489 160 Q N -1.092 118.716 119.800 0.013 0.000 2.494 160 Q HA -0.147 4.194 4.340 0.001 0.000 0.272 160 Q C -0.169 175.840 176.000 0.016 0.000 1.145 160 Q CA 0.712 56.523 55.803 0.014 0.000 0.943 160 Q CB -2.272 26.473 28.738 0.012 0.000 1.338 160 Q HN 0.284 nan 8.270 nan 0.000 0.492 161 V N -0.804 119.121 119.914 0.018 0.000 2.432 161 V HA 0.597 4.718 4.120 0.001 0.000 0.275 161 V C 0.623 176.733 176.094 0.026 0.000 1.043 161 V CA 0.047 62.360 62.300 0.021 0.000 0.925 161 V CB 1.586 33.422 31.823 0.021 0.000 0.985 161 V HN 0.374 nan 8.190 nan 0.000 0.466 165 G N -1.007 107.823 108.800 0.050 0.000 2.343 165 G HA2 0.386 4.347 3.960 0.001 0.000 0.465 165 G HA3 0.386 4.347 3.960 0.001 0.000 0.465 165 G C -1.196 173.688 174.900 -0.026 0.000 1.282 165 G CA -0.441 44.635 45.100 -0.041 0.000 0.996 165 G HN 0.872 nan 8.290 nan 0.000 0.521 166 L N -0.547 120.634 121.223 -0.070 0.000 2.334 166 L HA 0.809 5.150 4.340 0.001 0.000 0.273 166 L C -0.051 176.782 176.870 -0.062 0.000 1.013 166 L CA -1.286 53.528 54.840 -0.042 0.000 0.816 166 L CB 1.949 43.980 42.059 -0.046 0.000 1.278 166 L HN 0.445 nan 8.230 nan 0.000 0.431 167 V N 3.089 122.996 119.914 -0.012 0.000 2.531 167 V HA 0.390 4.511 4.120 0.001 0.000 0.301 167 V C 0.034 176.122 176.094 -0.010 0.000 1.034 167 V CA -0.458 61.825 62.300 -0.029 0.000 0.865 167 V CB 2.265 34.120 31.823 0.054 0.000 0.995 167 V HN 0.511 nan 8.190 nan 0.000 0.424 168 I N 3.900 124.445 120.570 -0.041 0.000 2.436 168 I HA 0.191 4.362 4.170 0.001 0.000 0.289 168 I C 1.715 177.862 176.117 0.049 0.000 1.083 168 I CA 0.415 61.729 61.300 0.023 0.000 1.372 168 I CB 1.100 39.126 38.000 0.043 0.000 1.408 168 I HN 0.820 nan 8.210 nan 0.000 0.516 169 G N 4.029 112.874 108.800 0.075 0.000 2.432 169 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 169 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 169 G C 0.692 175.650 174.900 0.097 0.000 1.135 169 G CA 0.445 45.597 45.100 0.086 0.000 0.767 169 G HN 0.529 nan 8.290 nan 0.000 0.550 170 S N -0.957 114.812 115.700 0.116 0.000 2.750 170 S HA 0.388 4.859 4.470 0.001 0.000 0.276 170 S C -1.686 173.028 174.600 0.190 0.000 1.165 170 S CA -0.831 57.443 58.200 0.124 0.000 1.047 170 S CB 0.438 63.684 63.200 0.077 0.000 1.056 170 S HN 0.293 nan 8.310 nan 0.000 0.481 171 W N 8.682 129.969 121.300 -0.022 0.000 2.283 171 W HA 0.392 5.053 4.660 0.001 0.000 0.317 171 W C -2.718 173.789 176.519 -0.020 0.000 1.042 171 W CA -2.410 54.918 57.345 -0.028 0.000 1.348 171 W CB 1.277 30.709 29.460 -0.046 0.000 1.216 171 W HN 0.486 nan 8.180 nan 0.000 0.404 172 P HA 0.016 nan 4.420 nan 0.000 0.269 172 P C -1.194 175.808 177.300 -0.497 0.000 1.215 172 P CA 0.417 63.246 63.100 -0.451 0.000 0.780 172 P CB 1.367 32.806 31.700 -0.435 0.000 0.898 173 D N 1.089 121.333 120.400 -0.259 0.000 2.696 173 D HA 0.367 5.008 4.640 0.001 0.000 0.251 173 D C -2.004 174.219 176.300 -0.129 0.000 1.188 173 D CA -1.537 52.355 54.000 -0.182 0.000 0.876 173 D CB 0.587 41.332 40.800 -0.092 0.000 1.334 173 D HN 0.236 nan 8.370 nan 0.000 0.540 174 P HA 0.339 nan 4.420 nan 0.000 0.276 174 P C -2.175 174.978 177.300 -0.245 0.000 1.252 174 P CA -1.126 61.886 63.100 -0.146 0.000 0.802 174 P CB 0.586 32.234 31.700 -0.087 0.000 1.035 175 P HA -0.044 nan 4.420 nan 0.000 0.212 175 P C 0.628 177.736 177.300 -0.320 0.000 1.178 175 P CA 1.848 64.634 63.100 -0.522 0.000 0.915 175 P CB -0.575 30.887 31.700 -0.397 0.000 0.788 176 G N -2.397 106.298 108.800 -0.175 0.000 2.619 176 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 176 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 176 G C 0.104 174.963 174.900 -0.068 0.000 1.256 176 G CA -0.380 44.653 45.100 -0.112 0.000 0.826 176 G HN 0.314 nan 8.290 nan 0.000 0.619 177 L N 0.457 121.657 121.223 -0.039 0.000 2.093 177 L HA -0.057 4.284 4.340 0.001 0.000 0.208 177 L C 2.956 179.825 176.870 -0.001 0.000 1.085 177 L CA 2.282 57.114 54.840 -0.013 0.000 0.755 177 L CB -0.485 41.568 42.059 -0.011 0.000 0.904 177 L HN 0.556 nan 8.230 nan 0.000 0.435 178 V N -0.171 119.734 119.914 -0.014 0.000 2.283 178 V HA -0.212 3.909 4.120 0.001 0.000 0.243 178 V C 2.762 178.871 176.094 0.025 0.000 1.039 178 V CA 1.538 63.838 62.300 0.001 0.000 1.016 178 V CB -0.806 31.011 31.823 -0.011 0.000 0.650 178 V HN 0.520 nan 8.190 nan 0.000 0.449 179 A N 0.244 123.058 122.820 -0.010 0.000 1.892 179 A HA -0.231 4.090 4.320 0.001 0.000 0.218 179 A C 2.436 180.155 177.584 0.225 0.000 1.188 179 A CA 2.532 54.583 52.037 0.022 0.000 0.631 179 A CB -0.973 17.858 19.000 -0.280 0.000 0.822 179 A HN 0.598 nan 8.150 nan 0.000 0.447 180 A N -0.839 122.073 122.820 0.153 0.000 1.883 180 A HA -0.155 4.166 4.320 0.001 0.000 0.217 180 A C 2.535 180.224 177.584 0.174 0.000 1.186 180 A CA 2.473 54.662 52.037 0.254 0.000 0.624 180 A CB -1.069 18.009 19.000 0.129 0.000 0.822 180 A HN 0.683 nan 8.150 nan 0.000 0.444 181 S N -0.157 115.603 115.700 0.100 0.000 2.368 181 S HA -0.179 4.291 4.470 0.001 0.000 0.224 181 S C 1.957 176.596 174.600 0.064 0.000 1.029 181 S CA 1.532 59.769 58.200 0.063 0.000 0.988 181 S CB -0.587 62.634 63.200 0.036 0.000 0.838 181 S HN 0.612 nan 8.310 nan 0.000 0.462 182 N N 1.369 120.120 118.700 0.085 0.000 2.166 182 N HA -0.048 4.693 4.740 0.001 0.000 0.186 182 N C 1.877 177.429 175.510 0.070 0.000 1.019 182 N CA 0.769 53.864 53.050 0.075 0.000 0.856 182 N CB -0.526 38.015 38.487 0.090 0.000 0.993 182 N HN 0.455 nan 8.380 nan 0.000 0.426 183 R N 0.665 121.232 120.500 0.111 0.000 2.081 183 R HA -0.026 4.315 4.340 0.001 0.000 0.235 183 R C 1.939 178.211 176.300 -0.047 0.000 1.131 183 R CA 1.428 57.522 56.100 -0.009 0.000 0.960 183 R CB -0.007 30.210 30.300 -0.138 0.000 0.856 183 R HN 0.178 nan 8.270 nan 0.000 0.436 184 S N 0.463 116.156 115.700 -0.013 0.000 2.368 184 S HA -0.112 4.359 4.470 0.001 0.000 0.224 184 S C 2.033 176.620 174.600 -0.022 0.000 1.029 184 S CA 1.121 59.306 58.200 -0.025 0.000 0.988 184 S CB -0.194 63.001 63.200 -0.008 0.000 0.838 184 S HN 0.510 nan 8.310 nan 0.000 0.462 185 A N 1.557 124.374 122.820 -0.006 0.000 1.902 185 A HA 0.026 4.347 4.320 0.001 0.000 0.217 185 A C 2.134 179.710 177.584 -0.014 0.000 1.181 185 A CA 1.130 53.164 52.037 -0.006 0.000 0.623 185 A CB -0.736 18.266 19.000 0.003 0.000 0.818 185 A HN 0.442 nan 8.150 nan 0.000 0.443 186 L N -0.812 120.401 121.223 -0.016 0.000 2.141 186 L HA -0.129 4.212 4.340 0.001 0.000 0.209 186 L C 2.914 179.757 176.870 -0.045 0.000 1.094 186 L CA 0.901 55.726 54.840 -0.025 0.000 0.763 186 L CB -0.387 41.658 42.059 -0.023 0.000 0.908 186 L HN 0.406 nan 8.230 nan 0.000 0.437 187 A N -0.174 122.610 122.820 -0.059 0.000 2.121 187 A HA -0.121 4.200 4.320 0.001 0.000 0.218 187 A C 2.322 179.875 177.584 -0.052 0.000 1.154 187 A CA 1.013 53.008 52.037 -0.071 0.000 0.679 187 A CB -0.370 18.577 19.000 -0.088 0.000 0.795 187 A HN 0.345 nan 8.150 nan 0.000 0.458 188 R N -0.713 119.765 120.500 -0.037 0.000 2.210 188 R HA 0.180 4.521 4.340 0.001 0.000 0.203 188 R C 1.478 177.765 176.300 -0.022 0.000 1.010 188 R CA 0.984 57.068 56.100 -0.027 0.000 1.008 188 R CB -0.156 30.132 30.300 -0.020 0.000 0.923 188 R HN 0.608 nan 8.270 nan 0.000 0.469 189 I N -0.289 120.268 120.570 -0.022 0.000 2.585 189 I HA 0.115 4.286 4.170 0.001 0.000 0.254 189 I C 0.989 177.094 176.117 -0.020 0.000 1.129 189 I CA 0.208 61.498 61.300 -0.016 0.000 1.455 189 I CB 0.128 38.123 38.000 -0.009 0.000 1.111 189 I HN -0.015 nan 8.210 nan 0.000 0.433 190 A N 0.066 122.866 122.820 -0.033 0.000 2.557 190 A HA 0.665 4.985 4.320 0.001 0.000 0.292 190 A C -1.218 176.325 177.584 -0.069 0.000 1.139 190 A CA -0.616 51.396 52.037 -0.041 0.000 0.665 190 A CB 0.843 19.823 19.000 -0.032 0.000 1.285 190 A HN 0.004 nan 8.150 nan 0.000 0.433 191 M N 1.261 120.808 119.600 -0.088 0.000 2.227 191 M HA 0.359 4.840 4.480 0.001 0.000 0.349 191 M C -0.651 175.543 176.300 -0.176 0.000 1.443 191 M CA 0.103 55.319 55.300 -0.140 0.000 1.110 191 M CB 0.510 33.008 32.600 -0.170 0.000 1.773 191 M HN 0.347 nan 8.290 nan 0.000 0.463 192 V N 7.256 127.058 119.914 -0.187 0.000 2.389 192 V HA 0.236 4.357 4.120 0.001 0.000 0.264 192 V C 1.237 177.158 176.094 -0.288 0.000 1.049 192 V CA -0.497 61.676 62.300 -0.212 0.000 0.932 192 V CB 0.536 32.236 31.823 -0.204 0.000 1.011 192 V HN 0.744 nan 8.190 nan 0.000 0.475 193 R N 3.171 123.466 120.500 -0.342 0.000 2.200 193 R HA 0.409 4.749 4.340 0.001 0.000 0.208 193 R C 0.518 176.575 176.300 -0.404 0.000 1.033 193 R CA 0.824 56.651 56.100 -0.455 0.000 1.000 193 R CB -0.039 29.883 30.300 -0.631 0.000 0.906 193 R HN 0.776 nan 8.270 nan 0.000 0.462 194 A N -0.626 121.941 122.820 -0.422 0.000 2.583 194 A HA 0.686 5.007 4.320 0.001 0.000 0.292 194 A C -1.769 175.584 177.584 -0.385 0.000 1.045 194 A CA -0.209 51.495 52.037 -0.555 0.000 0.672 194 A CB 0.994 19.293 19.000 -1.169 0.000 1.283 194 A HN 0.086 nan 8.150 nan 0.000 0.419 195 A N 0.951 123.554 122.820 -0.362 0.000 2.375 195 A HA 0.656 4.977 4.320 0.001 0.000 0.291 195 A C -1.295 176.197 177.584 -0.153 0.000 1.160 195 A CA -0.376 51.513 52.037 -0.246 0.000 0.747 195 A CB 0.471 19.217 19.000 -0.424 0.000 1.170 195 A HN 1.069 nan 8.150 nan 0.000 0.458 196 L N 3.809 124.998 121.223 -0.058 0.000 2.331 196 L HA 0.410 4.751 4.340 0.001 0.000 0.278 196 L C -2.154 174.764 176.870 0.081 0.000 1.106 196 L CA -1.569 53.256 54.840 -0.024 0.000 0.824 196 L CB 0.593 42.654 42.059 0.004 0.000 1.142 196 L HN 0.396 nan 8.230 nan 0.000 0.443 197 P HA 0.065 nan 4.420 nan 0.000 0.265 197 P C -0.723 176.629 177.300 0.088 0.000 1.193 197 P CA -0.219 62.949 63.100 0.112 0.000 0.765 197 P CB 0.508 32.245 31.700 0.063 0.000 0.823 198 A N 3.596 126.460 122.820 0.073 0.000 2.565 198 A HA 0.374 4.695 4.320 0.001 0.000 0.237 198 A C 1.591 179.200 177.584 0.043 0.000 1.053 198 A CA 0.916 52.977 52.037 0.041 0.000 0.755 198 A CB -1.326 17.667 19.000 -0.012 0.000 0.980 198 A HN 0.890 nan 8.150 nan 0.000 0.506 199 G N 0.655 109.487 108.800 0.053 0.000 2.175 199 G HA2 0.008 3.969 3.960 0.001 0.000 0.244 199 G HA3 0.008 3.969 3.960 0.001 0.000 0.244 199 G C 1.167 176.123 174.900 0.093 0.000 0.982 199 G CA 1.011 46.147 45.100 0.059 0.000 0.641 199 G HN 2.057 nan 8.290 nan 0.000 0.527 200 A N 0.292 123.182 122.820 0.117 0.000 2.076 200 A HA 0.363 4.684 4.320 0.001 0.000 0.220 200 A C 2.702 180.467 177.584 0.302 0.000 1.160 200 A CA 2.372 54.521 52.037 0.187 0.000 0.653 200 A CB -0.610 18.477 19.000 0.145 0.000 0.801 200 A HN 1.840 nan 8.150 nan 0.000 0.455 201 A N -0.981 121.959 122.820 0.199 0.000 2.067 201 A HA 0.050 4.371 4.320 0.001 0.000 0.219 201 A C 2.128 179.757 177.584 0.075 0.000 1.158 201 A CA 1.610 53.727 52.037 0.133 0.000 0.661 201 A CB -0.383 18.667 19.000 0.083 0.000 0.801 201 A HN 0.397 nan 8.150 nan 0.000 0.452 202 S N -0.484 115.269 115.700 0.088 0.000 2.575 202 S HA 0.296 4.767 4.470 0.001 0.000 0.215 202 S C 0.448 175.091 174.600 0.072 0.000 0.966 202 S CA -0.346 57.889 58.200 0.058 0.000 0.911 202 S CB -0.268 62.960 63.200 0.047 0.000 0.780 202 S HN 0.456 nan 8.310 nan 0.000 0.514 203 L N 3.085 124.386 121.223 0.130 0.000 2.426 203 L HA 0.169 4.510 4.340 0.001 0.000 0.271 203 L C 0.568 177.506 176.870 0.113 0.000 1.169 203 L CA -0.718 54.212 54.840 0.151 0.000 0.836 203 L CB 0.235 42.453 42.059 0.266 0.000 1.112 203 L HN 0.248 nan 8.230 nan 0.000 0.465 204 D N 1.911 122.364 120.400 0.090 0.000 2.363 204 D HA 0.073 4.714 4.640 0.001 0.000 0.240 204 D C 0.968 177.329 176.300 0.102 0.000 1.236 204 D CA 0.119 54.159 54.000 0.066 0.000 0.927 204 D CB 0.840 41.670 40.800 0.049 0.000 1.150 204 D HN 0.538 nan 8.370 nan 0.000 0.458 205 A N 0.863 123.724 122.820 0.069 0.000 1.917 205 A HA -0.044 4.277 4.320 0.001 0.000 0.219 205 A C 2.118 179.783 177.584 0.134 0.000 1.182 205 A CA 2.262 54.354 52.037 0.091 0.000 0.633 205 A CB -1.525 17.503 19.000 0.047 0.000 0.819 205 A HN 0.710 nan 8.150 nan 0.000 0.448 206 G N -0.415 108.443 108.800 0.096 0.000 2.404 206 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 206 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 206 G C 1.135 176.090 174.900 0.092 0.000 1.174 206 G CA 1.114 46.264 45.100 0.083 0.000 0.780 206 G HN 0.455 nan 8.290 nan 0.000 0.537 207 D N 0.095 120.554 120.400 0.098 0.000 2.144 207 D HA -0.102 4.539 4.640 0.001 0.000 0.199 207 D C 1.956 178.321 176.300 0.109 0.000 0.984 207 D CA 0.473 54.526 54.000 0.089 0.000 0.834 207 D CB -0.371 40.481 40.800 0.086 0.000 0.955 207 D HN 0.292 nan 8.370 nan 0.000 0.465 208 F N 1.588 121.559 119.950 0.036 0.000 2.134 208 F HA -0.150 4.378 4.527 0.001 0.000 0.299 208 F C 2.267 178.100 175.800 0.054 0.000 1.097 208 F CA 1.370 59.398 58.000 0.046 0.000 1.264 208 F CB -0.104 38.923 39.000 0.044 0.000 1.001 208 F HN -0.066 nan 8.300 nan 0.000 0.479 209 A N 0.029 122.953 122.820 0.173 0.000 1.902 209 A HA -0.070 4.251 4.320 0.001 0.000 0.217 209 A C 2.362 179.956 177.584 0.017 0.000 1.181 209 A CA 1.735 53.833 52.037 0.101 0.000 0.623 209 A CB -1.452 17.613 19.000 0.109 0.000 0.818 209 A HN 0.449 nan 8.150 nan 0.000 0.443 210 A N -0.931 121.896 122.820 0.011 0.000 1.897 210 A HA -0.054 4.266 4.320 0.001 0.000 0.215 210 A C 2.201 179.760 177.584 -0.041 0.000 1.181 210 A CA 1.818 53.853 52.037 -0.003 0.000 0.620 210 A CB -0.519 18.486 19.000 0.009 0.000 0.821 210 A HN 0.501 nan 8.150 nan 0.000 0.443 211 M N 0.656 120.200 119.600 -0.092 0.000 2.080 211 M HA -0.137 4.344 4.480 0.001 0.000 0.260 211 M C 2.021 178.226 176.300 -0.159 0.000 1.068 211 M CA 2.483 57.697 55.300 -0.144 0.000 1.109 211 M CB -1.067 31.407 32.600 -0.210 0.000 1.342 211 M HN 0.381 nan 8.290 nan 0.000 0.405 212 S N 1.162 116.738 115.700 -0.207 0.000 2.356 212 S HA -0.060 4.411 4.470 0.001 0.000 0.223 212 S C 2.109 176.773 174.600 0.106 0.000 1.032 212 S CA 1.420 59.590 58.200 -0.050 0.000 1.005 212 S CB -0.702 62.463 63.200 -0.058 0.000 0.867 212 S HN 0.691 nan 8.310 nan 0.000 0.449 213 A N 1.443 124.296 122.820 0.055 0.000 1.940 213 A HA 0.093 4.413 4.320 0.001 0.000 0.219 213 A C 2.267 179.892 177.584 0.069 0.000 1.176 213 A CA 1.711 53.792 52.037 0.074 0.000 0.631 213 A CB -0.885 18.140 19.000 0.042 0.000 0.814 213 A HN 0.537 nan 8.150 nan 0.000 0.446 214 A N -0.908 121.925 122.820 0.023 0.000 2.123 214 A HA 0.422 4.743 4.320 0.001 0.000 0.214 214 A C 2.244 179.807 177.584 -0.036 0.000 1.152 214 A CA 1.375 53.410 52.037 -0.003 0.000 0.728 214 A CB -0.512 18.474 19.000 -0.025 0.000 0.814 214 A HN 0.897 nan 8.150 nan 0.000 0.464 215 A N -1.221 121.565 122.820 -0.057 0.000 2.021 215 A HA 0.462 4.783 4.320 0.001 0.000 0.216 215 A C 0.514 177.877 177.584 -0.368 0.000 1.163 215 A CA 0.295 52.185 52.037 -0.245 0.000 0.676 215 A CB -0.158 18.632 19.000 -0.351 0.000 0.818 215 A HN 0.340 nan 8.150 nan 0.000 0.453 216 F N -0.328 119.626 119.950 0.007 0.000 2.483 216 F HA 0.344 4.872 4.527 0.001 0.000 0.329 216 F C 0.280 176.125 175.800 0.075 0.000 1.064 216 F CA -1.180 56.858 58.000 0.064 0.000 0.986 216 F CB 0.920 40.020 39.000 0.167 0.000 1.218 216 F HN 0.009 nan 8.300 nan 0.000 0.484 217 D N 1.966 122.561 120.400 0.325 0.000 2.325 217 D HA 0.070 4.711 4.640 0.001 0.000 0.251 217 D C 1.108 177.574 176.300 0.276 0.000 1.196 217 D CA -0.124 54.016 54.000 0.233 0.000 0.866 217 D CB 0.838 41.749 40.800 0.185 0.000 1.101 217 D HN 0.410 nan 8.370 nan 0.000 0.476 218 R N 3.354 123.956 120.500 0.170 0.000 2.103 218 R HA -0.154 4.187 4.340 0.001 0.000 0.242 218 R C 1.440 177.797 176.300 0.094 0.000 1.142 218 R CA 1.026 57.195 56.100 0.115 0.000 0.960 218 R CB -0.345 29.997 30.300 0.070 0.000 0.858 218 R HN 0.620 nan 8.270 nan 0.000 0.439 219 N N -0.415 118.350 118.700 0.109 0.000 2.166 219 N HA -0.203 4.538 4.740 0.001 0.000 0.186 219 N C 1.573 177.152 175.510 0.115 0.000 1.019 219 N CA 1.130 54.233 53.050 0.088 0.000 0.856 219 N CB -0.381 38.159 38.487 0.088 0.000 0.993 219 N HN 0.323 nan 8.380 nan 0.000 0.426 220 W N 2.282 123.595 121.300 0.022 0.000 2.355 220 W HA -0.120 4.541 4.660 0.001 0.000 0.309 220 W C 2.027 178.549 176.519 0.004 0.000 1.206 220 W CA 0.969 58.328 57.345 0.023 0.000 1.284 220 W CB -0.546 28.944 29.460 0.049 0.000 1.145 220 W HN -0.254 nan 8.180 nan 0.000 0.502 221 V N 1.698 121.540 119.914 -0.118 0.000 2.237 221 V HA -0.319 3.801 4.120 0.001 0.000 0.245 221 V C 2.620 178.511 176.094 -0.339 0.000 1.046 221 V CA 2.598 64.666 62.300 -0.386 0.000 1.007 221 V CB -1.946 29.791 31.823 -0.144 0.000 0.638 221 V HN 0.331 nan 8.190 nan 0.000 0.445 222 A N 0.761 123.480 122.820 -0.169 0.000 1.927 222 A HA -0.238 4.083 4.320 0.001 0.000 0.220 222 A C 2.417 179.903 177.584 -0.164 0.000 1.185 222 A CA 2.352 54.310 52.037 -0.132 0.000 0.639 222 A CB -1.478 17.484 19.000 -0.063 0.000 0.820 222 A HN 0.608 nan 8.150 nan 0.000 0.451 223 G N -0.471 108.218 108.800 -0.184 0.000 2.462 223 G HA2 -0.170 3.791 3.960 0.001 0.000 0.220 223 G HA3 -0.170 3.791 3.960 0.001 0.000 0.220 223 G C 1.403 176.161 174.900 -0.235 0.000 1.121 223 G CA 0.982 45.977 45.100 -0.176 0.000 0.758 223 G HN 0.493 nan 8.290 nan 0.000 0.559 224 L N -0.445 120.555 121.223 -0.372 0.000 2.450 224 L HA 0.089 4.430 4.340 0.001 0.000 0.224 224 L C 0.834 177.582 176.870 -0.204 0.000 1.149 224 L CA 0.065 54.696 54.840 -0.349 0.000 0.816 224 L CB -0.211 41.558 42.059 -0.484 0.000 0.932 224 L HN 0.064 nan 8.230 nan 0.000 0.449 225 V N 0.000 119.814 119.914 -0.167 0.000 2.409 225 V HA 0.000 4.121 4.120 0.001 0.000 0.244 225 V CA 0.000 62.231 62.300 -0.114 0.000 1.235 225 V CB 0.000 31.756 31.823 -0.113 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556