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 1i8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.907 176.000 -0.155 0.000 1.003 1 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 1 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 2 V N 2.822 122.536 119.914 -0.333 0.000 2.470 2 V HA 0.470 4.590 4.120 0.000 0.000 0.276 2 V C -0.039 175.859 176.094 -0.327 0.000 1.040 2 V CA 0.160 62.186 62.300 -0.457 0.000 1.008 2 V CB 0.716 31.799 31.823 -1.233 0.000 0.990 2 V HN 0.744 nan 8.190 nan 0.000 0.477 3 K N 5.832 126.155 120.400 -0.128 0.000 2.427 3 K HA 0.654 4.974 4.320 0.000 0.000 0.252 3 K C -1.392 175.204 176.600 -0.006 0.000 0.931 3 K CA -0.694 55.560 56.287 -0.055 0.000 0.793 3 K CB 2.509 34.986 32.500 -0.039 0.000 1.211 3 K HN 0.462 nan 8.250 nan 0.000 0.426 4 L N 4.235 125.468 121.223 0.018 0.000 2.342 4 L HA 0.386 4.726 4.340 0.000 0.000 0.276 4 L C -1.174 175.703 176.870 0.013 0.000 0.997 4 L CA -1.050 53.800 54.840 0.016 0.000 0.838 4 L CB 1.181 43.256 42.059 0.026 0.000 1.224 4 L HN 0.353 nan 8.230 nan 0.000 0.416 5 L N 4.257 125.471 121.223 -0.016 0.000 2.276 5 L HA 0.416 4.756 4.340 0.000 0.000 0.286 5 L C -0.040 176.825 176.870 -0.009 0.000 1.024 5 L CA 0.076 54.912 54.840 -0.007 0.000 0.826 5 L CB 1.112 43.157 42.059 -0.022 0.000 1.211 5 L HN 0.477 nan 8.230 nan 0.000 0.422 6 E N 2.185 122.399 120.200 0.023 0.000 2.283 6 E HA 0.438 4.788 4.350 0.000 0.000 0.271 6 E C -0.142 176.485 176.600 0.045 0.000 1.031 6 E CA -0.641 55.786 56.400 0.045 0.000 0.868 6 E CB 1.039 30.789 29.700 0.084 0.000 1.094 6 E HN 0.742 nan 8.360 nan 0.000 0.401 7 S N 0.551 116.286 115.700 0.060 0.000 2.589 7 S HA 0.251 4.721 4.470 0.000 0.000 0.265 7 S C 0.712 175.341 174.600 0.048 0.000 1.342 7 S CA -0.666 57.564 58.200 0.050 0.000 1.005 7 S CB 0.774 64.012 63.200 0.065 0.000 0.909 7 S HN 0.620 nan 8.310 nan 0.000 0.555 8 G N 0.992 109.811 108.800 0.032 0.000 2.699 8 G HA2 0.418 4.378 3.960 0.000 0.000 0.246 8 G HA3 0.418 4.378 3.960 0.000 0.000 0.246 8 G C -2.328 172.586 174.900 0.023 0.000 1.219 8 G CA -1.296 43.816 45.100 0.019 0.000 0.866 8 G HN 0.669 nan 8.290 nan 0.000 0.572 9 P HA 0.115 nan 4.420 nan 0.000 0.267 9 P C -0.685 176.624 177.300 0.015 0.000 1.200 9 P CA 0.312 63.416 63.100 0.008 0.000 0.772 9 P CB 0.992 32.679 31.700 -0.021 0.000 0.855 10 E N 1.609 121.828 120.200 0.032 0.000 2.222 10 E HA 0.423 4.773 4.350 0.000 0.000 0.267 10 E C -0.785 175.842 176.600 0.045 0.000 0.884 10 E CA -0.870 55.553 56.400 0.038 0.000 0.764 10 E CB 2.248 31.978 29.700 0.049 0.000 1.169 10 E HN 0.425 nan 8.360 nan 0.000 0.413 11 L N 3.541 124.793 121.223 0.048 0.000 2.316 11 L HA 0.451 4.791 4.340 0.000 0.000 0.280 11 L C -0.944 175.979 176.870 0.088 0.000 1.006 11 L CA -0.863 54.024 54.840 0.078 0.000 0.836 11 L CB 1.090 43.200 42.059 0.085 0.000 1.221 11 L HN 0.323 nan 8.230 nan 0.000 0.418 12 V N 0.777 120.749 119.914 0.097 0.000 2.709 12 V HA 0.516 4.636 4.120 0.000 0.000 0.308 12 V C -0.061 176.082 176.094 0.082 0.000 1.062 12 V CA -0.965 61.381 62.300 0.076 0.000 0.901 12 V CB 1.551 33.406 31.823 0.053 0.000 1.003 12 V HN 0.526 nan 8.190 nan 0.000 0.425 13 K N 4.010 124.448 120.400 0.064 0.000 2.414 13 K HA 0.350 4.670 4.320 0.000 0.000 0.272 13 K C -2.379 174.247 176.600 0.043 0.000 0.993 13 K CA -0.733 55.585 56.287 0.053 0.000 0.964 13 K CB 0.051 32.572 32.500 0.036 0.000 0.925 13 K HN 0.897 nan 8.250 nan 0.000 0.487 14 P HA 0.070 nan 4.420 nan 0.000 0.269 14 P C 0.929 178.241 177.300 0.020 0.000 1.209 14 P CA 0.882 64.001 63.100 0.033 0.000 0.776 14 P CB 0.546 32.262 31.700 0.028 0.000 0.876 15 G N 0.645 109.454 108.800 0.015 0.000 2.284 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.247 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.247 15 G C 0.498 175.400 174.900 0.002 0.000 1.012 15 G CA 0.334 45.437 45.100 0.006 0.000 0.618 15 G HN 0.887 nan 8.290 nan 0.000 0.521 16 A N -0.059 122.765 122.820 0.007 0.000 2.275 16 A HA 0.884 5.205 4.320 0.000 0.000 0.282 16 A C 0.870 178.451 177.584 -0.005 0.000 1.275 16 A CA 1.096 53.135 52.037 0.002 0.000 0.842 16 A CB 0.567 19.573 19.000 0.009 0.000 1.280 16 A HN 2.037 nan 8.150 nan 0.000 0.508 17 S N -2.240 113.452 115.700 -0.013 0.000 2.634 17 S HA 0.737 5.207 4.470 0.000 0.000 0.296 17 S C -0.933 173.649 174.600 -0.029 0.000 1.104 17 S CA -0.432 57.751 58.200 -0.027 0.000 0.920 17 S CB 1.321 64.498 63.200 -0.038 0.000 1.111 17 S HN 1.797 nan 8.310 nan 0.000 0.493 18 V N 0.448 120.332 119.914 -0.050 0.000 2.971 18 V HA 0.761 4.881 4.120 0.000 0.000 0.309 18 V C -1.608 174.441 176.094 -0.077 0.000 1.130 18 V CA -0.692 61.579 62.300 -0.048 0.000 0.964 18 V CB 2.117 33.918 31.823 -0.037 0.000 1.029 18 V HN 1.120 nan 8.190 nan 0.000 0.427 19 K N 6.837 127.211 120.400 -0.044 0.000 2.426 19 K HA 0.719 5.039 4.320 0.000 0.000 0.254 19 K C -0.807 175.812 176.600 0.031 0.000 0.936 19 K CA -0.718 55.549 56.287 -0.033 0.000 0.801 19 K CB 1.676 34.164 32.500 -0.019 0.000 1.139 19 K HN 0.862 nan 8.250 nan 0.000 0.424 20 M N 0.944 120.559 119.600 0.026 0.000 2.664 20 M HA 0.547 5.027 4.480 0.000 0.000 0.314 20 M C -0.677 175.733 176.300 0.185 0.000 1.200 20 M CA -0.650 54.711 55.300 0.101 0.000 0.916 20 M CB 1.940 34.595 32.600 0.092 0.000 1.717 20 M HN 0.520 nan 8.290 nan 0.000 0.470 21 S N 0.542 116.329 115.700 0.145 0.000 2.689 21 S HA 0.786 5.256 4.470 0.000 0.000 0.306 21 S C -0.913 173.719 174.600 0.053 0.000 1.104 21 S CA -0.754 57.415 58.200 -0.052 0.000 0.973 21 S CB 1.883 64.946 63.200 -0.228 0.000 1.121 21 S HN 1.034 nan 8.310 nan 0.000 0.523 22 c N 1.948 120.497 118.600 -0.084 0.000 2.919 22 c HA 0.661 5.231 4.570 0.000 0.000 0.337 22 c C -0.831 173.158 174.090 -0.168 0.000 1.039 22 c CA -0.560 55.720 56.329 -0.082 0.000 1.373 22 c CB -0.324 42.099 42.510 -0.145 0.000 1.843 22 c HN 1.056 nan 8.230 nan 0.000 0.493 23 K N 4.231 124.534 120.400 -0.161 0.000 2.285 23 K HA 0.720 5.040 4.320 0.000 0.000 0.286 23 K C 0.060 176.559 176.600 -0.168 0.000 1.072 23 K CA 0.209 56.372 56.287 -0.206 0.000 0.913 23 K CB 0.977 33.383 32.500 -0.157 0.000 1.067 23 K HN 0.845 nan 8.250 nan 0.000 0.479 24 A N 3.361 126.033 122.820 -0.247 0.000 2.303 24 A HA 0.703 5.023 4.320 0.000 0.000 0.317 24 A C -0.807 176.651 177.584 -0.210 0.000 1.149 24 A CA -0.242 51.711 52.037 -0.139 0.000 0.822 24 A CB 0.645 19.618 19.000 -0.046 0.000 1.131 24 A HN 0.938 nan 8.150 nan 0.000 0.493 25 S N -0.288 115.340 115.700 -0.120 0.000 2.552 25 S HA 0.680 5.150 4.470 0.000 0.000 0.272 25 S C 0.213 174.782 174.600 -0.052 0.000 1.150 25 S CA 0.245 58.361 58.200 -0.139 0.000 0.849 25 S CB 1.030 64.168 63.200 -0.104 0.000 1.113 25 S HN 2.643 nan 8.310 nan 0.000 0.458 26 G N 0.210 108.974 108.800 -0.060 0.000 2.179 26 G HA2 -0.019 3.941 3.960 0.000 0.000 0.220 26 G HA3 -0.019 3.941 3.960 0.000 0.000 0.220 26 G C -0.303 174.655 174.900 0.096 0.000 0.990 26 G CA 0.791 45.889 45.100 -0.003 0.000 0.646 26 G HN 2.239 nan 8.290 nan 0.000 0.517 27 Y N -2.128 118.125 120.300 -0.078 0.000 2.713 27 Y HA 0.681 5.231 4.550 0.000 0.000 0.335 27 Y C -0.160 175.780 175.900 0.067 0.000 1.222 27 Y CA -0.908 57.177 58.100 -0.026 0.000 1.061 27 Y CB 0.242 38.631 38.460 -0.117 0.000 1.314 27 Y HN 0.165 nan 8.280 nan 0.000 0.453 28 T N 3.840 118.457 114.554 0.106 0.000 2.775 28 T HA 0.068 4.418 4.350 0.000 0.000 0.287 28 T C 0.681 175.394 174.700 0.020 0.000 0.909 28 T CA -0.043 62.079 62.100 0.037 0.000 1.081 28 T CB -0.361 68.578 68.868 0.118 0.000 0.891 28 T HN 0.615 nan 8.240 nan 0.000 0.544 29 F N 4.190 123.909 119.950 -0.384 0.000 2.082 29 F HA -0.275 4.252 4.527 0.000 0.000 0.298 29 F C 2.545 178.366 175.800 0.035 0.000 1.091 29 F CA 2.435 60.260 58.000 -0.290 0.000 1.230 29 F CB -0.893 37.968 39.000 -0.231 0.000 0.983 29 F HN 0.599 nan 8.300 nan 0.000 0.485 30 T N -3.541 110.933 114.554 -0.133 0.000 3.113 30 T HA -0.059 4.291 4.350 0.000 0.000 0.263 30 T C 1.945 176.578 174.700 -0.112 0.000 1.143 30 T CA 0.941 62.912 62.100 -0.215 0.000 1.090 30 T CB -0.531 68.287 68.868 -0.083 0.000 0.922 30 T HN 0.271 nan 8.240 nan 0.000 0.521 31 S N -0.056 115.647 115.700 0.005 0.000 2.593 31 S HA 0.300 4.770 4.470 0.000 0.000 0.217 31 S C -0.796 173.635 174.600 -0.282 0.000 0.966 31 S CA -0.713 57.435 58.200 -0.085 0.000 0.914 31 S CB -0.310 62.876 63.200 -0.023 0.000 0.776 31 S HN 0.639 nan 8.310 nan 0.000 0.523 32 Y N -0.068 120.232 120.300 0.001 0.000 2.479 32 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 32 Y C -0.157 175.679 175.900 -0.106 0.000 1.055 32 Y CA -1.375 56.709 58.100 -0.026 0.000 1.023 32 Y CB 1.484 39.961 38.460 0.027 0.000 1.287 32 Y HN -0.037 nan 8.280 nan 0.000 0.447 33 V N 1.734 121.631 119.914 -0.028 0.000 3.003 33 V HA 0.499 4.619 4.120 0.000 0.000 0.305 33 V C -0.290 175.736 176.094 -0.113 0.000 1.078 33 V CA -0.508 61.689 62.300 -0.172 0.000 1.083 33 V CB 1.344 32.869 31.823 -0.497 0.000 1.039 33 V HN 0.804 nan 8.190 nan 0.000 0.481 34 M N 4.801 124.344 119.600 -0.095 0.000 2.167 34 M HA 0.521 5.001 4.480 0.000 0.000 0.333 34 M C -0.524 175.732 176.300 -0.073 0.000 1.030 34 M CA -0.089 55.184 55.300 -0.044 0.000 0.963 34 M CB 0.622 33.255 32.600 0.056 0.000 1.589 34 M HN 0.903 nan 8.290 nan 0.000 0.431 35 H N 2.650 121.688 119.070 -0.053 0.000 2.508 35 H HA 0.414 4.970 4.556 0.000 0.000 0.344 35 H C -1.356 173.852 175.328 -0.201 0.000 1.192 35 H CA -0.011 56.082 56.048 0.075 0.000 1.290 35 H CB 0.996 30.838 29.762 0.133 0.000 1.571 35 H HN 0.694 nan 8.280 nan 0.000 0.555 36 W N 0.318 121.656 121.300 0.063 0.000 2.936 36 W HA 0.479 5.139 4.660 0.000 0.000 0.338 36 W C -1.023 175.483 176.519 -0.022 0.000 1.121 36 W CA -0.456 56.893 57.345 0.006 0.000 1.209 36 W CB 1.576 31.001 29.460 -0.059 0.000 1.420 36 W HN 0.156 nan 8.180 nan 0.000 0.516 37 V N 2.243 122.364 119.914 0.345 0.000 2.841 37 V HA 0.482 4.602 4.120 0.000 0.000 0.310 37 V C -0.613 175.706 176.094 0.375 0.000 1.090 37 V CA -1.546 60.950 62.300 0.326 0.000 0.930 37 V CB 1.904 33.965 31.823 0.397 0.000 1.014 37 V HN 0.446 nan 8.190 nan 0.000 0.425 38 K N 3.003 123.545 120.400 0.236 0.000 2.207 38 K HA 0.738 5.058 4.320 0.000 0.000 0.255 38 K C -1.006 175.653 176.600 0.097 0.000 0.941 38 K CA -0.600 55.717 56.287 0.050 0.000 0.825 38 K CB 1.935 34.499 32.500 0.107 0.000 1.119 38 K HN 0.780 nan 8.250 nan 0.000 0.430 39 Q N 3.751 123.526 119.800 -0.042 0.000 2.406 39 Q HA 0.205 4.545 4.340 0.000 0.000 0.244 39 Q C -1.510 174.467 176.000 -0.038 0.000 0.884 39 Q CA -0.661 55.172 55.803 0.050 0.000 0.813 39 Q CB 1.314 30.165 28.738 0.188 0.000 1.368 39 Q HN 0.523 nan 8.270 nan 0.000 0.439 40 K N 4.158 124.559 120.400 0.003 0.000 2.295 40 K HA 0.273 4.593 4.320 0.000 0.000 0.270 40 K C -2.231 174.381 176.600 0.020 0.000 1.011 40 K CA -1.503 54.786 56.287 0.004 0.000 0.953 40 K CB 0.446 32.970 32.500 0.041 0.000 0.956 40 K HN 0.457 nan 8.250 nan 0.000 0.477 41 P HA -0.122 nan 4.420 nan 0.000 0.262 41 P C 0.549 177.872 177.300 0.039 0.000 1.182 41 P CA 0.759 63.875 63.100 0.027 0.000 0.761 41 P CB 0.544 32.262 31.700 0.030 0.000 0.795 42 G N 2.066 110.888 108.800 0.037 0.000 2.184 42 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 42 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 42 G C 0.157 175.081 174.900 0.042 0.000 0.975 42 G CA 0.238 45.361 45.100 0.039 0.000 0.642 42 G HN 0.639 nan 8.290 nan 0.000 0.536 43 Q N -0.685 119.143 119.800 0.047 0.000 2.852 43 Q HA 0.627 4.967 4.340 0.000 0.000 0.262 43 Q C 0.932 176.971 176.000 0.064 0.000 1.051 43 Q CA -0.632 55.204 55.803 0.054 0.000 0.894 43 Q CB 0.978 29.752 28.738 0.060 0.000 1.381 43 Q HN 0.371 nan 8.270 nan 0.000 0.501 44 G N -0.074 108.772 108.800 0.076 0.000 2.588 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.281 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.281 44 G C -0.653 174.323 174.900 0.127 0.000 1.236 44 G CA -0.676 44.478 45.100 0.090 0.000 0.969 44 G HN 0.319 nan 8.290 nan 0.000 0.504 45 L N -0.167 121.144 121.223 0.146 0.000 2.350 45 L HA 0.448 4.788 4.340 0.000 0.000 0.275 45 L C 0.258 177.272 176.870 0.239 0.000 1.099 45 L CA -0.239 54.728 54.840 0.213 0.000 0.808 45 L CB 1.407 43.601 42.059 0.226 0.000 1.149 45 L HN 0.593 nan 8.230 nan 0.000 0.442 46 E N 2.476 122.843 120.200 0.280 0.000 2.265 46 E HA 0.125 4.475 4.350 0.000 0.000 0.262 46 E C -1.562 175.239 176.600 0.336 0.000 0.889 46 E CA -0.789 55.803 56.400 0.321 0.000 0.789 46 E CB 1.194 31.102 29.700 0.346 0.000 1.221 46 E HN 0.483 nan 8.360 nan 0.000 0.414 47 W N 7.511 128.927 121.300 0.193 0.000 2.368 47 W HA 0.190 4.850 4.660 0.000 0.000 0.316 47 W C -0.064 176.529 176.519 0.123 0.000 1.375 47 W CA -0.067 57.372 57.345 0.157 0.000 1.261 47 W CB 0.434 29.985 29.460 0.153 0.000 1.298 47 W HN 0.670 nan 8.180 nan 0.000 0.539 48 I N 5.271 125.441 120.570 -0.666 0.000 2.585 48 I HA 0.272 4.442 4.170 0.000 0.000 0.254 48 I C 1.496 176.971 176.117 -1.070 0.000 1.129 48 I CA 0.987 61.723 61.300 -0.941 0.000 1.455 48 I CB -0.606 36.888 38.000 -0.843 0.000 1.111 48 I HN 0.638 nan 8.210 nan 0.000 0.433 49 G N -0.015 107.888 108.800 -1.496 0.000 2.350 49 G HA2 0.202 4.162 3.960 0.000 0.000 0.282 49 G HA3 0.202 4.162 3.960 0.000 0.000 0.282 49 G C -1.830 172.865 174.900 -0.342 0.000 1.314 49 G CA -0.279 44.086 45.100 -1.225 0.000 0.915 49 G HN 0.141 nan 8.290 nan 0.000 0.499 50 Y N -1.836 118.317 120.300 -0.245 0.000 2.744 50 Y HA 0.895 5.445 4.550 0.000 0.000 0.330 50 Y C -0.376 175.411 175.900 -0.187 0.000 1.263 50 Y CA -0.844 57.160 58.100 -0.161 0.000 1.065 50 Y CB 0.914 39.126 38.460 -0.413 0.000 1.306 50 Y HN 1.157 nan 8.280 nan 0.000 0.459 51 I N -0.794 119.964 120.570 0.313 0.000 3.848 51 I HA 0.601 4.771 4.170 0.000 0.000 0.280 51 I C -2.490 173.718 176.117 0.151 0.000 1.127 51 I CA -2.224 59.193 61.300 0.195 0.000 1.295 51 I CB 2.545 40.623 38.000 0.131 0.000 1.270 51 I HN 0.530 nan 8.210 nan 0.000 0.418 52 P HA 0.234 nan 4.420 nan 0.000 0.373 52 P C 0.814 178.025 177.300 -0.147 0.000 1.219 52 P CA 0.505 63.448 63.100 -0.261 0.000 1.291 52 P CB 0.527 31.690 31.700 -0.896 0.000 1.527 53 Y N 1.951 122.176 120.300 -0.125 0.000 2.114 53 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 53 Y C 1.707 177.592 175.900 -0.025 0.000 1.143 53 Y CA 2.315 60.374 58.100 -0.069 0.000 1.135 53 Y CB -1.831 36.588 38.460 -0.067 0.000 0.980 53 Y HN 0.140 nan 8.280 nan 0.000 0.499 54 N N -2.350 116.342 118.700 -0.013 0.000 2.171 54 N HA 0.099 4.839 4.740 0.000 0.000 0.212 54 N C -0.318 175.205 175.510 0.021 0.000 1.184 54 N CA 0.478 53.532 53.050 0.007 0.000 0.888 54 N CB 0.281 38.774 38.487 0.010 0.000 1.038 54 N HN 0.484 nan 8.380 nan 0.000 0.517 55 D N -1.005 119.408 120.400 0.022 0.000 3.041 55 D HA -0.112 4.528 4.640 0.000 0.000 0.220 55 D C 0.137 176.462 176.300 0.041 0.000 1.157 55 D CA 1.274 55.298 54.000 0.040 0.000 0.876 55 D CB -1.477 39.351 40.800 0.047 0.000 1.107 55 D HN 0.548 nan 8.370 nan 0.000 0.422 56 G N 0.505 109.330 108.800 0.042 0.000 2.432 56 G HA2 0.467 4.427 3.960 0.000 0.000 0.257 56 G HA3 0.467 4.427 3.960 0.000 0.000 0.257 56 G C 0.483 175.392 174.900 0.016 0.000 1.238 56 G CA 0.544 45.669 45.100 0.041 0.000 0.838 56 G HN 0.188 nan 8.290 nan 0.000 0.547 57 T N -2.566 111.956 114.554 -0.053 0.000 2.893 57 T HA 0.869 5.219 4.350 0.000 0.000 0.291 57 T C -0.377 174.095 174.700 -0.379 0.000 1.028 57 T CA -0.587 61.358 62.100 -0.259 0.000 0.995 57 T CB 1.902 70.605 68.868 -0.276 0.000 1.051 57 T HN 0.919 nan 8.240 nan 0.000 0.470 58 K N 1.099 121.037 120.400 -0.770 0.000 2.422 58 K HA 0.742 5.062 4.320 0.000 0.000 0.251 58 K C -1.876 174.323 176.600 -0.669 0.000 0.933 58 K CA -0.977 54.964 56.287 -0.576 0.000 0.798 58 K CB 1.522 33.567 32.500 -0.759 0.000 1.238 58 K HN 0.765 nan 8.250 nan 0.000 0.428 59 Y N 0.464 120.683 120.300 -0.135 0.000 2.553 59 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 59 Y C 0.393 176.264 175.900 -0.048 0.000 1.019 59 Y CA -1.244 56.747 58.100 -0.182 0.000 1.032 59 Y CB 2.368 40.772 38.460 -0.094 0.000 1.284 59 Y HN 0.782 nan 8.280 nan 0.000 0.466 60 N N 1.110 119.839 118.700 0.048 0.000 2.497 60 N HA -0.053 4.687 4.740 0.000 0.000 0.268 60 N C 1.100 176.775 175.510 0.275 0.000 1.171 60 N CA 0.628 53.843 53.050 0.276 0.000 0.948 60 N CB 1.560 40.272 38.487 0.374 0.000 1.069 60 N HN 0.812 nan 8.380 nan 0.000 0.460 61 E N 4.126 124.460 120.200 0.223 0.000 2.086 61 E HA -0.237 4.113 4.350 0.000 0.000 0.200 61 E C 1.339 177.974 176.600 0.058 0.000 1.012 61 E CA 1.984 58.459 56.400 0.126 0.000 0.812 61 E CB -0.184 29.576 29.700 0.101 0.000 0.743 61 E HN 0.764 nan 8.360 nan 0.000 0.453 62 K N -1.273 119.147 120.400 0.034 0.000 2.160 62 K HA -0.138 4.182 4.320 0.000 0.000 0.206 62 K C 1.874 178.293 176.600 -0.302 0.000 1.047 62 K CA 1.850 58.044 56.287 -0.156 0.000 0.930 62 K CB -0.344 31.999 32.500 -0.262 0.000 0.720 62 K HN 0.394 nan 8.250 nan 0.000 0.450 63 F N 1.340 121.285 119.950 -0.007 0.000 2.776 63 F HA 0.077 4.604 4.527 0.000 0.000 0.300 63 F C 0.357 176.061 175.800 -0.160 0.000 1.116 63 F CA -0.016 57.954 58.000 -0.050 0.000 1.375 63 F CB 0.103 39.093 39.000 -0.016 0.000 1.109 63 F HN -0.290 nan 8.300 nan 0.000 0.585 64 K N 0.721 121.085 120.400 -0.059 0.000 2.447 64 K HA 0.278 4.598 4.320 0.000 0.000 0.281 64 K C 1.186 177.680 176.600 -0.176 0.000 1.031 64 K CA 0.877 57.022 56.287 -0.236 0.000 1.019 64 K CB 0.144 32.553 32.500 -0.152 0.000 0.918 64 K HN 0.358 nan 8.250 nan 0.000 0.476 65 G N 2.399 111.070 108.800 -0.215 0.000 2.213 65 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 65 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 65 G C 0.916 175.753 174.900 -0.105 0.000 0.991 65 G CA 0.679 45.696 45.100 -0.139 0.000 0.629 65 G HN 0.583 nan 8.290 nan 0.000 0.517 66 K N 0.577 120.925 120.400 -0.086 0.000 2.312 66 K HA 0.740 5.060 4.320 0.000 0.000 0.206 66 K C 1.222 177.804 176.600 -0.029 0.000 1.121 66 K CA 1.499 57.770 56.287 -0.026 0.000 0.923 66 K CB 0.008 32.528 32.500 0.034 0.000 1.162 66 K HN 1.022 nan 8.250 nan 0.000 0.478 67 A N 0.325 123.139 122.820 -0.011 0.000 2.312 67 A HA 0.643 4.963 4.320 0.000 0.000 0.326 67 A C -1.013 176.506 177.584 -0.108 0.000 1.172 67 A CA -0.403 51.593 52.037 -0.068 0.000 0.821 67 A CB 1.057 20.032 19.000 -0.040 0.000 1.166 67 A HN 0.231 nan 8.150 nan 0.000 0.493 68 T N 3.166 117.662 114.554 -0.095 0.000 2.930 68 T HA 0.444 4.794 4.350 0.000 0.000 0.313 68 T C -0.506 174.174 174.700 -0.033 0.000 1.019 68 T CA -0.156 61.930 62.100 -0.023 0.000 1.004 68 T CB 0.255 69.085 68.868 -0.064 0.000 0.987 68 T HN 0.478 nan 8.240 nan 0.000 0.456 69 L N 4.004 125.267 121.223 0.067 0.000 2.312 69 L HA 0.714 5.054 4.340 0.000 0.000 0.281 69 L C 0.930 177.838 176.870 0.063 0.000 1.070 69 L CA -0.541 54.273 54.840 -0.043 0.000 0.805 69 L CB 0.945 42.946 42.059 -0.096 0.000 1.174 69 L HN 0.729 nan 8.230 nan 0.000 0.434 70 T N -0.917 113.712 114.554 0.125 0.000 2.778 70 T HA 0.802 5.152 4.350 0.000 0.000 0.293 70 T C -0.584 174.310 174.700 0.324 0.000 1.144 70 T CA -0.745 61.460 62.100 0.175 0.000 1.010 70 T CB 2.046 70.975 68.868 0.103 0.000 1.325 70 T HN 0.641 nan 8.240 nan 0.000 0.515 71 S N -0.091 115.797 115.700 0.315 0.000 2.542 71 S HA 0.522 4.992 4.470 0.000 0.000 0.276 71 S C -2.163 172.648 174.600 0.352 0.000 1.148 71 S CA -0.911 57.546 58.200 0.428 0.000 0.886 71 S CB 1.811 65.274 63.200 0.439 0.000 1.109 71 S HN 0.984 nan 8.310 nan 0.000 0.458 72 D N 1.530 122.162 120.400 0.388 0.000 2.441 72 D HA 0.519 5.159 4.640 0.000 0.000 0.231 72 D C 1.023 177.476 176.300 0.256 0.000 1.073 72 D CA -0.319 53.837 54.000 0.260 0.000 0.850 72 D CB 1.557 42.503 40.800 0.243 0.000 1.062 72 D HN 0.730 nan 8.370 nan 0.000 0.524 73 K N 2.078 122.641 120.400 0.271 0.000 2.097 73 K HA -0.153 4.167 4.320 0.000 0.000 0.206 73 K C 1.959 178.650 176.600 0.152 0.000 1.049 73 K CA 1.947 58.421 56.287 0.311 0.000 0.933 73 K CB -1.057 31.570 32.500 0.211 0.000 0.717 73 K HN 0.609 nan 8.250 nan 0.000 0.442 74 S N 1.135 116.887 115.700 0.087 0.000 2.368 74 S HA -0.162 4.308 4.470 0.000 0.000 0.225 74 S C 2.175 176.765 174.600 -0.016 0.000 1.030 74 S CA 1.792 60.013 58.200 0.035 0.000 0.999 74 S CB -0.530 62.689 63.200 0.031 0.000 0.844 74 S HN 0.876 nan 8.310 nan 0.000 0.459 75 S N 0.112 115.790 115.700 -0.035 0.000 2.577 75 S HA 0.338 4.808 4.470 0.000 0.000 0.219 75 S C 0.543 174.983 174.600 -0.267 0.000 0.962 75 S CA 0.175 58.315 58.200 -0.099 0.000 0.921 75 S CB -0.514 62.663 63.200 -0.038 0.000 0.789 75 S HN 0.451 nan 8.310 nan 0.000 0.497 76 S N 1.103 116.558 115.700 -0.409 0.000 3.549 76 S HA -0.132 4.339 4.470 0.000 0.000 0.366 76 S C -0.042 173.783 174.600 -1.292 0.000 1.012 76 S CA 1.051 58.579 58.200 -1.121 0.000 1.141 76 S CB -2.126 60.656 63.200 -0.698 0.000 0.910 76 S HN 0.789 nan 8.310 nan 0.000 0.471 77 T N 1.508 115.596 114.554 -0.776 0.000 2.812 77 T HA 0.693 5.043 4.350 0.000 0.000 0.282 77 T C 0.130 174.695 174.700 -0.224 0.000 0.990 77 T CA 0.052 61.856 62.100 -0.493 0.000 0.960 77 T CB 1.798 70.444 68.868 -0.370 0.000 0.948 77 T HN 0.517 nan 8.240 nan 0.000 0.438 78 A N 3.238 126.003 122.820 -0.092 0.000 2.306 78 A HA 0.863 5.183 4.320 0.000 0.000 0.330 78 A C -1.373 176.262 177.584 0.086 0.000 1.146 78 A CA -0.595 51.601 52.037 0.264 0.000 0.827 78 A CB 0.604 19.888 19.000 0.474 0.000 1.178 78 A HN 0.831 nan 8.150 nan 0.000 0.490 79 Y N -0.345 120.167 120.300 0.353 0.000 2.576 79 Y HA 0.676 5.226 4.550 0.000 0.000 0.346 79 Y C -0.101 175.655 175.900 -0.240 0.000 1.018 79 Y CA -0.687 57.493 58.100 0.135 0.000 1.050 79 Y CB 2.475 40.957 38.460 0.036 0.000 1.280 79 Y HN 0.728 nan 8.280 nan 0.000 0.474 80 M N 2.473 121.829 119.600 -0.407 0.000 2.267 80 M HA 0.406 4.886 4.480 0.000 0.000 0.289 80 M C -1.669 174.392 176.300 -0.398 0.000 1.043 80 M CA -0.264 54.595 55.300 -0.735 0.000 0.928 80 M CB 1.939 33.559 32.600 -1.633 0.000 1.613 80 M HN 0.851 nan 8.290 nan 0.000 0.450 81 E N 4.620 124.655 120.200 -0.276 0.000 2.249 81 E HA 0.856 5.206 4.350 0.000 0.000 0.263 81 E C -1.899 174.581 176.600 -0.200 0.000 0.950 81 E CA -0.700 55.584 56.400 -0.192 0.000 0.827 81 E CB 1.808 31.433 29.700 -0.124 0.000 1.220 81 E HN 0.815 nan 8.360 nan 0.000 0.411 82 L N 1.372 122.601 121.223 0.009 0.000 2.703 82 L HA 0.306 4.646 4.340 0.000 0.000 0.257 82 L C -0.721 176.170 176.870 0.036 0.000 0.923 82 L CA -0.637 54.220 54.840 0.029 0.000 0.936 82 L CB 2.184 44.265 42.059 0.036 0.000 1.482 82 L HN 0.794 nan 8.230 nan 0.000 0.432 83 T N -3.196 111.387 114.554 0.048 0.000 2.888 83 T HA 0.355 4.705 4.350 0.000 0.000 0.288 83 T C 0.913 175.655 174.700 0.069 0.000 1.063 83 T CA 0.009 62.136 62.100 0.046 0.000 1.010 83 T CB 1.701 70.588 68.868 0.033 0.000 1.214 83 T HN 0.614 nan 8.240 nan 0.000 0.533 84 S N -0.768 114.970 115.700 0.065 0.000 2.500 84 S HA -0.067 4.403 4.470 0.000 0.000 0.239 84 S C 1.523 176.176 174.600 0.088 0.000 0.989 84 S CA 0.834 59.084 58.200 0.082 0.000 0.951 84 S CB -0.658 62.583 63.200 0.069 0.000 0.759 84 S HN 0.657 nan 8.310 nan 0.000 0.523 85 E N 1.256 121.503 120.200 0.077 0.000 2.358 85 E HA -0.016 4.334 4.350 0.000 0.000 0.195 85 E C 1.003 177.678 176.600 0.124 0.000 1.010 85 E CA 0.802 57.251 56.400 0.081 0.000 0.856 85 E CB -0.409 29.323 29.700 0.053 0.000 0.795 85 E HN 0.735 nan 8.360 nan 0.000 0.504 86 D N 0.138 120.628 120.400 0.149 0.000 2.348 86 D HA 0.075 4.715 4.640 0.000 0.000 0.211 86 D C 0.308 176.775 176.300 0.279 0.000 0.998 86 D CA 0.203 54.348 54.000 0.242 0.000 0.873 86 D CB 0.121 41.037 40.800 0.194 0.000 0.925 86 D HN 0.092 nan 8.370 nan 0.000 0.524 87 S N 0.765 116.575 115.700 0.183 0.000 2.509 87 S HA 0.428 4.898 4.470 0.000 0.000 0.287 87 S C 0.289 174.945 174.600 0.093 0.000 1.248 87 S CA -0.182 58.113 58.200 0.158 0.000 1.089 87 S CB 0.669 63.950 63.200 0.135 0.000 0.900 87 S HN 0.351 nan 8.310 nan 0.000 0.496 88 A N 3.413 126.256 122.820 0.038 0.000 2.456 88 A HA 0.596 4.917 4.320 0.000 0.000 0.294 88 A C -1.229 176.186 177.584 -0.282 0.000 1.057 88 A CA -0.722 51.211 52.037 -0.174 0.000 0.623 88 A CB 0.537 19.319 19.000 -0.363 0.000 1.338 88 A HN 0.493 nan 8.150 nan 0.000 0.464 89 V N 0.647 120.353 119.914 -0.346 0.000 2.509 89 V HA 0.508 4.628 4.120 0.000 0.000 0.284 89 V C -1.160 174.591 176.094 -0.572 0.000 1.047 89 V CA 0.051 62.138 62.300 -0.354 0.000 0.952 89 V CB 0.887 32.494 31.823 -0.359 0.000 0.988 89 V HN 0.656 nan 8.190 nan 0.000 0.469 90 Y N 3.798 124.016 120.300 -0.137 0.000 2.350 90 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 90 Y C -0.470 175.440 175.900 0.018 0.000 0.961 90 Y CA -0.667 57.451 58.100 0.030 0.000 1.100 90 Y CB 1.502 40.050 38.460 0.148 0.000 1.179 90 Y HN 0.522 nan 8.280 nan 0.000 0.454 91 Y N 1.637 122.160 120.300 0.371 0.000 2.446 91 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 91 Y C 0.161 176.050 175.900 -0.018 0.000 1.055 91 Y CA -1.380 56.863 58.100 0.239 0.000 1.101 91 Y CB 1.322 40.010 38.460 0.380 0.000 1.221 91 Y HN 0.683 nan 8.280 nan 0.000 0.460 92 c N 0.957 119.439 118.600 -0.198 0.000 2.376 92 c HA 0.984 5.554 4.570 0.000 0.000 0.335 92 c C -0.595 173.245 174.090 -0.417 0.000 1.229 92 c CA -1.097 54.728 56.329 -0.840 0.000 1.867 92 c CB 0.162 41.905 42.510 -1.278 0.000 2.319 92 c HN 0.584 nan 8.230 nan 0.000 0.515 93 V N 2.682 122.312 119.914 -0.473 0.000 2.733 93 V HA 0.540 4.660 4.120 0.000 0.000 0.306 93 V C -0.126 175.799 176.094 -0.283 0.000 1.084 93 V CA -0.595 61.392 62.300 -0.523 0.000 0.905 93 V CB 1.474 32.637 31.823 -1.101 0.000 1.010 93 V HN 1.032 nan 8.190 nan 0.000 0.424 94 R N 2.052 122.422 120.500 -0.217 0.000 2.438 94 R HA 0.493 4.833 4.340 0.000 0.000 0.287 94 R C 0.572 176.835 176.300 -0.061 0.000 1.077 94 R CA 0.032 56.063 56.100 -0.114 0.000 1.034 94 R CB 1.170 31.320 30.300 -0.250 0.000 0.993 94 R HN 1.032 nan 8.270 nan 0.000 0.459 95 G N 2.407 111.279 108.800 0.120 0.000 2.519 95 G HA2 0.352 4.312 3.960 0.000 0.000 0.306 95 G HA3 0.352 4.312 3.960 0.000 0.000 0.306 95 G C 0.002 174.978 174.900 0.127 0.000 0.965 95 G CA -0.305 44.864 45.100 0.116 0.000 1.291 95 G HN 0.748 nan 8.290 nan 0.000 0.450 96 G N 0.291 109.120 108.800 0.049 0.000 2.828 96 G HA2 0.481 4.441 3.960 0.000 0.000 0.244 96 G HA3 0.481 4.441 3.960 0.000 0.000 0.244 96 G C -0.190 174.822 174.900 0.186 0.000 1.365 96 G CA -1.193 43.962 45.100 0.093 0.000 1.041 96 G HN 0.594 nan 8.290 nan 0.000 0.560 97 Y N -0.216 120.120 120.300 0.060 0.000 3.125 97 Y HA -0.201 4.349 4.550 0.000 0.000 0.200 97 Y C 1.202 177.119 175.900 0.029 0.000 1.373 97 Y CA 0.298 58.415 58.100 0.028 0.000 1.180 97 Y CB -1.319 37.128 38.460 -0.022 0.000 1.381 97 Y HN 0.388 nan 8.280 nan 0.000 0.501 98 R N 1.771 122.359 120.500 0.145 0.000 2.638 98 R HA 0.064 4.404 4.340 0.000 0.000 0.268 98 R C -2.039 174.299 176.300 0.062 0.000 1.006 98 R CA -0.575 55.562 56.100 0.061 0.000 1.088 98 R CB 0.093 30.386 30.300 -0.013 0.000 0.950 98 R HN 0.154 nan 8.270 nan 0.000 0.419 99 P HA 0.160 nan 4.420 nan 0.000 0.207 99 P C -0.931 176.373 177.300 0.007 0.000 1.873 99 P CA -0.144 62.959 63.100 0.005 0.000 1.100 99 P CB 0.532 32.228 31.700 -0.007 0.000 1.831 100 M N 2.404 121.891 119.600 -0.188 0.000 2.077 100 M HA 0.149 4.629 4.480 0.000 0.000 0.348 100 M C 0.807 177.032 176.300 -0.125 0.000 1.252 100 M CA -0.135 54.998 55.300 -0.278 0.000 1.096 100 M CB 1.211 33.509 32.600 -0.503 0.000 1.568 100 M HN 0.067 nan 8.290 nan 0.000 0.456 101 D N 1.609 121.926 120.400 -0.138 0.000 2.725 101 D HA -0.028 4.612 4.640 0.000 0.000 0.269 101 D C -0.311 175.838 176.300 -0.251 0.000 1.018 101 D CA 0.859 54.771 54.000 -0.148 0.000 0.956 101 D CB -0.039 40.612 40.800 -0.249 0.000 1.141 101 D HN 0.377 nan 8.370 nan 0.000 0.478 102 Y N -0.040 120.203 120.300 -0.094 0.000 2.353 102 Y HA 0.404 4.955 4.550 0.000 0.000 0.340 102 Y C -0.555 175.329 175.900 -0.027 0.000 0.972 102 Y CA -1.051 57.028 58.100 -0.035 0.000 1.157 102 Y CB 0.718 39.080 38.460 -0.163 0.000 1.157 102 Y HN -0.102 nan 8.280 nan 0.000 0.495 103 W N 1.974 123.280 121.300 0.010 0.000 2.496 103 W HA 0.632 5.292 4.660 0.000 0.000 0.327 103 W C 0.611 177.151 176.519 0.035 0.000 1.086 103 W CA -1.040 56.290 57.345 -0.026 0.000 1.222 103 W CB 1.156 30.535 29.460 -0.135 0.000 1.304 103 W HN 0.674 nan 8.180 nan 0.000 0.547 104 G N 1.636 110.599 108.800 0.271 0.000 2.653 104 G HA2 0.133 4.093 3.960 0.000 0.000 0.265 104 G HA3 0.133 4.093 3.960 0.000 0.000 0.265 104 G C 0.753 175.850 174.900 0.327 0.000 1.237 104 G CA -0.389 44.837 45.100 0.210 0.000 0.946 104 G HN 0.558 nan 8.290 nan 0.000 0.522 105 Q N -0.306 119.630 119.800 0.227 0.000 2.378 105 Q HA 0.226 4.566 4.340 0.000 0.000 0.205 105 Q C 0.871 177.007 176.000 0.227 0.000 0.954 105 Q CA 1.021 56.958 55.803 0.223 0.000 0.901 105 Q CB -0.274 28.533 28.738 0.115 0.000 0.981 105 Q HN 1.825 nan 8.270 nan 0.000 0.483 106 G N 0.266 109.169 108.800 0.171 0.000 2.692 106 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 106 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 106 G C -0.961 173.914 174.900 -0.042 0.000 1.243 106 G CA -0.259 44.776 45.100 -0.108 0.000 0.782 106 G HN 0.181 nan 8.290 nan 0.000 0.625 107 T N 1.249 115.805 114.554 0.004 0.000 2.786 107 T HA 0.610 4.960 4.350 0.000 0.000 0.283 107 T C 0.357 175.101 174.700 0.074 0.000 0.992 107 T CA 0.211 62.355 62.100 0.074 0.000 0.954 107 T CB 1.559 70.523 68.868 0.160 0.000 0.934 107 T HN 1.014 nan 8.240 nan 0.000 0.440 108 S N 2.863 118.581 115.700 0.030 0.000 2.489 108 S HA 0.525 4.995 4.470 0.000 0.000 0.277 108 S C -0.257 174.394 174.600 0.084 0.000 1.230 108 S CA -0.532 57.683 58.200 0.025 0.000 1.053 108 S CB 0.156 63.344 63.200 -0.020 0.000 0.955 108 S HN 0.486 nan 8.310 nan 0.000 0.488 109 V N 5.282 125.283 119.914 0.145 0.000 2.487 109 V HA 0.471 4.591 4.120 0.000 0.000 0.298 109 V C -0.125 176.051 176.094 0.138 0.000 1.028 109 V CA -0.621 61.779 62.300 0.167 0.000 0.860 109 V CB 2.094 34.085 31.823 0.279 0.000 0.991 109 V HN 0.906 nan 8.190 nan 0.000 0.427 110 T N 4.413 119.032 114.554 0.109 0.000 2.791 110 T HA 0.482 4.832 4.350 0.000 0.000 0.288 110 T C -0.403 174.391 174.700 0.156 0.000 0.999 110 T CA -0.344 61.832 62.100 0.126 0.000 0.952 110 T CB 1.413 70.326 68.868 0.076 0.000 0.938 110 T HN 0.326 nan 8.240 nan 0.000 0.444 111 V N 3.531 123.543 119.914 0.164 0.000 2.333 111 V HA 0.777 4.897 4.120 0.000 0.000 0.274 111 V C 0.164 176.353 176.094 0.159 0.000 1.028 111 V CA -0.349 62.035 62.300 0.141 0.000 0.851 111 V CB 0.909 32.800 31.823 0.113 0.000 1.000 111 V HN 0.934 nan 8.190 nan 0.000 0.456 112 S N 2.897 118.695 115.700 0.164 0.000 2.578 112 S HA 0.352 4.822 4.470 0.000 0.000 0.272 112 S C 0.703 175.352 174.600 0.081 0.000 1.145 112 S CA 0.130 58.411 58.200 0.134 0.000 0.835 112 S CB 1.977 65.328 63.200 0.252 0.000 1.104 112 S HN 0.778 nan 8.310 nan 0.000 0.458 113 S N 1.899 117.597 115.700 -0.003 0.000 2.478 113 S HA 0.394 4.865 4.470 0.000 0.000 0.222 113 S C 1.062 175.615 174.600 -0.078 0.000 1.008 113 S CA 0.343 58.529 58.200 -0.023 0.000 0.928 113 S CB -0.519 62.658 63.200 -0.038 0.000 0.781 113 S HN 1.341 nan 8.310 nan 0.000 0.518 114 A N 2.176 124.861 122.820 -0.226 0.000 2.565 114 A HA 0.460 4.780 4.320 0.000 0.000 0.237 114 A C 0.577 178.055 177.584 -0.177 0.000 1.053 114 A CA 0.314 52.077 52.037 -0.456 0.000 0.755 114 A CB -0.443 17.762 19.000 -1.324 0.000 0.980 114 A HN 0.724 nan 8.150 nan 0.000 0.506 115 K N 1.922 122.277 120.400 -0.076 0.000 2.118 115 K HA 0.541 4.861 4.320 0.000 0.000 0.264 115 K C 0.318 177.077 176.600 0.265 0.000 1.000 115 K CA 0.021 56.367 56.287 0.099 0.000 0.929 115 K CB 0.080 32.612 32.500 0.053 0.000 1.021 115 K HN 0.826 nan 8.250 nan 0.000 0.463 116 T N 2.993 117.717 114.554 0.283 0.000 2.793 116 T HA 0.226 4.576 4.350 0.000 0.000 0.289 116 T C -0.148 174.719 174.700 0.278 0.000 0.956 116 T CA 0.437 62.728 62.100 0.319 0.000 1.177 116 T CB -0.308 68.678 68.868 0.197 0.000 0.897 116 T HN 0.599 nan 8.240 nan 0.000 0.533 117 T N 7.224 121.992 114.554 0.356 0.000 2.809 117 T HA 0.453 4.803 4.350 0.000 0.000 0.284 117 T C -2.456 172.395 174.700 0.252 0.000 0.992 117 T CA -1.460 60.794 62.100 0.256 0.000 0.957 117 T CB 1.803 70.793 68.868 0.202 0.000 0.942 117 T HN 0.307 nan 8.240 nan 0.000 0.439 118 P HA 0.297 nan 4.420 nan 0.000 0.274 118 P C -2.730 174.573 177.300 0.004 0.000 1.231 118 P CA -1.587 61.587 63.100 0.124 0.000 0.790 118 P CB 0.059 31.828 31.700 0.116 0.000 0.951 119 P HA 0.169 nan 4.420 nan 0.000 0.278 119 P C -0.533 176.695 177.300 -0.119 0.000 1.258 119 P CA -0.347 62.709 63.100 -0.073 0.000 0.811 119 P CB 0.752 32.334 31.700 -0.196 0.000 1.063 120 S N 0.182 115.778 115.700 -0.172 0.000 2.457 120 S HA 0.353 4.823 4.470 0.000 0.000 0.289 120 S C -0.113 174.134 174.600 -0.587 0.000 1.163 120 S CA -0.534 57.439 58.200 -0.379 0.000 1.078 120 S CB 0.413 63.347 63.200 -0.443 0.000 0.987 120 S HN 0.182 nan 8.310 nan 0.000 0.482 121 V N 5.087 124.683 119.914 -0.531 0.000 2.357 121 V HA 0.402 4.522 4.120 0.000 0.000 0.284 121 V C -1.157 174.729 176.094 -0.347 0.000 1.018 121 V CA -0.617 61.448 62.300 -0.392 0.000 0.841 121 V CB 0.325 32.022 31.823 -0.210 0.000 0.991 121 V HN 0.835 nan 8.190 nan 0.000 0.437 122 Y N 6.261 126.572 120.300 0.017 0.000 2.341 122 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 122 Y C -2.134 173.793 175.900 0.045 0.000 0.965 122 Y CA -2.845 55.274 58.100 0.032 0.000 1.108 122 Y CB 2.445 40.928 38.460 0.038 0.000 1.180 122 Y HN 0.432 nan 8.280 nan 0.000 0.458 123 P HA 0.184 nan 4.420 nan 0.000 0.279 123 P C -0.978 176.420 177.300 0.163 0.000 1.239 123 P CA -0.134 63.070 63.100 0.173 0.000 0.789 123 P CB 1.564 33.359 31.700 0.160 0.000 0.933 124 L N 2.428 123.742 121.223 0.151 0.000 2.337 124 L HA 0.588 4.929 4.340 0.000 0.000 0.269 124 L C 0.412 177.313 176.870 0.051 0.000 1.018 124 L CA -0.713 54.188 54.840 0.102 0.000 0.876 124 L CB 1.358 43.478 42.059 0.101 0.000 1.236 124 L HN 0.358 nan 8.230 nan 0.000 0.436 125 A N 4.258 127.118 122.820 0.067 0.000 2.306 125 A HA 0.907 5.227 4.320 0.000 0.000 0.330 125 A C -2.293 175.328 177.584 0.062 0.000 1.146 125 A CA -1.413 50.661 52.037 0.062 0.000 0.827 125 A CB 0.611 19.746 19.000 0.225 0.000 1.178 125 A HN 0.427 nan 8.150 nan 0.000 0.490 135 M N 2.431 122.037 119.600 0.010 0.000 2.528 135 M HA 0.722 5.202 4.480 0.000 0.000 0.321 135 M C -0.755 175.543 176.300 -0.004 0.000 1.153 135 M CA -0.794 54.505 55.300 -0.001 0.000 0.951 135 M CB 1.709 34.300 32.600 -0.015 0.000 1.705 135 M HN 0.229 nan 8.290 nan 0.000 0.451 136 V N 2.081 121.984 119.914 -0.020 0.000 2.604 136 V HA 0.673 4.793 4.120 0.000 0.000 0.305 136 V C -0.674 175.337 176.094 -0.138 0.000 1.043 136 V CA -0.104 62.169 62.300 -0.046 0.000 0.888 136 V CB 2.198 34.028 31.823 0.011 0.000 0.995 136 V HN 0.949 nan 8.190 nan 0.000 0.429 137 T N 8.084 122.551 114.554 -0.145 0.000 2.794 137 T HA 0.658 5.008 4.350 0.000 0.000 0.280 137 T C -0.413 174.129 174.700 -0.264 0.000 0.987 137 T CA -0.199 61.791 62.100 -0.184 0.000 0.993 137 T CB 1.004 69.819 68.868 -0.089 0.000 0.939 137 T HN 0.573 nan 8.240 nan 0.000 0.449 138 L N 1.500 122.504 121.223 -0.365 0.000 2.279 138 L HA 0.959 5.300 4.340 0.000 0.000 0.262 138 L C 0.576 177.323 176.870 -0.204 0.000 1.019 138 L CA -1.039 53.573 54.840 -0.380 0.000 0.823 138 L CB 2.175 43.863 42.059 -0.618 0.000 1.358 138 L HN 0.798 nan 8.230 nan 0.000 0.432 139 G N -0.963 107.848 108.800 0.020 0.000 2.687 139 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 139 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 139 G C -2.284 172.867 174.900 0.418 0.000 1.420 139 G CA -0.415 44.838 45.100 0.254 0.000 0.796 139 G HN 0.673 nan 8.290 nan 0.000 0.485 140 c N 0.374 119.201 118.600 0.378 0.000 2.701 140 c HA 0.713 5.283 4.570 0.000 0.000 0.336 140 c C -1.278 172.909 174.090 0.162 0.000 1.123 140 c CA -0.743 55.707 56.329 0.202 0.000 1.326 140 c CB 0.455 42.962 42.510 -0.003 0.000 1.833 140 c HN 0.862 nan 8.230 nan 0.000 0.473 141 L N 6.851 128.167 121.223 0.155 0.000 2.272 141 L HA 0.723 5.063 4.340 0.000 0.000 0.289 141 L C -0.601 176.321 176.870 0.087 0.000 1.032 141 L CA 0.057 54.997 54.840 0.167 0.000 0.810 141 L CB 1.526 43.742 42.059 0.262 0.000 1.205 141 L HN 0.553 nan 8.230 nan 0.000 0.422 142 V N 5.891 125.854 119.914 0.083 0.000 2.293 142 V HA 0.427 4.547 4.120 0.000 0.000 0.275 142 V C 0.005 176.189 176.094 0.150 0.000 1.021 142 V CA -0.677 61.639 62.300 0.026 0.000 0.815 142 V CB 0.839 32.646 31.823 -0.026 0.000 1.025 142 V HN 0.747 nan 8.190 nan 0.000 0.448 143 K N 3.308 123.749 120.400 0.067 0.000 2.221 143 K HA 0.635 4.955 4.320 0.000 0.000 0.258 143 K C 0.671 177.345 176.600 0.123 0.000 0.944 143 K CA 0.124 56.489 56.287 0.130 0.000 0.823 143 K CB 1.561 34.162 32.500 0.168 0.000 1.113 143 K HN 0.903 nan 8.250 nan 0.000 0.431 144 G N 3.765 112.626 108.800 0.102 0.000 2.351 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.297 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.297 144 G C -0.797 174.161 174.900 0.097 0.000 1.054 144 G CA 0.896 46.027 45.100 0.050 0.000 1.123 144 G HN 0.642 nan 8.290 nan 0.000 0.512 145 Y N -1.858 118.466 120.300 0.040 0.000 2.621 145 Y HA 0.902 5.452 4.550 0.000 0.000 0.334 145 Y C -0.475 175.571 175.900 0.243 0.000 1.074 145 Y CA -3.157 54.927 58.100 -0.028 0.000 1.149 145 Y CB 1.537 39.764 38.460 -0.388 0.000 1.302 145 Y HN 0.470 nan 8.280 nan 0.000 0.501 146 F N 2.584 122.689 119.950 0.258 0.000 2.654 146 F HA 0.576 5.103 4.527 0.000 0.000 0.314 146 F C -3.019 173.045 175.800 0.441 0.000 1.116 146 F CA -1.989 56.205 58.000 0.322 0.000 1.017 146 F CB 2.280 41.372 39.000 0.153 0.000 1.285 146 F HN 0.462 nan 8.300 nan 0.000 0.448 147 P HA 0.255 nan 4.420 nan 0.000 0.310 147 P C -0.941 176.294 177.300 -0.108 0.000 1.309 147 P CA -0.261 62.310 63.100 -0.882 0.000 0.769 147 P CB 1.254 32.485 31.700 -0.782 0.000 1.327 148 E N 0.112 120.140 120.200 -0.286 0.000 2.374 148 E HA 0.264 4.614 4.350 0.000 0.000 0.260 148 E C -1.721 174.834 176.600 -0.074 0.000 1.101 148 E CA -0.920 55.380 56.400 -0.166 0.000 0.907 148 E CB -0.028 29.434 29.700 -0.396 0.000 1.014 148 E HN 0.452 nan 8.360 nan 0.000 0.427 149 P HA 0.381 nan 4.420 nan 0.000 0.310 149 P C -1.036 176.269 177.300 0.009 0.000 1.292 149 P CA -0.587 62.507 63.100 -0.009 0.000 0.861 149 P CB 1.438 33.106 31.700 -0.054 0.000 1.337 150 V N -3.580 116.264 119.914 -0.117 0.000 2.914 150 V HA 0.864 4.984 4.120 0.000 0.000 0.314 150 V C -0.353 175.655 176.094 -0.145 0.000 1.084 150 V CA -0.728 61.441 62.300 -0.217 0.000 0.963 150 V CB 1.196 32.685 31.823 -0.557 0.000 1.025 150 V HN 0.794 nan 8.190 nan 0.000 0.432 151 T N -0.050 114.425 114.554 -0.131 0.000 2.856 151 T HA 0.829 5.179 4.350 0.000 0.000 0.283 151 T C -0.717 173.901 174.700 -0.136 0.000 1.008 151 T CA -0.721 61.316 62.100 -0.104 0.000 0.997 151 T CB 1.575 70.394 68.868 -0.081 0.000 0.992 151 T HN 0.935 nan 8.240 nan 0.000 0.454 152 V N 3.152 122.990 119.914 -0.127 0.000 2.531 152 V HA 0.773 4.893 4.120 0.000 0.000 0.301 152 V C 0.368 176.349 176.094 -0.187 0.000 1.034 152 V CA -0.674 61.506 62.300 -0.200 0.000 0.865 152 V CB 1.711 33.422 31.823 -0.187 0.000 0.995 152 V HN 1.314 nan 8.190 nan 0.000 0.424 153 T N 0.077 114.470 114.554 -0.270 0.000 2.907 153 T HA 0.756 5.106 4.350 0.000 0.000 0.290 153 T C -1.440 173.069 174.700 -0.319 0.000 1.066 153 T CA -0.755 61.252 62.100 -0.155 0.000 1.012 153 T CB 1.981 70.809 68.868 -0.067 0.000 1.184 153 T HN 0.464 nan 8.240 nan 0.000 0.522 154 W N 0.731 122.017 121.300 -0.023 0.000 2.683 154 W HA 0.537 5.197 4.660 0.000 0.000 0.329 154 W C -0.108 176.406 176.519 -0.010 0.000 1.037 154 W CA -0.487 56.847 57.345 -0.018 0.000 1.232 154 W CB 1.118 30.561 29.460 -0.028 0.000 1.390 154 W HN 0.808 nan 8.180 nan 0.000 0.465 155 N N 1.851 120.686 118.700 0.225 0.000 2.727 155 N HA -0.235 4.505 4.740 0.000 0.000 0.249 155 N C 0.178 175.737 175.510 0.083 0.000 1.048 155 N CA 1.654 54.788 53.050 0.139 0.000 0.714 155 N CB -1.642 36.932 38.487 0.145 0.000 0.959 155 N HN 0.511 nan 8.380 nan 0.000 0.544 156 S N -2.436 113.292 115.700 0.046 0.000 3.521 156 S HA -0.143 4.327 4.470 0.000 0.000 0.362 156 S C 1.429 176.046 174.600 0.029 0.000 1.044 156 S CA 1.889 60.099 58.200 0.018 0.000 1.091 156 S CB -1.490 61.718 63.200 0.012 0.000 0.908 156 S HN 1.521 nan 8.310 nan 0.000 0.473 157 G N -0.923 107.908 108.800 0.052 0.000 2.234 157 G HA2 -0.319 3.641 3.960 0.000 0.000 0.235 157 G HA3 -0.319 3.641 3.960 0.000 0.000 0.235 157 G C 0.881 175.811 174.900 0.050 0.000 0.997 157 G CA 0.584 45.712 45.100 0.047 0.000 0.623 157 G HN 0.782 nan 8.290 nan 0.000 0.514 158 S N -0.262 115.472 115.700 0.057 0.000 2.423 158 S HA 0.191 4.661 4.470 0.000 0.000 0.231 158 S C 1.028 175.657 174.600 0.049 0.000 1.014 158 S CA 0.608 58.837 58.200 0.048 0.000 0.965 158 S CB -0.022 63.208 63.200 0.051 0.000 0.785 158 S HN 0.446 nan 8.310 nan 0.000 0.495 159 L N 2.049 123.318 121.223 0.077 0.000 2.283 159 L HA 0.279 4.619 4.340 0.000 0.000 0.281 159 L C 0.730 177.633 176.870 0.054 0.000 1.033 159 L CA -0.346 54.524 54.840 0.050 0.000 0.848 159 L CB 1.299 43.394 42.059 0.060 0.000 1.226 159 L HN 0.232 nan 8.230 nan 0.000 0.429 160 S N -0.754 114.951 115.700 0.008 0.000 2.613 160 S HA 0.092 4.562 4.470 0.000 0.000 0.235 160 S C 0.764 175.336 174.600 -0.046 0.000 1.073 160 S CA -0.147 58.053 58.200 0.001 0.000 0.899 160 S CB 0.367 63.568 63.200 0.001 0.000 0.818 160 S HN 0.535 nan 8.310 nan 0.000 0.484 161 S N 0.655 116.315 115.700 -0.066 0.000 2.632 161 S HA 0.632 5.102 4.470 0.000 0.000 0.271 161 S C 1.150 175.660 174.600 -0.151 0.000 1.260 161 S CA 0.067 58.208 58.200 -0.099 0.000 1.010 161 S CB 0.593 63.748 63.200 -0.074 0.000 0.965 161 S HN 1.587 nan 8.310 nan 0.000 0.534 162 G N -0.311 108.371 108.800 -0.196 0.000 2.153 162 G HA2 -0.194 3.767 3.960 0.000 0.000 0.252 162 G HA3 -0.194 3.767 3.960 0.000 0.000 0.252 162 G C -0.119 174.578 174.900 -0.338 0.000 0.994 162 G CA 0.107 45.061 45.100 -0.245 0.000 0.698 162 G HN 1.096 nan 8.290 nan 0.000 0.521 163 V N 1.735 121.435 119.914 -0.357 0.000 2.483 163 V HA 0.613 4.733 4.120 0.000 0.000 0.295 163 V C -0.069 175.774 176.094 -0.419 0.000 1.035 163 V CA -0.889 61.233 62.300 -0.296 0.000 0.896 163 V CB 1.700 33.464 31.823 -0.097 0.000 0.986 163 V HN 0.353 nan 8.190 nan 0.000 0.447 164 H N 2.118 121.127 119.070 -0.101 0.000 2.727 164 H HA 0.408 4.965 4.556 0.000 0.000 0.330 164 H C -0.600 174.533 175.328 -0.324 0.000 0.986 164 H CA -0.372 55.497 56.048 -0.298 0.000 1.251 164 H CB 2.036 31.546 29.762 -0.419 0.000 1.493 164 H HN 0.533 nan 8.280 nan 0.000 0.515 165 T N 5.175 119.612 114.554 -0.196 0.000 2.772 165 T HA 0.303 4.653 4.350 0.000 0.000 0.288 165 T C 0.208 174.782 174.700 -0.211 0.000 0.994 165 T CA -0.511 61.547 62.100 -0.069 0.000 0.951 165 T CB 0.026 68.910 68.868 0.027 0.000 0.933 165 T HN 0.179 nan 8.240 nan 0.000 0.447 166 F N 3.814 123.832 119.950 0.114 0.000 2.399 166 F HA 0.378 4.905 4.527 0.000 0.000 0.342 166 F C -1.684 174.165 175.800 0.083 0.000 1.106 166 F CA -2.471 55.582 58.000 0.088 0.000 1.196 166 F CB 0.012 39.060 39.000 0.079 0.000 1.163 166 F HN 0.330 nan 8.300 nan 0.000 0.547 167 P HA 0.080 nan 4.420 nan 0.000 0.265 167 P C -0.827 176.586 177.300 0.189 0.000 1.187 167 P CA -0.137 63.055 63.100 0.153 0.000 0.766 167 P CB 0.446 32.221 31.700 0.125 0.000 0.820 168 A N 2.801 125.721 122.820 0.167 0.000 2.407 168 A HA 0.459 4.779 4.320 0.000 0.000 0.248 168 A C 0.092 177.833 177.584 0.261 0.000 1.082 168 A CA -0.222 51.951 52.037 0.226 0.000 0.785 168 A CB -0.049 19.068 19.000 0.195 0.000 1.020 168 A HN 0.469 nan 8.150 nan 0.000 0.489 169 V N 0.828 120.887 119.914 0.241 0.000 2.555 169 V HA 0.660 4.780 4.120 0.000 0.000 0.302 169 V C -0.408 175.739 176.094 0.088 0.000 1.038 169 V CA -1.060 61.339 62.300 0.165 0.000 0.887 169 V CB 1.310 33.188 31.823 0.091 0.000 0.991 169 V HN 0.770 nan 8.190 nan 0.000 0.434 170 L N 4.135 125.339 121.223 -0.031 0.000 2.325 170 L HA 0.411 4.751 4.340 0.000 0.000 0.284 170 L C 0.300 177.071 176.870 -0.165 0.000 1.089 170 L CA 0.680 55.343 54.840 -0.295 0.000 0.836 170 L CB 0.646 42.496 42.059 -0.347 0.000 1.184 170 L HN 0.999 nan 8.230 nan 0.000 0.444 171 Q N 4.854 124.555 119.800 -0.164 0.000 2.508 171 Q HA 0.526 4.866 4.340 0.000 0.000 0.247 171 Q C 0.166 176.099 176.000 -0.112 0.000 1.047 171 Q CA 0.373 56.118 55.803 -0.098 0.000 0.783 171 Q CB 0.476 29.184 28.738 -0.051 0.000 1.172 171 Q HN 0.961 nan 8.270 nan 0.000 0.515 172 S N 2.180 117.811 115.700 -0.114 0.000 3.866 172 S HA -0.130 4.340 4.470 0.000 0.000 0.427 172 S C 0.578 175.086 174.600 -0.154 0.000 0.891 172 S CA 1.533 59.666 58.200 -0.111 0.000 1.275 172 S CB -2.694 60.460 63.200 -0.076 0.000 0.872 172 S HN 1.515 nan 8.310 nan 0.000 0.562 173 D N -1.917 118.357 120.400 -0.209 0.000 3.076 173 D HA -0.002 4.638 4.640 0.000 0.000 0.218 173 D C 0.234 176.327 176.300 -0.345 0.000 1.156 173 D CA 1.701 55.521 54.000 -0.301 0.000 0.921 173 D CB -1.995 38.645 40.800 -0.267 0.000 1.113 173 D HN 1.969 nan 8.370 nan 0.000 0.418 174 L N -2.164 118.888 121.223 -0.286 0.000 2.465 174 L HA 0.744 5.084 4.340 0.000 0.000 0.257 174 L C -0.591 176.061 176.870 -0.363 0.000 0.988 174 L CA -1.348 53.359 54.840 -0.221 0.000 0.827 174 L CB 2.043 44.035 42.059 -0.112 0.000 1.397 174 L HN 0.183 nan 8.230 nan 0.000 0.410 175 Y N 0.027 120.145 120.300 -0.302 0.000 2.310 175 Y HA 0.547 5.097 4.550 0.000 0.000 0.326 175 Y C 0.249 175.871 175.900 -0.464 0.000 1.151 175 Y CA -0.238 57.554 58.100 -0.513 0.000 1.195 175 Y CB 2.024 39.867 38.460 -1.028 0.000 1.210 175 Y HN 0.344 nan 8.280 nan 0.000 0.483 176 T N 4.995 119.559 114.554 0.017 0.000 2.881 176 T HA 0.614 4.964 4.350 0.000 0.000 0.290 176 T C -1.423 173.412 174.700 0.224 0.000 1.000 176 T CA -0.684 61.496 62.100 0.134 0.000 0.978 176 T CB 1.009 69.931 68.868 0.090 0.000 0.997 176 T HN 0.585 nan 8.240 nan 0.000 0.443 177 L N 2.326 123.723 121.223 0.291 0.000 2.415 177 L HA 0.926 5.266 4.340 0.000 0.000 0.256 177 L C -0.950 176.051 176.870 0.217 0.000 1.010 177 L CA -0.536 54.463 54.840 0.265 0.000 0.826 177 L CB 2.163 44.405 42.059 0.305 0.000 1.405 177 L HN 0.777 nan 8.230 nan 0.000 0.410 178 S N 1.143 116.993 115.700 0.250 0.000 2.599 178 S HA 0.810 5.280 4.470 0.000 0.000 0.287 178 S C -0.921 173.936 174.600 0.429 0.000 1.105 178 S CA -0.614 57.740 58.200 0.257 0.000 0.899 178 S CB 1.765 65.052 63.200 0.144 0.000 1.100 178 S HN 0.794 nan 8.310 nan 0.000 0.482 179 S N 0.826 116.774 115.700 0.413 0.000 2.575 179 S HA 0.735 5.205 4.470 0.000 0.000 0.278 179 S C -0.822 174.100 174.600 0.536 0.000 1.139 179 S CA -0.390 58.103 58.200 0.489 0.000 0.954 179 S CB 1.192 64.639 63.200 0.412 0.000 1.054 179 S HN 1.460 nan 8.310 nan 0.000 0.483 180 S N 2.792 118.758 115.700 0.443 0.000 2.568 180 S HA 0.863 5.333 4.470 0.000 0.000 0.302 180 S C -0.817 173.710 174.600 -0.121 0.000 1.082 180 S CA -0.734 57.584 58.200 0.197 0.000 1.009 180 S CB 1.587 64.939 63.200 0.253 0.000 1.069 180 S HN 1.186 nan 8.310 nan 0.000 0.500 181 V N 1.708 121.327 119.914 -0.490 0.000 2.760 181 V HA 0.713 4.833 4.120 0.000 0.000 0.309 181 V C -1.084 174.731 176.094 -0.464 0.000 1.077 181 V CA -0.128 61.755 62.300 -0.696 0.000 0.910 181 V CB 2.186 33.141 31.823 -1.447 0.000 1.008 181 V HN 1.133 nan 8.190 nan 0.000 0.424 182 T N 6.377 120.742 114.554 -0.315 0.000 2.792 182 T HA 0.688 5.038 4.350 0.000 0.000 0.280 182 T C -0.468 174.120 174.700 -0.187 0.000 0.990 182 T CA -0.296 61.678 62.100 -0.211 0.000 0.960 182 T CB 1.291 70.089 68.868 -0.116 0.000 0.939 182 T HN 1.093 nan 8.240 nan 0.000 0.439 183 V N 1.455 121.273 119.914 -0.161 0.000 3.074 183 V HA 0.792 4.912 4.120 0.000 0.000 0.314 183 V C -3.096 172.977 176.094 -0.035 0.000 1.117 183 V CA -3.509 58.733 62.300 -0.097 0.000 1.014 183 V CB 1.617 33.386 31.823 -0.090 0.000 1.057 183 V HN 0.444 nan 8.190 nan 0.000 0.438 184 P HA 0.127 nan 4.420 nan 0.000 0.264 184 P C 1.006 178.336 177.300 0.050 0.000 1.193 184 P CA 0.586 63.695 63.100 0.015 0.000 0.763 184 P CB 0.986 32.696 31.700 0.017 0.000 0.810 185 S N 2.441 118.171 115.700 0.051 0.000 2.387 185 S HA -0.175 4.295 4.470 0.000 0.000 0.230 185 S C 1.670 176.327 174.600 0.095 0.000 1.035 185 S CA 2.043 60.294 58.200 0.085 0.000 1.014 185 S CB -0.584 62.654 63.200 0.062 0.000 0.836 185 S HN 0.430 nan 8.310 nan 0.000 0.466 186 S N 0.407 116.144 115.700 0.062 0.000 2.555 186 S HA -0.031 4.439 4.470 0.000 0.000 0.230 186 S C 1.771 176.405 174.600 0.057 0.000 0.978 186 S CA 1.177 59.405 58.200 0.048 0.000 0.934 186 S CB -0.268 62.949 63.200 0.029 0.000 0.766 186 S HN 0.906 nan 8.310 nan 0.000 0.533 187 T N -3.044 111.564 114.554 0.090 0.000 3.044 187 T HA 0.156 4.506 4.350 0.000 0.000 0.250 187 T C -0.128 174.679 174.700 0.179 0.000 1.081 187 T CA -0.351 61.812 62.100 0.104 0.000 1.040 187 T CB -0.031 68.893 68.868 0.093 0.000 0.962 187 T HN 0.449 nan 8.240 nan 0.000 0.506 188 W N 2.506 123.803 121.300 -0.006 0.000 2.915 188 W HA 0.548 5.208 4.660 0.000 0.000 0.337 188 W C -2.367 174.153 176.519 0.002 0.000 1.102 188 W CA -2.232 55.113 57.345 -0.001 0.000 1.224 188 W CB 2.052 31.507 29.460 -0.008 0.000 1.416 188 W HN -0.233 nan 8.180 nan 0.000 0.503 189 P HA -0.047 nan 4.420 nan 0.000 0.253 189 P C 1.099 178.113 177.300 -0.476 0.000 1.260 189 P CA 1.015 63.344 63.100 -1.284 0.000 0.800 189 P CB 0.147 31.026 31.700 -1.368 0.000 1.162 190 S N -0.177 115.385 115.700 -0.230 0.000 2.370 190 S HA -0.130 4.340 4.470 0.000 0.000 0.226 190 S C 0.840 175.410 174.600 -0.050 0.000 1.033 190 S CA 0.728 58.861 58.200 -0.111 0.000 1.011 190 S CB -0.770 62.396 63.200 -0.057 0.000 0.852 190 S HN 0.296 nan 8.310 nan 0.000 0.457 191 E N 2.387 122.593 120.200 0.010 0.000 2.156 191 E HA 0.351 4.701 4.350 0.000 0.000 0.279 191 E C -0.286 176.400 176.600 0.144 0.000 0.965 191 E CA -0.416 56.026 56.400 0.070 0.000 0.789 191 E CB 1.461 31.215 29.700 0.091 0.000 1.098 191 E HN 0.508 nan 8.360 nan 0.000 0.397 192 T N -0.643 113.988 114.554 0.130 0.000 2.918 192 T HA 0.283 4.633 4.350 0.000 0.000 0.302 192 T C 0.107 174.971 174.700 0.272 0.000 1.045 192 T CA -0.675 61.548 62.100 0.204 0.000 1.114 192 T CB 0.701 69.650 68.868 0.136 0.000 0.965 192 T HN 0.099 nan 8.240 nan 0.000 0.540 193 V N 3.073 123.209 119.914 0.369 0.000 2.588 193 V HA 0.616 4.736 4.120 0.000 0.000 0.304 193 V C 0.017 176.307 176.094 0.326 0.000 1.042 193 V CA -0.745 61.741 62.300 0.309 0.000 0.877 193 V CB 2.192 34.127 31.823 0.186 0.000 0.996 193 V HN 1.193 nan 8.190 nan 0.000 0.425 194 T N 3.119 117.863 114.554 0.316 0.000 2.921 194 T HA 0.387 4.737 4.350 0.000 0.000 0.297 194 T C -0.322 174.409 174.700 0.052 0.000 1.013 194 T CA -0.469 61.744 62.100 0.189 0.000 0.990 194 T CB 1.228 70.156 68.868 0.101 0.000 1.023 194 T HN 0.967 nan 8.240 nan 0.000 0.447 195 c N 2.750 121.188 118.600 -0.270 0.000 2.401 195 c HA 0.758 5.328 4.570 0.000 0.000 0.365 195 c C -0.013 173.820 174.090 -0.429 0.000 1.250 195 c CA -1.136 54.695 56.329 -0.829 0.000 2.131 195 c CB -0.924 40.830 42.510 -1.259 0.000 2.445 195 c HN 0.898 nan 8.230 nan 0.000 0.550 196 N N 1.390 119.841 118.700 -0.415 0.000 2.443 196 N HA 0.580 5.320 4.740 0.000 0.000 0.269 196 N C -1.171 174.185 175.510 -0.257 0.000 0.985 196 N CA -0.454 52.451 53.050 -0.241 0.000 0.921 196 N CB 1.829 40.222 38.487 -0.158 0.000 1.195 196 N HN 0.632 nan 8.380 nan 0.000 0.492 197 V N 1.243 121.029 119.914 -0.214 0.000 2.417 197 V HA 0.813 4.933 4.120 0.000 0.000 0.291 197 V C -0.191 175.814 176.094 -0.148 0.000 1.024 197 V CA -0.754 61.423 62.300 -0.204 0.000 0.861 197 V CB 1.268 32.960 31.823 -0.219 0.000 0.985 197 V HN 0.772 nan 8.190 nan 0.000 0.436 198 A N 3.240 125.980 122.820 -0.133 0.000 2.342 198 A HA 0.703 5.023 4.320 0.000 0.000 0.323 198 A C -0.623 176.927 177.584 -0.057 0.000 1.125 198 A CA -0.496 51.490 52.037 -0.085 0.000 0.785 198 A CB 0.834 19.788 19.000 -0.077 0.000 1.221 198 A HN 0.995 nan 8.150 nan 0.000 0.463 199 H N 4.274 123.252 119.070 -0.154 0.000 2.716 199 H HA 0.282 4.838 4.556 0.000 0.000 0.260 199 H C -2.290 172.983 175.328 -0.092 0.000 1.280 199 H CA -1.922 54.030 56.048 -0.160 0.000 1.506 199 H CB 1.530 31.192 29.762 -0.167 0.000 1.514 199 H HN 0.392 nan 8.280 nan 0.000 0.502 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.397 178.530 177.300 -0.278 0.000 1.150 200 P CA 1.795 64.777 63.100 -0.196 0.000 0.843 200 P CB 0.234 31.850 31.700 -0.140 0.000 0.787 201 A N -0.080 122.443 122.820 -0.494 0.000 1.933 201 A HA -0.154 4.166 4.320 0.000 0.000 0.218 201 A C 2.159 179.573 177.584 -0.283 0.000 1.175 201 A CA 2.181 53.984 52.037 -0.388 0.000 0.628 201 A CB -1.361 17.397 19.000 -0.403 0.000 0.814 201 A HN 0.363 nan 8.150 nan 0.000 0.444 202 S N -2.192 113.299 115.700 -0.348 0.000 2.577 202 S HA 0.273 4.743 4.470 0.000 0.000 0.219 202 S C 0.569 175.155 174.600 -0.024 0.000 0.962 202 S CA 0.711 58.887 58.200 -0.040 0.000 0.921 202 S CB -0.288 63.036 63.200 0.208 0.000 0.789 202 S HN 0.691 nan 8.310 nan 0.000 0.497 203 S N 0.943 116.597 115.700 -0.077 0.000 3.682 203 S HA -0.122 4.348 4.470 0.000 0.000 0.354 203 S C -0.031 174.559 174.600 -0.017 0.000 1.034 203 S CA 0.996 59.169 58.200 -0.045 0.000 1.084 203 S CB -2.117 61.066 63.200 -0.029 0.000 0.903 203 S HN 0.810 nan 8.310 nan 0.000 0.470 204 T N 1.772 116.324 114.554 -0.003 0.000 2.829 204 T HA 0.582 4.932 4.350 0.000 0.000 0.280 204 T C -0.248 174.446 174.700 -0.011 0.000 0.999 204 T CA -0.693 61.413 62.100 0.009 0.000 0.983 204 T CB 1.773 70.669 68.868 0.047 0.000 0.968 204 T HN 0.175 nan 8.240 nan 0.000 0.446 205 K N 1.825 122.209 120.400 -0.026 0.000 2.443 205 K HA 0.714 5.034 4.320 0.000 0.000 0.252 205 K C -1.465 175.105 176.600 -0.050 0.000 0.933 205 K CA -0.784 55.476 56.287 -0.046 0.000 0.792 205 K CB 2.438 34.912 32.500 -0.043 0.000 1.185 205 K HN 0.292 nan 8.250 nan 0.000 0.425 206 V N 2.498 122.369 119.914 -0.072 0.000 2.638 206 V HA 0.316 4.436 4.120 0.000 0.000 0.306 206 V C -1.064 174.976 176.094 -0.090 0.000 1.052 206 V CA -0.960 61.295 62.300 -0.074 0.000 0.885 206 V CB 2.041 33.809 31.823 -0.091 0.000 0.999 206 V HN 0.728 nan 8.190 nan 0.000 0.424 207 D N 4.066 124.427 120.400 -0.066 0.000 2.308 207 D HA 0.462 5.102 4.640 0.000 0.000 0.242 207 D C -0.558 175.717 176.300 -0.042 0.000 1.059 207 D CA -0.508 53.452 54.000 -0.066 0.000 0.830 207 D CB 2.322 43.099 40.800 -0.038 0.000 1.161 207 D HN 0.270 nan 8.370 nan 0.000 0.494 208 K N 1.952 122.322 120.400 -0.049 0.000 2.502 208 K HA 0.212 4.532 4.320 0.000 0.000 0.254 208 K C -0.174 176.452 176.600 0.044 0.000 0.947 208 K CA -0.639 55.648 56.287 -0.000 0.000 0.834 208 K CB 2.876 35.372 32.500 -0.008 0.000 1.112 208 K HN 0.324 nan 8.250 nan 0.000 0.427 209 K N 3.568 124.017 120.400 0.082 0.000 2.326 209 K HA 0.179 4.499 4.320 0.000 0.000 0.275 209 K C -0.041 176.673 176.600 0.190 0.000 1.018 209 K CA -0.443 55.928 56.287 0.139 0.000 0.962 209 K CB 0.574 33.149 32.500 0.125 0.000 0.953 209 K HN 0.369 nan 8.250 nan 0.000 0.475 210 I N 5.376 126.112 120.570 0.277 0.000 2.308 210 I HA 0.098 4.268 4.170 0.000 0.000 0.293 210 I C -0.271 176.109 176.117 0.437 0.000 1.078 210 I CA -0.456 61.035 61.300 0.319 0.000 1.292 210 I CB 0.679 38.836 38.000 0.262 0.000 1.423 210 I HN 0.323 nan 8.210 nan 0.000 0.493 211 V N 9.257 129.361 119.914 0.316 0.000 2.407 211 V HA 0.304 4.425 4.120 0.000 0.000 0.278 211 V C -1.755 174.507 176.094 0.280 0.000 1.037 211 V CA -1.485 60.964 62.300 0.248 0.000 0.900 211 V CB 1.253 33.161 31.823 0.142 0.000 0.983 211 V HN 0.600 nan 8.190 nan 0.000 0.459 212 P HA 0.193 nan 4.420 nan 0.000 0.268 212 P C -0.012 177.357 177.300 0.115 0.000 1.204 212 P CA -0.179 63.021 63.100 0.167 0.000 0.768 212 P CB 0.787 32.404 31.700 -0.139 0.000 0.842 213 R N 0.000 120.580 120.500 0.133 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.151 56.100 0.085 0.000 0.921 213 R CB 0.000 30.350 30.300 0.084 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535