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 2w5u_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKIGIFFGTD SGNAEAIAEK ISKAIGNAEV VDVAKASKEQ FNSFTKVILV DATA SEQUENCE APTAGAGDLQ TDWEDFLGTL EASDFANKTI GLVGLGDQDT YSETFAEGIF DATA SEQUENCE HIYEKAKAGK VVGQTSTDGY HFEASKAVEG GKFVGLVIDE DNQDDLTDER DATA SEQUENCE ISKWVEQVRG SFA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 175.042 174.900 0.237 0.000 0.946 2 G CA 0.000 45.196 45.100 0.161 0.000 0.502 3 K N 0.888 121.402 120.400 0.190 0.000 2.057 3 K HA 0.092 4.415 4.320 0.005 0.000 0.206 3 K C 1.040 177.831 176.600 0.318 0.000 1.050 3 K CA 0.765 57.185 56.287 0.222 0.000 0.935 3 K CB -0.104 32.485 32.500 0.148 0.000 0.715 3 K HN 0.579 nan 8.250 nan 0.000 0.439 4 I N 1.373 122.081 120.570 0.229 0.000 2.352 4 I HA 0.083 4.256 4.170 0.005 0.000 0.290 4 I C 0.607 176.712 176.117 -0.020 0.000 1.036 4 I CA -0.453 60.952 61.300 0.175 0.000 1.336 4 I CB 1.386 39.470 38.000 0.140 0.000 1.407 4 I HN -0.012 nan 8.210 nan 0.000 0.497 5 G N 7.437 116.054 108.800 -0.304 0.000 2.338 5 G HA2 0.658 4.621 3.960 0.005 0.000 0.298 5 G HA3 0.658 4.621 3.960 0.005 0.000 0.298 5 G C -0.428 174.419 174.900 -0.088 0.000 1.140 5 G CA -0.452 44.216 45.100 -0.721 0.000 0.860 5 G HN 0.572 nan 8.290 nan 0.000 0.470 6 I N 2.345 122.869 120.570 -0.076 0.000 2.437 6 I HA 0.270 4.443 4.170 0.005 0.000 0.279 6 I C -0.970 175.206 176.117 0.099 0.000 1.028 6 I CA -0.518 60.859 61.300 0.129 0.000 1.142 6 I CB 1.087 39.136 38.000 0.083 0.000 1.266 6 I HN 0.181 nan 8.210 nan 0.000 0.461 7 F N 6.900 126.920 119.950 0.117 0.000 2.408 7 F HA 0.586 5.115 4.527 0.004 0.000 0.344 7 F C 0.020 175.933 175.800 0.187 0.000 1.112 7 F CA -0.851 57.128 58.000 -0.035 0.000 1.096 7 F CB 1.138 40.078 39.000 -0.100 0.000 1.129 7 F HN 0.271 nan 8.300 nan 0.000 0.486 8 F N 0.069 120.037 119.950 0.030 0.000 2.613 8 F HA 0.947 5.477 4.527 0.005 0.000 0.310 8 F C -0.580 175.135 175.800 -0.142 0.000 1.085 8 F CA -1.620 56.488 58.000 0.181 0.000 0.945 8 F CB 1.430 40.497 39.000 0.112 0.000 1.298 8 F HN 0.599 nan 8.300 nan 0.000 0.455 9 G N 0.155 109.086 108.800 0.218 0.000 2.524 9 G HA2 0.594 4.557 3.960 0.005 0.000 0.310 9 G HA3 0.594 4.557 3.960 0.005 0.000 0.310 9 G C -1.771 173.340 174.900 0.352 0.000 1.279 9 G CA -0.975 44.174 45.100 0.082 0.000 0.974 9 G HN 0.947 nan 8.290 nan 0.000 0.484 10 T N -0.493 114.213 114.554 0.254 0.000 2.889 10 T HA 0.472 4.825 4.350 0.005 0.000 0.315 10 T C -0.820 173.949 174.700 0.116 0.000 1.291 10 T CA -0.519 61.701 62.100 0.199 0.000 1.028 10 T CB 2.046 71.031 68.868 0.195 0.000 1.235 10 T HN 0.275 nan 8.240 nan 0.000 0.491 11 D N 0.960 121.409 120.400 0.082 0.000 2.479 11 D HA 0.286 4.929 4.640 0.005 0.000 0.221 11 D C 1.067 177.393 176.300 0.043 0.000 1.104 11 D CA 0.300 54.334 54.000 0.056 0.000 0.849 11 D CB 0.853 41.683 40.800 0.050 0.000 1.072 11 D HN 0.410 nan 8.370 nan 0.000 0.502 12 S N -1.352 114.370 115.700 0.037 0.000 2.817 12 S HA 0.375 4.848 4.470 0.005 0.000 0.262 12 S C 1.319 175.922 174.600 0.006 0.000 1.051 12 S CA 0.128 58.342 58.200 0.022 0.000 1.185 12 S CB 2.081 65.295 63.200 0.023 0.000 1.152 12 S HN 0.251 nan 8.310 nan 0.000 0.653 13 G N 2.420 111.221 108.800 0.002 0.000 2.157 13 G HA2 -0.326 3.637 3.960 0.005 0.000 0.248 13 G HA3 -0.326 3.637 3.960 0.005 0.000 0.248 13 G C 0.565 175.417 174.900 -0.079 0.000 0.979 13 G CA 0.569 45.641 45.100 -0.046 0.000 0.650 13 G HN 0.527 nan 8.290 nan 0.000 0.529 14 N N 0.626 119.299 118.700 -0.045 0.000 2.039 14 N HA 0.073 4.816 4.740 0.005 0.000 0.193 14 N C 2.762 178.217 175.510 -0.092 0.000 1.044 14 N CA 1.694 54.712 53.050 -0.053 0.000 0.847 14 N CB -0.227 38.248 38.487 -0.020 0.000 1.030 14 N HN 0.609 nan 8.380 nan 0.000 0.422 15 A N 1.392 124.169 122.820 -0.072 0.000 1.883 15 A HA -0.262 4.061 4.320 0.005 0.000 0.217 15 A C 2.082 179.474 177.584 -0.320 0.000 1.186 15 A CA 1.739 53.728 52.037 -0.079 0.000 0.624 15 A CB -0.758 18.303 19.000 0.101 0.000 0.822 15 A HN 0.484 nan 8.150 nan 0.000 0.444 16 E N 0.021 119.878 120.200 -0.573 0.000 2.058 16 E HA -0.163 4.190 4.350 0.005 0.000 0.194 16 E C 2.106 178.368 176.600 -0.564 0.000 0.997 16 E CA 1.305 57.038 56.400 -1.111 0.000 0.801 16 E CB -0.331 28.866 29.700 -0.838 0.000 0.746 16 E HN 0.506 nan 8.360 nan 0.000 0.450 17 A N 1.418 124.054 122.820 -0.307 0.000 1.877 17 A HA -0.162 4.161 4.320 0.005 0.000 0.216 17 A C 2.198 179.686 177.584 -0.160 0.000 1.186 17 A CA 1.406 53.331 52.037 -0.186 0.000 0.620 17 A CB -0.528 18.402 19.000 -0.116 0.000 0.822 17 A HN 0.357 nan 8.150 nan 0.000 0.443 18 I N 0.079 120.556 120.570 -0.155 0.000 2.163 18 I HA -0.270 3.903 4.170 0.005 0.000 0.243 18 I C 2.933 178.989 176.117 -0.102 0.000 1.085 18 I CA 1.571 62.804 61.300 -0.110 0.000 1.347 18 I CB -1.582 36.358 38.000 -0.100 0.000 1.044 18 I HN 0.377 nan 8.210 nan 0.000 0.408 19 A N 0.108 122.836 122.820 -0.153 0.000 1.930 19 A HA -0.230 4.093 4.320 0.005 0.000 0.217 19 A C 2.266 179.806 177.584 -0.072 0.000 1.175 19 A CA 1.816 53.805 52.037 -0.080 0.000 0.627 19 A CB -0.515 18.448 19.000 -0.062 0.000 0.815 19 A HN 0.410 nan 8.150 nan 0.000 0.443 20 E N 0.574 120.694 120.200 -0.133 0.000 2.031 20 E HA -0.183 4.170 4.350 0.005 0.000 0.193 20 E C 1.939 178.512 176.600 -0.046 0.000 0.994 20 E CA 1.934 58.282 56.400 -0.086 0.000 0.800 20 E CB -0.270 29.363 29.700 -0.110 0.000 0.752 20 E HN 0.573 nan 8.360 nan 0.000 0.447 21 K N -0.049 120.323 120.400 -0.048 0.000 2.020 21 K HA -0.154 4.169 4.320 0.005 0.000 0.212 21 K C 2.317 178.920 176.600 0.004 0.000 1.050 21 K CA 1.832 58.107 56.287 -0.020 0.000 0.929 21 K CB -0.422 32.065 32.500 -0.021 0.000 0.714 21 K HN 0.260 nan 8.250 nan 0.000 0.443 22 I N 0.531 121.108 120.570 0.011 0.000 2.454 22 I HA -0.234 3.939 4.170 0.005 0.000 0.254 22 I C 2.467 178.604 176.117 0.034 0.000 1.156 22 I CA 0.741 62.071 61.300 0.050 0.000 1.433 22 I CB -0.124 37.920 38.000 0.074 0.000 1.082 22 I HN 0.111 nan 8.210 nan 0.000 0.432 23 S N 0.187 115.895 115.700 0.014 0.000 2.406 23 S HA -0.073 4.400 4.470 0.005 0.000 0.224 23 S C 2.073 176.679 174.600 0.011 0.000 1.030 23 S CA 0.784 58.990 58.200 0.010 0.000 0.958 23 S CB 0.056 63.259 63.200 0.004 0.000 0.811 23 S HN 0.220 nan 8.310 nan 0.000 0.489 24 K N 1.559 121.963 120.400 0.007 0.000 2.044 24 K HA -0.064 4.258 4.320 0.005 0.000 0.210 24 K C 2.171 178.780 176.600 0.014 0.000 1.049 24 K CA 1.490 57.782 56.287 0.008 0.000 0.927 24 K CB -0.765 31.737 32.500 0.003 0.000 0.713 24 K HN 0.410 nan 8.250 nan 0.000 0.443 25 A N 0.822 123.654 122.820 0.020 0.000 1.843 25 A HA -0.076 4.247 4.320 0.005 0.000 0.213 25 A C 2.224 179.819 177.584 0.019 0.000 1.202 25 A CA 0.908 52.960 52.037 0.025 0.000 0.607 25 A CB -0.526 18.498 19.000 0.039 0.000 0.847 25 A HN 0.192 nan 8.150 nan 0.000 0.445 26 I N -0.744 119.834 120.570 0.014 0.000 2.315 26 I HA 0.132 4.305 4.170 0.005 0.000 0.248 26 I C 1.286 177.411 176.117 0.013 0.000 1.117 26 I CA 1.321 62.619 61.300 -0.002 0.000 1.404 26 I CB -0.630 37.345 38.000 -0.041 0.000 1.071 26 I HN 0.655 nan 8.210 nan 0.000 0.419 27 G N 0.480 109.290 108.800 0.017 0.000 2.880 27 G HA2 -0.343 3.619 3.960 0.005 0.000 0.617 27 G HA3 -0.343 3.619 3.960 0.005 0.000 0.617 27 G C 0.229 175.152 174.900 0.038 0.000 1.493 27 G CA 0.027 45.143 45.100 0.026 0.000 0.916 27 G HN 0.977 nan 8.290 nan 0.000 0.553 28 N N -2.328 116.399 118.700 0.044 0.000 2.758 28 N HA 0.217 4.960 4.740 0.005 0.000 0.248 28 N C -0.046 175.511 175.510 0.078 0.000 1.076 28 N CA 2.512 55.599 53.050 0.061 0.000 0.696 28 N CB -1.105 37.422 38.487 0.067 0.000 0.979 28 N HN 2.338 nan 8.380 nan 0.000 0.550 29 A N 0.076 122.933 122.820 0.061 0.000 2.469 29 A HA 0.743 5.066 4.320 0.005 0.000 0.299 29 A C -0.778 176.833 177.584 0.046 0.000 1.098 29 A CA -0.491 51.578 52.037 0.053 0.000 0.737 29 A CB 1.535 20.548 19.000 0.021 0.000 1.312 29 A HN 0.405 nan 8.150 nan 0.000 0.414 30 E N 1.010 121.222 120.200 0.020 0.000 2.218 30 E HA 0.538 4.891 4.350 0.005 0.000 0.263 30 E C -1.683 174.855 176.600 -0.104 0.000 0.879 30 E CA -0.511 55.892 56.400 0.006 0.000 0.762 30 E CB 1.700 31.472 29.700 0.121 0.000 1.166 30 E HN 0.407 nan 8.360 nan 0.000 0.415 31 V N 4.821 124.696 119.914 -0.066 0.000 2.406 31 V HA 0.289 4.412 4.120 0.005 0.000 0.272 31 V C -0.226 175.775 176.094 -0.154 0.000 1.043 31 V CA -0.480 61.787 62.300 -0.054 0.000 0.915 31 V CB 1.248 33.109 31.823 0.064 0.000 0.988 31 V HN 0.482 nan 8.190 nan 0.000 0.466 32 V N 3.667 123.333 119.914 -0.414 0.000 2.588 32 V HA 0.358 4.481 4.120 0.005 0.000 0.304 32 V C -0.251 175.250 176.094 -0.988 0.000 1.042 32 V CA -0.827 61.072 62.300 -0.668 0.000 0.877 32 V CB 2.065 33.246 31.823 -1.071 0.000 0.996 32 V HN 0.853 nan 8.190 nan 0.000 0.425 33 D N 2.899 122.718 120.400 -0.969 0.000 2.401 33 D HA 0.058 4.701 4.640 0.005 0.000 0.254 33 D C 1.218 176.951 176.300 -0.945 0.000 1.192 33 D CA 0.058 53.295 54.000 -1.271 0.000 0.885 33 D CB 1.963 42.357 40.800 -0.676 0.000 1.147 33 D HN 0.465 nan 8.370 nan 0.000 0.478 34 V N 2.847 122.102 119.914 -1.097 0.000 2.867 34 V HA -0.101 4.022 4.120 0.005 0.000 0.260 34 V C 1.865 177.481 176.094 -0.795 0.000 1.099 34 V CA 1.600 63.144 62.300 -1.261 0.000 1.122 34 V CB -0.938 29.834 31.823 -1.753 0.000 0.708 34 V HN 0.528 nan 8.190 nan 0.000 0.490 35 A N 1.473 123.967 122.820 -0.543 0.000 2.119 35 A HA 0.042 4.365 4.320 0.005 0.000 0.216 35 A C 1.873 179.328 177.584 -0.214 0.000 1.152 35 A CA 1.185 53.046 52.037 -0.294 0.000 0.708 35 A CB -0.294 18.579 19.000 -0.212 0.000 0.805 35 A HN 0.831 nan 8.150 nan 0.000 0.460 36 K N -1.230 119.015 120.400 -0.259 0.000 2.646 36 K HA 0.672 4.995 4.320 0.005 0.000 0.206 36 K C -0.034 176.490 176.600 -0.127 0.000 1.069 36 K CA 0.290 56.482 56.287 -0.159 0.000 1.067 36 K CB 0.522 32.935 32.500 -0.144 0.000 0.807 36 K HN 0.226 nan 8.250 nan 0.000 0.482 37 A N 0.964 123.708 122.820 -0.127 0.000 2.483 37 A HA 0.824 5.147 4.320 0.005 0.000 0.286 37 A C -0.877 176.852 177.584 0.241 0.000 1.207 37 A CA -0.629 51.418 52.037 0.017 0.000 0.764 37 A CB 1.513 20.480 19.000 -0.055 0.000 1.341 37 A HN 0.270 nan 8.150 nan 0.000 0.428 38 S N -1.107 114.828 115.700 0.392 0.000 2.618 38 S HA 0.423 4.896 4.470 0.005 0.000 0.277 38 S C 0.511 175.286 174.600 0.293 0.000 1.138 38 S CA -0.033 58.359 58.200 0.320 0.000 0.844 38 S CB 1.536 64.821 63.200 0.141 0.000 1.127 38 S HN 1.148 nan 8.310 nan 0.000 0.474 39 K N 0.616 121.012 120.400 -0.006 0.000 2.218 39 K HA -0.210 4.113 4.320 0.005 0.000 0.205 39 K C 1.481 178.145 176.600 0.106 0.000 1.046 39 K CA 1.995 58.245 56.287 -0.062 0.000 0.933 39 K CB -0.328 32.067 32.500 -0.176 0.000 0.728 39 K HN 0.714 nan 8.250 nan 0.000 0.454 40 E N 0.774 121.031 120.200 0.095 0.000 2.110 40 E HA -0.233 4.119 4.350 0.005 0.000 0.193 40 E C 2.262 178.941 176.600 0.132 0.000 0.988 40 E CA 1.342 57.791 56.400 0.081 0.000 0.804 40 E CB 0.063 29.795 29.700 0.055 0.000 0.745 40 E HN 0.535 nan 8.360 nan 0.000 0.458 41 Q N -0.839 119.105 119.800 0.240 0.000 2.187 41 Q HA -0.125 4.218 4.340 0.005 0.000 0.199 41 Q C 1.845 178.202 176.000 0.594 0.000 0.957 41 Q CA 0.727 56.741 55.803 0.351 0.000 0.857 41 Q CB -0.077 28.902 28.738 0.401 0.000 0.929 41 Q HN 0.319 nan 8.270 nan 0.000 0.453 42 F N 1.800 121.958 119.950 0.347 0.000 2.134 42 F HA -0.167 4.363 4.527 0.004 0.000 0.299 42 F C 1.460 177.350 175.800 0.149 0.000 1.097 42 F CA 1.407 59.460 58.000 0.089 0.000 1.264 42 F CB -0.082 38.798 39.000 -0.200 0.000 1.001 42 F HN 0.140 nan 8.300 nan 0.000 0.479 43 N N 0.381 119.127 118.700 0.076 0.000 2.461 43 N HA 0.010 4.753 4.740 0.005 0.000 0.188 43 N C 1.750 177.212 175.510 -0.080 0.000 1.134 43 N CA 0.872 53.888 53.050 -0.057 0.000 0.878 43 N CB -0.400 38.077 38.487 -0.017 0.000 0.972 43 N HN 0.461 nan 8.380 nan 0.000 0.456 44 S N 0.093 115.723 115.700 -0.116 0.000 2.603 44 S HA 0.111 4.583 4.470 0.005 0.000 0.229 44 S C 0.374 174.615 174.600 -0.598 0.000 0.972 44 S CA 0.510 58.474 58.200 -0.393 0.000 0.935 44 S CB -0.245 nan 63.200 nan 0.000 0.769 44 S HN 0.059 nan 8.310 nan 0.000 0.536 45 F N -0.475 119.439 119.950 -0.059 0.000 2.577 45 F HA 0.410 4.940 4.527 0.005 0.000 0.318 45 F C 1.334 177.065 175.800 -0.115 0.000 1.065 45 F CA -0.568 57.400 58.000 -0.053 0.000 0.929 45 F CB 2.041 41.037 39.000 -0.008 0.000 1.237 45 F HN -0.050 nan 8.300 nan 0.000 0.468 46 T N -2.681 111.948 114.554 0.126 0.000 3.046 46 T HA 0.205 4.557 4.350 0.005 0.000 0.242 46 T C 0.402 175.129 174.700 0.045 0.000 1.018 46 T CA 0.056 62.177 62.100 0.034 0.000 1.131 46 T CB -0.011 68.864 68.868 0.012 0.000 0.904 46 T HN 0.302 nan 8.240 nan 0.000 0.459 47 K N 2.692 123.166 120.400 0.122 0.000 2.253 47 K HA 0.581 4.904 4.320 0.005 0.000 0.277 47 K C -0.771 176.023 176.600 0.323 0.000 1.053 47 K CA -0.584 55.801 56.287 0.163 0.000 0.892 47 K CB 1.940 34.553 32.500 0.187 0.000 1.102 47 K HN 0.359 nan 8.250 nan 0.000 0.469 48 V N 0.808 120.971 119.914 0.414 0.000 2.876 48 V HA 0.647 4.770 4.120 0.005 0.000 0.312 48 V C -0.597 175.776 176.094 0.466 0.000 1.085 48 V CA -1.013 61.483 62.300 0.327 0.000 0.945 48 V CB 1.827 33.704 31.823 0.091 0.000 1.017 48 V HN 0.630 nan 8.190 nan 0.000 0.428 49 I N 4.667 125.408 120.570 0.285 0.000 2.439 49 I HA 0.417 4.589 4.170 0.005 0.000 0.285 49 I C -1.281 175.044 176.117 0.347 0.000 1.021 49 I CA -0.632 60.812 61.300 0.240 0.000 1.091 49 I CB 2.004 40.031 38.000 0.045 0.000 1.242 49 I HN 0.400 nan 8.210 nan 0.000 0.439 50 L N 7.543 128.978 121.223 0.354 0.000 2.276 50 L HA 0.452 4.795 4.340 0.005 0.000 0.286 50 L C -0.074 176.925 176.870 0.216 0.000 1.024 50 L CA -0.525 54.578 54.840 0.438 0.000 0.826 50 L CB 1.099 43.379 42.059 0.369 0.000 1.211 50 L HN 0.274 nan 8.230 nan 0.000 0.422 51 V N 3.636 123.760 119.914 0.352 0.000 2.427 51 V HA 0.929 5.051 4.120 0.005 0.000 0.286 51 V C -0.230 176.017 176.094 0.256 0.000 1.034 51 V CA -0.221 62.184 62.300 0.176 0.000 0.893 51 V CB 1.529 33.457 31.823 0.175 0.000 0.982 51 V HN 0.944 nan 8.190 nan 0.000 0.452 52 A N 8.161 130.959 122.820 -0.036 0.000 2.491 52 A HA 0.851 5.174 4.320 0.005 0.000 0.293 52 A C -3.185 174.334 177.584 -0.109 0.000 1.047 52 A CA -1.231 50.731 52.037 -0.126 0.000 0.735 52 A CB 2.014 20.530 19.000 -0.807 0.000 1.281 52 A HN 0.678 nan 8.150 nan 0.000 0.398 53 P HA 0.437 nan 4.420 nan 0.000 0.276 53 P C -0.302 176.960 177.300 -0.063 0.000 1.252 53 P CA 0.059 63.140 63.100 -0.033 0.000 0.802 53 P CB 1.003 32.723 31.700 0.033 0.000 1.035 54 T N 0.644 115.136 114.554 -0.103 0.000 2.829 54 T HA 0.589 4.942 4.350 0.005 0.000 0.282 54 T C 0.245 174.876 174.700 -0.116 0.000 0.990 54 T CA -0.144 61.886 62.100 -0.117 0.000 1.028 54 T CB 1.100 69.859 68.868 -0.182 0.000 0.951 54 T HN 0.510 nan 8.240 nan 0.000 0.460 55 A N 2.181 124.953 122.820 -0.080 0.000 2.637 55 A HA 0.911 5.234 4.320 0.005 0.000 0.258 55 A C 0.837 178.357 177.584 -0.106 0.000 1.250 55 A CA -0.519 51.467 52.037 -0.085 0.000 0.931 55 A CB -0.173 18.812 19.000 -0.025 0.000 1.488 55 A HN 1.010 nan 8.150 nan 0.000 0.464 56 G N -1.476 107.285 108.800 -0.065 0.000 2.238 56 G HA2 0.474 4.437 3.960 0.005 0.000 0.234 56 G HA3 0.474 4.437 3.960 0.005 0.000 0.234 56 G C 0.981 175.876 174.900 -0.008 0.000 1.181 56 G CA 0.910 45.992 45.100 -0.031 0.000 0.871 56 G HN 2.406 nan 8.290 nan 0.000 0.490 57 A N 1.210 124.038 122.820 0.014 0.000 2.783 57 A HA 0.203 4.526 4.320 0.005 0.000 0.292 57 A C 2.349 179.971 177.584 0.064 0.000 1.495 57 A CA 1.686 53.750 52.037 0.046 0.000 0.787 57 A CB -1.386 17.645 19.000 0.052 0.000 1.017 57 A HN 3.094 nan 8.150 nan 0.000 0.516 58 G N -1.719 107.094 108.800 0.021 0.000 2.180 58 G HA2 -0.324 3.639 3.960 0.005 0.000 0.263 58 G HA3 -0.324 3.639 3.960 0.005 0.000 0.263 58 G C 0.168 175.195 174.900 0.212 0.000 0.989 58 G CA 0.961 46.086 45.100 0.042 0.000 0.692 58 G HN 1.006 nan 8.290 nan 0.000 0.526 59 D N -0.939 119.555 120.400 0.158 0.000 2.414 59 D HA 0.461 5.103 4.640 0.005 0.000 0.259 59 D C 0.742 177.086 176.300 0.073 0.000 1.269 59 D CA -0.361 53.706 54.000 0.112 0.000 1.028 59 D CB 0.633 41.387 40.800 -0.076 0.000 1.093 59 D HN 0.053 nan 8.370 nan 0.000 0.545 60 L N 1.403 122.623 121.223 -0.005 0.000 2.375 60 L HA 0.097 4.440 4.340 0.005 0.000 0.271 60 L C 0.404 177.312 176.870 0.063 0.000 1.107 60 L CA -0.017 54.853 54.840 0.049 0.000 0.806 60 L CB 1.040 43.139 42.059 0.067 0.000 1.146 60 L HN 0.264 nan 8.230 nan 0.000 0.447 61 Q N 1.565 121.425 119.800 0.100 0.000 2.304 61 Q HA -0.084 4.259 4.340 0.005 0.000 0.315 61 Q C 1.010 177.089 176.000 0.132 0.000 1.075 61 Q CA 0.935 56.806 55.803 0.114 0.000 0.988 61 Q CB 0.903 29.738 28.738 0.163 0.000 1.146 61 Q HN 0.964 nan 8.270 nan 0.000 0.383 62 T N 2.227 116.828 114.554 0.078 0.000 2.572 62 T HA -0.300 4.053 4.350 0.005 0.000 0.258 62 T C 0.973 175.719 174.700 0.077 0.000 1.154 62 T CA 2.056 64.194 62.100 0.062 0.000 1.157 62 T CB -0.420 68.470 68.868 0.037 0.000 0.856 62 T HN 0.682 nan 8.240 nan 0.000 0.443 63 D N 0.226 120.661 120.400 0.059 0.000 2.133 63 D HA -0.096 4.547 4.640 0.005 0.000 0.195 63 D C 1.720 178.041 176.300 0.036 0.000 0.997 63 D CA 1.145 55.147 54.000 0.003 0.000 0.840 63 D CB -0.690 40.058 40.800 -0.087 0.000 0.947 63 D HN 0.669 nan 8.370 nan 0.000 0.452 64 W N 1.018 122.335 121.300 0.027 0.000 2.374 64 W HA -0.140 4.523 4.660 0.006 0.000 0.288 64 W C 2.479 179.052 176.519 0.090 0.000 1.218 64 W CA 0.634 58.025 57.345 0.077 0.000 1.245 64 W CB 0.175 29.673 29.460 0.063 0.000 1.126 64 W HN -0.056 nan 8.180 nan 0.000 0.545 65 E N 0.425 120.800 120.200 0.292 0.000 2.072 65 E HA -0.194 4.159 4.350 0.005 0.000 0.191 65 E C 1.611 178.284 176.600 0.122 0.000 0.985 65 E CA 1.745 58.240 56.400 0.158 0.000 0.801 65 E CB -0.376 29.366 29.700 0.069 0.000 0.750 65 E HN 0.143 nan 8.360 nan 0.000 0.452 66 D N -0.599 119.867 120.400 0.110 0.000 2.117 66 D HA -0.141 4.502 4.640 0.005 0.000 0.198 66 D C 1.725 178.085 176.300 0.101 0.000 0.982 66 D CA 0.687 54.732 54.000 0.075 0.000 0.828 66 D CB -0.318 40.513 40.800 0.052 0.000 0.967 66 D HN 0.185 nan 8.370 nan 0.000 0.464 67 F N 1.787 121.704 119.950 -0.054 0.000 2.010 67 F HA -0.204 4.326 4.527 0.004 0.000 0.296 67 F C 2.254 178.015 175.800 -0.064 0.000 1.146 67 F CA 0.879 58.805 58.000 -0.122 0.000 1.181 67 F CB -0.738 38.086 39.000 -0.294 0.000 0.965 67 F HN -0.140 nan 8.300 nan 0.000 0.480 68 L N 0.838 122.141 121.223 0.133 0.000 2.189 68 L HA -0.124 4.218 4.340 0.005 0.000 0.214 68 L C 2.472 179.310 176.870 -0.053 0.000 1.097 68 L CA 1.963 56.832 54.840 0.048 0.000 0.764 68 L CB -1.558 40.632 42.059 0.219 0.000 0.900 68 L HN 0.305 nan 8.230 nan 0.000 0.436 69 G N -2.110 106.670 108.800 -0.033 0.000 2.432 69 G HA2 -0.301 3.661 3.960 0.005 0.000 0.219 69 G HA3 -0.301 3.661 3.960 0.005 0.000 0.219 69 G C 1.461 176.303 174.900 -0.096 0.000 1.135 69 G CA 1.164 46.236 45.100 -0.047 0.000 0.767 69 G HN 0.513 nan 8.290 nan 0.000 0.550 70 T N -1.239 113.211 114.554 -0.174 0.000 3.129 70 T HA 0.420 4.773 4.350 0.005 0.000 0.251 70 T C 0.771 175.308 174.700 -0.271 0.000 1.117 70 T CA -0.168 61.804 62.100 -0.212 0.000 1.034 70 T CB -0.197 68.522 68.868 -0.249 0.000 0.968 70 T HN 0.115 nan 8.240 nan 0.000 0.526 71 L N 0.500 121.542 121.223 -0.301 0.000 2.322 71 L HA 0.781 5.124 4.340 0.005 0.000 0.269 71 L C -0.161 176.657 176.870 -0.088 0.000 1.012 71 L CA -1.282 53.384 54.840 -0.290 0.000 0.815 71 L CB 1.562 43.294 42.059 -0.545 0.000 1.295 71 L HN -0.034 nan 8.230 nan 0.000 0.438 72 E N -0.091 120.091 120.200 -0.030 0.000 2.423 72 E HA 0.434 4.787 4.350 0.005 0.000 0.269 72 E C 0.472 177.173 176.600 0.169 0.000 0.948 72 E CA -0.542 55.889 56.400 0.052 0.000 0.802 72 E CB 1.711 31.414 29.700 0.005 0.000 1.339 72 E HN 0.583 nan 8.360 nan 0.000 0.445 73 A N 0.630 123.530 122.820 0.134 0.000 1.917 73 A HA -0.225 4.098 4.320 0.005 0.000 0.219 73 A C 2.060 179.744 177.584 0.167 0.000 1.182 73 A CA 2.545 54.677 52.037 0.159 0.000 0.633 73 A CB -0.692 18.329 19.000 0.036 0.000 0.819 73 A HN 0.491 nan 8.150 nan 0.000 0.448 74 S N 0.436 116.185 115.700 0.082 0.000 2.378 74 S HA -0.242 4.231 4.470 0.005 0.000 0.229 74 S C 1.543 176.172 174.600 0.049 0.000 1.052 74 S CA 1.704 59.932 58.200 0.047 0.000 1.084 74 S CB -0.609 62.599 63.200 0.014 0.000 0.950 74 S HN 0.690 nan 8.310 nan 0.000 0.440 75 D N 0.168 120.581 120.400 0.022 0.000 2.264 75 D HA -0.037 4.606 4.640 0.005 0.000 0.208 75 D C 1.155 177.423 176.300 -0.054 0.000 0.966 75 D CA 0.879 54.849 54.000 -0.051 0.000 0.864 75 D CB -0.224 40.478 40.800 -0.163 0.000 0.933 75 D HN 0.452 nan 8.370 nan 0.000 0.499 76 F N 0.853 120.869 119.950 0.110 0.000 2.765 76 F HA 0.239 4.769 4.527 0.005 0.000 0.302 76 F C 2.258 178.076 175.800 0.030 0.000 1.111 76 F CA -0.258 57.805 58.000 0.105 0.000 1.359 76 F CB -0.015 39.031 39.000 0.076 0.000 1.097 76 F HN -0.126 nan 8.300 nan 0.000 0.577 77 A N 1.383 124.300 122.820 0.162 0.000 1.858 77 A HA -0.228 4.095 4.320 0.005 0.000 0.216 77 A C 2.035 179.650 177.584 0.050 0.000 1.190 77 A CA 1.886 53.974 52.037 0.085 0.000 0.617 77 A CB -0.894 18.136 19.000 0.050 0.000 0.827 77 A HN 0.429 nan 8.150 nan 0.000 0.443 78 N N 0.097 118.813 118.700 0.027 0.000 2.471 78 N HA 0.029 4.772 4.740 0.005 0.000 0.205 78 N C -0.322 175.184 175.510 -0.007 0.000 1.251 78 N CA 0.303 53.354 53.050 0.002 0.000 0.843 78 N CB -0.132 38.347 38.487 -0.013 0.000 1.044 78 N HN 0.444 nan 8.380 nan 0.000 0.461 79 K N -0.538 119.871 120.400 0.015 0.000 2.375 79 K HA 0.339 4.662 4.320 0.005 0.000 0.249 79 K C -0.891 175.717 176.600 0.013 0.000 0.942 79 K CA -0.667 55.623 56.287 0.004 0.000 0.806 79 K CB 1.810 34.304 32.500 -0.009 0.000 1.227 79 K HN -0.139 nan 8.250 nan 0.000 0.430 80 T N 2.801 117.328 114.554 -0.045 0.000 2.728 80 T HA 0.357 4.710 4.350 0.005 0.000 0.296 80 T C -0.163 174.552 174.700 0.027 0.000 0.940 80 T CA -0.363 61.659 62.100 -0.129 0.000 1.013 80 T CB -0.086 68.540 68.868 -0.404 0.000 0.912 80 T HN 0.229 nan 8.240 nan 0.000 0.484 81 I N 2.537 123.206 120.570 0.166 0.000 2.460 81 I HA 0.618 4.791 4.170 0.005 0.000 0.298 81 I C 0.762 177.184 176.117 0.509 0.000 0.989 81 I CA -0.335 61.182 61.300 0.362 0.000 1.173 81 I CB 1.858 40.042 38.000 0.307 0.000 1.338 81 I HN 0.675 nan 8.210 nan 0.000 0.456 82 G N 6.024 115.185 108.800 0.602 0.000 2.609 82 G HA2 0.724 4.687 3.960 0.005 0.000 0.308 82 G HA3 0.724 4.687 3.960 0.005 0.000 0.308 82 G C -1.202 173.920 174.900 0.369 0.000 1.369 82 G CA -0.491 44.969 45.100 0.600 0.000 0.958 82 G HN 0.419 nan 8.290 nan 0.000 0.499 83 L N 1.979 123.360 121.223 0.264 0.000 2.313 83 L HA 0.602 4.945 4.340 0.005 0.000 0.283 83 L C -0.529 176.198 176.870 -0.238 0.000 1.013 83 L CA -1.069 53.781 54.840 0.016 0.000 0.816 83 L CB 2.297 44.358 42.059 0.002 0.000 1.236 83 L HN 0.224 nan 8.230 nan 0.000 0.419 84 V N 2.144 121.879 119.914 -0.298 0.000 2.443 84 V HA 0.420 4.543 4.120 0.005 0.000 0.272 84 V C 0.344 176.236 176.094 -0.338 0.000 1.002 84 V CA -0.571 61.460 62.300 -0.448 0.000 0.840 84 V CB 1.303 32.840 31.823 -0.475 0.000 1.042 84 V HN 0.853 nan 8.190 nan 0.000 0.446 85 G N 4.550 113.110 108.800 -0.400 0.000 2.322 85 G HA2 0.617 4.580 3.960 0.005 0.000 0.309 85 G HA3 0.617 4.580 3.960 0.005 0.000 0.309 85 G C -0.313 174.361 174.900 -0.376 0.000 1.121 85 G CA -0.502 44.371 45.100 -0.379 0.000 0.886 85 G HN 0.381 nan 8.290 nan 0.000 0.447 86 L N 1.180 122.250 121.223 -0.254 0.000 2.472 86 L HA 0.706 5.049 4.340 0.005 0.000 0.260 86 L C 1.010 177.745 176.870 -0.226 0.000 1.209 86 L CA 0.465 55.193 54.840 -0.187 0.000 0.817 86 L CB 0.686 42.690 42.059 -0.092 0.000 1.106 86 L HN 0.752 nan 8.230 nan 0.000 0.479 87 G N 0.351 109.091 108.800 -0.100 0.000 2.356 87 G HA2 0.215 4.178 3.960 0.005 0.000 0.294 87 G HA3 0.215 4.178 3.960 0.005 0.000 0.294 87 G C -2.067 173.043 174.900 0.350 0.000 1.423 87 G CA -0.465 44.639 45.100 0.006 0.000 0.806 87 G HN 0.460 nan 8.290 nan 0.000 0.527 88 D N 0.391 121.068 120.400 0.462 0.000 2.454 88 D HA 0.223 4.866 4.640 0.005 0.000 0.247 88 D C 1.481 177.957 176.300 0.292 0.000 1.129 88 D CA -0.490 53.752 54.000 0.403 0.000 0.877 88 D CB 1.591 42.641 40.800 0.416 0.000 1.082 88 D HN 0.549 nan 8.370 nan 0.000 0.537 89 Q N 1.985 121.629 119.800 -0.261 0.000 2.297 89 Q HA -0.108 4.235 4.340 0.005 0.000 0.204 89 Q C -0.128 175.758 176.000 -0.190 0.000 0.962 89 Q CA 0.999 56.343 55.803 -0.764 0.000 0.879 89 Q CB 0.338 28.328 28.738 -1.248 0.000 0.947 89 Q HN 0.197 nan 8.270 nan 0.000 0.462 90 D N 1.028 121.381 120.400 -0.078 0.000 2.201 90 D HA -0.029 4.614 4.640 0.005 0.000 0.209 90 D C 1.308 177.558 176.300 -0.083 0.000 0.961 90 D CA 1.554 55.524 54.000 -0.049 0.000 0.861 90 D CB -0.073 40.707 40.800 -0.033 0.000 0.997 90 D HN 0.233 nan 8.370 nan 0.000 0.486 91 T N -0.861 113.610 114.554 -0.140 0.000 3.081 91 T HA 0.028 4.380 4.350 0.005 0.000 0.255 91 T C -0.142 174.149 174.700 -0.681 0.000 1.113 91 T CA 0.330 62.176 62.100 -0.423 0.000 1.082 91 T CB 0.082 68.617 68.868 -0.556 0.000 0.939 91 T HN 0.135 nan 8.240 nan 0.000 0.506 92 Y N 0.454 120.789 120.300 0.057 0.000 2.513 92 Y HA 0.458 5.011 4.550 0.004 0.000 0.341 92 Y C 1.247 177.212 175.900 0.109 0.000 1.075 92 Y CA -0.932 57.219 58.100 0.084 0.000 1.190 92 Y CB 0.365 38.888 38.460 0.105 0.000 1.111 92 Y HN -0.107 nan 8.280 nan 0.000 0.644 93 S N 0.438 116.242 115.700 0.173 0.000 2.351 93 S HA -0.175 4.298 4.470 0.005 0.000 0.220 93 S C 1.769 176.526 174.600 0.263 0.000 1.035 93 S CA 1.702 60.015 58.200 0.189 0.000 1.031 93 S CB 0.044 63.311 63.200 0.111 0.000 0.928 93 S HN 0.616 nan 8.310 nan 0.000 0.433 94 E N 1.044 121.366 120.200 0.203 0.000 2.333 94 E HA -0.055 4.298 4.350 0.005 0.000 0.198 94 E C 0.765 177.479 176.600 0.190 0.000 1.007 94 E CA 0.795 57.303 56.400 0.180 0.000 0.845 94 E CB -0.355 29.420 29.700 0.126 0.000 0.766 94 E HN 0.679 nan 8.360 nan 0.000 0.507 95 T N -1.307 113.377 114.554 0.217 0.000 3.103 95 T HA 0.424 4.777 4.350 0.005 0.000 0.352 95 T C -0.994 173.814 174.700 0.179 0.000 1.048 95 T CA -0.837 61.350 62.100 0.146 0.000 1.175 95 T CB -0.255 68.671 68.868 0.096 0.000 1.029 95 T HN -0.056 nan 8.240 nan 0.000 0.498 96 F N 3.810 123.697 119.950 -0.104 0.000 2.460 96 F HA 0.649 5.178 4.527 0.003 0.000 0.341 96 F C 0.655 176.238 175.800 -0.361 0.000 1.130 96 F CA -0.625 57.244 58.000 -0.219 0.000 0.962 96 F CB 1.099 39.901 39.000 -0.330 0.000 1.171 96 F HN 1.085 nan 8.300 nan 0.000 0.436 97 A N 4.148 126.516 122.820 -0.753 0.000 2.783 97 A HA -0.282 4.041 4.320 0.005 0.000 0.292 97 A C 1.548 178.791 177.584 -0.569 0.000 1.495 97 A CA 1.503 53.049 52.037 -0.818 0.000 0.787 97 A CB -2.338 15.851 19.000 -1.352 0.000 1.017 97 A HN 0.901 nan 8.150 nan 0.000 0.516 98 E N -0.849 119.136 120.200 -0.357 0.000 2.106 98 E HA -0.055 4.298 4.350 0.005 0.000 0.192 98 E C 2.368 178.820 176.600 -0.247 0.000 0.984 98 E CA 0.721 56.962 56.400 -0.264 0.000 0.806 98 E CB -0.316 29.285 29.700 -0.165 0.000 0.750 98 E HN 0.882 nan 8.360 nan 0.000 0.458 99 G N 1.829 110.531 108.800 -0.163 0.000 2.597 99 G HA2 -0.327 3.636 3.960 0.005 0.000 0.222 99 G HA3 -0.327 3.636 3.960 0.005 0.000 0.222 99 G C 1.514 176.336 174.900 -0.129 0.000 1.135 99 G CA 1.054 46.137 45.100 -0.028 0.000 0.759 99 G HN 0.186 nan 8.290 nan 0.000 0.595 100 I N -0.121 120.299 120.570 -0.249 0.000 2.361 100 I HA -0.062 4.111 4.170 0.005 0.000 0.251 100 I C 2.265 178.275 176.117 -0.179 0.000 1.133 100 I CA 0.349 61.491 61.300 -0.263 0.000 1.413 100 I CB -0.457 37.360 38.000 -0.305 0.000 1.073 100 I HN 0.229 nan 8.210 nan 0.000 0.424 101 F N 0.862 120.610 119.950 -0.338 0.000 2.202 101 F HA -0.275 4.255 4.527 0.005 0.000 0.301 101 F C 2.573 178.261 175.800 -0.187 0.000 1.082 101 F CA 1.798 59.631 58.000 -0.280 0.000 1.313 101 F CB -0.468 38.313 39.000 -0.365 0.000 1.024 101 F HN 0.257 nan 8.300 nan 0.000 0.495 102 H N 0.435 119.374 119.070 -0.218 0.000 2.256 102 H HA -0.126 4.434 4.556 0.006 0.000 0.299 102 H C 2.583 177.720 175.328 -0.318 0.000 1.071 102 H CA 2.151 58.033 56.048 -0.276 0.000 1.280 102 H CB -1.048 28.635 29.762 -0.132 0.000 1.370 102 H HN 0.296 nan 8.280 nan 0.000 0.490 103 I N 0.508 120.984 120.570 -0.158 0.000 2.236 103 I HA -0.357 3.816 4.170 0.005 0.000 0.249 103 I C 2.573 178.450 176.117 -0.400 0.000 1.102 103 I CA 1.612 62.745 61.300 -0.279 0.000 1.365 103 I CB -0.526 37.254 38.000 -0.366 0.000 1.051 103 I HN 0.145 nan 8.210 nan 0.000 0.420 104 Y N 2.125 122.162 120.300 -0.437 0.000 2.181 104 Y HA -0.250 4.303 4.550 0.006 0.000 0.288 104 Y C 2.493 178.103 175.900 -0.483 0.000 1.146 104 Y CA 1.618 59.464 58.100 -0.423 0.000 1.164 104 Y CB -0.234 38.027 38.460 -0.331 0.000 0.982 104 Y HN 0.158 nan 8.280 nan 0.000 0.515 105 E N 0.382 120.224 120.200 -0.596 0.000 2.187 105 E HA -0.256 4.097 4.350 0.005 0.000 0.199 105 E C 1.891 178.197 176.600 -0.491 0.000 1.004 105 E CA 1.810 57.885 56.400 -0.542 0.000 0.813 105 E CB -0.171 29.277 29.700 -0.420 0.000 0.736 105 E HN 0.617 nan 8.360 nan 0.000 0.468 106 K N -0.117 119.957 120.400 -0.543 0.000 2.214 106 K HA 0.146 4.469 4.320 0.005 0.000 0.201 106 K C 2.127 178.276 176.600 -0.752 0.000 1.049 106 K CA 0.607 56.586 56.287 -0.514 0.000 0.978 106 K CB 0.147 32.408 32.500 -0.397 0.000 0.842 106 K HN -0.020 nan 8.250 nan 0.000 0.474 107 A N 2.699 124.841 122.820 -1.129 0.000 2.067 107 A HA -0.164 4.159 4.320 0.005 0.000 0.219 107 A C 1.894 179.194 177.584 -0.474 0.000 1.158 107 A CA 1.283 52.761 52.037 -0.930 0.000 0.661 107 A CB -0.498 18.043 19.000 -0.766 0.000 0.801 107 A HN 0.353 nan 8.150 nan 0.000 0.452 108 K N -0.033 119.966 120.400 -0.668 0.000 2.520 108 K HA -0.023 4.300 4.320 0.005 0.000 0.197 108 K C 1.434 177.899 176.600 -0.226 0.000 1.044 108 K CA 1.252 57.238 56.287 -0.501 0.000 0.938 108 K CB -0.411 31.666 32.500 -0.704 0.000 0.767 108 K HN 0.280 nan 8.250 nan 0.000 0.481 109 A N 1.065 123.776 122.820 -0.182 0.000 2.208 109 A HA 0.213 4.536 4.320 0.005 0.000 0.209 109 A C 1.154 178.740 177.584 0.004 0.000 1.161 109 A CA 0.595 52.597 52.037 -0.058 0.000 0.782 109 A CB -0.125 18.867 19.000 -0.013 0.000 0.816 109 A HN 0.533 nan 8.150 nan 0.000 0.477 110 G N -0.776 108.032 108.800 0.013 0.000 3.119 110 G HA2 0.462 4.425 3.960 0.005 0.000 0.206 110 G HA3 0.462 4.425 3.960 0.005 0.000 0.206 110 G C -0.560 174.350 174.900 0.016 0.000 1.313 110 G CA -0.639 44.487 45.100 0.043 0.000 1.010 110 G HN 0.194 nan 8.290 nan 0.000 0.578 111 K N 0.354 120.765 120.400 0.019 0.000 2.268 111 K HA 0.496 4.819 4.320 0.005 0.000 0.276 111 K C -1.072 175.550 176.600 0.036 0.000 1.080 111 K CA -0.334 55.958 56.287 0.008 0.000 0.910 111 K CB 0.842 33.324 32.500 -0.029 0.000 1.163 111 K HN 0.110 nan 8.250 nan 0.000 0.465 112 V N 5.915 125.871 119.914 0.071 0.000 2.370 112 V HA 0.300 4.422 4.120 0.005 0.000 0.283 112 V C 0.021 176.210 176.094 0.158 0.000 1.023 112 V CA -0.792 61.592 62.300 0.139 0.000 0.857 112 V CB 0.966 32.886 31.823 0.161 0.000 0.985 112 V HN 0.620 nan 8.190 nan 0.000 0.443 113 V N 1.597 121.634 119.914 0.205 0.000 3.046 113 V HA 1.068 5.191 4.120 0.005 0.000 0.316 113 V C 0.745 177.032 176.094 0.321 0.000 1.104 113 V CA -0.014 62.403 62.300 0.193 0.000 1.006 113 V CB 1.448 33.334 31.823 0.104 0.000 1.058 113 V HN 1.375 nan 8.190 nan 0.000 0.440 114 G N 0.638 109.613 108.800 0.291 0.000 2.154 114 G HA2 -0.162 3.801 3.960 0.005 0.000 0.186 114 G HA3 -0.162 3.801 3.960 0.005 0.000 0.186 114 G C -0.044 175.192 174.900 0.560 0.000 1.000 114 G CA 0.023 45.468 45.100 0.576 0.000 0.664 114 G HN 1.084 nan 8.290 nan 0.000 0.513 115 Q N 1.394 121.379 119.800 0.308 0.000 2.286 115 Q HA 0.482 4.825 4.340 0.005 0.000 0.290 115 Q C 0.835 176.975 176.000 0.234 0.000 1.049 115 Q CA 1.365 57.300 55.803 0.220 0.000 0.923 115 Q CB 0.820 29.645 28.738 0.145 0.000 1.183 115 Q HN 0.722 nan 8.270 nan 0.000 0.383 116 T N -1.857 112.829 114.554 0.219 0.000 2.906 116 T HA 0.628 4.981 4.350 0.005 0.000 0.295 116 T C -0.102 174.690 174.700 0.153 0.000 1.075 116 T CA -0.909 61.326 62.100 0.224 0.000 1.005 116 T CB 1.716 70.744 68.868 0.266 0.000 1.136 116 T HN 0.444 nan 8.240 nan 0.000 0.498 117 S N 0.006 115.787 115.700 0.133 0.000 2.600 117 S HA 0.281 4.754 4.470 0.005 0.000 0.265 117 S C 1.034 175.618 174.600 -0.026 0.000 1.325 117 S CA -0.083 58.142 58.200 0.041 0.000 1.002 117 S CB 0.241 63.488 63.200 0.077 0.000 0.921 117 S HN 0.798 nan 8.310 nan 0.000 0.554 118 T N 1.884 116.339 114.554 -0.165 0.000 3.060 118 T HA 0.156 4.509 4.350 0.005 0.000 0.249 118 T C -0.441 174.378 174.700 0.197 0.000 1.079 118 T CA -0.109 61.857 62.100 -0.223 0.000 1.013 118 T CB -0.326 68.310 68.868 -0.387 0.000 0.975 118 T HN 0.612 nan 8.240 nan 0.000 0.518 119 D N 1.244 121.735 120.400 0.150 0.000 2.525 119 D HA 0.323 4.966 4.640 0.005 0.000 0.235 119 D C 1.456 177.821 176.300 0.109 0.000 1.137 119 D CA 1.356 55.425 54.000 0.116 0.000 0.868 119 D CB 0.207 41.055 40.800 0.080 0.000 1.180 119 D HN 0.297 nan 8.370 nan 0.000 0.465 120 G N 1.108 109.891 108.800 -0.029 0.000 2.184 120 G HA2 -0.291 3.672 3.960 0.005 0.000 0.264 120 G HA3 -0.291 3.672 3.960 0.005 0.000 0.264 120 G C -0.153 174.410 174.900 -0.561 0.000 0.975 120 G CA 0.163 45.128 45.100 -0.226 0.000 0.642 120 G HN 0.460 nan 8.290 nan 0.000 0.536 121 Y N 0.565 120.664 120.300 -0.335 0.000 2.446 121 Y HA 0.721 5.273 4.550 0.002 0.000 0.338 121 Y C 0.466 176.133 175.900 -0.388 0.000 1.055 121 Y CA -0.912 57.074 58.100 -0.192 0.000 1.101 121 Y CB 1.600 40.304 38.460 0.407 0.000 1.221 121 Y HN 0.215 nan 8.280 nan 0.000 0.460 122 H N 4.666 123.918 119.070 0.303 0.000 2.991 122 H HA 0.358 4.916 4.556 0.002 0.000 0.304 122 H C -1.392 174.015 175.328 0.132 0.000 1.040 122 H CA -0.843 55.275 56.048 0.117 0.000 1.410 122 H CB 0.712 30.486 29.762 0.019 0.000 1.529 122 H HN 0.637 nan 8.280 nan 0.000 0.509 123 F N -1.855 118.130 119.950 0.059 0.000 2.654 123 F HA 0.567 5.097 4.527 0.005 0.000 0.308 123 F C 0.739 176.575 175.800 0.059 0.000 1.108 123 F CA -0.906 57.107 58.000 0.022 0.000 0.957 123 F CB 0.563 39.581 39.000 0.031 0.000 1.309 123 F HN 0.299 nan 8.300 nan 0.000 0.446 124 E N 1.041 121.312 120.200 0.119 0.000 2.076 124 E HA 0.603 4.956 4.350 0.005 0.000 0.190 124 E C 0.507 177.161 176.600 0.091 0.000 0.979 124 E CA 1.168 57.587 56.400 0.031 0.000 0.807 124 E CB -0.302 29.435 29.700 0.062 0.000 0.761 124 E HN 1.318 nan 8.360 nan 0.000 0.454 125 A N -1.447 121.582 122.820 0.348 0.000 2.609 125 A HA 0.735 5.058 4.320 0.005 0.000 0.291 125 A C -0.641 177.223 177.584 0.466 0.000 1.096 125 A CA 0.183 52.428 52.037 0.347 0.000 0.684 125 A CB 1.817 20.911 19.000 0.157 0.000 1.282 125 A HN 0.821 nan 8.150 nan 0.000 0.412 126 S N -0.473 115.404 115.700 0.295 0.000 2.581 126 S HA 0.297 4.770 4.470 0.005 0.000 0.306 126 S C -0.153 174.404 174.600 -0.071 0.000 1.080 126 S CA -0.361 57.893 58.200 0.089 0.000 0.925 126 S CB 1.084 64.266 63.200 -0.030 0.000 1.128 126 S HN 0.736 nan 8.310 nan 0.000 0.451 127 K N 2.805 123.064 120.400 -0.236 0.000 2.442 127 K HA 0.183 4.505 4.320 0.005 0.000 0.198 127 K C 1.840 178.081 176.600 -0.597 0.000 1.042 127 K CA 1.365 57.304 56.287 -0.580 0.000 0.958 127 K CB -0.119 31.967 32.500 -0.690 0.000 0.766 127 K HN 0.629 nan 8.250 nan 0.000 0.474 128 A N -0.020 122.630 122.820 -0.282 0.000 2.016 128 A HA 0.032 4.355 4.320 0.005 0.000 0.217 128 A C 0.584 178.144 177.584 -0.040 0.000 1.162 128 A CA 0.265 52.189 52.037 -0.188 0.000 0.662 128 A CB 0.110 18.910 19.000 -0.334 0.000 0.812 128 A HN 0.026 nan 8.150 nan 0.000 0.450 129 V N 1.569 121.504 119.914 0.034 0.000 2.572 129 V HA 0.284 4.407 4.120 0.005 0.000 0.291 129 V C -0.022 176.010 176.094 -0.104 0.000 1.039 129 V CA 0.195 62.514 62.300 0.031 0.000 1.055 129 V CB 0.949 32.807 31.823 0.059 0.000 0.969 129 V HN 0.452 nan 8.190 nan 0.000 0.482 130 E N 2.695 122.836 120.200 -0.098 0.000 2.321 130 E HA 0.427 4.780 4.350 0.005 0.000 0.281 130 E C 0.449 177.010 176.600 -0.065 0.000 0.910 130 E CA 0.103 56.431 56.400 -0.119 0.000 0.770 130 E CB 1.698 31.273 29.700 -0.210 0.000 1.225 130 E HN 0.850 nan 8.360 nan 0.000 0.417 131 G N 2.340 111.115 108.800 -0.042 0.000 2.321 131 G HA2 -0.228 3.735 3.960 0.005 0.000 0.287 131 G HA3 -0.228 3.735 3.960 0.005 0.000 0.287 131 G C 0.952 175.835 174.900 -0.028 0.000 1.018 131 G CA 1.370 46.458 45.100 -0.019 0.000 0.855 131 G HN 1.411 nan 8.290 nan 0.000 0.507 132 G N -1.484 107.287 108.800 -0.047 0.000 2.194 132 G HA2 -0.085 3.878 3.960 0.005 0.000 0.236 132 G HA3 -0.085 3.878 3.960 0.005 0.000 0.236 132 G C 0.269 175.117 174.900 -0.086 0.000 0.987 132 G CA 1.253 46.318 45.100 -0.058 0.000 0.635 132 G HN 1.919 nan 8.290 nan 0.000 0.520 133 K N -0.758 119.590 120.400 -0.086 0.000 2.522 133 K HA 0.694 5.017 4.320 0.005 0.000 0.275 133 K C -0.367 176.190 176.600 -0.071 0.000 1.006 133 K CA -1.403 54.805 56.287 -0.130 0.000 0.890 133 K CB 0.980 33.443 32.500 -0.062 0.000 1.475 133 K HN 0.012 nan 8.250 nan 0.000 0.441 134 F N 0.887 120.786 119.950 -0.085 0.000 2.602 134 F HA -0.071 4.461 4.527 0.008 0.000 0.367 134 F C 1.816 177.538 175.800 -0.131 0.000 1.126 134 F CA -0.740 57.162 58.000 -0.163 0.000 1.321 134 F CB 0.976 39.829 39.000 -0.244 0.000 1.094 134 F HN 0.209 nan 8.300 nan 0.000 0.594 135 V N 2.741 122.679 119.914 0.040 0.000 2.970 135 V HA -0.023 4.099 4.120 0.005 0.000 0.260 135 V C 1.119 177.238 176.094 0.042 0.000 1.100 135 V CA 1.685 63.956 62.300 -0.048 0.000 1.122 135 V CB -0.710 30.975 31.823 -0.229 0.000 0.721 135 V HN 0.970 nan 8.190 nan 0.000 0.483 136 G N -1.477 107.318 108.800 -0.009 0.000 2.664 136 G HA2 0.459 4.422 3.960 0.005 0.000 0.303 136 G HA3 0.459 4.422 3.960 0.005 0.000 0.303 136 G C -1.641 173.144 174.900 -0.191 0.000 1.243 136 G CA -0.594 44.497 45.100 -0.015 0.000 0.826 136 G HN -0.036 nan 8.290 nan 0.000 0.498 137 L N 0.279 121.182 121.223 -0.534 0.000 2.439 137 L HA 0.667 5.010 4.340 0.005 0.000 0.269 137 L C -0.305 176.225 176.870 -0.567 0.000 1.179 137 L CA -0.150 54.293 54.840 -0.662 0.000 0.828 137 L CB 1.396 42.677 42.059 -1.297 0.000 1.106 137 L HN 0.266 nan 8.230 nan 0.000 0.467 138 V N 6.195 125.823 119.914 -0.477 0.000 2.483 138 V HA 0.424 4.547 4.120 0.005 0.000 0.297 138 V C -0.240 175.731 176.094 -0.206 0.000 1.027 138 V CA -0.631 61.300 62.300 -0.615 0.000 0.855 138 V CB 1.583 32.616 31.823 -1.317 0.000 0.995 138 V HN 0.526 nan 8.190 nan 0.000 0.424 139 I N 3.892 124.334 120.570 -0.213 0.000 2.392 139 I HA 0.468 4.641 4.170 0.005 0.000 0.295 139 I C -0.281 175.861 176.117 0.041 0.000 0.985 139 I CA -0.125 61.147 61.300 -0.046 0.000 1.221 139 I CB 1.794 39.739 38.000 -0.092 0.000 1.366 139 I HN 0.591 nan 8.210 nan 0.000 0.467 140 D N 5.665 126.153 120.400 0.146 0.000 2.408 140 D HA 0.162 4.805 4.640 0.005 0.000 0.261 140 D C 0.700 177.061 176.300 0.102 0.000 1.190 140 D CA -0.235 53.880 54.000 0.190 0.000 0.910 140 D CB 1.155 42.146 40.800 0.318 0.000 1.097 140 D HN 0.358 nan 8.370 nan 0.000 0.522 141 E N 1.605 121.845 120.200 0.067 0.000 2.208 141 E HA -0.086 4.266 4.350 0.005 0.000 0.193 141 E C 0.883 177.511 176.600 0.047 0.000 0.988 141 E CA 0.608 57.032 56.400 0.040 0.000 0.828 141 E CB 0.476 30.189 29.700 0.021 0.000 0.763 141 E HN 0.620 nan 8.360 nan 0.000 0.478 142 D N 1.102 121.544 120.400 0.070 0.000 2.084 142 D HA -0.120 4.523 4.640 0.005 0.000 0.194 142 D C 1.332 177.661 176.300 0.048 0.000 0.990 142 D CA 1.056 55.094 54.000 0.065 0.000 0.826 142 D CB 0.040 40.896 40.800 0.094 0.000 0.971 142 D HN 0.247 nan 8.370 nan 0.000 0.453 143 N N -0.065 118.667 118.700 0.052 0.000 2.348 143 N HA -0.014 4.729 4.740 0.005 0.000 0.183 143 N C 0.635 176.160 175.510 0.024 0.000 1.094 143 N CA 0.198 53.267 53.050 0.032 0.000 0.885 143 N CB 0.367 38.870 38.487 0.026 0.000 1.065 143 N HN 0.253 nan 8.380 nan 0.000 0.472 144 Q N 0.598 120.416 119.800 0.031 0.000 2.182 144 Q HA 0.127 4.470 4.340 0.005 0.000 0.305 144 Q C -0.248 175.759 176.000 0.012 0.000 0.880 144 Q CA -0.113 55.696 55.803 0.010 0.000 1.131 144 Q CB 0.954 29.684 28.738 -0.013 0.000 1.237 144 Q HN 0.194 nan 8.270 nan 0.000 0.447 145 D N 2.226 122.636 120.400 0.016 0.000 2.133 145 D HA -0.242 4.401 4.640 0.005 0.000 0.195 145 D C 1.265 177.567 176.300 0.004 0.000 0.997 145 D CA 2.144 56.151 54.000 0.011 0.000 0.840 145 D CB 0.309 41.114 40.800 0.010 0.000 0.947 145 D HN 0.382 nan 8.370 nan 0.000 0.452 146 D N -0.417 119.984 120.400 0.001 0.000 2.378 146 D HA -0.126 4.517 4.640 0.005 0.000 0.222 146 D C 1.689 177.987 176.300 -0.002 0.000 0.980 146 D CA 0.520 54.520 54.000 -0.000 0.000 0.907 146 D CB -0.445 40.354 40.800 -0.001 0.000 0.899 146 D HN 0.399 nan 8.370 nan 0.000 0.527 147 L N -0.442 120.776 121.223 -0.007 0.000 2.607 147 L HA 0.150 4.493 4.340 0.005 0.000 0.228 147 L C 1.870 178.743 176.870 0.004 0.000 1.123 147 L CA 0.137 54.971 54.840 -0.011 0.000 0.890 147 L CB -0.103 41.931 42.059 -0.042 0.000 1.103 147 L HN -0.027 nan 8.230 nan 0.000 0.468 148 T N -0.323 114.235 114.554 0.006 0.000 2.674 148 T HA -0.182 4.171 4.350 0.005 0.000 0.265 148 T C 1.408 176.118 174.700 0.017 0.000 1.039 148 T CA 1.665 63.770 62.100 0.008 0.000 1.150 148 T CB -0.108 68.759 68.868 -0.001 0.000 0.864 148 T HN 0.306 nan 8.240 nan 0.000 0.427 149 D N 1.199 121.609 120.400 0.015 0.000 2.123 149 D HA -0.128 4.515 4.640 0.005 0.000 0.196 149 D C 2.309 178.632 176.300 0.038 0.000 0.992 149 D CA 1.431 55.444 54.000 0.023 0.000 0.833 149 D CB -0.313 40.497 40.800 0.016 0.000 0.954 149 D HN 0.737 nan 8.370 nan 0.000 0.455 150 E N 0.860 121.081 120.200 0.036 0.000 2.072 150 E HA -0.108 4.245 4.350 0.005 0.000 0.190 150 E C 2.138 178.783 176.600 0.074 0.000 0.982 150 E CA 0.462 56.890 56.400 0.048 0.000 0.803 150 E CB -0.255 29.467 29.700 0.036 0.000 0.755 150 E HN 0.122 nan 8.360 nan 0.000 0.453 151 R N 0.677 121.221 120.500 0.074 0.000 2.083 151 R HA -0.086 4.257 4.340 0.005 0.000 0.237 151 R C 2.500 178.890 176.300 0.151 0.000 1.137 151 R CA 1.879 58.045 56.100 0.111 0.000 0.951 151 R CB -0.437 29.917 30.300 0.089 0.000 0.851 151 R HN 0.262 nan 8.270 nan 0.000 0.434 152 I N 0.526 121.163 120.570 0.112 0.000 2.127 152 I HA -0.303 3.870 4.170 0.005 0.000 0.241 152 I C 2.980 179.199 176.117 0.169 0.000 1.075 152 I CA 1.699 63.089 61.300 0.150 0.000 1.334 152 I CB -0.752 37.299 38.000 0.086 0.000 1.040 152 I HN 0.352 nan 8.210 nan 0.000 0.405 153 S N 1.113 116.878 115.700 0.109 0.000 2.374 153 S HA -0.270 4.203 4.470 0.005 0.000 0.227 153 S C 2.134 176.794 174.600 0.101 0.000 1.037 153 S CA 1.895 60.147 58.200 0.088 0.000 1.024 153 S CB -0.442 62.794 63.200 0.059 0.000 0.861 153 S HN 0.363 nan 8.310 nan 0.000 0.456 154 K N -0.997 119.479 120.400 0.126 0.000 2.025 154 K HA -0.099 4.224 4.320 0.005 0.000 0.207 154 K C 1.847 178.547 176.600 0.167 0.000 1.049 154 K CA 1.318 57.682 56.287 0.129 0.000 0.933 154 K CB -0.285 32.297 32.500 0.138 0.000 0.714 154 K HN 0.661 nan 8.250 nan 0.000 0.438 155 W N 1.501 122.826 121.300 0.041 0.000 2.338 155 W HA -0.216 4.445 4.660 0.002 0.000 0.304 155 W C 1.751 178.289 176.519 0.032 0.000 1.212 155 W CA 1.155 58.525 57.345 0.041 0.000 1.264 155 W CB -0.356 29.124 29.460 0.032 0.000 1.142 155 W HN -0.245 nan 8.180 nan 0.000 0.512 156 V N 0.692 120.640 119.914 0.055 0.000 2.490 156 V HA -0.270 3.853 4.120 0.005 0.000 0.250 156 V C 2.459 178.480 176.094 -0.121 0.000 1.061 156 V CA 2.205 64.444 62.300 -0.102 0.000 1.064 156 V CB -0.810 31.026 31.823 0.020 0.000 0.670 156 V HN 0.118 nan 8.190 nan 0.000 0.461 157 E N 0.369 120.540 120.200 -0.048 0.000 2.017 157 E HA -0.276 4.077 4.350 0.005 0.000 0.193 157 E C 2.309 178.865 176.600 -0.074 0.000 0.997 157 E CA 2.014 58.393 56.400 -0.035 0.000 0.804 157 E CB -0.400 29.304 29.700 0.006 0.000 0.757 157 E HN 0.744 nan 8.360 nan 0.000 0.448 158 Q N 0.046 119.787 119.800 -0.098 0.000 2.234 158 Q HA -0.123 4.220 4.340 0.005 0.000 0.206 158 Q C 2.083 177.973 176.000 -0.183 0.000 0.980 158 Q CA 1.529 57.264 55.803 -0.113 0.000 0.869 158 Q CB 0.127 28.813 28.738 -0.086 0.000 0.912 158 Q HN 0.136 nan 8.270 nan 0.000 0.436 159 V N 0.717 120.435 119.914 -0.327 0.000 2.331 159 V HA -0.182 3.941 4.120 0.005 0.000 0.242 159 V C 2.427 178.482 176.094 -0.065 0.000 1.034 159 V CA 1.351 63.476 62.300 -0.291 0.000 1.027 159 V CB -0.531 30.868 31.823 -0.706 0.000 0.667 159 V HN 0.451 nan 8.190 nan 0.000 0.457 160 R N 0.626 121.081 120.500 -0.074 0.000 2.346 160 R HA -0.346 3.997 4.340 0.005 0.000 0.244 160 R C 2.037 178.352 176.300 0.025 0.000 1.074 160 R CA 2.812 58.909 56.100 -0.006 0.000 0.910 160 R CB -1.506 28.784 30.300 -0.016 0.000 0.970 160 R HN 0.537 nan 8.270 nan 0.000 0.432 161 G N -0.361 108.438 108.800 -0.003 0.000 2.628 161 G HA2 -0.338 3.624 3.960 0.005 0.000 0.217 161 G HA3 -0.338 3.624 3.960 0.005 0.000 0.217 161 G C 1.649 176.536 174.900 -0.022 0.000 1.240 161 G CA 1.893 46.987 45.100 -0.010 0.000 0.792 161 G HN 0.514 nan 8.290 nan 0.000 0.593 162 S N 0.664 116.336 115.700 -0.046 0.000 2.359 162 S HA -0.038 4.435 4.470 0.005 0.000 0.224 162 S C 0.912 175.346 174.600 -0.277 0.000 1.035 162 S CA 0.821 58.917 58.200 -0.173 0.000 1.018 162 S CB -0.310 62.752 63.200 -0.230 0.000 0.876 162 S HN 0.235 nan 8.310 nan 0.000 0.448 163 F N 2.074 121.992 119.950 -0.053 0.000 2.605 163 F HA 0.596 5.125 4.527 0.004 0.000 0.352 163 F C 0.536 176.324 175.800 -0.019 0.000 1.236 163 F CA -0.558 57.425 58.000 -0.028 0.000 1.267 163 F CB -0.338 38.639 39.000 -0.038 0.000 1.632 163 F HN 0.116 nan 8.300 nan 0.000 0.639 164 A N 0.000 122.863 122.820 0.072 0.000 2.254 164 A HA 0.000 4.323 4.320 0.005 0.000 0.244 164 A CA 0.000 52.070 52.037 0.056 0.000 0.836 164 A CB 0.000 19.015 19.000 0.025 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486