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 2w73_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.017 176.000 0.028 0.000 1.003 3 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 3 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 4 L N 1.719 122.964 121.223 0.038 0.000 2.472 4 L HA 0.362 4.704 4.340 0.004 0.000 0.260 4 L C 1.153 178.065 176.870 0.071 0.000 1.209 4 L CA 0.564 55.446 54.840 0.070 0.000 0.817 4 L CB 0.467 42.584 42.059 0.096 0.000 1.106 4 L HN 0.914 nan 8.230 nan 0.000 0.479 5 T N -2.062 112.542 114.554 0.082 0.000 2.813 5 T HA 0.107 4.460 4.350 0.004 0.000 0.297 5 T C 1.047 175.795 174.700 0.080 0.000 1.036 5 T CA -0.283 61.857 62.100 0.068 0.000 1.044 5 T CB 0.449 69.354 68.868 0.062 0.000 0.993 5 T HN 0.673 nan 8.240 nan 0.000 0.535 6 E N 0.198 120.435 120.200 0.061 0.000 2.118 6 E HA -0.262 4.090 4.350 0.004 0.000 0.195 6 E C 1.970 178.615 176.600 0.075 0.000 0.992 6 E CA 1.650 58.087 56.400 0.060 0.000 0.804 6 E CB -0.095 29.629 29.700 0.040 0.000 0.741 6 E HN 0.900 nan 8.360 nan 0.000 0.458 7 E N 0.308 120.549 120.200 0.068 0.000 2.085 7 E HA -0.295 4.057 4.350 0.004 0.000 0.194 7 E C 2.162 178.816 176.600 0.091 0.000 0.994 7 E CA 1.554 57.993 56.400 0.065 0.000 0.801 7 E CB -0.062 29.666 29.700 0.047 0.000 0.743 7 E HN 0.287 nan 8.360 nan 0.000 0.453 8 Q N 0.194 120.069 119.800 0.125 0.000 2.050 8 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 8 Q C 2.158 178.376 176.000 0.362 0.000 0.980 8 Q CA 1.886 57.810 55.803 0.202 0.000 0.840 8 Q CB -0.091 28.789 28.738 0.237 0.000 0.898 8 Q HN 0.406 nan 8.270 nan 0.000 0.424 9 I N 0.464 121.217 120.570 0.306 0.000 2.286 9 I HA -0.252 3.920 4.170 0.004 0.000 0.248 9 I C 2.351 178.651 176.117 0.305 0.000 1.115 9 I CA 0.920 62.427 61.300 0.344 0.000 1.392 9 I CB -0.366 37.747 38.000 0.188 0.000 1.065 9 I HN 0.277 nan 8.210 nan 0.000 0.418 10 A N 0.252 123.183 122.820 0.185 0.000 1.933 10 A HA -0.252 4.070 4.320 0.004 0.000 0.218 10 A C 2.236 179.902 177.584 0.137 0.000 1.175 10 A CA 1.907 54.022 52.037 0.130 0.000 0.628 10 A CB -0.538 18.509 19.000 0.079 0.000 0.814 10 A HN 0.393 nan 8.150 nan 0.000 0.444 11 E N -0.916 119.342 120.200 0.096 0.000 2.077 11 E HA -0.143 4.209 4.350 0.004 0.000 0.193 11 E C 1.490 178.100 176.600 0.016 0.000 0.989 11 E CA 1.454 57.846 56.400 -0.013 0.000 0.800 11 E CB -0.296 29.300 29.700 -0.172 0.000 0.746 11 E HN 0.651 nan 8.360 nan 0.000 0.452 12 F N 0.702 120.797 119.950 0.242 0.000 2.206 12 F HA -0.019 4.511 4.527 0.004 0.000 0.298 12 F C 2.111 178.213 175.800 0.504 0.000 1.090 12 F CA 0.946 59.175 58.000 0.380 0.000 1.323 12 F CB -0.118 39.098 39.000 0.359 0.000 1.028 12 F HN -0.091 nan 8.300 nan 0.000 0.492 13 K N 0.256 120.971 120.400 0.526 0.000 2.057 13 K HA -0.234 4.089 4.320 0.004 0.000 0.207 13 K C 2.088 178.868 176.600 0.301 0.000 1.049 13 K CA 1.637 58.134 56.287 0.349 0.000 0.931 13 K CB -0.361 32.221 32.500 0.136 0.000 0.714 13 K HN 0.317 nan 8.250 nan 0.000 0.440 14 E N 0.919 121.256 120.200 0.229 0.000 2.058 14 E HA -0.229 4.123 4.350 0.004 0.000 0.194 14 E C 1.950 178.676 176.600 0.209 0.000 0.997 14 E CA 1.256 57.757 56.400 0.168 0.000 0.801 14 E CB -0.056 29.708 29.700 0.107 0.000 0.746 14 E HN 0.303 nan 8.360 nan 0.000 0.450 15 A N 0.573 123.574 122.820 0.301 0.000 1.902 15 A HA -0.163 4.159 4.320 0.004 0.000 0.217 15 A C 2.026 179.856 177.584 0.410 0.000 1.181 15 A CA 1.252 53.541 52.037 0.419 0.000 0.623 15 A CB -0.954 18.389 19.000 0.572 0.000 0.818 15 A HN 0.507 nan 8.150 nan 0.000 0.443 16 F N 1.925 121.927 119.950 0.087 0.000 2.126 16 F HA -0.253 4.279 4.527 0.008 0.000 0.299 16 F C 2.841 178.598 175.800 -0.071 0.000 1.096 16 F CA 2.213 60.007 58.000 -0.344 0.000 1.255 16 F CB -0.157 38.745 39.000 -0.164 0.000 0.997 16 F HN 0.348 nan 8.300 nan 0.000 0.479 17 S N 0.216 116.013 115.700 0.163 0.000 2.399 17 S HA -0.233 4.239 4.470 0.004 0.000 0.231 17 S C 1.965 176.550 174.600 -0.025 0.000 1.022 17 S CA 1.239 59.478 58.200 0.065 0.000 0.983 17 S CB -1.121 62.142 63.200 0.105 0.000 0.803 17 S HN 0.429 nan 8.310 nan 0.000 0.480 18 L N 0.331 121.553 121.223 -0.002 0.000 2.083 18 L HA 0.147 4.490 4.340 0.004 0.000 0.209 18 L C 1.959 178.691 176.870 -0.229 0.000 1.083 18 L CA 1.641 56.419 54.840 -0.103 0.000 0.752 18 L CB -0.731 41.263 42.059 -0.108 0.000 0.899 18 L HN 0.317 nan 8.230 nan 0.000 0.433 19 F N -0.887 118.925 119.950 -0.230 0.000 2.270 19 F HA 0.019 4.548 4.527 0.004 0.000 0.295 19 F C 1.170 176.775 175.800 -0.326 0.000 1.087 19 F CA 0.610 58.445 58.000 -0.275 0.000 1.365 19 F CB -0.271 38.517 39.000 -0.353 0.000 1.056 19 F HN 0.031 nan 8.300 nan 0.000 0.506 20 D N 0.833 121.063 120.400 -0.282 0.000 2.551 20 D HA 0.027 4.669 4.640 0.004 0.000 0.223 20 D C 1.187 177.416 176.300 -0.118 0.000 1.144 20 D CA 0.164 54.002 54.000 -0.270 0.000 1.025 20 D CB 0.129 40.687 40.800 -0.404 0.000 1.085 20 D HN -0.129 nan 8.370 nan 0.000 0.506 21 K N 1.294 121.643 120.400 -0.085 0.000 2.097 21 K HA -0.130 4.193 4.320 0.004 0.000 0.206 21 K C 1.191 177.770 176.600 -0.035 0.000 1.049 21 K CA 1.099 57.351 56.287 -0.058 0.000 0.933 21 K CB -0.103 32.366 32.500 -0.052 0.000 0.717 21 K HN 0.522 nan 8.250 nan 0.000 0.442 22 D N -1.090 119.294 120.400 -0.026 0.000 2.339 22 D HA 0.033 4.676 4.640 0.004 0.000 0.217 22 D C 1.039 177.339 176.300 0.002 0.000 1.050 22 D CA 0.764 54.758 54.000 -0.010 0.000 0.856 22 D CB -0.071 40.726 40.800 -0.005 0.000 0.922 22 D HN 0.209 nan 8.370 nan 0.000 0.518 23 G N 1.870 110.672 108.800 0.003 0.000 2.153 23 G HA2 -0.328 3.634 3.960 0.004 0.000 0.252 23 G HA3 -0.328 3.634 3.960 0.004 0.000 0.252 23 G C 0.602 175.532 174.900 0.049 0.000 0.994 23 G CA 0.644 45.762 45.100 0.029 0.000 0.698 23 G HN 0.569 nan 8.290 nan 0.000 0.521 24 D N -0.384 120.045 120.400 0.048 0.000 2.340 24 D HA 0.335 4.978 4.640 0.004 0.000 0.220 24 D C 1.818 178.173 176.300 0.091 0.000 1.039 24 D CA 0.845 54.878 54.000 0.056 0.000 0.866 24 D CB -0.541 40.282 40.800 0.039 0.000 0.913 24 D HN 1.571 nan 8.370 nan 0.000 0.523 25 G N -0.142 108.751 108.800 0.155 0.000 2.176 25 G HA2 -0.199 3.763 3.960 0.004 0.000 0.232 25 G HA3 -0.199 3.763 3.960 0.004 0.000 0.232 25 G C 0.342 175.444 174.900 0.337 0.000 0.986 25 G CA 0.421 45.668 45.100 0.245 0.000 0.643 25 G HN 0.899 nan 8.290 nan 0.000 0.522 26 T N -1.414 113.273 114.554 0.222 0.000 2.909 26 T HA 0.737 5.089 4.350 0.004 0.000 0.299 26 T C -0.462 174.265 174.700 0.045 0.000 1.073 26 T CA -0.836 61.375 62.100 0.184 0.000 0.999 26 T CB 2.478 71.418 68.868 0.120 0.000 1.098 26 T HN 0.597 nan 8.240 nan 0.000 0.477 27 I N 3.279 123.855 120.570 0.009 0.000 2.321 27 I HA 0.400 4.572 4.170 0.004 0.000 0.291 27 I C 1.045 177.170 176.117 0.014 0.000 0.998 27 I CA -0.664 60.605 61.300 -0.052 0.000 1.227 27 I CB 1.721 39.651 38.000 -0.115 0.000 1.368 27 I HN 0.948 nan 8.210 nan 0.000 0.466 28 T N -0.069 114.495 114.554 0.017 0.000 2.897 28 T HA 0.200 4.552 4.350 0.004 0.000 0.278 28 T C 1.365 176.088 174.700 0.037 0.000 0.981 28 T CA -0.111 62.005 62.100 0.027 0.000 0.973 28 T CB 1.413 70.294 68.868 0.021 0.000 1.092 28 T HN 0.712 nan 8.240 nan 0.000 0.543 29 T N -1.494 113.080 114.554 0.034 0.000 2.833 29 T HA -0.150 4.202 4.350 0.004 0.000 0.269 29 T C 1.757 176.479 174.700 0.037 0.000 1.054 29 T CA 1.320 63.443 62.100 0.038 0.000 1.135 29 T CB -0.469 68.417 68.868 0.029 0.000 0.869 29 T HN 0.745 nan 8.240 nan 0.000 0.466 30 K N 1.326 121.742 120.400 0.027 0.000 2.026 30 K HA -0.171 4.151 4.320 0.004 0.000 0.208 30 K C 2.327 178.940 176.600 0.022 0.000 1.048 30 K CA 1.702 58.001 56.287 0.019 0.000 0.929 30 K CB -0.157 32.349 32.500 0.011 0.000 0.713 30 K HN 0.535 nan 8.250 nan 0.000 0.439 31 E N 0.551 120.767 120.200 0.027 0.000 2.047 31 E HA -0.193 4.159 4.350 0.004 0.000 0.191 31 E C 2.041 178.690 176.600 0.082 0.000 0.987 31 E CA 1.000 57.418 56.400 0.030 0.000 0.799 31 E CB -0.121 29.588 29.700 0.015 0.000 0.752 31 E HN 0.174 nan 8.360 nan 0.000 0.449 32 L N 0.893 122.197 121.223 0.136 0.000 2.012 32 L HA -0.116 4.226 4.340 0.004 0.000 0.210 32 L C 2.238 179.190 176.870 0.137 0.000 1.073 32 L CA 2.288 57.259 54.840 0.218 0.000 0.748 32 L CB -0.967 41.189 42.059 0.162 0.000 0.891 32 L HN 0.144 nan 8.230 nan 0.000 0.431 33 G N -2.356 106.490 108.800 0.076 0.000 2.422 33 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 33 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 33 G C 1.448 176.358 174.900 0.017 0.000 1.146 33 G CA 1.184 46.310 45.100 0.044 0.000 0.769 33 G HN 0.440 nan 8.290 nan 0.000 0.547 34 T N 0.807 115.362 114.554 0.002 0.000 2.708 34 T HA -0.123 4.230 4.350 0.004 0.000 0.266 34 T C 2.553 177.214 174.700 -0.066 0.000 1.037 34 T CA 1.346 63.427 62.100 -0.031 0.000 1.146 34 T CB -0.270 68.573 68.868 -0.042 0.000 0.865 34 T HN 0.077 nan 8.240 nan 0.000 0.435 35 V N 1.455 121.306 119.914 -0.104 0.000 2.358 35 V HA -0.148 3.975 4.120 0.004 0.000 0.246 35 V C 2.472 178.506 176.094 -0.099 0.000 1.047 35 V CA 1.600 63.772 62.300 -0.213 0.000 1.035 35 V CB -0.612 30.870 31.823 -0.569 0.000 0.658 35 V HN 0.487 nan 8.190 nan 0.000 0.452 36 M N -0.743 118.850 119.600 -0.011 0.000 2.159 36 M HA -0.169 4.313 4.480 0.004 0.000 0.263 36 M C 2.424 178.723 176.300 -0.002 0.000 1.063 36 M CA 1.780 57.092 55.300 0.020 0.000 1.110 36 M CB -0.483 32.152 32.600 0.059 0.000 1.374 36 M HN 0.190 nan 8.290 nan 0.000 0.411 37 R N -0.423 120.072 120.500 -0.009 0.000 2.096 37 R HA -0.061 4.282 4.340 0.004 0.000 0.235 37 R C 2.295 178.580 176.300 -0.024 0.000 1.127 37 R CA 1.450 57.542 56.100 -0.013 0.000 0.968 37 R CB -0.361 29.932 30.300 -0.012 0.000 0.861 37 R HN 0.283 nan 8.270 nan 0.000 0.440 38 S N 0.984 116.659 115.700 -0.041 0.000 2.423 38 S HA -0.003 4.470 4.470 0.004 0.000 0.231 38 S C 1.639 176.214 174.600 -0.042 0.000 1.014 38 S CA 0.797 58.967 58.200 -0.050 0.000 0.965 38 S CB 0.025 63.179 63.200 -0.077 0.000 0.785 38 S HN 0.250 nan 8.310 nan 0.000 0.495 39 L N 0.482 121.683 121.223 -0.036 0.000 2.591 39 L HA 0.222 4.565 4.340 0.004 0.000 0.228 39 L C 1.678 178.541 176.870 -0.011 0.000 1.133 39 L CA 0.376 55.203 54.840 -0.021 0.000 0.880 39 L CB -0.471 41.581 42.059 -0.011 0.000 1.033 39 L HN 0.476 nan 8.230 nan 0.000 0.450 40 G N -0.477 108.316 108.800 -0.011 0.000 2.157 40 G HA2 -0.239 3.724 3.960 0.004 0.000 0.248 40 G HA3 -0.239 3.724 3.960 0.004 0.000 0.248 40 G C 0.306 175.205 174.900 -0.002 0.000 0.979 40 G CA -0.130 44.966 45.100 -0.007 0.000 0.650 40 G HN 0.401 nan 8.290 nan 0.000 0.529 41 Q N -0.720 119.082 119.800 0.002 0.000 2.237 41 Q HA 0.536 4.879 4.340 0.004 0.000 0.219 41 Q C -0.089 175.915 176.000 0.007 0.000 0.999 41 Q CA -0.475 55.333 55.803 0.008 0.000 0.959 41 Q CB 0.788 29.536 28.738 0.017 0.000 1.173 41 Q HN 0.166 nan 8.270 nan 0.000 0.527 42 N N 0.974 119.680 118.700 0.010 0.000 2.673 42 N HA 0.215 4.957 4.740 0.004 0.000 0.265 42 N C -2.663 172.854 175.510 0.012 0.000 1.709 42 N CA -1.142 51.913 53.050 0.009 0.000 0.792 42 N CB 0.668 39.158 38.487 0.005 0.000 1.286 42 N HN 0.283 nan 8.380 nan 0.000 0.506 43 P HA 0.187 nan 4.420 nan 0.000 0.275 43 P C 0.031 177.341 177.300 0.017 0.000 1.228 43 P CA -0.115 62.996 63.100 0.020 0.000 0.786 43 P CB 0.705 32.422 31.700 0.028 0.000 0.927 44 T N -1.128 113.435 114.554 0.015 0.000 2.860 44 T HA 0.083 4.435 4.350 0.004 0.000 0.299 44 T C 1.286 175.995 174.700 0.016 0.000 1.045 44 T CA -0.498 61.610 62.100 0.013 0.000 1.071 44 T CB 0.653 69.528 68.868 0.011 0.000 0.985 44 T HN 0.316 nan 8.240 nan 0.000 0.537 45 E N 1.098 121.306 120.200 0.014 0.000 2.118 45 E HA -0.158 4.195 4.350 0.004 0.000 0.195 45 E C 2.423 179.032 176.600 0.015 0.000 0.992 45 E CA 1.588 57.997 56.400 0.015 0.000 0.804 45 E CB -0.900 28.808 29.700 0.013 0.000 0.741 45 E HN 0.855 nan 8.360 nan 0.000 0.458 46 A N 1.359 124.186 122.820 0.013 0.000 1.902 46 A HA -0.210 4.113 4.320 0.004 0.000 0.217 46 A C 2.059 179.651 177.584 0.013 0.000 1.181 46 A CA 1.534 53.578 52.037 0.012 0.000 0.623 46 A CB -0.433 18.573 19.000 0.009 0.000 0.818 46 A HN 0.222 nan 8.150 nan 0.000 0.443 47 E N -0.105 120.103 120.200 0.015 0.000 2.077 47 E HA -0.161 4.191 4.350 0.004 0.000 0.193 47 E C 1.946 178.559 176.600 0.021 0.000 0.989 47 E CA 1.237 57.647 56.400 0.016 0.000 0.800 47 E CB -0.315 29.395 29.700 0.018 0.000 0.746 47 E HN 0.633 nan 8.360 nan 0.000 0.452 48 L N 0.699 121.937 121.223 0.025 0.000 2.046 48 L HA -0.235 4.107 4.340 0.004 0.000 0.208 48 L C 2.801 179.687 176.870 0.026 0.000 1.077 48 L CA 1.287 56.146 54.840 0.032 0.000 0.747 48 L CB -0.390 41.691 42.059 0.035 0.000 0.896 48 L HN 0.181 nan 8.230 nan 0.000 0.432 49 Q N 0.051 119.864 119.800 0.021 0.000 2.084 49 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 49 Q C 1.713 177.722 176.000 0.014 0.000 0.978 49 Q CA 1.827 57.641 55.803 0.017 0.000 0.844 49 Q CB 0.108 28.855 28.738 0.015 0.000 0.898 49 Q HN 0.434 nan 8.270 nan 0.000 0.426 50 D N -0.155 120.253 120.400 0.012 0.000 2.144 50 D HA -0.151 4.491 4.640 0.004 0.000 0.199 50 D C 1.826 178.130 176.300 0.007 0.000 0.984 50 D CA 1.188 55.193 54.000 0.008 0.000 0.834 50 D CB -0.101 40.703 40.800 0.007 0.000 0.955 50 D HN 0.369 nan 8.370 nan 0.000 0.465 51 M N -0.111 119.496 119.600 0.011 0.000 2.117 51 M HA -0.085 4.397 4.480 0.004 0.000 0.262 51 M C 2.242 178.545 176.300 0.004 0.000 1.065 51 M CA 1.081 56.386 55.300 0.007 0.000 1.114 51 M CB -0.108 32.502 32.600 0.017 0.000 1.361 51 M HN -0.013 nan 8.290 nan 0.000 0.408 52 I N 0.121 120.699 120.570 0.013 0.000 2.252 52 I HA -0.297 3.876 4.170 0.004 0.000 0.245 52 I C 2.197 178.319 176.117 0.009 0.000 1.102 52 I CA 1.311 62.620 61.300 0.015 0.000 1.385 52 I CB -0.694 37.320 38.000 0.024 0.000 1.064 52 I HN 0.381 nan 8.210 nan 0.000 0.414 53 N N 1.350 120.055 118.700 0.008 0.000 2.104 53 N HA -0.240 4.502 4.740 0.004 0.000 0.190 53 N C 1.715 177.225 175.510 -0.001 0.000 1.024 53 N CA 1.591 54.644 53.050 0.005 0.000 0.853 53 N CB -0.072 38.417 38.487 0.004 0.000 1.008 53 N HN 0.310 nan 8.380 nan 0.000 0.424 54 E N -0.885 119.312 120.200 -0.005 0.000 2.204 54 E HA -0.123 4.229 4.350 0.004 0.000 0.195 54 E C 1.383 177.972 176.600 -0.018 0.000 0.990 54 E CA 1.352 57.745 56.400 -0.013 0.000 0.821 54 E CB 0.120 29.810 29.700 -0.017 0.000 0.750 54 E HN 0.522 nan 8.360 nan 0.000 0.477 55 V N -2.265 117.639 119.914 -0.016 0.000 3.477 55 V HA 0.141 4.263 4.120 0.004 0.000 0.297 55 V C 0.339 176.430 176.094 -0.005 0.000 1.433 55 V CA -0.156 62.133 62.300 -0.019 0.000 1.052 55 V CB 0.528 32.332 31.823 -0.032 0.000 0.895 55 V HN -0.101 nan 8.190 nan 0.000 0.438 56 D N 1.779 122.181 120.400 0.003 0.000 2.608 56 D HA 0.510 5.152 4.640 0.004 0.000 0.224 56 D C 1.434 177.738 176.300 0.008 0.000 1.123 56 D CA 0.645 54.652 54.000 0.012 0.000 1.030 56 D CB 0.958 41.767 40.800 0.015 0.000 1.093 56 D HN 0.402 nan 8.370 nan 0.000 0.497 57 A N 2.732 125.555 122.820 0.005 0.000 1.972 57 A HA -0.165 4.157 4.320 0.004 0.000 0.219 57 A C 1.675 179.262 177.584 0.005 0.000 1.169 57 A CA 1.457 53.495 52.037 0.001 0.000 0.635 57 A CB -0.114 18.884 19.000 -0.004 0.000 0.810 57 A HN 0.544 nan 8.150 nan 0.000 0.446 58 D N -2.253 118.153 120.400 0.011 0.000 2.339 58 D HA 0.256 4.899 4.640 0.004 0.000 0.217 58 D C 1.112 177.420 176.300 0.013 0.000 1.050 58 D CA 0.730 54.737 54.000 0.012 0.000 0.856 58 D CB -0.723 40.087 40.800 0.017 0.000 0.922 58 D HN 0.754 nan 8.370 nan 0.000 0.518 59 G N 1.911 110.718 108.800 0.013 0.000 2.198 59 G HA2 -0.349 3.613 3.960 0.004 0.000 0.260 59 G HA3 -0.349 3.613 3.960 0.004 0.000 0.260 59 G C 0.589 175.498 174.900 0.015 0.000 1.025 59 G CA 0.507 45.614 45.100 0.012 0.000 0.769 59 G HN 0.583 nan 8.290 nan 0.000 0.507 60 N N -0.169 118.543 118.700 0.020 0.000 2.236 60 N HA 0.364 5.106 4.740 0.004 0.000 0.196 60 N C 1.647 177.171 175.510 0.024 0.000 1.114 60 N CA 0.674 53.737 53.050 0.022 0.000 0.859 60 N CB -0.119 38.384 38.487 0.026 0.000 0.982 60 N HN 1.535 nan 8.380 nan 0.000 0.493 61 G N -0.146 108.668 108.800 0.024 0.000 2.155 61 G HA2 -0.293 3.670 3.960 0.004 0.000 0.257 61 G HA3 -0.293 3.670 3.960 0.004 0.000 0.257 61 G C 0.090 175.008 174.900 0.030 0.000 0.983 61 G CA 1.020 46.134 45.100 0.024 0.000 0.676 61 G HN 0.914 nan 8.290 nan 0.000 0.528 62 T N -2.134 112.442 114.554 0.038 0.000 2.901 62 T HA 0.754 5.106 4.350 0.004 0.000 0.293 62 T C -0.234 174.506 174.700 0.066 0.000 1.084 62 T CA -0.990 61.140 62.100 0.049 0.000 1.008 62 T CB 2.428 71.328 68.868 0.052 0.000 1.170 62 T HN 0.544 nan 8.240 nan 0.000 0.509 63 I N 2.967 123.588 120.570 0.085 0.000 2.330 63 I HA 0.340 4.512 4.170 0.004 0.000 0.289 63 I C -0.145 176.103 176.117 0.219 0.000 1.001 63 I CA -0.791 60.586 61.300 0.128 0.000 1.193 63 I CB 1.102 39.181 38.000 0.131 0.000 1.345 63 I HN 0.796 nan 8.210 nan 0.000 0.461 64 D N 4.913 125.436 120.400 0.206 0.000 2.466 64 D HA 0.072 4.715 4.640 0.004 0.000 0.262 64 D C 0.884 177.329 176.300 0.243 0.000 1.177 64 D CA -0.488 53.660 54.000 0.247 0.000 1.035 64 D CB 0.627 41.511 40.800 0.139 0.000 1.105 64 D HN 0.380 nan 8.370 nan 0.000 0.551 65 F N 0.560 120.422 119.950 -0.145 0.000 2.069 65 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 65 F C -0.935 174.842 175.800 -0.038 0.000 1.113 65 F CA 1.442 59.230 58.000 -0.353 0.000 1.214 65 F CB -1.167 37.459 39.000 -0.623 0.000 0.978 65 F HN 0.271 nan 8.300 nan 0.000 0.474 66 P HA -0.170 nan 4.420 nan 0.000 0.218 66 P C 1.089 178.319 177.300 -0.116 0.000 1.149 66 P CA 1.812 64.846 63.100 -0.110 0.000 0.817 66 P CB -0.182 31.514 31.700 -0.006 0.000 0.785 67 E N -1.214 118.970 120.200 -0.026 0.000 2.106 67 E HA -0.151 4.202 4.350 0.004 0.000 0.192 67 E C 1.846 178.437 176.600 -0.015 0.000 0.984 67 E CA 0.657 57.051 56.400 -0.010 0.000 0.806 67 E CB -0.617 29.107 29.700 0.041 0.000 0.750 67 E HN 0.180 nan 8.360 nan 0.000 0.458 68 F N 1.546 121.415 119.950 -0.135 0.000 2.171 68 F HA -0.147 4.381 4.527 0.001 0.000 0.300 68 F C 1.812 177.467 175.800 -0.241 0.000 1.090 68 F CA 1.129 59.041 58.000 -0.147 0.000 1.293 68 F CB -0.063 38.953 39.000 0.027 0.000 1.013 68 F HN -0.083 nan 8.300 nan 0.000 0.486 69 L N -0.544 120.449 121.223 -0.384 0.000 2.042 69 L HA -0.271 4.071 4.340 0.004 0.000 0.210 69 L C 2.360 179.009 176.870 -0.368 0.000 1.076 69 L CA 1.903 56.443 54.840 -0.501 0.000 0.749 69 L CB -1.316 40.416 42.059 -0.545 0.000 0.893 69 L HN 0.140 nan 8.230 nan 0.000 0.432 70 T N -0.431 113.964 114.554 -0.264 0.000 2.708 70 T HA -0.265 4.087 4.350 0.004 0.000 0.266 70 T C 1.838 176.422 174.700 -0.193 0.000 1.037 70 T CA 1.651 63.639 62.100 -0.187 0.000 1.146 70 T CB -0.172 68.619 68.868 -0.127 0.000 0.865 70 T HN 0.290 nan 8.240 nan 0.000 0.435 71 M N 0.373 119.834 119.600 -0.232 0.000 2.086 71 M HA -0.103 4.379 4.480 0.004 0.000 0.261 71 M C 2.053 178.186 176.300 -0.280 0.000 1.067 71 M CA 1.648 56.808 55.300 -0.233 0.000 1.116 71 M CB -0.183 32.264 32.600 -0.254 0.000 1.348 71 M HN 0.137 nan 8.290 nan 0.000 0.407 72 M N 0.188 119.521 119.600 -0.444 0.000 2.117 72 M HA -0.103 4.379 4.480 0.004 0.000 0.262 72 M C 2.462 178.684 176.300 -0.130 0.000 1.065 72 M CA 1.727 56.833 55.300 -0.324 0.000 1.114 72 M CB -1.699 30.657 32.600 -0.407 0.000 1.361 72 M HN 0.487 nan 8.290 nan 0.000 0.408 73 A N 0.608 123.347 122.820 -0.136 0.000 1.883 73 A HA -0.202 4.121 4.320 0.004 0.000 0.217 73 A C 2.360 179.909 177.584 -0.058 0.000 1.186 73 A CA 1.821 53.813 52.037 -0.074 0.000 0.624 73 A CB -0.675 18.258 19.000 -0.111 0.000 0.822 73 A HN 0.459 nan 8.150 nan 0.000 0.444 74 R N -0.444 120.008 120.500 -0.081 0.000 2.073 74 R HA -0.109 4.233 4.340 0.004 0.000 0.234 74 R C 2.276 178.549 176.300 -0.045 0.000 1.134 74 R CA 1.760 57.824 56.100 -0.060 0.000 0.952 74 R CB -0.279 29.981 30.300 -0.066 0.000 0.850 74 R HN 0.509 nan 8.270 nan 0.000 0.433 75 K N 0.073 120.438 120.400 -0.057 0.000 2.103 75 K HA -0.044 4.279 4.320 0.004 0.000 0.204 75 K C 2.126 178.717 176.600 -0.016 0.000 1.052 75 K CA 1.264 57.529 56.287 -0.036 0.000 0.945 75 K CB -0.014 32.458 32.500 -0.046 0.000 0.722 75 K HN 0.134 nan 8.250 nan 0.000 0.443 76 M N 0.912 120.504 119.600 -0.014 0.000 2.117 76 M HA -0.181 4.301 4.480 0.004 0.000 0.262 76 M C 2.328 178.634 176.300 0.010 0.000 1.065 76 M CA 1.552 56.856 55.300 0.007 0.000 1.114 76 M CB -0.186 32.431 32.600 0.028 0.000 1.361 76 M HN 0.034 nan 8.290 nan 0.000 0.408 77 K N 0.447 120.849 120.400 0.002 0.000 2.025 77 K HA -0.193 4.129 4.320 0.004 0.000 0.207 77 K C 1.304 177.907 176.600 0.004 0.000 1.049 77 K CA 1.846 58.135 56.287 0.003 0.000 0.933 77 K CB -0.045 32.450 32.500 -0.007 0.000 0.714 77 K HN 0.185 nan 8.250 nan 0.000 0.438 78 D N 0.165 120.565 120.400 -0.001 0.000 2.117 78 D HA -0.109 4.534 4.640 0.004 0.000 0.198 78 D C 1.848 178.157 176.300 0.016 0.000 0.982 78 D CA 1.480 55.482 54.000 0.003 0.000 0.828 78 D CB -0.465 40.334 40.800 -0.003 0.000 0.967 78 D HN 0.268 nan 8.370 nan 0.000 0.464 79 T N 1.064 115.628 114.554 0.017 0.000 2.746 79 T HA -0.120 4.232 4.350 0.004 0.000 0.267 79 T C 1.308 176.027 174.700 0.032 0.000 1.039 79 T CA 1.118 63.233 62.100 0.025 0.000 1.142 79 T CB -0.196 68.685 68.868 0.022 0.000 0.866 79 T HN 0.065 nan 8.240 nan 0.000 0.444 80 D N 0.648 121.064 120.400 0.027 0.000 2.117 80 D HA -0.063 4.579 4.640 0.004 0.000 0.197 80 D C 2.367 178.691 176.300 0.040 0.000 0.987 80 D CA 1.006 55.026 54.000 0.032 0.000 0.829 80 D CB -0.385 40.431 40.800 0.027 0.000 0.961 80 D HN 0.298 nan 8.370 nan 0.000 0.460 81 S N 0.100 115.820 115.700 0.034 0.000 2.355 81 S HA -0.177 4.296 4.470 0.004 0.000 0.222 81 S C 1.857 176.491 174.600 0.057 0.000 1.031 81 S CA 1.448 59.669 58.200 0.035 0.000 0.993 81 S CB -0.074 63.135 63.200 0.014 0.000 0.859 81 S HN 0.259 nan 8.310 nan 0.000 0.453 82 E N 0.404 120.640 120.200 0.060 0.000 2.085 82 E HA -0.219 4.134 4.350 0.004 0.000 0.194 82 E C 1.910 178.585 176.600 0.124 0.000 0.994 82 E CA 1.630 58.087 56.400 0.095 0.000 0.801 82 E CB -0.194 29.558 29.700 0.086 0.000 0.743 82 E HN 0.685 nan 8.360 nan 0.000 0.453 83 E N 0.245 120.499 120.200 0.090 0.000 2.106 83 E HA -0.207 4.145 4.350 0.004 0.000 0.192 83 E C 2.159 178.826 176.600 0.112 0.000 0.984 83 E CA 1.320 57.772 56.400 0.088 0.000 0.806 83 E CB -0.095 29.640 29.700 0.059 0.000 0.750 83 E HN 0.483 nan 8.360 nan 0.000 0.458 84 E N 1.059 121.324 120.200 0.108 0.000 2.106 84 E HA -0.174 4.178 4.350 0.004 0.000 0.192 84 E C 2.108 178.826 176.600 0.196 0.000 0.984 84 E CA 0.925 57.399 56.400 0.124 0.000 0.806 84 E CB -0.303 29.454 29.700 0.095 0.000 0.750 84 E HN 0.286 nan 8.360 nan 0.000 0.458 85 I N 1.067 121.765 120.570 0.213 0.000 2.315 85 I HA -0.193 3.979 4.170 0.004 0.000 0.248 85 I C 2.998 179.423 176.117 0.512 0.000 1.117 85 I CA 1.069 62.575 61.300 0.343 0.000 1.404 85 I CB -0.273 37.848 38.000 0.202 0.000 1.071 85 I HN 0.084 nan 8.210 nan 0.000 0.419 86 R N 0.925 121.658 120.500 0.388 0.000 2.081 86 R HA -0.173 4.170 4.340 0.004 0.000 0.235 86 R C 2.183 178.644 176.300 0.268 0.000 1.131 86 R CA 1.346 57.654 56.100 0.347 0.000 0.960 86 R CB 0.008 30.400 30.300 0.153 0.000 0.856 86 R HN 0.238 nan 8.270 nan 0.000 0.436 87 E N 0.361 120.684 120.200 0.204 0.000 2.110 87 E HA -0.160 4.193 4.350 0.004 0.000 0.193 87 E C 1.853 178.550 176.600 0.160 0.000 0.988 87 E CA 1.330 57.819 56.400 0.147 0.000 0.804 87 E CB -0.250 29.510 29.700 0.101 0.000 0.745 87 E HN 0.471 nan 8.360 nan 0.000 0.458 88 A N 0.682 123.659 122.820 0.261 0.000 1.930 88 A HA -0.154 4.169 4.320 0.004 0.000 0.217 88 A C 2.087 179.825 177.584 0.258 0.000 1.175 88 A CA 1.026 53.250 52.037 0.312 0.000 0.627 88 A CB -0.813 18.508 19.000 0.536 0.000 0.815 88 A HN 0.267 nan 8.150 nan 0.000 0.443 89 F N 0.850 120.816 119.950 0.027 0.000 2.091 89 F HA -0.252 4.277 4.527 0.003 0.000 0.299 89 F C 2.414 178.153 175.800 -0.102 0.000 1.103 89 F CA 2.240 60.056 58.000 -0.307 0.000 1.228 89 F CB -0.166 38.718 39.000 -0.193 0.000 0.984 89 F HN 0.133 nan 8.300 nan 0.000 0.477 90 R N -0.470 120.085 120.500 0.092 0.000 2.115 90 R HA -0.110 4.233 4.340 0.004 0.000 0.230 90 R C 2.108 178.346 176.300 -0.104 0.000 1.111 90 R CA 1.300 57.396 56.100 -0.007 0.000 0.976 90 R CB -0.668 29.663 30.300 0.051 0.000 0.870 90 R HN 0.256 nan 8.270 nan 0.000 0.445 91 V N 0.286 120.127 119.914 -0.122 0.000 2.343 91 V HA -0.223 3.899 4.120 0.004 0.000 0.247 91 V C 1.745 177.637 176.094 -0.337 0.000 1.051 91 V CA 1.744 63.901 62.300 -0.238 0.000 1.036 91 V CB -0.401 31.218 31.823 -0.339 0.000 0.654 91 V HN 0.168 nan 8.190 nan 0.000 0.451 92 F N -0.038 119.764 119.950 -0.246 0.000 2.293 92 F HA 0.040 4.569 4.527 0.003 0.000 0.297 92 F C 1.388 176.997 175.800 -0.319 0.000 1.089 92 F CA 0.940 58.774 58.000 -0.277 0.000 1.377 92 F CB -0.141 38.646 39.000 -0.355 0.000 1.051 92 F HN 0.151 nan 8.300 nan 0.000 0.511 93 D N 0.642 120.872 120.400 -0.284 0.000 2.551 93 D HA 0.022 4.664 4.640 0.004 0.000 0.223 93 D C 1.308 177.533 176.300 -0.125 0.000 1.144 93 D CA 0.195 54.029 54.000 -0.277 0.000 1.025 93 D CB 0.110 40.630 40.800 -0.467 0.000 1.085 93 D HN -0.130 nan 8.370 nan 0.000 0.506 94 K N 1.322 121.678 120.400 -0.073 0.000 2.097 94 K HA -0.127 4.195 4.320 0.004 0.000 0.206 94 K C 1.115 177.704 176.600 -0.020 0.000 1.049 94 K CA 1.176 57.439 56.287 -0.041 0.000 0.933 94 K CB -0.028 32.464 32.500 -0.014 0.000 0.717 94 K HN 0.540 nan 8.250 nan 0.000 0.442 95 D N -0.875 119.522 120.400 -0.006 0.000 2.349 95 D HA -0.005 4.638 4.640 0.004 0.000 0.224 95 D C 0.997 177.307 176.300 0.017 0.000 1.029 95 D CA 0.785 54.792 54.000 0.011 0.000 0.879 95 D CB -0.271 40.543 40.800 0.024 0.000 0.906 95 D HN 0.205 nan 8.370 nan 0.000 0.528 96 G N 1.851 110.656 108.800 0.008 0.000 2.225 96 G HA2 -0.392 3.570 3.960 0.004 0.000 0.267 96 G HA3 -0.392 3.570 3.960 0.004 0.000 0.267 96 G C 0.775 175.706 174.900 0.051 0.000 1.024 96 G CA 0.636 45.748 45.100 0.021 0.000 0.784 96 G HN 0.600 nan 8.290 nan 0.000 0.507 97 N N 0.038 118.786 118.700 0.081 0.000 2.461 97 N HA 0.311 5.053 4.740 0.004 0.000 0.188 97 N C 1.687 177.303 175.510 0.177 0.000 1.134 97 N CA 1.030 54.165 53.050 0.143 0.000 0.878 97 N CB -0.273 38.319 38.487 0.175 0.000 0.972 97 N HN 1.627 nan 8.380 nan 0.000 0.456 98 G N -1.268 107.593 108.800 0.103 0.000 2.157 98 G HA2 -0.242 3.720 3.960 0.004 0.000 0.239 98 G HA3 -0.242 3.720 3.960 0.004 0.000 0.239 98 G C -0.714 174.047 174.900 -0.231 0.000 0.982 98 G CA 0.294 45.377 45.100 -0.027 0.000 0.650 98 G HN 0.430 nan 8.290 nan 0.000 0.527 99 Y N -0.734 119.681 120.300 0.191 0.000 2.457 99 Y HA 0.662 5.215 4.550 0.004 0.000 0.343 99 Y C 0.420 176.319 175.900 -0.001 0.000 0.994 99 Y CA -1.212 56.979 58.100 0.152 0.000 1.031 99 Y CB 1.492 40.005 38.460 0.088 0.000 1.246 99 Y HN 0.086 nan 8.280 nan 0.000 0.449 100 I N 3.161 123.787 120.570 0.093 0.000 2.315 100 I HA 0.326 4.498 4.170 0.004 0.000 0.291 100 I C 0.110 176.243 176.117 0.027 0.000 1.006 100 I CA -0.359 60.910 61.300 -0.052 0.000 1.265 100 I CB 1.084 38.970 38.000 -0.189 0.000 1.387 100 I HN 0.668 nan 8.210 nan 0.000 0.475 101 S N 4.681 120.383 115.700 0.003 0.000 2.687 101 S HA 0.551 5.024 4.470 0.004 0.000 0.283 101 S C 1.109 175.684 174.600 -0.041 0.000 1.170 101 S CA -0.243 57.952 58.200 -0.008 0.000 1.008 101 S CB 1.850 65.040 63.200 -0.017 0.000 1.026 101 S HN 0.689 nan 8.310 nan 0.000 0.541 102 A N 1.370 124.162 122.820 -0.045 0.000 1.940 102 A HA 0.115 4.437 4.320 0.004 0.000 0.219 102 A C 2.337 179.850 177.584 -0.119 0.000 1.176 102 A CA 1.900 53.900 52.037 -0.062 0.000 0.631 102 A CB -1.668 17.305 19.000 -0.046 0.000 0.814 102 A HN 1.341 nan 8.150 nan 0.000 0.446 103 A N -0.374 122.352 122.820 -0.157 0.000 1.898 103 A HA -0.144 4.179 4.320 0.004 0.000 0.216 103 A C 1.920 179.231 177.584 -0.454 0.000 1.181 103 A CA 1.605 53.434 52.037 -0.347 0.000 0.620 103 A CB -0.503 18.352 19.000 -0.242 0.000 0.819 103 A HN 0.628 nan 8.150 nan 0.000 0.442 104 E N -0.764 119.326 120.200 -0.184 0.000 2.051 104 E HA -0.200 4.152 4.350 0.004 0.000 0.192 104 E C 1.948 178.555 176.600 0.012 0.000 0.991 104 E CA 1.277 57.637 56.400 -0.068 0.000 0.799 104 E CB -0.255 29.435 29.700 -0.016 0.000 0.748 104 E HN 0.480 nan 8.360 nan 0.000 0.449 105 L N 1.358 122.585 121.223 0.008 0.000 2.017 105 L HA -0.183 4.159 4.340 0.004 0.000 0.208 105 L C 2.369 179.297 176.870 0.097 0.000 1.073 105 L CA 1.765 56.660 54.840 0.092 0.000 0.745 105 L CB -0.351 41.681 42.059 -0.045 0.000 0.894 105 L HN -0.052 nan 8.230 nan 0.000 0.432 106 R N -1.487 118.997 120.500 -0.027 0.000 2.073 106 R HA -0.194 4.149 4.340 0.004 0.000 0.234 106 R C 2.314 178.673 176.300 0.099 0.000 1.134 106 R CA 2.071 58.169 56.100 -0.004 0.000 0.952 106 R CB -0.463 29.788 30.300 -0.082 0.000 0.850 106 R HN 0.605 nan 8.270 nan 0.000 0.433 107 H N -0.975 118.128 119.070 0.055 0.000 2.389 107 H HA -0.059 4.499 4.556 0.004 0.000 0.299 107 H C 2.142 177.488 175.328 0.030 0.000 1.081 107 H CA 1.093 57.161 56.048 0.034 0.000 1.345 107 H CB 0.273 30.046 29.762 0.018 0.000 1.393 107 H HN 0.033 nan 8.280 nan 0.000 0.520 108 V N 0.851 120.866 119.914 0.167 0.000 2.307 108 V HA -0.260 3.863 4.120 0.004 0.000 0.245 108 V C 2.376 178.521 176.094 0.085 0.000 1.045 108 V CA 1.294 63.630 62.300 0.061 0.000 1.024 108 V CB -0.299 31.476 31.823 -0.080 0.000 0.651 108 V HN 0.408 nan 8.190 nan 0.000 0.449 109 M N 0.011 119.718 119.600 0.177 0.000 2.080 109 M HA -0.158 4.324 4.480 0.004 0.000 0.260 109 M C 2.301 178.660 176.300 0.099 0.000 1.068 109 M CA 2.091 57.489 55.300 0.163 0.000 1.109 109 M CB -1.766 30.936 32.600 0.170 0.000 1.342 109 M HN 0.415 nan 8.290 nan 0.000 0.405 110 T N 0.390 115.002 114.554 0.097 0.000 2.708 110 T HA -0.148 4.204 4.350 0.004 0.000 0.266 110 T C 1.674 176.402 174.700 0.047 0.000 1.037 110 T CA 1.762 63.905 62.100 0.072 0.000 1.146 110 T CB -0.456 68.463 68.868 0.084 0.000 0.865 110 T HN 0.335 nan 8.240 nan 0.000 0.435 111 N N 0.920 119.645 118.700 0.042 0.000 2.149 111 N HA -0.022 4.721 4.740 0.004 0.000 0.188 111 N C 1.240 176.755 175.510 0.007 0.000 1.019 111 N CA 0.905 53.964 53.050 0.014 0.000 0.857 111 N CB -0.383 38.104 38.487 -0.001 0.000 0.997 111 N HN 0.355 nan 8.380 nan 0.000 0.426 112 L N -1.179 120.052 121.223 0.014 0.000 2.629 112 L HA 0.296 4.638 4.340 0.004 0.000 0.230 112 L C 1.114 178.000 176.870 0.026 0.000 1.151 112 L CA 0.286 55.133 54.840 0.012 0.000 0.924 112 L CB -0.320 41.742 42.059 0.005 0.000 1.137 112 L HN 0.340 nan 8.230 nan 0.000 0.457 113 G N 0.077 108.895 108.800 0.029 0.000 2.143 113 G HA2 -0.279 3.683 3.960 0.004 0.000 0.249 113 G HA3 -0.279 3.683 3.960 0.004 0.000 0.249 113 G C 0.134 175.055 174.900 0.035 0.000 0.981 113 G CA 0.031 45.148 45.100 0.028 0.000 0.665 113 G HN 0.370 nan 8.290 nan 0.000 0.528 114 E N -0.095 120.133 120.200 0.048 0.000 2.349 114 E HA 0.685 5.037 4.350 0.004 0.000 0.262 114 E C 0.652 177.279 176.600 0.044 0.000 1.088 114 E CA -0.332 56.098 56.400 0.050 0.000 0.899 114 E CB 0.497 30.237 29.700 0.067 0.000 1.044 114 E HN 0.131 nan 8.360 nan 0.000 0.420 115 K N 1.745 122.167 120.400 0.037 0.000 2.861 115 K HA 0.333 4.655 4.320 0.004 0.000 0.210 115 K C -0.820 175.798 176.600 0.029 0.000 1.112 115 K CA -0.074 56.232 56.287 0.031 0.000 1.076 115 K CB 0.065 32.579 32.500 0.024 0.000 0.853 115 K HN 0.327 nan 8.250 nan 0.000 0.463 116 L N 1.312 122.555 121.223 0.034 0.000 2.349 116 L HA 0.235 4.577 4.340 0.004 0.000 0.275 116 L C 1.009 177.895 176.870 0.027 0.000 1.115 116 L CA -0.502 54.355 54.840 0.029 0.000 0.820 116 L CB 0.649 42.727 42.059 0.031 0.000 1.135 116 L HN 0.274 nan 8.230 nan 0.000 0.445 117 T N -2.484 112.082 114.554 0.020 0.000 2.828 117 T HA 0.082 4.434 4.350 0.004 0.000 0.290 117 T C 0.756 175.466 174.700 0.017 0.000 1.019 117 T CA -0.740 61.371 62.100 0.019 0.000 1.031 117 T CB 0.931 69.807 68.868 0.014 0.000 1.001 117 T HN 0.536 nan 8.240 nan 0.000 0.531 118 D N 0.802 121.212 120.400 0.017 0.000 2.123 118 D HA -0.087 4.556 4.640 0.004 0.000 0.196 118 D C 1.985 178.288 176.300 0.005 0.000 0.992 118 D CA 1.479 55.486 54.000 0.012 0.000 0.833 118 D CB -0.220 40.589 40.800 0.014 0.000 0.954 118 D HN 0.754 nan 8.370 nan 0.000 0.455 119 E N 0.680 120.884 120.200 0.005 0.000 2.106 119 E HA -0.110 4.242 4.350 0.004 0.000 0.192 119 E C 1.993 178.594 176.600 0.001 0.000 0.984 119 E CA 0.733 57.134 56.400 0.002 0.000 0.806 119 E CB -0.119 29.583 29.700 0.003 0.000 0.750 119 E HN 0.416 nan 8.360 nan 0.000 0.458 120 E N 0.084 120.286 120.200 0.003 0.000 2.106 120 E HA -0.137 4.215 4.350 0.004 0.000 0.192 120 E C 2.045 178.644 176.600 -0.002 0.000 0.984 120 E CA 1.104 57.505 56.400 0.002 0.000 0.806 120 E CB 0.035 29.739 29.700 0.006 0.000 0.750 120 E HN 0.074 nan 8.360 nan 0.000 0.458 121 V N 1.879 121.793 119.914 -0.001 0.000 2.358 121 V HA -0.239 3.884 4.120 0.004 0.000 0.246 121 V C 1.693 177.778 176.094 -0.015 0.000 1.047 121 V CA 1.875 64.170 62.300 -0.009 0.000 1.035 121 V CB -0.415 31.403 31.823 -0.007 0.000 0.658 121 V HN 0.192 nan 8.190 nan 0.000 0.452 122 D N -0.256 120.137 120.400 -0.012 0.000 2.149 122 D HA -0.190 4.453 4.640 0.004 0.000 0.198 122 D C 2.191 178.485 176.300 -0.009 0.000 0.990 122 D CA 1.517 55.510 54.000 -0.012 0.000 0.839 122 D CB -0.129 40.666 40.800 -0.009 0.000 0.948 122 D HN 0.518 nan 8.370 nan 0.000 0.460 123 E N 0.406 120.601 120.200 -0.008 0.000 2.106 123 E HA -0.130 4.222 4.350 0.004 0.000 0.192 123 E C 2.072 178.666 176.600 -0.010 0.000 0.984 123 E CA 0.696 57.091 56.400 -0.007 0.000 0.806 123 E CB -0.295 29.402 29.700 -0.006 0.000 0.750 123 E HN 0.227 nan 8.360 nan 0.000 0.458 124 M N -0.272 119.320 119.600 -0.013 0.000 2.080 124 M HA -0.164 4.319 4.480 0.004 0.000 0.260 124 M C 1.552 177.844 176.300 -0.013 0.000 1.068 124 M CA 1.448 56.737 55.300 -0.019 0.000 1.109 124 M CB -0.074 32.509 32.600 -0.028 0.000 1.342 124 M HN 0.185 nan 8.290 nan 0.000 0.405 125 I N -0.148 120.415 120.570 -0.011 0.000 2.179 125 I HA -0.292 3.881 4.170 0.004 0.000 0.242 125 I C 2.478 178.599 176.117 0.008 0.000 1.088 125 I CA 1.529 62.830 61.300 0.001 0.000 1.357 125 I CB -1.453 36.545 38.000 -0.003 0.000 1.051 125 I HN 0.450 nan 8.210 nan 0.000 0.409 126 R N 0.852 121.353 120.500 0.001 0.000 2.091 126 R HA -0.252 4.090 4.340 0.004 0.000 0.238 126 R C 2.224 178.525 176.300 0.002 0.000 1.136 126 R CA 2.016 58.117 56.100 0.002 0.000 0.959 126 R CB -0.088 30.211 30.300 -0.002 0.000 0.856 126 R HN 0.211 nan 8.270 nan 0.000 0.437 127 E N 0.013 120.212 120.200 -0.002 0.000 2.072 127 E HA -0.062 4.291 4.350 0.004 0.000 0.190 127 E C 1.571 178.168 176.600 -0.004 0.000 0.982 127 E CA 1.572 57.968 56.400 -0.006 0.000 0.803 127 E CB -0.100 29.592 29.700 -0.013 0.000 0.755 127 E HN 0.443 nan 8.360 nan 0.000 0.453 128 A N 0.267 123.088 122.820 0.002 0.000 2.067 128 A HA -0.053 4.270 4.320 0.004 0.000 0.217 128 A C 1.155 178.757 177.584 0.031 0.000 1.156 128 A CA 0.997 53.041 52.037 0.012 0.000 0.683 128 A CB -0.313 18.705 19.000 0.030 0.000 0.808 128 A HN 0.216 nan 8.150 nan 0.000 0.455 129 D N 0.881 121.301 120.400 0.034 0.000 2.767 129 D HA 0.123 4.765 4.640 0.004 0.000 0.231 129 D C 1.232 177.551 176.300 0.031 0.000 1.105 129 D CA -0.134 53.893 54.000 0.045 0.000 1.024 129 D CB -0.671 40.154 40.800 0.042 0.000 1.123 129 D HN 0.575 nan 8.370 nan 0.000 0.470 130 I N -1.490 119.096 120.570 0.026 0.000 2.830 130 I HA -0.024 4.148 4.170 0.004 0.000 0.263 130 I C 1.117 177.246 176.117 0.020 0.000 1.230 130 I CA 0.625 61.934 61.300 0.015 0.000 1.480 130 I CB -0.096 37.906 38.000 0.003 0.000 1.095 130 I HN 0.000 nan 8.210 nan 0.000 0.455 131 D N 1.430 121.850 120.400 0.033 0.000 2.349 131 D HA 0.071 4.713 4.640 0.004 0.000 0.215 131 D C 1.759 178.078 176.300 0.032 0.000 1.016 131 D CA 0.663 54.685 54.000 0.036 0.000 0.870 131 D CB -0.156 40.675 40.800 0.053 0.000 0.917 131 D HN 0.459 nan 8.370 nan 0.000 0.524 132 G N 1.611 110.428 108.800 0.028 0.000 2.153 132 G HA2 -0.336 3.627 3.960 0.004 0.000 0.252 132 G HA3 -0.336 3.627 3.960 0.004 0.000 0.252 132 G C 0.638 175.544 174.900 0.012 0.000 0.994 132 G CA 0.705 45.815 45.100 0.018 0.000 0.698 132 G HN 0.585 nan 8.290 nan 0.000 0.521 133 D N -0.550 119.860 120.400 0.018 0.000 2.340 133 D HA 0.355 4.997 4.640 0.004 0.000 0.220 133 D C 1.829 178.112 176.300 -0.028 0.000 1.039 133 D CA 0.934 54.929 54.000 -0.007 0.000 0.866 133 D CB -0.477 40.317 40.800 -0.010 0.000 0.913 133 D HN 1.553 nan 8.370 nan 0.000 0.523 134 G N -0.687 108.110 108.800 -0.006 0.000 2.218 134 G HA2 -0.220 3.742 3.960 0.004 0.000 0.216 134 G HA3 -0.220 3.742 3.960 0.004 0.000 0.216 134 G C 0.152 175.055 174.900 0.005 0.000 0.994 134 G CA 0.061 45.155 45.100 -0.010 0.000 0.637 134 G HN 0.483 nan 8.290 nan 0.000 0.505 135 Q N -1.022 118.799 119.800 0.034 0.000 2.605 135 Q HA 0.666 5.008 4.340 0.004 0.000 0.296 135 Q C -1.126 174.988 176.000 0.189 0.000 1.056 135 Q CA -0.943 54.917 55.803 0.095 0.000 0.778 135 Q CB 2.972 31.763 28.738 0.088 0.000 1.497 135 Q HN 0.195 nan 8.270 nan 0.000 0.443 136 V N 2.929 122.975 119.914 0.221 0.000 2.328 136 V HA 0.202 4.325 4.120 0.004 0.000 0.278 136 V C -0.209 176.086 176.094 0.335 0.000 1.021 136 V CA -0.720 61.722 62.300 0.237 0.000 0.838 136 V CB 0.759 32.694 31.823 0.187 0.000 0.999 136 V HN 0.732 nan 8.190 nan 0.000 0.447 137 N N 3.660 122.525 118.700 0.275 0.000 2.405 137 N HA 0.102 4.845 4.740 0.004 0.000 0.269 137 N C 0.926 176.470 175.510 0.055 0.000 1.249 137 N CA -0.536 52.576 53.050 0.105 0.000 0.974 137 N CB 0.403 38.849 38.487 -0.068 0.000 1.204 137 N HN 0.462 nan 8.380 nan 0.000 0.565 138 Y N -0.105 119.925 120.300 -0.450 0.000 2.145 138 Y HA -0.137 4.415 4.550 0.003 0.000 0.286 138 Y C 1.606 177.381 175.900 -0.208 0.000 1.145 138 Y CA 2.052 59.709 58.100 -0.738 0.000 1.148 138 Y CB -0.243 37.718 38.460 -0.831 0.000 0.981 138 Y HN 0.663 nan 8.280 nan 0.000 0.507 139 E N 0.454 120.505 120.200 -0.249 0.000 2.110 139 E HA -0.174 4.178 4.350 0.004 0.000 0.193 139 E C 2.049 178.542 176.600 -0.180 0.000 0.988 139 E CA 1.749 57.993 56.400 -0.259 0.000 0.804 139 E CB -0.221 29.431 29.700 -0.081 0.000 0.745 139 E HN 0.643 nan 8.360 nan 0.000 0.458 140 E N -0.444 119.719 120.200 -0.062 0.000 2.106 140 E HA -0.152 4.200 4.350 0.004 0.000 0.192 140 E C 1.698 178.306 176.600 0.013 0.000 0.984 140 E CA 0.656 57.055 56.400 -0.001 0.000 0.806 140 E CB -0.176 29.564 29.700 0.068 0.000 0.750 140 E HN 0.205 nan 8.360 nan 0.000 0.458 141 F N 1.139 121.023 119.950 -0.111 0.000 2.134 141 F HA -0.208 4.322 4.527 0.004 0.000 0.299 141 F C 2.059 177.766 175.800 -0.156 0.000 1.097 141 F CA 1.000 58.961 58.000 -0.065 0.000 1.264 141 F CB -0.259 38.809 39.000 0.114 0.000 1.001 141 F HN -0.203 nan 8.300 nan 0.000 0.479 142 V N 0.434 120.173 119.914 -0.291 0.000 2.332 142 V HA -0.313 3.810 4.120 0.004 0.000 0.248 142 V C 2.497 178.432 176.094 -0.265 0.000 1.055 142 V CA 1.961 64.044 62.300 -0.362 0.000 1.038 142 V CB -0.780 30.771 31.823 -0.453 0.000 0.651 142 V HN 0.338 nan 8.190 nan 0.000 0.450 143 Q N -0.800 118.878 119.800 -0.202 0.000 2.096 143 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 143 Q C 2.193 178.103 176.000 -0.150 0.000 0.982 143 Q CA 2.147 57.864 55.803 -0.143 0.000 0.850 143 Q CB -0.519 28.160 28.738 -0.097 0.000 0.901 143 Q HN 0.691 nan 8.270 nan 0.000 0.422 144 M N -0.654 118.838 119.600 -0.179 0.000 2.080 144 M HA -0.158 4.324 4.480 0.004 0.000 0.260 144 M C 1.513 177.675 176.300 -0.230 0.000 1.068 144 M CA 1.375 56.563 55.300 -0.187 0.000 1.109 144 M CB 0.076 32.556 32.600 -0.200 0.000 1.342 144 M HN 0.093 nan 8.290 nan 0.000 0.405 145 M N -0.157 119.244 119.600 -0.332 0.000 2.595 145 M HA 0.022 4.505 4.480 0.004 0.000 0.248 145 M C 1.502 177.690 176.300 -0.187 0.000 1.119 145 M CA 1.196 56.310 55.300 -0.310 0.000 1.079 145 M CB -0.834 31.492 32.600 -0.455 0.000 1.472 145 M HN 0.476 nan 8.290 nan 0.000 0.501 146 T N -2.897 111.561 114.554 -0.160 0.000 3.145 146 T HA 0.687 5.039 4.350 0.004 0.000 0.281 146 T C 0.293 174.941 174.700 -0.086 0.000 1.003 146 T CA 0.274 62.308 62.100 -0.110 0.000 0.901 146 T CB 0.353 69.159 68.868 -0.103 0.000 1.112 146 T HN 0.285 nan 8.240 nan 0.000 0.535 147 A N 0.000 122.766 122.820 -0.089 0.000 2.254 147 A HA 0.000 4.322 4.320 0.004 0.000 0.244 147 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 147 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486