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 1niw_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVXRSLGQN PTEAELQDXI DATA SEQUENCE NEVDADGNGT IDFPEFLTXX ARKXKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVXTNL GEKLTDEEVD EXIREADIDG DGQVNYEEFV QXXTA 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 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 4 L N 2.553 123.801 121.223 0.043 0.000 2.360 4 L HA 0.606 4.948 4.340 0.003 0.000 0.271 4 L C 0.487 177.398 176.870 0.068 0.000 1.057 4 L CA -0.580 54.301 54.840 0.068 0.000 0.803 4 L CB 1.749 43.861 42.059 0.089 0.000 1.207 4 L HN 0.189 nan 8.230 nan 0.000 0.445 5 T N -2.744 111.857 114.554 0.077 0.000 2.909 5 T HA 0.186 4.538 4.350 0.003 0.000 0.289 5 T C 0.759 175.505 174.700 0.078 0.000 1.005 5 T CA -0.742 61.397 62.100 0.064 0.000 1.084 5 T CB 1.291 70.191 68.868 0.052 0.000 0.975 5 T HN 0.636 nan 8.240 nan 0.000 0.509 6 E N 0.294 120.531 120.200 0.060 0.000 2.267 6 E HA -0.184 4.167 4.350 0.003 0.000 0.197 6 E C 1.809 178.452 176.600 0.071 0.000 0.998 6 E CA 0.932 57.370 56.400 0.063 0.000 0.830 6 E CB 0.093 29.818 29.700 0.041 0.000 0.751 6 E HN 0.862 nan 8.360 nan 0.000 0.491 7 E N 0.848 121.086 120.200 0.063 0.000 2.072 7 E HA -0.191 4.160 4.350 0.003 0.000 0.190 7 E C 1.978 178.626 176.600 0.080 0.000 0.982 7 E CA 0.713 57.147 56.400 0.056 0.000 0.803 7 E CB 0.172 29.894 29.700 0.036 0.000 0.755 7 E HN 0.275 nan 8.360 nan 0.000 0.453 8 Q N 0.289 120.153 119.800 0.107 0.000 2.050 8 Q HA -0.155 4.186 4.340 0.003 0.000 0.202 8 Q C 2.345 178.521 176.000 0.294 0.000 0.980 8 Q CA 1.489 57.390 55.803 0.163 0.000 0.840 8 Q CB -0.081 28.778 28.738 0.202 0.000 0.898 8 Q HN 0.381 nan 8.270 nan 0.000 0.424 9 I N 0.629 121.365 120.570 0.275 0.000 2.208 9 I HA -0.303 3.868 4.170 0.003 0.000 0.245 9 I C 2.433 178.723 176.117 0.288 0.000 1.097 9 I CA 1.009 62.504 61.300 0.325 0.000 1.363 9 I CB -0.441 37.677 38.000 0.196 0.000 1.051 9 I HN 0.179 nan 8.210 nan 0.000 0.413 10 A N 0.538 123.461 122.820 0.171 0.000 1.902 10 A HA -0.234 4.087 4.320 0.003 0.000 0.217 10 A C 2.199 179.871 177.584 0.147 0.000 1.181 10 A CA 1.799 53.910 52.037 0.124 0.000 0.623 10 A CB -0.586 18.460 19.000 0.077 0.000 0.818 10 A HN 0.482 nan 8.150 nan 0.000 0.443 11 E N -1.351 118.923 120.200 0.123 0.000 2.072 11 E HA -0.144 4.207 4.350 0.003 0.000 0.191 11 E C 1.667 178.331 176.600 0.107 0.000 0.985 11 E CA 1.146 57.579 56.400 0.055 0.000 0.801 11 E CB -0.275 29.387 29.700 -0.065 0.000 0.750 11 E HN 0.661 nan 8.360 nan 0.000 0.452 12 F N 1.606 121.726 119.950 0.282 0.000 2.186 12 F HA -0.085 4.443 4.527 0.002 0.000 0.299 12 F C 2.185 178.319 175.800 0.556 0.000 1.090 12 F CA 1.095 59.353 58.000 0.431 0.000 1.307 12 F CB -0.049 39.194 39.000 0.406 0.000 1.019 12 F HN -0.150 nan 8.300 nan 0.000 0.489 13 K N -0.247 120.500 120.400 0.578 0.000 2.097 13 K HA -0.215 4.107 4.320 0.003 0.000 0.205 13 K C 2.009 178.784 176.600 0.292 0.000 1.050 13 K CA 1.536 58.019 56.287 0.326 0.000 0.938 13 K CB -0.219 32.300 32.500 0.030 0.000 0.718 13 K HN 0.108 nan 8.250 nan 0.000 0.442 14 E N 1.266 121.610 120.200 0.240 0.000 2.047 14 E HA -0.133 4.219 4.350 0.003 0.000 0.191 14 E C 1.750 178.481 176.600 0.219 0.000 0.987 14 E CA 1.531 58.040 56.400 0.182 0.000 0.799 14 E CB -0.180 29.602 29.700 0.136 0.000 0.752 14 E HN 0.245 nan 8.360 nan 0.000 0.449 15 A N -0.015 122.981 122.820 0.293 0.000 1.908 15 A HA -0.156 4.165 4.320 0.003 0.000 0.218 15 A C 2.256 180.023 177.584 0.305 0.000 1.181 15 A CA 1.527 53.782 52.037 0.364 0.000 0.627 15 A CB -1.094 18.224 19.000 0.531 0.000 0.818 15 A HN 0.462 nan 8.150 nan 0.000 0.445 16 F N 1.932 121.880 119.950 -0.005 0.000 2.095 16 F HA -0.235 4.293 4.527 0.003 0.000 0.298 16 F C 2.838 178.606 175.800 -0.053 0.000 1.104 16 F CA 2.205 59.981 58.000 -0.374 0.000 1.232 16 F CB -0.281 38.654 39.000 -0.108 0.000 0.987 16 F HN 0.336 nan 8.300 nan 0.000 0.475 17 S N -0.071 115.743 115.700 0.190 0.000 2.419 17 S HA -0.179 4.292 4.470 0.003 0.000 0.233 17 S C 1.920 176.528 174.600 0.013 0.000 1.016 17 S CA 1.184 59.443 58.200 0.099 0.000 0.974 17 S CB -0.905 62.368 63.200 0.121 0.000 0.786 17 S HN 0.295 nan 8.310 nan 0.000 0.492 18 L N 0.339 121.577 121.223 0.025 0.000 2.083 18 L HA 0.163 4.504 4.340 0.003 0.000 0.209 18 L C 2.170 178.933 176.870 -0.179 0.000 1.083 18 L CA 1.464 56.260 54.840 -0.074 0.000 0.752 18 L CB -1.165 40.832 42.059 -0.103 0.000 0.899 18 L HN 0.297 nan 8.230 nan 0.000 0.433 19 F N -0.754 119.071 119.950 -0.208 0.000 2.149 19 F HA -0.062 4.466 4.527 0.002 0.000 0.294 19 F C 1.478 177.121 175.800 -0.262 0.000 1.095 19 F CA 0.726 58.583 58.000 -0.238 0.000 1.276 19 F CB -0.396 38.402 39.000 -0.338 0.000 1.023 19 F HN -0.013 nan 8.300 nan 0.000 0.480 20 D N 1.078 121.372 120.400 -0.177 0.000 2.671 20 D HA -0.017 4.624 4.640 0.003 0.000 0.228 20 D C 1.018 177.284 176.300 -0.056 0.000 1.102 20 D CA 0.261 54.161 54.000 -0.166 0.000 1.044 20 D CB -0.279 40.372 40.800 -0.249 0.000 1.113 20 D HN 0.201 nan 8.370 nan 0.000 0.480 21 K N 0.313 120.686 120.400 -0.045 0.000 2.360 21 K HA -0.132 4.190 4.320 0.003 0.000 0.201 21 K C 0.708 177.301 176.600 -0.012 0.000 1.046 21 K CA 1.192 57.461 56.287 -0.030 0.000 0.945 21 K CB 0.217 32.693 32.500 -0.039 0.000 0.750 21 K HN 0.370 nan 8.250 nan 0.000 0.464 22 D N -1.170 119.227 120.400 -0.005 0.000 2.363 22 D HA 0.066 4.707 4.640 0.003 0.000 0.214 22 D C 0.793 177.103 176.300 0.017 0.000 1.093 22 D CA 0.074 54.077 54.000 0.005 0.000 0.837 22 D CB 0.171 40.975 40.800 0.006 0.000 0.948 22 D HN 0.077 nan 8.370 nan 0.000 0.507 23 G N 2.134 110.949 108.800 0.025 0.000 2.379 23 G HA2 -0.342 3.619 3.960 0.003 0.000 0.297 23 G HA3 -0.342 3.619 3.960 0.003 0.000 0.297 23 G C 0.674 175.606 174.900 0.053 0.000 1.004 23 G CA 0.775 45.903 45.100 0.047 0.000 0.921 23 G HN 0.617 nan 8.290 nan 0.000 0.511 24 D N -0.894 119.539 120.400 0.055 0.000 2.340 24 D HA 0.274 4.916 4.640 0.003 0.000 0.220 24 D C 1.741 178.093 176.300 0.086 0.000 1.039 24 D CA 0.665 54.699 54.000 0.056 0.000 0.866 24 D CB -0.386 40.439 40.800 0.042 0.000 0.913 24 D HN 1.444 nan 8.370 nan 0.000 0.523 25 G N 0.242 109.125 108.800 0.139 0.000 2.194 25 G HA2 -0.228 3.734 3.960 0.003 0.000 0.236 25 G HA3 -0.228 3.734 3.960 0.003 0.000 0.236 25 G C 0.417 175.515 174.900 0.330 0.000 0.987 25 G CA 0.508 45.734 45.100 0.211 0.000 0.635 25 G HN 0.855 nan 8.290 nan 0.000 0.520 26 T N -1.542 113.150 114.554 0.229 0.000 2.883 26 T HA 0.745 5.097 4.350 0.003 0.000 0.296 26 T C -0.461 174.252 174.700 0.022 0.000 1.117 26 T CA -0.838 61.391 62.100 0.215 0.000 1.006 26 T CB 2.475 71.428 68.868 0.142 0.000 1.191 26 T HN 0.607 nan 8.240 nan 0.000 0.508 27 I N 2.756 123.309 120.570 -0.028 0.000 2.339 27 I HA 0.406 4.578 4.170 0.003 0.000 0.290 27 I C 0.947 177.061 176.117 -0.006 0.000 0.994 27 I CA -0.712 60.526 61.300 -0.102 0.000 1.191 27 I CB 1.753 39.628 38.000 -0.208 0.000 1.343 27 I HN 0.959 nan 8.210 nan 0.000 0.458 28 T N -0.041 114.518 114.554 0.009 0.000 2.897 28 T HA 0.208 4.560 4.350 0.003 0.000 0.278 28 T C 1.340 176.060 174.700 0.034 0.000 0.981 28 T CA -0.155 61.959 62.100 0.024 0.000 0.973 28 T CB 1.438 70.319 68.868 0.021 0.000 1.092 28 T HN 0.705 nan 8.240 nan 0.000 0.543 29 T N -1.494 113.079 114.554 0.032 0.000 2.833 29 T HA -0.126 4.226 4.350 0.003 0.000 0.269 29 T C 1.755 176.479 174.700 0.040 0.000 1.054 29 T CA 1.236 63.357 62.100 0.036 0.000 1.135 29 T CB -0.429 68.456 68.868 0.027 0.000 0.869 29 T HN 0.719 nan 8.240 nan 0.000 0.466 30 K N 1.351 121.769 120.400 0.030 0.000 2.002 30 K HA -0.164 4.158 4.320 0.003 0.000 0.209 30 K C 2.381 179.000 176.600 0.031 0.000 1.048 30 K CA 1.746 58.047 56.287 0.024 0.000 0.930 30 K CB -0.151 32.358 32.500 0.015 0.000 0.714 30 K HN 0.523 nan 8.250 nan 0.000 0.438 31 E N 0.504 120.727 120.200 0.039 0.000 2.106 31 E HA -0.191 4.161 4.350 0.003 0.000 0.192 31 E C 2.011 178.692 176.600 0.136 0.000 0.984 31 E CA 0.828 57.260 56.400 0.054 0.000 0.806 31 E CB -0.081 29.644 29.700 0.042 0.000 0.750 31 E HN 0.175 nan 8.360 nan 0.000 0.458 32 L N 0.865 122.194 121.223 0.178 0.000 2.046 32 L HA -0.063 4.278 4.340 0.003 0.000 0.208 32 L C 2.208 179.188 176.870 0.182 0.000 1.077 32 L CA 2.160 57.170 54.840 0.283 0.000 0.747 32 L CB -0.940 41.213 42.059 0.157 0.000 0.896 32 L HN 0.112 nan 8.230 nan 0.000 0.432 33 G N -2.198 106.658 108.800 0.094 0.000 2.402 33 G HA2 -0.230 3.731 3.960 0.003 0.000 0.216 33 G HA3 -0.230 3.731 3.960 0.003 0.000 0.216 33 G C 1.426 176.339 174.900 0.021 0.000 1.162 33 G CA 1.130 46.261 45.100 0.053 0.000 0.777 33 G HN 0.428 nan 8.290 nan 0.000 0.539 34 T N 0.935 115.492 114.554 0.005 0.000 2.652 34 T HA -0.055 4.297 4.350 0.003 0.000 0.267 34 T C 1.627 176.278 174.700 -0.081 0.000 1.039 34 T CA 0.836 62.914 62.100 -0.036 0.000 1.153 34 T CB -0.281 68.560 68.868 -0.045 0.000 0.863 34 T HN 0.037 nan 8.240 nan 0.000 0.428 38 S N 1.222 116.879 115.700 -0.072 0.000 2.547 38 S HA 0.104 4.576 4.470 0.003 0.000 0.235 38 S C 1.136 175.680 174.600 -0.093 0.000 0.980 38 S CA 0.792 58.940 58.200 -0.088 0.000 0.941 38 S CB 0.068 63.197 63.200 -0.117 0.000 0.763 38 S HN 0.198 nan 8.310 nan 0.000 0.532 39 L N 0.191 121.367 121.223 -0.080 0.000 2.965 39 L HA 0.328 4.670 4.340 0.003 0.000 0.254 39 L C 1.379 178.220 176.870 -0.047 0.000 1.220 39 L CA 0.009 54.804 54.840 -0.074 0.000 1.023 39 L CB -0.092 41.929 42.059 -0.063 0.000 1.355 39 L HN 0.364 nan 8.230 nan 0.000 0.545 40 G N -0.409 108.365 108.800 -0.042 0.000 2.162 40 G HA2 -0.228 3.734 3.960 0.003 0.000 0.260 40 G HA3 -0.228 3.734 3.960 0.003 0.000 0.260 40 G C 0.322 175.212 174.900 -0.016 0.000 0.976 40 G CA 0.030 45.112 45.100 -0.029 0.000 0.655 40 G HN 0.362 nan 8.290 nan 0.000 0.533 41 Q N -0.243 119.550 119.800 -0.012 0.000 2.180 41 Q HA 0.501 4.843 4.340 0.003 0.000 0.241 41 Q C 0.186 176.186 176.000 -0.000 0.000 0.970 41 Q CA -0.574 55.229 55.803 0.000 0.000 0.919 41 Q CB 1.067 29.812 28.738 0.012 0.000 1.222 41 Q HN 0.427 nan 8.270 nan 0.000 0.482 42 N N 0.989 119.691 118.700 0.005 0.000 2.651 42 N HA 0.177 4.918 4.740 0.003 0.000 0.277 42 N C -2.309 173.206 175.510 0.009 0.000 1.787 42 N CA -0.787 52.266 53.050 0.004 0.000 0.818 42 N CB 0.779 39.266 38.487 0.000 0.000 1.316 42 N HN 0.341 nan 8.380 nan 0.000 0.503 43 P HA 0.079 nan 4.420 nan 0.000 0.269 43 P C 0.096 177.405 177.300 0.015 0.000 1.215 43 P CA 0.121 63.233 63.100 0.019 0.000 0.780 43 P CB 0.948 32.665 31.700 0.029 0.000 0.898 44 T N -1.488 113.074 114.554 0.014 0.000 2.874 44 T HA 0.151 4.502 4.350 0.003 0.000 0.281 44 T C 1.186 175.894 174.700 0.014 0.000 0.994 44 T CA -0.634 61.473 62.100 0.011 0.000 1.015 44 T CB 1.029 69.902 68.868 0.009 0.000 1.028 44 T HN 0.302 nan 8.240 nan 0.000 0.523 45 E N 0.800 121.007 120.200 0.012 0.000 2.110 45 E HA -0.111 4.240 4.350 0.003 0.000 0.193 45 E C 2.412 179.020 176.600 0.013 0.000 0.988 45 E CA 1.524 57.932 56.400 0.014 0.000 0.804 45 E CB -0.918 28.789 29.700 0.011 0.000 0.745 45 E HN 0.837 nan 8.360 nan 0.000 0.458 46 A N 1.359 124.186 122.820 0.011 0.000 1.902 46 A HA -0.220 4.101 4.320 0.003 0.000 0.217 46 A C 2.033 179.623 177.584 0.011 0.000 1.181 46 A CA 1.634 53.677 52.037 0.010 0.000 0.623 46 A CB -0.411 18.594 19.000 0.008 0.000 0.818 46 A HN 0.241 nan 8.150 nan 0.000 0.443 47 E N -0.164 120.043 120.200 0.013 0.000 2.107 47 E HA -0.085 4.266 4.350 0.003 0.000 0.191 47 E C 1.930 178.541 176.600 0.018 0.000 0.982 47 E CA 0.957 57.365 56.400 0.014 0.000 0.809 47 E CB -0.284 29.425 29.700 0.015 0.000 0.756 47 E HN 0.619 nan 8.360 nan 0.000 0.459 48 L N 0.892 122.129 121.223 0.022 0.000 2.046 48 L HA -0.237 4.105 4.340 0.003 0.000 0.208 48 L C 2.541 179.424 176.870 0.023 0.000 1.077 48 L CA 1.300 56.157 54.840 0.028 0.000 0.747 48 L CB -0.348 41.730 42.059 0.033 0.000 0.896 48 L HN 0.136 nan 8.230 nan 0.000 0.432 49 Q N -0.355 119.455 119.800 0.018 0.000 2.079 49 Q HA -0.109 4.233 4.340 0.003 0.000 0.200 49 Q C 0.503 176.510 176.000 0.012 0.000 0.974 49 Q CA 0.721 56.533 55.803 0.015 0.000 0.840 49 Q CB 0.015 28.761 28.738 0.013 0.000 0.898 49 Q HN 0.477 nan 8.270 nan 0.000 0.430 53 N N 2.065 120.769 118.700 0.007 0.000 2.289 53 N HA -0.129 4.613 4.740 0.003 0.000 0.184 53 N C 1.298 176.807 175.510 -0.001 0.000 1.016 53 N CA 1.369 54.421 53.050 0.004 0.000 0.872 53 N CB -0.125 38.364 38.487 0.004 0.000 0.973 53 N HN 0.504 nan 8.380 nan 0.000 0.433 54 E N -0.018 120.179 120.200 -0.006 0.000 2.338 54 E HA -0.065 4.286 4.350 0.003 0.000 0.197 54 E C 1.189 177.778 176.600 -0.019 0.000 1.007 54 E CA 0.782 57.175 56.400 -0.013 0.000 0.849 54 E CB 0.288 29.978 29.700 -0.017 0.000 0.774 54 E HN 0.347 nan 8.360 nan 0.000 0.506 55 V N -2.744 117.160 119.914 -0.016 0.000 3.382 55 V HA 0.157 4.278 4.120 0.003 0.000 0.296 55 V C 0.185 176.276 176.094 -0.005 0.000 1.529 55 V CA -0.366 61.922 62.300 -0.020 0.000 1.048 55 V CB 0.548 32.351 31.823 -0.034 0.000 0.878 55 V HN -0.113 nan 8.190 nan 0.000 0.442 56 D N 2.051 122.453 120.400 0.004 0.000 2.600 56 D HA 0.484 5.125 4.640 0.003 0.000 0.226 56 D C 1.543 177.848 176.300 0.008 0.000 1.119 56 D CA 0.738 54.746 54.000 0.013 0.000 1.051 56 D CB 0.941 41.751 40.800 0.017 0.000 1.106 56 D HN 0.447 nan 8.370 nan 0.000 0.491 57 A N 2.902 125.724 122.820 0.004 0.000 1.948 57 A HA -0.207 4.115 4.320 0.003 0.000 0.220 57 A C 1.733 179.320 177.584 0.006 0.000 1.177 57 A CA 1.731 53.768 52.037 0.001 0.000 0.636 57 A CB -0.225 18.773 19.000 -0.004 0.000 0.815 57 A HN 0.598 nan 8.150 nan 0.000 0.449 58 D N -1.042 119.365 120.400 0.012 0.000 2.328 58 D HA 0.194 4.835 4.640 0.003 0.000 0.226 58 D C 1.030 177.338 176.300 0.015 0.000 1.066 58 D CA 0.594 54.602 54.000 0.014 0.000 0.861 58 D CB -1.085 39.726 40.800 0.019 0.000 0.912 58 D HN 0.653 nan 8.370 nan 0.000 0.521 59 G N 2.689 111.498 108.800 0.014 0.000 2.424 59 G HA2 -0.346 3.616 3.960 0.003 0.000 0.294 59 G HA3 -0.346 3.616 3.960 0.003 0.000 0.294 59 G C 0.556 175.466 174.900 0.017 0.000 0.939 59 G CA 0.655 45.763 45.100 0.014 0.000 1.143 59 G HN 0.602 nan 8.290 nan 0.000 0.507 60 N N -0.227 118.486 118.700 0.022 0.000 2.204 60 N HA 0.309 5.050 4.740 0.003 0.000 0.219 60 N C 1.549 177.074 175.510 0.026 0.000 1.151 60 N CA 0.577 53.641 53.050 0.024 0.000 0.867 60 N CB 0.189 38.693 38.487 0.029 0.000 1.043 60 N HN 1.421 nan 8.380 nan 0.000 0.516 61 G N 0.228 109.043 108.800 0.024 0.000 2.184 61 G HA2 -0.310 3.652 3.960 0.003 0.000 0.264 61 G HA3 -0.310 3.652 3.960 0.003 0.000 0.264 61 G C 0.142 175.060 174.900 0.030 0.000 0.975 61 G CA 1.001 46.116 45.100 0.024 0.000 0.642 61 G HN 0.886 nan 8.290 nan 0.000 0.536 62 T N -2.081 112.496 114.554 0.040 0.000 2.865 62 T HA 0.757 5.109 4.350 0.003 0.000 0.294 62 T C -0.340 174.402 174.700 0.070 0.000 1.119 62 T CA -0.898 61.233 62.100 0.051 0.000 1.007 62 T CB 2.435 71.338 68.868 0.058 0.000 1.225 62 T HN 0.564 nan 8.240 nan 0.000 0.515 63 I N 2.547 123.172 120.570 0.091 0.000 2.339 63 I HA 0.371 4.543 4.170 0.003 0.000 0.290 63 I C -0.349 175.928 176.117 0.267 0.000 0.994 63 I CA -0.805 60.581 61.300 0.143 0.000 1.191 63 I CB 1.346 39.427 38.000 0.134 0.000 1.343 63 I HN 0.827 nan 8.210 nan 0.000 0.458 64 D N 4.658 125.208 120.400 0.250 0.000 2.478 64 D HA 0.117 4.758 4.640 0.003 0.000 0.263 64 D C 0.870 177.330 176.300 0.268 0.000 1.153 64 D CA -0.520 53.653 54.000 0.287 0.000 1.038 64 D CB 0.670 41.555 40.800 0.142 0.000 1.120 64 D HN 0.354 nan 8.370 nan 0.000 0.564 65 F N 0.663 120.453 119.950 -0.266 0.000 2.065 65 F HA -0.049 4.480 4.527 0.002 0.000 0.298 65 F C -0.863 174.890 175.800 -0.079 0.000 1.112 65 F CA 1.374 59.086 58.000 -0.480 0.000 1.212 65 F CB -1.269 37.343 39.000 -0.646 0.000 0.975 65 F HN 0.307 nan 8.300 nan 0.000 0.476 66 P HA -0.183 nan 4.420 nan 0.000 0.220 66 P C 0.939 178.162 177.300 -0.128 0.000 1.148 66 P CA 1.845 64.862 63.100 -0.137 0.000 0.803 66 P CB -0.191 31.488 31.700 -0.034 0.000 0.782 67 E N -1.235 118.948 120.200 -0.027 0.000 2.158 67 E HA -0.108 4.244 4.350 0.003 0.000 0.191 67 E C 1.907 178.500 176.600 -0.012 0.000 0.982 67 E CA 0.428 56.821 56.400 -0.010 0.000 0.823 67 E CB -0.584 29.144 29.700 0.047 0.000 0.766 67 E HN 0.171 nan 8.360 nan 0.000 0.468 68 F N 1.695 121.590 119.950 -0.091 0.000 2.069 68 F HA -0.216 4.312 4.527 0.002 0.000 0.298 68 F C 1.876 177.550 175.800 -0.210 0.000 1.113 68 F CA 1.129 59.079 58.000 -0.084 0.000 1.214 68 F CB -0.178 38.916 39.000 0.157 0.000 0.978 68 F HN -0.066 nan 8.300 nan 0.000 0.474 69 L N 0.509 121.468 121.223 -0.440 0.000 2.079 69 L HA -0.145 4.197 4.340 0.003 0.000 0.210 69 L C 1.555 178.151 176.870 -0.458 0.000 1.081 69 L CA 1.374 55.832 54.840 -0.637 0.000 0.752 69 L CB -1.677 39.951 42.059 -0.718 0.000 0.896 69 L HN 0.118 nan 8.230 nan 0.000 0.433 74 R N 0.712 121.161 120.500 -0.084 0.000 2.206 74 R HA 0.326 4.668 4.340 0.003 0.000 0.198 74 R C 0.713 176.988 176.300 -0.042 0.000 0.986 74 R CA 0.545 56.611 56.100 -0.056 0.000 1.029 74 R CB -0.074 30.191 30.300 -0.059 0.000 0.966 74 R HN 0.317 nan 8.270 nan 0.000 0.487 78 D N 1.532 121.935 120.400 0.006 0.000 2.772 78 D HA 0.220 4.861 4.640 0.003 0.000 0.272 78 D C -1.245 175.063 176.300 0.014 0.000 1.314 78 D CA 0.450 54.454 54.000 0.007 0.000 0.835 78 D CB 1.545 42.347 40.800 0.004 0.000 1.080 78 D HN 0.251 nan 8.370 nan 0.000 0.482 79 T N -0.039 114.526 114.554 0.018 0.000 3.610 79 T HA 0.180 4.532 4.350 0.003 0.000 0.419 79 T C -1.681 173.036 174.700 0.029 0.000 1.582 79 T CA -0.848 61.267 62.100 0.025 0.000 1.146 79 T CB 0.645 69.531 68.868 0.030 0.000 1.460 79 T HN 0.027 nan 8.240 nan 0.000 0.465 80 D N 2.159 122.577 120.400 0.030 0.000 2.451 80 D HA 0.514 5.156 4.640 0.003 0.000 0.259 80 D C 1.741 178.066 176.300 0.041 0.000 1.201 80 D CA 0.014 54.033 54.000 0.032 0.000 1.028 80 D CB 0.516 41.333 40.800 0.028 0.000 1.095 80 D HN 0.439 nan 8.370 nan 0.000 0.539 81 S N -0.447 115.276 115.700 0.039 0.000 2.380 81 S HA -0.341 4.131 4.470 0.003 0.000 0.217 81 S C 1.792 176.429 174.600 0.063 0.000 1.036 81 S CA 1.334 59.561 58.200 0.044 0.000 1.050 81 S CB -1.020 62.197 63.200 0.028 0.000 1.016 81 S HN 0.719 nan 8.310 nan 0.000 0.419 82 E N 0.874 121.110 120.200 0.060 0.000 2.164 82 E HA -0.306 4.046 4.350 0.003 0.000 0.206 82 E C 2.174 178.845 176.600 0.119 0.000 1.032 82 E CA 1.701 58.154 56.400 0.088 0.000 0.832 82 E CB -0.191 29.555 29.700 0.076 0.000 0.742 82 E HN 0.543 nan 8.360 nan 0.000 0.460 83 E N 0.232 120.487 120.200 0.090 0.000 2.107 83 E HA -0.159 4.193 4.350 0.003 0.000 0.191 83 E C 1.844 178.508 176.600 0.108 0.000 0.982 83 E CA 1.067 57.520 56.400 0.088 0.000 0.809 83 E CB 0.038 29.774 29.700 0.060 0.000 0.756 83 E HN 0.439 nan 8.360 nan 0.000 0.459 84 E N 0.119 120.382 120.200 0.104 0.000 2.072 84 E HA -0.076 4.276 4.350 0.003 0.000 0.190 84 E C 2.308 179.014 176.600 0.177 0.000 0.982 84 E CA 0.642 57.111 56.400 0.116 0.000 0.803 84 E CB -0.039 29.715 29.700 0.090 0.000 0.755 84 E HN 0.233 nan 8.360 nan 0.000 0.453 85 I N 0.934 121.620 120.570 0.192 0.000 2.226 85 I HA -0.284 3.888 4.170 0.003 0.000 0.245 85 I C 2.725 179.119 176.117 0.462 0.000 1.100 85 I CA 1.049 62.525 61.300 0.292 0.000 1.374 85 I CB -0.207 37.897 38.000 0.174 0.000 1.057 85 I HN 0.041 nan 8.210 nan 0.000 0.413 86 R N 0.739 121.462 120.500 0.370 0.000 2.096 86 R HA -0.239 4.103 4.340 0.003 0.000 0.235 86 R C 2.254 178.728 176.300 0.290 0.000 1.127 86 R CA 1.727 58.057 56.100 0.384 0.000 0.968 86 R CB -0.068 30.357 30.300 0.209 0.000 0.861 86 R HN 0.203 nan 8.270 nan 0.000 0.440 87 E N 0.555 120.879 120.200 0.206 0.000 2.047 87 E HA -0.118 4.234 4.350 0.003 0.000 0.191 87 E C 1.659 178.330 176.600 0.117 0.000 0.987 87 E CA 1.786 58.263 56.400 0.127 0.000 0.799 87 E CB -0.293 29.460 29.700 0.088 0.000 0.752 87 E HN 0.383 nan 8.360 nan 0.000 0.449 88 A N 0.046 122.989 122.820 0.204 0.000 1.908 88 A HA -0.166 4.156 4.320 0.003 0.000 0.218 88 A C 2.269 179.914 177.584 0.102 0.000 1.181 88 A CA 1.577 53.719 52.037 0.175 0.000 0.627 88 A CB -1.113 18.169 19.000 0.470 0.000 0.818 88 A HN 0.460 nan 8.150 nan 0.000 0.445 89 F N 0.867 120.829 119.950 0.020 0.000 2.095 89 F HA -0.200 4.329 4.527 0.003 0.000 0.298 89 F C 2.447 178.163 175.800 -0.141 0.000 1.104 89 F CA 1.932 59.732 58.000 -0.333 0.000 1.232 89 F CB -0.107 38.809 39.000 -0.139 0.000 0.987 89 F HN 0.098 nan 8.300 nan 0.000 0.475 90 R N -0.061 120.439 120.500 -0.001 0.000 2.120 90 R HA -0.109 4.233 4.340 0.003 0.000 0.234 90 R C 2.209 178.399 176.300 -0.183 0.000 1.123 90 R CA 1.414 57.461 56.100 -0.087 0.000 0.975 90 R CB -1.216 29.085 30.300 0.001 0.000 0.866 90 R HN 0.308 nan 8.270 nan 0.000 0.446 91 V N 0.516 120.295 119.914 -0.225 0.000 2.453 91 V HA -0.187 3.934 4.120 0.003 0.000 0.247 91 V C 1.971 177.847 176.094 -0.363 0.000 1.048 91 V CA 1.558 63.670 62.300 -0.313 0.000 1.049 91 V CB -0.497 31.068 31.823 -0.431 0.000 0.672 91 V HN 0.055 nan 8.190 nan 0.000 0.457 92 F N 0.140 119.924 119.950 -0.276 0.000 2.187 92 F HA 0.037 4.566 4.527 0.003 0.000 0.295 92 F C 1.467 177.046 175.800 -0.368 0.000 1.091 92 F CA 0.893 58.708 58.000 -0.309 0.000 1.308 92 F CB -0.314 38.452 39.000 -0.391 0.000 1.030 92 F HN 0.146 nan 8.300 nan 0.000 0.487 93 D N 0.767 120.938 120.400 -0.382 0.000 2.608 93 D HA 0.038 4.679 4.640 0.003 0.000 0.224 93 D C 1.167 177.351 176.300 -0.192 0.000 1.123 93 D CA 0.187 53.964 54.000 -0.371 0.000 1.030 93 D CB -0.085 40.322 40.800 -0.656 0.000 1.093 93 D HN 0.125 nan 8.370 nan 0.000 0.497 94 K N 0.750 121.081 120.400 -0.114 0.000 2.015 94 K HA -0.216 4.105 4.320 0.003 0.000 0.216 94 K C 1.266 177.836 176.600 -0.050 0.000 1.052 94 K CA 1.819 58.065 56.287 -0.068 0.000 0.937 94 K CB -0.096 32.387 32.500 -0.027 0.000 0.719 94 K HN 0.425 nan 8.250 nan 0.000 0.446 95 D N -0.456 119.923 120.400 -0.036 0.000 2.363 95 D HA -0.008 4.633 4.640 0.003 0.000 0.226 95 D C 0.945 177.235 176.300 -0.017 0.000 1.020 95 D CA 0.780 54.770 54.000 -0.016 0.000 0.892 95 D CB -0.283 40.517 40.800 0.000 0.000 0.900 95 D HN 0.358 nan 8.370 nan 0.000 0.531 96 G N 2.004 110.780 108.800 -0.040 0.000 2.258 96 G HA2 -0.400 3.562 3.960 0.003 0.000 0.274 96 G HA3 -0.400 3.562 3.960 0.003 0.000 0.274 96 G C 0.763 175.664 174.900 0.001 0.000 1.021 96 G CA 0.610 45.692 45.100 -0.030 0.000 0.798 96 G HN 0.617 nan 8.290 nan 0.000 0.507 97 N N 0.182 118.896 118.700 0.022 0.000 2.449 97 N HA 0.282 5.024 4.740 0.003 0.000 0.191 97 N C 1.654 177.177 175.510 0.021 0.000 1.161 97 N CA 0.913 54.001 53.050 0.063 0.000 0.863 97 N CB -0.295 38.269 38.487 0.129 0.000 0.980 97 N HN 1.589 nan 8.380 nan 0.000 0.458 98 G N -0.967 107.829 108.800 -0.006 0.000 2.176 98 G HA2 -0.263 3.698 3.960 0.003 0.000 0.253 98 G HA3 -0.263 3.698 3.960 0.003 0.000 0.253 98 G C -0.728 174.075 174.900 -0.162 0.000 0.979 98 G CA 0.371 45.429 45.100 -0.070 0.000 0.641 98 G HN 0.429 nan 8.290 nan 0.000 0.530 99 Y N -0.326 120.063 120.300 0.148 0.000 2.373 99 Y HA 0.625 5.177 4.550 0.003 0.000 0.336 99 Y C 0.563 176.453 175.900 -0.016 0.000 0.979 99 Y CA -1.270 56.900 58.100 0.116 0.000 1.080 99 Y CB 1.335 39.834 38.460 0.065 0.000 1.190 99 Y HN 0.102 nan 8.280 nan 0.000 0.446 100 I N 3.958 124.591 120.570 0.104 0.000 2.363 100 I HA 0.170 4.341 4.170 0.003 0.000 0.292 100 I C 0.452 176.575 176.117 0.009 0.000 1.075 100 I CA -0.119 61.146 61.300 -0.058 0.000 1.333 100 I CB 0.430 38.341 38.000 -0.148 0.000 1.415 100 I HN 0.662 nan 8.210 nan 0.000 0.502 101 S N 5.048 120.738 115.700 -0.016 0.000 2.669 101 S HA 0.501 4.973 4.470 0.003 0.000 0.270 101 S C 1.175 175.739 174.600 -0.059 0.000 1.225 101 S CA -0.195 57.987 58.200 -0.031 0.000 0.991 101 S CB 1.785 64.957 63.200 -0.047 0.000 0.987 101 S HN 0.653 nan 8.310 nan 0.000 0.552 102 A N 1.179 123.962 122.820 -0.061 0.000 1.898 102 A HA 0.210 4.532 4.320 0.003 0.000 0.216 102 A C 2.372 179.898 177.584 -0.097 0.000 1.181 102 A CA 1.654 53.653 52.037 -0.064 0.000 0.620 102 A CB -1.689 17.282 19.000 -0.050 0.000 0.819 102 A HN 1.338 nan 8.150 nan 0.000 0.442 103 A N -0.107 122.626 122.820 -0.146 0.000 1.933 103 A HA -0.164 4.158 4.320 0.003 0.000 0.218 103 A C 1.907 179.251 177.584 -0.400 0.000 1.175 103 A CA 1.624 53.483 52.037 -0.296 0.000 0.628 103 A CB -0.502 18.306 19.000 -0.320 0.000 0.814 103 A HN 0.643 nan 8.150 nan 0.000 0.444 104 E N -0.766 119.299 120.200 -0.225 0.000 2.106 104 E HA -0.165 4.187 4.350 0.003 0.000 0.192 104 E C 1.928 178.519 176.600 -0.014 0.000 0.984 104 E CA 1.115 57.440 56.400 -0.125 0.000 0.806 104 E CB -0.245 29.413 29.700 -0.071 0.000 0.750 104 E HN 0.501 nan 8.360 nan 0.000 0.458 105 L N 1.448 122.660 121.223 -0.018 0.000 2.046 105 L HA -0.151 4.191 4.340 0.003 0.000 0.208 105 L C 2.316 179.233 176.870 0.078 0.000 1.077 105 L CA 1.729 56.594 54.840 0.043 0.000 0.747 105 L CB -0.320 41.703 42.059 -0.060 0.000 0.896 105 L HN -0.072 nan 8.230 nan 0.000 0.432 106 R N -1.428 119.088 120.500 0.026 0.000 2.066 106 R HA -0.166 4.176 4.340 0.003 0.000 0.232 106 R C 2.356 178.760 176.300 0.174 0.000 1.131 106 R CA 1.880 58.027 56.100 0.077 0.000 0.955 106 R CB -0.459 29.875 30.300 0.057 0.000 0.851 106 R HN 0.600 nan 8.270 nan 0.000 0.432 107 H N -0.604 118.481 119.070 0.025 0.000 2.353 107 H HA -0.051 4.506 4.556 0.003 0.000 0.300 107 H C 1.099 176.436 175.328 0.015 0.000 1.090 107 H CA 0.641 56.697 56.048 0.013 0.000 1.327 107 H CB 0.042 29.805 29.762 0.003 0.000 1.383 107 H HN 0.000 nan 8.280 nan 0.000 0.508 111 N N 1.300 119.996 118.700 -0.007 0.000 2.205 111 N HA 0.018 4.760 4.740 0.003 0.000 0.186 111 N C 1.311 176.787 175.510 -0.057 0.000 1.015 111 N CA 1.028 54.057 53.050 -0.036 0.000 0.862 111 N CB -0.048 38.417 38.487 -0.037 0.000 0.986 111 N HN 0.356 nan 8.380 nan 0.000 0.429 112 L N -0.753 120.438 121.223 -0.054 0.000 2.591 112 L HA 0.169 4.511 4.340 0.003 0.000 0.228 112 L C 1.365 178.191 176.870 -0.073 0.000 1.133 112 L CA 0.133 54.918 54.840 -0.091 0.000 0.880 112 L CB 0.252 42.255 42.059 -0.093 0.000 1.033 112 L HN 0.276 nan 8.230 nan 0.000 0.450 113 G N 0.328 109.105 108.800 -0.039 0.000 2.201 113 G HA2 -0.257 3.704 3.960 0.003 0.000 0.212 113 G HA3 -0.257 3.704 3.960 0.003 0.000 0.212 113 G C 0.141 175.040 174.900 -0.002 0.000 0.994 113 G CA -0.149 44.935 45.100 -0.026 0.000 0.644 113 G HN 0.299 nan 8.290 nan 0.000 0.508 114 E N 1.246 121.454 120.200 0.012 0.000 2.042 114 E HA 0.518 4.870 4.350 0.003 0.000 0.260 114 E C 0.258 176.879 176.600 0.034 0.000 0.975 114 E CA -0.553 55.865 56.400 0.030 0.000 0.799 114 E CB 0.175 29.904 29.700 0.049 0.000 1.131 114 E HN 0.321 nan 8.360 nan 0.000 0.423 115 K N 4.730 125.145 120.400 0.025 0.000 2.349 115 K HA 0.284 4.605 4.320 0.003 0.000 0.288 115 K C -0.848 175.770 176.600 0.030 0.000 1.058 115 K CA -0.204 56.099 56.287 0.027 0.000 0.953 115 K CB 0.302 32.812 32.500 0.017 0.000 0.997 115 K HN 0.515 nan 8.250 nan 0.000 0.477 116 L N 3.130 124.375 121.223 0.037 0.000 2.370 116 L HA 0.387 4.728 4.340 0.003 0.000 0.266 116 L C 0.457 177.345 176.870 0.030 0.000 1.002 116 L CA -1.124 53.735 54.840 0.032 0.000 0.818 116 L CB 2.006 44.087 42.059 0.036 0.000 1.325 116 L HN 0.728 nan 8.230 nan 0.000 0.418 117 T N -3.450 111.118 114.554 0.022 0.000 2.788 117 T HA 0.108 4.460 4.350 0.003 0.000 0.287 117 T C 0.529 175.239 174.700 0.017 0.000 1.007 117 T CA -0.385 61.726 62.100 0.019 0.000 1.005 117 T CB 0.990 69.866 68.868 0.014 0.000 1.012 117 T HN 0.567 nan 8.240 nan 0.000 0.530 118 D N 0.313 120.722 120.400 0.015 0.000 2.178 118 D HA -0.001 4.640 4.640 0.003 0.000 0.202 118 D C 2.016 178.317 176.300 0.002 0.000 0.974 118 D CA 1.079 55.084 54.000 0.008 0.000 0.841 118 D CB -0.082 40.722 40.800 0.007 0.000 0.953 118 D HN 0.706 nan 8.370 nan 0.000 0.478 119 E N 0.558 120.760 120.200 0.004 0.000 2.047 119 E HA -0.119 4.232 4.350 0.003 0.000 0.191 119 E C 1.934 178.534 176.600 0.001 0.000 0.987 119 E CA 0.861 57.261 56.400 0.001 0.000 0.799 119 E CB -0.058 29.644 29.700 0.002 0.000 0.752 119 E HN 0.368 nan 8.360 nan 0.000 0.449 120 E N -0.071 120.132 120.200 0.004 0.000 2.058 120 E HA -0.170 4.181 4.350 0.003 0.000 0.194 120 E C 2.126 178.726 176.600 0.001 0.000 0.997 120 E CA 1.444 57.847 56.400 0.005 0.000 0.801 120 E CB -0.075 29.631 29.700 0.010 0.000 0.746 120 E HN 0.072 nan 8.360 nan 0.000 0.450 121 V N 1.912 121.827 119.914 0.001 0.000 2.343 121 V HA -0.250 3.872 4.120 0.003 0.000 0.247 121 V C 1.689 177.774 176.094 -0.016 0.000 1.051 121 V CA 1.983 64.278 62.300 -0.008 0.000 1.036 121 V CB -0.505 31.314 31.823 -0.006 0.000 0.654 121 V HN 0.175 nan 8.190 nan 0.000 0.451 122 D N -0.488 119.904 120.400 -0.013 0.000 2.149 122 D HA -0.094 4.548 4.640 0.003 0.000 0.198 122 D C 1.492 177.785 176.300 -0.012 0.000 0.990 122 D CA 0.790 54.781 54.000 -0.014 0.000 0.839 122 D CB -0.094 40.699 40.800 -0.011 0.000 0.948 122 D HN 0.476 nan 8.370 nan 0.000 0.460 126 R N 1.591 122.088 120.500 -0.006 0.000 2.152 126 R HA -0.118 4.224 4.340 0.003 0.000 0.232 126 R C 1.575 177.873 176.300 -0.003 0.000 1.117 126 R CA 1.523 57.621 56.100 -0.003 0.000 0.981 126 R CB 0.026 30.323 30.300 -0.005 0.000 0.870 126 R HN 0.490 nan 8.270 nan 0.000 0.451 127 E N -0.094 120.102 120.200 -0.007 0.000 2.204 127 E HA -0.108 4.244 4.350 0.003 0.000 0.194 127 E C 1.522 178.115 176.600 -0.011 0.000 0.989 127 E CA 1.132 57.525 56.400 -0.011 0.000 0.824 127 E CB 0.161 29.852 29.700 -0.016 0.000 0.756 127 E HN 0.339 nan 8.360 nan 0.000 0.477 128 A N 0.537 123.356 122.820 -0.001 0.000 2.229 128 A HA 0.021 4.342 4.320 0.003 0.000 0.211 128 A C 0.568 178.169 177.584 0.028 0.000 1.193 128 A CA -0.316 51.727 52.037 0.009 0.000 0.879 128 A CB 0.423 19.441 19.000 0.028 0.000 0.911 128 A HN 0.048 nan 8.150 nan 0.000 0.492 129 D N 0.109 120.526 120.400 0.028 0.000 2.458 129 D HA 0.214 4.856 4.640 0.003 0.000 0.243 129 D C 0.802 177.117 176.300 0.025 0.000 1.146 129 D CA 0.425 54.447 54.000 0.036 0.000 0.877 129 D CB 0.438 41.254 40.800 0.026 0.000 1.176 129 D HN 0.330 nan 8.370 nan 0.000 0.461 130 I N 1.612 122.201 120.570 0.032 0.000 3.565 130 I HA -0.016 4.155 4.170 0.003 0.000 0.287 130 I C 1.171 177.301 176.117 0.022 0.000 1.193 130 I CA 0.007 61.319 61.300 0.021 0.000 1.402 130 I CB 0.148 38.158 38.000 0.017 0.000 1.284 130 I HN 0.352 nan 8.210 nan 0.000 0.454 131 D N 1.108 121.528 120.400 0.033 0.000 2.325 131 D HA 0.070 4.711 4.640 0.003 0.000 0.225 131 D C 1.384 177.695 176.300 0.019 0.000 1.096 131 D CA 0.292 54.309 54.000 0.029 0.000 0.844 131 D CB -0.241 40.585 40.800 0.043 0.000 0.925 131 D HN 0.256 nan 8.370 nan 0.000 0.513 132 G N 2.091 110.901 108.800 0.016 0.000 2.341 132 G HA2 -0.312 3.649 3.960 0.003 0.000 0.292 132 G HA3 -0.312 3.649 3.960 0.003 0.000 0.292 132 G C 0.437 175.335 174.900 -0.003 0.000 1.021 132 G CA 0.627 45.731 45.100 0.006 0.000 0.905 132 G HN 0.591 nan 8.290 nan 0.000 0.508 133 D N -0.951 119.447 120.400 -0.004 0.000 2.363 133 D HA 0.337 4.978 4.640 0.003 0.000 0.214 133 D C 1.649 177.925 176.300 -0.040 0.000 1.093 133 D CA 0.332 54.313 54.000 -0.032 0.000 0.837 133 D CB -0.478 40.290 40.800 -0.054 0.000 0.948 133 D HN 1.443 nan 8.370 nan 0.000 0.507 134 G N 0.279 109.068 108.800 -0.018 0.000 2.153 134 G HA2 -0.285 3.676 3.960 0.003 0.000 0.252 134 G HA3 -0.285 3.676 3.960 0.003 0.000 0.252 134 G C -0.075 174.817 174.900 -0.014 0.000 0.994 134 G CA 0.456 45.545 45.100 -0.018 0.000 0.698 134 G HN 0.523 nan 8.290 nan 0.000 0.521 135 Q N -1.655 118.151 119.800 0.010 0.000 2.501 135 Q HA 0.650 4.991 4.340 0.003 0.000 0.288 135 Q C -1.045 175.035 176.000 0.134 0.000 1.051 135 Q CA -1.064 54.772 55.803 0.054 0.000 0.788 135 Q CB 2.925 31.681 28.738 0.031 0.000 1.469 135 Q HN 0.222 nan 8.270 nan 0.000 0.416 136 V N 2.177 122.200 119.914 0.183 0.000 2.378 136 V HA 0.279 4.401 4.120 0.003 0.000 0.288 136 V C -0.185 176.134 176.094 0.374 0.000 1.016 136 V CA -0.684 61.760 62.300 0.239 0.000 0.840 136 V CB 0.965 32.914 31.823 0.210 0.000 0.994 136 V HN 0.792 nan 8.190 nan 0.000 0.431 137 N N 2.936 121.838 118.700 0.336 0.000 2.458 137 N HA 0.192 4.934 4.740 0.003 0.000 0.271 137 N C 0.972 176.552 175.510 0.117 0.000 1.210 137 N CA -0.662 52.545 53.050 0.262 0.000 0.978 137 N CB 1.238 39.794 38.487 0.114 0.000 1.206 137 N HN 0.459 nan 8.380 nan 0.000 0.536 138 Y N 0.561 120.592 120.300 -0.449 0.000 2.151 138 Y HA -0.243 4.309 4.550 0.002 0.000 0.284 138 Y C 1.773 177.499 175.900 -0.289 0.000 1.166 138 Y CA 2.054 59.608 58.100 -0.910 0.000 1.163 138 Y CB -0.268 37.629 38.460 -0.938 0.000 0.974 138 Y HN 0.696 nan 8.280 nan 0.000 0.511 139 E N 0.222 120.294 120.200 -0.213 0.000 2.085 139 E HA -0.200 4.151 4.350 0.003 0.000 0.194 139 E C 2.065 178.576 176.600 -0.149 0.000 0.994 139 E CA 1.883 58.162 56.400 -0.201 0.000 0.801 139 E CB -0.244 29.419 29.700 -0.061 0.000 0.743 139 E HN 0.642 nan 8.360 nan 0.000 0.453 140 E N -0.311 119.865 120.200 -0.039 0.000 2.072 140 E HA -0.148 4.204 4.350 0.003 0.000 0.191 140 E C 1.783 178.398 176.600 0.025 0.000 0.985 140 E CA 0.661 57.068 56.400 0.012 0.000 0.801 140 E CB -0.193 29.555 29.700 0.080 0.000 0.750 140 E HN 0.180 nan 8.360 nan 0.000 0.452 141 F N 1.395 121.284 119.950 -0.100 0.000 2.075 141 F HA -0.229 4.299 4.527 0.002 0.000 0.297 141 F C 2.150 177.859 175.800 -0.153 0.000 1.113 141 F CA 1.132 59.100 58.000 -0.053 0.000 1.218 141 F CB -0.335 38.728 39.000 0.105 0.000 0.984 141 F HN -0.208 nan 8.300 nan 0.000 0.472 142 V N 0.002 119.761 119.914 -0.259 0.000 2.392 142 V HA -0.266 3.855 4.120 0.003 0.000 0.249 142 V C 1.408 177.354 176.094 -0.246 0.000 1.059 142 V CA 1.502 63.595 62.300 -0.345 0.000 1.051 142 V CB -0.896 30.624 31.823 -0.505 0.000 0.658 142 V HN 0.337 nan 8.190 nan 0.000 0.455 147 A N 0.000 122.775 122.820 -0.075 0.000 2.254 147 A HA 0.000 4.322 4.320 0.003 0.000 0.244 147 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 147 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486