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 1xfx_1_P DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVXRSLGQN PTEAELQDXI DATA SEQUENCE NEVDADGNGT IDFPEFLTXX ARKXKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVXTNL GEKLTDEEVD QXIREADIDG DGQVNYEEFV QXXTAK 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 0.000 175.990 176.000 -0.016 0.000 1.003 3 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 3 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 4 L N 0.446 121.655 121.223 -0.024 0.000 2.605 4 L HA 0.696 5.034 4.340 -0.002 0.000 0.296 4 L C 1.196 178.084 176.870 0.030 0.000 1.255 4 L CA 1.149 55.997 54.840 0.014 0.000 0.879 4 L CB -0.194 41.866 42.059 0.002 0.000 1.124 4 L HN 1.214 nan 8.230 nan 0.000 0.507 5 T N 0.409 114.993 114.554 0.050 0.000 2.766 5 T HA 0.286 4.635 4.350 -0.002 0.000 0.295 5 T C 1.369 176.102 174.700 0.055 0.000 1.024 5 T CA 0.594 62.720 62.100 0.043 0.000 1.018 5 T CB 0.447 69.338 68.868 0.039 0.000 1.002 5 T HN 1.021 nan 8.240 nan 0.000 0.532 6 E N 1.142 121.368 120.200 0.042 0.000 2.031 6 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 6 E C 1.934 178.571 176.600 0.062 0.000 0.994 6 E CA 1.501 57.929 56.400 0.047 0.000 0.800 6 E CB -0.445 29.274 29.700 0.032 0.000 0.752 6 E HN 0.831 nan 8.360 nan 0.000 0.447 7 E N 0.952 121.181 120.200 0.048 0.000 2.097 7 E HA -0.357 3.992 4.350 -0.002 0.000 0.196 7 E C 2.289 178.923 176.600 0.057 0.000 1.000 7 E CA 1.762 58.188 56.400 0.043 0.000 0.804 7 E CB -0.131 29.586 29.700 0.027 0.000 0.740 7 E HN 0.483 nan 8.360 nan 0.000 0.454 8 Q N -0.305 119.544 119.800 0.081 0.000 2.364 8 Q HA -0.141 4.198 4.340 -0.002 0.000 0.209 8 Q C 1.845 178.011 176.000 0.278 0.000 0.977 8 Q CA 1.052 56.938 55.803 0.138 0.000 0.885 8 Q CB 0.137 28.975 28.738 0.167 0.000 0.941 8 Q HN 0.328 nan 8.270 nan 0.000 0.464 9 I N -0.200 120.499 120.570 0.216 0.000 2.512 9 I HA -0.016 4.153 4.170 -0.002 0.000 0.247 9 I C 2.336 178.591 176.117 0.231 0.000 1.094 9 I CA 1.052 62.513 61.300 0.267 0.000 1.427 9 I CB -1.789 36.298 38.000 0.146 0.000 1.149 9 I HN 0.222 nan 8.210 nan 0.000 0.438 10 A N 1.172 124.074 122.820 0.136 0.000 1.940 10 A HA -0.278 4.041 4.320 -0.002 0.000 0.221 10 A C 2.221 179.869 177.584 0.107 0.000 1.190 10 A CA 2.241 54.344 52.037 0.110 0.000 0.647 10 A CB -0.830 18.210 19.000 0.068 0.000 0.821 10 A HN 0.542 nan 8.150 nan 0.000 0.457 11 E N -1.200 119.024 120.200 0.041 0.000 2.023 11 E HA -0.187 4.161 4.350 -0.002 0.000 0.196 11 E C 1.530 178.141 176.600 0.020 0.000 1.003 11 E CA 1.395 57.762 56.400 -0.055 0.000 0.809 11 E CB -0.385 29.160 29.700 -0.258 0.000 0.755 11 E HN 0.651 nan 8.360 nan 0.000 0.449 12 F N 0.823 120.886 119.950 0.189 0.000 2.549 12 F HA -0.144 4.381 4.527 -0.004 0.000 0.295 12 F C 1.888 177.931 175.800 0.404 0.000 1.124 12 F CA 0.931 59.145 58.000 0.357 0.000 1.482 12 F CB -0.096 39.086 39.000 0.303 0.000 1.108 12 F HN -0.102 nan 8.300 nan 0.000 0.602 13 K N -0.649 119.992 120.400 0.401 0.000 2.312 13 K HA 0.076 4.395 4.320 -0.002 0.000 0.206 13 K C 1.983 178.758 176.600 0.290 0.000 1.121 13 K CA 0.254 56.761 56.287 0.366 0.000 0.923 13 K CB -0.366 32.311 32.500 0.295 0.000 1.162 13 K HN -0.199 nan 8.250 nan 0.000 0.478 14 E N 0.814 121.134 120.200 0.200 0.000 2.108 14 E HA -0.256 4.093 4.350 -0.002 0.000 0.203 14 E C 1.800 178.497 176.600 0.161 0.000 1.022 14 E CA 1.811 58.300 56.400 0.149 0.000 0.823 14 E CB -0.135 29.624 29.700 0.098 0.000 0.744 14 E HN 0.295 nan 8.360 nan 0.000 0.456 15 A N 0.458 123.367 122.820 0.148 0.000 1.872 15 A HA -0.139 4.180 4.320 -0.002 0.000 0.214 15 A C 2.059 179.700 177.584 0.095 0.000 1.187 15 A CA 1.124 53.224 52.037 0.105 0.000 0.614 15 A CB -0.878 18.130 19.000 0.014 0.000 0.826 15 A HN 0.323 nan 8.150 nan 0.000 0.442 16 F N 1.505 121.414 119.950 -0.069 0.000 2.154 16 F HA -0.193 4.334 4.527 0.000 0.000 0.301 16 F C 2.398 178.132 175.800 -0.110 0.000 1.087 16 F CA 1.887 59.732 58.000 -0.258 0.000 1.274 16 F CB -0.130 38.624 39.000 -0.410 0.000 1.009 16 F HN 0.200 nan 8.300 nan 0.000 0.485 17 S N 0.743 116.479 115.700 0.059 0.000 2.348 17 S HA -0.084 4.385 4.470 -0.002 0.000 0.219 17 S C 2.085 176.674 174.600 -0.019 0.000 1.033 17 S CA 0.827 59.022 58.200 -0.009 0.000 0.974 17 S CB -0.735 62.553 63.200 0.146 0.000 0.868 17 S HN 0.421 nan 8.310 nan 0.000 0.459 18 L N 0.266 121.555 121.223 0.108 0.000 2.211 18 L HA -0.168 4.171 4.340 -0.002 0.000 0.216 18 L C 0.549 177.354 176.870 -0.108 0.000 1.092 18 L CA 1.599 56.481 54.840 0.070 0.000 0.767 18 L CB -0.243 41.962 42.059 0.244 0.000 0.894 18 L HN 0.313 nan 8.230 nan 0.000 0.437 19 F N -1.560 118.267 119.950 -0.204 0.000 2.708 19 F HA 0.206 4.732 4.527 -0.001 0.000 0.300 19 F C 0.398 176.020 175.800 -0.296 0.000 1.118 19 F CA -0.995 56.874 58.000 -0.219 0.000 1.307 19 F CB -0.075 38.802 39.000 -0.205 0.000 0.986 19 F HN -0.098 nan 8.300 nan 0.000 0.522 20 D N 0.910 121.188 120.400 -0.202 0.000 2.499 20 D HA 0.104 4.743 4.640 -0.002 0.000 0.225 20 D C 1.344 177.543 176.300 -0.170 0.000 1.124 20 D CA 0.148 53.988 54.000 -0.266 0.000 0.938 20 D CB 0.596 41.199 40.800 -0.328 0.000 1.014 20 D HN -0.081 nan 8.370 nan 0.000 0.517 21 K N 1.665 121.978 120.400 -0.145 0.000 1.971 21 K HA -0.124 4.195 4.320 -0.002 0.000 0.221 21 K C 0.436 176.981 176.600 -0.090 0.000 1.050 21 K CA 1.119 57.337 56.287 -0.116 0.000 0.967 21 K CB -0.176 32.266 32.500 -0.097 0.000 0.733 21 K HN 0.575 nan 8.250 nan 0.000 0.445 22 D N 0.623 120.976 120.400 -0.078 0.000 2.826 22 D HA -0.027 4.612 4.640 -0.002 0.000 0.229 22 D C 0.757 177.026 176.300 -0.051 0.000 1.091 22 D CA 0.430 54.397 54.000 -0.055 0.000 1.061 22 D CB -1.087 39.685 40.800 -0.046 0.000 1.155 22 D HN 0.365 nan 8.370 nan 0.000 0.450 23 G N 2.362 111.131 108.800 -0.052 0.000 3.156 23 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.352 23 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.352 23 G C 0.805 175.704 174.900 -0.001 0.000 0.772 23 G CA 1.265 46.346 45.100 -0.032 0.000 0.650 23 G HN 0.590 nan 8.290 nan 0.000 0.646 24 D N -0.225 120.167 120.400 -0.013 0.000 2.036 24 D HA 0.264 4.902 4.640 -0.002 0.000 0.236 24 D C 1.831 178.168 176.300 0.062 0.000 0.976 24 D CA 1.620 55.639 54.000 0.032 0.000 0.918 24 D CB -0.748 40.065 40.800 0.022 0.000 1.094 24 D HN 0.674 nan 8.370 nan 0.000 0.459 25 G N -1.842 106.918 108.800 -0.067 0.000 4.496 25 G HA2 0.223 4.182 3.960 -0.002 0.000 0.211 25 G HA3 0.223 4.182 3.960 -0.002 0.000 0.211 25 G C -0.208 174.385 174.900 -0.511 0.000 0.831 25 G CA 0.308 45.144 45.100 -0.440 0.000 0.815 25 G HN 0.790 nan 8.290 nan 0.000 0.528 26 T N -0.517 113.929 114.554 -0.181 0.000 2.893 26 T HA 0.775 5.124 4.350 -0.002 0.000 0.291 26 T C -0.248 174.376 174.700 -0.126 0.000 1.028 26 T CA -0.813 61.261 62.100 -0.045 0.000 0.995 26 T CB 2.350 71.223 68.868 0.007 0.000 1.051 26 T HN 0.866 nan 8.240 nan 0.000 0.470 27 I N -0.260 120.260 120.570 -0.083 0.000 2.646 27 I HA 0.702 4.871 4.170 -0.002 0.000 0.299 27 I C 0.603 176.679 176.117 -0.069 0.000 1.036 27 I CA -1.085 60.105 61.300 -0.184 0.000 1.074 27 I CB 2.209 39.967 38.000 -0.403 0.000 1.258 27 I HN 0.905 nan 8.210 nan 0.000 0.430 28 T N 0.892 115.401 114.554 -0.075 0.000 2.750 28 T HA 0.173 4.521 4.350 -0.002 0.000 0.351 28 T C 1.009 175.698 174.700 -0.018 0.000 1.082 28 T CA 0.574 62.654 62.100 -0.034 0.000 1.022 28 T CB 0.419 69.266 68.868 -0.034 0.000 1.249 28 T HN 0.757 nan 8.240 nan 0.000 0.520 29 T N 0.768 115.320 114.554 -0.005 0.000 2.781 29 T HA 0.026 4.375 4.350 -0.002 0.000 0.252 29 T C 1.997 176.698 174.700 0.001 0.000 1.039 29 T CA 0.940 63.044 62.100 0.008 0.000 1.147 29 T CB -0.379 68.495 68.868 0.010 0.000 0.865 29 T HN 0.571 nan 8.240 nan 0.000 0.423 30 K N 1.859 122.257 120.400 -0.003 0.000 2.113 30 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 30 K C 2.157 178.754 176.600 -0.006 0.000 1.047 30 K CA 1.218 57.504 56.287 -0.002 0.000 0.928 30 K CB -0.320 32.179 32.500 -0.002 0.000 0.716 30 K HN 0.431 nan 8.250 nan 0.000 0.446 31 E N 0.027 120.214 120.200 -0.022 0.000 2.110 31 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 31 E C 1.756 178.313 176.600 -0.071 0.000 0.988 31 E CA 0.761 57.136 56.400 -0.041 0.000 0.804 31 E CB -0.078 29.566 29.700 -0.093 0.000 0.745 31 E HN 0.105 nan 8.360 nan 0.000 0.458 32 L N 0.519 121.712 121.223 -0.050 0.000 1.988 32 L HA -0.039 4.300 4.340 -0.002 0.000 0.207 32 L C 2.242 179.102 176.870 -0.017 0.000 1.071 32 L CA 2.344 57.170 54.840 -0.023 0.000 0.744 32 L CB -1.246 40.846 42.059 0.055 0.000 0.893 32 L HN 0.123 nan 8.230 nan 0.000 0.433 33 G N -1.600 107.199 108.800 -0.001 0.000 2.597 33 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.222 33 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.222 33 G C 1.391 176.269 174.900 -0.036 0.000 1.135 33 G CA 1.661 46.759 45.100 -0.003 0.000 0.759 33 G HN 0.489 nan 8.290 nan 0.000 0.595 34 T N 0.292 114.811 114.554 -0.058 0.000 2.978 34 T HA 0.171 4.519 4.350 -0.002 0.000 0.262 34 T C 1.526 175.997 174.700 -0.383 0.000 1.063 34 T CA 0.299 62.329 62.100 -0.118 0.000 1.140 34 T CB 0.051 68.942 68.868 0.039 0.000 0.886 34 T HN 0.074 nan 8.240 nan 0.000 0.470 38 S N 1.732 117.326 115.700 -0.175 0.000 2.387 38 S HA -0.122 4.346 4.470 -0.002 0.000 0.230 38 S C 1.705 176.231 174.600 -0.124 0.000 1.035 38 S CA 1.199 59.294 58.200 -0.176 0.000 1.014 38 S CB -0.352 62.600 63.200 -0.412 0.000 0.836 38 S HN 0.313 nan 8.310 nan 0.000 0.466 39 L N 1.173 122.320 121.223 -0.127 0.000 2.633 39 L HA 0.118 4.457 4.340 -0.002 0.000 0.235 39 L C 1.795 178.634 176.870 -0.051 0.000 1.163 39 L CA 0.648 55.439 54.840 -0.082 0.000 0.859 39 L CB -1.066 40.967 42.059 -0.044 0.000 0.973 39 L HN 0.764 nan 8.230 nan 0.000 0.451 40 G N -0.174 108.598 108.800 -0.046 0.000 2.132 40 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.228 40 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.228 40 G C 0.101 174.989 174.900 -0.021 0.000 1.000 40 G CA 0.046 45.125 45.100 -0.035 0.000 0.693 40 G HN 0.435 nan 8.290 nan 0.000 0.515 41 Q N -0.472 119.323 119.800 -0.008 0.000 2.852 41 Q HA 0.698 5.036 4.340 -0.002 0.000 0.262 41 Q C -0.085 175.916 176.000 0.001 0.000 1.051 41 Q CA -0.548 55.260 55.803 0.008 0.000 0.894 41 Q CB 1.407 30.171 28.738 0.043 0.000 1.381 41 Q HN 0.536 nan 8.270 nan 0.000 0.501 42 N N 0.244 118.949 118.700 0.008 0.000 3.547 42 N HA 0.113 4.852 4.740 -0.002 0.000 0.203 42 N C -3.066 172.449 175.510 0.007 0.000 1.410 42 N CA -0.740 52.312 53.050 0.003 0.000 0.811 42 N CB 0.547 39.029 38.487 -0.008 0.000 1.665 42 N HN 0.333 nan 8.380 nan 0.000 0.686 43 P HA 0.184 nan 4.420 nan 0.000 0.272 43 P C 0.276 177.582 177.300 0.009 0.000 1.230 43 P CA 0.152 63.261 63.100 0.015 0.000 0.788 43 P CB 0.630 32.345 31.700 0.026 0.000 0.949 44 T N -2.451 112.107 114.554 0.007 0.000 2.904 44 T HA 0.130 4.479 4.350 -0.002 0.000 0.290 44 T C 1.208 175.911 174.700 0.006 0.000 1.018 44 T CA -0.522 61.580 62.100 0.004 0.000 1.075 44 T CB 0.793 69.662 68.868 0.002 0.000 0.986 44 T HN 0.418 nan 8.240 nan 0.000 0.523 45 E N 1.264 121.467 120.200 0.004 0.000 2.136 45 E HA -0.294 4.055 4.350 -0.002 0.000 0.208 45 E C 2.165 178.769 176.600 0.006 0.000 1.035 45 E CA 1.731 58.134 56.400 0.005 0.000 0.838 45 E CB -0.389 29.313 29.700 0.003 0.000 0.748 45 E HN 0.836 nan 8.360 nan 0.000 0.459 46 A N 0.521 123.345 122.820 0.005 0.000 2.044 46 A HA -0.053 4.266 4.320 -0.002 0.000 0.213 46 A C 1.886 179.474 177.584 0.007 0.000 1.169 46 A CA 0.494 52.534 52.037 0.006 0.000 0.724 46 A CB -0.009 18.993 19.000 0.004 0.000 0.840 46 A HN 0.185 nan 8.150 nan 0.000 0.463 47 E N -0.420 119.784 120.200 0.007 0.000 2.418 47 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 47 E C 1.553 178.162 176.600 0.014 0.000 1.026 47 E CA 0.488 56.893 56.400 0.008 0.000 0.862 47 E CB -0.071 29.632 29.700 0.007 0.000 0.799 47 E HN 0.418 nan 8.360 nan 0.000 0.518 48 L N 0.700 121.933 121.223 0.017 0.000 2.217 48 L HA -0.110 4.229 4.340 -0.002 0.000 0.211 48 L C 1.716 178.602 176.870 0.027 0.000 1.107 48 L CA 1.468 56.323 54.840 0.025 0.000 0.783 48 L CB -0.060 42.012 42.059 0.022 0.000 0.919 48 L HN 0.066 nan 8.230 nan 0.000 0.442 49 Q N -0.560 119.251 119.800 0.019 0.000 2.013 49 Q HA 0.020 4.359 4.340 -0.002 0.000 0.195 49 Q C 0.668 176.678 176.000 0.018 0.000 0.974 49 Q CA 0.682 56.496 55.803 0.019 0.000 0.826 49 Q CB -0.399 28.347 28.738 0.014 0.000 0.895 49 Q HN 0.370 nan 8.270 nan 0.000 0.448 53 N N 1.633 120.348 118.700 0.025 0.000 2.184 53 N HA -0.253 4.485 4.740 -0.002 0.000 0.190 53 N C 0.903 176.422 175.510 0.015 0.000 1.011 53 N CA 1.902 54.963 53.050 0.018 0.000 0.867 53 N CB 0.009 38.505 38.487 0.014 0.000 0.993 53 N HN 0.346 nan 8.380 nan 0.000 0.433 54 E N -0.437 119.771 120.200 0.013 0.000 2.296 54 E HA 0.138 4.487 4.350 -0.002 0.000 0.196 54 E C -1.195 175.410 176.600 0.008 0.000 1.143 54 E CA -0.111 56.293 56.400 0.007 0.000 1.145 54 E CB 0.052 29.753 29.700 0.001 0.000 1.215 54 E HN 0.265 nan 8.360 nan 0.000 0.447 55 V N -1.958 117.966 119.914 0.016 0.000 2.697 55 V HA 0.367 4.486 4.120 -0.002 0.000 0.296 55 V C -0.654 175.453 176.094 0.022 0.000 1.140 55 V CA -0.971 61.339 62.300 0.017 0.000 0.921 55 V CB 1.997 33.831 31.823 0.019 0.000 1.036 55 V HN -0.171 nan 8.190 nan 0.000 0.438 56 D N 3.660 124.071 120.400 0.018 0.000 3.010 56 D HA 0.565 5.204 4.640 -0.002 0.000 0.347 56 D C 0.940 177.252 176.300 0.020 0.000 1.340 56 D CA 0.450 54.462 54.000 0.020 0.000 0.858 56 D CB 1.482 42.291 40.800 0.016 0.000 1.111 56 D HN 0.879 nan 8.370 nan 0.000 0.482 57 A N 0.505 123.339 122.820 0.024 0.000 2.462 57 A HA 0.196 4.515 4.320 -0.002 0.000 0.261 57 A C 0.343 177.945 177.584 0.029 0.000 1.323 57 A CA -0.176 51.875 52.037 0.024 0.000 0.913 57 A CB 0.142 19.156 19.000 0.023 0.000 1.028 57 A HN -0.044 nan 8.150 nan 0.000 0.511 58 D N -0.274 120.144 120.400 0.031 0.000 2.650 58 D HA 0.431 5.070 4.640 -0.002 0.000 0.265 58 D C 0.416 176.733 176.300 0.028 0.000 1.339 58 D CA 0.885 54.906 54.000 0.035 0.000 0.816 58 D CB 0.681 41.508 40.800 0.045 0.000 1.091 58 D HN 0.543 nan 8.370 nan 0.000 0.483 59 G N 1.135 109.949 108.800 0.023 0.000 3.209 59 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.686 59 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.686 59 G C -0.557 174.354 174.900 0.019 0.000 1.065 59 G CA -1.192 43.919 45.100 0.018 0.000 0.812 59 G HN 0.062 nan 8.290 nan 0.000 0.573 60 N N 1.298 120.007 118.700 0.016 0.000 2.484 60 N HA 0.453 5.192 4.740 -0.002 0.000 0.295 60 N C 1.141 176.661 175.510 0.017 0.000 1.240 60 N CA 1.764 54.823 53.050 0.016 0.000 1.085 60 N CB 0.162 38.657 38.487 0.013 0.000 1.465 60 N HN 1.833 nan 8.380 nan 0.000 0.496 61 G N -0.032 108.780 108.800 0.021 0.000 2.828 61 G HA2 0.022 3.981 3.960 -0.002 0.000 0.226 61 G HA3 0.022 3.981 3.960 -0.002 0.000 0.226 61 G C -0.319 174.595 174.900 0.025 0.000 1.090 61 G CA -0.198 44.915 45.100 0.021 0.000 1.035 61 G HN 0.575 nan 8.290 nan 0.000 0.578 62 T N 0.222 114.796 114.554 0.035 0.000 3.579 62 T HA 0.534 4.883 4.350 -0.002 0.000 0.360 62 T C -0.529 174.208 174.700 0.062 0.000 1.285 62 T CA -0.055 62.069 62.100 0.040 0.000 1.127 62 T CB 0.676 69.559 68.868 0.025 0.000 1.244 62 T HN 1.276 nan 8.240 nan 0.000 0.476 63 I N 2.098 122.724 120.570 0.092 0.000 2.607 63 I HA 0.849 5.018 4.170 -0.002 0.000 0.305 63 I C 0.121 176.326 176.117 0.146 0.000 0.995 63 I CA -1.030 60.341 61.300 0.118 0.000 1.148 63 I CB 1.654 39.744 38.000 0.150 0.000 1.323 63 I HN 0.694 nan 8.210 nan 0.000 0.461 64 D N 3.255 123.728 120.400 0.122 0.000 2.453 64 D HA 0.295 4.933 4.640 -0.002 0.000 0.282 64 D C 0.605 176.886 176.300 -0.033 0.000 1.222 64 D CA -0.387 53.689 54.000 0.126 0.000 1.079 64 D CB 0.254 41.189 40.800 0.226 0.000 1.128 64 D HN 0.472 nan 8.370 nan 0.000 0.568 65 F N -0.596 119.260 119.950 -0.157 0.000 2.084 65 F HA 0.115 4.641 4.527 -0.002 0.000 0.296 65 F C -0.766 174.882 175.800 -0.252 0.000 1.111 65 F CA 0.382 58.105 58.000 -0.463 0.000 1.224 65 F CB -2.221 36.661 39.000 -0.197 0.000 0.991 65 F HN 0.235 nan 8.300 nan 0.000 0.471 66 P HA -0.136 nan 4.420 nan 0.000 0.213 66 P C 1.532 178.834 177.300 0.003 0.000 1.170 66 P CA 1.522 64.639 63.100 0.029 0.000 0.893 66 P CB -0.054 31.662 31.700 0.027 0.000 0.784 67 E N -1.612 118.611 120.200 0.039 0.000 2.279 67 E HA -0.246 4.103 4.350 -0.002 0.000 0.205 67 E C 1.678 178.304 176.600 0.043 0.000 1.028 67 E CA 1.243 57.665 56.400 0.038 0.000 0.830 67 E CB -0.554 29.189 29.700 0.071 0.000 0.736 67 E HN 0.301 nan 8.360 nan 0.000 0.478 68 F N 0.114 119.975 119.950 -0.149 0.000 2.222 68 F HA -0.054 4.474 4.527 0.001 0.000 0.285 68 F C 2.076 177.745 175.800 -0.219 0.000 1.068 68 F CA 0.285 58.177 58.000 -0.179 0.000 1.265 68 F CB -0.613 38.185 39.000 -0.336 0.000 1.087 68 F HN -0.043 nan 8.300 nan 0.000 0.511 69 L N 1.166 122.178 121.223 -0.351 0.000 2.051 69 L HA -0.110 4.229 4.340 -0.002 0.000 0.214 69 L C 1.194 177.796 176.870 -0.445 0.000 1.076 69 L CA 1.839 56.386 54.840 -0.489 0.000 0.758 69 L CB -1.654 40.302 42.059 -0.171 0.000 0.890 69 L HN 0.215 nan 8.230 nan 0.000 0.433 74 R N 0.695 121.139 120.500 -0.094 0.000 2.293 74 R HA -0.219 4.120 4.340 -0.002 0.000 0.245 74 R C 0.949 177.219 176.300 -0.050 0.000 1.105 74 R CA 2.332 58.394 56.100 -0.063 0.000 0.916 74 R CB -0.814 29.451 30.300 -0.058 0.000 0.963 74 R HN 0.621 nan 8.270 nan 0.000 0.429 78 D N -1.650 118.744 120.400 -0.010 0.000 2.278 78 D HA -0.034 4.605 4.640 -0.002 0.000 0.228 78 D C -0.415 175.888 176.300 0.005 0.000 1.364 78 D CA 0.319 54.317 54.000 -0.004 0.000 1.345 78 D CB 0.768 41.564 40.800 -0.007 0.000 1.961 78 D HN 0.146 nan 8.370 nan 0.000 0.396 79 T N 0.661 115.220 114.554 0.008 0.000 2.928 79 T HA 0.153 4.502 4.350 -0.002 0.000 0.305 79 T C -0.110 174.605 174.700 0.024 0.000 1.035 79 T CA 0.840 62.950 62.100 0.017 0.000 1.145 79 T CB 0.465 69.345 68.868 0.019 0.000 0.963 79 T HN 0.095 nan 8.240 nan 0.000 0.545 80 D N 1.927 122.344 120.400 0.028 0.000 2.619 80 D HA 0.031 4.670 4.640 -0.002 0.000 0.300 80 D C 1.619 177.944 176.300 0.041 0.000 1.502 80 D CA 0.208 54.228 54.000 0.034 0.000 0.865 80 D CB -0.122 40.694 40.800 0.028 0.000 1.343 80 D HN 0.641 nan 8.370 nan 0.000 0.447 81 S N 0.773 116.497 115.700 0.041 0.000 2.399 81 S HA -0.211 4.258 4.470 -0.002 0.000 0.231 81 S C 1.776 176.417 174.600 0.069 0.000 1.022 81 S CA 1.095 59.325 58.200 0.050 0.000 0.983 81 S CB -0.201 63.022 63.200 0.038 0.000 0.803 81 S HN 0.358 nan 8.310 nan 0.000 0.480 82 E N 1.263 121.502 120.200 0.066 0.000 2.301 82 E HA -0.320 4.029 4.350 -0.002 0.000 0.202 82 E C 1.793 178.462 176.600 0.116 0.000 1.017 82 E CA 1.635 58.089 56.400 0.090 0.000 0.831 82 E CB -0.186 29.559 29.700 0.074 0.000 0.742 82 E HN 0.693 nan 8.360 nan 0.000 0.491 83 E N 0.294 120.546 120.200 0.088 0.000 2.042 83 E HA -0.111 4.238 4.350 -0.002 0.000 0.189 83 E C 1.804 178.466 176.600 0.102 0.000 0.974 83 E CA 1.278 57.726 56.400 0.079 0.000 0.806 83 E CB 0.018 29.750 29.700 0.052 0.000 0.769 83 E HN 0.219 nan 8.360 nan 0.000 0.451 84 E N 0.480 120.741 120.200 0.101 0.000 2.049 84 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 84 E C 2.036 178.746 176.600 0.184 0.000 1.007 84 E CA 1.400 57.871 56.400 0.119 0.000 0.809 84 E CB -0.279 29.481 29.700 0.100 0.000 0.749 84 E HN 0.303 nan 8.360 nan 0.000 0.450 85 I N 0.410 121.103 120.570 0.204 0.000 2.315 85 I HA -0.333 3.836 4.170 -0.002 0.000 0.251 85 I C 2.536 178.942 176.117 0.481 0.000 1.125 85 I CA 1.245 62.730 61.300 0.309 0.000 1.392 85 I CB -0.201 37.930 38.000 0.219 0.000 1.065 85 I HN 0.078 nan 8.210 nan 0.000 0.424 86 R N 0.954 121.672 120.500 0.363 0.000 2.193 86 R HA -0.095 4.244 4.340 -0.002 0.000 0.213 86 R C 1.828 178.259 176.300 0.218 0.000 1.055 86 R CA 0.964 57.244 56.100 0.300 0.000 0.995 86 R CB 0.101 30.409 30.300 0.013 0.000 0.893 86 R HN 0.420 nan 8.270 nan 0.000 0.459 87 E N -0.036 120.282 120.200 0.197 0.000 2.190 87 E HA -0.006 4.343 4.350 -0.002 0.000 0.191 87 E C 1.923 178.647 176.600 0.206 0.000 0.978 87 E CA 0.614 57.105 56.400 0.151 0.000 0.839 87 E CB 0.089 29.852 29.700 0.105 0.000 0.787 87 E HN 0.385 nan 8.360 nan 0.000 0.473 88 A N 1.716 124.715 122.820 0.298 0.000 1.865 88 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 88 A C 2.005 179.838 177.584 0.416 0.000 1.191 88 A CA 1.342 53.623 52.037 0.407 0.000 0.623 88 A CB -0.912 18.391 19.000 0.504 0.000 0.826 88 A HN 0.315 nan 8.150 nan 0.000 0.444 89 F N 0.828 120.845 119.950 0.111 0.000 2.043 89 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 89 F C 2.469 178.191 175.800 -0.130 0.000 1.121 89 F CA 2.286 60.026 58.000 -0.432 0.000 1.199 89 F CB -0.248 38.431 39.000 -0.535 0.000 0.968 89 F HN 0.123 nan 8.300 nan 0.000 0.478 90 R N -0.178 120.381 120.500 0.098 0.000 2.200 90 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 90 R C 2.080 178.329 176.300 -0.085 0.000 1.127 90 R CA 1.286 57.379 56.100 -0.012 0.000 0.989 90 R CB -0.795 29.543 30.300 0.063 0.000 0.869 90 R HN 0.313 nan 8.270 nan 0.000 0.459 91 V N 0.212 120.115 119.914 -0.019 0.000 2.323 91 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 91 V C 1.781 177.783 176.094 -0.153 0.000 1.041 91 V CA 1.681 63.942 62.300 -0.064 0.000 1.025 91 V CB -0.413 31.386 31.823 -0.040 0.000 0.656 91 V HN 0.126 nan 8.190 nan 0.000 0.451 92 F N 0.316 120.127 119.950 -0.231 0.000 2.407 92 F HA 0.003 4.529 4.527 -0.003 0.000 0.299 92 F C 1.325 176.937 175.800 -0.312 0.000 1.097 92 F CA 0.820 58.683 58.000 -0.229 0.000 1.422 92 F CB -0.283 38.577 39.000 -0.234 0.000 1.067 92 F HN 0.200 nan 8.300 nan 0.000 0.539 93 D N 0.814 121.026 120.400 -0.314 0.000 2.551 93 D HA -0.001 4.638 4.640 -0.002 0.000 0.223 93 D C 1.215 177.438 176.300 -0.128 0.000 1.144 93 D CA 0.157 53.978 54.000 -0.298 0.000 1.025 93 D CB 0.124 40.614 40.800 -0.516 0.000 1.085 93 D HN -0.080 nan 8.370 nan 0.000 0.506 94 K N 1.421 121.786 120.400 -0.059 0.000 2.281 94 K HA -0.117 4.202 4.320 -0.002 0.000 0.203 94 K C 0.914 177.505 176.600 -0.014 0.000 1.046 94 K CA 1.004 57.278 56.287 -0.022 0.000 0.938 94 K CB 0.130 32.652 32.500 0.036 0.000 0.737 94 K HN 0.602 nan 8.250 nan 0.000 0.458 95 D N -1.451 118.943 120.400 -0.009 0.000 2.369 95 D HA 0.035 4.674 4.640 -0.002 0.000 0.211 95 D C 1.025 177.333 176.300 0.013 0.000 1.077 95 D CA 0.719 54.721 54.000 0.003 0.000 0.842 95 D CB 0.216 41.022 40.800 0.010 0.000 0.947 95 D HN 0.169 nan 8.370 nan 0.000 0.509 96 G N 1.882 110.688 108.800 0.010 0.000 2.136 96 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.242 96 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.242 96 G C 0.653 175.585 174.900 0.054 0.000 0.989 96 G CA 0.398 45.511 45.100 0.023 0.000 0.682 96 G HN 0.619 nan 8.290 nan 0.000 0.522 97 N N -0.244 118.507 118.700 0.086 0.000 2.412 97 N HA 0.317 5.055 4.740 -0.002 0.000 0.184 97 N C 1.758 177.380 175.510 0.186 0.000 1.101 97 N CA 0.548 53.698 53.050 0.167 0.000 0.881 97 N CB 0.114 38.733 38.487 0.221 0.000 0.969 97 N HN 1.402 nan 8.380 nan 0.000 0.459 98 G N -0.338 108.519 108.800 0.095 0.000 2.179 98 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.260 98 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.260 98 G C -0.479 174.339 174.900 -0.137 0.000 0.977 98 G CA 0.314 45.412 45.100 -0.004 0.000 0.641 98 G HN 0.450 nan 8.290 nan 0.000 0.533 99 Y N -0.958 119.470 120.300 0.213 0.000 2.545 99 Y HA 0.720 5.269 4.550 -0.001 0.000 0.348 99 Y C 0.427 176.349 175.900 0.037 0.000 1.002 99 Y CA -1.213 57.003 58.100 0.194 0.000 1.039 99 Y CB 1.650 40.180 38.460 0.118 0.000 1.271 99 Y HN 0.052 nan 8.280 nan 0.000 0.467 100 I N 2.645 123.332 120.570 0.195 0.000 2.354 100 I HA 0.300 4.469 4.170 -0.002 0.000 0.286 100 I C -0.476 175.714 176.117 0.122 0.000 1.007 100 I CA -0.446 60.885 61.300 0.050 0.000 1.167 100 I CB 1.074 39.059 38.000 -0.025 0.000 1.320 100 I HN 0.627 nan 8.210 nan 0.000 0.458 101 S N 4.402 120.160 115.700 0.097 0.000 2.616 101 S HA 0.518 4.987 4.470 -0.002 0.000 0.277 101 S C 1.149 175.800 174.600 0.085 0.000 1.234 101 S CA -0.352 57.898 58.200 0.083 0.000 1.028 101 S CB 1.986 65.221 63.200 0.057 0.000 0.988 101 S HN 0.692 nan 8.310 nan 0.000 0.522 102 A N 2.102 124.966 122.820 0.074 0.000 1.986 102 A HA 0.049 4.368 4.320 -0.002 0.000 0.220 102 A C 2.306 179.936 177.584 0.076 0.000 1.171 102 A CA 1.904 53.986 52.037 0.076 0.000 0.640 102 A CB -1.582 17.452 19.000 0.057 0.000 0.811 102 A HN 1.333 nan 8.150 nan 0.000 0.451 103 A N 0.839 123.694 122.820 0.058 0.000 1.883 103 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 103 A C 1.971 179.601 177.584 0.076 0.000 1.186 103 A CA 1.721 53.785 52.037 0.045 0.000 0.624 103 A CB -0.622 18.386 19.000 0.013 0.000 0.822 103 A HN 0.785 nan 8.150 nan 0.000 0.444 104 E N -0.520 119.732 120.200 0.086 0.000 2.358 104 E HA -0.052 4.297 4.350 -0.002 0.000 0.195 104 E C 1.799 178.508 176.600 0.183 0.000 1.010 104 E CA 0.826 57.304 56.400 0.130 0.000 0.856 104 E CB -0.322 29.430 29.700 0.088 0.000 0.795 104 E HN 0.444 nan 8.360 nan 0.000 0.504 105 L N 2.120 123.456 121.223 0.189 0.000 1.973 105 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 105 L C 2.734 179.721 176.870 0.195 0.000 1.073 105 L CA 1.962 56.959 54.840 0.263 0.000 0.746 105 L CB -0.634 41.545 42.059 0.200 0.000 0.891 105 L HN 0.011 nan 8.230 nan 0.000 0.433 106 R N -1.697 118.890 120.500 0.144 0.000 2.140 106 R HA -0.318 4.021 4.340 -0.002 0.000 0.250 106 R C 2.381 178.754 176.300 0.122 0.000 1.150 106 R CA 2.084 58.253 56.100 0.114 0.000 0.966 106 R CB -0.554 29.802 30.300 0.093 0.000 0.869 106 R HN 0.657 nan 8.270 nan 0.000 0.445 107 H N 0.197 119.279 119.070 0.020 0.000 2.269 107 H HA -0.012 4.543 4.556 -0.002 0.000 0.299 107 H C 0.731 176.033 175.328 -0.044 0.000 1.058 107 H CA 1.726 57.767 56.048 -0.012 0.000 1.246 107 H CB -0.711 29.038 29.762 -0.020 0.000 1.376 107 H HN 0.003 nan 8.280 nan 0.000 0.503 111 N N 1.579 120.189 118.700 -0.150 0.000 2.205 111 N HA 0.080 4.819 4.740 -0.002 0.000 0.186 111 N C 1.366 176.814 175.510 -0.103 0.000 1.015 111 N CA 1.412 54.375 53.050 -0.145 0.000 0.862 111 N CB -0.266 38.088 38.487 -0.221 0.000 0.986 111 N HN 0.426 nan 8.380 nan 0.000 0.429 112 L N 0.114 121.275 121.223 -0.103 0.000 2.610 112 L HA 0.086 4.425 4.340 -0.002 0.000 0.232 112 L C 0.976 177.824 176.870 -0.036 0.000 1.149 112 L CA 0.005 54.805 54.840 -0.067 0.000 0.872 112 L CB -0.269 41.753 42.059 -0.062 0.000 0.992 112 L HN 0.243 nan 8.230 nan 0.000 0.447 113 G N 0.937 109.715 108.800 -0.037 0.000 2.165 113 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.226 113 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.226 113 G C -0.174 174.723 174.900 -0.005 0.000 1.035 113 G CA -0.045 45.044 45.100 -0.019 0.000 0.744 113 G HN 0.348 nan 8.290 nan 0.000 0.501 114 E N 0.339 120.538 120.200 -0.001 0.000 2.185 114 E HA 0.589 4.937 4.350 -0.002 0.000 0.261 114 E C -0.027 176.582 176.600 0.016 0.000 0.879 114 E CA -1.026 55.381 56.400 0.012 0.000 0.756 114 E CB 0.607 30.323 29.700 0.025 0.000 1.152 114 E HN -0.023 nan 8.360 nan 0.000 0.416 115 K N 4.523 124.933 120.400 0.016 0.000 2.315 115 K HA 0.286 4.605 4.320 -0.002 0.000 0.291 115 K C -0.453 176.161 176.600 0.023 0.000 1.074 115 K CA -0.104 56.194 56.287 0.018 0.000 0.936 115 K CB -0.084 32.424 32.500 0.014 0.000 1.049 115 K HN 0.601 nan 8.250 nan 0.000 0.471 116 L N 1.681 122.921 121.223 0.029 0.000 2.325 116 L HA 0.294 4.633 4.340 -0.002 0.000 0.278 116 L C 0.802 177.690 176.870 0.030 0.000 1.023 116 L CA -0.858 54.002 54.840 0.033 0.000 0.811 116 L CB 1.852 43.938 42.059 0.045 0.000 1.249 116 L HN 0.458 nan 8.230 nan 0.000 0.431 117 T N -0.895 113.675 114.554 0.027 0.000 2.814 117 T HA -0.012 4.337 4.350 -0.002 0.000 0.297 117 T C 0.967 175.682 174.700 0.026 0.000 0.956 117 T CA -0.426 61.688 62.100 0.024 0.000 1.123 117 T CB 0.597 69.476 68.868 0.019 0.000 0.902 117 T HN 0.660 nan 8.240 nan 0.000 0.528 118 D N 2.908 123.323 120.400 0.025 0.000 2.276 118 D HA -0.161 4.478 4.640 -0.002 0.000 0.200 118 D C 1.666 177.981 176.300 0.025 0.000 1.004 118 D CA 1.515 55.531 54.000 0.026 0.000 0.898 118 D CB 0.327 41.139 40.800 0.021 0.000 0.906 118 D HN 0.728 nan 8.370 nan 0.000 0.457 119 E N 0.432 120.645 120.200 0.022 0.000 2.008 119 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 119 E C 1.753 178.367 176.600 0.022 0.000 0.986 119 E CA 0.571 56.983 56.400 0.020 0.000 0.807 119 E CB -0.731 28.979 29.700 0.016 0.000 0.766 119 E HN 0.508 nan 8.360 nan 0.000 0.450 120 E N 0.989 121.203 120.200 0.023 0.000 2.495 120 E HA -0.036 4.312 4.350 -0.002 0.000 0.204 120 E C 1.343 177.962 176.600 0.033 0.000 1.163 120 E CA -0.079 56.336 56.400 0.025 0.000 0.922 120 E CB 0.157 29.870 29.700 0.023 0.000 0.918 120 E HN -0.008 nan 8.360 nan 0.000 0.537 121 V N 0.309 120.245 119.914 0.037 0.000 2.840 121 V HA -0.119 4.000 4.120 -0.002 0.000 0.234 121 V C 1.519 177.639 176.094 0.044 0.000 1.159 121 V CA 0.606 62.935 62.300 0.048 0.000 1.194 121 V CB 0.167 32.022 31.823 0.055 0.000 0.971 121 V HN 0.159 nan 8.190 nan 0.000 0.494 122 D N 0.109 120.532 120.400 0.038 0.000 2.315 122 D HA -0.134 4.505 4.640 -0.002 0.000 0.211 122 D C 1.360 177.678 176.300 0.030 0.000 0.977 122 D CA 0.941 54.961 54.000 0.033 0.000 0.894 122 D CB 0.135 40.951 40.800 0.026 0.000 0.910 122 D HN 0.274 nan 8.370 nan 0.000 0.490 126 R N 1.795 122.317 120.500 0.037 0.000 2.070 126 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 126 R C 1.843 178.158 176.300 0.025 0.000 1.137 126 R CA 2.362 58.480 56.100 0.029 0.000 0.945 126 R CB -0.024 30.289 30.300 0.022 0.000 0.845 126 R HN 0.344 nan 8.270 nan 0.000 0.430 127 E N -0.695 119.516 120.200 0.018 0.000 2.401 127 E HA -0.133 4.216 4.350 -0.002 0.000 0.199 127 E C 1.041 177.646 176.600 0.007 0.000 1.023 127 E CA 0.864 57.270 56.400 0.009 0.000 0.859 127 E CB 0.130 29.832 29.700 0.002 0.000 0.780 127 E HN 0.462 nan 8.360 nan 0.000 0.523 128 A N 0.255 123.086 122.820 0.020 0.000 2.197 128 A HA 0.041 4.359 4.320 -0.002 0.000 0.210 128 A C 0.587 178.197 177.584 0.043 0.000 1.180 128 A CA -0.122 51.929 52.037 0.023 0.000 0.846 128 A CB 0.324 19.349 19.000 0.040 0.000 0.884 128 A HN 0.154 nan 8.150 nan 0.000 0.487 129 D N -0.058 120.371 120.400 0.048 0.000 2.317 129 D HA 0.408 5.046 4.640 -0.002 0.000 0.252 129 D C 0.767 177.088 176.300 0.036 0.000 1.174 129 D CA -0.027 54.006 54.000 0.055 0.000 0.866 129 D CB 0.621 41.454 40.800 0.055 0.000 1.127 129 D HN 0.277 nan 8.370 nan 0.000 0.467 130 I N 1.858 122.449 120.570 0.036 0.000 3.445 130 I HA -0.026 4.143 4.170 -0.002 0.000 0.288 130 I C 1.439 177.570 176.117 0.024 0.000 1.198 130 I CA 0.068 61.382 61.300 0.023 0.000 1.417 130 I CB 0.196 38.204 38.000 0.014 0.000 1.205 130 I HN 0.370 nan 8.210 nan 0.000 0.448 131 D N 0.881 121.302 120.400 0.035 0.000 2.349 131 D HA 0.024 4.663 4.640 -0.002 0.000 0.215 131 D C 1.542 177.859 176.300 0.027 0.000 1.016 131 D CA 0.915 54.934 54.000 0.032 0.000 0.870 131 D CB 0.109 40.934 40.800 0.042 0.000 0.917 131 D HN 0.338 nan 8.370 nan 0.000 0.524 132 G N 1.898 110.716 108.800 0.029 0.000 2.136 132 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 132 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 132 G C 0.369 175.279 174.900 0.016 0.000 0.989 132 G CA 0.377 45.490 45.100 0.021 0.000 0.682 132 G HN 0.562 nan 8.290 nan 0.000 0.522 133 D N 0.182 120.593 120.400 0.019 0.000 2.325 133 D HA 0.326 4.965 4.640 -0.002 0.000 0.234 133 D C 1.779 178.074 176.300 -0.009 0.000 1.122 133 D CA 0.453 54.450 54.000 -0.005 0.000 0.850 133 D CB -0.501 40.286 40.800 -0.022 0.000 0.921 133 D HN 1.477 nan 8.370 nan 0.000 0.513 134 G N 0.840 109.649 108.800 0.014 0.000 2.353 134 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.258 134 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.258 134 G C 0.326 175.251 174.900 0.041 0.000 1.013 134 G CA 0.874 45.986 45.100 0.019 0.000 0.622 134 G HN 0.640 nan 8.290 nan 0.000 0.535 135 Q N -0.236 119.598 119.800 0.057 0.000 2.333 135 Q HA 0.755 5.094 4.340 -0.002 0.000 0.266 135 Q C -0.204 175.914 176.000 0.196 0.000 1.053 135 Q CA -0.620 55.257 55.803 0.124 0.000 0.890 135 Q CB 2.530 31.342 28.738 0.123 0.000 1.337 135 Q HN 0.968 nan 8.270 nan 0.000 0.474 136 V N -0.424 119.646 119.914 0.260 0.000 2.448 136 V HA 0.526 4.645 4.120 -0.002 0.000 0.295 136 V C -0.991 175.331 176.094 0.379 0.000 1.025 136 V CA -0.890 61.578 62.300 0.280 0.000 0.859 136 V CB 0.895 32.883 31.823 0.276 0.000 0.988 136 V HN 0.902 nan 8.190 nan 0.000 0.431 137 N N 3.054 121.920 118.700 0.277 0.000 2.478 137 N HA 0.285 5.024 4.740 -0.002 0.000 0.275 137 N C 0.673 176.114 175.510 -0.115 0.000 1.221 137 N CA -0.671 52.426 53.050 0.079 0.000 0.979 137 N CB 0.346 38.817 38.487 -0.025 0.000 1.202 137 N HN 0.679 nan 8.380 nan 0.000 0.564 138 Y N 0.151 120.016 120.300 -0.726 0.000 2.102 138 Y HA -0.288 4.261 4.550 -0.002 0.000 0.280 138 Y C 1.597 177.307 175.900 -0.315 0.000 1.178 138 Y CA 2.329 59.806 58.100 -1.037 0.000 1.146 138 Y CB -0.420 37.458 38.460 -0.970 0.000 0.968 138 Y HN 0.700 nan 8.280 nan 0.000 0.504 139 E N 0.425 120.373 120.200 -0.418 0.000 2.021 139 E HA -0.229 4.120 4.350 -0.002 0.000 0.200 139 E C 2.149 178.625 176.600 -0.207 0.000 1.015 139 E CA 2.088 58.289 56.400 -0.332 0.000 0.824 139 E CB -0.424 29.190 29.700 -0.143 0.000 0.762 139 E HN 0.634 nan 8.360 nan 0.000 0.454 140 E N -0.344 119.812 120.200 -0.074 0.000 2.114 140 E HA -0.240 4.109 4.350 -0.002 0.000 0.199 140 E C 1.927 178.530 176.600 0.004 0.000 1.008 140 E CA 1.147 57.543 56.400 -0.008 0.000 0.810 140 E CB -0.300 29.439 29.700 0.066 0.000 0.739 140 E HN 0.181 nan 8.360 nan 0.000 0.456 141 F N 1.093 120.962 119.950 -0.135 0.000 2.069 141 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 141 F C 2.234 177.926 175.800 -0.180 0.000 1.113 141 F CA 1.218 59.160 58.000 -0.095 0.000 1.214 141 F CB -0.394 38.625 39.000 0.032 0.000 0.978 141 F HN -0.201 nan 8.300 nan 0.000 0.474 142 V N 0.513 120.313 119.914 -0.190 0.000 2.380 142 V HA -0.277 3.841 4.120 -0.002 0.000 0.251 142 V C 1.555 177.512 176.094 -0.229 0.000 1.063 142 V CA 1.312 63.434 62.300 -0.297 0.000 1.055 142 V CB -0.741 30.774 31.823 -0.513 0.000 0.657 142 V HN 0.321 nan 8.190 nan 0.000 0.455 147 A N 3.126 125.899 122.820 -0.079 0.000 2.573 147 A HA 0.429 4.748 4.320 -0.002 0.000 0.250 147 A C 0.480 178.030 177.584 -0.057 0.000 1.049 147 A CA 0.500 52.501 52.037 -0.061 0.000 0.767 147 A CB -0.234 18.728 19.000 -0.062 0.000 0.965 147 A HN 0.680 nan 8.150 nan 0.000 0.514 148 K N 0.000 120.375 120.400 -0.041 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 148 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 148 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543