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_E 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 0.000 176.029 176.000 0.048 0.000 1.003 3 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 3 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 4 L N 4.150 125.411 121.223 0.063 0.000 2.455 4 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 4 L C -0.187 176.711 176.870 0.047 0.000 1.174 4 L CA 1.160 56.051 54.840 0.085 0.000 0.869 4 L CB 0.759 42.891 42.059 0.122 0.000 1.130 4 L HN 0.951 nan 8.230 nan 0.000 0.474 5 T N 0.826 115.393 114.554 0.022 0.000 2.944 5 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 5 T C 0.952 175.632 174.700 -0.033 0.000 1.010 5 T CA -0.697 61.398 62.100 -0.009 0.000 1.025 5 T CB 1.366 70.220 68.868 -0.023 0.000 1.079 5 T HN 0.662 nan 8.240 nan 0.000 0.516 6 E N 0.024 120.206 120.200 -0.031 0.000 2.110 6 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 6 E C 1.849 178.407 176.600 -0.070 0.000 0.988 6 E CA 1.205 57.583 56.400 -0.038 0.000 0.804 6 E CB -0.018 29.666 29.700 -0.027 0.000 0.745 6 E HN 0.811 nan 8.360 nan 0.000 0.458 7 E N 1.306 121.458 120.200 -0.080 0.000 2.051 7 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 7 E C 1.915 178.395 176.600 -0.201 0.000 0.991 7 E CA 1.532 57.869 56.400 -0.105 0.000 0.799 7 E CB -0.045 29.606 29.700 -0.082 0.000 0.748 7 E HN 0.247 nan 8.360 nan 0.000 0.449 8 Q N 0.168 119.810 119.800 -0.263 0.000 2.014 8 Q HA -0.173 4.167 4.340 -0.000 0.000 0.207 8 Q C 2.483 177.904 176.000 -0.966 0.000 0.993 8 Q CA 1.822 57.264 55.803 -0.602 0.000 0.850 8 Q CB -0.431 28.075 28.738 -0.388 0.000 0.916 8 Q HN 0.422 nan 8.270 nan 0.000 0.417 9 I N 0.391 120.708 120.570 -0.421 0.000 2.286 9 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 9 I C 2.119 178.206 176.117 -0.051 0.000 1.115 9 I CA 1.052 62.284 61.300 -0.113 0.000 1.392 9 I CB -0.159 37.894 38.000 0.088 0.000 1.065 9 I HN 0.184 nan 8.210 nan 0.000 0.418 10 A N 0.507 123.269 122.820 -0.096 0.000 1.933 10 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 10 A C 2.112 179.697 177.584 0.001 0.000 1.175 10 A CA 1.841 53.861 52.037 -0.028 0.000 0.628 10 A CB -0.598 18.378 19.000 -0.040 0.000 0.814 10 A HN 0.592 nan 8.150 nan 0.000 0.444 11 E N -0.953 119.181 120.200 -0.110 0.000 2.072 11 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 11 E C 1.706 178.429 176.600 0.205 0.000 0.985 11 E CA 1.155 57.544 56.400 -0.017 0.000 0.801 11 E CB -0.317 29.311 29.700 -0.120 0.000 0.750 11 E HN 0.660 nan 8.360 nan 0.000 0.452 12 F N 1.722 121.834 119.950 0.269 0.000 2.134 12 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 12 F C 2.132 178.250 175.800 0.530 0.000 1.097 12 F CA 0.904 59.141 58.000 0.396 0.000 1.264 12 F CB -0.727 38.498 39.000 0.375 0.000 1.001 12 F HN -0.120 nan 8.300 nan 0.000 0.479 13 K N 0.030 120.800 120.400 0.617 0.000 2.026 13 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 13 K C 2.049 178.874 176.600 0.376 0.000 1.048 13 K CA 1.665 58.233 56.287 0.468 0.000 0.929 13 K CB -0.308 32.290 32.500 0.164 0.000 0.713 13 K HN 0.034 nan 8.250 nan 0.000 0.439 14 E N 1.163 121.530 120.200 0.278 0.000 2.085 14 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 14 E C 1.761 178.513 176.600 0.252 0.000 0.994 14 E CA 1.641 58.171 56.400 0.216 0.000 0.801 14 E CB -0.248 29.549 29.700 0.162 0.000 0.743 14 E HN 0.289 nan 8.360 nan 0.000 0.453 15 A N -0.025 123.010 122.820 0.358 0.000 1.877 15 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 15 A C 2.279 180.062 177.584 0.331 0.000 1.186 15 A CA 1.531 53.819 52.037 0.418 0.000 0.620 15 A CB -1.152 18.237 19.000 0.648 0.000 0.822 15 A HN 0.462 nan 8.150 nan 0.000 0.443 16 F N 0.824 120.782 119.950 0.013 0.000 2.126 16 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 16 F C 2.733 178.489 175.800 -0.074 0.000 1.096 16 F CA 1.904 59.636 58.000 -0.446 0.000 1.255 16 F CB -0.307 38.547 39.000 -0.243 0.000 0.997 16 F HN 0.237 nan 8.300 nan 0.000 0.479 17 S N -0.080 115.745 115.700 0.208 0.000 2.382 17 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 17 S C 1.973 176.567 174.600 -0.010 0.000 1.027 17 S CA 1.250 59.520 58.200 0.117 0.000 0.991 17 S CB -0.471 62.817 63.200 0.147 0.000 0.823 17 S HN 0.296 nan 8.310 nan 0.000 0.469 18 L N 0.377 121.585 121.223 -0.025 0.000 2.083 18 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 18 L C 1.923 178.628 176.870 -0.276 0.000 1.083 18 L CA 1.684 56.433 54.840 -0.151 0.000 0.752 18 L CB -0.893 41.040 42.059 -0.209 0.000 0.899 18 L HN 0.355 nan 8.230 nan 0.000 0.433 19 F N -0.934 118.894 119.950 -0.203 0.000 2.270 19 F HA -0.039 4.488 4.527 0.000 0.000 0.295 19 F C 1.223 176.850 175.800 -0.288 0.000 1.087 19 F CA 0.528 58.379 58.000 -0.249 0.000 1.365 19 F CB -0.212 38.578 39.000 -0.350 0.000 1.056 19 F HN -0.001 nan 8.300 nan 0.000 0.506 20 D N 0.468 120.738 120.400 -0.216 0.000 2.522 20 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 20 D C 0.924 177.185 176.300 -0.064 0.000 1.149 20 D CA 0.179 54.067 54.000 -0.186 0.000 0.981 20 D CB 0.075 40.704 40.800 -0.284 0.000 1.041 20 D HN 0.096 nan 8.370 nan 0.000 0.518 21 K N 1.055 121.426 120.400 -0.048 0.000 2.217 21 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 21 K C 0.792 177.388 176.600 -0.007 0.000 1.051 21 K CA 1.102 57.372 56.287 -0.028 0.000 0.952 21 K CB 0.173 32.653 32.500 -0.034 0.000 0.736 21 K HN 0.423 nan 8.250 nan 0.000 0.453 22 D N -0.270 120.130 120.400 -0.001 0.000 2.319 22 D HA 0.032 4.672 4.640 -0.000 0.000 0.230 22 D C 0.796 177.111 176.300 0.025 0.000 1.094 22 D CA 0.140 54.147 54.000 0.010 0.000 0.856 22 D CB -0.153 40.654 40.800 0.011 0.000 0.915 22 D HN 0.137 nan 8.370 nan 0.000 0.517 23 G N 1.885 110.705 108.800 0.034 0.000 2.450 23 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.302 23 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.302 23 G C 0.779 175.723 174.900 0.074 0.000 0.957 23 G CA 0.886 46.024 45.100 0.063 0.000 1.005 23 G HN 0.619 nan 8.290 nan 0.000 0.514 24 D N -1.269 119.177 120.400 0.077 0.000 2.271 24 D HA 0.221 4.861 4.640 -0.000 0.000 0.206 24 D C 1.771 178.138 176.300 0.112 0.000 0.967 24 D CA 1.087 55.133 54.000 0.076 0.000 0.867 24 D CB -0.342 40.493 40.800 0.058 0.000 0.960 24 D HN 1.416 nan 8.370 nan 0.000 0.509 25 G N 0.150 109.067 108.800 0.196 0.000 2.227 25 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.168 25 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.168 25 G C 0.322 175.462 174.900 0.401 0.000 1.006 25 G CA 0.258 45.521 45.100 0.272 0.000 0.684 25 G HN 0.812 nan 8.290 nan 0.000 0.489 26 T N -1.196 113.532 114.554 0.290 0.000 2.896 26 T HA 0.776 5.126 4.350 -0.000 0.000 0.297 26 T C -0.596 174.132 174.700 0.046 0.000 1.108 26 T CA -0.867 61.376 62.100 0.239 0.000 1.004 26 T CB 2.570 71.519 68.868 0.135 0.000 1.159 26 T HN 0.561 nan 8.240 nan 0.000 0.499 27 I N 2.880 123.439 120.570 -0.018 0.000 2.389 27 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 27 I C 0.830 176.929 176.117 -0.030 0.000 0.999 27 I CA -0.820 60.411 61.300 -0.115 0.000 1.129 27 I CB 2.064 39.913 38.000 -0.251 0.000 1.288 27 I HN 0.965 nan 8.210 nan 0.000 0.444 28 T N -0.117 114.429 114.554 -0.013 0.000 2.912 28 T HA 0.174 4.524 4.350 -0.000 0.000 0.280 28 T C 1.389 176.094 174.700 0.007 0.000 0.989 28 T CA -0.088 62.014 62.100 0.004 0.000 0.995 28 T CB 1.478 70.352 68.868 0.009 0.000 1.077 28 T HN 0.742 nan 8.240 nan 0.000 0.531 29 T N -0.918 113.641 114.554 0.009 0.000 2.803 29 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 29 T C 1.695 176.408 174.700 0.022 0.000 1.052 29 T CA 1.529 63.636 62.100 0.012 0.000 1.136 29 T CB -0.642 68.232 68.868 0.009 0.000 0.864 29 T HN 0.881 nan 8.240 nan 0.000 0.467 30 K N 1.537 121.949 120.400 0.020 0.000 2.031 30 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 30 K C 2.251 178.872 176.600 0.035 0.000 1.049 30 K CA 1.394 57.694 56.287 0.022 0.000 0.939 30 K CB -0.359 32.149 32.500 0.013 0.000 0.717 30 K HN 0.393 nan 8.250 nan 0.000 0.438 31 E N 1.123 121.346 120.200 0.038 0.000 2.118 31 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 31 E C 2.163 178.854 176.600 0.153 0.000 0.992 31 E CA 1.328 57.766 56.400 0.063 0.000 0.804 31 E CB -0.196 29.529 29.700 0.041 0.000 0.741 31 E HN 0.311 nan 8.360 nan 0.000 0.458 32 L N 0.192 121.505 121.223 0.150 0.000 2.027 32 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 32 L C 2.594 179.569 176.870 0.174 0.000 1.074 32 L CA 1.228 56.199 54.840 0.219 0.000 0.745 32 L CB -0.704 41.395 42.059 0.067 0.000 0.898 32 L HN 0.246 nan 8.230 nan 0.000 0.433 33 G N -0.815 108.039 108.800 0.090 0.000 2.446 33 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 33 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 33 G C 1.526 176.455 174.900 0.048 0.000 1.168 33 G CA 1.319 46.455 45.100 0.059 0.000 0.771 33 G HN 0.273 nan 8.290 nan 0.000 0.551 34 T N 0.977 115.553 114.554 0.036 0.000 2.580 34 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 34 T C 1.662 176.352 174.700 -0.016 0.000 1.063 34 T CA 1.004 63.107 62.100 0.005 0.000 1.170 34 T CB -0.450 68.413 68.868 -0.007 0.000 0.863 34 T HN 0.053 nan 8.240 nan 0.000 0.418 38 S N 0.285 115.966 115.700 -0.032 0.000 2.470 38 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 38 S C 1.250 175.817 174.600 -0.056 0.000 1.006 38 S CA 0.382 58.553 58.200 -0.048 0.000 0.934 38 S CB 0.206 63.366 63.200 -0.066 0.000 0.778 38 S HN 0.170 nan 8.310 nan 0.000 0.517 39 L N 2.033 123.226 121.223 -0.050 0.000 2.627 39 L HA 0.405 4.745 4.340 -0.000 0.000 0.233 39 L C 1.433 178.287 176.870 -0.027 0.000 1.144 39 L CA 0.634 55.445 54.840 -0.048 0.000 0.892 39 L CB -0.861 41.177 42.059 -0.035 0.000 1.039 39 L HN 0.601 nan 8.230 nan 0.000 0.442 40 G N -0.469 108.318 108.800 -0.021 0.000 2.414 40 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.256 40 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.256 40 G C -0.090 174.810 174.900 -0.001 0.000 1.128 40 G CA -0.439 44.654 45.100 -0.013 0.000 0.944 40 G HN 0.202 nan 8.290 nan 0.000 0.500 41 Q N -0.300 119.502 119.800 0.003 0.000 2.423 41 Q HA 0.489 4.829 4.340 -0.000 0.000 0.278 41 Q C -0.301 175.705 176.000 0.009 0.000 1.097 41 Q CA -0.878 54.932 55.803 0.012 0.000 0.809 41 Q CB 1.630 30.383 28.738 0.025 0.000 1.391 41 Q HN 0.302 nan 8.270 nan 0.000 0.428 42 N N 1.965 120.671 118.700 0.010 0.000 2.757 42 N HA 0.235 4.975 4.740 -0.000 0.000 0.296 42 N C -2.332 173.184 175.510 0.009 0.000 1.874 42 N CA -0.733 52.321 53.050 0.007 0.000 0.885 42 N CB 1.272 39.761 38.487 0.004 0.000 1.242 42 N HN 0.372 nan 8.380 nan 0.000 0.488 43 P HA 0.169 nan 4.420 nan 0.000 0.284 43 P C 0.196 177.502 177.300 0.010 0.000 1.253 43 P CA -0.077 63.031 63.100 0.013 0.000 0.800 43 P CB 1.069 32.781 31.700 0.020 0.000 0.961 44 T N -1.005 113.553 114.554 0.007 0.000 2.899 44 T HA 0.138 4.488 4.350 -0.000 0.000 0.284 44 T C 1.234 175.937 174.700 0.006 0.000 1.004 44 T CA -0.602 61.501 62.100 0.005 0.000 1.043 44 T CB 1.104 69.974 68.868 0.003 0.000 1.013 44 T HN 0.307 nan 8.240 nan 0.000 0.518 45 E N 1.037 121.240 120.200 0.005 0.000 2.097 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 45 E C 2.434 179.036 176.600 0.003 0.000 1.000 45 E CA 1.672 58.075 56.400 0.005 0.000 0.804 45 E CB -0.909 28.794 29.700 0.004 0.000 0.740 45 E HN 0.853 nan 8.360 nan 0.000 0.454 46 A N 1.538 124.359 122.820 0.002 0.000 1.873 46 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 46 A C 2.068 179.651 177.584 -0.001 0.000 1.193 46 A CA 1.950 53.987 52.037 -0.000 0.000 0.629 46 A CB -0.588 18.411 19.000 -0.001 0.000 0.826 46 A HN 0.279 nan 8.150 nan 0.000 0.447 47 E N -0.219 119.980 120.200 -0.001 0.000 2.077 47 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 47 E C 2.024 178.622 176.600 -0.003 0.000 0.989 47 E CA 1.087 57.486 56.400 -0.002 0.000 0.800 47 E CB -0.333 29.368 29.700 0.000 0.000 0.746 47 E HN 0.626 nan 8.360 nan 0.000 0.452 48 L N 0.721 121.945 121.223 0.001 0.000 1.989 48 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 48 L C 2.747 179.615 176.870 -0.004 0.000 1.071 48 L CA 1.235 56.076 54.840 0.002 0.000 0.749 48 L CB -0.353 41.712 42.059 0.009 0.000 0.890 48 L HN 0.133 nan 8.230 nan 0.000 0.431 49 Q N 0.129 119.928 119.800 -0.002 0.000 2.135 49 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 49 Q C 0.637 176.632 176.000 -0.008 0.000 0.981 49 Q CA 1.115 56.916 55.803 -0.004 0.000 0.856 49 Q CB -0.195 28.543 28.738 -0.001 0.000 0.902 49 Q HN 0.374 nan 8.270 nan 0.000 0.425 53 N N 1.746 120.438 118.700 -0.013 0.000 2.184 53 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 53 N C 1.390 176.890 175.510 -0.016 0.000 1.011 53 N CA 1.937 54.980 53.050 -0.011 0.000 0.867 53 N CB -0.170 38.312 38.487 -0.009 0.000 0.993 53 N HN 0.535 nan 8.380 nan 0.000 0.433 54 E N -0.630 119.556 120.200 -0.023 0.000 2.208 54 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 54 E C 1.254 177.834 176.600 -0.033 0.000 0.988 54 E CA 1.120 57.503 56.400 -0.029 0.000 0.828 54 E CB 0.248 29.926 29.700 -0.036 0.000 0.763 54 E HN 0.418 nan 8.360 nan 0.000 0.478 55 V N -2.026 117.868 119.914 -0.034 0.000 3.477 55 V HA 0.134 4.254 4.120 -0.000 0.000 0.297 55 V C 0.389 176.474 176.094 -0.016 0.000 1.433 55 V CA -0.252 62.026 62.300 -0.036 0.000 1.052 55 V CB 0.339 32.128 31.823 -0.057 0.000 0.895 55 V HN -0.086 nan 8.190 nan 0.000 0.438 56 D N 1.976 122.371 120.400 -0.008 0.000 2.545 56 D HA 0.442 5.082 4.640 -0.000 0.000 0.227 56 D C 1.434 177.736 176.300 0.004 0.000 1.150 56 D CA 0.708 54.711 54.000 0.005 0.000 1.046 56 D CB 0.977 41.780 40.800 0.006 0.000 1.098 56 D HN 0.388 nan 8.370 nan 0.000 0.502 57 A N 3.109 125.931 122.820 0.004 0.000 1.933 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 57 A C 1.678 179.266 177.584 0.007 0.000 1.175 57 A CA 1.600 53.638 52.037 0.002 0.000 0.628 57 A CB -0.290 18.710 19.000 0.001 0.000 0.814 57 A HN 0.591 nan 8.150 nan 0.000 0.444 58 D N -1.907 118.501 120.400 0.014 0.000 2.349 58 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 58 D C 1.143 177.451 176.300 0.014 0.000 1.029 58 D CA 0.694 54.704 54.000 0.015 0.000 0.879 58 D CB -0.735 40.078 40.800 0.022 0.000 0.906 58 D HN 0.601 nan 8.370 nan 0.000 0.528 59 G N 1.777 110.584 108.800 0.012 0.000 2.361 59 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.294 59 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.294 59 G C 0.782 175.690 174.900 0.013 0.000 1.004 59 G CA 0.691 45.798 45.100 0.010 0.000 0.870 59 G HN 0.622 nan 8.290 nan 0.000 0.510 60 N N -0.176 118.535 118.700 0.019 0.000 2.322 60 N HA 0.304 5.044 4.740 -0.000 0.000 0.194 60 N C 1.713 177.235 175.510 0.021 0.000 1.126 60 N CA 0.850 53.913 53.050 0.021 0.000 0.845 60 N CB -0.080 38.423 38.487 0.027 0.000 0.976 60 N HN 1.477 nan 8.380 nan 0.000 0.475 61 G N -0.249 108.562 108.800 0.019 0.000 2.284 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 61 G C 0.261 175.173 174.900 0.020 0.000 1.012 61 G CA 0.823 45.933 45.100 0.016 0.000 0.618 61 G HN 0.855 nan 8.290 nan 0.000 0.521 62 T N -1.273 113.299 114.554 0.030 0.000 2.927 62 T HA 0.781 5.131 4.350 -0.000 0.000 0.286 62 T C -0.228 174.505 174.700 0.055 0.000 1.040 62 T CA -0.951 61.171 62.100 0.037 0.000 1.010 62 T CB 2.299 71.194 68.868 0.046 0.000 1.177 62 T HN 0.407 nan 8.240 nan 0.000 0.546 63 I N 3.141 123.753 120.570 0.070 0.000 2.339 63 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 63 I C 0.136 176.397 176.117 0.240 0.000 0.994 63 I CA -0.620 60.752 61.300 0.120 0.000 1.191 63 I CB 1.026 39.087 38.000 0.100 0.000 1.343 63 I HN 0.880 nan 8.210 nan 0.000 0.458 64 D N 4.841 125.383 120.400 0.238 0.000 2.549 64 D HA 0.111 4.751 4.640 -0.000 0.000 0.270 64 D C 0.992 177.451 176.300 0.264 0.000 1.181 64 D CA -0.544 53.623 54.000 0.277 0.000 1.070 64 D CB 0.939 41.828 40.800 0.147 0.000 1.154 64 D HN 0.259 nan 8.370 nan 0.000 0.602 65 F N 1.001 120.840 119.950 -0.186 0.000 2.065 65 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 65 F C -0.794 175.012 175.800 0.010 0.000 1.112 65 F CA 2.093 59.903 58.000 -0.316 0.000 1.212 65 F CB -1.280 37.434 39.000 -0.476 0.000 0.975 65 F HN 0.302 nan 8.300 nan 0.000 0.476 66 P HA -0.196 nan 4.420 nan 0.000 0.217 66 P C 1.087 178.358 177.300 -0.048 0.000 1.150 66 P CA 1.947 65.045 63.100 -0.004 0.000 0.832 66 P CB -0.214 31.519 31.700 0.056 0.000 0.787 67 E N -1.032 119.177 120.200 0.015 0.000 2.110 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 67 E C 1.970 178.563 176.600 -0.011 0.000 0.988 67 E CA 0.721 57.127 56.400 0.009 0.000 0.804 67 E CB -0.640 29.091 29.700 0.052 0.000 0.745 67 E HN 0.180 nan 8.360 nan 0.000 0.458 68 F N 1.663 121.537 119.950 -0.127 0.000 2.134 68 F HA -0.179 4.348 4.527 0.000 0.000 0.299 68 F C 1.904 177.535 175.800 -0.282 0.000 1.097 68 F CA 1.295 59.196 58.000 -0.164 0.000 1.264 68 F CB -0.154 38.831 39.000 -0.025 0.000 1.001 68 F HN -0.087 nan 8.300 nan 0.000 0.479 69 L N -0.462 120.539 121.223 -0.370 0.000 2.046 69 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 69 L C 1.408 178.048 176.870 -0.383 0.000 1.077 69 L CA 1.030 55.577 54.840 -0.488 0.000 0.747 69 L CB -1.345 40.473 42.059 -0.402 0.000 0.896 69 L HN 0.074 nan 8.230 nan 0.000 0.432 74 R N 1.097 121.513 120.500 -0.140 0.000 2.064 74 R HA 0.178 4.518 4.340 -0.000 0.000 0.221 74 R C 0.446 176.694 176.300 -0.088 0.000 1.136 74 R CA 0.710 56.750 56.100 -0.100 0.000 0.980 74 R CB -0.228 30.015 30.300 -0.095 0.000 0.876 74 R HN 0.392 nan 8.270 nan 0.000 0.437 78 D N 0.791 121.183 120.400 -0.014 0.000 2.513 78 D HA 0.112 4.752 4.640 -0.000 0.000 0.222 78 D C -0.586 175.714 176.300 0.001 0.000 1.210 78 D CA 0.369 54.364 54.000 -0.007 0.000 0.825 78 D CB 1.231 42.024 40.800 -0.011 0.000 1.037 78 D HN 0.105 nan 8.370 nan 0.000 0.506 79 T N -0.582 113.975 114.554 0.005 0.000 2.916 79 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 79 T C -1.449 173.265 174.700 0.022 0.000 1.055 79 T CA -0.929 61.180 62.100 0.015 0.000 1.009 79 T CB 1.324 70.204 68.868 0.020 0.000 1.118 79 T HN 0.118 nan 8.240 nan 0.000 0.497 80 D N 2.001 122.418 120.400 0.029 0.000 2.253 80 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 80 D C 0.717 177.047 176.300 0.050 0.000 1.049 80 D CA -0.497 53.524 54.000 0.035 0.000 0.929 80 D CB 1.615 42.434 40.800 0.033 0.000 1.176 80 D HN 0.405 nan 8.370 nan 0.000 0.437 81 S N 0.656 116.387 115.700 0.052 0.000 2.355 81 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 81 S C 1.539 176.192 174.600 0.088 0.000 1.031 81 S CA 0.763 59.004 58.200 0.068 0.000 0.993 81 S CB -0.274 62.960 63.200 0.057 0.000 0.859 81 S HN 0.665 nan 8.310 nan 0.000 0.453 82 E N 1.460 121.707 120.200 0.078 0.000 2.095 82 E HA -0.274 4.076 4.350 -0.000 0.000 0.212 82 E C 1.924 178.601 176.600 0.129 0.000 1.044 82 E CA 1.797 58.257 56.400 0.100 0.000 0.857 82 E CB -0.317 29.430 29.700 0.077 0.000 0.764 82 E HN 0.357 nan 8.360 nan 0.000 0.462 83 E N 0.353 120.612 120.200 0.097 0.000 2.153 83 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 83 E C 2.027 178.695 176.600 0.113 0.000 0.988 83 E CA 1.380 57.835 56.400 0.091 0.000 0.811 83 E CB -0.052 29.685 29.700 0.061 0.000 0.746 83 E HN 0.407 nan 8.360 nan 0.000 0.466 84 E N -0.152 120.119 120.200 0.118 0.000 2.072 84 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 84 E C 2.170 178.892 176.600 0.203 0.000 0.985 84 E CA 0.938 57.420 56.400 0.136 0.000 0.801 84 E CB -0.155 29.618 29.700 0.121 0.000 0.750 84 E HN 0.316 nan 8.360 nan 0.000 0.452 85 I N 1.016 121.727 120.570 0.235 0.000 2.179 85 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 85 I C 2.805 179.210 176.117 0.480 0.000 1.088 85 I CA 1.114 62.633 61.300 0.364 0.000 1.357 85 I CB -0.291 37.885 38.000 0.293 0.000 1.051 85 I HN 0.044 nan 8.210 nan 0.000 0.409 86 R N 0.915 121.633 120.500 0.363 0.000 2.091 86 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 86 R C 2.269 178.689 176.300 0.201 0.000 1.136 86 R CA 1.978 58.234 56.100 0.260 0.000 0.959 86 R CB -0.128 30.218 30.300 0.076 0.000 0.856 86 R HN 0.221 nan 8.270 nan 0.000 0.437 87 E N 0.452 120.751 120.200 0.164 0.000 2.077 87 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 87 E C 1.642 178.315 176.600 0.122 0.000 0.989 87 E CA 1.731 58.195 56.400 0.107 0.000 0.800 87 E CB -0.255 29.496 29.700 0.086 0.000 0.746 87 E HN 0.415 nan 8.360 nan 0.000 0.452 88 A N 0.031 122.993 122.820 0.237 0.000 1.877 88 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 88 A C 2.242 179.974 177.584 0.247 0.000 1.186 88 A CA 1.505 53.727 52.037 0.307 0.000 0.620 88 A CB -1.111 18.228 19.000 0.564 0.000 0.822 88 A HN 0.460 nan 8.150 nan 0.000 0.443 89 F N 0.838 120.780 119.950 -0.012 0.000 2.126 89 F HA -0.204 4.323 4.527 0.000 0.000 0.299 89 F C 2.400 178.072 175.800 -0.214 0.000 1.096 89 F CA 1.988 59.700 58.000 -0.481 0.000 1.255 89 F CB -0.219 38.568 39.000 -0.355 0.000 0.997 89 F HN 0.143 nan 8.300 nan 0.000 0.479 90 R N -0.450 120.008 120.500 -0.069 0.000 2.120 90 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 90 R C 2.123 178.289 176.300 -0.222 0.000 1.123 90 R CA 1.477 57.492 56.100 -0.143 0.000 0.975 90 R CB -0.795 29.475 30.300 -0.050 0.000 0.866 90 R HN 0.251 nan 8.270 nan 0.000 0.446 91 V N 0.484 120.245 119.914 -0.255 0.000 2.343 91 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 91 V C 1.830 177.644 176.094 -0.467 0.000 1.051 91 V CA 1.803 63.873 62.300 -0.383 0.000 1.036 91 V CB -0.461 31.044 31.823 -0.528 0.000 0.654 91 V HN 0.154 nan 8.190 nan 0.000 0.451 92 F N -0.098 119.699 119.950 -0.255 0.000 2.270 92 F HA 0.081 4.608 4.527 -0.000 0.000 0.295 92 F C 1.437 177.024 175.800 -0.354 0.000 1.087 92 F CA 0.745 58.581 58.000 -0.273 0.000 1.365 92 F CB -0.281 38.544 39.000 -0.291 0.000 1.056 92 F HN 0.134 nan 8.300 nan 0.000 0.506 93 D N 1.193 121.352 120.400 -0.401 0.000 2.600 93 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 93 D C 1.574 177.758 176.300 -0.193 0.000 1.119 93 D CA 0.154 53.923 54.000 -0.387 0.000 1.051 93 D CB -0.023 40.373 40.800 -0.673 0.000 1.106 93 D HN -0.009 nan 8.370 nan 0.000 0.491 94 K N 1.644 121.974 120.400 -0.117 0.000 2.032 94 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 94 K C 0.701 177.272 176.600 -0.048 0.000 1.054 94 K CA 1.973 58.218 56.287 -0.070 0.000 0.941 94 K CB -0.023 32.460 32.500 -0.028 0.000 0.720 94 K HN 0.458 nan 8.250 nan 0.000 0.449 95 D N -1.518 118.864 120.400 -0.030 0.000 2.336 95 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 95 D C 0.985 177.282 176.300 -0.004 0.000 1.061 95 D CA 0.782 54.776 54.000 -0.010 0.000 0.875 95 D CB -0.211 40.592 40.800 0.006 0.000 0.904 95 D HN 0.444 nan 8.370 nan 0.000 0.525 96 G N 1.765 110.552 108.800 -0.022 0.000 2.187 96 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.261 96 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.261 96 G C 0.859 175.783 174.900 0.038 0.000 1.000 96 G CA 0.628 45.725 45.100 -0.005 0.000 0.718 96 G HN 0.617 nan 8.290 nan 0.000 0.519 97 N N 0.315 119.056 118.700 0.069 0.000 2.449 97 N HA 0.311 5.051 4.740 -0.000 0.000 0.191 97 N C 1.674 177.305 175.510 0.203 0.000 1.161 97 N CA 0.942 54.069 53.050 0.129 0.000 0.863 97 N CB -0.325 38.247 38.487 0.141 0.000 0.980 97 N HN 1.593 nan 8.380 nan 0.000 0.458 98 G N -1.137 107.761 108.800 0.163 0.000 2.176 98 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 98 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 98 G C -0.655 174.251 174.900 0.010 0.000 0.979 98 G CA 0.366 45.530 45.100 0.107 0.000 0.641 98 G HN 0.430 nan 8.290 nan 0.000 0.530 99 Y N -0.171 120.246 120.300 0.194 0.000 2.373 99 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 99 Y C 0.582 176.504 175.900 0.038 0.000 0.979 99 Y CA -1.209 56.990 58.100 0.165 0.000 1.080 99 Y CB 1.356 39.875 38.460 0.097 0.000 1.190 99 Y HN 0.096 nan 8.280 nan 0.000 0.446 100 I N 3.995 124.653 120.570 0.147 0.000 2.347 100 I HA 0.135 4.305 4.170 -0.000 0.000 0.294 100 I C 0.485 176.637 176.117 0.058 0.000 1.090 100 I CA -0.169 61.133 61.300 0.003 0.000 1.314 100 I CB 0.238 38.205 38.000 -0.056 0.000 1.423 100 I HN 0.652 nan 8.210 nan 0.000 0.503 101 S N 4.984 120.698 115.700 0.024 0.000 2.624 101 S HA 0.420 4.890 4.470 -0.000 0.000 0.263 101 S C 1.271 175.853 174.600 -0.030 0.000 1.287 101 S CA -0.174 58.027 58.200 0.002 0.000 0.990 101 S CB 1.726 64.910 63.200 -0.027 0.000 0.950 101 S HN 0.656 nan 8.310 nan 0.000 0.561 102 A N 1.464 124.262 122.820 -0.037 0.000 1.902 102 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 102 A C 2.413 179.935 177.584 -0.103 0.000 1.181 102 A CA 1.740 53.749 52.037 -0.046 0.000 0.623 102 A CB -1.730 17.251 19.000 -0.032 0.000 0.818 102 A HN 1.353 nan 8.150 nan 0.000 0.443 103 A N -0.106 122.614 122.820 -0.167 0.000 1.902 103 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 103 A C 1.917 179.161 177.584 -0.567 0.000 1.181 103 A CA 1.713 53.518 52.037 -0.387 0.000 0.623 103 A CB -0.582 18.205 19.000 -0.355 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.443 104 E N -0.803 119.223 120.200 -0.289 0.000 2.038 104 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 104 E C 1.966 178.541 176.600 -0.042 0.000 1.000 104 E CA 1.309 57.615 56.400 -0.156 0.000 0.803 104 E CB -0.307 29.352 29.700 -0.067 0.000 0.750 104 E HN 0.472 nan 8.360 nan 0.000 0.448 105 L N 1.312 122.527 121.223 -0.013 0.000 2.046 105 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 105 L C 2.301 179.216 176.870 0.074 0.000 1.077 105 L CA 1.689 56.571 54.840 0.070 0.000 0.747 105 L CB -0.313 41.756 42.059 0.017 0.000 0.896 105 L HN -0.077 nan 8.230 nan 0.000 0.432 106 R N -1.469 119.038 120.500 0.012 0.000 2.083 106 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 106 R C 2.336 178.743 176.300 0.178 0.000 1.137 106 R CA 2.065 58.206 56.100 0.068 0.000 0.951 106 R CB -0.392 29.930 30.300 0.035 0.000 0.851 106 R HN 0.610 nan 8.270 nan 0.000 0.434 107 H N -1.078 118.012 119.070 0.033 0.000 2.389 107 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 107 H C 0.884 176.226 175.328 0.024 0.000 1.081 107 H CA 0.463 56.524 56.048 0.021 0.000 1.345 107 H CB 0.106 29.873 29.762 0.009 0.000 1.393 107 H HN -0.009 nan 8.280 nan 0.000 0.520 111 N N 1.182 119.898 118.700 0.026 0.000 2.376 111 N HA 0.179 4.919 4.740 -0.000 0.000 0.177 111 N C 1.389 176.887 175.510 -0.020 0.000 1.024 111 N CA 0.664 53.711 53.050 -0.005 0.000 0.893 111 N CB 0.106 38.588 38.487 -0.009 0.000 0.980 111 N HN 0.417 nan 8.380 nan 0.000 0.439 112 L N -0.482 120.738 121.223 -0.004 0.000 2.591 112 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 112 L C 1.602 178.467 176.870 -0.009 0.000 1.133 112 L CA 0.435 55.264 54.840 -0.018 0.000 0.880 112 L CB -0.041 42.024 42.059 0.009 0.000 1.033 112 L HN 0.240 nan 8.230 nan 0.000 0.450 113 G N 0.638 109.439 108.800 0.002 0.000 4.731 113 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.266 113 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.266 113 G C 0.123 175.035 174.900 0.020 0.000 1.635 113 G CA -0.072 45.030 45.100 0.005 0.000 1.229 113 G HN 0.463 nan 8.290 nan 0.000 0.663 114 E N 3.275 123.492 120.200 0.029 0.000 3.484 114 E HA -0.048 4.302 4.350 -0.000 0.000 0.226 114 E C 0.187 176.809 176.600 0.037 0.000 0.976 114 E CA 0.936 57.358 56.400 0.037 0.000 0.922 114 E CB -0.284 29.446 29.700 0.050 0.000 0.897 114 E HN 0.720 nan 8.360 nan 0.000 0.572 115 K N 4.912 125.329 120.400 0.029 0.000 2.382 115 K HA 0.174 4.494 4.320 -0.000 0.000 0.286 115 K C -0.391 176.226 176.600 0.028 0.000 1.062 115 K CA -0.005 56.298 56.287 0.027 0.000 1.000 115 K CB 0.460 32.972 32.500 0.020 0.000 0.954 115 K HN 0.455 nan 8.250 nan 0.000 0.470 116 L N 2.555 123.798 121.223 0.033 0.000 2.381 116 L HA 0.301 4.641 4.340 -0.000 0.000 0.268 116 L C 0.620 177.507 176.870 0.030 0.000 0.997 116 L CA -1.078 53.780 54.840 0.031 0.000 0.818 116 L CB 2.188 44.268 42.059 0.035 0.000 1.310 116 L HN 0.755 nan 8.230 nan 0.000 0.416 117 T N -3.030 111.538 114.554 0.023 0.000 2.802 117 T HA 0.049 4.399 4.350 -0.000 0.000 0.305 117 T C 0.631 175.346 174.700 0.025 0.000 1.053 117 T CA -0.452 61.662 62.100 0.022 0.000 1.058 117 T CB 0.936 69.814 68.868 0.017 0.000 0.988 117 T HN 0.540 nan 8.240 nan 0.000 0.539 118 D N -0.148 120.268 120.400 0.026 0.000 2.149 118 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 118 D C 1.915 178.226 176.300 0.018 0.000 0.990 118 D CA 1.478 55.494 54.000 0.026 0.000 0.839 118 D CB -0.162 40.654 40.800 0.027 0.000 0.948 118 D HN 0.867 nan 8.370 nan 0.000 0.460 119 E N 0.680 120.888 120.200 0.014 0.000 2.051 119 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 119 E C 1.664 178.270 176.600 0.009 0.000 0.991 119 E CA 0.932 57.338 56.400 0.010 0.000 0.799 119 E CB 0.079 29.784 29.700 0.008 0.000 0.748 119 E HN 0.343 nan 8.360 nan 0.000 0.449 120 E N 0.119 120.326 120.200 0.011 0.000 2.058 120 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 120 E C 2.266 178.872 176.600 0.009 0.000 0.997 120 E CA 1.593 57.999 56.400 0.010 0.000 0.801 120 E CB -0.032 29.676 29.700 0.013 0.000 0.746 120 E HN 0.164 nan 8.360 nan 0.000 0.450 121 V N 2.126 122.048 119.914 0.014 0.000 2.295 121 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 121 V C 1.771 177.867 176.094 0.003 0.000 1.049 121 V CA 1.996 64.303 62.300 0.012 0.000 1.024 121 V CB -0.468 31.369 31.823 0.023 0.000 0.648 121 V HN 0.205 nan 8.190 nan 0.000 0.447 122 D N -0.494 119.908 120.400 0.004 0.000 2.178 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 122 D C 1.354 177.654 176.300 0.000 0.000 0.980 122 D CA 0.826 54.827 54.000 0.001 0.000 0.842 122 D CB -0.085 40.717 40.800 0.003 0.000 0.948 122 D HN 0.521 nan 8.370 nan 0.000 0.472 126 R N 1.882 122.386 120.500 0.005 0.000 2.096 126 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 126 R C 1.737 178.039 176.300 0.003 0.000 1.139 126 R CA 2.430 58.534 56.100 0.006 0.000 0.952 126 R CB 0.042 30.344 30.300 0.002 0.000 0.854 126 R HN 0.406 nan 8.270 nan 0.000 0.436 127 E N -0.937 119.261 120.200 -0.004 0.000 2.204 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 127 E C 1.473 178.066 176.600 -0.011 0.000 0.989 127 E CA 0.987 57.382 56.400 -0.010 0.000 0.824 127 E CB 0.116 29.806 29.700 -0.017 0.000 0.756 127 E HN 0.459 nan 8.360 nan 0.000 0.477 128 A N 0.907 123.724 122.820 -0.005 0.000 2.220 128 A HA -0.020 4.300 4.320 -0.000 0.000 0.211 128 A C 0.718 178.316 177.584 0.024 0.000 1.176 128 A CA -0.126 51.910 52.037 -0.001 0.000 0.834 128 A CB 0.334 19.333 19.000 -0.001 0.000 0.868 128 A HN 0.031 nan 8.150 nan 0.000 0.488 129 D N 1.076 121.494 120.400 0.030 0.000 2.416 129 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 129 D C 1.064 177.384 176.300 0.033 0.000 1.250 129 D CA -0.248 53.780 54.000 0.045 0.000 0.967 129 D CB -0.051 40.776 40.800 0.045 0.000 1.059 129 D HN 0.152 nan 8.370 nan 0.000 0.512 130 I N 2.648 123.238 120.570 0.033 0.000 2.133 130 I HA -0.195 3.975 4.170 -0.000 0.000 0.238 130 I C 1.697 177.830 176.117 0.027 0.000 1.074 130 I CA 1.090 62.403 61.300 0.022 0.000 1.342 130 I CB -1.128 36.881 38.000 0.014 0.000 1.053 130 I HN 0.470 nan 8.210 nan 0.000 0.404 131 D N 0.749 121.173 120.400 0.040 0.000 2.363 131 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 131 D C 1.398 177.720 176.300 0.037 0.000 1.020 131 D CA 0.698 54.722 54.000 0.040 0.000 0.892 131 D CB -0.613 40.221 40.800 0.055 0.000 0.900 131 D HN 0.424 nan 8.370 nan 0.000 0.531 132 G N 1.782 110.604 108.800 0.036 0.000 2.314 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 132 G C 0.327 175.243 174.900 0.027 0.000 1.059 132 G CA 0.460 45.577 45.100 0.028 0.000 0.982 132 G HN 0.583 nan 8.290 nan 0.000 0.505 133 D N -0.995 119.428 120.400 0.038 0.000 2.395 133 D HA 0.347 4.987 4.640 -0.000 0.000 0.213 133 D C 1.668 177.977 176.300 0.016 0.000 1.110 133 D CA 0.336 54.349 54.000 0.023 0.000 0.835 133 D CB -0.347 40.469 40.800 0.027 0.000 0.965 133 D HN 1.512 nan 8.370 nan 0.000 0.505 134 G N 0.264 109.080 108.800 0.027 0.000 2.143 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 134 G C -0.004 174.917 174.900 0.036 0.000 0.981 134 G CA 0.346 45.458 45.100 0.021 0.000 0.665 134 G HN 0.508 nan 8.290 nan 0.000 0.528 135 Q N -1.460 118.384 119.800 0.073 0.000 2.495 135 Q HA 0.666 5.006 4.340 -0.000 0.000 0.287 135 Q C -1.021 175.083 176.000 0.173 0.000 1.078 135 Q CA -1.060 54.817 55.803 0.123 0.000 0.793 135 Q CB 2.908 31.746 28.738 0.167 0.000 1.459 135 Q HN 0.227 nan 8.270 nan 0.000 0.422 136 V N 2.878 122.912 119.914 0.200 0.000 2.313 136 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 136 V C -0.334 175.950 176.094 0.317 0.000 1.017 136 V CA -0.808 61.629 62.300 0.228 0.000 0.823 136 V CB 0.621 32.575 31.823 0.219 0.000 1.010 136 V HN 0.744 nan 8.190 nan 0.000 0.443 137 N N 3.395 122.237 118.700 0.237 0.000 2.364 137 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 137 N C 0.924 176.484 175.510 0.083 0.000 1.263 137 N CA -0.536 52.562 53.050 0.079 0.000 0.959 137 N CB 0.469 38.849 38.487 -0.179 0.000 1.204 137 N HN 0.385 nan 8.380 nan 0.000 0.550 138 Y N -0.577 119.462 120.300 -0.435 0.000 2.165 138 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 138 Y C 2.268 178.005 175.900 -0.272 0.000 1.155 138 Y CA 2.221 59.842 58.100 -0.799 0.000 1.164 138 Y CB -0.310 37.612 38.460 -0.897 0.000 0.978 138 Y HN 0.809 nan 8.280 nan 0.000 0.513 139 E N 0.012 120.076 120.200 -0.226 0.000 2.085 139 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 139 E C 1.929 178.443 176.600 -0.145 0.000 0.994 139 E CA 1.761 58.031 56.400 -0.217 0.000 0.801 139 E CB -0.122 29.517 29.700 -0.102 0.000 0.743 139 E HN 0.685 nan 8.360 nan 0.000 0.453 140 E N -0.383 119.793 120.200 -0.040 0.000 2.106 140 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 140 E C 1.868 178.488 176.600 0.034 0.000 0.984 140 E CA 0.986 57.393 56.400 0.012 0.000 0.806 140 E CB -0.227 29.516 29.700 0.072 0.000 0.750 140 E HN 0.278 nan 8.360 nan 0.000 0.458 141 F N 1.125 121.032 119.950 -0.072 0.000 2.113 141 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 141 F C 2.133 177.849 175.800 -0.140 0.000 1.103 141 F CA 1.010 59.000 58.000 -0.016 0.000 1.248 141 F CB -0.182 38.949 39.000 0.218 0.000 0.999 141 F HN -0.209 nan 8.300 nan 0.000 0.475 142 V N 0.495 120.293 119.914 -0.193 0.000 2.287 142 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 142 V C 1.438 177.397 176.094 -0.226 0.000 1.053 142 V CA 1.445 63.558 62.300 -0.311 0.000 1.027 142 V CB -0.775 30.737 31.823 -0.518 0.000 0.646 142 V HN 0.330 nan 8.190 nan 0.000 0.447 147 A N 0.000 122.770 122.820 -0.083 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 147 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486