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 2vbx_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 5 L N 0.891 122.111 121.223 -0.005 0.000 5.333 5 L HA 0.270 4.606 4.340 -0.006 0.000 0.239 5 L C -0.371 176.495 176.870 -0.006 0.000 1.175 5 L CA 0.570 55.407 54.840 -0.006 0.000 1.099 5 L CB -0.112 41.941 42.059 -0.010 0.000 1.686 5 L HN 1.361 nan 8.230 nan 0.000 0.499 6 D N 1.974 122.371 120.400 -0.004 0.000 2.151 6 D HA -0.076 4.560 4.640 -0.006 0.000 0.235 6 D C 0.668 176.965 176.300 -0.005 0.000 1.365 6 D CA 0.986 54.985 54.000 -0.003 0.000 0.925 6 D CB 0.487 41.287 40.800 -0.001 0.000 1.316 6 D HN 0.649 nan 8.370 nan 0.000 0.531 7 D N -0.785 119.613 120.400 -0.004 0.000 2.395 7 D HA -0.019 4.617 4.640 -0.006 0.000 0.213 7 D C 1.373 177.672 176.300 -0.003 0.000 1.110 7 D CA -0.162 53.835 54.000 -0.005 0.000 0.835 7 D CB 0.075 40.872 40.800 -0.005 0.000 0.965 7 D HN 0.354 nan 8.370 nan 0.000 0.505 8 I N 1.232 121.801 120.570 -0.000 0.000 2.731 8 I HA -0.085 4.082 4.170 -0.006 0.000 0.260 8 I C 1.296 177.415 176.117 0.003 0.000 1.138 8 I CA 0.531 61.832 61.300 0.002 0.000 1.461 8 I CB -0.386 37.616 38.000 0.004 0.000 1.128 8 I HN -0.135 nan 8.210 nan 0.000 0.438 9 D N 1.101 121.502 120.400 0.002 0.000 2.221 9 D HA -0.160 4.477 4.640 -0.006 0.000 0.204 9 D C 2.293 178.591 176.300 -0.003 0.000 0.982 9 D CA 0.972 54.973 54.000 0.002 0.000 0.857 9 D CB -0.086 40.714 40.800 0.001 0.000 0.934 9 D HN 0.310 nan 8.370 nan 0.000 0.475 10 R N 0.269 120.764 120.500 -0.008 0.000 2.066 10 R HA -0.011 4.325 4.340 -0.006 0.000 0.232 10 R C 2.396 178.690 176.300 -0.010 0.000 1.131 10 R CA 0.776 56.866 56.100 -0.017 0.000 0.955 10 R CB -0.226 30.060 30.300 -0.024 0.000 0.851 10 R HN 0.253 nan 8.270 nan 0.000 0.432 11 I N 1.058 121.626 120.570 -0.003 0.000 2.361 11 I HA -0.248 3.918 4.170 -0.006 0.000 0.251 11 I C 2.272 178.395 176.117 0.010 0.000 1.133 11 I CA 1.400 62.702 61.300 0.003 0.000 1.413 11 I CB -0.955 37.048 38.000 0.005 0.000 1.073 11 I HN 0.182 nan 8.210 nan 0.000 0.424 12 L N 1.172 122.402 121.223 0.012 0.000 2.005 12 L HA -0.145 4.191 4.340 -0.006 0.000 0.207 12 L C 2.942 179.827 176.870 0.026 0.000 1.072 12 L CA 1.530 56.384 54.840 0.022 0.000 0.744 12 L CB -0.737 41.337 42.059 0.025 0.000 0.895 12 L HN 0.229 nan 8.230 nan 0.000 0.433 13 V N -2.352 117.570 119.914 0.013 0.000 2.407 13 V HA -0.215 3.901 4.120 -0.006 0.000 0.248 13 V C 2.549 178.645 176.094 0.004 0.000 1.055 13 V CA 1.248 63.551 62.300 0.005 0.000 1.049 13 V CB -0.813 31.003 31.823 -0.012 0.000 0.662 13 V HN 0.370 nan 8.190 nan 0.000 0.455 14 R N -0.033 120.466 120.500 -0.001 0.000 2.083 14 R HA -0.139 4.197 4.340 -0.006 0.000 0.237 14 R C 2.485 178.796 176.300 0.018 0.000 1.137 14 R CA 1.861 57.963 56.100 0.003 0.000 0.951 14 R CB -0.514 29.786 30.300 0.001 0.000 0.851 14 R HN 0.546 nan 8.270 nan 0.000 0.434 15 E N 0.851 121.065 120.200 0.023 0.000 2.077 15 E HA -0.118 4.228 4.350 -0.006 0.000 0.193 15 E C 2.099 178.728 176.600 0.047 0.000 0.989 15 E CA 0.922 57.340 56.400 0.031 0.000 0.800 15 E CB -0.113 29.605 29.700 0.028 0.000 0.746 15 E HN 0.330 nan 8.360 nan 0.000 0.452 16 L N -0.084 121.176 121.223 0.061 0.000 2.313 16 L HA -0.030 4.306 4.340 -0.006 0.000 0.214 16 L C 2.275 179.195 176.870 0.083 0.000 1.119 16 L CA 0.669 55.569 54.840 0.101 0.000 0.809 16 L CB -0.262 41.883 42.059 0.142 0.000 0.933 16 L HN 0.044 nan 8.230 nan 0.000 0.449 17 A N -0.136 122.711 122.820 0.045 0.000 1.930 17 A HA -0.014 4.302 4.320 -0.006 0.000 0.215 17 A C 2.434 180.045 177.584 0.044 0.000 1.176 17 A CA 1.286 53.343 52.037 0.034 0.000 0.632 17 A CB -0.381 18.631 19.000 0.019 0.000 0.819 17 A HN 0.348 nan 8.150 nan 0.000 0.445 18 A N -1.442 121.403 122.820 0.042 0.000 2.014 18 A HA 0.091 4.408 4.320 -0.006 0.000 0.218 18 A C 0.685 178.297 177.584 0.046 0.000 1.163 18 A CA 1.412 53.473 52.037 0.040 0.000 0.652 18 A CB 0.003 19.022 19.000 0.032 0.000 0.808 18 A HN 0.330 nan 8.150 nan 0.000 0.449 19 D N -1.848 118.585 120.400 0.055 0.000 2.330 19 D HA 0.411 5.047 4.640 -0.006 0.000 0.249 19 D C 0.946 177.297 176.300 0.085 0.000 1.306 19 D CA 0.329 54.364 54.000 0.058 0.000 0.956 19 D CB 0.764 41.588 40.800 0.041 0.000 1.261 19 D HN 0.017 nan 8.370 nan 0.000 0.544 20 G N 2.005 110.872 108.800 0.112 0.000 2.484 20 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.218 20 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.218 20 G C 1.413 176.371 174.900 0.096 0.000 1.130 20 G CA 0.329 45.547 45.100 0.196 0.000 0.784 20 G HN 0.352 nan 8.290 nan 0.000 0.543 21 R N 0.216 120.738 120.500 0.038 0.000 2.140 21 R HA 0.371 4.707 4.340 -0.006 0.000 0.213 21 R C 1.460 177.749 176.300 -0.019 0.000 1.059 21 R CA 0.341 56.431 56.100 -0.018 0.000 1.000 21 R CB -0.266 30.028 30.300 -0.011 0.000 0.910 21 R HN 0.266 nan 8.270 nan 0.000 0.455 22 A N 2.016 124.841 122.820 0.008 0.000 2.075 22 A HA -0.179 4.138 4.320 -0.006 0.000 0.325 22 A C -0.049 177.529 177.584 -0.010 0.000 0.866 22 A CA 1.007 53.050 52.037 0.010 0.000 1.441 22 A CB -0.464 nan 19.000 nan 0.000 0.648 22 A HN 0.367 nan 8.150 nan 0.000 0.243 23 T N 4.141 118.689 114.554 -0.010 0.000 2.767 23 T HA 0.430 4.776 4.350 -0.006 0.000 0.288 23 T C 1.342 176.032 174.700 -0.016 0.000 0.963 23 T CA -0.643 61.446 62.100 -0.020 0.000 1.019 23 T CB 1.272 70.132 68.868 -0.014 0.000 0.923 23 T HN 0.585 nan 8.240 nan 0.000 0.468 24 L N 3.203 124.411 121.223 -0.026 0.000 2.064 24 L HA -0.210 4.126 4.340 -0.006 0.000 0.216 24 L C 2.727 179.592 176.870 -0.009 0.000 1.077 24 L CA 2.416 57.245 54.840 -0.019 0.000 0.766 24 L CB -1.428 40.616 42.059 -0.025 0.000 0.890 24 L HN 0.949 nan 8.230 nan 0.000 0.435 25 S N -0.822 114.872 115.700 -0.009 0.000 2.335 25 S HA -0.195 4.271 4.470 -0.006 0.000 0.216 25 S C 2.101 176.700 174.600 -0.001 0.000 1.032 25 S CA 1.618 59.815 58.200 -0.005 0.000 1.000 25 S CB -0.966 62.231 63.200 -0.006 0.000 0.928 25 S HN 0.481 nan 8.310 nan 0.000 0.434 26 E N 1.845 122.044 120.200 -0.002 0.000 2.169 26 E HA -0.125 4.221 4.350 -0.006 0.000 0.202 26 E C 2.028 178.631 176.600 0.005 0.000 1.016 26 E CA 1.648 58.049 56.400 0.002 0.000 0.817 26 E CB -1.299 28.402 29.700 0.002 0.000 0.736 26 E HN 0.656 nan 8.360 nan 0.000 0.462 27 L N -0.392 120.834 121.223 0.006 0.000 1.944 27 L HA -0.182 4.154 4.340 -0.006 0.000 0.218 27 L C 3.155 180.030 176.870 0.009 0.000 1.075 27 L CA 1.576 56.422 54.840 0.011 0.000 0.767 27 L CB -0.674 41.394 42.059 0.014 0.000 0.890 27 L HN 0.483 nan 8.230 nan 0.000 0.434 28 A N -0.377 122.447 122.820 0.007 0.000 2.093 28 A HA -0.274 4.042 4.320 -0.006 0.000 0.222 28 A C 2.317 179.904 177.584 0.005 0.000 1.162 28 A CA 2.406 54.447 52.037 0.006 0.000 0.655 28 A CB -1.012 17.991 19.000 0.004 0.000 0.805 28 A HN 0.673 nan 8.150 nan 0.000 0.461 29 T N -2.082 112.474 114.554 0.004 0.000 2.612 29 T HA -0.108 4.239 4.350 -0.006 0.000 0.259 29 T C 2.100 176.803 174.700 0.005 0.000 1.065 29 T CA 2.481 64.584 62.100 0.004 0.000 1.167 29 T CB -0.706 68.164 68.868 0.003 0.000 0.863 29 T HN 0.588 nan 8.240 nan 0.000 0.407 30 R N 1.095 121.599 120.500 0.006 0.000 2.237 30 R HA 0.511 4.847 4.340 -0.006 0.000 0.219 30 R C 2.613 178.917 176.300 0.007 0.000 1.080 30 R CA 1.549 57.653 56.100 0.007 0.000 0.995 30 R CB -1.578 28.727 30.300 0.008 0.000 0.875 30 R HN 0.846 nan 8.270 nan 0.000 0.462 31 A N -0.395 122.430 122.820 0.008 0.000 2.123 31 A HA 0.439 4.755 4.320 -0.006 0.000 0.214 31 A C 1.840 179.428 177.584 0.006 0.000 1.152 31 A CA 0.812 52.854 52.037 0.008 0.000 0.728 31 A CB -0.560 18.446 19.000 0.010 0.000 0.814 31 A HN 1.724 nan 8.150 nan 0.000 0.464 32 G N -0.601 108.202 108.800 0.005 0.000 2.387 32 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.270 32 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.270 32 G C -0.376 174.527 174.900 0.004 0.000 0.957 32 G CA 0.786 45.889 45.100 0.004 0.000 1.352 32 G HN 0.773 nan 8.290 nan 0.000 0.457 33 L N -0.775 120.451 121.223 0.004 0.000 3.104 33 L HA 0.613 4.949 4.340 -0.006 0.000 0.290 33 L C 0.416 177.288 176.870 0.003 0.000 0.993 33 L CA -0.511 54.331 54.840 0.004 0.000 1.016 33 L CB 1.365 43.427 42.059 0.005 0.000 1.599 33 L HN 0.770 nan 8.230 nan 0.000 0.365 34 S N -0.375 115.327 115.700 0.003 0.000 2.541 34 S HA 0.303 4.769 4.470 -0.006 0.000 0.283 34 S C 1.069 175.670 174.600 0.002 0.000 1.196 34 S CA -0.152 58.049 58.200 0.002 0.000 1.062 34 S CB 1.588 64.790 63.200 0.002 0.000 1.009 34 S HN 0.736 nan 8.310 nan 0.000 0.502 35 V N 1.416 121.331 119.914 0.001 0.000 2.613 35 V HA -0.173 3.943 4.120 -0.006 0.000 0.259 35 V C 2.013 178.107 176.094 0.001 0.000 1.099 35 V CA 2.295 64.595 62.300 0.000 0.000 1.115 35 V CB -1.770 30.051 31.823 -0.002 0.000 0.686 35 V HN 0.819 nan 8.190 nan 0.000 0.481 36 S N 0.571 116.272 115.700 0.001 0.000 2.335 36 S HA 0.012 4.478 4.470 -0.006 0.000 0.216 36 S C 2.315 176.917 174.600 0.004 0.000 1.032 36 S CA 1.624 59.825 58.200 0.002 0.000 1.000 36 S CB -0.719 62.482 63.200 0.002 0.000 0.928 36 S HN 0.994 nan 8.310 nan 0.000 0.434 37 A N 1.288 124.111 122.820 0.004 0.000 1.859 37 A HA -0.158 4.159 4.320 -0.006 0.000 0.218 37 A C 2.336 179.925 177.584 0.008 0.000 1.209 37 A CA 2.214 54.255 52.037 0.006 0.000 0.639 37 A CB -1.404 17.599 19.000 0.005 0.000 0.835 37 A HN 0.346 nan 8.150 nan 0.000 0.450 38 V N 0.195 120.114 119.914 0.008 0.000 2.250 38 V HA -0.348 3.768 4.120 -0.006 0.000 0.250 38 V C 2.761 178.864 176.094 0.014 0.000 1.060 38 V CA 2.481 64.788 62.300 0.011 0.000 1.030 38 V CB -0.769 31.060 31.823 0.010 0.000 0.643 38 V HN 0.761 nan 8.190 nan 0.000 0.445 39 Q N -0.332 119.473 119.800 0.009 0.000 2.364 39 Q HA -0.177 4.160 4.340 -0.006 0.000 0.209 39 Q C 2.151 178.160 176.000 0.014 0.000 0.977 39 Q CA 1.822 57.630 55.803 0.009 0.000 0.885 39 Q CB 0.026 28.765 28.738 0.002 0.000 0.941 39 Q HN 0.824 nan 8.270 nan 0.000 0.464 40 S N -1.369 114.339 115.700 0.014 0.000 2.506 40 S HA 0.112 4.578 4.470 -0.006 0.000 0.219 40 S C 1.557 176.168 174.600 0.018 0.000 1.031 40 S CA -0.595 57.615 58.200 0.016 0.000 0.911 40 S CB 0.138 63.344 63.200 0.011 0.000 0.812 40 S HN 0.223 nan 8.310 nan 0.000 0.497 41 R N 1.811 122.322 120.500 0.018 0.000 2.088 41 R HA 0.009 4.345 4.340 -0.006 0.000 0.232 41 R C 2.188 178.505 176.300 0.030 0.000 1.136 41 R CA 1.597 57.709 56.100 0.020 0.000 0.926 41 R CB -1.700 28.611 30.300 0.018 0.000 0.837 41 R HN 0.397 nan 8.270 nan 0.000 0.429 42 V N 1.525 121.462 119.914 0.038 0.000 2.764 42 V HA -0.286 3.830 4.120 -0.006 0.000 0.261 42 V C 2.845 178.981 176.094 0.069 0.000 1.108 42 V CA 2.511 64.849 62.300 0.062 0.000 1.129 42 V CB -1.044 30.820 31.823 0.068 0.000 0.701 42 V HN 0.538 nan 8.190 nan 0.000 0.495 43 R N -0.322 120.206 120.500 0.047 0.000 2.175 43 R HA 0.180 4.516 4.340 -0.006 0.000 0.202 43 R C 2.243 178.563 176.300 0.034 0.000 1.018 43 R CA 0.767 56.893 56.100 0.043 0.000 1.029 43 R CB -0.622 29.697 30.300 0.031 0.000 0.959 43 R HN 0.484 nan 8.270 nan 0.000 0.480 44 R N 0.254 120.770 120.500 0.026 0.000 2.115 44 R HA 0.151 4.487 4.340 -0.006 0.000 0.226 44 R C 2.101 178.412 176.300 0.019 0.000 1.100 44 R CA 1.008 57.120 56.100 0.019 0.000 0.980 44 R CB -0.337 29.972 30.300 0.015 0.000 0.875 44 R HN 0.434 nan 8.270 nan 0.000 0.445 45 L N 0.673 121.910 121.223 0.023 0.000 2.083 45 L HA -0.187 4.150 4.340 -0.006 0.000 0.209 45 L C 1.944 178.824 176.870 0.017 0.000 1.083 45 L CA 1.584 56.435 54.840 0.019 0.000 0.752 45 L CB -0.269 41.805 42.059 0.025 0.000 0.899 45 L HN 0.305 nan 8.230 nan 0.000 0.433 46 E N -1.316 118.903 120.200 0.032 0.000 2.170 46 E HA -0.119 4.227 4.350 -0.006 0.000 0.191 46 E C 2.177 178.789 176.600 0.020 0.000 0.981 46 E CA 0.861 57.278 56.400 0.029 0.000 0.830 46 E CB 0.018 29.758 29.700 0.067 0.000 0.775 46 E HN 0.261 nan 8.360 nan 0.000 0.470 47 S N 0.852 116.565 115.700 0.021 0.000 2.336 47 S HA -0.109 4.357 4.470 -0.006 0.000 0.214 47 S C 1.474 176.080 174.600 0.010 0.000 1.032 47 S CA 1.172 59.382 58.200 0.016 0.000 1.001 47 S CB -0.387 62.823 63.200 0.016 0.000 0.953 47 S HN 0.326 nan 8.310 nan 0.000 0.430 48 R N 1.055 121.560 120.500 0.008 0.000 2.504 48 R HA 0.326 4.662 4.340 -0.006 0.000 0.291 48 R C 0.743 177.044 176.300 0.002 0.000 0.974 48 R CA 0.460 56.563 56.100 0.005 0.000 1.077 48 R CB -1.504 28.799 30.300 0.004 0.000 0.926 48 R HN 0.605 nan 8.270 nan 0.000 0.407 49 G N 1.927 110.727 108.800 -0.001 0.000 2.909 49 G HA2 0.316 4.272 3.960 -0.006 0.000 0.269 49 G HA3 0.316 4.272 3.960 -0.006 0.000 0.269 49 G C 0.753 175.644 174.900 -0.014 0.000 0.726 49 G CA 0.183 45.279 45.100 -0.007 0.000 2.082 49 G HN 0.611 nan 8.290 nan 0.000 0.588 50 V N 1.404 121.307 119.914 -0.018 0.000 2.672 50 V HA 0.046 4.162 4.120 -0.006 0.000 0.242 50 V C 1.300 177.365 176.094 -0.049 0.000 1.059 50 V CA 1.065 63.350 62.300 -0.025 0.000 1.081 50 V CB 0.410 32.223 31.823 -0.016 0.000 0.752 50 V HN 0.496 nan 8.190 nan 0.000 0.472 51 V N -0.448 119.426 119.914 -0.066 0.000 2.427 51 V HA 0.444 4.560 4.120 -0.006 0.000 0.286 51 V C 0.256 176.265 176.094 -0.141 0.000 1.034 51 V CA -0.119 62.095 62.300 -0.142 0.000 0.893 51 V CB 1.515 33.216 31.823 -0.203 0.000 0.982 51 V HN 0.453 nan 8.190 nan 0.000 0.452 52 Q N 4.203 123.905 119.800 -0.162 0.000 2.247 52 Q HA 0.541 4.877 4.340 -0.006 0.000 0.211 52 Q C 0.744 176.674 176.000 -0.117 0.000 0.861 52 Q CA 0.481 56.222 55.803 -0.103 0.000 0.949 52 Q CB 1.403 30.100 28.738 -0.069 0.000 1.115 52 Q HN 1.177 nan 8.270 nan 0.000 0.507 53 G N -0.046 108.604 108.800 -0.251 0.000 2.320 53 G HA2 0.278 4.234 3.960 -0.006 0.000 0.297 53 G HA3 0.278 4.234 3.960 -0.006 0.000 0.297 53 G C -2.235 172.408 174.900 -0.427 0.000 1.344 53 G CA -0.886 44.105 45.100 -0.182 0.000 0.851 53 G HN 0.039 nan 8.290 nan 0.000 0.567 54 Y N -0.130 120.177 120.300 0.012 0.000 2.406 54 Y HA 0.760 5.306 4.550 -0.006 0.000 0.340 54 Y C 0.599 176.507 175.900 0.014 0.000 0.975 54 Y CA 0.213 58.321 58.100 0.013 0.000 1.056 54 Y CB 2.403 40.869 38.460 0.011 0.000 1.210 54 Y HN 1.182 nan 8.280 nan 0.000 0.448 55 S N 1.384 117.170 115.700 0.143 0.000 2.540 55 S HA 0.871 5.337 4.470 -0.006 0.000 0.275 55 S C -0.823 173.826 174.600 0.082 0.000 1.123 55 S CA -0.740 57.514 58.200 0.091 0.000 0.907 55 S CB 1.062 64.292 63.200 0.051 0.000 1.081 55 S HN 0.841 nan 8.310 nan 0.000 0.476 56 A N 1.536 124.394 122.820 0.064 0.000 2.316 56 A HA 0.713 5.029 4.320 -0.006 0.000 0.284 56 A C 0.137 177.747 177.584 0.044 0.000 1.115 56 A CA -0.509 51.558 52.037 0.051 0.000 0.812 56 A CB 0.221 19.244 19.000 0.039 0.000 1.064 56 A HN 0.738 nan 8.150 nan 0.000 0.489 57 R N 1.856 122.381 120.500 0.042 0.000 2.248 57 R HA 0.239 4.575 4.340 -0.006 0.000 0.337 57 R C -0.642 175.676 176.300 0.031 0.000 1.106 57 R CA -0.273 55.851 56.100 0.039 0.000 0.959 57 R CB 0.096 30.422 30.300 0.043 0.000 1.075 57 R HN 0.531 nan 8.270 nan 0.000 0.480 58 I N 2.728 123.316 120.570 0.029 0.000 2.416 58 I HA -0.010 4.156 4.170 -0.006 0.000 0.288 58 I C 0.597 176.728 176.117 0.022 0.000 1.051 58 I CA -0.784 60.528 61.300 0.021 0.000 1.375 58 I CB 0.333 38.343 38.000 0.018 0.000 1.407 58 I HN 0.476 nan 8.210 nan 0.000 0.516 59 N N 9.541 128.248 118.700 0.012 0.000 2.440 59 N HA 0.070 4.806 4.740 -0.006 0.000 0.265 59 N C -1.863 173.654 175.510 0.010 0.000 1.239 59 N CA -0.943 52.112 53.050 0.009 0.000 0.909 59 N CB 0.872 39.358 38.487 -0.002 0.000 1.066 59 N HN 0.282 nan 8.380 nan 0.000 0.474 60 P HA -0.003 nan 4.420 nan 0.000 0.224 60 P C 0.591 177.918 177.300 0.045 0.000 1.157 60 P CA 0.865 64.016 63.100 0.085 0.000 0.799 60 P CB 0.376 32.173 31.700 0.163 0.000 0.809 61 E N 0.463 120.674 120.200 0.019 0.000 2.017 61 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 61 E C 2.095 178.678 176.600 -0.028 0.000 0.997 61 E CA 1.279 57.680 56.400 0.001 0.000 0.804 61 E CB -0.714 28.979 29.700 -0.012 0.000 0.757 61 E HN 0.093 nan 8.360 nan 0.000 0.448 62 A N 0.718 123.518 122.820 -0.033 0.000 2.204 62 A HA -0.158 4.158 4.320 -0.006 0.000 0.220 62 A C 1.953 179.494 177.584 -0.072 0.000 1.165 62 A CA 1.201 53.212 52.037 -0.043 0.000 0.671 62 A CB -0.120 18.861 19.000 -0.031 0.000 0.792 62 A HN 0.148 nan 8.150 nan 0.000 0.473 63 V N -1.919 117.922 119.914 -0.121 0.000 3.253 63 V HA 0.434 4.550 4.120 -0.006 0.000 0.320 63 V C 1.357 177.281 176.094 -0.283 0.000 1.442 63 V CA 0.556 62.741 62.300 -0.190 0.000 1.097 63 V CB -0.301 31.384 31.823 -0.230 0.000 1.008 63 V HN 1.098 nan 8.190 nan 0.000 0.463 64 G N 0.762 109.448 108.800 -0.190 0.000 2.131 64 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.223 64 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.223 64 G C -0.079 174.791 174.900 -0.049 0.000 0.990 64 G CA -0.192 44.829 45.100 -0.132 0.000 0.671 64 G HN 0.538 nan 8.290 nan 0.000 0.521 65 H N 0.078 119.133 119.070 -0.025 0.000 2.746 65 H HA 0.518 5.071 4.556 -0.005 0.000 0.269 65 H C 1.412 176.719 175.328 -0.035 0.000 1.248 65 H CA -0.679 55.350 56.048 -0.031 0.000 1.258 65 H CB 0.632 30.373 29.762 -0.036 0.000 1.441 65 H HN 0.241 nan 8.280 nan 0.000 0.508 66 L N 1.995 123.273 121.223 0.092 0.000 2.513 66 L HA 0.207 4.543 4.340 -0.006 0.000 0.222 66 L C 0.347 177.221 176.870 0.006 0.000 1.096 66 L CA 0.575 55.434 54.840 0.032 0.000 0.857 66 L CB 0.642 42.712 42.059 0.019 0.000 1.026 66 L HN 0.253 nan 8.230 nan 0.000 0.469 67 L N -0.470 120.752 121.223 -0.002 0.000 2.356 67 L HA 0.420 4.756 4.340 -0.006 0.000 0.277 67 L C -0.697 176.132 176.870 -0.068 0.000 0.996 67 L CA -0.167 54.655 54.840 -0.030 0.000 0.822 67 L CB 2.125 44.169 42.059 -0.026 0.000 1.256 67 L HN -0.081 nan 8.230 nan 0.000 0.413 68 S N 2.175 117.821 115.700 -0.090 0.000 2.501 68 S HA 0.868 5.334 4.470 -0.006 0.000 0.301 68 S C -0.515 173.993 174.600 -0.153 0.000 1.096 68 S CA -0.552 57.560 58.200 -0.148 0.000 1.063 68 S CB 2.041 65.137 63.200 -0.173 0.000 1.042 68 S HN 0.677 nan 8.310 nan 0.000 0.494 69 A N 2.002 124.715 122.820 -0.177 0.000 2.515 69 A HA 0.800 5.117 4.320 -0.006 0.000 0.298 69 A C -1.286 176.207 177.584 -0.151 0.000 1.059 69 A CA -0.692 51.278 52.037 -0.111 0.000 0.698 69 A CB 0.663 19.639 19.000 -0.041 0.000 1.289 69 A HN 0.657 nan 8.150 nan 0.000 0.404 70 F N 0.991 120.950 119.950 0.015 0.000 2.412 70 F HA 0.494 5.019 4.527 -0.004 0.000 0.348 70 F C 0.345 176.162 175.800 0.027 0.000 1.102 70 F CA -0.034 57.985 58.000 0.032 0.000 1.196 70 F CB 1.701 40.723 39.000 0.036 0.000 1.144 70 F HN 0.231 nan 8.300 nan 0.000 0.541 71 V N 3.239 123.276 119.914 0.204 0.000 2.443 71 V HA 0.620 4.736 4.120 -0.006 0.000 0.293 71 V C -0.324 175.848 176.094 0.130 0.000 1.021 71 V CA -0.894 61.479 62.300 0.123 0.000 0.848 71 V CB 1.439 33.301 31.823 0.066 0.000 0.998 71 V HN 0.867 nan 8.190 nan 0.000 0.424 72 A N 7.079 129.963 122.820 0.107 0.000 2.274 72 A HA 0.900 5.216 4.320 -0.006 0.000 0.309 72 A C -0.389 177.252 177.584 0.096 0.000 1.226 72 A CA -0.453 51.647 52.037 0.104 0.000 0.853 72 A CB 0.467 19.506 19.000 0.066 0.000 1.146 72 A HN 0.971 nan 8.150 nan 0.000 0.518 73 I N -0.719 119.930 120.570 0.131 0.000 2.646 73 I HA 0.852 5.018 4.170 -0.006 0.000 0.299 73 I C -0.683 175.526 176.117 0.153 0.000 1.036 73 I CA -0.491 60.885 61.300 0.128 0.000 1.074 73 I CB 2.624 40.699 38.000 0.125 0.000 1.258 73 I HN 0.352 nan 8.210 nan 0.000 0.430 74 T N 4.406 119.026 114.554 0.111 0.000 2.928 74 T HA 0.471 4.817 4.350 -0.006 0.000 0.296 74 T C -2.692 172.062 174.700 0.090 0.000 1.000 74 T CA -1.008 61.147 62.100 0.093 0.000 0.989 74 T CB 1.948 70.843 68.868 0.044 0.000 1.005 74 T HN 0.455 nan 8.240 nan 0.000 0.442 75 P HA 0.294 nan 4.420 nan 0.000 0.272 75 P C 0.497 177.826 177.300 0.050 0.000 1.223 75 P CA -0.385 62.763 63.100 0.080 0.000 0.784 75 P CB 0.797 32.557 31.700 0.099 0.000 0.923 76 L N 0.225 121.471 121.223 0.039 0.000 2.202 76 L HA 0.086 4.422 4.340 -0.006 0.000 0.205 76 L C 0.811 177.695 176.870 0.024 0.000 1.083 76 L CA 1.185 56.042 54.840 0.028 0.000 0.790 76 L CB -0.069 42.004 42.059 0.023 0.000 0.942 76 L HN 0.355 nan 8.230 nan 0.000 0.452 77 D N -0.020 120.396 120.400 0.026 0.000 2.472 77 D HA 0.176 4.812 4.640 -0.006 0.000 0.234 77 D C -1.806 174.508 176.300 0.024 0.000 1.088 77 D CA -2.004 52.009 54.000 0.022 0.000 0.882 77 D CB 1.434 42.245 40.800 0.020 0.000 1.037 77 D HN -0.053 nan 8.370 nan 0.000 0.520 78 P HA -0.028 nan 4.420 nan 0.000 0.242 78 P C 0.916 178.228 177.300 0.019 0.000 1.197 78 P CA 0.358 63.472 63.100 0.022 0.000 0.765 78 P CB 0.104 31.813 31.700 0.016 0.000 0.936 79 S N -2.665 113.046 115.700 0.017 0.000 2.593 79 S HA 0.065 4.531 4.470 -0.006 0.000 0.217 79 S C 0.893 175.503 174.600 0.017 0.000 0.966 79 S CA -0.210 57.999 58.200 0.015 0.000 0.914 79 S CB -0.411 62.796 63.200 0.012 0.000 0.776 79 S HN -0.011 nan 8.310 nan 0.000 0.523 80 Q N 2.091 121.904 119.800 0.021 0.000 2.241 80 Q HA 0.503 4.839 4.340 -0.006 0.000 0.262 80 Q C -2.768 173.247 176.000 0.026 0.000 1.014 80 Q CA -2.544 53.271 55.803 0.020 0.000 0.885 80 Q CB 0.235 28.985 28.738 0.020 0.000 1.311 80 Q HN 0.186 nan 8.270 nan 0.000 0.461 81 P HA -0.072 nan 4.420 nan 0.000 0.260 81 P C -0.367 176.956 177.300 0.038 0.000 1.185 81 P CA 0.067 63.184 63.100 0.029 0.000 0.763 81 P CB 0.320 32.033 31.700 0.022 0.000 0.776 82 D N 3.258 123.691 120.400 0.056 0.000 2.367 82 D HA -0.008 4.628 4.640 -0.006 0.000 0.255 82 D C 0.105 176.451 176.300 0.077 0.000 1.300 82 D CA 0.050 54.103 54.000 0.088 0.000 0.959 82 D CB -0.139 40.736 40.800 0.125 0.000 1.064 82 D HN 0.285 nan 8.370 nan 0.000 0.509 83 D N 2.007 122.426 120.400 0.033 0.000 2.599 83 D HA 0.147 4.783 4.640 -0.006 0.000 0.249 83 D C 1.378 177.629 176.300 -0.081 0.000 1.313 83 D CA -0.345 53.651 54.000 -0.007 0.000 0.815 83 D CB -0.051 40.748 40.800 -0.002 0.000 1.077 83 D HN 0.219 nan 8.370 nan 0.000 0.492 84 A N 1.790 124.517 122.820 -0.154 0.000 1.917 84 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 84 A C -0.177 177.221 177.584 -0.310 0.000 1.182 84 A CA 1.451 53.337 52.037 -0.253 0.000 0.633 84 A CB -1.457 17.343 19.000 -0.333 0.000 0.819 84 A HN 0.262 nan 8.150 nan 0.000 0.448 85 P HA -0.188 nan 4.420 nan 0.000 0.215 85 P C 1.731 178.938 177.300 -0.156 0.000 1.157 85 P CA 2.227 65.154 63.100 -0.289 0.000 0.874 85 P CB -0.208 31.352 31.700 -0.233 0.000 0.790 86 A N -0.302 122.456 122.820 -0.103 0.000 1.898 86 A HA -0.179 4.137 4.320 -0.006 0.000 0.216 86 A C 2.328 179.901 177.584 -0.019 0.000 1.181 86 A CA 1.477 53.486 52.037 -0.046 0.000 0.620 86 A CB -1.173 17.812 19.000 -0.025 0.000 0.819 86 A HN 0.019 nan 8.150 nan 0.000 0.442 87 R N -0.634 119.849 120.500 -0.029 0.000 2.139 87 R HA -0.070 4.267 4.340 -0.006 0.000 0.243 87 R C 1.573 177.861 176.300 -0.020 0.000 1.145 87 R CA 1.513 57.621 56.100 0.013 0.000 0.976 87 R CB -0.361 29.938 30.300 -0.002 0.000 0.866 87 R HN 0.533 nan 8.270 nan 0.000 0.449 88 L N -0.469 120.678 121.223 -0.127 0.000 2.554 88 L HA 0.067 4.403 4.340 -0.006 0.000 0.225 88 L C 2.134 178.848 176.870 -0.259 0.000 1.104 88 L CA 0.164 54.863 54.840 -0.235 0.000 0.866 88 L CB -0.172 41.769 42.059 -0.196 0.000 1.047 88 L HN 0.209 nan 8.230 nan 0.000 0.468 89 E N 1.239 121.357 120.200 -0.137 0.000 2.219 89 E HA -0.290 4.056 4.350 -0.006 0.000 0.198 89 E C 1.959 178.519 176.600 -0.067 0.000 0.998 89 E CA 1.917 58.263 56.400 -0.091 0.000 0.818 89 E CB 0.056 29.732 29.700 -0.040 0.000 0.741 89 E HN 0.774 nan 8.360 nan 0.000 0.477 90 H N -0.387 118.659 119.070 -0.041 0.000 2.512 90 H HA 0.041 4.593 4.556 -0.006 0.000 0.279 90 H C 0.933 176.243 175.328 -0.030 0.000 0.999 90 H CA 0.307 56.336 56.048 -0.031 0.000 1.283 90 H CB -0.451 29.296 29.762 -0.026 0.000 1.421 90 H HN 0.183 nan 8.280 nan 0.000 0.554 91 I N 1.756 121.951 120.570 -0.625 0.000 2.581 91 I HA -0.015 4.151 4.170 -0.006 0.000 0.285 91 I C 1.023 177.047 176.117 -0.155 0.000 1.129 91 I CA 0.276 61.374 61.300 -0.338 0.000 1.397 91 I CB 0.699 38.492 38.000 -0.346 0.000 1.399 91 I HN 0.358 nan 8.210 nan 0.000 0.537 92 E N 4.423 124.578 120.200 -0.075 0.000 2.170 92 E HA -0.112 4.234 4.350 -0.006 0.000 0.191 92 E C 1.330 177.895 176.600 -0.059 0.000 0.981 92 E CA 0.803 57.176 56.400 -0.045 0.000 0.830 92 E CB 0.188 29.885 29.700 -0.006 0.000 0.775 92 E HN 0.834 nan 8.360 nan 0.000 0.470 93 E N 0.542 120.697 120.200 -0.074 0.000 2.409 93 E HA -0.094 4.252 4.350 -0.006 0.000 0.198 93 E C 0.932 177.456 176.600 -0.127 0.000 1.024 93 E CA 0.271 56.604 56.400 -0.113 0.000 0.861 93 E CB -0.487 29.139 29.700 -0.123 0.000 0.788 93 E HN 0.144 nan 8.360 nan 0.000 0.521 94 V N 1.849 121.694 119.914 -0.116 0.000 2.381 94 V HA 0.022 4.138 4.120 -0.006 0.000 0.257 94 V C 1.152 177.181 176.094 -0.108 0.000 1.057 94 V CA 0.108 62.339 62.300 -0.114 0.000 1.013 94 V CB 0.542 32.294 31.823 -0.118 0.000 1.069 94 V HN 0.115 nan 8.190 nan 0.000 0.484 95 E N 4.305 124.442 120.200 -0.105 0.000 2.216 95 E HA 0.067 4.414 4.350 -0.006 0.000 0.192 95 E C 0.486 177.021 176.600 -0.107 0.000 0.988 95 E CA 0.648 56.993 56.400 -0.090 0.000 0.834 95 E CB 0.327 29.978 29.700 -0.083 0.000 0.772 95 E HN 0.778 nan 8.360 nan 0.000 0.479 96 S N -1.435 114.181 115.700 -0.141 0.000 2.537 96 S HA 0.407 4.873 4.470 -0.006 0.000 0.270 96 S C -1.858 172.544 174.600 -0.330 0.000 1.142 96 S CA -0.817 57.213 58.200 -0.284 0.000 0.870 96 S CB 1.933 64.978 63.200 -0.260 0.000 1.112 96 S HN 0.223 nan 8.310 nan 0.000 0.466 97 C N 3.846 122.841 119.300 -0.508 0.000 2.599 97 C HA 0.734 5.190 4.460 -0.006 0.000 0.354 97 C C -1.977 172.818 174.990 -0.325 0.000 1.092 97 C CA -0.470 58.374 59.018 -0.290 0.000 1.280 97 C CB -0.935 26.692 27.740 -0.189 0.000 1.829 97 C HN 0.875 nan 8.230 nan 0.000 0.454 98 Y N 3.843 124.228 120.300 0.141 0.000 2.429 98 Y HA 0.621 5.167 4.550 -0.007 0.000 0.342 98 Y C 0.804 176.841 175.900 0.229 0.000 1.004 98 Y CA -0.465 57.721 58.100 0.144 0.000 1.075 98 Y CB 1.916 40.432 38.460 0.095 0.000 1.214 98 Y HN 0.730 nan 8.280 nan 0.000 0.455 99 S N 1.157 117.062 115.700 0.341 0.000 2.646 99 S HA 0.854 5.320 4.470 -0.006 0.000 0.276 99 S C -0.829 173.786 174.600 0.026 0.000 1.222 99 S CA -0.585 57.666 58.200 0.085 0.000 1.014 99 S CB 1.826 65.004 63.200 -0.037 0.000 0.991 99 S HN 0.497 nan 8.310 nan 0.000 0.533 100 V N 0.034 119.894 119.914 -0.090 0.000 3.120 100 V HA 0.731 4.847 4.120 -0.006 0.000 0.303 100 V C -0.941 175.101 176.094 -0.087 0.000 1.238 100 V CA -0.590 61.674 62.300 -0.060 0.000 1.008 100 V CB 2.324 34.126 31.823 -0.034 0.000 1.064 100 V HN 1.313 nan 8.190 nan 0.000 0.434 101 A N 2.234 125.013 122.820 -0.069 0.000 2.273 101 A HA 0.949 5.265 4.320 -0.006 0.000 0.320 101 A C 0.273 177.820 177.584 -0.062 0.000 1.358 101 A CA 0.520 52.518 52.037 -0.065 0.000 0.910 101 A CB 0.542 19.511 19.000 -0.051 0.000 1.159 101 A HN 1.689 nan 8.150 nan 0.000 0.526 102 G N 0.782 109.546 108.800 -0.061 0.000 2.474 102 G HA2 0.315 4.271 3.960 -0.006 0.000 0.234 102 G HA3 0.315 4.271 3.960 -0.006 0.000 0.234 102 G C 0.048 174.920 174.900 -0.047 0.000 1.204 102 G CA -0.147 44.920 45.100 -0.054 0.000 0.939 102 G HN 0.403 nan 8.290 nan 0.000 0.491 103 E N 0.013 120.189 120.200 -0.039 0.000 2.318 103 E HA 0.162 4.508 4.350 -0.006 0.000 0.193 103 E C 0.276 176.859 176.600 -0.028 0.000 0.998 103 E CA 0.635 57.018 56.400 -0.029 0.000 0.859 103 E CB 0.649 30.337 29.700 -0.021 0.000 0.812 103 E HN 0.293 nan 8.360 nan 0.000 0.492 104 E N -0.696 119.484 120.200 -0.033 0.000 2.299 104 E HA 0.251 4.598 4.350 -0.006 0.000 0.260 104 E C 0.282 176.835 176.600 -0.079 0.000 0.944 104 E CA -0.302 56.082 56.400 -0.027 0.000 0.815 104 E CB 1.691 31.393 29.700 0.002 0.000 1.252 104 E HN -0.245 nan 8.360 nan 0.000 0.418 105 S N -0.082 115.553 115.700 -0.108 0.000 2.362 105 S HA 0.069 4.536 4.470 -0.006 0.000 0.221 105 S C -0.405 173.833 174.600 -0.603 0.000 1.032 105 S CA 0.941 58.925 58.200 -0.360 0.000 0.973 105 S CB -0.024 62.966 63.200 -0.350 0.000 0.849 105 S HN 0.378 nan 8.310 nan 0.000 0.465 106 Y N -0.681 119.644 120.300 0.042 0.000 2.545 106 Y HA 0.637 5.183 4.550 -0.006 0.000 0.348 106 Y C -0.523 175.429 175.900 0.087 0.000 1.002 106 Y CA -1.091 57.049 58.100 0.067 0.000 1.039 106 Y CB 1.320 39.810 38.460 0.050 0.000 1.271 106 Y HN -0.266 nan 8.280 nan 0.000 0.467 107 V N 3.834 123.937 119.914 0.315 0.000 2.540 107 V HA 0.476 4.592 4.120 -0.006 0.000 0.302 107 V C -0.636 175.656 176.094 0.331 0.000 1.035 107 V CA -0.850 61.619 62.300 0.281 0.000 0.873 107 V CB 1.720 33.681 31.823 0.231 0.000 0.992 107 V HN 0.539 nan 8.190 nan 0.000 0.428 108 L N 5.107 126.474 121.223 0.240 0.000 2.334 108 L HA 0.622 4.958 4.340 -0.006 0.000 0.276 108 L C -0.674 176.301 176.870 0.175 0.000 1.014 108 L CA -0.767 54.155 54.840 0.135 0.000 0.815 108 L CB 1.843 43.930 42.059 0.047 0.000 1.268 108 L HN 0.473 nan 8.230 nan 0.000 0.428 109 L N 3.391 124.677 121.223 0.104 0.000 2.309 109 L HA 0.758 5.094 4.340 -0.006 0.000 0.282 109 L C -0.887 175.925 176.870 -0.097 0.000 1.036 109 L CA -0.160 54.665 54.840 -0.026 0.000 0.806 109 L CB 1.838 43.867 42.059 -0.051 0.000 1.220 109 L HN 0.349 nan 8.230 nan 0.000 0.429 110 V N 5.296 125.120 119.914 -0.150 0.000 2.888 110 V HA 0.689 4.805 4.120 -0.006 0.000 0.309 110 V C -0.808 175.169 176.094 -0.194 0.000 1.114 110 V CA -0.657 61.558 62.300 -0.142 0.000 0.940 110 V CB 2.337 34.101 31.823 -0.098 0.000 1.021 110 V HN 0.878 nan 8.190 nan 0.000 0.426 111 R N 3.093 123.439 120.500 -0.256 0.000 2.854 111 R HA 0.942 5.278 4.340 -0.006 0.000 0.271 111 R C -1.655 174.408 176.300 -0.395 0.000 0.994 111 R CA -0.825 55.046 56.100 -0.381 0.000 0.945 111 R CB 2.537 32.482 30.300 -0.590 0.000 1.194 111 R HN 0.429 nan 8.270 nan 0.000 0.476 112 V N -0.283 119.466 119.914 -0.274 0.000 3.234 112 V HA 0.229 4.345 4.120 -0.006 0.000 0.280 112 V C 0.035 176.146 176.094 0.029 0.000 1.580 112 V CA -0.154 62.093 62.300 -0.089 0.000 1.032 112 V CB 2.150 33.924 31.823 -0.083 0.000 1.203 112 V HN 0.961 nan 8.190 nan 0.000 0.459 113 A N 2.342 125.198 122.820 0.060 0.000 1.930 113 A HA 0.458 4.775 4.320 -0.006 0.000 0.215 113 A C 0.793 178.399 177.584 0.035 0.000 1.176 113 A CA 1.468 53.549 52.037 0.073 0.000 0.632 113 A CB -0.140 18.892 19.000 0.053 0.000 0.819 113 A HN 1.793 nan 8.150 nan 0.000 0.445 114 S N -4.534 111.176 115.700 0.017 0.000 2.587 114 S HA 0.591 5.057 4.470 -0.006 0.000 0.269 114 S C 0.686 175.286 174.600 0.000 0.000 1.154 114 S CA 0.060 58.264 58.200 0.008 0.000 0.824 114 S CB 0.965 64.170 63.200 0.008 0.000 1.118 114 S HN 1.214 nan 8.310 nan 0.000 0.462 115 A N 1.306 124.125 122.820 -0.001 0.000 1.958 115 A HA -0.177 4.139 4.320 -0.006 0.000 0.221 115 A C 2.146 179.729 177.584 -0.001 0.000 1.178 115 A CA 2.003 54.039 52.037 -0.002 0.000 0.642 115 A CB -0.856 18.144 19.000 0.000 0.000 0.816 115 A HN 0.808 nan 8.150 nan 0.000 0.453 116 R N -0.947 119.553 120.500 0.001 0.000 2.090 116 R HA -0.008 4.328 4.340 -0.006 0.000 0.228 116 R C 2.422 178.722 176.300 0.000 0.000 1.110 116 R CA 1.119 57.220 56.100 0.001 0.000 0.973 116 R CB -0.346 29.955 30.300 0.002 0.000 0.869 116 R HN 0.497 nan 8.270 nan 0.000 0.440 117 A N 1.090 123.910 122.820 0.000 0.000 1.933 117 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 117 A C 1.987 179.565 177.584 -0.009 0.000 1.175 117 A CA 1.005 53.041 52.037 -0.001 0.000 0.628 117 A CB -0.499 18.503 19.000 0.004 0.000 0.814 117 A HN 0.313 nan 8.150 nan 0.000 0.444 118 L N 0.201 121.416 121.223 -0.013 0.000 2.079 118 L HA -0.175 4.161 4.340 -0.006 0.000 0.210 118 L C 2.250 179.114 176.870 -0.010 0.000 1.081 118 L CA 2.598 57.428 54.840 -0.017 0.000 0.752 118 L CB -0.623 41.426 42.059 -0.017 0.000 0.896 118 L HN 0.641 nan 8.230 nan 0.000 0.433 119 E N -0.763 119.434 120.200 -0.005 0.000 2.077 119 E HA -0.268 4.079 4.350 -0.006 0.000 0.193 119 E C 1.741 178.340 176.600 -0.002 0.000 0.989 119 E CA 1.654 58.053 56.400 -0.002 0.000 0.800 119 E CB -0.097 29.603 29.700 0.001 0.000 0.746 119 E HN 0.607 nan 8.360 nan 0.000 0.452 120 D N -0.092 120.306 120.400 -0.003 0.000 2.092 120 D HA -0.198 4.438 4.640 -0.006 0.000 0.193 120 D C 1.919 178.214 176.300 -0.008 0.000 0.994 120 D CA 1.426 55.424 54.000 -0.003 0.000 0.828 120 D CB -0.106 40.693 40.800 -0.001 0.000 0.963 120 D HN 0.153 nan 8.370 nan 0.000 0.450 121 L N 0.331 121.545 121.223 -0.015 0.000 2.079 121 L HA -0.118 4.218 4.340 -0.006 0.000 0.210 121 L C 1.810 178.667 176.870 -0.022 0.000 1.081 121 L CA 1.477 56.303 54.840 -0.024 0.000 0.752 121 L CB -0.340 41.696 42.059 -0.037 0.000 0.896 121 L HN 0.141 nan 8.230 nan 0.000 0.433 122 L N -0.984 120.230 121.223 -0.014 0.000 2.083 122 L HA -0.218 4.118 4.340 -0.006 0.000 0.209 122 L C 2.650 179.517 176.870 -0.004 0.000 1.083 122 L CA 1.527 56.362 54.840 -0.008 0.000 0.752 122 L CB -0.600 41.459 42.059 -0.001 0.000 0.899 122 L HN 0.405 nan 8.230 nan 0.000 0.433 123 Q N -0.019 119.780 119.800 -0.002 0.000 2.119 123 Q HA -0.203 4.134 4.340 -0.006 0.000 0.201 123 Q C 2.344 178.345 176.000 0.001 0.000 0.972 123 Q CA 1.329 57.133 55.803 0.001 0.000 0.847 123 Q CB 0.097 28.837 28.738 0.003 0.000 0.903 123 Q HN 0.275 nan 8.270 nan 0.000 0.433 124 R N -0.089 120.410 120.500 -0.003 0.000 2.075 124 R HA -0.138 4.198 4.340 -0.006 0.000 0.230 124 R C 2.225 178.518 176.300 -0.013 0.000 1.140 124 R CA 1.845 57.943 56.100 -0.003 0.000 0.928 124 R CB -0.407 29.888 30.300 -0.008 0.000 0.834 124 R HN 0.294 nan 8.270 nan 0.000 0.429 125 I N 0.731 121.285 120.570 -0.027 0.000 2.143 125 I HA -0.400 3.767 4.170 -0.006 0.000 0.245 125 I C 2.451 178.559 176.117 -0.015 0.000 1.068 125 I CA 1.691 62.970 61.300 -0.034 0.000 1.326 125 I CB -0.247 37.732 38.000 -0.034 0.000 1.028 125 I HN 0.245 nan 8.210 nan 0.000 0.412 126 R N -0.025 120.473 120.500 -0.003 0.000 2.092 126 R HA -0.109 4.227 4.340 -0.006 0.000 0.231 126 R C 2.314 178.619 176.300 0.007 0.000 1.119 126 R CA 1.992 58.095 56.100 0.005 0.000 0.970 126 R CB -0.845 29.460 30.300 0.009 0.000 0.864 126 R HN 0.525 nan 8.270 nan 0.000 0.440 127 T N -1.725 112.834 114.554 0.008 0.000 2.978 127 T HA -0.101 4.245 4.350 -0.006 0.000 0.262 127 T C 2.081 176.792 174.700 0.018 0.000 1.063 127 T CA 1.432 63.540 62.100 0.013 0.000 1.140 127 T CB -0.236 68.640 68.868 0.013 0.000 0.886 127 T HN 0.261 nan 8.240 nan 0.000 0.470 128 T N 1.750 116.317 114.554 0.020 0.000 2.698 128 T HA 0.326 4.672 4.350 -0.006 0.000 0.260 128 T C 1.125 175.837 174.700 0.020 0.000 1.044 128 T CA 0.699 62.820 62.100 0.035 0.000 1.149 128 T CB -0.835 68.079 68.868 0.076 0.000 0.864 128 T HN 0.608 nan 8.240 nan 0.000 0.419 129 A N 1.647 124.465 122.820 -0.004 0.000 2.259 129 A HA 0.444 4.760 4.320 -0.006 0.000 0.278 129 A C 0.452 178.038 177.584 0.004 0.000 1.107 129 A CA -0.432 51.598 52.037 -0.011 0.000 0.828 129 A CB 0.023 18.999 19.000 -0.040 0.000 1.111 129 A HN 0.727 nan 8.150 nan 0.000 0.498 130 N N 0.175 118.883 118.700 0.012 0.000 3.044 130 N HA 0.356 5.092 4.740 -0.006 0.000 0.254 130 N C -0.903 174.623 175.510 0.025 0.000 1.253 130 N CA -0.241 52.819 53.050 0.018 0.000 0.944 130 N CB 0.483 38.980 38.487 0.017 0.000 1.217 130 N HN 0.572 nan 8.380 nan 0.000 0.498 131 V N 0.194 120.123 119.914 0.024 0.000 2.864 131 V HA 0.664 4.780 4.120 -0.006 0.000 0.314 131 V C 0.047 176.160 176.094 0.031 0.000 1.073 131 V CA -1.278 61.044 62.300 0.036 0.000 0.956 131 V CB 1.574 33.424 31.823 0.045 0.000 1.023 131 V HN 0.480 nan 8.190 nan 0.000 0.435 132 R N 1.247 121.769 120.500 0.036 0.000 2.490 132 R HA 0.688 5.024 4.340 -0.006 0.000 0.278 132 R C -0.103 176.219 176.300 0.036 0.000 1.069 132 R CA 0.091 56.209 56.100 0.030 0.000 1.080 132 R CB 0.935 31.251 30.300 0.026 0.000 1.030 132 R HN 0.923 nan 8.270 nan 0.000 0.491 133 T N -0.227 114.345 114.554 0.030 0.000 2.855 133 T HA 0.446 4.792 4.350 -0.006 0.000 0.281 133 T C -0.382 174.339 174.700 0.034 0.000 1.007 133 T CA -1.144 60.977 62.100 0.035 0.000 1.009 133 T CB 1.610 70.494 68.868 0.027 0.000 0.983 133 T HN 0.790 nan 8.240 nan 0.000 0.455 134 R N 1.503 122.028 120.500 0.042 0.000 2.483 134 R HA 0.586 4.922 4.340 -0.006 0.000 0.303 134 R C -0.844 175.486 176.300 0.050 0.000 0.987 134 R CA -0.457 55.666 56.100 0.038 0.000 0.881 134 R CB 1.354 31.673 30.300 0.032 0.000 1.177 134 R HN 0.929 nan 8.270 nan 0.000 0.451 135 S N 1.951 117.679 115.700 0.047 0.000 2.568 135 S HA 0.623 5.089 4.470 -0.006 0.000 0.302 135 S C -0.779 173.864 174.600 0.071 0.000 1.082 135 S CA -0.640 57.598 58.200 0.064 0.000 1.009 135 S CB 2.180 65.409 63.200 0.048 0.000 1.069 135 S HN 0.490 nan 8.310 nan 0.000 0.500 136 T N 2.464 117.084 114.554 0.111 0.000 2.840 136 T HA 0.466 4.813 4.350 -0.006 0.000 0.287 136 T C -0.304 174.470 174.700 0.124 0.000 0.991 136 T CA -0.442 61.730 62.100 0.121 0.000 0.964 136 T CB 0.511 69.476 68.868 0.161 0.000 0.954 136 T HN 0.631 nan 8.240 nan 0.000 0.438 137 I N 3.665 124.280 120.570 0.076 0.000 2.395 137 I HA 0.334 4.500 4.170 -0.006 0.000 0.289 137 I C 0.329 176.474 176.117 0.047 0.000 1.023 137 I CA -0.706 60.618 61.300 0.040 0.000 1.350 137 I CB 0.920 38.933 38.000 0.022 0.000 1.409 137 I HN 0.454 nan 8.210 nan 0.000 0.507 138 I N 6.833 127.404 120.570 0.002 0.000 2.441 138 I HA 0.060 4.226 4.170 -0.006 0.000 0.287 138 I C 0.935 177.052 176.117 -0.000 0.000 1.049 138 I CA -0.008 61.294 61.300 0.003 0.000 1.381 138 I CB 1.132 39.079 38.000 -0.088 0.000 1.409 138 I HN 0.635 nan 8.210 nan 0.000 0.523 139 L N 4.837 126.074 121.223 0.025 0.000 2.269 139 L HA 0.175 4.511 4.340 -0.006 0.000 0.200 139 L C 0.522 177.372 176.870 -0.033 0.000 1.069 139 L CA 0.663 55.509 54.840 0.009 0.000 0.804 139 L CB -0.085 41.997 42.059 0.038 0.000 0.987 139 L HN 0.596 nan 8.230 nan 0.000 0.468 140 N N -0.987 117.686 118.700 -0.045 0.000 2.336 140 N HA 0.188 4.925 4.740 -0.006 0.000 0.290 140 N C -1.157 174.224 175.510 -0.215 0.000 1.058 140 N CA -0.283 52.644 53.050 -0.205 0.000 0.865 140 N CB 1.875 40.108 38.487 -0.422 0.000 1.581 140 N HN -0.225 nan 8.380 nan 0.000 0.480 141 T N 4.085 118.509 114.554 -0.216 0.000 2.738 141 T HA 0.208 4.554 4.350 -0.006 0.000 0.293 141 T C 1.062 175.605 174.700 -0.262 0.000 0.913 141 T CA 0.093 62.102 62.100 -0.152 0.000 1.103 141 T CB -0.081 68.736 68.868 -0.085 0.000 0.880 141 T HN 0.352 nan 8.240 nan 0.000 0.526 142 F N 1.892 121.753 119.950 -0.148 0.000 2.262 142 F HA 0.209 4.731 4.527 -0.008 0.000 0.292 142 F C 0.520 176.328 175.800 0.015 0.000 1.081 142 F CA 0.219 58.143 58.000 -0.125 0.000 1.355 142 F CB 0.164 39.010 39.000 -0.257 0.000 1.069 142 F HN 0.630 nan 8.300 nan 0.000 0.506 143 Y N -3.251 117.161 120.300 0.186 0.000 2.592 143 Y HA 0.589 5.137 4.550 -0.004 0.000 0.334 143 Y C -0.559 175.401 175.900 0.099 0.000 1.136 143 Y CA -2.021 56.144 58.100 0.110 0.000 1.042 143 Y CB 1.109 39.631 38.460 0.103 0.000 1.325 143 Y HN -0.279 nan 8.280 nan 0.000 0.457 144 S N 0.501 116.353 115.700 0.254 0.000 2.541 144 S HA 0.406 4.872 4.470 -0.006 0.000 0.271 144 S C -1.654 173.042 174.600 0.160 0.000 1.133 144 S CA -0.540 57.755 58.200 0.158 0.000 0.876 144 S CB 0.645 63.904 63.200 0.098 0.000 1.105 144 S HN 0.989 nan 8.310 nan 0.000 0.470 145 D N 2.021 122.503 120.400 0.137 0.000 4.216 145 D HA -0.214 4.422 4.640 -0.006 0.000 0.187 145 D C -0.095 176.273 176.300 0.113 0.000 1.247 145 D CA 0.695 54.768 54.000 0.122 0.000 0.671 145 D CB -0.998 39.860 40.800 0.096 0.000 1.061 145 D HN 0.515 nan 8.370 nan 0.000 0.511 146 R N 2.064 122.643 120.500 0.131 0.000 2.351 146 R HA 0.077 4.413 4.340 -0.006 0.000 0.321 146 R C 0.146 176.505 176.300 0.098 0.000 1.182 146 R CA -0.242 55.914 56.100 0.093 0.000 1.011 146 R CB 0.033 30.370 30.300 0.063 0.000 1.048 146 R HN 0.535 nan 8.270 nan 0.000 0.490 147 Q N 2.359 122.211 119.800 0.086 0.000 2.289 147 Q HA -0.009 4.327 4.340 -0.006 0.000 0.273 147 Q C -0.303 175.767 176.000 0.117 0.000 1.029 147 Q CA 0.288 56.144 55.803 0.088 0.000 0.896 147 Q CB 0.561 29.330 28.738 0.052 0.000 1.182 147 Q HN 0.437 nan 8.270 nan 0.000 0.385 148 H N 2.391 121.472 119.070 0.018 0.000 2.476 148 H HA 0.430 4.983 4.556 -0.006 0.000 0.328 148 H C -1.477 173.857 175.328 0.009 0.000 1.073 148 H CA -0.824 55.230 56.048 0.011 0.000 1.229 148 H CB 0.503 30.272 29.762 0.011 0.000 1.432 148 H HN 0.472 nan 8.280 nan 0.000 0.477 149 I N 8.509 128.836 120.570 -0.405 0.000 2.354 149 I HA 0.285 4.451 4.170 -0.006 0.000 0.286 149 I C -1.906 173.854 176.117 -0.595 0.000 1.007 149 I CA -1.870 59.199 61.300 -0.385 0.000 1.167 149 I CB 1.248 39.154 38.000 -0.156 0.000 1.320 149 I HN 0.660 nan 8.210 nan 0.000 0.458 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.878 63.100 -0.369 0.000 0.800 150 P CB 0.000 31.608 31.700 -0.154 0.000 0.726