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 2vc0_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 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.391 123.611 121.223 -0.006 0.000 2.490 5 L HA 0.341 4.678 4.340 -0.006 0.000 0.256 5 L C -0.275 176.591 176.870 -0.006 0.000 1.089 5 L CA -0.166 54.670 54.840 -0.007 0.000 0.916 5 L CB 1.450 43.503 42.059 -0.011 0.000 1.188 5 L HN 0.886 nan 8.230 nan 0.000 0.476 6 D N 0.802 121.200 120.400 -0.003 0.000 2.793 6 D HA -0.189 4.447 4.640 -0.006 0.000 0.230 6 D C 0.912 177.211 176.300 -0.003 0.000 1.139 6 D CA 0.580 54.579 54.000 -0.002 0.000 0.838 6 D CB 0.772 41.572 40.800 0.001 0.000 1.149 6 D HN 0.636 nan 8.370 nan 0.000 0.526 7 D N 3.025 123.423 120.400 -0.003 0.000 2.379 7 D HA -0.116 4.520 4.640 -0.006 0.000 0.243 7 D C 1.193 177.492 176.300 -0.002 0.000 1.088 7 D CA -0.071 53.926 54.000 -0.005 0.000 0.925 7 D CB 0.073 40.869 40.800 -0.006 0.000 0.888 7 D HN 0.342 nan 8.370 nan 0.000 0.529 8 I N 1.197 121.768 120.570 0.001 0.000 2.235 8 I HA -0.147 4.020 4.170 -0.006 0.000 0.241 8 I C 1.652 177.772 176.117 0.004 0.000 1.085 8 I CA 0.754 62.056 61.300 0.003 0.000 1.378 8 I CB -1.024 36.979 38.000 0.004 0.000 1.076 8 I HN 0.009 nan 8.210 nan 0.000 0.415 9 D N 0.927 121.329 120.400 0.004 0.000 2.218 9 D HA -0.228 4.408 4.640 -0.006 0.000 0.194 9 D C 2.356 178.656 176.300 -0.000 0.000 1.007 9 D CA 1.278 55.280 54.000 0.004 0.000 0.879 9 D CB -0.135 40.666 40.800 0.001 0.000 0.918 9 D HN 0.371 nan 8.370 nan 0.000 0.449 10 R N 0.026 120.523 120.500 -0.006 0.000 2.057 10 R HA 0.019 4.355 4.340 -0.006 0.000 0.229 10 R C 2.493 178.789 176.300 -0.007 0.000 1.136 10 R CA 0.700 56.792 56.100 -0.013 0.000 0.952 10 R CB -0.246 30.041 30.300 -0.020 0.000 0.848 10 R HN 0.249 nan 8.270 nan 0.000 0.430 11 I N 1.420 121.989 120.570 -0.001 0.000 2.423 11 I HA -0.251 3.915 4.170 -0.006 0.000 0.254 11 I C 2.306 178.429 176.117 0.010 0.000 1.151 11 I CA 1.311 62.613 61.300 0.004 0.000 1.421 11 I CB -0.694 37.310 38.000 0.006 0.000 1.079 11 I HN 0.218 nan 8.210 nan 0.000 0.431 12 L N 0.753 121.983 121.223 0.012 0.000 2.023 12 L HA -0.139 4.198 4.340 -0.006 0.000 0.205 12 L C 2.783 179.669 176.870 0.027 0.000 1.073 12 L CA 1.346 56.199 54.840 0.021 0.000 0.745 12 L CB -0.586 41.487 42.059 0.023 0.000 0.900 12 L HN 0.206 nan 8.230 nan 0.000 0.435 13 V N -2.694 117.230 119.914 0.016 0.000 2.626 13 V HA -0.161 3.955 4.120 -0.006 0.000 0.252 13 V C 2.482 178.584 176.094 0.012 0.000 1.067 13 V CA 1.065 63.373 62.300 0.013 0.000 1.081 13 V CB -0.779 31.042 31.823 -0.003 0.000 0.686 13 V HN 0.378 nan 8.190 nan 0.000 0.468 14 R N 0.150 120.655 120.500 0.008 0.000 2.066 14 R HA -0.056 4.281 4.340 -0.006 0.000 0.232 14 R C 2.388 178.702 176.300 0.024 0.000 1.131 14 R CA 1.530 57.636 56.100 0.011 0.000 0.955 14 R CB -0.496 29.809 30.300 0.007 0.000 0.851 14 R HN 0.506 nan 8.270 nan 0.000 0.432 15 E N 1.172 121.388 120.200 0.026 0.000 2.110 15 E HA -0.133 4.213 4.350 -0.006 0.000 0.193 15 E C 2.152 178.780 176.600 0.047 0.000 0.988 15 E CA 0.969 57.388 56.400 0.032 0.000 0.804 15 E CB -0.169 29.548 29.700 0.028 0.000 0.745 15 E HN 0.330 nan 8.360 nan 0.000 0.458 16 L N 0.088 121.346 121.223 0.059 0.000 2.217 16 L HA -0.051 4.285 4.340 -0.006 0.000 0.211 16 L C 2.362 179.280 176.870 0.081 0.000 1.107 16 L CA 0.698 55.594 54.840 0.093 0.000 0.783 16 L CB -0.283 41.856 42.059 0.133 0.000 0.919 16 L HN 0.044 nan 8.230 nan 0.000 0.442 17 A N -0.017 122.833 122.820 0.050 0.000 1.872 17 A HA -0.060 4.256 4.320 -0.006 0.000 0.214 17 A C 2.429 180.042 177.584 0.049 0.000 1.187 17 A CA 1.389 53.451 52.037 0.040 0.000 0.614 17 A CB -0.549 18.469 19.000 0.029 0.000 0.826 17 A HN 0.344 nan 8.150 nan 0.000 0.442 18 A N -1.693 121.154 122.820 0.046 0.000 2.119 18 A HA 0.125 4.441 4.320 -0.006 0.000 0.217 18 A C 0.605 178.217 177.584 0.046 0.000 1.153 18 A CA 1.396 53.459 52.037 0.043 0.000 0.692 18 A CB -0.030 18.991 19.000 0.034 0.000 0.799 18 A HN 0.341 nan 8.150 nan 0.000 0.458 19 D N -2.141 118.293 120.400 0.056 0.000 2.337 19 D HA 0.333 4.970 4.640 -0.006 0.000 0.238 19 D C 0.939 177.287 176.300 0.081 0.000 1.331 19 D CA 0.376 54.410 54.000 0.056 0.000 0.967 19 D CB 0.437 41.261 40.800 0.040 0.000 1.382 19 D HN 0.003 nan 8.370 nan 0.000 0.549 20 G N 1.626 110.491 108.800 0.109 0.000 2.498 20 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.219 20 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.219 20 G C 1.229 176.172 174.900 0.071 0.000 1.119 20 G CA 0.339 45.549 45.100 0.183 0.000 0.766 20 G HN 0.356 nan 8.290 nan 0.000 0.552 21 R N -0.099 120.418 120.500 0.029 0.000 2.397 21 R HA 0.397 4.733 4.340 -0.006 0.000 0.241 21 R C 1.140 177.431 176.300 -0.016 0.000 0.914 21 R CA 0.081 56.170 56.100 -0.018 0.000 1.071 21 R CB 0.449 30.743 30.300 -0.009 0.000 1.116 21 R HN 0.244 nan 8.270 nan 0.000 0.524 22 A N 1.912 124.735 122.820 0.004 0.000 2.616 22 A HA -0.033 4.283 4.320 -0.006 0.000 0.234 22 A C 0.407 177.980 177.584 -0.017 0.000 1.024 22 A CA 0.581 52.619 52.037 0.002 0.000 0.758 22 A CB -0.020 nan 19.000 nan 0.000 0.939 22 A HN 0.273 nan 8.150 nan 0.000 0.510 23 T N 2.102 116.646 114.554 -0.017 0.000 2.907 23 T HA 0.442 4.789 4.350 -0.006 0.000 0.284 23 T C 1.253 175.942 174.700 -0.019 0.000 1.004 23 T CA -0.906 61.178 62.100 -0.027 0.000 1.063 23 T CB 0.913 69.766 68.868 -0.025 0.000 0.992 23 T HN 0.335 nan 8.240 nan 0.000 0.483 24 L N 2.083 123.291 121.223 -0.024 0.000 2.113 24 L HA -0.247 4.089 4.340 -0.006 0.000 0.221 24 L C 2.926 179.791 176.870 -0.008 0.000 1.084 24 L CA 2.460 57.291 54.840 -0.015 0.000 0.787 24 L CB -1.904 40.144 42.059 -0.018 0.000 0.893 24 L HN 1.019 nan 8.230 nan 0.000 0.440 25 S N -0.598 115.097 115.700 -0.009 0.000 2.344 25 S HA -0.227 4.240 4.470 -0.006 0.000 0.217 25 S C 2.039 176.637 174.600 -0.003 0.000 1.033 25 S CA 1.559 59.755 58.200 -0.006 0.000 1.017 25 S CB -0.972 62.224 63.200 -0.006 0.000 0.941 25 S HN 0.478 nan 8.310 nan 0.000 0.430 26 E N 1.356 121.555 120.200 -0.003 0.000 2.331 26 E HA 0.101 4.448 4.350 -0.006 0.000 0.199 26 E C 1.896 178.499 176.600 0.004 0.000 1.008 26 E CA 1.234 57.634 56.400 0.001 0.000 0.843 26 E CB -0.865 28.835 29.700 0.001 0.000 0.761 26 E HN 0.681 nan 8.360 nan 0.000 0.507 27 L N -0.653 120.572 121.223 0.004 0.000 1.995 27 L HA 0.101 4.438 4.340 -0.006 0.000 0.206 27 L C 3.135 180.009 176.870 0.007 0.000 1.098 27 L CA 0.869 55.714 54.840 0.008 0.000 0.762 27 L CB -0.693 41.372 42.059 0.011 0.000 0.900 27 L HN 0.409 nan 8.230 nan 0.000 0.441 28 A N 0.242 123.065 122.820 0.006 0.000 2.030 28 A HA -0.392 3.925 4.320 -0.006 0.000 0.226 28 A C 2.232 179.818 177.584 0.004 0.000 1.282 28 A CA 3.199 55.239 52.037 0.005 0.000 0.691 28 A CB -1.620 17.382 19.000 0.003 0.000 0.829 28 A HN 0.685 nan 8.150 nan 0.000 0.497 29 T N -2.594 111.962 114.554 0.004 0.000 2.559 29 T HA -0.031 4.315 4.350 -0.006 0.000 0.251 29 T C 2.054 176.757 174.700 0.005 0.000 1.122 29 T CA 2.911 65.013 62.100 0.004 0.000 1.231 29 T CB -1.009 67.860 68.868 0.003 0.000 0.881 29 T HN 1.009 nan 8.240 nan 0.000 0.397 30 R N 1.359 121.862 120.500 0.005 0.000 2.350 30 R HA 0.162 4.498 4.340 -0.006 0.000 0.246 30 R C 2.615 178.919 176.300 0.007 0.000 1.182 30 R CA 2.101 58.205 56.100 0.006 0.000 1.030 30 R CB -1.917 28.387 30.300 0.008 0.000 0.861 30 R HN 0.913 nan 8.270 nan 0.000 0.483 31 A N -1.118 121.706 122.820 0.007 0.000 2.021 31 A HA 0.437 4.753 4.320 -0.006 0.000 0.216 31 A C 2.108 179.695 177.584 0.006 0.000 1.163 31 A CA 1.142 53.184 52.037 0.007 0.000 0.676 31 A CB -0.357 18.648 19.000 0.008 0.000 0.818 31 A HN 1.872 nan 8.150 nan 0.000 0.453 32 G N -0.975 107.828 108.800 0.005 0.000 2.326 32 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.286 32 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.286 32 G C -0.212 174.690 174.900 0.004 0.000 1.096 32 G CA 0.649 45.751 45.100 0.004 0.000 1.003 32 G HN 0.560 nan 8.290 nan 0.000 0.503 33 L N -1.106 120.120 121.223 0.004 0.000 2.461 33 L HA 0.804 5.141 4.340 -0.006 0.000 0.242 33 L C 0.628 177.500 176.870 0.003 0.000 1.143 33 L CA -0.481 54.361 54.840 0.004 0.000 0.984 33 L CB 1.807 43.869 42.059 0.005 0.000 1.573 33 L HN 0.546 nan 8.230 nan 0.000 0.404 34 S N -0.707 114.995 115.700 0.003 0.000 2.593 34 S HA 0.277 4.744 4.470 -0.006 0.000 0.297 34 S C 0.539 175.140 174.600 0.002 0.000 1.112 34 S CA -0.248 57.953 58.200 0.002 0.000 1.043 34 S CB 1.630 64.831 63.200 0.002 0.000 1.054 34 S HN 0.591 nan 8.310 nan 0.000 0.516 35 V N 0.533 120.447 119.914 0.000 0.000 3.504 35 V HA 0.077 4.194 4.120 -0.006 0.000 0.273 35 V C 1.047 177.140 176.094 -0.001 0.000 1.228 35 V CA 1.730 64.030 62.300 -0.001 0.000 1.189 35 V CB -1.264 30.557 31.823 -0.003 0.000 0.881 35 V HN 0.832 nan 8.190 nan 0.000 0.529 36 S N -0.948 114.752 115.700 0.001 0.000 3.056 36 S HA 0.437 4.904 4.470 -0.006 0.000 0.255 36 S C 1.994 176.596 174.600 0.004 0.000 1.079 36 S CA 0.689 58.890 58.200 0.002 0.000 0.810 36 S CB 0.314 63.514 63.200 0.001 0.000 0.810 36 S HN 0.827 nan 8.310 nan 0.000 0.477 37 A N 1.738 124.561 122.820 0.004 0.000 1.829 37 A HA -0.058 4.259 4.320 -0.006 0.000 0.216 37 A C 2.105 179.694 177.584 0.007 0.000 1.207 37 A CA 2.115 54.155 52.037 0.005 0.000 0.622 37 A CB -1.496 17.507 19.000 0.005 0.000 0.846 37 A HN 0.374 nan 8.150 nan 0.000 0.447 38 V N 0.283 120.201 119.914 0.007 0.000 2.252 38 V HA -0.404 3.712 4.120 -0.006 0.000 0.255 38 V C 2.833 178.934 176.094 0.011 0.000 1.071 38 V CA 2.740 65.046 62.300 0.010 0.000 1.050 38 V CB -0.743 31.084 31.823 0.008 0.000 0.654 38 V HN 0.757 nan 8.190 nan 0.000 0.448 39 Q N -0.585 119.219 119.800 0.007 0.000 2.119 39 Q HA -0.186 4.150 4.340 -0.006 0.000 0.201 39 Q C 2.445 178.452 176.000 0.011 0.000 0.972 39 Q CA 2.110 57.917 55.803 0.007 0.000 0.847 39 Q CB -0.065 28.673 28.738 0.001 0.000 0.903 39 Q HN 0.851 nan 8.270 nan 0.000 0.433 40 S N -0.136 115.570 115.700 0.011 0.000 2.377 40 S HA -0.046 4.420 4.470 -0.006 0.000 0.223 40 S C 1.844 176.454 174.600 0.017 0.000 1.030 40 S CA 0.077 58.284 58.200 0.012 0.000 0.970 40 S CB -0.245 62.961 63.200 0.009 0.000 0.830 40 S HN 0.285 nan 8.310 nan 0.000 0.473 41 R N 1.058 121.568 120.500 0.016 0.000 2.112 41 R HA -0.083 4.253 4.340 -0.006 0.000 0.242 41 R C 2.327 178.643 176.300 0.027 0.000 1.137 41 R CA 1.672 57.783 56.100 0.019 0.000 0.944 41 R CB -1.547 28.763 30.300 0.017 0.000 0.857 41 R HN 0.437 nan 8.270 nan 0.000 0.435 42 V N 1.134 121.069 119.914 0.035 0.000 2.469 42 V HA -0.269 3.847 4.120 -0.006 0.000 0.251 42 V C 2.953 179.084 176.094 0.062 0.000 1.064 42 V CA 2.417 64.750 62.300 0.056 0.000 1.066 42 V CB -0.891 30.969 31.823 0.061 0.000 0.667 42 V HN 0.502 nan 8.190 nan 0.000 0.461 43 R N 0.086 120.613 120.500 0.044 0.000 2.153 43 R HA 0.017 4.354 4.340 -0.006 0.000 0.218 43 R C 2.256 178.577 176.300 0.034 0.000 1.072 43 R CA 1.361 57.486 56.100 0.042 0.000 0.990 43 R CB -0.818 29.499 30.300 0.029 0.000 0.889 43 R HN 0.605 nan 8.270 nan 0.000 0.452 44 R N -0.002 120.515 120.500 0.028 0.000 2.140 44 R HA 0.174 4.510 4.340 -0.006 0.000 0.213 44 R C 2.119 178.430 176.300 0.020 0.000 1.059 44 R CA 0.657 56.769 56.100 0.020 0.000 1.000 44 R CB -0.258 30.052 30.300 0.015 0.000 0.910 44 R HN 0.435 nan 8.270 nan 0.000 0.455 45 L N 0.966 122.204 121.223 0.024 0.000 2.079 45 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 45 L C 1.944 178.824 176.870 0.017 0.000 1.081 45 L CA 1.719 56.571 54.840 0.020 0.000 0.752 45 L CB -0.319 41.756 42.059 0.027 0.000 0.896 45 L HN 0.293 nan 8.230 nan 0.000 0.433 46 E N -1.255 118.965 120.200 0.033 0.000 2.285 46 E HA -0.109 4.237 4.350 -0.006 0.000 0.194 46 E C 2.175 178.786 176.600 0.020 0.000 0.997 46 E CA 0.790 57.207 56.400 0.029 0.000 0.845 46 E CB 0.097 29.839 29.700 0.069 0.000 0.782 46 E HN 0.284 nan 8.360 nan 0.000 0.491 47 S N 0.517 116.229 115.700 0.021 0.000 2.317 47 S HA -0.022 4.445 4.470 -0.006 0.000 0.212 47 S C 1.401 176.006 174.600 0.009 0.000 1.030 47 S CA 0.728 58.937 58.200 0.015 0.000 0.970 47 S CB -0.219 62.991 63.200 0.016 0.000 0.928 47 S HN 0.296 nan 8.310 nan 0.000 0.451 48 R N 1.091 121.596 120.500 0.008 0.000 2.502 48 R HA 0.315 4.651 4.340 -0.006 0.000 0.292 48 R C 0.808 177.108 176.300 0.000 0.000 0.998 48 R CA 0.473 56.576 56.100 0.004 0.000 1.056 48 R CB -1.400 28.902 30.300 0.004 0.000 0.939 48 R HN 0.558 nan 8.270 nan 0.000 0.411 49 G N 1.799 110.598 108.800 -0.002 0.000 3.263 49 G HA2 0.289 4.245 3.960 -0.006 0.000 0.246 49 G HA3 0.289 4.245 3.960 -0.006 0.000 0.246 49 G C 0.868 175.758 174.900 -0.016 0.000 0.982 49 G CA 0.286 45.380 45.100 -0.009 0.000 1.897 49 G HN 0.589 nan 8.290 nan 0.000 0.624 50 V N 0.273 120.177 119.914 -0.017 0.000 2.426 50 V HA -0.004 4.113 4.120 -0.006 0.000 0.242 50 V C 1.431 177.499 176.094 -0.044 0.000 1.036 50 V CA 1.262 63.548 62.300 -0.022 0.000 1.044 50 V CB 0.221 32.036 31.823 -0.014 0.000 0.688 50 V HN 0.419 nan 8.190 nan 0.000 0.462 51 V N -0.661 119.218 119.914 -0.058 0.000 2.394 51 V HA 0.429 4.545 4.120 -0.006 0.000 0.282 51 V C 0.401 176.411 176.094 -0.140 0.000 1.031 51 V CA -0.133 62.091 62.300 -0.127 0.000 0.881 51 V CB 1.460 33.180 31.823 -0.171 0.000 0.982 51 V HN 0.404 nan 8.190 nan 0.000 0.451 52 Q N 4.226 123.929 119.800 -0.162 0.000 2.384 52 Q HA 0.550 4.887 4.340 -0.006 0.000 0.207 52 Q C 0.807 176.721 176.000 -0.143 0.000 0.904 52 Q CA 0.698 56.431 55.803 -0.116 0.000 0.933 52 Q CB 1.062 29.752 28.738 -0.080 0.000 1.077 52 Q HN 1.186 nan 8.270 nan 0.000 0.522 53 G N -0.936 107.683 108.800 -0.300 0.000 2.313 53 G HA2 0.272 4.228 3.960 -0.006 0.000 0.296 53 G HA3 0.272 4.228 3.960 -0.006 0.000 0.296 53 G C -2.166 172.388 174.900 -0.576 0.000 1.356 53 G CA -0.909 44.035 45.100 -0.260 0.000 0.833 53 G HN 0.017 nan 8.290 nan 0.000 0.552 54 Y N -0.215 120.092 120.300 0.012 0.000 2.442 54 Y HA 0.771 5.318 4.550 -0.005 0.000 0.344 54 Y C 0.601 176.509 175.900 0.013 0.000 0.976 54 Y CA 0.196 58.304 58.100 0.013 0.000 1.040 54 Y CB 2.441 40.908 38.460 0.011 0.000 1.228 54 Y HN 1.185 nan 8.280 nan 0.000 0.451 55 S N 1.237 117.020 115.700 0.139 0.000 2.546 55 S HA 0.871 5.337 4.470 -0.006 0.000 0.274 55 S C -0.913 173.735 174.600 0.080 0.000 1.121 55 S CA -0.722 57.530 58.200 0.088 0.000 0.887 55 S CB 1.079 64.307 63.200 0.048 0.000 1.094 55 S HN 0.858 nan 8.310 nan 0.000 0.474 56 A N 1.622 124.479 122.820 0.062 0.000 2.316 56 A HA 0.716 5.032 4.320 -0.006 0.000 0.284 56 A C 0.115 177.724 177.584 0.042 0.000 1.115 56 A CA -0.544 51.523 52.037 0.050 0.000 0.812 56 A CB 0.286 19.309 19.000 0.038 0.000 1.064 56 A HN 0.713 nan 8.150 nan 0.000 0.489 57 R N 2.151 122.675 120.500 0.041 0.000 2.296 57 R HA 0.232 4.568 4.340 -0.006 0.000 0.327 57 R C -0.721 175.597 176.300 0.030 0.000 1.137 57 R CA -0.246 55.877 56.100 0.038 0.000 1.020 57 R CB 0.196 30.522 30.300 0.044 0.000 1.110 57 R HN 0.546 nan 8.270 nan 0.000 0.499 58 I N 3.021 123.607 120.570 0.028 0.000 2.396 58 I HA -0.016 4.151 4.170 -0.006 0.000 0.289 58 I C 0.628 176.756 176.117 0.018 0.000 1.056 58 I CA -0.628 60.684 61.300 0.019 0.000 1.365 58 I CB 0.510 38.521 38.000 0.018 0.000 1.407 58 I HN 0.434 nan 8.210 nan 0.000 0.509 59 N N 9.800 128.505 118.700 0.008 0.000 2.414 59 N HA 0.022 4.759 4.740 -0.006 0.000 0.268 59 N C -1.772 173.738 175.510 0.000 0.000 1.286 59 N CA -0.852 52.200 53.050 0.003 0.000 0.896 59 N CB 0.846 39.329 38.487 -0.006 0.000 1.093 59 N HN 0.297 nan 8.380 nan 0.000 0.480 60 P HA -0.075 nan 4.420 nan 0.000 0.220 60 P C 0.519 177.828 177.300 0.015 0.000 1.152 60 P CA 1.012 64.147 63.100 0.059 0.000 0.812 60 P CB 0.212 31.986 31.700 0.124 0.000 0.792 61 E N 0.491 120.693 120.200 0.003 0.000 2.077 61 E HA -0.132 4.214 4.350 -0.006 0.000 0.193 61 E C 2.043 178.618 176.600 -0.042 0.000 0.989 61 E CA 1.317 57.709 56.400 -0.014 0.000 0.800 61 E CB -0.939 28.749 29.700 -0.019 0.000 0.746 61 E HN 0.166 nan 8.360 nan 0.000 0.452 62 A N 1.510 124.304 122.820 -0.043 0.000 2.076 62 A HA -0.090 4.226 4.320 -0.006 0.000 0.220 62 A C 2.242 179.781 177.584 -0.074 0.000 1.160 62 A CA 1.092 53.100 52.037 -0.048 0.000 0.653 62 A CB -0.240 18.740 19.000 -0.034 0.000 0.801 62 A HN 0.145 nan 8.150 nan 0.000 0.455 63 V N -1.473 118.369 119.914 -0.119 0.000 3.376 63 V HA 0.410 4.526 4.120 -0.006 0.000 0.313 63 V C 1.496 177.425 176.094 -0.274 0.000 1.393 63 V CA 0.606 62.794 62.300 -0.187 0.000 1.125 63 V CB -0.638 31.041 31.823 -0.241 0.000 1.037 63 V HN 1.026 nan 8.190 nan 0.000 0.440 64 G N 0.572 109.258 108.800 -0.191 0.000 2.141 64 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.231 64 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.231 64 G C -0.040 174.815 174.900 -0.075 0.000 0.984 64 G CA -0.213 44.804 45.100 -0.138 0.000 0.660 64 G HN 0.558 nan 8.290 nan 0.000 0.525 65 H N 0.428 119.482 119.070 -0.028 0.000 2.908 65 H HA 0.476 5.029 4.556 -0.005 0.000 0.269 65 H C 1.613 176.918 175.328 -0.038 0.000 1.303 65 H CA -0.542 55.486 56.048 -0.034 0.000 1.341 65 H CB 0.384 30.123 29.762 -0.039 0.000 1.519 65 H HN 0.266 nan 8.280 nan 0.000 0.505 66 L N 2.129 123.401 121.223 0.082 0.000 2.446 66 L HA 0.153 4.489 4.340 -0.006 0.000 0.219 66 L C 0.541 177.415 176.870 0.005 0.000 1.116 66 L CA 0.676 55.531 54.840 0.026 0.000 0.844 66 L CB 0.545 42.611 42.059 0.012 0.000 0.970 66 L HN 0.275 nan 8.230 nan 0.000 0.457 67 L N -0.367 120.857 121.223 0.001 0.000 2.406 67 L HA 0.419 4.755 4.340 -0.006 0.000 0.272 67 L C -0.738 176.094 176.870 -0.063 0.000 0.980 67 L CA -0.087 54.736 54.840 -0.028 0.000 0.831 67 L CB 2.196 44.240 42.059 -0.025 0.000 1.253 67 L HN -0.059 nan 8.230 nan 0.000 0.406 68 S N 2.100 117.747 115.700 -0.089 0.000 2.621 68 S HA 0.931 5.398 4.470 -0.006 0.000 0.302 68 S C -0.575 173.923 174.600 -0.171 0.000 1.093 68 S CA -0.492 57.618 58.200 -0.150 0.000 1.017 68 S CB 2.150 65.249 63.200 -0.169 0.000 1.077 68 S HN 0.713 nan 8.310 nan 0.000 0.517 69 A N 1.314 123.992 122.820 -0.237 0.000 2.594 69 A HA 0.702 5.018 4.320 -0.006 0.000 0.296 69 A C -1.710 175.717 177.584 -0.261 0.000 1.061 69 A CA -0.733 51.194 52.037 -0.184 0.000 0.689 69 A CB 0.609 19.570 19.000 -0.064 0.000 1.280 69 A HN 0.625 nan 8.150 nan 0.000 0.406 70 F N 1.118 121.076 119.950 0.013 0.000 2.411 70 F HA 0.517 5.042 4.527 -0.003 0.000 0.350 70 F C 0.281 176.096 175.800 0.025 0.000 1.114 70 F CA -0.285 57.731 58.000 0.028 0.000 1.135 70 F CB 1.852 40.868 39.000 0.026 0.000 1.120 70 F HN 0.253 nan 8.300 nan 0.000 0.495 71 V N 3.715 123.752 119.914 0.206 0.000 2.407 71 V HA 0.597 4.714 4.120 -0.006 0.000 0.291 71 V C -0.101 176.078 176.094 0.142 0.000 1.018 71 V CA -0.938 61.440 62.300 0.130 0.000 0.842 71 V CB 1.337 33.200 31.823 0.068 0.000 0.996 71 V HN 0.860 nan 8.190 nan 0.000 0.426 72 A N 7.015 129.905 122.820 0.118 0.000 2.301 72 A HA 0.880 5.196 4.320 -0.006 0.000 0.298 72 A C -0.343 177.301 177.584 0.100 0.000 1.185 72 A CA -0.354 51.748 52.037 0.108 0.000 0.830 72 A CB 0.287 19.328 19.000 0.069 0.000 1.112 72 A HN 1.003 nan 8.150 nan 0.000 0.508 73 I N -0.724 119.927 120.570 0.135 0.000 2.608 73 I HA 0.809 4.975 4.170 -0.006 0.000 0.295 73 I C -0.638 175.573 176.117 0.157 0.000 1.049 73 I CA -0.485 60.895 61.300 0.135 0.000 1.063 73 I CB 2.672 40.750 38.000 0.131 0.000 1.248 73 I HN 0.336 nan 8.210 nan 0.000 0.424 74 T N 4.686 119.307 114.554 0.112 0.000 2.879 74 T HA 0.482 4.829 4.350 -0.006 0.000 0.290 74 T C -2.720 172.037 174.700 0.095 0.000 0.993 74 T CA -1.156 61.002 62.100 0.096 0.000 0.975 74 T CB 1.854 70.750 68.868 0.048 0.000 0.981 74 T HN 0.444 nan 8.240 nan 0.000 0.439 75 P HA 0.227 nan 4.420 nan 0.000 0.268 75 P C 0.485 177.817 177.300 0.053 0.000 1.205 75 P CA -0.237 62.915 63.100 0.087 0.000 0.771 75 P CB 0.696 32.459 31.700 0.105 0.000 0.858 76 L N 0.614 121.862 121.223 0.042 0.000 2.162 76 L HA 0.068 4.405 4.340 -0.006 0.000 0.205 76 L C 0.864 177.750 176.870 0.025 0.000 1.086 76 L CA 1.238 56.096 54.840 0.030 0.000 0.778 76 L CB -0.157 41.917 42.059 0.025 0.000 0.928 76 L HN 0.365 nan 8.230 nan 0.000 0.446 77 D N -0.066 120.350 120.400 0.027 0.000 2.453 77 D HA 0.184 4.820 4.640 -0.006 0.000 0.238 77 D C -1.820 174.495 176.300 0.025 0.000 1.088 77 D CA -2.170 51.843 54.000 0.023 0.000 0.854 77 D CB 1.559 42.371 40.800 0.020 0.000 1.076 77 D HN -0.110 nan 8.370 nan 0.000 0.533 78 P HA 0.005 nan 4.420 nan 0.000 0.245 78 P C 0.712 178.023 177.300 0.019 0.000 1.212 78 P CA 0.233 63.346 63.100 0.022 0.000 0.774 78 P CB 0.170 31.880 31.700 0.016 0.000 0.999 79 S N -2.546 113.164 115.700 0.017 0.000 2.528 79 S HA 0.059 4.525 4.470 -0.006 0.000 0.219 79 S C 1.022 175.632 174.600 0.017 0.000 0.985 79 S CA -0.164 58.045 58.200 0.015 0.000 0.914 79 S CB -0.419 62.788 63.200 0.012 0.000 0.776 79 S HN 0.005 nan 8.310 nan 0.000 0.526 80 Q N 2.591 122.404 119.800 0.020 0.000 2.227 80 Q HA 0.468 4.805 4.340 -0.006 0.000 0.245 80 Q C -2.570 173.446 176.000 0.027 0.000 0.926 80 Q CA -2.374 53.441 55.803 0.022 0.000 0.895 80 Q CB 0.318 29.070 28.738 0.023 0.000 1.230 80 Q HN 0.251 nan 8.270 nan 0.000 0.450 81 P HA -0.063 nan 4.420 nan 0.000 0.264 81 P C -0.456 176.870 177.300 0.043 0.000 1.183 81 P CA 0.048 63.167 63.100 0.031 0.000 0.763 81 P CB 0.468 32.183 31.700 0.024 0.000 0.807 82 D N 2.572 123.009 120.400 0.061 0.000 2.468 82 D HA 0.055 4.692 4.640 -0.006 0.000 0.218 82 D C -0.179 176.176 176.300 0.091 0.000 1.155 82 D CA -0.296 53.762 54.000 0.096 0.000 0.924 82 D CB -0.222 40.657 40.800 0.131 0.000 1.029 82 D HN 0.234 nan 8.370 nan 0.000 0.515 83 D N 1.942 122.367 120.400 0.042 0.000 2.696 83 D HA 0.160 4.796 4.640 -0.006 0.000 0.269 83 D C 1.213 177.473 176.300 -0.065 0.000 1.319 83 D CA -0.463 53.538 54.000 0.002 0.000 0.826 83 D CB 0.262 41.065 40.800 0.005 0.000 1.086 83 D HN 0.218 nan 8.370 nan 0.000 0.481 84 A N 1.346 124.082 122.820 -0.142 0.000 1.930 84 A HA 0.009 4.326 4.320 -0.006 0.000 0.217 84 A C -0.238 177.172 177.584 -0.290 0.000 1.175 84 A CA 0.996 52.897 52.037 -0.226 0.000 0.627 84 A CB -1.115 17.705 19.000 -0.299 0.000 0.815 84 A HN 0.245 nan 8.150 nan 0.000 0.443 85 P HA -0.189 nan 4.420 nan 0.000 0.214 85 P C 1.806 179.022 177.300 -0.141 0.000 1.163 85 P CA 2.211 65.149 63.100 -0.270 0.000 0.889 85 P CB -0.156 31.413 31.700 -0.217 0.000 0.790 86 A N -0.516 122.250 122.820 -0.090 0.000 1.877 86 A HA -0.211 4.105 4.320 -0.006 0.000 0.216 86 A C 2.382 179.961 177.584 -0.009 0.000 1.186 86 A CA 1.889 53.904 52.037 -0.037 0.000 0.620 86 A CB -1.286 17.703 19.000 -0.018 0.000 0.822 86 A HN -0.033 nan 8.150 nan 0.000 0.443 87 R N -0.710 119.778 120.500 -0.019 0.000 2.200 87 R HA -0.003 4.334 4.340 -0.006 0.000 0.234 87 R C 1.344 177.667 176.300 0.038 0.000 1.127 87 R CA 1.181 57.298 56.100 0.027 0.000 0.989 87 R CB -0.381 29.919 30.300 -0.001 0.000 0.869 87 R HN 0.566 nan 8.270 nan 0.000 0.459 88 L N -1.000 120.178 121.223 -0.075 0.000 2.693 88 L HA 0.191 4.528 4.340 -0.006 0.000 0.235 88 L C 1.721 178.454 176.870 -0.227 0.000 1.127 88 L CA -0.011 54.711 54.840 -0.196 0.000 0.914 88 L CB 0.061 42.010 42.059 -0.184 0.000 1.193 88 L HN 0.208 nan 8.230 nan 0.000 0.502 89 E N 1.034 121.179 120.200 -0.091 0.000 2.204 89 E HA -0.267 4.079 4.350 -0.006 0.000 0.195 89 E C 1.881 178.460 176.600 -0.035 0.000 0.990 89 E CA 1.615 57.977 56.400 -0.063 0.000 0.821 89 E CB 0.107 29.794 29.700 -0.021 0.000 0.750 89 E HN 0.768 nan 8.360 nan 0.000 0.477 90 H N -0.459 118.586 119.070 -0.042 0.000 2.535 90 H HA 0.066 4.619 4.556 -0.005 0.000 0.273 90 H C 0.871 176.180 175.328 -0.032 0.000 0.983 90 H CA 0.311 56.340 56.048 -0.032 0.000 1.238 90 H CB -0.425 29.321 29.762 -0.027 0.000 1.412 90 H HN 0.183 nan 8.280 nan 0.000 0.562 91 I N 1.579 121.812 120.570 -0.562 0.000 2.379 91 I HA 0.068 4.235 4.170 -0.006 0.000 0.290 91 I C 0.499 176.518 176.117 -0.163 0.000 1.063 91 I CA -0.143 60.952 61.300 -0.341 0.000 1.351 91 I CB 1.100 38.884 38.000 -0.360 0.000 1.410 91 I HN 0.255 nan 8.210 nan 0.000 0.505 92 E N 4.818 124.966 120.200 -0.086 0.000 2.285 92 E HA -0.128 4.218 4.350 -0.006 0.000 0.194 92 E C 0.925 177.481 176.600 -0.074 0.000 0.997 92 E CA 0.843 57.209 56.400 -0.056 0.000 0.845 92 E CB -0.102 29.589 29.700 -0.015 0.000 0.782 92 E HN 0.821 nan 8.360 nan 0.000 0.491 93 E N 1.462 121.604 120.200 -0.096 0.000 2.511 93 E HA -0.050 4.296 4.350 -0.006 0.000 0.196 93 E C 0.937 177.451 176.600 -0.143 0.000 1.066 93 E CA 0.170 56.486 56.400 -0.139 0.000 0.871 93 E CB -0.146 29.457 29.700 -0.162 0.000 0.863 93 E HN 0.148 nan 8.360 nan 0.000 0.520 94 V N 1.784 121.624 119.914 -0.124 0.000 2.352 94 V HA 0.045 4.161 4.120 -0.006 0.000 0.253 94 V C 1.201 177.232 176.094 -0.105 0.000 1.083 94 V CA -0.000 62.231 62.300 -0.115 0.000 0.993 94 V CB 0.521 32.275 31.823 -0.114 0.000 1.111 94 V HN 0.161 nan 8.190 nan 0.000 0.490 95 E N 4.430 124.570 120.200 -0.100 0.000 2.150 95 E HA 0.009 4.355 4.350 -0.006 0.000 0.193 95 E C 0.540 177.086 176.600 -0.091 0.000 0.985 95 E CA 0.853 57.204 56.400 -0.082 0.000 0.814 95 E CB 0.298 29.953 29.700 -0.074 0.000 0.752 95 E HN 0.754 nan 8.360 nan 0.000 0.466 96 S N -1.336 114.303 115.700 -0.102 0.000 2.541 96 S HA 0.432 4.899 4.470 -0.006 0.000 0.271 96 S C -1.751 172.705 174.600 -0.239 0.000 1.133 96 S CA -0.845 57.230 58.200 -0.209 0.000 0.876 96 S CB 1.996 65.111 63.200 -0.142 0.000 1.105 96 S HN 0.267 nan 8.310 nan 0.000 0.470 97 C N 3.670 122.704 119.300 -0.443 0.000 2.446 97 C HA 0.805 5.261 4.460 -0.006 0.000 0.329 97 C C -1.995 172.792 174.990 -0.339 0.000 1.166 97 C CA -0.432 58.425 59.018 -0.268 0.000 1.341 97 C CB -0.703 26.926 27.740 -0.185 0.000 1.970 97 C HN 0.883 nan 8.230 nan 0.000 0.452 98 Y N 3.504 123.890 120.300 0.143 0.000 2.477 98 Y HA 0.587 5.134 4.550 -0.005 0.000 0.347 98 Y C 0.588 176.638 175.900 0.250 0.000 0.981 98 Y CA -0.500 57.692 58.100 0.153 0.000 1.033 98 Y CB 2.054 40.577 38.460 0.104 0.000 1.245 98 Y HN 0.725 nan 8.280 nan 0.000 0.455 99 S N 1.114 117.030 115.700 0.360 0.000 2.616 99 S HA 0.868 5.335 4.470 -0.006 0.000 0.277 99 S C -0.827 173.800 174.600 0.045 0.000 1.234 99 S CA -0.611 57.655 58.200 0.109 0.000 1.028 99 S CB 1.898 65.092 63.200 -0.010 0.000 0.988 99 S HN 0.475 nan 8.310 nan 0.000 0.522 100 V N 0.126 119.995 119.914 -0.075 0.000 3.147 100 V HA 0.749 4.866 4.120 -0.006 0.000 0.306 100 V C -0.897 175.149 176.094 -0.080 0.000 1.209 100 V CA -0.683 61.588 62.300 -0.048 0.000 1.023 100 V CB 2.375 34.184 31.823 -0.024 0.000 1.059 100 V HN 1.255 nan 8.190 nan 0.000 0.435 101 A N 2.138 124.920 122.820 -0.063 0.000 2.412 101 A HA 0.882 5.198 4.320 -0.006 0.000 0.334 101 A C 0.317 177.866 177.584 -0.058 0.000 1.419 101 A CA 0.527 52.527 52.037 -0.061 0.000 0.930 101 A CB 0.271 19.242 19.000 -0.048 0.000 1.149 101 A HN 1.409 nan 8.150 nan 0.000 0.515 102 G N 0.474 109.239 108.800 -0.059 0.000 3.319 102 G HA2 0.302 4.258 3.960 -0.006 0.000 0.158 102 G HA3 0.302 4.258 3.960 -0.006 0.000 0.158 102 G C 0.326 175.199 174.900 -0.044 0.000 1.205 102 G CA 0.048 45.117 45.100 -0.051 0.000 1.252 102 G HN 0.379 nan 8.290 nan 0.000 0.668 103 E N 0.345 120.523 120.200 -0.038 0.000 2.190 103 E HA 0.125 4.471 4.350 -0.006 0.000 0.191 103 E C 0.109 176.694 176.600 -0.026 0.000 0.978 103 E CA 0.516 56.899 56.400 -0.028 0.000 0.839 103 E CB 0.316 30.004 29.700 -0.020 0.000 0.787 103 E HN 0.267 nan 8.360 nan 0.000 0.473 104 E N 0.520 120.704 120.200 -0.026 0.000 2.232 104 E HA 0.250 4.597 4.350 -0.006 0.000 0.265 104 E C 0.648 177.208 176.600 -0.066 0.000 1.001 104 E CA -0.312 56.078 56.400 -0.017 0.000 0.870 104 E CB 1.664 31.375 29.700 0.018 0.000 1.175 104 E HN -0.146 nan 8.360 nan 0.000 0.407 105 S N -0.075 115.566 115.700 -0.097 0.000 2.406 105 S HA 0.062 4.528 4.470 -0.006 0.000 0.224 105 S C -0.124 174.149 174.600 -0.545 0.000 1.030 105 S CA 0.818 58.814 58.200 -0.340 0.000 0.958 105 S CB 0.043 63.015 63.200 -0.380 0.000 0.811 105 S HN 0.379 nan 8.310 nan 0.000 0.489 106 Y N -0.701 119.626 120.300 0.045 0.000 2.609 106 Y HA 0.646 5.192 4.550 -0.006 0.000 0.342 106 Y C -0.588 175.366 175.900 0.090 0.000 1.058 106 Y CA -1.166 56.977 58.100 0.071 0.000 1.055 106 Y CB 1.348 39.845 38.460 0.061 0.000 1.292 106 Y HN -0.282 nan 8.280 nan 0.000 0.476 107 V N 3.295 123.409 119.914 0.332 0.000 2.588 107 V HA 0.498 4.614 4.120 -0.006 0.000 0.304 107 V C -0.719 175.588 176.094 0.354 0.000 1.042 107 V CA -0.863 61.611 62.300 0.290 0.000 0.877 107 V CB 1.830 33.785 31.823 0.220 0.000 0.996 107 V HN 0.524 nan 8.190 nan 0.000 0.425 108 L N 4.845 126.228 121.223 0.266 0.000 2.334 108 L HA 0.659 4.996 4.340 -0.006 0.000 0.273 108 L C -0.838 176.152 176.870 0.200 0.000 1.013 108 L CA -0.837 54.109 54.840 0.178 0.000 0.816 108 L CB 1.890 43.989 42.059 0.067 0.000 1.278 108 L HN 0.460 nan 8.230 nan 0.000 0.431 109 L N 2.888 124.179 121.223 0.114 0.000 2.322 109 L HA 0.756 5.093 4.340 -0.006 0.000 0.281 109 L C -0.952 175.861 176.870 -0.096 0.000 1.014 109 L CA -0.262 54.559 54.840 -0.031 0.000 0.815 109 L CB 1.867 43.912 42.059 -0.024 0.000 1.247 109 L HN 0.321 nan 8.230 nan 0.000 0.421 110 V N 5.577 125.398 119.914 -0.155 0.000 2.876 110 V HA 0.701 4.817 4.120 -0.006 0.000 0.312 110 V C -0.525 175.448 176.094 -0.202 0.000 1.085 110 V CA -0.646 61.563 62.300 -0.151 0.000 0.945 110 V CB 2.395 34.153 31.823 -0.110 0.000 1.017 110 V HN 0.851 nan 8.190 nan 0.000 0.428 111 R N 2.471 122.814 120.500 -0.263 0.000 2.744 111 R HA 0.922 5.258 4.340 -0.006 0.000 0.279 111 R C -1.802 174.248 176.300 -0.417 0.000 0.977 111 R CA -0.712 55.172 56.100 -0.360 0.000 0.906 111 R CB 2.597 32.598 30.300 -0.499 0.000 1.197 111 R HN 0.446 nan 8.270 nan 0.000 0.463 112 V N 0.272 120.032 119.914 -0.257 0.000 3.225 112 V HA 0.286 4.402 4.120 -0.006 0.000 0.293 112 V C 0.081 176.199 176.094 0.041 0.000 1.405 112 V CA -0.257 61.984 62.300 -0.098 0.000 1.038 112 V CB 2.155 33.926 31.823 -0.086 0.000 1.123 112 V HN 0.961 nan 8.190 nan 0.000 0.447 113 A N 2.054 124.915 122.820 0.068 0.000 1.897 113 A HA 0.357 4.674 4.320 -0.006 0.000 0.215 113 A C 0.834 178.439 177.584 0.034 0.000 1.181 113 A CA 1.580 53.662 52.037 0.075 0.000 0.620 113 A CB -0.177 18.855 19.000 0.054 0.000 0.821 113 A HN 1.729 nan 8.150 nan 0.000 0.443 114 S N -4.764 110.945 115.700 0.015 0.000 2.587 114 S HA 0.584 5.051 4.470 -0.006 0.000 0.269 114 S C 0.674 175.273 174.600 -0.002 0.000 1.154 114 S CA 0.129 58.333 58.200 0.006 0.000 0.824 114 S CB 0.871 64.075 63.200 0.006 0.000 1.118 114 S HN 1.248 nan 8.310 nan 0.000 0.462 115 A N 1.205 124.023 122.820 -0.003 0.000 1.958 115 A HA -0.154 4.162 4.320 -0.006 0.000 0.221 115 A C 2.129 179.711 177.584 -0.003 0.000 1.178 115 A CA 2.182 54.217 52.037 -0.004 0.000 0.642 115 A CB -0.890 18.109 19.000 -0.001 0.000 0.816 115 A HN 0.871 nan 8.150 nan 0.000 0.453 116 R N -0.797 119.703 120.500 -0.001 0.000 2.093 116 R HA 0.074 4.410 4.340 -0.006 0.000 0.224 116 R C 2.291 178.590 176.300 -0.002 0.000 1.101 116 R CA 1.239 57.338 56.100 -0.001 0.000 0.979 116 R CB -0.403 29.898 30.300 0.001 0.000 0.877 116 R HN 0.432 nan 8.270 nan 0.000 0.441 117 A N 0.708 123.527 122.820 -0.002 0.000 1.972 117 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 117 A C 1.959 179.535 177.584 -0.013 0.000 1.169 117 A CA 1.134 53.168 52.037 -0.004 0.000 0.635 117 A CB -0.535 18.466 19.000 0.000 0.000 0.810 117 A HN 0.363 nan 8.150 nan 0.000 0.446 118 L N 0.130 121.344 121.223 -0.015 0.000 2.083 118 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 118 L C 2.260 179.122 176.870 -0.014 0.000 1.083 118 L CA 2.568 57.396 54.840 -0.021 0.000 0.752 118 L CB -0.537 41.510 42.059 -0.020 0.000 0.899 118 L HN 0.630 nan 8.230 nan 0.000 0.433 119 E N -0.828 119.367 120.200 -0.008 0.000 2.077 119 E HA -0.276 4.071 4.350 -0.006 0.000 0.193 119 E C 1.746 178.343 176.600 -0.005 0.000 0.989 119 E CA 1.615 58.013 56.400 -0.004 0.000 0.800 119 E CB -0.100 29.599 29.700 -0.001 0.000 0.746 119 E HN 0.588 nan 8.360 nan 0.000 0.452 120 D N -0.201 120.196 120.400 -0.006 0.000 2.097 120 D HA -0.173 4.463 4.640 -0.006 0.000 0.195 120 D C 1.913 178.207 176.300 -0.011 0.000 0.989 120 D CA 1.100 55.096 54.000 -0.006 0.000 0.827 120 D CB -0.072 40.725 40.800 -0.005 0.000 0.966 120 D HN 0.172 nan 8.370 nan 0.000 0.456 121 L N 0.202 121.414 121.223 -0.018 0.000 2.083 121 L HA -0.095 4.241 4.340 -0.006 0.000 0.209 121 L C 1.834 178.689 176.870 -0.025 0.000 1.083 121 L CA 1.463 56.286 54.840 -0.029 0.000 0.752 121 L CB -0.339 41.695 42.059 -0.041 0.000 0.899 121 L HN 0.140 nan 8.230 nan 0.000 0.433 122 L N -0.876 120.337 121.223 -0.017 0.000 2.093 122 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 122 L C 2.636 179.502 176.870 -0.006 0.000 1.085 122 L CA 1.430 56.264 54.840 -0.010 0.000 0.755 122 L CB -0.624 41.434 42.059 -0.002 0.000 0.904 122 L HN 0.399 nan 8.230 nan 0.000 0.435 123 Q N 0.596 120.394 119.800 -0.004 0.000 2.079 123 Q HA -0.227 4.110 4.340 -0.006 0.000 0.200 123 Q C 2.232 178.232 176.000 -0.001 0.000 0.974 123 Q CA 1.605 57.408 55.803 -0.000 0.000 0.840 123 Q CB -0.147 28.592 28.738 0.001 0.000 0.898 123 Q HN 0.236 nan 8.270 nan 0.000 0.430 124 R N -0.435 120.062 120.500 -0.005 0.000 2.073 124 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 124 R C 2.228 178.519 176.300 -0.015 0.000 1.134 124 R CA 1.604 57.700 56.100 -0.006 0.000 0.952 124 R CB -0.340 29.953 30.300 -0.012 0.000 0.850 124 R HN 0.403 nan 8.270 nan 0.000 0.433 125 I N 0.489 121.043 120.570 -0.027 0.000 2.163 125 I HA -0.327 3.839 4.170 -0.006 0.000 0.243 125 I C 2.534 178.643 176.117 -0.013 0.000 1.085 125 I CA 1.495 62.776 61.300 -0.032 0.000 1.347 125 I CB -0.217 37.763 38.000 -0.034 0.000 1.044 125 I HN 0.193 nan 8.210 nan 0.000 0.408 126 R N 0.061 120.559 120.500 -0.003 0.000 2.091 126 R HA -0.175 4.161 4.340 -0.006 0.000 0.238 126 R C 2.388 178.693 176.300 0.008 0.000 1.136 126 R CA 2.193 58.297 56.100 0.006 0.000 0.959 126 R CB -0.829 29.477 30.300 0.009 0.000 0.856 126 R HN 0.544 nan 8.270 nan 0.000 0.437 127 T N -2.487 112.072 114.554 0.008 0.000 2.937 127 T HA -0.097 4.249 4.350 -0.006 0.000 0.260 127 T C 2.067 176.777 174.700 0.018 0.000 1.051 127 T CA 1.470 63.578 62.100 0.013 0.000 1.141 127 T CB -0.286 68.589 68.868 0.013 0.000 0.879 127 T HN 0.251 nan 8.240 nan 0.000 0.459 128 T N 1.730 116.296 114.554 0.021 0.000 2.701 128 T HA 0.284 4.631 4.350 -0.006 0.000 0.263 128 T C 1.114 175.828 174.700 0.024 0.000 1.040 128 T CA 0.880 63.001 62.100 0.036 0.000 1.147 128 T CB -0.873 68.041 68.868 0.077 0.000 0.865 128 T HN 0.658 nan 8.240 nan 0.000 0.426 129 A N 1.593 124.414 122.820 0.002 0.000 2.257 129 A HA 0.503 4.820 4.320 -0.006 0.000 0.290 129 A C 0.411 178.000 177.584 0.008 0.000 1.201 129 A CA -0.455 51.578 52.037 -0.006 0.000 0.863 129 A CB 0.129 19.109 19.000 -0.033 0.000 1.256 129 A HN 0.679 nan 8.150 nan 0.000 0.506 130 N N -0.074 118.636 118.700 0.017 0.000 2.898 130 N HA 0.372 5.108 4.740 -0.006 0.000 0.245 130 N C -1.043 174.484 175.510 0.029 0.000 1.185 130 N CA -0.168 52.895 53.050 0.021 0.000 0.879 130 N CB 0.704 39.203 38.487 0.019 0.000 1.157 130 N HN 0.631 nan 8.380 nan 0.000 0.503 131 V N 0.391 120.322 119.914 0.028 0.000 2.960 131 V HA 0.705 4.821 4.120 -0.006 0.000 0.315 131 V C 0.009 176.123 176.094 0.034 0.000 1.087 131 V CA -1.252 61.072 62.300 0.040 0.000 0.982 131 V CB 1.617 33.470 31.823 0.050 0.000 1.039 131 V HN 0.549 nan 8.190 nan 0.000 0.437 132 R N 1.133 121.656 120.500 0.039 0.000 2.500 132 R HA 0.774 5.110 4.340 -0.006 0.000 0.275 132 R C -0.144 176.179 176.300 0.039 0.000 1.051 132 R CA 0.234 56.353 56.100 0.033 0.000 1.088 132 R CB 1.303 31.620 30.300 0.028 0.000 1.063 132 R HN 1.003 nan 8.270 nan 0.000 0.511 133 T N -0.435 114.139 114.554 0.032 0.000 2.887 133 T HA 0.483 4.829 4.350 -0.006 0.000 0.288 133 T C -0.564 174.158 174.700 0.036 0.000 1.021 133 T CA -1.144 60.978 62.100 0.037 0.000 1.000 133 T CB 1.564 70.449 68.868 0.029 0.000 1.034 133 T HN 0.799 nan 8.240 nan 0.000 0.467 134 R N 1.532 122.059 120.500 0.044 0.000 2.510 134 R HA 0.566 4.902 4.340 -0.006 0.000 0.294 134 R C -1.108 175.225 176.300 0.055 0.000 1.056 134 R CA -0.458 55.667 56.100 0.041 0.000 0.918 134 R CB 1.395 31.715 30.300 0.034 0.000 1.187 134 R HN 0.945 nan 8.270 nan 0.000 0.437 135 S N 1.871 117.602 115.700 0.052 0.000 2.532 135 S HA 0.590 5.057 4.470 -0.006 0.000 0.301 135 S C -0.719 173.927 174.600 0.076 0.000 1.083 135 S CA -0.673 57.569 58.200 0.069 0.000 1.025 135 S CB 2.150 65.378 63.200 0.047 0.000 1.056 135 S HN 0.473 nan 8.310 nan 0.000 0.494 136 T N 2.702 117.329 114.554 0.120 0.000 2.815 136 T HA 0.441 4.787 4.350 -0.006 0.000 0.289 136 T C -0.281 174.501 174.700 0.137 0.000 1.000 136 T CA -0.314 61.867 62.100 0.134 0.000 0.958 136 T CB 0.328 69.304 68.868 0.180 0.000 0.944 136 T HN 0.590 nan 8.240 nan 0.000 0.442 137 I N 3.491 124.109 120.570 0.079 0.000 2.496 137 I HA 0.234 4.400 4.170 -0.006 0.000 0.285 137 I C 0.340 176.487 176.117 0.051 0.000 1.080 137 I CA -0.146 61.178 61.300 0.041 0.000 1.404 137 I CB 0.535 38.547 38.000 0.019 0.000 1.403 137 I HN 0.531 nan 8.210 nan 0.000 0.539 138 I N 7.265 127.836 120.570 0.001 0.000 2.371 138 I HA 0.085 4.252 4.170 -0.006 0.000 0.290 138 I C 0.960 177.072 176.117 -0.007 0.000 1.028 138 I CA -0.052 61.250 61.300 0.003 0.000 1.345 138 I CB 0.882 38.827 38.000 -0.093 0.000 1.407 138 I HN 0.634 nan 8.210 nan 0.000 0.501 139 L N 4.994 126.226 121.223 0.016 0.000 2.202 139 L HA 0.162 4.498 4.340 -0.006 0.000 0.205 139 L C 0.384 177.221 176.870 -0.054 0.000 1.083 139 L CA 0.614 55.453 54.840 -0.002 0.000 0.790 139 L CB -0.150 41.926 42.059 0.029 0.000 0.942 139 L HN 0.643 nan 8.230 nan 0.000 0.452 140 N N -1.586 117.066 118.700 -0.079 0.000 2.635 140 N HA 0.134 4.871 4.740 -0.006 0.000 0.260 140 N C -1.255 174.100 175.510 -0.259 0.000 1.078 140 N CA -0.251 52.657 53.050 -0.237 0.000 1.012 140 N CB 1.600 39.837 38.487 -0.417 0.000 1.677 140 N HN -0.272 nan 8.380 nan 0.000 0.514 141 T N 3.805 118.199 114.554 -0.267 0.000 2.727 141 T HA 0.303 4.649 4.350 -0.006 0.000 0.298 141 T C 0.842 175.374 174.700 -0.280 0.000 0.942 141 T CA -0.083 61.913 62.100 -0.173 0.000 0.997 141 T CB 0.041 68.856 68.868 -0.088 0.000 0.917 141 T HN 0.373 nan 8.240 nan 0.000 0.487 142 F N 1.812 121.669 119.950 -0.153 0.000 2.270 142 F HA 0.209 4.731 4.527 -0.008 0.000 0.295 142 F C 0.446 176.260 175.800 0.024 0.000 1.087 142 F CA 0.108 58.038 58.000 -0.116 0.000 1.365 142 F CB 0.151 39.012 39.000 -0.232 0.000 1.056 142 F HN 0.626 nan 8.300 nan 0.000 0.506 143 Y N -3.430 116.985 120.300 0.192 0.000 2.604 143 Y HA 0.563 5.111 4.550 -0.004 0.000 0.331 143 Y C -0.535 175.426 175.900 0.103 0.000 1.158 143 Y CA -1.996 56.173 58.100 0.116 0.000 1.056 143 Y CB 0.868 39.392 38.460 0.107 0.000 1.330 143 Y HN -0.283 nan 8.280 nan 0.000 0.457 144 S N 0.043 115.896 115.700 0.254 0.000 2.618 144 S HA 0.433 4.900 4.470 -0.006 0.000 0.277 144 S C -1.654 173.044 174.600 0.164 0.000 1.138 144 S CA -0.543 57.754 58.200 0.160 0.000 0.844 144 S CB 0.740 64.000 63.200 0.101 0.000 1.127 144 S HN 0.935 nan 8.310 nan 0.000 0.474 145 D N 1.607 122.089 120.400 0.136 0.000 5.309 145 D HA -0.207 4.430 4.640 -0.006 0.000 0.182 145 D C 0.420 176.789 176.300 0.114 0.000 1.247 145 D CA 0.659 54.732 54.000 0.121 0.000 0.736 145 D CB -1.019 39.839 40.800 0.096 0.000 1.212 145 D HN 0.583 nan 8.370 nan 0.000 0.637 146 R N 1.046 121.626 120.500 0.132 0.000 2.408 146 R HA 0.156 4.492 4.340 -0.006 0.000 0.308 146 R C -0.571 175.789 176.300 0.100 0.000 1.210 146 R CA -0.671 55.488 56.100 0.098 0.000 1.115 146 R CB 0.412 30.753 30.300 0.069 0.000 1.127 146 R HN 0.309 nan 8.270 nan 0.000 0.523 147 Q N 2.569 122.424 119.800 0.091 0.000 2.300 147 Q HA -0.043 4.293 4.340 -0.006 0.000 0.280 147 Q C -0.632 175.445 176.000 0.127 0.000 1.033 147 Q CA 0.334 56.194 55.803 0.095 0.000 0.903 147 Q CB 0.567 29.341 28.738 0.060 0.000 1.195 147 Q HN 0.515 nan 8.270 nan 0.000 0.386 148 H N 2.416 121.499 119.070 0.022 0.000 2.488 148 H HA 0.423 4.976 4.556 -0.006 0.000 0.322 148 H C -1.411 173.924 175.328 0.012 0.000 1.078 148 H CA -0.877 55.179 56.048 0.014 0.000 1.260 148 H CB 0.439 30.209 29.762 0.014 0.000 1.425 148 H HN 0.439 nan 8.280 nan 0.000 0.471 149 I N 8.140 128.482 120.570 -0.381 0.000 2.390 149 I HA 0.289 4.455 4.170 -0.006 0.000 0.283 149 I C -1.848 173.983 176.117 -0.476 0.000 1.016 149 I CA -1.714 59.367 61.300 -0.365 0.000 1.151 149 I CB 1.124 39.040 38.000 -0.139 0.000 1.293 149 I HN 0.637 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 62.935 63.100 -0.275 0.000 0.800 150 P CB 0.000 31.617 31.700 -0.139 0.000 0.726