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 3he1_1_B DATA FIRST_RESID 4 DATA SEQUENCE PAYXSITGTK QGLITAGAFT EDSVGNTYQE GHEDQVXVQG FNHEVIIXXX DATA SEQUENCE XXXXXXXGQR VHKPVVITKV FDKASPLLLA ALTSGERLTK VEIQWYRTSA DATA SEQUENCE AGTQEHYYTT VLEDAIIVDI KDYXXXXXXX XXXXXTHLED VHFTYRKITW DATA SEQUENCE THEVSGTSGS DDWR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.154 177.300 -0.243 0.000 1.155 4 P CA 0.000 62.990 63.100 -0.184 0.000 0.800 4 P CB 0.000 31.530 31.700 -0.283 0.000 0.726 5 A N 0.293 122.776 122.820 -0.562 0.000 2.515 5 A HA 0.875 5.196 4.320 0.000 0.000 0.296 5 A C -1.696 175.340 177.584 -0.913 0.000 1.094 5 A CA -0.649 51.026 52.037 -0.603 0.000 0.718 5 A CB 1.478 19.992 19.000 -0.809 0.000 1.307 5 A HN 0.460 nan 8.150 nan 0.000 0.408 9 I N 2.308 122.867 120.570 -0.017 0.000 2.468 9 I HA 0.418 4.588 4.170 0.000 0.000 0.285 9 I C -0.672 175.445 176.117 -0.000 0.000 1.039 9 I CA -0.458 60.832 61.300 -0.016 0.000 1.074 9 I CB 2.488 40.509 38.000 0.036 0.000 1.228 9 I HN 0.745 nan 8.210 nan 0.000 0.436 10 T N 4.232 118.778 114.554 -0.014 0.000 2.758 10 T HA 0.591 4.941 4.350 0.000 0.000 0.285 10 T C 0.291 174.992 174.700 0.001 0.000 0.981 10 T CA -0.649 61.448 62.100 -0.005 0.000 0.965 10 T CB 1.619 70.479 68.868 -0.014 0.000 0.927 10 T HN 0.729 nan 8.240 nan 0.000 0.448 11 G N 0.978 109.785 108.800 0.011 0.000 2.471 11 G HA2 0.475 4.435 3.960 0.000 0.000 0.332 11 G HA3 0.475 4.435 3.960 0.000 0.000 0.332 11 G C 1.094 175.999 174.900 0.007 0.000 1.176 11 G CA -0.559 44.550 45.100 0.015 0.000 0.949 11 G HN 0.684 nan 8.290 nan 0.000 0.488 12 T N -1.620 112.937 114.554 0.006 0.000 2.867 12 T HA -0.104 4.246 4.350 0.000 0.000 0.268 12 T C 1.860 176.561 174.700 0.001 0.000 1.057 12 T CA 1.531 63.632 62.100 0.002 0.000 1.136 12 T CB -0.021 68.847 68.868 -0.000 0.000 0.874 12 T HN 0.461 nan 8.240 nan 0.000 0.466 13 K N 0.634 121.036 120.400 0.003 0.000 2.141 13 K HA 0.091 4.411 4.320 0.000 0.000 0.202 13 K C 2.393 178.994 176.600 0.002 0.000 1.045 13 K CA 0.554 56.842 56.287 0.002 0.000 0.971 13 K CB 0.079 32.580 32.500 0.001 0.000 0.795 13 K HN 0.405 nan 8.250 nan 0.000 0.459 14 Q N -0.198 119.605 119.800 0.005 0.000 2.402 14 Q HA 0.132 4.472 4.340 0.000 0.000 0.206 14 Q C 0.809 176.812 176.000 0.006 0.000 0.919 14 Q CA 0.363 56.169 55.803 0.006 0.000 0.923 14 Q CB 0.823 29.566 28.738 0.009 0.000 1.048 14 Q HN 0.497 nan 8.270 nan 0.000 0.515 15 G N 1.739 110.542 108.800 0.005 0.000 2.512 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 15 G C -0.536 174.369 174.900 0.007 0.000 1.199 15 G CA -0.264 44.838 45.100 0.004 0.000 0.941 15 G HN 0.242 nan 8.290 nan 0.000 0.569 16 L N 2.194 123.421 121.223 0.007 0.000 2.505 16 L HA 0.471 4.811 4.340 0.000 0.000 0.279 16 L C 1.804 178.684 176.870 0.018 0.000 1.211 16 L CA 0.501 55.347 54.840 0.010 0.000 1.059 16 L CB -0.600 41.464 42.059 0.010 0.000 1.340 16 L HN 0.481 nan 8.230 nan 0.000 0.447 17 I N 1.626 122.209 120.570 0.022 0.000 2.423 17 I HA -0.253 3.917 4.170 0.000 0.000 0.254 17 I C 1.627 177.765 176.117 0.036 0.000 1.151 17 I CA 1.703 63.020 61.300 0.029 0.000 1.421 17 I CB -0.363 37.661 38.000 0.039 0.000 1.079 17 I HN 0.767 nan 8.210 nan 0.000 0.431 18 T N -1.427 113.150 114.554 0.038 0.000 3.163 18 T HA 0.464 4.814 4.350 0.000 0.000 0.252 18 T C 0.698 175.432 174.700 0.056 0.000 1.056 18 T CA -0.207 61.924 62.100 0.052 0.000 0.947 18 T CB -0.297 68.601 68.868 0.050 0.000 1.016 18 T HN 0.204 nan 8.240 nan 0.000 0.554 19 A N 0.964 123.808 122.820 0.041 0.000 2.520 19 A HA 0.529 4.849 4.320 0.000 0.000 0.245 19 A C 1.694 179.305 177.584 0.045 0.000 1.072 19 A CA 0.167 52.227 52.037 0.038 0.000 0.761 19 A CB -1.052 17.962 19.000 0.023 0.000 1.004 19 A HN 1.386 nan 8.150 nan 0.000 0.499 20 G N 0.967 109.799 108.800 0.053 0.000 2.233 20 G HA2 -0.039 3.921 3.960 0.000 0.000 0.270 20 G HA3 -0.039 3.921 3.960 0.000 0.000 0.270 20 G C 0.896 175.844 174.900 0.079 0.000 1.011 20 G CA 0.907 46.038 45.100 0.051 0.000 0.762 20 G HN 2.016 nan 8.290 nan 0.000 0.511 21 A N -1.182 121.712 122.820 0.123 0.000 2.178 21 A HA 0.576 4.896 4.320 0.000 0.000 0.211 21 A C 0.870 178.628 177.584 0.291 0.000 1.157 21 A CA 0.992 53.125 52.037 0.160 0.000 0.780 21 A CB 0.160 19.241 19.000 0.136 0.000 0.828 21 A HN 1.010 nan 8.150 nan 0.000 0.476 22 F N 1.837 121.854 119.950 0.111 0.000 2.471 22 F HA 0.374 4.901 4.527 0.000 0.000 0.318 22 F C 0.378 176.335 175.800 0.261 0.000 1.308 22 F CA -0.447 57.658 58.000 0.175 0.000 1.162 22 F CB 0.415 39.525 39.000 0.184 0.000 1.383 22 F HN 0.105 nan 8.300 nan 0.000 0.552 23 T N -2.291 112.280 114.554 0.028 0.000 2.831 23 T HA 0.392 4.742 4.350 0.000 0.000 0.287 23 T C 1.008 175.505 174.700 -0.338 0.000 1.070 23 T CA -0.658 61.326 62.100 -0.194 0.000 1.010 23 T CB 1.741 70.509 68.868 -0.166 0.000 1.264 23 T HN 0.242 nan 8.240 nan 0.000 0.532 24 E N 0.385 120.202 120.200 -0.639 0.000 2.038 24 E HA -0.175 4.175 4.350 0.000 0.000 0.195 24 E C 1.431 177.927 176.600 -0.173 0.000 1.000 24 E CA 1.558 57.734 56.400 -0.373 0.000 0.803 24 E CB -0.195 29.270 29.700 -0.391 0.000 0.750 24 E HN 0.611 nan 8.360 nan 0.000 0.448 25 D N -0.044 120.263 120.400 -0.155 0.000 2.158 25 D HA -0.158 4.482 4.640 0.000 0.000 0.197 25 D C 1.997 178.278 176.300 -0.031 0.000 0.995 25 D CA 1.153 55.107 54.000 -0.077 0.000 0.846 25 D CB -0.307 40.453 40.800 -0.066 0.000 0.941 25 D HN -0.008 nan 8.370 nan 0.000 0.456 26 S N -0.667 115.020 115.700 -0.022 0.000 2.348 26 S HA -0.070 4.400 4.470 0.000 0.000 0.219 26 S C 1.608 176.247 174.600 0.065 0.000 1.033 26 S CA 1.321 59.543 58.200 0.037 0.000 0.974 26 S CB 0.126 63.370 63.200 0.074 0.000 0.868 26 S HN 0.138 nan 8.310 nan 0.000 0.459 27 V N -1.610 118.332 119.914 0.047 0.000 3.253 27 V HA 0.651 4.771 4.120 0.000 0.000 0.320 27 V C 1.138 177.254 176.094 0.036 0.000 1.442 27 V CA 0.089 62.435 62.300 0.076 0.000 1.097 27 V CB -0.746 31.163 31.823 0.144 0.000 1.008 27 V HN 0.617 nan 8.190 nan 0.000 0.463 28 G N 2.192 110.995 108.800 0.006 0.000 2.591 28 G HA2 -0.483 3.477 3.960 0.000 0.000 0.298 28 G HA3 -0.483 3.477 3.960 0.000 0.000 0.298 28 G C 0.949 175.856 174.900 0.011 0.000 1.195 28 G CA 1.060 46.160 45.100 0.001 0.000 0.989 28 G HN 0.586 nan 8.290 nan 0.000 0.551 29 N N 0.588 119.298 118.700 0.016 0.000 2.309 29 N HA -0.119 4.621 4.740 0.000 0.000 0.182 29 N C 2.374 177.903 175.510 0.030 0.000 1.018 29 N CA 2.079 55.143 53.050 0.024 0.000 0.876 29 N CB -0.189 38.306 38.487 0.013 0.000 0.972 29 N HN 0.834 nan 8.380 nan 0.000 0.434 30 T N -2.019 112.552 114.554 0.029 0.000 3.163 30 T HA -0.147 4.203 4.350 0.000 0.000 0.260 30 T C 0.657 175.335 174.700 -0.036 0.000 1.156 30 T CA -0.181 61.944 62.100 0.041 0.000 1.072 30 T CB -0.620 68.308 68.868 0.099 0.000 0.937 30 T HN 0.241 nan 8.240 nan 0.000 0.528 31 Y N 2.322 122.472 120.300 -0.250 0.000 2.805 31 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 31 Y C 0.179 175.878 175.900 -0.335 0.000 1.252 31 Y CA -0.370 57.428 58.100 -0.503 0.000 1.515 31 Y CB 0.247 38.501 38.460 -0.343 0.000 1.305 31 Y HN 0.317 nan 8.280 nan 0.000 0.600 32 Q N 5.339 124.405 119.800 -1.223 0.000 2.309 32 Q HA 0.187 4.527 4.340 0.000 0.000 0.254 32 Q C -1.187 174.320 176.000 -0.822 0.000 0.938 32 Q CA -0.826 54.510 55.803 -0.777 0.000 0.789 32 Q CB 1.148 29.865 28.738 -0.036 0.000 1.313 32 Q HN 0.832 nan 8.270 nan 0.000 0.438 33 E N 1.498 121.138 120.200 -0.934 0.000 2.436 33 E HA 0.278 4.628 4.350 0.000 0.000 0.262 33 E C 0.583 177.046 176.600 -0.228 0.000 1.063 33 E CA 0.723 56.887 56.400 -0.393 0.000 0.944 33 E CB 0.523 30.141 29.700 -0.136 0.000 0.950 33 E HN 0.800 nan 8.360 nan 0.000 0.444 34 G N 1.800 110.478 108.800 -0.204 0.000 2.255 34 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 34 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 34 G C 0.198 174.631 174.900 -0.779 0.000 0.998 34 G CA 0.100 44.925 45.100 -0.458 0.000 0.656 34 G HN 0.678 nan 8.290 nan 0.000 0.490 35 H N 0.132 119.121 119.070 -0.135 0.000 2.924 35 H HA 0.313 4.869 4.556 0.000 0.000 0.229 35 H C 1.229 176.583 175.328 0.044 0.000 1.345 35 H CA 0.093 56.007 56.048 -0.223 0.000 1.044 35 H CB 0.672 29.937 29.762 -0.830 0.000 2.221 35 H HN 0.373 nan 8.280 nan 0.000 0.574 36 E N 0.585 120.868 120.200 0.140 0.000 2.118 36 E HA -0.118 4.232 4.350 0.000 0.000 0.195 36 E C 0.610 177.305 176.600 0.158 0.000 0.992 36 E CA 1.167 57.677 56.400 0.184 0.000 0.804 36 E CB 0.231 29.995 29.700 0.107 0.000 0.741 36 E HN 0.318 nan 8.360 nan 0.000 0.458 37 D N 0.183 120.644 120.400 0.101 0.000 2.460 37 D HA 0.083 4.723 4.640 0.000 0.000 0.229 37 D C -0.471 175.877 176.300 0.080 0.000 1.170 37 D CA 0.165 54.212 54.000 0.079 0.000 0.827 37 D CB 0.195 41.020 40.800 0.042 0.000 0.973 37 D HN 0.193 nan 8.370 nan 0.000 0.496 38 Q N 0.206 120.075 119.800 0.115 0.000 2.347 38 Q HA 0.427 4.767 4.340 0.000 0.000 0.271 38 Q C 0.018 176.083 176.000 0.108 0.000 1.064 38 Q CA -0.884 54.971 55.803 0.087 0.000 0.800 38 Q CB 3.013 31.786 28.738 0.058 0.000 1.304 38 Q HN -0.041 nan 8.270 nan 0.000 0.438 42 Q N 2.090 121.812 119.800 -0.130 0.000 2.135 42 Q HA 0.422 4.762 4.340 0.000 0.000 0.222 42 Q C 0.518 176.527 176.000 0.015 0.000 0.808 42 Q CA 0.540 56.296 55.803 -0.077 0.000 1.049 42 Q CB 2.340 31.039 28.738 -0.066 0.000 1.168 42 Q HN 1.004 nan 8.270 nan 0.000 0.483 43 G N 0.675 109.507 108.800 0.054 0.000 2.760 43 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 43 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 43 G C -2.087 172.950 174.900 0.228 0.000 1.427 43 G CA -0.380 44.801 45.100 0.135 0.000 1.109 43 G HN 0.022 nan 8.290 nan 0.000 0.553 44 F N 1.722 121.736 119.950 0.107 0.000 2.591 44 F HA 0.716 5.243 4.527 0.000 0.000 0.309 44 F C -1.131 174.779 175.800 0.184 0.000 1.098 44 F CA -1.015 57.083 58.000 0.164 0.000 0.937 44 F CB 2.328 41.502 39.000 0.291 0.000 1.250 44 F HN 0.411 nan 8.300 nan 0.000 0.447 45 N N 3.808 122.070 118.700 -0.730 0.000 2.369 45 N HA 0.255 4.995 4.740 0.000 0.000 0.287 45 N C -2.126 173.018 175.510 -0.611 0.000 1.067 45 N CA -0.587 52.163 53.050 -0.499 0.000 0.888 45 N CB 2.289 40.655 38.487 -0.202 0.000 1.616 45 N HN 0.835 nan 8.380 nan 0.000 0.482 46 H N 0.881 119.701 119.070 -0.416 0.000 3.068 46 H HA 0.221 4.777 4.556 0.000 0.000 0.342 46 H C -1.889 173.452 175.328 0.023 0.000 1.284 46 H CA -0.393 55.574 56.048 -0.135 0.000 1.181 46 H CB 2.546 32.332 29.762 0.039 0.000 1.898 46 H HN 0.689 nan 8.280 nan 0.000 0.540 47 E N 3.830 123.670 120.200 -0.601 0.000 2.335 47 E HA 0.429 4.779 4.350 0.000 0.000 0.280 47 E C -2.018 174.280 176.600 -0.504 0.000 0.918 47 E CA -0.727 55.404 56.400 -0.449 0.000 0.765 47 E CB 2.658 32.239 29.700 -0.199 0.000 1.218 47 E HN 0.253 nan 8.360 nan 0.000 0.425 48 V N 5.131 124.809 119.914 -0.394 0.000 2.555 48 V HA 0.611 4.732 4.120 0.000 0.000 0.302 48 V C -0.211 175.748 176.094 -0.224 0.000 1.038 48 V CA -0.740 61.353 62.300 -0.346 0.000 0.887 48 V CB 1.601 33.200 31.823 -0.375 0.000 0.991 48 V HN 0.739 nan 8.190 nan 0.000 0.434 49 I N 4.169 124.630 120.570 -0.181 0.000 2.686 49 I HA 0.528 4.698 4.170 0.000 0.000 0.295 49 I C -0.512 175.551 176.117 -0.091 0.000 1.114 49 I CA -0.631 60.596 61.300 -0.121 0.000 1.038 49 I CB 1.520 39.461 38.000 -0.097 0.000 1.238 49 I HN 0.419 nan 8.210 nan 0.000 0.420 62 Q N 1.163 120.967 119.800 0.008 0.000 2.257 62 Q HA 0.693 5.033 4.340 0.000 0.000 0.262 62 Q C 0.776 176.783 176.000 0.011 0.000 0.997 62 Q CA -1.016 54.796 55.803 0.015 0.000 0.873 62 Q CB 1.518 30.270 28.738 0.023 0.000 1.312 62 Q HN 0.714 nan 8.270 nan 0.000 0.450 63 R N 1.646 122.159 120.500 0.022 0.000 2.643 63 R HA 0.257 4.597 4.340 0.000 0.000 0.270 63 R C -0.884 175.429 176.300 0.022 0.000 1.061 63 R CA -0.051 56.057 56.100 0.014 0.000 1.107 63 R CB -0.567 29.752 30.300 0.030 0.000 0.999 63 R HN 0.425 nan 8.270 nan 0.000 0.460 64 V N -0.324 119.571 119.914 -0.033 0.000 2.815 64 V HA 0.559 4.679 4.120 0.000 0.000 0.314 64 V C -0.014 175.983 176.094 -0.161 0.000 1.064 64 V CA -0.960 61.289 62.300 -0.085 0.000 0.952 64 V CB 1.805 33.567 31.823 -0.102 0.000 1.020 64 V HN 0.835 nan 8.190 nan 0.000 0.439 65 H N 1.308 119.995 119.070 -0.639 0.000 2.502 65 H HA 0.641 5.197 4.556 0.000 0.000 0.338 65 H C -0.864 174.016 175.328 -0.748 0.000 1.155 65 H CA -0.870 54.738 56.048 -0.733 0.000 1.237 65 H CB 2.328 31.447 29.762 -1.072 0.000 1.534 65 H HN 0.520 nan 8.280 nan 0.000 0.523 66 K N 1.428 121.704 120.400 -0.206 0.000 2.238 66 K HA 0.377 4.697 4.320 0.000 0.000 0.239 66 K C -2.580 174.321 176.600 0.502 0.000 0.987 66 K CA -2.473 53.856 56.287 0.070 0.000 0.857 66 K CB 0.926 33.455 32.500 0.048 0.000 1.154 66 K HN 0.328 nan 8.250 nan 0.000 0.439 67 P HA 0.123 nan 4.420 nan 0.000 0.275 67 P C -0.747 176.874 177.300 0.535 0.000 1.228 67 P CA -0.505 62.986 63.100 0.650 0.000 0.786 67 P CB 0.624 32.597 31.700 0.454 0.000 0.927 68 V N 4.068 124.272 119.914 0.484 0.000 2.488 68 V HA 0.091 4.211 4.120 0.000 0.000 0.277 68 V C 0.292 176.482 176.094 0.161 0.000 1.046 68 V CA 0.001 62.428 62.300 0.211 0.000 0.986 68 V CB 0.956 32.869 31.823 0.150 0.000 0.989 68 V HN 0.226 nan 8.190 nan 0.000 0.475 69 V N 7.053 126.895 119.914 -0.120 0.000 2.435 69 V HA 0.591 4.712 4.120 0.000 0.000 0.290 69 V C -0.232 175.841 176.094 -0.035 0.000 1.030 69 V CA -0.585 61.594 62.300 -0.201 0.000 0.881 69 V CB 1.449 33.007 31.823 -0.441 0.000 0.983 69 V HN 0.809 nan 8.190 nan 0.000 0.445 70 I N 1.478 122.129 120.570 0.135 0.000 2.689 70 I HA 0.835 5.006 4.170 0.000 0.000 0.299 70 I C -0.175 176.036 176.117 0.157 0.000 1.059 70 I CA -0.386 61.041 61.300 0.212 0.000 1.055 70 I CB 2.369 40.551 38.000 0.302 0.000 1.243 70 I HN 0.439 nan 8.210 nan 0.000 0.425 71 T N 4.558 119.195 114.554 0.137 0.000 2.797 71 T HA 0.679 5.029 4.350 0.000 0.000 0.279 71 T C -0.445 174.299 174.700 0.074 0.000 0.991 71 T CA -0.824 61.352 62.100 0.126 0.000 0.979 71 T CB 1.142 70.095 68.868 0.142 0.000 0.943 71 T HN 0.818 nan 8.240 nan 0.000 0.444 72 K N 0.336 120.779 120.400 0.072 0.000 2.409 72 K HA 0.846 5.166 4.320 0.000 0.000 0.252 72 K C -0.443 176.199 176.600 0.070 0.000 1.036 72 K CA -1.151 55.166 56.287 0.049 0.000 0.871 72 K CB 1.115 33.650 32.500 0.059 0.000 1.374 72 K HN 0.366 nan 8.250 nan 0.000 0.459 73 V N -1.993 117.976 119.914 0.090 0.000 3.134 73 V HA 0.472 4.592 4.120 0.000 0.000 0.313 73 V C -0.270 175.999 176.094 0.292 0.000 1.069 73 V CA -0.984 61.404 62.300 0.145 0.000 1.048 73 V CB 0.072 31.956 31.823 0.102 0.000 1.119 73 V HN 0.549 nan 8.190 nan 0.000 0.461 74 F N 2.901 122.873 119.950 0.036 0.000 2.578 74 F HA 0.495 5.022 4.527 0.000 0.000 0.376 74 F C 0.480 176.320 175.800 0.067 0.000 1.085 74 F CA -0.049 57.981 58.000 0.050 0.000 1.260 74 F CB -0.285 38.754 39.000 0.066 0.000 1.095 74 F HN 1.045 nan 8.300 nan 0.000 0.573 75 D N 0.242 120.742 120.400 0.167 0.000 2.838 75 D HA 0.171 4.811 4.640 0.000 0.000 0.334 75 D C 0.466 176.806 176.300 0.067 0.000 1.315 75 D CA -0.804 53.275 54.000 0.131 0.000 0.917 75 D CB 0.567 41.460 40.800 0.155 0.000 1.435 75 D HN 0.257 nan 8.370 nan 0.000 0.517 76 K N -0.432 120.009 120.400 0.068 0.000 2.152 76 K HA -0.122 4.198 4.320 0.000 0.000 0.206 76 K C 1.720 178.335 176.600 0.025 0.000 1.048 76 K CA 1.593 57.904 56.287 0.040 0.000 0.933 76 K CB -0.503 32.023 32.500 0.043 0.000 0.721 76 K HN 0.426 nan 8.250 nan 0.000 0.447 77 A N 0.413 123.256 122.820 0.038 0.000 2.067 77 A HA -0.076 4.244 4.320 0.000 0.000 0.219 77 A C 2.095 179.674 177.584 -0.007 0.000 1.158 77 A CA 1.570 53.624 52.037 0.027 0.000 0.661 77 A CB -0.397 18.634 19.000 0.051 0.000 0.801 77 A HN 0.356 nan 8.150 nan 0.000 0.452 78 S N 0.443 116.119 115.700 -0.039 0.000 2.351 78 S HA -0.100 4.370 4.470 0.000 0.000 0.220 78 S C -0.293 174.235 174.600 -0.120 0.000 1.035 78 S CA 1.922 60.051 58.200 -0.118 0.000 1.031 78 S CB -1.020 62.029 63.200 -0.251 0.000 0.928 78 S HN 0.481 nan 8.310 nan 0.000 0.433 79 P HA -0.006 nan 4.420 nan 0.000 0.220 79 P C 1.198 178.467 177.300 -0.053 0.000 1.148 79 P CA 0.815 63.865 63.100 -0.084 0.000 0.803 79 P CB -0.136 31.526 31.700 -0.062 0.000 0.782 80 L N -1.629 119.574 121.223 -0.033 0.000 2.056 80 L HA -0.121 4.219 4.340 0.000 0.000 0.207 80 L C 2.469 179.331 176.870 -0.013 0.000 1.078 80 L CA 1.254 56.085 54.840 -0.015 0.000 0.749 80 L CB -1.136 40.923 42.059 0.001 0.000 0.901 80 L HN -0.019 nan 8.230 nan 0.000 0.433 81 L N -0.120 121.094 121.223 -0.016 0.000 2.012 81 L HA -0.252 4.088 4.340 0.000 0.000 0.210 81 L C 2.582 179.426 176.870 -0.043 0.000 1.073 81 L CA 1.387 56.218 54.840 -0.015 0.000 0.748 81 L CB -0.356 41.692 42.059 -0.019 0.000 0.891 81 L HN 0.267 nan 8.230 nan 0.000 0.431 82 L N -0.928 120.257 121.223 -0.063 0.000 2.201 82 L HA -0.166 4.174 4.340 0.000 0.000 0.212 82 L C 2.672 179.512 176.870 -0.050 0.000 1.105 82 L CA 0.896 55.695 54.840 -0.069 0.000 0.775 82 L CB -0.526 41.481 42.059 -0.088 0.000 0.913 82 L HN 0.230 nan 8.230 nan 0.000 0.440 83 A N -0.137 122.660 122.820 -0.039 0.000 1.854 83 A HA -0.082 4.238 4.320 0.000 0.000 0.214 83 A C 2.545 180.116 177.584 -0.021 0.000 1.192 83 A CA 1.266 53.287 52.037 -0.027 0.000 0.611 83 A CB -0.871 18.116 19.000 -0.021 0.000 0.832 83 A HN 0.328 nan 8.150 nan 0.000 0.442 84 A N -0.370 122.443 122.820 -0.012 0.000 2.009 84 A HA -0.195 4.125 4.320 0.000 0.000 0.222 84 A C 2.203 179.779 177.584 -0.014 0.000 1.175 84 A CA 1.882 53.919 52.037 -0.000 0.000 0.651 84 A CB -0.641 18.374 19.000 0.024 0.000 0.815 84 A HN 0.762 nan 8.150 nan 0.000 0.459 85 L N -0.719 120.483 121.223 -0.034 0.000 2.127 85 L HA -0.054 4.286 4.340 0.000 0.000 0.203 85 L C 2.594 179.440 176.870 -0.040 0.000 1.080 85 L CA 1.968 56.779 54.840 -0.049 0.000 0.768 85 L CB -0.294 41.722 42.059 -0.073 0.000 0.924 85 L HN 0.500 nan 8.230 nan 0.000 0.444 86 T N -3.111 111.422 114.554 -0.036 0.000 3.055 86 T HA -0.057 4.293 4.350 0.000 0.000 0.265 86 T C 1.892 176.578 174.700 -0.024 0.000 1.111 86 T CA 0.869 62.951 62.100 -0.031 0.000 1.118 86 T CB -0.381 68.469 68.868 -0.030 0.000 0.909 86 T HN 0.542 nan 8.240 nan 0.000 0.501 87 S N 1.133 116.821 115.700 -0.021 0.000 2.406 87 S HA 0.395 4.865 4.470 0.000 0.000 0.224 87 S C 2.083 176.674 174.600 -0.016 0.000 1.030 87 S CA 0.601 58.792 58.200 -0.016 0.000 0.958 87 S CB -0.751 62.442 63.200 -0.011 0.000 0.811 87 S HN 1.167 nan 8.310 nan 0.000 0.489 88 G N 1.281 110.071 108.800 -0.016 0.000 2.141 88 G HA2 -0.249 3.711 3.960 0.000 0.000 0.231 88 G HA3 -0.249 3.711 3.960 0.000 0.000 0.231 88 G C -0.219 174.675 174.900 -0.009 0.000 0.984 88 G CA 0.157 45.247 45.100 -0.017 0.000 0.660 88 G HN 0.780 nan 8.290 nan 0.000 0.525 89 E N 0.673 120.872 120.200 -0.002 0.000 2.480 89 E HA 0.153 4.503 4.350 0.000 0.000 0.258 89 E C 0.904 177.513 176.600 0.016 0.000 0.984 89 E CA -0.424 55.979 56.400 0.006 0.000 0.930 89 E CB 0.258 29.964 29.700 0.009 0.000 0.936 89 E HN 0.481 nan 8.360 nan 0.000 0.466 90 R N 6.044 126.550 120.500 0.010 0.000 2.343 90 R HA 0.091 4.431 4.340 0.000 0.000 0.326 90 R C -0.354 175.959 176.300 0.023 0.000 1.055 90 R CA -0.385 55.722 56.100 0.012 0.000 0.961 90 R CB 0.155 30.453 30.300 -0.003 0.000 0.978 90 R HN 0.530 nan 8.270 nan 0.000 0.443 91 L N 6.053 127.303 121.223 0.046 0.000 2.515 91 L HA 0.038 4.378 4.340 0.000 0.000 0.281 91 L C 1.435 178.306 176.870 0.002 0.000 1.131 91 L CA -0.285 54.578 54.840 0.039 0.000 0.905 91 L CB 0.797 42.905 42.059 0.082 0.000 1.246 91 L HN 0.859 nan 8.230 nan 0.000 0.463 92 T N 1.440 115.990 114.554 -0.007 0.000 2.685 92 T HA -0.210 4.140 4.350 0.000 0.000 0.268 92 T C 0.858 175.534 174.700 -0.040 0.000 1.034 92 T CA 1.615 63.703 62.100 -0.019 0.000 1.149 92 T CB -0.049 68.809 68.868 -0.016 0.000 0.860 92 T HN 0.461 nan 8.240 nan 0.000 0.449 93 K N 0.582 120.950 120.400 -0.054 0.000 2.553 93 K HA 0.484 4.804 4.320 0.000 0.000 0.250 93 K C -2.068 174.454 176.600 -0.129 0.000 0.953 93 K CA -0.452 55.781 56.287 -0.090 0.000 0.800 93 K CB 2.033 34.490 32.500 -0.071 0.000 1.243 93 K HN -0.139 nan 8.250 nan 0.000 0.435 94 V N 3.570 123.355 119.914 -0.214 0.000 2.409 94 V HA 0.367 4.487 4.120 0.000 0.000 0.291 94 V C -0.644 175.297 176.094 -0.256 0.000 1.020 94 V CA -0.675 61.442 62.300 -0.304 0.000 0.848 94 V CB 1.328 32.777 31.823 -0.623 0.000 0.990 94 V HN 0.817 nan 8.190 nan 0.000 0.430 95 E N 5.541 125.627 120.200 -0.191 0.000 2.185 95 E HA 0.564 4.914 4.350 0.000 0.000 0.261 95 E C -1.407 175.098 176.600 -0.159 0.000 0.879 95 E CA -0.639 55.668 56.400 -0.155 0.000 0.756 95 E CB 1.507 31.143 29.700 -0.108 0.000 1.152 95 E HN 0.702 nan 8.360 nan 0.000 0.416 96 I N 4.590 125.057 120.570 -0.171 0.000 2.328 96 I HA 0.186 4.356 4.170 0.000 0.000 0.287 96 I C -0.198 175.795 176.117 -0.207 0.000 1.012 96 I CA -0.611 60.522 61.300 -0.277 0.000 1.195 96 I CB 1.439 39.171 38.000 -0.446 0.000 1.350 96 I HN 0.443 nan 8.210 nan 0.000 0.464 97 Q N 5.786 125.473 119.800 -0.188 0.000 2.303 97 Q HA 0.289 4.629 4.340 0.000 0.000 0.257 97 Q C -1.578 174.425 176.000 0.005 0.000 0.941 97 Q CA -0.626 55.152 55.803 -0.042 0.000 0.931 97 Q CB 1.407 29.961 28.738 -0.307 0.000 1.215 97 Q HN 0.431 nan 8.270 nan 0.000 0.437 98 W N 2.477 123.788 121.300 0.019 0.000 2.390 98 W HA 0.408 5.068 4.660 0.000 0.000 0.312 98 W C -0.466 176.132 176.519 0.132 0.000 1.123 98 W CA -0.401 56.962 57.345 0.031 0.000 1.202 98 W CB 0.379 29.729 29.460 -0.183 0.000 1.251 98 W HN 0.516 nan 8.180 nan 0.000 0.511 99 Y N 2.200 122.753 120.300 0.423 0.000 2.487 99 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 99 Y C 0.639 176.780 175.900 0.401 0.000 1.076 99 Y CA -1.354 57.010 58.100 0.441 0.000 1.115 99 Y CB 1.908 40.534 38.460 0.276 0.000 1.235 99 Y HN 0.418 nan 8.280 nan 0.000 0.468 100 R N -1.190 119.538 120.500 0.381 0.000 2.752 100 R HA 0.583 4.923 4.340 0.000 0.000 0.271 100 R C -1.682 174.667 176.300 0.082 0.000 1.026 100 R CA -1.053 55.102 56.100 0.093 0.000 0.901 100 R CB 1.065 31.166 30.300 -0.333 0.000 1.243 100 R HN 0.449 nan 8.270 nan 0.000 0.463 101 T N 1.964 116.534 114.554 0.026 0.000 2.761 101 T HA 0.153 4.503 4.350 0.000 0.000 0.296 101 T C 0.418 175.114 174.700 -0.006 0.000 0.934 101 T CA -0.153 61.966 62.100 0.032 0.000 1.091 101 T CB 0.779 69.662 68.868 0.024 0.000 0.896 101 T HN 0.618 nan 8.240 nan 0.000 0.515 102 S N 2.798 118.509 115.700 0.019 0.000 2.589 102 S HA 0.365 4.835 4.470 0.000 0.000 0.265 102 S C 1.856 176.456 174.600 -0.000 0.000 1.342 102 S CA -0.352 57.851 58.200 0.006 0.000 1.005 102 S CB 0.595 63.815 63.200 0.033 0.000 0.909 102 S HN 0.756 nan 8.310 nan 0.000 0.555 103 A N 1.685 124.503 122.820 -0.004 0.000 2.024 103 A HA 0.115 4.435 4.320 0.000 0.000 0.220 103 A C 2.188 179.776 177.584 0.006 0.000 1.164 103 A CA 1.727 53.762 52.037 -0.003 0.000 0.643 103 A CB -1.440 17.559 19.000 -0.002 0.000 0.806 103 A HN 1.432 nan 8.150 nan 0.000 0.451 104 A N -2.013 120.815 122.820 0.013 0.000 2.251 104 A HA 0.435 4.755 4.320 0.000 0.000 0.209 104 A C 1.577 179.173 177.584 0.020 0.000 1.187 104 A CA 1.100 53.147 52.037 0.016 0.000 0.823 104 A CB -0.703 18.310 19.000 0.020 0.000 0.846 104 A HN 1.897 nan 8.150 nan 0.000 0.486 105 G N -1.304 107.509 108.800 0.022 0.000 2.167 105 G HA2 -0.115 3.845 3.960 0.000 0.000 0.194 105 G HA3 -0.115 3.845 3.960 0.000 0.000 0.194 105 G C 0.014 174.936 174.900 0.037 0.000 1.027 105 G CA 0.100 45.215 45.100 0.025 0.000 0.717 105 G HN 0.722 nan 8.290 nan 0.000 0.501 106 T N 0.315 114.898 114.554 0.048 0.000 2.893 106 T HA 0.498 4.848 4.350 0.000 0.000 0.293 106 T C -0.153 174.607 174.700 0.101 0.000 1.027 106 T CA -0.627 61.514 62.100 0.068 0.000 0.988 106 T CB 2.148 71.056 68.868 0.066 0.000 1.043 106 T HN 0.266 nan 8.240 nan 0.000 0.461 107 Q N 2.451 122.331 119.800 0.133 0.000 2.274 107 Q HA 0.150 4.490 4.340 0.000 0.000 0.280 107 Q C -0.021 176.148 176.000 0.282 0.000 1.047 107 Q CA 0.484 56.416 55.803 0.215 0.000 0.907 107 Q CB 0.520 29.395 28.738 0.229 0.000 1.171 107 Q HN 0.741 nan 8.270 nan 0.000 0.381 108 E N 2.220 122.604 120.200 0.306 0.000 2.314 108 E HA 0.202 4.552 4.350 0.000 0.000 0.272 108 E C -1.072 175.631 176.600 0.171 0.000 0.884 108 E CA -0.829 55.720 56.400 0.248 0.000 0.753 108 E CB 1.224 31.006 29.700 0.135 0.000 1.213 108 E HN 0.614 nan 8.360 nan 0.000 0.432 109 H N 3.485 122.416 119.070 -0.232 0.000 2.944 109 H HA 0.037 4.593 4.556 0.000 0.000 0.278 109 H C -0.804 174.414 175.328 -0.182 0.000 1.083 109 H CA -0.125 55.522 56.048 -0.669 0.000 1.479 109 H CB 0.448 29.789 29.762 -0.703 0.000 1.486 109 H HN 0.824 nan 8.280 nan 0.000 0.493 110 Y N 4.090 124.175 120.300 -0.358 0.000 2.527 110 Y HA 0.296 4.846 4.550 0.000 0.000 0.247 110 Y C -1.443 174.214 175.900 -0.405 0.000 1.138 110 Y CA -0.767 57.104 58.100 -0.382 0.000 1.228 110 Y CB 0.372 38.697 38.460 -0.226 0.000 1.252 110 Y HN 0.442 nan 8.280 nan 0.000 0.531 111 Y N 0.687 120.413 120.300 -0.955 0.000 2.558 111 Y HA 0.604 5.154 4.550 0.000 0.000 0.333 111 Y C -1.244 174.612 175.900 -0.074 0.000 1.125 111 Y CA -0.949 56.722 58.100 -0.715 0.000 1.039 111 Y CB 2.217 39.972 38.460 -1.175 0.000 1.331 111 Y HN 0.020 nan 8.280 nan 0.000 0.456 112 T N 2.602 117.046 114.554 -0.183 0.000 2.912 112 T HA 0.515 4.865 4.350 0.000 0.000 0.299 112 T C -1.313 173.410 174.700 0.037 0.000 1.052 112 T CA -0.825 61.338 62.100 0.105 0.000 0.996 112 T CB 1.724 70.610 68.868 0.029 0.000 1.070 112 T HN 0.505 nan 8.240 nan 0.000 0.465 113 T N 2.252 116.931 114.554 0.208 0.000 2.864 113 T HA 0.539 4.889 4.350 0.000 0.000 0.299 113 T C -0.606 174.017 174.700 -0.128 0.000 1.011 113 T CA -0.475 61.660 62.100 0.058 0.000 0.975 113 T CB 0.937 69.970 68.868 0.274 0.000 0.962 113 T HN 0.367 nan 8.240 nan 0.000 0.448 114 V N 5.515 125.278 119.914 -0.251 0.000 2.448 114 V HA 0.510 4.630 4.120 0.000 0.000 0.295 114 V C -0.310 175.577 176.094 -0.345 0.000 1.025 114 V CA -0.861 61.289 62.300 -0.251 0.000 0.859 114 V CB 1.471 33.184 31.823 -0.183 0.000 0.988 114 V HN 0.719 nan 8.190 nan 0.000 0.431 115 L N 4.641 125.652 121.223 -0.354 0.000 2.309 115 L HA 0.643 4.983 4.340 0.000 0.000 0.282 115 L C -0.001 176.742 176.870 -0.211 0.000 1.036 115 L CA -0.562 54.048 54.840 -0.383 0.000 0.806 115 L CB 1.352 43.121 42.059 -0.483 0.000 1.220 115 L HN 0.558 nan 8.230 nan 0.000 0.429 116 E N 2.168 122.298 120.200 -0.117 0.000 2.166 116 E HA 0.184 4.534 4.350 0.000 0.000 0.275 116 E C -0.983 175.623 176.600 0.010 0.000 0.941 116 E CA -0.729 55.642 56.400 -0.048 0.000 0.784 116 E CB 1.211 30.892 29.700 -0.031 0.000 1.115 116 E HN 0.519 nan 8.360 nan 0.000 0.399 117 D N 0.998 121.396 120.400 -0.003 0.000 2.689 117 D HA -0.197 4.443 4.640 0.000 0.000 0.237 117 D C -0.422 175.899 176.300 0.035 0.000 1.148 117 D CA 0.952 54.957 54.000 0.008 0.000 0.656 117 D CB -1.111 39.687 40.800 -0.002 0.000 1.050 117 D HN 0.527 nan 8.370 nan 0.000 0.426 118 A N 0.274 123.128 122.820 0.056 0.000 2.332 118 A HA 0.581 4.901 4.320 0.000 0.000 0.258 118 A C 0.547 178.225 177.584 0.156 0.000 1.087 118 A CA -0.160 51.961 52.037 0.141 0.000 0.802 118 A CB 0.844 19.888 19.000 0.074 0.000 1.042 118 A HN 0.298 nan 8.150 nan 0.000 0.489 119 I N 1.252 121.927 120.570 0.177 0.000 2.608 119 I HA 0.303 4.473 4.170 0.000 0.000 0.295 119 I C -0.381 175.813 176.117 0.129 0.000 1.049 119 I CA -0.340 61.027 61.300 0.111 0.000 1.063 119 I CB 1.672 39.662 38.000 -0.016 0.000 1.248 119 I HN 0.500 nan 8.210 nan 0.000 0.424 120 I N 5.523 126.108 120.570 0.026 0.000 2.379 120 I HA 0.087 4.257 4.170 0.000 0.000 0.290 120 I C 1.145 177.201 176.117 -0.103 0.000 1.063 120 I CA -0.143 61.061 61.300 -0.159 0.000 1.351 120 I CB 1.057 38.931 38.000 -0.211 0.000 1.410 120 I HN 0.486 nan 8.210 nan 0.000 0.505 121 V N 0.662 120.521 119.914 -0.092 0.000 3.528 121 V HA 0.420 4.540 4.120 0.000 0.000 0.294 121 V C -0.175 175.847 176.094 -0.121 0.000 1.404 121 V CA 0.135 62.394 62.300 -0.068 0.000 1.065 121 V CB 0.176 31.990 31.823 -0.015 0.000 0.904 121 V HN 0.806 nan 8.190 nan 0.000 0.435 122 D N -0.388 119.900 120.400 -0.187 0.000 2.747 122 D HA 0.446 5.086 4.640 0.000 0.000 0.218 122 D C -1.593 174.558 176.300 -0.249 0.000 1.230 122 D CA -0.191 53.633 54.000 -0.292 0.000 0.774 122 D CB 1.832 42.282 40.800 -0.585 0.000 1.667 122 D HN 0.194 nan 8.370 nan 0.000 0.499 123 I N 2.610 123.087 120.570 -0.155 0.000 2.499 123 I HA 0.331 4.501 4.170 0.000 0.000 0.288 123 I C -0.479 175.639 176.117 0.002 0.000 1.048 123 I CA -0.803 60.461 61.300 -0.061 0.000 1.062 123 I CB 2.189 40.152 38.000 -0.062 0.000 1.238 123 I HN 0.162 nan 8.210 nan 0.000 0.426 124 K N 5.577 126.038 120.400 0.102 0.000 2.450 124 K HA 0.379 4.699 4.320 0.000 0.000 0.257 124 K C -1.423 175.410 176.600 0.389 0.000 0.953 124 K CA -0.540 55.861 56.287 0.191 0.000 0.844 124 K CB 1.361 33.953 32.500 0.153 0.000 1.103 124 K HN 0.437 nan 8.250 nan 0.000 0.429 125 D N 3.327 123.941 120.400 0.357 0.000 2.181 125 D HA 0.399 5.039 4.640 0.000 0.000 0.248 125 D C -0.626 175.974 176.300 0.501 0.000 1.020 125 D CA 0.282 54.548 54.000 0.443 0.000 0.891 125 D CB 0.999 42.060 40.800 0.435 0.000 1.187 125 D HN 0.549 nan 8.370 nan 0.000 0.443 140 H N 2.331 121.238 119.070 -0.272 0.000 2.685 140 H HA 0.671 5.227 4.556 0.000 0.000 0.286 140 H C -0.263 174.753 175.328 -0.520 0.000 1.102 140 H CA -0.624 55.097 56.048 -0.545 0.000 1.254 140 H CB 0.765 30.084 29.762 -0.739 0.000 1.397 140 H HN 0.235 nan 8.280 nan 0.000 0.473 141 L N 2.121 123.076 121.223 -0.445 0.000 2.331 141 L HA 0.501 4.841 4.340 0.000 0.000 0.268 141 L C 0.057 176.774 176.870 -0.255 0.000 1.015 141 L CA -0.742 53.856 54.840 -0.404 0.000 0.807 141 L CB 1.859 43.473 42.059 -0.742 0.000 1.293 141 L HN 0.644 nan 8.230 nan 0.000 0.451 142 E N 0.605 120.757 120.200 -0.079 0.000 2.406 142 E HA 0.196 4.546 4.350 0.000 0.000 0.297 142 E C -2.016 174.691 176.600 0.178 0.000 0.917 142 E CA -0.674 55.811 56.400 0.141 0.000 0.795 142 E CB 1.744 31.559 29.700 0.193 0.000 1.285 142 E HN 0.440 nan 8.360 nan 0.000 0.400 143 D N 2.508 123.086 120.400 0.295 0.000 2.177 143 D HA 0.410 5.051 4.640 0.000 0.000 0.247 143 D C -0.696 175.726 176.300 0.203 0.000 1.063 143 D CA -0.291 53.873 54.000 0.273 0.000 0.867 143 D CB 2.051 43.064 40.800 0.355 0.000 1.168 143 D HN 0.173 nan 8.370 nan 0.000 0.445 144 V N 3.024 123.034 119.914 0.159 0.000 2.487 144 V HA 0.278 4.398 4.120 0.000 0.000 0.298 144 V C -0.246 175.864 176.094 0.027 0.000 1.028 144 V CA -0.785 61.523 62.300 0.013 0.000 0.860 144 V CB 1.633 33.367 31.823 -0.149 0.000 0.991 144 V HN 0.496 nan 8.190 nan 0.000 0.427 145 H N 4.446 123.353 119.070 -0.273 0.000 2.459 145 H HA 0.564 5.120 4.556 0.000 0.000 0.332 145 H C -1.406 173.731 175.328 -0.320 0.000 1.094 145 H CA -0.424 55.538 56.048 -0.144 0.000 1.224 145 H CB 1.680 31.427 29.762 -0.025 0.000 1.449 145 H HN 0.509 nan 8.280 nan 0.000 0.484 146 F N 1.162 121.247 119.950 0.226 0.000 2.507 146 F HA 0.224 4.752 4.527 0.000 0.000 0.325 146 F C 0.913 176.865 175.800 0.253 0.000 1.116 146 F CA -0.956 57.156 58.000 0.187 0.000 0.930 146 F CB 1.910 41.007 39.000 0.161 0.000 1.146 146 F HN 0.441 nan 8.300 nan 0.000 0.447 147 T N -0.223 114.460 114.554 0.214 0.000 2.849 147 T HA 0.779 5.129 4.350 0.000 0.000 0.276 147 T C -0.890 173.751 174.700 -0.099 0.000 0.971 147 T CA -0.321 61.646 62.100 -0.222 0.000 0.949 147 T CB 1.672 70.019 68.868 -0.868 0.000 1.093 147 T HN 0.698 nan 8.240 nan 0.000 0.545 148 Y N -2.766 117.232 120.300 -0.503 0.000 2.895 148 Y HA 0.585 5.135 4.550 0.000 0.000 0.339 148 Y C 0.833 176.611 175.900 -0.204 0.000 1.363 148 Y CA -1.301 56.678 58.100 -0.202 0.000 1.085 148 Y CB 0.922 39.381 38.460 -0.002 0.000 1.500 148 Y HN 0.685 nan 8.280 nan 0.000 0.442 149 R N 0.743 121.328 120.500 0.141 0.000 2.221 149 R HA 0.407 4.747 4.340 0.000 0.000 0.195 149 R C -0.585 175.856 176.300 0.236 0.000 0.956 149 R CA 0.423 56.576 56.100 0.089 0.000 1.064 149 R CB 0.541 30.857 30.300 0.026 0.000 1.049 149 R HN 0.706 nan 8.270 nan 0.000 0.534 150 K N 0.924 121.523 120.400 0.331 0.000 2.535 150 K HA 0.305 4.625 4.320 0.000 0.000 0.251 150 K C -1.881 174.742 176.600 0.038 0.000 0.942 150 K CA -0.596 55.813 56.287 0.202 0.000 0.798 150 K CB 2.029 34.568 32.500 0.065 0.000 1.267 150 K HN 0.097 nan 8.250 nan 0.000 0.434 151 I N 2.141 122.664 120.570 -0.078 0.000 2.530 151 I HA 0.460 4.630 4.170 0.000 0.000 0.297 151 I C -1.090 174.658 176.117 -0.615 0.000 1.011 151 I CA -0.159 60.830 61.300 -0.519 0.000 1.107 151 I CB 2.151 39.710 38.000 -0.735 0.000 1.285 151 I HN 0.532 nan 8.210 nan 0.000 0.436 152 T N 6.265 120.441 114.554 -0.630 0.000 2.885 152 T HA 0.511 4.861 4.350 0.000 0.000 0.285 152 T C -1.402 172.971 174.700 -0.546 0.000 1.019 152 T CA -0.336 61.492 62.100 -0.453 0.000 1.010 152 T CB 1.075 69.812 68.868 -0.218 0.000 1.022 152 T HN 0.442 nan 8.240 nan 0.000 0.466 153 W N 1.736 123.004 121.300 -0.054 0.000 2.683 153 W HA 0.508 5.169 4.660 0.000 0.000 0.329 153 W C -0.603 175.744 176.519 -0.286 0.000 1.037 153 W CA -0.689 56.561 57.345 -0.157 0.000 1.232 153 W CB 1.887 31.335 29.460 -0.019 0.000 1.390 153 W HN 0.480 nan 8.180 nan 0.000 0.465 154 T N 0.999 115.336 114.554 -0.363 0.000 2.916 154 T HA 0.164 4.514 4.350 0.000 0.000 0.298 154 T C -1.208 173.144 174.700 -0.579 0.000 1.031 154 T CA -0.604 61.300 62.100 -0.328 0.000 0.993 154 T CB 2.015 70.760 68.868 -0.204 0.000 1.045 154 T HN 0.337 nan 8.240 nan 0.000 0.454 155 H N 2.306 121.167 119.070 -0.348 0.000 2.597 155 H HA 0.312 4.868 4.556 0.000 0.000 0.303 155 H C 1.078 176.322 175.328 -0.141 0.000 1.057 155 H CA -0.576 55.349 56.048 -0.206 0.000 1.261 155 H CB 0.727 30.503 29.762 0.024 0.000 1.397 155 H HN 0.491 nan 8.280 nan 0.000 0.461 156 E N 3.485 123.539 120.200 -0.243 0.000 2.150 156 E HA -0.098 4.252 4.350 0.000 0.000 0.193 156 E C 1.663 178.260 176.600 -0.006 0.000 0.985 156 E CA 0.843 57.134 56.400 -0.182 0.000 0.814 156 E CB 0.308 29.744 29.700 -0.439 0.000 0.752 156 E HN 0.521 nan 8.360 nan 0.000 0.466 157 V N 0.146 120.153 119.914 0.154 0.000 2.825 157 V HA 0.006 4.127 4.120 0.000 0.000 0.246 157 V C 1.957 178.168 176.094 0.195 0.000 1.068 157 V CA 1.017 63.430 62.300 0.188 0.000 1.088 157 V CB 0.124 32.073 31.823 0.211 0.000 0.733 157 V HN 0.086 nan 8.190 nan 0.000 0.468 158 S N -0.268 115.605 115.700 0.288 0.000 2.517 158 S HA 0.340 4.810 4.470 0.000 0.000 0.214 158 S C 1.488 176.088 174.600 -0.001 0.000 0.991 158 S CA 0.669 58.855 58.200 -0.023 0.000 0.906 158 S CB 0.599 63.554 63.200 -0.408 0.000 0.789 158 S HN 0.887 nan 8.310 nan 0.000 0.513 159 G N 3.156 111.999 108.800 0.072 0.000 2.256 159 G HA2 -0.234 3.726 3.960 0.000 0.000 0.272 159 G HA3 -0.234 3.726 3.960 0.000 0.000 0.272 159 G C 0.067 174.974 174.900 0.012 0.000 1.076 159 G CA 0.391 45.510 45.100 0.030 0.000 0.882 159 G HN 0.647 nan 8.290 nan 0.000 0.497 160 T N -2.391 112.179 114.554 0.026 0.000 2.940 160 T HA 0.905 5.255 4.350 0.000 0.000 0.288 160 T C -0.023 174.691 174.700 0.023 0.000 1.033 160 T CA 0.221 62.331 62.100 0.017 0.000 1.033 160 T CB 2.626 71.497 68.868 0.005 0.000 1.079 160 T HN 1.903 nan 8.240 nan 0.000 0.496 161 S N -0.296 115.422 115.700 0.031 0.000 2.567 161 S HA 0.873 5.343 4.470 0.000 0.000 0.270 161 S C -0.574 174.085 174.600 0.099 0.000 1.152 161 S CA -0.460 57.770 58.200 0.049 0.000 0.835 161 S CB 1.380 64.589 63.200 0.015 0.000 1.115 161 S HN 1.667 nan 8.310 nan 0.000 0.459 162 G N 0.074 108.985 108.800 0.185 0.000 2.660 162 G HA2 0.827 4.787 3.960 0.000 0.000 0.290 162 G HA3 0.827 4.787 3.960 0.000 0.000 0.290 162 G C -0.996 174.117 174.900 0.355 0.000 1.432 162 G CA -0.153 45.103 45.100 0.259 0.000 0.807 162 G HN 1.978 nan 8.290 nan 0.000 0.485 163 S N -0.858 115.041 115.700 0.333 0.000 2.587 163 S HA 0.776 5.246 4.470 0.000 0.000 0.269 163 S C -2.090 172.670 174.600 0.267 0.000 1.154 163 S CA -0.810 57.504 58.200 0.189 0.000 0.824 163 S CB 2.486 65.710 63.200 0.041 0.000 1.118 163 S HN 0.894 nan 8.310 nan 0.000 0.462 164 D N -0.248 120.276 120.400 0.207 0.000 2.769 164 D HA 0.418 5.058 4.640 0.000 0.000 0.219 164 D C -1.927 174.493 176.300 0.199 0.000 1.245 164 D CA -0.113 54.063 54.000 0.295 0.000 0.801 164 D CB 1.782 42.910 40.800 0.546 0.000 1.598 164 D HN 0.447 nan 8.370 nan 0.000 0.485 165 D N 1.719 122.186 120.400 0.112 0.000 2.414 165 D HA 0.016 4.656 4.640 0.000 0.000 0.242 165 D C 0.062 176.229 176.300 -0.221 0.000 1.129 165 D CA -0.038 53.984 54.000 0.037 0.000 0.885 165 D CB 0.490 41.319 40.800 0.048 0.000 1.198 165 D HN 0.276 nan 8.370 nan 0.000 0.437 166 W N 3.695 124.718 121.300 -0.462 0.000 2.231 166 W HA 0.069 4.729 4.660 0.000 0.000 0.341 166 W C 0.253 176.542 176.519 -0.384 0.000 1.298 166 W CA 0.375 57.275 57.345 -0.741 0.000 1.266 166 W CB 0.491 29.612 29.460 -0.564 0.000 1.172 166 W HN 0.403 nan 8.180 nan 0.000 0.568 167 R N 0.000 120.115 120.500 -0.642 0.000 2.786 167 R HA 0.000 4.340 4.340 0.000 0.000 0.208 167 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 167 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535