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 3laj_1_E DATA FIRST_RESID 17 DATA SEQUENCE NRAGRQARIV AILSSAQVRS QNELAALLAA EGIEVTQATL SRDLEELGAV DATA SEQUENCE KLRGADGGTG IYVVPEDGSP VRGVSGGTDR MARLLGELLV STDDSGNLAV DATA SEQUENCE LRTPPGAAHY LASAIDRAAL PQVVGTIAGD DTILVVAREP TTGAQLAGMF DATA SEQUENCE ENLR 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.502 175.510 -0.013 0.000 1.280 17 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 17 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 18 R N -0.207 120.285 120.500 -0.013 0.000 2.056 18 R HA 0.224 4.563 4.340 -0.000 0.000 0.227 18 R C 2.014 178.305 176.300 -0.015 0.000 1.149 18 R CA 1.918 58.008 56.100 -0.015 0.000 0.937 18 R CB -0.921 29.369 30.300 -0.015 0.000 0.835 18 R HN 0.617 nan 8.270 nan 0.000 0.430 19 A N -0.088 122.724 122.820 -0.013 0.000 2.084 19 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 19 A C 2.077 179.653 177.584 -0.012 0.000 1.161 19 A CA 1.838 53.868 52.037 -0.013 0.000 0.653 19 A CB -0.855 18.138 19.000 -0.011 0.000 0.802 19 A HN 0.641 nan 8.150 nan 0.000 0.457 20 G N -1.208 107.585 108.800 -0.012 0.000 2.441 20 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 20 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 20 G C 1.640 176.532 174.900 -0.013 0.000 1.164 20 G CA 0.596 45.689 45.100 -0.011 0.000 0.811 20 G HN 0.499 nan 8.290 nan 0.000 0.535 21 R N 0.214 120.704 120.500 -0.016 0.000 2.120 21 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 21 R C 2.464 178.750 176.300 -0.022 0.000 1.123 21 R CA 1.412 57.501 56.100 -0.019 0.000 0.975 21 R CB -0.170 30.118 30.300 -0.021 0.000 0.866 21 R HN 0.395 nan 8.270 nan 0.000 0.446 22 Q N -0.986 118.801 119.800 -0.021 0.000 2.311 22 Q HA -0.007 4.332 4.340 -0.000 0.000 0.203 22 Q C 1.870 177.859 176.000 -0.018 0.000 0.954 22 Q CA 0.975 56.765 55.803 -0.023 0.000 0.885 22 Q CB 0.263 28.988 28.738 -0.021 0.000 0.963 22 Q HN 0.380 nan 8.270 nan 0.000 0.471 23 A N 1.020 123.831 122.820 -0.014 0.000 1.898 23 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 23 A C 1.954 179.531 177.584 -0.011 0.000 1.183 23 A CA 0.609 52.639 52.037 -0.011 0.000 0.622 23 A CB -0.090 18.904 19.000 -0.009 0.000 0.824 23 A HN 0.093 nan 8.150 nan 0.000 0.444 24 R N 0.001 120.493 120.500 -0.013 0.000 2.091 24 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 24 R C 1.916 178.207 176.300 -0.016 0.000 1.136 24 R CA 1.516 57.608 56.100 -0.013 0.000 0.959 24 R CB -0.999 29.292 30.300 -0.015 0.000 0.856 24 R HN 0.645 nan 8.270 nan 0.000 0.437 25 I N 0.055 120.612 120.570 -0.022 0.000 2.163 25 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 25 I C 2.370 178.476 176.117 -0.018 0.000 1.081 25 I CA 0.913 62.196 61.300 -0.029 0.000 1.353 25 I CB -0.351 37.621 38.000 -0.047 0.000 1.054 25 I HN -0.136 nan 8.210 nan 0.000 0.407 26 V N 1.103 121.010 119.914 -0.013 0.000 2.380 26 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 26 V C 2.605 178.700 176.094 0.001 0.000 1.063 26 V CA 2.140 64.438 62.300 -0.003 0.000 1.055 26 V CB -1.020 30.802 31.823 -0.002 0.000 0.657 26 V HN 0.521 nan 8.190 nan 0.000 0.455 27 A N -0.051 122.768 122.820 -0.002 0.000 1.840 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 27 A C 2.132 179.718 177.584 0.002 0.000 1.198 27 A CA 1.711 53.748 52.037 0.000 0.000 0.608 27 A CB -0.508 18.491 19.000 -0.002 0.000 0.839 27 A HN 0.464 nan 8.150 nan 0.000 0.443 28 I N -0.033 120.537 120.570 -0.001 0.000 2.194 28 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 28 I C 2.402 178.525 176.117 0.011 0.000 1.093 28 I CA 1.280 62.581 61.300 0.002 0.000 1.355 28 I CB -0.511 37.486 38.000 -0.005 0.000 1.046 28 I HN 0.307 nan 8.210 nan 0.000 0.413 29 L N 0.473 121.704 121.223 0.013 0.000 2.027 29 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 29 L C 2.573 179.462 176.870 0.032 0.000 1.074 29 L CA 1.716 56.576 54.840 0.032 0.000 0.745 29 L CB -0.576 41.508 42.059 0.041 0.000 0.898 29 L HN 0.360 nan 8.230 nan 0.000 0.433 30 S N -1.765 113.949 115.700 0.023 0.000 2.660 30 S HA -0.025 4.445 4.470 -0.000 0.000 0.223 30 S C 1.416 176.025 174.600 0.015 0.000 0.963 30 S CA 0.507 58.719 58.200 0.020 0.000 0.932 30 S CB -0.070 63.139 63.200 0.015 0.000 0.775 30 S HN 0.490 nan 8.310 nan 0.000 0.531 31 S N -1.009 114.700 115.700 0.015 0.000 2.679 31 S HA 0.712 5.182 4.470 -0.000 0.000 0.258 31 S C 0.400 175.008 174.600 0.013 0.000 1.068 31 S CA 0.124 58.331 58.200 0.012 0.000 1.115 31 S CB 0.227 63.432 63.200 0.008 0.000 1.078 31 S HN 0.755 nan 8.310 nan 0.000 0.603 32 A N 1.083 123.914 122.820 0.018 0.000 2.443 32 A HA 0.821 5.141 4.320 -0.000 0.000 0.278 32 A C -1.210 176.391 177.584 0.028 0.000 1.252 32 A CA -0.777 51.272 52.037 0.020 0.000 0.816 32 A CB 0.949 19.960 19.000 0.019 0.000 1.369 32 A HN 0.282 nan 8.150 nan 0.000 0.446 33 Q N 0.872 120.690 119.800 0.030 0.000 2.523 33 Q HA 0.437 4.777 4.340 -0.000 0.000 0.251 33 Q C -1.428 174.603 176.000 0.051 0.000 1.033 33 Q CA -0.379 55.445 55.803 0.036 0.000 0.746 33 Q CB 1.584 30.335 28.738 0.023 0.000 1.189 33 Q HN 0.458 nan 8.270 nan 0.000 0.508 34 V N 2.282 122.247 119.914 0.085 0.000 2.406 34 V HA 0.289 4.408 4.120 -0.000 0.000 0.272 34 V C 0.959 177.163 176.094 0.184 0.000 1.043 34 V CA -0.272 62.102 62.300 0.124 0.000 0.915 34 V CB 1.262 33.160 31.823 0.124 0.000 0.988 34 V HN 0.697 nan 8.190 nan 0.000 0.466 35 R N 2.076 122.660 120.500 0.140 0.000 2.404 35 R HA 0.262 4.602 4.340 -0.000 0.000 0.237 35 R C 0.366 176.757 176.300 0.152 0.000 0.907 35 R CA 0.424 56.581 56.100 0.096 0.000 1.063 35 R CB 0.930 31.254 30.300 0.040 0.000 1.134 35 R HN 0.846 nan 8.270 nan 0.000 0.529 36 S N -1.819 114.012 115.700 0.219 0.000 2.565 36 S HA 0.182 4.652 4.470 -0.000 0.000 0.269 36 S C 0.199 174.883 174.600 0.141 0.000 1.153 36 S CA -0.925 57.406 58.200 0.218 0.000 0.835 36 S CB 2.054 65.318 63.200 0.106 0.000 1.122 36 S HN -0.023 nan 8.310 nan 0.000 0.462 37 Q N 0.686 120.533 119.800 0.077 0.000 2.083 37 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 37 Q C 1.347 177.330 176.000 -0.028 0.000 0.969 37 Q CA 1.437 57.208 55.803 -0.053 0.000 0.838 37 Q CB -0.297 28.398 28.738 -0.071 0.000 0.900 37 Q HN 0.681 nan 8.270 nan 0.000 0.436 38 N N 0.960 119.662 118.700 0.003 0.000 2.137 38 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 38 N C 1.505 177.016 175.510 0.002 0.000 1.017 38 N CA 1.253 54.304 53.050 0.001 0.000 0.859 38 N CB -0.168 38.325 38.487 0.010 0.000 1.002 38 N HN 0.357 nan 8.380 nan 0.000 0.428 39 E N 0.100 120.310 120.200 0.015 0.000 2.077 39 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 39 E C 1.805 178.407 176.600 0.003 0.000 0.989 39 E CA 0.647 57.057 56.400 0.017 0.000 0.800 39 E CB -0.096 29.627 29.700 0.038 0.000 0.746 39 E HN 0.147 nan 8.360 nan 0.000 0.452 40 L N 0.485 121.699 121.223 -0.014 0.000 2.275 40 L HA 0.011 4.350 4.340 -0.000 0.000 0.215 40 L C 2.014 178.863 176.870 -0.035 0.000 1.119 40 L CA 1.726 56.544 54.840 -0.036 0.000 0.790 40 L CB -0.478 41.528 42.059 -0.089 0.000 0.919 40 L HN 0.192 nan 8.230 nan 0.000 0.443 41 A N -0.236 122.566 122.820 -0.030 0.000 1.841 41 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 41 A C 2.485 180.059 177.584 -0.016 0.000 1.195 41 A CA 1.691 53.713 52.037 -0.025 0.000 0.611 41 A CB -1.304 17.683 19.000 -0.021 0.000 0.835 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 A N -0.258 122.556 122.820 -0.010 0.000 1.948 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 42 A C 2.185 179.766 177.584 -0.006 0.000 1.177 42 A CA 1.689 53.722 52.037 -0.006 0.000 0.636 42 A CB -0.716 18.284 19.000 -0.001 0.000 0.815 42 A HN 0.496 nan 8.150 nan 0.000 0.449 43 L N -1.124 120.096 121.223 -0.006 0.000 2.046 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 43 L C 2.556 179.420 176.870 -0.009 0.000 1.077 43 L CA 1.274 56.111 54.840 -0.006 0.000 0.747 43 L CB -0.523 41.533 42.059 -0.005 0.000 0.896 43 L HN 0.397 nan 8.230 nan 0.000 0.432 44 L N -0.775 120.439 121.223 -0.014 0.000 2.156 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 44 L C 2.800 179.663 176.870 -0.012 0.000 1.095 44 L CA 0.759 55.590 54.840 -0.016 0.000 0.770 44 L CB -0.521 41.525 42.059 -0.022 0.000 0.914 44 L HN 0.199 nan 8.230 nan 0.000 0.439 45 A N 0.160 122.973 122.820 -0.011 0.000 1.877 45 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 45 A C 2.550 180.130 177.584 -0.006 0.000 1.186 45 A CA 1.652 53.684 52.037 -0.009 0.000 0.620 45 A CB -0.729 18.266 19.000 -0.008 0.000 0.822 45 A HN 0.373 nan 8.150 nan 0.000 0.443 46 A N -0.117 122.700 122.820 -0.005 0.000 1.908 46 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 46 A C 1.767 179.349 177.584 -0.004 0.000 1.181 46 A CA 1.633 53.667 52.037 -0.004 0.000 0.627 46 A CB -0.551 18.447 19.000 -0.003 0.000 0.818 46 A HN 0.626 nan 8.150 nan 0.000 0.445 47 E N -1.438 118.759 120.200 -0.005 0.000 2.485 47 E HA 0.226 4.576 4.350 -0.000 0.000 0.194 47 E C 1.279 177.876 176.600 -0.006 0.000 1.098 47 E CA 0.297 56.693 56.400 -0.006 0.000 0.878 47 E CB -0.207 29.489 29.700 -0.007 0.000 0.939 47 E HN 0.768 nan 8.360 nan 0.000 0.503 48 G N 1.338 110.134 108.800 -0.006 0.000 2.345 48 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 48 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 48 G C 0.446 175.342 174.900 -0.008 0.000 1.058 48 G CA -0.111 44.985 45.100 -0.007 0.000 0.632 48 G HN 0.243 nan 8.290 nan 0.000 0.508 49 I N 2.026 122.590 120.570 -0.010 0.000 2.648 49 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 49 I C 0.186 176.296 176.117 -0.012 0.000 1.153 49 I CA 0.478 61.771 61.300 -0.012 0.000 1.426 49 I CB 0.638 38.629 38.000 -0.014 0.000 1.381 49 I HN 0.190 nan 8.210 nan 0.000 0.571 50 E N 6.346 126.538 120.200 -0.012 0.000 2.145 50 E HA 0.519 4.869 4.350 -0.000 0.000 0.262 50 E C -1.123 175.469 176.600 -0.014 0.000 0.883 50 E CA -0.496 55.897 56.400 -0.012 0.000 0.748 50 E CB 2.180 31.874 29.700 -0.010 0.000 1.140 50 E HN 0.480 nan 8.360 nan 0.000 0.417 51 V N -0.362 119.542 119.914 -0.017 0.000 3.114 51 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 51 V C 0.210 176.292 176.094 -0.020 0.000 1.168 51 V CA -1.070 61.219 62.300 -0.020 0.000 1.015 51 V CB 1.497 33.305 31.823 -0.025 0.000 1.050 51 V HN 0.666 nan 8.190 nan 0.000 0.433 52 T N -1.157 113.385 114.554 -0.019 0.000 2.849 52 T HA 0.282 4.632 4.350 -0.000 0.000 0.276 52 T C 0.852 175.537 174.700 -0.023 0.000 0.971 52 T CA 0.167 62.256 62.100 -0.018 0.000 0.949 52 T CB 1.308 70.168 68.868 -0.014 0.000 1.093 52 T HN 0.861 nan 8.240 nan 0.000 0.545 53 Q N 0.219 120.007 119.800 -0.020 0.000 2.084 53 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 53 Q C 2.406 178.391 176.000 -0.026 0.000 0.978 53 Q CA 1.945 57.733 55.803 -0.024 0.000 0.844 53 Q CB -1.011 27.720 28.738 -0.013 0.000 0.898 53 Q HN 0.867 nan 8.270 nan 0.000 0.426 54 A N 0.335 123.144 122.820 -0.018 0.000 1.915 54 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 54 A C 2.304 179.874 177.584 -0.023 0.000 1.198 54 A CA 2.535 54.562 52.037 -0.016 0.000 0.647 54 A CB -1.182 17.810 19.000 -0.012 0.000 0.825 54 A HN 0.544 nan 8.150 nan 0.000 0.456 55 T N 0.142 114.681 114.554 -0.026 0.000 2.812 55 T HA -0.005 4.344 4.350 -0.000 0.000 0.264 55 T C 1.819 176.493 174.700 -0.043 0.000 1.042 55 T CA 1.330 63.412 62.100 -0.030 0.000 1.140 55 T CB -0.355 68.497 68.868 -0.027 0.000 0.870 55 T HN 0.373 nan 8.240 nan 0.000 0.445 56 L N 1.087 122.277 121.223 -0.055 0.000 2.046 56 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 56 L C 2.892 179.706 176.870 -0.094 0.000 1.077 56 L CA 1.259 56.047 54.840 -0.086 0.000 0.747 56 L CB -0.723 41.273 42.059 -0.105 0.000 0.896 56 L HN 0.295 nan 8.230 nan 0.000 0.432 57 S N 0.067 115.727 115.700 -0.066 0.000 2.370 57 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 57 S C 2.155 176.734 174.600 -0.036 0.000 1.033 57 S CA 1.477 59.650 58.200 -0.046 0.000 1.011 57 S CB -0.110 63.079 63.200 -0.018 0.000 0.852 57 S HN 0.327 nan 8.310 nan 0.000 0.457 58 R N 0.733 121.214 120.500 -0.032 0.000 2.073 58 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 58 R C 2.161 178.442 176.300 -0.030 0.000 1.134 58 R CA 1.803 57.888 56.100 -0.025 0.000 0.952 58 R CB -0.428 29.859 30.300 -0.022 0.000 0.850 58 R HN 0.488 nan 8.270 nan 0.000 0.433 59 D N 0.718 121.093 120.400 -0.042 0.000 2.097 59 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 59 D C 2.038 178.308 176.300 -0.049 0.000 0.989 59 D CA 1.145 55.118 54.000 -0.045 0.000 0.827 59 D CB -0.191 40.577 40.800 -0.054 0.000 0.966 59 D HN 0.186 nan 8.370 nan 0.000 0.456 60 L N 0.971 122.149 121.223 -0.074 0.000 2.046 60 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 60 L C 2.540 179.402 176.870 -0.013 0.000 1.077 60 L CA 0.971 55.769 54.840 -0.071 0.000 0.747 60 L CB -0.413 41.551 42.059 -0.158 0.000 0.896 60 L HN -0.010 nan 8.230 nan 0.000 0.432 61 E N 0.865 121.059 120.200 -0.010 0.000 2.058 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 61 E C 1.928 178.527 176.600 -0.001 0.000 0.997 61 E CA 1.733 58.136 56.400 0.005 0.000 0.801 61 E CB 0.074 29.775 29.700 0.001 0.000 0.746 61 E HN 0.592 nan 8.360 nan 0.000 0.450 62 E N 0.029 120.223 120.200 -0.010 0.000 2.072 62 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 62 E C 2.171 178.767 176.600 -0.008 0.000 0.985 62 E CA 0.526 56.920 56.400 -0.011 0.000 0.801 62 E CB -0.056 29.634 29.700 -0.016 0.000 0.750 62 E HN 0.125 nan 8.360 nan 0.000 0.452 63 L N -0.188 121.030 121.223 -0.009 0.000 2.131 63 L HA -0.046 4.293 4.340 -0.000 0.000 0.210 63 L C 1.675 178.551 176.870 0.009 0.000 1.092 63 L CA 2.068 56.907 54.840 -0.003 0.000 0.759 63 L CB -1.048 41.006 42.059 -0.009 0.000 0.903 63 L HN 0.406 nan 8.230 nan 0.000 0.435 64 G N -1.719 107.091 108.800 0.017 0.000 2.142 64 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.225 64 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.225 64 G C 0.502 175.432 174.900 0.049 0.000 1.015 64 G CA 0.173 45.289 45.100 0.027 0.000 0.716 64 G HN 0.713 nan 8.290 nan 0.000 0.508 65 A N -0.544 122.317 122.820 0.069 0.000 2.511 65 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 65 A C 0.806 178.500 177.584 0.184 0.000 1.069 65 A CA 0.633 52.751 52.037 0.134 0.000 0.763 65 A CB 0.591 19.678 19.000 0.145 0.000 1.001 65 A HN 1.926 nan 8.150 nan 0.000 0.498 66 V N 0.158 120.162 119.914 0.150 0.000 2.735 66 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 66 V C -0.270 175.785 176.094 -0.064 0.000 1.061 66 V CA -1.167 61.167 62.300 0.057 0.000 0.913 66 V CB 1.561 33.395 31.823 0.019 0.000 1.005 66 V HN 0.839 nan 8.190 nan 0.000 0.428 67 K N 3.174 123.427 120.400 -0.246 0.000 2.310 67 K HA 0.522 4.842 4.320 -0.000 0.000 0.290 67 K C -1.088 175.388 176.600 -0.207 0.000 1.077 67 K CA -0.455 55.567 56.287 -0.442 0.000 0.922 67 K CB 0.630 32.788 32.500 -0.570 0.000 1.057 67 K HN 0.595 nan 8.250 nan 0.000 0.479 68 L N 4.601 125.732 121.223 -0.152 0.000 2.334 68 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 68 L C -0.253 176.574 176.870 -0.071 0.000 1.020 68 L CA -0.314 54.477 54.840 -0.082 0.000 0.812 68 L CB 1.496 43.527 42.059 -0.047 0.000 1.264 68 L HN 0.764 nan 8.230 nan 0.000 0.439 69 R N 0.398 120.868 120.500 -0.050 0.000 2.709 69 R HA 0.748 5.088 4.340 -0.000 0.000 0.270 69 R C -0.694 175.590 176.300 -0.027 0.000 1.038 69 R CA -0.832 55.245 56.100 -0.038 0.000 0.872 69 R CB 0.742 31.016 30.300 -0.043 0.000 1.259 69 R HN 0.632 nan 8.270 nan 0.000 0.473 70 G N 0.216 109.005 108.800 -0.020 0.000 2.671 70 G HA2 0.597 4.557 3.960 -0.000 0.000 0.275 70 G HA3 0.597 4.557 3.960 -0.000 0.000 0.275 70 G C -0.560 174.331 174.900 -0.014 0.000 1.368 70 G CA -0.704 44.387 45.100 -0.015 0.000 1.044 70 G HN 0.764 nan 8.290 nan 0.000 0.543 71 A N -0.658 122.156 122.820 -0.010 0.000 2.546 71 A HA 0.414 4.734 4.320 -0.000 0.000 0.243 71 A C 0.433 178.012 177.584 -0.009 0.000 1.063 71 A CA 0.860 52.891 52.037 -0.009 0.000 0.757 71 A CB -0.520 18.476 19.000 -0.007 0.000 0.991 71 A HN 0.944 nan 8.150 nan 0.000 0.503 72 D N 0.727 121.121 120.400 -0.010 0.000 2.837 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 72 D C 0.798 177.092 176.300 -0.011 0.000 1.152 72 D CA 1.640 55.635 54.000 -0.009 0.000 0.736 72 D CB -1.475 39.321 40.800 -0.007 0.000 1.084 72 D HN 0.841 nan 8.370 nan 0.000 0.429 73 G N -0.800 107.992 108.800 -0.015 0.000 3.141 73 G HA2 0.456 4.416 3.960 -0.000 0.000 0.218 73 G HA3 0.456 4.416 3.960 -0.000 0.000 0.218 73 G C 1.163 176.050 174.900 -0.020 0.000 1.170 73 G CA 0.528 45.618 45.100 -0.017 0.000 0.769 73 G HN 0.821 nan 8.290 nan 0.000 0.546 74 G N -0.038 108.751 108.800 -0.019 0.000 2.601 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 74 G C 0.171 175.052 174.900 -0.031 0.000 1.289 74 G CA -0.100 44.987 45.100 -0.021 0.000 0.920 74 G HN 0.567 nan 8.290 nan 0.000 0.571 75 T N 1.923 116.458 114.554 -0.032 0.000 2.817 75 T HA 0.483 4.832 4.350 -0.000 0.000 0.295 75 T C 1.358 176.020 174.700 -0.064 0.000 0.958 75 T CA 0.936 63.009 62.100 -0.045 0.000 1.157 75 T CB 0.362 69.211 68.868 -0.032 0.000 0.898 75 T HN 1.382 nan 8.240 nan 0.000 0.536 76 G N 2.676 111.415 108.800 -0.101 0.000 2.683 76 G HA2 0.485 4.445 3.960 -0.000 0.000 0.260 76 G HA3 0.485 4.445 3.960 -0.000 0.000 0.260 76 G C -0.038 174.774 174.900 -0.146 0.000 1.238 76 G CA -0.623 44.401 45.100 -0.127 0.000 0.934 76 G HN 0.891 nan 8.290 nan 0.000 0.534 77 I N -3.129 117.364 120.570 -0.128 0.000 2.603 77 I HA 0.563 4.733 4.170 -0.000 0.000 0.300 77 I C -1.082 174.963 176.117 -0.119 0.000 1.017 77 I CA -1.440 59.806 61.300 -0.089 0.000 1.098 77 I CB 1.874 39.871 38.000 -0.005 0.000 1.279 77 I HN 0.404 nan 8.210 nan 0.000 0.437 78 Y N 4.202 124.501 120.300 -0.001 0.000 2.425 78 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 78 Y C 0.501 176.400 175.900 -0.001 0.000 1.157 78 Y CA 0.101 58.200 58.100 -0.001 0.000 1.372 78 Y CB 1.308 39.768 38.460 -0.001 0.000 1.253 78 Y HN 0.560 nan 8.280 nan 0.000 0.536 79 V N 3.172 123.177 119.914 0.151 0.000 2.888 79 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 79 V C -1.339 174.806 176.094 0.085 0.000 1.114 79 V CA -1.014 61.339 62.300 0.090 0.000 0.940 79 V CB 1.678 33.526 31.823 0.042 0.000 1.021 79 V HN 0.610 nan 8.190 nan 0.000 0.426 80 V N 3.032 122.982 119.914 0.060 0.000 2.370 80 V HA 0.808 4.928 4.120 -0.000 0.000 0.283 80 V C -2.341 173.770 176.094 0.028 0.000 1.023 80 V CA -1.789 60.538 62.300 0.044 0.000 0.857 80 V CB 0.743 32.586 31.823 0.033 0.000 0.985 80 V HN 0.929 nan 8.190 nan 0.000 0.443 81 P HA 0.301 nan 4.420 nan 0.000 0.269 81 P C -0.535 176.773 177.300 0.012 0.000 1.209 81 P CA 0.006 63.115 63.100 0.016 0.000 0.776 81 P CB 0.447 32.155 31.700 0.014 0.000 0.876 82 E N 1.269 121.475 120.200 0.010 0.000 2.354 82 E HA 0.066 4.416 4.350 -0.000 0.000 0.252 82 E C -0.131 176.472 176.600 0.006 0.000 1.330 82 E CA -0.058 56.346 56.400 0.007 0.000 1.658 82 E CB -0.685 29.019 29.700 0.006 0.000 1.460 82 E HN 0.308 nan 8.360 nan 0.000 0.435 83 D N -0.607 119.796 120.400 0.006 0.000 2.955 83 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 83 D C 0.610 176.913 176.300 0.005 0.000 1.104 83 D CA 1.776 55.779 54.000 0.005 0.000 1.005 83 D CB -1.025 39.777 40.800 0.003 0.000 1.123 83 D HN 0.497 nan 8.370 nan 0.000 0.407 84 G N 0.285 109.088 108.800 0.005 0.000 2.380 84 G HA2 0.431 4.391 3.960 -0.000 0.000 0.262 84 G HA3 0.431 4.391 3.960 -0.000 0.000 0.262 84 G C 0.534 175.438 174.900 0.006 0.000 1.243 84 G CA 0.256 45.359 45.100 0.005 0.000 0.865 84 G HN 0.132 nan 8.290 nan 0.000 0.513 85 S N 2.764 118.467 115.700 0.006 0.000 2.612 85 S HA 0.271 4.741 4.470 -0.000 0.000 0.253 85 S C -1.987 172.616 174.600 0.006 0.000 1.346 85 S CA -0.616 57.587 58.200 0.006 0.000 0.976 85 S CB 0.178 63.381 63.200 0.005 0.000 0.949 85 S HN 0.514 nan 8.310 nan 0.000 0.584 86 P HA 0.162 nan 4.420 nan 0.000 0.272 86 P C 1.151 178.452 177.300 0.002 0.000 1.223 86 P CA -0.530 62.572 63.100 0.003 0.000 0.784 86 P CB 0.219 31.920 31.700 0.002 0.000 0.923 87 V N 1.648 121.562 119.914 0.000 0.000 2.223 87 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 87 V C 1.309 177.404 176.094 0.001 0.000 1.061 87 V CA 2.210 64.511 62.300 0.000 0.000 1.035 87 V CB -1.490 30.332 31.823 -0.002 0.000 0.653 87 V HN 0.540 nan 8.190 nan 0.000 0.454 88 R N 0.922 121.423 120.500 0.001 0.000 2.513 88 R HA 0.394 4.733 4.340 -0.000 0.000 0.245 88 R C 1.136 177.438 176.300 0.003 0.000 0.908 88 R CA 0.590 56.691 56.100 0.002 0.000 1.023 88 R CB -0.167 30.134 30.300 0.002 0.000 1.338 88 R HN 0.579 nan 8.270 nan 0.000 0.575 89 G N 1.917 110.719 108.800 0.002 0.000 2.365 89 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 89 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 89 G C 0.145 175.048 174.900 0.004 0.000 1.128 89 G CA -0.470 44.632 45.100 0.003 0.000 0.971 89 G HN 0.092 nan 8.290 nan 0.000 0.422 90 V N 1.856 121.774 119.914 0.006 0.000 2.409 90 V HA 0.191 4.311 4.120 -0.000 0.000 0.270 90 V C 1.273 177.371 176.094 0.006 0.000 1.019 90 V CA 0.146 62.450 62.300 0.007 0.000 1.066 90 V CB 0.903 32.731 31.823 0.008 0.000 1.021 90 V HN 0.563 nan 8.190 nan 0.000 0.476 91 S N 3.823 119.526 115.700 0.006 0.000 2.660 91 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 91 S C 1.590 176.193 174.600 0.005 0.000 0.966 91 S CA 0.587 58.791 58.200 0.006 0.000 0.940 91 S CB -0.757 62.447 63.200 0.006 0.000 0.773 91 S HN 1.164 nan 8.310 nan 0.000 0.535 92 G N 0.104 108.907 108.800 0.006 0.000 3.530 92 G HA2 0.367 4.327 3.960 -0.000 0.000 0.269 92 G HA3 0.367 4.327 3.960 -0.000 0.000 0.269 92 G C 1.008 175.911 174.900 0.005 0.000 1.314 92 G CA 0.061 45.164 45.100 0.005 0.000 1.441 92 G HN 0.464 nan 8.290 nan 0.000 0.595 93 G N 0.708 109.511 108.800 0.005 0.000 2.404 93 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 93 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 93 G C 1.742 176.645 174.900 0.005 0.000 1.174 93 G CA 1.585 46.688 45.100 0.005 0.000 0.780 93 G HN 0.394 nan 8.290 nan 0.000 0.537 94 T N 0.975 115.532 114.554 0.006 0.000 2.821 94 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 94 T C 1.857 176.560 174.700 0.005 0.000 1.046 94 T CA 1.356 63.460 62.100 0.007 0.000 1.139 94 T CB -0.200 68.669 68.868 0.002 0.000 0.871 94 T HN 0.132 nan 8.240 nan 0.000 0.454 95 D N 0.932 121.334 120.400 0.003 0.000 2.144 95 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 95 D C 2.256 178.555 176.300 -0.001 0.000 0.978 95 D CA 0.820 54.822 54.000 0.002 0.000 0.833 95 D CB -0.232 40.570 40.800 0.003 0.000 0.961 95 D HN 0.352 nan 8.370 nan 0.000 0.470 96 R N 0.255 120.752 120.500 -0.005 0.000 2.092 96 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 96 R C 2.269 178.548 176.300 -0.034 0.000 1.119 96 R CA 0.732 56.822 56.100 -0.017 0.000 0.970 96 R CB -0.170 30.120 30.300 -0.016 0.000 0.864 96 R HN 0.107 nan 8.270 nan 0.000 0.440 97 M N 0.049 119.638 119.600 -0.019 0.000 2.099 97 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 97 M C 2.120 178.422 176.300 0.004 0.000 1.067 97 M CA 1.983 57.276 55.300 -0.013 0.000 1.124 97 M CB -0.167 32.450 32.600 0.028 0.000 1.353 97 M HN 0.309 nan 8.290 nan 0.000 0.410 98 A N 0.812 123.641 122.820 0.015 0.000 1.883 98 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 98 A C 2.206 179.794 177.584 0.007 0.000 1.186 98 A CA 2.124 54.173 52.037 0.020 0.000 0.624 98 A CB -0.923 18.086 19.000 0.014 0.000 0.822 98 A HN 0.658 nan 8.150 nan 0.000 0.444 99 R N -0.350 120.148 120.500 -0.004 0.000 2.083 99 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 99 R C 1.958 178.247 176.300 -0.020 0.000 1.137 99 R CA 1.799 57.895 56.100 -0.006 0.000 0.951 99 R CB -0.395 29.902 30.300 -0.005 0.000 0.851 99 R HN 0.530 nan 8.270 nan 0.000 0.434 100 L N 0.559 121.750 121.223 -0.053 0.000 2.156 100 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 100 L C 2.419 179.252 176.870 -0.061 0.000 1.095 100 L CA 0.670 55.455 54.840 -0.091 0.000 0.770 100 L CB -0.300 41.626 42.059 -0.222 0.000 0.914 100 L HN 0.273 nan 8.230 nan 0.000 0.439 101 L N -0.234 120.969 121.223 -0.033 0.000 2.012 101 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 101 L C 2.697 179.568 176.870 0.002 0.000 1.073 101 L CA 1.551 56.387 54.840 -0.007 0.000 0.748 101 L CB -1.161 40.929 42.059 0.052 0.000 0.891 101 L HN 0.309 nan 8.230 nan 0.000 0.431 102 G N -0.591 108.214 108.800 0.008 0.000 2.442 102 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 102 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 102 G C 1.498 176.403 174.900 0.009 0.000 1.141 102 G CA 1.015 46.121 45.100 0.011 0.000 0.763 102 G HN 0.507 nan 8.290 nan 0.000 0.554 103 E N -0.482 119.721 120.200 0.005 0.000 2.158 103 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 103 E C 2.069 178.678 176.600 0.014 0.000 0.982 103 E CA 0.413 56.822 56.400 0.015 0.000 0.823 103 E CB -0.052 29.662 29.700 0.025 0.000 0.766 103 E HN 0.469 nan 8.360 nan 0.000 0.468 104 L N 0.363 121.586 121.223 0.000 0.000 2.878 104 L HA 0.284 4.624 4.340 -0.000 0.000 0.253 104 L C 0.540 177.400 176.870 -0.015 0.000 1.135 104 L CA -0.357 54.483 54.840 0.001 0.000 0.943 104 L CB 0.776 42.836 42.059 0.002 0.000 1.307 104 L HN 0.105 nan 8.230 nan 0.000 0.545 105 L N 1.204 122.414 121.223 -0.022 0.000 2.456 105 L HA 0.072 4.412 4.340 -0.000 0.000 0.277 105 L C 0.989 177.851 176.870 -0.012 0.000 1.124 105 L CA 0.011 54.833 54.840 -0.029 0.000 0.880 105 L CB 1.530 43.578 42.059 -0.018 0.000 1.192 105 L HN -0.030 nan 8.230 nan 0.000 0.463 106 V N 3.057 122.961 119.914 -0.016 0.000 2.575 106 V HA 0.036 4.155 4.120 -0.000 0.000 0.242 106 V C 0.798 176.890 176.094 -0.005 0.000 1.045 106 V CA 1.195 63.491 62.300 -0.007 0.000 1.065 106 V CB 0.684 32.503 31.823 -0.007 0.000 0.717 106 V HN 0.925 nan 8.190 nan 0.000 0.467 107 S N -1.059 114.635 115.700 -0.010 0.000 2.611 107 S HA 0.628 5.098 4.470 -0.000 0.000 0.268 107 S C -0.631 173.964 174.600 -0.008 0.000 1.156 107 S CA -0.006 58.192 58.200 -0.004 0.000 0.817 107 S CB 2.192 65.390 63.200 -0.002 0.000 1.122 107 S HN 0.415 nan 8.310 nan 0.000 0.466 108 T N -1.365 113.192 114.554 0.006 0.000 2.896 108 T HA 0.854 5.204 4.350 -0.000 0.000 0.297 108 T C -1.529 173.180 174.700 0.015 0.000 1.108 108 T CA -0.400 61.707 62.100 0.012 0.000 1.004 108 T CB 2.048 70.945 68.868 0.048 0.000 1.159 108 T HN 0.794 nan 8.240 nan 0.000 0.499 109 D N -0.582 119.828 120.400 0.016 0.000 2.713 109 D HA 0.545 5.185 4.640 -0.000 0.000 0.306 109 D C -1.994 174.318 176.300 0.021 0.000 1.299 109 D CA -0.134 53.875 54.000 0.015 0.000 0.823 109 D CB 2.526 43.329 40.800 0.005 0.000 1.353 109 D HN 1.045 nan 8.370 nan 0.000 0.447 110 D N -1.600 118.811 120.400 0.018 0.000 2.648 110 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 110 D C -1.707 174.602 176.300 0.014 0.000 1.244 110 D CA -0.572 53.441 54.000 0.022 0.000 0.772 110 D CB 1.555 42.373 40.800 0.029 0.000 1.379 110 D HN 0.202 nan 8.370 nan 0.000 0.428 111 S N 0.603 116.311 115.700 0.014 0.000 2.584 111 S HA 0.581 5.051 4.470 -0.000 0.000 0.282 111 S C 0.528 175.134 174.600 0.011 0.000 1.138 111 S CA 0.358 58.564 58.200 0.010 0.000 0.987 111 S CB 0.366 63.570 63.200 0.007 0.000 1.137 111 S HN 1.695 nan 8.310 nan 0.000 0.457 112 G N 5.270 114.076 108.800 0.010 0.000 2.591 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.298 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.298 112 G C 0.459 175.366 174.900 0.012 0.000 1.195 112 G CA 0.708 45.814 45.100 0.009 0.000 0.989 112 G HN 1.404 nan 8.290 nan 0.000 0.551 113 N N 1.247 119.954 118.700 0.012 0.000 2.370 113 N HA 0.206 4.946 4.740 -0.000 0.000 0.198 113 N C 0.549 176.072 175.510 0.023 0.000 1.156 113 N CA 0.412 53.472 53.050 0.016 0.000 0.839 113 N CB -0.087 38.408 38.487 0.013 0.000 0.989 113 N HN 0.635 nan 8.380 nan 0.000 0.468 114 L N 0.478 121.714 121.223 0.022 0.000 2.322 114 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 114 L C -0.143 176.748 176.870 0.035 0.000 1.014 114 L CA -1.162 53.693 54.840 0.025 0.000 0.815 114 L CB 1.811 43.877 42.059 0.013 0.000 1.247 114 L HN -0.021 nan 8.230 nan 0.000 0.421 115 A N 3.304 126.155 122.820 0.052 0.000 2.312 115 A HA 0.768 5.088 4.320 -0.000 0.000 0.326 115 A C -0.630 176.961 177.584 0.012 0.000 1.172 115 A CA -0.484 51.590 52.037 0.062 0.000 0.821 115 A CB 1.433 20.527 19.000 0.156 0.000 1.166 115 A HN 0.419 nan 8.150 nan 0.000 0.493 116 V N 3.809 123.720 119.914 -0.005 0.000 2.378 116 V HA 0.350 4.470 4.120 -0.000 0.000 0.288 116 V C -0.361 175.697 176.094 -0.060 0.000 1.016 116 V CA -0.216 62.062 62.300 -0.038 0.000 0.840 116 V CB 1.021 32.830 31.823 -0.024 0.000 0.994 116 V HN 0.744 nan 8.190 nan 0.000 0.431 117 L N 5.471 126.625 121.223 -0.114 0.000 2.309 117 L HA 0.690 5.030 4.340 -0.000 0.000 0.282 117 L C 0.072 176.882 176.870 -0.100 0.000 1.036 117 L CA -0.742 54.015 54.840 -0.139 0.000 0.806 117 L CB 1.484 43.382 42.059 -0.268 0.000 1.220 117 L HN 0.448 nan 8.230 nan 0.000 0.429 118 R N 1.442 121.900 120.500 -0.070 0.000 2.532 118 R HA 0.655 4.995 4.340 -0.000 0.000 0.295 118 R C -0.210 176.063 176.300 -0.045 0.000 0.968 118 R CA -0.385 55.686 56.100 -0.049 0.000 0.916 118 R CB 2.212 32.495 30.300 -0.029 0.000 1.124 118 R HN 0.829 nan 8.270 nan 0.000 0.463 119 T N -1.002 113.532 114.554 -0.033 0.000 2.864 119 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 119 T C -2.702 171.998 174.700 -0.001 0.000 1.082 119 T CA -2.278 59.811 62.100 -0.018 0.000 1.009 119 T CB 1.955 70.813 68.868 -0.016 0.000 1.234 119 T HN 0.164 nan 8.240 nan 0.000 0.526 120 P HA 0.296 nan 4.420 nan 0.000 0.269 120 P C -2.598 174.715 177.300 0.022 0.000 1.209 120 P CA -0.996 62.114 63.100 0.017 0.000 0.776 120 P CB -0.851 30.864 31.700 0.024 0.000 0.876 121 P HA -0.051 nan 4.420 nan 0.000 0.259 121 P C 1.090 178.409 177.300 0.032 0.000 1.163 121 P CA 1.860 64.974 63.100 0.022 0.000 0.760 121 P CB -0.231 31.478 31.700 0.015 0.000 0.762 122 G N 3.195 112.023 108.800 0.046 0.000 2.199 122 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 122 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 122 G C 0.905 175.858 174.900 0.089 0.000 0.982 122 G CA 0.258 45.394 45.100 0.060 0.000 0.632 122 G HN 0.723 nan 8.290 nan 0.000 0.529 123 A N 0.080 122.953 122.820 0.088 0.000 2.308 123 A HA 0.773 5.093 4.320 -0.000 0.000 0.217 123 A C 2.392 180.051 177.584 0.125 0.000 1.216 123 A CA 1.418 53.532 52.037 0.128 0.000 0.864 123 A CB -0.313 18.757 19.000 0.116 0.000 0.902 123 A HN 1.651 nan 8.150 nan 0.000 0.499 124 A N -0.486 122.382 122.820 0.080 0.000 1.930 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 124 A C 1.971 179.531 177.584 -0.040 0.000 1.175 124 A CA 1.467 53.493 52.037 -0.018 0.000 0.627 124 A CB -0.840 18.110 19.000 -0.083 0.000 0.815 124 A HN 0.660 nan 8.150 nan 0.000 0.443 125 H N -2.667 116.431 119.070 0.046 0.000 2.357 125 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 125 H C 2.001 177.393 175.328 0.106 0.000 1.082 125 H CA 1.881 57.962 56.048 0.056 0.000 1.342 125 H CB -0.344 29.450 29.762 0.052 0.000 1.389 125 H HN 0.758 nan 8.280 nan 0.000 0.511 126 Y N 0.922 121.284 120.300 0.104 0.000 2.181 126 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 126 Y C 2.596 178.505 175.900 0.015 0.000 1.146 126 Y CA 0.710 58.840 58.100 0.049 0.000 1.164 126 Y CB -0.040 38.442 38.460 0.037 0.000 0.982 126 Y HN 0.063 nan 8.280 nan 0.000 0.515 127 L N 0.698 121.882 121.223 -0.065 0.000 2.027 127 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 127 L C 2.482 179.269 176.870 -0.138 0.000 1.074 127 L CA 2.043 56.775 54.840 -0.179 0.000 0.745 127 L CB -1.239 40.738 42.059 -0.136 0.000 0.898 127 L HN 0.238 nan 8.230 nan 0.000 0.433 128 A N -1.462 121.297 122.820 -0.101 0.000 1.978 128 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 128 A C 2.538 180.092 177.584 -0.051 0.000 1.170 128 A CA 1.932 53.909 52.037 -0.101 0.000 0.636 128 A CB -1.102 17.823 19.000 -0.126 0.000 0.810 128 A HN 0.565 nan 8.150 nan 0.000 0.448 129 S N -0.326 115.364 115.700 -0.016 0.000 2.368 129 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 129 S C 2.141 176.731 174.600 -0.017 0.000 1.030 129 S CA 1.519 59.727 58.200 0.013 0.000 0.999 129 S CB -0.455 62.788 63.200 0.072 0.000 0.844 129 S HN 0.834 nan 8.310 nan 0.000 0.459 130 A N 1.193 123.969 122.820 -0.073 0.000 1.969 130 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 130 A C 2.103 179.668 177.584 -0.031 0.000 1.169 130 A CA 1.281 53.271 52.037 -0.078 0.000 0.635 130 A CB -0.660 18.242 19.000 -0.163 0.000 0.810 130 A HN 0.641 nan 8.150 nan 0.000 0.445 131 I N -0.306 120.248 120.570 -0.027 0.000 2.252 131 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 131 I C 1.842 177.984 176.117 0.041 0.000 1.102 131 I CA 1.284 62.603 61.300 0.033 0.000 1.385 131 I CB -0.431 37.576 38.000 0.012 0.000 1.064 131 I HN 0.212 nan 8.210 nan 0.000 0.414 132 D N 0.694 121.105 120.400 0.018 0.000 2.084 132 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 132 D C 2.204 178.517 176.300 0.023 0.000 0.990 132 D CA 1.077 55.091 54.000 0.023 0.000 0.826 132 D CB -0.290 40.520 40.800 0.017 0.000 0.971 132 D HN 0.002 nan 8.370 nan 0.000 0.453 133 R N 1.050 121.560 120.500 0.017 0.000 2.139 133 R HA -0.032 4.308 4.340 -0.000 0.000 0.243 133 R C 1.766 178.076 176.300 0.016 0.000 1.145 133 R CA 1.426 57.535 56.100 0.015 0.000 0.976 133 R CB -0.824 29.483 30.300 0.011 0.000 0.866 133 R HN 0.127 nan 8.270 nan 0.000 0.449 134 A N -0.276 122.557 122.820 0.021 0.000 2.168 134 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 134 A C 1.049 178.646 177.584 0.021 0.000 1.152 134 A CA 0.870 52.920 52.037 0.022 0.000 0.716 134 A CB -0.498 18.522 19.000 0.032 0.000 0.794 134 A HN 0.537 nan 8.150 nan 0.000 0.465 135 A N -0.908 121.927 122.820 0.025 0.000 2.466 135 A HA -0.142 4.178 4.320 -0.000 0.000 0.295 135 A C 0.185 177.779 177.584 0.016 0.000 1.465 135 A CA 0.790 52.840 52.037 0.021 0.000 0.744 135 A CB -2.426 16.583 19.000 0.016 0.000 1.098 135 A HN 0.597 nan 8.150 nan 0.000 0.402 136 L N 0.001 121.236 121.223 0.021 0.000 2.453 136 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 136 L C -0.567 176.302 176.870 -0.002 0.000 1.182 136 L CA -1.395 53.445 54.840 0.000 0.000 0.858 136 L CB 0.176 42.227 42.059 -0.013 0.000 1.120 136 L HN 0.246 nan 8.230 nan 0.000 0.474 137 P HA -0.188 nan 4.420 nan 0.000 0.218 137 P C 0.913 178.207 177.300 -0.010 0.000 1.148 137 P CA 1.084 64.179 63.100 -0.009 0.000 0.822 137 P CB 0.063 31.755 31.700 -0.014 0.000 0.784 138 Q N -0.673 119.114 119.800 -0.023 0.000 2.365 138 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 138 Q C 0.007 176.006 176.000 -0.002 0.000 0.929 138 Q CA 0.328 56.118 55.803 -0.022 0.000 0.948 138 Q CB -0.352 28.358 28.738 -0.046 0.000 1.043 138 Q HN 0.086 nan 8.270 nan 0.000 0.505 139 V N 1.734 121.657 119.914 0.015 0.000 2.370 139 V HA 0.114 4.234 4.120 -0.000 0.000 0.283 139 V C 1.212 177.326 176.094 0.034 0.000 1.023 139 V CA -0.400 61.928 62.300 0.046 0.000 0.857 139 V CB 1.694 33.568 31.823 0.084 0.000 0.985 139 V HN -0.004 nan 8.190 nan 0.000 0.443 140 V N 3.875 123.807 119.914 0.031 0.000 2.535 140 V HA 0.339 4.459 4.120 -0.000 0.000 0.246 140 V C 1.123 177.231 176.094 0.023 0.000 1.045 140 V CA 1.673 63.986 62.300 0.023 0.000 1.058 140 V CB -0.301 31.533 31.823 0.018 0.000 0.689 140 V HN 0.990 nan 8.190 nan 0.000 0.461 141 G N -0.784 108.032 108.800 0.027 0.000 2.451 141 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 141 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 141 G C -0.967 173.944 174.900 0.017 0.000 1.427 141 G CA 0.203 45.315 45.100 0.021 0.000 0.792 141 G HN 0.234 nan 8.290 nan 0.000 0.498 142 T N -1.815 112.740 114.554 0.002 0.000 2.906 142 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 142 T C -0.861 173.818 174.700 -0.036 0.000 1.061 142 T CA -0.807 61.279 62.100 -0.023 0.000 1.000 142 T CB 1.913 70.755 68.868 -0.042 0.000 1.103 142 T HN 0.574 nan 8.240 nan 0.000 0.486 143 I N 1.745 122.282 120.570 -0.056 0.000 2.466 143 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 143 I C 0.145 176.183 176.117 -0.132 0.000 1.026 143 I CA -0.991 60.267 61.300 -0.071 0.000 1.078 143 I CB 1.363 39.336 38.000 -0.045 0.000 1.249 143 I HN 1.045 nan 8.210 nan 0.000 0.429 144 A N 4.686 127.370 122.820 -0.226 0.000 2.292 144 A HA 0.782 5.102 4.320 -0.000 0.000 0.319 144 A C 0.503 177.867 177.584 -0.367 0.000 1.206 144 A CA -0.136 51.660 52.037 -0.402 0.000 0.835 144 A CB 1.071 19.602 19.000 -0.783 0.000 1.164 144 A HN 0.879 nan 8.150 nan 0.000 0.505 145 G N 0.707 109.388 108.800 -0.199 0.000 3.286 145 G HA2 0.297 4.257 3.960 -0.000 0.000 0.173 145 G HA3 0.297 4.257 3.960 -0.000 0.000 0.173 145 G C 0.496 175.401 174.900 0.009 0.000 1.704 145 G CA 0.885 45.955 45.100 -0.051 0.000 1.041 145 G HN 0.655 nan 8.290 nan 0.000 0.561 146 D N -1.180 119.249 120.400 0.049 0.000 2.369 146 D HA 0.025 4.664 4.640 -0.000 0.000 0.231 146 D C 1.221 177.550 176.300 0.049 0.000 0.967 146 D CA 1.254 55.307 54.000 0.089 0.000 0.905 146 D CB 0.298 41.136 40.800 0.064 0.000 1.044 146 D HN 0.290 nan 8.370 nan 0.000 0.487 147 D N -1.462 118.945 120.400 0.012 0.000 2.527 147 D HA 0.157 4.797 4.640 -0.000 0.000 0.224 147 D C -0.535 175.748 176.300 -0.028 0.000 1.217 147 D CA -0.084 53.915 54.000 -0.002 0.000 0.819 147 D CB 0.379 41.181 40.800 0.003 0.000 1.061 147 D HN -0.083 nan 8.370 nan 0.000 0.515 148 T N 0.661 115.188 114.554 -0.045 0.000 2.886 148 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 148 T C -0.411 174.230 174.700 -0.098 0.000 1.012 148 T CA -0.535 61.527 62.100 -0.062 0.000 0.982 148 T CB 1.855 70.696 68.868 -0.044 0.000 1.018 148 T HN 0.006 nan 8.240 nan 0.000 0.451 149 I N 2.804 123.305 120.570 -0.115 0.000 2.465 149 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 149 I C -1.124 174.924 176.117 -0.114 0.000 1.014 149 I CA -1.067 60.149 61.300 -0.139 0.000 1.093 149 I CB 1.881 39.770 38.000 -0.184 0.000 1.267 149 I HN 0.257 nan 8.210 nan 0.000 0.431 150 L N 7.321 128.490 121.223 -0.090 0.000 2.264 150 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 150 L C -0.397 176.443 176.870 -0.050 0.000 1.044 150 L CA -0.305 54.500 54.840 -0.058 0.000 0.807 150 L CB 1.517 43.553 42.059 -0.039 0.000 1.192 150 L HN 0.276 nan 8.230 nan 0.000 0.425 151 V N 5.310 125.209 119.914 -0.025 0.000 2.448 151 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 151 V C -0.223 175.900 176.094 0.048 0.000 1.025 151 V CA -0.931 61.382 62.300 0.020 0.000 0.859 151 V CB 1.847 33.715 31.823 0.076 0.000 0.988 151 V HN 0.381 nan 8.190 nan 0.000 0.431 152 V N 4.203 124.142 119.914 0.042 0.000 2.406 152 V HA 0.617 4.737 4.120 -0.000 0.000 0.272 152 V C 0.753 176.873 176.094 0.045 0.000 1.043 152 V CA -0.362 61.959 62.300 0.035 0.000 0.915 152 V CB 1.316 33.152 31.823 0.022 0.000 0.988 152 V HN 1.013 nan 8.190 nan 0.000 0.466 153 A N 5.487 128.331 122.820 0.041 0.000 2.354 153 A HA 0.514 4.834 4.320 -0.000 0.000 0.269 153 A C 0.421 178.016 177.584 0.018 0.000 1.109 153 A CA -0.443 51.613 52.037 0.032 0.000 0.800 153 A CB 0.198 19.214 19.000 0.026 0.000 1.045 153 A HN 0.858 nan 8.150 nan 0.000 0.489 154 R N 2.182 122.689 120.500 0.012 0.000 2.267 154 R HA 0.174 4.514 4.340 -0.000 0.000 0.319 154 R C -0.532 175.770 176.300 0.002 0.000 1.067 154 R CA -0.147 55.957 56.100 0.007 0.000 0.936 154 R CB 0.201 30.504 30.300 0.004 0.000 1.006 154 R HN 0.831 nan 8.270 nan 0.000 0.452 155 E N 5.036 125.238 120.200 0.003 0.000 2.568 155 E HA -0.083 4.267 4.350 -0.000 0.000 0.262 155 E C -1.512 175.087 176.600 -0.002 0.000 0.961 155 E CA -0.551 55.850 56.400 0.001 0.000 0.945 155 E CB 0.611 30.312 29.700 0.002 0.000 0.924 155 E HN 0.513 nan 8.360 nan 0.000 0.467 156 P HA 0.037 nan 4.420 nan 0.000 0.268 156 P C -0.592 176.705 177.300 -0.005 0.000 1.329 156 P CA -0.120 62.978 63.100 -0.004 0.000 0.899 156 P CB 0.440 32.137 31.700 -0.005 0.000 1.378 157 T N 1.644 116.193 114.554 -0.008 0.000 2.933 157 T HA 0.170 4.520 4.350 -0.000 0.000 0.306 157 T C 0.879 175.578 174.700 -0.002 0.000 1.045 157 T CA 0.610 62.704 62.100 -0.010 0.000 1.143 157 T CB 0.160 69.019 68.868 -0.016 0.000 1.003 157 T HN 0.299 nan 8.240 nan 0.000 0.540 158 T N 0.071 114.624 114.554 -0.002 0.000 2.927 158 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 158 T C 1.774 176.483 174.700 0.015 0.000 0.998 158 T CA -0.451 61.653 62.100 0.006 0.000 1.019 158 T CB 1.406 70.277 68.868 0.005 0.000 1.061 158 T HN 0.506 nan 8.240 nan 0.000 0.518 159 G N 0.004 108.817 108.800 0.023 0.000 2.432 159 G HA2 0.000 3.960 3.960 -0.000 0.000 0.219 159 G HA3 0.000 3.960 3.960 -0.000 0.000 0.219 159 G C 1.642 176.567 174.900 0.041 0.000 1.135 159 G CA 0.709 45.831 45.100 0.038 0.000 0.767 159 G HN 1.067 nan 8.290 nan 0.000 0.550 160 A N 0.333 123.168 122.820 0.025 0.000 1.929 160 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 160 A C 2.323 179.917 177.584 0.016 0.000 1.176 160 A CA 1.730 53.781 52.037 0.023 0.000 0.628 160 A CB -0.332 18.676 19.000 0.014 0.000 0.816 160 A HN 0.439 nan 8.150 nan 0.000 0.444 161 Q N -1.074 118.728 119.800 0.003 0.000 2.084 161 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 161 Q C 2.047 178.025 176.000 -0.036 0.000 0.978 161 Q CA 1.372 57.165 55.803 -0.017 0.000 0.844 161 Q CB -0.299 28.424 28.738 -0.024 0.000 0.898 161 Q HN 0.530 nan 8.270 nan 0.000 0.426 162 L N 0.661 121.872 121.223 -0.020 0.000 2.056 162 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 162 L C 2.199 179.091 176.870 0.037 0.000 1.078 162 L CA 1.937 56.748 54.840 -0.049 0.000 0.749 162 L CB -0.851 41.236 42.059 0.046 0.000 0.901 162 L HN 0.142 nan 8.230 nan 0.000 0.433 163 A N -0.699 122.202 122.820 0.136 0.000 1.908 163 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 163 A C 2.335 179.995 177.584 0.126 0.000 1.181 163 A CA 1.752 53.907 52.037 0.196 0.000 0.627 163 A CB -1.556 17.512 19.000 0.112 0.000 0.818 163 A HN 0.513 nan 8.150 nan 0.000 0.445 164 G N -1.236 107.591 108.800 0.044 0.000 2.408 164 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 164 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 164 G C 1.549 176.438 174.900 -0.018 0.000 1.150 164 G CA 1.122 46.232 45.100 0.016 0.000 0.776 164 G HN 0.379 nan 8.290 nan 0.000 0.542 165 M N -0.127 119.420 119.600 -0.089 0.000 2.080 165 M HA -0.010 4.470 4.480 -0.000 0.000 0.260 165 M C 2.258 178.448 176.300 -0.184 0.000 1.068 165 M CA 1.415 56.602 55.300 -0.189 0.000 1.109 165 M CB -0.604 31.799 32.600 -0.330 0.000 1.342 165 M HN 0.233 nan 8.290 nan 0.000 0.405 166 F N 0.951 120.894 119.950 -0.012 0.000 2.146 166 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 166 F C 2.491 178.283 175.800 -0.013 0.000 1.096 166 F CA 1.089 59.080 58.000 -0.015 0.000 1.275 166 F CB -0.962 38.028 39.000 -0.017 0.000 1.008 166 F HN 0.190 nan 8.300 nan 0.000 0.480 167 E N 0.603 120.904 120.200 0.169 0.000 2.086 167 E HA -0.260 4.089 4.350 -0.000 0.000 0.200 167 E C 1.259 177.892 176.600 0.055 0.000 1.012 167 E CA 1.467 57.919 56.400 0.088 0.000 0.812 167 E CB -0.936 28.799 29.700 0.059 0.000 0.743 167 E HN 0.552 nan 8.360 nan 0.000 0.453 168 N N 0.033 118.752 118.700 0.031 0.000 2.617 168 N HA -0.025 4.715 4.740 -0.000 0.000 0.198 168 N C 1.060 176.580 175.510 0.016 0.000 1.317 168 N CA -0.118 52.940 53.050 0.012 0.000 0.892 168 N CB 0.173 38.655 38.487 -0.009 0.000 1.041 168 N HN 0.096 nan 8.380 nan 0.000 0.450 169 L N -1.355 119.891 121.223 0.039 0.000 3.227 169 L HA 0.170 4.510 4.340 -0.000 0.000 0.287 169 L C 1.094 177.990 176.870 0.044 0.000 1.161 169 L CA -0.308 54.556 54.840 0.041 0.000 1.048 169 L CB 0.364 42.458 42.059 0.058 0.000 1.541 169 L HN 0.082 nan 8.230 nan 0.000 0.590 170 R N 0.000 120.531 120.500 0.052 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.123 56.100 0.039 0.000 0.921 170 R CB 0.000 30.324 30.300 0.040 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535