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 3lap_1_F 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 -0.206 120.286 120.500 -0.013 0.000 2.052 18 R HA 0.265 4.605 4.340 0.000 0.000 0.226 18 R C 1.948 178.238 176.300 -0.016 0.000 1.145 18 R CA 1.604 57.694 56.100 -0.016 0.000 0.952 18 R CB -0.742 29.549 30.300 -0.015 0.000 0.847 18 R HN 0.599 nan 8.270 nan 0.000 0.431 19 A N 0.064 122.876 122.820 -0.014 0.000 2.070 19 A HA -0.038 4.282 4.320 0.000 0.000 0.220 19 A C 2.103 179.679 177.584 -0.013 0.000 1.159 19 A CA 1.571 53.600 52.037 -0.013 0.000 0.656 19 A CB -0.745 18.248 19.000 -0.011 0.000 0.800 19 A HN 0.611 nan 8.150 nan 0.000 0.453 20 G N -0.724 108.069 108.800 -0.012 0.000 2.396 20 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 20 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 20 G C 1.675 176.567 174.900 -0.014 0.000 1.166 20 G CA 0.709 45.802 45.100 -0.011 0.000 0.793 20 G HN 0.525 nan 8.290 nan 0.000 0.533 21 R N 0.165 120.655 120.500 -0.016 0.000 2.105 21 R HA -0.091 4.249 4.340 0.000 0.000 0.239 21 R C 2.593 178.880 176.300 -0.023 0.000 1.135 21 R CA 1.708 57.797 56.100 -0.019 0.000 0.967 21 R CB -0.244 30.043 30.300 -0.022 0.000 0.861 21 R HN 0.413 nan 8.270 nan 0.000 0.442 22 Q N -0.638 119.148 119.800 -0.022 0.000 2.123 22 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 22 Q C 2.122 178.111 176.000 -0.019 0.000 0.966 22 Q CA 1.279 57.067 55.803 -0.024 0.000 0.845 22 Q CB -0.002 28.723 28.738 -0.022 0.000 0.907 22 Q HN 0.424 nan 8.270 nan 0.000 0.439 23 A N 1.231 124.042 122.820 -0.015 0.000 1.902 23 A HA -0.180 4.140 4.320 0.000 0.000 0.217 23 A C 2.017 179.594 177.584 -0.011 0.000 1.181 23 A CA 1.084 53.114 52.037 -0.011 0.000 0.623 23 A CB -0.263 18.732 19.000 -0.009 0.000 0.818 23 A HN 0.110 nan 8.150 nan 0.000 0.443 24 R N -0.316 120.176 120.500 -0.013 0.000 2.120 24 R HA 0.012 4.352 4.340 0.000 0.000 0.234 24 R C 1.914 178.205 176.300 -0.015 0.000 1.123 24 R CA 1.162 57.255 56.100 -0.013 0.000 0.975 24 R CB -0.885 29.407 30.300 -0.014 0.000 0.866 24 R HN 0.673 nan 8.270 nan 0.000 0.446 25 I N 0.010 120.567 120.570 -0.022 0.000 2.286 25 I HA -0.210 3.960 4.170 0.000 0.000 0.245 25 I C 2.166 178.271 176.117 -0.019 0.000 1.104 25 I CA 0.832 62.115 61.300 -0.029 0.000 1.397 25 I CB -0.201 37.771 38.000 -0.047 0.000 1.072 25 I HN -0.136 nan 8.210 nan 0.000 0.417 26 V N 1.052 120.958 119.914 -0.014 0.000 2.469 26 V HA -0.307 3.813 4.120 0.000 0.000 0.251 26 V C 2.575 178.669 176.094 0.000 0.000 1.064 26 V CA 1.976 64.274 62.300 -0.004 0.000 1.066 26 V CB -0.934 30.887 31.823 -0.003 0.000 0.667 26 V HN 0.491 nan 8.190 nan 0.000 0.461 27 A N -0.038 122.780 122.820 -0.003 0.000 1.855 27 A HA -0.073 4.247 4.320 0.000 0.000 0.213 27 A C 2.129 179.714 177.584 0.002 0.000 1.195 27 A CA 1.451 53.488 52.037 -0.000 0.000 0.610 27 A CB -0.461 18.537 19.000 -0.002 0.000 0.837 27 A HN 0.441 nan 8.150 nan 0.000 0.444 28 I N -0.024 120.545 120.570 -0.001 0.000 2.423 28 I HA -0.266 3.904 4.170 0.000 0.000 0.254 28 I C 2.248 178.371 176.117 0.010 0.000 1.151 28 I CA 1.072 62.373 61.300 0.001 0.000 1.421 28 I CB -0.359 37.637 38.000 -0.005 0.000 1.079 28 I HN 0.312 nan 8.210 nan 0.000 0.431 29 L N 0.176 121.407 121.223 0.013 0.000 2.095 29 L HA -0.120 4.220 4.340 0.000 0.000 0.204 29 L C 2.720 179.607 176.870 0.029 0.000 1.080 29 L CA 1.410 56.268 54.840 0.030 0.000 0.759 29 L CB -0.500 41.582 42.059 0.039 0.000 0.914 29 L HN 0.300 nan 8.230 nan 0.000 0.439 30 S N -1.162 114.550 115.700 0.020 0.000 2.481 30 S HA -0.105 4.365 4.470 0.000 0.000 0.231 30 S C 1.935 176.544 174.600 0.014 0.000 0.996 30 S CA 0.911 59.121 58.200 0.018 0.000 0.942 30 S CB -0.219 62.989 63.200 0.013 0.000 0.768 30 S HN 0.523 nan 8.310 nan 0.000 0.520 31 S N 0.887 116.595 115.700 0.013 0.000 2.497 31 S HA 0.646 5.116 4.470 0.000 0.000 0.221 31 S C 0.759 175.366 174.600 0.013 0.000 1.037 31 S CA 0.055 58.261 58.200 0.011 0.000 0.920 31 S CB -0.132 63.072 63.200 0.008 0.000 0.800 31 S HN 0.715 nan 8.310 nan 0.000 0.505 32 A N 0.893 123.723 122.820 0.017 0.000 2.468 32 A HA 0.790 5.110 4.320 0.000 0.000 0.277 32 A C -0.826 176.774 177.584 0.027 0.000 1.203 32 A CA -0.827 51.222 52.037 0.019 0.000 0.932 32 A CB 0.798 19.809 19.000 0.019 0.000 1.438 32 A HN 0.345 nan 8.150 nan 0.000 0.468 33 Q N 0.607 120.425 119.800 0.029 0.000 2.932 33 Q HA 0.393 4.733 4.340 0.000 0.000 0.248 33 Q C -1.550 174.480 176.000 0.050 0.000 0.982 33 Q CA -0.322 55.503 55.803 0.036 0.000 0.730 33 Q CB 1.602 30.354 28.738 0.022 0.000 1.249 33 Q HN 0.437 nan 8.270 nan 0.000 0.476 34 V N 2.287 122.250 119.914 0.081 0.000 2.432 34 V HA 0.211 4.331 4.120 0.000 0.000 0.271 34 V C 1.083 177.277 176.094 0.168 0.000 1.046 34 V CA -0.079 62.289 62.300 0.114 0.000 0.945 34 V CB 0.913 32.807 31.823 0.119 0.000 0.992 34 V HN 0.655 nan 8.190 nan 0.000 0.471 35 R N 2.473 123.046 120.500 0.121 0.000 2.308 35 R HA 0.222 4.562 4.340 0.000 0.000 0.202 35 R C 0.500 176.882 176.300 0.136 0.000 0.898 35 R CA 0.425 56.573 56.100 0.081 0.000 1.046 35 R CB 0.658 30.977 30.300 0.032 0.000 1.026 35 R HN 0.775 nan 8.270 nan 0.000 0.512 36 S N -1.307 114.514 115.700 0.202 0.000 2.596 36 S HA 0.201 4.671 4.470 0.000 0.000 0.270 36 S C 0.283 174.975 174.600 0.153 0.000 1.155 36 S CA -0.940 57.386 58.200 0.211 0.000 0.827 36 S CB 2.302 65.564 63.200 0.102 0.000 1.130 36 S HN -0.022 nan 8.310 nan 0.000 0.467 37 Q N 0.650 120.508 119.800 0.096 0.000 2.123 37 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 37 Q C 1.256 177.245 176.000 -0.019 0.000 0.966 37 Q CA 1.268 57.050 55.803 -0.036 0.000 0.845 37 Q CB -0.300 28.402 28.738 -0.061 0.000 0.907 37 Q HN 0.671 nan 8.270 nan 0.000 0.439 38 N N 0.986 119.692 118.700 0.009 0.000 2.205 38 N HA -0.200 4.540 4.740 0.000 0.000 0.186 38 N C 1.468 176.982 175.510 0.006 0.000 1.015 38 N CA 1.110 54.163 53.050 0.005 0.000 0.862 38 N CB -0.088 38.406 38.487 0.013 0.000 0.986 38 N HN 0.361 nan 8.380 nan 0.000 0.429 39 E N 0.076 120.287 120.200 0.019 0.000 2.106 39 E HA -0.123 4.228 4.350 0.000 0.000 0.192 39 E C 1.792 178.396 176.600 0.007 0.000 0.984 39 E CA 0.485 56.897 56.400 0.020 0.000 0.806 39 E CB -0.044 29.680 29.700 0.040 0.000 0.750 39 E HN 0.153 nan 8.360 nan 0.000 0.458 40 L N 0.428 121.646 121.223 -0.008 0.000 2.291 40 L HA 0.039 4.379 4.340 0.000 0.000 0.214 40 L C 2.032 178.883 176.870 -0.032 0.000 1.120 40 L CA 1.675 56.496 54.840 -0.031 0.000 0.799 40 L CB -0.290 41.720 42.059 -0.082 0.000 0.925 40 L HN 0.159 nan 8.230 nan 0.000 0.446 41 A N -0.452 122.351 122.820 -0.027 0.000 1.897 41 A HA 0.029 4.349 4.320 0.000 0.000 0.215 41 A C 2.441 180.016 177.584 -0.014 0.000 1.181 41 A CA 1.348 53.371 52.037 -0.023 0.000 0.620 41 A CB -0.968 18.020 19.000 -0.019 0.000 0.821 41 A HN 0.512 nan 8.150 nan 0.000 0.443 42 A N -0.211 122.605 122.820 -0.008 0.000 1.930 42 A HA 0.019 4.339 4.320 0.000 0.000 0.217 42 A C 2.111 179.692 177.584 -0.004 0.000 1.175 42 A CA 1.312 53.347 52.037 -0.004 0.000 0.627 42 A CB -0.565 18.435 19.000 0.000 0.000 0.815 42 A HN 0.450 nan 8.150 nan 0.000 0.443 43 L N -0.854 120.366 121.223 -0.005 0.000 2.131 43 L HA -0.150 4.190 4.340 0.000 0.000 0.210 43 L C 2.406 179.271 176.870 -0.008 0.000 1.092 43 L CA 0.935 55.772 54.840 -0.004 0.000 0.759 43 L CB -0.412 41.645 42.059 -0.003 0.000 0.903 43 L HN 0.388 nan 8.230 nan 0.000 0.435 44 L N -1.051 120.165 121.223 -0.013 0.000 2.209 44 L HA -0.038 4.302 4.340 0.000 0.000 0.207 44 L C 2.784 179.647 176.870 -0.011 0.000 1.094 44 L CA 0.671 55.502 54.840 -0.014 0.000 0.790 44 L CB -0.456 41.590 42.059 -0.021 0.000 0.932 44 L HN 0.164 nan 8.230 nan 0.000 0.447 45 A N 0.289 123.104 122.820 -0.010 0.000 1.877 45 A HA -0.168 4.152 4.320 0.000 0.000 0.216 45 A C 2.447 180.027 177.584 -0.006 0.000 1.186 45 A CA 1.622 53.654 52.037 -0.008 0.000 0.620 45 A CB -0.772 18.224 19.000 -0.007 0.000 0.822 45 A HN 0.356 nan 8.150 nan 0.000 0.443 46 A N -0.871 121.946 122.820 -0.005 0.000 2.186 46 A HA -0.125 4.195 4.320 0.000 0.000 0.219 46 A C 1.751 179.333 177.584 -0.004 0.000 1.159 46 A CA 1.634 53.669 52.037 -0.003 0.000 0.680 46 A CB -0.382 18.617 19.000 -0.002 0.000 0.787 46 A HN 0.658 nan 8.150 nan 0.000 0.467 47 E N -1.772 118.425 120.200 -0.005 0.000 2.501 47 E HA 0.338 4.688 4.350 0.000 0.000 0.200 47 E C 1.163 177.760 176.600 -0.006 0.000 1.016 47 E CA 0.389 56.785 56.400 -0.005 0.000 0.921 47 E CB -0.193 29.503 29.700 -0.006 0.000 1.034 47 E HN 0.582 nan 8.360 nan 0.000 0.468 48 G N 1.179 109.976 108.800 -0.006 0.000 2.420 48 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 48 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 48 G C 0.374 175.269 174.900 -0.008 0.000 1.117 48 G CA 0.093 45.189 45.100 -0.006 0.000 0.657 48 G HN 0.281 nan 8.290 nan 0.000 0.512 49 I N 2.602 123.167 120.570 -0.009 0.000 2.587 49 I HA 0.229 4.399 4.170 0.000 0.000 0.284 49 I C 0.216 176.326 176.117 -0.012 0.000 1.134 49 I CA 0.500 61.793 61.300 -0.011 0.000 1.410 49 I CB 0.502 38.494 38.000 -0.013 0.000 1.392 49 I HN 0.256 nan 8.210 nan 0.000 0.545 50 E N 6.820 127.013 120.200 -0.012 0.000 2.133 50 E HA 0.559 4.909 4.350 0.000 0.000 0.274 50 E C -0.962 175.630 176.600 -0.014 0.000 0.930 50 E CA -0.587 55.806 56.400 -0.012 0.000 0.770 50 E CB 2.066 31.760 29.700 -0.009 0.000 1.104 50 E HN 0.441 nan 8.360 nan 0.000 0.403 51 V N -0.561 119.343 119.914 -0.016 0.000 3.159 51 V HA 0.594 4.714 4.120 0.000 0.000 0.308 51 V C 0.106 176.189 176.094 -0.019 0.000 1.190 51 V CA -1.197 61.092 62.300 -0.019 0.000 1.037 51 V CB 1.543 33.351 31.823 -0.025 0.000 1.060 51 V HN 0.736 nan 8.190 nan 0.000 0.437 52 T N -1.684 112.858 114.554 -0.019 0.000 2.912 52 T HA 0.312 4.662 4.350 0.000 0.000 0.280 52 T C 0.774 175.460 174.700 -0.023 0.000 0.989 52 T CA -0.023 62.067 62.100 -0.017 0.000 0.995 52 T CB 1.659 70.519 68.868 -0.013 0.000 1.077 52 T HN 0.861 nan 8.240 nan 0.000 0.531 53 Q N 0.427 120.216 119.800 -0.019 0.000 2.084 53 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 53 Q C 2.349 178.334 176.000 -0.025 0.000 0.978 53 Q CA 2.057 57.846 55.803 -0.023 0.000 0.844 53 Q CB -1.002 27.729 28.738 -0.011 0.000 0.898 53 Q HN 0.896 nan 8.270 nan 0.000 0.426 54 A N 0.251 123.061 122.820 -0.017 0.000 1.903 54 A HA -0.227 4.093 4.320 0.000 0.000 0.219 54 A C 2.299 179.869 177.584 -0.023 0.000 1.191 54 A CA 2.418 54.445 52.037 -0.016 0.000 0.638 54 A CB -1.088 17.905 19.000 -0.012 0.000 0.823 54 A HN 0.539 nan 8.150 nan 0.000 0.451 55 T N 0.182 114.720 114.554 -0.026 0.000 2.812 55 T HA 0.009 4.359 4.350 0.000 0.000 0.264 55 T C 1.809 176.484 174.700 -0.043 0.000 1.042 55 T CA 1.279 63.361 62.100 -0.030 0.000 1.140 55 T CB -0.335 68.517 68.868 -0.027 0.000 0.870 55 T HN 0.370 nan 8.240 nan 0.000 0.445 56 L N 1.044 122.235 121.223 -0.054 0.000 2.083 56 L HA -0.107 4.233 4.340 0.000 0.000 0.209 56 L C 2.885 179.699 176.870 -0.095 0.000 1.083 56 L CA 1.079 55.868 54.840 -0.085 0.000 0.752 56 L CB -0.702 41.295 42.059 -0.103 0.000 0.899 56 L HN 0.295 nan 8.230 nan 0.000 0.433 57 S N 0.141 115.801 115.700 -0.067 0.000 2.359 57 S HA -0.224 4.246 4.470 0.000 0.000 0.224 57 S C 2.148 176.725 174.600 -0.038 0.000 1.035 57 S CA 1.485 59.656 58.200 -0.048 0.000 1.018 57 S CB -0.080 63.108 63.200 -0.019 0.000 0.876 57 S HN 0.353 nan 8.310 nan 0.000 0.448 58 R N 0.608 121.087 120.500 -0.034 0.000 2.075 58 R HA -0.026 4.314 4.340 0.000 0.000 0.232 58 R C 2.123 178.404 176.300 -0.032 0.000 1.126 58 R CA 1.606 57.690 56.100 -0.026 0.000 0.963 58 R CB -0.437 29.850 30.300 -0.023 0.000 0.858 58 R HN 0.455 nan 8.270 nan 0.000 0.435 59 D N 0.901 121.274 120.400 -0.044 0.000 2.097 59 D HA -0.143 4.497 4.640 0.000 0.000 0.195 59 D C 2.025 178.294 176.300 -0.052 0.000 0.989 59 D CA 1.181 55.153 54.000 -0.047 0.000 0.827 59 D CB -0.144 40.621 40.800 -0.057 0.000 0.966 59 D HN 0.170 nan 8.370 nan 0.000 0.456 60 L N 0.908 122.084 121.223 -0.078 0.000 2.083 60 L HA -0.126 4.214 4.340 0.000 0.000 0.209 60 L C 2.510 179.370 176.870 -0.018 0.000 1.083 60 L CA 0.879 55.673 54.840 -0.078 0.000 0.752 60 L CB -0.331 41.623 42.059 -0.176 0.000 0.899 60 L HN -0.008 nan 8.230 nan 0.000 0.433 61 E N 0.824 121.016 120.200 -0.013 0.000 2.051 61 E HA -0.240 4.110 4.350 0.000 0.000 0.192 61 E C 1.905 178.504 176.600 -0.003 0.000 0.991 61 E CA 1.597 57.999 56.400 0.003 0.000 0.799 61 E CB 0.102 29.802 29.700 0.000 0.000 0.748 61 E HN 0.574 nan 8.360 nan 0.000 0.449 62 E N 0.097 120.289 120.200 -0.012 0.000 2.047 62 E HA -0.167 4.183 4.350 0.000 0.000 0.191 62 E C 2.160 178.755 176.600 -0.009 0.000 0.987 62 E CA 0.619 57.011 56.400 -0.012 0.000 0.799 62 E CB -0.086 29.604 29.700 -0.017 0.000 0.752 62 E HN 0.118 nan 8.360 nan 0.000 0.449 63 L N -0.139 121.078 121.223 -0.011 0.000 2.187 63 L HA -0.065 4.275 4.340 0.000 0.000 0.213 63 L C 1.642 178.516 176.870 0.007 0.000 1.100 63 L CA 1.960 56.796 54.840 -0.006 0.000 0.765 63 L CB -0.984 41.067 42.059 -0.013 0.000 0.904 63 L HN 0.401 nan 8.230 nan 0.000 0.437 64 G N -1.765 107.043 108.800 0.013 0.000 2.137 64 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 64 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 64 G C 0.539 175.467 174.900 0.046 0.000 1.002 64 G CA 0.241 45.355 45.100 0.024 0.000 0.702 64 G HN 0.743 nan 8.290 nan 0.000 0.515 65 A N -0.588 122.270 122.820 0.063 0.000 2.477 65 A HA 0.684 5.004 4.320 0.000 0.000 0.246 65 A C 0.736 178.426 177.584 0.178 0.000 1.078 65 A CA 0.602 52.713 52.037 0.124 0.000 0.770 65 A CB 0.674 19.747 19.000 0.123 0.000 1.011 65 A HN 1.929 nan 8.150 nan 0.000 0.494 66 V N 0.205 120.212 119.914 0.155 0.000 2.638 66 V HA 0.544 4.664 4.120 0.000 0.000 0.306 66 V C -0.267 175.804 176.094 -0.039 0.000 1.052 66 V CA -1.124 61.218 62.300 0.070 0.000 0.885 66 V CB 1.495 33.334 31.823 0.026 0.000 0.999 66 V HN 0.826 nan 8.190 nan 0.000 0.424 67 K N 4.339 124.607 120.400 -0.221 0.000 2.315 67 K HA 0.434 4.754 4.320 0.000 0.000 0.291 67 K C -0.714 175.768 176.600 -0.197 0.000 1.074 67 K CA -0.232 55.804 56.287 -0.419 0.000 0.936 67 K CB 0.287 32.444 32.500 -0.570 0.000 1.049 67 K HN 0.672 nan 8.250 nan 0.000 0.471 68 L N 4.718 125.857 121.223 -0.139 0.000 2.360 68 L HA 0.576 4.916 4.340 0.000 0.000 0.271 68 L C 0.118 176.947 176.870 -0.068 0.000 1.057 68 L CA -0.584 54.211 54.840 -0.075 0.000 0.803 68 L CB 1.531 43.566 42.059 -0.040 0.000 1.207 68 L HN 0.778 nan 8.230 nan 0.000 0.445 69 R N 0.453 120.925 120.500 -0.047 0.000 2.709 69 R HA 0.605 4.945 4.340 0.000 0.000 0.270 69 R C -0.835 175.450 176.300 -0.025 0.000 1.038 69 R CA -0.804 55.273 56.100 -0.037 0.000 0.872 69 R CB 1.018 31.292 30.300 -0.043 0.000 1.259 69 R HN 0.587 nan 8.270 nan 0.000 0.473 70 G N 0.253 109.042 108.800 -0.019 0.000 2.568 70 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 70 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 70 G C -0.491 174.401 174.900 -0.013 0.000 1.347 70 G CA -0.658 44.434 45.100 -0.014 0.000 1.039 70 G HN 0.768 nan 8.290 nan 0.000 0.523 71 A N -0.699 122.115 122.820 -0.010 0.000 2.511 71 A HA 0.413 4.733 4.320 0.000 0.000 0.242 71 A C 0.462 178.040 177.584 -0.009 0.000 1.069 71 A CA 0.744 52.776 52.037 -0.009 0.000 0.763 71 A CB -0.429 18.568 19.000 -0.006 0.000 1.001 71 A HN 0.904 nan 8.150 nan 0.000 0.498 72 D N 0.727 121.122 120.400 -0.009 0.000 2.751 72 D HA -0.181 4.459 4.640 0.000 0.000 0.233 72 D C 0.809 177.103 176.300 -0.011 0.000 1.149 72 D CA 1.657 55.652 54.000 -0.009 0.000 0.682 72 D CB -1.347 39.448 40.800 -0.007 0.000 1.068 72 D HN 0.849 nan 8.370 nan 0.000 0.429 73 G N -0.787 108.004 108.800 -0.014 0.000 3.314 73 G HA2 0.459 4.419 3.960 0.000 0.000 0.238 73 G HA3 0.459 4.419 3.960 0.000 0.000 0.238 73 G C 1.206 176.094 174.900 -0.020 0.000 1.184 73 G CA 0.476 45.566 45.100 -0.017 0.000 0.806 73 G HN 0.756 nan 8.290 nan 0.000 0.536 74 G N 0.087 108.876 108.800 -0.019 0.000 2.578 74 G HA2 -0.275 3.685 3.960 0.000 0.000 0.275 74 G HA3 -0.275 3.685 3.960 0.000 0.000 0.275 74 G C 0.262 175.144 174.900 -0.029 0.000 1.271 74 G CA 0.103 45.191 45.100 -0.020 0.000 0.941 74 G HN 0.561 nan 8.290 nan 0.000 0.564 75 T N 1.490 116.026 114.554 -0.030 0.000 2.901 75 T HA 0.521 4.871 4.350 0.000 0.000 0.301 75 T C 1.204 175.869 174.700 -0.058 0.000 1.012 75 T CA 0.834 62.907 62.100 -0.044 0.000 1.135 75 T CB 0.624 69.472 68.868 -0.034 0.000 0.936 75 T HN 1.310 nan 8.240 nan 0.000 0.539 76 G N 2.215 110.960 108.800 -0.093 0.000 2.621 76 G HA2 0.588 4.549 3.960 0.000 0.000 0.271 76 G HA3 0.588 4.549 3.960 0.000 0.000 0.271 76 G C -0.266 174.556 174.900 -0.130 0.000 1.236 76 G CA -0.730 44.302 45.100 -0.113 0.000 0.958 76 G HN 0.888 nan 8.290 nan 0.000 0.512 77 I N -3.017 117.487 120.570 -0.111 0.000 2.603 77 I HA 0.556 4.726 4.170 0.000 0.000 0.300 77 I C -1.063 174.998 176.117 -0.094 0.000 1.017 77 I CA -1.410 59.847 61.300 -0.072 0.000 1.098 77 I CB 1.857 39.858 38.000 0.002 0.000 1.279 77 I HN 0.402 nan 8.210 nan 0.000 0.437 78 Y N 3.954 124.253 120.300 -0.001 0.000 2.497 78 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 78 Y C 0.442 176.341 175.900 -0.001 0.000 1.199 78 Y CA 0.211 58.310 58.100 -0.001 0.000 1.425 78 Y CB 1.265 39.724 38.460 -0.001 0.000 1.291 78 Y HN 0.545 nan 8.280 nan 0.000 0.562 79 V N 4.758 124.766 119.914 0.158 0.000 2.851 79 V HA 0.643 4.763 4.120 0.000 0.000 0.307 79 V C -1.615 174.528 176.094 0.081 0.000 1.129 79 V CA -0.891 61.464 62.300 0.091 0.000 0.932 79 V CB 1.762 33.612 31.823 0.045 0.000 1.024 79 V HN 0.622 nan 8.190 nan 0.000 0.426 80 V N 5.283 125.232 119.914 0.058 0.000 2.370 80 V HA 0.797 4.917 4.120 0.000 0.000 0.279 80 V C -2.283 173.827 176.094 0.028 0.000 1.029 80 V CA -1.622 60.704 62.300 0.042 0.000 0.870 80 V CB 0.837 32.678 31.823 0.030 0.000 0.984 80 V HN 0.922 nan 8.190 nan 0.000 0.451 81 P HA 0.277 nan 4.420 nan 0.000 0.268 81 P C -0.457 176.851 177.300 0.012 0.000 1.205 81 P CA 0.045 63.154 63.100 0.016 0.000 0.771 81 P CB 0.379 32.087 31.700 0.014 0.000 0.858 82 E N 1.415 121.620 120.200 0.010 0.000 2.364 82 E HA 0.054 4.404 4.350 0.000 0.000 0.270 82 E C -0.326 176.278 176.600 0.006 0.000 1.398 82 E CA -0.077 56.327 56.400 0.007 0.000 1.721 82 E CB -0.511 29.193 29.700 0.007 0.000 1.525 82 E HN 0.362 nan 8.360 nan 0.000 0.446 83 D N -0.325 120.079 120.400 0.006 0.000 3.028 83 D HA -0.177 4.463 4.640 0.000 0.000 0.211 83 D C 0.702 177.006 176.300 0.006 0.000 1.136 83 D CA 1.644 55.647 54.000 0.005 0.000 0.987 83 D CB -1.081 39.721 40.800 0.004 0.000 1.128 83 D HN 0.533 nan 8.370 nan 0.000 0.406 84 G N -0.557 108.246 108.800 0.006 0.000 2.636 84 G HA2 0.392 4.352 3.960 0.000 0.000 0.246 84 G HA3 0.392 4.352 3.960 0.000 0.000 0.246 84 G C 0.275 175.179 174.900 0.007 0.000 1.216 84 G CA 0.097 45.201 45.100 0.006 0.000 0.854 84 G HN 0.156 nan 8.290 nan 0.000 0.572 85 S N 0.848 116.552 115.700 0.006 0.000 2.617 85 S HA 0.405 4.876 4.470 0.000 0.000 0.269 85 S C -2.164 172.440 174.600 0.006 0.000 1.292 85 S CA -0.605 57.598 58.200 0.006 0.000 1.010 85 S CB 1.260 64.464 63.200 0.006 0.000 0.944 85 S HN 0.438 nan 8.310 nan 0.000 0.536 86 P HA 0.185 nan 4.420 nan 0.000 0.275 86 P C -0.792 176.510 177.300 0.003 0.000 1.276 86 P CA -0.358 62.745 63.100 0.004 0.000 0.782 86 P CB 0.131 31.834 31.700 0.005 0.000 0.851 87 V N 6.081 125.996 119.914 0.002 0.000 2.717 87 V HA -0.226 3.894 4.120 0.000 0.000 0.302 87 V C 1.616 177.711 176.094 0.002 0.000 1.097 87 V CA 1.018 63.319 62.300 0.002 0.000 1.262 87 V CB -1.079 30.744 31.823 0.000 0.000 0.846 87 V HN 0.746 nan 8.190 nan 0.000 0.485 88 R N 2.180 122.682 120.500 0.003 0.000 1.242 88 R HA -0.187 4.153 4.340 0.000 0.000 0.031 88 R C 1.167 177.470 176.300 0.005 0.000 0.958 88 R CA 1.549 57.651 56.100 0.004 0.000 1.982 88 R CB -1.604 28.697 30.300 0.003 0.000 0.179 88 R HN 0.921 nan 8.270 nan 0.000 0.729 89 G N 2.364 111.167 108.800 0.004 0.000 2.396 89 G HA2 0.448 4.408 3.960 0.000 0.000 0.292 89 G HA3 0.448 4.408 3.960 0.000 0.000 0.292 89 G C 0.370 175.274 174.900 0.005 0.000 1.106 89 G CA 0.079 45.181 45.100 0.005 0.000 1.055 89 G HN 0.350 nan 8.290 nan 0.000 0.424 90 V N 1.388 121.306 119.914 0.007 0.000 2.924 90 V HA 0.481 4.601 4.120 0.000 0.000 0.305 90 V C 1.073 177.171 176.094 0.007 0.000 1.073 90 V CA 0.315 62.619 62.300 0.007 0.000 1.098 90 V CB 1.612 33.440 31.823 0.008 0.000 1.000 90 V HN 0.541 nan 8.190 nan 0.000 0.484 91 S N 2.138 117.842 115.700 0.006 0.000 2.526 91 S HA 0.227 4.697 4.470 0.000 0.000 0.220 91 S C 1.932 176.535 174.600 0.005 0.000 1.017 91 S CA 0.578 58.782 58.200 0.006 0.000 0.930 91 S CB -0.522 62.682 63.200 0.007 0.000 0.856 91 S HN 1.721 nan 8.310 nan 0.000 0.497 92 G N 1.351 110.155 108.800 0.005 0.000 5.659 92 G HA2 -0.368 3.592 3.960 0.000 0.000 0.223 92 G HA3 -0.368 3.592 3.960 0.000 0.000 0.223 92 G C 1.229 176.132 174.900 0.005 0.000 1.011 92 G CA 1.244 46.347 45.100 0.005 0.000 0.508 92 G HN 0.685 nan 8.290 nan 0.000 0.935 93 G N -0.551 108.252 108.800 0.005 0.000 2.418 93 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 93 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 93 G C 1.754 176.656 174.900 0.003 0.000 1.158 93 G CA 1.816 46.918 45.100 0.003 0.000 0.771 93 G HN 0.459 nan 8.290 nan 0.000 0.545 94 T N 0.863 115.420 114.554 0.005 0.000 2.777 94 T HA -0.055 4.295 4.350 0.000 0.000 0.266 94 T C 2.001 176.704 174.700 0.006 0.000 1.040 94 T CA 1.409 63.513 62.100 0.006 0.000 1.141 94 T CB -0.241 68.627 68.868 0.001 0.000 0.868 94 T HN 0.137 nan 8.240 nan 0.000 0.444 95 D N 0.690 121.092 120.400 0.004 0.000 2.117 95 D HA -0.038 4.602 4.640 0.000 0.000 0.198 95 D C 2.223 178.525 176.300 0.003 0.000 0.982 95 D CA 0.796 54.798 54.000 0.004 0.000 0.828 95 D CB -0.252 40.551 40.800 0.005 0.000 0.967 95 D HN 0.287 nan 8.370 nan 0.000 0.464 96 R N 0.152 120.651 120.500 -0.001 0.000 2.081 96 R HA -0.087 4.253 4.340 0.000 0.000 0.235 96 R C 2.281 178.566 176.300 -0.026 0.000 1.131 96 R CA 1.105 57.199 56.100 -0.011 0.000 0.960 96 R CB -0.265 30.027 30.300 -0.013 0.000 0.856 96 R HN 0.153 nan 8.270 nan 0.000 0.436 97 M N 0.093 119.682 119.600 -0.018 0.000 2.080 97 M HA -0.160 4.320 4.480 0.000 0.000 0.260 97 M C 2.135 178.440 176.300 0.008 0.000 1.068 97 M CA 2.160 57.453 55.300 -0.012 0.000 1.109 97 M CB -0.199 32.416 32.600 0.025 0.000 1.342 97 M HN 0.336 nan 8.290 nan 0.000 0.405 98 A N 0.530 123.361 122.820 0.018 0.000 1.902 98 A HA -0.238 4.082 4.320 0.000 0.000 0.217 98 A C 2.185 179.779 177.584 0.016 0.000 1.181 98 A CA 2.025 54.078 52.037 0.026 0.000 0.623 98 A CB -0.858 18.154 19.000 0.019 0.000 0.818 98 A HN 0.662 nan 8.150 nan 0.000 0.443 99 R N -0.358 120.146 120.500 0.006 0.000 2.073 99 R HA -0.073 4.267 4.340 0.000 0.000 0.234 99 R C 1.942 178.242 176.300 -0.000 0.000 1.134 99 R CA 1.672 57.775 56.100 0.006 0.000 0.952 99 R CB -0.380 29.924 30.300 0.007 0.000 0.850 99 R HN 0.523 nan 8.270 nan 0.000 0.433 100 L N 0.580 121.788 121.223 -0.025 0.000 2.109 100 L HA -0.136 4.204 4.340 0.000 0.000 0.207 100 L C 2.391 179.242 176.870 -0.032 0.000 1.086 100 L CA 0.795 55.606 54.840 -0.049 0.000 0.760 100 L CB -0.299 41.666 42.059 -0.156 0.000 0.910 100 L HN 0.269 nan 8.230 nan 0.000 0.437 101 L N -0.403 120.810 121.223 -0.016 0.000 2.046 101 L HA -0.152 4.188 4.340 0.000 0.000 0.208 101 L C 2.675 179.552 176.870 0.011 0.000 1.077 101 L CA 1.479 56.320 54.840 0.002 0.000 0.747 101 L CB -1.146 40.946 42.059 0.055 0.000 0.896 101 L HN 0.303 nan 8.230 nan 0.000 0.432 102 G N -0.683 108.127 108.800 0.017 0.000 2.422 102 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 102 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 102 G C 1.506 176.416 174.900 0.016 0.000 1.146 102 G CA 0.836 45.947 45.100 0.018 0.000 0.769 102 G HN 0.463 nan 8.290 nan 0.000 0.547 103 E N -0.338 119.872 120.200 0.016 0.000 2.076 103 E HA 0.057 4.407 4.350 0.000 0.000 0.190 103 E C 2.210 178.823 176.600 0.022 0.000 0.979 103 E CA 0.498 56.912 56.400 0.024 0.000 0.807 103 E CB -0.085 29.637 29.700 0.036 0.000 0.761 103 E HN 0.451 nan 8.360 nan 0.000 0.454 104 L N 0.543 121.774 121.223 0.013 0.000 2.672 104 L HA 0.265 4.605 4.340 0.000 0.000 0.236 104 L C 0.780 177.645 176.870 -0.008 0.000 1.092 104 L CA -0.303 54.544 54.840 0.012 0.000 0.887 104 L CB 0.636 42.706 42.059 0.019 0.000 1.168 104 L HN 0.144 nan 8.230 nan 0.000 0.502 105 L N 1.078 122.291 121.223 -0.016 0.000 2.369 105 L HA 0.097 4.437 4.340 0.000 0.000 0.279 105 L C 0.954 177.817 176.870 -0.013 0.000 1.108 105 L CA -0.062 54.761 54.840 -0.028 0.000 0.852 105 L CB 1.665 43.709 42.059 -0.024 0.000 1.169 105 L HN -0.052 nan 8.230 nan 0.000 0.452 106 V N 2.886 122.789 119.914 -0.017 0.000 2.685 106 V HA 0.035 4.155 4.120 0.000 0.000 0.244 106 V C 0.752 176.843 176.094 -0.006 0.000 1.054 106 V CA 1.105 63.400 62.300 -0.008 0.000 1.076 106 V CB 0.494 32.311 31.823 -0.009 0.000 0.725 106 V HN 0.908 nan 8.190 nan 0.000 0.467 107 S N -0.801 114.891 115.700 -0.012 0.000 2.567 107 S HA 0.591 5.061 4.470 0.000 0.000 0.270 107 S C -0.633 173.962 174.600 -0.009 0.000 1.152 107 S CA -0.086 58.111 58.200 -0.005 0.000 0.835 107 S CB 2.138 65.335 63.200 -0.004 0.000 1.115 107 S HN 0.400 nan 8.310 nan 0.000 0.459 108 T N -0.976 113.583 114.554 0.008 0.000 2.916 108 T HA 0.875 5.225 4.350 0.000 0.000 0.292 108 T C -1.303 173.410 174.700 0.021 0.000 1.055 108 T CA -0.379 61.732 62.100 0.018 0.000 1.009 108 T CB 1.955 70.862 68.868 0.065 0.000 1.118 108 T HN 0.800 nan 8.240 nan 0.000 0.497 109 D N -0.743 119.671 120.400 0.024 0.000 2.738 109 D HA 0.380 5.020 4.640 0.000 0.000 0.308 109 D C -2.000 174.316 176.300 0.027 0.000 1.311 109 D CA -0.125 53.888 54.000 0.021 0.000 0.799 109 D CB 2.336 43.141 40.800 0.008 0.000 1.332 109 D HN 0.930 nan 8.370 nan 0.000 0.441 110 D N -1.040 119.373 120.400 0.022 0.000 2.622 110 D HA 0.495 5.136 4.640 0.000 0.000 0.255 110 D C -1.507 174.803 176.300 0.016 0.000 1.246 110 D CA -0.405 53.610 54.000 0.024 0.000 0.795 110 D CB 1.657 42.475 40.800 0.031 0.000 1.369 110 D HN 0.182 nan 8.370 nan 0.000 0.425 111 S N -0.205 115.504 115.700 0.015 0.000 2.605 111 S HA 0.556 5.026 4.470 0.000 0.000 0.279 111 S C 0.411 175.017 174.600 0.011 0.000 1.166 111 S CA 0.814 59.020 58.200 0.011 0.000 0.975 111 S CB 0.669 63.873 63.200 0.007 0.000 1.111 111 S HN 1.410 nan 8.310 nan 0.000 0.465 112 G N 5.160 113.966 108.800 0.010 0.000 2.622 112 G HA2 -0.366 3.594 3.960 0.000 0.000 0.307 112 G HA3 -0.366 3.594 3.960 0.000 0.000 0.307 112 G C 0.430 175.337 174.900 0.012 0.000 1.226 112 G CA 0.745 45.851 45.100 0.009 0.000 0.997 112 G HN 1.449 nan 8.290 nan 0.000 0.551 113 N N 1.214 119.921 118.700 0.012 0.000 2.362 113 N HA 0.228 4.968 4.740 0.000 0.000 0.204 113 N C 0.404 175.927 175.510 0.023 0.000 1.166 113 N CA 0.369 53.428 53.050 0.016 0.000 0.831 113 N CB -0.087 38.408 38.487 0.013 0.000 1.008 113 N HN 0.616 nan 8.380 nan 0.000 0.472 114 L N 0.410 121.647 121.223 0.023 0.000 2.341 114 L HA 0.685 5.026 4.340 0.000 0.000 0.278 114 L C -0.268 176.626 176.870 0.040 0.000 1.005 114 L CA -1.167 53.689 54.840 0.028 0.000 0.818 114 L CB 1.889 43.957 42.059 0.015 0.000 1.259 114 L HN -0.006 nan 8.230 nan 0.000 0.418 115 A N 3.518 126.375 122.820 0.062 0.000 2.290 115 A HA 0.726 5.046 4.320 0.000 0.000 0.310 115 A C -0.567 177.028 177.584 0.018 0.000 1.202 115 A CA -0.450 51.633 52.037 0.077 0.000 0.837 115 A CB 1.177 20.292 19.000 0.192 0.000 1.139 115 A HN 0.416 nan 8.150 nan 0.000 0.509 116 V N 4.291 124.205 119.914 -0.001 0.000 2.357 116 V HA 0.365 4.485 4.120 0.000 0.000 0.284 116 V C -0.294 175.765 176.094 -0.059 0.000 1.018 116 V CA -0.192 62.088 62.300 -0.034 0.000 0.841 116 V CB 0.920 32.731 31.823 -0.020 0.000 0.991 116 V HN 0.747 nan 8.190 nan 0.000 0.437 117 L N 5.725 126.881 121.223 -0.111 0.000 2.329 117 L HA 0.713 5.053 4.340 0.000 0.000 0.279 117 L C -0.092 176.718 176.870 -0.100 0.000 1.014 117 L CA -0.814 53.944 54.840 -0.138 0.000 0.814 117 L CB 1.775 43.672 42.059 -0.269 0.000 1.257 117 L HN 0.462 nan 8.230 nan 0.000 0.424 118 R N 1.335 121.791 120.500 -0.072 0.000 2.589 118 R HA 0.666 5.006 4.340 0.000 0.000 0.293 118 R C -0.198 176.074 176.300 -0.046 0.000 0.963 118 R CA -0.511 55.558 56.100 -0.051 0.000 0.905 118 R CB 2.134 32.416 30.300 -0.030 0.000 1.144 118 R HN 0.799 nan 8.270 nan 0.000 0.459 119 T N -1.210 113.323 114.554 -0.035 0.000 2.888 119 T HA 0.661 5.011 4.350 0.000 0.000 0.288 119 T C -2.626 172.071 174.700 -0.005 0.000 1.063 119 T CA -2.250 59.838 62.100 -0.020 0.000 1.010 119 T CB 2.043 70.901 68.868 -0.017 0.000 1.214 119 T HN 0.151 nan 8.240 nan 0.000 0.533 120 P HA 0.326 nan 4.420 nan 0.000 0.271 120 P C -2.633 174.675 177.300 0.012 0.000 1.233 120 P CA -1.159 61.947 63.100 0.009 0.000 0.789 120 P CB -0.837 30.872 31.700 0.016 0.000 0.951 121 P HA 0.017 nan 4.420 nan 0.000 0.262 121 P C 1.018 178.330 177.300 0.020 0.000 1.182 121 P CA 1.519 64.626 63.100 0.012 0.000 0.761 121 P CB -0.110 31.596 31.700 0.009 0.000 0.795 122 G N 2.875 111.692 108.800 0.028 0.000 2.234 122 G HA2 -0.337 3.624 3.960 0.000 0.000 0.260 122 G HA3 -0.337 3.624 3.960 0.000 0.000 0.260 122 G C 0.984 175.920 174.900 0.060 0.000 0.987 122 G CA 0.339 45.462 45.100 0.038 0.000 0.625 122 G HN 0.710 nan 8.290 nan 0.000 0.532 123 A N 0.104 122.960 122.820 0.061 0.000 2.238 123 A HA 0.742 5.062 4.320 0.000 0.000 0.210 123 A C 2.509 180.152 177.584 0.098 0.000 1.179 123 A CA 1.531 53.627 52.037 0.098 0.000 0.827 123 A CB -0.383 18.668 19.000 0.085 0.000 0.856 123 A HN 1.672 nan 8.150 nan 0.000 0.488 124 A N -0.716 122.135 122.820 0.052 0.000 1.902 124 A HA -0.195 4.125 4.320 0.000 0.000 0.217 124 A C 2.041 179.611 177.584 -0.025 0.000 1.181 124 A CA 1.562 53.589 52.037 -0.016 0.000 0.623 124 A CB -0.860 18.105 19.000 -0.057 0.000 0.818 124 A HN 0.618 nan 8.150 nan 0.000 0.443 125 H N -2.689 116.408 119.070 0.043 0.000 2.423 125 H HA -0.127 4.430 4.556 0.001 0.000 0.297 125 H C 1.889 177.277 175.328 0.100 0.000 1.075 125 H CA 1.873 57.953 56.048 0.053 0.000 1.342 125 H CB -0.192 29.600 29.762 0.050 0.000 1.395 125 H HN 0.763 nan 8.280 nan 0.000 0.530 126 Y N 0.317 120.670 120.300 0.089 0.000 2.220 126 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 126 Y C 2.505 178.415 175.900 0.016 0.000 1.129 126 Y CA 0.616 58.745 58.100 0.048 0.000 1.161 126 Y CB -0.009 38.470 38.460 0.032 0.000 0.997 126 Y HN 0.074 nan 8.280 nan 0.000 0.522 127 L N 0.778 121.962 121.223 -0.065 0.000 2.056 127 L HA -0.054 4.286 4.340 0.000 0.000 0.207 127 L C 2.437 179.214 176.870 -0.156 0.000 1.078 127 L CA 2.076 56.809 54.840 -0.177 0.000 0.749 127 L CB -1.268 40.718 42.059 -0.121 0.000 0.901 127 L HN 0.244 nan 8.230 nan 0.000 0.433 128 A N -1.428 121.320 122.820 -0.119 0.000 1.902 128 A HA -0.244 4.076 4.320 0.000 0.000 0.217 128 A C 2.532 180.078 177.584 -0.064 0.000 1.181 128 A CA 1.971 53.937 52.037 -0.119 0.000 0.623 128 A CB -1.219 17.683 19.000 -0.164 0.000 0.818 128 A HN 0.549 nan 8.150 nan 0.000 0.443 129 S N -0.348 115.337 115.700 -0.024 0.000 2.370 129 S HA -0.113 4.357 4.470 0.000 0.000 0.226 129 S C 2.162 176.737 174.600 -0.042 0.000 1.033 129 S CA 1.755 59.959 58.200 0.006 0.000 1.011 129 S CB -0.495 62.746 63.200 0.069 0.000 0.852 129 S HN 0.861 nan 8.310 nan 0.000 0.457 130 A N 1.146 123.893 122.820 -0.121 0.000 1.902 130 A HA 0.026 4.346 4.320 0.000 0.000 0.217 130 A C 2.125 179.678 177.584 -0.052 0.000 1.181 130 A CA 1.475 53.437 52.037 -0.125 0.000 0.623 130 A CB -0.716 18.149 19.000 -0.225 0.000 0.818 130 A HN 0.637 nan 8.150 nan 0.000 0.443 131 I N -0.132 120.414 120.570 -0.039 0.000 2.252 131 I HA -0.227 3.943 4.170 0.000 0.000 0.245 131 I C 1.844 177.983 176.117 0.036 0.000 1.102 131 I CA 1.393 62.710 61.300 0.029 0.000 1.385 131 I CB -0.503 37.509 38.000 0.019 0.000 1.064 131 I HN 0.226 nan 8.210 nan 0.000 0.414 132 D N 0.987 121.395 120.400 0.013 0.000 2.123 132 D HA -0.175 4.465 4.640 0.000 0.000 0.196 132 D C 2.308 178.619 176.300 0.019 0.000 0.992 132 D CA 1.310 55.322 54.000 0.020 0.000 0.833 132 D CB -0.263 40.548 40.800 0.018 0.000 0.954 132 D HN 0.321 nan 8.370 nan 0.000 0.455 133 R N 0.392 120.898 120.500 0.010 0.000 2.189 133 R HA 0.114 4.454 4.340 0.000 0.000 0.218 133 R C 2.101 178.407 176.300 0.011 0.000 1.074 133 R CA 0.836 56.941 56.100 0.009 0.000 0.991 133 R CB -0.069 30.233 30.300 0.003 0.000 0.883 133 R HN 0.073 nan 8.270 nan 0.000 0.457 134 A N 1.343 124.172 122.820 0.015 0.000 2.119 134 A HA 0.183 4.503 4.320 0.000 0.000 0.217 134 A C 1.293 178.888 177.584 0.018 0.000 1.153 134 A CA 0.677 52.725 52.037 0.018 0.000 0.692 134 A CB -0.147 18.871 19.000 0.029 0.000 0.799 134 A HN 0.309 nan 8.150 nan 0.000 0.458 135 A N -0.965 121.868 122.820 0.022 0.000 2.415 135 A HA -0.144 4.176 4.320 0.000 0.000 0.292 135 A C 0.208 177.800 177.584 0.014 0.000 1.452 135 A CA 0.799 52.847 52.037 0.019 0.000 0.750 135 A CB -2.416 16.593 19.000 0.014 0.000 1.099 135 A HN 0.591 nan 8.150 nan 0.000 0.391 136 L N -0.448 120.785 121.223 0.016 0.000 2.490 136 L HA 0.112 4.452 4.340 0.000 0.000 0.274 136 L C -0.665 176.202 176.870 -0.006 0.000 1.201 136 L CA -1.369 53.469 54.840 -0.004 0.000 0.869 136 L CB 0.162 42.209 42.059 -0.020 0.000 1.123 136 L HN 0.206 nan 8.230 nan 0.000 0.484 137 P HA -0.193 nan 4.420 nan 0.000 0.218 137 P C 0.881 178.173 177.300 -0.013 0.000 1.148 137 P CA 1.077 64.170 63.100 -0.011 0.000 0.822 137 P CB 0.092 31.783 31.700 -0.016 0.000 0.784 138 Q N -0.984 118.800 119.800 -0.026 0.000 2.280 138 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 138 Q C -0.124 175.873 176.000 -0.006 0.000 0.903 138 Q CA 0.251 56.039 55.803 -0.025 0.000 0.948 138 Q CB -0.242 28.467 28.738 -0.049 0.000 1.058 138 Q HN 0.091 nan 8.270 nan 0.000 0.493 139 V N 1.532 121.453 119.914 0.011 0.000 2.384 139 V HA 0.142 4.262 4.120 0.000 0.000 0.287 139 V C 1.169 177.283 176.094 0.032 0.000 1.020 139 V CA -0.446 61.878 62.300 0.040 0.000 0.850 139 V CB 1.760 33.628 31.823 0.076 0.000 0.987 139 V HN -0.021 nan 8.190 nan 0.000 0.436 140 V N 3.811 123.743 119.914 0.030 0.000 2.407 140 V HA 0.330 4.450 4.120 0.000 0.000 0.245 140 V C 1.139 177.247 176.094 0.023 0.000 1.041 140 V CA 1.787 64.100 62.300 0.022 0.000 1.040 140 V CB -0.282 31.552 31.823 0.018 0.000 0.671 140 V HN 1.002 nan 8.190 nan 0.000 0.455 141 G N -0.878 107.938 108.800 0.027 0.000 2.441 141 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 141 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 141 G C -0.954 173.956 174.900 0.017 0.000 1.393 141 G CA 0.190 45.303 45.100 0.022 0.000 0.796 141 G HN 0.260 nan 8.290 nan 0.000 0.494 142 T N -1.824 112.730 114.554 0.001 0.000 2.906 142 T HA 0.777 5.128 4.350 0.000 0.000 0.295 142 T C -0.848 173.826 174.700 -0.044 0.000 1.061 142 T CA -0.799 61.284 62.100 -0.028 0.000 1.000 142 T CB 1.917 70.755 68.868 -0.050 0.000 1.103 142 T HN 0.626 nan 8.240 nan 0.000 0.486 143 I N 1.612 122.140 120.570 -0.070 0.000 2.498 143 I HA 0.617 4.787 4.170 0.000 0.000 0.290 143 I C 0.046 176.059 176.117 -0.172 0.000 1.032 143 I CA -1.004 60.240 61.300 -0.093 0.000 1.073 143 I CB 1.590 39.560 38.000 -0.049 0.000 1.251 143 I HN 1.050 nan 8.210 nan 0.000 0.426 144 A N 4.308 126.927 122.820 -0.334 0.000 2.317 144 A HA 0.815 5.135 4.320 0.000 0.000 0.327 144 A C 0.378 177.794 177.584 -0.280 0.000 1.178 144 A CA -0.165 51.604 52.037 -0.447 0.000 0.817 144 A CB 1.294 19.743 19.000 -0.918 0.000 1.189 144 A HN 0.881 nan 8.150 nan 0.000 0.489 145 G N 0.354 109.077 108.800 -0.128 0.000 3.182 145 G HA2 0.326 4.286 3.960 0.000 0.000 0.167 145 G HA3 0.326 4.286 3.960 0.000 0.000 0.167 145 G C 0.420 175.335 174.900 0.025 0.000 1.537 145 G CA 0.849 45.938 45.100 -0.019 0.000 1.046 145 G HN 0.657 nan 8.290 nan 0.000 0.580 146 D N -1.342 119.074 120.400 0.027 0.000 2.338 146 D HA 0.032 4.672 4.640 0.000 0.000 0.224 146 D C 1.146 177.459 176.300 0.021 0.000 0.967 146 D CA 1.223 55.250 54.000 0.044 0.000 0.896 146 D CB 0.317 41.138 40.800 0.035 0.000 1.028 146 D HN 0.300 nan 8.370 nan 0.000 0.493 147 D N -1.515 118.885 120.400 -0.000 0.000 2.556 147 D HA 0.158 4.798 4.640 0.000 0.000 0.237 147 D C -0.588 175.694 176.300 -0.030 0.000 1.296 147 D CA -0.122 53.873 54.000 -0.010 0.000 0.807 147 D CB 0.359 41.157 40.800 -0.004 0.000 1.084 147 D HN -0.098 nan 8.370 nan 0.000 0.510 148 T N 0.460 114.988 114.554 -0.043 0.000 2.912 148 T HA 0.609 4.959 4.350 0.000 0.000 0.299 148 T C -0.559 174.087 174.700 -0.090 0.000 1.052 148 T CA -0.549 61.516 62.100 -0.059 0.000 0.996 148 T CB 1.906 70.748 68.868 -0.043 0.000 1.070 148 T HN 0.018 nan 8.240 nan 0.000 0.465 149 I N 2.676 123.180 120.570 -0.111 0.000 2.498 149 I HA 0.398 4.568 4.170 0.000 0.000 0.290 149 I C -1.173 174.876 176.117 -0.113 0.000 1.032 149 I CA -1.025 60.192 61.300 -0.138 0.000 1.073 149 I CB 1.830 39.718 38.000 -0.186 0.000 1.251 149 I HN 0.262 nan 8.210 nan 0.000 0.426 150 L N 7.219 128.389 121.223 -0.088 0.000 2.265 150 L HA 0.423 4.763 4.340 0.000 0.000 0.288 150 L C -0.268 176.572 176.870 -0.049 0.000 1.058 150 L CA -0.260 54.547 54.840 -0.056 0.000 0.809 150 L CB 1.457 43.494 42.059 -0.036 0.000 1.179 150 L HN 0.267 nan 8.230 nan 0.000 0.429 151 V N 5.068 124.968 119.914 -0.024 0.000 2.384 151 V HA 0.403 4.523 4.120 0.000 0.000 0.287 151 V C -0.118 176.009 176.094 0.056 0.000 1.020 151 V CA -0.872 61.443 62.300 0.026 0.000 0.850 151 V CB 1.795 33.672 31.823 0.090 0.000 0.987 151 V HN 0.365 nan 8.190 nan 0.000 0.436 152 V N 4.678 124.619 119.914 0.045 0.000 2.385 152 V HA 0.572 4.692 4.120 0.000 0.000 0.269 152 V C 0.787 176.908 176.094 0.044 0.000 1.043 152 V CA -0.365 61.957 62.300 0.036 0.000 0.906 152 V CB 1.273 33.110 31.823 0.022 0.000 0.995 152 V HN 0.981 nan 8.190 nan 0.000 0.467 153 A N 5.378 128.222 122.820 0.040 0.000 2.401 153 A HA 0.549 4.869 4.320 0.000 0.000 0.259 153 A C 0.396 177.990 177.584 0.017 0.000 1.103 153 A CA -0.427 51.628 52.037 0.030 0.000 0.789 153 A CB 0.142 19.157 19.000 0.025 0.000 1.035 153 A HN 0.909 nan 8.150 nan 0.000 0.491 154 R N 2.349 122.856 120.500 0.011 0.000 2.347 154 R HA 0.219 4.559 4.340 0.000 0.000 0.304 154 R C -0.404 175.897 176.300 0.002 0.000 1.072 154 R CA -0.064 56.039 56.100 0.006 0.000 0.980 154 R CB 0.215 30.517 30.300 0.004 0.000 0.986 154 R HN 0.785 nan 8.270 nan 0.000 0.448 155 E N 5.137 125.338 120.200 0.002 0.000 2.442 155 E HA -0.038 4.312 4.350 0.000 0.000 0.262 155 E C -1.534 175.064 176.600 -0.003 0.000 1.004 155 E CA -0.964 55.436 56.400 0.000 0.000 0.928 155 E CB 0.627 30.328 29.700 0.001 0.000 0.937 155 E HN 0.564 nan 8.360 nan 0.000 0.446 156 P HA 0.034 nan 4.420 nan 0.000 0.261 156 P C -0.490 176.806 177.300 -0.006 0.000 1.268 156 P CA -0.096 63.001 63.100 -0.004 0.000 0.833 156 P CB 0.389 32.086 31.700 -0.006 0.000 1.231 157 T N 1.431 115.980 114.554 -0.009 0.000 2.934 157 T HA 0.201 4.551 4.350 0.000 0.000 0.306 157 T C 0.829 175.526 174.700 -0.005 0.000 1.042 157 T CA 0.508 62.600 62.100 -0.012 0.000 1.145 157 T CB 0.169 69.024 68.868 -0.020 0.000 0.982 157 T HN 0.278 nan 8.240 nan 0.000 0.544 158 T N 0.159 114.711 114.554 -0.004 0.000 2.912 158 T HA 0.528 4.878 4.350 0.000 0.000 0.280 158 T C 1.777 176.484 174.700 0.011 0.000 0.989 158 T CA -0.439 61.663 62.100 0.003 0.000 0.995 158 T CB 1.313 70.183 68.868 0.003 0.000 1.077 158 T HN 0.495 nan 8.240 nan 0.000 0.531 159 G N -0.055 108.757 108.800 0.020 0.000 2.422 159 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 159 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 159 G C 1.700 176.623 174.900 0.038 0.000 1.146 159 G CA 0.697 45.819 45.100 0.036 0.000 0.769 159 G HN 1.063 nan 8.290 nan 0.000 0.547 160 A N 0.359 123.193 122.820 0.023 0.000 1.933 160 A HA -0.061 4.259 4.320 0.000 0.000 0.218 160 A C 2.326 179.917 177.584 0.013 0.000 1.175 160 A CA 1.884 53.933 52.037 0.020 0.000 0.628 160 A CB -0.376 18.631 19.000 0.012 0.000 0.814 160 A HN 0.449 nan 8.150 nan 0.000 0.444 161 Q N -1.199 118.600 119.800 -0.001 0.000 2.079 161 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 161 Q C 2.068 178.042 176.000 -0.044 0.000 0.974 161 Q CA 1.311 57.101 55.803 -0.022 0.000 0.840 161 Q CB -0.291 28.431 28.738 -0.028 0.000 0.898 161 Q HN 0.527 nan 8.270 nan 0.000 0.430 162 L N 0.712 121.917 121.223 -0.031 0.000 2.017 162 L HA -0.161 4.179 4.340 0.000 0.000 0.208 162 L C 2.205 179.072 176.870 -0.005 0.000 1.073 162 L CA 2.109 56.908 54.840 -0.069 0.000 0.745 162 L CB -0.945 41.134 42.059 0.033 0.000 0.894 162 L HN 0.161 nan 8.230 nan 0.000 0.432 163 A N -0.844 122.043 122.820 0.112 0.000 1.908 163 A HA -0.138 4.182 4.320 0.000 0.000 0.218 163 A C 2.339 179.990 177.584 0.112 0.000 1.181 163 A CA 1.725 53.871 52.037 0.181 0.000 0.627 163 A CB -1.510 17.557 19.000 0.111 0.000 0.818 163 A HN 0.521 nan 8.150 nan 0.000 0.445 164 G N -1.116 107.704 108.800 0.033 0.000 2.408 164 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 164 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 164 G C 1.552 176.438 174.900 -0.023 0.000 1.150 164 G CA 1.166 46.272 45.100 0.009 0.000 0.776 164 G HN 0.391 nan 8.290 nan 0.000 0.542 165 M N -0.027 119.515 119.600 -0.098 0.000 2.086 165 M HA 0.016 4.496 4.480 0.000 0.000 0.261 165 M C 2.268 178.464 176.300 -0.174 0.000 1.067 165 M CA 1.373 56.561 55.300 -0.187 0.000 1.116 165 M CB -0.705 31.700 32.600 -0.325 0.000 1.348 165 M HN 0.210 nan 8.290 nan 0.000 0.407 166 F N 1.114 121.057 119.950 -0.012 0.000 2.146 166 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 166 F C 2.527 178.320 175.800 -0.012 0.000 1.096 166 F CA 1.225 59.216 58.000 -0.014 0.000 1.275 166 F CB -1.105 37.886 39.000 -0.016 0.000 1.008 166 F HN 0.188 nan 8.300 nan 0.000 0.480 167 E N 0.450 120.746 120.200 0.160 0.000 2.070 167 E HA -0.281 4.069 4.350 0.000 0.000 0.197 167 E C 1.955 178.589 176.600 0.056 0.000 1.004 167 E CA 1.349 57.801 56.400 0.087 0.000 0.805 167 E CB -0.854 28.880 29.700 0.057 0.000 0.744 167 E HN 0.349 nan 8.360 nan 0.000 0.451 168 N N 0.142 118.862 118.700 0.034 0.000 2.348 168 N HA -0.145 4.595 4.740 0.000 0.000 0.185 168 N C 1.555 177.079 175.510 0.023 0.000 1.019 168 N CA 0.854 53.913 53.050 0.015 0.000 0.880 168 N CB -0.084 38.398 38.487 -0.009 0.000 0.965 168 N HN 0.136 nan 8.380 nan 0.000 0.437 169 L N -0.842 120.408 121.223 0.045 0.000 2.590 169 L HA 0.216 4.556 4.340 0.000 0.000 0.227 169 L C 1.412 178.313 176.870 0.052 0.000 1.099 169 L CA -0.325 54.544 54.840 0.049 0.000 0.872 169 L CB -0.099 42.001 42.059 0.069 0.000 1.088 169 L HN 0.111 nan 8.230 nan 0.000 0.479 170 R N 0.000 120.535 120.500 0.058 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.126 56.100 0.043 0.000 0.921 170 R CB 0.000 30.325 30.300 0.041 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535