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 1akt_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWN DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.184 177.300 -0.194 0.000 1.155 2 P CA 0.000 62.885 63.100 -0.359 0.000 0.800 2 P CB 0.000 31.350 31.700 -0.584 0.000 0.726 3 K N 0.830 121.250 120.400 0.034 0.000 2.244 3 K HA 0.870 5.194 4.320 0.008 0.000 0.260 3 K C -0.853 176.011 176.600 0.439 0.000 0.951 3 K CA -0.695 55.732 56.287 0.233 0.000 0.826 3 K CB 2.655 35.273 32.500 0.197 0.000 1.108 3 K HN 0.620 nan 8.250 nan 0.000 0.433 4 A N 2.773 125.860 122.820 0.445 0.000 2.365 4 A HA 0.600 4.925 4.320 0.008 0.000 0.318 4 A C -1.559 176.015 177.584 -0.017 0.000 1.091 4 A CA -0.736 51.455 52.037 0.258 0.000 0.763 4 A CB 0.986 20.097 19.000 0.185 0.000 1.248 4 A HN 0.599 nan 8.150 nan 0.000 0.442 5 L N 2.857 123.830 121.223 -0.418 0.000 2.313 5 L HA 0.751 5.096 4.340 0.008 0.000 0.283 5 L C -1.119 175.587 176.870 -0.273 0.000 1.013 5 L CA -0.227 54.172 54.840 -0.736 0.000 0.816 5 L CB 0.868 42.057 42.059 -1.450 0.000 1.236 5 L HN 0.561 nan 8.230 nan 0.000 0.419 6 I N 5.809 126.322 120.570 -0.095 0.000 2.389 6 I HA 0.492 4.666 4.170 0.008 0.000 0.288 6 I C -0.951 175.263 176.117 0.163 0.000 0.999 6 I CA -0.753 60.613 61.300 0.109 0.000 1.129 6 I CB 1.917 40.029 38.000 0.186 0.000 1.288 6 I HN 0.254 nan 8.210 nan 0.000 0.444 7 V N 7.035 127.069 119.914 0.201 0.000 2.487 7 V HA 0.468 4.592 4.120 0.008 0.000 0.298 7 V C -0.974 175.290 176.094 0.284 0.000 1.028 7 V CA -0.716 61.666 62.300 0.136 0.000 0.860 7 V CB 1.417 33.280 31.823 0.065 0.000 0.991 7 V HN 0.615 nan 8.190 nan 0.000 0.427 8 Y N 1.705 122.138 120.300 0.221 0.000 2.499 8 Y HA 0.934 5.487 4.550 0.007 0.000 0.347 8 Y C 0.136 176.181 175.900 0.242 0.000 0.987 8 Y CA -1.390 56.827 58.100 0.194 0.000 1.044 8 Y CB 2.095 40.679 38.460 0.206 0.000 1.245 8 Y HN 0.647 nan 8.280 nan 0.000 0.461 9 G N 1.127 110.131 108.800 0.340 0.000 2.437 9 G HA2 0.487 4.451 3.960 0.008 0.000 0.315 9 G HA3 0.487 4.451 3.960 0.008 0.000 0.315 9 G C -1.476 173.585 174.900 0.270 0.000 1.210 9 G CA -0.756 44.517 45.100 0.288 0.000 0.943 9 G HN 0.708 nan 8.290 nan 0.000 0.471 10 S N 1.234 117.113 115.700 0.298 0.000 2.571 10 S HA 0.606 5.081 4.470 0.008 0.000 0.284 10 S C 0.802 175.523 174.600 0.201 0.000 1.128 10 S CA -0.517 57.848 58.200 0.275 0.000 0.970 10 S CB 1.835 65.221 63.200 0.309 0.000 1.039 10 S HN 0.396 nan 8.310 nan 0.000 0.485 11 T N 1.965 116.643 114.554 0.205 0.000 3.046 11 T HA 0.045 4.400 4.350 0.008 0.000 0.242 11 T C 1.786 176.559 174.700 0.122 0.000 1.018 11 T CA 1.158 63.316 62.100 0.097 0.000 1.131 11 T CB -0.137 68.681 68.868 -0.083 0.000 0.904 11 T HN 0.769 nan 8.240 nan 0.000 0.459 12 T N -1.159 113.512 114.554 0.194 0.000 3.069 12 T HA 0.460 4.814 4.350 0.008 0.000 0.252 12 T C 1.626 176.394 174.700 0.114 0.000 1.053 12 T CA 0.826 63.014 62.100 0.146 0.000 0.964 12 T CB 0.187 69.159 68.868 0.174 0.000 1.005 12 T HN 0.494 nan 8.240 nan 0.000 0.532 13 G N 1.556 110.434 108.800 0.129 0.000 2.175 13 G HA2 -0.286 3.679 3.960 0.008 0.000 0.244 13 G HA3 -0.286 3.679 3.960 0.008 0.000 0.244 13 G C 0.892 175.857 174.900 0.107 0.000 0.982 13 G CA 0.229 45.395 45.100 0.110 0.000 0.641 13 G HN 0.472 nan 8.290 nan 0.000 0.527 14 N N 0.590 119.353 118.700 0.106 0.000 2.135 14 N HA -0.039 4.706 4.740 0.008 0.000 0.186 14 N C 2.281 177.870 175.510 0.131 0.000 1.027 14 N CA 1.943 55.052 53.050 0.098 0.000 0.849 14 N CB -0.666 37.854 38.487 0.056 0.000 1.002 14 N HN 0.432 nan 8.380 nan 0.000 0.425 15 T N 1.050 115.675 114.554 0.118 0.000 2.867 15 T HA -0.121 4.233 4.350 0.008 0.000 0.268 15 T C 1.719 176.464 174.700 0.076 0.000 1.057 15 T CA 0.998 63.185 62.100 0.146 0.000 1.136 15 T CB -0.029 68.913 68.868 0.123 0.000 0.874 15 T HN 0.406 nan 8.240 nan 0.000 0.466 16 E N 0.111 120.286 120.200 -0.043 0.000 2.077 16 E HA -0.189 4.166 4.350 0.008 0.000 0.193 16 E C 2.008 178.450 176.600 -0.263 0.000 0.989 16 E CA 0.935 57.083 56.400 -0.421 0.000 0.800 16 E CB -0.253 29.322 29.700 -0.209 0.000 0.746 16 E HN 0.645 nan 8.360 nan 0.000 0.452 17 Y N 1.487 121.698 120.300 -0.149 0.000 2.181 17 Y HA -0.214 4.340 4.550 0.007 0.000 0.288 17 Y C 2.298 178.124 175.900 -0.123 0.000 1.146 17 Y CA 2.309 60.344 58.100 -0.109 0.000 1.164 17 Y CB -0.584 37.842 38.460 -0.058 0.000 0.982 17 Y HN 0.014 nan 8.280 nan 0.000 0.515 18 T N 0.908 115.427 114.554 -0.057 0.000 2.652 18 T HA -0.242 4.112 4.350 0.008 0.000 0.267 18 T C 2.145 176.624 174.700 -0.367 0.000 1.039 18 T CA 1.715 63.714 62.100 -0.168 0.000 1.153 18 T CB -0.931 67.945 68.868 0.013 0.000 0.863 18 T HN 0.514 nan 8.240 nan 0.000 0.428 19 A N 1.751 124.410 122.820 -0.268 0.000 1.883 19 A HA -0.196 4.129 4.320 0.008 0.000 0.217 19 A C 2.216 179.632 177.584 -0.280 0.000 1.186 19 A CA 1.889 53.769 52.037 -0.261 0.000 0.624 19 A CB -0.667 18.263 19.000 -0.116 0.000 0.822 19 A HN 0.617 nan 8.150 nan 0.000 0.444 20 E N -0.947 119.061 120.200 -0.320 0.000 2.110 20 E HA -0.131 4.224 4.350 0.008 0.000 0.193 20 E C 2.069 178.491 176.600 -0.296 0.000 0.988 20 E CA 1.551 57.792 56.400 -0.265 0.000 0.804 20 E CB -0.351 29.197 29.700 -0.253 0.000 0.745 20 E HN 0.628 nan 8.360 nan 0.000 0.458 21 T N 1.359 115.651 114.554 -0.437 0.000 2.737 21 T HA -0.103 4.252 4.350 0.008 0.000 0.265 21 T C 2.007 176.559 174.700 -0.246 0.000 1.038 21 T CA 0.840 62.709 62.100 -0.385 0.000 1.144 21 T CB -0.154 68.409 68.868 -0.509 0.000 0.866 21 T HN 0.097 nan 8.240 nan 0.000 0.434 22 I N 1.394 121.802 120.570 -0.270 0.000 2.179 22 I HA -0.180 3.995 4.170 0.008 0.000 0.242 22 I C 2.954 178.971 176.117 -0.167 0.000 1.088 22 I CA 1.102 62.277 61.300 -0.208 0.000 1.357 22 I CB -0.528 37.293 38.000 -0.298 0.000 1.051 22 I HN 0.187 nan 8.210 nan 0.000 0.409 23 A N 0.872 123.599 122.820 -0.156 0.000 1.892 23 A HA -0.299 4.026 4.320 0.008 0.000 0.218 23 A C 2.420 179.955 177.584 -0.082 0.000 1.188 23 A CA 2.243 54.223 52.037 -0.096 0.000 0.631 23 A CB -0.760 18.205 19.000 -0.058 0.000 0.822 23 A HN 0.394 nan 8.150 nan 0.000 0.447 24 R N -0.650 119.794 120.500 -0.093 0.000 2.081 24 R HA -0.160 4.185 4.340 0.008 0.000 0.235 24 R C 2.249 178.516 176.300 -0.055 0.000 1.131 24 R CA 1.633 57.694 56.100 -0.064 0.000 0.960 24 R CB -0.278 29.979 30.300 -0.072 0.000 0.856 24 R HN 0.581 nan 8.270 nan 0.000 0.436 25 E N 0.772 120.927 120.200 -0.075 0.000 2.058 25 E HA -0.210 4.144 4.350 0.008 0.000 0.194 25 E C 2.027 178.580 176.600 -0.078 0.000 0.997 25 E CA 1.460 57.824 56.400 -0.061 0.000 0.801 25 E CB -0.118 29.546 29.700 -0.060 0.000 0.746 25 E HN 0.432 nan 8.360 nan 0.000 0.450 26 L N 0.119 121.256 121.223 -0.144 0.000 2.046 26 L HA -0.189 4.155 4.340 0.008 0.000 0.208 26 L C 2.715 179.570 176.870 -0.024 0.000 1.077 26 L CA 1.165 55.862 54.840 -0.239 0.000 0.747 26 L CB -0.609 41.219 42.059 -0.385 0.000 0.896 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 A N -0.020 122.806 122.820 0.010 0.000 1.908 27 A HA -0.237 4.087 4.320 0.008 0.000 0.218 27 A C 1.820 179.443 177.584 0.065 0.000 1.181 27 A CA 2.070 54.144 52.037 0.062 0.000 0.627 27 A CB -0.533 18.488 19.000 0.034 0.000 0.818 27 A HN 0.369 nan 8.150 nan 0.000 0.445 28 D N -0.273 120.149 120.400 0.037 0.000 2.312 28 D HA 0.100 4.745 4.640 0.008 0.000 0.211 28 D C 1.708 178.043 176.300 0.057 0.000 0.964 28 D CA 1.118 55.141 54.000 0.038 0.000 0.877 28 D CB -0.131 40.681 40.800 0.020 0.000 0.924 28 D HN 0.461 nan 8.370 nan 0.000 0.515 29 A N -0.581 122.289 122.820 0.083 0.000 2.238 29 A HA 0.481 4.806 4.320 0.008 0.000 0.210 29 A C 1.739 179.426 177.584 0.171 0.000 1.179 29 A CA 0.846 52.956 52.037 0.122 0.000 0.827 29 A CB 0.141 19.212 19.000 0.118 0.000 0.856 29 A HN 0.204 nan 8.150 nan 0.000 0.488 30 G N -2.417 106.480 108.800 0.161 0.000 2.159 30 G HA2 -0.235 3.729 3.960 0.008 0.000 0.227 30 G HA3 -0.235 3.729 3.960 0.008 0.000 0.227 30 G C -0.112 174.857 174.900 0.115 0.000 0.986 30 G CA 0.076 45.242 45.100 0.111 0.000 0.651 30 G HN 0.323 nan 8.290 nan 0.000 0.523 31 Y N 1.586 121.889 120.300 0.005 0.000 2.307 31 Y HA 0.495 5.050 4.550 0.007 0.000 0.324 31 Y C 1.032 176.950 175.900 0.031 0.000 1.238 31 Y CA -0.580 57.530 58.100 0.016 0.000 1.280 31 Y CB 0.714 39.183 38.460 0.014 0.000 1.248 31 Y HN 0.378 nan 8.280 nan 0.000 0.508 32 E N 1.141 121.455 120.200 0.190 0.000 2.146 32 E HA 0.561 4.916 4.350 0.008 0.000 0.282 32 E C -1.439 175.296 176.600 0.225 0.000 0.989 32 E CA -0.735 55.759 56.400 0.157 0.000 0.799 32 E CB 1.384 31.149 29.700 0.109 0.000 1.088 32 E HN 0.185 nan 8.360 nan 0.000 0.397 33 V N 2.395 122.416 119.914 0.179 0.000 2.495 33 V HA 0.281 4.406 4.120 0.008 0.000 0.298 33 V C -0.624 175.553 176.094 0.138 0.000 1.031 33 V CA -0.834 61.557 62.300 0.152 0.000 0.871 33 V CB 1.792 33.666 31.823 0.085 0.000 0.988 33 V HN 0.730 nan 8.190 nan 0.000 0.432 34 D N 2.805 123.282 120.400 0.129 0.000 2.471 34 D HA 0.340 4.985 4.640 0.008 0.000 0.245 34 D C -0.632 175.699 176.300 0.052 0.000 1.116 34 D CA -0.001 54.070 54.000 0.118 0.000 0.853 34 D CB 1.976 42.912 40.800 0.227 0.000 1.123 34 D HN 0.521 nan 8.370 nan 0.000 0.540 35 S N 4.277 120.033 115.700 0.093 0.000 2.433 35 S HA 0.653 5.128 4.470 0.008 0.000 0.310 35 S C -0.473 174.230 174.600 0.171 0.000 1.097 35 S CA -0.665 57.625 58.200 0.150 0.000 1.103 35 S CB 0.549 63.844 63.200 0.159 0.000 0.992 35 S HN 0.424 nan 8.310 nan 0.000 0.469 36 R N 2.636 123.207 120.500 0.120 0.000 2.673 36 R HA 0.329 4.674 4.340 0.008 0.000 0.281 36 R C -1.457 174.604 176.300 -0.399 0.000 0.991 36 R CA -0.951 55.131 56.100 -0.030 0.000 0.896 36 R CB 1.356 31.630 30.300 -0.043 0.000 1.201 36 R HN 0.622 nan 8.270 nan 0.000 0.457 37 D N 1.503 121.616 120.400 -0.478 0.000 2.390 37 D HA 0.081 4.726 4.640 0.008 0.000 0.249 37 D C 0.884 176.950 176.300 -0.391 0.000 1.144 37 D CA 0.181 53.721 54.000 -0.767 0.000 0.880 37 D CB 1.718 42.332 40.800 -0.309 0.000 1.182 37 D HN 0.640 nan 8.370 nan 0.000 0.451 38 A N 4.091 126.709 122.820 -0.337 0.000 1.978 38 A HA -0.127 4.198 4.320 0.008 0.000 0.220 38 A C 2.078 179.574 177.584 -0.145 0.000 1.170 38 A CA 1.947 53.867 52.037 -0.196 0.000 0.636 38 A CB -0.530 18.400 19.000 -0.116 0.000 0.810 38 A HN 0.676 nan 8.150 nan 0.000 0.448 39 A N -0.021 122.732 122.820 -0.112 0.000 2.070 39 A HA -0.022 4.303 4.320 0.008 0.000 0.220 39 A C 2.221 179.765 177.584 -0.066 0.000 1.159 39 A CA 2.001 53.995 52.037 -0.072 0.000 0.656 39 A CB -0.574 18.398 19.000 -0.046 0.000 0.800 39 A HN 1.090 nan 8.150 nan 0.000 0.453 40 S N -1.149 114.506 115.700 -0.076 0.000 2.554 40 S HA 0.354 4.829 4.470 0.008 0.000 0.226 40 S C 0.374 174.945 174.600 -0.049 0.000 0.980 40 S CA 0.208 58.377 58.200 -0.051 0.000 0.939 40 S CB -0.783 62.392 63.200 -0.041 0.000 0.832 40 S HN 0.909 nan 8.310 nan 0.000 0.486 41 V N -1.141 118.731 119.914 -0.070 0.000 2.850 41 V HA 0.660 4.785 4.120 0.008 0.000 0.315 41 V C -0.541 175.513 176.094 -0.066 0.000 1.064 41 V CA -0.930 61.335 62.300 -0.057 0.000 0.979 41 V CB 1.679 33.465 31.823 -0.062 0.000 1.039 41 V HN 0.307 nan 8.190 nan 0.000 0.452 42 E N 1.447 121.615 120.200 -0.053 0.000 2.171 42 E HA 0.652 5.006 4.350 0.008 0.000 0.271 42 E C 0.800 177.349 176.600 -0.084 0.000 0.916 42 E CA -0.181 56.182 56.400 -0.062 0.000 0.774 42 E CB 2.076 31.751 29.700 -0.041 0.000 1.128 42 E HN 0.977 nan 8.360 nan 0.000 0.403 43 A N 3.667 126.418 122.820 -0.115 0.000 1.902 43 A HA -0.001 4.324 4.320 0.008 0.000 0.217 43 A C 1.374 178.852 177.584 -0.176 0.000 1.181 43 A CA 1.074 53.010 52.037 -0.169 0.000 0.623 43 A CB -0.822 18.072 19.000 -0.178 0.000 0.818 43 A HN 0.658 nan 8.150 nan 0.000 0.443 44 G N -0.850 107.875 108.800 -0.124 0.000 2.151 44 G HA2 0.415 4.380 3.960 0.008 0.000 0.269 44 G HA3 0.415 4.380 3.960 0.008 0.000 0.269 44 G C 1.183 176.027 174.900 -0.093 0.000 1.069 44 G CA 0.285 45.322 45.100 -0.106 0.000 1.080 44 G HN 1.687 nan 8.290 nan 0.000 0.405 45 G N 1.871 110.603 108.800 -0.112 0.000 2.203 45 G HA2 -0.282 3.683 3.960 0.008 0.000 0.263 45 G HA3 -0.282 3.683 3.960 0.008 0.000 0.263 45 G C 1.162 176.052 174.900 -0.017 0.000 1.012 45 G CA 0.694 45.756 45.100 -0.063 0.000 0.749 45 G HN 1.163 nan 8.290 nan 0.000 0.512 46 L N -0.715 120.450 121.223 -0.096 0.000 2.043 46 L HA 0.082 4.427 4.340 0.008 0.000 0.212 46 L C 2.359 179.448 176.870 0.365 0.000 1.075 46 L CA 2.443 57.312 54.840 0.049 0.000 0.752 46 L CB -0.484 41.528 42.059 -0.079 0.000 0.891 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 F N -0.557 119.485 119.950 0.153 0.000 2.789 47 F HA 0.182 4.713 4.527 0.007 0.000 0.300 47 F C 1.171 177.143 175.800 0.287 0.000 1.132 47 F CA -0.947 57.206 58.000 0.255 0.000 1.404 47 F CB -1.221 37.866 39.000 0.146 0.000 1.114 47 F HN 0.000 nan 8.300 nan 0.000 0.584 48 E N 0.761 121.147 120.200 0.309 0.000 2.529 48 E HA 0.161 4.516 4.350 0.008 0.000 0.259 48 E C 1.526 178.144 176.600 0.030 0.000 0.966 48 E CA 1.019 57.506 56.400 0.145 0.000 0.937 48 E CB 0.200 29.935 29.700 0.059 0.000 0.923 48 E HN 0.467 nan 8.360 nan 0.000 0.468 49 G N 3.025 111.807 108.800 -0.030 0.000 2.179 49 G HA2 -0.298 3.667 3.960 0.008 0.000 0.260 49 G HA3 -0.298 3.667 3.960 0.008 0.000 0.260 49 G C -0.053 174.660 174.900 -0.312 0.000 0.977 49 G CA -0.071 44.916 45.100 -0.189 0.000 0.641 49 G HN 0.372 nan 8.290 nan 0.000 0.533 50 F N 1.419 121.412 119.950 0.070 0.000 2.408 50 F HA 0.460 4.991 4.527 0.006 0.000 0.344 50 F C 1.301 177.126 175.800 0.041 0.000 1.112 50 F CA -0.833 57.201 58.000 0.057 0.000 1.096 50 F CB 1.186 40.221 39.000 0.060 0.000 1.129 50 F HN -0.066 nan 8.300 nan 0.000 0.486 51 D N 1.695 122.237 120.400 0.236 0.000 2.194 51 D HA -0.006 4.639 4.640 0.008 0.000 0.204 51 D C 0.134 176.519 176.300 0.142 0.000 0.964 51 D CA 1.187 55.270 54.000 0.138 0.000 0.846 51 D CB 0.425 41.272 40.800 0.078 0.000 0.962 51 D HN 0.188 nan 8.370 nan 0.000 0.490 52 L N 0.456 121.787 121.223 0.179 0.000 2.431 52 L HA 0.385 4.730 4.340 0.008 0.000 0.266 52 L C -1.517 175.345 176.870 -0.014 0.000 0.978 52 L CA -0.764 54.128 54.840 0.087 0.000 0.822 52 L CB 2.558 44.694 42.059 0.129 0.000 1.310 52 L HN -0.342 nan 8.230 nan 0.000 0.409 53 V N 5.671 125.510 119.914 -0.126 0.000 2.531 53 V HA 0.538 4.663 4.120 0.008 0.000 0.301 53 V C -0.571 175.441 176.094 -0.136 0.000 1.034 53 V CA -0.519 61.605 62.300 -0.293 0.000 0.865 53 V CB 1.755 33.140 31.823 -0.730 0.000 0.995 53 V HN 0.607 nan 8.190 nan 0.000 0.424 54 L N 5.939 127.148 121.223 -0.023 0.000 2.325 54 L HA 0.636 4.980 4.340 0.008 0.000 0.281 54 L C -0.877 176.155 176.870 0.269 0.000 1.004 54 L CA -0.427 54.550 54.840 0.227 0.000 0.823 54 L CB 1.777 44.032 42.059 0.327 0.000 1.236 54 L HN 0.400 nan 8.230 nan 0.000 0.415 55 L N 2.758 124.097 121.223 0.193 0.000 2.341 55 L HA 0.842 5.187 4.340 0.008 0.000 0.278 55 L C 0.210 176.800 176.870 -0.466 0.000 1.005 55 L CA -0.491 54.398 54.840 0.081 0.000 0.818 55 L CB 2.053 44.250 42.059 0.229 0.000 1.259 55 L HN 0.685 nan 8.230 nan 0.000 0.418 56 G N 0.971 109.339 108.800 -0.720 0.000 2.667 56 G HA2 0.634 4.599 3.960 0.008 0.000 0.298 56 G HA3 0.634 4.599 3.960 0.008 0.000 0.298 56 G C -1.932 172.475 174.900 -0.821 0.000 1.377 56 G CA -0.454 43.767 45.100 -1.465 0.000 0.964 56 G HN 0.738 nan 8.290 nan 0.000 0.493 57 C N 0.922 119.773 119.300 -0.748 0.000 3.284 57 C HA 0.809 5.274 4.460 0.008 0.000 0.338 57 C C 0.244 175.040 174.990 -0.324 0.000 1.237 57 C CA -0.077 58.631 59.018 -0.517 0.000 1.276 57 C CB 0.889 27.982 27.740 -1.078 0.000 1.601 57 C HN 1.333 nan 8.230 nan 0.000 0.494 58 S N 2.732 118.363 115.700 -0.114 0.000 2.669 58 S HA 0.779 5.254 4.470 0.008 0.000 0.270 58 S C -0.303 174.156 174.600 -0.235 0.000 1.225 58 S CA -0.311 57.800 58.200 -0.147 0.000 0.991 58 S CB 1.244 64.448 63.200 0.008 0.000 0.987 58 S HN 0.948 nan 8.310 nan 0.000 0.552 59 T N 1.465 115.699 114.554 -0.534 0.000 2.823 59 T HA 0.489 4.843 4.350 0.008 0.000 0.279 59 T C -1.373 172.755 174.700 -0.953 0.000 0.998 59 T CA -0.251 61.539 62.100 -0.516 0.000 0.994 59 T CB 0.292 68.922 68.868 -0.397 0.000 0.960 59 T HN 0.684 nan 8.240 nan 0.000 0.448 60 W N 2.296 123.479 121.300 -0.196 0.000 2.683 60 W HA 0.424 5.089 4.660 0.008 0.000 0.329 60 W C 0.202 176.625 176.519 -0.160 0.000 1.037 60 W CA -0.959 56.270 57.345 -0.193 0.000 1.232 60 W CB 0.815 30.200 29.460 -0.126 0.000 1.390 60 W HN 0.643 nan 8.180 nan 0.000 0.465 61 N N 3.014 121.680 118.700 -0.057 0.000 2.483 61 N HA 0.123 4.868 4.740 0.008 0.000 0.264 61 N C -0.630 174.939 175.510 0.099 0.000 1.197 61 N CA 0.980 54.049 53.050 0.031 0.000 0.927 61 N CB 0.671 39.165 38.487 0.011 0.000 1.065 61 N HN 0.464 nan 8.380 nan 0.000 0.461 62 D N 1.061 121.517 120.400 0.094 0.000 2.720 62 D HA 0.045 4.690 4.640 0.008 0.000 0.239 62 D C -0.775 175.563 176.300 0.063 0.000 1.218 62 D CA -0.412 53.633 54.000 0.074 0.000 0.748 62 D CB 1.170 42.009 40.800 0.064 0.000 1.387 62 D HN 0.659 nan 8.370 nan 0.000 0.438 63 D N 0.254 120.685 120.400 0.052 0.000 2.355 63 D HA 0.027 4.672 4.640 0.008 0.000 0.218 63 D C 0.944 177.256 176.300 0.021 0.000 1.004 63 D CA 0.431 54.457 54.000 0.044 0.000 0.880 63 D CB 0.850 41.675 40.800 0.041 0.000 0.911 63 D HN 0.093 nan 8.370 nan 0.000 0.528 64 S N 0.017 115.725 115.700 0.013 0.000 3.200 64 S HA 0.169 4.643 4.470 0.008 0.000 0.209 64 S C 0.495 175.084 174.600 -0.017 0.000 0.869 64 S CA -0.258 57.944 58.200 0.002 0.000 0.820 64 S CB 1.415 64.621 63.200 0.009 0.000 0.834 64 S HN 0.055 nan 8.310 nan 0.000 0.622 65 I N 2.496 123.055 120.570 -0.017 0.000 2.468 65 I HA 0.425 4.600 4.170 0.008 0.000 0.285 65 I C -0.800 175.298 176.117 -0.032 0.000 1.039 65 I CA -0.450 60.822 61.300 -0.046 0.000 1.074 65 I CB 1.742 39.722 38.000 -0.032 0.000 1.228 65 I HN 0.169 nan 8.210 nan 0.000 0.436 66 E N 5.148 125.310 120.200 -0.063 0.000 2.479 66 E HA 0.161 4.516 4.350 0.008 0.000 0.193 66 E C -0.213 176.387 176.600 0.000 0.000 1.049 66 E CA -0.008 56.381 56.400 -0.019 0.000 0.870 66 E CB 0.155 29.811 29.700 -0.073 0.000 0.944 66 E HN 0.399 nan 8.360 nan 0.000 0.492 67 L N 1.438 122.621 121.223 -0.066 0.000 2.452 67 L HA 0.068 4.412 4.340 0.008 0.000 0.267 67 L C 0.667 177.603 176.870 0.109 0.000 1.188 67 L CA 0.199 55.005 54.840 -0.057 0.000 0.821 67 L CB 0.442 42.403 42.059 -0.164 0.000 1.102 67 L HN 0.078 nan 8.230 nan 0.000 0.470 68 Q N 1.431 121.333 119.800 0.170 0.000 2.330 68 Q HA -0.076 4.269 4.340 0.008 0.000 0.279 68 Q C 0.227 176.251 176.000 0.040 0.000 1.024 68 Q CA -0.065 55.818 55.803 0.132 0.000 0.900 68 Q CB 0.951 29.823 28.738 0.224 0.000 1.221 68 Q HN 0.579 nan 8.270 nan 0.000 0.396 69 D N 2.989 123.336 120.400 -0.088 0.000 2.149 69 D HA -0.195 4.450 4.640 0.008 0.000 0.194 69 D C 0.798 177.098 176.300 0.001 0.000 1.001 69 D CA 1.459 55.424 54.000 -0.059 0.000 0.849 69 D CB 0.258 40.985 40.800 -0.122 0.000 0.939 69 D HN 0.585 nan 8.370 nan 0.000 0.449 70 D N -0.773 119.639 120.400 0.019 0.000 2.219 70 D HA -0.117 4.527 4.640 0.008 0.000 0.205 70 D C 1.740 178.077 176.300 0.061 0.000 0.970 70 D CA 0.291 54.306 54.000 0.025 0.000 0.851 70 D CB -0.292 40.520 40.800 0.021 0.000 0.943 70 D HN 0.245 nan 8.370 nan 0.000 0.488 71 F N 1.013 120.949 119.950 -0.024 0.000 2.615 71 F HA 0.106 4.637 4.527 0.008 0.000 0.297 71 F C 2.053 177.878 175.800 0.041 0.000 1.124 71 F CA 0.118 58.119 58.000 0.002 0.000 1.451 71 F CB 0.059 39.055 39.000 -0.007 0.000 1.103 71 F HN -0.183 nan 8.300 nan 0.000 0.569 72 I N 1.167 121.838 120.570 0.170 0.000 2.118 72 I HA -0.288 3.887 4.170 0.008 0.000 0.241 72 I C -0.557 175.623 176.117 0.105 0.000 1.070 72 I CA 1.560 62.947 61.300 0.146 0.000 1.327 72 I CB -1.842 36.206 38.000 0.079 0.000 1.034 72 I HN 0.073 nan 8.210 nan 0.000 0.405 73 P HA -0.191 nan 4.420 nan 0.000 0.215 73 P C 1.799 179.056 177.300 -0.073 0.000 1.153 73 P CA 1.220 64.304 63.100 -0.027 0.000 0.853 73 P CB 0.007 31.676 31.700 -0.051 0.000 0.788 74 L N -1.383 119.741 121.223 -0.164 0.000 2.005 74 L HA -0.099 4.246 4.340 0.008 0.000 0.207 74 L C 2.263 179.038 176.870 -0.158 0.000 1.072 74 L CA 1.722 56.404 54.840 -0.265 0.000 0.744 74 L CB -1.528 40.203 42.059 -0.547 0.000 0.895 74 L HN -0.143 nan 8.230 nan 0.000 0.433 75 F N 0.690 120.519 119.950 -0.202 0.000 2.095 75 F HA -0.267 4.265 4.527 0.007 0.000 0.298 75 F C 2.060 177.855 175.800 -0.007 0.000 1.104 75 F CA 2.110 60.115 58.000 0.007 0.000 1.232 75 F CB -0.380 38.734 39.000 0.190 0.000 0.987 75 F HN 0.223 nan 8.300 nan 0.000 0.475 76 D N -0.685 119.761 120.400 0.078 0.000 2.264 76 D HA -0.076 4.569 4.640 0.008 0.000 0.208 76 D C 1.552 177.781 176.300 -0.117 0.000 0.966 76 D CA 1.093 55.081 54.000 -0.019 0.000 0.864 76 D CB -0.038 40.794 40.800 0.053 0.000 0.933 76 D HN 0.175 nan 8.370 nan 0.000 0.499 77 S N -0.151 115.467 115.700 -0.137 0.000 2.741 77 S HA 0.133 4.608 4.470 0.008 0.000 0.247 77 S C 1.247 175.731 174.600 -0.193 0.000 1.050 77 S CA -0.384 57.727 58.200 -0.148 0.000 1.025 77 S CB 0.535 63.660 63.200 -0.126 0.000 0.897 77 S HN 0.024 nan 8.310 nan 0.000 0.508 78 L N 3.071 124.156 121.223 -0.229 0.000 2.187 78 L HA -0.073 4.272 4.340 0.008 0.000 0.213 78 L C 2.545 179.292 176.870 -0.204 0.000 1.100 78 L CA 1.660 56.366 54.840 -0.223 0.000 0.765 78 L CB -0.318 41.600 42.059 -0.236 0.000 0.904 78 L HN 0.394 nan 8.230 nan 0.000 0.437 79 E N -0.546 119.548 120.200 -0.175 0.000 2.472 79 E HA -0.221 4.134 4.350 0.008 0.000 0.200 79 E C 1.092 177.610 176.600 -0.137 0.000 1.046 79 E CA 1.072 57.393 56.400 -0.132 0.000 0.871 79 E CB -0.351 29.285 29.700 -0.107 0.000 0.806 79 E HN 0.640 nan 8.360 nan 0.000 0.533 80 E N 0.435 120.532 120.200 -0.172 0.000 2.501 80 E HA 0.035 4.390 4.350 0.008 0.000 0.201 80 E C 1.135 177.595 176.600 -0.233 0.000 1.016 80 E CA 0.556 56.858 56.400 -0.163 0.000 0.920 80 E CB 0.517 30.132 29.700 -0.142 0.000 1.023 80 E HN 0.433 nan 8.360 nan 0.000 0.474 81 T N -2.727 111.604 114.554 -0.372 0.000 3.043 81 T HA 0.121 4.476 4.350 0.008 0.000 0.263 81 T C 1.512 175.903 174.700 -0.516 0.000 1.094 81 T CA 0.547 62.241 62.100 -0.677 0.000 1.127 81 T CB 0.355 68.351 68.868 -1.454 0.000 0.905 81 T HN 0.170 nan 8.240 nan 0.000 0.490 82 G N 0.632 109.291 108.800 -0.235 0.000 2.215 82 G HA2 0.045 4.010 3.960 0.008 0.000 0.198 82 G HA3 0.045 4.010 3.960 0.008 0.000 0.198 82 G C 0.735 175.731 174.900 0.160 0.000 1.047 82 G CA -0.048 45.044 45.100 -0.012 0.000 0.747 82 G HN 0.905 nan 8.290 nan 0.000 0.495 83 A N -0.342 122.555 122.820 0.128 0.000 2.016 83 A HA 0.307 4.632 4.320 0.008 0.000 0.217 83 A C 1.565 179.246 177.584 0.162 0.000 1.162 83 A CA 1.669 53.873 52.037 0.279 0.000 0.662 83 A CB -0.155 18.994 19.000 0.248 0.000 0.812 83 A HN 1.408 nan 8.150 nan 0.000 0.450 84 Q N -0.055 119.800 119.800 0.093 0.000 2.247 84 Q HA 0.308 4.653 4.340 0.008 0.000 0.288 84 Q C 0.792 176.836 176.000 0.073 0.000 1.079 84 Q CA 0.558 56.400 55.803 0.065 0.000 0.932 84 Q CB -0.192 28.569 28.738 0.037 0.000 1.133 84 Q HN 1.034 nan 8.270 nan 0.000 0.377 85 G N 2.975 111.813 108.800 0.063 0.000 2.166 85 G HA2 -0.364 3.601 3.960 0.008 0.000 0.260 85 G HA3 -0.364 3.601 3.960 0.008 0.000 0.260 85 G C 0.079 175.019 174.900 0.067 0.000 0.986 85 G CA 0.531 45.665 45.100 0.056 0.000 0.683 85 G HN 0.753 nan 8.290 nan 0.000 0.527 86 R N 0.698 121.253 120.500 0.092 0.000 2.357 86 R HA 0.555 4.900 4.340 0.008 0.000 0.296 86 R C 0.437 176.771 176.300 0.057 0.000 1.052 86 R CA -0.431 55.726 56.100 0.095 0.000 0.988 86 R CB 0.402 30.799 30.300 0.160 0.000 1.025 86 R HN 0.209 nan 8.270 nan 0.000 0.469 87 K N 3.694 124.118 120.400 0.039 0.000 2.349 87 K HA 0.240 4.565 4.320 0.008 0.000 0.289 87 K C -0.595 176.002 176.600 -0.004 0.000 1.064 87 K CA -0.355 55.945 56.287 0.020 0.000 0.947 87 K CB 0.683 33.196 32.500 0.022 0.000 1.007 87 K HN 0.499 nan 8.250 nan 0.000 0.478 88 V N -0.871 119.044 119.914 0.001 0.000 3.130 88 V HA 0.963 5.088 4.120 0.008 0.000 0.310 88 V C -1.184 174.936 176.094 0.044 0.000 1.158 88 V CA -1.001 61.295 62.300 -0.006 0.000 1.029 88 V CB 1.972 33.790 31.823 -0.008 0.000 1.057 88 V HN 0.738 nan 8.190 nan 0.000 0.436 89 A N 0.720 123.603 122.820 0.105 0.000 2.594 89 A HA 0.871 5.196 4.320 0.008 0.000 0.295 89 A C -0.819 176.989 177.584 0.373 0.000 1.071 89 A CA -0.328 51.853 52.037 0.240 0.000 0.685 89 A CB 1.463 20.585 19.000 0.203 0.000 1.285 89 A HN 1.432 nan 8.150 nan 0.000 0.405 90 C N 0.518 120.055 119.300 0.395 0.000 2.562 90 C HA 0.999 5.464 4.460 0.008 0.000 0.332 90 C C -0.651 174.442 174.990 0.172 0.000 1.201 90 C CA -0.625 58.520 59.018 0.212 0.000 1.803 90 C CB 0.615 28.380 27.740 0.041 0.000 2.328 90 C HN 0.982 nan 8.230 nan 0.000 0.500 91 F N -0.631 119.212 119.950 -0.177 0.000 2.686 91 F HA 0.938 5.469 4.527 0.007 0.000 0.311 91 F C -0.244 175.382 175.800 -0.291 0.000 1.128 91 F CA -0.552 57.211 58.000 -0.395 0.000 0.946 91 F CB 1.310 39.959 39.000 -0.584 0.000 1.336 91 F HN 0.959 nan 8.300 nan 0.000 0.457 92 G N -0.301 108.388 108.800 -0.184 0.000 2.519 92 G HA2 0.486 4.451 3.960 0.008 0.000 0.292 92 G HA3 0.486 4.451 3.960 0.008 0.000 0.292 92 G C -2.327 172.463 174.900 -0.182 0.000 1.507 92 G CA -0.835 44.109 45.100 -0.260 0.000 0.806 92 G HN 0.955 nan 8.290 nan 0.000 0.523 93 C N -0.110 119.096 119.300 -0.157 0.000 2.391 93 C HA 1.072 5.537 4.460 0.008 0.000 0.339 93 C C 1.040 175.899 174.990 -0.219 0.000 1.205 93 C CA 0.751 59.693 59.018 -0.127 0.000 1.937 93 C CB 0.899 28.610 27.740 -0.048 0.000 2.341 93 C HN 1.389 nan 8.230 nan 0.000 0.516 94 G N 0.903 109.614 108.800 -0.150 0.000 2.650 94 G HA2 0.589 4.554 3.960 0.008 0.000 0.310 94 G HA3 0.589 4.554 3.960 0.008 0.000 0.310 94 G C -2.398 172.577 174.900 0.125 0.000 1.270 94 G CA -0.012 44.994 45.100 -0.156 0.000 0.810 94 G HN 0.557 nan 8.290 nan 0.000 0.493 95 D N -0.950 119.624 120.400 0.290 0.000 2.890 95 D HA 0.371 5.016 4.640 0.008 0.000 0.233 95 D C 1.260 177.780 176.300 0.366 0.000 1.306 95 D CA 0.142 54.332 54.000 0.316 0.000 0.929 95 D CB 1.902 42.880 40.800 0.297 0.000 1.512 95 D HN 0.387 nan 8.370 nan 0.000 0.568 96 S N 1.536 117.206 115.700 -0.049 0.000 2.547 96 S HA -0.157 4.317 4.470 0.008 0.000 0.235 96 S C 1.723 176.224 174.600 -0.165 0.000 0.980 96 S CA 1.123 59.099 58.200 -0.374 0.000 0.941 96 S CB -0.259 62.524 63.200 -0.694 0.000 0.763 96 S HN 0.395 nan 8.310 nan 0.000 0.532 97 S N -0.259 115.368 115.700 -0.123 0.000 2.481 97 S HA 0.083 4.558 4.470 0.008 0.000 0.231 97 S C 0.207 174.584 174.600 -0.372 0.000 0.996 97 S CA -0.344 57.705 58.200 -0.251 0.000 0.942 97 S CB -0.629 62.392 63.200 -0.298 0.000 0.768 97 S HN 0.576 nan 8.310 nan 0.000 0.520 98 Y N 1.760 122.033 120.300 -0.045 0.000 2.335 98 Y HA 0.424 4.979 4.550 0.008 0.000 0.323 98 Y C 1.597 177.451 175.900 -0.076 0.000 1.224 98 Y CA -0.637 57.435 58.100 -0.047 0.000 1.241 98 Y CB 0.887 39.338 38.460 -0.015 0.000 1.235 98 Y HN 0.152 nan 8.280 nan 0.000 0.492 99 E N 1.441 121.632 120.200 -0.015 0.000 2.038 99 E HA -0.219 4.136 4.350 0.008 0.000 0.195 99 E C -0.534 175.894 176.600 -0.286 0.000 1.000 99 E CA 1.447 57.678 56.400 -0.281 0.000 0.803 99 E CB -0.105 29.235 29.700 -0.601 0.000 0.750 99 E HN 0.604 nan 8.360 nan 0.000 0.448 100 Y N 0.557 120.933 120.300 0.127 0.000 2.751 100 Y HA 0.200 4.755 4.550 0.008 0.000 0.333 100 Y C -0.616 175.341 175.900 0.095 0.000 1.122 100 Y CA -1.116 57.030 58.100 0.076 0.000 1.367 100 Y CB -0.225 38.241 38.460 0.011 0.000 1.242 100 Y HN 0.038 nan 8.280 nan 0.000 0.505 101 F N 2.052 122.054 119.950 0.086 0.000 2.502 101 F HA 0.226 4.758 4.527 0.008 0.000 0.371 101 F C 0.721 176.515 175.800 -0.009 0.000 1.083 101 F CA -0.738 57.278 58.000 0.028 0.000 1.174 101 F CB 0.024 39.032 39.000 0.013 0.000 1.096 101 F HN 0.626 nan 8.300 nan 0.000 0.545 102 C N 4.944 123.875 119.300 -0.616 0.000 4.235 102 C HA -0.208 4.257 4.460 0.008 0.000 0.301 102 C C 2.107 176.882 174.990 -0.358 0.000 1.409 102 C CA 0.672 59.318 59.018 -0.619 0.000 2.024 102 C CB -2.484 24.705 27.740 -0.918 0.000 1.286 102 C HN 1.188 nan 8.230 nan 0.000 0.746 103 G N 0.054 108.729 108.800 -0.208 0.000 2.450 103 G HA2 0.017 3.982 3.960 0.008 0.000 0.220 103 G HA3 0.017 3.982 3.960 0.008 0.000 0.220 103 G C 1.617 176.396 174.900 -0.201 0.000 1.130 103 G CA 1.047 46.064 45.100 -0.137 0.000 0.760 103 G HN 1.092 nan 8.290 nan 0.000 0.557 104 A N 0.225 122.893 122.820 -0.253 0.000 1.940 104 A HA 0.029 4.354 4.320 0.008 0.000 0.219 104 A C 2.608 180.024 177.584 -0.279 0.000 1.176 104 A CA 1.878 53.736 52.037 -0.297 0.000 0.631 104 A CB -0.576 18.222 19.000 -0.336 0.000 0.814 104 A HN 0.281 nan 8.150 nan 0.000 0.446 105 V N 0.669 120.422 119.914 -0.269 0.000 2.295 105 V HA -0.267 3.858 4.120 0.008 0.000 0.246 105 V C 2.196 178.221 176.094 -0.116 0.000 1.049 105 V CA 2.277 64.448 62.300 -0.214 0.000 1.024 105 V CB -0.853 30.831 31.823 -0.231 0.000 0.648 105 V HN 0.506 nan 8.190 nan 0.000 0.447 106 D N 0.506 120.841 120.400 -0.109 0.000 2.104 106 D HA -0.155 4.490 4.640 0.008 0.000 0.194 106 D C 2.255 178.547 176.300 -0.014 0.000 0.994 106 D CA 1.782 55.754 54.000 -0.048 0.000 0.830 106 D CB -0.364 40.403 40.800 -0.055 0.000 0.959 106 D HN 0.449 nan 8.370 nan 0.000 0.452 107 A N 0.802 123.592 122.820 -0.049 0.000 1.877 107 A HA -0.156 4.169 4.320 0.008 0.000 0.216 107 A C 2.419 180.135 177.584 0.220 0.000 1.186 107 A CA 1.085 53.132 52.037 0.017 0.000 0.620 107 A CB -0.742 18.158 19.000 -0.167 0.000 0.822 107 A HN 0.200 nan 8.150 nan 0.000 0.443 108 I N -0.700 119.970 120.570 0.167 0.000 2.202 108 I HA -0.232 3.942 4.170 0.008 0.000 0.242 108 I C 2.537 178.773 176.117 0.199 0.000 1.091 108 I CA 1.497 62.979 61.300 0.303 0.000 1.368 108 I CB -0.485 37.607 38.000 0.153 0.000 1.058 108 I HN 0.408 nan 8.210 nan 0.000 0.410 109 E N 0.516 120.782 120.200 0.109 0.000 2.085 109 E HA -0.272 4.082 4.350 0.008 0.000 0.194 109 E C 2.147 178.803 176.600 0.093 0.000 0.994 109 E CA 1.223 57.680 56.400 0.094 0.000 0.801 109 E CB -0.106 29.634 29.700 0.066 0.000 0.743 109 E HN 0.426 nan 8.360 nan 0.000 0.453 110 E N 1.075 121.331 120.200 0.093 0.000 2.051 110 E HA -0.241 4.114 4.350 0.008 0.000 0.192 110 E C 2.097 178.746 176.600 0.083 0.000 0.991 110 E CA 1.137 57.586 56.400 0.081 0.000 0.799 110 E CB 0.030 29.775 29.700 0.075 0.000 0.748 110 E HN 0.033 nan 8.360 nan 0.000 0.449 111 K N 0.068 120.537 120.400 0.115 0.000 2.057 111 K HA -0.158 4.167 4.320 0.008 0.000 0.207 111 K C 2.256 178.871 176.600 0.025 0.000 1.049 111 K CA 0.744 57.052 56.287 0.036 0.000 0.931 111 K CB -0.059 32.398 32.500 -0.072 0.000 0.714 111 K HN 0.047 nan 8.250 nan 0.000 0.440 112 L N 1.819 123.087 121.223 0.074 0.000 2.046 112 L HA -0.152 4.193 4.340 0.008 0.000 0.208 112 L C 1.998 178.908 176.870 0.067 0.000 1.077 112 L CA 1.765 56.657 54.840 0.088 0.000 0.747 112 L CB -0.583 41.551 42.059 0.124 0.000 0.896 112 L HN 0.137 nan 8.230 nan 0.000 0.432 113 K N -0.759 119.679 120.400 0.062 0.000 2.026 113 K HA -0.155 4.170 4.320 0.008 0.000 0.208 113 K C 1.814 178.435 176.600 0.036 0.000 1.048 113 K CA 1.403 57.720 56.287 0.049 0.000 0.929 113 K CB -0.145 32.383 32.500 0.047 0.000 0.713 113 K HN 0.304 nan 8.250 nan 0.000 0.439 114 N N 0.815 119.532 118.700 0.028 0.000 2.289 114 N HA -0.129 4.616 4.740 0.008 0.000 0.184 114 N C 1.368 176.882 175.510 0.006 0.000 1.016 114 N CA 1.010 54.068 53.050 0.014 0.000 0.872 114 N CB -0.019 38.470 38.487 0.003 0.000 0.973 114 N HN 0.191 nan 8.380 nan 0.000 0.433 115 L N -0.736 120.493 121.223 0.009 0.000 2.592 115 L HA 0.202 4.547 4.340 0.008 0.000 0.227 115 L C 1.030 177.915 176.870 0.025 0.000 1.127 115 L CA 0.130 54.974 54.840 0.007 0.000 0.884 115 L CB -0.175 41.884 42.059 -0.000 0.000 1.065 115 L HN 0.171 nan 8.230 nan 0.000 0.457 116 G N 0.353 109.172 108.800 0.032 0.000 2.132 116 G HA2 -0.234 3.731 3.960 0.008 0.000 0.234 116 G HA3 -0.234 3.731 3.960 0.008 0.000 0.234 116 G C 0.350 175.281 174.900 0.051 0.000 0.989 116 G CA 0.034 45.156 45.100 0.036 0.000 0.676 116 G HN 0.475 nan 8.290 nan 0.000 0.522 117 A N -0.388 122.471 122.820 0.065 0.000 2.332 117 A HA 0.672 4.997 4.320 0.008 0.000 0.258 117 A C 0.480 178.099 177.584 0.058 0.000 1.087 117 A CA 0.262 52.345 52.037 0.077 0.000 0.802 117 A CB 0.528 19.588 19.000 0.101 0.000 1.042 117 A HN 0.523 nan 8.150 nan 0.000 0.489 118 E N 1.424 121.655 120.200 0.052 0.000 2.055 118 E HA 0.319 4.674 4.350 0.008 0.000 0.274 118 E C -0.866 175.757 176.600 0.038 0.000 0.949 118 E CA -0.618 55.805 56.400 0.039 0.000 0.775 118 E CB 0.336 30.055 29.700 0.031 0.000 1.097 118 E HN 0.469 nan 8.360 nan 0.000 0.404 119 I N 5.634 126.230 120.570 0.043 0.000 2.436 119 I HA -0.034 4.141 4.170 0.008 0.000 0.289 119 I C 1.298 177.433 176.117 0.030 0.000 1.083 119 I CA 0.161 61.491 61.300 0.050 0.000 1.372 119 I CB 0.782 38.821 38.000 0.065 0.000 1.408 119 I HN 0.474 nan 8.210 nan 0.000 0.516 120 V N 5.546 125.466 119.914 0.011 0.000 2.871 120 V HA -0.073 4.051 4.120 0.008 0.000 0.256 120 V C 0.743 176.812 176.094 -0.042 0.000 1.082 120 V CA 1.224 63.509 62.300 -0.025 0.000 1.105 120 V CB -0.145 31.646 31.823 -0.052 0.000 0.713 120 V HN 0.887 nan 8.190 nan 0.000 0.473 121 Q N -1.231 118.563 119.800 -0.011 0.000 2.578 121 Q HA 0.287 4.632 4.340 0.008 0.000 0.284 121 Q C -1.610 174.472 176.000 0.138 0.000 0.960 121 Q CA -0.629 55.176 55.803 0.004 0.000 0.809 121 Q CB 1.556 30.189 28.738 -0.176 0.000 1.462 121 Q HN 0.151 nan 8.270 nan 0.000 0.392 122 D N 0.662 121.169 120.400 0.178 0.000 2.399 122 D HA 0.356 5.001 4.640 0.008 0.000 0.241 122 D C 0.098 176.633 176.300 0.391 0.000 1.133 122 D CA 0.756 54.885 54.000 0.216 0.000 0.890 122 D CB 0.720 41.617 40.800 0.163 0.000 1.201 122 D HN 0.644 nan 8.370 nan 0.000 0.432 123 G N 0.749 109.702 108.800 0.255 0.000 2.491 123 G HA2 0.245 4.210 3.960 0.008 0.000 0.238 123 G HA3 0.245 4.210 3.960 0.008 0.000 0.238 123 G C -0.266 174.608 174.900 -0.044 0.000 1.277 123 G CA -0.433 44.778 45.100 0.185 0.000 0.851 123 G HN 0.374 nan 8.290 nan 0.000 0.573 124 L N 1.630 122.537 121.223 -0.528 0.000 2.315 124 L HA 0.438 4.782 4.340 0.008 0.000 0.283 124 L C 0.472 177.110 176.870 -0.387 0.000 1.089 124 L CA -0.250 54.109 54.840 -0.801 0.000 0.833 124 L CB 0.298 41.367 42.059 -1.650 0.000 1.170 124 L HN 0.490 nan 8.230 nan 0.000 0.442 125 R N 6.266 126.623 120.500 -0.239 0.000 2.337 125 R HA 0.537 4.882 4.340 0.008 0.000 0.319 125 R C -0.980 175.276 176.300 -0.073 0.000 0.954 125 R CA -0.504 55.454 56.100 -0.238 0.000 0.840 125 R CB 1.155 31.274 30.300 -0.301 0.000 1.164 125 R HN 0.598 nan 8.270 nan 0.000 0.472 126 I N 1.775 122.297 120.570 -0.079 0.000 2.359 126 I HA 0.149 4.323 4.170 0.008 0.000 0.294 126 I C -0.208 176.016 176.117 0.177 0.000 0.987 126 I CA -0.546 60.783 61.300 0.048 0.000 1.225 126 I CB 1.554 39.554 38.000 -0.000 0.000 1.366 126 I HN 0.404 nan 8.210 nan 0.000 0.466 127 D N 5.037 125.583 120.400 0.243 0.000 2.280 127 D HA 0.556 5.201 4.640 0.008 0.000 0.236 127 D C 0.433 176.782 176.300 0.082 0.000 1.082 127 D CA 0.742 54.880 54.000 0.230 0.000 0.834 127 D CB 1.272 42.107 40.800 0.059 0.000 1.100 127 D HN 0.781 nan 8.370 nan 0.000 0.486 128 G N 4.081 112.921 108.800 0.066 0.000 2.525 128 G HA2 -0.242 3.723 3.960 0.008 0.000 0.248 128 G HA3 -0.242 3.723 3.960 0.008 0.000 0.248 128 G C -0.246 174.656 174.900 0.003 0.000 1.238 128 G CA -0.131 44.980 45.100 0.019 0.000 0.926 128 G HN 0.652 nan 8.290 nan 0.000 0.574 129 D N 2.204 122.592 120.400 -0.020 0.000 2.382 129 D HA 0.348 4.992 4.640 0.008 0.000 0.259 129 D C 0.064 176.332 176.300 -0.054 0.000 1.224 129 D CA -1.189 52.780 54.000 -0.052 0.000 0.894 129 D CB 1.172 41.928 40.800 -0.073 0.000 1.127 129 D HN 0.132 nan 8.370 nan 0.000 0.487 130 P HA -0.107 nan 4.420 nan 0.000 0.221 130 P C 1.057 178.338 177.300 -0.031 0.000 1.150 130 P CA 0.670 63.782 63.100 0.020 0.000 0.800 130 P CB 0.391 32.179 31.700 0.148 0.000 0.787 131 R N 0.251 120.560 120.500 -0.318 0.000 2.152 131 R HA -0.015 4.330 4.340 0.008 0.000 0.232 131 R C 2.340 178.586 176.300 -0.091 0.000 1.117 131 R CA 1.430 57.316 56.100 -0.357 0.000 0.981 131 R CB -0.781 29.229 30.300 -0.484 0.000 0.870 131 R HN 0.167 nan 8.270 nan 0.000 0.451 132 A N 0.357 123.137 122.820 -0.067 0.000 2.169 132 A HA 0.192 4.516 4.320 0.008 0.000 0.212 132 A C 1.729 179.314 177.584 0.003 0.000 1.153 132 A CA 0.944 52.965 52.037 -0.027 0.000 0.756 132 A CB 0.136 19.116 19.000 -0.033 0.000 0.813 132 A HN 0.303 nan 8.150 nan 0.000 0.471 133 A N -0.798 122.035 122.820 0.022 0.000 2.500 133 A HA 0.366 4.691 4.320 0.008 0.000 0.267 133 A C 1.587 179.206 177.584 0.059 0.000 1.290 133 A CA 0.343 52.401 52.037 0.036 0.000 0.928 133 A CB -0.430 18.589 19.000 0.032 0.000 1.066 133 A HN 0.449 nan 8.150 nan 0.000 0.516 134 R N 0.738 121.288 120.500 0.083 0.000 2.134 134 R HA -0.232 4.113 4.340 0.008 0.000 0.248 134 R C 1.206 177.538 176.300 0.055 0.000 1.143 134 R CA 2.512 58.673 56.100 0.101 0.000 0.957 134 R CB -0.226 30.145 30.300 0.118 0.000 0.867 134 R HN 0.453 nan 8.270 nan 0.000 0.441 135 D N 0.112 120.536 120.400 0.040 0.000 2.123 135 D HA -0.157 4.488 4.640 0.008 0.000 0.196 135 D C 1.499 177.824 176.300 0.042 0.000 0.992 135 D CA 1.541 55.559 54.000 0.030 0.000 0.833 135 D CB -0.464 40.347 40.800 0.019 0.000 0.954 135 D HN 0.317 nan 8.370 nan 0.000 0.455 136 D N 0.235 120.663 120.400 0.046 0.000 2.104 136 D HA -0.107 4.538 4.640 0.008 0.000 0.194 136 D C 2.303 178.654 176.300 0.085 0.000 0.994 136 D CA 0.486 54.523 54.000 0.062 0.000 0.830 136 D CB -0.372 40.452 40.800 0.039 0.000 0.959 136 D HN 0.281 nan 8.370 nan 0.000 0.452 137 I N 0.291 120.889 120.570 0.046 0.000 2.127 137 I HA -0.252 3.923 4.170 0.008 0.000 0.241 137 I C 2.479 178.657 176.117 0.101 0.000 1.075 137 I CA 0.718 62.036 61.300 0.030 0.000 1.334 137 I CB -0.408 37.567 38.000 -0.041 0.000 1.040 137 I HN -0.102 nan 8.210 nan 0.000 0.405 138 V N 1.218 121.166 119.914 0.056 0.000 2.287 138 V HA -0.274 3.850 4.120 0.008 0.000 0.248 138 V C 2.599 178.750 176.094 0.096 0.000 1.053 138 V CA 2.390 64.719 62.300 0.049 0.000 1.027 138 V CB -1.509 30.324 31.823 0.016 0.000 0.646 138 V HN 0.618 nan 8.190 nan 0.000 0.447 139 G N -1.793 107.067 108.800 0.100 0.000 2.418 139 G HA2 -0.335 3.630 3.960 0.008 0.000 0.217 139 G HA3 -0.335 3.630 3.960 0.008 0.000 0.217 139 G C 1.387 176.405 174.900 0.196 0.000 1.158 139 G CA 0.830 46.000 45.100 0.117 0.000 0.771 139 G HN 0.642 nan 8.290 nan 0.000 0.545 140 W N 1.723 123.029 121.300 0.009 0.000 2.358 140 W HA 0.095 4.759 4.660 0.007 0.000 0.303 140 W C 2.740 179.242 176.519 -0.028 0.000 1.208 140 W CA 2.074 59.417 57.345 -0.003 0.000 1.274 140 W CB -0.083 29.366 29.460 -0.019 0.000 1.138 140 W HN 0.250 nan 8.180 nan 0.000 0.515 141 A N -0.570 122.343 122.820 0.156 0.000 1.902 141 A HA -0.306 4.019 4.320 0.008 0.000 0.217 141 A C 2.095 179.571 177.584 -0.180 0.000 1.181 141 A CA 1.935 53.919 52.037 -0.088 0.000 0.623 141 A CB -1.566 17.430 19.000 -0.008 0.000 0.818 141 A HN 0.620 nan 8.150 nan 0.000 0.443 142 H N 0.034 119.027 119.070 -0.129 0.000 2.319 142 H HA -0.158 4.403 4.556 0.008 0.000 0.299 142 H C 1.307 176.548 175.328 -0.145 0.000 1.092 142 H CA 2.043 58.025 56.048 -0.109 0.000 1.302 142 H CB -0.064 29.667 29.762 -0.051 0.000 1.373 142 H HN 0.412 nan 8.280 nan 0.000 0.497 143 D N 0.270 120.576 120.400 -0.157 0.000 2.144 143 D HA -0.132 4.513 4.640 0.008 0.000 0.200 143 D C 2.352 178.448 176.300 -0.340 0.000 0.978 143 D CA 1.260 55.132 54.000 -0.214 0.000 0.833 143 D CB -0.363 40.341 40.800 -0.161 0.000 0.961 143 D HN 0.422 nan 8.370 nan 0.000 0.470 144 V N 0.069 119.679 119.914 -0.506 0.000 2.453 144 V HA -0.123 4.001 4.120 0.008 0.000 0.247 144 V C 2.134 178.038 176.094 -0.317 0.000 1.048 144 V CA 1.091 63.094 62.300 -0.496 0.000 1.049 144 V CB -0.301 31.095 31.823 -0.712 0.000 0.672 144 V HN -0.018 nan 8.190 nan 0.000 0.457 145 R N 0.933 121.243 120.500 -0.317 0.000 2.091 145 R HA -0.069 4.276 4.340 0.008 0.000 0.238 145 R C 2.481 178.701 176.300 -0.134 0.000 1.136 145 R CA 1.673 57.657 56.100 -0.194 0.000 0.959 145 R CB -1.111 29.058 30.300 -0.219 0.000 0.856 145 R HN 0.646 nan 8.270 nan 0.000 0.437 146 G N 0.267 108.934 108.800 -0.221 0.000 2.471 146 G HA2 -0.173 3.792 3.960 0.008 0.000 0.219 146 G HA3 -0.173 3.792 3.960 0.008 0.000 0.219 146 G C 1.326 176.158 174.900 -0.112 0.000 1.125 146 G CA 0.679 45.677 45.100 -0.171 0.000 0.775 146 G HN 0.410 nan 8.290 nan 0.000 0.548 147 A N -0.602 122.144 122.820 -0.123 0.000 2.178 147 A HA 0.495 4.820 4.320 0.008 0.000 0.211 147 A C 0.880 178.429 177.584 -0.057 0.000 1.157 147 A CA 0.141 52.124 52.037 -0.089 0.000 0.780 147 A CB 0.090 19.020 19.000 -0.116 0.000 0.828 147 A HN 0.223 nan 8.150 nan 0.000 0.476 148 I N 0.000 120.543 120.570 -0.045 0.000 2.984 148 I HA 0.000 4.175 4.170 0.008 0.000 0.288 148 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 148 I CB 0.000 38.032 38.000 0.053 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494