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 2cfx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.304 0.000 1.140 1 M CA 0.000 54.965 55.300 -0.558 0.000 0.988 1 M CB 0.000 31.932 32.600 -1.114 0.000 1.302 2 K N 3.207 123.495 120.400 -0.186 0.000 2.110 2 K HA 0.851 5.171 4.320 0.000 0.000 0.263 2 K C -1.365 175.174 176.600 -0.103 0.000 0.975 2 K CA -0.407 55.808 56.287 -0.120 0.000 0.895 2 K CB 1.277 33.730 32.500 -0.079 0.000 1.060 2 K HN 0.556 nan 8.250 nan 0.000 0.448 3 L N 3.574 124.749 121.223 -0.080 0.000 2.298 3 L HA 0.291 4.632 4.340 0.000 0.000 0.284 3 L C 0.495 177.342 176.870 -0.039 0.000 1.013 3 L CA -0.608 54.197 54.840 -0.058 0.000 0.824 3 L CB 1.607 43.632 42.059 -0.056 0.000 1.221 3 L HN 0.970 nan 8.230 nan 0.000 0.418 4 D N 1.526 121.909 120.400 -0.028 0.000 2.478 4 D HA 0.039 4.679 4.640 0.000 0.000 0.274 4 D C 0.449 176.740 176.300 -0.015 0.000 1.234 4 D CA -0.509 53.480 54.000 -0.020 0.000 1.069 4 D CB 0.963 41.754 40.800 -0.014 0.000 1.113 4 D HN 0.297 nan 8.370 nan 0.000 0.571 5 Q N -0.838 118.955 119.800 -0.011 0.000 2.297 5 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 5 Q C 1.749 177.747 176.000 -0.004 0.000 0.962 5 Q CA 0.884 56.682 55.803 -0.008 0.000 0.879 5 Q CB -0.185 28.549 28.738 -0.007 0.000 0.947 5 Q HN 0.489 nan 8.270 nan 0.000 0.462 6 I N 0.059 120.627 120.570 -0.002 0.000 2.439 6 I HA -0.153 4.017 4.170 0.000 0.000 0.251 6 I C 1.331 177.451 176.117 0.005 0.000 1.139 6 I CA 0.875 62.177 61.300 0.003 0.000 1.438 6 I CB -1.072 36.931 38.000 0.005 0.000 1.085 6 I HN 0.150 nan 8.210 nan 0.000 0.427 7 D N 1.579 121.980 120.400 0.001 0.000 2.078 7 D HA -0.125 4.515 4.640 0.000 0.000 0.193 7 D C 2.179 178.479 176.300 -0.001 0.000 0.990 7 D CA 1.233 55.234 54.000 0.001 0.000 0.827 7 D CB -0.292 40.503 40.800 -0.008 0.000 0.975 7 D HN 0.237 nan 8.370 nan 0.000 0.451 8 L N 0.778 121.997 121.223 -0.007 0.000 2.633 8 L HA -0.030 4.310 4.340 0.000 0.000 0.235 8 L C 1.777 178.644 176.870 -0.004 0.000 1.163 8 L CA 0.408 55.243 54.840 -0.009 0.000 0.859 8 L CB -0.146 41.905 42.059 -0.013 0.000 0.973 8 L HN 0.069 nan 8.230 nan 0.000 0.451 9 N N -0.902 117.798 118.700 0.001 0.000 2.407 9 N HA 0.117 4.857 4.740 0.000 0.000 0.182 9 N C 1.843 177.359 175.510 0.010 0.000 1.079 9 N CA 0.244 53.297 53.050 0.004 0.000 0.882 9 N CB 0.582 39.072 38.487 0.005 0.000 1.106 9 N HN 0.279 nan 8.380 nan 0.000 0.461 10 I N 1.647 122.225 120.570 0.014 0.000 2.179 10 I HA -0.215 3.955 4.170 0.000 0.000 0.242 10 I C 2.109 178.238 176.117 0.020 0.000 1.088 10 I CA 1.181 62.494 61.300 0.023 0.000 1.357 10 I CB -0.130 37.888 38.000 0.030 0.000 1.051 10 I HN 0.089 nan 8.210 nan 0.000 0.409 11 I N 0.396 120.971 120.570 0.007 0.000 2.493 11 I HA -0.239 3.931 4.170 0.000 0.000 0.254 11 I C 1.904 178.015 176.117 -0.009 0.000 1.160 11 I CA 1.431 62.727 61.300 -0.007 0.000 1.445 11 I CB -0.218 37.773 38.000 -0.015 0.000 1.086 11 I HN 0.306 nan 8.210 nan 0.000 0.433 12 E N -0.206 119.993 120.200 -0.002 0.000 2.431 12 E HA -0.101 4.250 4.350 0.000 0.000 0.200 12 E C 1.679 178.283 176.600 0.007 0.000 0.995 12 E CA 0.074 56.473 56.400 -0.001 0.000 0.915 12 E CB 0.338 30.037 29.700 -0.003 0.000 0.930 12 E HN 0.195 nan 8.360 nan 0.000 0.496 13 E N 0.773 120.981 120.200 0.013 0.000 2.158 13 E HA 0.008 4.358 4.350 0.000 0.000 0.191 13 E C 1.643 178.261 176.600 0.030 0.000 0.982 13 E CA 0.644 57.056 56.400 0.020 0.000 0.823 13 E CB 0.191 29.904 29.700 0.022 0.000 0.766 13 E HN 0.161 nan 8.360 nan 0.000 0.468 14 L N -0.185 121.059 121.223 0.035 0.000 2.341 14 L HA 0.041 4.381 4.340 0.000 0.000 0.214 14 L C 2.145 179.035 176.870 0.032 0.000 1.115 14 L CA 0.564 55.437 54.840 0.056 0.000 0.820 14 L CB -0.076 42.031 42.059 0.080 0.000 0.944 14 L HN 0.046 nan 8.230 nan 0.000 0.452 15 K N 0.781 121.184 120.400 0.004 0.000 2.362 15 K HA -0.171 4.149 4.320 0.000 0.000 0.200 15 K C 2.245 178.852 176.600 0.011 0.000 1.046 15 K CA 1.433 57.717 56.287 -0.006 0.000 0.952 15 K CB 0.137 32.629 32.500 -0.013 0.000 0.753 15 K HN 0.226 nan 8.250 nan 0.000 0.466 16 K N 0.172 120.584 120.400 0.019 0.000 2.244 16 K HA 0.009 4.329 4.320 0.000 0.000 0.200 16 K C 0.249 176.865 176.600 0.028 0.000 1.052 16 K CA 1.000 57.299 56.287 0.020 0.000 0.980 16 K CB 0.265 32.775 32.500 0.017 0.000 0.838 16 K HN 0.136 nan 8.250 nan 0.000 0.481 17 D N -1.122 119.301 120.400 0.037 0.000 2.863 17 D HA 0.203 4.843 4.640 0.000 0.000 0.245 17 D C 0.301 176.646 176.300 0.074 0.000 1.211 17 D CA 0.272 54.300 54.000 0.047 0.000 0.888 17 D CB 2.190 43.012 40.800 0.037 0.000 1.483 17 D HN 0.078 nan 8.370 nan 0.000 0.533 18 S N 3.078 118.837 115.700 0.099 0.000 2.524 18 S HA 0.114 4.584 4.470 0.000 0.000 0.215 18 S C 1.247 175.937 174.600 0.151 0.000 0.986 18 S CA -0.142 58.169 58.200 0.186 0.000 0.911 18 S CB 0.177 63.522 63.200 0.242 0.000 0.805 18 S HN 0.456 nan 8.310 nan 0.000 0.501 19 R N 0.725 121.269 120.500 0.072 0.000 2.276 19 R HA 0.335 4.675 4.340 0.000 0.000 0.196 19 R C -0.023 176.281 176.300 0.007 0.000 0.961 19 R CA -0.034 56.080 56.100 0.022 0.000 1.024 19 R CB -0.329 29.981 30.300 0.017 0.000 0.940 19 R HN 0.400 nan 8.270 nan 0.000 0.480 20 L N 2.694 123.933 121.223 0.026 0.000 2.601 20 L HA -0.039 4.301 4.340 0.000 0.000 0.277 20 L C 0.821 177.693 176.870 0.002 0.000 1.219 20 L CA -0.018 54.833 54.840 0.018 0.000 0.915 20 L CB 0.056 42.134 42.059 0.031 0.000 1.160 20 L HN 0.135 nan 8.230 nan 0.000 0.494 21 S N 3.535 119.231 115.700 -0.007 0.000 2.603 21 S HA 0.229 4.699 4.470 0.000 0.000 0.268 21 S C 1.256 175.856 174.600 -0.001 0.000 1.317 21 S CA -0.896 57.296 58.200 -0.014 0.000 1.012 21 S CB 1.236 64.427 63.200 -0.015 0.000 0.926 21 S HN 0.571 nan 8.310 nan 0.000 0.539 22 M N 1.583 121.182 119.600 -0.002 0.000 2.149 22 M HA -0.149 4.331 4.480 0.000 0.000 0.261 22 M C 2.942 179.247 176.300 0.008 0.000 1.064 22 M CA 2.278 57.583 55.300 0.008 0.000 1.102 22 M CB -2.417 30.187 32.600 0.006 0.000 1.369 22 M HN 0.969 nan 8.290 nan 0.000 0.408 23 R N 1.614 122.116 120.500 0.003 0.000 2.139 23 R HA -0.157 4.183 4.340 0.000 0.000 0.243 23 R C 1.700 178.003 176.300 0.005 0.000 1.145 23 R CA 1.901 58.003 56.100 0.004 0.000 0.976 23 R CB -1.522 28.779 30.300 0.000 0.000 0.866 23 R HN 0.774 nan 8.270 nan 0.000 0.449 24 E N -0.224 119.980 120.200 0.006 0.000 2.481 24 E HA 0.025 4.375 4.350 0.000 0.000 0.198 24 E C 1.659 178.267 176.600 0.013 0.000 1.027 24 E CA 0.370 56.775 56.400 0.009 0.000 0.900 24 E CB 0.085 29.790 29.700 0.007 0.000 0.993 24 E HN 0.399 nan 8.360 nan 0.000 0.482 25 L N 1.336 122.569 121.223 0.016 0.000 2.179 25 L HA 0.236 4.576 4.340 0.000 0.000 0.208 25 L C 2.121 179.002 176.870 0.018 0.000 1.096 25 L CA 1.867 56.720 54.840 0.022 0.000 0.779 25 L CB -0.568 41.509 42.059 0.030 0.000 0.922 25 L HN 0.167 nan 8.230 nan 0.000 0.443 26 G N -0.529 108.280 108.800 0.015 0.000 2.480 26 G HA2 -0.396 3.564 3.960 0.000 0.000 0.216 26 G HA3 -0.396 3.564 3.960 0.000 0.000 0.216 26 G C 1.741 176.647 174.900 0.011 0.000 1.200 26 G CA 1.488 46.595 45.100 0.012 0.000 0.782 26 G HN 0.486 nan 8.290 nan 0.000 0.554 27 R N 0.188 120.694 120.500 0.009 0.000 2.200 27 R HA 0.094 4.434 4.340 0.000 0.000 0.234 27 R C 2.644 178.950 176.300 0.009 0.000 1.127 27 R CA 2.519 58.624 56.100 0.008 0.000 0.989 27 R CB -1.387 28.918 30.300 0.007 0.000 0.869 27 R HN 0.684 nan 8.270 nan 0.000 0.459 28 K N 1.130 121.537 120.400 0.011 0.000 2.031 28 K HA 0.156 4.476 4.320 0.000 0.000 0.205 28 K C 2.050 178.657 176.600 0.011 0.000 1.049 28 K CA 1.534 57.828 56.287 0.012 0.000 0.939 28 K CB -0.530 31.979 32.500 0.015 0.000 0.717 28 K HN 0.913 nan 8.250 nan 0.000 0.438 29 I N -4.651 115.926 120.570 0.012 0.000 4.018 29 I HA 0.458 4.628 4.170 0.000 0.000 0.337 29 I C 0.769 176.891 176.117 0.009 0.000 1.327 29 I CA 0.401 61.707 61.300 0.010 0.000 1.100 29 I CB 0.073 38.080 38.000 0.012 0.000 1.025 29 I HN 0.257 nan 8.210 nan 0.000 0.396 30 K N 1.453 121.858 120.400 0.009 0.000 3.585 30 K HA -0.079 4.241 4.320 0.000 0.000 0.275 30 K C -0.906 175.699 176.600 0.008 0.000 1.026 30 K CA 1.544 57.835 56.287 0.007 0.000 0.800 30 K CB -2.705 29.798 32.500 0.006 0.000 1.401 30 K HN 0.611 nan 8.250 nan 0.000 0.453 31 L N 0.316 121.545 121.223 0.009 0.000 2.371 31 L HA 0.673 5.013 4.340 0.000 0.000 0.262 31 L C 1.090 177.965 176.870 0.010 0.000 1.006 31 L CA -0.666 54.180 54.840 0.010 0.000 0.818 31 L CB 2.312 44.378 42.059 0.012 0.000 1.354 31 L HN 0.723 nan 8.230 nan 0.000 0.415 32 S N 2.302 118.008 115.700 0.009 0.000 2.549 32 S HA 0.155 4.625 4.470 0.000 0.000 0.286 32 S C -1.899 172.707 174.600 0.010 0.000 1.314 32 S CA -0.761 57.444 58.200 0.008 0.000 1.062 32 S CB 0.896 64.101 63.200 0.008 0.000 0.865 32 S HN 0.400 nan 8.310 nan 0.000 0.498 33 P HA -0.198 nan 4.420 nan 0.000 0.229 33 P C -1.501 175.805 177.300 0.010 0.000 0.791 33 P CA 1.886 64.991 63.100 0.009 0.000 1.091 33 P CB -1.351 30.353 31.700 0.006 0.000 0.715 34 P HA -0.077 nan 4.420 nan 0.000 0.236 34 P C 1.489 178.797 177.300 0.014 0.000 1.172 34 P CA 1.333 64.439 63.100 0.010 0.000 0.759 34 P CB -0.550 31.155 31.700 0.008 0.000 0.843 35 S N -0.869 114.840 115.700 0.014 0.000 2.348 35 S HA -0.100 4.370 4.470 0.000 0.000 0.219 35 S C 1.941 176.553 174.600 0.021 0.000 1.033 35 S CA 1.053 59.263 58.200 0.016 0.000 0.974 35 S CB -1.247 61.961 63.200 0.014 0.000 0.868 35 S HN -0.087 nan 8.310 nan 0.000 0.459 36 V N 2.180 122.106 119.914 0.020 0.000 2.250 36 V HA -0.229 3.891 4.120 0.000 0.000 0.253 36 V C 3.051 179.163 176.094 0.031 0.000 1.065 36 V CA 2.587 64.903 62.300 0.025 0.000 1.039 36 V CB -1.493 30.343 31.823 0.023 0.000 0.647 36 V HN 0.897 nan 8.190 nan 0.000 0.446 37 T N -2.073 112.497 114.554 0.027 0.000 3.007 37 T HA -0.174 4.176 4.350 0.000 0.000 0.270 37 T C 1.658 176.378 174.700 0.034 0.000 1.107 37 T CA 1.693 63.810 62.100 0.029 0.000 1.118 37 T CB -0.161 68.717 68.868 0.018 0.000 0.889 37 T HN 0.462 nan 8.240 nan 0.000 0.506 38 E N 1.022 121.242 120.200 0.033 0.000 2.170 38 E HA 0.120 4.470 4.350 0.000 0.000 0.191 38 E C 2.421 179.052 176.600 0.052 0.000 0.981 38 E CA 0.643 57.066 56.400 0.039 0.000 0.830 38 E CB -0.161 29.558 29.700 0.033 0.000 0.775 38 E HN 0.556 nan 8.360 nan 0.000 0.470 39 R N -0.265 120.264 120.500 0.048 0.000 2.080 39 R HA -0.090 4.250 4.340 0.000 0.000 0.236 39 R C 2.281 178.623 176.300 0.069 0.000 1.137 39 R CA 1.714 57.846 56.100 0.054 0.000 0.943 39 R CB -0.584 29.740 30.300 0.041 0.000 0.846 39 R HN 0.108 nan 8.270 nan 0.000 0.431 40 V N 0.967 120.923 119.914 0.069 0.000 2.515 40 V HA -0.230 3.890 4.120 0.000 0.000 0.250 40 V C 2.958 179.107 176.094 0.093 0.000 1.058 40 V CA 2.251 64.606 62.300 0.090 0.000 1.064 40 V CB -1.006 30.877 31.823 0.100 0.000 0.675 40 V HN 0.473 nan 8.190 nan 0.000 0.461 41 R N 0.037 120.580 120.500 0.072 0.000 2.081 41 R HA -0.164 4.176 4.340 0.000 0.000 0.235 41 R C 2.215 178.557 176.300 0.070 0.000 1.131 41 R CA 2.299 58.434 56.100 0.059 0.000 0.960 41 R CB -1.497 28.825 30.300 0.037 0.000 0.856 41 R HN 0.675 nan 8.270 nan 0.000 0.436 42 Q N 0.513 120.375 119.800 0.103 0.000 2.269 42 Q HA 0.346 4.686 4.340 0.000 0.000 0.201 42 Q C 2.399 178.564 176.000 0.275 0.000 0.946 42 Q CA 1.072 56.983 55.803 0.179 0.000 0.877 42 Q CB -0.355 28.522 28.738 0.232 0.000 0.963 42 Q HN 0.679 nan 8.270 nan 0.000 0.472 43 L N 0.761 122.090 121.223 0.176 0.000 2.017 43 L HA -0.198 4.142 4.340 0.000 0.000 0.208 43 L C 2.855 179.804 176.870 0.132 0.000 1.073 43 L CA 2.100 57.026 54.840 0.143 0.000 0.745 43 L CB -0.210 41.898 42.059 0.083 0.000 0.894 43 L HN 0.778 nan 8.230 nan 0.000 0.432 44 E N -0.338 119.929 120.200 0.112 0.000 2.442 44 E HA -0.115 4.235 4.350 0.000 0.000 0.195 44 E C 1.973 178.612 176.600 0.064 0.000 1.030 44 E CA 1.016 57.472 56.400 0.093 0.000 0.869 44 E CB 0.066 29.850 29.700 0.140 0.000 0.857 44 E HN 0.472 nan 8.360 nan 0.000 0.505 45 S N 0.290 116.012 115.700 0.037 0.000 2.406 45 S HA -0.007 4.463 4.470 0.000 0.000 0.224 45 S C 1.640 176.162 174.600 -0.130 0.000 1.030 45 S CA 0.037 58.193 58.200 -0.074 0.000 0.958 45 S CB -0.762 62.346 63.200 -0.153 0.000 0.811 45 S HN 0.286 nan 8.310 nan 0.000 0.489 46 F N 2.614 122.571 119.950 0.012 0.000 2.699 46 F HA 0.276 4.803 4.527 0.000 0.000 0.298 46 F C 1.896 177.698 175.800 0.003 0.000 1.154 46 F CA 0.484 58.488 58.000 0.007 0.000 1.457 46 F CB -0.338 38.664 39.000 0.004 0.000 1.106 46 F HN 0.466 nan 8.300 nan 0.000 0.585 47 G N 0.729 109.614 108.800 0.142 0.000 2.198 47 G HA2 -0.318 3.643 3.960 0.000 0.000 0.257 47 G HA3 -0.318 3.643 3.960 0.000 0.000 0.257 47 G C 0.829 175.768 174.900 0.066 0.000 1.042 47 G CA 0.501 45.650 45.100 0.081 0.000 0.791 47 G HN 0.459 nan 8.290 nan 0.000 0.502 48 I N -0.273 120.340 120.570 0.072 0.000 2.429 48 I HA 0.246 4.416 4.170 0.000 0.000 0.247 48 I C 1.625 177.736 176.117 -0.011 0.000 1.099 48 I CA 0.416 61.735 61.300 0.031 0.000 1.422 48 I CB 0.074 38.094 38.000 0.034 0.000 1.112 48 I HN 0.232 nan 8.210 nan 0.000 0.430 49 I N 1.736 122.291 120.570 -0.024 0.000 2.421 49 I HA -0.018 4.152 4.170 0.000 0.000 0.291 49 I C 1.123 177.188 176.117 -0.087 0.000 1.089 49 I CA 0.422 61.655 61.300 -0.111 0.000 1.354 49 I CB 0.632 38.531 38.000 -0.169 0.000 1.413 49 I HN 0.137 nan 8.210 nan 0.000 0.513 50 K N 4.272 124.615 120.400 -0.094 0.000 2.276 50 K HA 0.150 4.470 4.320 0.000 0.000 0.198 50 K C 0.412 176.990 176.600 -0.037 0.000 1.052 50 K CA 0.498 56.761 56.287 -0.040 0.000 0.984 50 K CB 0.546 33.034 32.500 -0.021 0.000 0.836 50 K HN 0.569 nan 8.250 nan 0.000 0.490 51 Q N -0.664 119.072 119.800 -0.106 0.000 2.479 51 Q HA 0.199 4.539 4.340 0.000 0.000 0.276 51 Q C -1.928 173.964 176.000 -0.180 0.000 0.989 51 Q CA -0.643 55.133 55.803 -0.044 0.000 0.864 51 Q CB 1.361 30.102 28.738 0.004 0.000 1.444 51 Q HN -0.025 nan 8.270 nan 0.000 0.388 52 Y N 0.987 121.295 120.300 0.013 0.000 2.326 52 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 52 Y C 0.559 176.465 175.900 0.011 0.000 1.023 52 Y CA 0.054 58.161 58.100 0.012 0.000 1.143 52 Y CB 2.139 40.605 38.460 0.010 0.000 1.183 52 Y HN 0.549 nan 8.280 nan 0.000 0.485 53 T N 3.006 117.633 114.554 0.122 0.000 2.654 53 T HA 0.709 5.059 4.350 0.000 0.000 0.289 53 T C -2.035 172.701 174.700 0.060 0.000 1.062 53 T CA -0.632 61.511 62.100 0.073 0.000 1.041 53 T CB 1.093 69.983 68.868 0.036 0.000 1.417 53 T HN 0.413 nan 8.240 nan 0.000 0.510 54 L N 1.943 123.191 121.223 0.042 0.000 2.436 54 L HA 0.617 4.957 4.340 0.000 0.000 0.268 54 L C -0.880 176.007 176.870 0.028 0.000 0.974 54 L CA -0.414 54.447 54.840 0.035 0.000 0.826 54 L CB 1.926 44.003 42.059 0.031 0.000 1.291 54 L HN 0.684 nan 8.230 nan 0.000 0.406 55 E N 4.116 124.332 120.200 0.026 0.000 2.183 55 E HA 0.665 5.015 4.350 0.000 0.000 0.271 55 E C -1.985 174.627 176.600 0.020 0.000 0.919 55 E CA -0.586 55.828 56.400 0.024 0.000 0.781 55 E CB 2.231 31.947 29.700 0.026 0.000 1.140 55 E HN 0.437 nan 8.360 nan 0.000 0.402 56 V N 2.986 122.909 119.914 0.017 0.000 2.925 56 V HA 0.165 4.285 4.120 0.000 0.000 0.311 56 V C -1.101 174.999 176.094 0.010 0.000 1.104 56 V CA -0.875 61.432 62.300 0.011 0.000 0.954 56 V CB 2.151 33.978 31.823 0.007 0.000 1.022 56 V HN 0.787 nan 8.190 nan 0.000 0.427 57 D N 3.289 123.693 120.400 0.008 0.000 2.411 57 D HA 0.212 4.852 4.640 0.000 0.000 0.225 57 D C 1.046 177.347 176.300 0.002 0.000 1.156 57 D CA -0.159 53.846 54.000 0.008 0.000 0.874 57 D CB 1.484 42.290 40.800 0.009 0.000 1.034 57 D HN 0.431 nan 8.370 nan 0.000 0.502 58 Q N 3.233 123.033 119.800 -0.002 0.000 2.152 58 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 58 Q C 1.580 177.574 176.000 -0.009 0.000 0.985 58 Q CA 1.187 56.983 55.803 -0.011 0.000 0.863 58 Q CB -0.152 28.574 28.738 -0.020 0.000 0.904 58 Q HN 0.613 nan 8.270 nan 0.000 0.422 59 K N 1.201 121.600 120.400 -0.003 0.000 2.097 59 K HA -0.137 4.183 4.320 0.000 0.000 0.205 59 K C 1.779 178.379 176.600 -0.000 0.000 1.050 59 K CA 1.189 57.476 56.287 -0.000 0.000 0.938 59 K CB 0.097 32.602 32.500 0.007 0.000 0.718 59 K HN 0.013 nan 8.250 nan 0.000 0.442 60 K N 0.473 120.874 120.400 0.001 0.000 2.217 60 K HA 0.036 4.356 4.320 0.000 0.000 0.202 60 K C 1.530 178.129 176.600 -0.002 0.000 1.051 60 K CA 0.623 56.910 56.287 0.001 0.000 0.952 60 K CB 0.108 32.610 32.500 0.003 0.000 0.736 60 K HN 0.164 nan 8.250 nan 0.000 0.453 61 L N 0.229 121.449 121.223 -0.005 0.000 2.675 61 L HA 0.054 4.394 4.340 0.000 0.000 0.239 61 L C 0.962 177.825 176.870 -0.011 0.000 1.151 61 L CA 0.385 55.220 54.840 -0.009 0.000 0.905 61 L CB -0.470 41.582 42.059 -0.012 0.000 1.057 61 L HN 0.462 nan 8.230 nan 0.000 0.435 62 G N 0.404 109.199 108.800 -0.009 0.000 2.176 62 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 62 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 62 G C 0.221 175.112 174.900 -0.014 0.000 0.979 62 G CA -0.155 44.939 45.100 -0.010 0.000 0.641 62 G HN 0.308 nan 8.290 nan 0.000 0.530 63 L N 1.286 122.498 121.223 -0.018 0.000 2.504 63 L HA 0.340 4.680 4.340 0.000 0.000 0.249 63 L C -1.191 175.667 176.870 -0.020 0.000 1.120 63 L CA -1.746 53.079 54.840 -0.026 0.000 0.997 63 L CB 1.376 43.410 42.059 -0.041 0.000 1.349 63 L HN -0.049 nan 8.230 nan 0.000 0.439 64 P HA 0.005 nan 4.420 nan 0.000 0.241 64 P C 0.357 177.658 177.300 0.001 0.000 1.191 64 P CA 0.474 63.574 63.100 -0.000 0.000 0.771 64 P CB 0.611 32.315 31.700 0.007 0.000 0.929 65 V N 0.194 120.102 119.914 -0.010 0.000 2.435 65 V HA 0.376 4.497 4.120 0.000 0.000 0.290 65 V C 0.259 176.329 176.094 -0.039 0.000 1.030 65 V CA -0.178 62.115 62.300 -0.012 0.000 0.881 65 V CB 1.661 33.479 31.823 -0.008 0.000 0.983 65 V HN -0.050 nan 8.190 nan 0.000 0.445 66 S N 2.526 118.203 115.700 -0.038 0.000 2.568 66 S HA 0.742 5.212 4.470 0.000 0.000 0.293 66 S C -0.894 173.665 174.600 -0.069 0.000 1.089 66 S CA -0.498 57.659 58.200 -0.071 0.000 0.945 66 S CB 1.828 64.995 63.200 -0.056 0.000 1.077 66 S HN 0.788 nan 8.310 nan 0.000 0.485 67 C N 2.549 121.791 119.300 -0.096 0.000 2.783 67 C HA 0.549 5.009 4.460 0.000 0.000 0.312 67 C C -0.671 174.280 174.990 -0.066 0.000 1.182 67 C CA -0.936 58.043 59.018 -0.065 0.000 1.432 67 C CB 0.903 28.609 27.740 -0.057 0.000 1.933 67 C HN 0.716 nan 8.230 nan 0.000 0.473 68 I N 2.992 123.577 120.570 0.025 0.000 2.395 68 I HA 0.461 4.631 4.170 0.000 0.000 0.289 68 I C -0.095 176.092 176.117 0.117 0.000 1.023 68 I CA 0.020 61.375 61.300 0.092 0.000 1.350 68 I CB 1.076 39.204 38.000 0.212 0.000 1.409 68 I HN 0.336 nan 8.210 nan 0.000 0.507 69 V N 6.292 126.274 119.914 0.114 0.000 2.531 69 V HA 0.304 4.424 4.120 0.000 0.000 0.301 69 V C -0.046 176.157 176.094 0.182 0.000 1.034 69 V CA -0.923 61.453 62.300 0.127 0.000 0.865 69 V CB 1.931 33.885 31.823 0.218 0.000 0.995 69 V HN 0.645 nan 8.190 nan 0.000 0.424 70 E N 3.151 123.431 120.200 0.132 0.000 2.229 70 E HA 0.653 5.003 4.350 0.000 0.000 0.283 70 E C -0.191 176.491 176.600 0.136 0.000 1.030 70 E CA -0.298 56.197 56.400 0.158 0.000 0.836 70 E CB 1.759 31.538 29.700 0.131 0.000 1.068 70 E HN 0.814 nan 8.360 nan 0.000 0.401 71 A N 2.736 125.655 122.820 0.164 0.000 2.330 71 A HA 0.520 4.840 4.320 0.000 0.000 0.327 71 A C -0.299 177.304 177.584 0.032 0.000 1.155 71 A CA -0.682 51.412 52.037 0.095 0.000 0.803 71 A CB 1.637 20.675 19.000 0.064 0.000 1.208 71 A HN 0.498 nan 8.150 nan 0.000 0.477 72 T N 1.298 115.841 114.554 -0.019 0.000 2.815 72 T HA 0.485 4.835 4.350 0.000 0.000 0.289 72 T C -0.385 174.252 174.700 -0.105 0.000 1.000 72 T CA -0.422 61.652 62.100 -0.044 0.000 0.958 72 T CB 0.401 69.261 68.868 -0.014 0.000 0.944 72 T HN 0.636 nan 8.240 nan 0.000 0.442 73 V N 5.412 125.219 119.914 -0.179 0.000 2.788 73 V HA 0.175 4.295 4.120 0.000 0.000 0.307 73 V C 0.801 176.779 176.094 -0.193 0.000 1.069 73 V CA 0.329 62.464 62.300 -0.275 0.000 1.173 73 V CB 0.448 31.918 31.823 -0.590 0.000 0.925 73 V HN 0.856 nan 8.190 nan 0.000 0.492 74 K N 3.991 124.311 120.400 -0.132 0.000 2.110 74 K HA 0.371 4.691 4.320 0.000 0.000 0.263 74 K C 0.633 177.166 176.600 -0.111 0.000 0.975 74 K CA -0.521 55.702 56.287 -0.106 0.000 0.895 74 K CB 0.591 33.036 32.500 -0.091 0.000 1.060 74 K HN 0.781 nan 8.250 nan 0.000 0.448 75 N N 0.806 119.454 118.700 -0.086 0.000 2.741 75 N HA -0.294 4.446 4.740 0.000 0.000 0.251 75 N C -0.084 175.388 175.510 -0.063 0.000 1.112 75 N CA 0.914 53.926 53.050 -0.063 0.000 0.750 75 N CB -1.295 37.160 38.487 -0.053 0.000 1.119 75 N HN 0.903 nan 8.380 nan 0.000 0.561 76 A N -0.972 121.783 122.820 -0.107 0.000 2.816 76 A HA -0.246 4.074 4.320 0.000 0.000 0.270 76 A C 0.224 177.739 177.584 -0.114 0.000 1.413 76 A CA 1.576 53.557 52.037 -0.093 0.000 0.866 76 A CB -1.243 17.779 19.000 0.037 0.000 1.032 76 A HN 0.459 nan 8.150 nan 0.000 0.642 77 D N -1.217 119.069 120.400 -0.190 0.000 2.622 77 D HA 0.501 5.141 4.640 0.000 0.000 0.262 77 D C 0.865 177.148 176.300 -0.029 0.000 1.189 77 D CA -0.420 53.557 54.000 -0.038 0.000 0.985 77 D CB -0.278 40.532 40.800 0.015 0.000 0.994 77 D HN 0.475 nan 8.370 nan 0.000 0.513 78 Y N 0.493 120.897 120.300 0.173 0.000 2.224 78 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 78 Y C 2.246 178.291 175.900 0.241 0.000 1.146 78 Y CA 0.781 59.026 58.100 0.242 0.000 1.182 78 Y CB 0.222 38.803 38.460 0.203 0.000 0.983 78 Y HN 0.215 nan 8.280 nan 0.000 0.524 79 E N 0.340 120.731 120.200 0.318 0.000 2.031 79 E HA -0.219 4.131 4.350 0.000 0.000 0.193 79 E C 2.252 178.951 176.600 0.165 0.000 0.994 79 E CA 1.128 57.652 56.400 0.207 0.000 0.800 79 E CB -0.402 29.388 29.700 0.151 0.000 0.752 79 E HN 0.402 nan 8.360 nan 0.000 0.447 80 R N -0.525 120.076 120.500 0.169 0.000 2.096 80 R HA -0.137 4.203 4.340 0.000 0.000 0.235 80 R C 2.363 178.741 176.300 0.130 0.000 1.127 80 R CA 1.182 57.377 56.100 0.159 0.000 0.968 80 R CB -0.445 29.974 30.300 0.198 0.000 0.861 80 R HN 0.164 nan 8.270 nan 0.000 0.440 81 F N 1.631 121.619 119.950 0.064 0.000 2.102 81 F HA -0.178 4.349 4.527 0.000 0.000 0.298 81 F C 2.264 178.036 175.800 -0.047 0.000 1.105 81 F CA 1.972 59.973 58.000 0.001 0.000 1.239 81 F CB -0.236 38.767 39.000 0.006 0.000 0.991 81 F HN -0.076 nan 8.300 nan 0.000 0.474 82 K N -0.078 120.344 120.400 0.036 0.000 2.026 82 K HA -0.164 4.157 4.320 0.000 0.000 0.208 82 K C 2.278 178.785 176.600 -0.155 0.000 1.048 82 K CA 1.740 57.985 56.287 -0.071 0.000 0.929 82 K CB -0.407 32.158 32.500 0.108 0.000 0.713 82 K HN 0.272 nan 8.250 nan 0.000 0.439 83 S N 0.352 116.005 115.700 -0.079 0.000 2.369 83 S HA -0.241 4.229 4.470 0.000 0.000 0.225 83 S C 1.622 176.109 174.600 -0.188 0.000 1.043 83 S CA 1.768 59.910 58.200 -0.096 0.000 1.074 83 S CB -0.717 62.465 63.200 -0.030 0.000 0.962 83 S HN 0.456 nan 8.310 nan 0.000 0.433 84 Y N 2.057 122.100 120.300 -0.429 0.000 2.030 84 Y HA -0.242 4.308 4.550 0.000 0.000 0.272 84 Y C 2.093 177.682 175.900 -0.519 0.000 1.185 84 Y CA 1.621 59.345 58.100 -0.627 0.000 1.120 84 Y CB -0.549 37.175 38.460 -1.226 0.000 0.955 84 Y HN 0.164 nan 8.280 nan 0.000 0.495 85 I N 0.603 120.693 120.570 -0.801 0.000 2.493 85 I HA -0.269 3.901 4.170 0.000 0.000 0.254 85 I C 2.047 177.875 176.117 -0.483 0.000 1.160 85 I CA 1.533 62.377 61.300 -0.760 0.000 1.445 85 I CB -1.181 36.373 38.000 -0.742 0.000 1.086 85 I HN 0.511 nan 8.210 nan 0.000 0.433 86 Q N -0.372 119.209 119.800 -0.365 0.000 2.472 86 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 86 Q C 1.588 177.456 176.000 -0.220 0.000 0.958 86 Q CA 1.275 56.937 55.803 -0.235 0.000 0.932 86 Q CB 0.036 28.681 28.738 -0.154 0.000 1.007 86 Q HN 0.583 nan 8.270 nan 0.000 0.508 87 T N -2.706 111.677 114.554 -0.284 0.000 3.122 87 T HA 0.279 4.629 4.350 0.000 0.000 0.250 87 T C 0.427 174.972 174.700 -0.258 0.000 1.067 87 T CA -0.206 61.756 62.100 -0.230 0.000 0.966 87 T CB 0.035 68.783 68.868 -0.201 0.000 1.002 87 T HN -0.034 nan 8.240 nan 0.000 0.542 88 L N 2.509 123.541 121.223 -0.319 0.000 2.322 88 L HA 0.561 4.901 4.340 0.000 0.000 0.279 88 L C -2.173 174.582 176.870 -0.191 0.000 1.036 88 L CA -2.511 52.168 54.840 -0.268 0.000 0.807 88 L CB 1.177 43.039 42.059 -0.328 0.000 1.226 88 L HN 0.023 nan 8.230 nan 0.000 0.433 89 P HA 0.248 nan 4.420 nan 0.000 0.282 89 P C -0.675 176.533 177.300 -0.153 0.000 1.249 89 P CA -0.297 62.727 63.100 -0.126 0.000 0.806 89 P CB 0.706 32.351 31.700 -0.093 0.000 0.984 90 N N -0.272 118.343 118.700 -0.142 0.000 2.776 90 N HA -0.102 4.638 4.740 0.000 0.000 0.249 90 N C -0.711 174.666 175.510 -0.221 0.000 1.111 90 N CA 0.645 53.598 53.050 -0.161 0.000 0.711 90 N CB -1.435 36.961 38.487 -0.153 0.000 1.065 90 N HN 0.356 nan 8.380 nan 0.000 0.556 91 I N 1.154 121.593 120.570 -0.218 0.000 2.310 91 I HA 0.107 4.277 4.170 0.000 0.000 0.287 91 I C 1.717 177.700 176.117 -0.223 0.000 1.073 91 I CA -0.232 60.912 61.300 -0.260 0.000 1.216 91 I CB 0.879 38.737 38.000 -0.236 0.000 1.415 91 I HN 0.146 nan 8.210 nan 0.000 0.480 92 E N 5.819 125.857 120.200 -0.270 0.000 2.106 92 E HA -0.113 4.237 4.350 0.000 0.000 0.192 92 E C -0.378 176.176 176.600 -0.077 0.000 0.984 92 E CA 1.206 57.499 56.400 -0.178 0.000 0.806 92 E CB 0.408 29.992 29.700 -0.192 0.000 0.750 92 E HN 0.511 nan 8.360 nan 0.000 0.458 93 F N -2.725 117.128 119.950 -0.161 0.000 2.693 93 F HA 0.510 5.037 4.527 0.000 0.000 0.309 93 F C -1.396 174.225 175.800 -0.299 0.000 1.129 93 F CA -1.948 55.867 58.000 -0.307 0.000 0.948 93 F CB 1.027 39.775 39.000 -0.420 0.000 1.315 93 F HN -0.239 nan 8.300 nan 0.000 0.447 94 C N 3.202 122.440 119.300 -0.103 0.000 2.571 94 C HA 0.701 5.161 4.460 0.000 0.000 0.343 94 C C -1.508 173.471 174.990 -0.018 0.000 1.082 94 C CA -0.605 58.434 59.018 0.034 0.000 1.339 94 C CB -0.712 27.056 27.740 0.046 0.000 1.893 94 C HN 0.765 nan 8.230 nan 0.000 0.445 95 Y N 3.127 123.670 120.300 0.404 0.000 2.361 95 Y HA 0.602 5.152 4.550 0.000 0.000 0.332 95 Y C 0.578 176.653 175.900 0.291 0.000 1.101 95 Y CA -0.636 57.626 58.100 0.270 0.000 1.137 95 Y CB 0.838 39.373 38.460 0.126 0.000 1.207 95 Y HN 0.584 nan 8.280 nan 0.000 0.463 96 R N 4.145 124.847 120.500 0.337 0.000 2.298 96 R HA 0.490 4.830 4.340 0.000 0.000 0.310 96 R C -1.221 175.065 176.300 -0.023 0.000 1.068 96 R CA -0.162 55.922 56.100 -0.027 0.000 0.957 96 R CB -0.205 30.045 30.300 -0.083 0.000 1.003 96 R HN 0.730 nan 8.270 nan 0.000 0.454 97 I N 0.497 121.006 120.570 -0.103 0.000 2.740 97 I HA 0.740 4.910 4.170 0.000 0.000 0.303 97 I C -0.705 175.368 176.117 -0.073 0.000 1.044 97 I CA -1.454 59.821 61.300 -0.043 0.000 1.064 97 I CB 2.586 40.599 38.000 0.020 0.000 1.249 97 I HN 0.629 nan 8.210 nan 0.000 0.433 98 A N 3.469 126.259 122.820 -0.050 0.000 2.260 98 A HA 0.877 5.197 4.320 0.000 0.000 0.312 98 A C 0.298 177.865 177.584 -0.028 0.000 1.321 98 A CA 0.446 52.455 52.037 -0.046 0.000 0.928 98 A CB -0.362 18.612 19.000 -0.043 0.000 1.158 98 A HN 1.349 nan 8.150 nan 0.000 0.542 99 G N 0.387 109.174 108.800 -0.022 0.000 2.593 99 G HA2 0.497 4.457 3.960 0.000 0.000 0.103 99 G HA3 0.497 4.457 3.960 0.000 0.000 0.103 99 G C 0.683 175.581 174.900 -0.003 0.000 1.103 99 G CA 0.243 45.339 45.100 -0.008 0.000 1.109 99 G HN 1.258 nan 8.290 nan 0.000 0.516 100 A N -0.276 122.549 122.820 0.008 0.000 1.911 100 A HA 0.775 5.095 4.320 0.000 0.000 0.212 100 A C 1.676 179.269 177.584 0.014 0.000 1.189 100 A CA 2.145 54.189 52.037 0.013 0.000 0.639 100 A CB -0.849 18.163 19.000 0.019 0.000 0.839 100 A HN 2.028 nan 8.150 nan 0.000 0.449 101 A N -1.558 121.275 122.820 0.022 0.000 2.259 101 A HA 0.411 4.731 4.320 0.000 0.000 0.278 101 A C 1.108 178.684 177.584 -0.014 0.000 1.107 101 A CA 0.230 52.281 52.037 0.023 0.000 0.828 101 A CB 0.012 19.048 19.000 0.059 0.000 1.111 101 A HN 0.522 nan 8.150 nan 0.000 0.498 102 C N -2.296 116.982 119.300 -0.037 0.000 2.513 102 C HA 0.380 4.840 4.460 0.000 0.000 0.292 102 C C 0.043 174.756 174.990 -0.461 0.000 1.359 102 C CA 0.085 58.977 59.018 -0.209 0.000 1.778 102 C CB -1.219 26.462 27.740 -0.098 0.000 2.180 102 C HN 0.634 nan 8.230 nan 0.000 0.509 103 Y N -0.813 119.510 120.300 0.037 0.000 2.534 103 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 103 Y C -0.347 175.657 175.900 0.173 0.000 1.031 103 Y CA -0.904 57.270 58.100 0.123 0.000 1.022 103 Y CB 1.053 39.591 38.460 0.129 0.000 1.292 103 Y HN -0.127 nan 8.280 nan 0.000 0.459 104 M N 4.166 124.019 119.600 0.423 0.000 2.243 104 M HA 0.692 5.172 4.480 0.000 0.000 0.324 104 M C -1.815 174.779 176.300 0.490 0.000 1.031 104 M CA -0.707 54.844 55.300 0.419 0.000 0.949 104 M CB 1.052 33.906 32.600 0.424 0.000 1.615 104 M HN 0.549 nan 8.290 nan 0.000 0.430 105 L N 1.519 122.937 121.223 0.324 0.000 2.359 105 L HA 0.797 5.137 4.340 0.000 0.000 0.256 105 L C -1.190 175.503 176.870 -0.295 0.000 1.026 105 L CA -0.771 54.099 54.840 0.048 0.000 0.828 105 L CB 1.909 44.004 42.059 0.061 0.000 1.406 105 L HN 0.668 nan 8.230 nan 0.000 0.413 106 K N 1.795 121.664 120.400 -0.884 0.000 2.376 106 K HA 0.636 4.956 4.320 0.000 0.000 0.257 106 K C -1.728 174.543 176.600 -0.549 0.000 0.939 106 K CA -0.613 55.199 56.287 -0.791 0.000 0.809 106 K CB 1.788 33.588 32.500 -1.168 0.000 1.121 106 K HN 0.844 nan 8.250 nan 0.000 0.425 107 I N 3.621 123.942 120.570 -0.415 0.000 2.530 107 I HA 0.320 4.490 4.170 0.000 0.000 0.297 107 I C -1.254 174.684 176.117 -0.298 0.000 1.011 107 I CA -0.988 60.051 61.300 -0.434 0.000 1.107 107 I CB 1.780 39.356 38.000 -0.707 0.000 1.285 107 I HN 0.769 nan 8.210 nan 0.000 0.436 108 N N 5.187 123.737 118.700 -0.250 0.000 2.399 108 N HA 0.753 5.493 4.740 0.000 0.000 0.295 108 N C -1.205 174.218 175.510 -0.145 0.000 1.048 108 N CA -0.440 52.513 53.050 -0.161 0.000 0.886 108 N CB 2.020 40.434 38.487 -0.123 0.000 1.185 108 N HN 0.657 nan 8.380 nan 0.000 0.487 109 A N 1.026 123.785 122.820 -0.101 0.000 2.572 109 A HA 0.439 4.759 4.320 0.000 0.000 0.295 109 A C 0.004 177.562 177.584 -0.044 0.000 1.072 109 A CA -0.614 51.376 52.037 -0.079 0.000 0.691 109 A CB 0.993 19.942 19.000 -0.084 0.000 1.291 109 A HN 0.613 nan 8.150 nan 0.000 0.404 110 E N 0.510 120.692 120.200 -0.031 0.000 2.110 110 E HA 0.030 4.380 4.350 0.000 0.000 0.193 110 E C 0.837 177.433 176.600 -0.007 0.000 0.988 110 E CA 1.801 58.191 56.400 -0.016 0.000 0.804 110 E CB -0.119 29.575 29.700 -0.010 0.000 0.745 110 E HN 0.849 nan 8.360 nan 0.000 0.458 111 S N -2.298 113.400 115.700 -0.003 0.000 2.636 111 S HA 0.329 4.799 4.470 0.000 0.000 0.268 111 S C 0.550 175.157 174.600 0.012 0.000 1.159 111 S CA -0.840 57.365 58.200 0.007 0.000 0.815 111 S CB 0.286 63.492 63.200 0.011 0.000 1.130 111 S HN -0.012 nan 8.310 nan 0.000 0.471 112 L N 1.007 122.243 121.223 0.021 0.000 2.042 112 L HA -0.094 4.246 4.340 0.000 0.000 0.210 112 L C 2.886 179.776 176.870 0.033 0.000 1.076 112 L CA 2.111 56.968 54.840 0.028 0.000 0.749 112 L CB -0.484 41.595 42.059 0.033 0.000 0.893 112 L HN 0.934 nan 8.230 nan 0.000 0.432 113 E N 0.389 120.607 120.200 0.030 0.000 2.110 113 E HA -0.247 4.103 4.350 0.000 0.000 0.193 113 E C 2.182 178.808 176.600 0.042 0.000 0.988 113 E CA 1.148 57.568 56.400 0.033 0.000 0.804 113 E CB 0.059 29.775 29.700 0.025 0.000 0.745 113 E HN 0.483 nan 8.360 nan 0.000 0.458 114 A N 0.594 123.436 122.820 0.036 0.000 1.933 114 A HA -0.125 4.195 4.320 0.000 0.000 0.218 114 A C 2.399 180.031 177.584 0.080 0.000 1.175 114 A CA 1.333 53.396 52.037 0.045 0.000 0.628 114 A CB -0.609 18.402 19.000 0.017 0.000 0.814 114 A HN 0.211 nan 8.150 nan 0.000 0.444 115 V N 0.039 119.993 119.914 0.067 0.000 2.255 115 V HA -0.315 3.805 4.120 0.000 0.000 0.247 115 V C 2.501 178.703 176.094 0.181 0.000 1.051 115 V CA 2.381 64.751 62.300 0.115 0.000 1.018 115 V CB -0.812 31.046 31.823 0.059 0.000 0.641 115 V HN 0.756 nan 8.190 nan 0.000 0.445 116 E N 0.216 120.479 120.200 0.106 0.000 2.065 116 E HA -0.315 4.035 4.350 0.000 0.000 0.201 116 E C 1.934 178.583 176.600 0.081 0.000 1.016 116 E CA 1.998 58.447 56.400 0.080 0.000 0.818 116 E CB -0.169 29.561 29.700 0.050 0.000 0.749 116 E HN 0.680 nan 8.360 nan 0.000 0.453 117 D N 0.027 120.481 120.400 0.090 0.000 2.123 117 D HA -0.200 4.440 4.640 0.000 0.000 0.196 117 D C 1.830 178.208 176.300 0.130 0.000 0.992 117 D CA 1.055 55.108 54.000 0.089 0.000 0.833 117 D CB -0.662 40.187 40.800 0.081 0.000 0.954 117 D HN 0.283 nan 8.370 nan 0.000 0.455 118 F N 1.966 121.936 119.950 0.033 0.000 2.095 118 F HA -0.227 4.300 4.527 0.000 0.000 0.298 118 F C 2.031 177.877 175.800 0.077 0.000 1.104 118 F CA 1.186 59.219 58.000 0.056 0.000 1.232 118 F CB -0.081 38.934 39.000 0.025 0.000 0.987 118 F HN -0.200 nan 8.300 nan 0.000 0.475 119 I N 1.365 121.882 120.570 -0.088 0.000 2.179 119 I HA -0.307 3.863 4.170 0.000 0.000 0.242 119 I C 2.047 178.059 176.117 -0.174 0.000 1.088 119 I CA 1.255 62.432 61.300 -0.205 0.000 1.357 119 I CB -1.979 36.003 38.000 -0.030 0.000 1.051 119 I HN 0.242 nan 8.210 nan 0.000 0.409 120 N N 1.700 120.352 118.700 -0.080 0.000 2.069 120 N HA -0.200 4.540 4.740 0.000 0.000 0.191 120 N C 1.958 177.416 175.510 -0.085 0.000 1.031 120 N CA 2.376 55.385 53.050 -0.068 0.000 0.852 120 N CB -0.713 37.758 38.487 -0.028 0.000 1.018 120 N HN 0.513 nan 8.380 nan 0.000 0.423 121 K N 0.367 120.734 120.400 -0.055 0.000 2.288 121 K HA -0.020 4.300 4.320 0.000 0.000 0.201 121 K C 2.083 178.643 176.600 -0.066 0.000 1.048 121 K CA 1.642 57.932 56.287 0.005 0.000 0.956 121 K CB -1.248 31.331 32.500 0.132 0.000 0.746 121 K HN 0.445 nan 8.250 nan 0.000 0.461 122 T N -0.996 113.441 114.554 -0.194 0.000 3.067 122 T HA -0.014 4.336 4.350 0.000 0.000 0.257 122 T C 2.015 176.614 174.700 -0.167 0.000 1.105 122 T CA 1.368 63.323 62.100 -0.241 0.000 1.104 122 T CB -0.399 68.285 68.868 -0.307 0.000 0.925 122 T HN 0.375 nan 8.240 nan 0.000 0.498 123 S N 2.462 118.054 115.700 -0.180 0.000 2.383 123 S HA -0.015 4.455 4.470 0.000 0.000 0.229 123 S C -0.655 173.816 174.600 -0.216 0.000 1.030 123 S CA 1.366 59.471 58.200 -0.158 0.000 1.002 123 S CB -1.160 61.957 63.200 -0.138 0.000 0.829 123 S HN 0.546 nan 8.310 nan 0.000 0.467 124 P HA -0.034 nan 4.420 nan 0.000 0.222 124 P C 0.491 177.438 177.300 -0.587 0.000 1.147 124 P CA 1.019 63.797 63.100 -0.537 0.000 0.790 124 P CB -0.051 31.168 31.700 -0.802 0.000 0.780 125 Y N -1.246 118.919 120.300 -0.225 0.000 2.479 125 Y HA 0.434 4.984 4.550 0.000 0.000 0.283 125 Y C 1.138 177.031 175.900 -0.013 0.000 1.109 125 Y CA 0.047 58.072 58.100 -0.125 0.000 1.239 125 Y CB 0.239 38.565 38.460 -0.224 0.000 1.108 125 Y HN -0.188 nan 8.280 nan 0.000 0.548 126 A N -0.090 122.795 122.820 0.108 0.000 2.589 126 A HA 0.451 4.771 4.320 0.000 0.000 0.296 126 A C -1.204 176.376 177.584 -0.007 0.000 1.062 126 A CA -0.944 51.120 52.037 0.045 0.000 0.686 126 A CB 0.896 19.951 19.000 0.092 0.000 1.282 126 A HN 0.157 nan 8.150 nan 0.000 0.404 127 Q N 0.540 120.323 119.800 -0.029 0.000 2.421 127 Q HA 0.498 4.838 4.340 0.000 0.000 0.255 127 Q C 0.117 176.115 176.000 -0.004 0.000 1.013 127 Q CA 0.401 56.188 55.803 -0.026 0.000 0.895 127 Q CB 0.687 29.410 28.738 -0.025 0.000 1.271 127 Q HN 0.812 nan 8.270 nan 0.000 0.460 128 T N -2.550 112.000 114.554 -0.008 0.000 2.912 128 T HA 0.597 4.947 4.350 0.000 0.000 0.299 128 T C -0.735 173.953 174.700 -0.020 0.000 1.052 128 T CA -0.872 61.234 62.100 0.010 0.000 0.996 128 T CB 1.237 70.115 68.868 0.016 0.000 1.070 128 T HN 0.269 nan 8.240 nan 0.000 0.465 129 V N 2.686 122.572 119.914 -0.047 0.000 2.384 129 V HA 0.534 4.654 4.120 0.000 0.000 0.287 129 V C 0.212 176.133 176.094 -0.289 0.000 1.020 129 V CA -0.634 61.575 62.300 -0.153 0.000 0.850 129 V CB 1.525 33.264 31.823 -0.139 0.000 0.987 129 V HN 1.119 nan 8.190 nan 0.000 0.436 130 T N 4.932 119.334 114.554 -0.252 0.000 2.767 130 T HA 0.491 4.841 4.350 0.000 0.000 0.284 130 T C -0.535 173.989 174.700 -0.294 0.000 0.973 130 T CA -0.307 61.671 62.100 -0.203 0.000 0.996 130 T CB 0.172 69.020 68.868 -0.033 0.000 0.927 130 T HN 0.642 nan 8.240 nan 0.000 0.456 131 H N 2.008 121.077 119.070 -0.000 0.000 2.589 131 H HA 0.393 4.949 4.556 0.000 0.000 0.335 131 H C -0.503 174.761 175.328 -0.106 0.000 1.019 131 H CA -0.523 55.489 56.048 -0.060 0.000 1.213 131 H CB 1.189 30.918 29.762 -0.055 0.000 1.472 131 H HN 0.279 nan 8.280 nan 0.000 0.508 132 V N 5.074 124.951 119.914 -0.062 0.000 2.583 132 V HA 0.103 4.223 4.120 0.000 0.000 0.287 132 V C 0.950 176.885 176.094 -0.265 0.000 1.051 132 V CA -0.391 61.833 62.300 -0.126 0.000 1.010 132 V CB 0.919 32.679 31.823 -0.105 0.000 0.988 132 V HN 0.576 nan 8.190 nan 0.000 0.478 133 I N 5.194 125.671 120.570 -0.155 0.000 2.396 133 I HA 0.180 4.351 4.170 0.000 0.000 0.289 133 I C 0.693 176.765 176.117 -0.076 0.000 1.056 133 I CA 0.289 61.505 61.300 -0.141 0.000 1.365 133 I CB 0.713 38.693 38.000 -0.033 0.000 1.407 133 I HN 0.606 nan 8.210 nan 0.000 0.509 134 F N 3.369 123.340 119.950 0.035 0.000 2.187 134 F HA -0.057 4.470 4.527 0.000 0.000 0.295 134 F C 1.377 177.191 175.800 0.022 0.000 1.091 134 F CA 0.349 58.365 58.000 0.026 0.000 1.308 134 F CB 0.046 39.060 39.000 0.024 0.000 1.030 134 F HN 0.648 nan 8.300 nan 0.000 0.487 135 S N -1.420 114.404 115.700 0.207 0.000 2.656 135 S HA 0.360 4.830 4.470 0.000 0.000 0.265 135 S C -1.414 173.244 174.600 0.096 0.000 1.132 135 S CA -1.178 57.101 58.200 0.130 0.000 0.819 135 S CB 2.332 65.604 63.200 0.120 0.000 1.119 135 S HN 0.138 nan 8.310 nan 0.000 0.476 136 E N -0.067 120.176 120.200 0.073 0.000 2.292 136 E HA 0.604 4.954 4.350 0.000 0.000 0.272 136 E C -1.485 175.145 176.600 0.050 0.000 0.881 136 E CA -0.829 55.607 56.400 0.060 0.000 0.754 136 E CB 1.597 31.329 29.700 0.054 0.000 1.201 136 E HN 0.646 nan 8.360 nan 0.000 0.425 137 I N 2.952 123.548 120.570 0.044 0.000 2.365 137 I HA 0.129 4.299 4.170 0.000 0.000 0.291 137 I C -0.038 176.097 176.117 0.030 0.000 1.004 137 I CA -0.542 60.778 61.300 0.034 0.000 1.311 137 I CB 1.028 39.045 38.000 0.029 0.000 1.401 137 I HN 0.532 nan 8.210 nan 0.000 0.491 138 D N 5.421 125.836 120.400 0.025 0.000 2.343 138 D HA 0.131 4.771 4.640 0.000 0.000 0.255 138 D C -0.197 176.113 176.300 0.016 0.000 1.187 138 D CA 0.082 54.095 54.000 0.021 0.000 0.875 138 D CB 0.778 41.589 40.800 0.019 0.000 1.136 138 D HN 0.594 nan 8.370 nan 0.000 0.469 139 T N -0.050 114.513 114.554 0.014 0.000 2.912 139 T HA 0.743 5.094 4.350 0.000 0.000 0.288 139 T C 0.503 175.206 174.700 0.005 0.000 1.030 139 T CA -0.825 61.280 62.100 0.008 0.000 1.020 139 T CB 1.247 70.118 68.868 0.006 0.000 1.056 139 T HN 0.419 nan 8.240 nan 0.000 0.480 140 K N 0.000 120.401 120.400 0.001 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 140 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543