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 3e1d_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 1.536 121.333 119.800 -0.006 0.000 2.089 2 Q HA 0.242 4.582 4.340 -0.000 0.000 0.248 2 Q C 0.194 176.171 176.000 -0.038 0.000 0.828 2 Q CA -0.104 55.690 55.803 -0.015 0.000 1.102 2 Q CB 1.568 30.304 28.738 -0.004 0.000 1.221 2 Q HN 0.362 nan 8.270 nan 0.000 0.455 3 V N -0.171 119.723 119.914 -0.033 0.000 2.008 3 V HA 0.247 4.367 4.120 -0.000 0.000 0.262 3 V C 0.658 176.712 176.094 -0.066 0.000 1.580 3 V CA -0.709 61.564 62.300 -0.045 0.000 1.515 3 V CB -1.802 30.005 31.823 -0.026 0.000 1.474 3 V HN 0.291 nan 8.190 nan 0.000 0.504 4 I N 1.269 121.765 120.570 -0.124 0.000 3.045 4 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 4 I C 1.087 177.120 176.117 -0.141 0.000 1.238 4 I CA 0.060 61.257 61.300 -0.173 0.000 1.396 4 I CB 0.545 38.335 38.000 -0.351 0.000 1.355 4 I HN 0.405 nan 8.210 nan 0.000 0.601 5 L N 2.436 123.604 121.223 -0.091 0.000 3.617 5 L HA 0.361 4.701 4.340 -0.000 0.000 0.336 5 L C 0.831 177.703 176.870 0.003 0.000 1.141 5 L CA -0.031 54.786 54.840 -0.038 0.000 1.225 5 L CB -0.846 41.228 42.059 0.025 0.000 1.725 5 L HN 0.863 nan 8.230 nan 0.000 0.621 6 L N 0.120 121.348 121.223 0.008 0.000 5.121 6 L HA -0.290 4.050 4.340 -0.000 0.000 0.402 6 L C -0.051 176.855 176.870 0.060 0.000 0.826 6 L CA 1.980 56.849 54.840 0.050 0.000 2.021 6 L CB -1.688 40.429 42.059 0.096 0.000 1.272 6 L HN 0.376 nan 8.230 nan 0.000 0.617 7 D N 0.119 120.558 120.400 0.066 0.000 2.343 7 D HA 0.172 4.812 4.640 -0.000 0.000 0.255 7 D C 1.038 177.364 176.300 0.043 0.000 1.187 7 D CA -0.018 54.019 54.000 0.062 0.000 0.875 7 D CB 0.687 41.535 40.800 0.080 0.000 1.136 7 D HN 0.138 nan 8.370 nan 0.000 0.469 8 K N 0.868 121.281 120.400 0.022 0.000 2.642 8 K HA -0.036 4.284 4.320 -0.000 0.000 0.194 8 K C -0.140 176.448 176.600 -0.019 0.000 1.039 8 K CA 0.409 56.693 56.287 -0.004 0.000 0.947 8 K CB 0.070 32.568 32.500 -0.002 0.000 0.784 8 K HN 0.227 nan 8.250 nan 0.000 0.491 9 V N 1.082 120.995 119.914 -0.002 0.000 2.259 9 V HA 0.310 4.430 4.120 -0.000 0.000 0.267 9 V C 0.174 176.256 176.094 -0.021 0.000 1.051 9 V CA -0.311 61.982 62.300 -0.013 0.000 0.830 9 V CB 0.941 32.777 31.823 0.022 0.000 1.080 9 V HN 0.159 nan 8.190 nan 0.000 0.467 10 A N 3.309 126.024 122.820 -0.176 0.000 2.524 10 A HA 0.303 4.623 4.320 -0.000 0.000 0.267 10 A C 0.914 178.322 177.584 -0.293 0.000 0.881 10 A CA -0.211 51.715 52.037 -0.184 0.000 1.077 10 A CB 0.019 18.934 19.000 -0.141 0.000 1.220 10 A HN 0.599 nan 8.150 nan 0.000 0.488 11 N N -0.701 117.739 118.700 -0.433 0.000 2.518 11 N HA 0.204 4.944 4.740 -0.000 0.000 0.230 11 N C 0.673 176.054 175.510 -0.215 0.000 1.022 11 N CA 0.988 53.770 53.050 -0.446 0.000 1.172 11 N CB 0.363 38.254 38.487 -0.994 0.000 1.498 11 N HN 0.345 nan 8.380 nan 0.000 0.602 12 L N 0.266 121.407 121.223 -0.136 0.000 3.515 12 L HA 0.418 4.758 4.340 -0.000 0.000 0.322 12 L C 0.232 177.098 176.870 -0.007 0.000 1.225 12 L CA 0.043 54.855 54.840 -0.046 0.000 1.104 12 L CB 0.407 42.458 42.059 -0.014 0.000 1.506 12 L HN 0.055 nan 8.230 nan 0.000 0.624 13 G N -0.442 108.364 108.800 0.010 0.000 2.398 13 G HA2 0.331 4.291 3.960 -0.000 0.000 0.246 13 G HA3 0.331 4.291 3.960 -0.000 0.000 0.246 13 G C 0.226 175.138 174.900 0.019 0.000 1.289 13 G CA 0.625 45.743 45.100 0.029 0.000 0.869 13 G HN 0.137 nan 8.290 nan 0.000 0.543 14 S N 1.402 117.118 115.700 0.027 0.000 2.745 14 S HA 0.211 4.681 4.470 -0.000 0.000 0.232 14 S C 0.927 175.554 174.600 0.045 0.000 0.804 14 S CA -0.225 57.992 58.200 0.028 0.000 1.071 14 S CB -0.878 62.332 63.200 0.016 0.000 1.480 14 S HN 0.941 nan 8.310 nan 0.000 0.467 15 L N -0.259 121.002 121.223 0.063 0.000 5.051 15 L HA -0.200 4.140 4.340 -0.000 0.000 0.432 15 L C 0.569 177.518 176.870 0.131 0.000 1.055 15 L CA 0.803 55.700 54.840 0.095 0.000 1.095 15 L CB -1.665 40.439 42.059 0.075 0.000 1.957 15 L HN 0.628 nan 8.230 nan 0.000 0.727 16 G N -0.349 108.515 108.800 0.108 0.000 2.287 16 G HA2 0.421 4.381 3.960 -0.000 0.000 0.303 16 G HA3 0.421 4.381 3.960 -0.000 0.000 0.303 16 G C -0.205 174.742 174.900 0.078 0.000 2.212 16 G CA -0.115 45.070 45.100 0.142 0.000 0.928 16 G HN 0.076 nan 8.290 nan 0.000 0.440 17 D N 2.001 122.417 120.400 0.025 0.000 2.339 17 D HA -0.074 4.566 4.640 -0.000 0.000 0.217 17 D C 2.373 178.678 176.300 0.008 0.000 1.050 17 D CA 0.313 54.319 54.000 0.009 0.000 0.856 17 D CB 0.434 41.228 40.800 -0.010 0.000 0.922 17 D HN 0.777 nan 8.370 nan 0.000 0.518 18 Q N 0.574 120.383 119.800 0.016 0.000 2.207 18 Q HA -0.175 4.165 4.340 -0.000 0.000 0.215 18 Q C 0.730 176.740 176.000 0.017 0.000 1.006 18 Q CA 1.080 56.894 55.803 0.017 0.000 0.903 18 Q CB -0.537 28.227 28.738 0.043 0.000 0.947 18 Q HN 0.063 nan 8.270 nan 0.000 0.414 19 V N 2.858 122.784 119.914 0.020 0.000 2.389 19 V HA 0.055 4.175 4.120 -0.000 0.000 0.264 19 V C 0.583 176.684 176.094 0.013 0.000 1.049 19 V CA 0.264 62.574 62.300 0.017 0.000 0.932 19 V CB 0.481 32.315 31.823 0.018 0.000 1.011 19 V HN 0.696 nan 8.190 nan 0.000 0.475 20 N N 2.619 121.325 118.700 0.010 0.000 2.965 20 N HA -0.178 4.562 4.740 -0.000 0.000 0.232 20 N C 0.323 175.839 175.510 0.009 0.000 0.913 20 N CA 0.742 53.797 53.050 0.009 0.000 0.981 20 N CB -0.330 38.162 38.487 0.008 0.000 1.077 20 N HN 0.555 nan 8.380 nan 0.000 0.589 21 V N 2.852 122.771 119.914 0.009 0.000 2.536 21 V HA -0.085 4.035 4.120 -0.000 0.000 0.287 21 V C 0.310 176.414 176.094 0.017 0.000 0.979 21 V CA 0.730 63.037 62.300 0.011 0.000 1.161 21 V CB 0.089 31.914 31.823 0.004 0.000 0.915 21 V HN -0.006 nan 8.190 nan 0.000 0.467 22 K N 6.505 126.920 120.400 0.026 0.000 2.234 22 K HA 0.418 4.738 4.320 -0.000 0.000 0.282 22 K C 1.015 177.653 176.600 0.063 0.000 1.039 22 K CA 0.378 56.686 56.287 0.036 0.000 0.928 22 K CB 1.571 34.091 32.500 0.032 0.000 1.039 22 K HN 0.727 nan 8.250 nan 0.000 0.470 23 A N 3.552 126.410 122.820 0.063 0.000 1.858 23 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 23 A C 1.558 179.243 177.584 0.168 0.000 1.190 23 A CA 2.075 54.166 52.037 0.090 0.000 0.617 23 A CB -1.010 18.017 19.000 0.045 0.000 0.827 23 A HN 0.963 nan 8.150 nan 0.000 0.443 24 G N -0.415 108.465 108.800 0.133 0.000 2.692 24 G HA2 -0.531 3.429 3.960 -0.000 0.000 0.339 24 G HA3 -0.531 3.429 3.960 -0.000 0.000 0.339 24 G C 1.159 176.198 174.900 0.232 0.000 1.226 24 G CA 2.326 47.518 45.100 0.153 0.000 0.979 24 G HN 1.593 nan 8.290 nan 0.000 0.549 25 Y N 0.807 121.129 120.300 0.037 0.000 2.228 25 Y HA 0.063 4.613 4.550 -0.000 0.000 0.285 25 Y C 2.902 178.881 175.900 0.133 0.000 1.178 25 Y CA 1.809 59.958 58.100 0.081 0.000 1.202 25 Y CB -0.723 37.722 38.460 -0.025 0.000 0.974 25 Y HN 0.684 nan 8.280 nan 0.000 0.527 26 A N 2.311 125.040 122.820 -0.151 0.000 2.015 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 26 A C 2.271 179.784 177.584 -0.119 0.000 1.163 26 A CA 1.324 53.161 52.037 -0.332 0.000 0.646 26 A CB -0.779 18.114 19.000 -0.178 0.000 0.806 26 A HN 0.731 nan 8.150 nan 0.000 0.448 27 R N -1.159 119.327 120.500 -0.023 0.000 2.323 27 R HA 0.092 4.432 4.340 -0.000 0.000 0.198 27 R C 0.937 177.225 176.300 -0.020 0.000 0.988 27 R CA 1.454 57.543 56.100 -0.018 0.000 1.041 27 R CB -0.360 29.942 30.300 0.003 0.000 0.926 27 R HN 0.376 nan 8.270 nan 0.000 0.476 28 N N -1.225 117.478 118.700 0.005 0.000 2.168 28 N HA 0.162 4.902 4.740 -0.000 0.000 0.216 28 N C -0.253 175.171 175.510 -0.143 0.000 1.259 28 N CA 0.031 53.052 53.050 -0.048 0.000 0.902 28 N CB 0.537 39.026 38.487 0.004 0.000 1.079 28 N HN 0.151 nan 8.380 nan 0.000 0.507 29 F N -1.149 118.703 119.950 -0.163 0.000 2.817 29 F HA 0.443 4.970 4.527 -0.000 0.000 0.333 29 F C 0.714 176.364 175.800 -0.251 0.000 1.085 29 F CA -0.057 57.833 58.000 -0.183 0.000 1.170 29 F CB 0.990 39.906 39.000 -0.139 0.000 1.066 29 F HN -0.064 nan 8.300 nan 0.000 0.564 30 L N -1.977 119.164 121.223 -0.136 0.000 4.183 30 L HA 0.265 4.605 4.340 -0.000 0.000 0.406 30 L C 1.326 178.128 176.870 -0.115 0.000 1.119 30 L CA 0.406 55.158 54.840 -0.147 0.000 1.467 30 L CB 0.030 41.933 42.059 -0.261 0.000 1.684 30 L HN -0.136 nan 8.230 nan 0.000 0.633 31 V N 1.402 121.252 119.914 -0.107 0.000 2.407 31 V HA -0.001 4.119 4.120 -0.000 0.000 0.248 31 V C -1.187 174.868 176.094 -0.064 0.000 1.055 31 V CA 1.229 63.484 62.300 -0.075 0.000 1.049 31 V CB -0.732 31.054 31.823 -0.062 0.000 0.662 31 V HN 0.325 nan 8.190 nan 0.000 0.455 32 P HA 0.202 nan 4.420 nan 0.000 0.279 32 P C 0.218 177.484 177.300 -0.056 0.000 1.252 32 P CA -0.099 62.964 63.100 -0.062 0.000 0.811 32 P CB 1.450 33.108 31.700 -0.070 0.000 1.035 33 Q N -0.387 119.385 119.800 -0.048 0.000 2.454 33 Q HA -0.202 4.138 4.340 -0.000 0.000 0.167 33 Q C 0.778 176.758 176.000 -0.032 0.000 2.377 33 Q CA 1.774 57.554 55.803 -0.039 0.000 0.877 33 Q CB -1.912 26.808 28.738 -0.031 0.000 0.837 33 Q HN 0.808 nan 8.270 nan 0.000 0.783 34 G N 1.042 109.820 108.800 -0.036 0.000 2.491 34 G HA2 0.178 4.138 3.960 -0.000 0.000 0.242 34 G HA3 0.178 4.138 3.960 -0.000 0.000 0.242 34 G C 0.608 175.493 174.900 -0.025 0.000 1.266 34 G CA 0.282 45.365 45.100 -0.029 0.000 0.844 34 G HN 0.531 nan 8.290 nan 0.000 0.571 35 K N 1.505 121.901 120.400 -0.007 0.000 1.977 35 K HA -0.166 4.154 4.320 -0.000 0.000 0.231 35 K C 1.598 178.195 176.600 -0.005 0.000 1.040 35 K CA 1.887 58.180 56.287 0.010 0.000 1.029 35 K CB -0.251 32.275 32.500 0.043 0.000 0.737 35 K HN 0.511 nan 8.250 nan 0.000 0.446 36 A N 0.250 123.049 122.820 -0.035 0.000 2.609 36 A HA 0.319 4.639 4.320 -0.000 0.000 0.286 36 A C 1.611 179.141 177.584 -0.090 0.000 1.138 36 A CA -0.450 51.547 52.037 -0.067 0.000 0.960 36 A CB 0.448 19.353 19.000 -0.158 0.000 1.208 36 A HN 0.169 nan 8.150 nan 0.000 0.541 37 V N 0.080 119.952 119.914 -0.070 0.000 2.594 37 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 37 V C -1.556 174.509 176.094 -0.048 0.000 1.069 37 V CA 0.793 63.055 62.300 -0.064 0.000 1.082 37 V CB -1.584 30.197 31.823 -0.071 0.000 0.680 37 V HN 0.333 nan 8.190 nan 0.000 0.469 38 P HA 0.035 nan 4.420 nan 0.000 0.262 38 P C 0.780 178.071 177.300 -0.015 0.000 1.182 38 P CA 1.031 64.116 63.100 -0.025 0.000 0.761 38 P CB 0.680 32.370 31.700 -0.017 0.000 0.795 39 A N 2.906 125.718 122.820 -0.014 0.000 2.076 39 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 39 A C 1.310 178.895 177.584 0.002 0.000 1.160 39 A CA 1.417 53.449 52.037 -0.007 0.000 0.653 39 A CB -0.836 18.159 19.000 -0.008 0.000 0.801 39 A HN 0.532 nan 8.150 nan 0.000 0.455 40 T N -0.755 113.804 114.554 0.009 0.000 2.909 40 T HA 0.276 4.626 4.350 -0.000 0.000 0.289 40 T C 0.838 175.558 174.700 0.032 0.000 1.005 40 T CA -0.456 61.656 62.100 0.019 0.000 1.084 40 T CB 0.634 69.514 68.868 0.020 0.000 0.975 40 T HN 0.367 nan 8.240 nan 0.000 0.509 41 K N 2.577 122.997 120.400 0.034 0.000 2.555 41 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 41 K C 1.510 178.148 176.600 0.064 0.000 1.032 41 K CA 0.333 56.645 56.287 0.041 0.000 1.004 41 K CB 0.202 32.718 32.500 0.027 0.000 0.804 41 K HN 0.296 nan 8.250 nan 0.000 0.496 42 K N 0.734 121.187 120.400 0.088 0.000 2.361 42 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 42 K C 1.364 178.110 176.600 0.244 0.000 1.032 42 K CA 0.281 56.663 56.287 0.159 0.000 1.048 42 K CB 0.142 32.727 32.500 0.141 0.000 0.842 42 K HN 0.110 nan 8.250 nan 0.000 0.526 43 N N 2.629 121.423 118.700 0.156 0.000 2.004 43 N HA -0.180 4.560 4.740 -0.000 0.000 0.196 43 N C 1.786 177.424 175.510 0.214 0.000 1.064 43 N CA 2.197 55.332 53.050 0.143 0.000 0.855 43 N CB -0.374 38.150 38.487 0.061 0.000 1.056 43 N HN 0.085 nan 8.380 nan 0.000 0.423 44 I N 0.316 120.973 120.570 0.145 0.000 2.335 44 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 44 I C 1.555 177.804 176.117 0.221 0.000 1.129 44 I CA 1.702 63.091 61.300 0.147 0.000 1.402 44 I CB -1.909 36.132 38.000 0.069 0.000 1.069 44 I HN 0.571 nan 8.210 nan 0.000 0.424 45 E N 0.638 120.930 120.200 0.154 0.000 2.401 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 45 E C 1.601 178.189 176.600 -0.021 0.000 1.023 45 E CA 1.196 57.610 56.400 0.023 0.000 0.859 45 E CB -0.639 28.983 29.700 -0.130 0.000 0.780 45 E HN 0.537 nan 8.360 nan 0.000 0.523 46 F N -0.597 119.416 119.950 0.106 0.000 2.656 46 F HA 0.169 4.696 4.527 -0.000 0.000 0.291 46 F C 1.681 177.555 175.800 0.125 0.000 1.122 46 F CA -0.174 57.878 58.000 0.087 0.000 1.427 46 F CB 0.009 39.053 39.000 0.074 0.000 1.125 46 F HN -0.012 nan 8.300 nan 0.000 0.583 47 F N 1.470 121.535 119.950 0.191 0.000 2.134 47 F HA -0.145 4.382 4.527 0.000 0.000 0.299 47 F C 2.311 178.155 175.800 0.073 0.000 1.097 47 F CA 1.628 59.694 58.000 0.110 0.000 1.264 47 F CB -0.155 38.897 39.000 0.087 0.000 1.001 47 F HN -0.181 nan 8.300 nan 0.000 0.479 48 E N 0.477 120.743 120.200 0.110 0.000 2.072 48 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 48 E C 2.383 178.933 176.600 -0.084 0.000 0.985 48 E CA 1.104 57.487 56.400 -0.028 0.000 0.801 48 E CB -0.763 28.982 29.700 0.075 0.000 0.750 48 E HN 0.451 nan 8.360 nan 0.000 0.452 49 A N 0.952 123.745 122.820 -0.046 0.000 2.070 49 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 49 A C 2.146 179.704 177.584 -0.044 0.000 1.159 49 A CA 1.403 53.413 52.037 -0.045 0.000 0.656 49 A CB -0.339 18.636 19.000 -0.042 0.000 0.800 49 A HN 0.067 nan 8.150 nan 0.000 0.453 50 R N -0.806 119.656 120.500 -0.064 0.000 2.080 50 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 50 R C 2.371 178.555 176.300 -0.194 0.000 1.107 50 R CA 1.094 57.135 56.100 -0.097 0.000 0.980 50 R CB -0.222 30.032 30.300 -0.076 0.000 0.879 50 R HN 0.476 nan 8.270 nan 0.000 0.439 51 R N 0.194 120.484 120.500 -0.351 0.000 2.193 51 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 51 R C 1.886 178.087 176.300 -0.166 0.000 1.110 51 R CA 1.100 57.000 56.100 -0.332 0.000 0.988 51 R CB -0.182 29.801 30.300 -0.529 0.000 0.871 51 R HN 0.278 nan 8.270 nan 0.000 0.458 52 A N 0.704 123.448 122.820 -0.127 0.000 1.869 52 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 52 A C 1.938 179.487 177.584 -0.058 0.000 1.203 52 A CA 2.093 54.085 52.037 -0.075 0.000 0.638 52 A CB -0.416 18.548 19.000 -0.060 0.000 0.831 52 A HN 0.570 nan 8.150 nan 0.000 0.450 53 E N -2.026 118.141 120.200 -0.055 0.000 2.391 53 E HA 0.168 4.518 4.350 -0.000 0.000 0.206 53 E C 1.505 178.082 176.600 -0.039 0.000 0.851 53 E CA -0.121 56.255 56.400 -0.039 0.000 1.059 53 E CB 0.141 29.824 29.700 -0.028 0.000 1.065 53 E HN 0.346 nan 8.360 nan 0.000 0.512 54 L N 1.832 123.026 121.223 -0.048 0.000 2.447 54 L HA -0.145 4.195 4.340 -0.000 0.000 0.225 54 L C 2.160 179.008 176.870 -0.037 0.000 1.148 54 L CA 1.464 56.281 54.840 -0.039 0.000 0.808 54 L CB -0.219 41.818 42.059 -0.037 0.000 0.928 54 L HN 0.230 nan 8.230 nan 0.000 0.448 55 E N -0.416 119.754 120.200 -0.050 0.000 2.102 55 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 55 E C 2.280 178.868 176.600 -0.019 0.000 0.971 55 E CA 0.746 57.124 56.400 -0.036 0.000 0.821 55 E CB 0.051 29.718 29.700 -0.055 0.000 0.777 55 E HN 0.404 nan 8.360 nan 0.000 0.460 56 A N 1.591 124.398 122.820 -0.022 0.000 1.930 56 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 56 A C 1.964 179.542 177.584 -0.009 0.000 1.175 56 A CA 1.028 53.057 52.037 -0.013 0.000 0.627 56 A CB -0.274 18.717 19.000 -0.014 0.000 0.815 56 A HN 0.033 nan 8.150 nan 0.000 0.443 57 K N -0.409 119.985 120.400 -0.011 0.000 2.442 57 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 57 K C 1.357 177.956 176.600 -0.002 0.000 1.044 57 K CA 0.478 56.762 56.287 -0.006 0.000 0.948 57 K CB -0.546 31.951 32.500 -0.006 0.000 0.762 57 K HN 0.434 nan 8.250 nan 0.000 0.472 58 L N 0.627 121.849 121.223 -0.002 0.000 2.478 58 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 58 L C 1.885 178.756 176.870 0.002 0.000 1.140 58 L CA 0.759 55.600 54.840 0.002 0.000 0.842 58 L CB -0.596 41.466 42.059 0.004 0.000 0.953 58 L HN 0.094 nan 8.230 nan 0.000 0.452 59 A N 0.147 122.967 122.820 0.000 0.000 1.841 59 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 59 A C 2.132 179.716 177.584 -0.001 0.000 1.199 59 A CA 2.235 54.272 52.037 -0.000 0.000 0.621 59 A CB -0.280 18.720 19.000 -0.001 0.000 0.835 59 A HN 0.579 nan 8.150 nan 0.000 0.445 60 E N -2.296 117.904 120.200 -0.000 0.000 2.684 60 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 60 E C 1.715 178.317 176.600 0.003 0.000 0.900 60 E CA 0.957 57.357 56.400 -0.000 0.000 1.481 60 E CB -0.824 28.876 29.700 -0.001 0.000 1.468 60 E HN 0.217 nan 8.360 nan 0.000 0.778 61 V N 1.653 121.569 119.914 0.005 0.000 2.295 61 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 61 V C 2.452 178.556 176.094 0.018 0.000 1.049 61 V CA 1.951 64.257 62.300 0.010 0.000 1.024 61 V CB -0.466 31.361 31.823 0.007 0.000 0.648 61 V HN 0.171 nan 8.190 nan 0.000 0.447 62 L N -0.169 121.062 121.223 0.015 0.000 2.592 62 L HA 0.369 4.709 4.340 -0.000 0.000 0.227 62 L C 2.133 179.010 176.870 0.011 0.000 1.127 62 L CA 1.189 56.041 54.840 0.020 0.000 0.884 62 L CB -0.527 41.541 42.059 0.015 0.000 1.065 62 L HN 0.177 nan 8.230 nan 0.000 0.457 63 A N -0.068 122.755 122.820 0.004 0.000 1.845 63 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 63 A C 2.425 180.003 177.584 -0.010 0.000 1.195 63 A CA 1.724 53.760 52.037 -0.002 0.000 0.616 63 A CB -1.038 17.960 19.000 -0.003 0.000 0.832 63 A HN 0.455 nan 8.150 nan 0.000 0.443 64 A N -0.379 122.431 122.820 -0.017 0.000 1.930 64 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 64 A C 2.485 180.042 177.584 -0.045 0.000 1.175 64 A CA 2.002 54.019 52.037 -0.034 0.000 0.627 64 A CB -1.023 17.954 19.000 -0.039 0.000 0.815 64 A HN 1.078 nan 8.150 nan 0.000 0.443 65 A N 0.468 123.267 122.820 -0.034 0.000 1.859 65 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 65 A C 2.133 179.699 177.584 -0.029 0.000 1.198 65 A CA 1.958 53.971 52.037 -0.039 0.000 0.629 65 A CB -0.776 18.234 19.000 0.015 0.000 0.830 65 A HN 0.590 nan 8.150 nan 0.000 0.446 66 N N 0.191 118.886 118.700 -0.008 0.000 2.084 66 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 66 N C 1.912 177.418 175.510 -0.006 0.000 1.030 66 N CA 1.584 54.636 53.050 0.004 0.000 0.849 66 N CB -0.324 38.171 38.487 0.015 0.000 1.012 66 N HN 0.387 nan 8.380 nan 0.000 0.423 67 A N 1.432 124.241 122.820 -0.020 0.000 2.024 67 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 67 A C 2.135 179.687 177.584 -0.054 0.000 1.164 67 A CA 0.975 52.994 52.037 -0.031 0.000 0.643 67 A CB -0.211 18.767 19.000 -0.036 0.000 0.806 67 A HN 0.257 nan 8.150 nan 0.000 0.451 68 R N -0.919 119.542 120.500 -0.065 0.000 2.210 68 R HA 0.183 4.523 4.340 -0.000 0.000 0.203 68 R C 2.163 178.436 176.300 -0.046 0.000 1.010 68 R CA 1.061 57.101 56.100 -0.099 0.000 1.008 68 R CB -0.536 29.699 30.300 -0.108 0.000 0.923 68 R HN 0.526 nan 8.270 nan 0.000 0.469 69 A N 1.185 124.004 122.820 -0.003 0.000 1.862 69 A HA -0.006 4.314 4.320 -0.000 0.000 0.211 69 A C 1.452 179.070 177.584 0.056 0.000 1.220 69 A CA 0.681 52.750 52.037 0.054 0.000 0.616 69 A CB 0.163 19.196 19.000 0.056 0.000 0.878 69 A HN 0.066 nan 8.150 nan 0.000 0.453 70 E N -1.089 119.134 120.200 0.037 0.000 2.538 70 E HA 0.115 4.465 4.350 -0.000 0.000 0.207 70 E C 0.920 177.532 176.600 0.021 0.000 1.002 70 E CA 0.090 56.514 56.400 0.041 0.000 0.952 70 E CB 0.736 30.468 29.700 0.052 0.000 1.031 70 E HN 0.645 nan 8.360 nan 0.000 0.476 71 K N 0.558 120.957 120.400 -0.001 0.000 2.399 71 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 71 K C 1.897 178.478 176.600 -0.032 0.000 1.117 71 K CA -0.061 56.217 56.287 -0.014 0.000 0.965 71 K CB 0.528 33.016 32.500 -0.020 0.000 0.983 71 K HN -0.051 nan 8.250 nan 0.000 0.531 72 I N 3.263 123.799 120.570 -0.056 0.000 2.381 72 I HA -0.337 3.833 4.170 -0.000 0.000 0.255 72 I C 1.053 177.142 176.117 -0.046 0.000 1.140 72 I CA 1.560 62.800 61.300 -0.099 0.000 1.404 72 I CB -0.088 37.801 38.000 -0.186 0.000 1.075 72 I HN 0.339 nan 8.210 nan 0.000 0.433 73 N N 1.515 120.213 118.700 -0.004 0.000 2.550 73 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 73 N C 1.599 177.117 175.510 0.013 0.000 1.110 73 N CA 1.042 54.105 53.050 0.021 0.000 0.912 73 N CB -0.737 37.772 38.487 0.037 0.000 0.968 73 N HN 0.324 nan 8.380 nan 0.000 0.448 74 A N 0.786 123.605 122.820 -0.000 0.000 2.084 74 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 74 A C 1.054 178.639 177.584 0.001 0.000 1.161 74 A CA 0.525 52.561 52.037 -0.002 0.000 0.653 74 A CB -0.721 18.272 19.000 -0.011 0.000 0.802 74 A HN 0.376 nan 8.150 nan 0.000 0.457 75 L N 0.372 121.597 121.223 0.003 0.000 2.426 75 L HA 0.114 4.454 4.340 -0.000 0.000 0.271 75 L C -0.033 176.848 176.870 0.017 0.000 1.169 75 L CA -0.340 54.505 54.840 0.009 0.000 0.836 75 L CB 0.394 42.460 42.059 0.013 0.000 1.112 75 L HN 0.294 nan 8.230 nan 0.000 0.465 76 E N 2.005 122.215 120.200 0.016 0.000 1.858 76 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 76 E C -0.411 176.204 176.600 0.024 0.000 1.215 76 E CA -0.196 56.215 56.400 0.018 0.000 0.952 76 E CB -0.022 29.686 29.700 0.014 0.000 1.058 76 E HN 0.517 nan 8.360 nan 0.000 0.407 77 T N 0.796 115.368 114.554 0.030 0.000 2.229 77 T HA -0.195 4.155 4.350 -0.000 0.000 0.536 77 T C 0.453 175.178 174.700 0.041 0.000 0.847 77 T CA -0.166 61.956 62.100 0.036 0.000 2.843 77 T CB -0.985 67.903 68.868 0.032 0.000 1.698 77 T HN 0.298 nan 8.240 nan 0.000 0.408 78 V N 4.028 123.974 119.914 0.053 0.000 2.814 78 V HA -0.004 4.116 4.120 -0.000 0.000 0.298 78 V C 1.225 177.354 176.094 0.059 0.000 1.195 78 V CA 0.965 63.303 62.300 0.064 0.000 1.323 78 V CB 0.106 31.988 31.823 0.098 0.000 0.842 78 V HN 0.952 nan 8.190 nan 0.000 0.494 79 T N 6.425 121.011 114.554 0.052 0.000 2.887 79 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 79 T C -0.688 174.040 174.700 0.047 0.000 1.021 79 T CA -0.414 61.713 62.100 0.046 0.000 1.000 79 T CB 1.885 70.775 68.868 0.036 0.000 1.034 79 T HN 0.433 nan 8.240 nan 0.000 0.467 80 I N 2.418 123.015 120.570 0.045 0.000 2.534 80 I HA 0.659 4.829 4.170 -0.000 0.000 0.288 80 I C -0.181 175.956 176.117 0.034 0.000 1.077 80 I CA -0.720 60.604 61.300 0.040 0.000 1.051 80 I CB 1.270 39.296 38.000 0.043 0.000 1.234 80 I HN 0.805 nan 8.210 nan 0.000 0.425 81 A N 5.169 128.007 122.820 0.030 0.000 2.445 81 A HA 0.708 5.028 4.320 -0.000 0.000 0.242 81 A C 0.030 177.632 177.584 0.029 0.000 1.075 81 A CA 0.466 52.520 52.037 0.028 0.000 0.777 81 A CB -0.022 18.993 19.000 0.025 0.000 1.013 81 A HN 0.937 nan 8.150 nan 0.000 0.493 82 S N 1.155 116.875 115.700 0.034 0.000 2.685 82 S HA 0.706 5.176 4.470 -0.000 0.000 0.282 82 S C -0.997 173.636 174.600 0.056 0.000 1.159 82 S CA -1.018 57.206 58.200 0.042 0.000 0.833 82 S CB 1.295 64.520 63.200 0.043 0.000 1.151 82 S HN 0.630 nan 8.310 nan 0.000 0.485 83 K N 0.555 121.004 120.400 0.083 0.000 2.206 83 K HA 0.730 5.050 4.320 -0.000 0.000 0.264 83 K C -0.266 176.423 176.600 0.148 0.000 0.967 83 K CA -0.584 55.779 56.287 0.127 0.000 0.844 83 K CB 1.869 34.470 32.500 0.169 0.000 1.099 83 K HN 0.807 nan 8.250 nan 0.000 0.441 84 A N 1.871 124.746 122.820 0.091 0.000 2.304 84 A HA 0.779 5.099 4.320 -0.000 0.000 0.271 84 A C 0.158 177.714 177.584 -0.047 0.000 1.091 84 A CA 0.007 52.062 52.037 0.030 0.000 0.812 84 A CB 0.813 19.816 19.000 0.004 0.000 1.056 84 A HN 0.801 nan 8.150 nan 0.000 0.489 85 G N -0.735 108.008 108.800 -0.095 0.000 2.600 85 G HA2 0.493 4.453 3.960 -0.000 0.000 0.293 85 G HA3 0.493 4.453 3.960 -0.000 0.000 0.293 85 G C -1.397 173.418 174.900 -0.141 0.000 1.408 85 G CA -0.358 44.604 45.100 -0.231 0.000 0.782 85 G HN 0.726 nan 8.290 nan 0.000 0.482 86 D N 1.105 121.409 120.400 -0.160 0.000 2.956 86 D HA -0.196 4.444 4.640 -0.000 0.000 0.206 86 D C 1.330 177.592 176.300 -0.063 0.000 1.269 86 D CA 1.585 55.528 54.000 -0.095 0.000 0.694 86 D CB -0.671 40.093 40.800 -0.060 0.000 0.910 86 D HN 1.040 nan 8.370 nan 0.000 0.389 87 E N -2.000 118.161 120.200 -0.066 0.000 2.808 87 E HA -0.339 4.011 4.350 -0.000 0.000 0.263 87 E C 1.014 177.593 176.600 -0.036 0.000 1.151 87 E CA 1.462 57.834 56.400 -0.048 0.000 0.750 87 E CB -1.574 28.103 29.700 -0.038 0.000 1.357 87 E HN 0.745 nan 8.360 nan 0.000 0.439 88 G N -0.066 108.712 108.800 -0.036 0.000 3.942 88 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 88 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 88 G C 0.286 175.177 174.900 -0.016 0.000 0.869 88 G CA -0.059 45.028 45.100 -0.022 0.000 0.851 88 G HN 0.261 nan 8.290 nan 0.000 0.560 89 K N 0.072 120.461 120.400 -0.019 0.000 2.400 89 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 89 K C -0.075 176.529 176.600 0.007 0.000 1.076 89 K CA -0.062 56.221 56.287 -0.006 0.000 0.887 89 K CB 0.116 32.612 32.500 -0.006 0.000 1.168 89 K HN 0.116 nan 8.250 nan 0.000 0.505 90 L N 0.769 122.011 121.223 0.031 0.000 2.323 90 L HA 0.286 4.626 4.340 -0.000 0.000 0.265 90 L C 0.889 177.849 176.870 0.150 0.000 1.012 90 L CA -0.797 54.087 54.840 0.073 0.000 0.820 90 L CB 1.298 43.395 42.059 0.062 0.000 1.334 90 L HN 0.708 nan 8.230 nan 0.000 0.427 91 F N 0.439 120.387 119.950 -0.004 0.000 2.074 91 F HA 0.026 4.553 4.527 0.000 0.000 0.293 91 F C 1.598 177.395 175.800 -0.004 0.000 1.116 91 F CA 0.571 58.569 58.000 -0.004 0.000 1.212 91 F CB 0.305 39.303 39.000 -0.002 0.000 0.998 91 F HN 0.616 nan 8.300 nan 0.000 0.471 92 G N -0.331 108.553 108.800 0.139 0.000 2.653 92 G HA2 0.080 4.040 3.960 -0.000 0.000 0.265 92 G HA3 0.080 4.040 3.960 -0.000 0.000 0.265 92 G C -0.419 174.502 174.900 0.036 0.000 1.237 92 G CA -0.479 44.630 45.100 0.013 0.000 0.946 92 G HN 0.197 nan 8.290 nan 0.000 0.522 93 S N 0.216 115.920 115.700 0.005 0.000 4.120 93 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 93 S C 0.046 174.647 174.600 0.001 0.000 1.347 93 S CA -0.252 57.950 58.200 0.003 0.000 0.889 93 S CB -0.482 62.714 63.200 -0.006 0.000 1.585 93 S HN 0.333 nan 8.310 nan 0.000 0.447 94 I N 2.824 123.398 120.570 0.006 0.000 2.389 94 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 94 I C 1.320 177.431 176.117 -0.011 0.000 1.117 94 I CA 0.424 61.725 61.300 0.002 0.000 1.317 94 I CB 0.038 38.043 38.000 0.008 0.000 1.431 94 I HN 0.657 nan 8.210 nan 0.000 0.521 95 G N 3.196 111.990 108.800 -0.010 0.000 3.468 95 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 95 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 95 G C 1.028 175.922 174.900 -0.009 0.000 0.968 95 G CA 0.128 45.219 45.100 -0.015 0.000 0.851 95 G HN 0.500 nan 8.290 nan 0.000 0.524 96 T N -1.606 112.945 114.554 -0.006 0.000 2.946 96 T HA 0.119 4.469 4.350 -0.000 0.000 0.271 96 T C 1.828 176.529 174.700 0.002 0.000 1.104 96 T CA 1.785 63.883 62.100 -0.003 0.000 1.114 96 T CB 0.303 69.168 68.868 -0.005 0.000 0.867 96 T HN 0.403 nan 8.240 nan 0.000 0.513 97 R N -0.714 119.789 120.500 0.005 0.000 2.769 97 R HA 0.120 4.460 4.340 -0.000 0.000 0.191 97 R C 1.517 177.830 176.300 0.021 0.000 0.881 97 R CA 0.304 56.413 56.100 0.014 0.000 1.133 97 R CB 0.358 30.667 30.300 0.015 0.000 1.607 97 R HN 0.213 nan 8.270 nan 0.000 0.613 98 D N 1.849 122.259 120.400 0.018 0.000 2.191 98 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 98 D C 1.706 178.026 176.300 0.034 0.000 1.007 98 D CA 1.647 55.662 54.000 0.025 0.000 0.865 98 D CB -0.005 40.804 40.800 0.016 0.000 0.929 98 D HN 0.215 nan 8.370 nan 0.000 0.447 99 I N 0.671 121.252 120.570 0.019 0.000 2.300 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.252 99 I C 2.113 178.238 176.117 0.013 0.000 1.119 99 I CA 1.186 62.489 61.300 0.004 0.000 1.384 99 I CB -0.892 37.092 38.000 -0.027 0.000 1.062 99 I HN -0.046 nan 8.210 nan 0.000 0.426 100 A N -1.019 121.838 122.820 0.063 0.000 2.600 100 A HA 0.087 4.407 4.320 -0.000 0.000 0.252 100 A C 1.596 179.263 177.584 0.138 0.000 1.200 100 A CA 0.112 52.250 52.037 0.168 0.000 0.981 100 A CB -0.147 18.970 19.000 0.194 0.000 1.207 100 A HN 0.267 nan 8.150 nan 0.000 0.577 101 D N 0.502 120.953 120.400 0.086 0.000 2.269 101 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 101 D C 1.789 178.129 176.300 0.067 0.000 0.963 101 D CA 1.194 55.232 54.000 0.064 0.000 0.864 101 D CB 0.072 40.897 40.800 0.041 0.000 0.936 101 D HN 0.375 nan 8.370 nan 0.000 0.505 102 A N -0.233 122.638 122.820 0.085 0.000 2.216 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 102 A C 1.827 179.463 177.584 0.087 0.000 1.160 102 A CA 1.430 53.517 52.037 0.083 0.000 0.725 102 A CB -0.292 18.764 19.000 0.094 0.000 0.784 102 A HN 0.332 nan 8.150 nan 0.000 0.472 103 V N -5.894 114.077 119.914 0.095 0.000 3.497 103 V HA 0.073 4.193 4.120 -0.000 0.000 0.272 103 V C 1.653 177.761 176.094 0.024 0.000 1.474 103 V CA 1.020 63.360 62.300 0.065 0.000 1.025 103 V CB -0.728 31.147 31.823 0.088 0.000 0.820 103 V HN 0.176 nan 8.190 nan 0.000 0.437 104 T N 1.981 116.555 114.554 0.034 0.000 2.822 104 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 104 T C 2.041 176.744 174.700 0.005 0.000 1.064 104 T CA 2.176 64.286 62.100 0.017 0.000 1.131 104 T CB -0.327 68.555 68.868 0.024 0.000 0.858 104 T HN 0.783 nan 8.240 nan 0.000 0.483 105 A N 1.350 124.175 122.820 0.008 0.000 1.930 105 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 105 A C 2.489 180.071 177.584 -0.005 0.000 1.175 105 A CA 1.310 53.349 52.037 0.004 0.000 0.627 105 A CB -0.820 18.185 19.000 0.009 0.000 0.815 105 A HN 0.502 nan 8.150 nan 0.000 0.443 106 A N -1.546 121.268 122.820 -0.010 0.000 2.248 106 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 106 A C 1.904 179.468 177.584 -0.033 0.000 1.174 106 A CA 1.333 53.356 52.037 -0.022 0.000 0.750 106 A CB -1.181 17.801 19.000 -0.029 0.000 0.780 106 A HN 1.867 nan 8.150 nan 0.000 0.478 107 G N -1.412 107.370 108.800 -0.029 0.000 2.205 107 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 107 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 107 G C 0.469 175.343 174.900 -0.044 0.000 0.980 107 G CA 0.475 45.556 45.100 -0.031 0.000 0.632 107 G HN 1.686 nan 8.290 nan 0.000 0.533 108 V N -1.015 118.858 119.914 -0.068 0.000 2.529 108 V HA 0.440 4.560 4.120 -0.000 0.000 0.292 108 V C 0.883 176.935 176.094 -0.071 0.000 1.028 108 V CA 0.105 62.349 62.300 -0.092 0.000 1.074 108 V CB 1.008 32.731 31.823 -0.167 0.000 0.958 108 V HN 0.353 nan 8.190 nan 0.000 0.481 109 E N 3.275 123.439 120.200 -0.059 0.000 2.975 109 E HA 0.134 4.484 4.350 -0.000 0.000 0.301 109 E C 0.553 177.133 176.600 -0.033 0.000 1.554 109 E CA -0.214 56.163 56.400 -0.038 0.000 1.716 109 E CB 0.084 29.764 29.700 -0.033 0.000 1.365 109 E HN 0.871 nan 8.360 nan 0.000 0.469 110 V N -1.826 118.072 119.914 -0.026 0.000 3.441 110 V HA 0.619 4.739 4.120 -0.000 0.000 0.300 110 V C 0.309 176.437 176.094 0.058 0.000 1.091 110 V CA -0.719 61.596 62.300 0.026 0.000 1.099 110 V CB 1.275 33.156 31.823 0.096 0.000 1.138 110 V HN 0.192 nan 8.190 nan 0.000 0.471 111 A N 0.348 123.221 122.820 0.088 0.000 2.479 111 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 111 A C 0.740 178.365 177.584 0.068 0.000 1.121 111 A CA -0.387 51.686 52.037 0.061 0.000 0.743 111 A CB 1.541 20.562 19.000 0.035 0.000 1.323 111 A HN 0.940 nan 8.150 nan 0.000 0.415 112 K N 0.135 120.561 120.400 0.043 0.000 2.152 112 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 112 K C 1.158 177.770 176.600 0.021 0.000 1.048 112 K CA 1.938 58.243 56.287 0.030 0.000 0.933 112 K CB -0.036 32.477 32.500 0.021 0.000 0.721 112 K HN 0.574 nan 8.250 nan 0.000 0.447 113 S N 0.120 115.834 115.700 0.023 0.000 2.548 113 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 113 S C 1.274 175.887 174.600 0.022 0.000 0.976 113 S CA 0.075 58.287 58.200 0.019 0.000 0.908 113 S CB 0.253 63.466 63.200 0.021 0.000 0.781 113 S HN 0.368 nan 8.310 nan 0.000 0.519 114 E N 1.764 121.988 120.200 0.040 0.000 2.072 114 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 114 E C 0.527 177.146 176.600 0.033 0.000 0.985 114 E CA 0.805 57.244 56.400 0.066 0.000 0.801 114 E CB 0.033 29.823 29.700 0.152 0.000 0.750 114 E HN 0.387 nan 8.360 nan 0.000 0.452 115 V N 1.295 121.175 119.914 -0.058 0.000 2.409 115 V HA 0.116 4.236 4.120 -0.000 0.000 0.270 115 V C 0.657 176.694 176.094 -0.095 0.000 1.019 115 V CA 0.012 62.178 62.300 -0.223 0.000 1.066 115 V CB 0.871 32.501 31.823 -0.322 0.000 1.021 115 V HN 0.140 nan 8.190 nan 0.000 0.476 116 R N 3.415 123.888 120.500 -0.044 0.000 4.160 116 R HA 0.160 4.500 4.340 -0.000 0.000 0.216 116 R C 0.235 176.547 176.300 0.020 0.000 2.009 116 R CA -0.456 55.665 56.100 0.035 0.000 1.664 116 R CB -0.413 29.975 30.300 0.147 0.000 1.216 116 R HN 0.855 nan 8.270 nan 0.000 0.648 117 L N 2.436 123.654 121.223 -0.008 0.000 2.640 117 L HA -0.022 4.318 4.340 -0.000 0.000 0.280 117 L C -1.130 175.755 176.870 0.026 0.000 1.229 117 L CA -0.198 54.653 54.840 0.017 0.000 0.919 117 L CB 0.763 42.822 42.059 0.000 0.000 1.168 117 L HN 0.206 nan 8.230 nan 0.000 0.496 118 P HA 0.051 nan 4.420 nan 0.000 0.219 118 P C -0.126 177.184 177.300 0.017 0.000 1.154 118 P CA 0.657 63.772 63.100 0.026 0.000 0.826 118 P CB 0.287 32.003 31.700 0.026 0.000 0.795 119 N N -1.824 116.885 118.700 0.015 0.000 3.243 119 N HA 0.362 5.102 4.740 -0.000 0.000 0.280 119 N C -0.780 174.720 175.510 -0.017 0.000 1.545 119 N CA -0.327 52.723 53.050 -0.000 0.000 0.854 119 N CB 0.647 39.134 38.487 0.000 0.000 1.612 119 N HN -0.085 nan 8.380 nan 0.000 0.577 120 G N 0.217 109.004 108.800 -0.023 0.000 2.321 120 G HA2 0.237 4.197 3.960 -0.000 0.000 0.237 120 G HA3 0.237 4.197 3.960 -0.000 0.000 0.237 120 G C 0.095 174.957 174.900 -0.064 0.000 1.282 120 G CA -0.065 45.015 45.100 -0.034 0.000 0.886 120 G HN 0.339 nan 8.290 nan 0.000 0.528 121 V N 3.756 123.623 119.914 -0.078 0.000 2.694 121 V HA -0.062 4.058 4.120 -0.000 0.000 0.306 121 V C 1.691 177.707 176.094 -0.130 0.000 1.054 121 V CA 0.126 62.347 62.300 -0.131 0.000 1.161 121 V CB 0.974 32.739 31.823 -0.098 0.000 0.916 121 V HN 0.681 nan 8.190 nan 0.000 0.490 122 L N 3.439 124.541 121.223 -0.202 0.000 2.478 122 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 122 L C 1.676 178.495 176.870 -0.085 0.000 1.140 122 L CA 0.422 55.175 54.840 -0.144 0.000 0.842 122 L CB -0.494 41.459 42.059 -0.178 0.000 0.953 122 L HN 0.798 nan 8.230 nan 0.000 0.452 123 R N 0.740 121.195 120.500 -0.075 0.000 3.333 123 R HA -0.186 4.154 4.340 -0.000 0.000 0.256 123 R C -0.435 175.856 176.300 -0.016 0.000 1.010 123 R CA 0.847 56.927 56.100 -0.032 0.000 0.680 123 R CB -1.300 28.989 30.300 -0.018 0.000 1.102 123 R HN 0.286 nan 8.270 nan 0.000 0.440 124 T N -0.843 113.700 114.554 -0.017 0.000 2.923 124 T HA 0.235 4.585 4.350 -0.000 0.000 0.311 124 T C -0.464 174.243 174.700 0.011 0.000 1.183 124 T CA 0.284 62.383 62.100 -0.002 0.000 1.020 124 T CB 1.880 70.746 68.868 -0.002 0.000 1.165 124 T HN 0.260 nan 8.240 nan 0.000 0.482 125 T N 2.105 116.668 114.554 0.016 0.000 2.906 125 T HA 0.474 4.824 4.350 -0.000 0.000 0.329 125 T C 0.799 175.517 174.700 0.029 0.000 1.091 125 T CA 2.017 64.130 62.100 0.023 0.000 1.127 125 T CB -0.739 68.140 68.868 0.019 0.000 1.035 125 T HN 1.579 nan 8.240 nan 0.000 0.547 126 G N 3.273 112.093 108.800 0.035 0.000 2.610 126 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.304 126 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.304 126 G C -0.836 174.099 174.900 0.058 0.000 1.309 126 G CA -0.440 44.685 45.100 0.041 0.000 0.906 126 G HN 0.853 nan 8.290 nan 0.000 0.521 127 E N 0.147 120.383 120.200 0.059 0.000 2.360 127 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 127 E C -0.150 176.517 176.600 0.112 0.000 1.022 127 E CA 0.030 56.469 56.400 0.065 0.000 0.887 127 E CB 1.032 30.754 29.700 0.036 0.000 0.990 127 E HN 0.605 nan 8.360 nan 0.000 0.426 128 H N 0.788 119.864 119.070 0.009 0.000 2.996 128 H HA 0.185 4.741 4.556 -0.000 0.000 0.368 128 H C -1.372 173.956 175.328 -0.001 0.000 1.185 128 H CA -0.681 55.367 56.048 0.001 0.000 1.160 128 H CB 1.443 31.203 29.762 -0.004 0.000 1.820 128 H HN 0.454 nan 8.280 nan 0.000 0.547 129 E N 2.638 122.275 120.200 -0.938 0.000 2.283 129 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 129 E C -1.099 175.338 176.600 -0.272 0.000 1.027 129 E CA -0.624 55.504 56.400 -0.454 0.000 0.843 129 E CB 0.805 30.264 29.700 -0.400 0.000 1.062 129 E HN 0.347 nan 8.360 nan 0.000 0.401 130 V N 4.243 124.069 119.914 -0.146 0.000 2.454 130 V HA 0.085 4.205 4.120 -0.000 0.000 0.267 130 V C -0.291 175.636 176.094 -0.277 0.000 0.993 130 V CA -0.746 61.434 62.300 -0.200 0.000 0.836 130 V CB 0.897 32.599 31.823 -0.201 0.000 1.055 130 V HN 0.689 nan 8.190 nan 0.000 0.452 131 S N 2.905 118.487 115.700 -0.196 0.000 3.869 131 S HA 0.469 4.939 4.470 -0.000 0.000 0.241 131 S C -0.280 174.303 174.600 -0.028 0.000 1.363 131 S CA -0.388 57.793 58.200 -0.032 0.000 0.894 131 S CB -0.780 62.462 63.200 0.070 0.000 1.519 131 S HN 0.358 nan 8.310 nan 0.000 0.470 132 F N 2.590 122.578 119.950 0.063 0.000 2.571 132 F HA 0.277 4.804 4.527 -0.000 0.000 0.384 132 F C 0.992 176.764 175.800 -0.046 0.000 1.058 132 F CA -0.120 57.886 58.000 0.010 0.000 1.200 132 F CB 0.414 39.409 39.000 -0.008 0.000 1.077 132 F HN 0.554 nan 8.300 nan 0.000 0.558 133 Q N 2.391 122.213 119.800 0.037 0.000 2.337 133 Q HA 0.397 4.737 4.340 -0.000 0.000 0.264 133 Q C -0.036 175.889 176.000 -0.124 0.000 1.007 133 Q CA -0.627 55.066 55.803 -0.184 0.000 0.727 133 Q CB 1.299 29.720 28.738 -0.528 0.000 1.256 133 Q HN 0.489 nan 8.270 nan 0.000 0.467 134 V N 3.057 122.885 119.914 -0.144 0.000 2.282 134 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 134 V C -0.242 175.633 176.094 -0.365 0.000 1.057 134 V CA 2.088 64.234 62.300 -0.257 0.000 1.032 134 V CB -0.278 31.349 31.823 -0.327 0.000 0.645 134 V HN 0.949 nan 8.190 nan 0.000 0.447 135 H N -2.262 116.729 119.070 -0.131 0.000 2.980 135 H HA 0.408 4.964 4.556 -0.000 0.000 0.367 135 H C 0.620 175.803 175.328 -0.243 0.000 1.206 135 H CA -0.208 55.763 56.048 -0.128 0.000 1.126 135 H CB 1.744 31.458 29.762 -0.081 0.000 1.838 135 H HN -0.045 nan 8.280 nan 0.000 0.552 136 S N 0.578 116.264 115.700 -0.022 0.000 2.653 136 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 136 S C 1.588 176.210 174.600 0.036 0.000 0.970 136 S CA 0.674 58.841 58.200 -0.055 0.000 0.947 136 S CB -0.113 63.169 63.200 0.136 0.000 0.771 136 S HN 0.534 nan 8.310 nan 0.000 0.538 137 E N 1.016 121.211 120.200 -0.008 0.000 2.216 137 E HA 0.137 4.487 4.350 -0.000 0.000 0.192 137 E C 0.209 176.855 176.600 0.076 0.000 0.988 137 E CA 0.248 56.686 56.400 0.062 0.000 0.834 137 E CB 0.369 30.096 29.700 0.045 0.000 0.772 137 E HN 0.204 nan 8.360 nan 0.000 0.479 138 V N -0.208 119.641 119.914 -0.108 0.000 3.023 138 V HA 0.420 4.540 4.120 -0.000 0.000 0.294 138 V C -1.962 173.966 176.094 -0.276 0.000 1.324 138 V CA -0.869 61.431 62.300 0.001 0.000 0.979 138 V CB 1.161 33.015 31.823 0.051 0.000 1.093 138 V HN -0.002 nan 8.190 nan 0.000 0.434 139 F N 3.637 123.627 119.950 0.067 0.000 2.576 139 F HA 0.832 5.359 4.527 0.000 0.000 0.313 139 F C 0.521 176.375 175.800 0.089 0.000 1.078 139 F CA -0.514 57.532 58.000 0.077 0.000 0.921 139 F CB 2.091 41.123 39.000 0.053 0.000 1.232 139 F HN 0.658 nan 8.300 nan 0.000 0.459 140 A N 2.207 125.187 122.820 0.266 0.000 2.376 140 A HA 0.351 4.671 4.320 -0.000 0.000 0.298 140 A C 0.246 177.954 177.584 0.206 0.000 1.271 140 A CA -0.730 51.451 52.037 0.241 0.000 0.926 140 A CB -0.464 18.751 19.000 0.357 0.000 1.141 140 A HN 0.746 nan 8.150 nan 0.000 0.539 141 K N 2.480 122.971 120.400 0.152 0.000 2.737 141 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 141 K C -0.453 176.193 176.600 0.076 0.000 1.280 141 K CA -0.235 56.112 56.287 0.099 0.000 1.219 141 K CB -0.060 32.486 32.500 0.078 0.000 1.587 141 K HN 0.295 nan 8.250 nan 0.000 0.279 142 V N 1.754 121.718 119.914 0.082 0.000 3.156 142 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 142 V C -1.499 174.619 176.094 0.041 0.000 1.234 142 V CA -1.087 61.260 62.300 0.078 0.000 1.065 142 V CB 2.152 34.058 31.823 0.139 0.000 1.088 142 V HN 0.609 nan 8.190 nan 0.000 0.451 143 I N 0.238 120.834 120.570 0.043 0.000 3.006 143 I HA 0.812 4.982 4.170 -0.000 0.000 0.306 143 I C -1.101 175.046 176.117 0.049 0.000 1.250 143 I CA -0.776 60.531 61.300 0.013 0.000 0.996 143 I CB 1.890 39.885 38.000 -0.009 0.000 1.261 143 I HN 0.458 nan 8.210 nan 0.000 0.442 144 V N 2.307 122.250 119.914 0.048 0.000 2.966 144 V HA 0.621 4.741 4.120 -0.000 0.000 0.317 144 V C -1.023 175.109 176.094 0.062 0.000 1.070 144 V CA -0.347 61.994 62.300 0.068 0.000 1.008 144 V CB 1.879 33.753 31.823 0.084 0.000 1.070 144 V HN 0.948 nan 8.190 nan 0.000 0.457 145 N N 2.696 121.431 118.700 0.059 0.000 2.354 145 N HA 0.424 5.164 4.740 -0.000 0.000 0.287 145 N C -1.389 174.152 175.510 0.051 0.000 1.016 145 N CA -0.310 52.772 53.050 0.052 0.000 0.871 145 N CB 1.908 40.420 38.487 0.041 0.000 1.299 145 N HN 0.400 nan 8.380 nan 0.000 0.482 146 V N 3.757 123.701 119.914 0.050 0.000 2.318 146 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 146 V C -0.176 175.939 176.094 0.035 0.000 1.030 146 V CA -0.720 61.605 62.300 0.042 0.000 0.844 146 V CB 1.023 32.869 31.823 0.039 0.000 1.015 146 V HN 0.426 nan 8.190 nan 0.000 0.460 147 V N 4.988 124.921 119.914 0.032 0.000 2.294 147 V HA 0.619 4.739 4.120 -0.000 0.000 0.272 147 V C 0.722 176.833 176.094 0.028 0.000 1.027 147 V CA -0.559 61.758 62.300 0.028 0.000 0.823 147 V CB 1.045 32.884 31.823 0.026 0.000 1.030 147 V HN 0.869 nan 8.190 nan 0.000 0.457 148 A N 4.835 127.671 122.820 0.027 0.000 2.351 148 A HA 0.771 5.091 4.320 -0.000 0.000 0.257 148 A C 0.204 177.805 177.584 0.029 0.000 1.087 148 A CA -0.181 51.874 52.037 0.030 0.000 0.798 148 A CB 0.674 19.691 19.000 0.028 0.000 1.033 148 A HN 1.045 nan 8.150 nan 0.000 0.488 149 E N 0.000 120.221 120.200 0.035 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.420 56.400 0.034 0.000 0.976 149 E CB 0.000 29.718 29.700 0.030 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440