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 2vhm_1_H 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.963 121.762 119.800 -0.002 0.000 2.268 2 Q HA 0.808 5.148 4.340 -0.000 0.000 0.266 2 Q C -1.013 174.973 176.000 -0.024 0.000 1.006 2 Q CA -0.365 55.428 55.803 -0.016 0.000 0.824 2 Q CB 3.024 31.756 28.738 -0.010 0.000 1.306 2 Q HN 0.538 nan 8.270 nan 0.000 0.424 3 V N -0.432 119.454 119.914 -0.047 0.000 3.080 3 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 3 V C -1.017 175.033 176.094 -0.074 0.000 1.389 3 V CA -0.900 61.366 62.300 -0.056 0.000 1.049 3 V CB 2.267 34.043 31.823 -0.079 0.000 1.078 3 V HN 0.711 nan 8.190 nan 0.000 0.468 4 I N 0.972 121.496 120.570 -0.077 0.000 2.608 4 I HA 0.216 4.386 4.170 -0.000 0.000 0.280 4 I C -0.034 176.034 176.117 -0.083 0.000 1.186 4 I CA -0.325 60.915 61.300 -0.099 0.000 1.081 4 I CB 1.805 39.737 38.000 -0.114 0.000 1.272 4 I HN 0.583 nan 8.210 nan 0.000 0.460 5 L N 5.734 126.902 121.223 -0.092 0.000 1.871 5 L HA -0.035 4.305 4.340 -0.000 0.000 0.229 5 L C 1.686 178.525 176.870 -0.052 0.000 1.092 5 L CA 1.847 56.640 54.840 -0.078 0.000 0.815 5 L CB -0.353 41.659 42.059 -0.078 0.000 0.891 5 L HN 0.740 nan 8.230 nan 0.000 0.428 6 L N -1.257 119.939 121.223 -0.044 0.000 2.370 6 L HA -0.306 4.034 4.340 -0.000 0.000 0.451 6 L C 0.855 177.716 176.870 -0.014 0.000 0.759 6 L CA 2.125 56.953 54.840 -0.019 0.000 3.328 6 L CB -2.254 39.810 42.059 0.009 0.000 0.579 6 L HN 0.676 nan 8.230 nan 0.000 0.800 7 D N 1.642 122.030 120.400 -0.020 0.000 2.395 7 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 7 D C 1.001 177.283 176.300 -0.030 0.000 1.203 7 D CA 0.481 54.467 54.000 -0.023 0.000 0.872 7 D CB -0.576 40.206 40.800 -0.029 0.000 0.941 7 D HN 0.744 nan 8.370 nan 0.000 0.504 8 K N -0.367 120.016 120.400 -0.028 0.000 2.448 8 K HA 0.062 4.382 4.320 -0.000 0.000 0.267 8 K C -0.390 176.197 176.600 -0.021 0.000 0.974 8 K CA -0.230 56.039 56.287 -0.030 0.000 0.900 8 K CB 0.314 32.800 32.500 -0.023 0.000 0.936 8 K HN -0.027 nan 8.250 nan 0.000 0.531 9 V N 0.752 120.658 119.914 -0.013 0.000 2.839 9 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 9 V C 0.054 176.170 176.094 0.037 0.000 1.397 9 V CA -0.335 61.973 62.300 0.014 0.000 0.938 9 V CB 1.304 33.137 31.823 0.017 0.000 1.112 9 V HN 1.151 nan 8.190 nan 0.000 0.443 10 A N 3.928 126.775 122.820 0.046 0.000 2.455 10 A HA -0.331 3.989 4.320 -0.000 0.000 0.322 10 A C 1.535 179.155 177.584 0.060 0.000 1.422 10 A CA 2.630 54.700 52.037 0.056 0.000 1.217 10 A CB -1.383 17.661 19.000 0.075 0.000 0.735 10 A HN 0.985 nan 8.150 nan 0.000 0.434 11 N N -1.777 116.949 118.700 0.044 0.000 2.227 11 N HA 0.259 4.999 4.740 -0.000 0.000 0.203 11 N C 0.849 176.373 175.510 0.023 0.000 1.037 11 N CA 1.434 54.507 53.050 0.038 0.000 1.005 11 N CB 0.025 38.505 38.487 -0.011 0.000 1.214 11 N HN 0.429 nan 8.380 nan 0.000 0.527 12 L N -0.675 120.548 121.223 -0.000 0.000 3.664 12 L HA 0.430 4.770 4.340 -0.000 0.000 0.341 12 L C 0.051 176.912 176.870 -0.015 0.000 1.247 12 L CA -0.068 54.770 54.840 -0.003 0.000 1.133 12 L CB 1.285 43.342 42.059 -0.004 0.000 1.498 12 L HN 0.508 nan 8.230 nan 0.000 0.628 13 G N -2.026 106.762 108.800 -0.021 0.000 2.348 13 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 13 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 13 G C -1.286 173.596 174.900 -0.030 0.000 1.258 13 G CA 0.287 45.371 45.100 -0.026 0.000 0.868 13 G HN -0.137 nan 8.290 nan 0.000 0.488 14 S N -1.838 113.842 115.700 -0.033 0.000 3.132 14 S HA 0.701 5.171 4.470 -0.000 0.000 0.322 14 S C 0.929 175.503 174.600 -0.044 0.000 1.124 14 S CA -0.072 58.108 58.200 -0.033 0.000 0.906 14 S CB 0.892 64.081 63.200 -0.019 0.000 1.349 14 S HN 1.484 nan 8.310 nan 0.000 0.686 15 L N 0.102 121.307 121.223 -0.030 0.000 5.421 15 L HA -0.238 4.102 4.340 -0.000 0.000 0.441 15 L C 0.689 177.516 176.870 -0.072 0.000 0.969 15 L CA 1.200 56.024 54.840 -0.027 0.000 1.224 15 L CB -1.259 40.786 42.059 -0.022 0.000 1.556 15 L HN 1.310 nan 8.230 nan 0.000 0.674 16 G N 0.022 108.759 108.800 -0.106 0.000 3.055 16 G HA2 0.212 4.172 3.960 -0.000 0.000 0.685 16 G HA3 0.212 4.172 3.960 -0.000 0.000 0.685 16 G C -0.990 173.782 174.900 -0.212 0.000 1.212 16 G CA -0.291 44.705 45.100 -0.173 0.000 0.822 16 G HN 0.394 nan 8.290 nan 0.000 0.610 17 D N 1.114 121.407 120.400 -0.179 0.000 2.329 17 D HA 0.347 4.987 4.640 -0.000 0.000 0.232 17 D C 1.181 177.374 176.300 -0.178 0.000 1.088 17 D CA -0.750 53.156 54.000 -0.157 0.000 0.835 17 D CB 1.323 42.061 40.800 -0.104 0.000 1.078 17 D HN 0.779 nan 8.370 nan 0.000 0.495 18 Q N 0.530 120.214 119.800 -0.192 0.000 2.247 18 Q HA 0.258 4.598 4.340 -0.000 0.000 0.205 18 Q C -0.619 175.330 176.000 -0.085 0.000 0.896 18 Q CA -0.311 55.397 55.803 -0.158 0.000 0.950 18 Q CB 0.400 29.030 28.738 -0.179 0.000 1.054 18 Q HN 0.198 nan 8.270 nan 0.000 0.482 19 V N 2.265 122.134 119.914 -0.075 0.000 2.498 19 V HA 0.240 4.359 4.120 -0.000 0.000 0.283 19 V C -0.830 175.241 176.094 -0.040 0.000 1.015 19 V CA -0.982 61.290 62.300 -0.047 0.000 0.867 19 V CB 0.924 32.724 31.823 -0.038 0.000 1.025 19 V HN 0.525 nan 8.190 nan 0.000 0.441 20 N N 3.016 121.698 118.700 -0.031 0.000 4.223 20 N HA -0.150 4.590 4.740 -0.000 0.000 0.326 20 N C -1.198 174.296 175.510 -0.027 0.000 2.055 20 N CA 0.825 53.862 53.050 -0.021 0.000 3.058 20 N CB 0.081 38.561 38.487 -0.012 0.000 0.298 20 N HN 0.523 nan 8.380 nan 0.000 0.838 21 V N 3.183 123.087 119.914 -0.018 0.000 3.012 21 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 21 V C -0.601 175.498 176.094 0.008 0.000 1.166 21 V CA -1.008 61.278 62.300 -0.023 0.000 0.974 21 V CB 2.266 34.061 31.823 -0.045 0.000 1.040 21 V HN 0.545 nan 8.190 nan 0.000 0.428 22 K N 2.979 123.394 120.400 0.025 0.000 2.284 22 K HA 0.694 5.014 4.320 -0.000 0.000 0.287 22 K C 0.111 176.794 176.600 0.138 0.000 1.081 22 K CA 0.031 56.381 56.287 0.106 0.000 0.910 22 K CB 1.591 34.216 32.500 0.209 0.000 1.088 22 K HN 0.782 nan 8.250 nan 0.000 0.478 23 A N 1.219 124.110 122.820 0.117 0.000 2.450 23 A HA 0.650 4.970 4.320 -0.000 0.000 0.281 23 A C 1.147 178.826 177.584 0.159 0.000 1.372 23 A CA 0.201 52.306 52.037 0.113 0.000 0.886 23 A CB -0.271 18.767 19.000 0.064 0.000 1.462 23 A HN 0.803 nan 8.150 nan 0.000 0.514 24 G N -2.906 105.966 108.800 0.120 0.000 2.200 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 24 G C 0.569 175.564 174.900 0.159 0.000 0.986 24 G CA 1.749 46.914 45.100 0.107 0.000 0.677 24 G HN 1.292 nan 8.290 nan 0.000 0.532 25 Y N 0.093 120.422 120.300 0.048 0.000 2.610 25 Y HA 0.552 5.102 4.550 -0.000 0.000 0.234 25 Y C 2.611 178.581 175.900 0.117 0.000 1.050 25 Y CA 1.524 59.669 58.100 0.074 0.000 1.381 25 Y CB -0.782 37.718 38.460 0.067 0.000 1.187 25 Y HN 0.334 nan 8.280 nan 0.000 0.495 26 A N 1.207 124.266 122.820 0.398 0.000 2.042 26 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 26 A C 2.103 179.787 177.584 0.166 0.000 1.167 26 A CA 2.042 54.186 52.037 0.180 0.000 0.649 26 A CB -0.899 18.092 19.000 -0.016 0.000 0.809 26 A HN 0.479 nan 8.150 nan 0.000 0.457 27 R N 0.101 120.699 120.500 0.164 0.000 2.407 27 R HA -0.129 4.210 4.340 -0.000 0.000 0.241 27 R C -0.450 175.922 176.300 0.121 0.000 1.180 27 R CA 1.668 57.838 56.100 0.117 0.000 1.048 27 R CB -0.578 29.786 30.300 0.107 0.000 0.847 27 R HN 0.484 nan 8.270 nan 0.000 0.488 28 N N -1.985 116.822 118.700 0.179 0.000 2.657 28 N HA 0.091 4.831 4.740 -0.000 0.000 0.234 28 N C -1.095 174.603 175.510 0.314 0.000 1.433 28 N CA 0.484 53.641 53.050 0.178 0.000 1.078 28 N CB 0.150 38.709 38.487 0.121 0.000 1.508 28 N HN 0.193 nan 8.380 nan 0.000 0.547 29 F N -0.890 119.113 119.950 0.088 0.000 1.698 29 F HA -0.068 4.459 4.527 -0.000 0.000 0.289 29 F C -0.066 175.797 175.800 0.105 0.000 1.245 29 F CA -0.134 57.921 58.000 0.093 0.000 1.249 29 F CB -0.694 38.367 39.000 0.103 0.000 2.021 29 F HN -0.009 nan 8.300 nan 0.000 0.115 30 L N 1.754 123.087 121.223 0.183 0.000 2.447 30 L HA 0.009 4.349 4.340 -0.000 0.000 0.225 30 L C 1.295 178.057 176.870 -0.180 0.000 1.148 30 L CA 1.953 56.736 54.840 -0.095 0.000 0.808 30 L CB -0.712 41.282 42.059 -0.110 0.000 0.928 30 L HN 0.388 nan 8.230 nan 0.000 0.448 31 V N 0.283 120.139 119.914 -0.097 0.000 2.695 31 V HA 0.120 4.240 4.120 -0.000 0.000 0.230 31 V C -1.764 174.269 176.094 -0.101 0.000 1.110 31 V CA 0.060 62.308 62.300 -0.086 0.000 1.159 31 V CB -0.591 31.215 31.823 -0.029 0.000 0.875 31 V HN 0.242 nan 8.190 nan 0.000 0.502 32 P HA 0.080 nan 4.420 nan 0.000 0.269 32 P C -0.157 177.075 177.300 -0.114 0.000 1.217 32 P CA 0.690 63.760 63.100 -0.050 0.000 0.783 32 P CB 1.350 33.054 31.700 0.007 0.000 0.898 33 Q N 0.441 120.189 119.800 -0.086 0.000 3.147 33 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 33 Q C 1.458 177.356 176.000 -0.171 0.000 2.797 33 Q CA 2.734 58.473 55.803 -0.106 0.000 0.245 33 Q CB -2.272 26.404 28.738 -0.103 0.000 0.196 33 Q HN 0.665 nan 8.270 nan 0.000 0.449 34 G N -0.845 107.771 108.800 -0.308 0.000 2.600 34 G HA2 0.385 4.345 3.960 -0.000 0.000 0.225 34 G HA3 0.385 4.345 3.960 -0.000 0.000 0.225 34 G C -0.751 174.039 174.900 -0.183 0.000 1.623 34 G CA 0.364 45.292 45.100 -0.286 0.000 0.903 34 G HN 0.081 nan 8.290 nan 0.000 0.574 35 K N 0.865 121.150 120.400 -0.191 0.000 2.572 35 K HA 0.647 4.967 4.320 -0.000 0.000 0.244 35 K C -0.433 176.107 176.600 -0.101 0.000 0.965 35 K CA -0.353 55.861 56.287 -0.122 0.000 0.943 35 K CB 1.775 34.208 32.500 -0.112 0.000 1.154 35 K HN 0.354 nan 8.250 nan 0.000 0.447 36 A N 2.460 125.238 122.820 -0.071 0.000 2.898 36 A HA 0.159 4.479 4.320 -0.000 0.000 0.288 36 A C 0.635 178.201 177.584 -0.031 0.000 1.771 36 A CA -0.241 51.768 52.037 -0.047 0.000 1.383 36 A CB -0.965 18.015 19.000 -0.033 0.000 1.028 36 A HN 0.641 nan 8.150 nan 0.000 0.595 37 V N 0.066 119.956 119.914 -0.040 0.000 2.982 37 V HA 0.263 4.383 4.120 -0.000 0.000 0.368 37 V C -2.745 173.338 176.094 -0.017 0.000 1.350 37 V CA -2.096 60.186 62.300 -0.031 0.000 1.251 37 V CB -0.162 31.623 31.823 -0.063 0.000 1.284 37 V HN 0.418 nan 8.190 nan 0.000 0.533 38 P HA 0.162 nan 4.420 nan 0.000 0.262 38 P C 0.457 177.770 177.300 0.022 0.000 1.182 38 P CA 0.918 64.024 63.100 0.010 0.000 0.761 38 P CB 0.799 32.511 31.700 0.021 0.000 0.795 39 A N 2.764 125.591 122.820 0.013 0.000 3.197 39 A HA 0.315 4.635 4.320 -0.000 0.000 0.263 39 A C 0.896 178.501 177.584 0.034 0.000 1.524 39 A CA -0.080 51.969 52.037 0.019 0.000 1.176 39 A CB -1.071 17.924 19.000 -0.008 0.000 1.096 39 A HN 0.544 nan 8.150 nan 0.000 0.655 40 T N -3.039 111.545 114.554 0.050 0.000 2.852 40 T HA 0.416 4.766 4.350 -0.000 0.000 0.281 40 T C 0.929 175.672 174.700 0.070 0.000 0.993 40 T CA -0.265 61.867 62.100 0.052 0.000 0.933 40 T CB 0.790 69.688 68.868 0.051 0.000 1.187 40 T HN 0.091 nan 8.240 nan 0.000 0.559 41 K N -0.101 120.333 120.400 0.057 0.000 2.243 41 K HA 0.189 4.509 4.320 -0.000 0.000 0.201 41 K C 2.360 178.981 176.600 0.035 0.000 1.051 41 K CA 0.577 56.891 56.287 0.045 0.000 0.970 41 K CB -0.118 32.393 32.500 0.019 0.000 0.755 41 K HN 0.404 nan 8.250 nan 0.000 0.465 42 K N 1.043 121.493 120.400 0.082 0.000 2.015 42 K HA -0.162 4.158 4.320 -0.000 0.000 0.216 42 K C 1.201 177.936 176.600 0.225 0.000 1.052 42 K CA 1.687 58.079 56.287 0.175 0.000 0.937 42 K CB -0.651 31.985 32.500 0.228 0.000 0.719 42 K HN 0.376 nan 8.250 nan 0.000 0.446 43 N N 0.952 119.799 118.700 0.245 0.000 2.626 43 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 43 N C 1.554 177.231 175.510 0.279 0.000 1.213 43 N CA 0.411 53.641 53.050 0.300 0.000 0.914 43 N CB -0.006 38.603 38.487 0.204 0.000 0.994 43 N HN 0.273 nan 8.380 nan 0.000 0.447 44 I N 0.546 121.192 120.570 0.126 0.000 2.867 44 I HA -0.030 4.140 4.170 -0.000 0.000 0.265 44 I C 1.458 177.239 176.117 -0.560 0.000 1.162 44 I CA 0.631 62.008 61.300 0.130 0.000 1.471 44 I CB 0.197 38.286 38.000 0.150 0.000 1.123 44 I HN -0.054 nan 8.210 nan 0.000 0.440 45 E N 0.283 120.105 120.200 -0.631 0.000 2.465 45 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 45 E C 0.834 176.889 176.600 -0.909 0.000 1.053 45 E CA 0.390 56.286 56.400 -0.839 0.000 0.869 45 E CB 0.370 29.584 29.700 -0.811 0.000 0.977 45 E HN 0.407 nan 8.360 nan 0.000 0.483 46 F N -1.060 118.780 119.950 -0.184 0.000 2.752 46 F HA 0.074 4.601 4.527 -0.000 0.000 0.310 46 F C 1.669 177.451 175.800 -0.031 0.000 1.097 46 F CA -0.525 57.422 58.000 -0.089 0.000 1.238 46 F CB -0.480 38.504 39.000 -0.027 0.000 1.061 46 F HN -0.026 nan 8.300 nan 0.000 0.591 47 F N 1.086 121.096 119.950 0.099 0.000 2.259 47 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 47 F C 1.780 177.591 175.800 0.018 0.000 1.088 47 F CA 1.325 59.354 58.000 0.049 0.000 1.358 47 F CB -0.788 38.225 39.000 0.023 0.000 1.040 47 F HN 0.007 nan 8.300 nan 0.000 0.505 48 E N 0.576 120.353 120.200 -0.705 0.000 2.489 48 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 48 E C 1.463 177.947 176.600 -0.194 0.000 1.057 48 E CA 0.504 56.613 56.400 -0.484 0.000 0.866 48 E CB 0.068 29.324 29.700 -0.739 0.000 0.916 48 E HN 0.487 nan 8.360 nan 0.000 0.500 49 A N 0.746 123.502 122.820 -0.106 0.000 2.379 49 A HA 0.135 4.455 4.320 -0.000 0.000 0.236 49 A C 1.361 178.977 177.584 0.053 0.000 1.272 49 A CA -0.136 51.906 52.037 0.008 0.000 0.886 49 A CB 0.059 19.130 19.000 0.119 0.000 0.962 49 A HN 0.019 nan 8.150 nan 0.000 0.504 50 R N -0.632 119.906 120.500 0.064 0.000 2.559 50 R HA 0.303 4.643 4.340 -0.000 0.000 0.448 50 R C 0.239 176.590 176.300 0.085 0.000 0.953 50 R CA 0.070 56.215 56.100 0.075 0.000 1.086 50 R CB -0.045 30.309 30.300 0.089 0.000 1.491 50 R HN 0.408 nan 8.270 nan 0.000 0.597 51 R N -2.094 118.450 120.500 0.074 0.000 2.880 51 R HA 0.243 4.583 4.340 -0.000 0.000 0.156 51 R C 0.937 177.265 176.300 0.047 0.000 0.884 51 R CA 0.720 56.869 56.100 0.082 0.000 1.623 51 R CB 0.437 30.832 30.300 0.159 0.000 1.687 51 R HN 0.059 nan 8.270 nan 0.000 0.538 52 A N 0.635 123.466 122.820 0.017 0.000 2.390 52 A HA 0.159 4.479 4.320 -0.000 0.000 0.232 52 A C 1.212 178.790 177.584 -0.011 0.000 1.233 52 A CA 0.152 52.186 52.037 -0.005 0.000 0.907 52 A CB 0.327 19.306 19.000 -0.035 0.000 0.967 52 A HN 0.052 nan 8.150 nan 0.000 0.512 53 E N -0.383 119.816 120.200 -0.001 0.000 2.474 53 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 53 E C 0.565 177.171 176.600 0.010 0.000 1.039 53 E CA 0.212 56.614 56.400 0.003 0.000 0.881 53 E CB 0.310 30.017 29.700 0.010 0.000 0.970 53 E HN 0.440 nan 8.360 nan 0.000 0.486 54 L N 0.102 121.334 121.223 0.015 0.000 2.817 54 L HA 0.158 4.498 4.340 -0.000 0.000 0.248 54 L C 1.755 178.634 176.870 0.015 0.000 1.133 54 L CA 0.348 55.199 54.840 0.017 0.000 0.935 54 L CB 0.336 42.409 42.059 0.024 0.000 1.266 54 L HN 0.058 nan 8.230 nan 0.000 0.535 55 E N 1.023 121.231 120.200 0.013 0.000 2.400 55 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 55 E C 1.473 178.076 176.600 0.005 0.000 1.012 55 E CA 0.420 56.827 56.400 0.011 0.000 0.875 55 E CB 0.666 30.373 29.700 0.013 0.000 0.859 55 E HN 0.248 nan 8.360 nan 0.000 0.498 56 A N 0.975 123.796 122.820 0.001 0.000 2.247 56 A HA -0.033 4.287 4.320 -0.000 0.000 0.205 56 A C 1.379 178.962 177.584 -0.002 0.000 1.261 56 A CA 0.511 52.547 52.037 -0.002 0.000 0.853 56 A CB -0.179 18.818 19.000 -0.005 0.000 0.793 56 A HN -0.069 nan 8.150 nan 0.000 0.487 57 K N -1.565 118.836 120.400 0.002 0.000 2.355 57 K HA 0.313 4.633 4.320 -0.000 0.000 0.198 57 K C 0.846 177.446 176.600 0.000 0.000 1.039 57 K CA 0.133 56.421 56.287 0.001 0.000 1.075 57 K CB 0.253 32.757 32.500 0.007 0.000 0.870 57 K HN 0.328 nan 8.250 nan 0.000 0.540 58 L N -0.792 120.432 121.223 0.001 0.000 2.693 58 L HA 0.365 4.705 4.340 -0.000 0.000 0.235 58 L C 0.891 177.759 176.870 -0.004 0.000 1.127 58 L CA 0.287 55.127 54.840 0.001 0.000 0.914 58 L CB 0.436 42.498 42.059 0.005 0.000 1.193 58 L HN 0.068 nan 8.230 nan 0.000 0.502 59 A N -1.966 120.851 122.820 -0.006 0.000 2.427 59 A HA 0.242 4.562 4.320 -0.000 0.000 0.225 59 A C 1.768 179.346 177.584 -0.011 0.000 1.257 59 A CA 0.275 52.307 52.037 -0.008 0.000 0.985 59 A CB 0.175 19.171 19.000 -0.007 0.000 1.136 59 A HN 0.275 nan 8.150 nan 0.000 0.538 60 E N -0.529 119.664 120.200 -0.012 0.000 2.756 60 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 60 E C 1.173 177.762 176.600 -0.019 0.000 1.022 60 E CA 0.991 57.383 56.400 -0.014 0.000 1.224 60 E CB -0.086 29.607 29.700 -0.012 0.000 1.252 60 E HN 0.048 nan 8.360 nan 0.000 0.494 61 V N 2.396 122.299 119.914 -0.019 0.000 3.241 61 V HA -0.082 4.038 4.120 -0.000 0.000 0.269 61 V C 2.381 178.453 176.094 -0.036 0.000 1.151 61 V CA 0.797 63.081 62.300 -0.027 0.000 1.158 61 V CB -0.308 31.503 31.823 -0.019 0.000 0.764 61 V HN 0.288 nan 8.190 nan 0.000 0.508 62 L N -0.160 121.047 121.223 -0.027 0.000 2.102 62 L HA 0.112 4.452 4.340 -0.000 0.000 0.202 62 L C 2.101 178.948 176.870 -0.038 0.000 1.076 62 L CA 1.482 56.304 54.840 -0.029 0.000 0.761 62 L CB -0.238 41.812 42.059 -0.016 0.000 0.921 62 L HN 0.342 nan 8.230 nan 0.000 0.444 63 A N -1.267 121.535 122.820 -0.030 0.000 2.411 63 A HA 0.458 4.778 4.320 -0.000 0.000 0.251 63 A C 1.259 178.825 177.584 -0.030 0.000 1.317 63 A CA 0.633 52.654 52.037 -0.028 0.000 0.904 63 A CB -0.240 18.748 19.000 -0.020 0.000 0.993 63 A HN 0.428 nan 8.150 nan 0.000 0.504 64 A N -1.971 120.827 122.820 -0.037 0.000 2.456 64 A HA 0.645 4.965 4.320 -0.000 0.000 0.237 64 A C 1.410 178.962 177.584 -0.052 0.000 1.217 64 A CA 0.880 52.895 52.037 -0.037 0.000 0.962 64 A CB 0.155 19.136 19.000 -0.032 0.000 1.079 64 A HN 0.970 nan 8.150 nan 0.000 0.536 65 A N -0.456 122.320 122.820 -0.073 0.000 2.508 65 A HA 0.240 4.560 4.320 -0.000 0.000 0.250 65 A C 1.180 178.703 177.584 -0.103 0.000 1.208 65 A CA 0.624 52.592 52.037 -0.115 0.000 0.960 65 A CB -0.185 18.699 19.000 -0.195 0.000 1.099 65 A HN 0.299 nan 8.150 nan 0.000 0.542 66 N N 0.764 119.423 118.700 -0.069 0.000 2.336 66 N HA 0.172 4.912 4.740 -0.000 0.000 0.189 66 N C 0.386 175.871 175.510 -0.041 0.000 1.113 66 N CA 0.827 53.842 53.050 -0.059 0.000 0.858 66 N CB 0.099 38.556 38.487 -0.049 0.000 0.970 66 N HN 0.278 nan 8.380 nan 0.000 0.471 67 A N 0.466 123.267 122.820 -0.032 0.000 2.736 67 A HA 0.486 4.806 4.320 -0.000 0.000 0.335 67 A C 0.921 178.504 177.584 -0.003 0.000 1.446 67 A CA -0.472 51.555 52.037 -0.016 0.000 1.028 67 A CB 0.164 19.155 19.000 -0.015 0.000 1.154 67 A HN 0.127 nan 8.150 nan 0.000 0.507 68 R N 1.146 121.654 120.500 0.013 0.000 3.062 68 R HA 0.201 4.541 4.340 -0.000 0.000 0.161 68 R C 1.712 178.046 176.300 0.057 0.000 0.778 68 R CA 0.972 57.102 56.100 0.051 0.000 1.168 68 R CB -0.380 29.978 30.300 0.098 0.000 1.618 68 R HN 0.633 nan 8.270 nan 0.000 0.566 69 A N 1.295 124.149 122.820 0.057 0.000 2.259 69 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 69 A C 1.257 178.858 177.584 0.029 0.000 1.178 69 A CA 1.286 53.359 52.037 0.060 0.000 0.734 69 A CB -0.152 18.888 19.000 0.068 0.000 0.774 69 A HN 0.363 nan 8.150 nan 0.000 0.481 70 E N -1.457 118.752 120.200 0.014 0.000 2.421 70 E HA 0.064 4.414 4.350 -0.000 0.000 0.209 70 E C 1.556 178.153 176.600 -0.005 0.000 0.871 70 E CA 0.073 56.475 56.400 0.003 0.000 1.064 70 E CB 0.248 29.948 29.700 -0.000 0.000 1.075 70 E HN 0.488 nan 8.360 nan 0.000 0.513 71 K N 0.687 121.084 120.400 -0.004 0.000 2.166 71 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 71 K C 0.928 177.509 176.600 -0.032 0.000 1.052 71 K CA 0.498 56.777 56.287 -0.012 0.000 0.969 71 K CB 0.793 33.291 32.500 -0.003 0.000 0.761 71 K HN 0.041 nan 8.250 nan 0.000 0.459 72 I N 2.112 122.656 120.570 -0.044 0.000 2.428 72 I HA 0.086 4.256 4.170 -0.000 0.000 0.279 72 I C -0.364 175.699 176.117 -0.090 0.000 1.040 72 I CA -0.211 61.024 61.300 -0.109 0.000 1.171 72 I CB 0.114 37.971 38.000 -0.238 0.000 1.312 72 I HN 0.296 nan 8.210 nan 0.000 0.470 73 N N 5.539 124.199 118.700 -0.067 0.000 3.458 73 N HA 0.369 5.109 4.740 -0.000 0.000 0.228 73 N C 0.007 175.493 175.510 -0.040 0.000 1.248 73 N CA -0.462 52.565 53.050 -0.039 0.000 1.187 73 N CB 0.648 39.127 38.487 -0.014 0.000 1.130 73 N HN 0.371 nan 8.380 nan 0.000 0.812 74 A N 0.549 123.351 122.820 -0.030 0.000 2.431 74 A HA 0.574 4.894 4.320 -0.000 0.000 0.318 74 A C -0.090 177.478 177.584 -0.027 0.000 1.330 74 A CA -0.609 51.413 52.037 -0.025 0.000 0.804 74 A CB 0.414 19.405 19.000 -0.013 0.000 1.135 74 A HN 0.520 nan 8.150 nan 0.000 0.483 75 L N 0.493 121.695 121.223 -0.035 0.000 2.663 75 L HA 0.476 4.816 4.340 -0.000 0.000 0.218 75 L C 0.438 177.292 176.870 -0.027 0.000 1.043 75 L CA 0.650 55.471 54.840 -0.031 0.000 0.876 75 L CB 0.444 42.479 42.059 -0.040 0.000 1.263 75 L HN 0.758 nan 8.230 nan 0.000 0.486 76 E N -1.361 118.821 120.200 -0.030 0.000 2.456 76 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 76 E C -1.417 175.172 176.600 -0.020 0.000 1.034 76 E CA -0.591 55.796 56.400 -0.022 0.000 0.846 76 E CB 2.394 32.080 29.700 -0.023 0.000 1.460 76 E HN -0.225 nan 8.360 nan 0.000 0.463 77 T N 0.872 115.420 114.554 -0.011 0.000 2.840 77 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 77 T C -0.898 173.800 174.700 -0.002 0.000 0.991 77 T CA -0.533 61.564 62.100 -0.004 0.000 0.964 77 T CB 1.073 69.942 68.868 0.002 0.000 0.954 77 T HN 0.130 nan 8.240 nan 0.000 0.438 78 V N 4.686 124.600 119.914 -0.000 0.000 2.356 78 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 78 V C 0.993 177.092 176.094 0.007 0.000 1.065 78 V CA -0.327 61.973 62.300 0.001 0.000 0.935 78 V CB 0.203 32.025 31.823 -0.001 0.000 1.061 78 V HN 1.012 nan 8.190 nan 0.000 0.484 79 T N 5.558 120.116 114.554 0.007 0.000 3.607 79 T HA 0.341 4.691 4.350 -0.000 0.000 0.225 79 T C 0.516 175.223 174.700 0.010 0.000 0.904 79 T CA 0.019 62.126 62.100 0.011 0.000 0.962 79 T CB -0.673 68.202 68.868 0.011 0.000 1.221 79 T HN 0.401 nan 8.240 nan 0.000 0.641 80 I N 2.549 123.124 120.570 0.008 0.000 2.668 80 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 80 I C 1.050 177.172 176.117 0.009 0.000 1.168 80 I CA -0.494 60.809 61.300 0.005 0.000 1.424 80 I CB 0.387 38.386 38.000 -0.001 0.000 1.377 80 I HN 0.353 nan 8.210 nan 0.000 0.560 81 A N 5.209 128.036 122.820 0.011 0.000 2.537 81 A HA 0.054 4.374 4.320 -0.000 0.000 0.260 81 A C 0.841 178.437 177.584 0.019 0.000 1.082 81 A CA 0.319 52.368 52.037 0.019 0.000 0.765 81 A CB 0.197 19.209 19.000 0.020 0.000 1.019 81 A HN 0.754 nan 8.150 nan 0.000 0.507 82 S N 1.906 117.625 115.700 0.031 0.000 2.730 82 S HA 0.179 4.649 4.470 -0.000 0.000 0.244 82 S C -0.047 174.598 174.600 0.074 0.000 1.022 82 S CA -0.338 57.883 58.200 0.037 0.000 1.014 82 S CB -0.457 62.761 63.200 0.029 0.000 0.963 82 S HN 0.699 nan 8.310 nan 0.000 0.540 83 K N 1.608 122.060 120.400 0.086 0.000 4.856 83 K HA -0.179 4.141 4.320 -0.000 0.000 0.306 83 K C -0.095 176.581 176.600 0.126 0.000 0.895 83 K CA 0.783 57.150 56.287 0.134 0.000 0.963 83 K CB -1.833 30.817 32.500 0.249 0.000 1.737 83 K HN 0.519 nan 8.250 nan 0.000 0.424 84 A N 1.573 124.438 122.820 0.074 0.000 2.444 84 A HA 0.508 4.828 4.320 -0.000 0.000 0.287 84 A C 1.075 178.677 177.584 0.029 0.000 1.195 84 A CA 0.945 53.015 52.037 0.054 0.000 0.858 84 A CB 0.343 19.366 19.000 0.038 0.000 1.117 84 A HN 0.842 nan 8.150 nan 0.000 0.521 85 G N 0.658 109.470 108.800 0.020 0.000 2.704 85 G HA2 0.431 4.391 3.960 -0.000 0.000 0.118 85 G HA3 0.431 4.391 3.960 -0.000 0.000 0.118 85 G C -0.393 174.471 174.900 -0.059 0.000 1.197 85 G CA 0.425 45.501 45.100 -0.040 0.000 1.152 85 G HN 0.428 nan 8.290 nan 0.000 0.571 86 D N 0.409 120.719 120.400 -0.150 0.000 3.039 86 D HA -0.141 4.499 4.640 -0.000 0.000 0.222 86 D C 0.853 177.113 176.300 -0.067 0.000 1.179 86 D CA 1.689 55.611 54.000 -0.131 0.000 0.880 86 D CB -0.653 40.112 40.800 -0.058 0.000 1.115 86 D HN 0.753 nan 8.370 nan 0.000 0.416 87 E N -3.383 116.782 120.200 -0.059 0.000 3.673 87 E HA -0.261 4.089 4.350 -0.000 0.000 0.309 87 E C 0.954 177.543 176.600 -0.019 0.000 0.819 87 E CA 0.957 57.335 56.400 -0.037 0.000 1.111 87 E CB -1.440 28.237 29.700 -0.038 0.000 1.561 87 E HN 0.623 nan 8.360 nan 0.000 0.450 88 G N -0.551 108.243 108.800 -0.010 0.000 4.726 88 G HA2 0.072 4.032 3.960 -0.000 0.000 0.222 88 G HA3 0.072 4.032 3.960 -0.000 0.000 0.222 88 G C 0.147 175.055 174.900 0.013 0.000 0.744 88 G CA 0.289 45.390 45.100 0.001 0.000 1.166 88 G HN 0.086 nan 8.290 nan 0.000 0.755 89 K N -1.781 118.632 120.400 0.021 0.000 2.928 89 K HA 0.612 4.932 4.320 -0.000 0.000 0.279 89 K C -1.316 175.316 176.600 0.054 0.000 2.573 89 K CA -0.035 56.274 56.287 0.036 0.000 1.413 89 K CB 0.408 32.932 32.500 0.040 0.000 2.824 89 K HN 0.229 nan 8.250 nan 0.000 0.352 90 L N -0.391 120.880 121.223 0.080 0.000 2.947 90 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 90 L C -1.380 175.629 176.870 0.232 0.000 1.004 90 L CA -0.398 54.514 54.840 0.119 0.000 0.937 90 L CB 1.767 43.881 42.059 0.091 0.000 1.496 90 L HN 0.408 nan 8.230 nan 0.000 0.409 91 F N 0.151 120.104 119.950 0.006 0.000 2.781 91 F HA 0.607 5.134 4.527 -0.000 0.000 0.322 91 F C 0.600 176.402 175.800 0.003 0.000 1.108 91 F CA 0.102 58.105 58.000 0.004 0.000 1.179 91 F CB 1.210 40.212 39.000 0.004 0.000 1.072 91 F HN 0.507 nan 8.300 nan 0.000 0.545 92 G N -0.114 108.727 108.800 0.069 0.000 2.537 92 G HA2 0.418 4.378 3.960 -0.000 0.000 0.308 92 G HA3 0.418 4.378 3.960 -0.000 0.000 0.308 92 G C -1.185 173.706 174.900 -0.015 0.000 1.237 92 G CA -0.584 44.512 45.100 -0.007 0.000 0.968 92 G HN -0.001 nan 8.290 nan 0.000 0.481 93 S N 0.355 116.035 115.700 -0.034 0.000 2.499 93 S HA 0.461 4.931 4.470 -0.000 0.000 0.275 93 S C -0.250 174.333 174.600 -0.028 0.000 1.257 93 S CA -0.273 57.908 58.200 -0.032 0.000 1.050 93 S CB 0.665 63.841 63.200 -0.040 0.000 0.937 93 S HN 0.343 nan 8.310 nan 0.000 0.490 94 I N 3.320 123.875 120.570 -0.025 0.000 2.493 94 I HA 0.442 4.612 4.170 -0.000 0.000 0.279 94 I C 0.765 176.858 176.117 -0.039 0.000 1.045 94 I CA 0.028 61.301 61.300 -0.046 0.000 1.106 94 I CB 0.796 38.773 38.000 -0.039 0.000 1.216 94 I HN 0.873 nan 8.210 nan 0.000 0.459 95 G N 4.091 112.862 108.800 -0.048 0.000 3.302 95 G HA2 0.061 4.021 3.960 -0.000 0.000 0.137 95 G HA3 0.061 4.021 3.960 -0.000 0.000 0.137 95 G C 0.505 175.386 174.900 -0.031 0.000 1.353 95 G CA 0.790 45.872 45.100 -0.030 0.000 0.965 95 G HN 0.376 nan 8.290 nan 0.000 0.564 96 T N -1.584 112.954 114.554 -0.026 0.000 3.092 96 T HA 0.200 4.550 4.350 -0.000 0.000 0.273 96 T C 1.608 176.298 174.700 -0.016 0.000 0.898 96 T CA 0.539 62.627 62.100 -0.020 0.000 0.868 96 T CB 0.948 69.807 68.868 -0.014 0.000 1.228 96 T HN 0.291 nan 8.240 nan 0.000 0.555 97 R N 2.049 122.537 120.500 -0.019 0.000 2.189 97 R HA 0.229 4.569 4.340 -0.000 0.000 0.203 97 R C 0.667 176.957 176.300 -0.017 0.000 1.012 97 R CA 1.100 57.191 56.100 -0.015 0.000 1.015 97 R CB -0.522 29.768 30.300 -0.018 0.000 0.938 97 R HN 0.135 nan 8.270 nan 0.000 0.472 98 D N -0.338 120.044 120.400 -0.030 0.000 2.328 98 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 98 D C 0.917 177.191 176.300 -0.042 0.000 1.072 98 D CA 0.305 54.283 54.000 -0.036 0.000 0.850 98 D CB 0.421 41.192 40.800 -0.048 0.000 0.922 98 D HN 0.249 nan 8.370 nan 0.000 0.516 99 I N -0.610 119.944 120.570 -0.027 0.000 3.039 99 I HA 0.166 4.336 4.170 -0.000 0.000 0.270 99 I C 1.727 177.878 176.117 0.056 0.000 1.150 99 I CA 0.429 61.726 61.300 -0.005 0.000 1.448 99 I CB -0.309 37.687 38.000 -0.008 0.000 1.197 99 I HN -0.085 nan 8.210 nan 0.000 0.450 100 A N -0.247 122.604 122.820 0.050 0.000 2.390 100 A HA 0.073 4.393 4.320 -0.000 0.000 0.232 100 A C 0.990 178.610 177.584 0.060 0.000 1.233 100 A CA 0.260 52.346 52.037 0.083 0.000 0.907 100 A CB -0.186 18.849 19.000 0.060 0.000 0.967 100 A HN 0.244 nan 8.150 nan 0.000 0.512 101 D N -0.652 119.768 120.400 0.033 0.000 2.525 101 D HA 0.459 5.099 4.640 -0.000 0.000 0.229 101 D C 1.075 177.385 176.300 0.016 0.000 1.202 101 D CA 0.708 54.721 54.000 0.022 0.000 0.828 101 D CB 0.286 41.092 40.800 0.009 0.000 1.008 101 D HN 0.218 nan 8.370 nan 0.000 0.493 102 A N -0.454 122.379 122.820 0.022 0.000 2.303 102 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 102 A C 1.900 179.488 177.584 0.007 0.000 1.205 102 A CA 0.514 52.557 52.037 0.011 0.000 0.875 102 A CB -0.058 18.948 19.000 0.009 0.000 0.910 102 A HN 0.231 nan 8.150 nan 0.000 0.501 103 V N -3.500 116.423 119.914 0.015 0.000 2.878 103 V HA 0.049 4.169 4.120 -0.000 0.000 0.250 103 V C 1.518 177.614 176.094 0.003 0.000 1.075 103 V CA 1.747 64.048 62.300 0.003 0.000 1.096 103 V CB -1.110 30.721 31.823 0.013 0.000 0.724 103 V HN 0.309 nan 8.190 nan 0.000 0.467 104 T N 1.426 115.986 114.554 0.010 0.000 4.309 104 T HA 0.572 4.922 4.350 -0.000 0.000 0.242 104 T C 0.861 175.563 174.700 0.003 0.000 1.142 104 T CA 0.587 62.691 62.100 0.007 0.000 1.042 104 T CB -0.475 68.400 68.868 0.011 0.000 1.366 104 T HN 0.694 nan 8.240 nan 0.000 0.942 105 A N 0.828 123.648 122.820 -0.000 0.000 2.431 105 A HA 0.770 5.090 4.320 -0.000 0.000 0.239 105 A C 1.753 179.335 177.584 -0.002 0.000 1.230 105 A CA 0.374 52.410 52.037 -0.001 0.000 0.928 105 A CB 0.184 19.182 19.000 -0.003 0.000 1.006 105 A HN 0.732 nan 8.150 nan 0.000 0.520 106 A N -2.548 120.270 122.820 -0.003 0.000 2.167 106 A HA 0.518 4.838 4.320 -0.000 0.000 0.184 106 A C 1.263 178.846 177.584 -0.002 0.000 1.675 106 A CA 1.065 53.101 52.037 -0.003 0.000 1.215 106 A CB 0.152 19.148 19.000 -0.005 0.000 1.427 106 A HN 1.634 nan 8.150 nan 0.000 0.457 107 G N -0.567 108.233 108.800 -0.000 0.000 2.456 107 G HA2 0.280 4.240 3.960 -0.000 0.000 0.208 107 G HA3 0.280 4.240 3.960 -0.000 0.000 0.208 107 G C -0.093 174.808 174.900 0.002 0.000 1.004 107 G CA 0.214 45.315 45.100 0.001 0.000 0.791 107 G HN 1.577 nan 8.290 nan 0.000 0.537 108 V N -1.727 118.188 119.914 0.002 0.000 2.555 108 V HA 0.972 5.092 4.120 -0.000 0.000 0.302 108 V C -0.492 175.608 176.094 0.011 0.000 1.038 108 V CA -1.102 61.200 62.300 0.004 0.000 0.887 108 V CB 1.702 33.523 31.823 -0.004 0.000 0.991 108 V HN 0.295 nan 8.190 nan 0.000 0.434 109 E N 2.672 122.885 120.200 0.022 0.000 2.408 109 E HA 0.838 5.188 4.350 -0.000 0.000 0.275 109 E C -0.968 175.668 176.600 0.060 0.000 0.935 109 E CA -0.834 55.587 56.400 0.035 0.000 0.775 109 E CB 2.848 32.565 29.700 0.028 0.000 1.277 109 E HN 0.885 nan 8.360 nan 0.000 0.455 110 V N -2.805 117.160 119.914 0.084 0.000 3.089 110 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 110 V C -0.907 175.238 176.094 0.086 0.000 1.433 110 V CA -0.753 61.617 62.300 0.116 0.000 1.025 110 V CB 0.886 32.855 31.823 0.244 0.000 1.077 110 V HN 0.834 nan 8.190 nan 0.000 0.478 111 A N -0.077 122.787 122.820 0.073 0.000 2.347 111 A HA 0.881 5.201 4.320 -0.000 0.000 0.301 111 A C 0.308 177.894 177.584 0.003 0.000 1.163 111 A CA -0.021 52.032 52.037 0.026 0.000 0.860 111 A CB 1.621 20.623 19.000 0.004 0.000 1.367 111 A HN 1.255 nan 8.150 nan 0.000 0.461 112 K N -1.067 119.325 120.400 -0.014 0.000 2.353 112 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 112 K C 0.912 177.481 176.600 -0.052 0.000 1.031 112 K CA 1.406 57.679 56.287 -0.024 0.000 1.079 112 K CB 0.121 32.615 32.500 -0.010 0.000 0.857 112 K HN 0.459 nan 8.250 nan 0.000 0.535 113 S N 0.125 115.790 115.700 -0.059 0.000 2.603 113 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 113 S C 1.033 175.574 174.600 -0.099 0.000 0.967 113 S CA 0.048 58.212 58.200 -0.061 0.000 0.920 113 S CB -0.230 62.946 63.200 -0.041 0.000 0.773 113 S HN 0.461 nan 8.310 nan 0.000 0.529 114 E N 1.271 121.365 120.200 -0.176 0.000 2.276 114 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 114 E C 1.004 177.444 176.600 -0.267 0.000 0.983 114 E CA 0.271 56.491 56.400 -0.300 0.000 0.861 114 E CB 0.054 29.373 29.700 -0.634 0.000 0.817 114 E HN 0.602 nan 8.360 nan 0.000 0.485 115 V N 0.133 119.939 119.914 -0.180 0.000 3.681 115 V HA 0.082 4.202 4.120 -0.000 0.000 0.298 115 V C 0.983 177.057 176.094 -0.032 0.000 1.097 115 V CA 0.016 62.269 62.300 -0.077 0.000 1.125 115 V CB 0.801 32.617 31.823 -0.012 0.000 1.140 115 V HN 0.183 nan 8.190 nan 0.000 0.476 116 R N -0.786 119.718 120.500 0.007 0.000 2.471 116 R HA 0.373 4.713 4.340 -0.000 0.000 0.326 116 R C -0.194 176.110 176.300 0.008 0.000 0.875 116 R CA -0.474 55.627 56.100 0.001 0.000 1.102 116 R CB 0.052 30.350 30.300 -0.003 0.000 1.749 116 R HN 0.780 nan 8.270 nan 0.000 0.487 117 L N 2.744 123.988 121.223 0.035 0.000 2.543 117 L HA 0.027 4.367 4.340 -0.000 0.000 0.285 117 L C -1.262 175.622 176.870 0.023 0.000 1.236 117 L CA -0.803 54.067 54.840 0.050 0.000 0.871 117 L CB 0.529 42.646 42.059 0.096 0.000 1.121 117 L HN 0.136 nan 8.230 nan 0.000 0.501 118 P HA -0.007 nan 4.420 nan 0.000 0.207 118 P C -0.312 176.994 177.300 0.009 0.000 1.212 118 P CA 0.326 63.427 63.100 0.001 0.000 0.914 118 P CB 0.127 31.822 31.700 -0.009 0.000 0.750 119 N N -0.362 118.346 118.700 0.014 0.000 2.498 119 N HA 0.349 5.089 4.740 -0.000 0.000 0.287 119 N C 0.040 175.569 175.510 0.031 0.000 1.097 119 N CA -0.353 52.707 53.050 0.017 0.000 0.973 119 N CB 0.385 38.879 38.487 0.011 0.000 1.153 119 N HN 0.068 nan 8.380 nan 0.000 0.472 120 G N 2.015 110.830 108.800 0.026 0.000 2.178 120 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.276 120 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.276 120 G C 0.013 174.941 174.900 0.046 0.000 1.038 120 G CA -0.298 44.820 45.100 0.030 0.000 1.177 120 G HN 0.539 nan 8.290 nan 0.000 0.396 121 V N 4.783 124.741 119.914 0.072 0.000 2.479 121 V HA -0.085 4.035 4.120 -0.000 0.000 0.284 121 V C 0.968 177.110 176.094 0.081 0.000 0.981 121 V CA 0.000 62.371 62.300 0.118 0.000 1.139 121 V CB -0.828 31.120 31.823 0.209 0.000 0.947 121 V HN 0.488 nan 8.190 nan 0.000 0.468 122 L N 5.652 126.916 121.223 0.068 0.000 2.482 122 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 122 L C 0.926 177.833 176.870 0.062 0.000 1.228 122 L CA 0.148 55.019 54.840 0.051 0.000 0.827 122 L CB -0.156 41.926 42.059 0.038 0.000 1.099 122 L HN 0.461 nan 8.230 nan 0.000 0.494 123 R N 0.321 120.851 120.500 0.050 0.000 2.325 123 R HA 0.352 4.692 4.340 -0.000 0.000 0.323 123 R C -0.728 175.605 176.300 0.055 0.000 1.177 123 R CA 0.034 56.167 56.100 0.054 0.000 1.018 123 R CB -0.088 30.242 30.300 0.051 0.000 1.070 123 R HN 0.570 nan 8.270 nan 0.000 0.495 124 T N 0.478 115.072 114.554 0.066 0.000 2.886 124 T HA 0.053 4.403 4.350 -0.000 0.000 0.292 124 T C 0.662 175.400 174.700 0.064 0.000 1.012 124 T CA -0.516 61.619 62.100 0.057 0.000 0.982 124 T CB 1.923 70.820 68.868 0.048 0.000 1.018 124 T HN 0.351 nan 8.240 nan 0.000 0.451 125 T N 2.724 117.308 114.554 0.050 0.000 3.496 125 T HA 0.236 4.586 4.350 -0.000 0.000 0.253 125 T C 1.065 175.794 174.700 0.047 0.000 1.134 125 T CA 0.155 62.284 62.100 0.048 0.000 0.993 125 T CB -0.978 67.913 68.868 0.037 0.000 1.018 125 T HN 0.692 nan 8.240 nan 0.000 0.571 126 G N 0.272 109.104 108.800 0.054 0.000 2.616 126 G HA2 0.265 4.225 3.960 -0.000 0.000 0.268 126 G HA3 0.265 4.225 3.960 -0.000 0.000 0.268 126 G C -0.467 174.470 174.900 0.061 0.000 1.213 126 G CA -0.674 44.452 45.100 0.044 0.000 0.926 126 G HN 0.507 nan 8.290 nan 0.000 0.523 127 E N -0.016 120.210 120.200 0.043 0.000 1.892 127 E HA 0.040 4.390 4.350 -0.000 0.000 0.271 127 E C 0.315 176.957 176.600 0.070 0.000 1.146 127 E CA -0.439 55.994 56.400 0.055 0.000 1.096 127 E CB -0.480 29.239 29.700 0.031 0.000 1.155 127 E HN 0.514 nan 8.360 nan 0.000 0.458 128 H N 2.519 121.597 119.070 0.014 0.000 3.119 128 H HA -0.069 4.487 4.556 -0.000 0.000 0.334 128 H C -0.407 174.931 175.328 0.017 0.000 1.042 128 H CA 1.169 57.227 56.048 0.016 0.000 1.354 128 H CB 0.672 30.446 29.762 0.020 0.000 1.285 128 H HN 0.558 nan 8.280 nan 0.000 0.601 129 E N 3.372 123.523 120.200 -0.081 0.000 2.145 129 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 129 E C -0.682 176.007 176.600 0.147 0.000 0.906 129 E CA -0.742 55.678 56.400 0.033 0.000 0.761 129 E CB 1.789 31.463 29.700 -0.043 0.000 1.116 129 E HN 0.244 nan 8.360 nan 0.000 0.408 130 V N 1.791 121.815 119.914 0.183 0.000 2.966 130 V HA 0.391 4.511 4.120 -0.000 0.000 0.317 130 V C 0.118 176.303 176.094 0.152 0.000 1.070 130 V CA -0.667 61.752 62.300 0.197 0.000 1.008 130 V CB 1.802 33.742 31.823 0.195 0.000 1.070 130 V HN 0.757 nan 8.190 nan 0.000 0.457 131 S N 1.266 117.069 115.700 0.171 0.000 2.312 131 S HA 0.443 4.913 4.470 -0.000 0.000 0.173 131 S C -0.847 173.893 174.600 0.232 0.000 1.488 131 S CA -0.418 57.878 58.200 0.160 0.000 1.239 131 S CB -0.030 63.210 63.200 0.067 0.000 1.215 131 S HN 0.361 nan 8.310 nan 0.000 0.438 132 F N 3.100 123.101 119.950 0.086 0.000 2.590 132 F HA 0.165 4.692 4.527 -0.000 0.000 0.389 132 F C 1.036 176.929 175.800 0.154 0.000 1.049 132 F CA 0.708 58.766 58.000 0.097 0.000 1.199 132 F CB 0.591 39.639 39.000 0.081 0.000 1.058 132 F HN 0.668 nan 8.300 nan 0.000 0.556 133 Q N 5.886 125.696 119.800 0.017 0.000 2.674 133 Q HA 0.228 4.568 4.340 -0.000 0.000 0.249 133 Q C -0.236 175.764 176.000 0.000 0.000 1.011 133 Q CA -0.157 55.720 55.803 0.122 0.000 0.734 133 Q CB 1.357 30.178 28.738 0.139 0.000 1.201 133 Q HN 0.722 nan 8.270 nan 0.000 0.498 134 V N 3.440 123.373 119.914 0.032 0.000 2.649 134 V HA 0.111 4.231 4.120 -0.000 0.000 0.248 134 V C 0.332 176.550 176.094 0.206 0.000 1.054 134 V CA 1.386 63.709 62.300 0.039 0.000 1.073 134 V CB 0.063 31.918 31.823 0.053 0.000 0.699 134 V HN 0.745 nan 8.190 nan 0.000 0.463 135 H N -2.363 116.692 119.070 -0.024 0.000 3.161 135 H HA 0.284 4.840 4.556 -0.000 0.000 0.285 135 H C 0.520 175.823 175.328 -0.042 0.000 1.588 135 H CA -0.081 55.947 56.048 -0.034 0.000 1.218 135 H CB 1.630 31.361 29.762 -0.052 0.000 1.841 135 H HN -0.004 nan 8.280 nan 0.000 0.623 136 S N 0.017 115.711 115.700 -0.010 0.000 2.603 136 S HA -0.048 4.422 4.470 -0.000 0.000 0.220 136 S C 1.069 175.563 174.600 -0.177 0.000 0.967 136 S CA 0.717 58.900 58.200 -0.028 0.000 0.920 136 S CB 0.188 63.372 63.200 -0.026 0.000 0.773 136 S HN 0.409 nan 8.310 nan 0.000 0.529 137 E N 0.933 120.964 120.200 -0.281 0.000 2.307 137 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 137 E C 0.395 176.559 176.600 -0.728 0.000 0.967 137 E CA 0.125 56.286 56.400 -0.398 0.000 1.042 137 E CB 0.241 29.842 29.700 -0.164 0.000 1.126 137 E HN 0.213 nan 8.360 nan 0.000 0.484 138 V N 1.098 120.751 119.914 -0.436 0.000 2.439 138 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 138 V C -0.678 175.258 176.094 -0.263 0.000 1.040 138 V CA -0.130 61.994 62.300 -0.294 0.000 1.002 138 V CB -0.347 31.425 31.823 -0.084 0.000 1.000 138 V HN 0.135 nan 8.190 nan 0.000 0.477 139 F N 4.751 124.743 119.950 0.069 0.000 2.403 139 F HA 0.814 5.341 4.527 -0.000 0.000 0.355 139 F C 0.678 176.523 175.800 0.076 0.000 1.119 139 F CA -0.329 57.715 58.000 0.074 0.000 1.007 139 F CB 1.696 40.728 39.000 0.054 0.000 1.194 139 F HN 0.873 nan 8.300 nan 0.000 0.443 140 A N 3.122 126.118 122.820 0.293 0.000 2.452 140 A HA 0.935 5.255 4.320 -0.000 0.000 0.285 140 A C -0.971 176.704 177.584 0.152 0.000 1.209 140 A CA -0.881 51.264 52.037 0.181 0.000 0.940 140 A CB 1.095 20.181 19.000 0.142 0.000 1.440 140 A HN 0.636 nan 8.150 nan 0.000 0.480 141 K N 0.124 120.577 120.400 0.088 0.000 2.723 141 K HA 0.486 4.806 4.320 -0.000 0.000 0.229 141 K C -1.268 175.352 176.600 0.034 0.000 1.022 141 K CA -0.159 56.168 56.287 0.067 0.000 1.045 141 K CB 1.297 33.825 32.500 0.047 0.000 1.227 141 K HN 0.327 nan 8.250 nan 0.000 0.516 142 V N 3.087 123.031 119.914 0.049 0.000 2.732 142 V HA 0.404 4.524 4.120 -0.000 0.000 0.297 142 V C 0.280 176.398 176.094 0.039 0.000 1.060 142 V CA -0.698 61.607 62.300 0.009 0.000 1.038 142 V CB 1.164 33.002 31.823 0.025 0.000 1.003 142 V HN 0.736 nan 8.190 nan 0.000 0.481 143 I N 4.271 124.852 120.570 0.018 0.000 2.447 143 I HA 0.762 4.932 4.170 -0.000 0.000 0.287 143 I C -0.853 175.285 176.117 0.035 0.000 1.023 143 I CA -0.154 61.168 61.300 0.037 0.000 1.083 143 I CB 1.563 39.575 38.000 0.021 0.000 1.245 143 I HN 0.391 nan 8.210 nan 0.000 0.434 144 V N 5.228 125.180 119.914 0.063 0.000 3.156 144 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 144 V C -0.608 175.525 176.094 0.065 0.000 1.208 144 V CA -0.781 61.546 62.300 0.046 0.000 1.063 144 V CB 2.289 34.126 31.823 0.024 0.000 1.098 144 V HN 0.889 nan 8.190 nan 0.000 0.452 145 N N -1.556 117.172 118.700 0.046 0.000 3.204 145 N HA 0.783 5.523 4.740 -0.000 0.000 0.285 145 N C -1.820 173.716 175.510 0.044 0.000 1.536 145 N CA -0.437 52.645 53.050 0.054 0.000 0.832 145 N CB 2.070 40.580 38.487 0.038 0.000 1.645 145 N HN 0.431 nan 8.380 nan 0.000 0.586 146 V N 1.165 121.106 119.914 0.046 0.000 2.524 146 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 146 V C -0.517 175.598 176.094 0.036 0.000 1.035 146 V CA -0.639 61.685 62.300 0.041 0.000 0.867 146 V CB 1.417 33.271 31.823 0.051 0.000 1.004 146 V HN 0.454 nan 8.190 nan 0.000 0.426 147 V N 2.399 122.333 119.914 0.033 0.000 3.302 147 V HA 0.852 4.972 4.120 -0.000 0.000 0.316 147 V C 0.573 176.687 176.094 0.033 0.000 1.111 147 V CA -0.716 61.601 62.300 0.029 0.000 1.029 147 V CB 1.790 33.628 31.823 0.025 0.000 1.170 147 V HN 0.939 nan 8.190 nan 0.000 0.452 148 A N 1.425 124.262 122.820 0.027 0.000 2.654 148 A HA 0.664 4.984 4.320 -0.000 0.000 0.345 148 A C -0.068 177.532 177.584 0.027 0.000 1.368 148 A CA -0.418 51.635 52.037 0.027 0.000 0.895 148 A CB -0.249 18.762 19.000 0.018 0.000 1.143 148 A HN 0.965 nan 8.150 nan 0.000 0.490 149 E N 0.000 120.222 120.200 0.037 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.422 56.400 0.037 0.000 0.976 149 E CB 0.000 29.720 29.700 0.034 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440