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 3lfh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEKFVLIIT HGDFGKGLLS GAEVIIGKQE NVHTVGLNLG DNIEVVRKEV DATA SEQUENCE EKIIKEKLQE DKEIIIVVDL FGGSPFNIAL SMMKEYDVKV ITGINMPMLV DATA SEQUENCE ELLTSINVYD TTELLENISK IGKDGIKVIE KSSLKMLEHH HHHH 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.494 121.906 120.400 0.021 0.000 2.380 2 K HA 0.163 4.483 4.320 -0.001 0.000 0.267 2 K C -0.149 176.469 176.600 0.030 0.000 0.990 2 K CA 0.102 56.403 56.287 0.023 0.000 0.946 2 K CB 0.546 33.063 32.500 0.027 0.000 0.937 2 K HN 0.510 nan 8.250 nan 0.000 0.491 3 E N 1.923 122.142 120.200 0.031 0.000 2.404 3 E HA 0.002 4.352 4.350 -0.001 0.000 0.261 3 E C -0.493 176.146 176.600 0.064 0.000 1.074 3 E CA 0.399 56.824 56.400 0.043 0.000 0.917 3 E CB 0.779 30.504 29.700 0.042 0.000 0.965 3 E HN 0.244 nan 8.360 nan 0.000 0.433 4 K N 1.694 122.139 120.400 0.075 0.000 2.156 4 K HA 0.417 4.736 4.320 -0.001 0.000 0.254 4 K C -0.947 175.745 176.600 0.154 0.000 0.950 4 K CA -0.688 55.656 56.287 0.096 0.000 0.849 4 K CB 1.302 33.840 32.500 0.063 0.000 1.100 4 K HN 0.323 nan 8.250 nan 0.000 0.434 5 F N 1.753 121.706 119.950 0.004 0.000 2.529 5 F HA 0.380 4.907 4.527 -0.001 0.000 0.320 5 F C -1.221 174.583 175.800 0.007 0.000 1.118 5 F CA -0.858 57.144 58.000 0.002 0.000 0.915 5 F CB 1.269 40.263 39.000 -0.010 0.000 1.161 5 F HN 0.124 nan 8.300 nan 0.000 0.445 6 V N 7.274 126.776 119.914 -0.686 0.000 2.370 6 V HA 0.418 4.537 4.120 -0.001 0.000 0.283 6 V C -0.907 174.712 176.094 -0.791 0.000 1.023 6 V CA -0.706 61.281 62.300 -0.521 0.000 0.857 6 V CB 1.315 32.965 31.823 -0.288 0.000 0.985 6 V HN 0.674 nan 8.190 nan 0.000 0.443 7 L N 7.337 128.291 121.223 -0.448 0.000 2.305 7 L HA 0.638 4.978 4.340 -0.001 0.000 0.284 7 L C -0.518 176.269 176.870 -0.139 0.000 1.013 7 L CA 0.126 54.816 54.840 -0.249 0.000 0.819 7 L CB 1.147 43.225 42.059 0.033 0.000 1.227 7 L HN 0.534 nan 8.230 nan 0.000 0.417 8 I N 6.604 127.084 120.570 -0.150 0.000 2.321 8 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 8 I C -0.513 175.538 176.117 -0.111 0.000 0.998 8 I CA -0.333 60.883 61.300 -0.140 0.000 1.227 8 I CB 1.102 38.984 38.000 -0.197 0.000 1.368 8 I HN 0.480 nan 8.210 nan 0.000 0.466 9 I N 6.108 126.636 120.570 -0.070 0.000 2.418 9 I HA 0.495 4.665 4.170 -0.001 0.000 0.287 9 I C -0.011 176.084 176.117 -0.037 0.000 1.008 9 I CA -0.279 60.990 61.300 -0.052 0.000 1.104 9 I CB 2.022 40.006 38.000 -0.027 0.000 1.264 9 I HN 0.621 nan 8.210 nan 0.000 0.438 10 T N 0.371 114.901 114.554 -0.040 0.000 2.787 10 T HA 0.454 4.804 4.350 -0.001 0.000 0.297 10 T C -0.639 174.059 174.700 -0.003 0.000 1.221 10 T CA -0.955 61.171 62.100 0.043 0.000 1.006 10 T CB 1.247 70.193 68.868 0.131 0.000 1.328 10 T HN 0.449 nan 8.240 nan 0.000 0.509 11 H N 0.256 119.405 119.070 0.132 0.000 2.764 11 H HA 0.520 5.076 4.556 -0.001 0.000 0.341 11 H C 1.571 176.962 175.328 0.106 0.000 1.072 11 H CA 1.559 57.665 56.048 0.097 0.000 1.444 11 H CB 0.163 29.972 29.762 0.078 0.000 1.458 11 H HN 1.240 nan 8.280 nan 0.000 0.572 12 G N 2.830 111.731 108.800 0.168 0.000 2.594 12 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.297 12 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.297 12 G C 0.392 175.356 174.900 0.106 0.000 1.273 12 G CA 0.483 45.654 45.100 0.119 0.000 0.974 12 G HN 0.704 nan 8.290 nan 0.000 0.552 13 D N 0.316 120.780 120.400 0.107 0.000 2.370 13 D HA 0.233 4.873 4.640 -0.001 0.000 0.230 13 D C 1.576 177.964 176.300 0.146 0.000 1.143 13 D CA 0.029 54.081 54.000 0.086 0.000 0.834 13 D CB -0.061 40.776 40.800 0.062 0.000 0.944 13 D HN 0.279 nan 8.370 nan 0.000 0.504 14 F N 1.706 121.665 119.950 0.014 0.000 2.075 14 F HA -0.023 4.503 4.527 -0.001 0.000 0.297 14 F C 2.140 177.938 175.800 -0.003 0.000 1.113 14 F CA 1.616 59.624 58.000 0.013 0.000 1.218 14 F CB -0.683 38.338 39.000 0.034 0.000 0.984 14 F HN 0.028 nan 8.300 nan 0.000 0.472 15 G N 0.339 108.970 108.800 -0.282 0.000 2.421 15 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.216 15 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.216 15 G C 1.844 176.597 174.900 -0.245 0.000 1.171 15 G CA 0.883 45.739 45.100 -0.406 0.000 0.775 15 G HN 0.414 nan 8.290 nan 0.000 0.543 16 K N 0.275 120.594 120.400 -0.137 0.000 2.044 16 K HA -0.088 4.231 4.320 -0.001 0.000 0.210 16 K C 2.615 179.179 176.600 -0.060 0.000 1.049 16 K CA 1.660 57.892 56.287 -0.093 0.000 0.927 16 K CB -0.652 31.815 32.500 -0.054 0.000 0.713 16 K HN 0.253 nan 8.250 nan 0.000 0.443 17 G N 1.254 110.046 108.800 -0.014 0.000 2.421 17 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 17 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 17 G C 1.399 176.305 174.900 0.009 0.000 1.143 17 G CA 0.576 45.692 45.100 0.026 0.000 0.784 17 G HN 0.301 nan 8.290 nan 0.000 0.541 18 L N 0.313 121.502 121.223 -0.058 0.000 2.017 18 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 18 L C 2.517 179.335 176.870 -0.087 0.000 1.073 18 L CA 1.676 56.458 54.840 -0.097 0.000 0.745 18 L CB -0.643 41.198 42.059 -0.363 0.000 0.894 18 L HN 0.192 nan 8.230 nan 0.000 0.432 19 L N -0.843 120.310 121.223 -0.116 0.000 2.017 19 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 19 L C 2.762 179.602 176.870 -0.049 0.000 1.073 19 L CA 2.144 56.932 54.840 -0.088 0.000 0.745 19 L CB -1.125 40.872 42.059 -0.104 0.000 0.894 19 L HN 0.545 nan 8.230 nan 0.000 0.432 20 S N -0.461 115.216 115.700 -0.038 0.000 2.365 20 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 20 S C 2.129 176.724 174.600 -0.008 0.000 1.039 20 S CA 1.667 59.857 58.200 -0.017 0.000 1.033 20 S CB -1.187 62.009 63.200 -0.008 0.000 0.887 20 S HN 0.634 nan 8.310 nan 0.000 0.447 21 G N 0.767 109.565 108.800 -0.002 0.000 2.421 21 G HA2 0.022 3.982 3.960 -0.001 0.000 0.216 21 G HA3 0.022 3.982 3.960 -0.001 0.000 0.216 21 G C 1.792 176.694 174.900 0.002 0.000 1.171 21 G CA 1.011 46.116 45.100 0.008 0.000 0.775 21 G HN 0.820 nan 8.290 nan 0.000 0.543 22 A N 0.906 123.721 122.820 -0.008 0.000 1.940 22 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 22 A C 2.145 179.724 177.584 -0.009 0.000 1.176 22 A CA 1.940 53.971 52.037 -0.010 0.000 0.631 22 A CB -0.385 18.601 19.000 -0.024 0.000 0.814 22 A HN 0.486 nan 8.150 nan 0.000 0.446 23 E N -0.376 119.817 120.200 -0.011 0.000 2.274 23 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 23 E C 1.801 178.399 176.600 -0.002 0.000 0.996 23 E CA 0.766 57.161 56.400 -0.008 0.000 0.840 23 E CB -0.178 29.516 29.700 -0.010 0.000 0.772 23 E HN 0.429 nan 8.360 nan 0.000 0.491 24 V N 1.313 121.227 119.914 -0.000 0.000 2.343 24 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 24 V C 2.109 178.205 176.094 0.003 0.000 1.051 24 V CA 1.567 63.868 62.300 0.003 0.000 1.036 24 V CB -0.315 31.511 31.823 0.005 0.000 0.654 24 V HN 0.285 nan 8.190 nan 0.000 0.451 25 I N -0.048 120.524 120.570 0.003 0.000 2.277 25 I HA -0.076 4.093 4.170 -0.001 0.000 0.243 25 I C 1.891 178.010 176.117 0.003 0.000 1.094 25 I CA 1.723 63.025 61.300 0.004 0.000 1.393 25 I CB -0.047 37.955 38.000 0.005 0.000 1.078 25 I HN 0.344 nan 8.210 nan 0.000 0.417 26 I N -1.825 118.746 120.570 0.001 0.000 4.081 26 I HA 0.545 4.715 4.170 -0.001 0.000 0.333 26 I C 0.686 176.803 176.117 0.000 0.000 1.413 26 I CA -0.321 60.980 61.300 0.001 0.000 1.110 26 I CB 0.038 38.038 38.000 0.000 0.000 1.082 26 I HN 0.168 nan 8.210 nan 0.000 0.402 27 G N 2.511 111.311 108.800 0.000 0.000 2.781 27 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.683 27 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.683 27 G C -0.516 174.383 174.900 -0.001 0.000 1.390 27 G CA -0.344 44.757 45.100 0.000 0.000 0.850 27 G HN 0.563 nan 8.290 nan 0.000 0.557 28 K N 0.776 121.176 120.400 0.000 0.000 2.511 28 K HA 0.292 4.611 4.320 -0.001 0.000 0.280 28 K C 0.693 177.293 176.600 0.001 0.000 1.008 28 K CA 0.701 56.988 56.287 0.001 0.000 1.050 28 K CB 0.351 32.853 32.500 0.004 0.000 0.889 28 K HN 0.540 nan 8.250 nan 0.000 0.484 29 Q N 2.664 122.464 119.800 -0.001 0.000 2.297 29 Q HA 0.363 4.702 4.340 -0.001 0.000 0.269 29 Q C -0.552 175.454 176.000 0.010 0.000 1.051 29 Q CA -0.645 55.158 55.803 -0.000 0.000 0.869 29 Q CB 1.749 30.480 28.738 -0.012 0.000 1.346 29 Q HN 0.680 nan 8.270 nan 0.000 0.457 30 E N 0.689 120.899 120.200 0.018 0.000 2.264 30 E HA 0.332 4.682 4.350 -0.001 0.000 0.260 30 E C -0.422 176.208 176.600 0.050 0.000 0.961 30 E CA -0.795 55.627 56.400 0.038 0.000 0.834 30 E CB 0.889 30.613 29.700 0.040 0.000 1.230 30 E HN 0.453 nan 8.360 nan 0.000 0.412 31 N N -0.727 118.037 118.700 0.107 0.000 2.747 31 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 31 N C -1.310 174.192 175.510 -0.014 0.000 1.107 31 N CA 0.669 53.833 53.050 0.190 0.000 0.707 31 N CB -1.239 37.352 38.487 0.174 0.000 1.054 31 N HN 0.145 nan 8.380 nan 0.000 0.555 32 V N 0.274 120.157 119.914 -0.052 0.000 2.531 32 V HA 0.437 4.556 4.120 -0.001 0.000 0.301 32 V C -0.041 176.012 176.094 -0.068 0.000 1.034 32 V CA -0.759 61.416 62.300 -0.209 0.000 0.865 32 V CB 2.305 34.042 31.823 -0.143 0.000 0.995 32 V HN 0.343 nan 8.190 nan 0.000 0.424 33 H N 2.233 121.145 119.070 -0.264 0.000 2.690 33 H HA 0.804 5.359 4.556 -0.001 0.000 0.368 33 H C -0.278 174.995 175.328 -0.093 0.000 1.150 33 H CA 0.001 56.014 56.048 -0.059 0.000 1.174 33 H CB 2.178 32.041 29.762 0.169 0.000 1.684 33 H HN 0.816 nan 8.280 nan 0.000 0.538 34 T N 1.570 115.709 114.554 -0.691 0.000 2.863 34 T HA 0.660 5.010 4.350 -0.001 0.000 0.285 34 T C -1.187 173.226 174.700 -0.478 0.000 1.009 34 T CA -0.817 61.017 62.100 -0.443 0.000 0.989 34 T CB 1.228 69.926 68.868 -0.284 0.000 1.004 34 T HN 0.322 nan 8.240 nan 0.000 0.455 35 V N 1.892 121.676 119.914 -0.216 0.000 2.577 35 V HA 0.793 4.912 4.120 -0.001 0.000 0.303 35 V C 0.538 176.586 176.094 -0.077 0.000 1.042 35 V CA -0.630 61.607 62.300 -0.105 0.000 0.872 35 V CB 1.786 33.602 31.823 -0.011 0.000 0.998 35 V HN 1.297 nan 8.190 nan 0.000 0.423 36 G N 4.093 112.861 108.800 -0.053 0.000 2.461 36 G HA2 0.719 4.678 3.960 -0.001 0.000 0.323 36 G HA3 0.719 4.678 3.960 -0.001 0.000 0.323 36 G C -1.239 173.649 174.900 -0.020 0.000 1.229 36 G CA -0.638 44.446 45.100 -0.028 0.000 0.941 36 G HN 0.589 nan 8.290 nan 0.000 0.477 37 L N 2.689 123.892 121.223 -0.033 0.000 2.272 37 L HA 0.385 4.724 4.340 -0.001 0.000 0.289 37 L C -0.205 176.679 176.870 0.023 0.000 1.032 37 L CA -0.923 53.897 54.840 -0.033 0.000 0.810 37 L CB 1.227 43.217 42.059 -0.115 0.000 1.205 37 L HN 0.414 nan 8.230 nan 0.000 0.422 38 N N 3.134 121.853 118.700 0.032 0.000 2.483 38 N HA 0.500 5.240 4.740 -0.001 0.000 0.285 38 N C -0.455 175.086 175.510 0.051 0.000 1.210 38 N CA -0.746 52.334 53.050 0.051 0.000 0.931 38 N CB 1.908 40.417 38.487 0.037 0.000 1.220 38 N HN 0.371 nan 8.380 nan 0.000 0.542 39 L N 0.712 121.967 121.223 0.053 0.000 2.525 39 L HA 0.040 4.380 4.340 -0.001 0.000 0.278 39 L C 1.577 178.466 176.870 0.032 0.000 1.218 39 L CA 0.598 55.464 54.840 0.045 0.000 0.878 39 L CB -0.147 41.934 42.059 0.037 0.000 1.127 39 L HN 0.938 nan 8.230 nan 0.000 0.492 40 G N 1.681 110.498 108.800 0.029 0.000 2.179 40 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 40 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 40 G C 0.116 175.028 174.900 0.019 0.000 0.977 40 G CA -0.112 45.001 45.100 0.022 0.000 0.641 40 G HN 0.642 nan 8.290 nan 0.000 0.533 41 D N 0.768 121.180 120.400 0.020 0.000 2.424 41 D HA 0.217 4.857 4.640 -0.001 0.000 0.244 41 D C 0.618 176.925 176.300 0.012 0.000 1.134 41 D CA -0.152 53.856 54.000 0.015 0.000 0.881 41 D CB 0.454 41.261 40.800 0.012 0.000 1.191 41 D HN 0.261 nan 8.370 nan 0.000 0.445 42 N N 2.975 121.681 118.700 0.009 0.000 2.399 42 N HA -0.002 4.737 4.740 -0.001 0.000 0.259 42 N C 1.104 176.616 175.510 0.004 0.000 1.160 42 N CA -0.191 52.863 53.050 0.007 0.000 0.946 42 N CB 0.414 38.905 38.487 0.007 0.000 1.156 42 N HN 0.523 nan 8.380 nan 0.000 0.489 43 I N 1.529 122.101 120.570 0.003 0.000 2.617 43 I HA 0.011 4.181 4.170 -0.001 0.000 0.256 43 I C 1.146 177.260 176.117 -0.004 0.000 1.167 43 I CA 0.752 62.050 61.300 -0.003 0.000 1.469 43 I CB 0.128 38.125 38.000 -0.005 0.000 1.098 43 I HN 0.229 nan 8.210 nan 0.000 0.436 44 E N 1.522 121.721 120.200 -0.001 0.000 2.150 44 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 44 E C 2.516 179.116 176.600 0.000 0.000 0.985 44 E CA 1.161 57.561 56.400 -0.001 0.000 0.814 44 E CB -0.404 29.296 29.700 0.000 0.000 0.752 44 E HN 0.509 nan 8.360 nan 0.000 0.466 45 V N 0.979 120.894 119.914 0.001 0.000 2.358 45 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 45 V C 2.536 178.631 176.094 0.003 0.000 1.047 45 V CA 1.215 63.517 62.300 0.003 0.000 1.035 45 V CB -0.454 31.372 31.823 0.004 0.000 0.658 45 V HN 0.064 nan 8.190 nan 0.000 0.452 46 V N 0.003 119.918 119.914 0.002 0.000 2.343 46 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 46 V C 2.544 178.638 176.094 0.000 0.000 1.051 46 V CA 2.317 64.618 62.300 0.002 0.000 1.036 46 V CB -0.846 30.974 31.823 -0.005 0.000 0.654 46 V HN 0.477 nan 8.190 nan 0.000 0.451 47 R N 0.117 120.614 120.500 -0.005 0.000 2.091 47 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 47 R C 2.447 178.747 176.300 0.001 0.000 1.136 47 R CA 1.479 57.577 56.100 -0.005 0.000 0.959 47 R CB -0.130 30.166 30.300 -0.006 0.000 0.856 47 R HN 0.329 nan 8.270 nan 0.000 0.437 48 K N 0.119 120.520 120.400 0.002 0.000 2.097 48 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 48 K C 2.327 178.922 176.600 -0.007 0.000 1.049 48 K CA 1.879 58.167 56.287 0.001 0.000 0.933 48 K CB -0.451 32.050 32.500 0.002 0.000 0.717 48 K HN 0.452 nan 8.250 nan 0.000 0.442 49 E N 0.945 121.143 120.200 -0.003 0.000 2.077 49 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 49 E C 2.260 178.854 176.600 -0.009 0.000 0.989 49 E CA 1.540 57.937 56.400 -0.004 0.000 0.800 49 E CB -0.926 28.783 29.700 0.015 0.000 0.746 49 E HN 0.078 nan 8.360 nan 0.000 0.452 50 V N 1.173 121.087 119.914 0.001 0.000 2.343 50 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 50 V C 2.627 178.691 176.094 -0.050 0.000 1.051 50 V CA 2.282 64.583 62.300 0.001 0.000 1.036 50 V CB -0.326 31.503 31.823 0.010 0.000 0.654 50 V HN 0.731 nan 8.190 nan 0.000 0.451 51 E N 0.445 120.612 120.200 -0.055 0.000 2.085 51 E HA -0.313 4.037 4.350 -0.001 0.000 0.194 51 E C 2.296 178.799 176.600 -0.162 0.000 0.994 51 E CA 1.853 58.186 56.400 -0.111 0.000 0.801 51 E CB -0.160 29.535 29.700 -0.009 0.000 0.743 51 E HN 0.594 nan 8.360 nan 0.000 0.453 52 K N 0.538 120.878 120.400 -0.100 0.000 2.032 52 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 52 K C 2.155 178.663 176.600 -0.153 0.000 1.048 52 K CA 1.774 57.996 56.287 -0.107 0.000 0.927 52 K CB -0.218 32.239 32.500 -0.072 0.000 0.712 52 K HN 0.190 nan 8.250 nan 0.000 0.441 53 I N 1.077 121.559 120.570 -0.148 0.000 2.163 53 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 53 I C 2.371 178.332 176.117 -0.260 0.000 1.085 53 I CA 1.377 62.556 61.300 -0.200 0.000 1.347 53 I CB -0.309 37.618 38.000 -0.122 0.000 1.044 53 I HN 0.213 nan 8.210 nan 0.000 0.408 54 I N 0.697 121.130 120.570 -0.228 0.000 2.163 54 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 54 I C 2.553 178.456 176.117 -0.356 0.000 1.085 54 I CA 1.629 62.754 61.300 -0.292 0.000 1.347 54 I CB -0.403 37.376 38.000 -0.367 0.000 1.044 54 I HN 0.161 nan 8.210 nan 0.000 0.408 55 K N 0.459 120.632 120.400 -0.379 0.000 2.032 55 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 55 K C 2.096 178.582 176.600 -0.190 0.000 1.048 55 K CA 1.869 57.997 56.287 -0.264 0.000 0.927 55 K CB -0.258 32.137 32.500 -0.176 0.000 0.712 55 K HN 0.349 nan 8.250 nan 0.000 0.441 56 E N 0.953 121.029 120.200 -0.206 0.000 2.058 56 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 56 E C 1.626 178.085 176.600 -0.235 0.000 0.997 56 E CA 1.258 57.539 56.400 -0.198 0.000 0.801 56 E CB 0.226 29.797 29.700 -0.215 0.000 0.746 56 E HN 0.058 nan 8.360 nan 0.000 0.450 57 K N 0.437 120.636 120.400 -0.336 0.000 2.155 57 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 57 K C 2.291 178.767 176.600 -0.207 0.000 1.052 57 K CA 0.565 56.626 56.287 -0.377 0.000 0.948 57 K CB -0.331 31.747 32.500 -0.703 0.000 0.728 57 K HN 0.294 nan 8.250 nan 0.000 0.448 58 L N 1.149 122.273 121.223 -0.165 0.000 2.083 58 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 58 L C 2.423 179.253 176.870 -0.066 0.000 1.083 58 L CA 1.058 55.847 54.840 -0.085 0.000 0.752 58 L CB -0.350 41.673 42.059 -0.060 0.000 0.899 58 L HN 0.156 nan 8.230 nan 0.000 0.433 59 Q N 0.225 119.975 119.800 -0.083 0.000 2.291 59 Q HA -0.174 4.166 4.340 -0.001 0.000 0.205 59 Q C 1.455 177.418 176.000 -0.061 0.000 0.970 59 Q CA 1.134 56.900 55.803 -0.062 0.000 0.876 59 Q CB -0.080 28.618 28.738 -0.067 0.000 0.935 59 Q HN 0.613 nan 8.270 nan 0.000 0.455 60 E N 0.577 120.727 120.200 -0.083 0.000 2.445 60 E HA -0.031 4.318 4.350 -0.001 0.000 0.189 60 E C -0.391 176.181 176.600 -0.047 0.000 1.069 60 E CA -0.150 56.207 56.400 -0.071 0.000 0.871 60 E CB 0.172 29.811 29.700 -0.101 0.000 0.991 60 E HN 0.109 nan 8.360 nan 0.000 0.481 61 D N 1.521 121.898 120.400 -0.038 0.000 2.772 61 D HA -0.163 4.476 4.640 -0.001 0.000 0.233 61 D C -0.796 175.501 176.300 -0.006 0.000 1.143 61 D CA 0.912 54.903 54.000 -0.016 0.000 0.700 61 D CB -0.776 40.019 40.800 -0.009 0.000 1.076 61 D HN 0.150 nan 8.370 nan 0.000 0.430 62 K N 0.382 120.774 120.400 -0.013 0.000 2.110 62 K HA 0.371 4.690 4.320 -0.001 0.000 0.263 62 K C 0.306 176.931 176.600 0.043 0.000 0.975 62 K CA -0.665 55.634 56.287 0.021 0.000 0.895 62 K CB 1.399 33.913 32.500 0.023 0.000 1.060 62 K HN 0.142 nan 8.250 nan 0.000 0.448 63 E N 2.626 122.867 120.200 0.068 0.000 2.227 63 E HA 0.209 4.558 4.350 -0.001 0.000 0.282 63 E C -0.972 175.694 176.600 0.111 0.000 1.015 63 E CA -0.409 56.035 56.400 0.074 0.000 0.823 63 E CB 0.688 30.426 29.700 0.063 0.000 1.081 63 E HN 0.356 nan 8.360 nan 0.000 0.396 64 I N 5.928 126.563 120.570 0.109 0.000 2.354 64 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 64 I C -0.357 175.819 176.117 0.099 0.000 0.989 64 I CA -0.636 60.755 61.300 0.152 0.000 1.188 64 I CB 1.245 39.337 38.000 0.153 0.000 1.342 64 I HN 0.454 nan 8.210 nan 0.000 0.457 65 I N 7.140 127.752 120.570 0.070 0.000 2.378 65 I HA 0.426 4.596 4.170 -0.001 0.000 0.291 65 I C -0.352 175.767 176.117 0.004 0.000 0.992 65 I CA -0.493 60.826 61.300 0.031 0.000 1.154 65 I CB 1.724 39.728 38.000 0.008 0.000 1.315 65 I HN 0.369 nan 8.210 nan 0.000 0.448 66 I N 6.788 127.372 120.570 0.023 0.000 2.354 66 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 66 I C -0.523 175.605 176.117 0.019 0.000 0.989 66 I CA -0.809 60.499 61.300 0.013 0.000 1.188 66 I CB 1.821 39.839 38.000 0.030 0.000 1.342 66 I HN 0.177 nan 8.210 nan 0.000 0.457 67 V N 7.181 127.090 119.914 -0.009 0.000 2.417 67 V HA 0.448 4.568 4.120 -0.001 0.000 0.291 67 V C -0.026 176.077 176.094 0.014 0.000 1.024 67 V CA -0.566 61.735 62.300 0.002 0.000 0.861 67 V CB 2.094 33.890 31.823 -0.044 0.000 0.985 67 V HN 0.548 nan 8.190 nan 0.000 0.436 68 V N 1.711 121.668 119.914 0.073 0.000 2.960 68 V HA 0.638 4.757 4.120 -0.001 0.000 0.315 68 V C 0.817 176.991 176.094 0.134 0.000 1.087 68 V CA -0.538 61.823 62.300 0.102 0.000 0.982 68 V CB 2.011 33.943 31.823 0.182 0.000 1.039 68 V HN 0.748 nan 8.190 nan 0.000 0.437 69 D N 1.650 122.163 120.400 0.187 0.000 2.149 69 D HA 0.026 4.665 4.640 -0.001 0.000 0.201 69 D C 0.428 176.865 176.300 0.229 0.000 0.972 69 D CA 1.040 55.223 54.000 0.305 0.000 0.835 69 D CB 0.282 41.378 40.800 0.494 0.000 0.966 69 D HN 0.477 nan 8.370 nan 0.000 0.476 70 L N -0.643 120.697 121.223 0.196 0.000 2.482 70 L HA 0.294 4.634 4.340 -0.001 0.000 0.263 70 L C -1.429 175.474 176.870 0.055 0.000 0.957 70 L CA -1.160 53.765 54.840 0.142 0.000 0.836 70 L CB 2.867 45.032 42.059 0.176 0.000 1.324 70 L HN -0.143 nan 8.230 nan 0.000 0.406 71 F N 3.507 123.333 119.950 -0.206 0.000 2.600 71 F HA 0.562 5.088 4.527 -0.001 0.000 0.345 71 F C 0.582 176.192 175.800 -0.317 0.000 1.271 71 F CA 0.436 58.101 58.000 -0.559 0.000 1.138 71 F CB 0.005 38.717 39.000 -0.481 0.000 1.449 71 F HN 0.431 nan 8.300 nan 0.000 0.645 72 G N 2.028 110.692 108.800 -0.227 0.000 2.337 72 G HA2 0.481 4.441 3.960 -0.001 0.000 0.310 72 G HA3 0.481 4.441 3.960 -0.001 0.000 0.310 72 G C -0.461 174.540 174.900 0.169 0.000 1.534 72 G CA -0.106 45.014 45.100 0.033 0.000 0.982 72 G HN 1.394 nan 8.290 nan 0.000 0.672 73 G N -0.481 108.420 108.800 0.168 0.000 2.750 73 G HA2 0.149 4.109 3.960 -0.001 0.000 0.228 73 G HA3 0.149 4.109 3.960 -0.001 0.000 0.228 73 G C 1.291 176.273 174.900 0.137 0.000 1.367 73 G CA 0.550 45.777 45.100 0.212 0.000 0.871 73 G HN 1.895 nan 8.290 nan 0.000 0.560 74 S N 1.026 116.769 115.700 0.073 0.000 2.382 74 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 74 S C -0.003 174.564 174.600 -0.055 0.000 1.027 74 S CA 2.290 60.481 58.200 -0.014 0.000 0.991 74 S CB -0.657 62.518 63.200 -0.041 0.000 0.823 74 S HN 0.568 nan 8.310 nan 0.000 0.469 75 P HA -0.052 nan 4.420 nan 0.000 0.216 75 P C 1.247 178.559 177.300 0.020 0.000 1.153 75 P CA 0.753 63.811 63.100 -0.071 0.000 0.848 75 P CB -0.031 31.606 31.700 -0.104 0.000 0.787 76 F N 0.769 120.675 119.950 -0.074 0.000 2.206 76 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 76 F C 2.031 177.766 175.800 -0.108 0.000 1.090 76 F CA 1.381 59.320 58.000 -0.102 0.000 1.323 76 F CB -1.076 37.821 39.000 -0.172 0.000 1.028 76 F HN -0.171 nan 8.300 nan 0.000 0.492 77 N N 0.492 119.113 118.700 -0.132 0.000 2.061 77 N HA -0.241 4.498 4.740 -0.001 0.000 0.193 77 N C 1.929 177.313 175.510 -0.210 0.000 1.030 77 N CA 2.318 55.252 53.050 -0.192 0.000 0.856 77 N CB -0.311 38.141 38.487 -0.059 0.000 1.023 77 N HN 0.406 nan 8.380 nan 0.000 0.424 78 I N 0.343 120.830 120.570 -0.138 0.000 2.179 78 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 78 I C 2.460 178.500 176.117 -0.129 0.000 1.088 78 I CA 1.074 62.313 61.300 -0.102 0.000 1.357 78 I CB -0.502 37.462 38.000 -0.061 0.000 1.051 78 I HN 0.277 nan 8.210 nan 0.000 0.409 79 A N 1.016 123.735 122.820 -0.168 0.000 1.883 79 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 79 A C 2.334 179.774 177.584 -0.240 0.000 1.186 79 A CA 1.551 53.489 52.037 -0.165 0.000 0.624 79 A CB -0.975 17.951 19.000 -0.124 0.000 0.822 79 A HN 0.386 nan 8.150 nan 0.000 0.444 80 L N 0.396 121.337 121.223 -0.470 0.000 2.042 80 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 80 L C 3.071 179.821 176.870 -0.200 0.000 1.076 80 L CA 1.864 56.454 54.840 -0.417 0.000 0.749 80 L CB -0.580 41.120 42.059 -0.598 0.000 0.893 80 L HN 0.681 nan 8.230 nan 0.000 0.432 81 S N -0.894 114.710 115.700 -0.161 0.000 2.419 81 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 81 S C 1.947 176.541 174.600 -0.009 0.000 1.016 81 S CA 0.909 59.064 58.200 -0.075 0.000 0.974 81 S CB -0.176 62.990 63.200 -0.056 0.000 0.786 81 S HN 0.262 nan 8.310 nan 0.000 0.492 82 M N 0.681 120.289 119.600 0.014 0.000 2.200 82 M HA 0.225 4.704 4.480 -0.001 0.000 0.265 82 M C 2.303 178.685 176.300 0.136 0.000 1.066 82 M CA 1.096 56.480 55.300 0.140 0.000 1.127 82 M CB -1.210 31.448 32.600 0.097 0.000 1.379 82 M HN 0.434 nan 8.290 nan 0.000 0.420 83 M N 0.700 120.320 119.600 0.034 0.000 2.296 83 M HA -0.174 4.306 4.480 -0.001 0.000 0.265 83 M C 2.325 178.624 176.300 -0.001 0.000 1.064 83 M CA 1.720 57.035 55.300 0.024 0.000 1.109 83 M CB -0.185 32.409 32.600 -0.011 0.000 1.396 83 M HN 0.280 nan 8.290 nan 0.000 0.430 84 K N -0.212 120.171 120.400 -0.028 0.000 2.288 84 K HA -0.152 4.167 4.320 -0.001 0.000 0.201 84 K C 1.493 178.032 176.600 -0.101 0.000 1.048 84 K CA 1.880 58.135 56.287 -0.054 0.000 0.956 84 K CB -0.406 32.060 32.500 -0.057 0.000 0.746 84 K HN 0.548 nan 8.250 nan 0.000 0.461 85 E N -2.144 117.965 120.200 -0.151 0.000 2.421 85 E HA 0.226 4.575 4.350 -0.001 0.000 0.209 85 E C -0.577 175.648 176.600 -0.625 0.000 0.871 85 E CA 0.059 56.210 56.400 -0.416 0.000 1.064 85 E CB 0.326 29.684 29.700 -0.570 0.000 1.075 85 E HN 0.601 nan 8.360 nan 0.000 0.513 86 Y N -0.231 120.061 120.300 -0.013 0.000 2.598 86 Y HA 0.384 4.934 4.550 -0.001 0.000 0.340 86 Y C -0.413 175.487 175.900 -0.001 0.000 1.038 86 Y CA -1.403 56.693 58.100 -0.007 0.000 1.100 86 Y CB 1.190 39.647 38.460 -0.006 0.000 1.281 86 Y HN -0.230 nan 8.280 nan 0.000 0.488 87 D N 2.070 122.574 120.400 0.174 0.000 2.619 87 D HA 0.282 4.921 4.640 -0.001 0.000 0.224 87 D C -0.998 175.362 176.300 0.101 0.000 1.133 87 D CA 0.063 54.123 54.000 0.100 0.000 1.017 87 D CB -0.384 40.461 40.800 0.075 0.000 1.077 87 D HN 0.393 nan 8.370 nan 0.000 0.503 88 V N -0.611 119.364 119.914 0.101 0.000 2.815 88 V HA 0.639 4.758 4.120 -0.001 0.000 0.314 88 V C -0.172 175.962 176.094 0.067 0.000 1.064 88 V CA -0.973 61.377 62.300 0.085 0.000 0.952 88 V CB 2.171 34.047 31.823 0.087 0.000 1.020 88 V HN -0.015 nan 8.190 nan 0.000 0.439 89 K N 1.965 122.403 120.400 0.063 0.000 2.156 89 K HA 0.824 5.143 4.320 -0.001 0.000 0.254 89 K C -1.469 175.168 176.600 0.063 0.000 0.950 89 K CA -0.755 55.568 56.287 0.060 0.000 0.849 89 K CB 2.331 34.864 32.500 0.055 0.000 1.100 89 K HN 0.631 nan 8.250 nan 0.000 0.434 90 V N 3.523 123.484 119.914 0.079 0.000 2.656 90 V HA 0.507 4.626 4.120 -0.001 0.000 0.307 90 V C -0.590 175.581 176.094 0.128 0.000 1.051 90 V CA -0.921 61.441 62.300 0.103 0.000 0.893 90 V CB 1.931 33.829 31.823 0.125 0.000 0.999 90 V HN 0.714 nan 8.190 nan 0.000 0.426 91 I N 3.754 124.395 120.570 0.118 0.000 2.582 91 I HA 0.714 4.883 4.170 -0.001 0.000 0.292 91 I C 0.146 176.340 176.117 0.129 0.000 1.066 91 I CA -0.043 61.325 61.300 0.113 0.000 1.053 91 I CB 2.541 40.581 38.000 0.065 0.000 1.241 91 I HN 0.871 nan 8.210 nan 0.000 0.421 92 T N 1.679 116.314 114.554 0.135 0.000 2.948 92 T HA 0.647 4.996 4.350 -0.001 0.000 0.285 92 T C 0.703 175.460 174.700 0.095 0.000 1.019 92 T CA 0.016 62.193 62.100 0.129 0.000 1.013 92 T CB 1.526 70.472 68.868 0.130 0.000 1.117 92 T HN 1.310 nan 8.240 nan 0.000 0.533 93 G N 0.331 109.195 108.800 0.107 0.000 2.176 93 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.252 93 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.252 93 G C 0.033 175.002 174.900 0.114 0.000 1.024 93 G CA -0.014 45.145 45.100 0.098 0.000 0.755 93 G HN 1.088 nan 8.290 nan 0.000 0.507 94 I N 1.636 122.284 120.570 0.130 0.000 2.826 94 I HA 0.303 4.473 4.170 -0.001 0.000 0.295 94 I C 0.504 176.724 176.117 0.171 0.000 1.213 94 I CA 0.113 61.473 61.300 0.101 0.000 1.436 94 I CB 0.216 38.228 38.000 0.019 0.000 1.348 94 I HN 0.607 nan 8.210 nan 0.000 0.570 95 N N 5.314 124.081 118.700 0.111 0.000 2.761 95 N HA 0.250 4.989 4.740 -0.001 0.000 0.283 95 N C 0.178 175.733 175.510 0.076 0.000 1.377 95 N CA -0.782 52.348 53.050 0.133 0.000 0.791 95 N CB 0.294 38.838 38.487 0.095 0.000 1.540 95 N HN 0.483 nan 8.380 nan 0.000 0.539 96 M N 0.093 119.738 119.600 0.075 0.000 2.067 96 M HA 0.116 4.595 4.480 -0.001 0.000 0.260 96 M C -1.241 175.072 176.300 0.022 0.000 1.069 96 M CA 1.808 57.134 55.300 0.043 0.000 1.117 96 M CB -1.533 31.094 32.600 0.045 0.000 1.334 96 M HN 0.589 nan 8.290 nan 0.000 0.407 97 P HA -0.169 nan 4.420 nan 0.000 0.216 97 P C 1.662 178.965 177.300 0.006 0.000 1.150 97 P CA 1.835 64.941 63.100 0.010 0.000 0.837 97 P CB -0.374 31.331 31.700 0.007 0.000 0.786 98 M N -1.473 118.132 119.600 0.009 0.000 2.065 98 M HA -0.153 4.326 4.480 -0.001 0.000 0.259 98 M C 2.200 178.497 176.300 -0.005 0.000 1.069 98 M CA 1.615 56.917 55.300 0.003 0.000 1.110 98 M CB -1.008 31.597 32.600 0.009 0.000 1.328 98 M HN -0.090 nan 8.290 nan 0.000 0.405 99 L N -0.122 121.095 121.223 -0.010 0.000 2.093 99 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 99 L C 2.152 179.012 176.870 -0.017 0.000 1.085 99 L CA 1.354 56.178 54.840 -0.026 0.000 0.755 99 L CB -0.355 41.676 42.059 -0.047 0.000 0.904 99 L HN 0.023 nan 8.230 nan 0.000 0.435 100 V N -0.370 119.540 119.914 -0.007 0.000 2.358 100 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 100 V C 2.588 178.685 176.094 0.005 0.000 1.047 100 V CA 1.788 64.087 62.300 -0.002 0.000 1.035 100 V CB -0.487 31.338 31.823 0.003 0.000 0.658 100 V HN 0.546 nan 8.190 nan 0.000 0.452 101 E N 0.345 120.549 120.200 0.007 0.000 2.077 101 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 101 E C 1.975 178.590 176.600 0.025 0.000 0.989 101 E CA 1.499 57.909 56.400 0.018 0.000 0.800 101 E CB -0.454 29.251 29.700 0.008 0.000 0.746 101 E HN 0.387 nan 8.360 nan 0.000 0.452 102 L N 0.316 121.545 121.223 0.010 0.000 1.990 102 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 102 L C 2.167 179.047 176.870 0.017 0.000 1.072 102 L CA 1.907 56.754 54.840 0.012 0.000 0.755 102 L CB -0.602 41.451 42.059 -0.009 0.000 0.889 102 L HN 0.316 nan 8.230 nan 0.000 0.432 103 L N -1.092 120.132 121.223 0.002 0.000 2.156 103 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 103 L C 2.470 179.347 176.870 0.012 0.000 1.095 103 L CA 1.417 56.256 54.840 -0.002 0.000 0.770 103 L CB -1.184 40.865 42.059 -0.017 0.000 0.914 103 L HN 0.507 nan 8.230 nan 0.000 0.439 104 T N -3.652 110.913 114.554 0.019 0.000 2.904 104 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 104 T C 1.662 176.383 174.700 0.036 0.000 1.059 104 T CA 1.119 63.233 62.100 0.023 0.000 1.137 104 T CB -0.264 68.618 68.868 0.023 0.000 0.879 104 T HN 0.364 nan 8.240 nan 0.000 0.467 105 S N -0.336 115.404 115.700 0.066 0.000 2.575 105 S HA 0.312 4.781 4.470 -0.001 0.000 0.237 105 S C 1.473 176.138 174.600 0.109 0.000 0.975 105 S CA -0.498 57.766 58.200 0.108 0.000 0.960 105 S CB -0.450 62.894 63.200 0.239 0.000 0.822 105 S HN 0.322 nan 8.310 nan 0.000 0.472 106 I N 2.526 123.134 120.570 0.064 0.000 2.335 106 I HA -0.078 4.091 4.170 -0.001 0.000 0.251 106 I C 0.908 177.051 176.117 0.044 0.000 1.129 106 I CA 1.350 62.684 61.300 0.056 0.000 1.402 106 I CB -0.080 37.938 38.000 0.030 0.000 1.069 106 I HN 0.289 nan 8.210 nan 0.000 0.424 107 N N -0.877 117.832 118.700 0.015 0.000 2.238 107 N HA 0.151 4.890 4.740 -0.001 0.000 0.222 107 N C 1.121 176.595 175.510 -0.060 0.000 1.133 107 N CA 0.289 53.334 53.050 -0.009 0.000 0.854 107 N CB 0.970 39.451 38.487 -0.011 0.000 1.041 107 N HN 0.236 nan 8.380 nan 0.000 0.510 108 V N -0.625 119.226 119.914 -0.106 0.000 3.085 108 V HA 0.172 4.291 4.120 -0.001 0.000 0.245 108 V C -0.122 175.692 176.094 -0.468 0.000 1.114 108 V CA 0.805 62.907 62.300 -0.329 0.000 1.108 108 V CB -0.064 31.466 31.823 -0.489 0.000 0.798 108 V HN 0.047 nan 8.190 nan 0.000 0.471 109 Y N -0.150 120.154 120.300 0.006 0.000 2.562 109 Y HA 0.573 5.122 4.550 -0.001 0.000 0.343 109 Y C 0.547 176.453 175.900 0.010 0.000 1.025 109 Y CA -0.779 57.325 58.100 0.008 0.000 1.082 109 Y CB 0.341 38.805 38.460 0.007 0.000 1.264 109 Y HN 0.097 nan 8.280 nan 0.000 0.478 110 D N -0.858 119.651 120.400 0.181 0.000 2.368 110 D HA 0.228 4.868 4.640 -0.001 0.000 0.240 110 D C 1.334 177.697 176.300 0.106 0.000 1.169 110 D CA 0.249 54.315 54.000 0.110 0.000 0.906 110 D CB 0.421 41.271 40.800 0.082 0.000 1.187 110 D HN 0.775 nan 8.370 nan 0.000 0.435 111 T N -2.346 112.252 114.554 0.074 0.000 2.699 111 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 111 T C 2.058 176.784 174.700 0.044 0.000 1.036 111 T CA 2.379 64.515 62.100 0.060 0.000 1.147 111 T CB -0.806 68.093 68.868 0.052 0.000 0.862 111 T HN 0.481 nan 8.240 nan 0.000 0.446 112 T N 1.521 116.100 114.554 0.041 0.000 2.684 112 T HA -0.018 4.332 4.350 -0.001 0.000 0.267 112 T C 2.589 177.292 174.700 0.005 0.000 1.036 112 T CA 2.043 64.158 62.100 0.026 0.000 1.148 112 T CB -0.891 67.993 68.868 0.028 0.000 0.863 112 T HN 0.824 nan 8.240 nan 0.000 0.436 113 E N 0.998 121.203 120.200 0.007 0.000 2.106 113 E HA -0.006 4.344 4.350 -0.001 0.000 0.192 113 E C 2.030 178.545 176.600 -0.142 0.000 0.984 113 E CA 1.135 57.501 56.400 -0.058 0.000 0.806 113 E CB -0.973 28.717 29.700 -0.017 0.000 0.750 113 E HN 0.367 nan 8.360 nan 0.000 0.458 114 L N 0.159 121.345 121.223 -0.060 0.000 1.989 114 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 114 L C 2.625 179.459 176.870 -0.061 0.000 1.071 114 L CA 1.790 56.594 54.840 -0.061 0.000 0.749 114 L CB -0.328 41.765 42.059 0.057 0.000 0.890 114 L HN 0.417 nan 8.230 nan 0.000 0.431 115 L N -1.094 120.114 121.223 -0.024 0.000 2.083 115 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 115 L C 2.468 179.320 176.870 -0.031 0.000 1.083 115 L CA 1.313 56.145 54.840 -0.014 0.000 0.752 115 L CB -0.643 41.423 42.059 0.011 0.000 0.899 115 L HN 0.379 nan 8.230 nan 0.000 0.433 116 E N 0.121 120.293 120.200 -0.047 0.000 2.051 116 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 116 E C 1.961 178.511 176.600 -0.083 0.000 0.991 116 E CA 1.170 57.537 56.400 -0.056 0.000 0.799 116 E CB -0.043 29.621 29.700 -0.059 0.000 0.748 116 E HN 0.441 nan 8.360 nan 0.000 0.449 117 N N 1.023 119.640 118.700 -0.138 0.000 2.069 117 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 117 N C 2.097 177.550 175.510 -0.095 0.000 1.031 117 N CA 1.400 54.352 53.050 -0.163 0.000 0.852 117 N CB -0.345 37.961 38.487 -0.302 0.000 1.018 117 N HN 0.370 nan 8.380 nan 0.000 0.423 118 I N -2.061 118.467 120.570 -0.071 0.000 2.761 118 I HA 0.003 4.173 4.170 -0.001 0.000 0.261 118 I C 2.238 178.340 176.117 -0.024 0.000 1.198 118 I CA 0.889 62.167 61.300 -0.037 0.000 1.482 118 I CB -0.276 37.711 38.000 -0.022 0.000 1.100 118 I HN -0.076 nan 8.210 nan 0.000 0.445 119 S N 1.837 117.522 115.700 -0.025 0.000 2.356 119 S HA -0.272 4.197 4.470 -0.001 0.000 0.223 119 S C 2.218 176.806 174.600 -0.021 0.000 1.032 119 S CA 2.044 60.235 58.200 -0.016 0.000 1.005 119 S CB -0.351 62.841 63.200 -0.014 0.000 0.867 119 S HN 0.622 nan 8.310 nan 0.000 0.449 120 K N 0.137 120.518 120.400 -0.031 0.000 2.057 120 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 120 K C 2.079 178.664 176.600 -0.025 0.000 1.050 120 K CA 1.621 57.891 56.287 -0.029 0.000 0.935 120 K CB -0.311 32.167 32.500 -0.037 0.000 0.715 120 K HN 0.460 nan 8.250 nan 0.000 0.439 121 I N 0.714 121.268 120.570 -0.027 0.000 2.315 121 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 121 I C 2.372 178.482 176.117 -0.011 0.000 1.117 121 I CA 1.357 62.645 61.300 -0.020 0.000 1.404 121 I CB -0.355 37.633 38.000 -0.020 0.000 1.071 121 I HN 0.378 nan 8.210 nan 0.000 0.419 122 G N 0.658 109.453 108.800 -0.008 0.000 2.402 122 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 122 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 122 G C 1.731 176.630 174.900 -0.001 0.000 1.162 122 G CA 0.535 45.636 45.100 0.001 0.000 0.777 122 G HN 0.303 nan 8.290 nan 0.000 0.539 123 K N 0.319 120.715 120.400 -0.007 0.000 2.025 123 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 123 K C 2.084 178.678 176.600 -0.011 0.000 1.049 123 K CA 1.232 57.512 56.287 -0.011 0.000 0.933 123 K CB -0.108 32.382 32.500 -0.016 0.000 0.714 123 K HN 0.069 nan 8.250 nan 0.000 0.438 124 D N 0.289 120.682 120.400 -0.012 0.000 2.218 124 D HA -0.095 4.545 4.640 -0.001 0.000 0.204 124 D C 1.770 178.064 176.300 -0.011 0.000 0.976 124 D CA 1.036 55.029 54.000 -0.013 0.000 0.853 124 D CB -0.297 40.493 40.800 -0.015 0.000 0.939 124 D HN 0.381 nan 8.370 nan 0.000 0.481 125 G N -0.166 108.629 108.800 -0.008 0.000 2.813 125 G HA2 0.031 3.991 3.960 -0.001 0.000 0.209 125 G HA3 0.031 3.991 3.960 -0.001 0.000 0.209 125 G C 0.689 175.587 174.900 -0.003 0.000 1.150 125 G CA -0.218 44.879 45.100 -0.005 0.000 0.785 125 G HN 0.216 nan 8.290 nan 0.000 0.535 126 I N 1.743 122.310 120.570 -0.004 0.000 2.291 126 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 126 I C -0.587 175.526 176.117 -0.007 0.000 1.050 126 I CA -0.296 61.001 61.300 -0.005 0.000 1.245 126 I CB 1.270 39.267 38.000 -0.006 0.000 1.405 126 I HN -0.210 nan 8.210 nan 0.000 0.478 127 K N 4.517 124.914 120.400 -0.006 0.000 2.513 127 K HA 0.442 4.761 4.320 -0.001 0.000 0.251 127 K C -0.791 175.807 176.600 -0.004 0.000 0.939 127 K CA -0.725 55.559 56.287 -0.005 0.000 0.793 127 K CB 2.570 35.067 32.500 -0.005 0.000 1.241 127 K HN 0.268 nan 8.250 nan 0.000 0.431 128 V N 3.680 123.592 119.914 -0.004 0.000 2.488 128 V HA 0.316 4.435 4.120 -0.001 0.000 0.277 128 V C 0.352 176.447 176.094 0.001 0.000 1.046 128 V CA -0.650 61.648 62.300 -0.002 0.000 0.986 128 V CB 0.694 32.515 31.823 -0.003 0.000 0.989 128 V HN 0.663 nan 8.190 nan 0.000 0.475 129 I N 4.934 125.506 120.570 0.003 0.000 2.301 129 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 129 I C 0.539 176.661 176.117 0.008 0.000 1.046 129 I CA -0.417 60.888 61.300 0.007 0.000 1.282 129 I CB 0.730 38.735 38.000 0.008 0.000 1.409 129 I HN 0.576 nan 8.210 nan 0.000 0.484 130 E N 4.933 125.140 120.200 0.012 0.000 2.313 130 E HA 0.038 4.387 4.350 -0.001 0.000 0.276 130 E C 0.871 177.479 176.600 0.014 0.000 1.031 130 E CA -0.290 56.117 56.400 0.012 0.000 0.857 130 E CB 1.665 31.373 29.700 0.014 0.000 1.040 130 E HN 0.327 nan 8.360 nan 0.000 0.408 131 K N 2.148 122.554 120.400 0.011 0.000 2.074 131 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 131 K C 1.631 178.239 176.600 0.014 0.000 1.048 131 K CA 1.977 58.270 56.287 0.010 0.000 0.926 131 K CB -0.281 32.223 32.500 0.006 0.000 0.713 131 K HN 0.424 nan 8.250 nan 0.000 0.444 132 S N -0.430 115.280 115.700 0.017 0.000 2.469 132 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 132 S C 1.893 176.512 174.600 0.032 0.000 0.998 132 S CA 1.176 59.389 58.200 0.022 0.000 0.957 132 S CB -0.606 62.607 63.200 0.022 0.000 0.764 132 S HN 0.464 nan 8.310 nan 0.000 0.514 133 S N 1.249 116.968 115.700 0.033 0.000 2.528 133 S HA 0.221 4.690 4.470 -0.001 0.000 0.219 133 S C 1.719 176.347 174.600 0.047 0.000 0.985 133 S CA -0.245 57.983 58.200 0.047 0.000 0.914 133 S CB -0.486 62.740 63.200 0.044 0.000 0.776 133 S HN 0.338 nan 8.310 nan 0.000 0.526 134 L N 1.787 123.027 121.223 0.028 0.000 1.990 134 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 134 L C 2.902 179.773 176.870 0.001 0.000 1.072 134 L CA 2.041 56.892 54.840 0.018 0.000 0.755 134 L CB -1.281 40.780 42.059 0.004 0.000 0.889 134 L HN 0.417 nan 8.230 nan 0.000 0.432 135 K N -1.163 119.227 120.400 -0.018 0.000 2.057 135 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 135 K C 2.055 178.569 176.600 -0.143 0.000 1.049 135 K CA 1.177 57.400 56.287 -0.107 0.000 0.931 135 K CB -0.396 32.072 32.500 -0.053 0.000 0.714 135 K HN 0.305 nan 8.250 nan 0.000 0.440 136 M N 0.192 119.831 119.600 0.065 0.000 2.159 136 M HA 0.039 4.518 4.480 -0.001 0.000 0.263 136 M C 2.198 178.624 176.300 0.211 0.000 1.063 136 M CA 1.508 56.932 55.300 0.206 0.000 1.110 136 M CB -1.195 31.525 32.600 0.200 0.000 1.374 136 M HN 0.144 nan 8.290 nan 0.000 0.411 137 L N 0.264 121.583 121.223 0.159 0.000 2.056 137 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 137 L C 3.041 180.026 176.870 0.191 0.000 1.078 137 L CA 1.734 56.687 54.840 0.188 0.000 0.749 137 L CB -1.209 40.918 42.059 0.112 0.000 0.901 137 L HN 0.427 nan 8.230 nan 0.000 0.433 138 E N -0.643 119.618 120.200 0.102 0.000 2.153 138 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 138 E C 1.942 178.632 176.600 0.151 0.000 0.988 138 E CA 1.480 57.958 56.400 0.129 0.000 0.811 138 E CB -0.915 28.755 29.700 -0.051 0.000 0.746 138 E HN 0.561 nan 8.360 nan 0.000 0.466 139 H N -0.248 118.905 119.070 0.138 0.000 2.387 139 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 139 H C 1.891 177.117 175.328 -0.169 0.000 1.090 139 H CA 1.404 57.498 56.048 0.077 0.000 1.332 139 H CB -0.166 29.623 29.762 0.045 0.000 1.386 139 H HN 0.578 nan 8.280 nan 0.000 0.516 140 H N 0.042 119.033 119.070 -0.133 0.000 2.560 140 H HA -0.073 4.482 4.556 -0.001 0.000 0.283 140 H C 1.273 176.287 175.328 -0.523 0.000 1.028 140 H CA 0.702 56.433 56.048 -0.528 0.000 1.221 140 H CB 0.003 29.562 29.762 -0.337 0.000 1.363 140 H HN 0.563 nan 8.280 nan 0.000 0.594 141 H N -1.200 117.766 119.070 -0.173 0.000 2.547 141 H HA 0.032 4.588 4.556 -0.001 0.000 0.266 141 H C 0.996 175.993 175.328 -0.552 0.000 0.988 141 H CA 0.519 56.372 56.048 -0.326 0.000 1.147 141 H CB 0.415 29.978 29.762 -0.331 0.000 1.365 141 H HN 0.420 nan 8.280 nan 0.000 0.589 142 H N -0.941 118.073 119.070 -0.093 0.000 3.078 142 H HA 0.152 4.708 4.556 -0.001 0.000 0.263 142 H C -0.275 175.023 175.328 -0.051 0.000 1.177 142 H CA 0.120 56.142 56.048 -0.044 0.000 1.128 142 H CB 0.531 30.324 29.762 0.051 0.000 1.623 142 H HN 0.543 nan 8.280 nan 0.000 0.592 143 H N -2.147 116.869 119.070 -0.090 0.000 3.003 143 H HA 0.374 4.929 4.556 -0.001 0.000 0.327 143 H C -1.032 174.161 175.328 -0.224 0.000 1.353 143 H CA -0.806 55.149 56.048 -0.155 0.000 1.142 143 H CB 0.891 30.623 29.762 -0.049 0.000 1.864 143 H HN -0.095 nan 8.280 nan 0.000 0.529 144 H N 0.000 119.231 119.070 0.268 0.000 2.539 144 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 144 H CA 0.000 56.165 56.048 0.194 0.000 1.023 144 H CB 0.000 29.825 29.762 0.105 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496