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 1jl2_1_D DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELKAA DATA SEQUENCE IEGLKALKEP AEVDLYTDSH YLKKAFTEGW LEGXXXXXWR TAEGKPVKNR DATA SEQUENCE DLWEALLLAM APHRVRFHFV KGHAGHPENE RADELARAAA MNPTLEDTGY DATA SEQUENCE Q 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 Q N 1.909 121.766 119.800 0.095 0.000 2.256 4 Q HA 0.510 4.851 4.340 0.000 0.000 0.254 4 Q C -0.818 175.261 176.000 0.131 0.000 0.916 4 Q CA -0.766 55.087 55.803 0.083 0.000 0.932 4 Q CB 2.548 31.346 28.738 0.101 0.000 1.207 4 Q HN 0.049 nan 8.270 nan 0.000 0.426 5 V N 2.088 122.017 119.914 0.025 0.000 2.789 5 V HA 0.310 4.430 4.120 0.000 0.000 0.311 5 V C -0.650 175.431 176.094 -0.021 0.000 1.073 5 V CA -0.878 61.440 62.300 0.030 0.000 0.921 5 V CB 2.257 34.023 31.823 -0.094 0.000 1.009 5 V HN 0.740 nan 8.190 nan 0.000 0.426 6 E N 3.817 124.016 120.200 -0.002 0.000 2.166 6 E HA 0.668 5.019 4.350 0.000 0.000 0.275 6 E C -1.279 175.158 176.600 -0.271 0.000 0.941 6 E CA -0.491 55.824 56.400 -0.142 0.000 0.784 6 E CB 2.388 32.040 29.700 -0.079 0.000 1.115 6 E HN 0.500 nan 8.360 nan 0.000 0.399 7 I N 3.158 123.455 120.570 -0.456 0.000 2.498 7 I HA 0.371 4.541 4.170 0.000 0.000 0.290 7 I C -1.081 174.736 176.117 -0.500 0.000 1.032 7 I CA -0.809 60.295 61.300 -0.328 0.000 1.073 7 I CB 1.146 39.023 38.000 -0.204 0.000 1.251 7 I HN 0.400 nan 8.210 nan 0.000 0.426 8 F N 3.345 123.356 119.950 0.102 0.000 2.460 8 F HA 0.506 5.033 4.527 0.001 0.000 0.341 8 F C 0.465 176.328 175.800 0.104 0.000 1.130 8 F CA -0.677 57.389 58.000 0.110 0.000 0.962 8 F CB 2.145 41.177 39.000 0.054 0.000 1.171 8 F HN 0.356 nan 8.300 nan 0.000 0.436 9 T N -0.661 114.033 114.554 0.234 0.000 2.908 9 T HA 0.764 5.114 4.350 0.000 0.000 0.290 9 T C -1.526 173.293 174.700 0.198 0.000 1.034 9 T CA -0.614 61.603 62.100 0.195 0.000 1.010 9 T CB 2.646 71.589 68.868 0.126 0.000 1.068 9 T HN 0.502 nan 8.240 nan 0.000 0.481 10 D N -0.726 119.792 120.400 0.197 0.000 2.706 10 D HA 0.600 5.240 4.640 0.000 0.000 0.225 10 D C -0.913 175.504 176.300 0.194 0.000 1.241 10 D CA -0.090 54.023 54.000 0.189 0.000 0.784 10 D CB 2.030 42.938 40.800 0.180 0.000 1.521 10 D HN 1.119 nan 8.370 nan 0.000 0.461 11 G N 0.071 108.973 108.800 0.169 0.000 2.704 11 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 11 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 11 G C -1.393 173.575 174.900 0.113 0.000 1.421 11 G CA -0.348 44.850 45.100 0.163 0.000 0.870 11 G HN 0.738 nan 8.290 nan 0.000 0.492 12 S N -1.222 114.533 115.700 0.092 0.000 2.588 12 S HA 0.881 5.352 4.470 0.000 0.000 0.269 12 S C -0.682 173.937 174.600 0.032 0.000 1.157 12 S CA -0.287 57.946 58.200 0.054 0.000 0.824 12 S CB 1.548 64.786 63.200 0.063 0.000 1.126 12 S HN 2.206 nan 8.310 nan 0.000 0.464 13 A N 0.710 123.532 122.820 0.003 0.000 2.365 13 A HA 0.786 5.106 4.320 0.000 0.000 0.318 13 A C 0.290 177.871 177.584 -0.005 0.000 1.091 13 A CA -1.024 51.005 52.037 -0.013 0.000 0.763 13 A CB 0.762 19.725 19.000 -0.060 0.000 1.248 13 A HN 0.918 nan 8.150 nan 0.000 0.442 14 L N 1.451 122.674 121.223 -0.000 0.000 2.591 14 L HA 0.306 4.646 4.340 0.000 0.000 0.228 14 L C 1.118 177.988 176.870 -0.000 0.000 1.133 14 L CA 0.690 55.532 54.840 0.004 0.000 0.880 14 L CB -0.308 41.756 42.059 0.009 0.000 1.033 14 L HN 0.802 nan 8.230 nan 0.000 0.450 15 G N -0.658 108.137 108.800 -0.009 0.000 2.687 15 G HA2 0.279 4.239 3.960 0.000 0.000 0.291 15 G HA3 0.279 4.239 3.960 0.000 0.000 0.291 15 G C -1.552 173.336 174.900 -0.021 0.000 1.420 15 G CA -0.495 44.601 45.100 -0.007 0.000 0.796 15 G HN 0.003 nan 8.290 nan 0.000 0.485 16 N N 0.909 119.606 118.700 -0.006 0.000 2.727 16 N HA 0.340 5.080 4.740 0.000 0.000 0.252 16 N C -2.265 173.267 175.510 0.036 0.000 1.283 16 N CA -0.962 52.084 53.050 -0.006 0.000 0.782 16 N CB 1.475 39.960 38.487 -0.004 0.000 1.199 16 N HN 0.445 nan 8.380 nan 0.000 0.520 17 P HA 0.609 nan 4.420 nan 0.000 0.276 17 P C -0.142 177.154 177.300 -0.007 0.000 1.261 17 P CA -0.126 62.970 63.100 -0.007 0.000 0.800 17 P CB 1.774 33.527 31.700 0.088 0.000 1.066 18 G N -0.529 108.243 108.800 -0.046 0.000 2.495 18 G HA2 0.454 4.415 3.960 0.000 0.000 0.294 18 G HA3 0.454 4.415 3.960 0.000 0.000 0.294 18 G C -3.347 171.544 174.900 -0.015 0.000 1.397 18 G CA -0.920 44.173 45.100 -0.012 0.000 0.790 18 G HN 0.451 nan 8.290 nan 0.000 0.486 19 P HA 0.445 nan 4.420 nan 0.000 0.269 19 P C 0.194 177.510 177.300 0.026 0.000 1.209 19 P CA 0.380 63.495 63.100 0.025 0.000 0.776 19 P CB 1.740 33.453 31.700 0.021 0.000 0.876 20 G N -0.070 108.769 108.800 0.066 0.000 2.727 20 G HA2 0.733 4.693 3.960 0.000 0.000 0.289 20 G HA3 0.733 4.693 3.960 0.000 0.000 0.289 20 G C -1.230 173.755 174.900 0.142 0.000 1.418 20 G CA -0.615 44.531 45.100 0.076 0.000 0.818 20 G HN 0.720 nan 8.290 nan 0.000 0.486 21 G N -1.789 107.095 108.800 0.139 0.000 2.623 21 G HA2 0.726 4.686 3.960 0.000 0.000 0.290 21 G HA3 0.726 4.686 3.960 0.000 0.000 0.290 21 G C -1.699 173.313 174.900 0.185 0.000 1.437 21 G CA -0.291 44.896 45.100 0.144 0.000 0.798 21 G HN 1.542 nan 8.290 nan 0.000 0.488 22 Y N -1.449 118.944 120.300 0.154 0.000 2.605 22 Y HA 0.873 5.423 4.550 0.000 0.000 0.343 22 Y C -0.007 175.967 175.900 0.123 0.000 1.036 22 Y CA -1.646 56.529 58.100 0.125 0.000 1.065 22 Y CB 1.867 40.402 38.460 0.125 0.000 1.288 22 Y HN 0.981 nan 8.280 nan 0.000 0.481 23 G N 0.424 109.459 108.800 0.392 0.000 2.687 23 G HA2 0.725 4.686 3.960 0.000 0.000 0.301 23 G HA3 0.725 4.686 3.960 0.000 0.000 0.301 23 G C -1.994 173.120 174.900 0.356 0.000 1.416 23 G CA -0.654 44.621 45.100 0.291 0.000 1.005 23 G HN 1.160 nan 8.290 nan 0.000 0.509 24 A N 2.275 125.327 122.820 0.387 0.000 2.381 24 A HA 0.810 5.130 4.320 0.000 0.000 0.299 24 A C -0.825 176.975 177.584 0.359 0.000 1.049 24 A CA -0.528 51.715 52.037 0.344 0.000 0.715 24 A CB 1.051 20.242 19.000 0.317 0.000 1.222 24 A HN 0.673 nan 8.150 nan 0.000 0.428 25 I N 3.142 123.898 120.570 0.310 0.000 2.406 25 I HA 0.374 4.544 4.170 0.000 0.000 0.290 25 I C -0.811 175.499 176.117 0.321 0.000 0.999 25 I CA -0.408 61.068 61.300 0.293 0.000 1.124 25 I CB 1.665 39.815 38.000 0.250 0.000 1.289 25 I HN 0.477 nan 8.210 nan 0.000 0.441 26 L N 6.845 128.237 121.223 0.282 0.000 2.322 26 L HA 0.618 4.958 4.340 0.000 0.000 0.281 26 L C -0.373 176.622 176.870 0.208 0.000 1.014 26 L CA -0.710 54.263 54.840 0.222 0.000 0.815 26 L CB 1.558 43.757 42.059 0.233 0.000 1.247 26 L HN 0.556 nan 8.230 nan 0.000 0.421 27 R N 3.085 123.710 120.500 0.208 0.000 2.502 27 R HA 0.422 4.762 4.340 0.000 0.000 0.300 27 R C -1.762 174.669 176.300 0.218 0.000 0.984 27 R CA -0.829 55.390 56.100 0.198 0.000 0.882 27 R CB 2.700 33.131 30.300 0.219 0.000 1.180 27 R HN 0.408 nan 8.270 nan 0.000 0.444 28 Y N 2.502 122.832 120.300 0.050 0.000 2.326 28 Y HA 0.228 4.778 4.550 0.000 0.000 0.329 28 Y C 0.716 176.631 175.900 0.026 0.000 0.973 28 Y CA -1.304 56.814 58.100 0.030 0.000 1.162 28 Y CB 0.894 39.368 38.460 0.023 0.000 1.147 28 Y HN 0.779 nan 8.280 nan 0.000 0.456 29 R N 3.623 123.862 120.500 -0.434 0.000 3.826 29 R HA -0.301 4.039 4.340 0.000 0.000 0.295 29 R C 0.798 176.956 176.300 -0.235 0.000 1.200 29 R CA 1.697 57.532 56.100 -0.443 0.000 0.818 29 R CB -1.222 28.597 30.300 -0.801 0.000 1.216 29 R HN 1.432 nan 8.270 nan 0.000 0.513 30 G N -0.697 108.031 108.800 -0.120 0.000 3.038 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.197 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.197 30 G C -0.088 174.803 174.900 -0.016 0.000 1.925 30 G CA -0.023 45.040 45.100 -0.061 0.000 1.405 30 G HN 0.394 nan 8.290 nan 0.000 0.524 31 R N 2.240 122.735 120.500 -0.008 0.000 2.538 31 R HA 0.279 4.619 4.340 0.000 0.000 0.273 31 R C -0.296 176.043 176.300 0.065 0.000 0.967 31 R CA 1.173 57.295 56.100 0.036 0.000 1.101 31 R CB 0.127 30.472 30.300 0.075 0.000 0.908 31 R HN 0.518 nan 8.270 nan 0.000 0.411 32 E N 3.358 123.585 120.200 0.045 0.000 2.272 32 E HA 0.268 4.618 4.350 0.000 0.000 0.269 32 E C -1.399 175.213 176.600 0.020 0.000 0.877 32 E CA -0.938 55.493 56.400 0.051 0.000 0.755 32 E CB 1.203 30.919 29.700 0.027 0.000 1.192 32 E HN 0.620 nan 8.360 nan 0.000 0.422 33 K N 1.873 122.293 120.400 0.032 0.000 2.426 33 K HA 0.556 4.876 4.320 0.000 0.000 0.251 33 K C -1.094 175.411 176.600 -0.159 0.000 0.941 33 K CA -0.804 55.425 56.287 -0.097 0.000 0.808 33 K CB 2.248 34.727 32.500 -0.035 0.000 1.265 33 K HN 0.361 nan 8.250 nan 0.000 0.432 34 T N 1.714 116.014 114.554 -0.424 0.000 2.907 34 T HA 0.731 5.081 4.350 0.000 0.000 0.292 34 T C -1.736 172.561 174.700 -0.672 0.000 1.043 34 T CA -0.561 61.363 62.100 -0.293 0.000 1.003 34 T CB 0.524 69.322 68.868 -0.118 0.000 1.084 34 T HN 0.442 nan 8.240 nan 0.000 0.483 35 F N 1.984 121.998 119.950 0.107 0.000 2.569 35 F HA 0.654 5.181 4.527 0.000 0.000 0.312 35 F C 0.251 176.120 175.800 0.115 0.000 1.109 35 F CA -0.705 57.377 58.000 0.137 0.000 0.919 35 F CB 2.421 41.556 39.000 0.225 0.000 1.211 35 F HN 0.599 nan 8.300 nan 0.000 0.446 36 S N 1.620 117.363 115.700 0.073 0.000 2.570 36 S HA 0.993 5.463 4.470 0.000 0.000 0.270 36 S C -1.309 173.008 174.600 -0.472 0.000 1.149 36 S CA -0.696 57.325 58.200 -0.299 0.000 0.837 36 S CB 2.131 65.235 63.200 -0.159 0.000 1.124 36 S HN 1.405 nan 8.310 nan 0.000 0.465 37 A N 0.377 122.731 122.820 -0.776 0.000 2.594 37 A HA 0.875 5.195 4.320 0.000 0.000 0.296 37 A C -0.254 177.095 177.584 -0.392 0.000 1.061 37 A CA -0.356 51.378 52.037 -0.505 0.000 0.689 37 A CB 0.983 19.759 19.000 -0.374 0.000 1.280 37 A HN 1.797 nan 8.150 nan 0.000 0.406 38 G N -0.148 108.426 108.800 -0.376 0.000 2.420 38 G HA2 0.639 4.599 3.960 0.000 0.000 0.331 38 G HA3 0.639 4.599 3.960 0.000 0.000 0.331 38 G C -1.495 173.126 174.900 -0.465 0.000 1.168 38 G CA -0.399 44.558 45.100 -0.238 0.000 0.936 38 G HN 0.525 nan 8.290 nan 0.000 0.479 39 Y N -0.065 120.228 120.300 -0.011 0.000 2.462 39 Y HA 0.338 4.888 4.550 -0.000 0.000 0.346 39 Y C 1.778 177.676 175.900 -0.003 0.000 0.976 39 Y CA -0.358 57.746 58.100 0.006 0.000 1.044 39 Y CB 2.462 40.933 38.460 0.018 0.000 1.230 39 Y HN 0.695 nan 8.280 nan 0.000 0.455 40 T N -0.929 113.698 114.554 0.122 0.000 2.746 40 T HA -0.091 4.259 4.350 0.000 0.000 0.267 40 T C 0.668 175.417 174.700 0.080 0.000 1.039 40 T CA 1.057 63.203 62.100 0.078 0.000 1.142 40 T CB 0.089 68.996 68.868 0.067 0.000 0.866 40 T HN 0.543 nan 8.240 nan 0.000 0.444 41 R N 0.159 120.719 120.500 0.101 0.000 2.512 41 R HA 0.526 4.866 4.340 0.000 0.000 0.291 41 R C -1.360 174.894 176.300 -0.076 0.000 1.097 41 R CA -0.205 55.929 56.100 0.057 0.000 0.940 41 R CB 1.977 32.367 30.300 0.150 0.000 1.198 41 R HN 0.296 nan 8.270 nan 0.000 0.429 42 T N 0.687 115.073 114.554 -0.280 0.000 2.637 42 T HA 0.479 4.829 4.350 0.000 0.000 0.303 42 T C -1.306 173.054 174.700 -0.566 0.000 1.288 42 T CA -0.149 61.601 62.100 -0.583 0.000 1.040 42 T CB 1.466 70.164 68.868 -0.283 0.000 1.644 42 T HN 0.643 nan 8.240 nan 0.000 0.480 43 T N -0.506 113.760 114.554 -0.480 0.000 2.916 43 T HA 0.473 4.823 4.350 0.000 0.000 0.292 43 T C 0.888 175.473 174.700 -0.193 0.000 1.064 43 T CA -0.756 61.164 62.100 -0.299 0.000 1.011 43 T CB 1.633 70.339 68.868 -0.269 0.000 1.152 43 T HN 0.505 nan 8.240 nan 0.000 0.510 44 N N 0.893 119.510 118.700 -0.139 0.000 2.084 44 N HA -0.139 4.601 4.740 0.000 0.000 0.190 44 N C 1.525 176.957 175.510 -0.130 0.000 1.030 44 N CA 1.580 54.574 53.050 -0.094 0.000 0.849 44 N CB -0.356 38.094 38.487 -0.061 0.000 1.012 44 N HN 0.671 nan 8.380 nan 0.000 0.423 45 N N 0.378 118.927 118.700 -0.251 0.000 2.069 45 N HA -0.119 4.621 4.740 0.000 0.000 0.191 45 N C 1.858 177.199 175.510 -0.282 0.000 1.031 45 N CA 0.953 53.715 53.050 -0.480 0.000 0.852 45 N CB -0.004 37.864 38.487 -1.033 0.000 1.018 45 N HN 0.235 nan 8.380 nan 0.000 0.423 46 R N 0.124 120.485 120.500 -0.233 0.000 2.081 46 R HA -0.012 4.328 4.340 0.000 0.000 0.235 46 R C 2.028 178.242 176.300 -0.144 0.000 1.131 46 R CA 1.051 57.048 56.100 -0.172 0.000 0.960 46 R CB -0.103 30.084 30.300 -0.189 0.000 0.856 46 R HN 0.267 nan 8.270 nan 0.000 0.436 47 M N 0.440 119.975 119.600 -0.108 0.000 2.229 47 M HA -0.099 4.381 4.480 0.000 0.000 0.264 47 M C 1.722 178.038 176.300 0.027 0.000 1.063 47 M CA 1.541 56.828 55.300 -0.021 0.000 1.114 47 M CB -0.567 32.054 32.600 0.035 0.000 1.387 47 M HN 0.159 nan 8.290 nan 0.000 0.420 48 E N -0.007 120.209 120.200 0.028 0.000 2.106 48 E HA -0.186 4.164 4.350 0.000 0.000 0.192 48 E C 1.942 178.572 176.600 0.051 0.000 0.984 48 E CA 0.806 57.256 56.400 0.083 0.000 0.806 48 E CB -0.107 29.673 29.700 0.134 0.000 0.750 48 E HN 0.190 nan 8.360 nan 0.000 0.458 49 L N 1.288 122.508 121.223 -0.005 0.000 2.044 49 L HA -0.144 4.196 4.340 0.000 0.000 0.205 49 L C 2.329 179.115 176.870 -0.140 0.000 1.075 49 L CA 1.801 56.575 54.840 -0.111 0.000 0.747 49 L CB -0.574 41.324 42.059 -0.270 0.000 0.903 49 L HN -0.167 nan 8.230 nan 0.000 0.435 50 K N -0.479 119.820 120.400 -0.168 0.000 2.103 50 K HA -0.082 4.239 4.320 0.000 0.000 0.207 50 K C 2.209 178.562 176.600 -0.412 0.000 1.048 50 K CA 1.133 57.261 56.287 -0.266 0.000 0.930 50 K CB -0.833 31.512 32.500 -0.258 0.000 0.716 50 K HN 0.642 nan 8.250 nan 0.000 0.444 51 A N 0.425 123.096 122.820 -0.249 0.000 1.883 51 A HA 0.033 4.353 4.320 0.000 0.000 0.217 51 A C 2.535 180.033 177.584 -0.144 0.000 1.186 51 A CA 2.165 54.083 52.037 -0.199 0.000 0.624 51 A CB -1.150 17.904 19.000 0.091 0.000 0.822 51 A HN 0.675 nan 8.150 nan 0.000 0.444 52 A N -0.227 122.559 122.820 -0.058 0.000 1.898 52 A HA -0.025 4.295 4.320 0.000 0.000 0.216 52 A C 2.125 179.674 177.584 -0.059 0.000 1.181 52 A CA 1.394 53.426 52.037 -0.008 0.000 0.620 52 A CB -0.588 18.478 19.000 0.111 0.000 0.819 52 A HN 0.491 nan 8.150 nan 0.000 0.442 53 I N -0.227 120.287 120.570 -0.094 0.000 2.099 53 I HA -0.248 3.922 4.170 0.000 0.000 0.239 53 I C 2.437 178.460 176.117 -0.158 0.000 1.066 53 I CA 1.504 62.745 61.300 -0.097 0.000 1.324 53 I CB -0.366 37.564 38.000 -0.117 0.000 1.037 53 I HN 0.275 nan 8.210 nan 0.000 0.401 54 E N 0.835 120.866 120.200 -0.281 0.000 2.150 54 E HA -0.135 4.215 4.350 0.000 0.000 0.193 54 E C 2.219 178.645 176.600 -0.289 0.000 0.985 54 E CA 1.240 57.459 56.400 -0.302 0.000 0.814 54 E CB -0.516 28.893 29.700 -0.485 0.000 0.752 54 E HN 0.592 nan 8.360 nan 0.000 0.466 55 G N 1.081 109.754 108.800 -0.213 0.000 2.402 55 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 55 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 55 G C 1.737 176.509 174.900 -0.213 0.000 1.162 55 G CA 0.383 45.381 45.100 -0.171 0.000 0.777 55 G HN 0.181 nan 8.290 nan 0.000 0.539 56 L N -0.167 120.954 121.223 -0.170 0.000 2.093 56 L HA 0.019 4.359 4.340 0.000 0.000 0.208 56 L C 2.806 179.607 176.870 -0.116 0.000 1.085 56 L CA 1.012 55.761 54.840 -0.153 0.000 0.755 56 L CB -0.207 41.817 42.059 -0.057 0.000 0.904 56 L HN 0.139 nan 8.230 nan 0.000 0.435 57 K N 0.052 120.376 120.400 -0.126 0.000 2.362 57 K HA -0.070 4.250 4.320 0.000 0.000 0.200 57 K C 2.020 178.515 176.600 -0.175 0.000 1.046 57 K CA 0.889 57.113 56.287 -0.105 0.000 0.952 57 K CB -0.115 32.322 32.500 -0.105 0.000 0.753 57 K HN 0.277 nan 8.250 nan 0.000 0.466 58 A N 1.021 123.645 122.820 -0.327 0.000 2.119 58 A HA 0.014 4.334 4.320 0.000 0.000 0.217 58 A C 0.848 178.328 177.584 -0.173 0.000 1.153 58 A CA 0.403 52.171 52.037 -0.447 0.000 0.692 58 A CB -0.233 18.191 19.000 -0.960 0.000 0.799 58 A HN 0.125 nan 8.150 nan 0.000 0.458 59 L N -0.182 120.959 121.223 -0.137 0.000 2.426 59 L HA 0.137 4.478 4.340 0.000 0.000 0.271 59 L C 1.087 177.962 176.870 0.008 0.000 1.169 59 L CA -0.111 54.678 54.840 -0.084 0.000 0.836 59 L CB 0.783 42.709 42.059 -0.222 0.000 1.112 59 L HN 0.217 nan 8.230 nan 0.000 0.465 60 K N 1.450 121.859 120.400 0.015 0.000 2.360 60 K HA 0.111 4.431 4.320 0.000 0.000 0.196 60 K C -0.249 176.372 176.600 0.035 0.000 1.049 60 K CA 0.129 56.432 56.287 0.027 0.000 1.049 60 K CB 0.586 33.097 32.500 0.020 0.000 0.881 60 K HN 0.679 nan 8.250 nan 0.000 0.542 61 E N 0.476 120.708 120.200 0.055 0.000 2.390 61 E HA 0.353 4.703 4.350 0.000 0.000 0.277 61 E C -3.052 173.622 176.600 0.124 0.000 0.939 61 E CA -2.667 53.761 56.400 0.047 0.000 0.769 61 E CB 1.410 31.110 29.700 0.001 0.000 1.251 61 E HN -0.304 nan 8.360 nan 0.000 0.450 62 P HA 0.161 nan 4.420 nan 0.000 0.264 62 P C -1.204 176.187 177.300 0.151 0.000 1.183 62 P CA 0.427 63.580 63.100 0.088 0.000 0.763 62 P CB 0.687 32.375 31.700 -0.021 0.000 0.807 63 A N 2.370 125.367 122.820 0.295 0.000 2.594 63 A HA 0.436 4.756 4.320 0.000 0.000 0.291 63 A C -1.032 176.564 177.584 0.019 0.000 1.105 63 A CA -0.683 51.380 52.037 0.044 0.000 0.694 63 A CB 1.207 20.140 19.000 -0.113 0.000 1.291 63 A HN 0.464 nan 8.150 nan 0.000 0.410 64 E N 0.503 120.685 120.200 -0.030 0.000 2.194 64 E HA 0.467 4.817 4.350 0.000 0.000 0.284 64 E C -1.079 175.470 176.600 -0.084 0.000 1.035 64 E CA -0.271 56.109 56.400 -0.035 0.000 0.836 64 E CB 1.446 31.139 29.700 -0.013 0.000 1.070 64 E HN 0.358 nan 8.360 nan 0.000 0.401 65 V N 3.808 123.645 119.914 -0.129 0.000 2.495 65 V HA 0.217 4.337 4.120 0.000 0.000 0.298 65 V C -0.338 175.617 176.094 -0.231 0.000 1.031 65 V CA -0.853 61.326 62.300 -0.202 0.000 0.871 65 V CB 1.937 33.579 31.823 -0.301 0.000 0.988 65 V HN 0.631 nan 8.190 nan 0.000 0.432 66 D N 4.530 124.821 120.400 -0.182 0.000 2.461 66 D HA 0.369 5.009 4.640 0.000 0.000 0.240 66 D C -0.739 175.396 176.300 -0.276 0.000 1.094 66 D CA -0.104 53.807 54.000 -0.148 0.000 0.868 66 D CB 2.499 43.350 40.800 0.084 0.000 1.062 66 D HN 0.378 nan 8.370 nan 0.000 0.530 67 L N 3.662 124.567 121.223 -0.530 0.000 2.265 67 L HA 0.321 4.662 4.340 0.000 0.000 0.289 67 L C -1.286 175.290 176.870 -0.488 0.000 1.033 67 L CA -0.684 53.846 54.840 -0.517 0.000 0.814 67 L CB 0.447 42.075 42.059 -0.718 0.000 1.203 67 L HN 0.200 nan 8.230 nan 0.000 0.423 68 Y N 3.278 123.409 120.300 -0.282 0.000 2.328 68 Y HA 0.574 5.125 4.550 0.000 0.000 0.337 68 Y C 0.450 176.349 175.900 -0.001 0.000 1.008 68 Y CA -0.507 57.534 58.100 -0.098 0.000 1.129 68 Y CB 1.955 40.435 38.460 0.034 0.000 1.185 68 Y HN 0.457 nan 8.280 nan 0.000 0.476 69 T N 1.232 115.861 114.554 0.125 0.000 2.982 69 T HA 0.240 4.590 4.350 0.000 0.000 0.321 69 T C -0.498 174.336 174.700 0.225 0.000 1.229 69 T CA -0.857 61.358 62.100 0.190 0.000 1.044 69 T CB 0.833 69.822 68.868 0.202 0.000 1.184 69 T HN 0.688 nan 8.240 nan 0.000 0.477 70 D N 1.830 122.363 120.400 0.222 0.000 2.358 70 D HA 0.186 4.826 4.640 0.000 0.000 0.224 70 D C 0.658 177.084 176.300 0.211 0.000 1.123 70 D CA -0.220 53.904 54.000 0.205 0.000 0.833 70 D CB 0.159 41.070 40.800 0.184 0.000 0.946 70 D HN 0.291 nan 8.370 nan 0.000 0.505 71 S N 0.169 116.014 115.700 0.241 0.000 2.481 71 S HA -0.094 4.376 4.470 0.000 0.000 0.282 71 S C 1.060 175.753 174.600 0.156 0.000 1.243 71 S CA -0.449 57.881 58.200 0.217 0.000 1.078 71 S CB 0.090 63.430 63.200 0.234 0.000 0.916 71 S HN 0.413 nan 8.310 nan 0.000 0.495 72 H N 5.137 124.249 119.070 0.069 0.000 2.428 72 H HA -0.122 4.435 4.556 0.000 0.000 0.296 72 H C 1.407 176.730 175.328 -0.008 0.000 1.062 72 H CA 1.865 57.913 56.048 0.000 0.000 1.350 72 H CB -0.247 29.529 29.762 0.023 0.000 1.403 72 H HN 0.917 nan 8.280 nan 0.000 0.533 73 Y N 1.388 121.729 120.300 0.069 0.000 2.114 73 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 73 Y C 2.639 178.498 175.900 -0.068 0.000 1.143 73 Y CA 1.607 59.728 58.100 0.035 0.000 1.135 73 Y CB -0.680 37.846 38.460 0.110 0.000 0.980 73 Y HN 0.127 nan 8.280 nan 0.000 0.499 74 L N 0.127 121.347 121.223 -0.006 0.000 2.056 74 L HA -0.218 4.122 4.340 0.000 0.000 0.207 74 L C 2.624 179.166 176.870 -0.547 0.000 1.078 74 L CA 1.824 56.636 54.840 -0.046 0.000 0.749 74 L CB -0.648 41.518 42.059 0.178 0.000 0.901 74 L HN 0.159 nan 8.230 nan 0.000 0.433 75 K N 0.891 120.695 120.400 -0.993 0.000 2.020 75 K HA -0.288 4.033 4.320 0.000 0.000 0.212 75 K C 2.254 178.257 176.600 -0.996 0.000 1.050 75 K CA 1.901 57.193 56.287 -1.657 0.000 0.929 75 K CB -0.081 31.807 32.500 -1.020 0.000 0.714 75 K HN 0.105 nan 8.250 nan 0.000 0.443 76 K N 0.026 119.918 120.400 -0.847 0.000 2.032 76 K HA -0.154 4.167 4.320 0.000 0.000 0.209 76 K C 2.033 177.954 176.600 -1.132 0.000 1.048 76 K CA 1.371 57.152 56.287 -0.843 0.000 0.927 76 K CB -0.252 31.758 32.500 -0.817 0.000 0.712 76 K HN 0.265 nan 8.250 nan 0.000 0.441 77 A N 0.336 122.389 122.820 -1.278 0.000 1.940 77 A HA -0.139 4.181 4.320 0.000 0.000 0.219 77 A C 1.903 178.915 177.584 -0.954 0.000 1.176 77 A CA 1.385 52.527 52.037 -1.493 0.000 0.631 77 A CB -0.654 17.640 19.000 -1.177 0.000 0.814 77 A HN 0.367 nan 8.150 nan 0.000 0.446 78 F N 0.507 120.037 119.950 -0.701 0.000 2.270 78 F HA -0.064 4.464 4.527 0.000 0.000 0.295 78 F C 2.926 178.530 175.800 -0.326 0.000 1.087 78 F CA 1.745 59.479 58.000 -0.442 0.000 1.365 78 F CB -0.640 38.151 39.000 -0.347 0.000 1.056 78 F HN 0.344 nan 8.300 nan 0.000 0.506 79 T N -2.044 112.378 114.554 -0.219 0.000 2.821 79 T HA -0.155 4.196 4.350 0.000 0.000 0.267 79 T C 1.324 175.949 174.700 -0.125 0.000 1.046 79 T CA 1.356 63.370 62.100 -0.144 0.000 1.139 79 T CB -0.488 68.267 68.868 -0.188 0.000 0.871 79 T HN 0.346 nan 8.240 nan 0.000 0.454 80 E N 1.248 121.337 120.200 -0.185 0.000 2.465 80 E HA 0.347 4.697 4.350 0.000 0.000 0.191 80 E C 1.172 177.810 176.600 0.063 0.000 1.053 80 E CA -0.064 56.328 56.400 -0.013 0.000 0.869 80 E CB -0.182 29.615 29.700 0.161 0.000 0.977 80 E HN 0.644 nan 8.360 nan 0.000 0.483 81 G N 1.550 110.305 108.800 -0.075 0.000 2.323 81 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 81 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 81 G C 0.226 175.077 174.900 -0.082 0.000 1.040 81 G CA 0.326 45.360 45.100 -0.110 0.000 0.942 81 G HN 0.310 nan 8.290 nan 0.000 0.506 82 W N -0.403 120.598 121.300 -0.498 0.000 2.355 82 W HA 0.082 4.743 4.660 0.001 0.000 0.309 82 W C 2.635 178.734 176.519 -0.700 0.000 1.206 82 W CA 1.305 58.298 57.345 -0.586 0.000 1.284 82 W CB -0.966 28.072 29.460 -0.705 0.000 1.145 82 W HN 0.397 nan 8.180 nan 0.000 0.502 83 L N -0.143 120.753 121.223 -0.545 0.000 2.012 83 L HA -0.246 4.094 4.340 0.000 0.000 0.210 83 L C 2.418 179.004 176.870 -0.473 0.000 1.073 83 L CA 2.044 56.516 54.840 -0.613 0.000 0.748 83 L CB -0.933 40.806 42.059 -0.533 0.000 0.891 83 L HN 0.047 nan 8.230 nan 0.000 0.431 84 E N 0.047 120.047 120.200 -0.333 0.000 2.204 84 E HA -0.072 4.278 4.350 0.000 0.000 0.194 84 E C 1.232 177.675 176.600 -0.262 0.000 0.989 84 E CA 0.514 56.772 56.400 -0.237 0.000 0.824 84 E CB 0.089 29.692 29.700 -0.162 0.000 0.756 84 E HN 0.421 nan 8.360 nan 0.000 0.477 92 R N 1.297 121.815 120.500 0.029 0.000 2.561 92 R HA 0.472 4.812 4.340 0.000 0.000 0.266 92 R C 0.424 176.672 176.300 -0.087 0.000 1.091 92 R CA -0.286 55.815 56.100 0.001 0.000 0.927 92 R CB 1.717 32.018 30.300 0.002 0.000 1.240 92 R HN 0.176 nan 8.270 nan 0.000 0.449 93 T N 0.410 114.914 114.554 -0.083 0.000 2.701 93 T HA 0.181 4.531 4.350 0.000 0.000 0.303 93 T C 1.521 176.140 174.700 -0.135 0.000 1.030 93 T CA 0.148 62.162 62.100 -0.142 0.000 1.010 93 T CB 0.980 69.784 68.868 -0.106 0.000 1.007 93 T HN 0.671 nan 8.240 nan 0.000 0.532 94 A N 0.791 123.514 122.820 -0.162 0.000 1.948 94 A HA -0.116 4.204 4.320 0.000 0.000 0.220 94 A C 1.971 179.502 177.584 -0.089 0.000 1.177 94 A CA 1.796 53.754 52.037 -0.133 0.000 0.636 94 A CB -1.031 17.886 19.000 -0.138 0.000 0.815 94 A HN 1.014 nan 8.150 nan 0.000 0.449 95 E N -0.877 119.279 120.200 -0.074 0.000 2.370 95 E HA 0.400 4.750 4.350 0.000 0.000 0.194 95 E C 0.715 177.292 176.600 -0.038 0.000 1.057 95 E CA 0.112 56.482 56.400 -0.050 0.000 1.011 95 E CB -0.824 28.852 29.700 -0.040 0.000 1.132 95 E HN 0.713 nan 8.360 nan 0.000 0.450 96 G N 1.845 110.620 108.800 -0.043 0.000 2.273 96 G HA2 -0.363 3.597 3.960 0.000 0.000 0.280 96 G HA3 -0.363 3.597 3.960 0.000 0.000 0.280 96 G C -0.134 174.758 174.900 -0.014 0.000 1.047 96 G CA 0.872 45.956 45.100 -0.027 0.000 0.869 96 G HN 0.424 nan 8.290 nan 0.000 0.502 97 K N 0.068 120.459 120.400 -0.016 0.000 2.203 97 K HA 0.590 4.910 4.320 0.000 0.000 0.251 97 K C -2.404 174.208 176.600 0.019 0.000 0.944 97 K CA -2.493 53.794 56.287 0.001 0.000 0.829 97 K CB 1.814 34.313 32.500 -0.002 0.000 1.125 97 K HN -0.062 nan 8.250 nan 0.000 0.430 98 P HA -0.138 nan 4.420 nan 0.000 0.264 98 P C 0.595 177.951 177.300 0.094 0.000 1.179 98 P CA -0.170 62.972 63.100 0.071 0.000 0.763 98 P CB 0.570 32.308 31.700 0.064 0.000 0.806 99 V N 2.747 122.749 119.914 0.146 0.000 2.232 99 V HA -0.193 3.927 4.120 0.000 0.000 0.241 99 V C 0.972 177.196 176.094 0.217 0.000 1.036 99 V CA 1.570 63.974 62.300 0.174 0.000 0.993 99 V CB -0.858 31.154 31.823 0.315 0.000 0.639 99 V HN 0.771 nan 8.190 nan 0.000 0.459 100 K N -0.461 120.120 120.400 0.302 0.000 2.734 100 K HA -0.083 4.237 4.320 0.000 0.000 0.772 100 K C -0.681 176.192 176.600 0.456 0.000 1.047 100 K CA 0.355 56.835 56.287 0.321 0.000 0.941 100 K CB -0.572 32.125 32.500 0.328 0.000 2.317 100 K HN 0.606 nan 8.250 nan 0.000 0.313 101 N N 1.905 120.801 118.700 0.327 0.000 2.741 101 N HA -0.230 4.510 4.740 0.000 0.000 0.250 101 N C 1.005 176.732 175.510 0.360 0.000 1.115 101 N CA 1.619 54.833 53.050 0.273 0.000 0.724 101 N CB -0.972 37.658 38.487 0.238 0.000 1.090 101 N HN 0.847 nan 8.380 nan 0.000 0.558 102 R N 0.456 121.196 120.500 0.400 0.000 2.152 102 R HA -0.145 4.195 4.340 0.000 0.000 0.232 102 R C 1.430 177.806 176.300 0.127 0.000 1.117 102 R CA 1.753 58.097 56.100 0.407 0.000 0.981 102 R CB -0.415 30.022 30.300 0.228 0.000 0.870 102 R HN 0.371 nan 8.270 nan 0.000 0.451 103 D N 1.968 122.404 120.400 0.061 0.000 2.123 103 D HA -0.211 4.429 4.640 0.000 0.000 0.196 103 D C 1.987 178.289 176.300 0.003 0.000 0.992 103 D CA 1.209 55.206 54.000 -0.006 0.000 0.833 103 D CB -0.349 40.452 40.800 0.001 0.000 0.954 103 D HN 0.390 nan 8.370 nan 0.000 0.455 104 L N -1.436 119.783 121.223 -0.007 0.000 2.179 104 L HA 0.030 4.370 4.340 0.000 0.000 0.208 104 L C 2.678 179.522 176.870 -0.043 0.000 1.096 104 L CA 0.541 55.330 54.840 -0.086 0.000 0.779 104 L CB -0.516 41.424 42.059 -0.198 0.000 0.922 104 L HN 0.038 nan 8.230 nan 0.000 0.443 105 W N 0.855 122.256 121.300 0.169 0.000 2.363 105 W HA -0.212 4.448 4.660 0.000 0.000 0.296 105 W C 2.612 179.266 176.519 0.226 0.000 1.212 105 W CA 1.160 58.651 57.345 0.244 0.000 1.260 105 W CB -0.035 29.691 29.460 0.443 0.000 1.131 105 W HN 0.194 nan 8.180 nan 0.000 0.530 106 E N 0.463 120.838 120.200 0.292 0.000 2.077 106 E HA -0.219 4.131 4.350 0.000 0.000 0.193 106 E C 2.263 178.929 176.600 0.110 0.000 0.989 106 E CA 1.417 57.883 56.400 0.109 0.000 0.800 106 E CB -0.249 29.373 29.700 -0.129 0.000 0.746 106 E HN 0.175 nan 8.360 nan 0.000 0.452 107 A N 0.961 123.826 122.820 0.074 0.000 1.933 107 A HA -0.157 4.163 4.320 0.000 0.000 0.218 107 A C 2.109 179.742 177.584 0.082 0.000 1.175 107 A CA 1.201 53.265 52.037 0.045 0.000 0.628 107 A CB -0.571 18.429 19.000 -0.001 0.000 0.814 107 A HN 0.384 nan 8.150 nan 0.000 0.444 108 L N -0.255 121.048 121.223 0.132 0.000 2.056 108 L HA -0.050 4.290 4.340 0.000 0.000 0.207 108 L C 2.252 179.266 176.870 0.241 0.000 1.078 108 L CA 1.499 56.455 54.840 0.193 0.000 0.749 108 L CB -0.487 41.736 42.059 0.273 0.000 0.901 108 L HN 0.398 nan 8.230 nan 0.000 0.433 109 L N -1.278 120.101 121.223 0.259 0.000 2.042 109 L HA -0.260 4.080 4.340 0.000 0.000 0.210 109 L C 2.509 179.471 176.870 0.153 0.000 1.076 109 L CA 1.409 56.385 54.840 0.227 0.000 0.749 109 L CB -0.552 41.651 42.059 0.241 0.000 0.893 109 L HN 0.316 nan 8.230 nan 0.000 0.432 110 L N -0.646 120.647 121.223 0.116 0.000 2.056 110 L HA -0.159 4.182 4.340 0.000 0.000 0.207 110 L C 2.842 179.747 176.870 0.058 0.000 1.078 110 L CA 1.067 55.948 54.840 0.067 0.000 0.749 110 L CB -0.665 41.420 42.059 0.043 0.000 0.901 110 L HN 0.223 nan 8.230 nan 0.000 0.433 111 A N -0.340 122.526 122.820 0.077 0.000 1.972 111 A HA -0.191 4.129 4.320 0.000 0.000 0.219 111 A C 2.265 179.926 177.584 0.128 0.000 1.169 111 A CA 1.586 53.669 52.037 0.078 0.000 0.635 111 A CB -0.399 18.638 19.000 0.061 0.000 0.810 111 A HN 0.369 nan 8.150 nan 0.000 0.446 112 M N -0.917 118.772 119.600 0.149 0.000 2.288 112 M HA 0.012 4.492 4.480 0.000 0.000 0.266 112 M C 2.481 178.833 176.300 0.087 0.000 1.072 112 M CA 0.815 56.217 55.300 0.170 0.000 1.132 112 M CB -0.367 32.372 32.600 0.232 0.000 1.386 112 M HN 0.453 nan 8.290 nan 0.000 0.432 113 A N 1.553 124.399 122.820 0.042 0.000 1.929 113 A HA -0.187 4.133 4.320 0.000 0.000 0.221 113 A C -0.238 177.282 177.584 -0.108 0.000 1.211 113 A CA 2.043 54.072 52.037 -0.013 0.000 0.657 113 A CB -2.215 16.779 19.000 -0.009 0.000 0.827 113 A HN 0.384 nan 8.150 nan 0.000 0.462 114 P HA 0.043 nan 4.420 nan 0.000 0.233 114 P C 0.131 177.117 177.300 -0.522 0.000 1.167 114 P CA 0.765 63.597 63.100 -0.447 0.000 0.770 114 P CB 0.064 31.386 31.700 -0.632 0.000 0.837 115 H N -0.827 118.227 119.070 -0.027 0.000 2.737 115 H HA 0.422 4.979 4.556 0.001 0.000 0.358 115 H C 0.226 175.530 175.328 -0.041 0.000 1.187 115 H CA -0.774 55.246 56.048 -0.046 0.000 1.221 115 H CB 1.346 31.063 29.762 -0.075 0.000 1.799 115 H HN -0.192 nan 8.280 nan 0.000 0.568 116 R N 1.319 121.870 120.500 0.086 0.000 2.280 116 R HA 0.344 4.684 4.340 0.000 0.000 0.326 116 R C -0.848 175.432 176.300 -0.034 0.000 1.080 116 R CA -0.495 55.617 56.100 0.020 0.000 1.002 116 R CB 0.614 30.917 30.300 0.005 0.000 1.136 116 R HN 0.173 nan 8.270 nan 0.000 0.509 117 V N 4.358 124.238 119.914 -0.057 0.000 2.407 117 V HA 0.348 4.468 4.120 0.000 0.000 0.278 117 V C 0.440 176.371 176.094 -0.273 0.000 1.037 117 V CA -0.638 61.528 62.300 -0.223 0.000 0.900 117 V CB 1.389 33.041 31.823 -0.285 0.000 0.983 117 V HN 0.611 nan 8.190 nan 0.000 0.459 118 R N 4.246 124.497 120.500 -0.416 0.000 2.310 118 R HA 0.525 4.866 4.340 0.000 0.000 0.324 118 R C -1.236 174.538 176.300 -0.878 0.000 0.955 118 R CA -0.382 55.441 56.100 -0.463 0.000 0.830 118 R CB 1.437 31.529 30.300 -0.348 0.000 1.154 118 R HN 0.506 nan 8.270 nan 0.000 0.458 119 F N 2.210 121.670 119.950 -0.816 0.000 2.375 119 F HA 0.259 4.786 4.527 -0.000 0.000 0.333 119 F C 0.963 175.922 175.800 -1.402 0.000 1.104 119 F CA -0.038 57.289 58.000 -1.122 0.000 1.149 119 F CB 0.978 39.216 39.000 -1.270 0.000 1.190 119 F HN 0.289 nan 8.300 nan 0.000 0.533 120 H N 3.992 122.564 119.070 -0.829 0.000 3.036 120 H HA 0.211 4.767 4.556 0.000 0.000 0.295 120 H C -1.227 173.775 175.328 -0.543 0.000 1.124 120 H CA -0.707 54.945 56.048 -0.660 0.000 1.507 120 H CB 0.507 29.693 29.762 -0.960 0.000 1.591 120 H HN 0.433 nan 8.280 nan 0.000 0.510 121 F N 3.018 122.964 119.950 -0.007 0.000 2.413 121 F HA 0.175 4.701 4.527 -0.000 0.000 0.359 121 F C 1.170 176.981 175.800 0.018 0.000 1.122 121 F CA -0.897 57.101 58.000 -0.003 0.000 1.160 121 F CB 0.778 39.749 39.000 -0.047 0.000 1.146 121 F HN 0.200 nan 8.300 nan 0.000 0.514 122 V N 1.288 121.278 119.914 0.126 0.000 2.863 122 V HA 0.407 4.527 4.120 0.000 0.000 0.307 122 V C 0.962 177.115 176.094 0.098 0.000 1.061 122 V CA -0.987 61.325 62.300 0.020 0.000 1.024 122 V CB 1.692 33.272 31.823 -0.404 0.000 1.049 122 V HN 0.771 nan 8.190 nan 0.000 0.471 123 K N 1.979 122.457 120.400 0.129 0.000 1.973 123 K HA 0.232 4.552 4.320 0.000 0.000 0.212 123 K C 0.968 177.637 176.600 0.115 0.000 1.047 123 K CA 1.730 58.095 56.287 0.130 0.000 0.937 123 K CB -0.303 32.279 32.500 0.137 0.000 0.721 123 K HN 1.018 nan 8.250 nan 0.000 0.440 124 G N -2.271 106.621 108.800 0.153 0.000 2.846 124 G HA2 0.169 4.129 3.960 0.000 0.000 0.299 124 G HA3 0.169 4.129 3.960 0.000 0.000 0.299 124 G C -0.315 174.751 174.900 0.277 0.000 1.242 124 G CA -0.511 44.650 45.100 0.101 0.000 0.800 124 G HN 0.243 nan 8.290 nan 0.000 0.538 125 H N 0.058 119.223 119.070 0.159 0.000 2.470 125 H HA 0.304 4.859 4.556 -0.001 0.000 0.289 125 H C 1.929 177.344 175.328 0.144 0.000 1.033 125 H CA 0.176 56.318 56.048 0.157 0.000 1.331 125 H CB 0.232 30.047 29.762 0.087 0.000 1.414 125 H HN 0.486 nan 8.280 nan 0.000 0.545 126 A N 1.234 124.186 122.820 0.219 0.000 2.561 126 A HA 0.253 4.574 4.320 0.000 0.000 0.251 126 A C 1.540 179.100 177.584 -0.040 0.000 1.062 126 A CA 0.844 52.932 52.037 0.086 0.000 0.761 126 A CB -0.839 18.198 19.000 0.062 0.000 0.986 126 A HN 0.676 nan 8.150 nan 0.000 0.510 127 G N 2.224 110.940 108.800 -0.140 0.000 2.148 127 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 127 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 127 G C 0.002 174.545 174.900 -0.595 0.000 0.981 127 G CA 0.891 45.785 45.100 -0.344 0.000 0.670 127 G HN 1.332 nan 8.290 nan 0.000 0.528 128 H N -0.369 118.699 119.070 -0.004 0.000 2.429 128 H HA 0.314 4.870 4.556 0.000 0.000 0.231 128 H C -1.351 173.907 175.328 -0.117 0.000 1.416 128 H CA -1.052 54.968 56.048 -0.047 0.000 1.443 128 H CB 1.424 31.224 29.762 0.063 0.000 1.591 128 H HN 0.182 nan 8.280 nan 0.000 0.507 129 P HA -0.197 nan 4.420 nan 0.000 0.218 129 P C 0.843 177.997 177.300 -0.243 0.000 1.148 129 P CA 1.233 64.237 63.100 -0.160 0.000 0.822 129 P CB 0.698 32.300 31.700 -0.164 0.000 0.784 130 E N 0.037 119.982 120.200 -0.426 0.000 2.150 130 E HA -0.128 4.222 4.350 0.000 0.000 0.193 130 E C 1.884 178.308 176.600 -0.293 0.000 0.985 130 E CA 1.133 57.188 56.400 -0.576 0.000 0.814 130 E CB -0.844 27.908 29.700 -1.579 0.000 0.752 130 E HN 0.364 nan 8.360 nan 0.000 0.466 131 N N 0.247 118.850 118.700 -0.162 0.000 2.270 131 N HA -0.122 4.618 4.740 0.000 0.000 0.181 131 N C 1.566 176.948 175.510 -0.214 0.000 1.016 131 N CA 0.926 53.972 53.050 -0.007 0.000 0.870 131 N CB 0.056 38.633 38.487 0.150 0.000 0.979 131 N HN 0.188 nan 8.380 nan 0.000 0.431 132 E N 1.059 121.067 120.200 -0.321 0.000 2.106 132 E HA -0.111 4.239 4.350 0.000 0.000 0.192 132 E C 1.653 178.078 176.600 -0.292 0.000 0.984 132 E CA 0.782 56.858 56.400 -0.541 0.000 0.806 132 E CB 0.195 29.727 29.700 -0.279 0.000 0.750 132 E HN 0.304 nan 8.360 nan 0.000 0.458 133 R N -0.024 120.366 120.500 -0.183 0.000 2.092 133 R HA -0.047 4.293 4.340 0.000 0.000 0.231 133 R C 2.372 178.633 176.300 -0.066 0.000 1.119 133 R CA 0.932 56.964 56.100 -0.113 0.000 0.970 133 R CB -0.246 29.989 30.300 -0.108 0.000 0.864 133 R HN 0.150 nan 8.270 nan 0.000 0.440 134 A N 1.503 124.298 122.820 -0.041 0.000 1.930 134 A HA -0.216 4.105 4.320 0.000 0.000 0.217 134 A C 1.798 179.403 177.584 0.036 0.000 1.175 134 A CA 1.803 53.865 52.037 0.043 0.000 0.627 134 A CB -0.425 18.645 19.000 0.117 0.000 0.815 134 A HN 0.286 nan 8.150 nan 0.000 0.443 135 D N -0.247 120.139 120.400 -0.024 0.000 2.117 135 D HA -0.164 4.476 4.640 0.000 0.000 0.197 135 D C 1.835 178.146 176.300 0.017 0.000 0.987 135 D CA 1.718 55.728 54.000 0.016 0.000 0.829 135 D CB -0.212 40.562 40.800 -0.044 0.000 0.961 135 D HN 0.617 nan 8.370 nan 0.000 0.460 136 E N -0.241 119.945 120.200 -0.024 0.000 2.077 136 E HA -0.137 4.213 4.350 0.000 0.000 0.193 136 E C 2.395 178.992 176.600 -0.005 0.000 0.989 136 E CA 0.582 56.975 56.400 -0.012 0.000 0.800 136 E CB -0.104 29.578 29.700 -0.031 0.000 0.746 136 E HN 0.373 nan 8.360 nan 0.000 0.452 137 L N 0.639 121.860 121.223 -0.003 0.000 2.046 137 L HA -0.202 4.138 4.340 0.000 0.000 0.208 137 L C 2.607 179.474 176.870 -0.005 0.000 1.077 137 L CA 1.070 55.907 54.840 -0.006 0.000 0.747 137 L CB -0.468 41.597 42.059 0.010 0.000 0.896 137 L HN 0.162 nan 8.230 nan 0.000 0.432 138 A N 0.097 122.934 122.820 0.029 0.000 1.902 138 A HA -0.218 4.102 4.320 0.000 0.000 0.217 138 A C 2.347 179.946 177.584 0.025 0.000 1.181 138 A CA 1.599 53.660 52.037 0.040 0.000 0.623 138 A CB -0.457 18.603 19.000 0.101 0.000 0.818 138 A HN 0.308 nan 8.150 nan 0.000 0.443 139 R N -0.501 120.017 120.500 0.029 0.000 2.081 139 R HA -0.029 4.311 4.340 0.000 0.000 0.235 139 R C 2.456 178.758 176.300 0.004 0.000 1.131 139 R CA 1.219 57.333 56.100 0.023 0.000 0.960 139 R CB -0.448 29.870 30.300 0.030 0.000 0.856 139 R HN 0.513 nan 8.270 nan 0.000 0.436 140 A N 1.060 123.875 122.820 -0.008 0.000 1.902 140 A HA -0.101 4.219 4.320 0.000 0.000 0.217 140 A C 2.346 179.910 177.584 -0.034 0.000 1.181 140 A CA 1.650 53.674 52.037 -0.021 0.000 0.623 140 A CB -0.727 18.257 19.000 -0.027 0.000 0.818 140 A HN 0.392 nan 8.150 nan 0.000 0.443 141 A N -0.197 122.594 122.820 -0.049 0.000 1.933 141 A HA 0.178 4.498 4.320 0.000 0.000 0.218 141 A C 2.407 179.957 177.584 -0.056 0.000 1.175 141 A CA 1.912 53.902 52.037 -0.078 0.000 0.628 141 A CB -0.867 18.054 19.000 -0.132 0.000 0.814 141 A HN 1.082 nan 8.150 nan 0.000 0.444 142 A N -0.795 122.012 122.820 -0.021 0.000 2.121 142 A HA 0.020 4.340 4.320 0.000 0.000 0.218 142 A C 2.072 179.651 177.584 -0.008 0.000 1.154 142 A CA 1.394 53.430 52.037 -0.000 0.000 0.679 142 A CB -0.529 18.483 19.000 0.021 0.000 0.795 142 A HN 0.543 nan 8.150 nan 0.000 0.458 143 M N -0.407 119.184 119.600 -0.014 0.000 2.492 143 M HA 0.017 4.498 4.480 0.000 0.000 0.262 143 M C -0.174 176.114 176.300 -0.020 0.000 1.090 143 M CA 0.688 55.980 55.300 -0.013 0.000 1.110 143 M CB 0.074 32.666 32.600 -0.012 0.000 1.407 143 M HN 0.230 nan 8.290 nan 0.000 0.470 144 N N 0.989 119.670 118.700 -0.033 0.000 2.703 144 N HA 0.278 5.018 4.740 0.000 0.000 0.283 144 N C -2.666 172.810 175.510 -0.058 0.000 1.851 144 N CA -0.649 52.378 53.050 -0.039 0.000 0.826 144 N CB 0.912 39.374 38.487 -0.042 0.000 1.239 144 N HN 0.113 nan 8.380 nan 0.000 0.495 145 P HA 0.200 nan 4.420 nan 0.000 0.280 145 P C 0.499 177.757 177.300 -0.071 0.000 1.244 145 P CA 0.026 63.082 63.100 -0.074 0.000 0.784 145 P CB 1.461 33.144 31.700 -0.028 0.000 0.913 146 T N -0.661 113.825 114.554 -0.113 0.000 2.993 146 T HA 0.217 4.568 4.350 0.000 0.000 0.260 146 T C 0.670 175.317 174.700 -0.088 0.000 0.939 146 T CA -0.113 61.939 62.100 -0.081 0.000 0.886 146 T CB -0.134 68.689 68.868 -0.075 0.000 1.209 146 T HN 0.160 nan 8.240 nan 0.000 0.518 147 L N 2.030 123.146 121.223 -0.178 0.000 2.357 147 L HA 0.573 4.913 4.340 0.000 0.000 0.273 147 L C -0.087 176.802 176.870 0.031 0.000 1.080 147 L CA -0.961 53.786 54.840 -0.154 0.000 0.803 147 L CB 1.110 42.906 42.059 -0.438 0.000 1.174 147 L HN 0.195 nan 8.230 nan 0.000 0.443 148 E N 0.882 121.163 120.200 0.135 0.000 2.249 148 E HA 0.117 4.468 4.350 0.000 0.000 0.280 148 E C -1.025 175.778 176.600 0.338 0.000 1.016 148 E CA -0.598 55.925 56.400 0.205 0.000 0.830 148 E CB 1.532 31.310 29.700 0.131 0.000 1.081 148 E HN 0.356 nan 8.360 nan 0.000 0.395 149 D N 2.751 123.339 120.400 0.313 0.000 2.524 149 D HA 0.058 4.698 4.640 0.000 0.000 0.222 149 D C 0.432 176.820 176.300 0.147 0.000 1.142 149 D CA -0.192 53.902 54.000 0.156 0.000 0.973 149 D CB 0.340 41.117 40.800 -0.038 0.000 1.025 149 D HN 0.277 nan 8.370 nan 0.000 0.519 150 T N 1.300 115.932 114.554 0.131 0.000 2.653 150 T HA -0.166 4.185 4.350 0.000 0.000 0.268 150 T C 1.902 176.653 174.700 0.084 0.000 1.035 150 T CA 1.559 63.719 62.100 0.099 0.000 1.154 150 T CB -0.315 68.599 68.868 0.076 0.000 0.862 150 T HN 0.534 nan 8.240 nan 0.000 0.441 151 G N -0.171 108.671 108.800 0.071 0.000 2.535 151 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 151 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 151 G C 0.431 175.396 174.900 0.108 0.000 1.122 151 G CA -0.210 44.927 45.100 0.062 0.000 0.769 151 G HN 0.675 nan 8.290 nan 0.000 0.549 152 Y N 1.763 122.057 120.300 -0.009 0.000 2.754 152 Y HA 0.314 4.865 4.550 0.001 0.000 0.349 152 Y C 0.362 176.268 175.900 0.011 0.000 1.179 152 Y CA -0.091 58.006 58.100 -0.004 0.000 1.538 152 Y CB -0.107 38.349 38.460 -0.005 0.000 1.200 152 Y HN 0.322 nan 8.280 nan 0.000 0.522 153 Q N 0.000 119.898 119.800 0.163 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.899 55.803 0.160 0.000 1.022 153 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481