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 2qsp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 L N 1.747 122.937 121.223 -0.055 0.000 2.431 2 L HA 0.598 4.911 4.340 -0.045 0.000 0.260 2 L C 0.446 177.286 176.870 -0.050 0.000 1.098 2 L CA 0.226 55.029 54.840 -0.063 0.000 0.800 2 L CB 0.820 42.824 42.059 -0.091 0.000 1.210 2 L HN 0.785 nan 8.230 nan 0.000 0.465 3 T N -1.859 112.666 114.554 -0.047 0.000 2.856 3 T HA 0.282 4.605 4.350 -0.045 0.000 0.306 3 T C 1.319 175.994 174.700 -0.040 0.000 1.062 3 T CA -0.053 62.024 62.100 -0.038 0.000 1.083 3 T CB 0.518 69.366 68.868 -0.033 0.000 0.984 3 T HN 0.652 nan 8.240 nan 0.000 0.542 4 A N 0.719 123.520 122.820 -0.032 0.000 1.917 4 A HA -0.159 4.134 4.320 -0.045 0.000 0.219 4 A C 2.338 179.905 177.584 -0.029 0.000 1.182 4 A CA 2.020 54.039 52.037 -0.030 0.000 0.633 4 A CB -1.057 17.929 19.000 -0.023 0.000 0.819 4 A HN 1.012 nan 8.150 nan 0.000 0.448 5 E N -0.634 119.550 120.200 -0.026 0.000 2.107 5 E HA -0.162 4.161 4.350 -0.045 0.000 0.191 5 E C 1.967 178.548 176.600 -0.032 0.000 0.982 5 E CA 0.946 57.332 56.400 -0.023 0.000 0.809 5 E CB -0.071 29.619 29.700 -0.017 0.000 0.756 5 E HN 0.769 nan 8.360 nan 0.000 0.459 6 E N 0.602 120.774 120.200 -0.046 0.000 2.085 6 E HA -0.207 4.116 4.350 -0.045 0.000 0.194 6 E C 2.064 178.613 176.600 -0.085 0.000 0.994 6 E CA 1.099 57.457 56.400 -0.070 0.000 0.801 6 E CB 0.018 29.668 29.700 -0.083 0.000 0.743 6 E HN 0.139 nan 8.360 nan 0.000 0.453 7 K N 0.487 120.843 120.400 -0.074 0.000 2.063 7 K HA -0.148 4.146 4.320 -0.045 0.000 0.208 7 K C 2.234 178.807 176.600 -0.044 0.000 1.048 7 K CA 1.130 57.372 56.287 -0.076 0.000 0.928 7 K CB -0.175 32.287 32.500 -0.063 0.000 0.713 7 K HN 0.066 nan 8.250 nan 0.000 0.442 8 A N 1.599 124.405 122.820 -0.023 0.000 1.902 8 A HA -0.126 4.167 4.320 -0.045 0.000 0.217 8 A C 2.397 179.999 177.584 0.030 0.000 1.181 8 A CA 1.865 53.904 52.037 0.005 0.000 0.623 8 A CB -0.681 18.322 19.000 0.005 0.000 0.818 8 A HN 0.340 nan 8.150 nan 0.000 0.443 9 A N -0.735 122.094 122.820 0.016 0.000 1.877 9 A HA -0.007 4.286 4.320 -0.045 0.000 0.216 9 A C 2.262 179.907 177.584 0.101 0.000 1.186 9 A CA 1.811 53.876 52.037 0.047 0.000 0.620 9 A CB -0.951 18.051 19.000 0.004 0.000 0.822 9 A HN 0.378 nan 8.150 nan 0.000 0.443 10 V N -0.339 119.578 119.914 0.005 0.000 2.358 10 V HA -0.212 3.881 4.120 -0.045 0.000 0.246 10 V C 2.783 179.009 176.094 0.221 0.000 1.047 10 V CA 2.481 64.776 62.300 -0.009 0.000 1.035 10 V CB -1.048 30.542 31.823 -0.388 0.000 0.658 10 V HN 0.631 nan 8.190 nan 0.000 0.452 11 T N 0.421 115.046 114.554 0.119 0.000 2.652 11 T HA -0.227 4.096 4.350 -0.045 0.000 0.267 11 T C 2.059 176.889 174.700 0.216 0.000 1.039 11 T CA 1.782 63.978 62.100 0.160 0.000 1.153 11 T CB -0.532 68.380 68.868 0.073 0.000 0.863 11 T HN 0.579 nan 8.240 nan 0.000 0.428 12 A N 0.947 123.873 122.820 0.178 0.000 1.892 12 A HA -0.121 4.172 4.320 -0.045 0.000 0.218 12 A C 2.073 179.787 177.584 0.217 0.000 1.188 12 A CA 1.855 53.993 52.037 0.168 0.000 0.631 12 A CB -1.069 18.017 19.000 0.143 0.000 0.822 12 A HN 0.542 nan 8.150 nan 0.000 0.447 13 F N -1.242 118.814 119.950 0.177 0.000 2.163 13 F HA -0.130 4.369 4.527 -0.045 0.000 0.297 13 F C 2.200 178.080 175.800 0.133 0.000 1.094 13 F CA 1.511 59.603 58.000 0.154 0.000 1.290 13 F CB -0.265 38.890 39.000 0.258 0.000 1.017 13 F HN 0.518 nan 8.300 nan 0.000 0.483 14 W N 1.656 123.012 121.300 0.093 0.000 2.350 14 W HA -0.166 4.467 4.660 -0.045 0.000 0.289 14 W C 2.132 178.558 176.519 -0.154 0.000 1.215 14 W CA 1.393 58.717 57.345 -0.033 0.000 1.236 14 W CB -0.773 28.802 29.460 0.190 0.000 1.130 14 W HN 0.209 nan 8.180 nan 0.000 0.541 15 G N 0.881 109.670 108.800 -0.020 0.000 2.485 15 G HA2 -0.318 3.615 3.960 -0.045 0.000 0.221 15 G HA3 -0.318 3.615 3.960 -0.045 0.000 0.221 15 G C 1.456 176.224 174.900 -0.220 0.000 1.115 15 G CA 1.059 46.109 45.100 -0.084 0.000 0.751 15 G HN 0.293 nan 8.290 nan 0.000 0.567 16 K N -0.279 119.909 120.400 -0.354 0.000 2.365 16 K HA 0.172 4.465 4.320 -0.045 0.000 0.197 16 K C 0.550 176.983 176.600 -0.279 0.000 1.042 16 K CA -0.253 55.856 56.287 -0.297 0.000 0.987 16 K CB 0.415 32.715 32.500 -0.333 0.000 0.779 16 K HN 0.138 nan 8.250 nan 0.000 0.484 17 V N 3.614 123.172 119.914 -0.593 0.000 2.450 17 V HA -0.043 4.050 4.120 -0.045 0.000 0.281 17 V C 0.465 176.343 176.094 -0.359 0.000 1.019 17 V CA 0.020 61.990 62.300 -0.549 0.000 1.062 17 V CB 0.291 31.373 31.823 -1.234 0.000 0.979 17 V HN 0.157 nan 8.190 nan 0.000 0.477 18 K N 4.331 124.624 120.400 -0.178 0.000 2.378 18 K HA 0.066 4.359 4.320 -0.045 0.000 0.288 18 K C 1.271 177.780 176.600 -0.152 0.000 1.057 18 K CA 0.028 56.226 56.287 -0.148 0.000 0.971 18 K CB 1.412 33.843 32.500 -0.115 0.000 0.975 18 K HN 0.703 nan 8.250 nan 0.000 0.475 19 V N 0.280 120.118 119.914 -0.127 0.000 2.688 19 V HA -0.227 3.866 4.120 -0.045 0.000 0.256 19 V C 0.901 176.971 176.094 -0.040 0.000 1.084 19 V CA 2.048 64.300 62.300 -0.080 0.000 1.103 19 V CB -0.505 31.295 31.823 -0.039 0.000 0.688 19 V HN 0.732 nan 8.190 nan 0.000 0.480 20 D N -2.202 118.170 120.400 -0.046 0.000 2.469 20 D HA 0.118 4.731 4.640 -0.045 0.000 0.215 20 D C 1.661 177.942 176.300 -0.032 0.000 1.154 20 D CA 0.141 54.124 54.000 -0.027 0.000 0.832 20 D CB 0.176 40.964 40.800 -0.020 0.000 1.008 20 D HN 0.421 nan 8.370 nan 0.000 0.506 21 E N 0.557 120.726 120.200 -0.052 0.000 2.207 21 E HA 0.060 4.383 4.350 -0.045 0.000 0.197 21 E C 1.965 178.535 176.600 -0.049 0.000 0.914 21 E CA 0.326 56.694 56.400 -0.054 0.000 0.914 21 E CB 0.238 29.891 29.700 -0.079 0.000 0.893 21 E HN 0.075 nan 8.360 nan 0.000 0.479 22 V N 1.216 121.091 119.914 -0.066 0.000 2.332 22 V HA -0.238 3.855 4.120 -0.045 0.000 0.248 22 V C 2.433 178.511 176.094 -0.026 0.000 1.055 22 V CA 2.175 64.438 62.300 -0.062 0.000 1.038 22 V CB -0.994 30.771 31.823 -0.097 0.000 0.651 22 V HN 0.388 nan 8.190 nan 0.000 0.450 23 G N -0.200 108.603 108.800 0.005 0.000 2.421 23 G HA2 -0.168 3.766 3.960 -0.045 0.000 0.216 23 G HA3 -0.168 3.766 3.960 -0.045 0.000 0.216 23 G C 1.625 176.553 174.900 0.046 0.000 1.171 23 G CA 0.930 46.061 45.100 0.051 0.000 0.775 23 G HN 0.597 nan 8.290 nan 0.000 0.543 24 G N 0.188 109.005 108.800 0.028 0.000 2.422 24 G HA2 -0.148 3.785 3.960 -0.045 0.000 0.218 24 G HA3 -0.148 3.785 3.960 -0.045 0.000 0.218 24 G C 1.540 176.445 174.900 0.010 0.000 1.146 24 G CA 1.167 46.283 45.100 0.027 0.000 0.769 24 G HN 0.535 nan 8.290 nan 0.000 0.547 25 E N 0.398 120.594 120.200 -0.007 0.000 2.047 25 E HA 0.000 4.323 4.350 -0.045 0.000 0.191 25 E C 2.817 179.411 176.600 -0.010 0.000 0.987 25 E CA 0.862 57.250 56.400 -0.019 0.000 0.799 25 E CB -0.208 29.469 29.700 -0.038 0.000 0.752 25 E HN 0.304 nan 8.360 nan 0.000 0.449 26 A N 1.798 124.617 122.820 -0.001 0.000 1.883 26 A HA -0.185 4.108 4.320 -0.045 0.000 0.217 26 A C 2.268 179.874 177.584 0.038 0.000 1.186 26 A CA 1.194 53.240 52.037 0.015 0.000 0.624 26 A CB -0.839 18.166 19.000 0.009 0.000 0.822 26 A HN 0.424 nan 8.150 nan 0.000 0.444 27 L N -0.701 120.550 121.223 0.046 0.000 2.017 27 L HA -0.144 4.169 4.340 -0.045 0.000 0.208 27 L C 2.618 179.474 176.870 -0.022 0.000 1.073 27 L CA 1.772 56.632 54.840 0.033 0.000 0.745 27 L CB -0.933 41.157 42.059 0.051 0.000 0.894 27 L HN 0.490 nan 8.230 nan 0.000 0.432 28 G N -0.549 108.240 108.800 -0.017 0.000 2.446 28 G HA2 -0.286 3.648 3.960 -0.045 0.000 0.217 28 G HA3 -0.286 3.648 3.960 -0.045 0.000 0.217 28 G C 1.660 176.538 174.900 -0.036 0.000 1.168 28 G CA 0.584 45.665 45.100 -0.031 0.000 0.771 28 G HN 0.319 nan 8.290 nan 0.000 0.551 29 R N -0.639 119.847 120.500 -0.024 0.000 2.096 29 R HA 0.008 4.321 4.340 -0.045 0.000 0.235 29 R C 2.523 178.804 176.300 -0.033 0.000 1.127 29 R CA 1.044 57.122 56.100 -0.036 0.000 0.968 29 R CB -0.510 29.777 30.300 -0.022 0.000 0.861 29 R HN 0.363 nan 8.270 nan 0.000 0.440 30 L N 1.120 122.362 121.223 0.032 0.000 2.013 30 L HA -0.206 4.107 4.340 -0.045 0.000 0.212 30 L C 1.940 178.819 176.870 0.014 0.000 1.073 30 L CA 1.759 56.667 54.840 0.112 0.000 0.753 30 L CB -0.271 41.857 42.059 0.114 0.000 0.890 30 L HN 0.140 nan 8.230 nan 0.000 0.432 31 L N -2.167 119.029 121.223 -0.045 0.000 2.141 31 L HA -0.149 4.164 4.340 -0.045 0.000 0.209 31 L C 2.313 179.128 176.870 -0.092 0.000 1.094 31 L CA 0.586 55.383 54.840 -0.071 0.000 0.763 31 L CB -0.626 41.382 42.059 -0.085 0.000 0.908 31 L HN 0.103 nan 8.230 nan 0.000 0.437 32 V N -0.952 118.902 119.914 -0.100 0.000 2.346 32 V HA -0.164 3.929 4.120 -0.045 0.000 0.244 32 V C 2.304 178.287 176.094 -0.186 0.000 1.037 32 V CA 1.253 63.487 62.300 -0.110 0.000 1.029 32 V CB 0.132 31.902 31.823 -0.088 0.000 0.663 32 V HN 0.162 nan 8.190 nan 0.000 0.454 33 V N -1.424 118.310 119.914 -0.300 0.000 2.488 33 V HA -0.095 3.998 4.120 -0.045 0.000 0.246 33 V C 0.673 176.303 176.094 -0.773 0.000 1.046 33 V CA 1.243 63.206 62.300 -0.562 0.000 1.053 33 V CB -0.495 30.869 31.823 -0.766 0.000 0.679 33 V HN 0.618 nan 8.190 nan 0.000 0.458 34 Y N -0.828 119.276 120.300 -0.328 0.000 2.837 34 Y HA 0.406 4.930 4.550 -0.044 0.000 0.356 34 Y C -2.024 173.382 175.900 -0.823 0.000 1.035 34 Y CA -2.772 54.836 58.100 -0.820 0.000 1.165 34 Y CB 0.484 38.268 38.460 -1.127 0.000 1.147 34 Y HN 0.171 nan 8.280 nan 0.000 0.628 35 P HA -0.156 nan 4.420 nan 0.000 0.222 35 P C 1.274 178.578 177.300 0.005 0.000 1.147 35 P CA 1.423 64.473 63.100 -0.084 0.000 0.790 35 P CB -0.046 31.676 31.700 0.036 0.000 0.780 36 W N 0.181 121.565 121.300 0.139 0.000 2.387 36 W HA -0.151 4.488 4.660 -0.036 0.000 0.272 36 W C 1.506 178.125 176.519 0.166 0.000 1.224 36 W CA 1.552 58.965 57.345 0.112 0.000 1.210 36 W CB -2.508 27.011 29.460 0.099 0.000 1.125 36 W HN -0.061 nan 8.180 nan 0.000 0.572 37 T N -1.628 112.822 114.554 -0.174 0.000 2.962 37 T HA -0.173 4.150 4.350 -0.045 0.000 0.270 37 T C 1.549 176.468 174.700 0.366 0.000 1.088 37 T CA 1.460 63.676 62.100 0.193 0.000 1.127 37 T CB -0.612 68.282 68.868 0.043 0.000 0.883 37 T HN 0.475 nan 8.240 nan 0.000 0.493 38 Q N 0.566 120.480 119.800 0.189 0.000 2.297 38 Q HA -0.080 4.233 4.340 -0.045 0.000 0.208 38 Q C 2.446 178.527 176.000 0.134 0.000 0.981 38 Q CA 1.063 56.983 55.803 0.196 0.000 0.876 38 Q CB -0.300 28.496 28.738 0.096 0.000 0.921 38 Q HN 0.563 nan 8.270 nan 0.000 0.446 39 R N 0.170 120.677 120.500 0.012 0.000 2.159 39 R HA -0.140 4.173 4.340 -0.045 0.000 0.237 39 R C 1.301 177.388 176.300 -0.356 0.000 1.131 39 R CA 1.118 57.097 56.100 -0.202 0.000 0.982 39 R CB -0.047 30.051 30.300 -0.337 0.000 0.868 39 R HN 0.228 nan 8.270 nan 0.000 0.453 40 F N -1.257 118.610 119.950 -0.138 0.000 2.748 40 F HA 0.028 4.524 4.527 -0.053 0.000 0.299 40 F C 0.409 175.695 175.800 -0.857 0.000 1.154 40 F CA 0.422 58.125 58.000 -0.494 0.000 1.446 40 F CB 0.386 38.986 39.000 -0.667 0.000 1.112 40 F HN -0.063 nan 8.300 nan 0.000 0.584 41 F N -0.683 119.191 119.950 -0.127 0.000 2.790 41 F HA 0.228 4.731 4.527 -0.041 0.000 0.371 41 F C 1.200 176.925 175.800 -0.126 0.000 1.293 41 F CA -0.833 56.936 58.000 -0.384 0.000 1.205 41 F CB -0.468 38.136 39.000 -0.660 0.000 1.047 41 F HN -0.119 nan 8.300 nan 0.000 0.510 42 E N 0.211 120.439 120.200 0.047 0.000 2.160 42 E HA -0.197 4.127 4.350 -0.045 0.000 0.195 42 E C 2.150 178.841 176.600 0.151 0.000 0.991 42 E CA 1.678 58.127 56.400 0.081 0.000 0.810 42 E CB 0.020 29.733 29.700 0.021 0.000 0.742 42 E HN 0.384 nan 8.360 nan 0.000 0.466 43 S N -0.240 115.590 115.700 0.216 0.000 2.607 43 S HA -0.019 4.424 4.470 -0.045 0.000 0.224 43 S C 1.206 176.033 174.600 0.379 0.000 0.969 43 S CA 0.067 58.425 58.200 0.264 0.000 0.927 43 S CB -0.103 63.245 63.200 0.248 0.000 0.772 43 S HN 0.083 nan 8.310 nan 0.000 0.533 44 F N 2.714 122.726 119.950 0.102 0.000 2.797 44 F HA 0.418 4.921 4.527 -0.041 0.000 0.302 44 F C 1.842 177.675 175.800 0.056 0.000 1.130 44 F CA -0.354 57.700 58.000 0.090 0.000 1.387 44 F CB -0.400 38.669 39.000 0.115 0.000 1.107 44 F HN 0.501 nan 8.300 nan 0.000 0.577 45 G N 0.107 109.026 108.800 0.197 0.000 2.527 45 G HA2 -0.260 3.673 3.960 -0.045 0.000 0.227 45 G HA3 -0.260 3.673 3.960 -0.045 0.000 0.227 45 G C -0.736 174.227 174.900 0.106 0.000 1.291 45 G CA -0.391 44.776 45.100 0.111 0.000 0.904 45 G HN 0.155 nan 8.290 nan 0.000 0.577 46 D N 1.048 121.491 120.400 0.072 0.000 2.346 46 D HA 0.411 5.024 4.640 -0.045 0.000 0.260 46 D C 1.303 177.640 176.300 0.063 0.000 1.252 46 D CA 0.077 54.112 54.000 0.058 0.000 0.895 46 D CB 0.077 40.899 40.800 0.037 0.000 1.097 46 D HN 0.470 nan 8.370 nan 0.000 0.489 47 L N 2.897 124.158 121.223 0.064 0.000 3.066 47 L HA 0.094 4.408 4.340 -0.045 0.000 0.265 47 L C 1.780 178.670 176.870 0.033 0.000 1.232 47 L CA -0.165 54.706 54.840 0.051 0.000 1.031 47 L CB 0.145 42.243 42.059 0.064 0.000 1.379 47 L HN 0.318 nan 8.230 nan 0.000 0.563 48 S N -1.651 114.067 115.700 0.030 0.000 2.496 48 S HA 0.019 4.462 4.470 -0.045 0.000 0.224 48 S C 0.974 175.582 174.600 0.014 0.000 0.996 48 S CA 0.448 58.661 58.200 0.023 0.000 0.927 48 S CB -0.319 62.895 63.200 0.023 0.000 0.774 48 S HN 0.463 nan 8.310 nan 0.000 0.524 49 T N -3.418 111.142 114.554 0.010 0.000 2.883 49 T HA 0.813 5.136 4.350 -0.045 0.000 0.296 49 T C 1.032 175.729 174.700 -0.004 0.000 1.117 49 T CA -0.380 61.721 62.100 0.002 0.000 1.006 49 T CB 1.349 70.218 68.868 0.002 0.000 1.191 49 T HN 0.093 nan 8.240 nan 0.000 0.508 50 A N 0.881 123.694 122.820 -0.011 0.000 1.908 50 A HA -0.076 4.217 4.320 -0.045 0.000 0.218 50 A C 1.882 179.457 177.584 -0.015 0.000 1.181 50 A CA 2.004 54.030 52.037 -0.019 0.000 0.627 50 A CB -1.121 17.864 19.000 -0.025 0.000 0.818 50 A HN 0.889 nan 8.150 nan 0.000 0.445 51 D N -0.100 120.294 120.400 -0.011 0.000 2.117 51 D HA -0.020 4.593 4.640 -0.045 0.000 0.198 51 D C 2.275 178.572 176.300 -0.004 0.000 0.982 51 D CA 1.447 55.441 54.000 -0.009 0.000 0.828 51 D CB -0.478 40.317 40.800 -0.008 0.000 0.967 51 D HN 0.416 nan 8.370 nan 0.000 0.464 52 A N 0.680 123.500 122.820 0.001 0.000 1.908 52 A HA -0.165 4.128 4.320 -0.045 0.000 0.218 52 A C 2.548 180.139 177.584 0.013 0.000 1.181 52 A CA 1.415 53.458 52.037 0.009 0.000 0.627 52 A CB -0.817 18.191 19.000 0.015 0.000 0.818 52 A HN 0.145 nan 8.150 nan 0.000 0.445 53 V N -0.065 119.854 119.914 0.008 0.000 2.261 53 V HA -0.294 3.799 4.120 -0.045 0.000 0.246 53 V C 2.672 178.768 176.094 0.003 0.000 1.047 53 V CA 2.120 64.424 62.300 0.007 0.000 1.015 53 V CB -0.660 31.157 31.823 -0.011 0.000 0.642 53 V HN 0.515 nan 8.190 nan 0.000 0.446 54 M N 0.149 119.745 119.600 -0.007 0.000 2.213 54 M HA -0.071 4.382 4.480 -0.045 0.000 0.263 54 M C 1.554 177.850 176.300 -0.006 0.000 1.062 54 M CA 1.362 56.656 55.300 -0.011 0.000 1.105 54 M CB -1.331 31.258 32.600 -0.018 0.000 1.385 54 M HN 0.417 nan 8.290 nan 0.000 0.417 55 N N 0.423 119.121 118.700 -0.003 0.000 2.270 55 N HA 0.000 4.713 4.740 -0.045 0.000 0.198 55 N C 0.227 175.737 175.510 0.000 0.000 1.117 55 N CA -0.010 53.037 53.050 -0.004 0.000 0.845 55 N CB 0.047 38.530 38.487 -0.007 0.000 0.980 55 N HN 0.295 nan 8.380 nan 0.000 0.486 56 N N 2.901 121.606 118.700 0.009 0.000 2.431 56 N HA 0.057 4.770 4.740 -0.045 0.000 0.265 56 N C -1.589 173.922 175.510 0.002 0.000 1.184 56 N CA -1.354 51.705 53.050 0.014 0.000 0.943 56 N CB 1.522 40.036 38.487 0.044 0.000 1.080 56 N HN 0.011 nan 8.380 nan 0.000 0.477 57 P HA -0.092 nan 4.420 nan 0.000 0.218 57 P C 0.716 177.980 177.300 -0.059 0.000 1.149 57 P CA 1.287 64.368 63.100 -0.031 0.000 0.817 57 P CB 0.454 32.132 31.700 -0.037 0.000 0.785 58 K N -0.442 119.885 120.400 -0.121 0.000 2.148 58 K HA -0.034 4.259 4.320 -0.045 0.000 0.204 58 K C 2.024 178.559 176.600 -0.109 0.000 1.050 58 K CA 0.883 56.993 56.287 -0.295 0.000 0.942 58 K CB -0.552 31.537 32.500 -0.685 0.000 0.724 58 K HN -0.004 nan 8.250 nan 0.000 0.446 59 V N 1.466 121.427 119.914 0.079 0.000 2.270 59 V HA -0.254 3.839 4.120 -0.045 0.000 0.245 59 V C 2.077 178.249 176.094 0.129 0.000 1.043 59 V CA 1.697 64.107 62.300 0.184 0.000 1.014 59 V CB -0.334 31.550 31.823 0.101 0.000 0.645 59 V HN 0.186 nan 8.190 nan 0.000 0.447 60 K N 0.552 120.989 120.400 0.061 0.000 2.020 60 K HA -0.188 4.105 4.320 -0.045 0.000 0.212 60 K C 2.218 178.852 176.600 0.056 0.000 1.050 60 K CA 1.907 58.219 56.287 0.042 0.000 0.929 60 K CB -0.925 31.583 32.500 0.013 0.000 0.714 60 K HN 0.463 nan 8.250 nan 0.000 0.443 61 A N -0.229 122.618 122.820 0.045 0.000 1.883 61 A HA -0.242 4.051 4.320 -0.045 0.000 0.217 61 A C 2.101 179.754 177.584 0.115 0.000 1.186 61 A CA 2.147 54.214 52.037 0.051 0.000 0.624 61 A CB -0.907 18.099 19.000 0.009 0.000 0.822 61 A HN 0.512 nan 8.150 nan 0.000 0.444 62 H N -0.486 118.649 119.070 0.109 0.000 2.387 62 H HA -0.003 4.526 4.556 -0.045 0.000 0.299 62 H C 2.181 177.620 175.328 0.185 0.000 1.090 62 H CA 1.689 57.870 56.048 0.221 0.000 1.332 62 H CB -0.494 29.545 29.762 0.460 0.000 1.386 62 H HN 0.371 nan 8.280 nan 0.000 0.516 63 G N 0.432 109.327 108.800 0.159 0.000 2.440 63 G HA2 -0.341 3.592 3.960 -0.045 0.000 0.218 63 G HA3 -0.341 3.592 3.960 -0.045 0.000 0.218 63 G C 1.692 176.631 174.900 0.065 0.000 1.154 63 G CA 0.861 46.020 45.100 0.098 0.000 0.767 63 G HN 0.434 nan 8.290 nan 0.000 0.552 64 K N 0.561 120.991 120.400 0.050 0.000 2.063 64 K HA -0.114 4.179 4.320 -0.045 0.000 0.208 64 K C 2.482 179.110 176.600 0.047 0.000 1.048 64 K CA 1.445 57.760 56.287 0.046 0.000 0.928 64 K CB -0.179 32.340 32.500 0.033 0.000 0.713 64 K HN 0.238 nan 8.250 nan 0.000 0.442 65 K N 0.133 120.530 120.400 -0.005 0.000 2.057 65 K HA -0.117 4.176 4.320 -0.045 0.000 0.207 65 K C 2.023 178.629 176.600 0.011 0.000 1.049 65 K CA 1.531 57.800 56.287 -0.029 0.000 0.931 65 K CB -0.064 32.361 32.500 -0.125 0.000 0.714 65 K HN -0.013 nan 8.250 nan 0.000 0.440 66 V N 1.502 121.419 119.914 0.004 0.000 2.295 66 V HA -0.240 3.853 4.120 -0.045 0.000 0.246 66 V C 2.188 178.488 176.094 0.344 0.000 1.049 66 V CA 1.497 63.892 62.300 0.159 0.000 1.024 66 V CB -0.399 31.552 31.823 0.212 0.000 0.648 66 V HN 0.246 nan 8.190 nan 0.000 0.447 67 L N 0.338 121.742 121.223 0.303 0.000 2.017 67 L HA -0.181 4.132 4.340 -0.045 0.000 0.208 67 L C 2.147 179.256 176.870 0.398 0.000 1.073 67 L CA 2.081 57.154 54.840 0.387 0.000 0.745 67 L CB -0.778 41.417 42.059 0.226 0.000 0.894 67 L HN 0.296 nan 8.230 nan 0.000 0.432 68 D N -1.259 119.286 120.400 0.242 0.000 2.182 68 D HA -0.195 4.419 4.640 -0.045 0.000 0.201 68 D C 2.359 178.770 176.300 0.185 0.000 0.986 68 D CA 1.396 55.516 54.000 0.199 0.000 0.847 68 D CB -0.118 40.749 40.800 0.111 0.000 0.942 68 D HN 0.372 nan 8.370 nan 0.000 0.467 69 S N -0.924 114.876 115.700 0.167 0.000 2.368 69 S HA -0.109 4.334 4.470 -0.045 0.000 0.224 69 S C 1.833 176.517 174.600 0.141 0.000 1.029 69 S CA 0.538 58.787 58.200 0.082 0.000 0.988 69 S CB -0.316 62.924 63.200 0.067 0.000 0.838 69 S HN 0.097 nan 8.310 nan 0.000 0.462 70 F N 1.846 121.934 119.950 0.229 0.000 2.095 70 F HA -0.073 4.427 4.527 -0.045 0.000 0.298 70 F C 2.931 178.754 175.800 0.038 0.000 1.104 70 F CA 1.544 59.650 58.000 0.176 0.000 1.232 70 F CB -0.872 38.230 39.000 0.170 0.000 0.987 70 F HN 0.151 nan 8.300 nan 0.000 0.475 71 S N -0.199 115.734 115.700 0.388 0.000 2.374 71 S HA -0.287 4.156 4.470 -0.045 0.000 0.227 71 S C 1.824 176.514 174.600 0.150 0.000 1.037 71 S CA 1.682 60.095 58.200 0.355 0.000 1.024 71 S CB -0.609 62.926 63.200 0.558 0.000 0.861 71 S HN 0.405 nan 8.310 nan 0.000 0.456 72 N N 0.943 119.718 118.700 0.124 0.000 2.058 72 N HA -0.067 4.647 4.740 -0.045 0.000 0.191 72 N C 1.811 177.371 175.510 0.084 0.000 1.037 72 N CA 1.670 54.758 53.050 0.063 0.000 0.848 72 N CB -0.816 37.635 38.487 -0.060 0.000 1.021 72 N HN 0.333 nan 8.380 nan 0.000 0.422 73 G N 0.260 109.079 108.800 0.033 0.000 2.450 73 G HA2 -0.227 3.707 3.960 -0.045 0.000 0.220 73 G HA3 -0.227 3.707 3.960 -0.045 0.000 0.220 73 G C 1.348 176.296 174.900 0.080 0.000 1.130 73 G CA 0.741 45.926 45.100 0.142 0.000 0.760 73 G HN 0.236 nan 8.290 nan 0.000 0.557 74 M N 0.281 119.859 119.600 -0.036 0.000 2.346 74 M HA -0.015 4.438 4.480 -0.045 0.000 0.263 74 M C 1.994 178.224 176.300 -0.116 0.000 1.064 74 M CA 1.111 56.311 55.300 -0.167 0.000 1.083 74 M CB -0.519 31.827 32.600 -0.423 0.000 1.399 74 M HN 0.243 nan 8.290 nan 0.000 0.435 75 K N -1.214 119.131 120.400 -0.092 0.000 2.367 75 K HA 0.047 4.340 4.320 -0.045 0.000 0.194 75 K C 0.283 176.577 176.600 -0.510 0.000 1.027 75 K CA 0.330 56.463 56.287 -0.255 0.000 1.075 75 K CB 0.487 32.833 32.500 -0.257 0.000 0.845 75 K HN 0.437 nan 8.250 nan 0.000 0.529 76 H N 0.312 119.352 119.070 -0.051 0.000 2.676 76 H HA 0.152 4.681 4.556 -0.044 0.000 0.238 76 H C 1.054 176.363 175.328 -0.032 0.000 1.276 76 H CA -0.117 55.903 56.048 -0.047 0.000 0.983 76 H CB 0.386 30.107 29.762 -0.068 0.000 2.000 76 H HN 0.006 nan 8.280 nan 0.000 0.584 77 L N -0.095 121.135 121.223 0.012 0.000 2.127 77 L HA -0.159 4.155 4.340 -0.045 0.000 0.211 77 L C 1.370 178.243 176.870 0.005 0.000 1.089 77 L CA 1.282 56.122 54.840 -0.001 0.000 0.757 77 L CB 0.041 42.070 42.059 -0.051 0.000 0.899 77 L HN 0.138 nan 8.230 nan 0.000 0.434 78 D N -1.003 119.399 120.400 0.004 0.000 2.349 78 D HA -0.039 4.575 4.640 -0.045 0.000 0.224 78 D C 0.131 176.438 176.300 0.011 0.000 1.029 78 D CA 0.747 54.747 54.000 0.001 0.000 0.879 78 D CB 0.109 40.904 40.800 -0.008 0.000 0.906 78 D HN 0.160 nan 8.370 nan 0.000 0.528 79 D N -0.053 120.368 120.400 0.035 0.000 2.621 79 D HA 0.160 4.774 4.640 -0.045 0.000 0.274 79 D C 1.009 177.327 176.300 0.031 0.000 1.215 79 D CA -0.201 53.810 54.000 0.019 0.000 0.810 79 D CB 0.149 40.955 40.800 0.010 0.000 1.248 79 D HN -0.110 nan 8.370 nan 0.000 0.517 80 L N 1.075 122.327 121.223 0.047 0.000 2.109 80 L HA -0.042 4.272 4.340 -0.045 0.000 0.207 80 L C 2.278 179.222 176.870 0.123 0.000 1.086 80 L CA 0.466 55.386 54.840 0.134 0.000 0.760 80 L CB -0.171 41.949 42.059 0.101 0.000 0.910 80 L HN 0.164 nan 8.230 nan 0.000 0.437 81 K N 0.533 120.930 120.400 -0.004 0.000 2.032 81 K HA -0.215 4.079 4.320 -0.045 0.000 0.218 81 K C 1.999 178.570 176.600 -0.048 0.000 1.054 81 K CA 1.945 58.187 56.287 -0.075 0.000 0.941 81 K CB -1.169 31.218 32.500 -0.188 0.000 0.720 81 K HN 0.411 nan 8.250 nan 0.000 0.449 82 G N -0.153 108.606 108.800 -0.070 0.000 2.430 82 G HA2 -0.161 3.772 3.960 -0.045 0.000 0.216 82 G HA3 -0.161 3.772 3.960 -0.045 0.000 0.216 82 G C 1.519 176.325 174.900 -0.158 0.000 1.146 82 G CA 1.152 46.195 45.100 -0.096 0.000 0.793 82 G HN 0.306 nan 8.290 nan 0.000 0.537 83 T N 1.031 115.459 114.554 -0.211 0.000 2.720 83 T HA -0.096 4.227 4.350 -0.045 0.000 0.268 83 T C 1.479 175.858 174.700 -0.536 0.000 1.037 83 T CA 0.849 62.693 62.100 -0.427 0.000 1.144 83 T CB -0.288 68.293 68.868 -0.478 0.000 0.864 83 T HN 0.243 nan 8.240 nan 0.000 0.444 84 F N 0.746 120.591 119.950 -0.174 0.000 2.645 84 F HA 0.550 5.051 4.527 -0.044 0.000 0.300 84 F C 1.882 177.594 175.800 -0.146 0.000 1.115 84 F CA -0.726 57.165 58.000 -0.183 0.000 1.355 84 F CB -0.536 38.322 39.000 -0.237 0.000 1.026 84 F HN 0.096 nan 8.300 nan 0.000 0.536 85 A N 0.819 123.619 122.820 -0.033 0.000 1.834 85 A HA -0.138 4.155 4.320 -0.045 0.000 0.216 85 A C 2.542 180.111 177.584 -0.025 0.000 1.203 85 A CA 2.002 54.024 52.037 -0.025 0.000 0.621 85 A CB -1.247 17.725 19.000 -0.046 0.000 0.841 85 A HN 0.334 nan 8.150 nan 0.000 0.446 86 A N -0.502 122.290 122.820 -0.047 0.000 1.927 86 A HA -0.161 4.132 4.320 -0.045 0.000 0.220 86 A C 2.210 179.794 177.584 -0.000 0.000 1.185 86 A CA 1.836 53.853 52.037 -0.033 0.000 0.639 86 A CB -0.777 18.195 19.000 -0.047 0.000 0.820 86 A HN 0.519 nan 8.150 nan 0.000 0.451 87 L N -0.997 120.240 121.223 0.024 0.000 2.093 87 L HA -0.141 4.172 4.340 -0.045 0.000 0.208 87 L C 2.892 179.828 176.870 0.110 0.000 1.085 87 L CA 1.415 56.327 54.840 0.120 0.000 0.755 87 L CB -0.473 41.670 42.059 0.139 0.000 0.904 87 L HN 0.508 nan 8.230 nan 0.000 0.435 88 S N 0.076 115.780 115.700 0.007 0.000 2.368 88 S HA -0.214 4.229 4.470 -0.045 0.000 0.225 88 S C 1.881 176.441 174.600 -0.066 0.000 1.030 88 S CA 1.689 59.853 58.200 -0.061 0.000 0.999 88 S CB -0.093 63.079 63.200 -0.047 0.000 0.844 88 S HN 0.653 nan 8.310 nan 0.000 0.459 89 E N 0.533 120.703 120.200 -0.050 0.000 2.107 89 E HA -0.123 4.200 4.350 -0.045 0.000 0.191 89 E C 2.202 178.752 176.600 -0.084 0.000 0.982 89 E CA 1.107 57.460 56.400 -0.079 0.000 0.809 89 E CB -0.627 29.038 29.700 -0.059 0.000 0.756 89 E HN 0.477 nan 8.360 nan 0.000 0.459 90 L N 1.350 122.545 121.223 -0.046 0.000 1.971 90 L HA -0.214 4.099 4.340 -0.045 0.000 0.215 90 L C 2.216 179.003 176.870 -0.139 0.000 1.072 90 L CA 2.287 57.072 54.840 -0.091 0.000 0.758 90 L CB -0.580 41.426 42.059 -0.087 0.000 0.889 90 L HN 0.121 nan 8.230 nan 0.000 0.433 91 H N -2.122 116.900 119.070 -0.079 0.000 2.428 91 H HA -0.051 4.477 4.556 -0.047 0.000 0.296 91 H C 2.097 177.399 175.328 -0.044 0.000 1.062 91 H CA 1.664 57.701 56.048 -0.019 0.000 1.350 91 H CB -0.182 29.617 29.762 0.062 0.000 1.403 91 H HN 0.427 nan 8.280 nan 0.000 0.533 92 C N -0.385 118.858 119.300 -0.096 0.000 2.664 92 C HA 0.005 4.438 4.460 -0.045 0.000 0.285 92 C C 2.188 176.947 174.990 -0.386 0.000 1.386 92 C CA 0.272 59.047 59.018 -0.406 0.000 1.753 92 C CB -0.039 27.180 27.740 -0.868 0.000 2.115 92 C HN 0.581 nan 8.230 nan 0.000 0.577 93 D N 0.957 121.163 120.400 -0.325 0.000 2.183 93 D HA -0.063 4.550 4.640 -0.045 0.000 0.203 93 D C 1.938 177.995 176.300 -0.405 0.000 0.969 93 D CA 1.136 54.972 54.000 -0.274 0.000 0.842 93 D CB -0.178 40.536 40.800 -0.143 0.000 0.957 93 D HN 0.552 nan 8.370 nan 0.000 0.484 94 K N -0.320 119.872 120.400 -0.348 0.000 2.214 94 K HA 0.222 4.515 4.320 -0.045 0.000 0.201 94 K C 2.060 178.499 176.600 -0.269 0.000 1.049 94 K CA 0.158 56.294 56.287 -0.253 0.000 0.978 94 K CB 0.513 32.934 32.500 -0.132 0.000 0.842 94 K HN -0.009 nan 8.250 nan 0.000 0.474 95 L N 0.006 121.079 121.223 -0.249 0.000 2.463 95 L HA 0.130 4.443 4.340 -0.045 0.000 0.219 95 L C -0.218 176.748 176.870 0.161 0.000 1.088 95 L CA 0.003 54.821 54.840 -0.037 0.000 0.849 95 L CB -0.176 41.821 42.059 -0.103 0.000 1.012 95 L HN 0.361 nan 8.230 nan 0.000 0.468 96 H N -0.674 118.504 119.070 0.181 0.000 2.770 96 H HA -0.107 4.438 4.556 -0.019 0.000 0.309 96 H C -0.104 175.408 175.328 0.307 0.000 1.206 96 H CA 0.079 56.289 56.048 0.269 0.000 1.147 96 H CB -2.114 27.777 29.762 0.216 0.000 1.422 96 H HN 0.063 nan 8.280 nan 0.000 0.420 97 V N 1.428 121.471 119.914 0.215 0.000 2.508 97 V HA -0.016 4.077 4.120 -0.045 0.000 0.281 97 V C 1.294 177.375 176.094 -0.022 0.000 1.041 97 V CA -0.112 62.134 62.300 -0.090 0.000 1.016 97 V CB 1.557 33.182 31.823 -0.329 0.000 0.984 97 V HN 0.350 nan 8.190 nan 0.000 0.478 98 D N 7.588 127.965 120.400 -0.038 0.000 2.458 98 D HA 0.053 4.666 4.640 -0.045 0.000 0.243 98 D C -1.469 174.558 176.300 -0.454 0.000 1.146 98 D CA -1.236 52.649 54.000 -0.191 0.000 0.877 98 D CB 1.980 42.713 40.800 -0.111 0.000 1.176 98 D HN 0.283 nan 8.370 nan 0.000 0.461 99 P HA -0.122 nan 4.420 nan 0.000 0.225 99 P C 0.950 178.002 177.300 -0.414 0.000 1.148 99 P CA 0.711 63.415 63.100 -0.660 0.000 0.779 99 P CB 0.292 31.946 31.700 -0.076 0.000 0.780 100 E N 0.818 120.874 120.200 -0.241 0.000 2.160 100 E HA -0.193 4.130 4.350 -0.045 0.000 0.195 100 E C 1.716 178.252 176.600 -0.107 0.000 0.991 100 E CA 1.355 57.686 56.400 -0.115 0.000 0.810 100 E CB -0.778 28.879 29.700 -0.072 0.000 0.742 100 E HN 0.171 nan 8.360 nan 0.000 0.466 101 N N -0.507 118.080 118.700 -0.188 0.000 2.409 101 N HA -0.091 4.622 4.740 -0.045 0.000 0.179 101 N C 1.199 176.714 175.510 0.008 0.000 1.032 101 N CA 0.704 53.707 53.050 -0.079 0.000 0.898 101 N CB -0.160 38.314 38.487 -0.021 0.000 0.971 101 N HN 0.225 nan 8.380 nan 0.000 0.441 102 F N 1.994 121.952 119.950 0.014 0.000 2.134 102 F HA -0.055 4.449 4.527 -0.038 0.000 0.299 102 F C 2.290 178.103 175.800 0.022 0.000 1.097 102 F CA 0.696 58.691 58.000 -0.007 0.000 1.264 102 F CB -0.757 38.213 39.000 -0.051 0.000 1.001 102 F HN -0.058 nan 8.300 nan 0.000 0.479 103 K N 0.315 120.824 120.400 0.181 0.000 2.057 103 K HA -0.114 4.179 4.320 -0.045 0.000 0.207 103 K C 2.128 178.777 176.600 0.082 0.000 1.049 103 K CA 1.199 57.557 56.287 0.118 0.000 0.931 103 K CB -0.478 32.066 32.500 0.074 0.000 0.714 103 K HN 0.239 nan 8.250 nan 0.000 0.440 104 L N 0.477 121.709 121.223 0.015 0.000 2.046 104 L HA -0.190 4.123 4.340 -0.045 0.000 0.208 104 L C 2.394 179.285 176.870 0.035 0.000 1.077 104 L CA 0.612 55.404 54.840 -0.080 0.000 0.747 104 L CB -0.431 41.398 42.059 -0.383 0.000 0.896 104 L HN 0.174 nan 8.230 nan 0.000 0.432 105 L N 0.375 121.659 121.223 0.101 0.000 2.056 105 L HA -0.053 4.260 4.340 -0.045 0.000 0.207 105 L C 2.387 179.353 176.870 0.160 0.000 1.078 105 L CA 2.031 56.969 54.840 0.162 0.000 0.749 105 L CB -1.154 41.043 42.059 0.231 0.000 0.901 105 L HN 0.140 nan 8.230 nan 0.000 0.433 106 G N -0.784 108.137 108.800 0.202 0.000 2.469 106 G HA2 -0.348 3.585 3.960 -0.045 0.000 0.219 106 G HA3 -0.348 3.585 3.960 -0.045 0.000 0.219 106 G C 1.479 176.438 174.900 0.100 0.000 1.150 106 G CA 1.156 46.361 45.100 0.175 0.000 0.763 106 G HN 0.581 nan 8.290 nan 0.000 0.561 107 N N -0.307 118.461 118.700 0.113 0.000 2.216 107 N HA -0.053 4.660 4.740 -0.045 0.000 0.183 107 N C 2.263 177.839 175.510 0.110 0.000 1.017 107 N CA 0.673 53.791 53.050 0.114 0.000 0.861 107 N CB 0.016 38.573 38.487 0.117 0.000 0.986 107 N HN 0.176 nan 8.380 nan 0.000 0.428 108 V N 1.634 121.620 119.914 0.121 0.000 2.332 108 V HA -0.211 3.882 4.120 -0.045 0.000 0.248 108 V C 2.255 178.368 176.094 0.031 0.000 1.055 108 V CA 1.224 63.586 62.300 0.103 0.000 1.038 108 V CB -0.517 31.391 31.823 0.142 0.000 0.651 108 V HN 0.315 nan 8.190 nan 0.000 0.450 109 L N 0.174 121.389 121.223 -0.014 0.000 2.042 109 L HA -0.141 4.172 4.340 -0.045 0.000 0.210 109 L C 2.336 179.156 176.870 -0.085 0.000 1.076 109 L CA 1.944 56.723 54.840 -0.101 0.000 0.749 109 L CB -0.603 41.286 42.059 -0.283 0.000 0.893 109 L HN 0.146 nan 8.230 nan 0.000 0.432 110 V N -1.346 118.562 119.914 -0.011 0.000 2.358 110 V HA -0.246 3.847 4.120 -0.045 0.000 0.246 110 V C 2.533 178.645 176.094 0.030 0.000 1.047 110 V CA 1.491 63.821 62.300 0.050 0.000 1.035 110 V CB -0.477 31.463 31.823 0.194 0.000 0.658 110 V HN 0.348 nan 8.190 nan 0.000 0.452 111 V N -0.177 119.768 119.914 0.051 0.000 2.332 111 V HA -0.237 3.856 4.120 -0.045 0.000 0.248 111 V C 2.430 178.511 176.094 -0.022 0.000 1.055 111 V CA 1.978 64.304 62.300 0.042 0.000 1.038 111 V CB -0.446 31.408 31.823 0.053 0.000 0.651 111 V HN 0.421 nan 8.190 nan 0.000 0.450 112 V N -0.251 119.633 119.914 -0.051 0.000 2.343 112 V HA -0.242 3.851 4.120 -0.045 0.000 0.247 112 V C 2.286 178.311 176.094 -0.115 0.000 1.051 112 V CA 1.854 64.110 62.300 -0.072 0.000 1.036 112 V CB -0.526 31.260 31.823 -0.062 0.000 0.654 112 V HN 0.455 nan 8.190 nan 0.000 0.451 113 L N 0.099 121.183 121.223 -0.232 0.000 2.042 113 L HA -0.183 4.131 4.340 -0.045 0.000 0.210 113 L C 2.739 179.366 176.870 -0.404 0.000 1.076 113 L CA 1.629 56.233 54.840 -0.393 0.000 0.749 113 L CB -0.869 40.620 42.059 -0.949 0.000 0.893 113 L HN 0.375 nan 8.230 nan 0.000 0.432 114 A N -0.036 122.565 122.820 -0.365 0.000 1.873 114 A HA -0.226 4.067 4.320 -0.045 0.000 0.215 114 A C 2.467 180.074 177.584 0.039 0.000 1.186 114 A CA 1.585 53.623 52.037 0.001 0.000 0.616 114 A CB -0.559 18.561 19.000 0.201 0.000 0.823 114 A HN 0.298 nan 8.150 nan 0.000 0.442 115 R N -0.329 120.164 120.500 -0.013 0.000 2.081 115 R HA -0.116 4.197 4.340 -0.045 0.000 0.235 115 R C 1.711 177.964 176.300 -0.079 0.000 1.131 115 R CA 1.644 57.727 56.100 -0.029 0.000 0.960 115 R CB -0.247 30.028 30.300 -0.042 0.000 0.856 115 R HN 0.580 nan 8.270 nan 0.000 0.436 116 N N -0.846 117.775 118.700 -0.132 0.000 2.376 116 N HA -0.074 4.639 4.740 -0.045 0.000 0.177 116 N C 0.896 176.082 175.510 -0.541 0.000 1.024 116 N CA 0.986 53.827 53.050 -0.347 0.000 0.893 116 N CB 0.179 38.400 38.487 -0.443 0.000 0.980 116 N HN 0.177 nan 8.380 nan 0.000 0.439 117 F N 0.225 120.153 119.950 -0.037 0.000 2.720 117 F HA 0.280 4.780 4.527 -0.045 0.000 0.301 117 F C 1.861 177.733 175.800 0.119 0.000 1.103 117 F CA 0.177 58.221 58.000 0.072 0.000 1.291 117 F CB 0.079 39.217 39.000 0.230 0.000 1.086 117 F HN -0.042 nan 8.300 nan 0.000 0.592 118 G N 2.103 111.027 108.800 0.207 0.000 2.651 118 G HA2 -0.487 3.446 3.960 -0.045 0.000 0.315 118 G HA3 -0.487 3.446 3.960 -0.045 0.000 0.315 118 G C 1.306 176.323 174.900 0.195 0.000 1.258 118 G CA 0.912 46.105 45.100 0.155 0.000 1.002 118 G HN 0.470 nan 8.290 nan 0.000 0.551 119 K N 0.843 121.327 120.400 0.140 0.000 2.283 119 K HA 0.078 4.371 4.320 -0.045 0.000 0.202 119 K C 2.093 178.776 176.600 0.139 0.000 1.048 119 K CA 2.039 58.395 56.287 0.115 0.000 0.948 119 K CB -0.070 32.476 32.500 0.078 0.000 0.742 119 K HN 0.598 nan 8.250 nan 0.000 0.458 120 E N 0.205 120.533 120.200 0.213 0.000 2.274 120 E HA -0.117 4.206 4.350 -0.045 0.000 0.194 120 E C -0.376 176.342 176.600 0.197 0.000 0.996 120 E CA 0.164 56.709 56.400 0.241 0.000 0.840 120 E CB 0.077 30.005 29.700 0.380 0.000 0.772 120 E HN 0.360 nan 8.360 nan 0.000 0.491 121 F N 2.760 122.723 119.950 0.021 0.000 2.605 121 F HA 0.119 4.618 4.527 -0.045 0.000 0.352 121 F C 0.108 175.844 175.800 -0.107 0.000 1.236 121 F CA -0.476 57.416 58.000 -0.180 0.000 1.267 121 F CB -0.466 38.487 39.000 -0.078 0.000 1.632 121 F HN -0.198 nan 8.300 nan 0.000 0.639 122 T N 2.296 116.696 114.554 -0.257 0.000 2.802 122 T HA 0.182 4.505 4.350 -0.045 0.000 0.305 122 T C -1.580 172.926 174.700 -0.323 0.000 1.053 122 T CA -1.343 60.635 62.100 -0.203 0.000 1.058 122 T CB 1.028 69.817 68.868 -0.131 0.000 0.988 122 T HN 0.198 nan 8.240 nan 0.000 0.539 123 P HA -0.121 nan 4.420 nan 0.000 0.216 123 P C 1.752 178.937 177.300 -0.192 0.000 1.154 123 P CA 0.621 63.611 63.100 -0.183 0.000 0.865 123 P CB -0.167 31.474 31.700 -0.099 0.000 0.789 124 V N -0.885 118.935 119.914 -0.158 0.000 2.358 124 V HA -0.192 3.901 4.120 -0.045 0.000 0.246 124 V C 2.375 178.373 176.094 -0.160 0.000 1.047 124 V CA 1.444 63.667 62.300 -0.127 0.000 1.035 124 V CB -1.105 30.665 31.823 -0.088 0.000 0.658 124 V HN 0.062 nan 8.190 nan 0.000 0.452 125 L N 0.002 121.090 121.223 -0.224 0.000 2.017 125 L HA -0.184 4.129 4.340 -0.045 0.000 0.208 125 L C 2.511 179.236 176.870 -0.242 0.000 1.073 125 L CA 1.961 56.665 54.840 -0.228 0.000 0.745 125 L CB -1.352 40.493 42.059 -0.357 0.000 0.894 125 L HN 0.445 nan 8.230 nan 0.000 0.432 126 Q N -0.781 118.644 119.800 -0.624 0.000 2.084 126 Q HA -0.210 4.104 4.340 -0.045 0.000 0.202 126 Q C 2.067 178.003 176.000 -0.107 0.000 0.978 126 Q CA 1.909 57.361 55.803 -0.585 0.000 0.844 126 Q CB 0.052 28.334 28.738 -0.761 0.000 0.898 126 Q HN 0.504 nan 8.270 nan 0.000 0.426 127 A N 1.336 124.081 122.820 -0.124 0.000 1.908 127 A HA -0.239 4.055 4.320 -0.045 0.000 0.218 127 A C 1.675 179.235 177.584 -0.040 0.000 1.181 127 A CA 1.926 53.929 52.037 -0.057 0.000 0.627 127 A CB -0.647 18.312 19.000 -0.068 0.000 0.818 127 A HN 0.476 nan 8.150 nan 0.000 0.445 128 D N -0.751 119.602 120.400 -0.078 0.000 2.097 128 D HA -0.132 4.481 4.640 -0.045 0.000 0.195 128 D C 1.598 177.795 176.300 -0.172 0.000 0.989 128 D CA 1.205 55.114 54.000 -0.153 0.000 0.827 128 D CB -0.527 40.126 40.800 -0.246 0.000 0.966 128 D HN 0.497 nan 8.370 nan 0.000 0.456 129 F N 1.321 121.276 119.950 0.007 0.000 2.216 129 F HA -0.131 4.369 4.527 -0.046 0.000 0.300 129 F C 2.587 178.426 175.800 0.066 0.000 1.085 129 F CA 0.789 58.836 58.000 0.078 0.000 1.326 129 F CB -0.211 38.920 39.000 0.219 0.000 1.027 129 F HN -0.102 nan 8.300 nan 0.000 0.497 130 Q N 0.633 120.544 119.800 0.184 0.000 2.084 130 Q HA -0.191 4.122 4.340 -0.045 0.000 0.202 130 Q C 2.155 178.197 176.000 0.071 0.000 0.978 130 Q CA 1.344 57.220 55.803 0.122 0.000 0.844 130 Q CB -0.481 28.305 28.738 0.080 0.000 0.898 130 Q HN 0.453 nan 8.270 nan 0.000 0.426 131 K N 0.025 120.440 120.400 0.024 0.000 2.057 131 K HA -0.096 4.197 4.320 -0.045 0.000 0.207 131 K C 2.244 178.842 176.600 -0.004 0.000 1.049 131 K CA 1.226 57.510 56.287 -0.005 0.000 0.931 131 K CB -0.105 32.371 32.500 -0.040 0.000 0.714 131 K HN -0.012 nan 8.250 nan 0.000 0.440 132 V N 1.414 121.318 119.914 -0.017 0.000 2.255 132 V HA -0.251 3.842 4.120 -0.045 0.000 0.247 132 V C 2.412 178.554 176.094 0.081 0.000 1.051 132 V CA 2.102 64.400 62.300 -0.003 0.000 1.018 132 V CB -0.617 31.173 31.823 -0.055 0.000 0.641 132 V HN 0.278 nan 8.190 nan 0.000 0.445 133 V N -0.713 119.294 119.914 0.156 0.000 2.515 133 V HA -0.112 3.981 4.120 -0.045 0.000 0.250 133 V C 2.453 178.613 176.094 0.111 0.000 1.058 133 V CA 1.845 64.272 62.300 0.211 0.000 1.064 133 V CB -1.315 30.645 31.823 0.229 0.000 0.675 133 V HN 0.390 nan 8.190 nan 0.000 0.461 134 A N 1.476 124.341 122.820 0.076 0.000 1.902 134 A HA 0.040 4.333 4.320 -0.045 0.000 0.217 134 A C 2.432 180.021 177.584 0.008 0.000 1.181 134 A CA 2.052 54.118 52.037 0.048 0.000 0.623 134 A CB -1.584 17.442 19.000 0.042 0.000 0.818 134 A HN 0.726 nan 8.150 nan 0.000 0.443 135 G N -0.366 108.427 108.800 -0.012 0.000 2.446 135 G HA2 -0.177 3.756 3.960 -0.045 0.000 0.217 135 G HA3 -0.177 3.756 3.960 -0.045 0.000 0.217 135 G C 1.534 176.346 174.900 -0.146 0.000 1.168 135 G CA 1.456 46.525 45.100 -0.051 0.000 0.771 135 G HN 0.341 nan 8.290 nan 0.000 0.551 136 V N 1.665 121.442 119.914 -0.228 0.000 2.261 136 V HA -0.146 3.947 4.120 -0.045 0.000 0.246 136 V C 3.357 179.135 176.094 -0.526 0.000 1.047 136 V CA 2.126 64.062 62.300 -0.606 0.000 1.015 136 V CB -1.109 30.318 31.823 -0.661 0.000 0.642 136 V HN 0.498 nan 8.190 nan 0.000 0.446 137 A N 0.337 123.023 122.820 -0.224 0.000 1.883 137 A HA -0.329 3.964 4.320 -0.045 0.000 0.217 137 A C 2.236 179.812 177.584 -0.012 0.000 1.186 137 A CA 2.333 54.330 52.037 -0.068 0.000 0.624 137 A CB -0.977 18.091 19.000 0.114 0.000 0.822 137 A HN 0.638 nan 8.150 nan 0.000 0.444 138 N N 0.203 118.905 118.700 0.003 0.000 2.104 138 N HA -0.159 4.554 4.740 -0.045 0.000 0.190 138 N C 1.924 177.459 175.510 0.041 0.000 1.024 138 N CA 1.514 54.608 53.050 0.075 0.000 0.853 138 N CB -0.219 38.302 38.487 0.058 0.000 1.008 138 N HN 0.399 nan 8.380 nan 0.000 0.424 139 A N 1.399 124.155 122.820 -0.106 0.000 1.898 139 A HA -0.045 4.248 4.320 -0.045 0.000 0.216 139 A C 2.376 179.876 177.584 -0.140 0.000 1.181 139 A CA 0.746 52.711 52.037 -0.120 0.000 0.620 139 A CB -0.673 18.216 19.000 -0.185 0.000 0.819 139 A HN 0.324 nan 8.150 nan 0.000 0.442 140 L N -0.927 120.077 121.223 -0.365 0.000 2.141 140 L HA -0.122 4.191 4.340 -0.045 0.000 0.209 140 L C 2.772 179.486 176.870 -0.259 0.000 1.094 140 L CA 0.906 55.417 54.840 -0.547 0.000 0.763 140 L CB -0.236 41.045 42.059 -1.297 0.000 0.908 140 L HN 0.430 nan 8.230 nan 0.000 0.437 141 A N -1.835 121.019 122.820 0.057 0.000 2.208 141 A HA -0.165 4.129 4.320 -0.045 0.000 0.209 141 A C 1.836 179.433 177.584 0.021 0.000 1.161 141 A CA 0.462 52.677 52.037 0.297 0.000 0.782 141 A CB -0.653 18.612 19.000 0.442 0.000 0.816 141 A HN 0.417 nan 8.150 nan 0.000 0.477 142 H N 0.647 119.695 119.070 -0.036 0.000 2.390 142 H HA -0.077 4.454 4.556 -0.042 0.000 0.298 142 H C 2.000 177.267 175.328 -0.101 0.000 1.106 142 H CA 1.804 57.850 56.048 -0.004 0.000 1.297 142 H CB 0.059 29.834 29.762 0.022 0.000 1.375 142 H HN 0.267 nan 8.280 nan 0.000 0.509 143 R N -0.461 119.919 120.500 -0.200 0.000 2.285 143 R HA -0.113 4.200 4.340 -0.045 0.000 0.213 143 R C 0.959 177.068 176.300 -0.319 0.000 1.068 143 R CA 0.652 56.592 56.100 -0.267 0.000 1.004 143 R CB -0.236 29.907 30.300 -0.261 0.000 0.873 143 R HN 0.494 nan 8.270 nan 0.000 0.467 144 Y N -0.748 119.358 120.300 -0.323 0.000 2.511 144 Y HA 0.044 4.571 4.550 -0.039 0.000 0.279 144 Y C 0.880 176.584 175.900 -0.328 0.000 1.157 144 Y CA 0.089 57.986 58.100 -0.338 0.000 1.300 144 Y CB 0.048 38.277 38.460 -0.384 0.000 1.052 144 Y HN 0.017 nan 8.280 nan 0.000 0.529 145 H N 0.000 119.072 119.070 0.004 0.000 2.539 145 H HA 0.000 4.528 4.556 -0.046 0.000 0.296 145 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 145 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496