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 2uyg_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 0.000 176.466 176.300 0.277 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 V N 2.850 122.921 119.914 0.262 0.000 2.715 2 V HA 0.771 4.891 4.120 0.000 0.000 0.310 2 V C -1.862 174.242 176.094 0.017 0.000 1.054 2 V CA -0.701 61.712 62.300 0.189 0.000 0.928 2 V CB 2.058 33.945 31.823 0.106 0.000 1.007 2 V HN 0.899 nan 8.190 nan 0.000 0.437 3 L N 5.579 126.637 121.223 -0.275 0.000 2.287 3 L HA 0.604 4.944 4.340 0.000 0.000 0.287 3 L C -0.871 175.809 176.870 -0.317 0.000 1.022 3 L CA -0.603 53.862 54.840 -0.626 0.000 0.814 3 L CB 1.403 42.816 42.059 -1.076 0.000 1.217 3 L HN 0.730 nan 8.230 nan 0.000 0.420 4 I N 6.186 126.589 120.570 -0.279 0.000 2.339 4 I HA 0.374 4.544 4.170 0.000 0.000 0.290 4 I C -0.609 175.252 176.117 -0.427 0.000 0.994 4 I CA -0.450 60.712 61.300 -0.230 0.000 1.191 4 I CB 1.632 39.583 38.000 -0.082 0.000 1.343 4 I HN 0.423 nan 8.210 nan 0.000 0.458 5 L N 6.587 127.626 121.223 -0.306 0.000 2.386 5 L HA 0.524 4.864 4.340 0.000 0.000 0.271 5 L C -0.965 175.808 176.870 -0.162 0.000 0.993 5 L CA -0.625 54.069 54.840 -0.244 0.000 0.819 5 L CB 2.033 44.045 42.059 -0.078 0.000 1.294 5 L HN 0.570 nan 8.230 nan 0.000 0.414 6 N N 0.776 119.404 118.700 -0.120 0.000 2.249 6 N HA 0.645 5.385 4.740 0.000 0.000 0.296 6 N C -0.167 175.368 175.510 0.042 0.000 1.051 6 N CA -0.512 52.509 53.050 -0.048 0.000 0.815 6 N CB 2.284 40.718 38.487 -0.090 0.000 1.487 6 N HN 0.673 nan 8.380 nan 0.000 0.475 7 G N 0.487 109.305 108.800 0.031 0.000 2.641 7 G HA2 0.512 4.472 3.960 0.000 0.000 0.239 7 G HA3 0.512 4.472 3.960 0.000 0.000 0.239 7 G C -2.607 172.310 174.900 0.028 0.000 1.402 7 G CA -1.383 43.733 45.100 0.026 0.000 1.046 7 G HN 0.312 nan 8.290 nan 0.000 0.565 8 P HA 0.105 nan 4.420 nan 0.000 0.269 8 P C -0.061 177.243 177.300 0.007 0.000 1.209 8 P CA 0.091 63.192 63.100 0.002 0.000 0.776 8 P CB 0.462 32.152 31.700 -0.017 0.000 0.876 9 N N -0.303 118.396 118.700 -0.002 0.000 2.955 9 N HA -0.179 4.561 4.740 0.000 0.000 0.230 9 N C 0.684 176.168 175.510 -0.044 0.000 0.891 9 N CA 0.904 53.941 53.050 -0.021 0.000 1.002 9 N CB -1.710 36.764 38.487 -0.021 0.000 1.063 9 N HN 0.350 nan 8.380 nan 0.000 0.601 10 L N 1.696 122.912 121.223 -0.013 0.000 2.478 10 L HA -0.008 4.332 4.340 0.000 0.000 0.223 10 L C 2.035 178.917 176.870 0.019 0.000 1.140 10 L CA 0.863 55.696 54.840 -0.011 0.000 0.842 10 L CB -0.328 41.758 42.059 0.045 0.000 0.953 10 L HN 0.282 nan 8.230 nan 0.000 0.452 11 N N 1.038 119.759 118.700 0.035 0.000 2.348 11 N HA -0.198 4.542 4.740 0.000 0.000 0.185 11 N C 1.361 176.879 175.510 0.013 0.000 1.019 11 N CA 1.319 54.394 53.050 0.043 0.000 0.880 11 N CB -0.376 38.143 38.487 0.054 0.000 0.965 11 N HN 0.421 nan 8.380 nan 0.000 0.437 12 L N -0.206 121.008 121.223 -0.015 0.000 2.607 12 L HA 0.243 4.583 4.340 0.000 0.000 0.228 12 L C 0.105 176.950 176.870 -0.042 0.000 1.123 12 L CA -0.684 54.142 54.840 -0.024 0.000 0.890 12 L CB -0.207 41.836 42.059 -0.027 0.000 1.103 12 L HN -0.010 nan 8.230 nan 0.000 0.468 13 L N 2.012 123.199 121.223 -0.060 0.000 2.720 13 L HA -0.068 4.272 4.340 0.000 0.000 0.289 13 L C 1.265 178.132 176.870 -0.006 0.000 1.232 13 L CA 1.771 56.581 54.840 -0.050 0.000 0.915 13 L CB -0.428 41.620 42.059 -0.019 0.000 1.184 13 L HN 0.463 nan 8.230 nan 0.000 0.491 14 G N 3.617 112.431 108.800 0.022 0.000 2.391 14 G HA2 -0.196 3.764 3.960 0.000 0.000 0.204 14 G HA3 -0.196 3.764 3.960 0.000 0.000 0.204 14 G C 1.218 176.142 174.900 0.040 0.000 1.012 14 G CA 0.135 45.255 45.100 0.035 0.000 0.651 14 G HN 0.500 nan 8.290 nan 0.000 0.494 15 R N 0.523 121.043 120.500 0.033 0.000 2.344 15 R HA 0.133 4.473 4.340 0.000 0.000 0.209 15 R C 0.943 177.278 176.300 0.059 0.000 0.886 15 R CA 0.095 56.219 56.100 0.040 0.000 1.040 15 R CB 0.344 30.660 30.300 0.026 0.000 1.114 15 R HN 0.557 nan 8.270 nan 0.000 0.547 16 R N 2.467 123.005 120.500 0.062 0.000 2.413 16 R HA 0.120 4.460 4.340 0.000 0.000 0.333 16 R C -0.662 175.785 176.300 0.245 0.000 1.074 16 R CA -0.053 56.124 56.100 0.129 0.000 0.982 16 R CB 0.204 30.542 30.300 0.063 0.000 0.981 16 R HN -0.151 nan 8.270 nan 0.000 0.452 17 E N 1.601 121.907 120.200 0.178 0.000 9.153 17 E HA -0.145 4.205 4.350 0.000 0.000 0.506 17 E C -2.267 174.392 176.600 0.099 0.000 1.430 17 E CA 0.986 57.471 56.400 0.140 0.000 2.509 17 E CB -0.683 29.114 29.700 0.163 0.000 1.030 17 E HN 0.636 nan 8.360 nan 0.000 0.286 18 P HA 0.285 nan 4.420 nan 0.000 0.276 18 P C 0.540 177.859 177.300 0.031 0.000 1.123 18 P CA 0.207 63.337 63.100 0.050 0.000 1.015 18 P CB 0.577 32.297 31.700 0.034 0.000 1.240 19 E N -0.143 120.057 120.200 0.001 0.000 2.447 19 E HA 0.116 4.466 4.350 0.000 0.000 0.204 19 E C 1.824 178.385 176.600 -0.066 0.000 0.977 19 E CA 0.211 56.599 56.400 -0.020 0.000 0.950 19 E CB 0.402 30.088 29.700 -0.024 0.000 0.975 19 E HN -0.061 nan 8.360 nan 0.000 0.496 20 V N 0.265 120.107 119.914 -0.120 0.000 2.232 20 V HA -0.205 3.915 4.120 0.000 0.000 0.239 20 V C 1.927 177.855 176.094 -0.276 0.000 1.040 20 V CA 1.676 63.799 62.300 -0.295 0.000 0.996 20 V CB -0.688 30.822 31.823 -0.522 0.000 0.638 20 V HN 0.200 nan 8.190 nan 0.000 0.453 21 Y N 0.144 120.469 120.300 0.042 0.000 2.230 21 Y HA 0.459 5.009 4.550 -0.000 0.000 0.294 21 Y C 1.387 177.325 175.900 0.064 0.000 1.120 21 Y CA 1.025 59.161 58.100 0.060 0.000 1.129 21 Y CB 0.051 38.550 38.460 0.066 0.000 1.040 21 Y HN 0.505 nan 8.280 nan 0.000 0.519 22 G N -0.283 108.642 108.800 0.208 0.000 2.315 22 G HA2 -0.041 3.919 3.960 0.000 0.000 0.296 22 G HA3 -0.041 3.919 3.960 0.000 0.000 0.296 22 G C -0.158 174.813 174.900 0.119 0.000 1.289 22 G CA -0.323 44.860 45.100 0.138 0.000 0.996 22 G HN 0.170 nan 8.290 nan 0.000 0.487 23 R N -0.853 119.698 120.500 0.085 0.000 2.373 23 R HA 0.238 4.578 4.340 0.000 0.000 0.221 23 R C 1.053 177.379 176.300 0.045 0.000 0.893 23 R CA 0.932 57.068 56.100 0.060 0.000 1.049 23 R CB 0.021 30.348 30.300 0.045 0.000 1.119 23 R HN 0.964 nan 8.270 nan 0.000 0.535 24 T N 2.409 116.994 114.554 0.051 0.000 2.853 24 T HA 0.075 4.425 4.350 0.000 0.000 0.298 24 T C 0.535 175.239 174.700 0.007 0.000 0.978 24 T CA 0.038 62.152 62.100 0.023 0.000 1.152 24 T CB 0.933 69.816 68.868 0.024 0.000 0.914 24 T HN 0.406 nan 8.240 nan 0.000 0.539 25 T N 3.463 118.004 114.554 -0.022 0.000 2.788 25 T HA 0.269 4.619 4.350 0.000 0.000 0.280 25 T C 1.406 176.072 174.700 -0.056 0.000 0.984 25 T CA -0.795 61.286 62.100 -0.031 0.000 0.972 25 T CB 0.575 69.419 68.868 -0.040 0.000 1.039 25 T HN 0.485 nan 8.240 nan 0.000 0.530 26 L N 0.424 121.622 121.223 -0.042 0.000 2.046 26 L HA 0.019 4.359 4.340 0.000 0.000 0.208 26 L C 2.684 179.448 176.870 -0.177 0.000 1.077 26 L CA 1.796 56.611 54.840 -0.043 0.000 0.747 26 L CB -0.966 41.116 42.059 0.039 0.000 0.896 26 L HN 0.827 nan 8.230 nan 0.000 0.432 27 E N -0.710 119.396 120.200 -0.156 0.000 2.106 27 E HA -0.234 4.116 4.350 0.000 0.000 0.192 27 E C 2.030 178.470 176.600 -0.266 0.000 0.984 27 E CA 1.360 57.630 56.400 -0.216 0.000 0.806 27 E CB -0.035 29.585 29.700 -0.134 0.000 0.750 27 E HN 0.614 nan 8.360 nan 0.000 0.458 28 E N 0.766 120.843 120.200 -0.206 0.000 2.106 28 E HA -0.128 4.222 4.350 0.000 0.000 0.192 28 E C 2.162 178.586 176.600 -0.293 0.000 0.984 28 E CA 0.371 56.644 56.400 -0.212 0.000 0.806 28 E CB 0.042 29.662 29.700 -0.133 0.000 0.750 28 E HN 0.194 nan 8.360 nan 0.000 0.458 29 L N 1.337 122.379 121.223 -0.302 0.000 1.994 29 L HA -0.248 4.092 4.340 0.000 0.000 0.208 29 L C 2.258 178.777 176.870 -0.586 0.000 1.071 29 L CA 1.652 56.281 54.840 -0.352 0.000 0.745 29 L CB -0.344 41.561 42.059 -0.258 0.000 0.892 29 L HN 0.215 nan 8.230 nan 0.000 0.431 30 E N 0.207 119.812 120.200 -0.992 0.000 2.049 30 E HA -0.280 4.070 4.350 0.000 0.000 0.198 30 E C 2.094 178.340 176.600 -0.590 0.000 1.007 30 E CA 1.330 56.998 56.400 -1.221 0.000 0.809 30 E CB -0.450 28.495 29.700 -1.258 0.000 0.749 30 E HN 0.591 nan 8.360 nan 0.000 0.450 31 A N 1.498 124.039 122.820 -0.466 0.000 1.908 31 A HA -0.188 4.132 4.320 0.000 0.000 0.218 31 A C 2.230 179.559 177.584 -0.425 0.000 1.181 31 A CA 1.304 53.131 52.037 -0.349 0.000 0.627 31 A CB -0.570 18.260 19.000 -0.284 0.000 0.818 31 A HN 0.127 nan 8.150 nan 0.000 0.445 32 L N -0.438 120.453 121.223 -0.555 0.000 1.989 32 L HA -0.199 4.141 4.340 0.000 0.000 0.211 32 L C 2.804 179.090 176.870 -0.974 0.000 1.071 32 L CA 1.753 56.010 54.840 -0.973 0.000 0.749 32 L CB -1.321 40.077 42.059 -1.102 0.000 0.890 32 L HN 0.527 nan 8.230 nan 0.000 0.431 33 C N -0.417 118.621 119.300 -0.436 0.000 2.413 33 C HA -0.197 4.263 4.460 0.000 0.000 0.276 33 C C 2.808 177.824 174.990 0.043 0.000 1.248 33 C CA 1.077 60.137 59.018 0.070 0.000 1.742 33 C CB -0.876 26.970 27.740 0.177 0.000 2.017 33 C HN 0.668 nan 8.230 nan 0.000 0.481 34 E N 1.521 121.664 120.200 -0.094 0.000 2.038 34 E HA -0.229 4.121 4.350 0.000 0.000 0.195 34 E C 2.189 178.754 176.600 -0.058 0.000 1.000 34 E CA 1.888 58.255 56.400 -0.056 0.000 0.803 34 E CB -0.374 29.264 29.700 -0.103 0.000 0.750 34 E HN 0.553 nan 8.360 nan 0.000 0.448 35 A N 0.994 123.709 122.820 -0.175 0.000 1.902 35 A HA -0.157 4.163 4.320 0.000 0.000 0.217 35 A C 1.990 179.574 177.584 0.000 0.000 1.181 35 A CA 1.337 53.286 52.037 -0.148 0.000 0.623 35 A CB -1.126 17.709 19.000 -0.275 0.000 0.818 35 A HN 0.534 nan 8.150 nan 0.000 0.443 36 W N -0.101 121.207 121.300 0.014 0.000 2.358 36 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 36 W C 2.522 179.059 176.519 0.031 0.000 1.208 36 W CA 0.762 58.123 57.345 0.026 0.000 1.274 36 W CB -1.514 27.972 29.460 0.043 0.000 1.138 36 W HN 0.411 nan 8.180 nan 0.000 0.515 37 G N 0.431 109.394 108.800 0.272 0.000 2.480 37 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 37 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 37 G C 1.804 176.771 174.900 0.113 0.000 1.200 37 G CA 2.271 47.472 45.100 0.168 0.000 0.782 37 G HN 0.253 nan 8.290 nan 0.000 0.554 38 A N 1.741 124.611 122.820 0.083 0.000 1.917 38 A HA -0.135 4.185 4.320 0.000 0.000 0.219 38 A C 2.258 179.876 177.584 0.056 0.000 1.182 38 A CA 2.245 54.314 52.037 0.053 0.000 0.633 38 A CB -0.603 18.412 19.000 0.024 0.000 0.819 38 A HN 0.648 nan 8.150 nan 0.000 0.448 39 E N -0.555 119.691 120.200 0.075 0.000 2.204 39 E HA -0.145 4.205 4.350 0.000 0.000 0.194 39 E C 1.464 178.099 176.600 0.059 0.000 0.989 39 E CA 1.316 57.756 56.400 0.067 0.000 0.824 39 E CB -0.319 29.435 29.700 0.090 0.000 0.756 39 E HN 0.492 nan 8.360 nan 0.000 0.477 40 L N 0.535 121.799 121.223 0.069 0.000 2.629 40 L HA 0.347 4.687 4.340 0.000 0.000 0.230 40 L C 1.045 177.939 176.870 0.039 0.000 1.151 40 L CA 1.140 56.011 54.840 0.052 0.000 0.924 40 L CB 0.114 42.212 42.059 0.065 0.000 1.137 40 L HN 0.307 nan 8.230 nan 0.000 0.457 41 G N 0.230 109.053 108.800 0.038 0.000 2.136 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 41 G C -0.224 174.696 174.900 0.033 0.000 0.989 41 G CA 0.370 45.486 45.100 0.028 0.000 0.682 41 G HN 0.348 nan 8.290 nan 0.000 0.522 42 L N 1.769 123.021 121.223 0.048 0.000 2.345 42 L HA 0.742 5.082 4.340 0.000 0.000 0.274 42 L C 0.886 177.801 176.870 0.076 0.000 0.999 42 L CA 0.067 54.943 54.840 0.060 0.000 0.849 42 L CB 0.956 43.055 42.059 0.068 0.000 1.220 42 L HN 0.373 nan 8.230 nan 0.000 0.422 43 G N 3.170 112.015 108.800 0.074 0.000 2.594 43 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 43 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 43 G C -0.796 174.178 174.900 0.123 0.000 1.229 43 G CA 0.236 45.387 45.100 0.084 0.000 0.843 43 G HN 1.015 nan 8.290 nan 0.000 0.578 44 V N -0.439 119.550 119.914 0.125 0.000 2.851 44 V HA 0.764 4.884 4.120 0.000 0.000 0.307 44 V C -0.530 175.648 176.094 0.140 0.000 1.129 44 V CA -0.878 61.505 62.300 0.139 0.000 0.932 44 V CB 1.278 33.182 31.823 0.134 0.000 1.024 44 V HN 1.218 nan 8.190 nan 0.000 0.426 45 V N 5.522 125.508 119.914 0.119 0.000 2.769 45 V HA 0.866 4.986 4.120 0.000 0.000 0.312 45 V C -1.324 174.759 176.094 -0.017 0.000 1.058 45 V CA -0.727 61.603 62.300 0.050 0.000 0.952 45 V CB 1.896 33.765 31.823 0.077 0.000 1.019 45 V HN 1.184 nan 8.190 nan 0.000 0.445 46 F N 5.757 125.607 119.950 -0.166 0.000 2.539 46 F HA 0.811 5.338 4.527 0.000 0.000 0.318 46 F C -0.104 175.561 175.800 -0.226 0.000 1.135 46 F CA -0.498 57.404 58.000 -0.165 0.000 0.915 46 F CB 1.463 40.397 39.000 -0.110 0.000 1.176 46 F HN 0.593 nan 8.300 nan 0.000 0.440 47 R N 3.861 124.088 120.500 -0.455 0.000 2.808 47 R HA 0.498 4.838 4.340 0.000 0.000 0.272 47 R C -1.592 174.535 176.300 -0.288 0.000 0.995 47 R CA -1.195 54.659 56.100 -0.410 0.000 0.917 47 R CB 2.439 32.131 30.300 -1.012 0.000 1.217 47 R HN 0.550 nan 8.270 nan 0.000 0.471 48 Q N 1.082 120.906 119.800 0.040 0.000 2.379 48 Q HA 0.465 4.805 4.340 0.000 0.000 0.278 48 Q C -1.693 174.536 176.000 0.382 0.000 1.068 48 Q CA -0.321 55.591 55.803 0.182 0.000 0.816 48 Q CB 3.043 31.877 28.738 0.159 0.000 1.387 48 Q HN 0.686 nan 8.270 nan 0.000 0.413 49 T N 1.537 116.271 114.554 0.301 0.000 2.885 49 T HA 0.423 4.773 4.350 0.000 0.000 0.322 49 T C -0.412 174.354 174.700 0.110 0.000 1.387 49 T CA -0.406 61.819 62.100 0.208 0.000 1.041 49 T CB 0.961 69.860 68.868 0.052 0.000 1.287 49 T HN 0.612 nan 8.240 nan 0.000 0.491 50 N N 1.393 120.157 118.700 0.107 0.000 2.353 50 N HA 0.125 4.865 4.740 0.000 0.000 0.185 50 N C -0.677 174.748 175.510 -0.141 0.000 1.098 50 N CA 0.353 53.383 53.050 -0.033 0.000 0.872 50 N CB 0.346 38.768 38.487 -0.108 0.000 0.970 50 N HN 0.587 nan 8.380 nan 0.000 0.467 51 Y N 1.056 121.303 120.300 -0.089 0.000 2.330 51 Y HA 0.149 4.699 4.550 -0.000 0.000 0.336 51 Y C 1.674 177.490 175.900 -0.140 0.000 1.036 51 Y CA -0.739 57.295 58.100 -0.110 0.000 1.125 51 Y CB 1.759 40.137 38.460 -0.137 0.000 1.194 51 Y HN -0.055 nan 8.280 nan 0.000 0.469 52 E N 2.708 122.907 120.200 -0.001 0.000 2.058 52 E HA -0.193 4.157 4.350 0.000 0.000 0.194 52 E C 2.131 178.694 176.600 -0.062 0.000 0.997 52 E CA 1.543 57.911 56.400 -0.054 0.000 0.801 52 E CB -0.209 29.453 29.700 -0.062 0.000 0.746 52 E HN 1.066 nan 8.360 nan 0.000 0.450 53 G N 0.647 109.427 108.800 -0.034 0.000 2.469 53 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 53 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 53 G C 1.530 176.325 174.900 -0.176 0.000 1.150 53 G CA 1.170 46.226 45.100 -0.074 0.000 0.763 53 G HN 0.333 nan 8.290 nan 0.000 0.561 54 Q N 0.007 119.658 119.800 -0.249 0.000 2.046 54 Q HA 0.096 4.436 4.340 0.000 0.000 0.200 54 Q C 2.426 178.048 176.000 -0.630 0.000 0.975 54 Q CA 0.925 56.399 55.803 -0.550 0.000 0.836 54 Q CB -0.532 27.809 28.738 -0.662 0.000 0.896 54 Q HN 0.429 nan 8.270 nan 0.000 0.428 55 L N -0.067 120.951 121.223 -0.342 0.000 2.042 55 L HA -0.217 4.123 4.340 0.000 0.000 0.210 55 L C 2.264 179.105 176.870 -0.048 0.000 1.076 55 L CA 1.475 56.247 54.840 -0.113 0.000 0.749 55 L CB -0.360 41.676 42.059 -0.039 0.000 0.893 55 L HN 0.409 nan 8.230 nan 0.000 0.432 56 I N -0.212 120.308 120.570 -0.083 0.000 2.127 56 I HA -0.357 3.813 4.170 0.000 0.000 0.241 56 I C 2.463 178.565 176.117 -0.025 0.000 1.075 56 I CA 1.600 62.875 61.300 -0.041 0.000 1.334 56 I CB -0.328 37.645 38.000 -0.045 0.000 1.040 56 I HN 0.310 nan 8.210 nan 0.000 0.405 57 E N -0.139 120.007 120.200 -0.090 0.000 2.118 57 E HA -0.242 4.108 4.350 0.000 0.000 0.195 57 E C 2.079 178.719 176.600 0.067 0.000 0.992 57 E CA 1.319 57.687 56.400 -0.054 0.000 0.804 57 E CB -0.212 29.407 29.700 -0.136 0.000 0.741 57 E HN 0.547 nan 8.360 nan 0.000 0.458 58 W N 0.787 122.074 121.300 -0.022 0.000 2.358 58 W HA -0.129 4.531 4.660 0.000 0.000 0.303 58 W C 2.455 178.954 176.519 -0.034 0.000 1.208 58 W CA 0.925 58.249 57.345 -0.034 0.000 1.274 58 W CB -1.235 28.189 29.460 -0.060 0.000 1.138 58 W HN 0.029 nan 8.180 nan 0.000 0.515 59 V N 1.026 121.061 119.914 0.202 0.000 2.343 59 V HA -0.322 3.798 4.120 0.000 0.000 0.247 59 V C 2.016 178.182 176.094 0.121 0.000 1.051 59 V CA 2.434 64.805 62.300 0.118 0.000 1.036 59 V CB -0.617 31.249 31.823 0.071 0.000 0.654 59 V HN 0.226 nan 8.190 nan 0.000 0.451 60 Q N -0.437 119.428 119.800 0.108 0.000 2.112 60 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 60 Q C 2.245 178.313 176.000 0.114 0.000 0.987 60 Q CA 2.446 58.316 55.803 0.113 0.000 0.858 60 Q CB -0.137 28.645 28.738 0.074 0.000 0.905 60 Q HN 0.712 nan 8.270 nan 0.000 0.420 61 Q N -1.429 118.425 119.800 0.090 0.000 2.247 61 Q HA 0.211 4.551 4.340 0.000 0.000 0.211 61 Q C 1.401 177.409 176.000 0.013 0.000 0.861 61 Q CA 0.301 56.111 55.803 0.012 0.000 0.949 61 Q CB 0.501 29.275 28.738 0.060 0.000 1.115 61 Q HN 0.352 nan 8.270 nan 0.000 0.507 62 A N 0.118 123.002 122.820 0.107 0.000 1.902 62 A HA -0.249 4.071 4.320 0.000 0.000 0.217 62 A C 1.708 179.438 177.584 0.244 0.000 1.181 62 A CA 1.948 54.112 52.037 0.212 0.000 0.623 62 A CB -0.898 18.188 19.000 0.143 0.000 0.818 62 A HN 0.714 nan 8.150 nan 0.000 0.443 63 H N -1.280 117.885 119.070 0.158 0.000 2.387 63 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 63 H C 1.864 177.239 175.328 0.079 0.000 1.099 63 H CA 1.721 57.837 56.048 0.113 0.000 1.315 63 H CB -0.519 29.288 29.762 0.076 0.000 1.380 63 H HN 0.539 nan 8.280 nan 0.000 0.513 64 Q N 0.160 119.647 119.800 -0.522 0.000 2.224 64 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 64 Q C 1.486 177.413 176.000 -0.122 0.000 0.970 64 Q CA 1.380 56.985 55.803 -0.329 0.000 0.865 64 Q CB 0.141 28.662 28.738 -0.361 0.000 0.922 64 Q HN 0.735 nan 8.270 nan 0.000 0.445 65 E N -1.433 118.729 120.200 -0.065 0.000 2.479 65 E HA 0.051 4.401 4.350 0.000 0.000 0.193 65 E C 0.779 177.200 176.600 -0.299 0.000 1.049 65 E CA 0.341 56.684 56.400 -0.095 0.000 0.870 65 E CB 0.638 30.383 29.700 0.076 0.000 0.944 65 E HN 0.474 nan 8.360 nan 0.000 0.492 66 G N 0.755 109.440 108.800 -0.191 0.000 2.179 66 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 66 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 66 G C 0.063 174.832 174.900 -0.219 0.000 0.990 66 G CA -0.394 44.584 45.100 -0.204 0.000 0.646 66 G HN 0.145 nan 8.290 nan 0.000 0.517 67 F N -0.421 119.537 119.950 0.015 0.000 2.490 67 F HA 0.537 5.064 4.527 -0.000 0.000 0.336 67 F C 1.572 177.396 175.800 0.039 0.000 1.178 67 F CA 0.446 58.458 58.000 0.019 0.000 1.301 67 F CB 0.751 39.757 39.000 0.010 0.000 1.175 67 F HN 0.010 nan 8.300 nan 0.000 0.593 68 L N 0.648 122.016 121.223 0.242 0.000 2.817 68 L HA 0.612 4.952 4.340 0.000 0.000 0.248 68 L C -0.019 176.925 176.870 0.123 0.000 1.133 68 L CA 0.311 55.236 54.840 0.141 0.000 0.935 68 L CB 0.176 42.294 42.059 0.097 0.000 1.266 68 L HN 0.681 nan 8.230 nan 0.000 0.535 69 A N -0.018 122.886 122.820 0.139 0.000 2.597 69 A HA 0.624 4.944 4.320 0.000 0.000 0.292 69 A C -1.652 175.964 177.584 0.055 0.000 1.057 69 A CA -0.467 51.625 52.037 0.093 0.000 0.674 69 A CB 0.907 19.956 19.000 0.082 0.000 1.278 69 A HN 0.046 nan 8.150 nan 0.000 0.416 70 I N 0.977 121.561 120.570 0.024 0.000 2.465 70 I HA 0.484 4.654 4.170 0.000 0.000 0.291 70 I C -0.778 175.323 176.117 -0.026 0.000 1.014 70 I CA -1.055 60.226 61.300 -0.033 0.000 1.093 70 I CB 2.115 40.096 38.000 -0.031 0.000 1.267 70 I HN 0.337 nan 8.210 nan 0.000 0.431 71 V N 6.834 126.719 119.914 -0.048 0.000 2.350 71 V HA 0.393 4.513 4.120 0.000 0.000 0.276 71 V C -0.497 175.528 176.094 -0.115 0.000 1.028 71 V CA -0.544 61.718 62.300 -0.063 0.000 0.860 71 V CB 1.595 33.413 31.823 -0.008 0.000 0.990 71 V HN 0.399 nan 8.190 nan 0.000 0.453 72 L N 5.496 126.626 121.223 -0.155 0.000 2.376 72 L HA 0.634 4.974 4.340 0.000 0.000 0.275 72 L C -0.550 176.183 176.870 -0.228 0.000 0.987 72 L CA -0.099 54.652 54.840 -0.148 0.000 0.828 72 L CB 1.784 43.781 42.059 -0.103 0.000 1.249 72 L HN 0.563 nan 8.230 nan 0.000 0.409 73 N N 6.295 124.885 118.700 -0.183 0.000 2.621 73 N HA 0.474 5.214 4.740 0.000 0.000 0.237 73 N C -2.284 173.180 175.510 -0.077 0.000 0.997 73 N CA -2.120 50.815 53.050 -0.192 0.000 0.918 73 N CB 1.768 40.215 38.487 -0.066 0.000 1.122 73 N HN 0.377 nan 8.380 nan 0.000 0.510 74 P HA 0.149 nan 4.420 nan 0.000 0.242 74 P C 0.674 177.953 177.300 -0.034 0.000 1.197 74 P CA 0.446 63.511 63.100 -0.058 0.000 0.765 74 P CB 0.014 31.655 31.700 -0.098 0.000 0.936 75 G N 0.463 109.282 108.800 0.032 0.000 2.562 75 G HA2 -0.234 3.726 3.960 0.000 0.000 0.250 75 G HA3 -0.234 3.726 3.960 0.000 0.000 0.250 75 G C 1.057 175.955 174.900 -0.003 0.000 1.269 75 G CA -0.067 45.064 45.100 0.053 0.000 0.919 75 G HN 0.275 nan 8.290 nan 0.000 0.574 76 A N -0.630 122.214 122.820 0.040 0.000 2.172 76 A HA 0.349 4.670 4.320 0.000 0.000 0.216 76 A C 2.500 180.037 177.584 -0.079 0.000 1.154 76 A CA 1.853 53.932 52.037 0.069 0.000 0.701 76 A CB -0.343 18.820 19.000 0.272 0.000 0.789 76 A HN 0.940 nan 8.150 nan 0.000 0.465 77 L N -0.364 120.719 121.223 -0.233 0.000 2.362 77 L HA -0.124 4.216 4.340 0.000 0.000 0.219 77 L C 2.874 179.446 176.870 -0.497 0.000 1.134 77 L CA 1.479 55.980 54.840 -0.564 0.000 0.807 77 L CB -0.683 41.128 42.059 -0.413 0.000 0.927 77 L HN 0.628 nan 8.230 nan 0.000 0.447 78 T N -2.274 112.026 114.554 -0.423 0.000 2.881 78 T HA -0.216 4.134 4.350 0.000 0.000 0.270 78 T C 1.593 176.068 174.700 -0.375 0.000 1.068 78 T CA 1.147 63.017 62.100 -0.384 0.000 1.131 78 T CB -0.299 68.444 68.868 -0.209 0.000 0.871 78 T HN 0.413 nan 8.240 nan 0.000 0.479 79 H N -0.264 118.842 119.070 0.060 0.000 2.539 79 H HA 0.234 4.790 4.556 -0.000 0.000 0.267 79 H C 0.856 176.348 175.328 0.273 0.000 0.982 79 H CA 0.712 56.881 56.048 0.202 0.000 1.146 79 H CB -0.304 29.737 29.762 0.464 0.000 1.382 79 H HN 0.887 nan 8.280 nan 0.000 0.577 80 Y N -3.153 117.080 120.300 -0.111 0.000 2.730 80 Y HA 0.293 4.843 4.550 -0.000 0.000 0.298 80 Y C 0.451 176.145 175.900 -0.343 0.000 0.948 80 Y CA -0.318 57.664 58.100 -0.197 0.000 1.127 80 Y CB 0.123 38.557 38.460 -0.043 0.000 1.437 80 Y HN -0.024 nan 8.280 nan 0.000 0.589 81 S N 1.596 116.919 115.700 -0.629 0.000 3.072 81 S HA 0.213 4.683 4.470 0.000 0.000 0.306 81 S C 0.300 174.723 174.600 -0.295 0.000 1.207 81 S CA -0.443 57.493 58.200 -0.439 0.000 1.008 81 S CB -0.707 62.222 63.200 -0.452 0.000 1.390 81 S HN 0.462 nan 8.310 nan 0.000 0.523 82 Y N 2.739 123.016 120.300 -0.039 0.000 2.421 82 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 82 Y C 2.460 178.345 175.900 -0.026 0.000 1.136 82 Y CA 0.833 58.921 58.100 -0.020 0.000 1.255 82 Y CB -0.134 38.334 38.460 0.014 0.000 0.991 82 Y HN 0.803 nan 8.280 nan 0.000 0.552 83 A N -0.066 122.805 122.820 0.085 0.000 1.969 83 A HA -0.142 4.178 4.320 0.000 0.000 0.218 83 A C 2.196 179.785 177.584 0.009 0.000 1.169 83 A CA 1.091 53.155 52.037 0.045 0.000 0.635 83 A CB -0.736 18.276 19.000 0.019 0.000 0.810 83 A HN 0.515 nan 8.150 nan 0.000 0.445 84 L N -0.605 120.596 121.223 -0.036 0.000 2.072 84 L HA -0.083 4.257 4.340 0.000 0.000 0.205 84 L C 2.495 179.354 176.870 -0.017 0.000 1.079 84 L CA 1.281 56.093 54.840 -0.047 0.000 0.752 84 L CB -0.299 41.699 42.059 -0.102 0.000 0.906 84 L HN 0.512 nan 8.230 nan 0.000 0.436 85 L N -0.237 120.983 121.223 -0.005 0.000 2.013 85 L HA -0.320 4.020 4.340 0.000 0.000 0.212 85 L C 2.033 178.931 176.870 0.046 0.000 1.073 85 L CA 2.048 56.908 54.840 0.034 0.000 0.753 85 L CB -0.457 41.663 42.059 0.102 0.000 0.890 85 L HN 0.354 nan 8.230 nan 0.000 0.432 86 D N -0.205 120.229 120.400 0.057 0.000 2.183 86 D HA -0.087 4.553 4.640 0.000 0.000 0.203 86 D C 2.196 178.517 176.300 0.035 0.000 0.969 86 D CA 1.234 55.261 54.000 0.047 0.000 0.842 86 D CB 0.116 40.945 40.800 0.048 0.000 0.957 86 D HN 0.470 nan 8.370 nan 0.000 0.484 87 A N 1.007 123.845 122.820 0.030 0.000 1.877 87 A HA -0.160 4.160 4.320 0.000 0.000 0.216 87 A C 2.295 179.901 177.584 0.037 0.000 1.186 87 A CA 1.402 53.458 52.037 0.031 0.000 0.620 87 A CB -0.811 18.202 19.000 0.021 0.000 0.822 87 A HN 0.383 nan 8.150 nan 0.000 0.443 88 I N -2.153 118.434 120.570 0.028 0.000 2.361 88 I HA -0.192 3.978 4.170 0.000 0.000 0.251 88 I C 2.147 178.282 176.117 0.030 0.000 1.133 88 I CA 1.604 62.921 61.300 0.029 0.000 1.413 88 I CB -0.167 37.843 38.000 0.017 0.000 1.073 88 I HN 0.087 nan 8.210 nan 0.000 0.424 89 R N 1.108 121.625 120.500 0.029 0.000 2.189 89 R HA 0.108 4.448 4.340 0.000 0.000 0.218 89 R C 2.127 178.441 176.300 0.023 0.000 1.074 89 R CA 1.104 57.219 56.100 0.024 0.000 0.991 89 R CB -0.441 29.874 30.300 0.025 0.000 0.883 89 R HN 0.577 nan 8.270 nan 0.000 0.457 90 A N 1.077 123.916 122.820 0.031 0.000 2.235 90 A HA -0.071 4.249 4.320 0.000 0.000 0.208 90 A C 0.459 178.063 177.584 0.033 0.000 1.172 90 A CA 0.416 52.472 52.037 0.032 0.000 0.786 90 A CB -0.002 19.023 19.000 0.041 0.000 0.804 90 A HN 0.308 nan 8.150 nan 0.000 0.479 91 Q N -2.119 117.700 119.800 0.032 0.000 2.456 91 Q HA 0.586 4.926 4.340 0.000 0.000 0.283 91 Q C -2.809 173.182 176.000 -0.015 0.000 1.084 91 Q CA -1.628 54.190 55.803 0.025 0.000 0.801 91 Q CB 1.055 29.880 28.738 0.145 0.000 1.434 91 Q HN 0.004 nan 8.270 nan 0.000 0.419 92 P HA 0.151 nan 4.420 nan 0.000 0.245 92 P C -0.283 177.013 177.300 -0.006 0.000 1.203 92 P CA 0.165 63.224 63.100 -0.069 0.000 0.792 92 P CB 0.565 32.177 31.700 -0.147 0.000 0.997 93 L N 2.941 124.187 121.223 0.037 0.000 2.426 93 L HA 0.233 4.573 4.340 0.000 0.000 0.271 93 L C -1.796 175.107 176.870 0.056 0.000 1.169 93 L CA -1.998 52.881 54.840 0.065 0.000 0.836 93 L CB -0.406 41.717 42.059 0.106 0.000 1.112 93 L HN -0.089 nan 8.230 nan 0.000 0.465 94 P HA 0.111 nan 4.420 nan 0.000 0.271 94 P C -0.915 176.425 177.300 0.066 0.000 1.216 94 P CA -0.116 63.026 63.100 0.070 0.000 0.771 94 P CB 1.272 33.029 31.700 0.095 0.000 0.864 95 V N 4.159 124.101 119.914 0.048 0.000 2.483 95 V HA 0.228 4.348 4.120 0.000 0.000 0.297 95 V C 0.181 176.275 176.094 0.001 0.000 1.027 95 V CA -0.762 61.550 62.300 0.020 0.000 0.855 95 V CB 2.198 34.025 31.823 0.006 0.000 0.995 95 V HN 0.263 nan 8.190 nan 0.000 0.424 96 V N 3.998 123.904 119.914 -0.013 0.000 2.370 96 V HA 0.400 4.520 4.120 0.000 0.000 0.283 96 V C 0.167 176.197 176.094 -0.106 0.000 1.023 96 V CA -0.546 61.721 62.300 -0.055 0.000 0.857 96 V CB 1.591 33.390 31.823 -0.039 0.000 0.985 96 V HN 0.965 nan 8.190 nan 0.000 0.443 97 E N 3.651 123.778 120.200 -0.121 0.000 2.283 97 E HA 0.603 4.953 4.350 0.000 0.000 0.278 97 E C -1.471 174.967 176.600 -0.270 0.000 1.027 97 E CA -0.307 55.979 56.400 -0.190 0.000 0.843 97 E CB 1.802 31.438 29.700 -0.107 0.000 1.062 97 E HN 0.469 nan 8.360 nan 0.000 0.401 98 V N 5.043 124.664 119.914 -0.489 0.000 2.841 98 V HA 0.349 4.469 4.120 0.000 0.000 0.310 98 V C -1.268 174.388 176.094 -0.730 0.000 1.090 98 V CA -0.675 61.314 62.300 -0.519 0.000 0.930 98 V CB 2.181 33.617 31.823 -0.645 0.000 1.014 98 V HN 0.736 nan 8.190 nan 0.000 0.425 99 H N 5.349 124.375 119.070 -0.073 0.000 2.856 99 H HA 0.405 4.961 4.556 0.000 0.000 0.355 99 H C 0.428 175.812 175.328 0.094 0.000 1.079 99 H CA -0.494 55.567 56.048 0.021 0.000 1.240 99 H CB 2.289 32.064 29.762 0.022 0.000 1.701 99 H HN 0.461 nan 8.280 nan 0.000 0.527 100 L N 1.312 122.711 121.223 0.294 0.000 2.042 100 L HA -0.125 4.215 4.340 0.000 0.000 0.210 100 L C 1.361 178.347 176.870 0.193 0.000 1.076 100 L CA 1.597 56.617 54.840 0.301 0.000 0.749 100 L CB -0.245 42.035 42.059 0.368 0.000 0.893 100 L HN 0.571 nan 8.230 nan 0.000 0.432 101 T N -3.353 111.299 114.554 0.163 0.000 2.944 101 T HA 0.217 4.567 4.350 0.000 0.000 0.284 101 T C 0.054 174.726 174.700 -0.046 0.000 1.010 101 T CA -0.881 61.232 62.100 0.022 0.000 1.025 101 T CB 1.399 70.237 68.868 -0.049 0.000 1.079 101 T HN -0.053 nan 8.240 nan 0.000 0.516 102 N N 1.399 120.030 118.700 -0.114 0.000 2.399 102 N HA 0.099 4.839 4.740 0.000 0.000 0.259 102 N C 1.085 176.492 175.510 -0.172 0.000 1.160 102 N CA -0.422 52.548 53.050 -0.133 0.000 0.946 102 N CB -0.144 38.267 38.487 -0.127 0.000 1.156 102 N HN 0.665 nan 8.380 nan 0.000 0.489 103 L N 2.953 124.014 121.223 -0.270 0.000 2.265 103 L HA -0.161 4.179 4.340 0.000 0.000 0.215 103 L C 0.884 177.443 176.870 -0.518 0.000 1.117 103 L CA 1.059 55.629 54.840 -0.450 0.000 0.782 103 L CB -0.370 41.322 42.059 -0.611 0.000 0.914 103 L HN 0.628 nan 8.230 nan 0.000 0.441 104 H N -0.889 118.093 119.070 -0.146 0.000 2.539 104 H HA 0.200 4.756 4.556 -0.000 0.000 0.267 104 H C 1.385 176.637 175.328 -0.128 0.000 0.982 104 H CA 0.534 56.505 56.048 -0.129 0.000 1.146 104 H CB 0.248 29.952 29.762 -0.097 0.000 1.382 104 H HN 0.263 nan 8.280 nan 0.000 0.577 105 A N 0.227 122.993 122.820 -0.090 0.000 2.637 105 A HA 0.346 4.666 4.320 0.000 0.000 0.293 105 A C 0.943 178.445 177.584 -0.136 0.000 1.216 105 A CA -0.369 51.613 52.037 -0.091 0.000 0.956 105 A CB 0.265 19.218 19.000 -0.078 0.000 1.174 105 A HN 0.192 nan 8.150 nan 0.000 0.525 106 R N -0.324 120.062 120.500 -0.190 0.000 2.893 106 R HA 0.449 4.789 4.340 0.000 0.000 0.108 106 R C -0.821 175.335 176.300 -0.240 0.000 0.889 106 R CA -0.754 55.216 56.100 -0.217 0.000 0.627 106 R CB 0.039 30.180 30.300 -0.265 0.000 0.778 106 R HN 0.294 nan 8.270 nan 0.000 0.360 107 E N 1.499 121.488 120.200 -0.352 0.000 2.319 107 E HA 0.040 4.390 4.350 0.000 0.000 0.268 107 E C 0.286 176.625 176.600 -0.435 0.000 1.050 107 E CA -0.098 56.092 56.400 -0.349 0.000 0.878 107 E CB 1.110 30.594 29.700 -0.360 0.000 1.066 107 E HN 0.419 nan 8.360 nan 0.000 0.406 108 E N 1.489 121.546 120.200 -0.238 0.000 2.114 108 E HA -0.273 4.077 4.350 0.000 0.000 0.199 108 E C 1.534 177.999 176.600 -0.225 0.000 1.008 108 E CA 1.647 57.939 56.400 -0.179 0.000 0.810 108 E CB -0.123 29.537 29.700 -0.067 0.000 0.739 108 E HN 0.689 nan 8.360 nan 0.000 0.456 109 F N -0.001 119.857 119.950 -0.154 0.000 2.293 109 F HA 0.026 4.553 4.527 0.000 0.000 0.300 109 F C 1.929 177.525 175.800 -0.340 0.000 1.086 109 F CA 0.627 58.517 58.000 -0.184 0.000 1.375 109 F CB -0.450 38.476 39.000 -0.124 0.000 1.045 109 F HN -0.178 nan 8.300 nan 0.000 0.516 110 R N 0.784 120.574 120.500 -1.184 0.000 2.237 110 R HA 0.010 4.350 4.340 0.000 0.000 0.219 110 R C 1.914 177.774 176.300 -0.734 0.000 1.080 110 R CA 0.859 56.202 56.100 -1.261 0.000 0.995 110 R CB -0.344 29.362 30.300 -0.991 0.000 0.875 110 R HN 0.409 nan 8.270 nan 0.000 0.462 111 R N 0.278 120.524 120.500 -0.423 0.000 2.307 111 R HA -0.024 4.316 4.340 0.000 0.000 0.199 111 R C 0.623 176.912 176.300 -0.019 0.000 1.000 111 R CA 0.339 56.288 56.100 -0.251 0.000 1.023 111 R CB -0.072 30.175 30.300 -0.088 0.000 0.908 111 R HN 0.246 nan 8.270 nan 0.000 0.473 112 H N -0.113 118.906 119.070 -0.085 0.000 2.504 112 H HA 0.284 4.840 4.556 -0.000 0.000 0.322 112 H C -1.426 173.984 175.328 0.137 0.000 1.055 112 H CA -0.480 55.595 56.048 0.044 0.000 1.231 112 H CB 1.663 31.464 29.762 0.065 0.000 1.417 112 H HN -0.178 nan 8.280 nan 0.000 0.472 113 S N 4.270 119.940 115.700 -0.050 0.000 2.456 113 S HA 0.242 4.712 4.470 0.000 0.000 0.316 113 S C 1.250 175.730 174.600 -0.200 0.000 1.089 113 S CA -0.310 57.846 58.200 -0.073 0.000 1.101 113 S CB 0.497 63.708 63.200 0.018 0.000 0.995 113 S HN 0.603 nan 8.310 nan 0.000 0.468 114 V N 3.204 122.938 119.914 -0.301 0.000 3.306 114 V HA 0.085 4.205 4.120 0.000 0.000 0.264 114 V C 1.700 177.743 176.094 -0.086 0.000 1.149 114 V CA 1.604 63.764 62.300 -0.232 0.000 1.143 114 V CB -1.326 30.224 31.823 -0.457 0.000 0.767 114 V HN 0.936 nan 8.190 nan 0.000 0.476 115 T N -2.423 112.083 114.554 -0.081 0.000 3.040 115 T HA 0.326 4.676 4.350 0.000 0.000 0.252 115 T C 2.036 176.730 174.700 -0.009 0.000 1.064 115 T CA 0.883 62.959 62.100 -0.038 0.000 1.110 115 T CB -0.014 68.822 68.868 -0.054 0.000 0.921 115 T HN 0.666 nan 8.240 nan 0.000 0.480 116 A N 3.160 125.981 122.820 0.002 0.000 1.917 116 A HA 0.001 4.321 4.320 0.000 0.000 0.219 116 A C 0.341 177.934 177.584 0.016 0.000 1.182 116 A CA 1.508 53.556 52.037 0.019 0.000 0.633 116 A CB -1.809 17.215 19.000 0.041 0.000 0.819 116 A HN 0.463 nan 8.150 nan 0.000 0.448 117 P HA -0.107 nan 4.420 nan 0.000 0.218 117 P C 1.216 178.527 177.300 0.019 0.000 1.146 117 P CA 1.756 64.870 63.100 0.024 0.000 0.813 117 P CB -0.029 31.692 31.700 0.036 0.000 0.778 118 A N -2.565 120.265 122.820 0.018 0.000 2.308 118 A HA 0.110 4.430 4.320 0.000 0.000 0.217 118 A C 0.886 178.476 177.584 0.010 0.000 1.216 118 A CA 0.064 52.111 52.037 0.016 0.000 0.864 118 A CB -0.675 18.338 19.000 0.020 0.000 0.902 118 A HN 0.168 nan 8.150 nan 0.000 0.499 119 C N -0.674 118.627 119.300 0.002 0.000 2.382 119 C HA 0.372 4.832 4.460 0.000 0.000 0.363 119 C C 1.912 176.893 174.990 -0.015 0.000 1.213 119 C CA -0.782 58.231 59.018 -0.008 0.000 2.363 119 C CB 0.750 28.477 27.740 -0.021 0.000 2.397 119 C HN 0.543 nan 8.230 nan 0.000 0.573 120 R N 0.690 121.179 120.500 -0.018 0.000 2.096 120 R HA 0.095 4.436 4.340 0.000 0.000 0.235 120 R C 0.896 177.131 176.300 -0.108 0.000 1.127 120 R CA 1.206 57.284 56.100 -0.037 0.000 0.968 120 R CB -0.454 29.838 30.300 -0.015 0.000 0.861 120 R HN 0.993 nan 8.270 nan 0.000 0.440 121 G N -0.760 107.966 108.800 -0.122 0.000 2.488 121 G HA2 0.436 4.396 3.960 0.000 0.000 0.301 121 G HA3 0.436 4.396 3.960 0.000 0.000 0.301 121 G C -1.778 173.066 174.900 -0.094 0.000 1.339 121 G CA -0.650 44.370 45.100 -0.133 0.000 0.803 121 G HN 0.101 nan 8.290 nan 0.000 0.482 122 I N -0.127 120.406 120.570 -0.062 0.000 2.569 122 I HA 0.744 4.914 4.170 0.000 0.000 0.290 122 I C -1.278 174.852 176.117 0.022 0.000 1.088 122 I CA -1.204 60.090 61.300 -0.010 0.000 1.047 122 I CB 2.075 40.108 38.000 0.054 0.000 1.237 122 I HN 0.738 nan 8.210 nan 0.000 0.421 123 V N 6.670 126.603 119.914 0.032 0.000 2.577 123 V HA 0.915 5.035 4.120 0.000 0.000 0.303 123 V C -1.054 175.148 176.094 0.179 0.000 1.042 123 V CA 0.354 62.733 62.300 0.132 0.000 0.872 123 V CB 1.843 33.725 31.823 0.099 0.000 0.998 123 V HN 0.921 nan 8.190 nan 0.000 0.423 124 S N 3.651 119.481 115.700 0.216 0.000 2.533 124 S HA 0.900 5.370 4.470 0.000 0.000 0.271 124 S C 0.285 174.732 174.600 -0.256 0.000 1.143 124 S CA 0.142 58.400 58.200 0.096 0.000 0.891 124 S CB 1.433 64.734 63.200 0.168 0.000 1.105 124 S HN 2.528 nan 8.310 nan 0.000 0.468 125 G N 0.774 109.431 108.800 -0.240 0.000 2.336 125 G HA2 -0.144 3.816 3.960 0.000 0.000 0.194 125 G HA3 -0.144 3.816 3.960 0.000 0.000 0.194 125 G C 0.058 174.737 174.900 -0.370 0.000 0.999 125 G CA -0.071 44.764 45.100 -0.442 0.000 0.669 125 G HN 0.799 nan 8.290 nan 0.000 0.482 126 F N 2.357 122.351 119.950 0.073 0.000 2.639 126 F HA 0.479 5.006 4.527 0.000 0.000 0.300 126 F C 1.871 177.732 175.800 0.101 0.000 1.109 126 F CA 0.651 58.689 58.000 0.063 0.000 1.335 126 F CB 0.459 39.477 39.000 0.031 0.000 1.014 126 F HN 0.678 nan 8.300 nan 0.000 0.537 127 G N 1.496 110.448 108.800 0.253 0.000 2.575 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 127 G C -1.599 173.509 174.900 0.346 0.000 1.264 127 G CA -0.320 44.938 45.100 0.263 0.000 0.935 127 G HN 0.178 nan 8.290 nan 0.000 0.568 128 P HA -0.118 nan 4.420 nan 0.000 0.218 128 P C 2.233 179.810 177.300 0.461 0.000 1.154 128 P CA 1.862 65.216 63.100 0.423 0.000 0.872 128 P CB -0.137 31.807 31.700 0.408 0.000 0.790 129 L N -1.346 120.033 121.223 0.260 0.000 2.349 129 L HA -0.162 4.178 4.340 0.000 0.000 0.220 129 L C 2.218 179.090 176.870 0.003 0.000 1.130 129 L CA 1.139 55.954 54.840 -0.042 0.000 0.791 129 L CB -0.826 41.209 42.059 -0.040 0.000 0.918 129 L HN 0.025 nan 8.230 nan 0.000 0.444 130 S N -1.021 114.827 115.700 0.246 0.000 2.400 130 S HA -0.200 4.270 4.470 0.000 0.000 0.232 130 S C 1.743 176.371 174.600 0.046 0.000 1.025 130 S CA 1.288 59.600 58.200 0.186 0.000 0.993 130 S CB -0.325 63.007 63.200 0.219 0.000 0.808 130 S HN 0.396 nan 8.310 nan 0.000 0.478 131 Y N 1.593 121.939 120.300 0.077 0.000 2.220 131 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 131 Y C 2.452 178.362 175.900 0.017 0.000 1.129 131 Y CA 0.666 58.837 58.100 0.117 0.000 1.161 131 Y CB -0.363 38.271 38.460 0.289 0.000 0.997 131 Y HN 0.068 nan 8.280 nan 0.000 0.522 132 K N 0.723 121.073 120.400 -0.084 0.000 2.044 132 K HA -0.199 4.121 4.320 0.000 0.000 0.210 132 K C 1.950 178.392 176.600 -0.264 0.000 1.049 132 K CA 1.512 57.507 56.287 -0.486 0.000 0.927 132 K CB -0.593 31.049 32.500 -1.429 0.000 0.713 132 K HN 0.326 nan 8.250 nan 0.000 0.443 133 L N 0.287 121.360 121.223 -0.250 0.000 2.013 133 L HA -0.228 4.113 4.340 0.000 0.000 0.212 133 L C 2.675 179.505 176.870 -0.066 0.000 1.073 133 L CA 1.599 56.326 54.840 -0.189 0.000 0.753 133 L CB -0.828 41.079 42.059 -0.253 0.000 0.890 133 L HN 0.273 nan 8.230 nan 0.000 0.432 134 A N 0.104 122.903 122.820 -0.034 0.000 1.940 134 A HA -0.173 4.147 4.320 0.000 0.000 0.219 134 A C 2.264 179.907 177.584 0.098 0.000 1.176 134 A CA 1.429 53.483 52.037 0.029 0.000 0.631 134 A CB -0.620 18.372 19.000 -0.014 0.000 0.814 134 A HN 0.378 nan 8.150 nan 0.000 0.446 135 L N -0.633 120.641 121.223 0.084 0.000 2.056 135 L HA -0.131 4.209 4.340 0.000 0.000 0.207 135 L C 2.611 179.520 176.870 0.065 0.000 1.078 135 L CA 1.312 56.213 54.840 0.101 0.000 0.749 135 L CB -0.587 41.563 42.059 0.153 0.000 0.901 135 L HN 0.379 nan 8.230 nan 0.000 0.433 136 V N -1.014 118.916 119.914 0.027 0.000 2.490 136 V HA -0.334 3.786 4.120 0.000 0.000 0.250 136 V C 2.279 178.397 176.094 0.039 0.000 1.061 136 V CA 1.733 64.039 62.300 0.010 0.000 1.064 136 V CB -0.500 31.302 31.823 -0.035 0.000 0.670 136 V HN 0.531 nan 8.190 nan 0.000 0.461 137 Y N -0.068 120.212 120.300 -0.033 0.000 2.220 137 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 137 Y C 2.109 178.004 175.900 -0.008 0.000 1.129 137 Y CA 1.875 59.960 58.100 -0.024 0.000 1.161 137 Y CB -0.194 38.249 38.460 -0.028 0.000 0.997 137 Y HN 0.264 nan 8.280 nan 0.000 0.522 138 L N 0.371 121.577 121.223 -0.028 0.000 2.156 138 L HA -0.031 4.309 4.340 0.000 0.000 0.208 138 L C 2.605 179.396 176.870 -0.131 0.000 1.095 138 L CA 1.726 56.499 54.840 -0.111 0.000 0.770 138 L CB -1.846 40.242 42.059 0.048 0.000 0.914 138 L HN 0.413 nan 8.230 nan 0.000 0.439 139 A N -0.817 121.961 122.820 -0.070 0.000 1.930 139 A HA -0.217 4.103 4.320 0.000 0.000 0.217 139 A C 2.299 179.830 177.584 -0.088 0.000 1.175 139 A CA 1.473 53.480 52.037 -0.050 0.000 0.627 139 A CB -0.436 18.558 19.000 -0.010 0.000 0.815 139 A HN 0.445 nan 8.150 nan 0.000 0.443 140 E N -0.620 119.504 120.200 -0.127 0.000 2.268 140 E HA -0.042 4.308 4.350 0.000 0.000 0.195 140 E C 0.041 176.524 176.600 -0.195 0.000 0.995 140 E CA 0.957 57.275 56.400 -0.137 0.000 0.836 140 E CB 0.039 29.666 29.700 -0.122 0.000 0.763 140 E HN 0.484 nan 8.360 nan 0.000 0.491 141 T N -0.072 114.299 114.554 -0.306 0.000 2.945 141 T HA 0.707 5.057 4.350 0.000 0.000 0.286 141 T C -0.209 174.390 174.700 -0.168 0.000 1.025 141 T CA 0.061 61.981 62.100 -0.300 0.000 1.039 141 T CB 1.511 70.021 68.868 -0.598 0.000 1.068 141 T HN 0.202 nan 8.240 nan 0.000 0.497 142 L N 0.000 121.152 121.223 -0.118 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502