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 3hhb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.049 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 H N 1.072 120.114 119.070 -0.046 0.000 2.887 2 H HA 0.724 5.283 4.556 0.004 0.000 0.300 2 H C -1.906 173.394 175.328 -0.047 0.000 1.038 2 H CA -0.463 55.559 56.048 -0.043 0.000 1.352 2 H CB 1.093 30.835 29.762 -0.033 0.000 1.473 2 H HN 0.622 nan 8.280 nan 0.000 0.503 3 L N 4.214 125.155 121.223 -0.470 0.000 2.334 3 L HA 0.255 4.599 4.340 0.006 0.000 0.276 3 L C 0.971 177.533 176.870 -0.513 0.000 1.014 3 L CA -0.972 53.605 54.840 -0.440 0.000 0.815 3 L CB 2.103 44.011 42.059 -0.251 0.000 1.268 3 L HN 0.635 nan 8.230 nan 0.000 0.428 4 T N -1.433 112.880 114.554 -0.402 0.000 2.856 4 T HA 0.164 4.518 4.350 0.006 0.000 0.306 4 T C -1.712 172.890 174.700 -0.163 0.000 1.062 4 T CA -1.352 60.604 62.100 -0.241 0.000 1.083 4 T CB 0.893 69.676 68.868 -0.141 0.000 0.984 4 T HN 0.429 nan 8.240 nan 0.000 0.542 5 P HA -0.106 nan 4.420 nan 0.000 0.222 5 P C 1.311 178.565 177.300 -0.077 0.000 1.147 5 P CA 0.975 64.024 63.100 -0.085 0.000 0.790 5 P CB 0.082 31.747 31.700 -0.058 0.000 0.780 6 E N 0.671 120.828 120.200 -0.072 0.000 2.230 6 E HA -0.121 4.232 4.350 0.006 0.000 0.192 6 E C 1.666 178.223 176.600 -0.072 0.000 0.987 6 E CA 0.840 57.205 56.400 -0.059 0.000 0.841 6 E CB -0.762 28.911 29.700 -0.045 0.000 0.783 6 E HN 0.352 nan 8.360 nan 0.000 0.481 7 E N 1.305 121.447 120.200 -0.097 0.000 2.072 7 E HA -0.099 4.255 4.350 0.006 0.000 0.190 7 E C 2.108 178.628 176.600 -0.133 0.000 0.982 7 E CA 0.825 57.157 56.400 -0.114 0.000 0.803 7 E CB -0.016 29.601 29.700 -0.138 0.000 0.755 7 E HN 0.174 nan 8.360 nan 0.000 0.453 8 K N 1.026 121.344 120.400 -0.137 0.000 2.057 8 K HA -0.143 4.181 4.320 0.006 0.000 0.207 8 K C 2.314 178.851 176.600 -0.105 0.000 1.049 8 K CA 1.641 57.844 56.287 -0.140 0.000 0.931 8 K CB -0.048 32.375 32.500 -0.129 0.000 0.714 8 K HN 0.079 nan 8.250 nan 0.000 0.440 9 S N -0.150 115.505 115.700 -0.076 0.000 2.428 9 S HA 0.005 4.478 4.470 0.006 0.000 0.230 9 S C 2.092 176.675 174.600 -0.028 0.000 1.014 9 S CA 0.665 58.838 58.200 -0.046 0.000 0.957 9 S CB 0.000 63.179 63.200 -0.035 0.000 0.784 9 S HN 0.374 nan 8.310 nan 0.000 0.499 10 A N 1.485 124.281 122.820 -0.039 0.000 1.898 10 A HA 0.116 4.440 4.320 0.006 0.000 0.216 10 A C 2.379 179.984 177.584 0.035 0.000 1.181 10 A CA 1.539 53.573 52.037 -0.006 0.000 0.620 10 A CB -1.055 17.933 19.000 -0.021 0.000 0.819 10 A HN 0.448 nan 8.150 nan 0.000 0.442 11 V N -0.560 119.311 119.914 -0.070 0.000 2.307 11 V HA -0.205 3.918 4.120 0.006 0.000 0.245 11 V C 2.756 178.889 176.094 0.065 0.000 1.045 11 V CA 2.466 64.662 62.300 -0.173 0.000 1.024 11 V CB -1.118 30.424 31.823 -0.468 0.000 0.651 11 V HN 0.583 nan 8.190 nan 0.000 0.449 12 T N 0.241 114.803 114.554 0.013 0.000 2.708 12 T HA -0.177 4.177 4.350 0.006 0.000 0.266 12 T C 2.029 176.812 174.700 0.138 0.000 1.037 12 T CA 1.726 63.868 62.100 0.070 0.000 1.146 12 T CB -0.393 68.475 68.868 0.000 0.000 0.865 12 T HN 0.567 nan 8.240 nan 0.000 0.435 13 A N 1.306 124.181 122.820 0.091 0.000 1.877 13 A HA 0.033 4.356 4.320 0.006 0.000 0.216 13 A C 2.294 179.924 177.584 0.076 0.000 1.186 13 A CA 1.032 53.110 52.037 0.070 0.000 0.620 13 A CB -0.819 18.201 19.000 0.034 0.000 0.822 13 A HN 0.440 nan 8.150 nan 0.000 0.443 14 L N -1.330 119.954 121.223 0.103 0.000 2.093 14 L HA -0.133 4.210 4.340 0.006 0.000 0.208 14 L C 2.328 179.247 176.870 0.082 0.000 1.085 14 L CA 1.625 56.450 54.840 -0.025 0.000 0.755 14 L CB -0.562 41.549 42.059 0.086 0.000 0.904 14 L HN 0.800 nan 8.230 nan 0.000 0.435 15 W N 0.758 122.124 121.300 0.110 0.000 2.519 15 W HA -0.088 4.575 4.660 0.005 0.000 0.266 15 W C 1.794 178.380 176.519 0.112 0.000 1.253 15 W CA 1.030 58.472 57.345 0.161 0.000 1.274 15 W CB -0.118 29.466 29.460 0.207 0.000 1.114 15 W HN 0.266 nan 8.180 nan 0.000 0.596 16 G N 0.671 109.576 108.800 0.174 0.000 2.559 16 G HA2 -0.245 3.719 3.960 0.006 0.000 0.216 16 G HA3 -0.245 3.719 3.960 0.006 0.000 0.216 16 G C 1.419 176.332 174.900 0.021 0.000 1.126 16 G CA 0.468 45.620 45.100 0.086 0.000 0.778 16 G HN 0.242 nan 8.290 nan 0.000 0.543 17 K N -0.223 120.190 120.400 0.023 0.000 2.358 17 K HA 0.236 4.560 4.320 0.006 0.000 0.197 17 K C -0.088 176.573 176.600 0.102 0.000 1.025 17 K CA -0.250 56.094 56.287 0.094 0.000 1.104 17 K CB 1.288 33.908 32.500 0.201 0.000 0.855 17 K HN 0.100 nan 8.250 nan 0.000 0.531 18 V N 2.865 122.710 119.914 -0.114 0.000 2.461 18 V HA 0.038 4.162 4.120 0.006 0.000 0.275 18 V C 0.150 176.064 176.094 -0.299 0.000 1.047 18 V CA -0.863 61.262 62.300 -0.292 0.000 0.955 18 V CB 1.030 32.346 31.823 -0.844 0.000 0.988 18 V HN 0.237 nan 8.190 nan 0.000 0.471 19 N N 4.700 123.265 118.700 -0.226 0.000 2.415 19 N HA 0.084 4.827 4.740 0.006 0.000 0.250 19 N C 0.808 176.192 175.510 -0.210 0.000 1.127 19 N CA 0.107 53.057 53.050 -0.167 0.000 0.945 19 N CB 1.563 39.988 38.487 -0.103 0.000 1.196 19 N HN 0.405 nan 8.380 nan 0.000 0.499 20 V N 3.251 123.059 119.914 -0.176 0.000 2.407 20 V HA -0.220 3.903 4.120 0.006 0.000 0.248 20 V C 1.415 177.471 176.094 -0.063 0.000 1.055 20 V CA 1.633 63.864 62.300 -0.116 0.000 1.049 20 V CB -0.313 31.518 31.823 0.015 0.000 0.662 20 V HN 0.574 nan 8.190 nan 0.000 0.455 21 D N -0.337 120.033 120.400 -0.049 0.000 2.097 21 D HA -0.179 4.465 4.640 0.006 0.000 0.197 21 D C 2.186 178.453 176.300 -0.056 0.000 0.984 21 D CA 1.598 55.578 54.000 -0.033 0.000 0.826 21 D CB -0.163 40.624 40.800 -0.022 0.000 0.973 21 D HN 0.645 nan 8.370 nan 0.000 0.460 22 E N 0.447 120.599 120.200 -0.080 0.000 2.047 22 E HA -0.121 4.233 4.350 0.006 0.000 0.191 22 E C 1.957 178.481 176.600 -0.127 0.000 0.987 22 E CA 0.789 57.138 56.400 -0.085 0.000 0.799 22 E CB 0.105 29.759 29.700 -0.077 0.000 0.752 22 E HN -0.006 nan 8.360 nan 0.000 0.449 23 V N 0.841 120.631 119.914 -0.207 0.000 2.515 23 V HA -0.125 3.998 4.120 0.006 0.000 0.250 23 V C 2.333 178.341 176.094 -0.143 0.000 1.058 23 V CA 1.701 63.847 62.300 -0.256 0.000 1.064 23 V CB -0.580 31.016 31.823 -0.378 0.000 0.675 23 V HN 0.523 nan 8.190 nan 0.000 0.461 24 G N 0.254 108.997 108.800 -0.096 0.000 2.421 24 G HA2 -0.148 3.815 3.960 0.006 0.000 0.216 24 G HA3 -0.148 3.815 3.960 0.006 0.000 0.216 24 G C 1.644 176.515 174.900 -0.049 0.000 1.171 24 G CA 0.875 45.943 45.100 -0.052 0.000 0.775 24 G HN 0.561 nan 8.290 nan 0.000 0.543 25 G N 0.054 108.827 108.800 -0.046 0.000 2.422 25 G HA2 -0.133 3.830 3.960 0.006 0.000 0.218 25 G HA3 -0.133 3.830 3.960 0.006 0.000 0.218 25 G C 1.577 176.453 174.900 -0.040 0.000 1.146 25 G CA 1.092 46.172 45.100 -0.034 0.000 0.769 25 G HN 0.497 nan 8.290 nan 0.000 0.547 26 E N 0.145 120.313 120.200 -0.054 0.000 2.072 26 E HA 0.023 4.377 4.350 0.006 0.000 0.190 26 E C 2.876 179.444 176.600 -0.054 0.000 0.982 26 E CA 0.668 57.039 56.400 -0.049 0.000 0.803 26 E CB -0.077 29.594 29.700 -0.049 0.000 0.755 26 E HN 0.361 nan 8.360 nan 0.000 0.453 27 A N 0.922 123.703 122.820 -0.064 0.000 1.898 27 A HA -0.144 4.179 4.320 0.006 0.000 0.216 27 A C 2.068 179.631 177.584 -0.035 0.000 1.181 27 A CA 0.861 52.864 52.037 -0.057 0.000 0.620 27 A CB -0.458 18.497 19.000 -0.075 0.000 0.819 27 A HN 0.285 nan 8.150 nan 0.000 0.442 28 L N -0.011 121.192 121.223 -0.032 0.000 2.093 28 L HA 0.049 4.392 4.340 0.006 0.000 0.208 28 L C 2.379 179.226 176.870 -0.039 0.000 1.085 28 L CA 2.029 56.856 54.840 -0.021 0.000 0.755 28 L CB -0.887 41.163 42.059 -0.015 0.000 0.904 28 L HN 0.305 nan 8.230 nan 0.000 0.435 29 G N -1.001 107.775 108.800 -0.041 0.000 2.402 29 G HA2 -0.245 3.719 3.960 0.006 0.000 0.216 29 G HA3 -0.245 3.719 3.960 0.006 0.000 0.216 29 G C 1.788 176.656 174.900 -0.053 0.000 1.162 29 G CA 0.624 45.697 45.100 -0.044 0.000 0.777 29 G HN 0.337 nan 8.290 nan 0.000 0.539 30 R N -0.685 119.781 120.500 -0.056 0.000 2.115 30 R HA 0.080 4.424 4.340 0.006 0.000 0.230 30 R C 2.436 178.692 176.300 -0.074 0.000 1.111 30 R CA 0.700 56.753 56.100 -0.078 0.000 0.976 30 R CB -0.364 29.887 30.300 -0.081 0.000 0.870 30 R HN 0.365 nan 8.270 nan 0.000 0.445 31 L N 0.552 121.764 121.223 -0.018 0.000 2.042 31 L HA -0.161 4.183 4.340 0.006 0.000 0.210 31 L C 1.627 178.491 176.870 -0.010 0.000 1.076 31 L CA 1.719 56.587 54.840 0.048 0.000 0.749 31 L CB -0.253 41.848 42.059 0.069 0.000 0.893 31 L HN 0.086 nan 8.230 nan 0.000 0.432 32 L N -1.524 119.679 121.223 -0.034 0.000 2.291 32 L HA -0.049 4.295 4.340 0.006 0.000 0.214 32 L C 2.249 179.071 176.870 -0.080 0.000 1.120 32 L CA 0.989 55.806 54.840 -0.039 0.000 0.799 32 L CB -0.673 41.366 42.059 -0.033 0.000 0.925 32 L HN 0.110 nan 8.230 nan 0.000 0.446 33 V N -2.097 117.753 119.914 -0.107 0.000 2.500 33 V HA -0.081 4.043 4.120 0.006 0.000 0.243 33 V C 2.183 178.152 176.094 -0.207 0.000 1.039 33 V CA 0.872 63.098 62.300 -0.124 0.000 1.053 33 V CB 0.269 32.028 31.823 -0.108 0.000 0.695 33 V HN 0.147 nan 8.190 nan 0.000 0.463 34 V N -1.368 118.351 119.914 -0.325 0.000 2.591 34 V HA -0.050 4.073 4.120 0.006 0.000 0.249 34 V C 0.631 176.230 176.094 -0.825 0.000 1.053 34 V CA 1.149 63.103 62.300 -0.577 0.000 1.068 34 V CB -0.462 30.919 31.823 -0.738 0.000 0.689 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N 0.300 120.360 120.300 -0.400 0.000 2.837 35 Y HA 0.402 4.963 4.550 0.019 0.000 0.356 35 Y C -1.833 173.534 175.900 -0.888 0.000 1.035 35 Y CA -2.996 54.526 58.100 -0.964 0.000 1.165 35 Y CB 0.473 38.290 38.460 -1.071 0.000 1.147 35 Y HN 0.153 nan 8.280 nan 0.000 0.628 36 P HA -0.143 nan 4.420 nan 0.000 0.230 36 P C 1.038 178.352 177.300 0.024 0.000 1.158 36 P CA 1.152 64.201 63.100 -0.085 0.000 0.769 36 P CB -0.098 31.620 31.700 0.031 0.000 0.807 37 W N 0.720 122.077 121.300 0.095 0.000 2.595 37 W HA -0.020 4.636 4.660 -0.007 0.000 0.257 37 W C 1.441 177.989 176.519 0.049 0.000 1.267 37 W CA 1.331 58.703 57.345 0.045 0.000 1.300 37 W CB -2.327 27.152 29.460 0.032 0.000 1.120 37 W HN -0.076 nan 8.180 nan 0.000 0.618 38 T N -1.794 112.697 114.554 -0.104 0.000 3.072 38 T HA -0.107 4.247 4.350 0.006 0.000 0.266 38 T C 1.469 176.323 174.700 0.257 0.000 1.127 38 T CA 1.174 63.347 62.100 0.121 0.000 1.107 38 T CB -0.449 68.468 68.868 0.080 0.000 0.910 38 T HN 0.452 nan 8.240 nan 0.000 0.513 39 Q N 0.809 120.700 119.800 0.150 0.000 2.437 39 Q HA -0.026 4.318 4.340 0.006 0.000 0.210 39 Q C 2.446 178.479 176.000 0.056 0.000 0.972 39 Q CA 0.701 56.621 55.803 0.196 0.000 0.903 39 Q CB -0.290 28.511 28.738 0.105 0.000 0.967 39 Q HN 0.699 nan 8.270 nan 0.000 0.486 40 R N 0.450 120.876 120.500 -0.124 0.000 2.185 40 R HA -0.180 4.164 4.340 0.006 0.000 0.247 40 R C 0.895 176.859 176.300 -0.560 0.000 1.159 40 R CA 1.511 57.387 56.100 -0.374 0.000 0.988 40 R CB -0.235 29.753 30.300 -0.520 0.000 0.871 40 R HN 0.230 nan 8.270 nan 0.000 0.458 41 F N -0.971 118.749 119.950 -0.383 0.000 2.727 41 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 41 F C 0.381 175.602 175.800 -0.965 0.000 1.097 41 F CA -0.052 57.503 58.000 -0.742 0.000 1.330 41 F CB 0.531 38.844 39.000 -1.146 0.000 1.084 41 F HN -0.095 nan 8.300 nan 0.000 0.578 42 F N 0.017 119.848 119.950 -0.198 0.000 2.835 42 F HA 0.170 4.698 4.527 0.003 0.000 0.342 42 F C 1.350 176.995 175.800 -0.257 0.000 1.202 42 F CA -0.454 57.226 58.000 -0.535 0.000 1.240 42 F CB -0.142 38.422 39.000 -0.727 0.000 1.005 42 F HN 0.008 nan 8.300 nan 0.000 0.507 43 E N -0.701 119.494 120.200 -0.010 0.000 2.481 43 E HA -0.095 4.259 4.350 0.006 0.000 0.195 43 E C 1.940 178.610 176.600 0.118 0.000 1.047 43 E CA 0.881 57.317 56.400 0.060 0.000 0.867 43 E CB -0.013 29.700 29.700 0.022 0.000 0.858 43 E HN 0.319 nan 8.360 nan 0.000 0.513 44 S N 0.213 116.003 115.700 0.149 0.000 2.555 44 S HA -0.013 4.461 4.470 0.006 0.000 0.230 44 S C 1.236 176.074 174.600 0.395 0.000 0.978 44 S CA 0.078 58.417 58.200 0.232 0.000 0.934 44 S CB -0.618 62.718 63.200 0.226 0.000 0.766 44 S HN 0.423 nan 8.310 nan 0.000 0.533 45 F N 1.295 121.304 119.950 0.098 0.000 2.765 45 F HA 0.332 4.864 4.527 0.008 0.000 0.302 45 F C 1.814 177.644 175.800 0.049 0.000 1.111 45 F CA -0.070 57.977 58.000 0.079 0.000 1.359 45 F CB 0.397 39.453 39.000 0.093 0.000 1.097 45 F HN 0.555 nan 8.300 nan 0.000 0.577 46 G N 0.663 109.593 108.800 0.216 0.000 2.464 46 G HA2 -0.260 3.703 3.960 0.006 0.000 0.216 46 G HA3 -0.260 3.703 3.960 0.006 0.000 0.216 46 G C -1.250 173.714 174.900 0.107 0.000 1.186 46 G CA -0.488 44.685 45.100 0.122 0.000 1.010 46 G HN 0.111 nan 8.290 nan 0.000 0.585 47 D N 1.155 121.600 120.400 0.075 0.000 2.325 47 D HA 0.536 5.180 4.640 0.006 0.000 0.251 47 D C 1.082 177.419 176.300 0.061 0.000 1.196 47 D CA -0.078 53.956 54.000 0.057 0.000 0.866 47 D CB 0.356 41.178 40.800 0.037 0.000 1.101 47 D HN 0.437 nan 8.370 nan 0.000 0.476 48 L N 3.064 124.323 121.223 0.060 0.000 3.267 48 L HA 0.091 4.434 4.340 0.006 0.000 0.289 48 L C 1.692 178.583 176.870 0.034 0.000 1.260 48 L CA -0.126 54.746 54.840 0.054 0.000 1.034 48 L CB 0.271 42.374 42.059 0.073 0.000 1.413 48 L HN 0.348 nan 8.230 nan 0.000 0.594 49 S N -1.642 114.075 115.700 0.028 0.000 2.425 49 S HA 0.002 4.475 4.470 0.006 0.000 0.225 49 S C 1.040 175.647 174.600 0.012 0.000 1.024 49 S CA 0.609 58.822 58.200 0.021 0.000 0.951 49 S CB -0.211 63.001 63.200 0.020 0.000 0.796 49 S HN 0.443 nan 8.310 nan 0.000 0.498 50 T N -2.507 112.051 114.554 0.007 0.000 2.916 50 T HA 0.600 4.954 4.350 0.006 0.000 0.292 50 T C -2.638 172.057 174.700 -0.008 0.000 1.055 50 T CA -1.951 60.148 62.100 -0.002 0.000 1.009 50 T CB 1.562 70.428 68.868 -0.002 0.000 1.118 50 T HN -0.220 nan 8.240 nan 0.000 0.497 51 P HA -0.118 nan 4.420 nan 0.000 0.216 51 P C 1.052 178.339 177.300 -0.022 0.000 1.154 51 P CA 1.234 64.317 63.100 -0.028 0.000 0.865 51 P CB 0.028 31.706 31.700 -0.037 0.000 0.789 52 D N -0.996 119.394 120.400 -0.017 0.000 2.144 52 D HA -0.080 4.564 4.640 0.006 0.000 0.200 52 D C 1.956 178.251 176.300 -0.008 0.000 0.978 52 D CA 1.390 55.382 54.000 -0.014 0.000 0.833 52 D CB -0.426 40.367 40.800 -0.012 0.000 0.961 52 D HN 0.101 nan 8.370 nan 0.000 0.470 53 A N 0.913 123.731 122.820 -0.003 0.000 1.898 53 A HA -0.109 4.214 4.320 0.006 0.000 0.216 53 A C 2.558 180.146 177.584 0.007 0.000 1.181 53 A CA 0.992 53.031 52.037 0.004 0.000 0.620 53 A CB -0.669 18.338 19.000 0.011 0.000 0.819 53 A HN 0.117 nan 8.150 nan 0.000 0.442 54 V N -0.018 119.898 119.914 0.003 0.000 2.307 54 V HA -0.257 3.866 4.120 0.006 0.000 0.245 54 V C 2.603 178.694 176.094 -0.006 0.000 1.045 54 V CA 1.947 64.249 62.300 0.004 0.000 1.024 54 V CB -0.661 31.157 31.823 -0.008 0.000 0.651 54 V HN 0.495 nan 8.190 nan 0.000 0.449 55 M N 0.438 120.029 119.600 -0.015 0.000 2.394 55 M HA 0.033 4.516 4.480 0.006 0.000 0.264 55 M C 2.031 178.321 176.300 -0.016 0.000 1.073 55 M CA 1.643 56.931 55.300 -0.019 0.000 1.111 55 M CB -1.423 31.163 32.600 -0.024 0.000 1.401 55 M HN 0.439 nan 8.290 nan 0.000 0.448 56 G N -0.156 108.637 108.800 -0.012 0.000 3.088 56 G HA2 -0.056 3.908 3.960 0.006 0.000 0.217 56 G HA3 -0.056 3.908 3.960 0.006 0.000 0.217 56 G C 0.578 175.469 174.900 -0.014 0.000 1.159 56 G CA -0.273 44.819 45.100 -0.013 0.000 0.760 56 G HN 0.366 nan 8.290 nan 0.000 0.550 57 N N 1.505 120.199 118.700 -0.010 0.000 2.452 57 N HA 0.101 4.844 4.740 0.006 0.000 0.266 57 N C -1.242 174.243 175.510 -0.042 0.000 1.175 57 N CA -1.454 51.588 53.050 -0.014 0.000 0.945 57 N CB 2.245 40.741 38.487 0.016 0.000 1.063 57 N HN -0.042 nan 8.380 nan 0.000 0.472 58 P HA -0.072 nan 4.420 nan 0.000 0.221 58 P C 0.708 177.926 177.300 -0.138 0.000 1.150 58 P CA 1.228 64.281 63.100 -0.077 0.000 0.800 58 P CB 0.528 32.189 31.700 -0.065 0.000 0.787 59 K N -0.398 119.859 120.400 -0.237 0.000 2.155 59 K HA -0.020 4.304 4.320 0.006 0.000 0.203 59 K C 2.062 178.393 176.600 -0.449 0.000 1.052 59 K CA 0.724 56.697 56.287 -0.523 0.000 0.948 59 K CB -0.582 31.341 32.500 -0.961 0.000 0.728 59 K HN -0.087 nan 8.250 nan 0.000 0.448 60 V N 1.622 121.439 119.914 -0.161 0.000 2.343 60 V HA -0.265 3.859 4.120 0.006 0.000 0.247 60 V C 1.915 178.024 176.094 0.025 0.000 1.051 60 V CA 1.710 64.039 62.300 0.049 0.000 1.036 60 V CB -0.309 31.543 31.823 0.048 0.000 0.654 60 V HN 0.278 nan 8.190 nan 0.000 0.451 61 K N 0.254 120.640 120.400 -0.022 0.000 2.057 61 K HA -0.122 4.201 4.320 0.006 0.000 0.207 61 K C 2.305 178.904 176.600 -0.002 0.000 1.049 61 K CA 1.485 57.763 56.287 -0.016 0.000 0.931 61 K CB -0.415 32.068 32.500 -0.028 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.840 123.650 122.820 -0.017 0.000 1.898 62 A HA -0.213 4.110 4.320 0.006 0.000 0.216 62 A C 1.958 179.593 177.584 0.085 0.000 1.181 62 A CA 1.763 53.804 52.037 0.008 0.000 0.620 62 A CB -0.665 18.314 19.000 -0.035 0.000 0.819 62 A HN 0.356 nan 8.150 nan 0.000 0.442 63 H N -0.452 118.629 119.070 0.017 0.000 2.395 63 H HA 0.066 4.624 4.556 0.004 0.000 0.299 63 H C 2.131 177.525 175.328 0.111 0.000 1.070 63 H CA 1.472 57.598 56.048 0.131 0.000 1.356 63 H CB -0.520 29.424 29.762 0.303 0.000 1.401 63 H HN 0.327 nan 8.280 nan 0.000 0.524 64 G N 0.564 109.382 108.800 0.030 0.000 2.422 64 G HA2 -0.318 3.645 3.960 0.006 0.000 0.218 64 G HA3 -0.318 3.645 3.960 0.006 0.000 0.218 64 G C 1.694 176.570 174.900 -0.040 0.000 1.146 64 G CA 0.851 45.928 45.100 -0.039 0.000 0.769 64 G HN 0.482 nan 8.290 nan 0.000 0.547 65 K N 0.635 121.029 120.400 -0.010 0.000 2.103 65 K HA -0.022 4.302 4.320 0.006 0.000 0.204 65 K C 2.340 178.957 176.600 0.028 0.000 1.052 65 K CA 1.403 57.697 56.287 0.012 0.000 0.945 65 K CB -0.200 32.310 32.500 0.016 0.000 0.722 65 K HN 0.297 nan 8.250 nan 0.000 0.443 66 K N 0.432 120.835 120.400 0.005 0.000 2.057 66 K HA -0.067 4.257 4.320 0.006 0.000 0.206 66 K C 1.906 178.517 176.600 0.018 0.000 1.050 66 K CA 1.086 57.389 56.287 0.027 0.000 0.935 66 K CB 0.120 32.651 32.500 0.051 0.000 0.715 66 K HN -0.008 nan 8.250 nan 0.000 0.439 67 V N 1.571 121.434 119.914 -0.086 0.000 2.307 67 V HA -0.230 3.894 4.120 0.006 0.000 0.245 67 V C 2.269 178.426 176.094 0.106 0.000 1.045 67 V CA 1.422 63.707 62.300 -0.026 0.000 1.024 67 V CB -0.288 31.452 31.823 -0.137 0.000 0.651 67 V HN 0.413 nan 8.190 nan 0.000 0.449 68 L N 0.162 121.446 121.223 0.101 0.000 2.291 68 L HA -0.021 4.322 4.340 0.006 0.000 0.214 68 L C 2.393 179.465 176.870 0.337 0.000 1.120 68 L CA 1.551 56.523 54.840 0.220 0.000 0.799 68 L CB -0.912 41.238 42.059 0.152 0.000 0.925 68 L HN 0.487 nan 8.230 nan 0.000 0.446 69 G N -0.676 108.260 108.800 0.226 0.000 2.402 69 G HA2 -0.236 3.727 3.960 0.006 0.000 0.216 69 G HA3 -0.236 3.727 3.960 0.006 0.000 0.216 69 G C 1.680 176.716 174.900 0.227 0.000 1.162 69 G CA 0.708 45.940 45.100 0.218 0.000 0.777 69 G HN 0.483 nan 8.290 nan 0.000 0.539 70 A N 0.235 123.190 122.820 0.225 0.000 1.930 70 A HA 0.131 4.455 4.320 0.006 0.000 0.217 70 A C 2.132 179.914 177.584 0.331 0.000 1.175 70 A CA 1.364 53.546 52.037 0.241 0.000 0.627 70 A CB -0.492 18.669 19.000 0.269 0.000 0.815 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 F N 0.617 120.684 119.950 0.195 0.000 2.134 71 F HA -0.136 4.393 4.527 0.003 0.000 0.299 71 F C 2.633 178.466 175.800 0.055 0.000 1.097 71 F CA 1.766 59.854 58.000 0.147 0.000 1.264 71 F CB -0.319 38.721 39.000 0.067 0.000 1.001 71 F HN 0.205 nan 8.300 nan 0.000 0.479 72 S N 0.145 116.018 115.700 0.288 0.000 2.359 72 S HA -0.223 4.250 4.470 0.006 0.000 0.224 72 S C 1.613 176.204 174.600 -0.015 0.000 1.035 72 S CA 1.775 60.081 58.200 0.178 0.000 1.018 72 S CB -0.489 62.988 63.200 0.461 0.000 0.876 72 S HN 0.462 nan 8.310 nan 0.000 0.448 73 D N 0.391 120.822 120.400 0.051 0.000 2.219 73 D HA -0.004 4.639 4.640 0.006 0.000 0.205 73 D C 1.916 178.190 176.300 -0.043 0.000 0.970 73 D CA 1.002 55.008 54.000 0.011 0.000 0.851 73 D CB -0.716 40.104 40.800 0.034 0.000 0.943 73 D HN 0.502 nan 8.370 nan 0.000 0.488 74 G N 0.112 108.849 108.800 -0.105 0.000 2.511 74 G HA2 -0.134 3.829 3.960 0.006 0.000 0.217 74 G HA3 -0.134 3.829 3.960 0.006 0.000 0.217 74 G C 1.415 176.183 174.900 -0.220 0.000 1.133 74 G CA -0.020 44.999 45.100 -0.134 0.000 0.792 74 G HN 0.160 nan 8.290 nan 0.000 0.539 75 L N 1.061 122.061 121.223 -0.370 0.000 2.362 75 L HA 0.208 4.552 4.340 0.006 0.000 0.219 75 L C 2.861 179.541 176.870 -0.317 0.000 1.134 75 L CA 1.021 55.607 54.840 -0.423 0.000 0.807 75 L CB -0.517 41.197 42.059 -0.574 0.000 0.927 75 L HN 0.273 nan 8.230 nan 0.000 0.447 76 A N -2.166 120.452 122.820 -0.337 0.000 2.208 76 A HA -0.020 4.304 4.320 0.006 0.000 0.209 76 A C 0.609 177.771 177.584 -0.702 0.000 1.161 76 A CA 0.439 52.177 52.037 -0.497 0.000 0.782 76 A CB -0.654 17.995 19.000 -0.585 0.000 0.816 76 A HN 0.564 nan 8.150 nan 0.000 0.477 77 H N -1.465 117.505 119.070 -0.166 0.000 2.676 77 H HA 0.281 4.840 4.556 0.005 0.000 0.238 77 H C 0.604 175.849 175.328 -0.139 0.000 1.276 77 H CA -0.579 55.380 56.048 -0.149 0.000 0.983 77 H CB 0.481 30.137 29.762 -0.176 0.000 2.000 77 H HN 0.160 nan 8.280 nan 0.000 0.584 78 L N 0.683 121.854 121.223 -0.085 0.000 2.261 78 L HA -0.140 4.204 4.340 0.006 0.000 0.216 78 L C 1.253 178.088 176.870 -0.057 0.000 1.114 78 L CA 1.542 56.323 54.840 -0.097 0.000 0.777 78 L CB -0.229 41.742 42.059 -0.147 0.000 0.910 78 L HN 0.477 nan 8.230 nan 0.000 0.440 79 D N -0.879 119.498 120.400 -0.038 0.000 2.347 79 D HA -0.066 4.578 4.640 0.006 0.000 0.215 79 D C 0.686 176.975 176.300 -0.018 0.000 0.976 79 D CA 0.552 54.538 54.000 -0.024 0.000 0.884 79 D CB -0.030 40.759 40.800 -0.017 0.000 0.915 79 D HN 0.436 nan 8.370 nan 0.000 0.526 80 N N -0.172 118.520 118.700 -0.014 0.000 2.725 80 N HA 0.041 4.785 4.740 0.006 0.000 0.225 80 N C 0.426 175.912 175.510 -0.040 0.000 1.465 80 N CA -0.055 52.975 53.050 -0.034 0.000 0.830 80 N CB -0.150 38.313 38.487 -0.040 0.000 1.460 80 N HN -0.187 nan 8.380 nan 0.000 0.538 81 L N 0.418 121.637 121.223 -0.007 0.000 2.083 81 L HA -0.044 4.299 4.340 0.006 0.000 0.209 81 L C 2.099 179.029 176.870 0.100 0.000 1.083 81 L CA 1.093 55.983 54.840 0.083 0.000 0.752 81 L CB -0.170 41.950 42.059 0.102 0.000 0.899 81 L HN 0.413 nan 8.230 nan 0.000 0.433 82 K N -0.036 120.359 120.400 -0.009 0.000 2.057 82 K HA -0.114 4.210 4.320 0.006 0.000 0.207 82 K C 2.132 178.718 176.600 -0.023 0.000 1.049 82 K CA 1.321 57.580 56.287 -0.047 0.000 0.931 82 K CB -0.462 31.899 32.500 -0.231 0.000 0.714 82 K HN 0.378 nan 8.250 nan 0.000 0.440 83 G N 0.092 108.852 108.800 -0.067 0.000 2.408 83 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 83 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 83 G C 1.432 176.244 174.900 -0.146 0.000 1.150 83 G CA 1.131 46.179 45.100 -0.086 0.000 0.776 83 G HN 0.217 nan 8.290 nan 0.000 0.542 84 T N 0.456 114.872 114.554 -0.229 0.000 2.821 84 T HA -0.006 4.347 4.350 0.006 0.000 0.267 84 T C 1.537 175.943 174.700 -0.489 0.000 1.046 84 T CA 0.718 62.542 62.100 -0.460 0.000 1.139 84 T CB -0.233 68.249 68.868 -0.642 0.000 0.871 84 T HN 0.296 nan 8.240 nan 0.000 0.454 85 F N 0.271 120.168 119.950 -0.087 0.000 2.653 85 F HA 0.496 5.030 4.527 0.011 0.000 0.304 85 F C 2.045 177.830 175.800 -0.024 0.000 1.092 85 F CA -0.558 57.402 58.000 -0.066 0.000 1.279 85 F CB -0.046 38.894 39.000 -0.099 0.000 1.044 85 F HN 0.064 nan 8.300 nan 0.000 0.564 86 A N 0.139 123.022 122.820 0.104 0.000 1.908 86 A HA -0.192 4.132 4.320 0.006 0.000 0.218 86 A C 2.250 179.883 177.584 0.082 0.000 1.181 86 A CA 2.560 54.658 52.037 0.102 0.000 0.627 86 A CB -1.069 17.965 19.000 0.058 0.000 0.818 86 A HN 0.299 nan 8.150 nan 0.000 0.445 87 T N 0.289 114.875 114.554 0.053 0.000 2.777 87 T HA -0.023 4.330 4.350 0.006 0.000 0.266 87 T C 1.796 176.553 174.700 0.096 0.000 1.040 87 T CA 1.317 63.445 62.100 0.047 0.000 1.141 87 T CB -0.331 68.549 68.868 0.020 0.000 0.868 87 T HN 0.346 nan 8.240 nan 0.000 0.444 88 L N 0.937 122.253 121.223 0.154 0.000 2.141 88 L HA -0.077 4.267 4.340 0.006 0.000 0.209 88 L C 2.867 179.924 176.870 0.312 0.000 1.094 88 L CA 0.841 55.838 54.840 0.262 0.000 0.763 88 L CB -0.523 41.726 42.059 0.318 0.000 0.908 88 L HN 0.297 nan 8.230 nan 0.000 0.437 89 S N -0.090 115.731 115.700 0.202 0.000 2.356 89 S HA -0.233 4.241 4.470 0.006 0.000 0.223 89 S C 1.861 176.531 174.600 0.117 0.000 1.032 89 S CA 1.531 59.854 58.200 0.204 0.000 1.005 89 S CB -0.073 63.247 63.200 0.200 0.000 0.867 89 S HN 0.412 nan 8.310 nan 0.000 0.449 90 E N 0.024 120.252 120.200 0.047 0.000 2.085 90 E HA -0.177 4.177 4.350 0.006 0.000 0.194 90 E C 2.075 178.645 176.600 -0.050 0.000 0.994 90 E CA 1.442 57.814 56.400 -0.046 0.000 0.801 90 E CB -0.271 29.409 29.700 -0.034 0.000 0.743 90 E HN 0.447 nan 8.360 nan 0.000 0.453 91 L N 0.249 121.483 121.223 0.018 0.000 2.046 91 L HA -0.177 4.166 4.340 0.006 0.000 0.208 91 L C 1.880 178.697 176.870 -0.089 0.000 1.077 91 L CA 1.986 56.804 54.840 -0.037 0.000 0.747 91 L CB -0.345 41.706 42.059 -0.013 0.000 0.896 91 L HN 0.113 nan 8.230 nan 0.000 0.432 92 H N -2.273 116.789 119.070 -0.013 0.000 2.457 92 H HA -0.121 4.439 4.556 0.007 0.000 0.294 92 H C 2.293 177.559 175.328 -0.103 0.000 1.064 92 H CA 1.555 57.637 56.048 0.057 0.000 1.330 92 H CB -0.329 29.648 29.762 0.358 0.000 1.395 92 H HN 0.545 nan 8.280 nan 0.000 0.541 93 C N 0.181 119.293 119.300 -0.314 0.000 2.631 93 C HA -0.071 4.392 4.460 0.006 0.000 0.283 93 C C 2.249 177.093 174.990 -0.242 0.000 1.295 93 C CA 0.888 59.533 59.018 -0.622 0.000 1.697 93 C CB -0.386 26.747 27.740 -1.012 0.000 2.128 93 C HN 0.520 nan 8.230 nan 0.000 0.503 94 D N 0.306 120.600 120.400 -0.176 0.000 2.149 94 D HA -0.037 4.606 4.640 0.006 0.000 0.201 94 D C 2.209 178.348 176.300 -0.269 0.000 0.972 94 D CA 1.109 55.057 54.000 -0.087 0.000 0.835 94 D CB -0.218 40.578 40.800 -0.007 0.000 0.966 94 D HN 0.480 nan 8.370 nan 0.000 0.476 95 K N -0.305 119.884 120.400 -0.353 0.000 2.329 95 K HA 0.250 4.573 4.320 0.006 0.000 0.198 95 K C 2.075 178.310 176.600 -0.608 0.000 1.085 95 K CA 0.100 56.154 56.287 -0.390 0.000 0.961 95 K CB 0.339 32.725 32.500 -0.190 0.000 0.971 95 K HN 0.159 nan 8.250 nan 0.000 0.502 96 L N 0.308 121.237 121.223 -0.490 0.000 2.513 96 L HA 0.122 4.466 4.340 0.006 0.000 0.222 96 L C -0.288 176.490 176.870 -0.152 0.000 1.096 96 L CA 0.071 54.728 54.840 -0.306 0.000 0.857 96 L CB -0.327 41.573 42.059 -0.266 0.000 1.026 96 L HN 0.298 nan 8.230 nan 0.000 0.469 97 H N -0.778 118.337 119.070 0.075 0.000 2.756 97 H HA -0.104 4.454 4.556 0.004 0.000 0.315 97 H C -0.297 175.176 175.328 0.241 0.000 1.210 97 H CA 0.143 56.280 56.048 0.147 0.000 1.150 97 H CB -2.164 27.677 29.762 0.131 0.000 1.463 97 H HN 0.053 nan 8.280 nan 0.000 0.427 98 V N 1.551 121.598 119.914 0.221 0.000 2.385 98 V HA 0.028 4.152 4.120 0.006 0.000 0.269 98 V C 1.036 177.175 176.094 0.075 0.000 1.043 98 V CA -0.548 61.739 62.300 -0.021 0.000 0.906 98 V CB 1.646 33.313 31.823 -0.259 0.000 0.995 98 V HN 0.291 nan 8.190 nan 0.000 0.467 99 D N 8.274 128.736 120.400 0.102 0.000 2.472 99 D HA 0.042 4.685 4.640 0.006 0.000 0.248 99 D C -1.439 174.626 176.300 -0.392 0.000 1.174 99 D CA -1.548 52.428 54.000 -0.041 0.000 0.883 99 D CB 1.701 42.538 40.800 0.061 0.000 1.149 99 D HN 0.249 nan 8.370 nan 0.000 0.488 100 P HA -0.115 nan 4.420 nan 0.000 0.228 100 P C 0.921 177.930 177.300 -0.486 0.000 1.151 100 P CA 0.600 63.223 63.100 -0.796 0.000 0.770 100 P CB 0.298 31.677 31.700 -0.535 0.000 0.786 101 E N 0.514 120.543 120.200 -0.286 0.000 2.204 101 E HA -0.177 4.176 4.350 0.006 0.000 0.195 101 E C 1.753 178.259 176.600 -0.156 0.000 0.990 101 E CA 1.149 57.462 56.400 -0.145 0.000 0.821 101 E CB -0.953 28.712 29.700 -0.059 0.000 0.750 101 E HN 0.130 nan 8.360 nan 0.000 0.477 102 N N -0.322 118.221 118.700 -0.261 0.000 2.223 102 N HA -0.148 4.596 4.740 0.006 0.000 0.185 102 N C 1.248 176.682 175.510 -0.126 0.000 1.016 102 N CA 1.059 53.990 53.050 -0.198 0.000 0.863 102 N CB -0.256 38.089 38.487 -0.237 0.000 0.983 102 N HN 0.254 nan 8.380 nan 0.000 0.429 103 F N 1.485 121.396 119.950 -0.065 0.000 2.234 103 F HA 0.038 4.570 4.527 0.007 0.000 0.299 103 F C 2.395 178.157 175.800 -0.062 0.000 1.087 103 F CA 0.506 58.456 58.000 -0.083 0.000 1.340 103 F CB -0.552 38.371 39.000 -0.128 0.000 1.031 103 F HN -0.061 nan 8.300 nan 0.000 0.500 104 R N 0.078 120.631 120.500 0.088 0.000 2.073 104 R HA -0.047 4.296 4.340 0.006 0.000 0.229 104 R C 2.224 178.523 176.300 -0.000 0.000 1.120 104 R CA 0.988 57.113 56.100 0.041 0.000 0.967 104 R CB -0.614 29.692 30.300 0.010 0.000 0.862 104 R HN 0.282 nan 8.270 nan 0.000 0.436 105 L N 0.426 121.611 121.223 -0.064 0.000 2.046 105 L HA -0.191 4.153 4.340 0.006 0.000 0.208 105 L C 2.359 179.211 176.870 -0.030 0.000 1.077 105 L CA 0.789 55.533 54.840 -0.160 0.000 0.747 105 L CB -0.414 41.437 42.059 -0.347 0.000 0.896 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 L N 0.201 121.435 121.223 0.018 0.000 2.093 106 L HA -0.043 4.300 4.340 0.006 0.000 0.208 106 L C 2.340 179.222 176.870 0.020 0.000 1.085 106 L CA 1.969 56.833 54.840 0.041 0.000 0.755 106 L CB -1.011 41.090 42.059 0.070 0.000 0.904 106 L HN 0.121 nan 8.230 nan 0.000 0.435 107 G N -0.682 108.140 108.800 0.036 0.000 2.440 107 G HA2 -0.307 3.656 3.960 0.006 0.000 0.218 107 G HA3 -0.307 3.656 3.960 0.006 0.000 0.218 107 G C 1.440 176.376 174.900 0.060 0.000 1.154 107 G CA 0.855 45.981 45.100 0.044 0.000 0.767 107 G HN 0.444 nan 8.290 nan 0.000 0.552 108 N N 0.136 118.874 118.700 0.065 0.000 2.216 108 N HA -0.053 4.691 4.740 0.006 0.000 0.183 108 N C 2.309 177.869 175.510 0.083 0.000 1.017 108 N CA 0.752 53.854 53.050 0.087 0.000 0.861 108 N CB -0.303 38.238 38.487 0.091 0.000 0.986 108 N HN 0.183 nan 8.380 nan 0.000 0.428 109 V N 1.276 121.239 119.914 0.082 0.000 2.427 109 V HA -0.140 3.984 4.120 0.006 0.000 0.248 109 V C 2.281 178.373 176.094 -0.003 0.000 1.051 109 V CA 0.852 63.187 62.300 0.059 0.000 1.048 109 V CB -0.430 31.441 31.823 0.080 0.000 0.666 109 V HN 0.194 nan 8.190 nan 0.000 0.456 110 L N -0.024 121.187 121.223 -0.021 0.000 2.083 110 L HA -0.090 4.254 4.340 0.006 0.000 0.209 110 L C 2.314 179.141 176.870 -0.072 0.000 1.083 110 L CA 1.825 56.623 54.840 -0.071 0.000 0.752 110 L CB -0.482 41.500 42.059 -0.128 0.000 0.899 110 L HN 0.128 nan 8.230 nan 0.000 0.433 111 V N -1.379 118.533 119.914 -0.003 0.000 2.427 111 V HA -0.313 3.811 4.120 0.006 0.000 0.248 111 V C 2.607 178.643 176.094 -0.096 0.000 1.051 111 V CA 1.740 64.047 62.300 0.011 0.000 1.048 111 V CB -0.687 31.247 31.823 0.185 0.000 0.666 111 V HN 0.621 nan 8.190 nan 0.000 0.456 112 C N -0.747 118.534 119.300 -0.031 0.000 2.425 112 C HA -0.090 4.374 4.460 0.006 0.000 0.277 112 C C 2.740 177.682 174.990 -0.081 0.000 1.280 112 C CA 0.768 59.764 59.018 -0.037 0.000 1.744 112 C CB -0.743 26.988 27.740 -0.014 0.000 1.989 112 C HN 0.440 nan 8.230 nan 0.000 0.491 113 V N 0.813 120.669 119.914 -0.096 0.000 2.358 113 V HA -0.181 3.943 4.120 0.006 0.000 0.246 113 V C 2.302 178.313 176.094 -0.140 0.000 1.047 113 V CA 1.686 63.941 62.300 -0.075 0.000 1.035 113 V CB -0.536 31.228 31.823 -0.098 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.045 121.089 121.223 -0.297 0.000 2.083 114 L HA -0.138 4.205 4.340 0.006 0.000 0.209 114 L C 2.708 179.271 176.870 -0.513 0.000 1.083 114 L CA 1.497 56.095 54.840 -0.403 0.000 0.752 114 L CB -0.761 40.880 42.059 -0.696 0.000 0.899 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 A N -1.060 121.352 122.820 -0.679 0.000 1.902 115 A HA -0.270 4.053 4.320 0.006 0.000 0.217 115 A C 2.264 179.838 177.584 -0.018 0.000 1.181 115 A CA 1.601 53.446 52.037 -0.320 0.000 0.623 115 A CB -0.909 18.057 19.000 -0.057 0.000 0.818 115 A HN 0.524 nan 8.150 nan 0.000 0.443 116 H N -2.265 116.733 119.070 -0.119 0.000 2.389 116 H HA -0.167 4.393 4.556 0.007 0.000 0.299 116 H C 2.088 177.350 175.328 -0.109 0.000 1.081 116 H CA 1.852 57.853 56.048 -0.077 0.000 1.345 116 H CB 0.021 29.741 29.762 -0.069 0.000 1.393 116 H HN 0.670 nan 8.280 nan 0.000 0.520 117 H N -0.853 118.014 119.070 -0.337 0.000 2.372 117 H HA -0.021 4.538 4.556 0.006 0.000 0.301 117 H C 1.363 176.329 175.328 -0.604 0.000 1.065 117 H CA 1.833 57.524 56.048 -0.595 0.000 1.364 117 H CB 0.012 29.305 29.762 -0.782 0.000 1.406 117 H HN 0.258 nan 8.280 nan 0.000 0.521 118 F N -0.779 119.152 119.950 -0.032 0.000 2.721 118 F HA 0.201 4.730 4.527 0.004 0.000 0.301 118 F C 1.899 177.708 175.800 0.017 0.000 1.096 118 F CA 0.194 58.195 58.000 0.001 0.000 1.308 118 F CB 0.416 39.456 39.000 0.066 0.000 1.086 118 F HN 0.387 nan 8.300 nan 0.000 0.587 119 G N 2.125 111.003 108.800 0.130 0.000 2.611 119 G HA2 -0.473 3.490 3.960 0.006 0.000 0.301 119 G HA3 -0.473 3.490 3.960 0.006 0.000 0.301 119 G C 1.167 176.174 174.900 0.178 0.000 1.233 119 G CA 0.781 45.946 45.100 0.108 0.000 0.993 119 G HN 0.469 nan 8.290 nan 0.000 0.553 120 K N 0.915 121.391 120.400 0.127 0.000 2.442 120 K HA 0.135 4.458 4.320 0.006 0.000 0.198 120 K C 1.976 178.655 176.600 0.131 0.000 1.042 120 K CA 1.883 58.239 56.287 0.116 0.000 0.958 120 K CB 0.035 32.579 32.500 0.073 0.000 0.766 120 K HN 0.579 nan 8.250 nan 0.000 0.474 121 E N 0.282 120.585 120.200 0.171 0.000 2.285 121 E HA -0.083 4.271 4.350 0.006 0.000 0.194 121 E C -0.469 176.238 176.600 0.178 0.000 0.997 121 E CA 0.091 56.580 56.400 0.149 0.000 0.845 121 E CB 0.114 29.913 29.700 0.165 0.000 0.782 121 E HN 0.345 nan 8.360 nan 0.000 0.491 122 F N 2.577 122.576 119.950 0.081 0.000 2.626 122 F HA 0.092 4.620 4.527 0.002 0.000 0.353 122 F C 0.223 176.061 175.800 0.064 0.000 1.230 122 F CA -0.369 57.672 58.000 0.068 0.000 1.298 122 F CB -0.333 38.733 39.000 0.110 0.000 1.670 122 F HN -0.207 nan 8.300 nan 0.000 0.633 123 T N 1.976 116.469 114.554 -0.101 0.000 2.813 123 T HA 0.224 4.577 4.350 0.006 0.000 0.297 123 T C -1.553 173.034 174.700 -0.189 0.000 1.036 123 T CA -1.502 60.546 62.100 -0.088 0.000 1.044 123 T CB 1.141 69.978 68.868 -0.051 0.000 0.993 123 T HN 0.169 nan 8.240 nan 0.000 0.535 124 P HA -0.084 nan 4.420 nan 0.000 0.217 124 P C -1.448 175.787 177.300 -0.109 0.000 1.162 124 P CA 1.543 64.592 63.100 -0.086 0.000 0.901 124 P CB -1.274 30.408 31.700 -0.030 0.000 0.793 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.592 178.828 177.300 -0.107 0.000 1.150 125 P CA 1.036 64.090 63.100 -0.077 0.000 0.832 125 P CB -0.448 31.219 31.700 -0.055 0.000 0.787 126 V N -0.075 119.736 119.914 -0.173 0.000 2.453 126 V HA -0.236 3.888 4.120 0.006 0.000 0.247 126 V C 2.724 178.662 176.094 -0.260 0.000 1.048 126 V CA 1.751 63.944 62.300 -0.179 0.000 1.049 126 V CB -1.244 30.448 31.823 -0.219 0.000 0.672 126 V HN 0.181 nan 8.190 nan 0.000 0.457 127 Q N 0.313 119.780 119.800 -0.555 0.000 2.084 127 Q HA -0.231 4.112 4.340 0.006 0.000 0.202 127 Q C 2.258 178.244 176.000 -0.024 0.000 0.978 127 Q CA 2.089 57.647 55.803 -0.409 0.000 0.844 127 Q CB -0.287 28.278 28.738 -0.287 0.000 0.898 127 Q HN 0.609 nan 8.270 nan 0.000 0.426 128 A N 0.797 123.590 122.820 -0.046 0.000 1.908 128 A HA -0.152 4.172 4.320 0.006 0.000 0.218 128 A C 2.275 179.869 177.584 0.016 0.000 1.181 128 A CA 1.819 53.858 52.037 0.003 0.000 0.627 128 A CB -0.955 18.035 19.000 -0.016 0.000 0.818 128 A HN 0.584 nan 8.150 nan 0.000 0.445 129 A N -1.793 121.023 122.820 -0.007 0.000 1.898 129 A HA -0.047 4.276 4.320 0.006 0.000 0.216 129 A C 2.080 179.636 177.584 -0.047 0.000 1.181 129 A CA 1.453 53.457 52.037 -0.055 0.000 0.620 129 A CB -0.739 18.198 19.000 -0.104 0.000 0.819 129 A HN 0.570 nan 8.150 nan 0.000 0.442 130 Y N 0.212 120.539 120.300 0.044 0.000 2.352 130 Y HA -0.162 4.390 4.550 0.003 0.000 0.292 130 Y C 2.781 178.759 175.900 0.129 0.000 1.136 130 Y CA 1.580 59.763 58.100 0.138 0.000 1.227 130 Y CB 0.058 38.691 38.460 0.289 0.000 0.991 130 Y HN 0.324 nan 8.280 nan 0.000 0.545 131 Q N 0.367 120.304 119.800 0.228 0.000 2.119 131 Q HA -0.170 4.174 4.340 0.006 0.000 0.201 131 Q C 1.965 178.027 176.000 0.102 0.000 0.972 131 Q CA 1.268 57.169 55.803 0.163 0.000 0.847 131 Q CB -0.218 28.593 28.738 0.121 0.000 0.903 131 Q HN 0.507 nan 8.270 nan 0.000 0.433 132 K N 0.027 120.461 120.400 0.057 0.000 2.097 132 K HA -0.068 4.255 4.320 0.006 0.000 0.205 132 K C 2.196 178.799 176.600 0.006 0.000 1.050 132 K CA 1.047 57.346 56.287 0.020 0.000 0.938 132 K CB -0.001 32.491 32.500 -0.014 0.000 0.718 132 K HN -0.022 nan 8.250 nan 0.000 0.442 133 V N 1.411 121.321 119.914 -0.008 0.000 2.358 133 V HA -0.209 3.915 4.120 0.006 0.000 0.246 133 V C 2.360 178.486 176.094 0.053 0.000 1.047 133 V CA 1.839 64.116 62.300 -0.039 0.000 1.035 133 V CB -0.373 31.374 31.823 -0.128 0.000 0.658 133 V HN 0.241 nan 8.190 nan 0.000 0.452 134 V N -0.959 119.053 119.914 0.163 0.000 2.548 134 V HA -0.049 4.075 4.120 0.006 0.000 0.249 134 V C 2.409 178.561 176.094 0.097 0.000 1.055 134 V CA 1.735 64.156 62.300 0.203 0.000 1.065 134 V CB -1.168 30.785 31.823 0.217 0.000 0.681 134 V HN 0.365 nan 8.190 nan 0.000 0.462 135 A N 1.345 124.207 122.820 0.070 0.000 1.930 135 A HA 0.134 4.458 4.320 0.006 0.000 0.217 135 A C 2.353 179.943 177.584 0.010 0.000 1.175 135 A CA 1.681 53.743 52.037 0.042 0.000 0.627 135 A CB -1.344 17.681 19.000 0.042 0.000 0.815 135 A HN 0.671 nan 8.150 nan 0.000 0.443 136 G N -0.577 108.219 108.800 -0.005 0.000 2.402 136 G HA2 -0.072 3.892 3.960 0.006 0.000 0.216 136 G HA3 -0.072 3.892 3.960 0.006 0.000 0.216 136 G C 1.479 176.333 174.900 -0.077 0.000 1.162 136 G CA 1.195 46.274 45.100 -0.034 0.000 0.777 136 G HN 0.294 nan 8.290 nan 0.000 0.539 137 V N 1.486 121.335 119.914 -0.109 0.000 2.358 137 V HA -0.080 4.043 4.120 0.006 0.000 0.246 137 V C 3.305 179.213 176.094 -0.311 0.000 1.047 137 V CA 1.883 64.017 62.300 -0.276 0.000 1.035 137 V CB -0.712 30.959 31.823 -0.252 0.000 0.658 137 V HN 0.459 nan 8.190 nan 0.000 0.452 138 A N 0.083 122.819 122.820 -0.139 0.000 1.902 138 A HA -0.243 4.080 4.320 0.006 0.000 0.217 138 A C 2.152 179.708 177.584 -0.046 0.000 1.181 138 A CA 1.980 53.975 52.037 -0.070 0.000 0.623 138 A CB -0.681 18.356 19.000 0.061 0.000 0.818 138 A HN 0.563 nan 8.150 nan 0.000 0.443 139 N N 0.260 118.939 118.700 -0.034 0.000 2.084 139 N HA -0.144 4.599 4.740 0.006 0.000 0.190 139 N C 1.960 177.476 175.510 0.010 0.000 1.030 139 N CA 1.612 54.664 53.050 0.004 0.000 0.849 139 N CB -0.383 38.102 38.487 -0.003 0.000 1.012 139 N HN 0.443 nan 8.380 nan 0.000 0.423 140 A N 1.038 123.822 122.820 -0.061 0.000 1.930 140 A HA -0.026 4.297 4.320 0.006 0.000 0.217 140 A C 2.345 179.922 177.584 -0.012 0.000 1.175 140 A CA 0.790 52.812 52.037 -0.025 0.000 0.627 140 A CB -0.584 18.414 19.000 -0.003 0.000 0.815 140 A HN 0.255 nan 8.150 nan 0.000 0.443 141 L N -1.214 119.876 121.223 -0.221 0.000 2.376 141 L HA -0.049 4.295 4.340 0.006 0.000 0.219 141 L C 2.555 179.474 176.870 0.081 0.000 1.133 141 L CA 0.723 55.384 54.840 -0.299 0.000 0.816 141 L CB -0.161 41.258 42.059 -1.067 0.000 0.933 141 L HN 0.450 nan 8.230 nan 0.000 0.449 142 A N -2.192 120.707 122.820 0.131 0.000 2.308 142 A HA -0.093 4.231 4.320 0.006 0.000 0.217 142 A C 2.004 179.761 177.584 0.289 0.000 1.216 142 A CA -0.013 52.118 52.037 0.157 0.000 0.864 142 A CB -0.608 18.400 19.000 0.012 0.000 0.902 142 A HN 0.402 nan 8.150 nan 0.000 0.499 143 H N 0.444 119.611 119.070 0.162 0.000 2.423 143 H HA 0.063 4.621 4.556 0.003 0.000 0.297 143 H C 0.693 176.112 175.328 0.151 0.000 1.075 143 H CA 1.205 57.328 56.048 0.124 0.000 1.342 143 H CB 0.201 30.008 29.762 0.076 0.000 1.395 143 H HN 0.297 nan 8.280 nan 0.000 0.530 144 K N 0.457 120.938 120.400 0.135 0.000 2.437 144 K HA 0.050 4.373 4.320 0.006 0.000 0.205 144 K C -0.707 175.904 176.600 0.018 0.000 1.026 144 K CA -0.274 55.994 56.287 -0.031 0.000 1.153 144 K CB 0.263 32.751 32.500 -0.019 0.000 0.863 144 K HN 0.230 nan 8.250 nan 0.000 0.502 145 Y N 1.343 121.662 120.300 0.030 0.000 2.397 145 Y HA -0.006 4.554 4.550 0.017 0.000 0.335 145 Y C 1.046 177.054 175.900 0.180 0.000 1.213 145 Y CA 0.310 58.496 58.100 0.143 0.000 1.391 145 Y CB 0.609 39.153 38.460 0.140 0.000 1.293 145 Y HN 0.281 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.143 119.070 0.122 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496