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 3g5w_1_E DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.526 176.600 -0.123 0.000 1.382 44 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 44 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 45 K N 2.545 122.863 120.400 -0.137 0.000 2.276 45 K HA 0.441 4.762 4.320 0.003 0.000 0.283 45 K C -0.583 175.870 176.600 -0.244 0.000 1.044 45 K CA 0.003 56.176 56.287 -0.190 0.000 0.944 45 K CB 0.935 33.334 32.500 -0.168 0.000 1.012 45 K HN 0.248 nan 8.250 nan 0.000 0.472 46 R N 1.931 122.212 120.500 -0.365 0.000 2.574 46 R HA 0.286 4.628 4.340 0.003 0.000 0.288 46 R C -1.064 174.727 176.300 -0.850 0.000 1.004 46 R CA -0.783 54.976 56.100 -0.567 0.000 0.895 46 R CB 2.164 32.133 30.300 -0.551 0.000 1.191 46 R HN 0.609 nan 8.270 nan 0.000 0.444 47 E N 3.098 122.781 120.200 -0.862 0.000 2.224 47 E HA 0.454 4.806 4.350 0.003 0.000 0.265 47 E C -1.439 174.750 176.600 -0.684 0.000 0.878 47 E CA -0.555 55.420 56.400 -0.709 0.000 0.759 47 E CB 1.029 30.520 29.700 -0.348 0.000 1.164 47 E HN 0.249 nan 8.360 nan 0.000 0.414 48 F N 1.518 121.407 119.950 -0.103 0.000 2.577 48 F HA 0.458 4.987 4.527 0.002 0.000 0.318 48 F C -0.321 175.469 175.800 -0.016 0.000 1.065 48 F CA -1.088 56.873 58.000 -0.065 0.000 0.929 48 F CB 1.650 40.601 39.000 -0.082 0.000 1.237 48 F HN 0.246 nan 8.300 nan 0.000 0.468 49 D N 2.128 122.658 120.400 0.217 0.000 2.375 49 D HA 0.636 5.277 4.640 0.003 0.000 0.247 49 D C -0.848 175.555 176.300 0.171 0.000 1.061 49 D CA -0.132 53.965 54.000 0.161 0.000 0.834 49 D CB 2.182 43.049 40.800 0.113 0.000 1.247 49 D HN 0.317 nan 8.370 nan 0.000 0.489 50 L N 1.237 122.575 121.223 0.192 0.000 2.386 50 L HA 0.461 4.802 4.340 0.003 0.000 0.271 50 L C 0.217 177.227 176.870 0.233 0.000 0.993 50 L CA -0.775 54.194 54.840 0.215 0.000 0.819 50 L CB 2.006 44.197 42.059 0.221 0.000 1.294 50 L HN 0.366 nan 8.230 nan 0.000 0.414 51 S N 2.657 118.490 115.700 0.222 0.000 2.593 51 S HA 0.773 5.244 4.470 0.003 0.000 0.297 51 S C -0.615 174.111 174.600 0.210 0.000 1.112 51 S CA -0.747 57.567 58.200 0.191 0.000 1.043 51 S CB 1.627 64.904 63.200 0.129 0.000 1.054 51 S HN 0.441 nan 8.310 nan 0.000 0.516 52 I N 1.626 122.276 120.570 0.134 0.000 2.355 52 I HA 0.452 4.623 4.170 0.003 0.000 0.288 52 I C -0.296 175.814 176.117 -0.012 0.000 0.999 52 I CA -0.352 60.937 61.300 -0.017 0.000 1.163 52 I CB 1.399 39.320 38.000 -0.131 0.000 1.316 52 I HN 0.699 nan 8.210 nan 0.000 0.454 53 E N 4.900 125.086 120.200 -0.022 0.000 2.266 53 E HA 0.295 4.646 4.350 0.003 0.000 0.268 53 E C -1.339 175.290 176.600 0.048 0.000 0.879 53 E CA -0.929 55.483 56.400 0.021 0.000 0.762 53 E CB 2.131 31.844 29.700 0.022 0.000 1.199 53 E HN 0.442 nan 8.360 nan 0.000 0.422 54 D N 2.386 122.843 120.400 0.096 0.000 2.401 54 D HA 0.085 4.726 4.640 0.003 0.000 0.254 54 D C -0.612 175.643 176.300 -0.075 0.000 1.192 54 D CA 0.795 54.867 54.000 0.121 0.000 0.885 54 D CB 0.965 41.881 40.800 0.194 0.000 1.147 54 D HN 0.217 nan 8.370 nan 0.000 0.478 55 T N 2.372 116.822 114.554 -0.174 0.000 2.921 55 T HA 0.268 4.620 4.350 0.003 0.000 0.297 55 T C 0.053 174.624 174.700 -0.216 0.000 1.013 55 T CA -0.775 61.228 62.100 -0.161 0.000 0.990 55 T CB 2.241 71.054 68.868 -0.091 0.000 1.023 55 T HN 0.240 nan 8.240 nan 0.000 0.447 56 R N 3.491 123.887 120.500 -0.173 0.000 2.221 56 R HA 0.639 4.980 4.340 0.003 0.000 0.327 56 R C -0.148 176.098 176.300 -0.090 0.000 1.033 56 R CA -0.525 55.493 56.100 -0.137 0.000 0.887 56 R CB 0.126 30.354 30.300 -0.120 0.000 1.057 56 R HN 0.743 nan 8.270 nan 0.000 0.455 57 I N 0.643 121.167 120.570 -0.077 0.000 2.910 57 I HA 0.595 4.766 4.170 0.003 0.000 0.310 57 I C -1.064 174.992 176.117 -0.103 0.000 1.043 57 I CA -1.250 60.002 61.300 -0.081 0.000 1.053 57 I CB 2.302 40.248 38.000 -0.090 0.000 1.242 57 I HN 0.194 nan 8.210 nan 0.000 0.452 58 V N 4.812 124.659 119.914 -0.112 0.000 2.407 58 V HA 0.297 4.418 4.120 0.003 0.000 0.291 58 V C 0.886 176.881 176.094 -0.165 0.000 1.018 58 V CA -0.513 61.706 62.300 -0.135 0.000 0.842 58 V CB 1.281 33.043 31.823 -0.102 0.000 0.996 58 V HN 0.781 nan 8.190 nan 0.000 0.426 59 L N 4.590 125.658 121.223 -0.258 0.000 2.023 59 L HA 0.113 4.454 4.340 0.003 0.000 0.205 59 L C 0.459 177.259 176.870 -0.116 0.000 1.073 59 L CA 1.217 55.891 54.840 -0.277 0.000 0.745 59 L CB -0.074 41.682 42.059 -0.505 0.000 0.900 59 L HN 0.640 nan 8.230 nan 0.000 0.435 60 V N -5.209 114.641 119.914 -0.107 0.000 3.167 60 V HA 0.727 4.849 4.120 0.003 0.000 0.293 60 V C 0.337 176.411 176.094 -0.032 0.000 1.379 60 V CA -0.623 61.664 62.300 -0.022 0.000 1.019 60 V CB 0.600 32.477 31.823 0.090 0.000 1.115 60 V HN 0.363 nan 8.190 nan 0.000 0.442 61 G N 1.919 110.708 108.800 -0.018 0.000 2.690 61 G HA2 -0.332 3.630 3.960 0.003 0.000 0.334 61 G HA3 -0.332 3.630 3.960 0.003 0.000 0.334 61 G C 0.516 175.391 174.900 -0.042 0.000 1.250 61 G CA 1.136 46.227 45.100 -0.016 0.000 0.994 61 G HN 1.070 nan 8.290 nan 0.000 0.549 62 K N 0.525 120.903 120.400 -0.038 0.000 2.372 62 K HA 0.203 4.525 4.320 0.003 0.000 0.200 62 K C 0.945 177.486 176.600 -0.098 0.000 1.022 62 K CA -0.335 55.917 56.287 -0.058 0.000 1.125 62 K CB 0.612 33.089 32.500 -0.038 0.000 0.855 62 K HN 0.254 nan 8.250 nan 0.000 0.524 63 R N 3.113 123.524 120.500 -0.148 0.000 2.325 63 R HA -0.002 4.339 4.340 0.003 0.000 0.323 63 R C -0.744 175.410 176.300 -0.244 0.000 1.177 63 R CA -0.337 55.597 56.100 -0.276 0.000 1.018 63 R CB -0.739 29.195 30.300 -0.610 0.000 1.070 63 R HN 0.159 nan 8.270 nan 0.000 0.495 64 D N 2.083 122.375 120.400 -0.179 0.000 2.387 64 D HA 0.299 4.941 4.640 0.003 0.000 0.255 64 D C -0.805 175.440 176.300 -0.091 0.000 1.081 64 D CA -0.347 53.575 54.000 -0.131 0.000 0.994 64 D CB 0.732 41.466 40.800 -0.110 0.000 1.127 64 D HN 0.337 nan 8.370 nan 0.000 0.513 65 F N -0.840 118.988 119.950 -0.204 0.000 2.628 65 F HA 0.164 4.692 4.527 0.003 0.000 0.309 65 F C -0.542 175.219 175.800 -0.065 0.000 1.108 65 F CA -0.901 57.018 58.000 -0.136 0.000 0.971 65 F CB 1.942 40.799 39.000 -0.238 0.000 1.279 65 F HN 0.378 nan 8.300 nan 0.000 0.441 66 H N 2.880 121.954 119.070 0.006 0.000 2.742 66 H HA 0.435 4.993 4.556 0.003 0.000 0.302 66 H C -0.599 174.698 175.328 -0.052 0.000 1.069 66 H CA 0.490 56.525 56.048 -0.021 0.000 1.446 66 H CB 0.989 30.715 29.762 -0.060 0.000 1.462 66 H HN 0.744 nan 8.280 nan 0.000 0.499 67 T N 1.867 116.434 114.554 0.020 0.000 2.916 67 T HA 0.444 4.795 4.350 0.003 0.000 0.292 67 T C -0.625 173.959 174.700 -0.193 0.000 1.064 67 T CA -0.871 61.125 62.100 -0.174 0.000 1.011 67 T CB 1.052 69.862 68.868 -0.098 0.000 1.152 67 T HN 0.224 nan 8.240 nan 0.000 0.510 68 F N 1.299 121.191 119.950 -0.097 0.000 2.318 68 F HA 0.669 5.198 4.527 0.002 0.000 0.356 68 F C 0.731 176.249 175.800 -0.470 0.000 1.109 68 F CA -1.745 56.096 58.000 -0.264 0.000 1.234 68 F CB -0.188 38.580 39.000 -0.386 0.000 1.545 68 F HN 0.900 nan 8.300 nan 0.000 0.534 69 A N 2.048 124.746 122.820 -0.204 0.000 2.328 69 A HA 0.617 4.939 4.320 0.003 0.000 0.284 69 A C -0.504 176.933 177.584 -0.244 0.000 1.160 69 A CA -0.409 51.465 52.037 -0.271 0.000 0.818 69 A CB 0.028 18.943 19.000 -0.142 0.000 1.087 69 A HN 0.350 nan 8.150 nan 0.000 0.504 70 F N 2.114 122.043 119.950 -0.035 0.000 2.543 70 F HA 0.133 4.662 4.527 0.003 0.000 0.375 70 F C 1.125 176.960 175.800 0.059 0.000 1.075 70 F CA 0.538 58.562 58.000 0.039 0.000 1.225 70 F CB -0.050 39.017 39.000 0.112 0.000 1.099 70 F HN 0.709 nan 8.300 nan 0.000 0.561 71 N N 2.047 120.895 118.700 0.246 0.000 2.693 71 N HA -0.214 4.527 4.740 0.003 0.000 0.249 71 N C 1.099 176.675 175.510 0.109 0.000 1.119 71 N CA 1.315 54.463 53.050 0.164 0.000 0.717 71 N CB -1.305 37.285 38.487 0.173 0.000 1.071 71 N HN 1.107 nan 8.380 nan 0.000 0.555 72 G N -0.916 107.925 108.800 0.068 0.000 2.168 72 G HA2 -0.335 3.626 3.960 0.003 0.000 0.257 72 G HA3 -0.335 3.626 3.960 0.003 0.000 0.257 72 G C -0.156 174.760 174.900 0.028 0.000 0.997 72 G CA 0.987 46.105 45.100 0.029 0.000 0.708 72 G HN 0.914 nan 8.290 nan 0.000 0.520 73 Q N -1.417 118.411 119.800 0.046 0.000 2.397 73 Q HA 0.777 5.118 4.340 0.003 0.000 0.275 73 Q C -1.160 174.820 176.000 -0.033 0.000 1.090 73 Q CA -1.260 54.578 55.803 0.059 0.000 0.809 73 Q CB 3.009 31.845 28.738 0.163 0.000 1.362 73 Q HN 0.450 nan 8.270 nan 0.000 0.431 74 V N 2.304 122.165 119.914 -0.088 0.000 2.525 74 V HA 0.477 4.599 4.120 0.003 0.000 0.299 74 V C -2.293 173.571 176.094 -0.382 0.000 1.034 74 V CA -1.840 60.267 62.300 -0.321 0.000 0.863 74 V CB 1.652 33.270 31.823 -0.342 0.000 0.999 74 V HN 0.796 nan 8.190 nan 0.000 0.423 75 P HA 0.173 nan 4.420 nan 0.000 0.269 75 P C -0.022 177.130 177.300 -0.247 0.000 1.217 75 P CA 0.108 62.884 63.100 -0.540 0.000 0.783 75 P CB 0.722 32.234 31.700 -0.314 0.000 0.898 76 A N 3.427 126.176 122.820 -0.120 0.000 2.455 76 A HA 0.273 4.595 4.320 0.003 0.000 0.244 76 A C -2.022 175.709 177.584 0.245 0.000 1.099 76 A CA -0.901 51.208 52.037 0.120 0.000 0.786 76 A CB -1.835 17.270 19.000 0.176 0.000 1.051 76 A HN 0.424 nan 8.150 nan 0.000 0.508 77 P HA 0.133 nan 4.420 nan 0.000 0.265 77 P C -0.374 177.008 177.300 0.136 0.000 1.193 77 P CA -0.088 63.172 63.100 0.267 0.000 0.765 77 P CB 0.222 32.027 31.700 0.175 0.000 0.823 78 L N 5.152 126.258 121.223 -0.195 0.000 2.462 78 L HA 0.165 4.507 4.340 0.003 0.000 0.272 78 L C -0.564 176.221 176.870 -0.142 0.000 1.166 78 L CA 0.582 55.177 54.840 -0.409 0.000 0.880 78 L CB -0.539 40.900 42.059 -1.033 0.000 1.142 78 L HN 0.238 nan 8.230 nan 0.000 0.473 79 I N 5.911 126.461 120.570 -0.034 0.000 2.328 79 I HA 0.226 4.398 4.170 0.003 0.000 0.287 79 I C -0.839 175.313 176.117 0.058 0.000 1.012 79 I CA -0.497 60.738 61.300 -0.109 0.000 1.195 79 I CB 0.631 38.568 38.000 -0.106 0.000 1.350 79 I HN 0.600 nan 8.210 nan 0.000 0.464 80 H N 7.011 126.044 119.070 -0.063 0.000 2.762 80 H HA 0.652 5.210 4.556 0.002 0.000 0.310 80 H C -1.157 174.195 175.328 0.039 0.000 1.004 80 H CA -0.759 55.298 56.048 0.015 0.000 1.267 80 H CB 1.036 30.833 29.762 0.058 0.000 1.437 80 H HN 0.345 nan 8.280 nan 0.000 0.498 81 V N 2.576 122.533 119.914 0.071 0.000 3.160 81 V HA 0.601 4.722 4.120 0.003 0.000 0.310 81 V C -0.311 175.762 176.094 -0.036 0.000 1.181 81 V CA -1.315 60.983 62.300 -0.003 0.000 1.047 81 V CB 2.094 33.958 31.823 0.067 0.000 1.068 81 V HN 0.619 nan 8.190 nan 0.000 0.441 82 M N 1.904 121.476 119.600 -0.047 0.000 2.277 82 M HA 0.437 4.919 4.480 0.003 0.000 0.350 82 M C 0.104 176.399 176.300 -0.009 0.000 1.180 82 M CA 0.002 55.282 55.300 -0.035 0.000 1.103 82 M CB 0.825 33.398 32.600 -0.045 0.000 1.577 82 M HN 1.015 nan 8.290 nan 0.000 0.459 83 E N 2.931 123.133 120.200 0.003 0.000 2.652 83 E HA 0.170 4.522 4.350 0.003 0.000 0.255 83 E C 0.768 177.369 176.600 0.002 0.000 0.952 83 E CA 1.406 57.812 56.400 0.010 0.000 0.947 83 E CB -0.082 29.626 29.700 0.013 0.000 0.912 83 E HN 0.986 nan 8.360 nan 0.000 0.489 84 G N 3.986 112.789 108.800 0.004 0.000 2.195 84 G HA2 -0.228 3.733 3.960 0.003 0.000 0.246 84 G HA3 -0.228 3.733 3.960 0.003 0.000 0.246 84 G C -0.151 174.729 174.900 -0.034 0.000 0.984 84 G CA 0.079 45.175 45.100 -0.007 0.000 0.633 84 G HN 0.654 nan 8.290 nan 0.000 0.525 85 D N 1.893 122.266 120.400 -0.046 0.000 2.443 85 D HA 0.371 5.013 4.640 0.003 0.000 0.239 85 D C -0.008 176.209 176.300 -0.137 0.000 1.136 85 D CA 0.275 54.223 54.000 -0.088 0.000 0.879 85 D CB 0.608 41.356 40.800 -0.086 0.000 1.195 85 D HN 0.226 nan 8.370 nan 0.000 0.443 86 D N 1.360 121.654 120.400 -0.176 0.000 2.380 86 D HA 0.171 4.813 4.640 0.003 0.000 0.230 86 D C -0.314 175.766 176.300 -0.366 0.000 1.154 86 D CA -0.297 53.560 54.000 -0.238 0.000 0.859 86 D CB 1.167 41.856 40.800 -0.184 0.000 1.045 86 D HN -0.053 nan 8.370 nan 0.000 0.495 87 V N 2.639 122.218 119.914 -0.557 0.000 2.439 87 V HA 0.347 4.468 4.120 0.003 0.000 0.282 87 V C 0.575 176.209 176.094 -0.768 0.000 1.039 87 V CA -0.292 61.555 62.300 -0.755 0.000 0.913 87 V CB 1.802 32.995 31.823 -1.050 0.000 0.983 87 V HN 0.436 nan 8.190 nan 0.000 0.460 88 T N 4.338 118.535 114.554 -0.596 0.000 2.812 88 T HA 0.605 4.956 4.350 0.003 0.000 0.282 88 T C -0.580 173.944 174.700 -0.294 0.000 0.990 88 T CA -0.388 61.471 62.100 -0.401 0.000 0.960 88 T CB 1.563 70.248 68.868 -0.305 0.000 0.948 88 T HN 0.373 nan 8.240 nan 0.000 0.438 89 V N 4.530 124.388 119.914 -0.093 0.000 2.443 89 V HA 0.422 4.544 4.120 0.003 0.000 0.293 89 V C -0.429 175.800 176.094 0.225 0.000 1.021 89 V CA -1.179 61.193 62.300 0.120 0.000 0.848 89 V CB 1.549 33.520 31.823 0.247 0.000 0.998 89 V HN 0.783 nan 8.190 nan 0.000 0.424 90 N N 3.764 122.561 118.700 0.161 0.000 2.420 90 N HA 0.394 5.136 4.740 0.003 0.000 0.249 90 N C -0.670 174.978 175.510 0.230 0.000 1.033 90 N CA -0.178 52.966 53.050 0.156 0.000 0.944 90 N CB 2.219 40.750 38.487 0.073 0.000 1.113 90 N HN 0.433 nan 8.380 nan 0.000 0.502 91 V N 2.274 122.373 119.914 0.308 0.000 2.370 91 V HA 0.326 4.448 4.120 0.003 0.000 0.283 91 V C 0.313 176.573 176.094 0.277 0.000 1.023 91 V CA -0.491 62.014 62.300 0.342 0.000 0.857 91 V CB 1.429 33.548 31.823 0.492 0.000 0.985 91 V HN 0.509 nan 8.190 nan 0.000 0.443 92 T N 4.491 119.182 114.554 0.228 0.000 2.770 92 T HA 0.277 4.628 4.350 0.003 0.000 0.283 92 T C 0.050 174.857 174.700 0.178 0.000 0.988 92 T CA -0.343 61.864 62.100 0.178 0.000 0.957 92 T CB 0.568 69.514 68.868 0.131 0.000 0.930 92 T HN 0.714 nan 8.240 nan 0.000 0.443 93 N N 3.919 122.720 118.700 0.168 0.000 2.415 93 N HA 0.130 4.871 4.740 0.003 0.000 0.246 93 N C 0.713 176.288 175.510 0.109 0.000 1.078 93 N CA -0.514 52.633 53.050 0.163 0.000 0.942 93 N CB 0.313 38.911 38.487 0.184 0.000 1.140 93 N HN 0.415 nan 8.380 nan 0.000 0.501 94 M N 2.204 121.858 119.600 0.090 0.000 2.475 94 M HA 0.054 4.536 4.480 0.003 0.000 0.283 94 M C 0.572 176.902 176.300 0.050 0.000 1.165 94 M CA 0.044 55.382 55.300 0.064 0.000 0.976 94 M CB -0.593 32.043 32.600 0.060 0.000 1.428 94 M HN 0.516 nan 8.290 nan 0.000 0.495 95 T N -2.112 112.472 114.554 0.050 0.000 2.892 95 T HA 0.388 4.740 4.350 0.003 0.000 0.280 95 T C 1.151 175.836 174.700 -0.025 0.000 1.004 95 T CA -0.087 62.020 62.100 0.012 0.000 0.950 95 T CB 1.205 70.056 68.868 -0.028 0.000 1.309 95 T HN 0.262 nan 8.240 nan 0.000 0.592 96 T N -1.632 112.873 114.554 -0.082 0.000 3.092 96 T HA 0.437 4.789 4.350 0.003 0.000 0.258 96 T C 0.298 174.910 174.700 -0.146 0.000 1.031 96 T CA -0.438 61.612 62.100 -0.082 0.000 0.925 96 T CB -0.499 68.341 68.868 -0.047 0.000 1.036 96 T HN 0.441 nan 8.240 nan 0.000 0.544 97 L N 1.849 122.912 121.223 -0.267 0.000 2.323 97 L HA 0.611 4.953 4.340 0.003 0.000 0.265 97 L C -2.541 174.014 176.870 -0.525 0.000 1.012 97 L CA -3.023 51.599 54.840 -0.364 0.000 0.820 97 L CB 2.416 44.196 42.059 -0.464 0.000 1.334 97 L HN -0.139 nan 8.230 nan 0.000 0.427 98 P HA 0.258 nan 4.420 nan 0.000 0.278 98 P C -1.413 175.583 177.300 -0.507 0.000 1.238 98 P CA -0.050 62.853 63.100 -0.329 0.000 0.794 98 P CB 1.058 32.672 31.700 -0.144 0.000 0.955 99 H N -0.596 118.513 119.070 0.065 0.000 2.977 99 H HA 0.574 5.131 4.556 0.003 0.000 0.350 99 H C 0.109 175.493 175.328 0.093 0.000 1.238 99 H CA -0.326 55.797 56.048 0.125 0.000 1.124 99 H CB 2.040 31.885 29.762 0.137 0.000 1.866 99 H HN 0.474 nan 8.280 nan 0.000 0.550 100 T N -1.567 113.152 114.554 0.275 0.000 2.778 100 T HA 0.695 5.047 4.350 0.003 0.000 0.293 100 T C -0.593 174.188 174.700 0.135 0.000 1.144 100 T CA -0.859 61.344 62.100 0.171 0.000 1.010 100 T CB 1.402 70.307 68.868 0.062 0.000 1.325 100 T HN 0.392 nan 8.240 nan 0.000 0.515 101 I N 1.687 122.174 120.570 -0.138 0.000 2.447 101 I HA 0.370 4.541 4.170 0.003 0.000 0.287 101 I C -0.901 174.636 176.117 -0.965 0.000 1.023 101 I CA -0.830 60.073 61.300 -0.661 0.000 1.083 101 I CB 1.649 38.944 38.000 -1.175 0.000 1.245 101 I HN 0.798 nan 8.210 nan 0.000 0.434 102 H N 5.775 124.319 119.070 -0.877 0.000 2.473 102 H HA 0.374 4.931 4.556 0.003 0.000 0.327 102 H C -1.622 173.096 175.328 -1.016 0.000 1.105 102 H CA -0.641 54.927 56.048 -0.800 0.000 1.280 102 H CB 0.877 30.378 29.762 -0.435 0.000 1.450 102 H HN 0.378 nan 8.280 nan 0.000 0.492 103 W N 5.187 125.883 121.300 -1.007 0.000 2.289 103 W HA 0.201 4.862 4.660 0.003 0.000 0.342 103 W C -0.189 175.782 176.519 -0.914 0.000 0.958 103 W CA -0.864 55.980 57.345 -0.834 0.000 1.492 103 W CB -0.185 28.754 29.460 -0.869 0.000 1.336 103 W HN 0.685 nan 8.180 nan 0.000 0.371 104 H N 1.874 120.455 119.070 -0.816 0.000 3.017 104 H HA 0.389 4.946 4.556 0.002 0.000 0.276 104 H C 1.351 176.630 175.328 -0.081 0.000 1.062 104 H CA 1.489 57.242 56.048 -0.492 0.000 1.486 104 H CB 0.354 29.778 29.762 -0.564 0.000 1.507 104 H HN 0.782 nan 8.280 nan 0.000 0.508 105 G N 4.436 113.304 108.800 0.113 0.000 2.238 105 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 105 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 105 G C 0.079 175.029 174.900 0.084 0.000 0.996 105 G CA -0.145 45.069 45.100 0.191 0.000 0.632 105 G HN 0.514 nan 8.290 nan 0.000 0.503 106 M N 1.411 121.008 119.600 -0.005 0.000 2.227 106 M HA 0.343 4.824 4.480 0.003 0.000 0.349 106 M C 1.538 177.842 176.300 0.007 0.000 1.443 106 M CA -0.433 54.842 55.300 -0.042 0.000 1.110 106 M CB 0.796 33.245 32.600 -0.253 0.000 1.773 106 M HN 0.052 nan 8.290 nan 0.000 0.463 107 L N 2.801 124.058 121.223 0.058 0.000 2.191 107 L HA -0.112 4.230 4.340 0.003 0.000 0.212 107 L C 1.045 177.969 176.870 0.089 0.000 1.103 107 L CA 1.303 56.196 54.840 0.087 0.000 0.769 107 L CB -0.577 41.545 42.059 0.106 0.000 0.908 107 L HN 0.681 nan 8.230 nan 0.000 0.438 108 Q N 0.280 120.127 119.800 0.079 0.000 2.463 108 Q HA -0.254 4.088 4.340 0.003 0.000 0.299 108 Q C -0.032 176.051 176.000 0.139 0.000 1.353 108 Q CA 0.520 56.391 55.803 0.112 0.000 0.828 108 Q CB -1.847 26.968 28.738 0.129 0.000 1.157 108 Q HN 0.524 nan 8.270 nan 0.000 0.436 109 R N 0.183 120.754 120.500 0.118 0.000 2.399 109 R HA 0.228 4.569 4.340 0.003 0.000 0.324 109 R C 1.466 177.837 176.300 0.117 0.000 1.030 109 R CA 0.796 56.962 56.100 0.109 0.000 0.984 109 R CB 0.109 30.462 30.300 0.088 0.000 0.961 109 R HN 0.560 nan 8.270 nan 0.000 0.433 110 G N 2.159 111.045 108.800 0.144 0.000 2.189 110 G HA2 -0.340 3.621 3.960 0.003 0.000 0.267 110 G HA3 -0.340 3.621 3.960 0.003 0.000 0.267 110 G C 0.577 175.584 174.900 0.178 0.000 0.975 110 G CA 0.850 46.047 45.100 0.161 0.000 0.644 110 G HN 0.651 nan 8.290 nan 0.000 0.537 111 T N -2.400 112.264 114.554 0.183 0.000 3.355 111 T HA 0.357 4.709 4.350 0.003 0.000 0.276 111 T C 1.538 176.333 174.700 0.159 0.000 1.003 111 T CA 0.422 62.603 62.100 0.135 0.000 0.943 111 T CB -0.595 68.353 68.868 0.133 0.000 1.158 111 T HN 0.919 nan 8.240 nan 0.000 0.513 112 W N 1.525 122.873 121.300 0.080 0.000 2.331 112 W HA -0.145 4.517 4.660 0.002 0.000 0.291 112 W C 0.719 177.300 176.519 0.104 0.000 1.214 112 W CA 0.747 58.138 57.345 0.077 0.000 1.228 112 W CB -0.745 28.742 29.460 0.046 0.000 1.135 112 W HN 0.420 nan 8.180 nan 0.000 0.537 113 Q N 0.659 120.101 119.800 -0.597 0.000 2.515 113 Q HA -0.022 4.320 4.340 0.003 0.000 0.212 113 Q C 1.562 177.549 176.000 -0.021 0.000 0.970 113 Q CA 0.851 56.336 55.803 -0.530 0.000 0.941 113 Q CB 0.052 28.354 28.738 -0.727 0.000 0.998 113 Q HN 0.147 nan 8.270 nan 0.000 0.518 114 S N 0.050 115.835 115.700 0.142 0.000 2.554 114 S HA -0.013 4.458 4.470 0.003 0.000 0.226 114 S C 0.707 175.623 174.600 0.527 0.000 0.980 114 S CA -0.094 58.376 58.200 0.450 0.000 0.939 114 S CB 0.281 63.733 63.200 0.420 0.000 0.832 114 S HN 0.306 nan 8.310 nan 0.000 0.486 115 D N 1.899 122.498 120.400 0.331 0.000 2.264 115 D HA 0.025 4.667 4.640 0.003 0.000 0.208 115 D C 1.394 177.863 176.300 0.281 0.000 0.966 115 D CA 1.184 55.362 54.000 0.297 0.000 0.864 115 D CB -0.166 40.771 40.800 0.228 0.000 0.933 115 D HN 0.446 nan 8.370 nan 0.000 0.499 116 G N -0.307 108.648 108.800 0.260 0.000 2.171 116 G HA2 -0.203 3.758 3.960 0.003 0.000 0.238 116 G HA3 -0.203 3.758 3.960 0.003 0.000 0.238 116 G C -0.105 174.771 174.900 -0.041 0.000 1.039 116 G CA 0.263 45.452 45.100 0.148 0.000 0.759 116 G HN 0.298 nan 8.290 nan 0.000 0.501 117 V N 1.957 121.799 119.914 -0.120 0.000 2.357 117 V HA 0.508 4.629 4.120 0.003 0.000 0.284 117 V C -1.526 174.466 176.094 -0.169 0.000 1.018 117 V CA -1.793 60.347 62.300 -0.266 0.000 0.841 117 V CB 1.891 33.472 31.823 -0.403 0.000 0.991 117 V HN 0.241 nan 8.190 nan 0.000 0.437 118 P HA 0.163 nan 4.420 nan 0.000 0.271 118 P C 0.033 177.180 177.300 -0.256 0.000 1.216 118 P CA 0.468 63.389 63.100 -0.298 0.000 0.771 118 P CB 0.316 31.829 31.700 -0.313 0.000 0.864 119 H N 1.004 120.036 119.070 -0.064 0.000 3.237 119 H HA -0.197 4.361 4.556 0.003 0.000 0.231 119 H C 0.716 176.019 175.328 -0.040 0.000 1.148 119 H CA 1.349 57.364 56.048 -0.054 0.000 1.155 119 H CB -2.146 27.600 29.762 -0.027 0.000 1.210 119 H HN 0.652 nan 8.280 nan 0.000 0.317 120 A N -0.482 122.354 122.820 0.027 0.000 1.817 120 A HA 0.173 4.494 4.320 0.003 0.000 0.204 120 A C 1.933 179.622 177.584 0.176 0.000 1.741 120 A CA 1.002 53.079 52.037 0.067 0.000 1.196 120 A CB 0.235 19.243 19.000 0.013 0.000 1.211 120 A HN 0.439 nan 8.150 nan 0.000 0.450 121 T N -2.279 112.333 114.554 0.097 0.000 2.975 121 T HA 0.395 4.746 4.350 0.003 0.000 0.261 121 T C 0.312 174.963 174.700 -0.083 0.000 0.984 121 T CA 0.644 62.811 62.100 0.112 0.000 0.911 121 T CB -0.056 68.900 68.868 0.148 0.000 1.127 121 T HN 0.788 nan 8.240 nan 0.000 0.514 122 Q N -0.417 119.309 119.800 -0.124 0.000 2.687 122 Q HA 0.354 4.695 4.340 0.003 0.000 0.295 122 Q C -1.706 174.131 176.000 -0.271 0.000 0.920 122 Q CA -1.136 54.563 55.803 -0.175 0.000 0.766 122 Q CB 0.518 29.113 28.738 -0.238 0.000 1.467 122 Q HN 0.247 nan 8.270 nan 0.000 0.415 123 H N 0.250 119.257 119.070 -0.105 0.000 2.652 123 H HA 0.437 4.995 4.556 0.002 0.000 0.349 123 H C 0.029 175.226 175.328 -0.219 0.000 1.099 123 H CA 0.576 56.538 56.048 -0.142 0.000 1.417 123 H CB 1.380 31.114 29.762 -0.047 0.000 1.457 123 H HN 0.739 nan 8.280 nan 0.000 0.568 124 A N 3.451 126.195 122.820 -0.126 0.000 2.507 124 A HA 0.108 4.429 4.320 0.003 0.000 0.235 124 A C 0.606 178.148 177.584 -0.070 0.000 1.070 124 A CA -0.314 51.641 52.037 -0.136 0.000 0.768 124 A CB -0.289 18.634 19.000 -0.129 0.000 1.011 124 A HN 0.685 nan 8.150 nan 0.000 0.502 125 I N 2.393 122.931 120.570 -0.053 0.000 2.406 125 I HA 0.074 4.246 4.170 0.003 0.000 0.293 125 I C 0.326 176.463 176.117 0.034 0.000 1.101 125 I CA -0.103 61.215 61.300 0.031 0.000 1.334 125 I CB 0.076 38.145 38.000 0.114 0.000 1.421 125 I HN 0.555 nan 8.210 nan 0.000 0.513 126 E N 7.972 128.188 120.200 0.027 0.000 2.374 126 E HA 0.255 4.607 4.350 0.003 0.000 0.260 126 E C -2.204 174.408 176.600 0.021 0.000 1.101 126 E CA -2.090 54.311 56.400 0.002 0.000 0.907 126 E CB 0.144 29.842 29.700 -0.004 0.000 1.014 126 E HN 0.247 nan 8.360 nan 0.000 0.427 127 P HA -0.052 nan 4.420 nan 0.000 0.261 127 P C 0.726 178.043 177.300 0.029 0.000 1.173 127 P CA 1.393 64.501 63.100 0.014 0.000 0.760 127 P CB 0.295 31.988 31.700 -0.012 0.000 0.783 128 G N 1.830 110.657 108.800 0.047 0.000 2.253 128 G HA2 -0.196 3.765 3.960 0.003 0.000 0.251 128 G HA3 -0.196 3.765 3.960 0.003 0.000 0.251 128 G C 0.082 175.016 174.900 0.056 0.000 0.998 128 G CA -0.130 44.997 45.100 0.045 0.000 0.621 128 G HN 0.505 nan 8.290 nan 0.000 0.524 129 D N 0.660 121.102 120.400 0.069 0.000 2.348 129 D HA 0.624 5.265 4.640 0.003 0.000 0.249 129 D C 0.151 176.520 176.300 0.116 0.000 1.110 129 D CA 0.436 54.485 54.000 0.082 0.000 0.967 129 D CB 1.240 42.091 40.800 0.085 0.000 1.139 129 D HN 0.065 nan 8.370 nan 0.000 0.466 130 T N 1.171 115.792 114.554 0.112 0.000 2.812 130 T HA 0.422 4.773 4.350 0.003 0.000 0.282 130 T C -0.836 173.952 174.700 0.148 0.000 0.990 130 T CA -0.490 61.688 62.100 0.130 0.000 0.960 130 T CB 0.547 69.461 68.868 0.076 0.000 0.948 130 T HN 0.149 nan 8.240 nan 0.000 0.438 131 F N 2.143 122.106 119.950 0.021 0.000 2.520 131 F HA 0.567 5.095 4.527 0.002 0.000 0.322 131 F C -0.152 175.580 175.800 -0.114 0.000 1.103 131 F CA -0.465 57.487 58.000 -0.080 0.000 0.926 131 F CB 1.821 40.752 39.000 -0.115 0.000 1.154 131 F HN 0.382 nan 8.300 nan 0.000 0.453 132 T N 5.510 119.716 114.554 -0.579 0.000 2.772 132 T HA 0.348 4.700 4.350 0.003 0.000 0.288 132 T C -1.177 173.302 174.700 -0.369 0.000 0.994 132 T CA -0.170 61.744 62.100 -0.310 0.000 0.951 132 T CB 0.098 68.805 68.868 -0.267 0.000 0.933 132 T HN 0.306 nan 8.240 nan 0.000 0.447 133 Y N 2.362 122.768 120.300 0.177 0.000 2.308 133 Y HA 0.476 5.027 4.550 0.002 0.000 0.329 133 Y C 0.902 176.808 175.900 0.009 0.000 1.111 133 Y CA -0.583 57.667 58.100 0.250 0.000 1.179 133 Y CB 1.003 39.789 38.460 0.544 0.000 1.201 133 Y HN 0.307 nan 8.280 nan 0.000 0.483 134 K N 5.064 125.553 120.400 0.149 0.000 2.545 134 K HA 0.518 4.840 4.320 0.003 0.000 0.252 134 K C -1.633 174.995 176.600 0.046 0.000 0.948 134 K CA -0.608 55.636 56.287 -0.071 0.000 0.827 134 K CB 1.548 33.986 32.500 -0.103 0.000 1.128 134 K HN 0.588 nan 8.250 nan 0.000 0.429 135 F N -0.620 119.233 119.950 -0.162 0.000 2.668 135 F HA 0.499 5.028 4.527 0.003 0.000 0.309 135 F C -0.970 174.748 175.800 -0.137 0.000 1.117 135 F CA -1.355 56.563 58.000 -0.138 0.000 0.951 135 F CB 1.119 40.015 39.000 -0.173 0.000 1.323 135 F HN 0.103 nan 8.300 nan 0.000 0.451 136 K N 1.729 122.191 120.400 0.104 0.000 2.249 136 K HA 0.703 5.025 4.320 0.003 0.000 0.280 136 K C -0.355 176.345 176.600 0.166 0.000 1.033 136 K CA -0.506 55.806 56.287 0.041 0.000 0.946 136 K CB 1.323 33.847 32.500 0.040 0.000 1.005 136 K HN 0.958 nan 8.250 nan 0.000 0.469 137 A N 5.474 128.343 122.820 0.082 0.000 2.544 137 A HA 0.134 4.456 4.320 0.003 0.000 0.301 137 A C -0.797 176.841 177.584 0.090 0.000 1.368 137 A CA 0.043 52.161 52.037 0.135 0.000 1.045 137 A CB -0.459 18.582 19.000 0.068 0.000 1.129 137 A HN 0.830 nan 8.150 nan 0.000 0.540 138 E N 2.454 122.714 120.200 0.099 0.000 2.378 138 E HA 0.530 4.882 4.350 0.003 0.000 0.283 138 E C -3.302 173.332 176.600 0.057 0.000 0.979 138 E CA -1.969 54.468 56.400 0.062 0.000 0.795 138 E CB 1.606 31.343 29.700 0.063 0.000 1.221 138 E HN 0.319 nan 8.360 nan 0.000 0.428 139 P HA 0.238 nan 4.420 nan 0.000 0.289 139 P C -0.453 176.806 177.300 -0.068 0.000 1.299 139 P CA -0.363 62.714 63.100 -0.038 0.000 0.766 139 P CB 0.496 32.111 31.700 -0.142 0.000 1.226 140 A N -0.946 121.822 122.820 -0.087 0.000 2.366 140 A HA 0.630 4.951 4.320 0.003 0.000 0.249 140 A C 0.650 178.156 177.584 -0.131 0.000 1.084 140 A CA 0.633 52.629 52.037 -0.069 0.000 0.794 140 A CB -0.909 18.069 19.000 -0.036 0.000 1.034 140 A HN 0.913 nan 8.150 nan 0.000 0.491 141 G N -0.979 107.763 108.800 -0.097 0.000 2.334 141 G HA2 0.309 4.270 3.960 0.003 0.000 0.315 141 G HA3 0.309 4.270 3.960 0.003 0.000 0.315 141 G C -0.484 174.373 174.900 -0.071 0.000 1.284 141 G CA -0.281 44.739 45.100 -0.133 0.000 0.985 141 G HN 1.079 nan 8.290 nan 0.000 0.504 142 T N 2.556 117.066 114.554 -0.074 0.000 2.776 142 T HA 0.520 4.871 4.350 0.003 0.000 0.292 142 T C 0.673 175.413 174.700 0.066 0.000 0.921 142 T CA 0.121 62.211 62.100 -0.017 0.000 1.038 142 T CB 0.104 68.945 68.868 -0.044 0.000 0.910 142 T HN 0.466 nan 8.240 nan 0.000 0.536 143 M N 2.541 122.223 119.600 0.137 0.000 2.849 143 M HA 0.678 5.159 4.480 0.003 0.000 0.299 143 M C -0.473 176.067 176.300 0.400 0.000 1.223 143 M CA -1.166 54.293 55.300 0.266 0.000 0.856 143 M CB 1.567 34.298 32.600 0.218 0.000 1.680 143 M HN 0.744 nan 8.290 nan 0.000 0.506 144 W N 0.890 122.256 121.300 0.110 0.000 2.988 144 W HA 0.690 5.351 4.660 0.002 0.000 0.355 144 W C -2.507 174.125 176.519 0.189 0.000 1.233 144 W CA -1.512 55.902 57.345 0.116 0.000 1.176 144 W CB 0.047 29.510 29.460 0.005 0.000 1.477 144 W HN 0.750 nan 8.180 nan 0.000 0.582 145 Y N 0.304 120.594 120.300 -0.018 0.000 2.524 145 Y HA 0.768 5.320 4.550 0.002 0.000 0.347 145 Y C -0.963 174.740 175.900 -0.329 0.000 1.005 145 Y CA -1.313 56.509 58.100 -0.463 0.000 1.025 145 Y CB 1.540 39.655 38.460 -0.574 0.000 1.275 145 Y HN 0.748 nan 8.280 nan 0.000 0.460 146 H N 0.047 118.881 119.070 -0.394 0.000 3.042 146 H HA 0.503 5.060 4.556 0.002 0.000 0.346 146 H C -1.377 173.937 175.328 -0.023 0.000 1.294 146 H CA -1.506 54.461 56.048 -0.135 0.000 1.141 146 H CB 0.782 30.401 29.762 -0.239 0.000 1.872 146 H HN 1.128 nan 8.280 nan 0.000 0.541 147 C N 1.707 121.218 119.300 0.351 0.000 2.679 147 C HA 0.082 4.543 4.460 0.003 0.000 0.417 147 C C 0.945 176.106 174.990 0.286 0.000 1.302 147 C CA 0.233 59.446 59.018 0.326 0.000 1.973 147 C CB -0.663 27.332 27.740 0.426 0.000 2.715 147 C HN 0.994 nan 8.230 nan 0.000 0.628 148 H N 2.703 121.853 119.070 0.133 0.000 2.581 148 H HA 0.317 4.874 4.556 0.002 0.000 0.275 148 H C -0.294 175.057 175.328 0.037 0.000 1.126 148 H CA 0.212 56.310 56.048 0.085 0.000 1.097 148 H CB 0.431 30.173 29.762 -0.034 0.000 1.626 148 H HN 0.455 nan 8.280 nan 0.000 0.565 149 V N 2.181 122.175 119.914 0.133 0.000 2.439 149 V HA 0.067 4.188 4.120 0.003 0.000 0.282 149 V C 0.305 176.232 176.094 -0.278 0.000 1.039 149 V CA -0.873 61.407 62.300 -0.033 0.000 0.913 149 V CB 1.292 33.087 31.823 -0.045 0.000 0.983 149 V HN 0.514 nan 8.190 nan 0.000 0.460 150 N N 2.230 120.794 118.700 -0.226 0.000 2.699 150 N HA -0.165 4.576 4.740 0.003 0.000 0.256 150 N C 1.124 176.535 175.510 -0.166 0.000 0.993 150 N CA 1.032 53.931 53.050 -0.251 0.000 0.759 150 N CB -0.900 37.348 38.487 -0.398 0.000 0.906 150 N HN 0.860 nan 8.380 nan 0.000 0.541 151 V N -1.094 118.779 119.914 -0.068 0.000 2.469 151 V HA -0.332 3.790 4.120 0.003 0.000 0.251 151 V C 2.239 178.346 176.094 0.022 0.000 1.064 151 V CA 2.079 64.371 62.300 -0.014 0.000 1.066 151 V CB -0.294 31.474 31.823 -0.092 0.000 0.667 151 V HN 0.589 nan 8.190 nan 0.000 0.461 152 N N 0.867 119.574 118.700 0.010 0.000 2.258 152 N HA -0.286 4.455 4.740 0.003 0.000 0.187 152 N C 1.804 177.336 175.510 0.037 0.000 1.012 152 N CA 2.243 55.312 53.050 0.031 0.000 0.870 152 N CB -0.230 38.269 38.487 0.021 0.000 0.977 152 N HN 0.837 nan 8.380 nan 0.000 0.434 153 E N -0.192 120.044 120.200 0.060 0.000 2.207 153 E HA -0.014 4.337 4.350 0.003 0.000 0.197 153 E C 1.727 178.468 176.600 0.235 0.000 0.914 153 E CA -0.114 56.358 56.400 0.119 0.000 0.914 153 E CB -0.017 29.774 29.700 0.152 0.000 0.893 153 E HN 0.449 nan 8.360 nan 0.000 0.479 154 H N -0.104 119.035 119.070 0.115 0.000 2.353 154 H HA -0.079 4.479 4.556 0.002 0.000 0.300 154 H C 2.233 177.637 175.328 0.127 0.000 1.090 154 H CA 1.410 57.567 56.048 0.183 0.000 1.327 154 H CB 0.549 30.477 29.762 0.277 0.000 1.383 154 H HN 0.066 nan 8.280 nan 0.000 0.508 155 V N 0.169 120.232 119.914 0.248 0.000 2.379 155 V HA -0.162 3.960 4.120 0.003 0.000 0.243 155 V C 2.399 178.566 176.094 0.122 0.000 1.035 155 V CA 1.752 64.195 62.300 0.238 0.000 1.035 155 V CB -0.516 31.368 31.823 0.101 0.000 0.673 155 V HN 0.441 nan 8.190 nan 0.000 0.457 156 T N 1.676 116.237 114.554 0.012 0.000 2.684 156 T HA -0.206 4.145 4.350 0.003 0.000 0.267 156 T C 1.421 175.936 174.700 -0.308 0.000 1.036 156 T CA 2.459 64.497 62.100 -0.102 0.000 1.148 156 T CB -0.266 68.616 68.868 0.024 0.000 0.863 156 T HN 0.654 nan 8.240 nan 0.000 0.436 157 M N -2.001 117.493 119.600 -0.177 0.000 2.410 157 M HA 0.468 4.950 4.480 0.003 0.000 0.376 157 M C 0.527 176.827 176.300 0.001 0.000 1.051 157 M CA -0.145 55.017 55.300 -0.230 0.000 0.949 157 M CB 1.002 33.677 32.600 0.124 0.000 1.577 157 M HN -0.152 nan 8.290 nan 0.000 0.560 158 R N 1.343 121.805 120.500 -0.063 0.000 2.543 158 R HA 0.378 4.719 4.340 0.003 0.000 0.323 158 R C 0.867 177.045 176.300 -0.202 0.000 1.002 158 R CA 0.416 56.405 56.100 -0.186 0.000 1.106 158 R CB 0.705 30.683 30.300 -0.536 0.000 1.280 158 R HN 0.695 nan 8.270 nan 0.000 0.549 159 G N 1.955 110.659 108.800 -0.160 0.000 2.203 159 G HA2 -0.295 3.667 3.960 0.003 0.000 0.263 159 G HA3 -0.295 3.667 3.960 0.003 0.000 0.263 159 G C 0.381 174.747 174.900 -0.891 0.000 1.012 159 G CA 0.336 45.096 45.100 -0.567 0.000 0.749 159 G HN 0.277 nan 8.290 nan 0.000 0.512 160 M N 0.785 120.126 119.600 -0.430 0.000 3.586 160 M HA 0.370 4.851 4.480 0.003 0.000 0.225 160 M C 0.129 176.574 176.300 0.242 0.000 1.428 160 M CA 0.128 55.317 55.300 -0.185 0.000 1.613 160 M CB -0.568 32.001 32.600 -0.051 0.000 1.063 160 M HN 0.467 nan 8.290 nan 0.000 0.593 161 W N -0.383 121.046 121.300 0.216 0.000 3.363 161 W HA 0.783 5.444 4.660 0.002 0.000 0.306 161 W C -0.969 175.476 176.519 -0.125 0.000 1.253 161 W CA -1.253 56.149 57.345 0.096 0.000 1.195 161 W CB 0.655 30.280 29.460 0.276 0.000 1.366 161 W HN 0.326 nan 8.180 nan 0.000 0.551 162 G N 1.426 110.102 108.800 -0.207 0.000 2.660 162 G HA2 0.762 4.723 3.960 0.003 0.000 0.290 162 G HA3 0.762 4.723 3.960 0.003 0.000 0.290 162 G C -3.405 171.399 174.900 -0.161 0.000 1.432 162 G CA -1.317 43.616 45.100 -0.278 0.000 0.807 162 G HN 0.150 nan 8.290 nan 0.000 0.485 163 P HA 0.472 nan 4.420 nan 0.000 0.288 163 P C -1.017 176.452 177.300 0.282 0.000 1.267 163 P CA -0.581 62.626 63.100 0.178 0.000 0.815 163 P CB 2.175 33.937 31.700 0.104 0.000 0.989 164 L N 4.748 126.161 121.223 0.316 0.000 2.401 164 L HA 0.413 4.754 4.340 0.003 0.000 0.263 164 L C -1.109 175.872 176.870 0.186 0.000 1.004 164 L CA -0.551 54.470 54.840 0.301 0.000 0.881 164 L CB 0.332 42.636 42.059 0.409 0.000 1.219 164 L HN 0.128 nan 8.230 nan 0.000 0.441 165 I N 6.138 126.786 120.570 0.129 0.000 2.312 165 I HA 0.329 4.500 4.170 0.003 0.000 0.290 165 I C -0.184 176.045 176.117 0.187 0.000 1.008 165 I CA -0.539 60.815 61.300 0.090 0.000 1.226 165 I CB 1.413 39.365 38.000 -0.080 0.000 1.371 165 I HN 0.214 nan 8.210 nan 0.000 0.468 166 V N 6.318 126.302 119.914 0.117 0.000 2.347 166 V HA 0.267 4.388 4.120 0.003 0.000 0.280 166 V C 0.472 176.606 176.094 0.068 0.000 1.021 166 V CA -0.848 61.512 62.300 0.099 0.000 0.847 166 V CB 1.301 33.163 31.823 0.065 0.000 0.990 166 V HN 0.558 nan 8.190 nan 0.000 0.444 167 E N 6.937 127.186 120.200 0.082 0.000 2.316 167 E HA 0.251 4.603 4.350 0.003 0.000 0.275 167 E C -2.362 174.250 176.600 0.019 0.000 1.029 167 E CA -1.954 54.479 56.400 0.055 0.000 0.871 167 E CB 1.194 30.919 29.700 0.042 0.000 1.022 167 E HN 0.406 nan 8.360 nan 0.000 0.418 168 P HA 0.086 nan 4.420 nan 0.000 0.275 168 P C 0.430 177.744 177.300 0.022 0.000 1.227 168 P CA -0.166 62.946 63.100 0.020 0.000 0.781 168 P CB 1.104 32.825 31.700 0.035 0.000 0.906 169 K N 1.625 122.037 120.400 0.022 0.000 2.097 169 K HA -0.036 4.286 4.320 0.003 0.000 0.206 169 K C 0.357 176.973 176.600 0.026 0.000 1.049 169 K CA 1.165 57.463 56.287 0.018 0.000 0.933 169 K CB -0.003 32.507 32.500 0.017 0.000 0.717 169 K HN 0.521 nan 8.250 nan 0.000 0.442 170 N N 1.616 120.338 118.700 0.036 0.000 2.746 170 N HA 0.239 4.981 4.740 0.003 0.000 0.250 170 N C -2.763 172.783 175.510 0.059 0.000 1.146 170 N CA -1.074 52.002 53.050 0.043 0.000 0.828 170 N CB 1.621 40.133 38.487 0.043 0.000 1.158 170 N HN -0.040 nan 8.380 nan 0.000 0.519 171 P HA 0.154 nan 4.420 nan 0.000 0.271 171 P C 0.464 177.821 177.300 0.096 0.000 1.216 171 P CA -0.202 62.946 63.100 0.081 0.000 0.776 171 P CB 1.052 32.791 31.700 0.066 0.000 0.881 172 L N 4.779 126.085 121.223 0.138 0.000 2.467 172 L HA 0.063 4.405 4.340 0.003 0.000 0.270 172 L C -1.028 175.907 176.870 0.107 0.000 1.205 172 L CA -1.356 53.558 54.840 0.124 0.000 0.828 172 L CB -0.052 42.098 42.059 0.152 0.000 1.101 172 L HN 0.333 nan 8.230 nan 0.000 0.479 173 P HA -0.229 nan 4.420 nan 0.000 0.216 173 P C 1.665 179.012 177.300 0.079 0.000 1.154 173 P CA 1.388 64.528 63.100 0.067 0.000 0.865 173 P CB 0.192 31.922 31.700 0.050 0.000 0.789 174 I N -0.248 120.378 120.570 0.093 0.000 2.264 174 I HA -0.272 3.899 4.170 0.003 0.000 0.248 174 I C 1.967 178.166 176.117 0.137 0.000 1.111 174 I CA 1.716 63.082 61.300 0.109 0.000 1.382 174 I CB -0.212 37.854 38.000 0.111 0.000 1.060 174 I HN -0.039 nan 8.210 nan 0.000 0.418 175 E N 0.423 120.726 120.200 0.171 0.000 2.153 175 E HA -0.270 4.082 4.350 0.003 0.000 0.194 175 E C 2.014 178.665 176.600 0.086 0.000 0.988 175 E CA 1.178 57.660 56.400 0.137 0.000 0.811 175 E CB -0.068 29.713 29.700 0.135 0.000 0.746 175 E HN 0.513 nan 8.360 nan 0.000 0.466 176 K N 0.218 120.666 120.400 0.080 0.000 2.288 176 K HA -0.069 4.253 4.320 0.003 0.000 0.201 176 K C 2.251 178.885 176.600 0.056 0.000 1.048 176 K CA 1.437 57.761 56.287 0.060 0.000 0.956 176 K CB -0.007 32.525 32.500 0.054 0.000 0.746 176 K HN 0.189 nan 8.250 nan 0.000 0.461 177 T N -1.752 112.839 114.554 0.062 0.000 3.055 177 T HA 0.025 4.377 4.350 0.003 0.000 0.265 177 T C 0.862 175.595 174.700 0.056 0.000 1.111 177 T CA -0.079 62.055 62.100 0.057 0.000 1.118 177 T CB -0.182 68.721 68.868 0.058 0.000 0.909 177 T HN -0.201 nan 8.240 nan 0.000 0.501 178 V N 3.579 123.529 119.914 0.060 0.000 2.529 178 V HA 0.189 4.310 4.120 0.003 0.000 0.292 178 V C 1.917 178.040 176.094 0.050 0.000 1.028 178 V CA 0.751 63.086 62.300 0.058 0.000 1.074 178 V CB 0.772 32.629 31.823 0.057 0.000 0.958 178 V HN 0.737 nan 8.190 nan 0.000 0.481 179 T N 1.589 116.174 114.554 0.052 0.000 3.034 179 T HA 0.240 4.592 4.350 0.003 0.000 0.248 179 T C 0.481 175.208 174.700 0.045 0.000 1.040 179 T CA 0.058 62.186 62.100 0.046 0.000 1.107 179 T CB 0.279 69.174 68.868 0.046 0.000 0.932 179 T HN 0.550 nan 8.240 nan 0.000 0.474 180 K N 1.147 121.589 120.400 0.069 0.000 2.482 180 K HA 0.522 4.843 4.320 0.003 0.000 0.251 180 K C -2.003 174.645 176.600 0.079 0.000 0.936 180 K CA -0.751 55.572 56.287 0.061 0.000 0.791 180 K CB 2.252 34.859 32.500 0.179 0.000 1.213 180 K HN -0.020 nan 8.250 nan 0.000 0.428 181 D N 1.910 122.260 120.400 -0.084 0.000 2.391 181 D HA 0.341 4.983 4.640 0.003 0.000 0.245 181 D C -1.421 174.772 176.300 -0.179 0.000 1.069 181 D CA -0.254 53.723 54.000 -0.039 0.000 0.831 181 D CB 0.905 41.668 40.800 -0.062 0.000 1.204 181 D HN 0.349 nan 8.370 nan 0.000 0.503 182 Y N 1.932 122.241 120.300 0.015 0.000 2.425 182 Y HA 0.494 5.046 4.550 0.003 0.000 0.344 182 Y C 0.119 176.053 175.900 0.057 0.000 0.969 182 Y CA -0.944 57.188 58.100 0.052 0.000 1.052 182 Y CB 1.899 40.326 38.460 -0.055 0.000 1.215 182 Y HN 0.171 nan 8.280 nan 0.000 0.451 183 I N 4.928 125.666 120.570 0.280 0.000 2.339 183 I HA 0.342 4.513 4.170 0.003 0.000 0.290 183 I C -1.022 175.235 176.117 0.234 0.000 0.994 183 I CA -0.538 60.882 61.300 0.199 0.000 1.191 183 I CB 0.968 39.088 38.000 0.200 0.000 1.343 183 I HN 0.340 nan 8.210 nan 0.000 0.458 184 L N 7.092 128.389 121.223 0.123 0.000 2.342 184 L HA 0.559 4.900 4.340 0.003 0.000 0.276 184 L C -0.629 176.210 176.870 -0.052 0.000 0.997 184 L CA -0.508 54.392 54.840 0.100 0.000 0.838 184 L CB 1.218 43.328 42.059 0.084 0.000 1.224 184 L HN 0.567 nan 8.230 nan 0.000 0.416 185 M N 5.186 124.726 119.600 -0.100 0.000 2.129 185 M HA 0.482 4.963 4.480 0.003 0.000 0.348 185 M C -0.685 175.401 176.300 -0.357 0.000 1.116 185 M CA -0.377 54.749 55.300 -0.290 0.000 1.022 185 M CB 1.775 34.212 32.600 -0.271 0.000 1.599 185 M HN 0.442 nan 8.290 nan 0.000 0.449 186 L N 2.431 123.372 121.223 -0.471 0.000 2.282 186 L HA 0.583 4.925 4.340 0.003 0.000 0.288 186 L C -0.069 176.474 176.870 -0.544 0.000 1.033 186 L CA -0.308 54.237 54.840 -0.491 0.000 0.807 186 L CB 1.458 43.099 42.059 -0.697 0.000 1.209 186 L HN 0.668 nan 8.230 nan 0.000 0.423 187 S N 1.139 116.622 115.700 -0.361 0.000 2.569 187 S HA 0.545 5.016 4.470 0.003 0.000 0.280 187 S C -1.466 173.030 174.600 -0.174 0.000 1.111 187 S CA -0.907 57.063 58.200 -0.384 0.000 0.887 187 S CB 2.196 65.104 63.200 -0.486 0.000 1.095 187 S HN 0.515 nan 8.310 nan 0.000 0.476 188 D N 0.932 121.134 120.400 -0.331 0.000 2.649 188 D HA 0.427 5.068 4.640 0.003 0.000 0.249 188 D C -1.432 174.762 176.300 -0.175 0.000 1.112 188 D CA -0.249 53.651 54.000 -0.167 0.000 0.850 188 D CB 1.356 41.936 40.800 -0.367 0.000 1.399 188 D HN 0.371 nan 8.370 nan 0.000 0.503 189 W N 0.646 121.925 121.300 -0.036 0.000 2.761 189 W HA 0.483 5.145 4.660 0.002 0.000 0.340 189 W C -0.493 176.010 176.519 -0.027 0.000 1.072 189 W CA -0.982 56.315 57.345 -0.080 0.000 1.215 189 W CB 1.450 30.741 29.460 -0.281 0.000 1.420 189 W HN -0.023 nan 8.180 nan 0.000 0.519 190 V N 2.768 122.815 119.914 0.222 0.000 2.294 190 V HA 0.074 4.195 4.120 0.003 0.000 0.272 190 V C 0.995 177.330 176.094 0.402 0.000 1.027 190 V CA -0.274 62.103 62.300 0.129 0.000 0.823 190 V CB 0.712 32.498 31.823 -0.062 0.000 1.030 190 V HN 0.796 nan 8.190 nan 0.000 0.457 191 S N 3.094 118.996 115.700 0.337 0.000 2.442 191 S HA -0.166 4.305 4.470 0.003 0.000 0.236 191 S C 2.084 176.653 174.600 -0.052 0.000 1.007 191 S CA 1.348 59.683 58.200 0.225 0.000 0.965 191 S CB -0.313 63.029 63.200 0.235 0.000 0.773 191 S HN 0.942 nan 8.310 nan 0.000 0.504 192 S N 0.093 115.710 115.700 -0.139 0.000 2.442 192 S HA -0.058 4.413 4.470 0.003 0.000 0.236 192 S C 1.063 175.359 174.600 -0.507 0.000 1.007 192 S CA 0.556 58.521 58.200 -0.392 0.000 0.965 192 S CB -0.965 61.893 63.200 -0.571 0.000 0.773 192 S HN 0.857 nan 8.310 nan 0.000 0.504 193 W N 0.904 122.162 121.300 -0.070 0.000 3.239 193 W HA 0.664 5.325 4.660 0.002 0.000 0.348 193 W C 2.227 178.570 176.519 -0.295 0.000 1.183 193 W CA -0.391 56.898 57.345 -0.094 0.000 1.819 193 W CB 0.000 29.470 29.460 0.017 0.000 1.091 193 W HN 0.330 nan 8.180 nan 0.000 0.629 194 A N 1.365 123.897 122.820 -0.481 0.000 1.903 194 A HA -0.228 4.094 4.320 0.003 0.000 0.219 194 A C 1.594 178.838 177.584 -0.567 0.000 1.191 194 A CA 1.668 52.944 52.037 -1.268 0.000 0.638 194 A CB -0.490 17.842 19.000 -1.114 0.000 0.823 194 A HN 0.270 nan 8.150 nan 0.000 0.451 195 N N -0.434 118.109 118.700 -0.261 0.000 2.458 195 N HA 0.183 4.925 4.740 0.003 0.000 0.274 195 N C -0.875 174.619 175.510 -0.026 0.000 1.242 195 N CA 0.095 53.090 53.050 -0.092 0.000 0.904 195 N CB 0.638 39.080 38.487 -0.074 0.000 1.206 195 N HN 0.431 nan 8.380 nan 0.000 0.510 196 K N 1.478 121.883 120.400 0.008 0.000 2.954 196 K HA 0.261 4.582 4.320 0.003 0.000 0.171 196 K C -2.608 174.018 176.600 0.043 0.000 1.079 196 K CA -1.316 55.023 56.287 0.088 0.000 0.908 196 K CB 1.613 34.286 32.500 0.290 0.000 1.142 196 K HN 0.048 nan 8.250 nan 0.000 0.613 197 P HA -0.015 nan 4.420 nan 0.000 0.269 197 P C 0.727 178.074 177.300 0.079 0.000 1.209 197 P CA 0.794 63.861 63.100 -0.055 0.000 0.776 197 P CB 1.026 32.545 31.700 -0.301 0.000 0.876 198 G N 1.036 109.948 108.800 0.187 0.000 2.179 198 G HA2 -0.210 3.752 3.960 0.003 0.000 0.260 198 G HA3 -0.210 3.752 3.960 0.003 0.000 0.260 198 G C -0.141 174.762 174.900 0.005 0.000 0.977 198 G CA 0.012 45.179 45.100 0.112 0.000 0.641 198 G HN 0.617 nan 8.290 nan 0.000 0.533 199 E N -0.964 119.190 120.200 -0.076 0.000 2.343 199 E HA 0.624 4.975 4.350 0.003 0.000 0.270 199 E C 0.268 176.427 176.600 -0.734 0.000 0.895 199 E CA -0.286 55.899 56.400 -0.357 0.000 0.767 199 E CB 2.255 31.805 29.700 -0.250 0.000 1.248 199 E HN 1.517 nan 8.360 nan 0.000 0.440 200 G N -0.512 107.472 108.800 -1.360 0.000 2.497 200 G HA2 0.301 4.263 3.960 0.003 0.000 0.686 200 G HA3 0.301 4.263 3.960 0.003 0.000 0.686 200 G C 0.260 174.758 174.900 -0.670 0.000 1.288 200 G CA -0.048 43.986 45.100 -1.776 0.000 0.899 200 G HN 1.199 nan 8.290 nan 0.000 0.608 201 G N -1.185 107.384 108.800 -0.385 0.000 2.248 201 G HA2 0.260 4.221 3.960 0.003 0.000 0.252 201 G HA3 0.260 4.221 3.960 0.003 0.000 0.252 201 G C 0.265 175.150 174.900 -0.025 0.000 1.085 201 G CA 0.847 45.894 45.100 -0.089 0.000 0.845 201 G HN 2.292 nan 8.290 nan 0.000 0.494 202 I N -3.420 117.165 120.570 0.025 0.000 2.892 202 I HA 0.828 5.000 4.170 0.003 0.000 0.306 202 I C -2.410 173.791 176.117 0.140 0.000 1.078 202 I CA -3.435 57.905 61.300 0.067 0.000 1.032 202 I CB 1.755 39.779 38.000 0.039 0.000 1.229 202 I HN -0.114 nan 8.210 nan 0.000 0.435 203 P HA 0.160 nan 4.420 nan 0.000 0.264 203 P C 0.721 178.108 177.300 0.145 0.000 1.183 203 P CA 1.286 64.463 63.100 0.129 0.000 0.763 203 P CB 0.574 32.332 31.700 0.096 0.000 0.807 204 G N 1.745 110.633 108.800 0.147 0.000 2.232 204 G HA2 -0.196 3.766 3.960 0.003 0.000 0.226 204 G HA3 -0.196 3.766 3.960 0.003 0.000 0.226 204 G C 0.047 175.034 174.900 0.145 0.000 0.996 204 G CA -0.295 44.885 45.100 0.134 0.000 0.626 204 G HN 0.527 nan 8.290 nan 0.000 0.509 205 D N 0.429 120.938 120.400 0.182 0.000 2.506 205 D HA 0.371 5.013 4.640 0.003 0.000 0.234 205 D C 0.466 176.837 176.300 0.118 0.000 1.143 205 D CA 0.560 54.648 54.000 0.145 0.000 0.871 205 D CB 1.418 42.283 40.800 0.110 0.000 1.190 205 D HN 0.268 nan 8.370 nan 0.000 0.459 206 V N 4.218 124.163 119.914 0.051 0.000 2.326 206 V HA 0.228 4.349 4.120 0.003 0.000 0.281 206 V C -0.049 176.103 176.094 0.096 0.000 1.015 206 V CA -0.729 61.648 62.300 0.129 0.000 0.823 206 V CB 0.220 32.102 31.823 0.099 0.000 1.009 206 V HN 0.327 nan 8.190 nan 0.000 0.436 207 F N 4.328 124.406 119.950 0.212 0.000 2.484 207 F HA 0.297 4.825 4.527 0.002 0.000 0.360 207 F C 1.072 176.950 175.800 0.129 0.000 1.101 207 F CA 0.191 58.286 58.000 0.158 0.000 1.251 207 F CB 1.029 40.140 39.000 0.185 0.000 1.132 207 F HN 0.729 nan 8.300 nan 0.000 0.570 208 D N -0.075 120.389 120.400 0.106 0.000 2.460 208 D HA 0.069 4.711 4.640 0.003 0.000 0.263 208 D C -0.799 175.282 176.300 -0.366 0.000 1.209 208 D CA 0.023 54.022 54.000 -0.002 0.000 0.818 208 D CB -0.366 40.464 40.800 0.049 0.000 1.239 208 D HN 0.335 nan 8.370 nan 0.000 0.530 209 Y N -0.203 119.878 120.300 -0.366 0.000 2.477 209 Y HA 0.593 5.144 4.550 0.002 0.000 0.347 209 Y C -1.204 174.368 175.900 -0.546 0.000 0.981 209 Y CA -1.097 56.832 58.100 -0.286 0.000 1.033 209 Y CB 2.036 40.443 38.460 -0.088 0.000 1.245 209 Y HN -0.258 nan 8.280 nan 0.000 0.455 210 Y N 0.319 120.850 120.300 0.385 0.000 2.433 210 Y HA 0.598 5.149 4.550 0.002 0.000 0.337 210 Y C -0.216 175.857 175.900 0.288 0.000 1.026 210 Y CA -1.199 57.075 58.100 0.290 0.000 1.037 210 Y CB 2.343 40.882 38.460 0.131 0.000 1.245 210 Y HN 0.544 nan 8.280 nan 0.000 0.443 211 T N 0.194 114.994 114.554 0.411 0.000 2.906 211 T HA 0.812 5.164 4.350 0.003 0.000 0.295 211 T C -0.946 173.897 174.700 0.238 0.000 1.061 211 T CA -0.781 61.532 62.100 0.355 0.000 1.000 211 T CB 1.572 70.706 68.868 0.444 0.000 1.103 211 T HN 0.462 nan 8.240 nan 0.000 0.486 212 I N 2.642 123.381 120.570 0.282 0.000 2.339 212 I HA 0.334 4.506 4.170 0.003 0.000 0.290 212 I C -0.167 176.087 176.117 0.228 0.000 0.994 212 I CA -0.854 60.588 61.300 0.236 0.000 1.191 212 I CB 0.936 39.163 38.000 0.378 0.000 1.343 212 I HN 0.715 nan 8.210 nan 0.000 0.458 213 N N 5.448 124.191 118.700 0.072 0.000 2.716 213 N HA -0.271 4.470 4.740 0.003 0.000 0.250 213 N C 0.679 176.267 175.510 0.131 0.000 1.033 213 N CA 1.094 54.107 53.050 -0.061 0.000 0.727 213 N CB -0.809 37.309 38.487 -0.616 0.000 0.950 213 N HN 1.005 nan 8.380 nan 0.000 0.541 214 A N -2.871 120.176 122.820 0.379 0.000 2.899 214 A HA -0.287 4.035 4.320 0.003 0.000 0.257 214 A C 0.167 177.870 177.584 0.199 0.000 1.335 214 A CA 1.667 53.917 52.037 0.354 0.000 0.924 214 A CB -0.824 18.319 19.000 0.238 0.000 1.105 214 A HN 0.318 nan 8.150 nan 0.000 0.765 215 K N 0.289 120.877 120.400 0.314 0.000 2.371 215 K HA 0.694 5.015 4.320 0.003 0.000 0.251 215 K C -0.343 176.417 176.600 0.267 0.000 0.934 215 K CA -0.310 56.122 56.287 0.242 0.000 0.798 215 K CB 1.946 34.592 32.500 0.243 0.000 1.204 215 K HN 0.279 nan 8.250 nan 0.000 0.427 216 S N 1.318 117.141 115.700 0.206 0.000 2.617 216 S HA 0.382 4.854 4.470 0.003 0.000 0.283 216 S C -0.163 174.608 174.600 0.284 0.000 1.189 216 S CA -0.739 57.630 58.200 0.282 0.000 1.036 216 S CB 0.563 63.941 63.200 0.296 0.000 1.014 216 S HN 0.477 nan 8.310 nan 0.000 0.522 217 F N 4.459 124.534 119.950 0.209 0.000 2.602 217 F HA 0.197 4.726 4.527 0.002 0.000 0.367 217 F C -1.535 174.356 175.800 0.151 0.000 1.126 217 F CA -1.418 56.699 58.000 0.195 0.000 1.321 217 F CB 0.772 39.846 39.000 0.123 0.000 1.094 217 F HN 0.348 nan 8.300 nan 0.000 0.594 218 P HA 0.042 nan 4.420 nan 0.000 0.256 218 P C -0.296 176.892 177.300 -0.187 0.000 1.384 218 P CA 0.562 63.054 63.100 -1.012 0.000 0.879 218 P CB 0.062 31.261 31.700 -0.835 0.000 1.403 219 E N -0.267 119.878 120.200 -0.092 0.000 2.463 219 E HA 0.040 4.391 4.350 0.003 0.000 0.193 219 E C 0.767 177.230 176.600 -0.229 0.000 1.041 219 E CA 0.013 56.328 56.400 -0.141 0.000 0.879 219 E CB 0.146 29.778 29.700 -0.113 0.000 0.997 219 E HN 0.341 nan 8.360 nan 0.000 0.478 220 T N -0.941 113.594 114.554 -0.031 0.000 2.689 220 T HA 0.152 4.504 4.350 0.003 0.000 0.308 220 T C 0.430 174.911 174.700 -0.365 0.000 1.021 220 T CA -0.604 61.423 62.100 -0.121 0.000 0.973 220 T CB 0.893 70.042 68.868 0.469 0.000 1.113 220 T HN -0.205 nan 8.240 nan 0.000 0.522 221 Q N 1.150 120.787 119.800 -0.271 0.000 2.365 221 Q HA 0.464 4.805 4.340 0.003 0.000 0.269 221 Q C -2.618 173.596 176.000 0.356 0.000 1.061 221 Q CA -2.421 53.248 55.803 -0.223 0.000 0.816 221 Q CB 2.023 30.576 28.738 -0.308 0.000 1.325 221 Q HN 0.531 nan 8.270 nan 0.000 0.446 222 P HA 0.222 nan 4.420 nan 0.000 0.274 222 P C -0.294 177.319 177.300 0.520 0.000 1.231 222 P CA -0.151 63.285 63.100 0.559 0.000 0.790 222 P CB 0.880 32.884 31.700 0.507 0.000 0.951 223 I N 3.076 123.830 120.570 0.306 0.000 2.312 223 I HA 0.231 4.403 4.170 0.003 0.000 0.291 223 I C 1.120 177.286 176.117 0.081 0.000 1.031 223 I CA -0.299 61.054 61.300 0.087 0.000 1.293 223 I CB 0.385 38.167 38.000 -0.363 0.000 1.403 223 I HN 0.102 nan 8.210 nan 0.000 0.484 224 R N 6.219 126.797 120.500 0.129 0.000 2.255 224 R HA 0.640 4.982 4.340 0.003 0.000 0.326 224 R C -0.674 175.622 176.300 -0.007 0.000 0.986 224 R CA -0.534 55.572 56.100 0.010 0.000 0.847 224 R CB 1.839 32.053 30.300 -0.142 0.000 1.111 224 R HN 0.546 nan 8.270 nan 0.000 0.452 225 V N -0.554 119.297 119.914 -0.106 0.000 3.167 225 V HA 0.715 4.836 4.120 0.003 0.000 0.310 225 V C -1.030 174.957 176.094 -0.177 0.000 1.207 225 V CA -1.104 61.087 62.300 -0.181 0.000 1.059 225 V CB 2.314 33.909 31.823 -0.381 0.000 1.079 225 V HN 0.822 nan 8.190 nan 0.000 0.446 226 K N 0.230 120.554 120.400 -0.128 0.000 2.480 226 K HA 0.579 4.900 4.320 0.003 0.000 0.258 226 K C -0.935 175.714 176.600 0.082 0.000 0.990 226 K CA -0.985 55.313 56.287 0.018 0.000 0.857 226 K CB 2.523 35.059 32.500 0.060 0.000 1.384 226 K HN 0.730 nan 8.250 nan 0.000 0.446 227 K N -0.013 120.552 120.400 0.275 0.000 2.448 227 K HA 0.095 4.417 4.320 0.003 0.000 0.278 227 K C 0.583 177.281 176.600 0.163 0.000 1.009 227 K CA 1.749 58.221 56.287 0.309 0.000 0.995 227 K CB 0.030 32.691 32.500 0.267 0.000 0.917 227 K HN 0.900 nan 8.250 nan 0.000 0.481 228 G N 3.034 111.923 108.800 0.148 0.000 2.254 228 G HA2 -0.208 3.754 3.960 0.003 0.000 0.225 228 G HA3 -0.208 3.754 3.960 0.003 0.000 0.225 228 G C -0.105 174.837 174.900 0.071 0.000 1.003 228 G CA 0.006 45.163 45.100 0.095 0.000 0.622 228 G HN 0.701 nan 8.290 nan 0.000 0.507 229 D N 0.268 120.702 120.400 0.056 0.000 2.400 229 D HA 0.436 5.078 4.640 0.003 0.000 0.238 229 D C 0.280 176.601 176.300 0.036 0.000 1.157 229 D CA 0.586 54.605 54.000 0.031 0.000 0.889 229 D CB 1.624 42.417 40.800 -0.012 0.000 1.199 229 D HN 0.246 nan 8.370 nan 0.000 0.436 230 V N 3.701 123.639 119.914 0.039 0.000 2.482 230 V HA 0.299 4.420 4.120 0.003 0.000 0.295 230 V C 0.239 176.362 176.094 0.048 0.000 1.026 230 V CA -0.792 61.533 62.300 0.041 0.000 0.856 230 V CB 1.294 33.148 31.823 0.052 0.000 1.001 230 V HN 0.353 nan 8.190 nan 0.000 0.424 231 I N 1.989 122.576 120.570 0.028 0.000 2.498 231 I HA 0.749 4.921 4.170 0.003 0.000 0.301 231 I C -0.200 175.956 176.117 0.064 0.000 0.984 231 I CA -0.764 60.577 61.300 0.067 0.000 1.204 231 I CB 1.508 39.516 38.000 0.014 0.000 1.362 231 I HN 0.617 nan 8.210 nan 0.000 0.471 232 R N 6.415 126.983 120.500 0.113 0.000 2.360 232 R HA 0.573 4.914 4.340 0.003 0.000 0.318 232 R C -1.670 174.694 176.300 0.107 0.000 0.950 232 R CA -0.649 55.503 56.100 0.086 0.000 0.837 232 R CB 1.212 31.547 30.300 0.059 0.000 1.165 232 R HN 0.806 nan 8.270 nan 0.000 0.458 233 L N 5.825 127.082 121.223 0.056 0.000 2.255 233 L HA 0.465 4.807 4.340 0.003 0.000 0.289 233 L C 0.212 177.110 176.870 0.048 0.000 1.046 233 L CA -0.560 54.303 54.840 0.038 0.000 0.816 233 L CB 1.263 43.301 42.059 -0.035 0.000 1.197 233 L HN 0.499 nan 8.230 nan 0.000 0.427 234 R N 5.009 125.539 120.500 0.051 0.000 2.296 234 R HA 0.423 4.765 4.340 0.003 0.000 0.327 234 R C -0.832 175.471 176.300 0.004 0.000 1.137 234 R CA -0.381 55.733 56.100 0.023 0.000 1.020 234 R CB 0.465 30.766 30.300 0.002 0.000 1.110 234 R HN 0.541 nan 8.270 nan 0.000 0.499 235 L N 5.216 126.444 121.223 0.009 0.000 2.290 235 L HA 0.439 4.780 4.340 0.003 0.000 0.284 235 L C 0.065 176.868 176.870 -0.112 0.000 1.078 235 L CA -0.356 54.468 54.840 -0.027 0.000 0.815 235 L CB 0.794 42.873 42.059 0.034 0.000 1.162 235 L HN 0.460 nan 8.230 nan 0.000 0.435 236 I N 2.371 122.799 120.570 -0.238 0.000 2.418 236 I HA 0.277 4.449 4.170 0.003 0.000 0.287 236 I C 0.705 176.486 176.117 -0.561 0.000 1.008 236 I CA -0.408 60.609 61.300 -0.470 0.000 1.104 236 I CB 1.894 39.535 38.000 -0.598 0.000 1.264 236 I HN 0.651 nan 8.210 nan 0.000 0.438 237 G N 4.389 112.862 108.800 -0.544 0.000 2.985 237 G HA2 0.365 4.327 3.960 0.003 0.000 0.282 237 G HA3 0.365 4.327 3.960 0.003 0.000 0.282 237 G C 0.793 175.288 174.900 -0.675 0.000 0.791 237 G CA -0.105 44.745 45.100 -0.416 0.000 1.934 237 G HN 0.840 nan 8.290 nan 0.000 0.563 238 A N 1.657 123.960 122.820 -0.861 0.000 2.208 238 A HA 0.493 4.814 4.320 0.003 0.000 0.209 238 A C 1.586 178.809 177.584 -0.602 0.000 1.161 238 A CA 0.782 52.205 52.037 -1.022 0.000 0.782 238 A CB 0.150 18.318 19.000 -1.387 0.000 0.816 238 A HN 0.704 nan 8.150 nan 0.000 0.477 239 G N -1.223 107.336 108.800 -0.402 0.000 2.532 239 G HA2 0.345 4.306 3.960 0.003 0.000 0.291 239 G HA3 0.345 4.306 3.960 0.003 0.000 0.291 239 G C 0.085 174.910 174.900 -0.126 0.000 1.349 239 G CA 0.372 45.323 45.100 -0.249 0.000 1.038 239 G HN 0.153 nan 8.290 nan 0.000 0.518 240 D N -2.319 118.012 120.400 -0.115 0.000 2.346 240 D HA 0.084 4.725 4.640 0.003 0.000 0.206 240 D C 0.638 176.954 176.300 0.027 0.000 1.001 240 D CA 0.292 54.272 54.000 -0.033 0.000 0.871 240 D CB 0.109 40.913 40.800 0.007 0.000 0.943 240 D HN 0.425 nan 8.370 nan 0.000 0.518 241 H N -0.833 118.059 119.070 -0.297 0.000 2.525 241 H HA 0.403 4.961 4.556 0.002 0.000 0.340 241 H C -0.388 174.674 175.328 -0.443 0.000 1.168 241 H CA -1.380 54.454 56.048 -0.357 0.000 1.247 241 H CB 1.842 31.375 29.762 -0.381 0.000 1.568 241 H HN -0.241 nan 8.280 nan 0.000 0.536 242 V N 2.981 122.767 119.914 -0.213 0.000 2.686 242 V HA 0.022 4.144 4.120 0.003 0.000 0.295 242 V C 0.262 176.165 176.094 -0.318 0.000 1.055 242 V CA 0.003 62.187 62.300 -0.194 0.000 1.050 242 V CB 0.499 32.262 31.823 -0.099 0.000 0.984 242 V HN 0.685 nan 8.190 nan 0.000 0.482 243 H N 2.394 121.518 119.070 0.090 0.000 2.622 243 H HA 0.691 5.249 4.556 0.003 0.000 0.363 243 H C -0.293 175.065 175.328 0.049 0.000 1.151 243 H CA -0.664 55.454 56.048 0.116 0.000 1.184 243 H CB 2.191 32.003 29.762 0.083 0.000 1.643 243 H HN 0.673 nan 8.280 nan 0.000 0.531 244 A N 3.832 126.749 122.820 0.161 0.000 2.536 244 A HA 0.308 4.629 4.320 0.003 0.000 0.329 244 A C -0.377 177.255 177.584 0.080 0.000 1.321 244 A CA -0.614 51.465 52.037 0.071 0.000 0.804 244 A CB -0.284 18.731 19.000 0.025 0.000 1.126 244 A HN 0.392 nan 8.150 nan 0.000 0.480 245 I N 3.004 123.607 120.570 0.056 0.000 2.379 245 I HA 0.162 4.333 4.170 0.003 0.000 0.290 245 I C 0.176 176.316 176.117 0.038 0.000 1.063 245 I CA 0.150 61.470 61.300 0.034 0.000 1.351 245 I CB 0.032 38.042 38.000 0.016 0.000 1.410 245 I HN 0.684 nan 8.210 nan 0.000 0.505 246 H N 5.160 124.153 119.070 -0.128 0.000 2.505 246 H HA 0.528 5.085 4.556 0.003 0.000 0.338 246 H C -0.940 174.367 175.328 -0.036 0.000 1.057 246 H CA -0.341 55.644 56.048 -0.107 0.000 1.202 246 H CB 1.271 30.962 29.762 -0.118 0.000 1.466 246 H HN 0.516 nan 8.280 nan 0.000 0.499 247 T N 5.697 120.013 114.554 -0.396 0.000 2.770 247 T HA 0.224 4.575 4.350 0.003 0.000 0.283 247 T C -0.285 174.239 174.700 -0.294 0.000 0.988 247 T CA -0.666 61.276 62.100 -0.263 0.000 0.957 247 T CB 0.183 68.973 68.868 -0.129 0.000 0.930 247 T HN 0.617 nan 8.240 nan 0.000 0.443 248 H N 1.078 119.988 119.070 -0.267 0.000 2.707 248 H HA 0.332 4.889 4.556 0.002 0.000 0.359 248 H C 1.501 176.715 175.328 -0.191 0.000 1.113 248 H CA 0.555 56.563 56.048 -0.067 0.000 1.422 248 H CB 0.756 30.689 29.762 0.286 0.000 1.443 248 H HN 1.041 nan 8.280 nan 0.000 0.591 249 G N 1.797 110.373 108.800 -0.374 0.000 2.189 249 G HA2 -0.235 3.726 3.960 0.003 0.000 0.267 249 G HA3 -0.235 3.726 3.960 0.003 0.000 0.267 249 G C 0.013 174.233 174.900 -1.132 0.000 0.975 249 G CA 0.290 44.654 45.100 -1.227 0.000 0.644 249 G HN 0.806 nan 8.290 nan 0.000 0.537 250 H N -1.296 117.506 119.070 -0.447 0.000 2.985 250 H HA 0.488 5.046 4.556 0.002 0.000 0.360 250 H C -0.372 174.853 175.328 -0.172 0.000 1.221 250 H CA -0.859 55.017 56.048 -0.286 0.000 1.121 250 H CB 1.613 31.226 29.762 -0.249 0.000 1.854 250 H HN 0.108 nan 8.280 nan 0.000 0.551 251 I N 1.597 122.169 120.570 0.003 0.000 2.325 251 I HA 0.063 4.235 4.170 0.003 0.000 0.291 251 I C 0.309 176.429 176.117 0.006 0.000 1.019 251 I CA -0.127 61.168 61.300 -0.009 0.000 1.302 251 I CB 0.961 38.951 38.000 -0.016 0.000 1.401 251 I HN 0.269 nan 8.210 nan 0.000 0.485 252 S N 6.350 122.047 115.700 -0.006 0.000 2.448 252 S HA 0.186 4.658 4.470 0.003 0.000 0.279 252 S C -0.140 174.459 174.600 -0.002 0.000 1.195 252 S CA -0.582 57.613 58.200 -0.009 0.000 1.051 252 S CB 0.312 63.501 63.200 -0.019 0.000 0.948 252 S HN 0.487 nan 8.310 nan 0.000 0.493 253 Q N 2.791 122.599 119.800 0.013 0.000 2.430 253 Q HA 0.345 4.687 4.340 0.003 0.000 0.245 253 Q C -0.677 175.349 176.000 0.044 0.000 1.021 253 Q CA -0.154 55.663 55.803 0.022 0.000 0.867 253 Q CB 0.677 29.434 28.738 0.032 0.000 1.210 253 Q HN 0.630 nan 8.270 nan 0.000 0.487 254 I N 1.920 122.507 120.570 0.029 0.000 2.471 254 I HA 0.013 4.185 4.170 0.003 0.000 0.294 254 I C 0.881 177.050 176.117 0.088 0.000 1.123 254 I CA 0.179 61.517 61.300 0.064 0.000 1.336 254 I CB 0.631 38.629 38.000 -0.004 0.000 1.430 254 I HN 0.708 nan 8.210 nan 0.000 0.533 255 A N 6.572 129.479 122.820 0.145 0.000 2.167 255 A HA 0.396 4.717 4.320 0.003 0.000 0.208 255 A C 0.353 177.820 177.584 -0.195 0.000 1.198 255 A CA 0.371 52.416 52.037 0.014 0.000 0.863 255 A CB 0.340 19.398 19.000 0.096 0.000 0.904 255 A HN 0.521 nan 8.150 nan 0.000 0.484 256 F N -0.359 119.674 119.950 0.138 0.000 2.569 256 F HA 0.501 5.029 4.527 0.002 0.000 0.312 256 F C -0.148 175.737 175.800 0.143 0.000 1.109 256 F CA -0.782 57.295 58.000 0.128 0.000 0.919 256 F CB 2.032 41.082 39.000 0.082 0.000 1.211 256 F HN -0.084 nan 8.300 nan 0.000 0.446 257 K N 2.224 122.773 120.400 0.248 0.000 2.376 257 K HA 0.334 4.656 4.320 0.003 0.000 0.257 257 K C -0.879 175.775 176.600 0.090 0.000 0.939 257 K CA -0.458 55.828 56.287 -0.002 0.000 0.809 257 K CB 1.119 33.617 32.500 -0.003 0.000 1.121 257 K HN 0.681 nan 8.250 nan 0.000 0.425 258 D N 3.334 123.713 120.400 -0.035 0.000 2.751 258 D HA -0.211 4.431 4.640 0.003 0.000 0.233 258 D C 0.740 177.145 176.300 0.174 0.000 1.149 258 D CA 1.946 56.014 54.000 0.113 0.000 0.682 258 D CB -1.204 39.721 40.800 0.207 0.000 1.068 258 D HN 1.065 nan 8.370 nan 0.000 0.429 259 G N -1.714 107.149 108.800 0.105 0.000 2.268 259 G HA2 -0.333 3.628 3.960 0.003 0.000 0.240 259 G HA3 -0.333 3.628 3.960 0.003 0.000 0.240 259 G C 0.243 175.161 174.900 0.030 0.000 1.010 259 G CA 0.072 45.160 45.100 -0.019 0.000 0.618 259 G HN 0.381 nan 8.290 nan 0.000 0.516 260 F N 3.643 123.737 119.950 0.240 0.000 2.404 260 F HA 0.513 5.042 4.527 0.003 0.000 0.345 260 F C -1.503 174.401 175.800 0.174 0.000 1.110 260 F CA -2.226 55.903 58.000 0.216 0.000 1.130 260 F CB 1.416 40.482 39.000 0.110 0.000 1.129 260 F HN -0.139 nan 8.300 nan 0.000 0.500 261 P HA 0.074 nan 4.420 nan 0.000 0.271 261 P C -0.496 176.714 177.300 -0.151 0.000 1.220 261 P CA 0.056 62.917 63.100 -0.398 0.000 0.768 261 P CB 0.735 32.228 31.700 -0.344 0.000 0.848 262 L N 2.895 123.998 121.223 -0.201 0.000 2.439 262 L HA 0.042 4.384 4.340 0.003 0.000 0.269 262 L C 1.804 178.623 176.870 -0.085 0.000 1.179 262 L CA -0.050 54.746 54.840 -0.074 0.000 0.828 262 L CB -0.103 41.936 42.059 -0.033 0.000 1.106 262 L HN 0.310 nan 8.230 nan 0.000 0.467 263 D N 0.866 121.243 120.400 -0.039 0.000 2.133 263 D HA -0.127 4.514 4.640 0.003 0.000 0.192 263 D C 0.244 176.520 176.300 -0.040 0.000 1.001 263 D CA 1.775 55.755 54.000 -0.033 0.000 0.844 263 D CB 0.247 41.037 40.800 -0.017 0.000 0.944 263 D HN 0.251 nan 8.370 nan 0.000 0.447 264 K N -0.340 120.037 120.400 -0.038 0.000 2.468 264 K HA 0.351 4.672 4.320 0.003 0.000 0.252 264 K C -2.711 173.867 176.600 -0.037 0.000 0.932 264 K CA -1.799 54.467 56.287 -0.036 0.000 0.794 264 K CB 2.203 34.690 32.500 -0.021 0.000 1.241 264 K HN -0.167 nan 8.250 nan 0.000 0.428 265 P HA 0.115 nan 4.420 nan 0.000 0.265 265 P C -0.358 176.935 177.300 -0.012 0.000 1.193 265 P CA 0.103 63.188 63.100 -0.025 0.000 0.765 265 P CB 0.355 32.048 31.700 -0.013 0.000 0.823 266 I N 3.305 123.871 120.570 -0.007 0.000 2.352 266 I HA 0.140 4.312 4.170 0.003 0.000 0.290 266 I C 0.872 176.978 176.117 -0.018 0.000 1.036 266 I CA -0.286 61.005 61.300 -0.015 0.000 1.336 266 I CB 0.483 38.471 38.000 -0.020 0.000 1.407 266 I HN 0.135 nan 8.210 nan 0.000 0.497 267 K N 4.740 125.128 120.400 -0.020 0.000 2.172 267 K HA 0.729 5.051 4.320 0.003 0.000 0.276 267 K C 0.225 176.808 176.600 -0.029 0.000 1.013 267 K CA -0.351 55.923 56.287 -0.020 0.000 0.913 267 K CB 1.704 34.193 32.500 -0.018 0.000 1.055 267 K HN 0.857 nan 8.250 nan 0.000 0.461 268 G N 1.003 109.786 108.800 -0.028 0.000 2.435 268 G HA2 0.111 4.072 3.960 0.003 0.000 0.296 268 G HA3 0.111 4.072 3.960 0.003 0.000 0.296 268 G C -1.197 173.695 174.900 -0.013 0.000 1.240 268 G CA -0.462 44.620 45.100 -0.031 0.000 0.872 268 G HN 0.633 nan 8.290 nan 0.000 0.480 269 D N -2.046 118.358 120.400 0.007 0.000 2.490 269 D HA 0.266 4.907 4.640 0.003 0.000 0.246 269 D C 0.290 176.693 176.300 0.171 0.000 1.196 269 D CA 0.320 54.368 54.000 0.080 0.000 0.812 269 D CB 1.032 41.917 40.800 0.142 0.000 1.191 269 D HN 0.413 nan 8.370 nan 0.000 0.531 270 T N 0.499 115.083 114.554 0.049 0.000 2.879 270 T HA 0.543 4.894 4.350 0.003 0.000 0.290 270 T C -0.877 173.786 174.700 -0.062 0.000 0.993 270 T CA -0.629 61.480 62.100 0.014 0.000 0.975 270 T CB 2.381 71.196 68.868 -0.088 0.000 0.981 270 T HN -0.101 nan 8.240 nan 0.000 0.439 271 V N 4.255 124.127 119.914 -0.070 0.000 2.334 271 V HA 0.381 4.502 4.120 0.003 0.000 0.281 271 V C -0.177 175.839 176.094 -0.129 0.000 1.016 271 V CA -0.856 61.350 62.300 -0.158 0.000 0.832 271 V CB 1.148 32.864 31.823 -0.178 0.000 0.999 271 V HN 0.705 nan 8.190 nan 0.000 0.439 272 L N 6.589 127.721 121.223 -0.153 0.000 2.315 272 L HA 0.510 4.851 4.340 0.003 0.000 0.283 272 L C -0.363 176.478 176.870 -0.049 0.000 1.089 272 L CA 0.526 55.319 54.840 -0.078 0.000 0.833 272 L CB 0.514 42.530 42.059 -0.072 0.000 1.170 272 L HN 0.679 nan 8.230 nan 0.000 0.442 273 I N 4.711 125.317 120.570 0.060 0.000 2.447 273 I HA 0.646 4.817 4.170 0.003 0.000 0.287 273 I C 0.219 176.423 176.117 0.145 0.000 1.023 273 I CA -0.352 61.061 61.300 0.189 0.000 1.083 273 I CB 1.330 39.474 38.000 0.241 0.000 1.245 273 I HN 0.661 nan 8.210 nan 0.000 0.434 274 G N 6.364 115.245 108.800 0.136 0.000 2.488 274 G HA2 0.562 4.524 3.960 0.003 0.000 0.318 274 G HA3 0.562 4.524 3.960 0.003 0.000 0.318 274 G C -2.911 172.012 174.900 0.039 0.000 1.188 274 G CA -1.598 43.541 45.100 0.065 0.000 0.944 274 G HN 0.394 nan 8.290 nan 0.000 0.495 275 P HA 0.168 nan 4.420 nan 0.000 0.262 275 P C 1.031 178.360 177.300 0.048 0.000 1.182 275 P CA 1.624 64.722 63.100 -0.004 0.000 0.761 275 P CB 0.982 32.689 31.700 0.011 0.000 0.795 276 G N 2.026 110.842 108.800 0.026 0.000 2.320 276 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 276 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 276 G C 0.112 175.021 174.900 0.014 0.000 1.033 276 G CA -0.230 44.972 45.100 0.170 0.000 0.620 276 G HN 0.559 nan 8.290 nan 0.000 0.517 277 E N 0.450 120.628 120.200 -0.038 0.000 2.373 277 E HA 0.607 4.959 4.350 0.003 0.000 0.263 277 E C 0.187 176.653 176.600 -0.222 0.000 1.073 277 E CA -0.144 56.197 56.400 -0.098 0.000 0.894 277 E CB 0.550 30.212 29.700 -0.064 0.000 1.008 277 E HN 0.294 nan 8.360 nan 0.000 0.420 278 R N 1.184 121.522 120.500 -0.271 0.000 2.621 278 R HA 0.411 4.753 4.340 0.003 0.000 0.292 278 R C -1.519 174.577 176.300 -0.341 0.000 0.969 278 R CA -0.556 55.404 56.100 -0.232 0.000 0.887 278 R CB 1.004 31.220 30.300 -0.141 0.000 1.180 278 R HN 0.427 nan 8.270 nan 0.000 0.450 279 Y N 0.374 120.683 120.300 0.015 0.000 2.391 279 Y HA 0.340 4.892 4.550 0.002 0.000 0.341 279 Y C -0.616 175.322 175.900 0.064 0.000 0.965 279 Y CA -1.046 57.093 58.100 0.065 0.000 1.067 279 Y CB 2.061 40.550 38.460 0.048 0.000 1.199 279 Y HN 0.489 nan 8.280 nan 0.000 0.450 280 D N 2.462 123.031 120.400 0.283 0.000 2.274 280 D HA 0.451 5.092 4.640 0.003 0.000 0.239 280 D C -0.951 175.492 176.300 0.239 0.000 1.104 280 D CA -0.124 54.002 54.000 0.211 0.000 0.840 280 D CB 1.589 42.482 40.800 0.155 0.000 1.100 280 D HN 0.124 nan 8.370 nan 0.000 0.477 281 V N 3.639 123.639 119.914 0.145 0.000 2.384 281 V HA 0.393 4.515 4.120 0.003 0.000 0.287 281 V C 0.177 176.318 176.094 0.079 0.000 1.020 281 V CA -0.753 61.606 62.300 0.099 0.000 0.850 281 V CB 1.283 33.131 31.823 0.042 0.000 0.987 281 V HN 0.399 nan 8.190 nan 0.000 0.436 282 I N 6.038 126.660 120.570 0.087 0.000 2.336 282 I HA 0.462 4.633 4.170 0.003 0.000 0.292 282 I C -0.467 175.670 176.117 0.033 0.000 0.991 282 I CA 0.050 61.393 61.300 0.071 0.000 1.227 282 I CB 1.378 39.444 38.000 0.109 0.000 1.366 282 I HN 0.405 nan 8.210 nan 0.000 0.466 283 L N 6.584 127.809 121.223 0.004 0.000 2.349 283 L HA 0.485 4.826 4.340 0.003 0.000 0.278 283 L C -0.559 176.315 176.870 0.006 0.000 0.996 283 L CA -0.810 54.018 54.840 -0.019 0.000 0.825 283 L CB 1.255 43.243 42.059 -0.119 0.000 1.243 283 L HN 0.465 nan 8.230 nan 0.000 0.412 284 N N 4.379 123.112 118.700 0.054 0.000 2.411 284 N HA 0.233 4.975 4.740 0.003 0.000 0.259 284 N C -0.324 175.285 175.510 0.164 0.000 1.103 284 N CA -0.215 52.885 53.050 0.084 0.000 0.954 284 N CB 1.261 39.794 38.487 0.075 0.000 1.085 284 N HN 0.453 nan 8.380 nan 0.000 0.485 285 M N 2.476 122.163 119.600 0.145 0.000 3.213 285 M HA 0.052 4.534 4.480 0.003 0.000 0.275 285 M C 0.267 176.805 176.300 0.396 0.000 1.424 285 M CA -0.263 55.203 55.300 0.278 0.000 1.561 285 M CB -0.856 31.751 32.600 0.011 0.000 1.109 285 M HN 0.379 nan 8.290 nan 0.000 0.552 286 D N -0.284 120.316 120.400 0.334 0.000 2.501 286 D HA 0.063 4.705 4.640 0.003 0.000 0.224 286 D C 0.076 176.415 176.300 0.066 0.000 1.202 286 D CA -0.141 53.965 54.000 0.177 0.000 0.829 286 D CB 0.018 40.867 40.800 0.082 0.000 1.023 286 D HN 0.501 nan 8.370 nan 0.000 0.499 287 N N 0.719 119.435 118.700 0.026 0.000 2.725 287 N HA 0.204 4.946 4.740 0.003 0.000 0.248 287 N C -2.907 172.313 175.510 -0.483 0.000 1.402 287 N CA -1.396 51.522 53.050 -0.219 0.000 0.766 287 N CB 1.103 39.317 38.487 -0.455 0.000 1.223 287 N HN -0.246 nan 8.380 nan 0.000 0.515 288 P HA 0.138 nan 4.420 nan 0.000 0.261 288 P C 0.112 177.195 177.300 -0.362 0.000 1.183 288 P CA 0.633 63.170 63.100 -0.938 0.000 0.761 288 P CB 0.968 32.489 31.700 -0.298 0.000 0.785 289 G N 2.036 110.643 108.800 -0.321 0.000 2.325 289 G HA2 0.376 4.338 3.960 0.003 0.000 0.295 289 G HA3 0.376 4.338 3.960 0.003 0.000 0.295 289 G C -2.123 172.444 174.900 -0.554 0.000 1.274 289 G CA -0.784 44.007 45.100 -0.516 0.000 0.857 289 G HN 0.372 nan 8.290 nan 0.000 0.499 290 L N 0.009 120.699 121.223 -0.888 0.000 2.319 290 L HA 0.617 4.958 4.340 0.003 0.000 0.281 290 L C -1.275 175.215 176.870 -0.632 0.000 1.005 290 L CA -0.413 54.093 54.840 -0.555 0.000 0.828 290 L CB 1.549 43.299 42.059 -0.515 0.000 1.227 290 L HN 0.562 nan 8.230 nan 0.000 0.415 291 W N 3.747 125.101 121.300 0.090 0.000 2.683 291 W HA 0.538 5.200 4.660 0.002 0.000 0.329 291 W C -0.208 176.294 176.519 -0.029 0.000 1.037 291 W CA -0.859 56.532 57.345 0.077 0.000 1.232 291 W CB 1.721 31.312 29.460 0.218 0.000 1.390 291 W HN 0.168 nan 8.180 nan 0.000 0.465 292 M N 4.269 123.858 119.600 -0.018 0.000 2.228 292 M HA 0.336 4.817 4.480 0.003 0.000 0.351 292 M C -0.416 175.855 176.300 -0.047 0.000 1.233 292 M CA -0.284 54.896 55.300 -0.201 0.000 1.129 292 M CB 0.076 32.319 32.600 -0.596 0.000 1.604 292 M HN 0.365 nan 8.290 nan 0.000 0.457 293 I N 3.571 124.159 120.570 0.030 0.000 2.436 293 I HA 0.425 4.596 4.170 0.003 0.000 0.289 293 I C -0.591 175.593 176.117 0.111 0.000 1.010 293 I CA -0.564 60.755 61.300 0.033 0.000 1.098 293 I CB 1.475 39.480 38.000 0.008 0.000 1.266 293 I HN 0.841 nan 8.210 nan 0.000 0.434 294 H N 2.139 121.223 119.070 0.023 0.000 3.014 294 H HA 0.408 4.966 4.556 0.002 0.000 0.337 294 H C -1.534 173.858 175.328 0.105 0.000 1.320 294 H CA -1.069 54.999 56.048 0.032 0.000 1.128 294 H CB 1.080 30.812 29.762 -0.051 0.000 1.862 294 H HN 0.328 nan 8.280 nan 0.000 0.536 295 D N -0.026 120.471 120.400 0.162 0.000 2.390 295 D HA -0.008 4.633 4.640 0.003 0.000 0.249 295 D C 0.349 176.762 176.300 0.188 0.000 1.144 295 D CA 0.241 54.340 54.000 0.166 0.000 0.880 295 D CB 0.531 41.489 40.800 0.264 0.000 1.182 295 D HN 0.714 nan 8.370 nan 0.000 0.451 296 H N 3.080 122.167 119.070 0.028 0.000 2.539 296 H HA 0.045 4.602 4.556 0.002 0.000 0.267 296 H C 0.156 175.477 175.328 -0.012 0.000 0.982 296 H CA 0.093 56.164 56.048 0.038 0.000 1.146 296 H CB 0.411 30.129 29.762 -0.073 0.000 1.382 296 H HN 0.193 nan 8.280 nan 0.000 0.577 297 V N 1.962 121.900 119.914 0.040 0.000 2.415 297 V HA 0.027 4.148 4.120 0.003 0.000 0.267 297 V C 0.663 176.652 176.094 -0.176 0.000 1.042 297 V CA -0.258 61.949 62.300 -0.155 0.000 1.000 297 V CB 0.748 32.316 31.823 -0.425 0.000 1.015 297 V HN 0.117 nan 8.190 nan 0.000 0.478 298 D N 4.006 124.336 120.400 -0.117 0.000 2.218 298 D HA -0.134 4.508 4.640 0.003 0.000 0.204 298 D C 2.112 178.350 176.300 -0.104 0.000 0.976 298 D CA 1.909 55.852 54.000 -0.095 0.000 0.853 298 D CB -0.045 40.712 40.800 -0.072 0.000 0.939 298 D HN 0.922 nan 8.370 nan 0.000 0.481 299 T N -2.645 111.812 114.554 -0.161 0.000 3.113 299 T HA -0.073 4.279 4.350 0.003 0.000 0.263 299 T C 1.318 175.902 174.700 -0.193 0.000 1.143 299 T CA 0.662 62.694 62.100 -0.114 0.000 1.090 299 T CB -0.547 68.282 68.868 -0.066 0.000 0.922 299 T HN 0.401 nan 8.240 nan 0.000 0.521 300 H N 1.030 119.865 119.070 -0.392 0.000 2.526 300 H HA 0.180 4.738 4.556 0.002 0.000 0.274 300 H C 1.366 176.577 175.328 -0.194 0.000 0.999 300 H CA 0.534 56.180 56.048 -0.669 0.000 1.157 300 H CB 0.392 29.912 29.762 -0.402 0.000 1.407 300 H HN 0.522 nan 8.280 nan 0.000 0.568 301 T N -1.126 113.440 114.554 0.021 0.000 3.248 301 T HA 0.090 4.441 4.350 0.003 0.000 0.271 301 T C 0.554 175.297 174.700 0.072 0.000 1.005 301 T CA -0.519 61.611 62.100 0.050 0.000 0.902 301 T CB -0.122 68.725 68.868 -0.034 0.000 1.102 301 T HN 0.167 nan 8.240 nan 0.000 0.548 302 T N -0.074 114.557 114.554 0.128 0.000 2.887 302 T HA 0.612 4.963 4.350 0.003 0.000 0.288 302 T C -0.923 173.841 174.700 0.106 0.000 1.021 302 T CA -1.010 61.156 62.100 0.109 0.000 1.000 302 T CB 1.501 70.417 68.868 0.081 0.000 1.034 302 T HN 0.026 nan 8.240 nan 0.000 0.467 303 N N 1.538 120.243 118.700 0.008 0.000 2.501 303 N HA 0.520 5.262 4.740 0.003 0.000 0.245 303 N C 1.168 176.479 175.510 -0.332 0.000 0.974 303 N CA 0.567 53.502 53.050 -0.191 0.000 0.941 303 N CB 0.987 39.527 38.487 0.087 0.000 1.122 303 N HN 1.219 nan 8.380 nan 0.000 0.507 304 G N 3.523 111.890 108.800 -0.721 0.000 2.591 304 G HA2 -0.378 3.583 3.960 0.003 0.000 0.298 304 G HA3 -0.378 3.583 3.960 0.003 0.000 0.298 304 G C 0.126 174.970 174.900 -0.093 0.000 1.195 304 G CA 0.856 45.768 45.100 -0.313 0.000 0.989 304 G HN 0.618 nan 8.290 nan 0.000 0.551 305 D N 1.149 121.535 120.400 -0.022 0.000 2.342 305 D HA 0.401 5.042 4.640 0.003 0.000 0.221 305 D C 0.566 176.874 176.300 0.014 0.000 1.101 305 D CA 0.231 54.236 54.000 0.009 0.000 0.837 305 D CB 0.279 41.092 40.800 0.021 0.000 0.938 305 D HN 0.464 nan 8.370 nan 0.000 0.508 306 K N 2.030 122.437 120.400 0.011 0.000 2.183 306 K HA 0.381 4.702 4.320 0.003 0.000 0.274 306 K C -2.328 174.291 176.600 0.032 0.000 1.009 306 K CA -1.969 54.334 56.287 0.026 0.000 0.888 306 K CB 1.320 33.844 32.500 0.040 0.000 1.078 306 K HN -0.008 nan 8.250 nan 0.000 0.459 307 P HA 0.112 nan 4.420 nan 0.000 0.275 307 P C -0.948 176.378 177.300 0.042 0.000 1.266 307 P CA -0.107 63.006 63.100 0.022 0.000 0.793 307 P CB 0.372 32.073 31.700 0.002 0.000 1.074 308 D N -2.102 118.311 120.400 0.022 0.000 2.739 308 D HA -0.099 4.542 4.640 0.003 0.000 0.240 308 D C 0.596 177.023 176.300 0.212 0.000 1.114 308 D CA 1.602 55.629 54.000 0.044 0.000 0.695 308 D CB -1.817 39.024 40.800 0.068 0.000 1.078 308 D HN 0.692 nan 8.370 nan 0.000 0.434 309 G N -1.736 107.173 108.800 0.182 0.000 3.183 309 G HA2 0.853 4.814 3.960 0.003 0.000 0.247 309 G HA3 0.853 4.814 3.960 0.003 0.000 0.247 309 G C 0.659 175.724 174.900 0.276 0.000 1.211 309 G CA 0.555 45.836 45.100 0.301 0.000 0.835 309 G HN 0.985 nan 8.290 nan 0.000 0.604 310 G N -0.617 108.377 108.800 0.323 0.000 2.547 310 G HA2 -0.210 3.752 3.960 0.003 0.000 0.271 310 G HA3 -0.210 3.752 3.960 0.003 0.000 0.271 310 G C 0.136 175.235 174.900 0.331 0.000 1.209 310 G CA 0.100 45.414 45.100 0.357 0.000 0.959 310 G HN 1.081 nan 8.290 nan 0.000 0.563 311 I N 1.284 122.023 120.570 0.281 0.000 2.293 311 I HA 0.506 4.678 4.170 0.003 0.000 0.299 311 I C 0.601 176.842 176.117 0.206 0.000 1.153 311 I CA 0.518 61.961 61.300 0.239 0.000 1.302 311 I CB 0.021 38.123 38.000 0.170 0.000 1.460 311 I HN 0.576 nan 8.210 nan 0.000 0.552 312 M N 5.482 125.222 119.600 0.233 0.000 2.373 312 M HA 0.399 4.880 4.480 0.003 0.000 0.290 312 M C -1.060 175.400 176.300 0.266 0.000 1.143 312 M CA -0.064 55.298 55.300 0.103 0.000 0.949 312 M CB 2.310 34.757 32.600 -0.256 0.000 1.756 312 M HN 0.386 nan 8.290 nan 0.000 0.494 313 T N 0.884 115.565 114.554 0.212 0.000 2.645 313 T HA 0.830 5.181 4.350 0.003 0.000 0.300 313 T C -1.414 173.415 174.700 0.215 0.000 1.210 313 T CA 0.152 62.490 62.100 0.398 0.000 1.034 313 T CB 1.803 71.032 68.868 0.603 0.000 1.537 313 T HN 0.880 nan 8.240 nan 0.000 0.492 314 T N -0.127 114.665 114.554 0.396 0.000 2.907 314 T HA 0.759 5.111 4.350 0.003 0.000 0.292 314 T C -0.747 174.137 174.700 0.307 0.000 1.043 314 T CA -0.755 61.528 62.100 0.306 0.000 1.003 314 T CB 0.896 69.991 68.868 0.378 0.000 1.084 314 T HN 0.534 nan 8.240 nan 0.000 0.483 315 I N 1.896 122.615 120.570 0.247 0.000 2.315 315 I HA 0.339 4.510 4.170 0.003 0.000 0.291 315 I C 0.135 176.418 176.117 0.277 0.000 1.006 315 I CA -0.585 60.840 61.300 0.208 0.000 1.265 315 I CB 1.194 39.301 38.000 0.179 0.000 1.387 315 I HN 0.672 nan 8.210 nan 0.000 0.475 316 E N 6.206 126.528 120.200 0.203 0.000 2.129 316 E HA 0.331 4.683 4.350 0.003 0.000 0.268 316 E C -1.428 175.268 176.600 0.160 0.000 0.900 316 E CA -0.637 55.875 56.400 0.187 0.000 0.755 316 E CB 1.541 31.341 29.700 0.168 0.000 1.117 316 E HN 0.400 nan 8.360 nan 0.000 0.410 317 Y N 1.956 122.315 120.300 0.098 0.000 2.316 317 Y HA -0.011 4.541 4.550 0.002 0.000 0.331 317 Y C 1.800 177.733 175.900 0.055 0.000 1.083 317 Y CA -0.156 58.004 58.100 0.100 0.000 1.206 317 Y CB 0.948 39.494 38.460 0.143 0.000 1.195 317 Y HN 0.635 nan 8.280 nan 0.000 0.497 318 E N 0.344 120.644 120.200 0.166 0.000 2.265 318 E HA -0.216 4.135 4.350 0.003 0.000 0.196 318 E C 0.807 177.473 176.600 0.110 0.000 0.996 318 E CA 1.543 58.002 56.400 0.098 0.000 0.832 318 E CB 0.008 29.738 29.700 0.049 0.000 0.756 318 E HN 0.735 nan 8.360 nan 0.000 0.491 319 E N 0.907 121.204 120.200 0.160 0.000 2.110 319 E HA -0.170 4.181 4.350 0.003 0.000 0.193 319 E C 2.237 178.890 176.600 0.087 0.000 0.988 319 E CA 1.827 58.297 56.400 0.118 0.000 0.804 319 E CB -0.049 29.731 29.700 0.132 0.000 0.745 319 E HN 0.461 nan 8.360 nan 0.000 0.458 320 V N -3.458 116.518 119.914 0.103 0.000 3.354 320 V HA 0.373 4.494 4.120 0.003 0.000 0.258 320 V C 1.087 177.262 176.094 0.136 0.000 1.159 320 V CA 0.352 62.708 62.300 0.094 0.000 1.125 320 V CB -0.753 31.092 31.823 0.035 0.000 0.774 320 V HN 0.234 nan 8.190 nan 0.000 0.464 321 G N 1.725 110.579 108.800 0.089 0.000 2.855 321 G HA2 -0.238 3.723 3.960 0.003 0.000 0.352 321 G HA3 -0.238 3.723 3.960 0.003 0.000 0.352 321 G C 0.114 175.044 174.900 0.049 0.000 1.415 321 G CA 0.197 45.316 45.100 0.031 0.000 0.871 321 G HN 1.491 nan 8.290 nan 0.000 0.543 322 I N -3.604 116.962 120.570 -0.008 0.000 4.154 322 I HA 0.416 4.587 4.170 0.003 0.000 0.334 322 I C 0.462 176.577 176.117 -0.004 0.000 1.371 322 I CA 0.232 61.591 61.300 0.098 0.000 1.110 322 I CB 0.926 39.087 38.000 0.268 0.000 1.085 322 I HN 0.261 nan 8.210 nan 0.000 0.398 323 D N 2.839 123.044 120.400 -0.325 0.000 2.619 323 D HA 0.161 4.802 4.640 0.003 0.000 0.224 323 D C -0.512 175.402 176.300 -0.643 0.000 1.133 323 D CA 0.218 54.009 54.000 -0.348 0.000 1.017 323 D CB -0.031 40.617 40.800 -0.252 0.000 1.077 323 D HN 0.328 nan 8.370 nan 0.000 0.503 324 H N 2.305 121.252 119.070 -0.205 0.000 2.667 324 H HA 0.211 4.768 4.556 0.002 0.000 0.353 324 H C -1.701 173.319 175.328 -0.513 0.000 1.072 324 H CA -1.603 54.137 56.048 -0.514 0.000 1.214 324 H CB 2.074 31.275 29.762 -0.934 0.000 1.600 324 H HN 0.150 nan 8.280 nan 0.000 0.527 325 P HA -0.146 nan 4.420 nan 0.000 0.220 325 P C 1.251 178.514 177.300 -0.062 0.000 1.148 325 P CA 1.206 64.225 63.100 -0.134 0.000 0.803 325 P CB -0.110 31.571 31.700 -0.031 0.000 0.782 326 F N -2.740 117.290 119.950 0.132 0.000 2.710 326 F HA 0.184 4.712 4.527 0.002 0.000 0.298 326 F C 1.259 177.152 175.800 0.155 0.000 1.137 326 F CA -0.985 57.078 58.000 0.105 0.000 1.444 326 F CB -1.497 37.541 39.000 0.065 0.000 1.111 326 F HN -0.231 nan 8.300 nan 0.000 0.580 327 Y N 1.562 121.850 120.300 -0.020 0.000 2.480 327 Y HA 0.233 4.784 4.550 0.003 0.000 0.341 327 Y C 1.566 177.531 175.900 0.107 0.000 1.031 327 Y CA -0.762 57.402 58.100 0.108 0.000 1.295 327 Y CB 1.435 39.928 38.460 0.054 0.000 1.162 327 Y HN -0.039 nan 8.280 nan 0.000 0.523 328 V N 8.274 128.039 119.914 -0.247 0.000 2.453 328 V HA -0.257 3.865 4.120 0.003 0.000 0.252 328 V C 0.688 176.608 176.094 -0.290 0.000 1.068 328 V CA 1.863 63.994 62.300 -0.282 0.000 1.070 328 V CB -0.301 31.349 31.823 -0.289 0.000 0.664 328 V HN 0.891 nan 8.190 nan 0.000 0.461 329 W N 0.756 121.466 121.300 -0.983 0.000 2.926 329 W HA 0.335 4.997 4.660 0.003 0.000 0.419 329 W C 1.947 178.261 176.519 -0.341 0.000 0.993 329 W CA -0.389 56.571 57.345 -0.641 0.000 2.025 329 W CB -0.346 28.804 29.460 -0.517 0.000 1.152 329 W HN 0.449 nan 8.180 nan 0.000 0.659 330 K N -0.363 120.028 120.400 -0.016 0.000 2.209 330 K HA -0.128 4.193 4.320 0.003 0.000 0.204 330 K C 0.189 176.840 176.600 0.086 0.000 1.048 330 K CA 1.598 57.989 56.287 0.174 0.000 0.940 330 K CB -0.023 32.554 32.500 0.129 0.000 0.729 330 K HN -0.085 nan 8.250 nan 0.000 0.451 331 D N 1.005 121.429 120.400 0.040 0.000 2.559 331 D HA 0.084 4.726 4.640 0.003 0.000 0.234 331 D C -0.496 175.791 176.300 -0.021 0.000 1.226 331 D CA -0.109 53.897 54.000 0.010 0.000 0.830 331 D CB 0.479 41.279 40.800 -0.000 0.000 1.028 331 D HN 0.096 nan 8.370 nan 0.000 0.492 332 K N 1.720 122.096 120.400 -0.039 0.000 2.412 332 K HA 0.046 4.368 4.320 0.003 0.000 0.281 332 K C 0.340 176.869 176.600 -0.118 0.000 1.027 332 K CA -0.123 56.063 56.287 -0.167 0.000 0.989 332 K CB 0.858 33.132 32.500 -0.378 0.000 0.935 332 K HN -0.227 nan 8.250 nan 0.000 0.475 333 K N 4.760 125.070 120.400 -0.150 0.000 2.262 333 K HA 0.073 4.394 4.320 0.003 0.000 0.288 333 K C -0.120 176.409 176.600 -0.119 0.000 1.090 333 K CA -0.221 56.003 56.287 -0.104 0.000 0.918 333 K CB -0.245 32.183 32.500 -0.121 0.000 1.139 333 K HN 0.422 nan 8.250 nan 0.000 0.462 334 F N 3.133 122.975 119.950 -0.181 0.000 2.495 334 F HA 0.054 4.582 4.527 0.002 0.000 0.365 334 F C 0.022 175.730 175.800 -0.153 0.000 1.090 334 F CA -0.327 57.567 58.000 -0.177 0.000 1.235 334 F CB 0.688 39.628 39.000 -0.100 0.000 1.119 334 F HN 0.082 nan 8.300 nan 0.000 0.562 335 V N 8.121 127.438 119.914 -0.994 0.000 2.326 335 V HA 0.292 4.414 4.120 0.003 0.000 0.281 335 V C -2.113 173.357 176.094 -1.040 0.000 1.015 335 V CA -1.838 59.997 62.300 -0.774 0.000 0.823 335 V CB 1.023 32.522 31.823 -0.540 0.000 1.009 335 V HN 0.640 nan 8.190 nan 0.000 0.436 336 P HA 0.256 nan 4.420 nan 0.000 0.272 336 P C 0.225 177.380 177.300 -0.241 0.000 1.223 336 P CA 0.217 63.121 63.100 -0.326 0.000 0.784 336 P CB 0.398 32.080 31.700 -0.029 0.000 0.923 337 D N -0.555 119.777 120.400 -0.113 0.000 3.090 337 D HA -0.228 4.414 4.640 0.003 0.000 0.215 337 D C 0.227 176.361 176.300 -0.277 0.000 1.140 337 D CA 0.505 54.422 54.000 -0.137 0.000 0.937 337 D CB -1.840 38.866 40.800 -0.158 0.000 1.108 337 D HN 0.397 nan 8.370 nan 0.000 0.420 338 F N -0.410 119.301 119.950 -0.398 0.000 2.502 338 F HA -0.002 4.526 4.527 0.002 0.000 0.298 338 F C 1.030 176.596 175.800 -0.391 0.000 1.111 338 F CA 0.914 58.605 58.000 -0.515 0.000 1.445 338 F CB 0.080 38.707 39.000 -0.622 0.000 1.081 338 F HN 0.079 nan 8.300 nan 0.000 0.558 339 Y N -1.878 118.443 120.300 0.035 0.000 2.636 339 Y HA 0.200 4.752 4.550 0.002 0.000 0.260 339 Y C -0.268 175.696 175.900 0.106 0.000 1.177 339 Y CA -0.966 57.172 58.100 0.064 0.000 1.209 339 Y CB -0.794 37.872 38.460 0.344 0.000 1.166 339 Y HN 0.030 nan 8.280 nan 0.000 0.531 340 Y N 0.217 120.597 120.300 0.134 0.000 4.324 340 Y HA -0.357 4.195 4.550 0.002 0.000 0.224 340 Y C 1.939 177.803 175.900 -0.060 0.000 1.113 340 Y CA 0.625 58.755 58.100 0.049 0.000 1.887 340 Y CB -1.545 36.955 38.460 0.067 0.000 1.602 340 Y HN 0.454 nan 8.280 nan 0.000 0.654 341 E N 0.149 120.364 120.200 0.024 0.000 2.204 341 E HA -0.171 4.181 4.350 0.003 0.000 0.194 341 E C 1.324 177.860 176.600 -0.108 0.000 0.989 341 E CA 1.730 58.017 56.400 -0.190 0.000 0.824 341 E CB 0.030 29.416 29.700 -0.524 0.000 0.756 341 E HN 0.573 nan 8.360 nan 0.000 0.477 342 E N 1.112 121.290 120.200 -0.037 0.000 2.086 342 E HA 0.038 4.390 4.350 0.003 0.000 0.190 342 E C 2.269 178.834 176.600 -0.059 0.000 0.975 342 E CA 0.816 57.198 56.400 -0.031 0.000 0.813 342 E CB -0.244 29.450 29.700 -0.010 0.000 0.768 342 E HN 0.200 nan 8.360 nan 0.000 0.457 343 S N 1.332 117.000 115.700 -0.053 0.000 2.399 343 S HA -0.044 4.427 4.470 0.003 0.000 0.231 343 S C 2.060 176.475 174.600 -0.308 0.000 1.022 343 S CA 0.552 58.614 58.200 -0.229 0.000 0.983 343 S CB -0.188 62.946 63.200 -0.111 0.000 0.803 343 S HN 0.173 nan 8.310 nan 0.000 0.480 344 L N 0.708 121.840 121.223 -0.152 0.000 2.353 344 L HA -0.065 4.277 4.340 0.003 0.000 0.220 344 L C 1.979 178.852 176.870 0.005 0.000 1.133 344 L CA 1.044 55.805 54.840 -0.132 0.000 0.798 344 L CB -0.255 41.686 42.059 -0.197 0.000 0.922 344 L HN 0.228 nan 8.230 nan 0.000 0.445 345 K N -0.654 119.728 120.400 -0.031 0.000 2.379 345 K HA 0.056 4.377 4.320 0.003 0.000 0.194 345 K C 0.546 177.154 176.600 0.013 0.000 1.031 345 K CA 0.150 56.439 56.287 0.004 0.000 1.037 345 K CB 0.315 32.809 32.500 -0.011 0.000 0.824 345 K HN 0.210 nan 8.250 nan 0.000 0.516 346 K N 1.222 121.608 120.400 -0.023 0.000 2.117 346 K HA 0.068 4.389 4.320 0.003 0.000 0.240 346 K C -0.312 176.347 176.600 0.098 0.000 1.031 346 K CA -0.637 55.662 56.287 0.020 0.000 0.909 346 K CB 0.398 32.887 32.500 -0.018 0.000 1.097 346 K HN -0.081 nan 8.250 nan 0.000 0.492 347 D N 1.443 121.918 120.400 0.126 0.000 2.506 347 D HA -0.032 4.609 4.640 0.003 0.000 0.234 347 D C 0.298 176.696 176.300 0.163 0.000 1.143 347 D CA 0.340 54.403 54.000 0.106 0.000 0.871 347 D CB 0.357 41.207 40.800 0.082 0.000 1.190 347 D HN 0.223 nan 8.370 nan 0.000 0.459 348 L N 1.221 122.468 121.223 0.040 0.000 2.499 348 L HA 0.291 4.633 4.340 0.003 0.000 0.281 348 L C 1.528 178.419 176.870 0.035 0.000 1.234 348 L CA 0.659 55.490 54.840 -0.014 0.000 0.839 348 L CB 0.045 42.029 42.059 -0.125 0.000 1.104 348 L HN 0.678 nan 8.230 nan 0.000 0.500 349 G N 2.175 110.983 108.800 0.013 0.000 2.302 349 G HA2 0.020 3.981 3.960 0.003 0.000 0.264 349 G HA3 0.020 3.981 3.960 0.003 0.000 0.264 349 G C -1.501 173.116 174.900 -0.471 0.000 1.335 349 G CA -0.580 44.500 45.100 -0.034 0.000 0.982 349 G HN 0.500 nan 8.290 nan 0.000 0.473 350 M N 1.445 120.603 119.600 -0.737 0.000 2.238 350 M HA 0.602 5.083 4.480 0.003 0.000 0.350 350 M C -1.006 174.921 176.300 -0.622 0.000 1.138 350 M CA -0.740 54.094 55.300 -0.776 0.000 1.040 350 M CB 1.019 33.080 32.600 -0.899 0.000 1.639 350 M HN 0.613 nan 8.290 nan 0.000 0.451 351 H N 4.091 123.086 119.070 -0.125 0.000 2.708 351 H HA 0.363 4.920 4.556 0.002 0.000 0.320 351 H C -0.926 174.454 175.328 0.086 0.000 0.991 351 H CA -0.808 55.236 56.048 -0.007 0.000 1.243 351 H CB 0.681 30.447 29.762 0.006 0.000 1.446 351 H HN 0.672 nan 8.280 nan 0.000 0.502 352 N N 1.077 119.887 118.700 0.183 0.000 2.467 352 N HA 0.104 4.846 4.740 0.003 0.000 0.262 352 N C 0.001 175.655 175.510 0.240 0.000 1.234 352 N CA 0.029 53.206 53.050 0.211 0.000 0.952 352 N CB 1.582 40.151 38.487 0.135 0.000 1.158 352 N HN 0.433 nan 8.380 nan 0.000 0.463 353 S N -0.323 115.511 115.700 0.222 0.000 2.619 353 S HA 0.239 4.710 4.470 0.003 0.000 0.280 353 S C 0.487 175.082 174.600 -0.008 0.000 1.150 353 S CA -0.736 57.511 58.200 0.078 0.000 0.978 353 S CB 0.844 64.031 63.200 -0.023 0.000 1.041 353 S HN 0.427 nan 8.310 nan 0.000 0.485 354 K N 2.590 122.956 120.400 -0.057 0.000 2.283 354 K HA -0.029 4.292 4.320 0.003 0.000 0.202 354 K C 1.702 178.218 176.600 -0.140 0.000 1.048 354 K CA 1.102 57.348 56.287 -0.067 0.000 0.948 354 K CB -0.154 32.309 32.500 -0.061 0.000 0.742 354 K HN 0.510 nan 8.250 nan 0.000 0.458 355 V N 0.628 120.367 119.914 -0.293 0.000 2.392 355 V HA -0.222 3.900 4.120 0.003 0.000 0.249 355 V C 1.558 177.445 176.094 -0.345 0.000 1.059 355 V CA 1.712 63.746 62.300 -0.443 0.000 1.051 355 V CB -0.433 30.919 31.823 -0.785 0.000 0.658 355 V HN 0.192 nan 8.190 nan 0.000 0.455 356 F N -0.455 119.455 119.950 -0.068 0.000 2.721 356 F HA 0.321 4.849 4.527 0.003 0.000 0.301 356 F C 1.154 176.927 175.800 -0.044 0.000 1.096 356 F CA -0.790 57.171 58.000 -0.065 0.000 1.308 356 F CB -0.255 38.688 39.000 -0.095 0.000 1.086 356 F HN -0.016 nan 8.300 nan 0.000 0.587 357 K N 1.207 121.669 120.400 0.102 0.000 2.412 357 K HA 0.381 4.703 4.320 0.003 0.000 0.281 357 K C 0.763 177.375 176.600 0.021 0.000 1.027 357 K CA 0.062 56.383 56.287 0.057 0.000 0.989 357 K CB 0.363 32.882 32.500 0.032 0.000 0.935 357 K HN 0.252 nan 8.250 nan 0.000 0.475 358 G N 2.933 111.736 108.800 0.004 0.000 2.606 358 G HA2 0.235 4.196 3.960 0.003 0.000 0.262 358 G HA3 0.235 4.196 3.960 0.003 0.000 0.262 358 G C -1.027 173.854 174.900 -0.031 0.000 1.394 358 G CA -0.547 44.538 45.100 -0.024 0.000 1.044 358 G HN 0.680 nan 8.290 nan 0.000 0.553 359 E N 0.609 120.781 120.200 -0.048 0.000 2.179 359 E HA 0.305 4.657 4.350 0.003 0.000 0.275 359 E C -2.436 174.130 176.600 -0.057 0.000 0.945 359 E CA -1.612 54.760 56.400 -0.046 0.000 0.792 359 E CB 2.055 31.725 29.700 -0.050 0.000 1.125 359 E HN 0.124 nan 8.360 nan 0.000 0.397 360 P HA 0.014 nan 4.420 nan 0.000 0.266 360 P C -0.551 176.717 177.300 -0.054 0.000 1.195 360 P CA 0.491 63.568 63.100 -0.040 0.000 0.768 360 P CB 0.586 32.276 31.700 -0.016 0.000 0.838 361 I N 0.000 120.529 120.570 -0.069 0.000 2.984 361 I HA 0.000 4.171 4.170 0.003 0.000 0.288 361 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 361 I CB 0.000 37.901 38.000 -0.164 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494