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 1m54_1_A DATA FIRST_RESID 47 DATA SEQUENCE DAPSRCTWQL GRPASESPHH HTAPAKSPKI LPDILKKIGD TPMVRINKIG DATA SEQUENCE KKFGLKCELL AKCEFFNAGG SVKDRISLRM IEDAERDGTL KPGDTIIEPT DATA SEQUENCE SGNTGIGLAL AAAVRGYRCI IVMPEKMSSE KVDVLRALGA EIVRTPTNXX DATA SEQUENCE XXXPESHVGV AWRLKNEIPN SHILDQYRNA SNPLAHYDTT ADEILQQCDG DATA SEQUENCE KLDMLVASVG TGGTITGIAR KLKEKCPGCR IIGVDPEGSI LAEPEELNQT DATA SEQUENCE EQTTYEVEGI GYDFIPTVLD RTVVDKWFKS NDEEAFTFAR MLIAQEGLLC DATA SEQUENCE GGSAGSTVAV AVKAAQELQE GQRCVVILPD SVRNYMTKFL SDRWMLQKGF DATA SEQUENCE LKEEDLT 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.273 176.300 -0.046 0.000 2.045 47 D CA 0.000 53.910 54.000 -0.150 0.000 0.868 47 D CB 0.000 40.674 40.800 -0.209 0.000 0.688 48 A N 1.833 124.633 122.820 -0.034 0.000 1.933 48 A HA -0.193 4.308 4.320 0.301 0.000 0.252 48 A C -1.277 176.316 177.584 0.016 0.000 2.192 48 A CA 2.024 54.062 52.037 0.001 0.000 0.766 48 A CB -1.645 17.347 19.000 -0.014 0.000 0.834 48 A HN 0.491 nan 8.150 nan 0.000 0.553 49 P HA 0.475 nan 4.420 nan 0.000 0.308 49 P C -0.924 176.396 177.300 0.033 0.000 1.457 49 P CA -0.122 62.993 63.100 0.025 0.000 1.041 49 P CB 1.993 33.704 31.700 0.019 0.000 1.101 50 S N 3.087 118.816 115.700 0.047 0.000 2.672 50 S HA 0.391 5.042 4.470 0.301 0.000 0.276 50 S C 0.875 175.510 174.600 0.059 0.000 1.207 50 S CA -0.483 57.749 58.200 0.054 0.000 1.002 50 S CB 1.210 64.447 63.200 0.061 0.000 0.998 50 S HN 0.304 nan 8.310 nan 0.000 0.542 51 R N 0.605 121.142 120.500 0.061 0.000 2.312 51 R HA 0.226 4.747 4.340 0.301 0.000 0.205 51 R C 0.573 176.919 176.300 0.077 0.000 0.904 51 R CA 0.031 56.166 56.100 0.059 0.000 1.052 51 R CB -0.665 29.663 30.300 0.047 0.000 1.014 51 R HN 0.698 nan 8.270 nan 0.000 0.503 52 C N 2.991 122.352 119.300 0.101 0.000 2.271 52 C HA -0.052 4.588 4.460 0.301 0.000 0.397 52 C C 1.530 176.614 174.990 0.155 0.000 1.533 52 C CA 0.371 59.475 59.018 0.144 0.000 1.433 52 C CB -0.835 27.003 27.740 0.164 0.000 2.511 52 C HN 0.604 nan 8.230 nan 0.000 0.610 53 T N 4.556 119.190 114.554 0.134 0.000 3.843 53 T HA 0.171 4.702 4.350 0.301 0.000 0.227 53 T C -0.249 174.544 174.700 0.155 0.000 1.043 53 T CA -0.522 61.641 62.100 0.106 0.000 1.012 53 T CB -0.335 68.561 68.868 0.047 0.000 1.279 53 T HN 0.853 nan 8.240 nan 0.000 0.730 54 W N 1.498 122.819 121.300 0.035 0.000 2.213 54 W HA 0.581 5.423 4.660 0.304 0.000 0.356 54 W C -0.360 176.172 176.519 0.021 0.000 1.273 54 W CA -0.742 56.619 57.345 0.028 0.000 1.391 54 W CB 0.879 30.346 29.460 0.011 0.000 1.187 54 W HN 0.396 nan 8.180 nan 0.000 0.649 55 Q N 3.059 121.998 119.800 -1.435 0.000 2.468 55 Q HA 0.147 4.667 4.340 0.301 0.000 0.263 55 Q C -1.512 173.562 176.000 -1.543 0.000 0.979 55 Q CA -0.961 54.099 55.803 -1.239 0.000 0.932 55 Q CB 1.738 30.164 28.738 -0.521 0.000 1.462 55 Q HN 0.560 nan 8.270 nan 0.000 0.403 56 L N 3.106 123.649 121.223 -1.133 0.000 2.388 56 L HA 0.340 4.861 4.340 0.301 0.000 0.252 56 L C 0.617 177.322 176.870 -0.276 0.000 1.357 56 L CA 1.857 56.380 54.840 -0.529 0.000 1.214 56 L CB -0.454 41.551 42.059 -0.091 0.000 1.392 56 L HN 0.882 nan 8.230 nan 0.000 0.432 57 G N 2.273 110.898 108.800 -0.291 0.000 3.990 57 G HA2 -0.071 4.070 3.960 0.301 0.000 0.213 57 G HA3 -0.071 4.070 3.960 0.301 0.000 0.213 57 G C 0.075 174.888 174.900 -0.145 0.000 0.849 57 G CA -0.764 44.239 45.100 -0.162 0.000 0.857 57 G HN 0.323 nan 8.290 nan 0.000 0.484 58 R N 1.770 122.143 120.500 -0.212 0.000 2.404 58 R HA 0.297 4.818 4.340 0.301 0.000 0.315 58 R C -2.588 173.670 176.300 -0.071 0.000 1.032 58 R CA -1.186 54.829 56.100 -0.141 0.000 0.992 58 R CB -0.118 30.079 30.300 -0.172 0.000 0.959 58 R HN 0.116 nan 8.270 nan 0.000 0.428 59 P HA -0.130 nan 4.420 nan 0.000 0.263 59 P C 0.642 177.959 177.300 0.029 0.000 1.168 59 P CA 0.490 63.590 63.100 -0.000 0.000 0.759 59 P CB 0.581 32.280 31.700 -0.001 0.000 0.782 60 A N 3.674 126.525 122.820 0.052 0.000 1.940 60 A HA -0.285 4.216 4.320 0.301 0.000 0.221 60 A C 2.285 179.912 177.584 0.071 0.000 1.190 60 A CA 2.634 54.718 52.037 0.078 0.000 0.647 60 A CB -1.804 17.226 19.000 0.051 0.000 0.821 60 A HN 0.655 nan 8.150 nan 0.000 0.457 61 S N 0.698 116.426 115.700 0.046 0.000 2.390 61 S HA -0.278 4.373 4.470 0.301 0.000 0.234 61 S C 0.936 175.568 174.600 0.053 0.000 1.063 61 S CA 1.632 59.858 58.200 0.043 0.000 1.108 61 S CB -0.939 62.276 63.200 0.025 0.000 0.975 61 S HN 0.712 nan 8.310 nan 0.000 0.442 62 E N 2.119 122.345 120.200 0.043 0.000 2.860 62 E HA 0.277 4.808 4.350 0.301 0.000 0.318 62 E C -0.356 176.284 176.600 0.066 0.000 1.481 62 E CA -0.092 56.330 56.400 0.037 0.000 1.613 62 E CB -0.302 29.404 29.700 0.011 0.000 1.279 62 E HN 0.411 nan 8.360 nan 0.000 0.489 63 S N 2.284 118.045 115.700 0.101 0.000 2.733 63 S HA 0.309 4.960 4.470 0.301 0.000 0.294 63 S C -2.594 172.040 174.600 0.056 0.000 1.149 63 S CA -1.567 56.722 58.200 0.148 0.000 1.034 63 S CB 1.114 64.540 63.200 0.377 0.000 1.015 63 S HN 0.058 nan 8.310 nan 0.000 0.486 64 P HA 0.458 nan 4.420 nan 0.000 0.251 64 P C -1.115 175.914 177.300 -0.453 0.000 1.718 64 P CA -0.048 62.930 63.100 -0.203 0.000 1.119 64 P CB -0.091 31.479 31.700 -0.217 0.000 1.762 65 H N 0.357 119.392 119.070 -0.058 0.000 2.987 65 H HA 0.258 4.995 4.556 0.302 0.000 0.316 65 H C -0.893 174.238 175.328 -0.330 0.000 1.380 65 H CA -0.474 55.445 56.048 -0.214 0.000 1.160 65 H CB 1.489 31.030 29.762 -0.367 0.000 1.865 65 H HN 0.415 nan 8.280 nan 0.000 0.521 66 H N 2.239 121.197 119.070 -0.187 0.000 2.632 66 H HA 0.161 4.897 4.556 0.300 0.000 0.258 66 H C -0.437 174.793 175.328 -0.163 0.000 1.278 66 H CA -0.342 55.616 56.048 -0.150 0.000 1.352 66 H CB -0.046 29.686 29.762 -0.050 0.000 1.418 66 H HN 0.431 nan 8.280 nan 0.000 0.513 67 H N 2.854 121.872 119.070 -0.086 0.000 2.819 67 H HA 0.064 4.800 4.556 0.300 0.000 0.303 67 H C 0.372 175.687 175.328 -0.022 0.000 1.058 67 H CA 0.015 56.064 56.048 0.003 0.000 1.471 67 H CB 0.583 30.375 29.762 0.050 0.000 1.480 67 H HN 0.428 nan 8.280 nan 0.000 0.517 68 T N 0.210 114.844 114.554 0.134 0.000 2.821 68 T HA 0.564 5.095 4.350 0.301 0.000 0.307 68 T C 0.611 175.350 174.700 0.064 0.000 1.034 68 T CA -1.090 61.070 62.100 0.099 0.000 0.953 68 T CB 0.920 69.847 68.868 0.098 0.000 0.968 68 T HN 0.670 nan 8.240 nan 0.000 0.462 69 A N 5.137 127.984 122.820 0.045 0.000 2.587 69 A HA 0.426 4.926 4.320 0.301 0.000 0.233 69 A C -1.723 175.866 177.584 0.008 0.000 1.049 69 A CA -0.780 51.265 52.037 0.014 0.000 0.754 69 A CB -0.789 18.216 19.000 0.007 0.000 0.977 69 A HN 0.671 nan 8.150 nan 0.000 0.509 70 P HA 0.446 nan 4.420 nan 0.000 0.271 70 P C -0.451 176.846 177.300 -0.005 0.000 1.233 70 P CA 0.316 63.410 63.100 -0.010 0.000 0.789 70 P CB 0.760 32.446 31.700 -0.023 0.000 0.951 71 A N 0.913 123.731 122.820 -0.003 0.000 2.475 71 A HA 0.572 5.073 4.320 0.301 0.000 0.301 71 A C -0.723 176.858 177.584 -0.004 0.000 1.059 71 A CA -0.685 51.352 52.037 -0.002 0.000 0.710 71 A CB 1.309 20.311 19.000 0.003 0.000 1.288 71 A HN 0.408 nan 8.150 nan 0.000 0.408 72 K N 0.377 120.774 120.400 -0.005 0.000 2.106 72 K HA 0.521 5.022 4.320 0.301 0.000 0.246 72 K C 0.144 176.740 176.600 -0.005 0.000 0.987 72 K CA -0.466 55.817 56.287 -0.006 0.000 0.904 72 K CB 1.489 33.984 32.500 -0.008 0.000 1.071 72 K HN 0.615 nan 8.250 nan 0.000 0.453 73 S N 1.956 117.652 115.700 -0.007 0.000 2.525 73 S HA 0.106 4.757 4.470 0.301 0.000 0.285 73 S C -1.968 172.627 174.600 -0.008 0.000 1.283 73 S CA -1.092 57.103 58.200 -0.008 0.000 1.072 73 S CB 0.086 63.279 63.200 -0.012 0.000 0.867 73 S HN 0.261 nan 8.310 nan 0.000 0.492 74 P HA 0.374 nan 4.420 nan 0.000 0.279 74 P C 0.616 177.912 177.300 -0.007 0.000 1.276 74 P CA -0.669 62.428 63.100 -0.006 0.000 0.801 74 P CB 0.637 32.335 31.700 -0.004 0.000 1.127 75 K N -0.235 120.161 120.400 -0.007 0.000 1.973 75 K HA 0.014 4.515 4.320 0.301 0.000 0.212 75 K C 0.609 177.205 176.600 -0.007 0.000 1.047 75 K CA 1.178 57.460 56.287 -0.008 0.000 0.937 75 K CB -0.248 32.248 32.500 -0.006 0.000 0.721 75 K HN 0.311 nan 8.250 nan 0.000 0.440 76 I N 1.562 122.129 120.570 -0.006 0.000 2.562 76 I HA 0.221 4.571 4.170 0.301 0.000 0.301 76 I C -0.585 175.530 176.117 -0.004 0.000 1.003 76 I CA -0.833 60.464 61.300 -0.005 0.000 1.127 76 I CB 1.617 39.614 38.000 -0.005 0.000 1.304 76 I HN 0.013 nan 8.210 nan 0.000 0.446 77 L N 5.832 127.052 121.223 -0.004 0.000 2.329 77 L HA 0.478 4.999 4.340 0.301 0.000 0.279 77 L C -1.512 175.357 176.870 -0.002 0.000 1.014 77 L CA -1.510 53.328 54.840 -0.002 0.000 0.814 77 L CB 1.019 43.078 42.059 -0.001 0.000 1.257 77 L HN 0.430 nan 8.230 nan 0.000 0.424 78 P HA -0.100 nan 4.420 nan 0.000 0.214 78 P C -0.367 176.930 177.300 -0.005 0.000 1.162 78 P CA 1.294 64.392 63.100 -0.004 0.000 0.879 78 P CB 0.142 31.840 31.700 -0.004 0.000 0.786 79 D N -1.567 118.831 120.400 -0.003 0.000 2.581 79 D HA 0.093 4.914 4.640 0.301 0.000 0.232 79 D C 0.206 176.508 176.300 0.003 0.000 1.143 79 D CA -0.959 53.039 54.000 -0.002 0.000 0.881 79 D CB 1.105 41.902 40.800 -0.005 0.000 1.500 79 D HN -0.213 nan 8.370 nan 0.000 0.458 80 I N 0.536 121.110 120.570 0.006 0.000 3.555 80 I HA 0.014 4.364 4.170 0.301 0.000 0.304 80 I C 1.017 177.144 176.117 0.017 0.000 1.246 80 I CA 0.365 61.672 61.300 0.012 0.000 1.220 80 I CB -1.021 36.988 38.000 0.015 0.000 1.001 80 I HN 0.418 nan 8.210 nan 0.000 0.513 81 L N -0.504 120.727 121.223 0.014 0.000 2.446 81 L HA 0.059 4.579 4.340 0.301 0.000 0.219 81 L C 1.959 178.838 176.870 0.015 0.000 1.116 81 L CA 0.174 55.025 54.840 0.017 0.000 0.844 81 L CB -0.557 41.512 42.059 0.017 0.000 0.970 81 L HN 0.021 nan 8.230 nan 0.000 0.457 82 K N 0.789 121.196 120.400 0.011 0.000 2.555 82 K HA -0.107 4.394 4.320 0.301 0.000 0.193 82 K C 1.764 178.371 176.600 0.011 0.000 1.032 82 K CA 0.532 56.824 56.287 0.009 0.000 1.004 82 K CB 0.199 32.702 32.500 0.005 0.000 0.804 82 K HN 0.105 nan 8.250 nan 0.000 0.496 83 K N 1.231 121.641 120.400 0.016 0.000 2.137 83 K HA 0.070 4.571 4.320 0.301 0.000 0.202 83 K C 0.650 177.267 176.600 0.028 0.000 1.052 83 K CA 0.401 56.700 56.287 0.021 0.000 0.961 83 K CB 0.022 32.538 32.500 0.027 0.000 0.741 83 K HN -0.042 nan 8.250 nan 0.000 0.452 84 I N 1.711 122.299 120.570 0.030 0.000 2.815 84 I HA 0.127 4.477 4.170 0.301 0.000 0.291 84 I C 0.751 176.882 176.117 0.024 0.000 1.209 84 I CA 0.911 62.231 61.300 0.032 0.000 1.431 84 I CB -0.041 37.975 38.000 0.027 0.000 1.351 84 I HN 0.479 nan 8.210 nan 0.000 0.585 85 G N 3.805 112.620 108.800 0.026 0.000 2.733 85 G HA2 -0.174 3.967 3.960 0.301 0.000 0.686 85 G HA3 -0.174 3.967 3.960 0.301 0.000 0.686 85 G C -0.023 174.886 174.900 0.015 0.000 1.373 85 G CA -0.026 45.084 45.100 0.017 0.000 0.838 85 G HN 1.124 nan 8.290 nan 0.000 0.588 86 D N -1.595 118.809 120.400 0.007 0.000 3.091 86 D HA -0.155 4.666 4.640 0.301 0.000 0.216 86 D C 1.021 177.328 176.300 0.010 0.000 1.129 86 D CA 2.860 56.861 54.000 0.003 0.000 0.913 86 D CB -1.323 39.476 40.800 -0.002 0.000 1.101 86 D HN 1.738 nan 8.370 nan 0.000 0.426 87 T N -3.018 111.546 114.554 0.017 0.000 2.734 87 T HA 0.427 4.957 4.350 0.301 0.000 0.314 87 T C -2.054 172.662 174.700 0.028 0.000 1.057 87 T CA -1.103 61.019 62.100 0.036 0.000 1.047 87 T CB 1.000 69.872 68.868 0.006 0.000 0.991 87 T HN -0.114 nan 8.240 nan 0.000 0.540 88 P HA 0.296 nan 4.420 nan 0.000 0.269 88 P C -0.733 176.576 177.300 0.015 0.000 1.215 88 P CA -0.317 62.825 63.100 0.071 0.000 0.780 88 P CB 0.376 32.201 31.700 0.207 0.000 0.898 89 M N 3.459 123.067 119.600 0.013 0.000 2.311 89 M HA 0.436 5.096 4.480 0.301 0.000 0.325 89 M C -1.685 174.626 176.300 0.018 0.000 1.061 89 M CA -0.434 54.862 55.300 -0.006 0.000 0.957 89 M CB 1.417 34.008 32.600 -0.016 0.000 1.646 89 M HN -0.062 nan 8.290 nan 0.000 0.434 90 V N 5.314 125.239 119.914 0.018 0.000 2.525 90 V HA 0.527 4.827 4.120 0.301 0.000 0.299 90 V C -0.183 175.928 176.094 0.029 0.000 1.034 90 V CA -0.891 61.434 62.300 0.043 0.000 0.863 90 V CB 1.811 33.688 31.823 0.091 0.000 0.999 90 V HN 0.866 nan 8.190 nan 0.000 0.423 91 R N 4.019 124.535 120.500 0.027 0.000 2.679 91 R HA 0.315 4.836 4.340 0.301 0.000 0.268 91 R C -0.613 175.706 176.300 0.030 0.000 1.044 91 R CA -0.052 56.060 56.100 0.020 0.000 1.105 91 R CB 0.452 30.763 30.300 0.019 0.000 0.989 91 R HN 0.666 nan 8.270 nan 0.000 0.447 92 I N 5.325 125.910 120.570 0.026 0.000 2.377 92 I HA 0.039 4.389 4.170 0.301 0.000 0.282 92 I C 0.474 176.612 176.117 0.036 0.000 1.091 92 I CA -0.428 60.893 61.300 0.035 0.000 1.207 92 I CB 0.934 38.952 38.000 0.031 0.000 1.429 92 I HN 0.643 nan 8.210 nan 0.000 0.491 93 N N 3.873 122.595 118.700 0.036 0.000 2.381 93 N HA -0.106 4.814 4.740 0.301 0.000 0.182 93 N C 1.289 176.822 175.510 0.038 0.000 1.025 93 N CA 1.200 54.270 53.050 0.033 0.000 0.888 93 N CB 0.352 38.857 38.487 0.029 0.000 0.965 93 N HN 0.582 nan 8.380 nan 0.000 0.438 94 K N 0.164 120.590 120.400 0.044 0.000 2.313 94 K HA 0.294 4.794 4.320 0.301 0.000 0.215 94 K C 2.005 178.650 176.600 0.075 0.000 1.109 94 K CA -0.121 56.194 56.287 0.047 0.000 0.895 94 K CB 0.154 32.675 32.500 0.036 0.000 1.234 94 K HN -0.077 nan 8.250 nan 0.000 0.463 95 I N 1.687 122.308 120.570 0.084 0.000 2.236 95 I HA -0.280 4.071 4.170 0.301 0.000 0.249 95 I C 2.298 178.531 176.117 0.193 0.000 1.102 95 I CA 1.770 63.151 61.300 0.134 0.000 1.365 95 I CB -0.647 37.406 38.000 0.088 0.000 1.051 95 I HN 0.363 nan 8.210 nan 0.000 0.420 96 G N 0.433 109.306 108.800 0.121 0.000 2.408 96 G HA2 -0.127 4.014 3.960 0.301 0.000 0.213 96 G HA3 -0.127 4.014 3.960 0.301 0.000 0.213 96 G C 1.569 176.549 174.900 0.132 0.000 1.177 96 G CA 0.058 45.229 45.100 0.119 0.000 0.802 96 G HN 0.096 nan 8.290 nan 0.000 0.533 97 K N 0.315 120.769 120.400 0.090 0.000 2.585 97 K HA 0.018 4.518 4.320 0.301 0.000 0.194 97 K C 1.595 178.237 176.600 0.071 0.000 1.037 97 K CA 0.571 56.898 56.287 0.067 0.000 0.964 97 K CB 0.135 32.660 32.500 0.042 0.000 0.787 97 K HN 0.218 nan 8.250 nan 0.000 0.488 98 K N -1.010 119.460 120.400 0.118 0.000 2.373 98 K HA 0.188 4.689 4.320 0.301 0.000 0.202 98 K C -0.143 176.449 176.600 -0.013 0.000 1.025 98 K CA 0.044 56.365 56.287 0.057 0.000 1.115 98 K CB 0.302 32.843 32.500 0.068 0.000 0.858 98 K HN -0.101 nan 8.250 nan 0.000 0.525 99 F N -1.336 118.630 119.950 0.026 0.000 2.859 99 F HA 0.263 4.971 4.527 0.302 0.000 0.324 99 F C 1.091 176.909 175.800 0.029 0.000 1.158 99 F CA 0.066 58.092 58.000 0.042 0.000 1.147 99 F CB 1.656 40.705 39.000 0.082 0.000 1.137 99 F HN 0.101 nan 8.300 nan 0.000 0.516 100 G N 0.678 109.561 108.800 0.140 0.000 2.179 100 G HA2 -0.298 3.843 3.960 0.301 0.000 0.260 100 G HA3 -0.298 3.843 3.960 0.301 0.000 0.260 100 G C 0.060 175.008 174.900 0.080 0.000 0.977 100 G CA -0.328 44.824 45.100 0.087 0.000 0.641 100 G HN 0.107 nan 8.290 nan 0.000 0.533 101 L N 0.655 121.937 121.223 0.099 0.000 2.700 101 L HA 0.213 4.734 4.340 0.301 0.000 0.272 101 L C 1.539 178.432 176.870 0.038 0.000 1.176 101 L CA 1.232 56.107 54.840 0.058 0.000 0.961 101 L CB 0.511 42.600 42.059 0.051 0.000 1.249 101 L HN 0.269 nan 8.230 nan 0.000 0.487 102 K N 2.316 122.732 120.400 0.026 0.000 2.437 102 K HA 0.141 4.641 4.320 0.301 0.000 0.198 102 K C -0.147 176.459 176.600 0.011 0.000 1.024 102 K CA -0.081 56.218 56.287 0.019 0.000 1.148 102 K CB 0.026 32.536 32.500 0.017 0.000 0.860 102 K HN 0.764 nan 8.250 nan 0.000 0.515 103 C N -0.431 118.873 119.300 0.007 0.000 2.346 103 C HA 0.368 5.008 4.460 0.301 0.000 0.326 103 C C 0.096 175.084 174.990 -0.004 0.000 1.224 103 C CA -1.471 57.545 59.018 -0.002 0.000 1.408 103 C CB 0.546 28.279 27.740 -0.012 0.000 2.089 103 C HN 0.443 nan 8.230 nan 0.000 0.456 104 E N 1.906 122.104 120.200 -0.003 0.000 2.905 104 E HA -0.044 4.487 4.350 0.301 0.000 0.240 104 E C -0.648 175.945 176.600 -0.012 0.000 0.990 104 E CA 0.157 56.554 56.400 -0.004 0.000 0.954 104 E CB 0.347 30.044 29.700 -0.005 0.000 0.908 104 E HN 0.784 nan 8.360 nan 0.000 0.532 105 L N 7.467 128.684 121.223 -0.010 0.000 2.407 105 L HA 0.286 4.806 4.340 0.301 0.000 0.261 105 L C -0.598 176.260 176.870 -0.020 0.000 1.108 105 L CA -0.236 54.591 54.840 -0.022 0.000 0.995 105 L CB 0.269 42.317 42.059 -0.019 0.000 1.349 105 L HN 0.550 nan 8.230 nan 0.000 0.423 106 L N 3.005 124.212 121.223 -0.026 0.000 2.464 106 L HA 0.644 5.165 4.340 0.301 0.000 0.224 106 L C 0.421 177.269 176.870 -0.037 0.000 1.219 106 L CA -0.371 54.454 54.840 -0.024 0.000 0.831 106 L CB 0.324 42.367 42.059 -0.027 0.000 1.284 106 L HN 0.625 nan 8.230 nan 0.000 0.522 107 A N 0.383 123.179 122.820 -0.039 0.000 2.509 107 A HA 0.323 4.823 4.320 0.301 0.000 0.282 107 A C -0.912 176.616 177.584 -0.094 0.000 1.054 107 A CA -0.708 51.292 52.037 -0.061 0.000 0.820 107 A CB 0.936 19.914 19.000 -0.037 0.000 1.333 107 A HN 0.400 nan 8.150 nan 0.000 0.409 108 K N 1.711 122.041 120.400 -0.117 0.000 2.307 108 K HA 0.136 4.636 4.320 0.301 0.000 0.285 108 K C -0.539 175.911 176.600 -0.250 0.000 1.073 108 K CA 0.153 56.354 56.287 -0.143 0.000 0.996 108 K CB -0.277 32.146 32.500 -0.128 0.000 0.994 108 K HN 0.704 nan 8.250 nan 0.000 0.452 109 C N 3.963 123.065 119.300 -0.330 0.000 2.256 109 C HA 0.170 4.811 4.460 0.301 0.000 0.333 109 C C 1.659 176.232 174.990 -0.695 0.000 1.183 109 C CA -0.642 57.908 59.018 -0.780 0.000 1.692 109 C CB -0.414 26.798 27.740 -0.880 0.000 2.274 109 C HN 0.721 nan 8.230 nan 0.000 0.509 110 E N 1.147 120.962 120.200 -0.641 0.000 2.415 110 E HA 0.077 4.608 4.350 0.301 0.000 0.197 110 E C 1.395 177.846 176.600 -0.247 0.000 1.007 110 E CA 0.331 56.546 56.400 -0.309 0.000 0.890 110 E CB -0.020 29.586 29.700 -0.156 0.000 0.891 110 E HN 0.805 nan 8.360 nan 0.000 0.496 111 F N -1.387 118.458 119.950 -0.176 0.000 2.664 111 F HA 0.020 4.681 4.527 0.223 0.000 0.297 111 F C 0.969 176.705 175.800 -0.106 0.000 1.164 111 F CA 0.368 58.267 58.000 -0.168 0.000 1.472 111 F CB -1.169 37.684 39.000 -0.244 0.000 1.108 111 F HN -0.049 nan 8.300 nan 0.000 0.596 112 F N 0.414 120.420 119.950 0.093 0.000 2.692 112 F HA 0.167 4.751 4.527 0.093 0.000 0.303 112 F C 0.982 176.814 175.800 0.053 0.000 1.114 112 F CA -0.720 57.345 58.000 0.109 0.000 1.361 112 F CB -0.294 38.727 39.000 0.034 0.000 1.063 112 F HN -0.087 nan 8.300 nan 0.000 0.550 113 N N 0.537 119.356 118.700 0.199 0.000 2.445 113 N HA 0.167 5.087 4.740 0.301 0.000 0.264 113 N C 1.188 176.770 175.510 0.120 0.000 1.227 113 N CA 0.532 53.657 53.050 0.125 0.000 0.963 113 N CB 1.086 39.623 38.487 0.084 0.000 1.188 113 N HN 0.114 nan 8.380 nan 0.000 0.491 114 A N 1.834 124.704 122.820 0.084 0.000 1.863 114 A HA -0.210 4.291 4.320 0.301 0.000 0.218 114 A C 1.896 179.525 177.584 0.075 0.000 1.233 114 A CA 2.536 54.616 52.037 0.071 0.000 0.655 114 A CB -1.453 17.577 19.000 0.050 0.000 0.839 114 A HN 0.753 nan 8.150 nan 0.000 0.454 115 G N -2.190 106.650 108.800 0.067 0.000 2.679 115 G HA2 0.344 4.485 3.960 0.301 0.000 0.212 115 G HA3 0.344 4.485 3.960 0.301 0.000 0.212 115 G C 1.210 176.158 174.900 0.079 0.000 1.137 115 G CA 0.820 45.958 45.100 0.063 0.000 0.787 115 G HN 1.949 nan 8.290 nan 0.000 0.534 116 G N -0.668 108.194 108.800 0.104 0.000 2.204 116 G HA2 0.048 4.188 3.960 0.301 0.000 0.244 116 G HA3 0.048 4.188 3.960 0.301 0.000 0.244 116 G C 0.136 175.111 174.900 0.125 0.000 1.062 116 G CA 0.560 45.742 45.100 0.136 0.000 0.798 116 G HN 1.652 nan 8.290 nan 0.000 0.496 117 S N -2.437 113.321 115.700 0.097 0.000 2.537 117 S HA 0.627 5.277 4.470 0.301 0.000 0.270 117 S C 0.562 175.199 174.600 0.061 0.000 1.142 117 S CA 0.073 58.322 58.200 0.082 0.000 0.870 117 S CB 1.962 65.204 63.200 0.071 0.000 1.112 117 S HN 1.351 nan 8.310 nan 0.000 0.466 118 V N 1.507 121.450 119.914 0.047 0.000 2.759 118 V HA -0.041 4.260 4.120 0.301 0.000 0.256 118 V C 1.615 177.768 176.094 0.098 0.000 1.080 118 V CA 1.475 63.805 62.300 0.051 0.000 1.101 118 V CB -0.716 31.100 31.823 -0.011 0.000 0.698 118 V HN 0.834 nan 8.190 nan 0.000 0.477 119 K N 0.290 120.730 120.400 0.066 0.000 2.555 119 K HA -0.052 4.449 4.320 0.301 0.000 0.193 119 K C 1.431 178.053 176.600 0.038 0.000 1.032 119 K CA 0.856 57.174 56.287 0.051 0.000 1.004 119 K CB -0.379 32.138 32.500 0.028 0.000 0.804 119 K HN 0.555 nan 8.250 nan 0.000 0.496 120 D N 0.326 120.754 120.400 0.046 0.000 2.234 120 D HA -0.032 4.789 4.640 0.301 0.000 0.205 120 D C 1.877 178.187 176.300 0.017 0.000 0.962 120 D CA 0.543 54.564 54.000 0.034 0.000 0.855 120 D CB 0.145 40.971 40.800 0.044 0.000 0.951 120 D HN 0.154 nan 8.370 nan 0.000 0.500 121 R N 0.604 121.117 120.500 0.020 0.000 2.073 121 R HA -0.040 4.481 4.340 0.301 0.000 0.234 121 R C 2.586 178.829 176.300 -0.096 0.000 1.134 121 R CA 1.059 57.140 56.100 -0.032 0.000 0.952 121 R CB -0.376 29.905 30.300 -0.033 0.000 0.850 121 R HN 0.315 nan 8.270 nan 0.000 0.433 122 I N -2.082 118.428 120.570 -0.100 0.000 2.500 122 I HA -0.070 4.281 4.170 0.301 0.000 0.252 122 I C 2.169 178.249 176.117 -0.061 0.000 1.142 122 I CA 1.420 62.650 61.300 -0.117 0.000 1.451 122 I CB -0.166 37.780 38.000 -0.089 0.000 1.093 122 I HN -0.047 nan 8.210 nan 0.000 0.430 123 S N 0.989 116.672 115.700 -0.029 0.000 2.423 123 S HA -0.082 4.569 4.470 0.301 0.000 0.231 123 S C 1.848 176.446 174.600 -0.002 0.000 1.014 123 S CA 1.344 59.537 58.200 -0.012 0.000 0.965 123 S CB -0.454 62.750 63.200 0.006 0.000 0.785 123 S HN 0.568 nan 8.310 nan 0.000 0.495 124 L N 1.326 122.546 121.223 -0.005 0.000 2.102 124 L HA 0.327 4.847 4.340 0.301 0.000 0.202 124 L C 2.259 179.127 176.870 -0.003 0.000 1.076 124 L CA 1.617 56.461 54.840 0.007 0.000 0.761 124 L CB -0.737 41.326 42.059 0.007 0.000 0.921 124 L HN 0.137 nan 8.230 nan 0.000 0.444 125 R N -0.291 120.193 120.500 -0.026 0.000 2.066 125 R HA -0.148 4.372 4.340 0.301 0.000 0.232 125 R C 2.367 178.646 176.300 -0.036 0.000 1.131 125 R CA 2.283 58.364 56.100 -0.033 0.000 0.955 125 R CB -0.709 29.556 30.300 -0.059 0.000 0.851 125 R HN 0.459 nan 8.270 nan 0.000 0.432 126 M N -0.363 119.208 119.600 -0.047 0.000 2.195 126 M HA -0.194 4.467 4.480 0.301 0.000 0.260 126 M C 1.597 177.868 176.300 -0.049 0.000 1.066 126 M CA 1.693 56.964 55.300 -0.048 0.000 1.089 126 M CB -0.045 32.526 32.600 -0.049 0.000 1.377 126 M HN 0.274 nan 8.290 nan 0.000 0.411 127 I N -0.632 119.916 120.570 -0.037 0.000 2.270 127 I HA -0.221 4.129 4.170 0.301 0.000 0.239 127 I C 2.102 178.203 176.117 -0.026 0.000 1.080 127 I CA 1.010 62.285 61.300 -0.042 0.000 1.383 127 I CB -0.564 37.442 38.000 0.011 0.000 1.097 127 I HN 0.254 nan 8.210 nan 0.000 0.420 128 E N 0.901 121.101 120.200 -0.001 0.000 2.187 128 E HA -0.278 4.253 4.350 0.301 0.000 0.199 128 E C 1.472 178.059 176.600 -0.022 0.000 1.004 128 E CA 1.492 57.893 56.400 0.002 0.000 0.813 128 E CB -0.134 29.570 29.700 0.008 0.000 0.736 128 E HN 0.473 nan 8.360 nan 0.000 0.468 129 D N 0.009 120.389 120.400 -0.033 0.000 2.162 129 D HA -0.020 4.801 4.640 0.301 0.000 0.203 129 D C 1.783 178.043 176.300 -0.066 0.000 0.967 129 D CA 1.013 54.986 54.000 -0.046 0.000 0.840 129 D CB -0.168 40.614 40.800 -0.031 0.000 0.972 129 D HN 0.125 nan 8.370 nan 0.000 0.482 130 A N 0.646 123.419 122.820 -0.078 0.000 2.125 130 A HA -0.137 4.364 4.320 0.301 0.000 0.219 130 A C 1.684 179.201 177.584 -0.112 0.000 1.156 130 A CA 1.023 52.990 52.037 -0.117 0.000 0.671 130 A CB -0.323 18.572 19.000 -0.174 0.000 0.794 130 A HN 0.176 nan 8.150 nan 0.000 0.459 131 E N -1.301 118.857 120.200 -0.069 0.000 2.463 131 E HA 0.090 4.621 4.350 0.301 0.000 0.193 131 E C 0.789 177.363 176.600 -0.044 0.000 1.041 131 E CA -0.059 56.320 56.400 -0.035 0.000 0.879 131 E CB 0.241 29.951 29.700 0.018 0.000 0.997 131 E HN 0.436 nan 8.360 nan 0.000 0.478 132 R N 1.153 121.609 120.500 -0.073 0.000 2.543 132 R HA 0.047 4.568 4.340 0.301 0.000 0.323 132 R C -1.015 175.226 176.300 -0.098 0.000 1.002 132 R CA 0.114 56.154 56.100 -0.100 0.000 1.106 132 R CB 0.565 30.767 30.300 -0.164 0.000 1.280 132 R HN 0.038 nan 8.270 nan 0.000 0.549 133 D N -1.890 118.466 120.400 -0.074 0.000 2.527 133 D HA 0.223 5.043 4.640 0.301 0.000 0.242 133 D C 0.894 177.166 176.300 -0.047 0.000 1.285 133 D CA -0.234 53.732 54.000 -0.057 0.000 0.886 133 D CB 0.618 41.387 40.800 -0.052 0.000 1.402 133 D HN 0.013 nan 8.370 nan 0.000 0.528 134 G N 2.356 111.135 108.800 -0.034 0.000 3.505 134 G HA2 -0.547 3.593 3.960 0.301 0.000 0.335 134 G HA3 -0.547 3.593 3.960 0.301 0.000 0.335 134 G C 1.478 176.356 174.900 -0.036 0.000 2.094 134 G CA 2.058 47.145 45.100 -0.022 0.000 2.354 134 G HN 0.576 nan 8.290 nan 0.000 0.904 135 T N 0.932 115.451 114.554 -0.058 0.000 2.527 135 T HA -0.247 4.284 4.350 0.301 0.000 0.258 135 T C 1.241 175.777 174.700 -0.274 0.000 1.175 135 T CA 1.703 63.733 62.100 -0.116 0.000 1.168 135 T CB -0.404 68.383 68.868 -0.134 0.000 0.860 135 T HN 0.723 nan 8.240 nan 0.000 0.429 136 L N 3.054 124.083 121.223 -0.324 0.000 2.385 136 L HA 0.249 4.769 4.340 0.301 0.000 0.281 136 L C -0.149 176.660 176.870 -0.102 0.000 1.106 136 L CA 0.165 54.779 54.840 -0.376 0.000 0.856 136 L CB -0.151 41.687 42.059 -0.368 0.000 1.186 136 L HN 0.067 nan 8.230 nan 0.000 0.453 137 K N 6.503 126.912 120.400 0.015 0.000 2.130 137 K HA 0.456 4.957 4.320 0.301 0.000 0.268 137 K C -2.359 174.369 176.600 0.213 0.000 0.983 137 K CA -1.841 54.508 56.287 0.104 0.000 0.893 137 K CB 0.787 33.350 32.500 0.105 0.000 1.066 137 K HN 0.383 nan 8.250 nan 0.000 0.450 138 P HA -0.179 nan 4.420 nan 0.000 0.265 138 P C 0.659 178.094 177.300 0.225 0.000 1.167 138 P CA 1.412 64.639 63.100 0.213 0.000 0.760 138 P CB 0.303 32.055 31.700 0.086 0.000 0.783 139 G N 1.585 110.529 108.800 0.239 0.000 2.196 139 G HA2 -0.255 3.885 3.960 0.301 0.000 0.268 139 G HA3 -0.255 3.885 3.960 0.301 0.000 0.268 139 G C 0.187 175.252 174.900 0.275 0.000 0.975 139 G CA 0.223 45.451 45.100 0.213 0.000 0.648 139 G HN 0.490 nan 8.290 nan 0.000 0.538 140 D N 0.240 120.836 120.400 0.327 0.000 2.384 140 D HA 0.483 5.304 4.640 0.301 0.000 0.244 140 D C 0.764 177.159 176.300 0.158 0.000 1.251 140 D CA 0.598 54.710 54.000 0.187 0.000 0.961 140 D CB 0.332 41.248 40.800 0.194 0.000 1.116 140 D HN 0.079 nan 8.370 nan 0.000 0.484 141 T N 0.646 115.254 114.554 0.089 0.000 2.767 141 T HA 0.463 4.994 4.350 0.301 0.000 0.284 141 T C 0.410 175.144 174.700 0.056 0.000 0.973 141 T CA -0.475 61.666 62.100 0.069 0.000 0.996 141 T CB 0.414 69.303 68.868 0.036 0.000 0.927 141 T HN 0.119 nan 8.240 nan 0.000 0.456 142 I N 3.939 124.534 120.570 0.042 0.000 2.342 142 I HA 0.382 4.732 4.170 0.301 0.000 0.291 142 I C -0.159 175.992 176.117 0.057 0.000 1.010 142 I CA -0.458 60.862 61.300 0.032 0.000 1.308 142 I CB 0.854 38.847 38.000 -0.011 0.000 1.400 142 I HN 0.462 nan 8.210 nan 0.000 0.488 143 I N 6.190 126.803 120.570 0.072 0.000 2.411 143 I HA 0.252 4.603 4.170 0.301 0.000 0.284 143 I C -0.462 175.706 176.117 0.084 0.000 1.012 143 I CA -0.480 60.867 61.300 0.077 0.000 1.119 143 I CB 1.639 39.689 38.000 0.083 0.000 1.261 143 I HN 0.496 nan 8.210 nan 0.000 0.448 144 E N 9.642 129.884 120.200 0.071 0.000 2.199 144 E HA 0.453 4.983 4.350 0.301 0.000 0.269 144 E C -2.179 174.460 176.600 0.065 0.000 0.899 144 E CA -2.140 54.297 56.400 0.062 0.000 0.772 144 E CB 1.975 31.704 29.700 0.048 0.000 1.155 144 E HN 0.175 nan 8.360 nan 0.000 0.408 145 P HA 0.011 nan 4.420 nan 0.000 0.230 145 P C 0.192 177.514 177.300 0.036 0.000 1.168 145 P CA 0.128 63.224 63.100 -0.008 0.000 0.793 145 P CB 0.364 31.994 31.700 -0.117 0.000 0.851 146 T N 0.985 115.588 114.554 0.081 0.000 2.870 146 T HA 0.149 4.679 4.350 0.301 0.000 0.300 146 T C 1.439 176.205 174.700 0.109 0.000 0.989 146 T CA 0.191 62.361 62.100 0.117 0.000 1.139 146 T CB 0.249 69.171 68.868 0.091 0.000 0.920 146 T HN 0.069 nan 8.240 nan 0.000 0.537 147 S N 2.975 118.755 115.700 0.132 0.000 2.562 147 S HA 0.191 4.842 4.470 0.301 0.000 0.221 147 S C 1.350 175.989 174.600 0.065 0.000 0.975 147 S CA -0.055 58.207 58.200 0.103 0.000 0.918 147 S CB 0.009 63.276 63.200 0.111 0.000 0.772 147 S HN 0.758 nan 8.310 nan 0.000 0.531 148 G N 2.100 110.940 108.800 0.066 0.000 2.580 148 G HA2 0.182 4.323 3.960 0.301 0.000 0.225 148 G HA3 0.182 4.323 3.960 0.301 0.000 0.225 148 G C 0.774 175.690 174.900 0.025 0.000 1.521 148 G CA -0.294 44.833 45.100 0.045 0.000 1.068 148 G HN 0.300 nan 8.290 nan 0.000 0.564 149 N N -0.329 118.385 118.700 0.024 0.000 2.142 149 N HA -0.100 4.820 4.740 0.301 0.000 0.186 149 N C 2.423 177.943 175.510 0.017 0.000 1.023 149 N CA 1.614 54.678 53.050 0.022 0.000 0.852 149 N CB -0.689 37.820 38.487 0.036 0.000 0.998 149 N HN 0.378 nan 8.380 nan 0.000 0.424 150 T N 0.131 114.687 114.554 0.003 0.000 2.737 150 T HA -0.128 4.403 4.350 0.301 0.000 0.269 150 T C 1.830 176.536 174.700 0.010 0.000 1.040 150 T CA 1.513 63.609 62.100 -0.006 0.000 1.142 150 T CB -0.639 68.203 68.868 -0.044 0.000 0.861 150 T HN 0.418 nan 8.240 nan 0.000 0.456 151 G N 0.675 109.487 108.800 0.020 0.000 2.484 151 G HA2 -0.035 4.105 3.960 0.301 0.000 0.218 151 G HA3 -0.035 4.105 3.960 0.301 0.000 0.218 151 G C 1.415 176.333 174.900 0.031 0.000 1.130 151 G CA 0.196 45.315 45.100 0.031 0.000 0.784 151 G HN 0.527 nan 8.290 nan 0.000 0.543 152 I N 0.814 121.399 120.570 0.025 0.000 2.876 152 I HA 0.090 4.441 4.170 0.301 0.000 0.264 152 I C 2.813 178.948 176.117 0.030 0.000 1.204 152 I CA 0.615 61.930 61.300 0.025 0.000 1.485 152 I CB 0.063 38.074 38.000 0.018 0.000 1.103 152 I HN 0.188 nan 8.210 nan 0.000 0.446 153 G N 1.237 110.055 108.800 0.029 0.000 2.411 153 G HA2 -0.051 4.090 3.960 0.301 0.000 0.213 153 G HA3 -0.051 4.090 3.960 0.301 0.000 0.213 153 G C 1.653 176.575 174.900 0.037 0.000 1.166 153 G CA 0.178 45.297 45.100 0.031 0.000 0.802 153 G HN 0.169 nan 8.290 nan 0.000 0.533 154 L N 1.074 122.318 121.223 0.036 0.000 1.976 154 L HA -0.062 4.459 4.340 0.301 0.000 0.209 154 L C 3.383 180.293 176.870 0.066 0.000 1.071 154 L CA 1.366 56.236 54.840 0.050 0.000 0.746 154 L CB -0.543 41.542 42.059 0.043 0.000 0.890 154 L HN 0.254 nan 8.230 nan 0.000 0.432 155 A N -0.402 122.453 122.820 0.058 0.000 2.032 155 A HA -0.201 4.299 4.320 0.301 0.000 0.221 155 A C 2.232 179.847 177.584 0.053 0.000 1.165 155 A CA 1.472 53.544 52.037 0.059 0.000 0.645 155 A CB -0.633 18.394 19.000 0.046 0.000 0.807 155 A HN 0.342 nan 8.150 nan 0.000 0.453 156 L N -0.380 120.872 121.223 0.047 0.000 1.961 156 L HA -0.044 4.476 4.340 0.301 0.000 0.209 156 L C 2.720 179.616 176.870 0.044 0.000 1.075 156 L CA 2.512 57.377 54.840 0.041 0.000 0.749 156 L CB -1.557 40.525 42.059 0.039 0.000 0.890 156 L HN 0.382 nan 8.230 nan 0.000 0.433 157 A N -0.675 122.177 122.820 0.053 0.000 2.121 157 A HA -0.014 4.487 4.320 0.301 0.000 0.218 157 A C 2.364 179.997 177.584 0.083 0.000 1.154 157 A CA 1.420 53.492 52.037 0.059 0.000 0.679 157 A CB -0.653 18.388 19.000 0.069 0.000 0.795 157 A HN 0.579 nan 8.150 nan 0.000 0.458 158 A N 0.135 123.019 122.820 0.107 0.000 1.877 158 A HA 0.165 4.665 4.320 0.301 0.000 0.216 158 A C 2.507 180.127 177.584 0.060 0.000 1.186 158 A CA 1.940 54.067 52.037 0.150 0.000 0.620 158 A CB -1.032 18.055 19.000 0.145 0.000 0.822 158 A HN 1.008 nan 8.150 nan 0.000 0.443 159 A N -0.477 122.365 122.820 0.037 0.000 1.902 159 A HA -0.002 4.498 4.320 0.301 0.000 0.217 159 A C 2.166 179.736 177.584 -0.023 0.000 1.181 159 A CA 1.849 53.891 52.037 0.009 0.000 0.623 159 A CB -0.931 18.078 19.000 0.014 0.000 0.818 159 A HN 0.492 nan 8.150 nan 0.000 0.443 160 V N -0.627 119.277 119.914 -0.017 0.000 2.626 160 V HA -0.120 4.181 4.120 0.301 0.000 0.252 160 V C 2.364 178.409 176.094 -0.083 0.000 1.067 160 V CA 1.765 64.045 62.300 -0.034 0.000 1.081 160 V CB -0.742 31.073 31.823 -0.013 0.000 0.686 160 V HN 0.421 nan 8.190 nan 0.000 0.468 161 R N -0.391 120.023 120.500 -0.144 0.000 2.373 161 R HA 0.307 4.827 4.340 0.301 0.000 0.221 161 R C 1.197 177.239 176.300 -0.430 0.000 0.893 161 R CA 0.679 56.617 56.100 -0.270 0.000 1.049 161 R CB 0.530 30.640 30.300 -0.317 0.000 1.119 161 R HN 0.551 nan 8.270 nan 0.000 0.535 162 G N 1.718 110.340 108.800 -0.296 0.000 2.623 162 G HA2 -0.275 3.866 3.960 0.301 0.000 0.281 162 G HA3 -0.275 3.866 3.960 0.301 0.000 0.281 162 G C -0.721 174.027 174.900 -0.254 0.000 1.087 162 G CA -0.163 44.806 45.100 -0.218 0.000 1.244 162 G HN 0.280 nan 8.290 nan 0.000 0.544 163 Y N -0.593 119.721 120.300 0.024 0.000 2.536 163 Y HA 0.624 5.353 4.550 0.299 0.000 0.347 163 Y C 0.784 176.704 175.900 0.033 0.000 1.000 163 Y CA -1.366 56.754 58.100 0.033 0.000 1.051 163 Y CB 1.513 39.996 38.460 0.039 0.000 1.259 163 Y HN 0.437 nan 8.280 nan 0.000 0.468 164 R N 1.347 121.979 120.500 0.219 0.000 2.438 164 R HA 0.407 4.928 4.340 0.301 0.000 0.287 164 R C -1.438 174.933 176.300 0.119 0.000 1.077 164 R CA -0.041 56.136 56.100 0.128 0.000 1.034 164 R CB 0.442 30.798 30.300 0.094 0.000 0.993 164 R HN 0.738 nan 8.270 nan 0.000 0.459 165 C N 7.025 126.380 119.300 0.092 0.000 2.340 165 C HA 0.571 5.211 4.460 0.301 0.000 0.323 165 C C -0.591 174.436 174.990 0.063 0.000 1.260 165 C CA -0.650 58.416 59.018 0.080 0.000 1.464 165 C CB -0.025 27.763 27.740 0.079 0.000 2.156 165 C HN 0.822 nan 8.230 nan 0.000 0.476 166 I N 6.648 127.255 120.570 0.061 0.000 2.436 166 I HA 0.478 4.829 4.170 0.301 0.000 0.289 166 I C -0.531 175.625 176.117 0.065 0.000 1.010 166 I CA -0.359 60.976 61.300 0.059 0.000 1.098 166 I CB 1.641 39.676 38.000 0.058 0.000 1.266 166 I HN 0.480 nan 8.210 nan 0.000 0.434 167 I N 6.918 127.527 120.570 0.065 0.000 2.502 167 I HA 0.203 4.554 4.170 0.301 0.000 0.276 167 I C -0.288 175.886 176.117 0.095 0.000 1.057 167 I CA -0.641 60.704 61.300 0.075 0.000 1.163 167 I CB 1.435 39.474 38.000 0.064 0.000 1.288 167 I HN 0.206 nan 8.210 nan 0.000 0.479 168 V N 7.600 127.589 119.914 0.125 0.000 2.458 168 V HA 0.122 4.423 4.120 0.301 0.000 0.287 168 V C 0.314 176.579 176.094 0.285 0.000 1.009 168 V CA 0.468 62.883 62.300 0.192 0.000 1.091 168 V CB 0.121 32.083 31.823 0.232 0.000 0.960 168 V HN 0.770 nan 8.190 nan 0.000 0.476 169 M N 5.963 125.657 119.600 0.156 0.000 2.520 169 M HA 0.732 5.393 4.480 0.301 0.000 0.283 169 M C -3.109 173.115 176.300 -0.126 0.000 1.237 169 M CA -2.150 53.219 55.300 0.114 0.000 0.885 169 M CB 2.531 35.187 32.600 0.093 0.000 1.727 169 M HN 0.109 nan 8.290 nan 0.000 0.468 170 P HA -0.011 nan 4.420 nan 0.000 0.266 170 P C -0.422 176.819 177.300 -0.098 0.000 1.193 170 P CA 0.316 63.297 63.100 -0.199 0.000 0.770 170 P CB 0.351 31.983 31.700 -0.114 0.000 0.836 171 E N 2.918 123.064 120.200 -0.090 0.000 2.478 171 E HA -0.061 4.470 4.350 0.301 0.000 0.194 171 E C 0.520 177.104 176.600 -0.027 0.000 1.045 171 E CA 0.231 56.602 56.400 -0.049 0.000 0.868 171 E CB -0.169 29.504 29.700 -0.046 0.000 0.885 171 E HN 0.421 nan 8.360 nan 0.000 0.505 172 K N 0.271 120.657 120.400 -0.024 0.000 2.469 172 K HA 0.171 4.671 4.320 0.301 0.000 0.201 172 K C 0.542 177.147 176.600 0.009 0.000 1.028 172 K CA -0.306 55.978 56.287 -0.004 0.000 1.170 172 K CB 0.126 32.625 32.500 -0.002 0.000 0.874 172 K HN 0.084 nan 8.250 nan 0.000 0.507 173 M N 2.155 121.756 119.600 0.003 0.000 1.921 173 M HA 0.084 4.744 4.480 0.301 0.000 0.243 173 M C 0.422 176.724 176.300 0.004 0.000 1.280 173 M CA -0.074 55.231 55.300 0.009 0.000 0.988 173 M CB 1.218 33.821 32.600 0.004 0.000 1.336 173 M HN 0.228 nan 8.290 nan 0.000 0.496 174 S N -0.936 114.758 115.700 -0.010 0.000 2.525 174 S HA 0.341 4.991 4.470 0.301 0.000 0.290 174 S C 0.692 175.271 174.600 -0.035 0.000 1.152 174 S CA -0.686 57.499 58.200 -0.024 0.000 1.072 174 S CB 1.251 64.420 63.200 -0.051 0.000 1.027 174 S HN 0.542 nan 8.310 nan 0.000 0.500 175 S N 1.378 117.061 115.700 -0.030 0.000 2.469 175 S HA -0.074 4.576 4.470 0.301 0.000 0.238 175 S C 1.607 176.182 174.600 -0.043 0.000 0.998 175 S CA 1.101 59.284 58.200 -0.029 0.000 0.957 175 S CB -0.499 62.689 63.200 -0.020 0.000 0.764 175 S HN 0.860 nan 8.310 nan 0.000 0.514 176 E N 1.260 121.420 120.200 -0.066 0.000 2.114 176 E HA -0.185 4.345 4.350 0.301 0.000 0.199 176 E C 2.037 178.590 176.600 -0.078 0.000 1.008 176 E CA 1.421 57.770 56.400 -0.086 0.000 0.810 176 E CB 0.049 29.667 29.700 -0.138 0.000 0.739 176 E HN 0.446 nan 8.360 nan 0.000 0.456 177 K N -0.669 119.685 120.400 -0.077 0.000 2.078 177 K HA 0.034 4.534 4.320 0.301 0.000 0.203 177 K C 2.161 178.744 176.600 -0.028 0.000 1.043 177 K CA 0.814 57.067 56.287 -0.057 0.000 0.960 177 K CB -0.143 32.322 32.500 -0.059 0.000 0.761 177 K HN -0.054 nan 8.250 nan 0.000 0.448 178 V N 2.927 122.827 119.914 -0.023 0.000 2.277 178 V HA -0.327 3.974 4.120 0.301 0.000 0.253 178 V C 1.517 177.606 176.094 -0.007 0.000 1.067 178 V CA 2.275 64.569 62.300 -0.010 0.000 1.047 178 V CB -0.577 31.240 31.823 -0.010 0.000 0.649 178 V HN 0.302 nan 8.190 nan 0.000 0.447 179 D N -0.444 119.948 120.400 -0.013 0.000 2.144 179 D HA -0.099 4.722 4.640 0.301 0.000 0.200 179 D C 2.038 178.334 176.300 -0.006 0.000 0.978 179 D CA 1.049 55.043 54.000 -0.010 0.000 0.833 179 D CB -0.363 40.428 40.800 -0.014 0.000 0.961 179 D HN 0.345 nan 8.370 nan 0.000 0.470 180 V N 0.726 120.634 119.914 -0.010 0.000 2.515 180 V HA -0.167 4.133 4.120 0.301 0.000 0.250 180 V C 2.423 178.519 176.094 0.005 0.000 1.058 180 V CA 1.022 63.320 62.300 -0.004 0.000 1.064 180 V CB -0.379 31.440 31.823 -0.007 0.000 0.675 180 V HN 0.223 nan 8.190 nan 0.000 0.461 181 L N -0.460 120.766 121.223 0.005 0.000 2.023 181 L HA -0.094 4.427 4.340 0.301 0.000 0.205 181 L C 2.773 179.653 176.870 0.016 0.000 1.073 181 L CA 1.526 56.374 54.840 0.014 0.000 0.745 181 L CB -0.516 41.553 42.059 0.016 0.000 0.900 181 L HN 0.191 nan 8.230 nan 0.000 0.435 182 R N 0.074 120.581 120.500 0.012 0.000 2.193 182 R HA -0.078 4.442 4.340 0.301 0.000 0.229 182 R C 1.809 178.116 176.300 0.012 0.000 1.110 182 R CA 1.046 57.154 56.100 0.013 0.000 0.988 182 R CB -0.314 29.991 30.300 0.009 0.000 0.871 182 R HN 0.295 nan 8.270 nan 0.000 0.458 183 A N 0.173 122.999 122.820 0.010 0.000 2.307 183 A HA 0.158 4.659 4.320 0.301 0.000 0.218 183 A C 1.494 179.086 177.584 0.013 0.000 1.228 183 A CA 0.169 52.212 52.037 0.010 0.000 0.857 183 A CB 0.169 19.173 19.000 0.006 0.000 0.897 183 A HN 0.183 nan 8.150 nan 0.000 0.495 184 L N -2.390 118.843 121.223 0.017 0.000 2.817 184 L HA 0.313 4.834 4.340 0.301 0.000 0.248 184 L C 1.602 178.487 176.870 0.025 0.000 1.133 184 L CA 0.744 55.596 54.840 0.021 0.000 0.935 184 L CB 0.655 42.729 42.059 0.025 0.000 1.266 184 L HN 0.509 nan 8.230 nan 0.000 0.535 185 G N 0.114 108.929 108.800 0.024 0.000 2.213 185 G HA2 -0.261 3.879 3.960 0.301 0.000 0.226 185 G HA3 -0.261 3.879 3.960 0.301 0.000 0.226 185 G C 0.543 175.463 174.900 0.034 0.000 0.992 185 G CA -0.045 45.071 45.100 0.027 0.000 0.632 185 G HN 0.443 nan 8.290 nan 0.000 0.511 186 A N 0.142 122.984 122.820 0.035 0.000 2.492 186 A HA 0.536 5.037 4.320 0.301 0.000 0.236 186 A C 0.373 177.978 177.584 0.035 0.000 1.078 186 A CA 0.989 53.050 52.037 0.040 0.000 0.773 186 A CB 0.171 19.194 19.000 0.038 0.000 1.023 186 A HN 0.577 nan 8.150 nan 0.000 0.504 187 E N -0.122 120.101 120.200 0.039 0.000 2.238 187 E HA 0.536 5.066 4.350 0.301 0.000 0.267 187 E C -1.544 175.078 176.600 0.037 0.000 0.887 187 E CA -0.559 55.861 56.400 0.034 0.000 0.769 187 E CB 1.877 31.598 29.700 0.035 0.000 1.187 187 E HN 0.469 nan 8.360 nan 0.000 0.416 188 I N 1.809 122.397 120.570 0.030 0.000 2.404 188 I HA 0.186 4.536 4.170 0.301 0.000 0.293 188 I C -0.579 175.555 176.117 0.027 0.000 0.992 188 I CA -0.713 60.605 61.300 0.030 0.000 1.149 188 I CB 1.879 39.891 38.000 0.021 0.000 1.315 188 I HN 0.262 nan 8.210 nan 0.000 0.446 189 V N 6.406 126.341 119.914 0.035 0.000 2.266 189 V HA 0.332 4.633 4.120 0.301 0.000 0.266 189 V C 0.056 176.151 176.094 0.002 0.000 1.036 189 V CA -0.978 61.340 62.300 0.029 0.000 0.828 189 V CB 0.071 31.926 31.823 0.053 0.000 1.081 189 V HN 0.570 nan 8.190 nan 0.000 0.449 190 R N 2.116 122.604 120.500 -0.021 0.000 2.486 190 R HA 0.015 4.535 4.340 0.301 0.000 0.304 190 R C 0.555 176.789 176.300 -0.109 0.000 0.913 190 R CA 0.178 56.243 56.100 -0.059 0.000 1.124 190 R CB -0.547 29.731 30.300 -0.037 0.000 0.891 190 R HN 0.667 nan 8.270 nan 0.000 0.410 191 T N 3.041 117.460 114.554 -0.225 0.000 2.751 191 T HA 0.120 4.651 4.350 0.301 0.000 0.290 191 T C -1.600 173.013 174.700 -0.144 0.000 0.919 191 T CA -1.504 60.427 62.100 -0.281 0.000 1.136 191 T CB 0.860 69.324 68.868 -0.673 0.000 0.875 191 T HN 0.237 nan 8.240 nan 0.000 0.532 192 P HA -0.125 nan 4.420 nan 0.000 0.218 192 P C 1.180 178.452 177.300 -0.045 0.000 1.146 192 P CA 1.159 64.233 63.100 -0.044 0.000 0.813 192 P CB -0.160 31.529 31.700 -0.019 0.000 0.778 193 T N -1.974 112.544 114.554 -0.059 0.000 3.830 193 T HA -0.219 4.312 4.350 0.301 0.000 0.351 193 T C 0.415 175.104 174.700 -0.018 0.000 0.758 193 T CA 0.598 62.673 62.100 -0.042 0.000 1.857 193 T CB -1.789 67.045 68.868 -0.057 0.000 1.864 193 T HN 0.131 nan 8.240 nan 0.000 0.772 201 E N 0.983 121.205 120.200 0.036 0.000 2.264 201 E HA -0.048 4.482 4.350 0.301 0.000 0.223 201 E C 0.027 176.654 176.600 0.044 0.000 1.220 201 E CA 1.383 57.803 56.400 0.032 0.000 0.692 201 E CB -1.793 27.927 29.700 0.034 0.000 1.203 201 E HN 0.719 nan 8.360 nan 0.000 0.384 202 S N -0.141 115.598 115.700 0.064 0.000 3.598 202 S HA -0.222 4.428 4.470 0.301 0.000 0.633 202 S C -0.851 173.921 174.600 0.286 0.000 2.409 202 S CA 0.696 58.989 58.200 0.156 0.000 2.818 202 S CB -1.053 62.185 63.200 0.063 0.000 0.322 202 S HN 1.940 nan 8.310 nan 0.000 1.609 203 H N -0.118 118.940 119.070 -0.019 0.000 3.181 203 H HA 0.791 5.527 4.556 0.300 0.000 0.331 203 H C -1.032 174.289 175.328 -0.011 0.000 0.988 203 H CA -0.224 55.825 56.048 0.002 0.000 1.449 203 H CB 0.152 29.922 29.762 0.014 0.000 1.749 203 H HN 0.942 nan 8.280 nan 0.000 0.501 204 V N 2.109 121.947 119.914 -0.128 0.000 2.852 204 V HA 0.568 4.868 4.120 0.301 0.000 0.300 204 V C 0.863 176.955 176.094 -0.003 0.000 1.205 204 V CA 0.059 62.243 62.300 -0.194 0.000 0.940 204 V CB 1.368 33.049 31.823 -0.236 0.000 1.047 204 V HN 1.212 nan 8.190 nan 0.000 0.429 205 G N 3.262 112.150 108.800 0.147 0.000 5.219 205 G HA2 -0.275 3.866 3.960 0.301 0.000 0.267 205 G HA3 -0.275 3.866 3.960 0.301 0.000 0.267 205 G C 0.973 175.978 174.900 0.174 0.000 1.495 205 G CA 0.718 45.956 45.100 0.229 0.000 0.988 205 G HN 1.128 nan 8.290 nan 0.000 0.707 206 V N 1.984 121.986 119.914 0.146 0.000 2.313 206 V HA -0.119 4.181 4.120 0.301 0.000 0.253 206 V C 3.353 179.534 176.094 0.144 0.000 1.070 206 V CA 3.660 66.045 62.300 0.141 0.000 1.057 206 V CB -1.306 30.617 31.823 0.165 0.000 0.653 206 V HN 1.370 nan 8.190 nan 0.000 0.450 207 A N -1.782 121.127 122.820 0.149 0.000 1.855 207 A HA -0.171 4.330 4.320 0.301 0.000 0.213 207 A C 1.853 179.593 177.584 0.260 0.000 1.195 207 A CA 1.358 53.490 52.037 0.159 0.000 0.610 207 A CB -0.726 18.333 19.000 0.099 0.000 0.837 207 A HN 0.611 nan 8.150 nan 0.000 0.444 208 W N 0.143 121.457 121.300 0.023 0.000 2.825 208 W HA 0.119 4.960 4.660 0.301 0.000 0.243 208 W C 1.849 178.377 176.519 0.015 0.000 1.293 208 W CA 0.658 58.014 57.345 0.018 0.000 1.403 208 W CB 0.022 29.494 29.460 0.020 0.000 1.134 208 W HN 0.274 nan 8.180 nan 0.000 0.666 209 R N 0.161 120.781 120.500 0.200 0.000 2.613 209 R HA 0.162 4.682 4.340 0.301 0.000 0.361 209 R C 0.638 176.980 176.300 0.070 0.000 1.072 209 R CA 0.093 56.253 56.100 0.101 0.000 1.089 209 R CB -0.166 30.196 30.300 0.104 0.000 1.343 209 R HN 0.255 nan 8.270 nan 0.000 0.571 210 L N -0.625 120.644 121.223 0.077 0.000 3.227 210 L HA 0.137 4.657 4.340 0.301 0.000 0.287 210 L C 1.827 178.716 176.870 0.032 0.000 1.161 210 L CA -0.037 54.834 54.840 0.053 0.000 1.048 210 L CB 0.141 42.242 42.059 0.069 0.000 1.541 210 L HN -0.044 nan 8.230 nan 0.000 0.590 211 K N 1.671 122.097 120.400 0.043 0.000 1.978 211 K HA -0.171 4.329 4.320 0.301 0.000 0.214 211 K C 1.579 178.148 176.600 -0.051 0.000 1.049 211 K CA 2.373 58.662 56.287 0.004 0.000 0.939 211 K CB -0.476 32.027 32.500 0.006 0.000 0.721 211 K HN 0.491 nan 8.250 nan 0.000 0.441 212 N N 0.910 119.571 118.700 -0.065 0.000 2.084 212 N HA -0.188 4.733 4.740 0.301 0.000 0.190 212 N C 1.623 177.105 175.510 -0.047 0.000 1.030 212 N CA 1.257 54.264 53.050 -0.072 0.000 0.849 212 N CB -0.631 37.807 38.487 -0.081 0.000 1.012 212 N HN 0.357 nan 8.380 nan 0.000 0.423 213 E N 0.560 120.744 120.200 -0.027 0.000 2.273 213 E HA -0.024 4.507 4.350 0.301 0.000 0.198 213 E C 0.226 176.816 176.600 -0.017 0.000 1.002 213 E CA 0.586 56.977 56.400 -0.015 0.000 0.828 213 E CB -0.033 29.667 29.700 0.001 0.000 0.747 213 E HN 0.487 nan 8.360 nan 0.000 0.491 214 I N 1.695 122.250 120.570 -0.025 0.000 2.359 214 I HA 0.206 4.556 4.170 0.301 0.000 0.284 214 I C -2.449 173.636 176.117 -0.054 0.000 1.018 214 I CA -2.532 58.751 61.300 -0.028 0.000 1.173 214 I CB 1.419 39.409 38.000 -0.017 0.000 1.326 214 I HN -0.349 nan 8.210 nan 0.000 0.462 215 P HA 0.003 nan 4.420 nan 0.000 0.262 215 P C 0.171 177.428 177.300 -0.072 0.000 1.182 215 P CA 0.517 63.585 63.100 -0.053 0.000 0.761 215 P CB 0.254 31.937 31.700 -0.028 0.000 0.795 216 N N -0.443 118.186 118.700 -0.120 0.000 2.901 216 N HA -0.122 4.799 4.740 0.301 0.000 0.248 216 N C -0.474 174.833 175.510 -0.339 0.000 1.044 216 N CA 0.821 53.771 53.050 -0.166 0.000 0.847 216 N CB -1.195 37.272 38.487 -0.033 0.000 1.127 216 N HN 0.331 nan 8.380 nan 0.000 0.562 217 S N -0.051 115.430 115.700 -0.364 0.000 2.624 217 S HA 0.489 5.139 4.470 0.301 0.000 0.263 217 S C 0.005 174.187 174.600 -0.697 0.000 1.287 217 S CA -0.092 57.909 58.200 -0.332 0.000 0.990 217 S CB 1.378 64.490 63.200 -0.146 0.000 0.950 217 S HN 0.261 nan 8.310 nan 0.000 0.561 218 H N -0.712 118.360 119.070 0.003 0.000 3.003 218 H HA 0.407 5.143 4.556 0.301 0.000 0.327 218 H C -1.260 174.097 175.328 0.048 0.000 1.353 218 H CA -0.658 55.394 56.048 0.008 0.000 1.142 218 H CB 0.919 30.657 29.762 -0.040 0.000 1.864 218 H HN 0.409 nan 8.280 nan 0.000 0.529 219 I N 2.842 123.546 120.570 0.224 0.000 2.796 219 I HA 0.089 4.440 4.170 0.301 0.000 0.277 219 I C -0.371 175.835 176.117 0.149 0.000 1.331 219 I CA -0.318 61.096 61.300 0.191 0.000 0.983 219 I CB 0.862 39.032 38.000 0.284 0.000 1.410 219 I HN 0.147 nan 8.210 nan 0.000 0.561 220 L N 3.782 125.055 121.223 0.084 0.000 2.654 220 L HA 0.001 4.521 4.340 0.301 0.000 0.271 220 L C 0.455 177.351 176.870 0.044 0.000 1.169 220 L CA 0.591 55.455 54.840 0.040 0.000 0.947 220 L CB -0.226 41.830 42.059 -0.005 0.000 1.232 220 L HN 0.419 nan 8.230 nan 0.000 0.486 221 D N 3.387 123.822 120.400 0.058 0.000 2.380 221 D HA 0.068 4.888 4.640 0.301 0.000 0.230 221 D C 1.078 177.375 176.300 -0.004 0.000 1.154 221 D CA -0.382 53.654 54.000 0.059 0.000 0.859 221 D CB 1.201 42.062 40.800 0.101 0.000 1.045 221 D HN 0.593 nan 8.370 nan 0.000 0.495 222 Q N 2.675 122.414 119.800 -0.103 0.000 2.226 222 Q HA -0.210 4.311 4.340 0.301 0.000 0.204 222 Q C 0.729 176.541 176.000 -0.314 0.000 0.975 222 Q CA 1.414 57.061 55.803 -0.260 0.000 0.866 222 Q CB -0.295 28.185 28.738 -0.431 0.000 0.915 222 Q HN 0.542 nan 8.270 nan 0.000 0.440 223 Y N 0.066 120.320 120.300 -0.077 0.000 2.544 223 Y HA 0.176 4.908 4.550 0.303 0.000 0.286 223 Y C 1.969 177.855 175.900 -0.023 0.000 1.141 223 Y CA 0.440 58.496 58.100 -0.073 0.000 1.299 223 Y CB 0.339 38.752 38.460 -0.078 0.000 1.030 223 Y HN 0.036 nan 8.280 nan 0.000 0.543 224 R N -1.304 119.259 120.500 0.105 0.000 2.320 224 R HA 0.110 4.630 4.340 0.301 0.000 0.193 224 R C 0.195 176.519 176.300 0.040 0.000 0.885 224 R CA -0.188 55.960 56.100 0.079 0.000 1.085 224 R CB 0.063 30.422 30.300 0.098 0.000 1.253 224 R HN 0.040 nan 8.270 nan 0.000 0.636 225 N N 1.639 120.352 118.700 0.022 0.000 2.301 225 N HA -0.094 4.827 4.740 0.301 0.000 0.267 225 N C 0.545 176.035 175.510 -0.033 0.000 1.304 225 N CA 0.315 53.363 53.050 -0.003 0.000 0.851 225 N CB 1.343 39.818 38.487 -0.019 0.000 1.070 225 N HN 0.289 nan 8.380 nan 0.000 0.483 226 A N 2.931 125.728 122.820 -0.039 0.000 2.015 226 A HA -0.094 4.407 4.320 0.301 0.000 0.219 226 A C 2.168 179.676 177.584 -0.126 0.000 1.163 226 A CA 1.024 53.001 52.037 -0.101 0.000 0.646 226 A CB -0.123 18.804 19.000 -0.121 0.000 0.806 226 A HN 0.676 nan 8.150 nan 0.000 0.448 227 S N 0.661 116.309 115.700 -0.087 0.000 2.402 227 S HA -0.207 4.444 4.470 0.301 0.000 0.233 227 S C 2.017 176.551 174.600 -0.110 0.000 1.030 227 S CA 1.327 59.475 58.200 -0.087 0.000 1.003 227 S CB -0.432 62.730 63.200 -0.062 0.000 0.813 227 S HN 0.779 nan 8.310 nan 0.000 0.477 228 N N 1.981 120.618 118.700 -0.105 0.000 2.047 228 N HA -0.036 4.884 4.740 0.301 0.000 0.193 228 N C -1.006 174.441 175.510 -0.105 0.000 1.055 228 N CA 1.501 54.482 53.050 -0.115 0.000 0.847 228 N CB -1.215 37.223 38.487 -0.081 0.000 1.038 228 N HN 0.199 nan 8.380 nan 0.000 0.427 229 P HA -0.128 nan 4.420 nan 0.000 0.216 229 P C 1.943 179.219 177.300 -0.040 0.000 1.150 229 P CA 1.061 64.141 63.100 -0.034 0.000 0.837 229 P CB -0.092 31.549 31.700 -0.098 0.000 0.786 230 L N -0.303 120.863 121.223 -0.095 0.000 1.990 230 L HA -0.230 4.291 4.340 0.301 0.000 0.213 230 L C 2.859 179.759 176.870 0.049 0.000 1.072 230 L CA 1.931 56.759 54.840 -0.019 0.000 0.755 230 L CB -1.432 40.575 42.059 -0.087 0.000 0.889 230 L HN -0.028 nan 8.230 nan 0.000 0.432 231 A N -0.400 122.358 122.820 -0.103 0.000 1.869 231 A HA -0.294 4.207 4.320 0.301 0.000 0.218 231 A C 2.075 179.552 177.584 -0.179 0.000 1.203 231 A CA 2.117 54.036 52.037 -0.196 0.000 0.638 231 A CB -1.101 17.665 19.000 -0.390 0.000 0.831 231 A HN 0.509 nan 8.150 nan 0.000 0.450 232 H N -2.930 116.150 119.070 0.018 0.000 2.491 232 H HA -0.105 4.630 4.556 0.297 0.000 0.290 232 H C 1.812 177.154 175.328 0.023 0.000 1.050 232 H CA 1.621 57.669 56.048 0.001 0.000 1.309 232 H CB -0.404 29.346 29.762 -0.019 0.000 1.392 232 H HN 0.771 nan 8.280 nan 0.000 0.554 233 Y N 1.435 121.738 120.300 0.004 0.000 2.269 233 Y HA -0.073 4.658 4.550 0.300 0.000 0.294 233 Y C 1.942 177.831 175.900 -0.018 0.000 1.120 233 Y CA 1.044 59.129 58.100 -0.027 0.000 1.159 233 Y CB 0.206 38.633 38.460 -0.055 0.000 1.024 233 Y HN -0.023 nan 8.280 nan 0.000 0.532 234 D N -0.939 119.471 120.400 0.016 0.000 2.149 234 D HA -0.096 4.724 4.640 0.301 0.000 0.206 234 D C 1.985 178.235 176.300 -0.083 0.000 0.967 234 D CA 2.154 56.119 54.000 -0.058 0.000 0.848 234 D CB 0.016 40.882 40.800 0.109 0.000 0.998 234 D HN 0.516 nan 8.370 nan 0.000 0.474 235 T N -2.013 112.515 114.554 -0.042 0.000 2.980 235 T HA -0.000 4.531 4.350 0.301 0.000 0.239 235 T C 2.113 176.799 174.700 -0.025 0.000 1.011 235 T CA 0.907 62.987 62.100 -0.034 0.000 1.171 235 T CB -0.628 68.227 68.868 -0.022 0.000 0.873 235 T HN -0.144 nan 8.240 nan 0.000 0.431 236 T N 2.847 117.411 114.554 0.016 0.000 2.622 236 T HA 0.042 4.573 4.350 0.301 0.000 0.266 236 T C 2.392 177.087 174.700 -0.010 0.000 1.047 236 T CA 1.562 63.690 62.100 0.046 0.000 1.159 236 T CB -1.008 67.968 68.868 0.180 0.000 0.863 236 T HN 0.556 nan 8.240 nan 0.000 0.422 237 A N 1.186 123.990 122.820 -0.027 0.000 2.186 237 A HA -0.139 4.361 4.320 0.301 0.000 0.219 237 A C 1.909 179.426 177.584 -0.112 0.000 1.159 237 A CA 1.550 53.539 52.037 -0.080 0.000 0.680 237 A CB -0.407 18.516 19.000 -0.129 0.000 0.787 237 A HN 0.352 nan 8.150 nan 0.000 0.467 238 D N -1.135 119.203 120.400 -0.103 0.000 2.379 238 D HA 0.033 4.854 4.640 0.301 0.000 0.218 238 D C 1.902 178.165 176.300 -0.063 0.000 1.006 238 D CA 0.646 54.587 54.000 -0.097 0.000 0.893 238 D CB -0.090 40.646 40.800 -0.108 0.000 1.019 238 D HN 0.590 nan 8.370 nan 0.000 0.503 239 E N 0.903 121.074 120.200 -0.048 0.000 2.031 239 E HA -0.114 4.417 4.350 0.301 0.000 0.193 239 E C 2.255 178.832 176.600 -0.038 0.000 0.994 239 E CA 0.631 57.009 56.400 -0.036 0.000 0.800 239 E CB -0.006 29.678 29.700 -0.026 0.000 0.752 239 E HN 0.235 nan 8.360 nan 0.000 0.447 240 I N 1.147 121.691 120.570 -0.043 0.000 2.181 240 I HA -0.356 3.994 4.170 0.301 0.000 0.247 240 I C 2.416 178.507 176.117 -0.043 0.000 1.081 240 I CA 1.283 62.556 61.300 -0.046 0.000 1.340 240 I CB -0.367 37.601 38.000 -0.053 0.000 1.036 240 I HN 0.157 nan 8.210 nan 0.000 0.417 241 L N -0.460 120.735 121.223 -0.047 0.000 2.007 241 L HA -0.185 4.336 4.340 0.301 0.000 0.205 241 L C 2.661 179.509 176.870 -0.036 0.000 1.073 241 L CA 1.058 55.872 54.840 -0.043 0.000 0.744 241 L CB -0.654 41.374 42.059 -0.052 0.000 0.898 241 L HN 0.236 nan 8.230 nan 0.000 0.435 242 Q N -0.057 119.721 119.800 -0.037 0.000 2.297 242 Q HA -0.240 4.280 4.340 0.301 0.000 0.208 242 Q C 1.982 177.967 176.000 -0.025 0.000 0.981 242 Q CA 1.527 57.313 55.803 -0.030 0.000 0.876 242 Q CB 0.058 28.779 28.738 -0.029 0.000 0.921 242 Q HN 0.480 nan 8.270 nan 0.000 0.446 243 Q N -1.164 118.620 119.800 -0.026 0.000 1.961 243 Q HA -0.056 4.464 4.340 0.301 0.000 0.197 243 Q C 2.196 178.184 176.000 -0.021 0.000 0.977 243 Q CA 1.686 57.475 55.803 -0.022 0.000 0.830 243 Q CB -0.185 28.538 28.738 -0.024 0.000 0.896 243 Q HN 0.390 nan 8.270 nan 0.000 0.437 244 C N 1.174 120.460 119.300 -0.024 0.000 2.413 244 C HA -0.110 4.531 4.460 0.301 0.000 0.292 244 C C 0.243 175.222 174.990 -0.018 0.000 1.435 244 C CA 0.709 59.714 59.018 -0.022 0.000 1.791 244 C CB -0.990 26.735 27.740 -0.026 0.000 1.784 244 C HN 0.642 nan 8.230 nan 0.000 0.548 245 D N -2.082 118.307 120.400 -0.019 0.000 2.954 245 D HA -0.156 4.665 4.640 0.301 0.000 0.200 245 D C 1.226 177.516 176.300 -0.017 0.000 1.022 245 D CA 1.477 55.467 54.000 -0.016 0.000 1.003 245 D CB -1.467 39.326 40.800 -0.013 0.000 1.073 245 D HN 0.657 nan 8.370 nan 0.000 0.438 246 G N -0.414 108.373 108.800 -0.020 0.000 2.279 246 G HA2 -0.294 3.847 3.960 0.301 0.000 0.223 246 G HA3 -0.294 3.847 3.960 0.301 0.000 0.223 246 G C 0.169 175.058 174.900 -0.018 0.000 1.015 246 G CA 0.429 45.517 45.100 -0.020 0.000 0.621 246 G HN 0.277 nan 8.290 nan 0.000 0.506 247 K N 0.646 121.037 120.400 -0.016 0.000 2.211 247 K HA 0.866 5.366 4.320 0.301 0.000 0.275 247 K C -0.205 176.384 176.600 -0.018 0.000 1.024 247 K CA -0.249 56.029 56.287 -0.014 0.000 0.887 247 K CB 1.824 34.318 32.500 -0.011 0.000 1.084 247 K HN 0.376 nan 8.250 nan 0.000 0.463 248 L N 1.598 122.809 121.223 -0.019 0.000 2.518 248 L HA 0.409 4.930 4.340 0.301 0.000 0.257 248 L C -0.907 175.949 176.870 -0.022 0.000 0.980 248 L CA -0.302 54.523 54.840 -0.024 0.000 0.837 248 L CB 2.449 44.489 42.059 -0.031 0.000 1.410 248 L HN 0.704 nan 8.230 nan 0.000 0.410 249 D N 3.220 123.605 120.400 -0.025 0.000 2.469 249 D HA 0.226 5.047 4.640 0.301 0.000 0.213 249 D C -0.197 176.085 176.300 -0.029 0.000 1.135 249 D CA 0.321 54.308 54.000 -0.022 0.000 0.834 249 D CB 1.803 42.593 40.800 -0.017 0.000 1.009 249 D HN 0.370 nan 8.370 nan 0.000 0.507 250 M N 1.091 120.667 119.600 -0.041 0.000 2.523 250 M HA 0.234 4.895 4.480 0.301 0.000 0.287 250 M C -2.367 173.891 176.300 -0.071 0.000 1.160 250 M CA -0.731 54.535 55.300 -0.056 0.000 0.902 250 M CB 2.451 35.014 32.600 -0.062 0.000 1.752 250 M HN -0.122 nan 8.290 nan 0.000 0.504 251 L N 5.094 126.265 121.223 -0.086 0.000 2.488 251 L HA 0.510 5.030 4.340 0.301 0.000 0.250 251 L C -1.726 175.065 176.870 -0.132 0.000 1.280 251 L CA -0.318 54.461 54.840 -0.102 0.000 0.929 251 L CB 1.364 43.367 42.059 -0.093 0.000 1.200 251 L HN 0.469 nan 8.230 nan 0.000 0.495 252 V N 3.809 123.636 119.914 -0.146 0.000 2.403 252 V HA 0.574 4.875 4.120 0.301 0.000 0.265 252 V C 0.760 176.748 176.094 -0.176 0.000 1.034 252 V CA 0.598 62.790 62.300 -0.180 0.000 1.036 252 V CB 0.110 31.805 31.823 -0.213 0.000 1.032 252 V HN 0.838 nan 8.190 nan 0.000 0.478 253 A N 4.577 127.286 122.820 -0.185 0.000 2.385 253 A HA 0.712 5.212 4.320 0.301 0.000 0.290 253 A C 0.188 177.668 177.584 -0.174 0.000 1.094 253 A CA -0.434 51.498 52.037 -0.175 0.000 0.729 253 A CB 1.406 20.302 19.000 -0.174 0.000 1.194 253 A HN 0.863 nan 8.150 nan 0.000 0.442 254 S N 1.078 116.694 115.700 -0.141 0.000 2.584 254 S HA 0.493 5.144 4.470 0.301 0.000 0.270 254 S C 0.065 174.628 174.600 -0.061 0.000 1.346 254 S CA -0.314 57.828 58.200 -0.096 0.000 1.018 254 S CB 0.806 63.955 63.200 -0.086 0.000 0.899 254 S HN 1.039 nan 8.310 nan 0.000 0.542 255 V N 2.152 122.079 119.914 0.022 0.000 2.417 255 V HA 0.629 4.930 4.120 0.301 0.000 0.291 255 V C 1.094 177.246 176.094 0.098 0.000 1.024 255 V CA -0.128 62.218 62.300 0.077 0.000 0.861 255 V CB 0.908 32.865 31.823 0.224 0.000 0.985 255 V HN 1.135 nan 8.190 nan 0.000 0.436 256 G N 2.799 111.631 108.800 0.053 0.000 2.763 256 G HA2 0.113 4.253 3.960 0.301 0.000 0.205 256 G HA3 0.113 4.253 3.960 0.301 0.000 0.205 256 G C 0.886 175.799 174.900 0.022 0.000 1.137 256 G CA 0.977 46.109 45.100 0.052 0.000 0.839 256 G HN 0.728 nan 8.290 nan 0.000 0.596 257 T N -3.616 110.919 114.554 -0.030 0.000 3.144 257 T HA 0.420 4.950 4.350 0.301 0.000 0.290 257 T C 1.571 176.277 174.700 0.009 0.000 0.966 257 T CA 0.900 62.966 62.100 -0.057 0.000 0.907 257 T CB 0.649 69.368 68.868 -0.249 0.000 1.152 257 T HN 1.477 nan 8.240 nan 0.000 0.532 258 G N 0.948 109.768 108.800 0.032 0.000 2.155 258 G HA2 -0.234 3.906 3.960 0.301 0.000 0.257 258 G HA3 -0.234 3.906 3.960 0.301 0.000 0.257 258 G C 1.135 176.038 174.900 0.005 0.000 0.983 258 G CA 0.136 45.260 45.100 0.041 0.000 0.676 258 G HN 0.975 nan 8.290 nan 0.000 0.528 259 G N -0.306 108.494 108.800 0.001 0.000 2.443 259 G HA2 0.135 4.276 3.960 0.301 0.000 0.219 259 G HA3 0.135 4.276 3.960 0.301 0.000 0.219 259 G C 1.698 176.701 174.900 0.171 0.000 1.131 259 G CA 2.270 47.409 45.100 0.065 0.000 0.775 259 G HN 1.283 nan 8.290 nan 0.000 0.547 260 T N -1.613 112.913 114.554 -0.047 0.000 3.045 260 T HA 0.200 4.730 4.350 0.301 0.000 0.239 260 T C 2.345 176.957 174.700 -0.147 0.000 1.008 260 T CA 0.419 62.352 62.100 -0.277 0.000 1.143 260 T CB -0.178 68.379 68.868 -0.518 0.000 0.894 260 T HN 0.113 nan 8.240 nan 0.000 0.451 261 I N 1.905 122.398 120.570 -0.128 0.000 2.202 261 I HA -0.180 4.170 4.170 0.301 0.000 0.242 261 I C 2.290 178.349 176.117 -0.096 0.000 1.091 261 I CA 1.483 62.706 61.300 -0.128 0.000 1.368 261 I CB -0.280 37.623 38.000 -0.162 0.000 1.058 261 I HN 0.259 nan 8.210 nan 0.000 0.410 262 T N 0.354 114.865 114.554 -0.073 0.000 2.788 262 T HA -0.084 4.446 4.350 0.301 0.000 0.268 262 T C 1.727 176.362 174.700 -0.109 0.000 1.044 262 T CA 1.193 63.235 62.100 -0.097 0.000 1.139 262 T CB -0.855 67.964 68.868 -0.082 0.000 0.867 262 T HN 0.605 nan 8.240 nan 0.000 0.454 263 G N 1.517 110.301 108.800 -0.027 0.000 2.421 263 G HA2 -0.113 4.028 3.960 0.301 0.000 0.216 263 G HA3 -0.113 4.028 3.960 0.301 0.000 0.216 263 G C 1.514 176.478 174.900 0.107 0.000 1.171 263 G CA 0.544 45.685 45.100 0.068 0.000 0.775 263 G HN 0.498 nan 8.290 nan 0.000 0.543 264 I N 1.237 121.823 120.570 0.028 0.000 2.233 264 I HA -0.061 4.289 4.170 0.301 0.000 0.243 264 I C 3.297 179.403 176.117 -0.019 0.000 1.093 264 I CA 0.855 62.153 61.300 -0.005 0.000 1.380 264 I CB -0.349 37.620 38.000 -0.052 0.000 1.067 264 I HN 0.226 nan 8.210 nan 0.000 0.413 265 A N 1.104 123.892 122.820 -0.052 0.000 1.940 265 A HA -0.203 4.297 4.320 0.301 0.000 0.219 265 A C 2.415 179.973 177.584 -0.044 0.000 1.176 265 A CA 1.502 53.506 52.037 -0.055 0.000 0.631 265 A CB -0.579 18.372 19.000 -0.083 0.000 0.814 265 A HN 0.331 nan 8.150 nan 0.000 0.446 266 R N -1.029 119.400 120.500 -0.119 0.000 2.092 266 R HA -0.096 4.425 4.340 0.301 0.000 0.231 266 R C 2.236 178.623 176.300 0.144 0.000 1.119 266 R CA 1.566 57.526 56.100 -0.233 0.000 0.970 266 R CB -0.160 29.718 30.300 -0.703 0.000 0.864 266 R HN 0.471 nan 8.270 nan 0.000 0.440 267 K N 0.657 121.176 120.400 0.197 0.000 2.067 267 K HA -0.040 4.461 4.320 0.301 0.000 0.203 267 K C 1.839 178.470 176.600 0.052 0.000 1.048 267 K CA 0.759 57.110 56.287 0.107 0.000 0.954 267 K CB -0.193 32.197 32.500 -0.184 0.000 0.737 267 K HN -0.094 nan 8.250 nan 0.000 0.444 268 L N 1.567 122.803 121.223 0.022 0.000 1.970 268 L HA -0.155 4.365 4.340 0.301 0.000 0.212 268 L C 2.046 178.946 176.870 0.049 0.000 1.071 268 L CA 1.780 56.627 54.840 0.013 0.000 0.751 268 L CB -0.614 41.439 42.059 -0.009 0.000 0.889 268 L HN 0.119 nan 8.230 nan 0.000 0.432 269 K N 0.060 120.505 120.400 0.075 0.000 2.242 269 K HA -0.249 4.251 4.320 0.301 0.000 0.206 269 K C 1.769 178.448 176.600 0.131 0.000 1.045 269 K CA 2.040 58.395 56.287 0.112 0.000 0.930 269 K CB -0.182 32.422 32.500 0.173 0.000 0.726 269 K HN 0.686 nan 8.250 nan 0.000 0.462 270 E N -0.776 119.513 120.200 0.149 0.000 2.206 270 E HA 0.010 4.541 4.350 0.301 0.000 0.195 270 E C 1.622 178.264 176.600 0.070 0.000 0.935 270 E CA 0.097 56.576 56.400 0.131 0.000 0.875 270 E CB -0.084 29.734 29.700 0.198 0.000 0.841 270 E HN 0.077 nan 8.360 nan 0.000 0.477 271 K N -0.043 120.384 120.400 0.045 0.000 2.243 271 K HA 0.156 4.656 4.320 0.301 0.000 0.201 271 K C 0.209 176.815 176.600 0.010 0.000 1.051 271 K CA 0.400 56.696 56.287 0.014 0.000 0.970 271 K CB 0.498 32.991 32.500 -0.012 0.000 0.755 271 K HN 0.043 nan 8.250 nan 0.000 0.465 272 C N 1.836 121.145 119.300 0.014 0.000 2.647 272 C HA 0.374 5.015 4.460 0.301 0.000 0.273 272 C C -1.906 173.095 174.990 0.018 0.000 1.088 272 C CA -2.229 56.794 59.018 0.008 0.000 1.529 272 C CB 0.335 28.072 27.740 -0.005 0.000 1.810 272 C HN 0.209 nan 8.230 nan 0.000 0.422 273 P HA -0.040 nan 4.420 nan 0.000 0.215 273 P C 1.614 178.926 177.300 0.020 0.000 1.157 273 P CA 1.740 64.856 63.100 0.027 0.000 0.868 273 P CB 0.134 31.848 31.700 0.024 0.000 0.788 274 G N -1.145 107.663 108.800 0.012 0.000 2.443 274 G HA2 -0.197 3.944 3.960 0.301 0.000 0.219 274 G HA3 -0.197 3.944 3.960 0.301 0.000 0.219 274 G C 0.414 175.316 174.900 0.004 0.000 1.131 274 G CA 0.010 45.115 45.100 0.008 0.000 0.775 274 G HN 0.364 nan 8.290 nan 0.000 0.547 275 C N 2.910 122.210 119.300 0.001 0.000 2.592 275 C HA 0.306 4.946 4.460 0.301 0.000 0.408 275 C C 1.296 176.280 174.990 -0.011 0.000 1.436 275 C CA -1.074 57.938 59.018 -0.009 0.000 1.595 275 C CB -1.103 26.629 27.740 -0.014 0.000 2.487 275 C HN 0.391 nan 8.230 nan 0.000 0.610 276 R N 4.991 125.480 120.500 -0.017 0.000 2.707 276 R HA 0.461 4.981 4.340 0.301 0.000 0.270 276 R C -0.333 175.941 176.300 -0.044 0.000 1.083 276 R CA -0.241 55.846 56.100 -0.021 0.000 1.182 276 R CB 0.481 30.771 30.300 -0.017 0.000 1.084 276 R HN 0.600 nan 8.270 nan 0.000 0.528 277 I N 3.498 124.033 120.570 -0.058 0.000 2.542 277 I HA 0.244 4.595 4.170 0.301 0.000 0.278 277 I C -0.225 175.804 176.117 -0.147 0.000 1.069 277 I CA -0.548 60.690 61.300 -0.102 0.000 1.100 277 I CB 0.990 38.929 38.000 -0.102 0.000 1.204 277 I HN 0.359 nan 8.210 nan 0.000 0.470 278 I N 3.790 124.273 120.570 -0.145 0.000 2.499 278 I HA 0.566 4.916 4.170 0.301 0.000 0.296 278 I C 0.909 176.869 176.117 -0.261 0.000 0.992 278 I CA -0.200 61.014 61.300 -0.144 0.000 1.297 278 I CB 1.636 39.577 38.000 -0.097 0.000 1.410 278 I HN 0.510 nan 8.210 nan 0.000 0.507 279 G N 4.194 112.782 108.800 -0.352 0.000 2.495 279 G HA2 0.576 4.717 3.960 0.301 0.000 0.318 279 G HA3 0.576 4.717 3.960 0.301 0.000 0.318 279 G C -1.273 173.529 174.900 -0.162 0.000 1.257 279 G CA -0.343 44.452 45.100 -0.509 0.000 0.962 279 G HN 0.324 nan 8.290 nan 0.000 0.483 280 V N 2.001 121.864 119.914 -0.084 0.000 2.357 280 V HA 0.413 4.714 4.120 0.301 0.000 0.284 280 V C -0.794 175.370 176.094 0.116 0.000 1.018 280 V CA -0.479 61.839 62.300 0.030 0.000 0.841 280 V CB 1.425 33.203 31.823 -0.074 0.000 0.991 280 V HN 0.803 nan 8.190 nan 0.000 0.437 281 D N 6.355 126.864 120.400 0.183 0.000 2.619 281 D HA 0.595 5.416 4.640 0.301 0.000 0.241 281 D C -2.824 173.474 176.300 -0.004 0.000 1.087 281 D CA -1.630 52.459 54.000 0.150 0.000 0.851 281 D CB 3.370 44.325 40.800 0.259 0.000 1.474 281 D HN 0.280 nan 8.370 nan 0.000 0.478 282 P HA 0.233 nan 4.420 nan 0.000 0.288 282 P C -0.762 176.440 177.300 -0.164 0.000 1.267 282 P CA -0.517 62.416 63.100 -0.279 0.000 0.815 282 P CB 1.022 32.274 31.700 -0.746 0.000 0.989 283 E N 1.289 121.425 120.200 -0.107 0.000 2.271 283 E HA 0.324 4.854 4.350 0.301 0.000 0.255 283 E C 1.173 177.794 176.600 0.035 0.000 1.177 283 E CA 1.379 57.764 56.400 -0.025 0.000 0.946 283 E CB -0.866 28.827 29.700 -0.011 0.000 1.009 283 E HN 0.760 nan 8.360 nan 0.000 0.451 284 G N 2.131 110.981 108.800 0.084 0.000 3.511 284 G HA2 -0.167 3.974 3.960 0.301 0.000 0.218 284 G HA3 -0.167 3.974 3.960 0.301 0.000 0.218 284 G C 0.554 175.574 174.900 0.199 0.000 1.001 284 G CA 0.036 45.256 45.100 0.200 0.000 0.877 284 G HN 0.529 nan 8.290 nan 0.000 0.450 285 S N -0.273 115.529 115.700 0.170 0.000 2.632 285 S HA 0.638 5.289 4.470 0.301 0.000 0.267 285 S C 1.061 175.688 174.600 0.044 0.000 1.193 285 S CA 0.645 58.929 58.200 0.140 0.000 1.003 285 S CB 0.768 64.046 63.200 0.131 0.000 1.073 285 S HN 1.121 nan 8.310 nan 0.000 0.553 286 I N -1.466 119.113 120.570 0.015 0.000 4.481 286 I HA 0.336 4.687 4.170 0.301 0.000 0.353 286 I C 0.487 176.525 176.117 -0.131 0.000 1.296 286 I CA 0.270 61.539 61.300 -0.052 0.000 1.228 286 I CB -0.172 37.813 38.000 -0.025 0.000 1.725 286 I HN 0.388 nan 8.210 nan 0.000 0.608 287 L N 1.515 122.666 121.223 -0.120 0.000 2.622 287 L HA 0.373 4.894 4.340 0.301 0.000 0.233 287 L C 1.370 177.737 176.870 -0.838 0.000 1.156 287 L CA 0.416 55.109 54.840 -0.244 0.000 0.866 287 L CB -0.582 41.475 42.059 -0.004 0.000 0.980 287 L HN 0.444 nan 8.230 nan 0.000 0.448 288 A N 0.503 122.872 122.820 -0.751 0.000 2.279 288 A HA 0.569 5.070 4.320 0.301 0.000 0.303 288 A C -0.062 176.965 177.584 -0.929 0.000 1.108 288 A CA -0.397 50.930 52.037 -1.182 0.000 0.830 288 A CB 0.672 19.462 19.000 -0.349 0.000 1.106 288 A HN 0.233 nan 8.150 nan 0.000 0.493 289 E N 0.911 120.481 120.200 -1.049 0.000 2.288 289 E HA 0.429 4.960 4.350 0.301 0.000 0.268 289 E C -2.710 173.797 176.600 -0.156 0.000 0.885 289 E CA -1.953 54.185 56.400 -0.436 0.000 0.767 289 E CB 1.336 30.857 29.700 -0.297 0.000 1.220 289 E HN 0.407 nan 8.360 nan 0.000 0.427 290 P HA -0.104 nan 4.420 nan 0.000 0.270 290 P C 0.586 177.810 177.300 -0.125 0.000 1.221 290 P CA 0.207 63.255 63.100 -0.086 0.000 0.788 290 P CB 0.654 32.323 31.700 -0.052 0.000 0.904 291 E N 1.142 121.281 120.200 -0.102 0.000 2.150 291 E HA -0.211 4.319 4.350 0.301 0.000 0.193 291 E C 1.315 177.867 176.600 -0.080 0.000 0.985 291 E CA 1.636 57.975 56.400 -0.101 0.000 0.814 291 E CB -0.571 29.086 29.700 -0.072 0.000 0.752 291 E HN 0.342 nan 8.360 nan 0.000 0.466 292 E N 0.483 120.646 120.200 -0.062 0.000 2.097 292 E HA -0.171 4.359 4.350 0.301 0.000 0.196 292 E C 2.075 178.645 176.600 -0.050 0.000 1.000 292 E CA 1.387 57.758 56.400 -0.047 0.000 0.804 292 E CB -0.332 29.346 29.700 -0.037 0.000 0.740 292 E HN 0.314 nan 8.360 nan 0.000 0.454 293 L N 1.296 122.481 121.223 -0.062 0.000 1.948 293 L HA -0.126 4.395 4.340 0.301 0.000 0.212 293 L C 0.884 177.722 176.870 -0.053 0.000 1.074 293 L CA 0.946 55.751 54.840 -0.058 0.000 0.753 293 L CB -1.135 40.881 42.059 -0.071 0.000 0.888 293 L HN 0.264 nan 8.230 nan 0.000 0.432 294 N N 2.209 120.866 118.700 -0.072 0.000 2.483 294 N HA 0.001 4.922 4.740 0.301 0.000 0.264 294 N C -0.299 175.186 175.510 -0.042 0.000 1.197 294 N CA 0.349 53.364 53.050 -0.057 0.000 0.927 294 N CB 1.484 39.922 38.487 -0.081 0.000 1.065 294 N HN 0.302 nan 8.380 nan 0.000 0.461 295 Q N 1.021 120.808 119.800 -0.022 0.000 3.534 295 Q HA -0.011 4.510 4.340 0.301 0.000 0.139 295 Q C -2.202 173.796 176.000 -0.003 0.000 0.951 295 Q CA -0.140 55.655 55.803 -0.013 0.000 1.317 295 Q CB 0.022 28.748 28.738 -0.020 0.000 1.398 295 Q HN 0.915 nan 8.270 nan 0.000 0.621 296 T N 1.781 116.339 114.554 0.006 0.000 2.830 296 T HA 0.317 4.848 4.350 0.301 0.000 0.322 296 T C -1.372 173.337 174.700 0.015 0.000 1.501 296 T CA -0.400 61.706 62.100 0.011 0.000 1.036 296 T CB 1.328 70.206 68.868 0.016 0.000 1.379 296 T HN 0.400 nan 8.240 nan 0.000 0.493 297 E N 2.832 123.039 120.200 0.013 0.000 1.999 297 E HA 0.136 4.667 4.350 0.301 0.000 0.296 297 E C 0.365 176.979 176.600 0.023 0.000 1.187 297 E CA 0.240 56.647 56.400 0.012 0.000 1.229 297 E CB 0.328 30.031 29.700 0.007 0.000 1.131 297 E HN 0.628 nan 8.360 nan 0.000 0.478 298 Q N 0.292 120.114 119.800 0.038 0.000 1.988 298 Q HA 0.023 4.543 4.340 0.301 0.000 0.202 298 Q C 0.589 176.641 176.000 0.086 0.000 0.760 298 Q CA 0.168 56.010 55.803 0.066 0.000 0.940 298 Q CB 0.397 29.184 28.738 0.082 0.000 1.214 298 Q HN 0.169 nan 8.270 nan 0.000 0.432 299 T N 1.209 115.792 114.554 0.048 0.000 2.674 299 T HA -0.268 4.262 4.350 0.301 0.000 0.244 299 T C 0.915 175.610 174.700 -0.008 0.000 1.199 299 T CA 2.361 64.475 62.100 0.023 0.000 1.119 299 T CB -0.812 68.044 68.868 -0.020 0.000 0.825 299 T HN 0.668 nan 8.240 nan 0.000 0.476 300 T N 0.572 115.100 114.554 -0.043 0.000 2.902 300 T HA 0.640 5.171 4.350 0.301 0.000 0.283 300 T C -0.433 174.250 174.700 -0.028 0.000 1.009 300 T CA -1.051 60.947 62.100 -0.170 0.000 1.051 300 T CB 1.425 70.226 68.868 -0.112 0.000 0.999 300 T HN 0.517 nan 8.240 nan 0.000 0.474 301 Y N -0.282 120.071 120.300 0.089 0.000 3.048 301 Y HA 0.763 5.492 4.550 0.299 0.000 0.305 301 Y C 0.679 176.700 175.900 0.201 0.000 1.538 301 Y CA -1.302 56.871 58.100 0.122 0.000 1.082 301 Y CB 0.679 39.188 38.460 0.082 0.000 1.388 301 Y HN 0.445 nan 8.280 nan 0.000 0.557 302 E N -0.372 120.160 120.200 0.554 0.000 2.572 302 E HA 0.209 4.740 4.350 0.301 0.000 0.220 302 E C -0.449 176.526 176.600 0.624 0.000 0.945 302 E CA 0.083 56.844 56.400 0.602 0.000 1.070 302 E CB 1.317 31.538 29.700 0.867 0.000 1.090 302 E HN 0.347 nan 8.360 nan 0.000 0.506 303 V N 3.188 123.397 119.914 0.490 0.000 2.479 303 V HA 0.010 4.310 4.120 0.301 0.000 0.281 303 V C 0.395 176.740 176.094 0.419 0.000 1.031 303 V CA 0.307 62.796 62.300 0.315 0.000 1.038 303 V CB 0.334 32.151 31.823 -0.010 0.000 0.981 303 V HN 0.035 nan 8.190 nan 0.000 0.478 304 E N 3.679 124.116 120.200 0.396 0.000 2.146 304 E HA 0.580 5.110 4.350 0.301 0.000 0.282 304 E C 0.962 177.723 176.600 0.268 0.000 0.989 304 E CA 0.306 56.903 56.400 0.329 0.000 0.799 304 E CB 1.363 31.234 29.700 0.284 0.000 1.088 304 E HN 0.936 nan 8.360 nan 0.000 0.397 305 G N 3.034 111.977 108.800 0.238 0.000 2.284 305 G HA2 -0.193 3.947 3.960 0.301 0.000 0.201 305 G HA3 -0.193 3.947 3.960 0.301 0.000 0.201 305 G C 0.180 175.178 174.900 0.164 0.000 0.998 305 G CA -0.058 45.147 45.100 0.174 0.000 0.651 305 G HN 0.550 nan 8.290 nan 0.000 0.489 306 I N -1.600 119.097 120.570 0.211 0.000 2.797 306 I HA 0.823 5.174 4.170 0.301 0.000 0.307 306 I C 0.679 176.967 176.117 0.285 0.000 1.033 306 I CA -0.837 60.565 61.300 0.170 0.000 1.071 306 I CB 2.007 40.040 38.000 0.054 0.000 1.255 306 I HN 1.551 nan 8.210 nan 0.000 0.445 307 G N 1.777 110.726 108.800 0.247 0.000 3.138 307 G HA2 -0.196 3.944 3.960 0.301 0.000 0.685 307 G HA3 -0.196 3.944 3.960 0.301 0.000 0.685 307 G C -1.548 173.610 174.900 0.430 0.000 0.995 307 G CA -0.416 44.873 45.100 0.315 0.000 0.849 307 G HN 0.896 nan 8.290 nan 0.000 0.537 308 Y N 1.512 121.902 120.300 0.151 0.000 2.605 308 Y HA 0.517 5.248 4.550 0.302 0.000 0.343 308 Y C 1.366 177.282 175.900 0.027 0.000 1.036 308 Y CA -0.532 57.611 58.100 0.072 0.000 1.065 308 Y CB 1.664 40.183 38.460 0.098 0.000 1.288 308 Y HN 0.624 nan 8.280 nan 0.000 0.481 309 D N 0.309 120.500 120.400 -0.348 0.000 2.289 309 D HA -0.012 4.808 4.640 0.301 0.000 0.207 309 D C 0.406 176.728 176.300 0.037 0.000 0.966 309 D CA 0.818 54.690 54.000 -0.213 0.000 0.868 309 D CB -0.116 40.459 40.800 -0.375 0.000 0.943 309 D HN 0.283 nan 8.370 nan 0.000 0.514 310 F N 0.089 119.996 119.950 -0.072 0.000 2.251 310 F HA 0.435 5.143 4.527 0.302 0.000 0.302 310 F C 0.848 176.731 175.800 0.137 0.000 1.143 310 F CA -1.243 56.792 58.000 0.057 0.000 1.104 310 F CB 0.993 40.081 39.000 0.146 0.000 1.516 310 F HN -0.304 nan 8.300 nan 0.000 0.511 311 I N 1.819 122.588 120.570 0.332 0.000 2.750 311 I HA 0.218 4.569 4.170 0.301 0.000 0.279 311 I C -2.589 173.643 176.117 0.191 0.000 1.206 311 I CA -1.785 59.636 61.300 0.201 0.000 1.101 311 I CB 0.618 38.673 38.000 0.091 0.000 1.431 311 I HN 0.038 nan 8.210 nan 0.000 0.551 312 P HA -0.136 nan 4.420 nan 0.000 0.262 312 P C 1.356 178.739 177.300 0.139 0.000 1.151 312 P CA 0.720 63.959 63.100 0.232 0.000 0.757 312 P CB 0.546 32.385 31.700 0.230 0.000 0.754 313 T N -0.874 113.747 114.554 0.111 0.000 2.962 313 T HA -0.111 4.420 4.350 0.301 0.000 0.270 313 T C 1.320 176.058 174.700 0.063 0.000 1.088 313 T CA 1.438 63.581 62.100 0.073 0.000 1.127 313 T CB -0.963 67.941 68.868 0.060 0.000 0.883 313 T HN 0.189 nan 8.240 nan 0.000 0.493 314 V N -0.285 119.667 119.914 0.064 0.000 2.809 314 V HA 0.267 4.567 4.120 0.301 0.000 0.256 314 V C 1.252 177.360 176.094 0.024 0.000 1.080 314 V CA 0.061 62.376 62.300 0.025 0.000 1.102 314 V CB -1.336 30.486 31.823 -0.002 0.000 0.705 314 V HN 0.504 nan 8.190 nan 0.000 0.475 315 L N 2.077 123.336 121.223 0.061 0.000 2.312 315 L HA 0.666 5.186 4.340 0.301 0.000 0.281 315 L C -0.718 176.200 176.870 0.080 0.000 1.070 315 L CA -0.082 54.804 54.840 0.077 0.000 0.805 315 L CB 1.123 43.260 42.059 0.130 0.000 1.174 315 L HN 0.221 nan 8.230 nan 0.000 0.434 316 D N 2.750 123.194 120.400 0.072 0.000 2.454 316 D HA 0.294 5.115 4.640 0.301 0.000 0.247 316 D C 0.694 177.078 176.300 0.140 0.000 1.129 316 D CA -0.425 53.625 54.000 0.083 0.000 0.877 316 D CB 1.066 41.883 40.800 0.028 0.000 1.082 316 D HN 0.527 nan 8.370 nan 0.000 0.537 317 R N 1.164 121.785 120.500 0.203 0.000 2.303 317 R HA -0.032 4.488 4.340 0.301 0.000 0.225 317 R C 1.726 178.182 176.300 0.260 0.000 1.114 317 R CA 1.181 57.477 56.100 0.327 0.000 1.007 317 R CB -0.158 30.296 30.300 0.257 0.000 0.861 317 R HN 0.404 nan 8.270 nan 0.000 0.471 318 T N -0.101 114.561 114.554 0.181 0.000 2.614 318 T HA -0.139 4.392 4.350 0.301 0.000 0.263 318 T C 1.874 176.666 174.700 0.153 0.000 1.055 318 T CA 1.817 64.018 62.100 0.170 0.000 1.162 318 T CB -0.347 68.634 68.868 0.188 0.000 0.863 318 T HN 0.242 nan 8.240 nan 0.000 0.414 319 V N 0.744 120.733 119.914 0.125 0.000 2.794 319 V HA -0.022 4.279 4.120 0.301 0.000 0.260 319 V C 1.205 177.317 176.094 0.030 0.000 1.103 319 V CA 0.536 62.884 62.300 0.081 0.000 1.125 319 V CB -1.578 30.235 31.823 -0.017 0.000 0.702 319 V HN 0.220 nan 8.190 nan 0.000 0.494 320 V N 2.348 122.277 119.914 0.024 0.000 2.572 320 V HA 0.114 4.415 4.120 0.301 0.000 0.291 320 V C 1.134 177.210 176.094 -0.030 0.000 1.039 320 V CA 0.386 62.630 62.300 -0.093 0.000 1.055 320 V CB 0.847 32.549 31.823 -0.203 0.000 0.969 320 V HN 0.479 nan 8.190 nan 0.000 0.482 321 D N 3.165 123.520 120.400 -0.075 0.000 2.350 321 D HA 0.149 4.970 4.640 0.301 0.000 0.213 321 D C 0.617 176.918 176.300 0.002 0.000 1.031 321 D CA 0.530 54.524 54.000 -0.009 0.000 0.861 321 D CB 0.875 41.671 40.800 -0.008 0.000 0.926 321 D HN 0.605 nan 8.370 nan 0.000 0.520 322 K N -0.582 119.766 120.400 -0.087 0.000 2.809 322 K HA 0.245 4.745 4.320 0.301 0.000 0.293 322 K C -2.166 174.295 176.600 -0.232 0.000 1.061 322 K CA -0.637 55.640 56.287 -0.017 0.000 0.837 322 K CB 0.903 33.417 32.500 0.024 0.000 1.524 322 K HN -0.180 nan 8.250 nan 0.000 0.370 323 W N 1.027 122.306 121.300 -0.034 0.000 2.998 323 W HA 0.537 5.378 4.660 0.301 0.000 0.335 323 W C -1.211 175.227 176.519 -0.135 0.000 1.110 323 W CA -0.404 56.934 57.345 -0.012 0.000 1.230 323 W CB 1.232 30.673 29.460 -0.033 0.000 1.405 323 W HN 0.247 nan 8.180 nan 0.000 0.493 324 F N 2.957 122.984 119.950 0.129 0.000 2.495 324 F HA 0.452 5.160 4.527 0.302 0.000 0.327 324 F C 0.430 176.256 175.800 0.044 0.000 1.103 324 F CA -1.222 56.804 58.000 0.044 0.000 0.949 324 F CB 1.630 40.604 39.000 -0.044 0.000 1.142 324 F HN -0.137 nan 8.300 nan 0.000 0.457 325 K N 2.671 123.152 120.400 0.135 0.000 2.296 325 K HA 0.234 4.735 4.320 0.301 0.000 0.257 325 K C 0.064 176.677 176.600 0.022 0.000 1.088 325 K CA -0.206 56.119 56.287 0.063 0.000 0.980 325 K CB 1.178 33.688 32.500 0.017 0.000 1.430 325 K HN 0.614 nan 8.250 nan 0.000 0.441 326 S N 2.497 118.185 115.700 -0.021 0.000 2.634 326 S HA 0.299 4.950 4.470 0.301 0.000 0.261 326 S C 0.235 174.756 174.600 -0.132 0.000 1.271 326 S CA -0.287 57.856 58.200 -0.095 0.000 0.985 326 S CB 0.574 63.676 63.200 -0.164 0.000 0.968 326 S HN 0.744 nan 8.310 nan 0.000 0.568 327 N N 0.036 118.647 118.700 -0.149 0.000 2.629 327 N HA 0.411 5.331 4.740 0.301 0.000 0.279 327 N C -0.050 175.329 175.510 -0.217 0.000 1.344 327 N CA -0.631 52.335 53.050 -0.141 0.000 0.789 327 N CB 0.404 38.861 38.487 -0.050 0.000 1.508 327 N HN 0.353 nan 8.380 nan 0.000 0.516 328 D N -0.025 120.274 120.400 -0.168 0.000 2.088 328 D HA -0.173 4.648 4.640 0.301 0.000 0.191 328 D C 1.235 177.305 176.300 -0.383 0.000 0.992 328 D CA 1.640 55.443 54.000 -0.328 0.000 0.831 328 D CB -0.353 40.503 40.800 0.093 0.000 0.973 328 D HN 0.791 nan 8.370 nan 0.000 0.447 329 E N 1.005 121.240 120.200 0.057 0.000 2.072 329 E HA -0.289 4.241 4.350 0.301 0.000 0.218 329 E C 1.953 178.573 176.600 0.033 0.000 1.051 329 E CA 2.486 58.986 56.400 0.166 0.000 0.880 329 E CB -0.378 29.463 29.700 0.235 0.000 0.783 329 E HN 0.557 nan 8.360 nan 0.000 0.473 330 E N 0.024 120.236 120.200 0.020 0.000 2.077 330 E HA -0.222 4.308 4.350 0.301 0.000 0.193 330 E C 2.184 178.792 176.600 0.014 0.000 0.989 330 E CA 1.253 57.702 56.400 0.081 0.000 0.800 330 E CB -0.540 29.171 29.700 0.017 0.000 0.746 330 E HN 0.307 nan 8.360 nan 0.000 0.452 331 A N 1.433 124.114 122.820 -0.233 0.000 1.881 331 A HA -0.213 4.287 4.320 0.301 0.000 0.219 331 A C 2.135 179.593 177.584 -0.211 0.000 1.215 331 A CA 1.988 53.812 52.037 -0.355 0.000 0.648 331 A CB -1.322 17.284 19.000 -0.656 0.000 0.832 331 A HN 0.458 nan 8.150 nan 0.000 0.455 332 F N -0.262 119.572 119.950 -0.193 0.000 2.206 332 F HA -0.133 4.573 4.527 0.299 0.000 0.298 332 F C 2.830 178.617 175.800 -0.022 0.000 1.090 332 F CA 0.965 58.837 58.000 -0.213 0.000 1.323 332 F CB -0.666 38.181 39.000 -0.255 0.000 1.028 332 F HN 0.159 nan 8.300 nan 0.000 0.492 333 T N 0.512 115.190 114.554 0.206 0.000 2.665 333 T HA -0.226 4.305 4.350 0.301 0.000 0.268 333 T C 1.489 176.251 174.700 0.104 0.000 1.035 333 T CA 1.568 63.767 62.100 0.164 0.000 1.151 333 T CB -0.540 68.438 68.868 0.184 0.000 0.862 333 T HN 0.085 nan 8.240 nan 0.000 0.438 334 F N 1.076 121.020 119.950 -0.011 0.000 2.558 334 F HA 0.268 4.973 4.527 0.298 0.000 0.298 334 F C 2.330 178.114 175.800 -0.027 0.000 1.119 334 F CA 0.065 58.040 58.000 -0.042 0.000 1.451 334 F CB -0.657 38.267 39.000 -0.127 0.000 1.091 334 F HN 0.124 nan 8.300 nan 0.000 0.563 335 A N 0.468 123.377 122.820 0.147 0.000 1.841 335 A HA -0.175 4.326 4.320 0.301 0.000 0.214 335 A C 2.279 179.971 177.584 0.181 0.000 1.195 335 A CA 1.481 53.574 52.037 0.092 0.000 0.611 335 A CB -0.639 18.302 19.000 -0.100 0.000 0.835 335 A HN 0.235 nan 8.150 nan 0.000 0.443 336 R N -1.304 119.329 120.500 0.222 0.000 2.127 336 R HA -0.051 4.469 4.340 0.301 0.000 0.238 336 R C 2.206 178.541 176.300 0.058 0.000 1.134 336 R CA 1.585 57.769 56.100 0.141 0.000 0.975 336 R CB -0.371 30.000 30.300 0.119 0.000 0.865 336 R HN 0.672 nan 8.270 nan 0.000 0.447 337 M N 0.056 119.675 119.600 0.032 0.000 2.229 337 M HA -0.112 4.548 4.480 0.301 0.000 0.264 337 M C 1.561 177.865 176.300 0.006 0.000 1.063 337 M CA 1.478 56.765 55.300 -0.021 0.000 1.114 337 M CB 0.147 32.667 32.600 -0.134 0.000 1.387 337 M HN 0.163 nan 8.290 nan 0.000 0.420 338 L N -0.302 120.943 121.223 0.036 0.000 2.275 338 L HA -0.166 4.354 4.340 0.301 0.000 0.215 338 L C 1.997 178.878 176.870 0.019 0.000 1.119 338 L CA 0.788 55.651 54.840 0.038 0.000 0.790 338 L CB -0.343 41.747 42.059 0.051 0.000 0.919 338 L HN 0.386 nan 8.230 nan 0.000 0.443 339 I N -0.695 119.882 120.570 0.011 0.000 2.368 339 I HA -0.123 4.228 4.170 0.301 0.000 0.238 339 I C 2.686 178.798 176.117 -0.009 0.000 1.076 339 I CA 0.880 62.172 61.300 -0.014 0.000 1.397 339 I CB -0.462 37.521 38.000 -0.028 0.000 1.141 339 I HN 0.077 nan 8.210 nan 0.000 0.430 340 A N -0.156 122.661 122.820 -0.005 0.000 2.084 340 A HA -0.244 4.257 4.320 0.301 0.000 0.221 340 A C 2.177 179.761 177.584 -0.000 0.000 1.161 340 A CA 1.833 53.867 52.037 -0.005 0.000 0.653 340 A CB -0.416 18.581 19.000 -0.005 0.000 0.802 340 A HN 0.561 nan 8.150 nan 0.000 0.457 341 Q N -2.339 117.464 119.800 0.005 0.000 2.606 341 Q HA 0.040 4.561 4.340 0.301 0.000 0.215 341 Q C 1.529 177.541 176.000 0.020 0.000 0.908 341 Q CA 0.362 56.172 55.803 0.012 0.000 0.908 341 Q CB 0.227 28.973 28.738 0.014 0.000 1.120 341 Q HN 0.471 nan 8.270 nan 0.000 0.628 342 E N -0.324 119.892 120.200 0.026 0.000 2.400 342 E HA 0.068 4.598 4.350 0.301 0.000 0.195 342 E C 0.596 177.222 176.600 0.042 0.000 1.012 342 E CA 0.729 57.153 56.400 0.040 0.000 0.875 342 E CB 0.832 30.563 29.700 0.051 0.000 0.859 342 E HN 0.532 nan 8.360 nan 0.000 0.498 343 G N 1.683 110.498 108.800 0.024 0.000 2.182 343 G HA2 -0.266 3.874 3.960 0.301 0.000 0.248 343 G HA3 -0.266 3.874 3.960 0.301 0.000 0.248 343 G C 0.017 174.923 174.900 0.011 0.000 1.042 343 G CA 0.253 45.363 45.100 0.017 0.000 0.775 343 G HN 0.163 nan 8.290 nan 0.000 0.501 344 L N 0.028 121.244 121.223 -0.011 0.000 2.282 344 L HA 0.489 5.009 4.340 0.301 0.000 0.288 344 L C 1.014 177.717 176.870 -0.279 0.000 1.033 344 L CA -0.901 53.891 54.840 -0.081 0.000 0.807 344 L CB 1.495 43.606 42.059 0.085 0.000 1.209 344 L HN 0.036 nan 8.230 nan 0.000 0.423 345 L N 4.177 125.063 121.223 -0.561 0.000 2.583 345 L HA 0.145 4.665 4.340 0.301 0.000 0.239 345 L C 0.696 177.154 176.870 -0.688 0.000 1.347 345 L CA -0.507 54.036 54.840 -0.495 0.000 1.246 345 L CB -0.530 41.288 42.059 -0.402 0.000 1.496 345 L HN 0.756 nan 8.230 nan 0.000 0.413 346 C N -1.506 117.527 119.300 -0.447 0.000 2.596 346 C HA 0.922 5.563 4.460 0.301 0.000 0.372 346 C C 0.985 175.952 174.990 -0.039 0.000 1.881 346 C CA -0.376 58.511 59.018 -0.218 0.000 1.902 346 C CB 0.364 28.144 27.740 0.068 0.000 1.922 346 C HN 0.528 nan 8.230 nan 0.000 0.495 347 G N -1.154 107.610 108.800 -0.060 0.000 2.685 347 G HA2 0.523 4.663 3.960 0.301 0.000 0.298 347 G HA3 0.523 4.663 3.960 0.301 0.000 0.298 347 G C 0.787 175.318 174.900 -0.615 0.000 1.277 347 G CA -0.036 44.853 45.100 -0.351 0.000 0.986 347 G HN 1.387 nan 8.290 nan 0.000 0.487 348 G N -0.140 107.917 108.800 -1.239 0.000 2.505 348 G HA2 -0.279 3.862 3.960 0.301 0.000 0.220 348 G HA3 -0.279 3.862 3.960 0.301 0.000 0.220 348 G C 2.085 176.758 174.900 -0.378 0.000 1.145 348 G CA 2.019 46.628 45.100 -0.818 0.000 0.761 348 G HN 0.889 nan 8.290 nan 0.000 0.571 349 S N 0.879 116.427 115.700 -0.252 0.000 2.380 349 S HA -0.129 4.522 4.470 0.301 0.000 0.229 349 S C 2.690 177.200 174.600 -0.149 0.000 1.043 349 S CA 1.979 60.103 58.200 -0.127 0.000 1.038 349 S CB -0.506 62.680 63.200 -0.023 0.000 0.872 349 S HN 0.690 nan 8.310 nan 0.000 0.456 350 A N 0.875 123.608 122.820 -0.145 0.000 1.877 350 A HA 0.151 4.651 4.320 0.301 0.000 0.216 350 A C 2.450 179.952 177.584 -0.137 0.000 1.186 350 A CA 1.826 53.799 52.037 -0.107 0.000 0.620 350 A CB -1.836 17.138 19.000 -0.044 0.000 0.822 350 A HN 0.675 nan 8.150 nan 0.000 0.443 351 G N -0.331 108.369 108.800 -0.167 0.000 2.529 351 G HA2 -0.284 3.857 3.960 0.301 0.000 0.219 351 G HA3 -0.284 3.857 3.960 0.301 0.000 0.219 351 G C 1.822 176.590 174.900 -0.220 0.000 1.177 351 G CA 1.503 46.523 45.100 -0.134 0.000 0.773 351 G HN 0.491 nan 8.290 nan 0.000 0.573 352 S N 0.093 115.637 115.700 -0.259 0.000 2.402 352 S HA -0.138 4.512 4.470 0.301 0.000 0.233 352 S C 2.471 176.907 174.600 -0.273 0.000 1.030 352 S CA 1.855 59.889 58.200 -0.277 0.000 1.003 352 S CB -0.348 62.704 63.200 -0.246 0.000 0.813 352 S HN 0.559 nan 8.310 nan 0.000 0.477 353 T N 1.165 115.578 114.554 -0.235 0.000 2.901 353 T HA 0.071 4.601 4.350 0.301 0.000 0.252 353 T C 1.872 176.403 174.700 -0.281 0.000 1.035 353 T CA 0.755 62.716 62.100 -0.233 0.000 1.142 353 T CB -0.275 68.487 68.868 -0.176 0.000 0.869 353 T HN 0.225 nan 8.240 nan 0.000 0.442 354 V N 1.828 121.594 119.914 -0.247 0.000 2.970 354 V HA 0.024 4.325 4.120 0.301 0.000 0.260 354 V C 2.740 178.534 176.094 -0.500 0.000 1.100 354 V CA 1.153 63.310 62.300 -0.240 0.000 1.122 354 V CB -1.121 30.661 31.823 -0.068 0.000 0.721 354 V HN 0.506 nan 8.190 nan 0.000 0.483 355 A N -0.100 122.257 122.820 -0.771 0.000 1.929 355 A HA -0.075 4.426 4.320 0.301 0.000 0.216 355 A C 2.308 179.339 177.584 -0.922 0.000 1.176 355 A CA 1.635 52.763 52.037 -1.515 0.000 0.628 355 A CB -0.355 17.939 19.000 -1.175 0.000 0.816 355 A HN 0.340 nan 8.150 nan 0.000 0.444 356 V N -0.322 119.226 119.914 -0.609 0.000 2.591 356 V HA -0.110 4.191 4.120 0.301 0.000 0.249 356 V C 2.947 178.669 176.094 -0.620 0.000 1.053 356 V CA 1.485 63.443 62.300 -0.571 0.000 1.068 356 V CB -0.862 30.678 31.823 -0.472 0.000 0.689 356 V HN 0.571 nan 8.190 nan 0.000 0.462 357 A N 0.730 123.263 122.820 -0.478 0.000 1.972 357 A HA -0.133 4.367 4.320 0.301 0.000 0.219 357 A C 2.275 179.675 177.584 -0.306 0.000 1.169 357 A CA 1.862 53.677 52.037 -0.369 0.000 0.635 357 A CB -0.630 18.213 19.000 -0.262 0.000 0.810 357 A HN 0.680 nan 8.150 nan 0.000 0.446 358 V N -2.773 116.942 119.914 -0.333 0.000 3.305 358 V HA -0.028 4.273 4.120 0.301 0.000 0.269 358 V C 1.536 177.540 176.094 -0.151 0.000 1.157 358 V CA 1.992 64.159 62.300 -0.222 0.000 1.157 358 V CB -0.628 30.975 31.823 -0.367 0.000 0.772 358 V HN 0.533 nan 8.190 nan 0.000 0.498 359 K N 0.932 121.180 120.400 -0.252 0.000 2.190 359 K HA 0.438 4.939 4.320 0.301 0.000 0.202 359 K C 2.399 178.911 176.600 -0.148 0.000 1.045 359 K CA 1.028 57.219 56.287 -0.159 0.000 0.976 359 K CB -0.230 32.150 32.500 -0.201 0.000 0.849 359 K HN 0.437 nan 8.250 nan 0.000 0.468 360 A N 1.813 124.411 122.820 -0.371 0.000 1.854 360 A HA -0.003 4.497 4.320 0.301 0.000 0.214 360 A C 2.384 179.902 177.584 -0.110 0.000 1.192 360 A CA 1.646 53.523 52.037 -0.267 0.000 0.611 360 A CB -0.846 17.832 19.000 -0.538 0.000 0.832 360 A HN 0.281 nan 8.150 nan 0.000 0.442 361 A N -0.678 122.059 122.820 -0.138 0.000 2.131 361 A HA -0.194 4.306 4.320 0.301 0.000 0.220 361 A C 1.957 179.525 177.584 -0.027 0.000 1.158 361 A CA 1.538 53.530 52.037 -0.075 0.000 0.665 361 A CB -0.540 18.410 19.000 -0.083 0.000 0.795 361 A HN 0.594 nan 8.150 nan 0.000 0.460 362 Q N 0.301 120.094 119.800 -0.012 0.000 2.133 362 Q HA -0.276 4.245 4.340 0.301 0.000 0.208 362 Q C 1.911 177.922 176.000 0.019 0.000 0.991 362 Q CA 1.991 57.805 55.803 0.018 0.000 0.867 362 Q CB -0.556 28.204 28.738 0.037 0.000 0.911 362 Q HN 1.035 nan 8.270 nan 0.000 0.417 363 E N 0.129 120.341 120.200 0.019 0.000 2.265 363 E HA -0.120 4.411 4.350 0.301 0.000 0.196 363 E C 0.181 176.788 176.600 0.012 0.000 0.996 363 E CA 0.173 56.586 56.400 0.021 0.000 0.832 363 E CB -0.100 29.616 29.700 0.027 0.000 0.756 363 E HN 0.063 nan 8.360 nan 0.000 0.491 364 L N 1.533 122.759 121.223 0.004 0.000 2.453 364 L HA 0.215 4.735 4.340 0.301 0.000 0.261 364 L C 0.286 177.159 176.870 0.005 0.000 1.179 364 L CA 0.436 55.276 54.840 0.000 0.000 0.813 364 L CB 1.010 43.064 42.059 -0.009 0.000 1.110 364 L HN 0.104 nan 8.230 nan 0.000 0.466 365 Q N -0.052 119.750 119.800 0.004 0.000 2.484 365 Q HA 0.375 4.895 4.340 0.301 0.000 0.285 365 Q C -1.046 174.957 176.000 0.004 0.000 1.097 365 Q CA -1.015 54.792 55.803 0.006 0.000 0.802 365 Q CB 1.845 30.587 28.738 0.007 0.000 1.444 365 Q HN 0.468 nan 8.270 nan 0.000 0.429 366 E N 0.071 120.274 120.200 0.006 0.000 2.608 366 E HA 0.021 4.552 4.350 0.301 0.000 0.259 366 E C 0.747 177.350 176.600 0.003 0.000 0.951 366 E CA 1.247 57.650 56.400 0.005 0.000 0.945 366 E CB 0.029 29.733 29.700 0.007 0.000 0.916 366 E HN 0.849 nan 8.360 nan 0.000 0.477 367 G N 2.885 111.686 108.800 0.002 0.000 2.377 367 G HA2 -0.363 3.778 3.960 0.301 0.000 0.250 367 G HA3 -0.363 3.778 3.960 0.301 0.000 0.250 367 G C 0.125 175.024 174.900 -0.003 0.000 1.039 367 G CA 0.474 45.574 45.100 -0.000 0.000 0.625 367 G HN 0.537 nan 8.290 nan 0.000 0.526 368 Q N 0.227 120.025 119.800 -0.004 0.000 2.226 368 Q HA 0.727 5.247 4.340 0.301 0.000 0.256 368 Q C 0.320 176.313 176.000 -0.011 0.000 0.962 368 Q CA -0.766 55.033 55.803 -0.007 0.000 0.887 368 Q CB 1.616 30.350 28.738 -0.008 0.000 1.282 368 Q HN 0.357 nan 8.270 nan 0.000 0.449 369 R N 0.111 120.601 120.500 -0.016 0.000 2.607 369 R HA 0.578 5.099 4.340 0.301 0.000 0.261 369 R C -0.986 175.296 176.300 -0.031 0.000 1.051 369 R CA -0.559 55.528 56.100 -0.021 0.000 1.110 369 R CB 1.532 31.818 30.300 -0.022 0.000 1.158 369 R HN 0.674 nan 8.270 nan 0.000 0.543 370 C N 2.295 121.571 119.300 -0.039 0.000 3.078 370 C HA 0.301 4.942 4.460 0.301 0.000 0.320 370 C C -0.559 174.391 174.990 -0.065 0.000 1.039 370 C CA -0.544 58.440 59.018 -0.057 0.000 1.386 370 C CB -0.197 27.504 27.740 -0.065 0.000 1.836 370 C HN 0.510 nan 8.230 nan 0.000 0.514 371 V N 5.149 125.023 119.914 -0.067 0.000 2.637 371 V HA 0.300 4.601 4.120 0.301 0.000 0.296 371 V C 0.397 176.435 176.094 -0.094 0.000 1.046 371 V CA 0.251 62.508 62.300 -0.073 0.000 1.066 371 V CB 1.601 33.382 31.823 -0.070 0.000 0.968 371 V HN 0.629 nan 8.190 nan 0.000 0.483 372 V N 6.812 126.668 119.914 -0.095 0.000 2.417 372 V HA 0.457 4.757 4.120 0.301 0.000 0.291 372 V C -0.039 175.986 176.094 -0.115 0.000 1.024 372 V CA -0.447 61.785 62.300 -0.114 0.000 0.861 372 V CB 1.788 33.547 31.823 -0.107 0.000 0.985 372 V HN 0.650 nan 8.190 nan 0.000 0.436 373 I N 6.590 127.081 120.570 -0.131 0.000 2.331 373 I HA 0.374 4.725 4.170 0.301 0.000 0.292 373 I C -0.563 175.476 176.117 -0.131 0.000 0.998 373 I CA -0.318 60.898 61.300 -0.139 0.000 1.267 373 I CB 1.172 39.079 38.000 -0.155 0.000 1.386 373 I HN 0.339 nan 8.210 nan 0.000 0.476 374 L N 8.449 129.589 121.223 -0.138 0.000 2.294 374 L HA 0.362 4.882 4.340 0.301 0.000 0.283 374 L C -1.866 174.949 176.870 -0.091 0.000 1.015 374 L CA -1.562 53.223 54.840 -0.091 0.000 0.831 374 L CB 1.100 43.141 42.059 -0.031 0.000 1.217 374 L HN 0.306 nan 8.230 nan 0.000 0.420 375 P HA -0.174 nan 4.420 nan 0.000 0.212 375 P C -0.357 176.972 177.300 0.048 0.000 1.178 375 P CA 1.512 64.601 63.100 -0.017 0.000 0.915 375 P CB 0.139 31.834 31.700 -0.008 0.000 0.788 376 D N -3.636 116.841 120.400 0.129 0.000 2.812 376 D HA 0.313 5.133 4.640 0.301 0.000 0.318 376 D C -0.518 175.944 176.300 0.270 0.000 1.234 376 D CA -0.667 53.454 54.000 0.202 0.000 0.989 376 D CB 0.199 41.122 40.800 0.205 0.000 1.442 376 D HN 0.043 nan 8.370 nan 0.000 0.537 377 S N -1.120 114.730 115.700 0.250 0.000 2.718 377 S HA 0.491 5.142 4.470 0.301 0.000 0.292 377 S C 1.524 176.245 174.600 0.202 0.000 1.125 377 S CA 0.023 58.291 58.200 0.113 0.000 1.013 377 S CB 0.621 63.835 63.200 0.024 0.000 1.192 377 S HN 0.919 nan 8.310 nan 0.000 0.535 378 V N -0.651 119.306 119.914 0.070 0.000 2.358 378 V HA -0.022 4.279 4.120 0.301 0.000 0.246 378 V C 2.713 178.941 176.094 0.224 0.000 1.047 378 V CA 1.648 64.038 62.300 0.150 0.000 1.035 378 V CB -1.522 30.262 31.823 -0.064 0.000 0.658 378 V HN 0.936 nan 8.190 nan 0.000 0.452 379 R N 1.177 121.728 120.500 0.086 0.000 2.206 379 R HA -0.325 4.195 4.340 0.301 0.000 0.240 379 R C 2.285 178.573 176.300 -0.020 0.000 1.117 379 R CA 2.842 58.956 56.100 0.024 0.000 0.915 379 R CB -0.898 29.413 30.300 0.018 0.000 0.888 379 R HN 0.629 nan 8.270 nan 0.000 0.432 380 N N -0.120 118.545 118.700 -0.059 0.000 2.182 380 N HA -0.220 4.701 4.740 0.301 0.000 0.192 380 N C 1.212 176.414 175.510 -0.513 0.000 1.007 380 N CA 1.666 54.492 53.050 -0.372 0.000 0.873 380 N CB -0.409 37.710 38.487 -0.614 0.000 0.998 380 N HN 0.480 nan 8.380 nan 0.000 0.436 381 Y N -0.207 120.059 120.300 -0.057 0.000 2.493 381 Y HA 0.275 4.997 4.550 0.286 0.000 0.275 381 Y C 1.806 177.517 175.900 -0.314 0.000 1.183 381 Y CA -0.385 57.620 58.100 -0.157 0.000 1.258 381 Y CB -0.241 38.233 38.460 0.024 0.000 1.108 381 Y HN -0.141 nan 8.280 nan 0.000 0.521 382 M N 0.042 119.567 119.600 -0.126 0.000 2.128 382 M HA -0.222 4.439 4.480 0.301 0.000 0.253 382 M C 1.579 177.757 176.300 -0.204 0.000 1.079 382 M CA 2.264 57.464 55.300 -0.167 0.000 1.082 382 M CB -1.780 30.752 32.600 -0.113 0.000 1.335 382 M HN 0.423 nan 8.290 nan 0.000 0.401 383 T N -2.017 112.416 114.554 -0.200 0.000 3.264 383 T HA 0.334 4.864 4.350 0.301 0.000 0.257 383 T C 0.359 174.858 174.700 -0.335 0.000 0.976 383 T CA -0.465 61.523 62.100 -0.188 0.000 0.908 383 T CB 0.213 69.016 68.868 -0.109 0.000 1.082 383 T HN 0.316 nan 8.240 nan 0.000 0.567 384 K N 0.107 120.169 120.400 -0.563 0.000 2.175 384 K HA 0.375 4.876 4.320 0.301 0.000 0.257 384 K C 0.349 176.381 176.600 -0.946 0.000 1.026 384 K CA -1.109 54.411 56.287 -1.278 0.000 0.866 384 K CB -0.031 31.550 32.500 -1.531 0.000 1.474 384 K HN -0.002 nan 8.250 nan 0.000 0.442 385 F N 0.382 119.489 119.950 -1.406 0.000 2.286 385 F HA -0.318 4.385 4.527 0.292 0.000 0.279 385 F C 0.499 176.110 175.800 -0.316 0.000 0.967 385 F CA 1.342 58.937 58.000 -0.674 0.000 1.383 385 F CB -0.585 37.650 39.000 -1.275 0.000 1.145 385 F HN 0.398 nan 8.300 nan 0.000 0.574 386 L N -0.565 120.225 121.223 -0.721 0.000 2.433 386 L HA 0.168 4.688 4.340 0.301 0.000 0.200 386 L C 1.455 178.181 176.870 -0.240 0.000 1.059 386 L CA 0.653 55.142 54.840 -0.584 0.000 0.835 386 L CB -0.021 41.693 42.059 -0.576 0.000 1.076 386 L HN 0.220 nan 8.230 nan 0.000 0.481 387 S N 0.661 116.262 115.700 -0.166 0.000 2.457 387 S HA -0.049 4.601 4.470 0.301 0.000 0.294 387 S C 0.595 175.261 174.600 0.110 0.000 1.201 387 S CA -0.450 57.744 58.200 -0.011 0.000 1.112 387 S CB 0.318 63.538 63.200 0.034 0.000 1.018 387 S HN 0.205 nan 8.310 nan 0.000 0.511 388 D N 3.834 124.279 120.400 0.074 0.000 2.263 388 D HA -0.059 4.761 4.640 0.301 0.000 0.208 388 D C 1.946 178.330 176.300 0.140 0.000 0.971 388 D CA 0.525 54.593 54.000 0.113 0.000 0.867 388 D CB 0.023 40.863 40.800 0.067 0.000 0.929 388 D HN 0.396 nan 8.370 nan 0.000 0.492 389 R N -0.619 119.958 120.500 0.128 0.000 2.096 389 R HA -0.131 4.390 4.340 0.301 0.000 0.235 389 R C 1.905 178.313 176.300 0.180 0.000 1.127 389 R CA 0.853 57.025 56.100 0.121 0.000 0.968 389 R CB -0.669 29.690 30.300 0.099 0.000 0.861 389 R HN 0.362 nan 8.270 nan 0.000 0.440 390 W N 0.569 121.892 121.300 0.038 0.000 2.418 390 W HA -0.125 4.722 4.660 0.311 0.000 0.319 390 W C 1.917 178.526 176.519 0.150 0.000 1.183 390 W CA 0.915 58.303 57.345 0.072 0.000 1.327 390 W CB -0.345 29.142 29.460 0.045 0.000 1.163 390 W HN -0.110 nan 8.180 nan 0.000 0.479 391 M N 0.623 120.516 119.600 0.487 0.000 2.331 391 M HA -0.247 4.413 4.480 0.301 0.000 0.260 391 M C 1.867 178.297 176.300 0.217 0.000 1.072 391 M CA 1.516 57.063 55.300 0.411 0.000 1.065 391 M CB -1.525 31.297 32.600 0.370 0.000 1.392 391 M HN 0.269 nan 8.290 nan 0.000 0.427 392 L N -0.407 120.879 121.223 0.105 0.000 2.022 392 L HA -0.235 4.285 4.340 0.301 0.000 0.204 392 L C 2.718 179.545 176.870 -0.072 0.000 1.076 392 L CA 1.204 56.062 54.840 0.030 0.000 0.749 392 L CB -0.642 41.441 42.059 0.042 0.000 0.903 392 L HN 0.379 nan 8.230 nan 0.000 0.439 393 Q N -0.401 119.339 119.800 -0.101 0.000 2.084 393 Q HA -0.202 4.318 4.340 0.301 0.000 0.202 393 Q C 1.412 177.245 176.000 -0.279 0.000 0.978 393 Q CA 1.065 56.778 55.803 -0.151 0.000 0.844 393 Q CB -0.344 28.332 28.738 -0.104 0.000 0.898 393 Q HN 0.202 nan 8.270 nan 0.000 0.426 394 K N 1.178 121.294 120.400 -0.473 0.000 2.611 394 K HA 0.071 4.572 4.320 0.301 0.000 0.193 394 K C 0.254 176.362 176.600 -0.820 0.000 1.026 394 K CA 0.758 56.659 56.287 -0.642 0.000 1.063 394 K CB -0.485 31.384 32.500 -1.051 0.000 0.839 394 K HN 0.502 nan 8.250 nan 0.000 0.505 395 G N 1.253 109.718 108.800 -0.559 0.000 2.505 395 G HA2 -0.248 3.893 3.960 0.301 0.000 0.191 395 G HA3 -0.248 3.893 3.960 0.301 0.000 0.191 395 G C -0.479 173.885 174.900 -0.895 0.000 0.542 395 G CA -0.339 44.439 45.100 -0.537 0.000 0.917 395 G HN 0.289 nan 8.290 nan 0.000 0.336 396 F N 2.872 122.813 119.950 -0.015 0.000 3.484 396 F HA 0.224 4.934 4.527 0.305 0.000 0.332 396 F C 0.812 176.646 175.800 0.057 0.000 0.972 396 F CA -0.675 57.357 58.000 0.052 0.000 1.503 396 F CB -0.062 39.010 39.000 0.121 0.000 1.805 396 F HN 1.201 nan 8.300 nan 0.000 0.848 397 L N -0.507 120.836 121.223 0.200 0.000 3.783 397 L HA -0.179 4.341 4.340 0.301 0.000 0.409 397 L C -1.162 175.763 176.870 0.092 0.000 1.223 397 L CA 0.253 55.176 54.840 0.139 0.000 0.888 397 L CB -2.199 39.955 42.059 0.158 0.000 2.018 397 L HN 0.595 nan 8.230 nan 0.000 0.780 398 K N 2.721 123.159 120.400 0.064 0.000 2.363 398 K HA 0.572 5.072 4.320 0.301 0.000 0.289 398 K C 0.623 177.242 176.600 0.033 0.000 1.063 398 K CA 0.634 56.946 56.287 0.041 0.000 0.967 398 K CB 0.460 32.972 32.500 0.020 0.000 0.987 398 K HN 0.484 nan 8.250 nan 0.000 0.473 399 E N 2.162 122.382 120.200 0.033 0.000 4.095 399 E HA -0.015 4.516 4.350 0.301 0.000 0.346 399 E C -0.949 175.666 176.600 0.025 0.000 1.119 399 E CA -0.194 56.222 56.400 0.026 0.000 0.871 399 E CB 0.047 29.761 29.700 0.023 0.000 1.129 399 E HN 0.496 nan 8.360 nan 0.000 0.559 400 E N 2.450 122.661 120.200 0.019 0.000 1.081 400 E HA -0.044 4.487 4.350 0.301 0.000 0.201 400 E C -1.239 175.369 176.600 0.013 0.000 0.823 400 E CA 0.824 57.234 56.400 0.016 0.000 0.808 400 E CB -0.767 28.944 29.700 0.018 0.000 4.889 400 E HN 0.545 nan 8.360 nan 0.000 0.550 401 D N 1.524 121.932 120.400 0.013 0.000 2.352 401 D HA 0.114 4.934 4.640 0.301 0.000 0.245 401 D C 1.217 177.522 176.300 0.008 0.000 1.224 401 D CA -0.051 53.955 54.000 0.011 0.000 0.879 401 D CB 0.481 41.288 40.800 0.012 0.000 1.057 401 D HN 0.122 nan 8.370 nan 0.000 0.491 402 L N 3.400 124.627 121.223 0.007 0.000 2.007 402 L HA 0.028 4.549 4.340 0.301 0.000 0.205 402 L C 0.885 177.758 176.870 0.004 0.000 1.073 402 L CA 2.001 56.845 54.840 0.005 0.000 0.744 402 L CB -1.347 40.715 42.059 0.004 0.000 0.898 402 L HN 0.939 nan 8.230 nan 0.000 0.435 403 T N 0.000 114.556 114.554 0.004 0.000 3.816 403 T HA 0.000 4.531 4.350 0.301 0.000 0.228 403 T CA 0.000 62.102 62.100 0.003 0.000 1.349 403 T CB 0.000 68.870 68.868 0.003 0.000 0.612 403 T HN 0.000 nan 8.240 nan 0.000 0.658