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 2vy0_1_A DATA FIRST_RESID 34 DATA SEQUENCE MVPEVIEIDG KQWRLIWHDE FEGSEVNKEY WTFEKGNGIA YGIPGWGNGE DATA SEQUENCE LEYYTENNTY IVNGTLVIEA RKEIITDPNE GTFLYTSSRL KTEGKVEFSP DATA SEQUENCE PVVVEARIKL PKGKGLWPAF WMLGSNIREV GWPNCGEIDI MEFLGHEPRT DATA SEQUENCE IHGTVHGPGY SGSKGITRAY TLPEGVPDFT EDFHVFGIVW YPDKIKWYVD DATA SEQUENCE GTFYHEVTKE QVEAMGYEWV FDKPFYIILN LAVGGYWPGN PDATTPFPAK DATA SEQUENCE MVVDYVRVYS FVSG 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.263 176.300 -0.062 0.000 1.140 34 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 34 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 35 V N 5.012 124.886 119.914 -0.068 0.000 2.385 35 V HA 0.665 4.793 4.120 0.013 0.000 0.269 35 V C -2.395 173.652 176.094 -0.078 0.000 1.043 35 V CA -1.732 60.503 62.300 -0.109 0.000 0.906 35 V CB 1.105 32.853 31.823 -0.125 0.000 0.995 35 V HN 0.687 nan 8.190 nan 0.000 0.467 36 P HA 0.190 nan 4.420 nan 0.000 0.271 36 P C 0.461 177.816 177.300 0.091 0.000 1.233 36 P CA -0.136 62.974 63.100 0.016 0.000 0.764 36 P CB 0.910 32.617 31.700 0.012 0.000 0.825 37 E N 2.078 122.303 120.200 0.041 0.000 2.150 37 E HA -0.012 4.346 4.350 0.013 0.000 0.193 37 E C -0.077 176.632 176.600 0.182 0.000 0.985 37 E CA 0.487 56.913 56.400 0.044 0.000 0.814 37 E CB 0.025 29.721 29.700 -0.008 0.000 0.752 37 E HN 0.173 nan 8.360 nan 0.000 0.466 38 V N 2.349 122.352 119.914 0.148 0.000 2.656 38 V HA 0.404 4.532 4.120 0.013 0.000 0.307 38 V C -0.186 175.931 176.094 0.038 0.000 1.051 38 V CA -0.965 61.413 62.300 0.131 0.000 0.893 38 V CB 1.607 33.463 31.823 0.056 0.000 0.999 38 V HN 0.305 nan 8.190 nan 0.000 0.426 39 I N 0.798 121.343 120.570 -0.042 0.000 2.846 39 I HA 0.921 5.099 4.170 0.013 0.000 0.307 39 I C -0.766 175.368 176.117 0.029 0.000 1.053 39 I CA -0.880 60.337 61.300 -0.138 0.000 1.050 39 I CB 2.335 40.047 38.000 -0.481 0.000 1.239 39 I HN 0.594 nan 8.210 nan 0.000 0.439 40 E N 4.548 124.759 120.200 0.019 0.000 2.182 40 E HA 0.707 5.065 4.350 0.013 0.000 0.258 40 E C -1.732 174.915 176.600 0.080 0.000 0.879 40 E CA -0.428 56.032 56.400 0.100 0.000 0.754 40 E CB 1.515 31.246 29.700 0.051 0.000 1.162 40 E HN 0.755 nan 8.360 nan 0.000 0.419 41 I N 3.218 123.903 120.570 0.191 0.000 2.827 41 I HA 0.306 4.484 4.170 0.013 0.000 0.298 41 I C -0.888 175.414 176.117 0.308 0.000 1.235 41 I CA -0.332 61.041 61.300 0.122 0.000 1.021 41 I CB 1.992 39.909 38.000 -0.139 0.000 1.259 41 I HN 0.655 nan 8.210 nan 0.000 0.427 42 D N 4.783 125.322 120.400 0.232 0.000 2.811 42 D HA -0.180 4.468 4.640 0.013 0.000 0.231 42 D C 0.882 177.312 176.300 0.216 0.000 1.157 42 D CA 2.065 56.155 54.000 0.150 0.000 0.716 42 D CB -0.936 40.000 40.800 0.226 0.000 1.077 42 D HN 1.359 nan 8.370 nan 0.000 0.428 43 G N -1.363 107.544 108.800 0.178 0.000 2.179 43 G HA2 -0.315 3.653 3.960 0.013 0.000 0.260 43 G HA3 -0.315 3.653 3.960 0.013 0.000 0.260 43 G C 0.234 175.225 174.900 0.153 0.000 0.977 43 G CA 0.743 45.922 45.100 0.131 0.000 0.641 43 G HN 0.552 nan 8.290 nan 0.000 0.533 44 K N 0.001 120.559 120.400 0.263 0.000 2.350 44 K HA 0.601 4.929 4.320 0.013 0.000 0.241 44 K C -0.309 176.291 176.600 -0.000 0.000 0.994 44 K CA -0.877 55.462 56.287 0.088 0.000 0.839 44 K CB 1.324 33.816 32.500 -0.014 0.000 1.244 44 K HN 0.152 nan 8.250 nan 0.000 0.443 45 Q N 0.818 120.441 119.800 -0.295 0.000 2.243 45 Q HA 0.307 4.655 4.340 0.013 0.000 0.252 45 Q C -0.990 174.721 176.000 -0.481 0.000 0.909 45 Q CA -0.061 55.604 55.803 -0.230 0.000 0.922 45 Q CB 1.069 29.660 28.738 -0.244 0.000 1.215 45 Q HN 0.447 nan 8.270 nan 0.000 0.427 46 W N 1.288 122.544 121.300 -0.073 0.000 3.032 46 W HA 0.495 5.163 4.660 0.013 0.000 0.335 46 W C -0.118 176.469 176.519 0.112 0.000 1.154 46 W CA -0.735 56.615 57.345 0.008 0.000 1.204 46 W CB 1.444 30.926 29.460 0.037 0.000 1.416 46 W HN 0.382 nan 8.180 nan 0.000 0.521 47 R N 2.252 122.993 120.500 0.403 0.000 2.562 47 R HA 0.614 4.962 4.340 0.013 0.000 0.298 47 R C -1.046 175.412 176.300 0.264 0.000 0.961 47 R CA -1.065 55.214 56.100 0.298 0.000 0.881 47 R CB 1.445 31.811 30.300 0.110 0.000 1.159 47 R HN 0.665 nan 8.270 nan 0.000 0.450 48 L N 6.414 127.653 121.223 0.026 0.000 2.534 48 L HA 0.111 4.459 4.340 0.013 0.000 0.271 48 L C 0.610 177.361 176.870 -0.199 0.000 1.178 48 L CA 0.773 55.323 54.840 -0.484 0.000 0.907 48 L CB 0.654 42.338 42.059 -0.625 0.000 1.164 48 L HN 0.820 nan 8.230 nan 0.000 0.482 49 I N 1.934 122.433 120.570 -0.118 0.000 4.323 49 I HA 0.435 4.613 4.170 0.013 0.000 0.328 49 I C -0.187 176.046 176.117 0.193 0.000 1.310 49 I CA -0.551 60.786 61.300 0.062 0.000 1.186 49 I CB 0.207 38.295 38.000 0.146 0.000 1.130 49 I HN 0.579 nan 8.210 nan 0.000 0.411 50 W N 2.541 123.795 121.300 -0.077 0.000 3.419 50 W HA 0.571 5.236 4.660 0.010 0.000 0.298 50 W C -1.689 174.829 176.519 -0.003 0.000 1.260 50 W CA -0.413 56.930 57.345 -0.002 0.000 1.199 50 W CB 0.847 30.373 29.460 0.110 0.000 1.349 50 W HN 0.292 nan 8.180 nan 0.000 0.557 51 H N 1.564 119.886 119.070 -1.247 0.000 3.037 51 H HA 0.485 5.050 4.556 0.015 0.000 0.336 51 H C -2.155 172.388 175.328 -1.309 0.000 1.323 51 H CA -1.189 54.128 56.048 -1.218 0.000 1.159 51 H CB 2.231 31.641 29.762 -0.586 0.000 1.882 51 H HN 0.218 nan 8.280 nan 0.000 0.535 52 D N 1.004 120.762 120.400 -1.070 0.000 2.505 52 D HA 0.121 4.769 4.640 0.013 0.000 0.250 52 D C 0.027 175.826 176.300 -0.835 0.000 1.164 52 D CA -0.490 52.988 54.000 -0.871 0.000 0.870 52 D CB 1.760 42.171 40.800 -0.648 0.000 1.160 52 D HN 0.633 nan 8.370 nan 0.000 0.549 53 E N 2.673 122.514 120.200 -0.598 0.000 2.489 53 E HA 0.024 4.382 4.350 0.013 0.000 0.193 53 E C 0.279 176.832 176.600 -0.078 0.000 1.057 53 E CA -0.139 56.120 56.400 -0.236 0.000 0.866 53 E CB 0.039 29.654 29.700 -0.141 0.000 0.916 53 E HN 0.529 nan 8.360 nan 0.000 0.500 54 F N 1.203 121.154 119.950 0.001 0.000 3.091 54 F HA -0.234 4.300 4.527 0.011 0.000 0.288 54 F C 0.523 176.326 175.800 0.005 0.000 0.907 54 F CA 0.439 58.445 58.000 0.009 0.000 1.028 54 F CB -1.900 37.094 39.000 -0.010 0.000 1.022 54 F HN -0.084 nan 8.300 nan 0.000 0.665 55 E N 0.391 120.641 120.200 0.083 0.000 2.342 55 E HA 0.644 5.002 4.350 0.013 0.000 0.257 55 E C 1.227 177.866 176.600 0.065 0.000 1.150 55 E CA 0.532 56.969 56.400 0.061 0.000 0.926 55 E CB 0.694 30.401 29.700 0.013 0.000 1.074 55 E HN 0.414 nan 8.360 nan 0.000 0.449 56 G N 0.621 109.455 108.800 0.056 0.000 2.542 56 G HA2 -0.269 3.699 3.960 0.013 0.000 0.235 56 G HA3 -0.269 3.699 3.960 0.013 0.000 0.235 56 G C 0.380 175.326 174.900 0.077 0.000 1.286 56 G CA 0.453 45.586 45.100 0.055 0.000 0.904 56 G HN 0.798 nan 8.290 nan 0.000 0.577 57 S N -1.092 114.655 115.700 0.078 0.000 2.728 57 S HA 0.453 4.931 4.470 0.013 0.000 0.257 57 S C 0.270 174.934 174.600 0.107 0.000 1.060 57 S CA 0.889 59.143 58.200 0.091 0.000 1.126 57 S CB 0.826 64.068 63.200 0.070 0.000 1.099 57 S HN 0.780 nan 8.310 nan 0.000 0.617 58 E N 1.309 121.573 120.200 0.107 0.000 2.227 58 E HA 0.557 4.915 4.350 0.013 0.000 0.268 58 E C -1.214 175.484 176.600 0.163 0.000 0.907 58 E CA -1.012 55.463 56.400 0.125 0.000 0.786 58 E CB 2.479 32.238 29.700 0.098 0.000 1.191 58 E HN 0.030 nan 8.360 nan 0.000 0.411 59 V N 2.997 123.038 119.914 0.211 0.000 2.529 59 V HA -0.049 4.079 4.120 0.013 0.000 0.292 59 V C 0.447 176.693 176.094 0.254 0.000 1.028 59 V CA -0.224 62.235 62.300 0.264 0.000 1.074 59 V CB 0.377 32.386 31.823 0.310 0.000 0.958 59 V HN 0.597 nan 8.190 nan 0.000 0.481 60 N N 4.725 123.594 118.700 0.283 0.000 2.400 60 N HA 0.061 4.809 4.740 0.013 0.000 0.267 60 N C 0.864 176.481 175.510 0.179 0.000 1.208 60 N CA 0.273 53.388 53.050 0.108 0.000 0.951 60 N CB 0.412 38.803 38.487 -0.161 0.000 1.227 60 N HN 0.569 nan 8.380 nan 0.000 0.488 61 K N 1.698 122.171 120.400 0.121 0.000 2.525 61 K HA 0.041 4.370 4.320 0.013 0.000 0.192 61 K C 0.721 177.351 176.600 0.049 0.000 1.029 61 K CA 0.333 56.700 56.287 0.133 0.000 1.029 61 K CB 0.487 33.076 32.500 0.148 0.000 0.814 61 K HN 0.470 nan 8.250 nan 0.000 0.503 62 E N -0.281 119.889 120.200 -0.051 0.000 2.347 62 E HA -0.125 4.234 4.350 0.013 0.000 0.196 62 E C 0.928 177.583 176.600 0.091 0.000 1.008 62 E CA 1.109 57.477 56.400 -0.053 0.000 0.852 62 E CB 0.166 29.770 29.700 -0.159 0.000 0.783 62 E HN 0.381 nan 8.360 nan 0.000 0.505 63 Y N -1.723 118.555 120.300 -0.035 0.000 2.506 63 Y HA 0.137 4.700 4.550 0.020 0.000 0.287 63 Y C 0.672 176.311 175.900 -0.434 0.000 1.147 63 Y CA -0.625 57.317 58.100 -0.264 0.000 1.241 63 Y CB -0.317 37.941 38.460 -0.337 0.000 1.279 63 Y HN -0.067 nan 8.280 nan 0.000 0.527 64 W N 0.187 121.596 121.300 0.182 0.000 2.627 64 W HA 0.582 5.247 4.660 0.008 0.000 0.339 64 W C -0.499 175.952 176.519 -0.114 0.000 1.058 64 W CA -0.576 56.769 57.345 -0.000 0.000 1.223 64 W CB 1.497 30.914 29.460 -0.073 0.000 1.389 64 W HN -0.448 nan 8.180 nan 0.000 0.541 65 T N 2.624 117.221 114.554 0.072 0.000 2.848 65 T HA 0.419 4.777 4.350 0.013 0.000 0.285 65 T C -1.107 173.538 174.700 -0.091 0.000 0.995 65 T CA -0.700 61.406 62.100 0.010 0.000 0.970 65 T CB 0.627 69.503 68.868 0.015 0.000 0.976 65 T HN -0.009 nan 8.240 nan 0.000 0.441 66 F N 2.370 122.374 119.950 0.091 0.000 2.444 66 F HA 0.371 4.903 4.527 0.008 0.000 0.360 66 F C 1.046 176.865 175.800 0.032 0.000 1.106 66 F CA -0.764 57.261 58.000 0.042 0.000 1.170 66 F CB 0.620 39.654 39.000 0.057 0.000 1.113 66 F HN 0.441 nan 8.300 nan 0.000 0.521 67 E N 3.621 123.883 120.200 0.102 0.000 2.383 67 E HA 0.227 4.585 4.350 0.013 0.000 0.264 67 E C -0.736 175.994 176.600 0.216 0.000 1.050 67 E CA -0.202 56.262 56.400 0.107 0.000 0.896 67 E CB 0.559 30.160 29.700 -0.165 0.000 0.982 67 E HN 0.212 nan 8.360 nan 0.000 0.424 68 K N 1.707 122.285 120.400 0.297 0.000 2.318 68 K HA 0.668 4.996 4.320 0.013 0.000 0.249 68 K C 0.141 176.782 176.600 0.069 0.000 0.942 68 K CA -0.193 56.197 56.287 0.172 0.000 0.808 68 K CB 1.510 34.087 32.500 0.128 0.000 1.189 68 K HN 0.786 nan 8.250 nan 0.000 0.428 69 G N 1.950 110.399 108.800 -0.585 0.000 2.632 69 G HA2 -0.315 3.653 3.960 0.013 0.000 0.224 69 G HA3 -0.315 3.653 3.960 0.013 0.000 0.224 69 G C 0.115 174.688 174.900 -0.544 0.000 1.341 69 G CA 0.227 44.607 45.100 -1.200 0.000 0.880 69 G HN 0.646 nan 8.290 nan 0.000 0.566 70 N N 0.677 118.976 118.700 -0.668 0.000 2.203 70 N HA 0.454 5.202 4.740 0.013 0.000 0.207 70 N C 1.526 176.312 175.510 -1.205 0.000 1.130 70 N CA 1.536 54.173 53.050 -0.688 0.000 0.861 70 N CB 0.240 38.230 38.487 -0.828 0.000 1.005 70 N HN 2.106 nan 8.380 nan 0.000 0.507 71 G N 0.241 108.110 108.800 -1.551 0.000 2.218 71 G HA2 -0.220 3.748 3.960 0.013 0.000 0.216 71 G HA3 -0.220 3.748 3.960 0.013 0.000 0.216 71 G C 0.781 175.266 174.900 -0.691 0.000 0.994 71 G CA 0.154 44.110 45.100 -1.907 0.000 0.637 71 G HN 0.260 nan 8.290 nan 0.000 0.505 72 I N 1.899 122.221 120.570 -0.414 0.000 2.335 72 I HA -0.104 4.074 4.170 0.013 0.000 0.251 72 I C 2.974 179.006 176.117 -0.141 0.000 1.129 72 I CA 2.272 63.464 61.300 -0.180 0.000 1.402 72 I CB -0.932 37.028 38.000 -0.067 0.000 1.069 72 I HN 0.453 nan 8.210 nan 0.000 0.424 73 A N -0.871 121.843 122.820 -0.177 0.000 2.125 73 A HA -0.206 4.122 4.320 0.013 0.000 0.219 73 A C 1.616 179.002 177.584 -0.329 0.000 1.156 73 A CA 1.245 53.148 52.037 -0.222 0.000 0.671 73 A CB -0.715 18.137 19.000 -0.247 0.000 0.794 73 A HN 0.546 nan 8.150 nan 0.000 0.459 74 Y N -1.323 118.911 120.300 -0.110 0.000 2.507 74 Y HA 0.393 4.951 4.550 0.012 0.000 0.254 74 Y C 1.621 177.492 175.900 -0.049 0.000 1.171 74 Y CA 0.009 58.085 58.100 -0.040 0.000 1.238 74 Y CB 0.200 38.674 38.460 0.023 0.000 1.148 74 Y HN 0.373 nan 8.280 nan 0.000 0.525 75 G N 1.917 110.732 108.800 0.025 0.000 2.176 75 G HA2 -0.301 3.667 3.960 0.013 0.000 0.252 75 G HA3 -0.301 3.667 3.960 0.013 0.000 0.252 75 G C 0.063 174.963 174.900 -0.000 0.000 1.024 75 G CA 0.533 45.637 45.100 0.007 0.000 0.755 75 G HN 0.540 nan 8.290 nan 0.000 0.507 76 I N -2.794 117.748 120.570 -0.046 0.000 2.698 76 I HA 0.452 4.630 4.170 0.013 0.000 0.276 76 I C -2.585 173.422 176.117 -0.183 0.000 1.166 76 I CA -2.857 58.400 61.300 -0.072 0.000 1.101 76 I CB 1.621 39.605 38.000 -0.025 0.000 1.305 76 I HN -0.215 nan 8.210 nan 0.000 0.526 77 P HA 0.094 nan 4.420 nan 0.000 0.264 77 P C 1.176 178.407 177.300 -0.116 0.000 1.183 77 P CA 0.999 64.024 63.100 -0.124 0.000 0.763 77 P CB 0.723 32.412 31.700 -0.018 0.000 0.807 78 G N 2.017 110.729 108.800 -0.146 0.000 2.179 78 G HA2 -0.269 3.699 3.960 0.013 0.000 0.257 78 G HA3 -0.269 3.699 3.960 0.013 0.000 0.257 78 G C 0.183 175.091 174.900 0.012 0.000 1.010 78 G CA 0.191 45.254 45.100 -0.062 0.000 0.736 78 G HN 0.599 nan 8.290 nan 0.000 0.513 79 W N -2.070 119.195 121.300 -0.058 0.000 4.233 79 W HA -0.125 4.542 4.660 0.012 0.000 0.328 79 W C 1.855 178.296 176.519 -0.130 0.000 1.212 79 W CA 1.520 58.818 57.345 -0.079 0.000 0.752 79 W CB -1.636 27.782 29.460 -0.069 0.000 2.277 79 W HN 1.999 nan 8.180 nan 0.000 1.465 80 G N -1.219 107.590 108.800 0.015 0.000 2.184 80 G HA2 -0.392 3.576 3.960 0.013 0.000 0.264 80 G HA3 -0.392 3.576 3.960 0.013 0.000 0.264 80 G C 0.680 175.553 174.900 -0.045 0.000 0.975 80 G CA 0.540 45.628 45.100 -0.019 0.000 0.642 80 G HN 0.451 nan 8.290 nan 0.000 0.536 81 N N 0.171 118.805 118.700 -0.111 0.000 2.170 81 N HA 0.320 5.068 4.740 0.013 0.000 0.222 81 N C 1.490 176.511 175.510 -0.815 0.000 1.218 81 N CA 0.910 53.813 53.050 -0.245 0.000 0.889 81 N CB 0.760 39.335 38.487 0.148 0.000 1.083 81 N HN 1.391 nan 8.380 nan 0.000 0.520 82 G N 1.754 110.152 108.800 -0.670 0.000 2.160 82 G HA2 -0.280 3.688 3.960 0.013 0.000 0.251 82 G HA3 -0.280 3.688 3.960 0.013 0.000 0.251 82 G C -0.195 174.607 174.900 -0.164 0.000 1.008 82 G CA 0.027 44.802 45.100 -0.543 0.000 0.724 82 G HN 0.393 nan 8.290 nan 0.000 0.514 83 E N -0.854 119.328 120.200 -0.030 0.000 2.398 83 E HA 0.428 4.786 4.350 0.013 0.000 0.263 83 E C 1.446 178.110 176.600 0.107 0.000 1.046 83 E CA -0.233 56.222 56.400 0.093 0.000 0.908 83 E CB 0.647 30.444 29.700 0.162 0.000 0.963 83 E HN 0.299 nan 8.360 nan 0.000 0.431 84 L N 1.293 122.592 121.223 0.127 0.000 2.556 84 L HA 0.038 4.386 4.340 0.013 0.000 0.226 84 L C 1.113 178.141 176.870 0.264 0.000 1.089 84 L CA -0.118 54.866 54.840 0.241 0.000 0.864 84 L CB -0.148 42.081 42.059 0.284 0.000 1.067 84 L HN 0.558 nan 8.230 nan 0.000 0.477 85 E N 0.839 121.086 120.200 0.078 0.000 2.373 85 E HA -0.079 4.279 4.350 0.013 0.000 0.263 85 E C -1.408 175.057 176.600 -0.227 0.000 1.073 85 E CA -0.249 56.141 56.400 -0.016 0.000 0.894 85 E CB 0.981 30.581 29.700 -0.166 0.000 1.008 85 E HN 0.071 nan 8.360 nan 0.000 0.420 86 Y N 2.968 123.092 120.300 -0.293 0.000 2.342 86 Y HA 0.268 4.825 4.550 0.012 0.000 0.338 86 Y C -1.213 174.620 175.900 -0.111 0.000 0.965 86 Y CA -1.061 56.824 58.100 -0.358 0.000 1.159 86 Y CB 0.551 38.811 38.460 -0.334 0.000 1.157 86 Y HN 0.374 nan 8.280 nan 0.000 0.486 87 Y N 3.893 124.095 120.300 -0.164 0.000 2.359 87 Y HA 0.363 4.921 4.550 0.013 0.000 0.330 87 Y C 0.880 176.798 175.900 0.031 0.000 1.143 87 Y CA -0.180 57.916 58.100 -0.007 0.000 1.318 87 Y CB 0.963 39.434 38.460 0.019 0.000 1.234 87 Y HN 0.678 nan 8.280 nan 0.000 0.522 88 T N -1.593 113.151 114.554 0.316 0.000 2.838 88 T HA 0.336 4.694 4.350 0.013 0.000 0.292 88 T C 0.583 175.316 174.700 0.054 0.000 1.113 88 T CA -0.753 61.473 62.100 0.209 0.000 1.008 88 T CB 1.882 70.869 68.868 0.199 0.000 1.259 88 T HN 0.651 nan 8.240 nan 0.000 0.520 89 E N 0.404 120.498 120.200 -0.177 0.000 2.140 89 E HA -0.074 4.284 4.350 0.013 0.000 0.191 89 E C 1.711 178.038 176.600 -0.454 0.000 0.973 89 E CA 0.823 56.771 56.400 -0.754 0.000 0.829 89 E CB -0.034 29.160 29.700 -0.843 0.000 0.781 89 E HN 0.690 nan 8.360 nan 0.000 0.466 90 N N 0.495 119.093 118.700 -0.170 0.000 2.521 90 N HA -0.093 4.655 4.740 0.013 0.000 0.188 90 N C 0.355 175.890 175.510 0.041 0.000 1.146 90 N CA 0.497 53.510 53.050 -0.062 0.000 0.893 90 N CB -0.231 38.238 38.487 -0.030 0.000 0.975 90 N HN 0.085 nan 8.380 nan 0.000 0.451 91 N N -0.466 118.272 118.700 0.064 0.000 2.521 91 N HA 0.023 4.771 4.740 0.013 0.000 0.188 91 N C -0.552 175.041 175.510 0.139 0.000 1.146 91 N CA 0.548 53.679 53.050 0.136 0.000 0.893 91 N CB 0.356 38.940 38.487 0.161 0.000 0.975 91 N HN 0.161 nan 8.380 nan 0.000 0.451 92 T N 0.107 114.723 114.554 0.104 0.000 2.829 92 T HA 0.505 4.863 4.350 0.013 0.000 0.280 92 T C -0.859 173.934 174.700 0.155 0.000 0.999 92 T CA -0.560 61.588 62.100 0.079 0.000 0.983 92 T CB 1.034 70.035 68.868 0.221 0.000 0.968 92 T HN 0.148 nan 8.240 nan 0.000 0.446 93 Y N -0.036 120.271 120.300 0.011 0.000 2.655 93 Y HA 0.798 5.354 4.550 0.011 0.000 0.336 93 Y C -1.582 174.314 175.900 -0.006 0.000 1.154 93 Y CA -1.701 56.407 58.100 0.013 0.000 1.055 93 Y CB 1.131 39.597 38.460 0.010 0.000 1.295 93 Y HN 0.454 nan 8.280 nan 0.000 0.465 94 I N 2.758 123.442 120.570 0.190 0.000 2.389 94 I HA 0.598 4.776 4.170 0.013 0.000 0.288 94 I C -1.239 174.992 176.117 0.191 0.000 0.999 94 I CA -1.111 60.249 61.300 0.099 0.000 1.129 94 I CB 1.793 39.863 38.000 0.117 0.000 1.288 94 I HN 0.580 nan 8.210 nan 0.000 0.444 95 V N 6.273 126.277 119.914 0.151 0.000 2.888 95 V HA 0.368 4.496 4.120 0.013 0.000 0.309 95 V C -0.160 175.999 176.094 0.109 0.000 1.114 95 V CA -0.550 61.851 62.300 0.168 0.000 0.940 95 V CB 2.024 34.009 31.823 0.270 0.000 1.021 95 V HN 0.948 nan 8.190 nan 0.000 0.426 96 N N 4.450 123.206 118.700 0.093 0.000 2.716 96 N HA -0.201 4.547 4.740 0.013 0.000 0.250 96 N C 0.828 176.376 175.510 0.064 0.000 1.033 96 N CA 0.903 53.996 53.050 0.071 0.000 0.727 96 N CB -0.852 37.678 38.487 0.071 0.000 0.950 96 N HN 1.728 nan 8.380 nan 0.000 0.541 97 G N -1.578 107.268 108.800 0.078 0.000 2.147 97 G HA2 -0.302 3.666 3.960 0.013 0.000 0.244 97 G HA3 -0.302 3.666 3.960 0.013 0.000 0.244 97 G C -0.007 174.964 174.900 0.120 0.000 1.005 97 G CA 0.588 45.743 45.100 0.092 0.000 0.713 97 G HN 0.469 nan 8.290 nan 0.000 0.515 98 T N -0.076 114.532 114.554 0.090 0.000 2.921 98 T HA 0.530 4.888 4.350 0.013 0.000 0.297 98 T C -0.291 174.321 174.700 -0.147 0.000 1.013 98 T CA -0.491 61.618 62.100 0.016 0.000 0.990 98 T CB 1.723 70.615 68.868 0.040 0.000 1.023 98 T HN 0.694 nan 8.240 nan 0.000 0.447 99 L N 5.643 126.571 121.223 -0.492 0.000 2.360 99 L HA 0.583 4.931 4.340 0.013 0.000 0.276 99 L C -0.803 175.752 176.870 -0.525 0.000 1.121 99 L CA 0.116 54.500 54.840 -0.759 0.000 0.845 99 L CB 0.554 41.637 42.059 -1.626 0.000 1.143 99 L HN 0.400 nan 8.230 nan 0.000 0.452 100 V N 7.327 126.918 119.914 -0.539 0.000 2.334 100 V HA 0.374 4.502 4.120 0.013 0.000 0.281 100 V C 0.158 175.976 176.094 -0.461 0.000 1.016 100 V CA -0.439 61.530 62.300 -0.553 0.000 0.832 100 V CB 1.123 32.406 31.823 -0.899 0.000 0.999 100 V HN 0.576 nan 8.190 nan 0.000 0.439 101 I N 4.371 124.771 120.570 -0.282 0.000 2.304 101 I HA 0.382 4.560 4.170 0.013 0.000 0.291 101 I C 0.307 176.389 176.117 -0.058 0.000 1.018 101 I CA 0.016 61.232 61.300 -0.140 0.000 1.260 101 I CB 1.056 38.992 38.000 -0.107 0.000 1.390 101 I HN 0.653 nan 8.210 nan 0.000 0.475 102 E N 6.090 126.301 120.200 0.018 0.000 2.129 102 E HA 0.602 4.960 4.350 0.013 0.000 0.268 102 E C -0.808 175.895 176.600 0.172 0.000 0.900 102 E CA -0.801 55.658 56.400 0.098 0.000 0.755 102 E CB 1.453 31.250 29.700 0.162 0.000 1.117 102 E HN 0.710 nan 8.360 nan 0.000 0.410 103 A N 5.071 128.016 122.820 0.209 0.000 2.366 103 A HA 0.464 4.792 4.320 0.013 0.000 0.272 103 A C -0.299 177.525 177.584 0.399 0.000 1.135 103 A CA -0.264 51.958 52.037 0.309 0.000 0.804 103 A CB 0.459 19.679 19.000 0.367 0.000 1.064 103 A HN 0.724 nan 8.150 nan 0.000 0.499 104 R N 1.361 122.045 120.500 0.306 0.000 2.621 104 R HA 0.338 4.686 4.340 0.013 0.000 0.292 104 R C -0.649 175.647 176.300 -0.006 0.000 0.969 104 R CA -0.720 55.504 56.100 0.207 0.000 0.887 104 R CB 2.221 32.604 30.300 0.138 0.000 1.180 104 R HN 0.733 nan 8.270 nan 0.000 0.450 105 K N 3.832 124.114 120.400 -0.197 0.000 2.262 105 K HA 0.045 4.373 4.320 0.013 0.000 0.288 105 K C -0.898 175.563 176.600 -0.232 0.000 1.090 105 K CA 0.191 56.225 56.287 -0.422 0.000 0.918 105 K CB 0.309 32.533 32.500 -0.459 0.000 1.139 105 K HN 0.704 nan 8.250 nan 0.000 0.462 106 E N 4.474 124.528 120.200 -0.243 0.000 2.381 106 E HA 0.172 4.530 4.350 0.013 0.000 0.286 106 E C -0.653 175.851 176.600 -0.160 0.000 0.960 106 E CA -0.912 55.397 56.400 -0.153 0.000 0.793 106 E CB 0.716 30.376 29.700 -0.068 0.000 1.225 106 E HN 0.181 nan 8.360 nan 0.000 0.420 107 I N 3.183 123.670 120.570 -0.139 0.000 2.556 107 I HA 0.204 4.382 4.170 0.013 0.000 0.284 107 I C 0.216 176.278 176.117 -0.092 0.000 1.114 107 I CA -0.243 60.984 61.300 -0.121 0.000 1.418 107 I CB 0.258 38.192 38.000 -0.110 0.000 1.394 107 I HN 0.639 nan 8.210 nan 0.000 0.552 108 I N 6.192 126.714 120.570 -0.079 0.000 2.548 108 I HA 0.255 4.433 4.170 0.013 0.000 0.287 108 I C -0.664 175.387 176.117 -0.110 0.000 1.103 108 I CA -0.162 61.066 61.300 -0.119 0.000 1.049 108 I CB 2.089 39.974 38.000 -0.192 0.000 1.232 108 I HN 0.482 nan 8.210 nan 0.000 0.429 109 T N 5.608 120.089 114.554 -0.123 0.000 2.758 109 T HA 0.289 4.647 4.350 0.013 0.000 0.285 109 T C -0.576 174.067 174.700 -0.095 0.000 0.981 109 T CA -0.336 61.706 62.100 -0.096 0.000 0.965 109 T CB 1.132 69.951 68.868 -0.083 0.000 0.927 109 T HN 0.425 nan 8.240 nan 0.000 0.448 110 D N 3.959 124.341 120.400 -0.030 0.000 2.425 110 D HA 0.316 4.964 4.640 0.013 0.000 0.240 110 D C -1.418 174.922 176.300 0.066 0.000 1.080 110 D CA -2.503 51.516 54.000 0.031 0.000 0.836 110 D CB 2.076 42.968 40.800 0.154 0.000 1.125 110 D HN 0.101 nan 8.370 nan 0.000 0.525 111 P HA -0.154 nan 4.420 nan 0.000 0.217 111 P C 0.304 177.630 177.300 0.044 0.000 1.148 111 P CA 1.228 64.343 63.100 0.026 0.000 0.828 111 P CB 0.324 32.035 31.700 0.018 0.000 0.783 112 N N -0.831 117.913 118.700 0.074 0.000 2.446 112 N HA -0.023 4.725 4.740 0.013 0.000 0.179 112 N C 1.623 177.194 175.510 0.103 0.000 1.054 112 N CA 0.443 53.537 53.050 0.074 0.000 0.905 112 N CB 0.035 38.565 38.487 0.071 0.000 0.973 112 N HN 0.312 nan 8.380 nan 0.000 0.448 113 E N -0.378 119.929 120.200 0.178 0.000 2.444 113 E HA 0.279 4.637 4.350 0.013 0.000 0.203 113 E C 0.869 177.604 176.600 0.226 0.000 0.847 113 E CA 0.292 56.858 56.400 0.275 0.000 1.142 113 E CB 1.106 31.093 29.700 0.480 0.000 1.125 113 E HN 0.242 nan 8.360 nan 0.000 0.521 114 G N 0.630 109.511 108.800 0.135 0.000 2.302 114 G HA2 -0.055 3.913 3.960 0.013 0.000 0.276 114 G HA3 -0.055 3.913 3.960 0.013 0.000 0.276 114 G C -1.001 173.696 174.900 -0.338 0.000 1.316 114 G CA -0.588 44.404 45.100 -0.182 0.000 0.988 114 G HN -0.015 nan 8.290 nan 0.000 0.479 115 T N 0.671 114.875 114.554 -0.583 0.000 2.824 115 T HA 0.734 5.092 4.350 0.013 0.000 0.280 115 T C -1.067 173.166 174.700 -0.777 0.000 0.995 115 T CA 0.086 61.907 62.100 -0.464 0.000 1.009 115 T CB 0.962 69.674 68.868 -0.260 0.000 0.955 115 T HN 0.462 nan 8.240 nan 0.000 0.452 116 F N 1.015 120.923 119.950 -0.069 0.000 2.588 116 F HA 0.472 5.008 4.527 0.014 0.000 0.314 116 F C 0.739 176.456 175.800 -0.139 0.000 1.069 116 F CA -1.151 56.825 58.000 -0.040 0.000 0.931 116 F CB 1.497 40.537 39.000 0.066 0.000 1.260 116 F HN 0.325 nan 8.300 nan 0.000 0.465 117 L N 0.827 122.016 121.223 -0.058 0.000 2.585 117 L HA 0.245 4.593 4.340 0.013 0.000 0.226 117 L C -1.044 175.354 176.870 -0.786 0.000 1.113 117 L CA 0.197 54.745 54.840 -0.487 0.000 0.876 117 L CB -0.146 41.484 42.059 -0.714 0.000 1.072 117 L HN 0.496 nan 8.230 nan 0.000 0.468 118 Y N -0.317 119.995 120.300 0.020 0.000 2.457 118 Y HA 0.486 5.043 4.550 0.013 0.000 0.343 118 Y C 0.315 176.239 175.900 0.040 0.000 0.994 118 Y CA -1.298 56.778 58.100 -0.040 0.000 1.031 118 Y CB 1.836 40.264 38.460 -0.054 0.000 1.246 118 Y HN -0.161 nan 8.280 nan 0.000 0.449 119 T N -1.460 113.209 114.554 0.192 0.000 2.932 119 T HA 0.880 5.238 4.350 0.013 0.000 0.289 119 T C -0.390 174.432 174.700 0.203 0.000 1.039 119 T CA -0.719 61.495 62.100 0.192 0.000 1.024 119 T CB 2.225 71.194 68.868 0.169 0.000 1.090 119 T HN 0.640 nan 8.240 nan 0.000 0.496 120 S N -0.077 115.757 115.700 0.223 0.000 2.755 120 S HA 0.747 5.225 4.470 0.013 0.000 0.286 120 S C -1.586 173.264 174.600 0.418 0.000 1.207 120 S CA -0.731 57.638 58.200 0.282 0.000 0.892 120 S CB 1.059 64.422 63.200 0.272 0.000 1.240 120 S HN 0.945 nan 8.310 nan 0.000 0.525 121 S N 0.307 116.246 115.700 0.399 0.000 2.570 121 S HA 0.739 5.217 4.470 0.013 0.000 0.286 121 S C -1.300 173.206 174.600 -0.157 0.000 1.099 121 S CA -0.694 57.658 58.200 0.254 0.000 0.913 121 S CB 1.835 65.168 63.200 0.222 0.000 1.085 121 S HN 0.657 nan 8.310 nan 0.000 0.480 122 R N 1.893 122.100 120.500 -0.489 0.000 2.539 122 R HA 0.522 4.870 4.340 0.013 0.000 0.295 122 R C -2.178 173.889 176.300 -0.388 0.000 1.138 122 R CA -0.478 55.181 56.100 -0.733 0.000 0.936 122 R CB 0.281 29.613 30.300 -1.614 0.000 1.182 122 R HN 0.454 nan 8.270 nan 0.000 0.459 123 L N 4.739 125.783 121.223 -0.299 0.000 2.309 123 L HA 0.553 4.901 4.340 0.013 0.000 0.282 123 L C -0.372 176.524 176.870 0.044 0.000 1.036 123 L CA -0.174 54.528 54.840 -0.230 0.000 0.806 123 L CB 1.608 43.397 42.059 -0.451 0.000 1.220 123 L HN 0.594 nan 8.230 nan 0.000 0.429 124 K N -0.972 119.514 120.400 0.144 0.000 2.435 124 K HA 0.607 4.935 4.320 0.013 0.000 0.251 124 K C -0.033 176.621 176.600 0.089 0.000 0.954 124 K CA -0.537 55.834 56.287 0.139 0.000 0.820 124 K CB 1.819 34.297 32.500 -0.036 0.000 1.292 124 K HN 0.491 nan 8.250 nan 0.000 0.436 125 T N -2.517 112.005 114.554 -0.054 0.000 3.145 125 T HA 0.028 4.386 4.350 0.013 0.000 0.255 125 T C 0.199 174.693 174.700 -0.343 0.000 1.039 125 T CA -0.288 61.631 62.100 -0.302 0.000 0.928 125 T CB -0.128 68.430 68.868 -0.518 0.000 1.029 125 T HN 0.702 nan 8.240 nan 0.000 0.554 126 E N 1.041 120.913 120.200 -0.547 0.000 2.652 126 E HA 0.242 4.600 4.350 0.013 0.000 0.255 126 E C 1.418 177.730 176.600 -0.479 0.000 0.952 126 E CA 1.003 56.828 56.400 -0.958 0.000 0.947 126 E CB -0.534 28.367 29.700 -1.333 0.000 0.912 126 E HN 0.568 nan 8.360 nan 0.000 0.489 127 G N 4.191 112.763 108.800 -0.380 0.000 2.189 127 G HA2 -0.351 3.617 3.960 0.013 0.000 0.267 127 G HA3 -0.351 3.617 3.960 0.013 0.000 0.267 127 G C 0.758 175.539 174.900 -0.198 0.000 0.975 127 G CA 0.907 45.865 45.100 -0.236 0.000 0.644 127 G HN 0.636 nan 8.290 nan 0.000 0.537 128 K N -1.524 118.732 120.400 -0.241 0.000 2.412 128 K HA 0.443 4.771 4.320 0.013 0.000 0.201 128 K C 0.176 176.599 176.600 -0.294 0.000 1.275 128 K CA 0.955 57.123 56.287 -0.198 0.000 0.910 128 K CB 1.275 33.689 32.500 -0.144 0.000 1.346 128 K HN 0.288 nan 8.250 nan 0.000 0.490 129 V N 3.187 122.820 119.914 -0.469 0.000 2.569 129 V HA 0.291 4.419 4.120 0.013 0.000 0.301 129 V C -1.029 174.521 176.094 -0.907 0.000 1.044 129 V CA -0.938 60.878 62.300 -0.807 0.000 0.874 129 V CB 1.532 32.619 31.823 -1.226 0.000 1.002 129 V HN 0.326 nan 8.190 nan 0.000 0.424 130 E N 3.716 123.300 120.200 -1.028 0.000 2.393 130 E HA 0.815 5.173 4.350 0.013 0.000 0.273 130 E C -2.000 173.985 176.600 -1.024 0.000 0.918 130 E CA -0.878 55.031 56.400 -0.819 0.000 0.773 130 E CB 2.785 32.325 29.700 -0.266 0.000 1.275 130 E HN 0.348 nan 8.360 nan 0.000 0.451 131 F N 0.295 120.273 119.950 0.047 0.000 2.556 131 F HA 0.491 5.026 4.527 0.013 0.000 0.314 131 F C -0.254 175.586 175.800 0.067 0.000 1.106 131 F CA -0.768 57.265 58.000 0.055 0.000 0.911 131 F CB 2.655 41.724 39.000 0.116 0.000 1.190 131 F HN 0.339 nan 8.300 nan 0.000 0.448 132 S N 2.861 118.580 115.700 0.032 0.000 2.503 132 S HA 0.624 5.102 4.470 0.013 0.000 0.301 132 S C -2.827 171.482 174.600 -0.484 0.000 1.087 132 S CA -1.383 56.702 58.200 -0.191 0.000 1.042 132 S CB 2.070 65.233 63.200 -0.062 0.000 1.043 132 S HN 0.287 nan 8.310 nan 0.000 0.489 133 P HA 0.434 nan 4.420 nan 0.000 0.287 133 P C -2.959 174.142 177.300 -0.331 0.000 1.281 133 P CA -1.879 60.680 63.100 -0.902 0.000 0.781 133 P CB 0.558 31.387 31.700 -1.452 0.000 0.903 134 P HA 0.272 nan 4.420 nan 0.000 0.249 134 P C -0.912 176.540 177.300 0.254 0.000 1.608 134 P CA -0.699 62.408 63.100 0.011 0.000 1.232 134 P CB 1.408 33.104 31.700 -0.007 0.000 1.323 135 V N 0.426 120.393 119.914 0.089 0.000 3.078 135 V HA 0.692 4.820 4.120 0.013 0.000 0.311 135 V C -0.731 175.260 176.094 -0.173 0.000 1.138 135 V CA -1.187 61.200 62.300 0.146 0.000 1.007 135 V CB 2.401 34.271 31.823 0.077 0.000 1.045 135 V HN 0.027 nan 8.190 nan 0.000 0.432 136 V N 2.868 122.616 119.914 -0.277 0.000 2.370 136 V HA 0.584 4.712 4.120 0.013 0.000 0.283 136 V C -0.207 175.880 176.094 -0.013 0.000 1.023 136 V CA -0.357 61.745 62.300 -0.329 0.000 0.857 136 V CB 1.503 32.963 31.823 -0.605 0.000 0.985 136 V HN 0.779 nan 8.190 nan 0.000 0.443 137 V N 5.719 125.631 119.914 -0.002 0.000 2.409 137 V HA 0.642 4.770 4.120 0.013 0.000 0.291 137 V C -0.226 175.978 176.094 0.185 0.000 1.020 137 V CA -0.508 61.830 62.300 0.063 0.000 0.848 137 V CB 1.510 33.303 31.823 -0.049 0.000 0.990 137 V HN 1.073 nan 8.190 nan 0.000 0.430 138 E N 4.027 124.449 120.200 0.369 0.000 2.413 138 E HA 0.911 5.269 4.350 0.013 0.000 0.277 138 E C -1.161 175.654 176.600 0.359 0.000 0.958 138 E CA -1.122 55.526 56.400 0.414 0.000 0.779 138 E CB 2.603 32.510 29.700 0.345 0.000 1.278 138 E HN 0.785 nan 8.360 nan 0.000 0.456 139 A N 1.775 124.663 122.820 0.114 0.000 2.486 139 A HA 0.629 4.957 4.320 0.013 0.000 0.300 139 A C -1.202 176.256 177.584 -0.210 0.000 1.048 139 A CA -0.831 51.070 52.037 -0.227 0.000 0.696 139 A CB 1.813 20.241 19.000 -0.954 0.000 1.278 139 A HN 0.613 nan 8.150 nan 0.000 0.405 140 R N 2.043 122.197 120.500 -0.578 0.000 2.207 140 R HA 0.675 5.023 4.340 0.013 0.000 0.334 140 R C -1.372 174.866 176.300 -0.102 0.000 1.013 140 R CA -0.108 55.705 56.100 -0.479 0.000 0.858 140 R CB 0.202 29.892 30.300 -1.017 0.000 1.094 140 R HN 0.656 nan 8.270 nan 0.000 0.457 141 I N 3.539 124.217 120.570 0.181 0.000 2.619 141 I HA 0.311 4.489 4.170 0.013 0.000 0.292 141 I C -0.718 175.504 176.117 0.175 0.000 1.100 141 I CA -0.941 60.504 61.300 0.242 0.000 1.043 141 I CB 2.347 40.469 38.000 0.203 0.000 1.239 141 I HN 0.449 nan 8.210 nan 0.000 0.420 142 K N 6.373 126.633 120.400 -0.235 0.000 2.206 142 K HA 0.693 5.021 4.320 0.013 0.000 0.264 142 K C -1.412 175.014 176.600 -0.291 0.000 0.967 142 K CA -0.503 55.490 56.287 -0.490 0.000 0.844 142 K CB 1.273 33.034 32.500 -1.233 0.000 1.099 142 K HN 0.543 nan 8.250 nan 0.000 0.441 143 L N 5.645 126.710 121.223 -0.263 0.000 2.344 143 L HA 0.549 4.897 4.340 0.013 0.000 0.272 143 L C -2.071 174.666 176.870 -0.221 0.000 1.035 143 L CA -2.376 52.265 54.840 -0.332 0.000 0.807 143 L CB 1.601 43.184 42.059 -0.793 0.000 1.237 143 L HN 0.608 nan 8.230 nan 0.000 0.442 144 P HA 0.163 nan 4.420 nan 0.000 0.285 144 P C -1.340 176.027 177.300 0.112 0.000 1.259 144 P CA -0.616 62.474 63.100 -0.017 0.000 0.794 144 P CB 1.316 33.007 31.700 -0.015 0.000 0.940 145 K N 1.834 122.274 120.400 0.067 0.000 2.205 145 K HA 0.596 4.924 4.320 0.013 0.000 0.279 145 K C -0.191 176.410 176.600 0.002 0.000 1.027 145 K CA -0.127 56.221 56.287 0.102 0.000 0.932 145 K CB 0.232 32.766 32.500 0.058 0.000 1.032 145 K HN 0.839 nan 8.250 nan 0.000 0.466 146 G N 2.625 111.420 108.800 -0.009 0.000 2.277 146 G HA2 -0.003 3.965 3.960 0.013 0.000 0.272 146 G HA3 -0.003 3.965 3.960 0.013 0.000 0.272 146 G C -1.724 173.131 174.900 -0.075 0.000 1.692 146 G CA -1.102 43.951 45.100 -0.079 0.000 0.926 146 G HN 0.604 nan 8.290 nan 0.000 0.720 147 K N 0.715 121.082 120.400 -0.056 0.000 2.511 147 K HA 0.462 4.790 4.320 0.013 0.000 0.280 147 K C 1.597 178.140 176.600 -0.095 0.000 1.008 147 K CA 2.123 58.370 56.287 -0.068 0.000 1.050 147 K CB 0.396 32.849 32.500 -0.078 0.000 0.889 147 K HN 2.334 nan 8.250 nan 0.000 0.484 148 G N 2.924 111.651 108.800 -0.122 0.000 2.217 148 G HA2 -0.257 3.711 3.960 0.013 0.000 0.246 148 G HA3 -0.257 3.711 3.960 0.013 0.000 0.246 148 G C -0.098 174.778 174.900 -0.039 0.000 0.990 148 G CA 0.241 45.281 45.100 -0.100 0.000 0.627 148 G HN 0.516 nan 8.290 nan 0.000 0.522 149 L N -0.302 120.899 121.223 -0.035 0.000 2.319 149 L HA 0.506 4.854 4.340 0.013 0.000 0.280 149 L C 0.253 177.209 176.870 0.143 0.000 1.099 149 L CA -0.678 54.191 54.840 0.049 0.000 0.828 149 L CB 0.663 42.732 42.059 0.017 0.000 1.150 149 L HN 0.220 nan 8.230 nan 0.000 0.442 150 W N 7.506 128.792 121.300 -0.023 0.000 2.104 150 W HA 0.427 5.096 4.660 0.015 0.000 0.291 150 W C -2.614 173.920 176.519 0.024 0.000 0.936 150 W CA -3.055 54.267 57.345 -0.039 0.000 1.856 150 W CB 0.444 29.866 29.460 -0.063 0.000 2.036 150 W HN 0.203 nan 8.180 nan 0.000 0.393 151 P HA 0.449 nan 4.420 nan 0.000 0.272 151 P C -0.702 176.631 177.300 0.056 0.000 1.223 151 P CA 0.249 63.419 63.100 0.116 0.000 0.784 151 P CB 1.496 33.256 31.700 0.100 0.000 0.923 152 A N 2.082 124.916 122.820 0.024 0.000 2.547 152 A HA 0.638 4.966 4.320 0.013 0.000 0.297 152 A C -1.946 175.853 177.584 0.357 0.000 1.056 152 A CA -0.369 51.716 52.037 0.080 0.000 0.688 152 A CB 0.931 19.796 19.000 -0.225 0.000 1.282 152 A HN 0.396 nan 8.150 nan 0.000 0.400 153 F N 5.146 125.218 119.950 0.203 0.000 2.496 153 F HA 0.821 5.356 4.527 0.013 0.000 0.341 153 F C -1.036 174.982 175.800 0.363 0.000 1.134 153 F CA -1.468 56.673 58.000 0.235 0.000 0.968 153 F CB 0.854 39.916 39.000 0.103 0.000 1.205 153 F HN 0.746 nan 8.300 nan 0.000 0.436 154 W N 5.625 126.824 121.300 -0.169 0.000 2.961 154 W HA 0.716 5.385 4.660 0.015 0.000 0.368 154 W C -2.255 174.137 176.519 -0.211 0.000 1.213 154 W CA -1.713 55.487 57.345 -0.242 0.000 1.173 154 W CB 1.079 30.485 29.460 -0.091 0.000 1.487 154 W HN 0.444 nan 8.180 nan 0.000 0.585 155 M N 1.666 121.229 119.600 -0.061 0.000 2.550 155 M HA 0.623 5.111 4.480 0.013 0.000 0.292 155 M C -1.720 174.560 176.300 -0.034 0.000 1.221 155 M CA -0.998 54.194 55.300 -0.180 0.000 0.873 155 M CB 2.659 35.177 32.600 -0.137 0.000 1.727 155 M HN 0.181 nan 8.290 nan 0.000 0.459 156 L N 0.878 121.828 121.223 -0.456 0.000 2.401 156 L HA 0.719 5.067 4.340 0.013 0.000 0.266 156 L C 0.031 176.300 176.870 -1.002 0.000 0.991 156 L CA -0.026 54.469 54.840 -0.576 0.000 0.818 156 L CB 2.181 43.736 42.059 -0.840 0.000 1.321 156 L HN 0.826 nan 8.230 nan 0.000 0.413 157 G N 1.615 109.647 108.800 -1.279 0.000 2.305 157 G HA2 0.209 4.177 3.960 0.013 0.000 0.243 157 G HA3 0.209 4.177 3.960 0.013 0.000 0.243 157 G C 0.631 175.233 174.900 -0.497 0.000 1.288 157 G CA 0.204 44.464 45.100 -1.400 0.000 0.901 157 G HN 0.782 nan 8.290 nan 0.000 0.516 158 S N 1.096 116.637 115.700 -0.264 0.000 2.447 158 S HA -0.154 4.324 4.470 0.013 0.000 0.233 158 S C 1.992 176.581 174.600 -0.020 0.000 1.006 158 S CA 1.124 59.337 58.200 0.022 0.000 0.957 158 S CB -0.199 63.018 63.200 0.028 0.000 0.773 158 S HN 0.925 nan 8.310 nan 0.000 0.507 159 N N 1.070 119.718 118.700 -0.086 0.000 2.434 159 N HA 0.146 4.894 4.740 0.013 0.000 0.196 159 N C 1.469 176.954 175.510 -0.041 0.000 1.183 159 N CA -0.086 52.929 53.050 -0.058 0.000 0.849 159 N CB -0.281 38.165 38.487 -0.068 0.000 0.992 159 N HN 0.349 nan 8.380 nan 0.000 0.460 160 I N 1.159 121.718 120.570 -0.019 0.000 2.264 160 I HA -0.277 3.901 4.170 0.013 0.000 0.248 160 I C 2.133 178.282 176.117 0.052 0.000 1.111 160 I CA 1.265 62.581 61.300 0.027 0.000 1.382 160 I CB 0.064 38.117 38.000 0.089 0.000 1.060 160 I HN 0.218 nan 8.210 nan 0.000 0.418 161 R N 0.005 120.533 120.500 0.047 0.000 2.189 161 R HA -0.131 4.217 4.340 0.013 0.000 0.218 161 R C 2.071 178.392 176.300 0.035 0.000 1.074 161 R CA 1.109 57.241 56.100 0.053 0.000 0.991 161 R CB -0.134 30.194 30.300 0.046 0.000 0.883 161 R HN 0.543 nan 8.270 nan 0.000 0.457 162 E N 0.536 120.745 120.200 0.016 0.000 2.099 162 E HA -0.090 4.268 4.350 0.013 0.000 0.191 162 E C 1.673 178.277 176.600 0.005 0.000 0.962 162 E CA 1.058 57.462 56.400 0.007 0.000 0.826 162 E CB 0.473 30.171 29.700 -0.005 0.000 0.788 162 E HN 0.214 nan 8.360 nan 0.000 0.461 163 V N -2.589 117.321 119.914 -0.006 0.000 3.644 163 V HA 0.427 4.555 4.120 0.013 0.000 0.267 163 V C 0.855 176.947 176.094 -0.004 0.000 1.277 163 V CA 0.499 62.789 62.300 -0.016 0.000 1.096 163 V CB -0.125 31.669 31.823 -0.049 0.000 0.828 163 V HN 0.355 nan 8.190 nan 0.000 0.446 164 G N -0.083 108.733 108.800 0.028 0.000 2.782 164 G HA2 -0.296 3.672 3.960 0.013 0.000 0.228 164 G HA3 -0.296 3.672 3.960 0.013 0.000 0.228 164 G C -0.898 174.063 174.900 0.102 0.000 1.372 164 G CA -0.068 45.080 45.100 0.080 0.000 0.862 164 G HN 1.233 nan 8.290 nan 0.000 0.547 165 W N 2.303 123.586 121.300 -0.028 0.000 2.299 165 W HA 0.674 5.342 4.660 0.013 0.000 0.319 165 W C -1.484 175.005 176.519 -0.051 0.000 1.008 165 W CA -1.389 55.929 57.345 -0.045 0.000 1.384 165 W CB 1.804 31.248 29.460 -0.028 0.000 1.220 165 W HN 0.549 nan 8.180 nan 0.000 0.402 166 P HA 0.153 nan 4.420 nan 0.000 0.324 166 P C 0.865 177.719 177.300 -0.744 0.000 1.230 166 P CA 0.213 62.505 63.100 -1.347 0.000 1.049 166 P CB 0.976 32.042 31.700 -1.057 0.000 1.516 167 N N 0.891 119.338 118.700 -0.422 0.000 2.223 167 N HA -0.121 4.627 4.740 0.013 0.000 0.185 167 N C 1.756 177.091 175.510 -0.293 0.000 1.016 167 N CA 1.739 54.615 53.050 -0.290 0.000 0.863 167 N CB -1.021 37.369 38.487 -0.162 0.000 0.983 167 N HN 0.373 nan 8.380 nan 0.000 0.429 168 C N -0.844 118.291 119.300 -0.276 0.000 2.432 168 C HA 0.385 4.853 4.460 0.013 0.000 0.280 168 C C 1.264 176.014 174.990 -0.401 0.000 1.353 168 C CA -0.114 58.730 59.018 -0.290 0.000 1.766 168 C CB -1.425 26.200 27.740 -0.191 0.000 1.924 168 C HN 0.516 nan 8.230 nan 0.000 0.509 169 G N 0.277 108.866 108.800 -0.351 0.000 2.705 169 G HA2 0.064 4.032 3.960 0.013 0.000 0.686 169 G HA3 0.064 4.032 3.960 0.013 0.000 0.686 169 G C -0.928 174.141 174.900 0.282 0.000 1.285 169 G CA 0.059 45.077 45.100 -0.137 0.000 0.800 169 G HN 1.036 nan 8.290 nan 0.000 0.611 170 E N -0.092 120.476 120.200 0.613 0.000 2.290 170 E HA 0.588 4.946 4.350 0.013 0.000 0.274 170 E C -0.612 176.298 176.600 0.517 0.000 0.889 170 E CA -1.025 55.769 56.400 0.657 0.000 0.760 170 E CB 1.282 31.410 29.700 0.713 0.000 1.206 170 E HN 0.630 nan 8.360 nan 0.000 0.419 171 I N 3.967 124.709 120.570 0.287 0.000 2.390 171 I HA 0.249 4.427 4.170 0.013 0.000 0.283 171 I C -0.677 175.534 176.117 0.157 0.000 1.016 171 I CA -0.740 60.554 61.300 -0.010 0.000 1.151 171 I CB 1.351 39.000 38.000 -0.584 0.000 1.293 171 I HN 0.357 nan 8.210 nan 0.000 0.458 172 D N 7.654 128.239 120.400 0.309 0.000 2.393 172 D HA 0.241 4.889 4.640 0.013 0.000 0.232 172 D C 1.233 177.761 176.300 0.380 0.000 1.192 172 D CA 0.005 54.190 54.000 0.308 0.000 0.882 172 D CB 1.957 42.921 40.800 0.273 0.000 1.038 172 D HN 0.494 nan 8.370 nan 0.000 0.499 173 I N 1.107 121.757 120.570 0.134 0.000 2.353 173 I HA -0.090 4.088 4.170 0.013 0.000 0.248 173 I C 1.176 177.475 176.117 0.304 0.000 1.119 173 I CA 0.981 62.349 61.300 0.113 0.000 1.417 173 I CB 0.163 37.914 38.000 -0.416 0.000 1.078 173 I HN 0.280 nan 8.210 nan 0.000 0.421 174 M N 0.812 120.520 119.600 0.179 0.000 2.284 174 M HA 0.408 4.896 4.480 0.013 0.000 0.281 174 M C -1.765 174.560 176.300 0.042 0.000 1.083 174 M CA -0.162 55.147 55.300 0.015 0.000 0.965 174 M CB 2.142 34.499 32.600 -0.404 0.000 1.717 174 M HN -0.037 nan 8.290 nan 0.000 0.479 175 E N 2.800 123.054 120.200 0.090 0.000 2.312 175 E HA 0.691 5.049 4.350 0.013 0.000 0.267 175 E C -2.056 174.641 176.600 0.161 0.000 0.894 175 E CA -0.594 55.914 56.400 0.179 0.000 0.773 175 E CB 3.277 33.209 29.700 0.387 0.000 1.241 175 E HN 0.517 nan 8.360 nan 0.000 0.432 176 F N 2.288 122.225 119.950 -0.023 0.000 2.581 176 F HA 0.452 4.987 4.527 0.013 0.000 0.311 176 F C -1.978 173.748 175.800 -0.123 0.000 1.113 176 F CA -0.697 57.225 58.000 -0.130 0.000 0.935 176 F CB 1.008 39.898 39.000 -0.183 0.000 1.232 176 F HN 0.275 nan 8.300 nan 0.000 0.445 177 L N 5.629 126.282 121.223 -0.949 0.000 2.305 177 L HA 0.424 4.772 4.340 0.013 0.000 0.284 177 L C 1.145 177.347 176.870 -1.113 0.000 1.013 177 L CA -0.677 53.664 54.840 -0.831 0.000 0.819 177 L CB 1.727 43.350 42.059 -0.727 0.000 1.227 177 L HN 0.943 nan 8.230 nan 0.000 0.417 178 G N 0.941 109.376 108.800 -0.608 0.000 2.559 178 G HA2 -0.212 3.756 3.960 0.013 0.000 0.216 178 G HA3 -0.212 3.756 3.960 0.013 0.000 0.216 178 G C 1.238 176.004 174.900 -0.224 0.000 1.126 178 G CA 0.417 45.300 45.100 -0.361 0.000 0.778 178 G HN 0.888 nan 8.290 nan 0.000 0.543 179 H N -0.213 118.658 119.070 -0.331 0.000 2.548 179 H HA 0.154 4.717 4.556 0.013 0.000 0.268 179 H C -0.186 175.016 175.328 -0.210 0.000 0.975 179 H CA 0.521 56.437 56.048 -0.219 0.000 1.195 179 H CB 0.383 30.026 29.762 -0.198 0.000 1.397 179 H HN 0.266 nan 8.280 nan 0.000 0.572 180 E N 2.502 122.214 120.200 -0.814 0.000 3.167 180 E HA 0.176 4.534 4.350 0.013 0.000 0.212 180 E C -2.026 174.398 176.600 -0.293 0.000 1.143 180 E CA -1.761 54.293 56.400 -0.576 0.000 1.002 180 E CB 1.668 30.953 29.700 -0.692 0.000 1.315 180 E HN 0.363 nan 8.360 nan 0.000 0.422 181 P HA -0.081 nan 4.420 nan 0.000 0.228 181 P C 0.828 178.337 177.300 0.348 0.000 1.151 181 P CA 0.681 63.978 63.100 0.329 0.000 0.770 181 P CB 0.289 32.099 31.700 0.182 0.000 0.786 182 R N -1.154 119.435 120.500 0.147 0.000 2.312 182 R HA 0.180 4.528 4.340 0.013 0.000 0.205 182 R C 0.273 176.711 176.300 0.231 0.000 0.904 182 R CA 0.431 56.563 56.100 0.053 0.000 1.052 182 R CB 0.269 30.521 30.300 -0.079 0.000 1.014 182 R HN 0.101 nan 8.270 nan 0.000 0.503 183 T N 1.568 116.282 114.554 0.266 0.000 2.841 183 T HA 0.524 4.882 4.350 0.013 0.000 0.283 183 T C -0.382 174.278 174.700 -0.067 0.000 1.000 183 T CA -0.701 61.424 62.100 0.042 0.000 0.977 183 T CB 1.714 70.451 68.868 -0.219 0.000 0.979 183 T HN 0.051 nan 8.240 nan 0.000 0.446 184 I N -0.852 119.526 120.570 -0.320 0.000 3.002 184 I HA 0.666 4.844 4.170 0.013 0.000 0.310 184 I C -0.716 175.069 176.117 -0.553 0.000 1.087 184 I CA -0.938 60.098 61.300 -0.440 0.000 1.017 184 I CB 1.825 39.429 38.000 -0.661 0.000 1.226 184 I HN 0.555 nan 8.210 nan 0.000 0.443 185 H N 1.382 120.415 119.070 -0.062 0.000 2.637 185 H HA 0.672 5.235 4.556 0.013 0.000 0.363 185 H C -0.710 174.668 175.328 0.084 0.000 1.131 185 H CA -0.943 55.136 56.048 0.051 0.000 1.183 185 H CB 2.247 32.155 29.762 0.244 0.000 1.637 185 H HN 1.026 nan 8.280 nan 0.000 0.531 186 G N 1.183 110.040 108.800 0.094 0.000 2.470 186 G HA2 0.519 4.487 3.960 0.013 0.000 0.320 186 G HA3 0.519 4.487 3.960 0.013 0.000 0.320 186 G C -0.803 173.797 174.900 -0.499 0.000 1.245 186 G CA -0.396 44.543 45.100 -0.268 0.000 0.935 186 G HN 0.503 nan 8.290 nan 0.000 0.476 187 T N 0.246 114.704 114.554 -0.160 0.000 2.923 187 T HA 0.522 4.880 4.350 0.013 0.000 0.311 187 T C -1.146 173.636 174.700 0.137 0.000 1.183 187 T CA -0.511 61.526 62.100 -0.105 0.000 1.020 187 T CB 2.189 71.010 68.868 -0.078 0.000 1.165 187 T HN 0.503 nan 8.240 nan 0.000 0.482 188 V N 2.475 122.412 119.914 0.038 0.000 2.555 188 V HA 0.568 4.696 4.120 0.013 0.000 0.302 188 V C -1.388 174.689 176.094 -0.028 0.000 1.038 188 V CA -0.539 61.799 62.300 0.063 0.000 0.887 188 V CB 1.478 33.271 31.823 -0.051 0.000 0.991 188 V HN 0.953 nan 8.190 nan 0.000 0.434 189 H N 3.282 122.485 119.070 0.221 0.000 2.495 189 H HA 0.860 5.424 4.556 0.014 0.000 0.348 189 H C 0.334 175.536 175.328 -0.209 0.000 1.113 189 H CA 0.299 56.354 56.048 0.012 0.000 1.195 189 H CB 2.044 31.839 29.762 0.056 0.000 1.521 189 H HN 0.972 nan 8.280 nan 0.000 0.509 190 G N 1.246 109.518 108.800 -0.881 0.000 2.645 190 G HA2 0.306 4.274 3.960 0.013 0.000 0.292 190 G HA3 0.306 4.274 3.960 0.013 0.000 0.292 190 G C -3.006 171.143 174.900 -1.252 0.000 1.415 190 G CA -1.779 42.596 45.100 -1.208 0.000 0.785 190 G HN 0.365 nan 8.290 nan 0.000 0.483 191 P HA 0.239 nan 4.420 nan 0.000 0.264 191 P C 0.920 178.059 177.300 -0.268 0.000 1.236 191 P CA 1.512 64.380 63.100 -0.387 0.000 0.811 191 P CB 0.643 32.246 31.700 -0.163 0.000 0.840 192 G N 3.338 111.944 108.800 -0.323 0.000 2.194 192 G HA2 -0.247 3.721 3.960 0.013 0.000 0.236 192 G HA3 -0.247 3.721 3.960 0.013 0.000 0.236 192 G C -0.098 174.447 174.900 -0.592 0.000 0.987 192 G CA 0.144 44.997 45.100 -0.411 0.000 0.635 192 G HN 0.634 nan 8.290 nan 0.000 0.520 193 Y N 0.084 120.094 120.300 -0.483 0.000 2.569 193 Y HA 0.696 5.254 4.550 0.014 0.000 0.310 193 Y C -0.026 175.783 175.900 -0.151 0.000 1.021 193 Y CA -0.549 57.355 58.100 -0.327 0.000 1.152 193 Y CB 0.093 38.379 38.460 -0.290 0.000 1.140 193 Y HN 0.671 nan 8.280 nan 0.000 0.621 194 S N -0.759 114.846 115.700 -0.158 0.000 2.632 194 S HA 0.924 5.402 4.470 0.013 0.000 0.289 194 S C 0.578 175.339 174.600 0.268 0.000 1.115 194 S CA -0.375 57.850 58.200 0.042 0.000 0.889 194 S CB 1.552 64.522 63.200 -0.385 0.000 1.116 194 S HN 1.603 nan 8.310 nan 0.000 0.486 195 G N 2.145 111.319 108.800 0.623 0.000 2.629 195 G HA2 -0.397 3.572 3.960 0.013 0.000 0.313 195 G HA3 -0.397 3.572 3.960 0.013 0.000 0.313 195 G C 1.209 176.201 174.900 0.153 0.000 1.217 195 G CA 1.748 47.052 45.100 0.341 0.000 0.994 195 G HN 2.182 nan 8.290 nan 0.000 0.549 196 S N 0.304 116.025 115.700 0.035 0.000 2.547 196 S HA 0.105 4.583 4.470 0.013 0.000 0.235 196 S C 1.560 176.132 174.600 -0.046 0.000 0.980 196 S CA 1.779 59.943 58.200 -0.060 0.000 0.941 196 S CB -0.010 63.153 63.200 -0.061 0.000 0.763 196 S HN 0.708 nan 8.310 nan 0.000 0.532 197 K N 1.283 121.681 120.400 -0.005 0.000 2.399 197 K HA 0.240 4.568 4.320 0.013 0.000 0.204 197 K C 0.910 177.501 176.600 -0.015 0.000 1.023 197 K CA 0.031 56.312 56.287 -0.011 0.000 1.127 197 K CB 0.480 32.975 32.500 -0.009 0.000 0.856 197 K HN 0.414 nan 8.250 nan 0.000 0.514 198 G N 1.543 110.295 108.800 -0.080 0.000 2.414 198 G HA2 0.090 4.058 3.960 0.013 0.000 0.236 198 G HA3 0.090 4.058 3.960 0.013 0.000 0.236 198 G C 0.007 174.816 174.900 -0.152 0.000 1.293 198 G CA -0.393 44.538 45.100 -0.281 0.000 0.869 198 G HN 0.191 nan 8.290 nan 0.000 0.556 199 I N 1.774 122.315 120.570 -0.048 0.000 2.294 199 I HA 0.171 4.349 4.170 0.013 0.000 0.295 199 I C 0.837 176.942 176.117 -0.020 0.000 1.098 199 I CA 0.136 61.451 61.300 0.025 0.000 1.277 199 I CB 0.517 38.583 38.000 0.110 0.000 1.434 199 I HN 0.323 nan 8.210 nan 0.000 0.498 200 T N 5.489 119.952 114.554 -0.151 0.000 2.932 200 T HA 0.721 5.079 4.350 0.013 0.000 0.289 200 T C -0.750 173.617 174.700 -0.555 0.000 1.039 200 T CA -0.719 61.177 62.100 -0.339 0.000 1.024 200 T CB 1.540 70.289 68.868 -0.198 0.000 1.090 200 T HN 0.553 nan 8.240 nan 0.000 0.496 201 R N 1.586 121.682 120.500 -0.673 0.000 2.548 201 R HA 0.736 5.084 4.340 0.013 0.000 0.280 201 R C -1.330 174.928 176.300 -0.070 0.000 1.061 201 R CA -0.378 55.474 56.100 -0.413 0.000 0.915 201 R CB 1.276 31.177 30.300 -0.664 0.000 1.210 201 R HN 0.760 nan 8.270 nan 0.000 0.442 202 A N 3.718 126.541 122.820 0.005 0.000 2.327 202 A HA 0.475 4.803 4.320 0.013 0.000 0.283 202 A C -1.458 176.054 177.584 -0.120 0.000 1.127 202 A CA -0.320 51.638 52.037 -0.131 0.000 0.810 202 A CB 0.341 19.262 19.000 -0.133 0.000 1.066 202 A HN 0.693 nan 8.150 nan 0.000 0.492 203 Y N 1.524 121.551 120.300 -0.454 0.000 2.328 203 Y HA 0.546 5.104 4.550 0.013 0.000 0.337 203 Y C -0.241 175.549 175.900 -0.184 0.000 0.966 203 Y CA -0.117 57.731 58.100 -0.420 0.000 1.136 203 Y CB 1.742 39.623 38.460 -0.965 0.000 1.170 203 Y HN 0.580 nan 8.280 nan 0.000 0.470 204 T N 7.498 121.678 114.554 -0.624 0.000 2.812 204 T HA 0.444 4.802 4.350 0.013 0.000 0.282 204 T C -0.429 173.918 174.700 -0.589 0.000 0.990 204 T CA -0.628 61.220 62.100 -0.420 0.000 0.960 204 T CB 0.773 69.492 68.868 -0.248 0.000 0.948 204 T HN 0.556 nan 8.240 nan 0.000 0.438 205 L N 4.692 125.663 121.223 -0.419 0.000 2.417 205 L HA 0.337 4.685 4.340 0.013 0.000 0.268 205 L C -1.879 174.845 176.870 -0.243 0.000 1.158 205 L CA -1.963 52.653 54.840 -0.372 0.000 0.819 205 L CB 0.295 42.093 42.059 -0.436 0.000 1.112 205 L HN 0.359 nan 8.230 nan 0.000 0.458 206 P HA 0.053 nan 4.420 nan 0.000 0.271 206 P C -0.937 176.299 177.300 -0.107 0.000 1.218 206 P CA -0.504 62.526 63.100 -0.116 0.000 0.780 206 P CB 0.410 32.065 31.700 -0.075 0.000 0.901 207 E N 1.091 121.239 120.200 -0.085 0.000 2.392 207 E HA 0.342 4.700 4.350 0.013 0.000 0.259 207 E C 0.632 177.199 176.600 -0.055 0.000 1.108 207 E CA -0.261 56.096 56.400 -0.072 0.000 0.916 207 E CB -0.200 29.464 29.700 -0.060 0.000 0.989 207 E HN 0.697 nan 8.360 nan 0.000 0.432 208 G N 1.014 109.785 108.800 -0.048 0.000 2.194 208 G HA2 -0.259 3.709 3.960 0.013 0.000 0.236 208 G HA3 -0.259 3.709 3.960 0.013 0.000 0.236 208 G C 0.110 174.988 174.900 -0.035 0.000 0.987 208 G CA 0.061 45.139 45.100 -0.036 0.000 0.635 208 G HN 1.135 nan 8.290 nan 0.000 0.520 209 V N -2.212 117.673 119.914 -0.048 0.000 2.919 209 V HA 0.883 5.011 4.120 0.013 0.000 0.316 209 V C -2.234 173.828 176.094 -0.053 0.000 1.077 209 V CA -2.836 59.438 62.300 -0.043 0.000 0.977 209 V CB 1.487 33.286 31.823 -0.038 0.000 1.039 209 V HN 0.033 nan 8.190 nan 0.000 0.441 210 P HA 0.170 nan 4.420 nan 0.000 0.263 210 P C -0.673 176.597 177.300 -0.051 0.000 1.195 210 P CA 0.290 63.373 63.100 -0.028 0.000 0.762 210 P CB 0.143 31.833 31.700 -0.017 0.000 0.799 211 D N 1.696 122.040 120.400 -0.092 0.000 2.398 211 D HA 0.005 4.653 4.640 0.013 0.000 0.264 211 D C 0.489 176.680 176.300 -0.181 0.000 1.263 211 D CA -0.147 53.719 54.000 -0.223 0.000 1.037 211 D CB -0.152 40.579 40.800 -0.116 0.000 1.101 211 D HN 0.173 nan 8.370 nan 0.000 0.551 212 F N -1.376 118.526 119.950 -0.079 0.000 2.699 212 F HA 0.048 4.583 4.527 0.013 0.000 0.298 212 F C 2.374 178.054 175.800 -0.200 0.000 1.154 212 F CA 1.124 59.013 58.000 -0.185 0.000 1.457 212 F CB -0.612 38.201 39.000 -0.312 0.000 1.106 212 F HN 0.506 nan 8.300 nan 0.000 0.585 213 T N -4.294 110.259 114.554 -0.001 0.000 3.014 213 T HA 0.082 4.440 4.350 0.013 0.000 0.250 213 T C 1.443 176.105 174.700 -0.063 0.000 1.060 213 T CA 0.307 62.370 62.100 -0.061 0.000 1.040 213 T CB -0.095 68.778 68.868 0.008 0.000 0.971 213 T HN 0.269 nan 8.240 nan 0.000 0.497 214 E N 0.643 120.827 120.200 -0.027 0.000 2.400 214 E HA 0.204 4.562 4.350 0.013 0.000 0.195 214 E C -0.259 176.305 176.600 -0.060 0.000 1.012 214 E CA 0.108 56.484 56.400 -0.039 0.000 0.875 214 E CB 0.359 30.046 29.700 -0.021 0.000 0.859 214 E HN 0.419 nan 8.360 nan 0.000 0.498 215 D N -1.360 119.006 120.400 -0.056 0.000 2.609 215 D HA 0.197 4.845 4.640 0.013 0.000 0.239 215 D C -1.247 174.946 176.300 -0.179 0.000 1.229 215 D CA -0.738 53.187 54.000 -0.124 0.000 0.808 215 D CB 0.956 41.662 40.800 -0.157 0.000 1.448 215 D HN -0.255 nan 8.370 nan 0.000 0.433 216 F N 1.297 121.150 119.950 -0.162 0.000 2.553 216 F HA 0.299 4.833 4.527 0.013 0.000 0.356 216 F C 0.701 176.254 175.800 -0.412 0.000 1.142 216 F CA 0.782 58.686 58.000 -0.160 0.000 1.322 216 F CB 0.466 39.370 39.000 -0.159 0.000 1.126 216 F HN 0.230 nan 8.300 nan 0.000 0.599 217 H N -0.520 118.540 119.070 -0.017 0.000 2.895 217 H HA 0.511 5.075 4.556 0.013 0.000 0.373 217 H C -1.172 173.816 175.328 -0.567 0.000 1.174 217 H CA -0.935 54.936 56.048 -0.296 0.000 1.144 217 H CB 1.584 31.131 29.762 -0.358 0.000 1.793 217 H HN 0.247 nan 8.280 nan 0.000 0.551 218 V N 3.590 123.323 119.914 -0.302 0.000 2.368 218 V HA 0.184 4.312 4.120 0.013 0.000 0.266 218 V C -0.697 175.220 176.094 -0.296 0.000 1.045 218 V CA -0.282 61.900 62.300 -0.196 0.000 0.899 218 V CB -0.725 31.137 31.823 0.066 0.000 1.006 218 V HN 0.483 nan 8.190 nan 0.000 0.470 219 F N 3.217 123.215 119.950 0.080 0.000 2.415 219 F HA 0.806 5.340 4.527 0.013 0.000 0.348 219 F C 0.838 176.596 175.800 -0.071 0.000 1.119 219 F CA -0.407 57.608 58.000 0.026 0.000 1.069 219 F CB 1.812 40.900 39.000 0.147 0.000 1.124 219 F HN 0.568 nan 8.300 nan 0.000 0.472 220 G N 2.531 111.050 108.800 -0.467 0.000 2.690 220 G HA2 0.719 4.687 3.960 0.013 0.000 0.291 220 G HA3 0.719 4.687 3.960 0.013 0.000 0.291 220 G C -1.653 172.727 174.900 -0.866 0.000 1.403 220 G CA -0.954 43.683 45.100 -0.772 0.000 0.864 220 G HN 0.734 nan 8.290 nan 0.000 0.480 221 I N -1.593 118.672 120.570 -0.507 0.000 2.569 221 I HA 0.754 4.932 4.170 0.013 0.000 0.296 221 I C -0.774 175.249 176.117 -0.155 0.000 1.028 221 I CA -1.365 59.662 61.300 -0.454 0.000 1.082 221 I CB 2.349 39.928 38.000 -0.701 0.000 1.264 221 I HN 0.162 nan 8.210 nan 0.000 0.429 222 V N 4.606 124.509 119.914 -0.019 0.000 2.348 222 V HA 0.170 4.298 4.120 0.013 0.000 0.270 222 V C -0.984 174.995 176.094 -0.191 0.000 1.037 222 V CA -0.059 62.148 62.300 -0.155 0.000 0.872 222 V CB 0.684 32.510 31.823 0.005 0.000 1.002 222 V HN 0.770 nan 8.190 nan 0.000 0.464 223 W N 8.251 129.271 121.300 -0.466 0.000 2.299 223 W HA 0.621 5.289 4.660 0.012 0.000 0.319 223 W C -1.195 175.184 176.519 -0.235 0.000 1.008 223 W CA -1.775 55.376 57.345 -0.323 0.000 1.384 223 W CB 0.439 29.716 29.460 -0.304 0.000 1.220 223 W HN 0.495 nan 8.180 nan 0.000 0.402 224 Y N 6.709 127.150 120.300 0.235 0.000 2.432 224 Y HA 0.334 4.893 4.550 0.014 0.000 0.322 224 Y C -1.015 174.958 175.900 0.123 0.000 1.246 224 Y CA -2.485 55.667 58.100 0.087 0.000 1.268 224 Y CB 0.403 38.914 38.460 0.084 0.000 1.276 224 Y HN 0.228 nan 8.280 nan 0.000 0.499 225 P HA -0.121 nan 4.420 nan 0.000 0.223 225 P C -0.126 177.466 177.300 0.487 0.000 1.144 225 P CA 1.766 65.029 63.100 0.273 0.000 0.783 225 P CB 0.188 31.965 31.700 0.128 0.000 0.771 226 D N -3.475 117.089 120.400 0.274 0.000 2.539 226 D HA 0.151 4.799 4.640 0.013 0.000 0.232 226 D C 0.241 176.367 176.300 -0.291 0.000 1.256 226 D CA -0.224 53.673 54.000 -0.173 0.000 0.810 226 D CB 0.233 40.888 40.800 -0.242 0.000 1.090 226 D HN -0.027 nan 8.370 nan 0.000 0.519 227 K N 0.643 121.184 120.400 0.236 0.000 2.570 227 K HA 0.440 4.768 4.320 0.013 0.000 0.256 227 K C -1.957 174.902 176.600 0.432 0.000 0.939 227 K CA -0.600 55.832 56.287 0.240 0.000 0.833 227 K CB 1.705 34.277 32.500 0.119 0.000 1.318 227 K HN -0.024 nan 8.250 nan 0.000 0.433 228 I N 3.481 124.202 120.570 0.252 0.000 2.465 228 I HA 0.393 4.571 4.170 0.013 0.000 0.291 228 I C -0.677 175.337 176.117 -0.172 0.000 1.014 228 I CA -0.764 60.460 61.300 -0.126 0.000 1.093 228 I CB 1.999 39.597 38.000 -0.670 0.000 1.267 228 I HN 0.329 nan 8.210 nan 0.000 0.431 229 K N 5.926 126.243 120.400 -0.139 0.000 2.376 229 K HA 0.448 4.776 4.320 0.013 0.000 0.257 229 K C -1.521 175.140 176.600 0.101 0.000 0.939 229 K CA -0.666 55.717 56.287 0.159 0.000 0.809 229 K CB 2.179 34.868 32.500 0.316 0.000 1.121 229 K HN 0.458 nan 8.250 nan 0.000 0.425 230 W N 3.820 125.106 121.300 -0.024 0.000 2.469 230 W HA 0.273 4.941 4.660 0.013 0.000 0.320 230 W C -0.220 176.082 176.519 -0.362 0.000 1.086 230 W CA -0.561 56.601 57.345 -0.304 0.000 1.211 230 W CB 1.278 30.350 29.460 -0.646 0.000 1.298 230 W HN 0.563 nan 8.180 nan 0.000 0.525 231 Y N -0.549 119.665 120.300 -0.144 0.000 2.581 231 Y HA 0.743 5.301 4.550 0.013 0.000 0.345 231 Y C -1.404 174.533 175.900 0.062 0.000 1.036 231 Y CA -1.599 56.340 58.100 -0.268 0.000 1.042 231 Y CB 0.721 38.581 38.460 -0.999 0.000 1.289 231 Y HN 0.013 nan 8.280 nan 0.000 0.471 232 V N 2.638 122.629 119.914 0.127 0.000 2.483 232 V HA 0.282 4.410 4.120 0.013 0.000 0.297 232 V C -0.991 175.147 176.094 0.074 0.000 1.027 232 V CA -1.063 61.255 62.300 0.030 0.000 0.855 232 V CB 1.176 32.934 31.823 -0.108 0.000 0.995 232 V HN 0.934 nan 8.190 nan 0.000 0.424 233 D N 4.239 124.709 120.400 0.117 0.000 2.686 233 D HA -0.203 4.445 4.640 0.013 0.000 0.235 233 D C 1.403 177.723 176.300 0.034 0.000 1.160 233 D CA 1.679 55.730 54.000 0.086 0.000 0.645 233 D CB -1.040 39.812 40.800 0.086 0.000 1.039 233 D HN 1.452 nan 8.370 nan 0.000 0.423 234 G N -1.058 107.714 108.800 -0.045 0.000 2.189 234 G HA2 -0.358 3.610 3.960 0.013 0.000 0.267 234 G HA3 -0.358 3.610 3.960 0.013 0.000 0.267 234 G C 0.529 175.358 174.900 -0.118 0.000 0.975 234 G CA 0.760 45.715 45.100 -0.242 0.000 0.644 234 G HN 0.542 nan 8.290 nan 0.000 0.537 235 T N 1.540 116.082 114.554 -0.020 0.000 2.727 235 T HA 0.524 4.882 4.350 0.013 0.000 0.298 235 T C 0.006 174.751 174.700 0.074 0.000 0.942 235 T CA -0.185 61.968 62.100 0.087 0.000 0.997 235 T CB 0.364 69.320 68.868 0.146 0.000 0.917 235 T HN 0.196 nan 8.240 nan 0.000 0.487 236 F N 3.764 123.846 119.950 0.220 0.000 2.427 236 F HA 0.282 4.817 4.527 0.013 0.000 0.352 236 F C 0.988 176.957 175.800 0.283 0.000 1.100 236 F CA -0.426 57.713 58.000 0.232 0.000 1.191 236 F CB 0.530 39.632 39.000 0.170 0.000 1.128 236 F HN 0.707 nan 8.300 nan 0.000 0.533 237 Y N -0.305 120.216 120.300 0.368 0.000 2.437 237 Y HA 0.374 4.931 4.550 0.013 0.000 0.266 237 Y C -0.170 175.949 175.900 0.365 0.000 1.077 237 Y CA -0.426 57.874 58.100 0.333 0.000 1.235 237 Y CB -0.136 38.507 38.460 0.305 0.000 1.303 237 Y HN 0.554 nan 8.280 nan 0.000 0.536 238 H N 0.638 119.602 119.070 -0.176 0.000 2.930 238 H HA 0.549 5.113 4.556 0.013 0.000 0.371 238 H C -1.648 173.854 175.328 0.290 0.000 1.169 238 H CA -0.798 55.212 56.048 -0.065 0.000 1.157 238 H CB 2.681 32.126 29.762 -0.527 0.000 1.789 238 H HN 0.308 nan 8.280 nan 0.000 0.547 239 E N 3.601 123.790 120.200 -0.019 0.000 2.335 239 E HA 0.391 4.749 4.350 0.013 0.000 0.280 239 E C -2.011 174.548 176.600 -0.070 0.000 0.918 239 E CA -0.696 55.749 56.400 0.075 0.000 0.765 239 E CB 2.524 32.289 29.700 0.107 0.000 1.218 239 E HN 0.287 nan 8.360 nan 0.000 0.425 240 V N 2.689 122.664 119.914 0.103 0.000 2.686 240 V HA 0.500 4.628 4.120 0.013 0.000 0.306 240 V C -0.089 176.110 176.094 0.175 0.000 1.065 240 V CA -0.616 61.761 62.300 0.129 0.000 0.894 240 V CB 1.823 33.765 31.823 0.198 0.000 1.004 240 V HN 0.847 nan 8.190 nan 0.000 0.424 241 T N 0.265 114.831 114.554 0.021 0.000 2.932 241 T HA 0.449 4.807 4.350 0.013 0.000 0.289 241 T C 0.811 175.133 174.700 -0.631 0.000 1.039 241 T CA -0.579 61.353 62.100 -0.280 0.000 1.024 241 T CB 2.146 70.885 68.868 -0.215 0.000 1.090 241 T HN 0.597 nan 8.240 nan 0.000 0.496 242 K N 0.475 120.093 120.400 -1.302 0.000 2.032 242 K HA -0.209 4.119 4.320 0.013 0.000 0.209 242 K C 2.076 178.432 176.600 -0.407 0.000 1.048 242 K CA 1.967 57.525 56.287 -1.216 0.000 0.927 242 K CB -0.223 31.529 32.500 -1.246 0.000 0.712 242 K HN 0.837 nan 8.250 nan 0.000 0.441 243 E N 0.481 120.488 120.200 -0.322 0.000 2.070 243 E HA -0.310 4.048 4.350 0.013 0.000 0.197 243 E C 2.212 178.752 176.600 -0.100 0.000 1.004 243 E CA 2.021 58.320 56.400 -0.169 0.000 0.805 243 E CB -0.061 29.550 29.700 -0.149 0.000 0.744 243 E HN 0.559 nan 8.360 nan 0.000 0.451 244 Q N -0.147 119.600 119.800 -0.088 0.000 2.079 244 Q HA -0.119 4.229 4.340 0.013 0.000 0.200 244 Q C 2.216 178.215 176.000 -0.000 0.000 0.974 244 Q CA 1.695 57.480 55.803 -0.031 0.000 0.840 244 Q CB -0.299 28.433 28.738 -0.011 0.000 0.898 244 Q HN 0.182 nan 8.270 nan 0.000 0.430 245 V N 1.859 121.789 119.914 0.027 0.000 2.343 245 V HA -0.247 3.881 4.120 0.013 0.000 0.247 245 V C 2.170 178.316 176.094 0.087 0.000 1.051 245 V CA 2.317 64.650 62.300 0.055 0.000 1.036 245 V CB -0.586 31.334 31.823 0.162 0.000 0.654 245 V HN 0.421 nan 8.190 nan 0.000 0.451 246 E N 0.165 120.403 120.200 0.065 0.000 2.106 246 E HA -0.136 4.222 4.350 0.013 0.000 0.192 246 E C 2.309 178.892 176.600 -0.029 0.000 0.984 246 E CA 1.119 57.541 56.400 0.036 0.000 0.806 246 E CB -0.320 29.395 29.700 0.025 0.000 0.750 246 E HN 0.591 nan 8.360 nan 0.000 0.458 247 A N 1.019 123.816 122.820 -0.038 0.000 2.024 247 A HA -0.163 4.165 4.320 0.013 0.000 0.220 247 A C 2.034 179.569 177.584 -0.082 0.000 1.164 247 A CA 1.259 53.265 52.037 -0.052 0.000 0.643 247 A CB -0.425 18.552 19.000 -0.039 0.000 0.806 247 A HN 0.163 nan 8.150 nan 0.000 0.451 248 M N -1.556 117.984 119.600 -0.100 0.000 2.595 248 M HA 0.182 4.670 4.480 0.013 0.000 0.248 248 M C 1.293 177.265 176.300 -0.546 0.000 1.119 248 M CA 0.806 55.983 55.300 -0.205 0.000 1.079 248 M CB 0.246 32.833 32.600 -0.021 0.000 1.472 248 M HN 0.607 nan 8.290 nan 0.000 0.501 249 G N 0.068 108.639 108.800 -0.381 0.000 2.131 249 G HA2 -0.233 3.735 3.960 0.013 0.000 0.223 249 G HA3 -0.233 3.735 3.960 0.013 0.000 0.223 249 G C -0.480 174.221 174.900 -0.333 0.000 0.990 249 G CA -0.467 44.417 45.100 -0.360 0.000 0.671 249 G HN 0.395 nan 8.290 nan 0.000 0.521 250 Y N -0.246 120.110 120.300 0.094 0.000 2.496 250 Y HA 0.707 5.266 4.550 0.014 0.000 0.331 250 Y C 0.535 176.557 175.900 0.204 0.000 1.140 250 Y CA -1.882 56.321 58.100 0.172 0.000 1.166 250 Y CB 1.050 39.662 38.460 0.253 0.000 1.249 250 Y HN 0.101 nan 8.280 nan 0.000 0.479 251 E N 2.031 122.489 120.200 0.430 0.000 2.259 251 E HA 0.029 4.387 4.350 0.013 0.000 0.281 251 E C -1.234 175.624 176.600 0.431 0.000 1.037 251 E CA -0.334 56.261 56.400 0.326 0.000 0.854 251 E CB 0.430 30.247 29.700 0.196 0.000 1.051 251 E HN 0.589 nan 8.360 nan 0.000 0.409 252 W N 6.696 128.117 121.300 0.202 0.000 2.311 252 W HA 0.278 4.946 4.660 0.014 0.000 0.310 252 W C -0.223 176.345 176.519 0.082 0.000 1.274 252 W CA -0.587 56.896 57.345 0.231 0.000 1.215 252 W CB 0.895 30.484 29.460 0.215 0.000 1.227 252 W HN 0.454 nan 8.180 nan 0.000 0.523 253 V N 4.264 123.769 119.914 -0.683 0.000 3.159 253 V HA 0.214 4.342 4.120 0.013 0.000 0.333 253 V C -0.191 175.418 176.094 -0.809 0.000 1.424 253 V CA 0.103 61.984 62.300 -0.700 0.000 1.125 253 V CB -1.032 30.395 31.823 -0.661 0.000 1.075 253 V HN 0.440 nan 8.190 nan 0.000 0.482 254 F N 1.806 121.432 119.950 -0.541 0.000 2.647 254 F HA 0.405 4.940 4.527 0.013 0.000 0.300 254 F C 0.952 176.978 175.800 0.377 0.000 1.106 254 F CA -0.708 57.180 58.000 -0.187 0.000 1.313 254 F CB 0.348 38.922 39.000 -0.711 0.000 1.007 254 F HN 0.310 nan 8.300 nan 0.000 0.536 255 D N 0.011 120.664 120.400 0.422 0.000 2.895 255 D HA 0.208 4.856 4.640 0.013 0.000 0.258 255 D C 0.023 176.478 176.300 0.257 0.000 1.311 255 D CA -0.015 54.209 54.000 0.373 0.000 0.843 255 D CB 0.154 41.183 40.800 0.381 0.000 1.055 255 D HN 0.191 nan 8.370 nan 0.000 0.486 256 K N -0.118 120.498 120.400 0.361 0.000 2.495 256 K HA 0.503 4.831 4.320 0.013 0.000 0.268 256 K C -2.977 173.907 176.600 0.473 0.000 1.008 256 K CA -2.177 54.294 56.287 0.306 0.000 0.882 256 K CB 2.297 34.932 32.500 0.225 0.000 1.443 256 K HN -0.177 nan 8.250 nan 0.000 0.447 257 P HA 0.150 nan 4.420 nan 0.000 0.271 257 P C -1.175 176.401 177.300 0.460 0.000 1.216 257 P CA 0.090 63.391 63.100 0.335 0.000 0.771 257 P CB 0.310 32.078 31.700 0.114 0.000 0.864 258 F N 2.184 122.331 119.950 0.329 0.000 2.563 258 F HA 0.468 5.003 4.527 0.013 0.000 0.316 258 F C 0.201 176.082 175.800 0.135 0.000 1.076 258 F CA -0.546 57.545 58.000 0.152 0.000 0.921 258 F CB 1.193 40.214 39.000 0.035 0.000 1.209 258 F HN 0.312 nan 8.300 nan 0.000 0.462 259 Y N 0.062 120.413 120.300 0.085 0.000 2.534 259 Y HA 0.841 5.400 4.550 0.016 0.000 0.329 259 Y C -0.781 175.104 175.900 -0.024 0.000 1.154 259 Y CA -1.656 56.424 58.100 -0.034 0.000 1.192 259 Y CB 0.653 39.006 38.460 -0.179 0.000 1.275 259 Y HN 0.400 nan 8.280 nan 0.000 0.491 260 I N 2.441 123.099 120.570 0.146 0.000 2.428 260 I HA 0.359 4.537 4.170 0.013 0.000 0.296 260 I C -0.978 175.171 176.117 0.052 0.000 0.985 260 I CA -0.702 60.645 61.300 0.077 0.000 1.260 260 I CB 1.425 39.579 38.000 0.258 0.000 1.389 260 I HN 0.492 nan 8.210 nan 0.000 0.484 261 I N 6.580 127.026 120.570 -0.207 0.000 2.498 261 I HA 0.422 4.600 4.170 0.013 0.000 0.290 261 I C -0.748 175.333 176.117 -0.061 0.000 1.032 261 I CA -0.176 60.916 61.300 -0.348 0.000 1.073 261 I CB 1.779 39.031 38.000 -1.247 0.000 1.251 261 I HN 0.290 nan 8.210 nan 0.000 0.426 262 L N 6.976 128.235 121.223 0.061 0.000 2.341 262 L HA 0.654 5.002 4.340 0.013 0.000 0.278 262 L C -0.716 176.127 176.870 -0.045 0.000 1.005 262 L CA -0.468 54.418 54.840 0.077 0.000 0.818 262 L CB 1.459 43.488 42.059 -0.050 0.000 1.259 262 L HN 0.789 nan 8.230 nan 0.000 0.418 263 N N 3.381 122.096 118.700 0.025 0.000 2.591 263 N HA 0.362 5.110 4.740 0.013 0.000 0.263 263 N C -1.970 173.545 175.510 0.009 0.000 1.308 263 N CA -0.745 52.267 53.050 -0.063 0.000 0.837 263 N CB 2.628 41.022 38.487 -0.155 0.000 1.548 263 N HN 0.381 nan 8.380 nan 0.000 0.493 264 L N 1.144 122.417 121.223 0.083 0.000 2.366 264 L HA 0.703 5.051 4.340 0.013 0.000 0.266 264 L C -0.320 176.669 176.870 0.199 0.000 1.010 264 L CA -0.473 54.440 54.840 0.121 0.000 0.879 264 L CB 0.496 42.621 42.059 0.111 0.000 1.228 264 L HN 0.827 nan 8.230 nan 0.000 0.439 265 A N 4.108 126.993 122.820 0.109 0.000 2.304 265 A HA 0.730 5.058 4.320 0.013 0.000 0.271 265 A C -0.690 176.989 177.584 0.159 0.000 1.091 265 A CA -0.399 51.695 52.037 0.095 0.000 0.812 265 A CB 0.826 19.805 19.000 -0.036 0.000 1.056 265 A HN 0.509 nan 8.150 nan 0.000 0.489 266 V N 1.576 121.546 119.914 0.094 0.000 2.483 266 V HA 0.671 4.799 4.120 0.013 0.000 0.297 266 V C 0.682 176.782 176.094 0.010 0.000 1.027 266 V CA 0.503 62.819 62.300 0.026 0.000 0.855 266 V CB 0.341 32.101 31.823 -0.106 0.000 0.995 266 V HN 2.151 nan 8.190 nan 0.000 0.424 267 G N 3.340 112.151 108.800 0.018 0.000 2.828 267 G HA2 0.448 4.416 3.960 0.013 0.000 0.463 267 G HA3 0.448 4.416 3.960 0.013 0.000 0.463 267 G C 0.153 175.121 174.900 0.114 0.000 1.394 267 G CA -0.239 44.874 45.100 0.021 0.000 0.862 267 G HN 2.436 nan 8.290 nan 0.000 0.540 268 G N -2.828 105.994 108.800 0.037 0.000 2.347 268 G HA2 0.435 4.403 3.960 0.013 0.000 0.477 268 G HA3 0.435 4.403 3.960 0.013 0.000 0.477 268 G C 0.201 175.076 174.900 -0.041 0.000 1.349 268 G CA 0.308 45.402 45.100 -0.009 0.000 1.000 268 G HN 1.507 nan 8.290 nan 0.000 0.605 269 Y N -0.995 119.300 120.300 -0.008 0.000 2.181 269 Y HA 0.050 4.608 4.550 0.014 0.000 0.288 269 Y C 2.516 178.361 175.900 -0.090 0.000 1.146 269 Y CA 1.801 59.876 58.100 -0.041 0.000 1.164 269 Y CB -0.415 38.042 38.460 -0.005 0.000 0.982 269 Y HN 0.645 nan 8.280 nan 0.000 0.515 270 W N 2.211 123.290 121.300 -0.369 0.000 2.408 270 W HA -0.017 4.651 4.660 0.013 0.000 0.311 270 W C -0.612 175.563 176.519 -0.575 0.000 1.190 270 W CA 0.868 57.891 57.345 -0.537 0.000 1.321 270 W CB -1.634 27.368 29.460 -0.765 0.000 1.143 270 W HN 0.031 nan 8.180 nan 0.000 0.501 271 P HA 0.114 nan 4.420 nan 0.000 0.225 271 P C 0.659 177.734 177.300 -0.375 0.000 1.156 271 P CA 1.973 64.721 63.100 -0.588 0.000 0.787 271 P CB 0.071 31.459 31.700 -0.520 0.000 0.802 272 G N 0.584 109.241 108.800 -0.239 0.000 2.829 272 G HA2 -0.185 3.783 3.960 0.013 0.000 0.628 272 G HA3 -0.185 3.783 3.960 0.013 0.000 0.628 272 G C -0.696 174.138 174.900 -0.111 0.000 1.412 272 G CA -0.683 44.328 45.100 -0.148 0.000 0.864 272 G HN 0.247 nan 8.290 nan 0.000 0.544 273 N N 1.660 120.326 118.700 -0.057 0.000 2.513 273 N HA 0.551 5.299 4.740 0.013 0.000 0.274 273 N C -1.956 173.531 175.510 -0.038 0.000 1.189 273 N CA -1.085 51.949 53.050 -0.027 0.000 0.975 273 N CB 0.805 39.310 38.487 0.029 0.000 1.157 273 N HN 0.466 nan 8.380 nan 0.000 0.465 274 P HA 0.059 nan 4.420 nan 0.000 0.269 274 P C -0.688 176.662 177.300 0.083 0.000 1.215 274 P CA -0.009 63.110 63.100 0.031 0.000 0.780 274 P CB 0.630 32.394 31.700 0.107 0.000 0.898 275 D N 0.303 120.749 120.400 0.076 0.000 2.758 275 D HA 0.392 5.040 4.640 0.013 0.000 0.262 275 D C 0.997 177.360 176.300 0.105 0.000 1.113 275 D CA -0.901 53.147 54.000 0.080 0.000 1.114 275 D CB -0.339 40.479 40.800 0.030 0.000 1.363 275 D HN 0.181 nan 8.370 nan 0.000 0.617 276 A N -0.867 122.000 122.820 0.079 0.000 2.178 276 A HA -0.040 4.288 4.320 0.013 0.000 0.218 276 A C 1.762 179.386 177.584 0.066 0.000 1.157 276 A CA 2.181 54.266 52.037 0.079 0.000 0.689 276 A CB -1.321 17.712 19.000 0.055 0.000 0.787 276 A HN 0.679 nan 8.150 nan 0.000 0.465 277 T N -3.680 110.901 114.554 0.044 0.000 3.100 277 T HA 0.079 4.437 4.350 0.013 0.000 0.253 277 T C 0.623 175.326 174.700 0.005 0.000 1.118 277 T CA 0.754 62.867 62.100 0.022 0.000 1.058 277 T CB -0.514 68.358 68.868 0.006 0.000 0.953 277 T HN 0.201 nan 8.240 nan 0.000 0.515 278 T N 5.191 119.754 114.554 0.015 0.000 2.737 278 T HA 0.403 4.761 4.350 0.013 0.000 0.296 278 T C -2.673 171.953 174.700 -0.124 0.000 0.922 278 T CA -1.057 60.992 62.100 -0.085 0.000 1.079 278 T CB 0.943 69.766 68.868 -0.076 0.000 0.892 278 T HN 0.238 nan 8.240 nan 0.000 0.514 279 P HA 0.405 nan 4.420 nan 0.000 0.282 279 P C -0.805 176.298 177.300 -0.328 0.000 1.262 279 P CA -0.360 62.658 63.100 -0.136 0.000 0.773 279 P CB 0.329 31.973 31.700 -0.093 0.000 0.879 280 F N 2.794 122.789 119.950 0.075 0.000 2.557 280 F HA 0.484 5.018 4.527 0.013 0.000 0.336 280 F C -1.332 174.514 175.800 0.076 0.000 1.058 280 F CA -1.802 56.253 58.000 0.092 0.000 0.988 280 F CB -0.036 39.043 39.000 0.131 0.000 1.275 280 F HN 0.259 nan 8.300 nan 0.000 0.488 281 P HA -0.155 nan 4.420 nan 0.000 0.218 281 P C -1.432 175.947 177.300 0.132 0.000 1.008 281 P CA 0.236 63.477 63.100 0.234 0.000 0.795 281 P CB -0.541 31.255 31.700 0.159 0.000 0.655 282 A N 3.878 126.779 122.820 0.135 0.000 2.273 282 A HA 0.503 4.831 4.320 0.013 0.000 0.315 282 A C 0.177 177.788 177.584 0.044 0.000 1.256 282 A CA -0.624 51.417 52.037 0.007 0.000 0.851 282 A CB 0.861 19.796 19.000 -0.108 0.000 1.172 282 A HN 0.356 nan 8.150 nan 0.000 0.508 283 K N 2.415 122.817 120.400 0.003 0.000 2.213 283 K HA 0.425 4.753 4.320 0.013 0.000 0.270 283 K C -0.628 175.931 176.600 -0.068 0.000 1.002 283 K CA -0.170 56.102 56.287 -0.025 0.000 0.868 283 K CB 1.920 34.402 32.500 -0.031 0.000 1.093 283 K HN 0.820 nan 8.250 nan 0.000 0.454 284 M N 4.348 123.900 119.600 -0.080 0.000 2.080 284 M HA 0.217 4.705 4.480 0.013 0.000 0.350 284 M C -1.392 174.813 176.300 -0.158 0.000 1.173 284 M CA -0.701 54.533 55.300 -0.111 0.000 1.052 284 M CB 0.749 33.302 32.600 -0.078 0.000 1.577 284 M HN 0.258 nan 8.290 nan 0.000 0.455 285 V N 6.468 126.285 119.914 -0.161 0.000 2.334 285 V HA 0.376 4.504 4.120 0.013 0.000 0.281 285 V C -0.517 175.576 176.094 -0.002 0.000 1.016 285 V CA -0.705 61.522 62.300 -0.121 0.000 0.832 285 V CB 1.422 33.181 31.823 -0.107 0.000 0.999 285 V HN 0.654 nan 8.190 nan 0.000 0.439 286 V N 3.795 123.639 119.914 -0.116 0.000 2.347 286 V HA 0.275 4.403 4.120 0.013 0.000 0.280 286 V C 0.924 176.995 176.094 -0.037 0.000 1.021 286 V CA -0.245 61.990 62.300 -0.109 0.000 0.847 286 V CB 1.444 33.085 31.823 -0.303 0.000 0.990 286 V HN 0.862 nan 8.190 nan 0.000 0.444 287 D N 3.561 123.959 120.400 -0.002 0.000 2.103 287 D HA -0.031 4.617 4.640 0.013 0.000 0.199 287 D C 0.153 176.589 176.300 0.227 0.000 0.978 287 D CA 1.738 55.695 54.000 -0.071 0.000 0.829 287 D CB 0.286 40.799 40.800 -0.478 0.000 0.981 287 D HN 0.666 nan 8.370 nan 0.000 0.464 288 Y N -3.225 117.201 120.300 0.210 0.000 2.656 288 Y HA 0.564 5.122 4.550 0.012 0.000 0.334 288 Y C -1.469 174.515 175.900 0.141 0.000 1.179 288 Y CA -1.557 56.637 58.100 0.156 0.000 1.050 288 Y CB 0.911 39.379 38.460 0.014 0.000 1.308 288 Y HN -0.294 nan 8.280 nan 0.000 0.456 289 V N 2.486 122.580 119.914 0.299 0.000 2.540 289 V HA 0.720 4.848 4.120 0.013 0.000 0.302 289 V C -0.528 175.677 176.094 0.186 0.000 1.035 289 V CA -0.930 61.544 62.300 0.291 0.000 0.873 289 V CB 1.689 33.790 31.823 0.463 0.000 0.992 289 V HN 0.820 nan 8.190 nan 0.000 0.428 290 R N 2.661 123.333 120.500 0.286 0.000 2.686 290 R HA 0.852 5.200 4.340 0.013 0.000 0.283 290 R C -1.704 174.707 176.300 0.186 0.000 0.978 290 R CA -0.725 55.456 56.100 0.134 0.000 0.897 290 R CB 2.725 33.097 30.300 0.121 0.000 1.192 290 R HN 0.502 nan 8.270 nan 0.000 0.457 291 V N 3.318 123.264 119.914 0.052 0.000 2.531 291 V HA 0.429 4.557 4.120 0.013 0.000 0.301 291 V C -1.281 174.774 176.094 -0.066 0.000 1.034 291 V CA -0.825 61.484 62.300 0.016 0.000 0.865 291 V CB 1.508 33.169 31.823 -0.270 0.000 0.995 291 V HN 0.628 nan 8.190 nan 0.000 0.424 292 Y N 1.895 122.233 120.300 0.064 0.000 2.429 292 Y HA 0.594 5.153 4.550 0.015 0.000 0.342 292 Y C 0.600 176.669 175.900 0.282 0.000 1.004 292 Y CA -0.403 57.788 58.100 0.152 0.000 1.075 292 Y CB 2.238 40.790 38.460 0.153 0.000 1.214 292 Y HN 0.580 nan 8.280 nan 0.000 0.455 293 S N 3.399 119.358 115.700 0.432 0.000 2.541 293 S HA 0.371 4.849 4.470 0.013 0.000 0.283 293 S C -0.722 174.144 174.600 0.444 0.000 1.196 293 S CA -0.678 57.769 58.200 0.413 0.000 1.062 293 S CB 0.214 63.554 63.200 0.235 0.000 1.009 293 S HN 0.497 nan 8.310 nan 0.000 0.502 294 F N 5.240 125.298 119.950 0.180 0.000 2.608 294 F HA 0.267 4.802 4.527 0.013 0.000 0.380 294 F C 0.955 176.622 175.800 -0.222 0.000 1.083 294 F CA 0.614 58.387 58.000 -0.378 0.000 1.266 294 F CB 0.820 39.510 39.000 -0.516 0.000 1.076 294 F HN 0.383 nan 8.300 nan 0.000 0.574 295 V N 3.670 122.939 119.914 -1.075 0.000 2.911 295 V HA 0.331 4.459 4.120 0.013 0.000 0.237 295 V C 0.063 175.471 176.094 -1.144 0.000 1.156 295 V CA 1.226 63.051 62.300 -0.792 0.000 1.180 295 V CB 0.241 31.838 31.823 -0.377 0.000 0.932 295 V HN 0.980 nan 8.190 nan 0.000 0.483 296 S N -1.400 113.417 115.700 -1.473 0.000 2.567 296 S HA 0.816 5.294 4.470 0.013 0.000 0.270 296 S C -0.223 174.049 174.600 -0.546 0.000 1.152 296 S CA 0.118 57.800 58.200 -0.865 0.000 0.835 296 S CB 1.161 64.128 63.200 -0.388 0.000 1.115 296 S HN 2.083 nan 8.310 nan 0.000 0.459 297 G N 0.000 108.753 108.800 -0.078 0.000 5.446 297 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 297 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 297 G CA 0.000 45.129 45.100 0.048 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925