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 1ocr_1_P DATA FIRST_RESID 1 DATA SEQUENCE MTHQTHAYHM VNPSPWPLTG ALSALLMTSG LTMWFHFNSM TLLMIGLTTN DATA SEQUENCE MLTMYQWWRD VIRESTFQGH HTPAVQKGLR YGMILFIISE VLFFTGFFWA DATA SEQUENCE FYHSSLAPTP ELGGCWPPTG IHPLNPLEVP LLNTSVLLAS GVSITWAHHS DATA SEQUENCE LMEGDRKHML QALFITITLG VYFTLLQASE YYEAPFTISD GVYGSTFFVA DATA SEQUENCE TGFHGLHVII GSTFLIVCFF RQLKFHFTSN HHFGFEAGAW YWHFVDVVWL DATA SEQUENCE FLYVSIYWWG S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 T N -2.399 112.101 114.554 -0.090 0.000 2.675 2 T HA 0.559 4.909 4.350 0.000 0.000 0.241 2 T C -0.379 174.179 174.700 -0.236 0.000 0.949 2 T CA -0.369 61.621 62.100 -0.183 0.000 1.077 2 T CB 0.364 69.195 68.868 -0.062 0.000 1.797 2 T HN 0.497 nan 8.240 nan 0.000 0.551 3 H N 1.317 120.379 119.070 -0.014 0.000 2.489 3 H HA 0.432 4.988 4.556 0.000 0.000 0.322 3 H C 0.328 175.625 175.328 -0.052 0.000 1.091 3 H CA -0.807 55.227 56.048 -0.025 0.000 1.291 3 H CB 0.592 30.342 29.762 -0.020 0.000 1.436 3 H HN 0.553 nan 8.280 nan 0.000 0.480 4 Q N 1.334 121.137 119.800 0.005 0.000 2.352 4 Q HA 0.117 4.457 4.340 0.000 0.000 0.260 4 Q C -0.315 175.595 176.000 -0.150 0.000 0.976 4 Q CA -0.168 55.541 55.803 -0.157 0.000 0.881 4 Q CB 0.712 29.233 28.738 -0.362 0.000 1.235 4 Q HN 0.789 nan 8.270 nan 0.000 0.419 5 T N -0.464 114.003 114.554 -0.146 0.000 3.293 5 T HA 0.237 4.587 4.350 0.000 0.000 0.276 5 T C -0.723 173.975 174.700 -0.004 0.000 1.003 5 T CA -0.402 61.666 62.100 -0.054 0.000 0.916 5 T CB -0.523 68.350 68.868 0.009 0.000 1.134 5 T HN 0.831 nan 8.240 nan 0.000 0.530 6 H N -1.594 117.509 119.070 0.055 0.000 2.797 6 H HA 0.819 5.375 4.556 0.000 0.000 0.372 6 H C 0.589 175.895 175.328 -0.037 0.000 1.168 6 H CA -1.158 54.910 56.048 0.033 0.000 1.163 6 H CB 1.243 31.090 29.762 0.141 0.000 1.778 6 H HN -0.024 nan 8.280 nan 0.000 0.551 7 A N 1.136 123.967 122.820 0.018 0.000 2.278 7 A HA 0.146 4.466 4.320 0.000 0.000 0.212 7 A C -0.461 177.047 177.584 -0.126 0.000 1.213 7 A CA -0.152 51.821 52.037 -0.107 0.000 0.840 7 A CB -1.061 17.811 19.000 -0.214 0.000 0.866 7 A HN 0.523 nan 8.150 nan 0.000 0.489 8 Y N -1.003 119.540 120.300 0.405 0.000 2.295 8 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 8 Y C 0.758 176.857 175.900 0.333 0.000 1.311 8 Y CA -0.648 57.599 58.100 0.244 0.000 1.430 8 Y CB 0.274 38.737 38.460 0.005 0.000 1.339 8 Y HN 0.333 nan 8.280 nan 0.000 0.552 9 H N 2.229 121.483 119.070 0.307 0.000 2.504 9 H HA 0.381 4.937 4.556 0.000 0.000 0.322 9 H C -1.219 174.168 175.328 0.098 0.000 1.055 9 H CA -1.458 54.685 56.048 0.159 0.000 1.231 9 H CB 0.462 30.315 29.762 0.152 0.000 1.417 9 H HN 0.398 nan 8.280 nan 0.000 0.472 10 M N 6.808 126.528 119.600 0.200 0.000 2.055 10 M HA 0.134 4.614 4.480 0.000 0.000 0.347 10 M C -0.125 176.071 176.300 -0.174 0.000 1.123 10 M CA -0.903 54.393 55.300 -0.006 0.000 1.035 10 M CB 0.585 33.230 32.600 0.075 0.000 1.484 10 M HN 0.430 nan 8.290 nan 0.000 0.428 11 V N 4.835 124.526 119.914 -0.372 0.000 2.686 11 V HA 0.309 4.429 4.120 0.000 0.000 0.295 11 V C 0.388 176.391 176.094 -0.152 0.000 1.055 11 V CA -0.537 61.561 62.300 -0.336 0.000 1.050 11 V CB 0.458 32.042 31.823 -0.398 0.000 0.984 11 V HN 0.906 nan 8.190 nan 0.000 0.482 12 N N 5.267 123.914 118.700 -0.089 0.000 2.454 12 N HA 0.221 4.961 4.740 0.000 0.000 0.254 12 N C -2.571 172.855 175.510 -0.139 0.000 1.228 12 N CA -0.759 52.242 53.050 -0.082 0.000 0.900 12 N CB 0.054 38.512 38.487 -0.048 0.000 1.089 12 N HN 0.641 nan 8.380 nan 0.000 0.449 13 P HA -0.043 nan 4.420 nan 0.000 0.264 13 P C -0.870 176.270 177.300 -0.265 0.000 1.183 13 P CA 0.406 63.396 63.100 -0.182 0.000 0.763 13 P CB 0.650 32.259 31.700 -0.150 0.000 0.807 14 S N 2.957 118.450 115.700 -0.345 0.000 2.536 14 S HA 0.548 5.018 4.470 0.000 0.000 0.287 14 S C -1.961 172.279 174.600 -0.601 0.000 1.101 14 S CA -1.506 56.368 58.200 -0.545 0.000 0.950 14 S CB 1.296 64.144 63.200 -0.585 0.000 1.056 14 S HN 0.264 nan 8.310 nan 0.000 0.481 15 P HA 0.139 nan 4.420 nan 0.000 0.240 15 P C 0.799 177.820 177.300 -0.465 0.000 1.190 15 P CA 0.209 62.913 63.100 -0.660 0.000 0.781 15 P CB -0.042 31.179 31.700 -0.798 0.000 0.931 16 W N 1.040 122.173 121.300 -0.280 0.000 2.342 16 W HA -0.067 4.593 4.660 0.000 0.000 0.297 16 W C -0.622 175.768 176.519 -0.214 0.000 1.213 16 W CA 0.120 57.299 57.345 -0.276 0.000 1.251 16 W CB -2.227 26.959 29.460 -0.457 0.000 1.136 16 W HN 0.156 nan 8.180 nan 0.000 0.526 17 P HA -0.206 nan 4.420 nan 0.000 0.216 17 P C 1.940 179.283 177.300 0.072 0.000 1.153 17 P CA 1.328 64.432 63.100 0.006 0.000 0.848 17 P CB -0.254 31.382 31.700 -0.107 0.000 0.787 18 L N -0.632 120.591 121.223 0.000 0.000 1.994 18 L HA -0.171 4.169 4.340 0.000 0.000 0.208 18 L C 1.862 178.774 176.870 0.069 0.000 1.071 18 L CA 2.338 57.187 54.840 0.016 0.000 0.745 18 L CB -1.309 40.729 42.059 -0.035 0.000 0.892 18 L HN 0.056 nan 8.230 nan 0.000 0.431 19 T N -0.322 114.303 114.554 0.117 0.000 2.720 19 T HA -0.143 4.207 4.350 0.000 0.000 0.268 19 T C 1.627 176.418 174.700 0.152 0.000 1.037 19 T CA 1.319 63.520 62.100 0.168 0.000 1.144 19 T CB -0.570 68.490 68.868 0.319 0.000 0.864 19 T HN 0.624 nan 8.240 nan 0.000 0.444 20 G N 0.816 109.731 108.800 0.190 0.000 2.408 20 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 20 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 20 G C 1.812 176.777 174.900 0.107 0.000 1.150 20 G CA 0.853 46.047 45.100 0.156 0.000 0.776 20 G HN 0.574 nan 8.290 nan 0.000 0.542 21 A N 0.479 123.363 122.820 0.108 0.000 1.902 21 A HA 0.094 4.414 4.320 0.000 0.000 0.217 21 A C 2.317 179.938 177.584 0.062 0.000 1.181 21 A CA 1.291 53.374 52.037 0.077 0.000 0.623 21 A CB -0.396 18.644 19.000 0.067 0.000 0.818 21 A HN 0.277 nan 8.150 nan 0.000 0.443 22 L N 0.230 121.491 121.223 0.062 0.000 2.083 22 L HA -0.100 4.240 4.340 0.000 0.000 0.209 22 L C 2.747 179.647 176.870 0.050 0.000 1.083 22 L CA 2.019 56.890 54.840 0.052 0.000 0.752 22 L CB -1.219 40.871 42.059 0.052 0.000 0.899 22 L HN 0.339 nan 8.230 nan 0.000 0.433 23 S N -0.351 115.381 115.700 0.054 0.000 2.370 23 S HA -0.214 4.256 4.470 0.000 0.000 0.226 23 S C 2.161 176.784 174.600 0.038 0.000 1.033 23 S CA 1.195 59.420 58.200 0.042 0.000 1.011 23 S CB -0.408 62.815 63.200 0.039 0.000 0.852 23 S HN 0.532 nan 8.310 nan 0.000 0.457 24 A N 1.337 124.183 122.820 0.043 0.000 1.902 24 A HA -0.064 4.256 4.320 0.000 0.000 0.217 24 A C 2.129 179.740 177.584 0.045 0.000 1.181 24 A CA 1.473 53.536 52.037 0.044 0.000 0.623 24 A CB -0.711 18.318 19.000 0.048 0.000 0.818 24 A HN 0.426 nan 8.150 nan 0.000 0.443 25 L N -0.798 120.452 121.223 0.046 0.000 2.046 25 L HA -0.116 4.224 4.340 0.000 0.000 0.208 25 L C 2.092 178.989 176.870 0.044 0.000 1.077 25 L CA 1.712 56.580 54.840 0.046 0.000 0.747 25 L CB -0.582 41.503 42.059 0.043 0.000 0.896 25 L HN 0.244 nan 8.230 nan 0.000 0.432 26 L N -0.936 120.310 121.223 0.038 0.000 2.046 26 L HA -0.170 4.170 4.340 0.000 0.000 0.208 26 L C 2.479 179.364 176.870 0.025 0.000 1.077 26 L CA 1.981 56.840 54.840 0.032 0.000 0.747 26 L CB -0.871 41.204 42.059 0.026 0.000 0.896 26 L HN 0.309 nan 8.230 nan 0.000 0.432 27 M N -1.377 118.236 119.600 0.021 0.000 2.099 27 M HA -0.153 4.327 4.480 0.000 0.000 0.262 27 M C 2.246 178.556 176.300 0.016 0.000 1.067 27 M CA 2.103 57.408 55.300 0.009 0.000 1.124 27 M CB -0.864 31.744 32.600 0.013 0.000 1.353 27 M HN 0.435 nan 8.290 nan 0.000 0.410 28 T N -1.029 113.548 114.554 0.038 0.000 2.708 28 T HA -0.109 4.241 4.350 0.000 0.000 0.266 28 T C 1.901 176.637 174.700 0.059 0.000 1.037 28 T CA 1.735 63.867 62.100 0.052 0.000 1.146 28 T CB -0.889 68.021 68.868 0.070 0.000 0.865 28 T HN 0.478 nan 8.240 nan 0.000 0.435 29 S N 1.532 117.272 115.700 0.066 0.000 2.428 29 S HA 0.140 4.610 4.470 0.000 0.000 0.230 29 S C 2.391 177.043 174.600 0.087 0.000 1.014 29 S CA 0.694 58.947 58.200 0.088 0.000 0.957 29 S CB -1.199 62.051 63.200 0.084 0.000 0.784 29 S HN 0.675 nan 8.310 nan 0.000 0.499 30 G N 1.682 110.513 108.800 0.052 0.000 2.422 30 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 30 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 30 G C 1.385 176.302 174.900 0.027 0.000 1.140 30 G CA 0.539 45.663 45.100 0.040 0.000 0.775 30 G HN 0.490 nan 8.290 nan 0.000 0.545 31 L N 0.450 121.656 121.223 -0.028 0.000 2.156 31 L HA -0.037 4.303 4.340 0.000 0.000 0.208 31 L C 3.093 179.869 176.870 -0.157 0.000 1.095 31 L CA 1.249 55.992 54.840 -0.161 0.000 0.770 31 L CB -0.323 41.606 42.059 -0.217 0.000 0.914 31 L HN 0.180 nan 8.230 nan 0.000 0.439 32 T N -0.688 113.890 114.554 0.039 0.000 2.821 32 T HA -0.135 4.215 4.350 0.000 0.000 0.267 32 T C 1.960 176.807 174.700 0.245 0.000 1.046 32 T CA 0.973 63.185 62.100 0.186 0.000 1.139 32 T CB -0.018 68.982 68.868 0.220 0.000 0.871 32 T HN 0.108 nan 8.240 nan 0.000 0.454 33 M N -0.370 119.378 119.600 0.246 0.000 2.175 33 M HA 0.018 4.498 4.480 0.000 0.000 0.264 33 M C 2.019 178.504 176.300 0.309 0.000 1.063 33 M CA 1.037 56.541 55.300 0.340 0.000 1.119 33 M CB -1.132 31.633 32.600 0.275 0.000 1.377 33 M HN 0.423 nan 8.290 nan 0.000 0.415 34 W N 0.784 122.090 121.300 0.010 0.000 2.379 34 W HA -0.192 4.468 4.660 0.000 0.000 0.307 34 W C 1.941 178.500 176.519 0.067 0.000 1.200 34 W CA 1.294 58.634 57.345 -0.008 0.000 1.297 34 W CB -0.664 28.727 29.460 -0.116 0.000 1.140 34 W HN 0.071 nan 8.180 nan 0.000 0.507 35 F N -0.568 119.310 119.950 -0.119 0.000 2.216 35 F HA -0.179 4.348 4.527 0.000 0.000 0.300 35 F C 2.549 177.973 175.800 -0.627 0.000 1.085 35 F CA 1.816 59.516 58.000 -0.499 0.000 1.326 35 F CB -1.271 37.432 39.000 -0.495 0.000 1.027 35 F HN 0.085 nan 8.300 nan 0.000 0.497 36 H N -3.324 115.686 119.070 -0.100 0.000 2.501 36 H HA 0.161 4.717 4.556 0.000 0.000 0.281 36 H C 0.761 175.755 175.328 -0.558 0.000 0.988 36 H CA 0.573 56.352 56.048 -0.447 0.000 1.232 36 H CB -0.095 29.193 29.762 -0.789 0.000 1.455 36 H HN 0.100 nan 8.280 nan 0.000 0.501 37 F N 0.983 121.049 119.950 0.195 0.000 2.850 37 F HA 0.229 4.756 4.527 0.000 0.000 0.306 37 F C 0.618 176.490 175.800 0.119 0.000 1.162 37 F CA -0.781 57.298 58.000 0.132 0.000 1.327 37 F CB -0.829 38.243 39.000 0.120 0.000 0.953 37 F HN -0.065 nan 8.300 nan 0.000 0.507 38 N N 1.563 120.369 118.700 0.177 0.000 2.759 38 N HA -0.254 4.486 4.740 0.000 0.000 0.277 38 N C -0.324 175.340 175.510 0.256 0.000 0.982 38 N CA 0.680 53.834 53.050 0.173 0.000 0.833 38 N CB -0.284 38.262 38.487 0.098 0.000 0.927 38 N HN 0.300 nan 8.380 nan 0.000 0.573 39 S N 0.646 116.537 115.700 0.317 0.000 2.541 39 S HA 0.558 5.028 4.470 0.000 0.000 0.280 39 S C 0.338 175.082 174.600 0.239 0.000 1.112 39 S CA -0.802 57.547 58.200 0.249 0.000 0.925 39 S CB 1.558 64.873 63.200 0.191 0.000 1.067 39 S HN 0.303 nan 8.310 nan 0.000 0.479 40 M N 2.595 122.265 119.600 0.117 0.000 2.313 40 M HA 0.104 4.584 4.480 0.000 0.000 0.273 40 M C 1.336 177.619 176.300 -0.028 0.000 1.049 40 M CA 0.045 55.331 55.300 -0.025 0.000 1.004 40 M CB 0.103 32.609 32.600 -0.156 0.000 1.461 40 M HN 0.752 nan 8.290 nan 0.000 0.514 41 T N 1.376 115.941 114.554 0.020 0.000 2.635 41 T HA -0.187 4.163 4.350 0.000 0.000 0.267 41 T C 1.634 176.336 174.700 0.004 0.000 1.040 41 T CA 1.293 63.399 62.100 0.010 0.000 1.156 41 T CB -0.234 68.650 68.868 0.027 0.000 0.863 41 T HN 0.205 nan 8.240 nan 0.000 0.430 42 L N 0.910 122.147 121.223 0.023 0.000 1.989 42 L HA 0.011 4.351 4.340 0.000 0.000 0.211 42 L C 2.311 179.179 176.870 -0.003 0.000 1.071 42 L CA 1.416 56.269 54.840 0.021 0.000 0.749 42 L CB -1.148 40.939 42.059 0.047 0.000 0.890 42 L HN 0.221 nan 8.230 nan 0.000 0.431 43 L N -1.289 119.918 121.223 -0.026 0.000 2.079 43 L HA -0.242 4.098 4.340 0.000 0.000 0.210 43 L C 2.324 179.146 176.870 -0.081 0.000 1.081 43 L CA 1.883 56.679 54.840 -0.072 0.000 0.752 43 L CB -0.522 41.444 42.059 -0.155 0.000 0.896 43 L HN 0.246 nan 8.230 nan 0.000 0.433 44 M N -0.922 118.630 119.600 -0.079 0.000 2.099 44 M HA -0.163 4.317 4.480 0.000 0.000 0.262 44 M C 2.416 178.693 176.300 -0.039 0.000 1.067 44 M CA 1.726 56.985 55.300 -0.068 0.000 1.124 44 M CB -0.887 31.677 32.600 -0.061 0.000 1.353 44 M HN 0.310 nan 8.290 nan 0.000 0.410 45 I N -0.270 120.286 120.570 -0.022 0.000 2.179 45 I HA -0.219 3.951 4.170 0.000 0.000 0.242 45 I C 2.582 178.696 176.117 -0.005 0.000 1.088 45 I CA 1.430 62.725 61.300 -0.008 0.000 1.357 45 I CB -1.065 36.937 38.000 0.003 0.000 1.051 45 I HN 0.326 nan 8.210 nan 0.000 0.409 46 G N 1.235 110.031 108.800 -0.007 0.000 2.491 46 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 46 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 46 G C 1.715 176.610 174.900 -0.008 0.000 1.180 46 G CA 0.722 45.821 45.100 -0.001 0.000 0.774 46 G HN 0.275 nan 8.290 nan 0.000 0.562 47 L N 0.426 121.635 121.223 -0.024 0.000 2.043 47 L HA -0.148 4.192 4.340 0.000 0.000 0.212 47 L C 3.248 180.108 176.870 -0.017 0.000 1.075 47 L CA 1.752 56.578 54.840 -0.025 0.000 0.752 47 L CB -0.722 41.310 42.059 -0.044 0.000 0.891 47 L HN 0.238 nan 8.230 nan 0.000 0.432 48 T N -1.402 113.142 114.554 -0.018 0.000 2.701 48 T HA -0.186 4.164 4.350 0.000 0.000 0.263 48 T C 1.904 176.600 174.700 -0.007 0.000 1.040 48 T CA 1.987 64.078 62.100 -0.015 0.000 1.147 48 T CB -0.540 68.320 68.868 -0.014 0.000 0.865 48 T HN 0.563 nan 8.240 nan 0.000 0.426 49 T N 0.804 115.360 114.554 0.003 0.000 2.881 49 T HA -0.149 4.201 4.350 0.000 0.000 0.270 49 T C 1.838 176.541 174.700 0.006 0.000 1.068 49 T CA 1.586 63.695 62.100 0.015 0.000 1.131 49 T CB -0.608 68.279 68.868 0.032 0.000 0.871 49 T HN 0.352 nan 8.240 nan 0.000 0.479 50 N N 0.816 119.516 118.700 -0.000 0.000 2.106 50 N HA -0.059 4.681 4.740 0.000 0.000 0.188 50 N C 2.032 177.525 175.510 -0.028 0.000 1.029 50 N CA 1.473 54.517 53.050 -0.011 0.000 0.848 50 N CB -0.296 38.187 38.487 -0.006 0.000 1.007 50 N HN 0.254 nan 8.380 nan 0.000 0.423 51 M N 0.067 119.659 119.600 -0.014 0.000 2.117 51 M HA -0.083 4.397 4.480 0.000 0.000 0.262 51 M C 2.085 178.384 176.300 -0.001 0.000 1.065 51 M CA 1.052 56.352 55.300 0.000 0.000 1.114 51 M CB -1.161 31.438 32.600 -0.002 0.000 1.361 51 M HN 0.244 nan 8.290 nan 0.000 0.408 52 L N -0.254 120.956 121.223 -0.022 0.000 2.042 52 L HA -0.215 4.125 4.340 0.000 0.000 0.210 52 L C 2.542 179.316 176.870 -0.161 0.000 1.076 52 L CA 1.383 56.201 54.840 -0.038 0.000 0.749 52 L CB -1.056 40.984 42.059 -0.032 0.000 0.893 52 L HN 0.336 nan 8.230 nan 0.000 0.432 53 T N -0.498 113.961 114.554 -0.159 0.000 2.737 53 T HA -0.179 4.171 4.350 0.000 0.000 0.265 53 T C 1.931 176.439 174.700 -0.319 0.000 1.038 53 T CA 1.391 63.344 62.100 -0.245 0.000 1.144 53 T CB -0.164 68.686 68.868 -0.031 0.000 0.866 53 T HN 0.227 nan 8.240 nan 0.000 0.434 54 M N -0.128 119.311 119.600 -0.268 0.000 2.159 54 M HA -0.068 4.412 4.480 0.000 0.000 0.263 54 M C 2.247 178.425 176.300 -0.203 0.000 1.063 54 M CA 1.608 56.633 55.300 -0.458 0.000 1.110 54 M CB -0.497 31.956 32.600 -0.245 0.000 1.374 54 M HN 0.276 nan 8.290 nan 0.000 0.411 55 Y N 1.545 121.757 120.300 -0.147 0.000 2.114 55 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 55 Y C 2.265 178.086 175.900 -0.132 0.000 1.143 55 Y CA 1.908 59.973 58.100 -0.059 0.000 1.135 55 Y CB -0.533 37.883 38.460 -0.074 0.000 0.980 55 Y HN 0.238 nan 8.280 nan 0.000 0.499 56 Q N -1.200 118.233 119.800 -0.611 0.000 2.119 56 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 56 Q C 2.095 177.704 176.000 -0.652 0.000 0.972 56 Q CA 1.350 56.651 55.803 -0.837 0.000 0.847 56 Q CB -0.572 27.376 28.738 -1.317 0.000 0.903 56 Q HN 0.646 nan 8.270 nan 0.000 0.433 57 W N 0.296 121.074 121.300 -0.870 0.000 2.354 57 W HA -0.186 4.474 4.660 0.000 0.000 0.315 57 W C 1.241 177.599 176.519 -0.268 0.000 1.206 57 W CA 1.017 58.065 57.345 -0.496 0.000 1.290 57 W CB -0.496 28.597 29.460 -0.611 0.000 1.152 57 W HN 0.288 nan 8.180 nan 0.000 0.489 58 W N 0.920 122.284 121.300 0.106 0.000 2.465 58 W HA -0.067 4.593 4.660 0.000 0.000 0.268 58 W C 2.478 178.981 176.519 -0.027 0.000 1.242 58 W CA 1.182 58.542 57.345 0.025 0.000 1.248 58 W CB -1.195 28.212 29.460 -0.089 0.000 1.118 58 W HN 0.052 nan 8.180 nan 0.000 0.587 59 R N 0.922 121.430 120.500 0.013 0.000 2.066 59 R HA -0.149 4.191 4.340 0.000 0.000 0.232 59 R C 1.549 177.873 176.300 0.040 0.000 1.131 59 R CA 2.053 58.102 56.100 -0.086 0.000 0.955 59 R CB -0.402 29.672 30.300 -0.378 0.000 0.851 59 R HN -0.066 nan 8.270 nan 0.000 0.432 60 D N 0.220 120.676 120.400 0.092 0.000 2.117 60 D HA -0.130 4.510 4.640 0.000 0.000 0.197 60 D C 1.999 178.408 176.300 0.182 0.000 0.987 60 D CA 1.176 55.271 54.000 0.159 0.000 0.829 60 D CB -0.299 40.627 40.800 0.210 0.000 0.961 60 D HN 0.089 nan 8.370 nan 0.000 0.460 61 V N 1.223 121.298 119.914 0.268 0.000 2.392 61 V HA -0.233 3.887 4.120 0.000 0.000 0.249 61 V C 2.455 178.617 176.094 0.114 0.000 1.059 61 V CA 1.153 63.634 62.300 0.301 0.000 1.051 61 V CB -0.367 31.733 31.823 0.462 0.000 0.658 61 V HN 0.216 nan 8.190 nan 0.000 0.455 62 I N -0.672 119.921 120.570 0.039 0.000 2.286 62 I HA -0.201 3.969 4.170 0.000 0.000 0.245 62 I C 2.741 178.610 176.117 -0.414 0.000 1.104 62 I CA 1.390 62.581 61.300 -0.181 0.000 1.397 62 I CB -0.396 37.515 38.000 -0.148 0.000 1.072 62 I HN 0.200 nan 8.210 nan 0.000 0.417 63 R N 0.867 121.245 120.500 -0.204 0.000 2.091 63 R HA -0.201 4.139 4.340 0.000 0.000 0.238 63 R C 2.093 178.379 176.300 -0.023 0.000 1.136 63 R CA 1.647 57.723 56.100 -0.039 0.000 0.959 63 R CB -0.341 30.073 30.300 0.189 0.000 0.856 63 R HN 0.447 nan 8.270 nan 0.000 0.437 64 E N -0.107 120.108 120.200 0.024 0.000 2.268 64 E HA -0.127 4.223 4.350 0.000 0.000 0.195 64 E C 1.893 178.408 176.600 -0.141 0.000 0.995 64 E CA 1.464 57.923 56.400 0.098 0.000 0.836 64 E CB 0.172 30.037 29.700 0.276 0.000 0.763 64 E HN 0.396 nan 8.360 nan 0.000 0.491 65 S N -0.577 114.898 115.700 -0.374 0.000 2.527 65 S HA 0.020 4.490 4.470 0.000 0.000 0.225 65 S C 2.149 176.493 174.600 -0.426 0.000 1.046 65 S CA 0.441 58.285 58.200 -0.594 0.000 0.929 65 S CB -0.247 62.401 63.200 -0.920 0.000 0.851 65 S HN -0.017 nan 8.310 nan 0.000 0.565 66 T N 1.873 116.129 114.554 -0.496 0.000 2.812 66 T HA 0.171 4.521 4.350 0.000 0.000 0.264 66 T C 1.143 175.688 174.700 -0.259 0.000 1.042 66 T CA 1.258 63.057 62.100 -0.502 0.000 1.140 66 T CB -0.360 68.013 68.868 -0.824 0.000 0.870 66 T HN 0.343 nan 8.240 nan 0.000 0.445 67 F N 1.164 120.982 119.950 -0.219 0.000 2.374 67 F HA 0.266 4.793 4.527 0.000 0.000 0.291 67 F C 2.384 178.083 175.800 -0.168 0.000 1.084 67 F CA 0.108 58.005 58.000 -0.172 0.000 1.413 67 F CB -0.655 38.266 39.000 -0.131 0.000 1.099 67 F HN 0.152 nan 8.300 nan 0.000 0.534 68 Q N -0.481 119.299 119.800 -0.033 0.000 2.319 68 Q HA 0.271 4.611 4.340 0.000 0.000 0.209 68 Q C 1.324 177.085 176.000 -0.399 0.000 0.884 68 Q CA 0.462 56.142 55.803 -0.206 0.000 0.938 68 Q CB 0.529 29.138 28.738 -0.215 0.000 1.098 68 Q HN 0.422 nan 8.270 nan 0.000 0.517 69 G N 1.450 110.075 108.800 -0.292 0.000 2.249 69 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 69 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 69 G C 0.288 175.045 174.900 -0.238 0.000 1.036 69 G CA 0.402 45.359 45.100 -0.239 0.000 0.824 69 G HN 0.444 nan 8.290 nan 0.000 0.504 70 H N -0.549 118.448 119.070 -0.123 0.000 2.548 70 H HA 0.046 4.602 4.556 0.000 0.000 0.268 70 H C 0.998 176.396 175.328 0.117 0.000 0.975 70 H CA 0.603 56.575 56.048 -0.127 0.000 1.195 70 H CB 0.274 29.711 29.762 -0.541 0.000 1.397 70 H HN 0.745 nan 8.280 nan 0.000 0.572 71 H N 2.123 121.251 119.070 0.096 0.000 3.045 71 H HA 0.065 4.621 4.556 0.000 0.000 0.254 71 H C 0.667 176.098 175.328 0.172 0.000 1.747 71 H CA -0.418 55.735 56.048 0.175 0.000 1.444 71 H CB 0.172 30.099 29.762 0.275 0.000 1.778 71 H HN 0.232 nan 8.280 nan 0.000 0.544 72 T N -0.558 114.113 114.554 0.196 0.000 2.726 72 T HA 0.014 4.364 4.350 0.000 0.000 0.294 72 T C -1.477 173.247 174.700 0.040 0.000 1.013 72 T CA -1.688 60.468 62.100 0.095 0.000 0.996 72 T CB 1.084 69.971 68.868 0.031 0.000 1.016 72 T HN 0.127 nan 8.240 nan 0.000 0.529 73 P HA -0.046 nan 4.420 nan 0.000 0.218 73 P C 1.612 178.885 177.300 -0.045 0.000 1.148 73 P CA 1.560 64.634 63.100 -0.043 0.000 0.822 73 P CB -0.324 31.356 31.700 -0.033 0.000 0.784 74 A N -0.801 121.985 122.820 -0.057 0.000 1.898 74 A HA -0.143 4.177 4.320 0.000 0.000 0.216 74 A C 2.296 179.916 177.584 0.060 0.000 1.181 74 A CA 1.673 53.689 52.037 -0.035 0.000 0.620 74 A CB -1.621 17.197 19.000 -0.304 0.000 0.819 74 A HN 0.023 nan 8.150 nan 0.000 0.442 75 V N 0.071 120.004 119.914 0.033 0.000 2.407 75 V HA -0.309 3.811 4.120 0.000 0.000 0.248 75 V C 2.627 178.651 176.094 -0.116 0.000 1.055 75 V CA 2.205 64.529 62.300 0.040 0.000 1.049 75 V CB -0.927 30.929 31.823 0.055 0.000 0.662 75 V HN 0.634 nan 8.190 nan 0.000 0.455 76 Q N -0.103 119.605 119.800 -0.153 0.000 2.050 76 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 76 Q C 2.384 178.186 176.000 -0.329 0.000 0.980 76 Q CA 1.785 57.410 55.803 -0.296 0.000 0.840 76 Q CB -0.272 28.301 28.738 -0.275 0.000 0.898 76 Q HN 0.551 nan 8.270 nan 0.000 0.424 77 K N 0.213 120.505 120.400 -0.180 0.000 2.113 77 K HA -0.176 4.144 4.320 0.000 0.000 0.208 77 K C 2.038 178.566 176.600 -0.121 0.000 1.047 77 K CA 1.421 57.605 56.287 -0.173 0.000 0.928 77 K CB -0.336 32.142 32.500 -0.036 0.000 0.716 77 K HN 0.299 nan 8.250 nan 0.000 0.446 78 G N 1.065 109.882 108.800 0.029 0.000 2.421 78 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 78 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 78 G C 1.448 176.373 174.900 0.041 0.000 1.171 78 G CA 0.686 45.875 45.100 0.149 0.000 0.775 78 G HN 0.219 nan 8.290 nan 0.000 0.543 79 L N -0.210 120.910 121.223 -0.172 0.000 2.127 79 L HA -0.076 4.264 4.340 0.000 0.000 0.211 79 L C 3.181 179.897 176.870 -0.257 0.000 1.089 79 L CA 0.890 55.565 54.840 -0.275 0.000 0.757 79 L CB -0.302 41.401 42.059 -0.593 0.000 0.899 79 L HN 0.179 nan 8.230 nan 0.000 0.434 80 R N -1.089 119.192 120.500 -0.365 0.000 2.066 80 R HA -0.163 4.177 4.340 0.000 0.000 0.232 80 R C 2.337 178.765 176.300 0.213 0.000 1.131 80 R CA 1.504 57.628 56.100 0.040 0.000 0.955 80 R CB -0.441 29.821 30.300 -0.063 0.000 0.851 80 R HN 0.253 nan 8.270 nan 0.000 0.432 81 Y N 0.164 120.549 120.300 0.142 0.000 2.181 81 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 81 Y C 2.609 178.609 175.900 0.167 0.000 1.146 81 Y CA 1.403 59.581 58.100 0.131 0.000 1.164 81 Y CB -1.046 37.459 38.460 0.074 0.000 0.982 81 Y HN 0.176 nan 8.280 nan 0.000 0.515 82 G N -0.654 108.342 108.800 0.327 0.000 2.440 82 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 82 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 82 G C 1.704 176.807 174.900 0.338 0.000 1.154 82 G CA 1.258 46.521 45.100 0.271 0.000 0.767 82 G HN 0.277 nan 8.290 nan 0.000 0.552 83 M N 0.637 120.494 119.600 0.429 0.000 2.067 83 M HA 0.111 4.591 4.480 0.000 0.000 0.260 83 M C 2.416 179.021 176.300 0.510 0.000 1.069 83 M CA 1.179 56.796 55.300 0.529 0.000 1.117 83 M CB -0.577 32.449 32.600 0.710 0.000 1.334 83 M HN 0.237 nan 8.290 nan 0.000 0.407 84 I N -0.501 120.334 120.570 0.442 0.000 2.151 84 I HA -0.340 3.830 4.170 0.000 0.000 0.243 84 I C 2.019 178.253 176.117 0.195 0.000 1.080 84 I CA 0.910 62.358 61.300 0.247 0.000 1.339 84 I CB -0.580 37.510 38.000 0.149 0.000 1.039 84 I HN 0.279 nan 8.210 nan 0.000 0.409 85 L N -0.196 121.163 121.223 0.228 0.000 2.079 85 L HA -0.243 4.097 4.340 0.000 0.000 0.210 85 L C 2.337 179.320 176.870 0.189 0.000 1.081 85 L CA 1.844 56.789 54.840 0.175 0.000 0.752 85 L CB -1.428 40.739 42.059 0.180 0.000 0.896 85 L HN 0.213 nan 8.230 nan 0.000 0.433 86 F N 0.186 120.203 119.950 0.112 0.000 2.102 86 F HA -0.210 4.317 4.527 0.000 0.000 0.298 86 F C 2.446 178.274 175.800 0.048 0.000 1.105 86 F CA 1.376 59.431 58.000 0.093 0.000 1.239 86 F CB -0.305 38.770 39.000 0.125 0.000 0.991 86 F HN -0.003 nan 8.300 nan 0.000 0.474 87 I N 0.016 120.546 120.570 -0.067 0.000 2.208 87 I HA -0.339 3.831 4.170 0.000 0.000 0.245 87 I C 2.454 178.365 176.117 -0.342 0.000 1.097 87 I CA 1.448 62.534 61.300 -0.357 0.000 1.363 87 I CB -0.485 37.418 38.000 -0.162 0.000 1.051 87 I HN 0.172 nan 8.210 nan 0.000 0.413 88 I N 0.603 121.092 120.570 -0.134 0.000 2.208 88 I HA -0.343 3.827 4.170 0.000 0.000 0.245 88 I C 2.756 178.833 176.117 -0.068 0.000 1.097 88 I CA 1.960 63.217 61.300 -0.073 0.000 1.363 88 I CB -0.347 37.647 38.000 -0.011 0.000 1.051 88 I HN 0.350 nan 8.210 nan 0.000 0.413 89 S N -0.034 115.611 115.700 -0.093 0.000 2.402 89 S HA -0.133 4.337 4.470 0.000 0.000 0.229 89 S C 1.780 176.348 174.600 -0.054 0.000 1.021 89 S CA 0.719 58.887 58.200 -0.054 0.000 0.974 89 S CB -0.327 62.847 63.200 -0.042 0.000 0.800 89 S HN 0.423 nan 8.310 nan 0.000 0.484 90 E N 1.034 121.111 120.200 -0.205 0.000 2.106 90 E HA -0.056 4.294 4.350 0.000 0.000 0.192 90 E C 2.235 179.027 176.600 0.320 0.000 0.984 90 E CA 1.160 57.547 56.400 -0.022 0.000 0.806 90 E CB -0.414 29.085 29.700 -0.336 0.000 0.750 90 E HN 0.456 nan 8.360 nan 0.000 0.458 91 V N 1.362 121.379 119.914 0.172 0.000 2.343 91 V HA -0.246 3.874 4.120 0.000 0.000 0.247 91 V C 2.427 178.661 176.094 0.235 0.000 1.051 91 V CA 1.330 63.798 62.300 0.281 0.000 1.036 91 V CB -0.375 31.515 31.823 0.112 0.000 0.654 91 V HN 0.158 nan 8.190 nan 0.000 0.451 92 L N -1.439 119.875 121.223 0.152 0.000 2.141 92 L HA -0.125 4.215 4.340 0.000 0.000 0.209 92 L C 2.139 179.104 176.870 0.160 0.000 1.094 92 L CA 1.597 56.513 54.840 0.126 0.000 0.763 92 L CB -0.604 41.505 42.059 0.083 0.000 0.908 92 L HN 0.330 nan 8.230 nan 0.000 0.437 93 F N -0.314 119.648 119.950 0.020 0.000 2.075 93 F HA -0.257 4.270 4.527 0.000 0.000 0.297 93 F C 2.153 177.897 175.800 -0.094 0.000 1.113 93 F CA 1.524 59.465 58.000 -0.099 0.000 1.218 93 F CB -0.593 38.332 39.000 -0.126 0.000 0.984 93 F HN -0.029 nan 8.300 nan 0.000 0.472 94 F N 0.369 120.399 119.950 0.134 0.000 2.333 94 F HA -0.169 4.358 4.527 0.000 0.000 0.300 94 F C 2.469 178.422 175.800 0.255 0.000 1.083 94 F CA 1.712 59.834 58.000 0.204 0.000 1.395 94 F CB -1.158 38.038 39.000 0.326 0.000 1.056 94 F HN -0.092 nan 8.300 nan 0.000 0.529 95 T N -0.892 113.837 114.554 0.291 0.000 2.833 95 T HA -0.123 4.227 4.350 0.000 0.000 0.269 95 T C 2.368 177.204 174.700 0.228 0.000 1.054 95 T CA 1.254 63.508 62.100 0.257 0.000 1.135 95 T CB -0.789 68.154 68.868 0.124 0.000 0.869 95 T HN 0.449 nan 8.240 nan 0.000 0.466 96 G N 0.562 109.326 108.800 -0.060 0.000 2.422 96 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 96 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 96 G C 1.145 175.912 174.900 -0.220 0.000 1.146 96 G CA 0.355 45.320 45.100 -0.225 0.000 0.769 96 G HN 0.457 nan 8.290 nan 0.000 0.547 97 F N -0.072 119.859 119.950 -0.031 0.000 2.259 97 F HA 0.220 4.747 4.527 0.000 0.000 0.298 97 F C 2.211 178.015 175.800 0.006 0.000 1.088 97 F CA 0.167 58.125 58.000 -0.071 0.000 1.358 97 F CB -0.604 38.272 39.000 -0.207 0.000 1.040 97 F HN 0.057 nan 8.300 nan 0.000 0.505 98 F N -1.641 118.502 119.950 0.322 0.000 2.259 98 F HA -0.185 4.342 4.527 0.000 0.000 0.298 98 F C 2.251 178.330 175.800 0.465 0.000 1.088 98 F CA 0.826 59.029 58.000 0.338 0.000 1.358 98 F CB -0.652 38.519 39.000 0.285 0.000 1.040 98 F HN 0.041 nan 8.300 nan 0.000 0.505 99 W N 1.256 122.747 121.300 0.319 0.000 2.354 99 W HA -0.146 4.514 4.660 0.000 0.000 0.315 99 W C 2.411 179.040 176.519 0.183 0.000 1.206 99 W CA 1.888 59.360 57.345 0.213 0.000 1.290 99 W CB -1.058 28.444 29.460 0.070 0.000 1.152 99 W HN -0.005 nan 8.180 nan 0.000 0.489 100 A N 0.229 123.270 122.820 0.368 0.000 1.873 100 A HA -0.268 4.052 4.320 0.000 0.000 0.218 100 A C 2.072 179.784 177.584 0.213 0.000 1.193 100 A CA 1.962 54.117 52.037 0.197 0.000 0.629 100 A CB -1.693 17.390 19.000 0.139 0.000 0.826 100 A HN 0.351 nan 8.150 nan 0.000 0.447 101 F N -0.726 119.254 119.950 0.051 0.000 2.069 101 F HA -0.222 4.305 4.527 0.000 0.000 0.298 101 F C 2.152 177.816 175.800 -0.227 0.000 1.113 101 F CA 1.982 59.892 58.000 -0.151 0.000 1.214 101 F CB -0.586 38.225 39.000 -0.316 0.000 0.978 101 F HN 0.289 nan 8.300 nan 0.000 0.474 102 Y N -0.526 119.753 120.300 -0.034 0.000 2.274 102 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 102 Y C 2.661 178.439 175.900 -0.203 0.000 1.145 102 Y CA 1.968 59.931 58.100 -0.228 0.000 1.203 102 Y CB -1.208 37.221 38.460 -0.051 0.000 0.984 102 Y HN 0.328 nan 8.280 nan 0.000 0.533 103 H N -0.830 118.285 119.070 0.074 0.000 2.321 103 H HA -0.125 4.431 4.556 0.000 0.000 0.300 103 H C 2.254 177.528 175.328 -0.089 0.000 1.087 103 H CA 2.110 58.197 56.048 0.064 0.000 1.319 103 H CB -0.018 29.835 29.762 0.152 0.000 1.379 103 H HN 0.120 nan 8.280 nan 0.000 0.501 104 S N -0.605 115.021 115.700 -0.123 0.000 2.357 104 S HA -0.157 4.313 4.470 0.000 0.000 0.221 104 S C 2.324 176.600 174.600 -0.541 0.000 1.031 104 S CA 1.088 59.162 58.200 -0.209 0.000 0.982 104 S CB -0.300 62.846 63.200 -0.090 0.000 0.853 104 S HN 0.698 nan 8.310 nan 0.000 0.458 105 S N 1.677 116.675 115.700 -1.169 0.000 2.453 105 S HA 0.155 4.625 4.470 0.000 0.000 0.231 105 S C 1.645 175.950 174.600 -0.492 0.000 1.005 105 S CA 0.484 57.763 58.200 -1.535 0.000 0.949 105 S CB -0.495 61.318 63.200 -2.310 0.000 0.774 105 S HN 0.382 nan 8.310 nan 0.000 0.510 106 L N 0.543 121.594 121.223 -0.286 0.000 2.418 106 L HA 0.329 4.669 4.340 0.000 0.000 0.218 106 L C 1.259 178.084 176.870 -0.076 0.000 1.125 106 L CA 0.616 55.416 54.840 -0.067 0.000 0.835 106 L CB -0.146 41.883 42.059 -0.050 0.000 0.953 106 L HN 0.455 nan 8.230 nan 0.000 0.454 107 A N 0.750 123.489 122.820 -0.135 0.000 3.317 107 A HA 0.417 4.737 4.320 0.000 0.000 0.307 107 A C -2.471 175.089 177.584 -0.039 0.000 1.003 107 A CA -0.927 51.054 52.037 -0.094 0.000 0.882 107 A CB -0.223 18.676 19.000 -0.167 0.000 1.136 107 A HN -0.122 nan 8.150 nan 0.000 0.488 108 P HA 0.165 nan 4.420 nan 0.000 0.267 108 P C 0.432 177.778 177.300 0.076 0.000 1.205 108 P CA 0.667 63.850 63.100 0.138 0.000 0.765 108 P CB 0.773 32.609 31.700 0.226 0.000 0.828 109 T N 0.895 115.498 114.554 0.081 0.000 2.882 109 T HA 0.227 4.577 4.350 0.000 0.000 0.287 109 T C -1.764 172.956 174.700 0.034 0.000 1.014 109 T CA -1.749 60.381 62.100 0.050 0.000 1.049 109 T CB 0.156 69.057 68.868 0.056 0.000 1.001 109 T HN 0.136 nan 8.240 nan 0.000 0.525 110 P HA -0.088 nan 4.420 nan 0.000 0.217 110 P C 1.244 178.546 177.300 0.003 0.000 1.148 110 P CA 0.905 64.010 63.100 0.008 0.000 0.828 110 P CB 0.068 31.772 31.700 0.006 0.000 0.783 111 E N -1.494 118.711 120.200 0.009 0.000 2.516 111 E HA -0.083 4.267 4.350 0.000 0.000 0.199 111 E C 1.243 177.838 176.600 -0.008 0.000 1.069 111 E CA 0.502 56.904 56.400 0.002 0.000 0.876 111 E CB -0.633 29.073 29.700 0.011 0.000 0.843 111 E HN 0.051 nan 8.360 nan 0.000 0.530 112 L N -1.835 119.384 121.223 -0.006 0.000 2.664 112 L HA 0.381 4.721 4.340 0.000 0.000 0.233 112 L C 1.365 178.199 176.870 -0.060 0.000 1.113 112 L CA 0.966 55.787 54.840 -0.033 0.000 0.896 112 L CB 0.890 42.952 42.059 0.005 0.000 1.163 112 L HN 0.216 nan 8.230 nan 0.000 0.497 113 G N -1.468 107.309 108.800 -0.039 0.000 2.184 113 G HA2 -0.101 3.859 3.960 0.000 0.000 0.206 113 G HA3 -0.101 3.859 3.960 0.000 0.000 0.206 113 G C 1.022 175.905 174.900 -0.029 0.000 0.995 113 G CA -0.133 44.938 45.100 -0.047 0.000 0.651 113 G HN 0.839 nan 8.290 nan 0.000 0.511 114 G N -1.082 107.714 108.800 -0.006 0.000 2.249 114 G HA2 0.040 4.000 3.960 0.000 0.000 0.273 114 G HA3 0.040 4.000 3.960 0.000 0.000 0.273 114 G C 0.997 175.908 174.900 0.018 0.000 1.036 114 G CA 1.426 46.533 45.100 0.012 0.000 0.824 114 G HN 2.430 nan 8.290 nan 0.000 0.504 115 C N -3.238 116.073 119.300 0.018 0.000 3.241 115 C HA 0.884 5.344 4.460 0.000 0.000 0.312 115 C C -0.397 174.631 174.990 0.063 0.000 1.350 115 C CA -1.786 57.246 59.018 0.023 0.000 1.415 115 C CB 1.952 29.667 27.740 -0.042 0.000 1.770 115 C HN 0.788 nan 8.230 nan 0.000 0.466 116 W N 2.300 123.533 121.300 -0.110 0.000 2.739 116 W HA 0.561 5.221 4.660 0.000 0.000 0.331 116 W C -2.741 173.679 176.519 -0.164 0.000 1.049 116 W CA -1.594 55.680 57.345 -0.119 0.000 1.234 116 W CB 1.745 31.137 29.460 -0.114 0.000 1.404 116 W HN 0.739 nan 8.180 nan 0.000 0.477 117 P HA 0.247 nan 4.420 nan 0.000 0.272 117 P C -2.498 174.328 177.300 -0.791 0.000 1.230 117 P CA -0.730 61.682 63.100 -1.146 0.000 0.788 117 P CB -0.062 31.074 31.700 -0.940 0.000 0.949 118 P HA -0.013 nan 4.420 nan 0.000 0.267 118 P C -0.077 176.967 177.300 -0.426 0.000 1.201 118 P CA 0.049 62.850 63.100 -0.498 0.000 0.775 118 P CB -0.016 31.405 31.700 -0.465 0.000 0.854 119 T N -0.407 113.979 114.554 -0.280 0.000 2.916 119 T HA 0.392 4.742 4.350 0.000 0.000 0.303 119 T C 1.172 175.719 174.700 -0.254 0.000 1.025 119 T CA 0.471 62.421 62.100 -0.249 0.000 1.142 119 T CB -0.273 68.498 68.868 -0.161 0.000 0.947 119 T HN 0.833 nan 8.240 nan 0.000 0.544 120 G N 2.802 111.431 108.800 -0.285 0.000 2.213 120 G HA2 -0.155 3.805 3.960 0.000 0.000 0.226 120 G HA3 -0.155 3.805 3.960 0.000 0.000 0.226 120 G C 0.027 174.746 174.900 -0.301 0.000 0.992 120 G CA -0.124 44.841 45.100 -0.225 0.000 0.632 120 G HN 0.764 nan 8.290 nan 0.000 0.511 121 I N 2.341 122.610 120.570 -0.502 0.000 2.353 121 I HA 0.373 4.543 4.170 0.000 0.000 0.293 121 I C -0.156 175.536 176.117 -0.708 0.000 0.992 121 I CA -0.594 60.344 61.300 -0.603 0.000 1.268 121 I CB 1.035 38.429 38.000 -1.008 0.000 1.387 121 I HN 0.115 nan 8.210 nan 0.000 0.478 122 H N 6.756 125.677 119.070 -0.249 0.000 2.683 122 H HA 0.282 4.838 4.556 0.000 0.000 0.270 122 H C -2.143 173.142 175.328 -0.072 0.000 1.201 122 H CA -1.479 54.486 56.048 -0.138 0.000 1.277 122 H CB 0.977 30.714 29.762 -0.041 0.000 1.400 122 H HN 0.335 nan 8.280 nan 0.000 0.504 123 P HA 0.030 nan 4.420 nan 0.000 0.270 123 P C 0.507 177.908 177.300 0.168 0.000 1.223 123 P CA -0.296 62.781 63.100 -0.038 0.000 0.785 123 P CB 1.602 33.243 31.700 -0.098 0.000 0.923 124 L N 1.408 122.797 121.223 0.277 0.000 2.476 124 L HA 0.169 4.509 4.340 0.000 0.000 0.264 124 L C 1.272 178.289 176.870 0.244 0.000 1.224 124 L CA -0.213 54.795 54.840 0.281 0.000 0.821 124 L CB -0.254 42.039 42.059 0.390 0.000 1.101 124 L HN 0.438 nan 8.230 nan 0.000 0.488 125 N N 1.876 120.700 118.700 0.208 0.000 2.419 125 N HA 0.184 4.924 4.740 0.000 0.000 0.264 125 N C -1.778 173.851 175.510 0.199 0.000 1.031 125 N CA -2.080 51.075 53.050 0.175 0.000 0.951 125 N CB 1.405 39.968 38.487 0.126 0.000 1.101 125 N HN 0.253 nan 8.380 nan 0.000 0.488 126 P HA -0.064 nan 4.420 nan 0.000 0.228 126 P C 0.877 178.256 177.300 0.132 0.000 1.151 126 P CA 0.844 64.027 63.100 0.139 0.000 0.770 126 P CB 0.465 32.127 31.700 -0.064 0.000 0.786 127 L N -1.313 119.969 121.223 0.098 0.000 2.592 127 L HA 0.143 4.483 4.340 0.000 0.000 0.227 127 L C 1.707 178.615 176.870 0.064 0.000 1.127 127 L CA 0.273 55.155 54.840 0.069 0.000 0.884 127 L CB -0.287 41.809 42.059 0.060 0.000 1.065 127 L HN 0.012 nan 8.230 nan 0.000 0.457 128 E N -0.481 119.769 120.200 0.084 0.000 3.617 128 E HA 0.080 4.430 4.350 0.000 0.000 0.351 128 E C 1.578 178.207 176.600 0.048 0.000 0.551 128 E CA -0.310 56.128 56.400 0.064 0.000 2.098 128 E CB 0.266 30.013 29.700 0.078 0.000 2.118 128 E HN -0.175 nan 8.360 nan 0.000 0.450 129 V N 1.843 121.785 119.914 0.046 0.000 2.317 129 V HA -0.218 3.902 4.120 0.000 0.000 0.251 129 V C -1.120 174.966 176.094 -0.013 0.000 1.065 129 V CA 2.217 64.516 62.300 -0.001 0.000 1.049 129 V CB -1.483 30.341 31.823 0.002 0.000 0.651 129 V HN 0.386 nan 8.190 nan 0.000 0.450 130 P HA -0.153 nan 4.420 nan 0.000 0.218 130 P C 1.982 179.306 177.300 0.039 0.000 1.148 130 P CA 1.316 64.467 63.100 0.085 0.000 0.822 130 P CB -0.009 31.756 31.700 0.108 0.000 0.784 131 L N -1.164 120.065 121.223 0.009 0.000 2.072 131 L HA -0.125 4.215 4.340 0.000 0.000 0.205 131 L C 2.201 178.984 176.870 -0.145 0.000 1.079 131 L CA 1.340 56.098 54.840 -0.137 0.000 0.752 131 L CB -0.789 41.239 42.059 -0.051 0.000 0.906 131 L HN 0.021 nan 8.230 nan 0.000 0.436 132 L N -0.000 121.165 121.223 -0.097 0.000 1.989 132 L HA -0.318 4.022 4.340 0.000 0.000 0.211 132 L C 2.317 179.087 176.870 -0.166 0.000 1.071 132 L CA 1.760 56.534 54.840 -0.111 0.000 0.749 132 L CB -0.466 41.522 42.059 -0.119 0.000 0.890 132 L HN 0.407 nan 8.230 nan 0.000 0.431 133 N N -0.558 118.001 118.700 -0.234 0.000 2.137 133 N HA -0.176 4.564 4.740 0.000 0.000 0.190 133 N C 1.675 177.046 175.510 -0.232 0.000 1.017 133 N CA 1.963 54.821 53.050 -0.320 0.000 0.859 133 N CB -0.614 37.498 38.487 -0.626 0.000 1.002 133 N HN 0.369 nan 8.380 nan 0.000 0.428 134 T N 0.163 114.640 114.554 -0.129 0.000 2.708 134 T HA -0.131 4.220 4.350 0.000 0.000 0.266 134 T C 2.160 176.798 174.700 -0.104 0.000 1.037 134 T CA 1.714 63.781 62.100 -0.056 0.000 1.146 134 T CB -0.400 68.280 68.868 -0.313 0.000 0.865 134 T HN 0.493 nan 8.240 nan 0.000 0.435 135 S N 1.075 116.711 115.700 -0.107 0.000 2.402 135 S HA -0.053 4.417 4.470 0.000 0.000 0.229 135 S C 2.159 176.750 174.600 -0.015 0.000 1.021 135 S CA 0.740 58.907 58.200 -0.056 0.000 0.974 135 S CB -0.794 62.381 63.200 -0.041 0.000 0.800 135 S HN 0.281 nan 8.310 nan 0.000 0.484 136 V N 1.376 121.279 119.914 -0.018 0.000 2.307 136 V HA -0.079 4.041 4.120 0.000 0.000 0.245 136 V C 2.573 178.683 176.094 0.027 0.000 1.045 136 V CA 1.584 63.913 62.300 0.048 0.000 1.024 136 V CB -0.775 31.076 31.823 0.047 0.000 0.651 136 V HN 0.373 nan 8.190 nan 0.000 0.449 137 L N -0.813 120.361 121.223 -0.082 0.000 2.027 137 L HA -0.090 4.250 4.340 0.000 0.000 0.206 137 L C 2.197 179.033 176.870 -0.056 0.000 1.074 137 L CA 1.742 56.480 54.840 -0.169 0.000 0.745 137 L CB -0.707 41.093 42.059 -0.432 0.000 0.898 137 L HN 0.212 nan 8.230 nan 0.000 0.433 138 L N -1.287 119.918 121.223 -0.030 0.000 2.083 138 L HA -0.205 4.135 4.340 0.000 0.000 0.209 138 L C 2.580 179.492 176.870 0.070 0.000 1.083 138 L CA 1.117 55.968 54.840 0.020 0.000 0.752 138 L CB -0.732 41.329 42.059 0.003 0.000 0.899 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 A N -0.033 122.827 122.820 0.067 0.000 1.933 139 A HA -0.208 4.112 4.320 0.000 0.000 0.218 139 A C 2.470 180.139 177.584 0.141 0.000 1.175 139 A CA 1.905 53.998 52.037 0.092 0.000 0.628 139 A CB -0.596 18.453 19.000 0.081 0.000 0.814 139 A HN 0.525 nan 8.150 nan 0.000 0.444 140 S N -0.826 114.980 115.700 0.176 0.000 2.522 140 S HA 0.136 4.606 4.470 0.000 0.000 0.227 140 S C 1.820 176.618 174.600 0.331 0.000 0.986 140 S CA 0.960 59.316 58.200 0.260 0.000 0.929 140 S CB -0.546 62.904 63.200 0.415 0.000 0.769 140 S HN 0.586 nan 8.310 nan 0.000 0.529 141 G N 1.421 110.392 108.800 0.284 0.000 2.403 141 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 141 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 141 G C 1.339 176.445 174.900 0.343 0.000 1.154 141 G CA 0.818 46.134 45.100 0.360 0.000 0.784 141 G HN 0.457 nan 8.290 nan 0.000 0.538 142 V N 1.912 121.970 119.914 0.239 0.000 2.323 142 V HA -0.170 3.950 4.120 0.000 0.000 0.244 142 V C 3.266 179.521 176.094 0.268 0.000 1.041 142 V CA 2.303 64.733 62.300 0.217 0.000 1.025 142 V CB -0.413 31.497 31.823 0.145 0.000 0.656 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N 0.060 115.913 115.700 0.255 0.000 2.382 143 S HA -0.171 4.299 4.470 0.000 0.000 0.228 143 S C 2.035 176.767 174.600 0.220 0.000 1.027 143 S CA 1.677 60.060 58.200 0.305 0.000 0.991 143 S CB -0.689 62.646 63.200 0.226 0.000 0.823 143 S HN 0.532 nan 8.310 nan 0.000 0.469 144 I N 1.727 122.391 120.570 0.156 0.000 2.493 144 I HA -0.156 4.014 4.170 0.000 0.000 0.254 144 I C 2.069 178.333 176.117 0.244 0.000 1.160 144 I CA 1.286 62.641 61.300 0.092 0.000 1.445 144 I CB -0.352 37.603 38.000 -0.075 0.000 1.086 144 I HN 0.301 nan 8.210 nan 0.000 0.433 145 T N -0.063 114.693 114.554 0.338 0.000 2.821 145 T HA -0.217 4.133 4.350 0.000 0.000 0.267 145 T C 1.267 176.294 174.700 0.544 0.000 1.046 145 T CA 1.383 63.754 62.100 0.452 0.000 1.139 145 T CB -0.397 68.716 68.868 0.409 0.000 0.871 145 T HN 0.642 nan 8.240 nan 0.000 0.454 146 W N 2.670 124.106 121.300 0.227 0.000 2.388 146 W HA 0.111 4.771 4.660 0.000 0.000 0.294 146 W C 2.383 179.009 176.519 0.178 0.000 1.212 146 W CA 0.403 57.847 57.345 0.165 0.000 1.271 146 W CB -1.016 28.487 29.460 0.072 0.000 1.126 146 W HN 0.236 nan 8.180 nan 0.000 0.535 147 A N -0.046 122.753 122.820 -0.034 0.000 1.865 147 A HA -0.307 4.013 4.320 0.000 0.000 0.217 147 A C 2.013 179.549 177.584 -0.081 0.000 1.191 147 A CA 2.257 54.166 52.037 -0.214 0.000 0.623 147 A CB -1.622 17.336 19.000 -0.071 0.000 0.826 147 A HN 0.501 nan 8.150 nan 0.000 0.444 148 H N -0.564 118.546 119.070 0.067 0.000 2.319 148 H HA -0.200 4.356 4.556 0.000 0.000 0.297 148 H C 1.920 177.170 175.328 -0.129 0.000 1.097 148 H CA 2.429 58.486 56.048 0.014 0.000 1.285 148 H CB -0.511 29.386 29.762 0.224 0.000 1.368 148 H HN 0.708 nan 8.280 nan 0.000 0.495 149 H N -1.132 117.945 119.070 0.012 0.000 2.389 149 H HA -0.001 4.555 4.556 0.000 0.000 0.299 149 H C 2.543 177.856 175.328 -0.025 0.000 1.081 149 H CA 1.414 57.443 56.048 -0.030 0.000 1.345 149 H CB 0.063 29.892 29.762 0.112 0.000 1.393 149 H HN 0.221 nan 8.280 nan 0.000 0.520 150 S N 0.234 116.005 115.700 0.117 0.000 2.368 150 S HA -0.138 4.332 4.470 0.000 0.000 0.225 150 S C 2.085 176.636 174.600 -0.083 0.000 1.030 150 S CA 1.069 59.304 58.200 0.059 0.000 0.999 150 S CB -0.312 62.880 63.200 -0.014 0.000 0.844 150 S HN 0.214 nan 8.310 nan 0.000 0.459 151 L N 1.776 122.859 121.223 -0.233 0.000 2.017 151 L HA 0.024 4.364 4.340 0.000 0.000 0.208 151 L C 2.106 178.840 176.870 -0.226 0.000 1.073 151 L CA 1.809 56.450 54.840 -0.332 0.000 0.745 151 L CB -0.613 41.049 42.059 -0.661 0.000 0.894 151 L HN 0.308 nan 8.230 nan 0.000 0.432 152 M N -1.202 118.254 119.600 -0.240 0.000 2.374 152 M HA -0.149 4.331 4.480 0.000 0.000 0.264 152 M C 1.451 177.731 176.300 -0.034 0.000 1.067 152 M CA 1.343 56.573 55.300 -0.117 0.000 1.103 152 M CB -0.306 32.173 32.600 -0.203 0.000 1.402 152 M HN 0.292 nan 8.290 nan 0.000 0.444 153 E N -0.097 120.091 120.200 -0.021 0.000 2.479 153 E HA 0.139 4.489 4.350 0.000 0.000 0.193 153 E C 1.034 177.643 176.600 0.014 0.000 1.049 153 E CA 0.213 56.626 56.400 0.022 0.000 0.870 153 E CB 0.292 30.029 29.700 0.062 0.000 0.944 153 E HN 0.634 nan 8.360 nan 0.000 0.492 154 G N 2.596 111.390 108.800 -0.010 0.000 2.143 154 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 154 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 154 G C -0.147 174.737 174.900 -0.026 0.000 0.991 154 G CA 0.288 45.382 45.100 -0.009 0.000 0.689 154 G HN 0.282 nan 8.290 nan 0.000 0.522 155 D N 0.090 120.469 120.400 -0.036 0.000 2.468 155 D HA 0.289 4.929 4.640 0.000 0.000 0.218 155 D C 1.566 177.799 176.300 -0.111 0.000 1.155 155 D CA -0.558 53.407 54.000 -0.058 0.000 0.924 155 D CB 0.323 41.129 40.800 0.011 0.000 1.029 155 D HN 0.415 nan 8.370 nan 0.000 0.515 156 R N 3.813 124.234 120.500 -0.133 0.000 2.081 156 R HA -0.144 4.196 4.340 0.000 0.000 0.235 156 R C 1.825 178.005 176.300 -0.199 0.000 1.131 156 R CA 1.183 57.170 56.100 -0.187 0.000 0.960 156 R CB 0.136 30.321 30.300 -0.191 0.000 0.856 156 R HN 0.255 nan 8.270 nan 0.000 0.436 157 K N -0.474 119.813 120.400 -0.188 0.000 2.026 157 K HA -0.182 4.138 4.320 0.000 0.000 0.208 157 K C 1.787 178.350 176.600 -0.062 0.000 1.048 157 K CA 1.882 58.074 56.287 -0.158 0.000 0.929 157 K CB -0.156 32.229 32.500 -0.192 0.000 0.713 157 K HN 0.487 nan 8.250 nan 0.000 0.439 158 H N -0.612 118.421 119.070 -0.062 0.000 2.428 158 H HA -0.052 4.504 4.556 0.000 0.000 0.296 158 H C 2.151 177.257 175.328 -0.371 0.000 1.062 158 H CA 0.881 56.879 56.048 -0.083 0.000 1.350 158 H CB 0.153 30.017 29.762 0.169 0.000 1.403 158 H HN 0.182 nan 8.280 nan 0.000 0.533 159 M N 0.721 120.203 119.600 -0.197 0.000 2.117 159 M HA -0.151 4.329 4.480 0.000 0.000 0.262 159 M C 1.739 177.867 176.300 -0.286 0.000 1.065 159 M CA 1.271 56.374 55.300 -0.328 0.000 1.114 159 M CB -0.258 32.148 32.600 -0.323 0.000 1.361 159 M HN 0.267 nan 8.290 nan 0.000 0.408 160 L N 0.506 121.603 121.223 -0.209 0.000 2.093 160 L HA -0.175 4.165 4.340 0.000 0.000 0.208 160 L C 2.506 179.412 176.870 0.060 0.000 1.085 160 L CA 1.740 56.522 54.840 -0.096 0.000 0.755 160 L CB -1.489 40.458 42.059 -0.187 0.000 0.904 160 L HN 0.488 nan 8.230 nan 0.000 0.435 161 Q N -0.863 118.904 119.800 -0.054 0.000 2.016 161 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 161 Q C 2.199 178.107 176.000 -0.154 0.000 0.978 161 Q CA 1.885 57.679 55.803 -0.015 0.000 0.833 161 Q CB 0.010 28.777 28.738 0.049 0.000 0.895 161 Q HN 0.460 nan 8.270 nan 0.000 0.427 162 A N 0.962 123.395 122.820 -0.645 0.000 1.933 162 A HA -0.170 4.150 4.320 0.000 0.000 0.218 162 A C 2.051 179.457 177.584 -0.297 0.000 1.175 162 A CA 1.077 52.627 52.037 -0.813 0.000 0.628 162 A CB -0.785 17.339 19.000 -1.460 0.000 0.814 162 A HN 0.537 nan 8.150 nan 0.000 0.444 163 L N -1.854 119.257 121.223 -0.187 0.000 2.093 163 L HA -0.124 4.216 4.340 0.000 0.000 0.208 163 L C 2.412 179.228 176.870 -0.091 0.000 1.085 163 L CA 1.691 56.493 54.840 -0.064 0.000 0.755 163 L CB -0.354 41.765 42.059 0.100 0.000 0.904 163 L HN 0.528 nan 8.230 nan 0.000 0.435 164 F N 0.766 120.613 119.950 -0.171 0.000 2.102 164 F HA -0.239 4.288 4.527 0.000 0.000 0.298 164 F C 2.219 177.889 175.800 -0.217 0.000 1.105 164 F CA 1.582 59.404 58.000 -0.295 0.000 1.239 164 F CB -0.238 38.636 39.000 -0.210 0.000 0.991 164 F HN -0.053 nan 8.300 nan 0.000 0.474 165 I N -0.339 120.102 120.570 -0.216 0.000 2.163 165 I HA -0.344 3.826 4.170 0.000 0.000 0.243 165 I C 2.248 178.220 176.117 -0.242 0.000 1.085 165 I CA 1.834 63.005 61.300 -0.216 0.000 1.347 165 I CB -0.862 37.155 38.000 0.028 0.000 1.044 165 I HN 0.148 nan 8.210 nan 0.000 0.408 166 T N 1.197 115.624 114.554 -0.212 0.000 2.684 166 T HA -0.166 4.184 4.350 0.000 0.000 0.267 166 T C 1.899 176.389 174.700 -0.350 0.000 1.036 166 T CA 1.490 63.447 62.100 -0.237 0.000 1.148 166 T CB -0.279 68.396 68.868 -0.322 0.000 0.863 166 T HN 0.253 nan 8.240 nan 0.000 0.436 167 I N 1.607 121.911 120.570 -0.442 0.000 2.179 167 I HA -0.193 3.977 4.170 0.000 0.000 0.242 167 I C 3.044 178.942 176.117 -0.366 0.000 1.088 167 I CA 1.712 62.743 61.300 -0.449 0.000 1.357 167 I CB -0.847 36.862 38.000 -0.484 0.000 1.051 167 I HN 0.414 nan 8.210 nan 0.000 0.409 168 T N -0.110 114.143 114.554 -0.502 0.000 2.833 168 T HA -0.136 4.214 4.350 0.000 0.000 0.269 168 T C 1.885 176.506 174.700 -0.131 0.000 1.054 168 T CA 1.010 62.885 62.100 -0.375 0.000 1.135 168 T CB -0.606 67.944 68.868 -0.530 0.000 0.869 168 T HN 0.271 nan 8.240 nan 0.000 0.466 169 L N 0.713 121.885 121.223 -0.085 0.000 2.093 169 L HA 0.119 4.459 4.340 0.000 0.000 0.208 169 L C 3.166 180.151 176.870 0.191 0.000 1.085 169 L CA 1.365 56.267 54.840 0.103 0.000 0.755 169 L CB -0.932 41.188 42.059 0.101 0.000 0.904 169 L HN 0.511 nan 8.230 nan 0.000 0.435 170 G N -0.836 108.054 108.800 0.149 0.000 2.403 170 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 170 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 170 G C 1.599 176.623 174.900 0.207 0.000 1.154 170 G CA 0.598 45.869 45.100 0.285 0.000 0.784 170 G HN 0.158 nan 8.290 nan 0.000 0.538 171 V N 0.011 119.986 119.914 0.101 0.000 2.343 171 V HA -0.188 3.932 4.120 0.000 0.000 0.247 171 V C 2.294 178.485 176.094 0.161 0.000 1.051 171 V CA 1.661 64.017 62.300 0.093 0.000 1.036 171 V CB -0.654 31.175 31.823 0.010 0.000 0.654 171 V HN 0.460 nan 8.190 nan 0.000 0.451 172 Y N 0.450 120.757 120.300 0.012 0.000 2.151 172 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 172 Y C 2.252 178.168 175.900 0.027 0.000 1.166 172 Y CA 1.706 59.808 58.100 0.004 0.000 1.163 172 Y CB -0.776 37.678 38.460 -0.010 0.000 0.974 172 Y HN 0.326 nan 8.280 nan 0.000 0.511 173 F N 0.393 120.266 119.950 -0.128 0.000 2.134 173 F HA -0.191 4.336 4.527 0.000 0.000 0.299 173 F C 2.234 177.902 175.800 -0.220 0.000 1.097 173 F CA 2.330 60.160 58.000 -0.284 0.000 1.264 173 F CB -0.802 38.045 39.000 -0.255 0.000 1.001 173 F HN -0.033 nan 8.300 nan 0.000 0.479 174 T N 1.775 116.433 114.554 0.173 0.000 2.708 174 T HA -0.185 4.165 4.350 0.000 0.000 0.266 174 T C 2.144 176.792 174.700 -0.086 0.000 1.037 174 T CA 1.886 64.028 62.100 0.070 0.000 1.146 174 T CB -0.546 68.396 68.868 0.123 0.000 0.865 174 T HN 0.250 nan 8.240 nan 0.000 0.435 175 L N 0.341 121.533 121.223 -0.052 0.000 2.017 175 L HA -0.065 4.275 4.340 0.000 0.000 0.208 175 L C 2.555 179.342 176.870 -0.138 0.000 1.073 175 L CA 1.213 56.020 54.840 -0.055 0.000 0.745 175 L CB -0.704 41.369 42.059 0.023 0.000 0.894 175 L HN 0.240 nan 8.230 nan 0.000 0.432 176 L N -0.611 120.455 121.223 -0.261 0.000 2.042 176 L HA -0.257 4.083 4.340 0.000 0.000 0.210 176 L C 2.732 179.407 176.870 -0.324 0.000 1.076 176 L CA 1.189 55.833 54.840 -0.327 0.000 0.749 176 L CB -0.429 41.312 42.059 -0.531 0.000 0.893 176 L HN 0.292 nan 8.230 nan 0.000 0.432 177 Q N -0.053 119.450 119.800 -0.496 0.000 2.119 177 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 177 Q C 2.177 177.969 176.000 -0.346 0.000 0.972 177 Q CA 1.896 57.407 55.803 -0.486 0.000 0.847 177 Q CB -0.230 28.095 28.738 -0.689 0.000 0.903 177 Q HN 0.450 nan 8.270 nan 0.000 0.433 178 A N -0.356 122.314 122.820 -0.251 0.000 1.902 178 A HA -0.190 4.130 4.320 0.000 0.000 0.217 178 A C 2.258 179.871 177.584 0.048 0.000 1.181 178 A CA 2.015 53.985 52.037 -0.112 0.000 0.623 178 A CB -1.173 17.793 19.000 -0.056 0.000 0.818 178 A HN 0.520 nan 8.150 nan 0.000 0.443 179 S N -0.419 115.293 115.700 0.020 0.000 2.356 179 S HA -0.211 4.259 4.470 0.000 0.000 0.223 179 S C 1.848 176.553 174.600 0.174 0.000 1.032 179 S CA 1.655 59.913 58.200 0.097 0.000 1.005 179 S CB -0.444 62.778 63.200 0.037 0.000 0.867 179 S HN 0.526 nan 8.310 nan 0.000 0.449 180 E N 0.153 120.435 120.200 0.137 0.000 2.085 180 E HA -0.108 4.242 4.350 0.000 0.000 0.194 180 E C 1.917 178.739 176.600 0.369 0.000 0.994 180 E CA 1.137 57.670 56.400 0.221 0.000 0.801 180 E CB -0.564 29.277 29.700 0.236 0.000 0.743 180 E HN 0.664 nan 8.360 nan 0.000 0.453 181 Y N -0.109 120.325 120.300 0.224 0.000 2.128 181 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 181 Y C 2.324 178.331 175.900 0.178 0.000 1.154 181 Y CA 0.847 59.131 58.100 0.307 0.000 1.149 181 Y CB -1.092 37.562 38.460 0.323 0.000 0.976 181 Y HN 0.168 nan 8.280 nan 0.000 0.505 182 Y N 1.156 121.586 120.300 0.217 0.000 2.181 182 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 182 Y C 2.136 178.056 175.900 0.034 0.000 1.146 182 Y CA 1.776 59.930 58.100 0.089 0.000 1.164 182 Y CB -0.129 38.373 38.460 0.070 0.000 0.982 182 Y HN 0.041 nan 8.280 nan 0.000 0.515 183 E N 0.645 120.849 120.200 0.007 0.000 2.274 183 E HA 0.049 4.399 4.350 0.000 0.000 0.194 183 E C 0.823 177.337 176.600 -0.143 0.000 0.996 183 E CA 0.691 57.040 56.400 -0.086 0.000 0.840 183 E CB -0.623 29.099 29.700 0.036 0.000 0.772 183 E HN 0.376 nan 8.360 nan 0.000 0.491 184 A N 3.374 126.100 122.820 -0.156 0.000 2.520 184 A HA 0.089 4.409 4.320 0.000 0.000 0.245 184 A C -1.158 176.177 177.584 -0.415 0.000 1.072 184 A CA -0.750 51.066 52.037 -0.368 0.000 0.761 184 A CB 0.100 18.741 19.000 -0.599 0.000 1.004 184 A HN -0.049 nan 8.150 nan 0.000 0.499 185 P HA 0.075 nan 4.420 nan 0.000 0.245 185 P C -0.333 176.933 177.300 -0.057 0.000 1.212 185 P CA 0.599 63.609 63.100 -0.149 0.000 0.774 185 P CB -0.293 31.394 31.700 -0.022 0.000 0.999 186 F N -0.939 119.004 119.950 -0.011 0.000 2.611 186 F HA 0.784 5.311 4.527 0.000 0.000 0.324 186 F C 0.107 175.947 175.800 0.066 0.000 1.061 186 F CA -1.134 56.873 58.000 0.011 0.000 0.954 186 F CB 0.840 39.840 39.000 0.000 0.000 1.301 186 F HN -0.270 nan 8.300 nan 0.000 0.482 187 T N -1.753 112.929 114.554 0.213 0.000 2.831 187 T HA 0.409 4.759 4.350 0.000 0.000 0.287 187 T C 0.506 175.266 174.700 0.101 0.000 1.070 187 T CA -0.619 61.449 62.100 -0.053 0.000 1.010 187 T CB 1.506 70.283 68.868 -0.151 0.000 1.264 187 T HN 0.961 nan 8.240 nan 0.000 0.532 188 I N 1.063 121.517 120.570 -0.193 0.000 2.454 188 I HA -0.109 4.061 4.170 0.000 0.000 0.254 188 I C 2.052 178.215 176.117 0.077 0.000 1.156 188 I CA 1.633 62.957 61.300 0.041 0.000 1.433 188 I CB -0.079 37.862 38.000 -0.098 0.000 1.082 188 I HN 0.813 nan 8.210 nan 0.000 0.432 189 S N -1.151 114.558 115.700 0.015 0.000 2.631 189 S HA 0.048 4.518 4.470 0.000 0.000 0.217 189 S C 0.532 175.163 174.600 0.051 0.000 0.958 189 S CA -0.217 57.995 58.200 0.019 0.000 0.920 189 S CB -0.356 62.831 63.200 -0.022 0.000 0.776 189 S HN 0.307 nan 8.310 nan 0.000 0.517 190 D N 2.927 123.390 120.400 0.105 0.000 2.845 190 D HA 0.458 5.098 4.640 0.000 0.000 0.235 190 D C 1.252 177.611 176.300 0.100 0.000 1.158 190 D CA 0.691 54.751 54.000 0.101 0.000 0.990 190 D CB -0.090 40.797 40.800 0.144 0.000 1.094 190 D HN 0.533 nan 8.370 nan 0.000 0.486 191 G N -0.200 108.648 108.800 0.080 0.000 2.697 191 G HA2 -0.320 3.640 3.960 0.000 0.000 0.240 191 G HA3 -0.320 3.640 3.960 0.000 0.000 0.240 191 G C 1.067 176.052 174.900 0.142 0.000 1.346 191 G CA -0.248 44.904 45.100 0.086 0.000 0.887 191 G HN 0.329 nan 8.290 nan 0.000 0.569 192 V N -0.083 119.930 119.914 0.165 0.000 2.594 192 V HA -0.098 4.022 4.120 0.000 0.000 0.253 192 V C 2.200 178.485 176.094 0.318 0.000 1.069 192 V CA 3.079 65.522 62.300 0.238 0.000 1.082 192 V CB -0.835 31.154 31.823 0.277 0.000 0.680 192 V HN 0.767 nan 8.190 nan 0.000 0.469 193 Y N 1.286 121.656 120.300 0.118 0.000 2.163 193 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 193 Y C 2.297 178.250 175.900 0.088 0.000 1.136 193 Y CA 2.074 60.202 58.100 0.046 0.000 1.147 193 Y CB -0.762 37.444 38.460 -0.423 0.000 0.987 193 Y HN 0.243 nan 8.280 nan 0.000 0.509 194 G N -1.383 107.593 108.800 0.293 0.000 2.448 194 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 194 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 194 G C 1.762 176.903 174.900 0.402 0.000 1.135 194 G CA 0.865 46.215 45.100 0.418 0.000 0.784 194 G HN 0.427 nan 8.290 nan 0.000 0.543 195 S N 0.374 116.234 115.700 0.266 0.000 2.343 195 S HA -0.121 4.349 4.470 0.000 0.000 0.219 195 S C 2.551 177.272 174.600 0.201 0.000 1.033 195 S CA 1.712 60.045 58.200 0.222 0.000 1.014 195 S CB -0.622 62.684 63.200 0.176 0.000 0.915 195 S HN 0.394 nan 8.310 nan 0.000 0.435 196 T N 1.727 116.391 114.554 0.183 0.000 2.665 196 T HA -0.126 4.224 4.350 0.000 0.000 0.268 196 T C 1.456 176.167 174.700 0.019 0.000 1.035 196 T CA 1.573 63.759 62.100 0.144 0.000 1.151 196 T CB -0.472 68.547 68.868 0.251 0.000 0.862 196 T HN 0.374 nan 8.240 nan 0.000 0.438 197 F N 0.584 120.410 119.950 -0.206 0.000 2.102 197 F HA -0.020 4.507 4.527 0.000 0.000 0.298 197 F C 1.673 177.255 175.800 -0.364 0.000 1.105 197 F CA 1.281 59.034 58.000 -0.412 0.000 1.239 197 F CB -0.336 38.294 39.000 -0.617 0.000 0.991 197 F HN 0.132 nan 8.300 nan 0.000 0.474 198 F N -0.377 119.703 119.950 0.216 0.000 2.335 198 F HA -0.034 4.493 4.527 0.000 0.000 0.296 198 F C 2.386 178.179 175.800 -0.012 0.000 1.091 198 F CA 1.232 59.280 58.000 0.080 0.000 1.399 198 F CB -0.921 38.099 39.000 0.033 0.000 1.067 198 F HN -0.021 nan 8.300 nan 0.000 0.520 199 V N -1.749 118.220 119.914 0.092 0.000 2.488 199 V HA 0.019 4.139 4.120 0.000 0.000 0.246 199 V C 2.274 178.265 176.094 -0.172 0.000 1.046 199 V CA 1.358 63.625 62.300 -0.055 0.000 1.053 199 V CB -1.267 30.525 31.823 -0.053 0.000 0.679 199 V HN 0.131 nan 8.190 nan 0.000 0.458 200 A N 1.976 124.650 122.820 -0.244 0.000 1.858 200 A HA -0.177 4.143 4.320 0.000 0.000 0.216 200 A C 2.555 180.150 177.584 0.018 0.000 1.190 200 A CA 3.087 54.982 52.037 -0.236 0.000 0.617 200 A CB -1.483 17.311 19.000 -0.345 0.000 0.827 200 A HN 0.822 nan 8.150 nan 0.000 0.443 201 T N -2.955 111.557 114.554 -0.070 0.000 2.995 201 T HA 0.120 4.470 4.350 0.000 0.000 0.269 201 T C 1.800 176.731 174.700 0.385 0.000 1.091 201 T CA 1.449 63.638 62.100 0.147 0.000 1.128 201 T CB -0.543 68.325 68.868 0.000 0.000 0.891 201 T HN 0.403 nan 8.240 nan 0.000 0.492 202 G N 0.337 109.334 108.800 0.329 0.000 2.404 202 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 202 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 202 G C 1.174 176.233 174.900 0.266 0.000 1.174 202 G CA 0.298 45.608 45.100 0.350 0.000 0.780 202 G HN 0.460 nan 8.290 nan 0.000 0.537 203 F N 0.475 120.571 119.950 0.243 0.000 2.186 203 F HA 0.003 4.530 4.527 0.000 0.000 0.299 203 F C 2.474 178.624 175.800 0.584 0.000 1.090 203 F CA 1.323 59.519 58.000 0.327 0.000 1.307 203 F CB -0.405 38.612 39.000 0.028 0.000 1.019 203 F HN 0.264 nan 8.300 nan 0.000 0.489 204 H N -0.258 119.212 119.070 0.667 0.000 2.353 204 H HA -0.089 4.467 4.556 0.000 0.000 0.300 204 H C 2.358 177.930 175.328 0.407 0.000 1.090 204 H CA 1.538 57.872 56.048 0.476 0.000 1.327 204 H CB -0.570 29.360 29.762 0.279 0.000 1.383 204 H HN 0.317 nan 8.280 nan 0.000 0.508 205 G N 1.440 110.530 108.800 0.484 0.000 2.442 205 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 205 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 205 G C 1.855 176.912 174.900 0.261 0.000 1.141 205 G CA 0.823 46.131 45.100 0.346 0.000 0.763 205 G HN 0.445 nan 8.290 nan 0.000 0.554 206 L N -0.121 121.306 121.223 0.341 0.000 2.093 206 L HA 0.033 4.373 4.340 0.000 0.000 0.208 206 L C 2.520 179.580 176.870 0.317 0.000 1.085 206 L CA 1.932 56.961 54.840 0.315 0.000 0.755 206 L CB -0.552 41.722 42.059 0.358 0.000 0.904 206 L HN 0.265 nan 8.230 nan 0.000 0.435 207 H N -1.634 117.602 119.070 0.277 0.000 2.457 207 H HA -0.011 4.545 4.556 0.000 0.000 0.294 207 H C 2.201 177.613 175.328 0.141 0.000 1.064 207 H CA 1.432 57.647 56.048 0.279 0.000 1.330 207 H CB -0.253 29.664 29.762 0.259 0.000 1.395 207 H HN 0.201 nan 8.280 nan 0.000 0.541 208 V N 0.368 120.308 119.914 0.043 0.000 2.515 208 V HA -0.177 3.943 4.120 0.000 0.000 0.250 208 V C 2.187 178.410 176.094 0.216 0.000 1.058 208 V CA 1.413 63.703 62.300 -0.017 0.000 1.064 208 V CB -0.352 31.344 31.823 -0.212 0.000 0.675 208 V HN 0.405 nan 8.190 nan 0.000 0.461 209 I N -0.598 120.089 120.570 0.195 0.000 2.333 209 I HA -0.171 3.999 4.170 0.000 0.000 0.246 209 I C 2.242 178.475 176.117 0.193 0.000 1.106 209 I CA 1.473 62.880 61.300 0.180 0.000 1.411 209 I CB -0.218 37.867 38.000 0.143 0.000 1.082 209 I HN 0.220 nan 8.210 nan 0.000 0.420 210 I N 0.917 121.618 120.570 0.218 0.000 2.226 210 I HA -0.214 3.956 4.170 0.000 0.000 0.245 210 I C 2.671 178.965 176.117 0.294 0.000 1.100 210 I CA 1.694 63.114 61.300 0.199 0.000 1.374 210 I CB -0.832 37.277 38.000 0.182 0.000 1.057 210 I HN 0.257 nan 8.210 nan 0.000 0.413 211 G N -0.131 108.982 108.800 0.521 0.000 2.422 211 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 211 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 211 G C 1.761 176.863 174.900 0.336 0.000 1.146 211 G CA 0.921 46.414 45.100 0.656 0.000 0.769 211 G HN 0.349 nan 8.290 nan 0.000 0.547 212 S N 0.179 116.037 115.700 0.262 0.000 2.355 212 S HA -0.160 4.310 4.470 0.000 0.000 0.222 212 S C 2.676 177.289 174.600 0.022 0.000 1.031 212 S CA 1.947 60.158 58.200 0.018 0.000 0.993 212 S CB -0.568 62.669 63.200 0.062 0.000 0.859 212 S HN 0.686 nan 8.310 nan 0.000 0.453 213 T N 0.581 115.192 114.554 0.094 0.000 2.867 213 T HA -0.067 4.283 4.350 0.000 0.000 0.268 213 T C 1.599 176.378 174.700 0.131 0.000 1.057 213 T CA 0.763 62.917 62.100 0.091 0.000 1.136 213 T CB -0.478 68.438 68.868 0.079 0.000 0.874 213 T HN 0.239 nan 8.240 nan 0.000 0.466 214 F N 2.068 121.967 119.950 -0.085 0.000 2.134 214 F HA 0.181 4.708 4.527 0.000 0.000 0.299 214 F C 1.936 177.661 175.800 -0.126 0.000 1.097 214 F CA 0.465 58.368 58.000 -0.162 0.000 1.264 214 F CB -0.890 37.980 39.000 -0.216 0.000 1.001 214 F HN 0.197 nan 8.300 nan 0.000 0.479 215 L N -0.550 120.654 121.223 -0.032 0.000 2.093 215 L HA -0.211 4.129 4.340 0.000 0.000 0.208 215 L C 2.558 179.414 176.870 -0.023 0.000 1.085 215 L CA 0.994 55.721 54.840 -0.188 0.000 0.755 215 L CB -0.585 41.235 42.059 -0.399 0.000 0.904 215 L HN 0.073 nan 8.230 nan 0.000 0.435 216 I N -0.844 119.740 120.570 0.023 0.000 2.226 216 I HA -0.260 3.910 4.170 0.000 0.000 0.245 216 I C 2.448 178.724 176.117 0.265 0.000 1.100 216 I CA 0.960 62.322 61.300 0.103 0.000 1.374 216 I CB -0.132 37.939 38.000 0.118 0.000 1.057 216 I HN 0.011 nan 8.210 nan 0.000 0.413 217 V N 0.252 120.314 119.914 0.246 0.000 2.295 217 V HA -0.341 3.779 4.120 0.000 0.000 0.246 217 V C 2.549 178.793 176.094 0.250 0.000 1.049 217 V CA 1.936 64.398 62.300 0.269 0.000 1.024 217 V CB -0.588 31.362 31.823 0.212 0.000 0.648 217 V HN 0.573 nan 8.190 nan 0.000 0.447 218 C N -0.730 118.710 119.300 0.233 0.000 2.422 218 C HA -0.159 4.301 4.460 0.000 0.000 0.279 218 C C 2.506 177.645 174.990 0.250 0.000 1.305 218 C CA 0.884 60.086 59.018 0.307 0.000 1.757 218 C CB -1.322 26.564 27.740 0.243 0.000 1.962 218 C HN 0.642 nan 8.230 nan 0.000 0.499 219 F N 0.977 120.918 119.950 -0.014 0.000 2.075 219 F HA -0.106 4.421 4.527 0.000 0.000 0.297 219 F C 1.992 177.631 175.800 -0.269 0.000 1.113 219 F CA 1.725 59.612 58.000 -0.189 0.000 1.218 219 F CB -0.630 38.164 39.000 -0.343 0.000 0.984 219 F HN 0.158 nan 8.300 nan 0.000 0.472 220 F N 0.636 120.600 119.950 0.023 0.000 2.171 220 F HA -0.116 4.411 4.527 0.000 0.000 0.300 220 F C 2.552 178.150 175.800 -0.336 0.000 1.090 220 F CA 1.512 59.431 58.000 -0.135 0.000 1.293 220 F CB -0.848 38.153 39.000 0.002 0.000 1.013 220 F HN -0.146 nan 8.300 nan 0.000 0.486 221 R N -0.281 120.088 120.500 -0.218 0.000 2.120 221 R HA -0.220 4.120 4.340 0.000 0.000 0.234 221 R C 2.124 177.965 176.300 -0.764 0.000 1.123 221 R CA 1.502 57.189 56.100 -0.687 0.000 0.975 221 R CB -0.437 29.489 30.300 -0.624 0.000 0.866 221 R HN 0.272 nan 8.270 nan 0.000 0.446 222 Q N 1.054 120.551 119.800 -0.505 0.000 2.083 222 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 222 Q C 1.933 177.591 176.000 -0.571 0.000 0.969 222 Q CA 1.205 56.746 55.803 -0.436 0.000 0.838 222 Q CB -0.180 28.403 28.738 -0.258 0.000 0.900 222 Q HN 0.305 nan 8.270 nan 0.000 0.436 223 L N 0.341 121.211 121.223 -0.588 0.000 2.079 223 L HA -0.176 4.164 4.340 0.000 0.000 0.210 223 L C 1.380 178.033 176.870 -0.362 0.000 1.081 223 L CA 1.452 55.983 54.840 -0.515 0.000 0.752 223 L CB -0.239 41.599 42.059 -0.368 0.000 0.896 223 L HN 0.242 nan 8.230 nan 0.000 0.433 224 K N -0.455 119.798 120.400 -0.245 0.000 2.520 224 K HA 0.071 4.391 4.320 0.000 0.000 0.205 224 K C -0.154 176.636 176.600 0.318 0.000 1.035 224 K CA -0.155 56.174 56.287 0.070 0.000 1.188 224 K CB 0.172 32.675 32.500 0.004 0.000 0.894 224 K HN 0.069 nan 8.250 nan 0.000 0.497 225 F N -0.221 119.678 119.950 -0.085 0.000 3.048 225 F HA -0.270 4.257 4.527 0.000 0.000 0.287 225 F C 1.143 176.961 175.800 0.029 0.000 0.796 225 F CA 0.616 58.602 58.000 -0.024 0.000 1.111 225 F CB -2.395 36.612 39.000 0.011 0.000 1.320 225 F HN 0.338 nan 8.300 nan 0.000 0.430 226 H N -1.331 117.629 119.070 -0.183 0.000 2.422 226 H HA -0.008 4.548 4.556 0.000 0.000 0.298 226 H C 0.902 176.080 175.328 -0.251 0.000 1.098 226 H CA 1.409 57.282 56.048 -0.293 0.000 1.315 226 H CB -0.173 29.256 29.762 -0.554 0.000 1.382 226 H HN 0.188 nan 8.280 nan 0.000 0.523 227 F N 0.759 120.784 119.950 0.125 0.000 2.396 227 F HA 0.304 4.831 4.527 0.000 0.000 0.343 227 F C 1.183 177.040 175.800 0.094 0.000 1.104 227 F CA -1.081 56.975 58.000 0.093 0.000 1.161 227 F CB 0.754 39.760 39.000 0.009 0.000 1.146 227 F HN -0.134 nan 8.300 nan 0.000 0.522 228 T N -2.261 112.506 114.554 0.355 0.000 2.952 228 T HA 0.322 4.672 4.350 0.000 0.000 0.286 228 T C 1.031 175.901 174.700 0.283 0.000 1.024 228 T CA -0.190 62.056 62.100 0.243 0.000 1.029 228 T CB 1.395 70.374 68.868 0.184 0.000 1.094 228 T HN 0.563 nan 8.240 nan 0.000 0.515 229 S N 0.877 116.689 115.700 0.186 0.000 2.493 229 S HA -0.124 4.346 4.470 0.000 0.000 0.243 229 S C 1.110 175.852 174.600 0.237 0.000 0.991 229 S CA 1.194 59.496 58.200 0.171 0.000 0.957 229 S CB -0.837 62.415 63.200 0.088 0.000 0.756 229 S HN 0.839 nan 8.310 nan 0.000 0.521 230 N N -0.774 118.031 118.700 0.175 0.000 2.257 230 N HA 0.164 4.904 4.740 0.000 0.000 0.200 230 N C -0.149 175.297 175.510 -0.107 0.000 1.163 230 N CA -0.124 52.950 53.050 0.040 0.000 0.891 230 N CB 0.453 38.967 38.487 0.045 0.000 1.067 230 N HN 0.506 nan 8.380 nan 0.000 0.497 231 H N 1.003 120.027 119.070 -0.078 0.000 2.762 231 H HA 0.208 4.764 4.556 0.000 0.000 0.310 231 H C -0.809 174.549 175.328 0.049 0.000 1.004 231 H CA -0.649 55.357 56.048 -0.070 0.000 1.267 231 H CB 0.188 29.984 29.762 0.056 0.000 1.437 231 H HN 0.226 nan 8.280 nan 0.000 0.498 232 H N 4.223 123.514 119.070 0.369 0.000 3.229 232 H HA -0.036 4.520 4.556 0.000 0.000 0.211 232 H C -0.221 175.181 175.328 0.124 0.000 1.364 232 H CA -0.414 55.764 56.048 0.217 0.000 1.270 232 H CB -1.001 28.624 29.762 -0.228 0.000 2.309 232 H HN 0.513 nan 8.280 nan 0.000 0.520 233 F N 3.028 123.084 119.950 0.176 0.000 2.161 233 F HA -0.030 4.497 4.527 0.000 0.000 0.300 233 F C 2.297 178.103 175.800 0.009 0.000 1.089 233 F CA 2.127 60.145 58.000 0.029 0.000 1.282 233 F CB -0.316 38.713 39.000 0.049 0.000 1.010 233 F HN 0.431 nan 8.300 nan 0.000 0.485 234 G N -0.551 108.282 108.800 0.055 0.000 2.469 234 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 234 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 234 G C 1.666 176.387 174.900 -0.299 0.000 1.136 234 G CA 0.992 46.096 45.100 0.005 0.000 0.759 234 G HN 0.463 nan 8.290 nan 0.000 0.562 235 F N 1.189 120.831 119.950 -0.513 0.000 2.187 235 F HA 0.139 4.666 4.527 0.000 0.000 0.295 235 F C 2.644 177.991 175.800 -0.755 0.000 1.091 235 F CA 1.509 59.092 58.000 -0.695 0.000 1.308 235 F CB -0.070 38.398 39.000 -0.887 0.000 1.030 235 F HN 0.206 nan 8.300 nan 0.000 0.487 236 E N 0.306 120.074 120.200 -0.720 0.000 2.058 236 E HA -0.240 4.110 4.350 0.000 0.000 0.194 236 E C 2.361 178.036 176.600 -1.541 0.000 0.997 236 E CA 1.157 56.920 56.400 -1.061 0.000 0.801 236 E CB -0.457 28.743 29.700 -0.833 0.000 0.746 236 E HN 0.489 nan 8.360 nan 0.000 0.450 237 A N 1.202 123.130 122.820 -1.487 0.000 1.902 237 A HA -0.107 4.213 4.320 0.000 0.000 0.217 237 A C 2.456 179.624 177.584 -0.694 0.000 1.181 237 A CA 1.729 53.154 52.037 -1.021 0.000 0.623 237 A CB -1.155 17.373 19.000 -0.786 0.000 0.818 237 A HN 0.368 nan 8.150 nan 0.000 0.443 238 G N -0.464 107.615 108.800 -1.202 0.000 2.440 238 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 238 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 238 G C 1.712 176.168 174.900 -0.741 0.000 1.154 238 G CA 1.580 45.794 45.100 -1.476 0.000 0.767 238 G HN 0.813 nan 8.290 nan 0.000 0.552 239 A N -0.006 122.298 122.820 -0.859 0.000 1.897 239 A HA 0.062 4.382 4.320 0.000 0.000 0.215 239 A C 2.195 179.735 177.584 -0.072 0.000 1.181 239 A CA 1.458 53.147 52.037 -0.580 0.000 0.620 239 A CB -0.568 17.964 19.000 -0.780 0.000 0.821 239 A HN 0.429 nan 8.150 nan 0.000 0.443 240 W N -1.217 120.017 121.300 -0.110 0.000 2.358 240 W HA -0.135 4.525 4.660 0.000 0.000 0.303 240 W C 2.168 178.810 176.519 0.204 0.000 1.208 240 W CA 0.794 58.199 57.345 0.101 0.000 1.274 240 W CB -1.604 27.913 29.460 0.096 0.000 1.138 240 W HN 0.545 nan 8.180 nan 0.000 0.515 241 Y N -0.931 119.565 120.300 0.326 0.000 2.181 241 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 241 Y C 2.600 178.731 175.900 0.386 0.000 1.146 241 Y CA 2.061 60.394 58.100 0.388 0.000 1.164 241 Y CB -0.889 37.803 38.460 0.387 0.000 0.982 241 Y HN -0.021 nan 8.280 nan 0.000 0.515 242 W N 0.391 121.737 121.300 0.076 0.000 2.358 242 W HA -0.252 4.408 4.660 0.000 0.000 0.303 242 W C 1.819 178.276 176.519 -0.103 0.000 1.208 242 W CA 2.221 59.505 57.345 -0.102 0.000 1.274 242 W CB -0.505 28.786 29.460 -0.282 0.000 1.138 242 W HN 0.319 nan 8.180 nan 0.000 0.515 243 H N -1.374 117.775 119.070 0.132 0.000 2.423 243 H HA -0.193 4.363 4.556 0.000 0.000 0.297 243 H C 1.957 177.271 175.328 -0.022 0.000 1.075 243 H CA 1.881 57.942 56.048 0.022 0.000 1.342 243 H CB -0.607 29.223 29.762 0.114 0.000 1.395 243 H HN 0.121 nan 8.280 nan 0.000 0.530 244 F N 0.976 120.927 119.950 0.002 0.000 2.075 244 F HA -0.209 4.318 4.527 0.000 0.000 0.297 244 F C 2.085 177.765 175.800 -0.200 0.000 1.113 244 F CA 1.004 58.947 58.000 -0.095 0.000 1.218 244 F CB -0.842 38.083 39.000 -0.126 0.000 0.984 244 F HN -0.111 nan 8.300 nan 0.000 0.472 245 V N 0.961 120.509 119.914 -0.610 0.000 2.392 245 V HA -0.321 3.799 4.120 0.000 0.000 0.249 245 V C 2.322 178.123 176.094 -0.488 0.000 1.059 245 V CA 2.346 64.191 62.300 -0.758 0.000 1.051 245 V CB -0.826 30.560 31.823 -0.729 0.000 0.658 245 V HN 0.458 nan 8.190 nan 0.000 0.455 246 D N -0.091 120.028 120.400 -0.469 0.000 2.097 246 D HA -0.129 4.511 4.640 0.000 0.000 0.195 246 D C 2.105 178.349 176.300 -0.094 0.000 0.989 246 D CA 1.520 55.343 54.000 -0.295 0.000 0.827 246 D CB -0.106 40.555 40.800 -0.232 0.000 0.966 246 D HN 0.261 nan 8.370 nan 0.000 0.456 247 V N 0.277 120.135 119.914 -0.092 0.000 2.343 247 V HA -0.198 3.922 4.120 0.000 0.000 0.247 247 V C 2.808 178.930 176.094 0.047 0.000 1.051 247 V CA 1.161 63.468 62.300 0.012 0.000 1.036 247 V CB -0.387 31.472 31.823 0.060 0.000 0.654 247 V HN 0.094 nan 8.190 nan 0.000 0.451 248 V N -0.326 119.470 119.914 -0.197 0.000 2.332 248 V HA -0.319 3.801 4.120 0.000 0.000 0.248 248 V C 2.119 178.163 176.094 -0.082 0.000 1.055 248 V CA 2.491 64.650 62.300 -0.236 0.000 1.038 248 V CB -0.721 30.696 31.823 -0.677 0.000 0.651 248 V HN 0.821 nan 8.190 nan 0.000 0.450 249 W N 0.309 121.429 121.300 -0.300 0.000 2.358 249 W HA -0.182 4.478 4.660 0.000 0.000 0.303 249 W C 2.121 178.563 176.519 -0.129 0.000 1.208 249 W CA 1.583 58.683 57.345 -0.407 0.000 1.274 249 W CB -0.326 28.908 29.460 -0.378 0.000 1.138 249 W HN 0.238 nan 8.180 nan 0.000 0.515 250 L N -0.116 121.025 121.223 -0.136 0.000 2.081 250 L HA -0.285 4.055 4.340 0.000 0.000 0.212 250 L C 2.541 179.242 176.870 -0.282 0.000 1.080 250 L CA 1.704 56.403 54.840 -0.235 0.000 0.754 250 L CB -1.039 40.913 42.059 -0.178 0.000 0.893 250 L HN -0.107 nan 8.230 nan 0.000 0.433 251 F N -0.540 119.307 119.950 -0.171 0.000 2.206 251 F HA -0.162 4.365 4.527 0.000 0.000 0.298 251 F C 2.268 178.095 175.800 0.046 0.000 1.090 251 F CA 0.997 58.936 58.000 -0.101 0.000 1.323 251 F CB -0.333 38.476 39.000 -0.317 0.000 1.028 251 F HN -0.079 nan 8.300 nan 0.000 0.492 252 L N -1.423 119.857 121.223 0.094 0.000 1.994 252 L HA -0.278 4.062 4.340 0.000 0.000 0.208 252 L C 2.389 179.135 176.870 -0.206 0.000 1.071 252 L CA 1.611 56.369 54.840 -0.138 0.000 0.745 252 L CB -0.974 40.838 42.059 -0.411 0.000 0.892 252 L HN 0.131 nan 8.230 nan 0.000 0.431 253 Y N 0.584 120.481 120.300 -0.673 0.000 2.053 253 Y HA -0.309 4.241 4.550 0.000 0.000 0.277 253 Y C 2.455 178.325 175.900 -0.051 0.000 1.159 253 Y CA 2.086 59.877 58.100 -0.516 0.000 1.125 253 Y CB -0.485 37.517 38.460 -0.763 0.000 0.969 253 Y HN -0.157 nan 8.280 nan 0.000 0.492 254 V N -0.808 119.123 119.914 0.028 0.000 2.307 254 V HA -0.294 3.826 4.120 0.000 0.000 0.245 254 V C 2.328 178.572 176.094 0.251 0.000 1.045 254 V CA 2.040 64.469 62.300 0.215 0.000 1.024 254 V CB -0.897 31.033 31.823 0.179 0.000 0.651 254 V HN 0.408 nan 8.190 nan 0.000 0.449 255 S N 0.062 115.865 115.700 0.172 0.000 2.325 255 S HA -0.014 4.456 4.470 0.000 0.000 0.213 255 S C 1.900 176.478 174.600 -0.038 0.000 1.031 255 S CA 1.587 59.879 58.200 0.152 0.000 0.984 255 S CB -0.276 62.987 63.200 0.105 0.000 0.939 255 S HN 0.446 nan 8.310 nan 0.000 0.438 256 I N -0.266 120.047 120.570 -0.429 0.000 2.277 256 I HA -0.115 4.055 4.170 0.000 0.000 0.243 256 I C 2.102 178.140 176.117 -0.132 0.000 1.094 256 I CA 1.319 62.270 61.300 -0.581 0.000 1.393 256 I CB -0.334 37.147 38.000 -0.865 0.000 1.078 256 I HN 0.248 nan 8.210 nan 0.000 0.417 257 Y N -0.957 119.269 120.300 -0.123 0.000 2.286 257 Y HA -0.182 4.368 4.550 0.000 0.000 0.293 257 Y C 2.187 178.095 175.900 0.012 0.000 1.124 257 Y CA 1.203 59.276 58.100 -0.044 0.000 1.178 257 Y CB -0.280 38.056 38.460 -0.206 0.000 1.010 257 Y HN 0.208 nan 8.280 nan 0.000 0.536 258 W N -0.899 120.334 121.300 -0.111 0.000 2.681 258 W HA -0.066 4.594 4.660 0.000 0.000 0.311 258 W C 2.203 178.755 176.519 0.054 0.000 1.100 258 W CA 0.143 57.425 57.345 -0.105 0.000 1.504 258 W CB -1.531 27.801 29.460 -0.214 0.000 1.201 258 W HN 0.194 nan 8.180 nan 0.000 0.488 259 W N 1.446 122.831 121.300 0.142 0.000 2.338 259 W HA -0.085 4.575 4.660 0.000 0.000 0.304 259 W C 2.129 178.758 176.519 0.182 0.000 1.212 259 W CA 2.838 60.212 57.345 0.048 0.000 1.264 259 W CB -0.795 28.705 29.460 0.068 0.000 1.142 259 W HN 0.019 nan 8.180 nan 0.000 0.512 260 G N 0.313 109.414 108.800 0.500 0.000 3.155 260 G HA2 0.258 4.218 3.960 0.000 0.000 0.213 260 G HA3 0.258 4.218 3.960 0.000 0.000 0.213 260 G C -0.256 174.923 174.900 0.465 0.000 1.196 260 G CA 0.465 45.903 45.100 0.563 0.000 0.846 260 G HN 0.137 nan 8.290 nan 0.000 0.516 261 S N 0.000 115.814 115.700 0.190 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.283 58.200 0.138 0.000 1.107 261 S CB 0.000 63.314 63.200 0.190 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517