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 1occ_1_C 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 T N -1.436 113.145 114.554 0.046 0.000 13.275 2 T HA -0.264 4.086 4.350 -0.000 0.000 0.419 2 T C -0.032 174.724 174.700 0.092 0.000 1.444 2 T CA 2.007 64.144 62.100 0.062 0.000 2.363 2 T CB -1.337 67.570 68.868 0.064 0.000 2.804 2 T HN 1.007 nan 8.240 nan 0.000 0.610 3 H N 4.442 123.510 119.070 -0.004 0.000 2.488 3 H HA 0.568 5.124 4.556 -0.000 0.000 0.322 3 H C 0.135 175.440 175.328 -0.038 0.000 1.078 3 H CA -0.418 55.621 56.048 -0.016 0.000 1.260 3 H CB 0.736 30.489 29.762 -0.014 0.000 1.425 3 H HN 0.691 nan 8.280 nan 0.000 0.471 4 Q N 2.335 121.833 119.800 -0.503 0.000 2.340 4 Q HA 0.225 4.565 4.340 -0.000 0.000 0.249 4 Q C -0.224 175.418 176.000 -0.597 0.000 0.957 4 Q CA -0.055 55.448 55.803 -0.500 0.000 0.882 4 Q CB 0.930 29.311 28.738 -0.596 0.000 1.235 4 Q HN 0.732 nan 8.270 nan 0.000 0.439 5 T N -2.006 112.329 114.554 -0.365 0.000 3.296 5 T HA 0.162 4.512 4.350 -0.000 0.000 0.285 5 T C -0.120 174.508 174.700 -0.120 0.000 1.014 5 T CA -0.592 61.380 62.100 -0.213 0.000 0.920 5 T CB -0.430 68.396 68.868 -0.071 0.000 1.143 5 T HN 0.776 nan 8.240 nan 0.000 0.522 6 H N -1.414 117.634 119.070 -0.038 0.000 2.573 6 H HA 0.751 5.307 4.556 -0.000 0.000 0.351 6 H C 0.431 175.689 175.328 -0.116 0.000 1.163 6 H CA -1.008 55.027 56.048 -0.022 0.000 1.205 6 H CB 2.011 31.849 29.762 0.128 0.000 1.605 6 H HN 0.060 nan 8.280 nan 0.000 0.525 7 A N 2.525 125.271 122.820 -0.124 0.000 2.276 7 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 7 A C -0.346 177.094 177.584 -0.240 0.000 1.230 7 A CA -0.264 51.643 52.037 -0.218 0.000 0.844 7 A CB -0.931 17.915 19.000 -0.256 0.000 0.860 7 A HN 0.517 nan 8.150 nan 0.000 0.486 8 Y N -0.990 119.549 120.300 0.398 0.000 2.289 8 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 8 Y C 0.804 176.892 175.900 0.314 0.000 1.324 8 Y CA -0.552 57.717 58.100 0.281 0.000 1.478 8 Y CB 0.238 38.746 38.460 0.080 0.000 1.378 8 Y HN 0.353 nan 8.280 nan 0.000 0.558 9 H N 1.777 121.027 119.070 0.299 0.000 2.551 9 H HA 0.377 4.933 4.556 -0.000 0.000 0.321 9 H C -1.274 174.100 175.328 0.077 0.000 1.028 9 H CA -1.521 54.609 56.048 0.137 0.000 1.215 9 H CB 0.468 30.297 29.762 0.110 0.000 1.414 9 H HN 0.375 nan 8.280 nan 0.000 0.480 10 M N 6.749 126.481 119.600 0.219 0.000 2.365 10 M HA 0.112 4.592 4.480 -0.000 0.000 0.350 10 M C -0.029 176.188 176.300 -0.138 0.000 1.274 10 M CA -0.813 54.498 55.300 0.017 0.000 1.252 10 M CB 0.161 32.813 32.600 0.086 0.000 1.297 10 M HN 0.402 nan 8.290 nan 0.000 0.438 11 V N 5.544 125.227 119.914 -0.385 0.000 2.655 11 V HA 0.159 4.279 4.120 -0.000 0.000 0.300 11 V C 0.383 176.379 176.094 -0.163 0.000 1.044 11 V CA -0.331 61.747 62.300 -0.370 0.000 1.095 11 V CB 0.338 31.900 31.823 -0.436 0.000 0.952 11 V HN 0.767 nan 8.190 nan 0.000 0.485 12 N N 6.098 124.740 118.700 -0.096 0.000 2.479 12 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 12 N C -2.445 172.981 175.510 -0.140 0.000 1.232 12 N CA -1.018 51.982 53.050 -0.084 0.000 0.920 12 N CB -0.204 38.254 38.487 -0.049 0.000 1.105 12 N HN 0.598 nan 8.380 nan 0.000 0.444 13 P HA 0.006 nan 4.420 nan 0.000 0.260 13 P C -0.563 176.572 177.300 -0.275 0.000 1.172 13 P CA 0.689 63.677 63.100 -0.187 0.000 0.760 13 P CB 0.474 32.082 31.700 -0.153 0.000 0.773 14 S N 3.685 119.169 115.700 -0.360 0.000 2.513 14 S HA 0.463 4.933 4.470 -0.000 0.000 0.299 14 S C -1.472 172.765 174.600 -0.604 0.000 1.087 14 S CA -1.116 56.737 58.200 -0.578 0.000 1.012 14 S CB 1.302 64.129 63.200 -0.621 0.000 1.044 14 S HN 0.389 nan 8.310 nan 0.000 0.485 15 P HA 0.083 nan 4.420 nan 0.000 0.239 15 P C 0.780 177.871 177.300 -0.347 0.000 1.188 15 P CA 0.276 63.036 63.100 -0.566 0.000 0.794 15 P CB 0.078 31.393 31.700 -0.642 0.000 0.937 16 W N 1.254 122.374 121.300 -0.300 0.000 2.321 16 W HA -0.124 4.536 4.660 -0.000 0.000 0.306 16 W C -0.597 175.724 176.519 -0.331 0.000 1.217 16 W CA 0.246 57.390 57.345 -0.336 0.000 1.257 16 W CB -2.427 26.716 29.460 -0.529 0.000 1.145 16 W HN 0.160 nan 8.180 nan 0.000 0.509 17 P HA -0.216 nan 4.420 nan 0.000 0.216 17 P C 1.909 179.219 177.300 0.017 0.000 1.153 17 P CA 1.413 64.438 63.100 -0.126 0.000 0.848 17 P CB -0.312 31.272 31.700 -0.194 0.000 0.787 18 L N -0.902 120.304 121.223 -0.027 0.000 2.017 18 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 18 L C 2.028 178.931 176.870 0.054 0.000 1.073 18 L CA 2.168 57.009 54.840 0.003 0.000 0.745 18 L CB -1.155 40.883 42.059 -0.035 0.000 0.894 18 L HN 0.053 nan 8.230 nan 0.000 0.432 19 T N -0.545 114.068 114.554 0.098 0.000 2.746 19 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 19 T C 1.534 176.313 174.700 0.132 0.000 1.039 19 T CA 1.350 63.539 62.100 0.148 0.000 1.142 19 T CB -0.342 68.698 68.868 0.287 0.000 0.866 19 T HN 0.620 nan 8.240 nan 0.000 0.444 20 G N 0.382 109.279 108.800 0.163 0.000 2.421 20 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 20 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 20 G C 1.762 176.728 174.900 0.109 0.000 1.143 20 G CA 0.826 46.014 45.100 0.147 0.000 0.784 20 G HN 0.554 nan 8.290 nan 0.000 0.541 21 A N 0.750 123.633 122.820 0.105 0.000 1.873 21 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 21 A C 2.303 179.924 177.584 0.063 0.000 1.186 21 A CA 1.205 53.289 52.037 0.078 0.000 0.616 21 A CB -0.445 18.594 19.000 0.065 0.000 0.823 21 A HN 0.258 nan 8.150 nan 0.000 0.442 22 L N 0.260 121.518 121.223 0.059 0.000 2.042 22 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 22 L C 2.777 179.677 176.870 0.049 0.000 1.076 22 L CA 2.059 56.929 54.840 0.050 0.000 0.749 22 L CB -1.362 40.726 42.059 0.048 0.000 0.893 22 L HN 0.347 nan 8.230 nan 0.000 0.432 23 S N -0.547 115.185 115.700 0.054 0.000 2.359 23 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 23 S C 2.129 176.754 174.600 0.041 0.000 1.035 23 S CA 1.290 59.516 58.200 0.043 0.000 1.018 23 S CB -0.366 62.858 63.200 0.041 0.000 0.876 23 S HN 0.551 nan 8.310 nan 0.000 0.448 24 A N 1.165 124.015 122.820 0.049 0.000 1.902 24 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 24 A C 2.111 179.726 177.584 0.052 0.000 1.181 24 A CA 1.526 53.594 52.037 0.052 0.000 0.623 24 A CB -0.721 18.313 19.000 0.058 0.000 0.818 24 A HN 0.434 nan 8.150 nan 0.000 0.443 25 L N -0.656 120.597 121.223 0.051 0.000 1.970 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 25 L C 2.163 179.061 176.870 0.048 0.000 1.071 25 L CA 1.854 56.724 54.840 0.051 0.000 0.751 25 L CB -0.725 41.361 42.059 0.046 0.000 0.889 25 L HN 0.251 nan 8.230 nan 0.000 0.432 26 L N -0.788 120.459 121.223 0.040 0.000 2.012 26 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 26 L C 2.562 179.448 176.870 0.027 0.000 1.073 26 L CA 2.208 57.068 54.840 0.033 0.000 0.748 26 L CB -0.958 41.117 42.059 0.026 0.000 0.891 26 L HN 0.339 nan 8.230 nan 0.000 0.431 27 M N -1.474 118.141 119.600 0.024 0.000 2.132 27 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 27 M C 2.196 178.509 176.300 0.022 0.000 1.065 27 M CA 2.077 57.385 55.300 0.013 0.000 1.122 27 M CB -0.778 31.833 32.600 0.018 0.000 1.365 27 M HN 0.486 nan 8.290 nan 0.000 0.411 28 T N -1.202 113.379 114.554 0.045 0.000 2.701 28 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 28 T C 1.928 176.666 174.700 0.064 0.000 1.040 28 T CA 1.675 63.811 62.100 0.061 0.000 1.147 28 T CB -0.921 67.995 68.868 0.079 0.000 0.865 28 T HN 0.474 nan 8.240 nan 0.000 0.426 29 S N 1.757 117.500 115.700 0.072 0.000 2.399 29 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 29 S C 2.419 177.072 174.600 0.088 0.000 1.022 29 S CA 0.925 59.181 58.200 0.093 0.000 0.983 29 S CB -1.415 61.837 63.200 0.087 0.000 0.803 29 S HN 0.700 nan 8.310 nan 0.000 0.480 30 G N 1.689 110.521 108.800 0.052 0.000 2.422 30 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 30 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 30 G C 1.414 176.324 174.900 0.016 0.000 1.146 30 G CA 0.695 45.818 45.100 0.038 0.000 0.769 30 G HN 0.494 nan 8.290 nan 0.000 0.547 31 L N 0.537 121.731 121.223 -0.049 0.000 2.093 31 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 31 L C 3.147 179.863 176.870 -0.257 0.000 1.085 31 L CA 1.456 56.161 54.840 -0.225 0.000 0.755 31 L CB -0.507 41.391 42.059 -0.269 0.000 0.904 31 L HN 0.194 nan 8.230 nan 0.000 0.435 32 T N -0.659 113.889 114.554 -0.011 0.000 2.833 32 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 32 T C 1.945 176.760 174.700 0.192 0.000 1.054 32 T CA 1.051 63.236 62.100 0.142 0.000 1.135 32 T CB -0.037 68.972 68.868 0.234 0.000 0.869 32 T HN 0.133 nan 8.240 nan 0.000 0.466 33 M N -0.511 119.221 119.600 0.219 0.000 2.123 33 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 33 M C 2.068 178.524 176.300 0.260 0.000 1.069 33 M CA 1.025 56.522 55.300 0.328 0.000 1.133 33 M CB -1.151 31.615 32.600 0.276 0.000 1.356 33 M HN 0.403 nan 8.290 nan 0.000 0.415 34 W N 1.074 122.350 121.300 -0.039 0.000 2.335 34 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 34 W C 1.967 178.487 176.519 0.002 0.000 1.213 34 W CA 1.444 58.753 57.345 -0.060 0.000 1.274 34 W CB -0.765 28.589 29.460 -0.176 0.000 1.148 34 W HN 0.088 nan 8.180 nan 0.000 0.498 35 F N -0.853 118.985 119.950 -0.187 0.000 2.269 35 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 35 F C 2.474 177.890 175.800 -0.640 0.000 1.082 35 F CA 1.778 59.452 58.000 -0.544 0.000 1.360 35 F CB -1.201 37.432 39.000 -0.612 0.000 1.041 35 F HN 0.060 nan 8.300 nan 0.000 0.512 36 H N -3.345 115.646 119.070 -0.132 0.000 2.521 36 H HA 0.195 4.751 4.556 -0.000 0.000 0.267 36 H C 0.844 175.778 175.328 -0.656 0.000 0.963 36 H CA 0.500 56.230 56.048 -0.530 0.000 1.175 36 H CB -0.177 29.010 29.762 -0.959 0.000 1.450 36 H HN 0.099 nan 8.280 nan 0.000 0.472 37 F N 0.712 120.785 119.950 0.205 0.000 2.772 37 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 37 F C 0.439 176.312 175.800 0.122 0.000 1.136 37 F CA -0.726 57.356 58.000 0.137 0.000 1.322 37 F CB -0.689 38.383 39.000 0.121 0.000 0.967 37 F HN -0.097 nan 8.300 nan 0.000 0.513 38 N N 1.686 120.491 118.700 0.174 0.000 2.691 38 N HA -0.238 4.502 4.740 -0.000 0.000 0.277 38 N C -0.431 175.229 175.510 0.250 0.000 1.029 38 N CA 0.779 53.935 53.050 0.177 0.000 0.798 38 N CB -0.342 38.215 38.487 0.117 0.000 0.922 38 N HN 0.335 nan 8.380 nan 0.000 0.562 39 S N 0.888 116.771 115.700 0.304 0.000 2.548 39 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 39 S C 0.394 175.118 174.600 0.207 0.000 1.129 39 S CA -0.853 57.489 58.200 0.236 0.000 0.931 39 S CB 1.597 64.910 63.200 0.189 0.000 1.068 39 S HN 0.271 nan 8.310 nan 0.000 0.480 40 M N 2.409 122.062 119.600 0.088 0.000 2.331 40 M HA 0.071 4.551 4.480 -0.000 0.000 0.266 40 M C 2.140 178.412 176.300 -0.047 0.000 1.055 40 M CA 0.580 55.845 55.300 -0.059 0.000 1.048 40 M CB -0.083 32.383 32.600 -0.223 0.000 1.460 40 M HN 0.929 nan 8.290 nan 0.000 0.519 41 T N 0.538 115.093 114.554 0.001 0.000 2.653 41 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 41 T C 1.658 176.355 174.700 -0.005 0.000 1.035 41 T CA 1.335 63.434 62.100 -0.002 0.000 1.154 41 T CB -0.522 68.357 68.868 0.018 0.000 0.862 41 T HN 0.228 nan 8.240 nan 0.000 0.441 42 L N 0.788 122.019 121.223 0.014 0.000 2.017 42 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 42 L C 2.508 179.372 176.870 -0.010 0.000 1.073 42 L CA 1.540 56.389 54.840 0.015 0.000 0.745 42 L CB -1.257 40.826 42.059 0.041 0.000 0.894 42 L HN 0.375 nan 8.230 nan 0.000 0.432 43 L N -1.264 119.937 121.223 -0.036 0.000 2.079 43 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 43 L C 2.279 179.095 176.870 -0.089 0.000 1.081 43 L CA 1.763 56.554 54.840 -0.083 0.000 0.752 43 L CB -0.450 41.506 42.059 -0.172 0.000 0.896 43 L HN 0.237 nan 8.230 nan 0.000 0.433 44 M N -0.746 118.803 119.600 -0.086 0.000 2.099 44 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 44 M C 2.375 178.649 176.300 -0.043 0.000 1.067 44 M CA 1.715 56.971 55.300 -0.074 0.000 1.124 44 M CB -1.117 31.444 32.600 -0.065 0.000 1.353 44 M HN 0.267 nan 8.290 nan 0.000 0.410 45 I N -0.331 120.224 120.570 -0.026 0.000 2.163 45 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 45 I C 2.571 178.683 176.117 -0.007 0.000 1.085 45 I CA 1.464 62.758 61.300 -0.011 0.000 1.347 45 I CB -1.197 36.803 38.000 0.000 0.000 1.044 45 I HN 0.336 nan 8.210 nan 0.000 0.408 46 G N 1.298 110.093 108.800 -0.008 0.000 2.446 46 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 46 G C 1.729 176.625 174.900 -0.008 0.000 1.168 46 G CA 0.612 45.712 45.100 -0.002 0.000 0.771 46 G HN 0.273 nan 8.290 nan 0.000 0.551 47 L N 0.495 121.704 121.223 -0.024 0.000 2.079 47 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 47 L C 3.202 180.061 176.870 -0.018 0.000 1.081 47 L CA 1.569 56.394 54.840 -0.024 0.000 0.752 47 L CB -0.726 41.307 42.059 -0.044 0.000 0.896 47 L HN 0.216 nan 8.230 nan 0.000 0.433 48 T N -1.160 113.383 114.554 -0.019 0.000 2.639 48 T HA -0.196 4.154 4.350 -0.000 0.000 0.261 48 T C 1.946 176.642 174.700 -0.007 0.000 1.053 48 T CA 2.110 64.201 62.100 -0.015 0.000 1.158 48 T CB -0.571 68.289 68.868 -0.014 0.000 0.863 48 T HN 0.555 nan 8.240 nan 0.000 0.413 49 T N 1.484 116.039 114.554 0.003 0.000 2.803 49 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 49 T C 1.868 176.570 174.700 0.004 0.000 1.052 49 T CA 1.477 63.585 62.100 0.013 0.000 1.136 49 T CB -0.628 68.257 68.868 0.029 0.000 0.864 49 T HN 0.337 nan 8.240 nan 0.000 0.467 50 N N 0.813 119.513 118.700 0.000 0.000 2.084 50 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 50 N C 1.973 177.468 175.510 -0.025 0.000 1.030 50 N CA 1.661 54.705 53.050 -0.009 0.000 0.849 50 N CB -0.194 38.291 38.487 -0.002 0.000 1.012 50 N HN 0.331 nan 8.380 nan 0.000 0.423 51 M N 0.986 120.578 119.600 -0.012 0.000 2.117 51 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 51 M C 2.407 178.706 176.300 -0.000 0.000 1.065 51 M CA 0.832 56.132 55.300 0.000 0.000 1.114 51 M CB -1.272 31.325 32.600 -0.004 0.000 1.361 51 M HN 0.169 nan 8.290 nan 0.000 0.408 52 L N -0.289 120.924 121.223 -0.018 0.000 2.012 52 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 52 L C 2.524 179.299 176.870 -0.158 0.000 1.073 52 L CA 1.572 56.395 54.840 -0.028 0.000 0.748 52 L CB -1.151 40.896 42.059 -0.020 0.000 0.891 52 L HN 0.341 nan 8.230 nan 0.000 0.431 53 T N -0.508 113.941 114.554 -0.176 0.000 2.674 53 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 53 T C 1.921 176.412 174.700 -0.348 0.000 1.039 53 T CA 1.486 63.413 62.100 -0.288 0.000 1.150 53 T CB -0.218 68.610 68.868 -0.066 0.000 0.864 53 T HN 0.224 nan 8.240 nan 0.000 0.427 54 M N -0.062 119.379 119.600 -0.264 0.000 2.108 54 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 54 M C 2.277 178.471 176.300 -0.177 0.000 1.066 54 M CA 1.719 56.765 55.300 -0.423 0.000 1.107 54 M CB -0.551 31.920 32.600 -0.215 0.000 1.356 54 M HN 0.276 nan 8.290 nan 0.000 0.406 55 Y N 1.563 121.783 120.300 -0.134 0.000 2.070 55 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 55 Y C 2.276 178.108 175.900 -0.113 0.000 1.148 55 Y CA 1.958 60.029 58.100 -0.048 0.000 1.125 55 Y CB -0.733 37.684 38.460 -0.071 0.000 0.975 55 Y HN 0.252 nan 8.280 nan 0.000 0.492 56 Q N -1.123 118.291 119.800 -0.644 0.000 2.050 56 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 56 Q C 2.161 177.804 176.000 -0.595 0.000 0.980 56 Q CA 1.633 56.929 55.803 -0.845 0.000 0.840 56 Q CB -0.754 27.197 28.738 -1.311 0.000 0.898 56 Q HN 0.653 nan 8.270 nan 0.000 0.424 57 W N 0.426 121.172 121.300 -0.923 0.000 2.318 57 W HA -0.224 4.436 4.660 -0.000 0.000 0.313 57 W C 1.400 177.749 176.519 -0.284 0.000 1.221 57 W CA 1.155 58.186 57.345 -0.523 0.000 1.266 57 W CB -0.506 28.573 29.460 -0.636 0.000 1.150 57 W HN 0.332 nan 8.180 nan 0.000 0.496 58 W N 0.566 121.898 121.300 0.054 0.000 2.467 58 W HA -0.043 4.617 4.660 -0.000 0.000 0.275 58 W C 2.515 179.027 176.519 -0.012 0.000 1.239 58 W CA 1.200 58.547 57.345 0.003 0.000 1.266 58 W CB -1.258 28.151 29.460 -0.086 0.000 1.112 58 W HN 0.013 nan 8.180 nan 0.000 0.576 59 R N 0.985 121.510 120.500 0.043 0.000 2.073 59 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 59 R C 1.553 177.906 176.300 0.087 0.000 1.134 59 R CA 2.243 58.321 56.100 -0.036 0.000 0.952 59 R CB -0.460 29.628 30.300 -0.353 0.000 0.850 59 R HN -0.067 nan 8.270 nan 0.000 0.433 60 D N 0.226 120.704 120.400 0.130 0.000 2.092 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 60 D C 2.030 178.460 176.300 0.216 0.000 0.994 60 D CA 1.391 55.510 54.000 0.198 0.000 0.828 60 D CB -0.408 40.547 40.800 0.258 0.000 0.963 60 D HN 0.082 nan 8.370 nan 0.000 0.450 61 V N 1.164 121.252 119.914 0.289 0.000 2.317 61 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 61 V C 2.474 178.651 176.094 0.137 0.000 1.065 61 V CA 1.319 63.808 62.300 0.315 0.000 1.049 61 V CB -0.455 31.640 31.823 0.453 0.000 0.651 61 V HN 0.219 nan 8.190 nan 0.000 0.450 62 I N -0.762 119.854 120.570 0.077 0.000 2.179 62 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 62 I C 2.759 178.677 176.117 -0.331 0.000 1.088 62 I CA 1.598 62.818 61.300 -0.134 0.000 1.357 62 I CB -0.442 37.510 38.000 -0.080 0.000 1.051 62 I HN 0.212 nan 8.210 nan 0.000 0.409 63 R N 0.844 121.290 120.500 -0.091 0.000 2.094 63 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 63 R C 2.162 178.480 176.300 0.030 0.000 1.137 63 R CA 1.906 58.056 56.100 0.085 0.000 0.943 63 R CB -0.461 29.994 30.300 0.258 0.000 0.850 63 R HN 0.477 nan 8.270 nan 0.000 0.433 64 E N 0.101 120.352 120.200 0.086 0.000 2.204 64 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 64 E C 2.047 178.611 176.600 -0.060 0.000 0.990 64 E CA 1.563 58.068 56.400 0.175 0.000 0.821 64 E CB 0.038 29.942 29.700 0.340 0.000 0.750 64 E HN 0.409 nan 8.360 nan 0.000 0.477 65 S N -0.235 115.260 115.700 -0.342 0.000 2.444 65 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 65 S C 2.158 176.471 174.600 -0.478 0.000 1.054 65 S CA 0.679 58.490 58.200 -0.649 0.000 0.947 65 S CB -0.147 62.384 63.200 -1.115 0.000 0.850 65 S HN 0.012 nan 8.310 nan 0.000 0.527 66 T N 1.613 115.831 114.554 -0.560 0.000 2.894 66 T HA 0.252 4.602 4.350 -0.000 0.000 0.258 66 T C 1.193 175.643 174.700 -0.417 0.000 1.043 66 T CA 1.024 62.752 62.100 -0.621 0.000 1.141 66 T CB -0.337 67.922 68.868 -1.016 0.000 0.873 66 T HN 0.348 nan 8.240 nan 0.000 0.449 67 F N 1.460 121.285 119.950 -0.208 0.000 2.317 67 F HA 0.242 4.769 4.527 -0.000 0.000 0.293 67 F C 2.460 178.173 175.800 -0.145 0.000 1.085 67 F CA 0.262 58.171 58.000 -0.151 0.000 1.390 67 F CB -0.636 38.299 39.000 -0.108 0.000 1.077 67 F HN 0.137 nan 8.300 nan 0.000 0.517 68 Q N -0.490 119.308 119.800 -0.004 0.000 2.384 68 Q HA 0.238 4.578 4.340 -0.000 0.000 0.207 68 Q C 1.402 177.184 176.000 -0.363 0.000 0.904 68 Q CA 0.502 56.208 55.803 -0.163 0.000 0.933 68 Q CB 0.373 29.027 28.738 -0.140 0.000 1.077 68 Q HN 0.455 nan 8.270 nan 0.000 0.522 69 G N 1.443 110.079 108.800 -0.274 0.000 2.249 69 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 69 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 69 G C 0.316 175.083 174.900 -0.221 0.000 1.036 69 G CA 0.472 45.434 45.100 -0.230 0.000 0.824 69 G HN 0.459 nan 8.290 nan 0.000 0.504 70 H N -0.554 118.451 119.070 -0.108 0.000 2.547 70 H HA 0.035 4.591 4.556 -0.000 0.000 0.272 70 H C 1.026 176.413 175.328 0.099 0.000 0.989 70 H CA 0.692 56.666 56.048 -0.123 0.000 1.214 70 H CB 0.253 29.688 29.762 -0.545 0.000 1.389 70 H HN 0.735 nan 8.280 nan 0.000 0.577 71 H N 2.311 121.432 119.070 0.084 0.000 2.998 71 H HA 0.049 4.605 4.556 -0.000 0.000 0.241 71 H C 0.678 176.102 175.328 0.161 0.000 1.852 71 H CA -0.388 55.757 56.048 0.162 0.000 1.419 71 H CB 0.058 29.983 29.762 0.272 0.000 1.793 71 H HN 0.251 nan 8.280 nan 0.000 0.553 72 T N -0.813 113.842 114.554 0.168 0.000 2.701 72 T HA 0.007 4.357 4.350 -0.000 0.000 0.303 72 T C -1.462 173.247 174.700 0.015 0.000 1.030 72 T CA -1.658 60.485 62.100 0.073 0.000 1.010 72 T CB 1.085 69.957 68.868 0.007 0.000 1.007 72 T HN 0.109 nan 8.240 nan 0.000 0.532 73 P HA -0.078 nan 4.420 nan 0.000 0.216 73 P C 1.701 178.967 177.300 -0.057 0.000 1.153 73 P CA 1.749 64.816 63.100 -0.056 0.000 0.858 73 P CB -0.364 31.312 31.700 -0.040 0.000 0.789 74 A N -0.801 121.982 122.820 -0.062 0.000 1.902 74 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 74 A C 2.341 179.951 177.584 0.044 0.000 1.181 74 A CA 1.738 53.758 52.037 -0.029 0.000 0.623 74 A CB -1.687 17.193 19.000 -0.199 0.000 0.818 74 A HN 0.030 nan 8.150 nan 0.000 0.443 75 V N 0.046 119.965 119.914 0.008 0.000 2.407 75 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 75 V C 2.651 178.671 176.094 -0.123 0.000 1.055 75 V CA 2.264 64.576 62.300 0.021 0.000 1.049 75 V CB -0.858 30.972 31.823 0.013 0.000 0.662 75 V HN 0.643 nan 8.190 nan 0.000 0.455 76 Q N -0.290 119.408 119.800 -0.169 0.000 2.046 76 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 76 Q C 2.403 178.216 176.000 -0.311 0.000 0.975 76 Q CA 1.567 57.187 55.803 -0.304 0.000 0.836 76 Q CB -0.260 28.304 28.738 -0.290 0.000 0.896 76 Q HN 0.536 nan 8.270 nan 0.000 0.428 77 K N 0.223 120.519 120.400 -0.174 0.000 2.152 77 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 77 K C 1.975 178.481 176.600 -0.157 0.000 1.048 77 K CA 1.328 57.507 56.287 -0.180 0.000 0.933 77 K CB -0.243 32.220 32.500 -0.063 0.000 0.721 77 K HN 0.290 nan 8.250 nan 0.000 0.447 78 G N 0.880 109.684 108.800 0.007 0.000 2.421 78 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 78 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 78 G C 1.438 176.362 174.900 0.041 0.000 1.143 78 G CA 0.271 45.461 45.100 0.150 0.000 0.784 78 G HN 0.185 nan 8.290 nan 0.000 0.541 79 L N -0.220 120.884 121.223 -0.199 0.000 2.141 79 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 79 L C 3.173 179.912 176.870 -0.217 0.000 1.094 79 L CA 0.644 55.291 54.840 -0.322 0.000 0.763 79 L CB -0.267 41.336 42.059 -0.760 0.000 0.908 79 L HN 0.175 nan 8.230 nan 0.000 0.437 80 R N -0.956 119.382 120.500 -0.270 0.000 2.073 80 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 80 R C 2.306 178.804 176.300 0.330 0.000 1.134 80 R CA 1.496 57.756 56.100 0.268 0.000 0.952 80 R CB -0.550 29.824 30.300 0.124 0.000 0.850 80 R HN 0.234 nan 8.270 nan 0.000 0.433 81 Y N 0.564 120.979 120.300 0.192 0.000 2.165 81 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 81 Y C 2.667 178.677 175.900 0.184 0.000 1.155 81 Y CA 1.380 59.571 58.100 0.152 0.000 1.164 81 Y CB -1.099 37.413 38.460 0.087 0.000 0.978 81 Y HN 0.181 nan 8.280 nan 0.000 0.513 82 G N -0.746 108.264 108.800 0.350 0.000 2.446 82 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 82 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 82 G C 1.718 176.832 174.900 0.356 0.000 1.168 82 G CA 1.260 46.532 45.100 0.287 0.000 0.771 82 G HN 0.277 nan 8.290 nan 0.000 0.551 83 M N 0.668 120.548 119.600 0.467 0.000 2.067 83 M HA 0.037 4.517 4.480 -0.000 0.000 0.260 83 M C 2.341 178.945 176.300 0.507 0.000 1.069 83 M CA 0.982 56.624 55.300 0.571 0.000 1.117 83 M CB -0.460 32.614 32.600 0.790 0.000 1.334 83 M HN 0.117 nan 8.290 nan 0.000 0.407 84 I N 0.023 120.841 120.570 0.413 0.000 2.113 84 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 84 I C 2.299 178.520 176.117 0.173 0.000 1.064 84 I CA 1.435 62.849 61.300 0.190 0.000 1.320 84 I CB -1.801 36.268 38.000 0.115 0.000 1.028 84 I HN 0.289 nan 8.210 nan 0.000 0.406 85 L N 0.031 121.384 121.223 0.217 0.000 2.042 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 85 L C 2.468 179.454 176.870 0.193 0.000 1.076 85 L CA 1.713 56.657 54.840 0.174 0.000 0.749 85 L CB -1.539 40.629 42.059 0.181 0.000 0.893 85 L HN 0.183 nan 8.230 nan 0.000 0.432 86 F N 0.148 120.166 119.950 0.114 0.000 2.075 86 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 86 F C 2.463 178.293 175.800 0.050 0.000 1.113 86 F CA 1.442 59.501 58.000 0.099 0.000 1.218 86 F CB -0.443 38.640 39.000 0.139 0.000 0.984 86 F HN 0.002 nan 8.300 nan 0.000 0.472 87 I N 0.144 120.665 120.570 -0.082 0.000 2.248 87 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 87 I C 2.454 178.347 176.117 -0.372 0.000 1.107 87 I CA 1.438 62.510 61.300 -0.379 0.000 1.373 87 I CB -0.433 37.469 38.000 -0.163 0.000 1.055 87 I HN 0.235 nan 8.210 nan 0.000 0.418 88 I N 0.232 120.711 120.570 -0.151 0.000 2.142 88 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 88 I C 2.784 178.854 176.117 -0.079 0.000 1.078 88 I CA 1.849 63.098 61.300 -0.085 0.000 1.343 88 I CB -0.433 37.557 38.000 -0.017 0.000 1.046 88 I HN 0.340 nan 8.210 nan 0.000 0.405 89 S N 0.391 116.040 115.700 -0.085 0.000 2.402 89 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 89 S C 1.792 176.357 174.600 -0.058 0.000 1.030 89 S CA 1.193 59.362 58.200 -0.051 0.000 1.003 89 S CB -0.470 62.711 63.200 -0.031 0.000 0.813 89 S HN 0.429 nan 8.310 nan 0.000 0.477 90 E N 0.942 121.017 120.200 -0.208 0.000 2.072 90 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 90 E C 2.338 179.112 176.600 0.291 0.000 0.985 90 E CA 1.138 57.512 56.400 -0.043 0.000 0.801 90 E CB -0.545 28.918 29.700 -0.394 0.000 0.750 90 E HN 0.473 nan 8.360 nan 0.000 0.452 91 V N 1.352 121.343 119.914 0.128 0.000 2.392 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 91 V C 2.392 178.626 176.094 0.234 0.000 1.059 91 V CA 1.309 63.769 62.300 0.265 0.000 1.051 91 V CB -0.348 31.535 31.823 0.099 0.000 0.658 91 V HN 0.148 nan 8.190 nan 0.000 0.455 92 L N -1.596 119.721 121.223 0.157 0.000 2.395 92 L HA -0.046 4.294 4.340 -0.000 0.000 0.218 92 L C 1.996 178.977 176.870 0.184 0.000 1.130 92 L CA 1.210 56.131 54.840 0.136 0.000 0.826 92 L CB -0.488 41.621 42.059 0.084 0.000 0.941 92 L HN 0.342 nan 8.230 nan 0.000 0.451 93 F N -0.527 119.454 119.950 0.050 0.000 2.098 93 F HA -0.188 4.339 4.527 -0.000 0.000 0.294 93 F C 2.090 177.847 175.800 -0.072 0.000 1.107 93 F CA 1.409 59.370 58.000 -0.065 0.000 1.234 93 F CB -0.428 38.526 39.000 -0.078 0.000 1.002 93 F HN -0.036 nan 8.300 nan 0.000 0.472 94 F N 0.616 120.690 119.950 0.206 0.000 2.269 94 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 94 F C 2.465 178.452 175.800 0.312 0.000 1.082 94 F CA 1.845 60.010 58.000 0.275 0.000 1.360 94 F CB -1.175 38.051 39.000 0.377 0.000 1.041 94 F HN -0.109 nan 8.300 nan 0.000 0.512 95 T N -0.834 113.922 114.554 0.336 0.000 2.881 95 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 95 T C 2.336 177.163 174.700 0.212 0.000 1.068 95 T CA 1.217 63.477 62.100 0.268 0.000 1.131 95 T CB -0.851 68.092 68.868 0.124 0.000 0.871 95 T HN 0.463 nan 8.240 nan 0.000 0.479 96 G N 0.612 109.357 108.800 -0.091 0.000 2.408 96 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 96 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 96 G C 1.112 175.849 174.900 -0.272 0.000 1.150 96 G CA 0.293 45.227 45.100 -0.277 0.000 0.776 96 G HN 0.469 nan 8.290 nan 0.000 0.542 97 F N -0.126 119.802 119.950 -0.038 0.000 2.259 97 F HA 0.245 4.772 4.527 -0.000 0.000 0.298 97 F C 2.125 177.924 175.800 -0.002 0.000 1.088 97 F CA 0.131 58.076 58.000 -0.092 0.000 1.358 97 F CB -0.493 38.340 39.000 -0.278 0.000 1.040 97 F HN 0.070 nan 8.300 nan 0.000 0.505 98 F N -1.952 118.174 119.950 0.293 0.000 2.293 98 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 98 F C 2.230 178.293 175.800 0.438 0.000 1.089 98 F CA 0.490 58.679 58.000 0.314 0.000 1.377 98 F CB -0.654 38.503 39.000 0.261 0.000 1.051 98 F HN 0.016 nan 8.300 nan 0.000 0.511 99 W N 1.588 123.077 121.300 0.316 0.000 2.354 99 W HA -0.182 4.478 4.660 -0.000 0.000 0.315 99 W C 2.420 179.044 176.519 0.175 0.000 1.206 99 W CA 1.986 59.448 57.345 0.195 0.000 1.290 99 W CB -1.057 28.432 29.460 0.048 0.000 1.152 99 W HN 0.006 nan 8.180 nan 0.000 0.489 100 A N 0.429 123.479 122.820 0.384 0.000 1.859 100 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 100 A C 2.090 179.826 177.584 0.254 0.000 1.198 100 A CA 2.156 54.320 52.037 0.212 0.000 0.629 100 A CB -1.796 17.291 19.000 0.144 0.000 0.830 100 A HN 0.366 nan 8.150 nan 0.000 0.446 101 F N -0.668 119.334 119.950 0.087 0.000 2.043 101 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 101 F C 2.179 177.905 175.800 -0.124 0.000 1.121 101 F CA 2.143 60.096 58.000 -0.079 0.000 1.199 101 F CB -0.705 38.160 39.000 -0.225 0.000 0.968 101 F HN 0.305 nan 8.300 nan 0.000 0.478 102 Y N -0.502 119.804 120.300 0.010 0.000 2.274 102 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 102 Y C 2.662 178.443 175.900 -0.198 0.000 1.145 102 Y CA 1.983 59.947 58.100 -0.228 0.000 1.203 102 Y CB -1.246 37.175 38.460 -0.066 0.000 0.984 102 Y HN 0.335 nan 8.280 nan 0.000 0.533 103 H N -0.783 118.333 119.070 0.076 0.000 2.353 103 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 103 H C 2.245 177.525 175.328 -0.080 0.000 1.090 103 H CA 2.098 58.185 56.048 0.065 0.000 1.327 103 H CB -0.019 29.836 29.762 0.154 0.000 1.383 103 H HN 0.135 nan 8.280 nan 0.000 0.508 104 S N -0.697 114.929 115.700 -0.123 0.000 2.357 104 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 104 S C 2.331 176.606 174.600 -0.542 0.000 1.031 104 S CA 1.061 59.118 58.200 -0.238 0.000 0.982 104 S CB -0.285 62.827 63.200 -0.146 0.000 0.853 104 S HN 0.695 nan 8.310 nan 0.000 0.458 105 S N 1.830 116.873 115.700 -1.095 0.000 2.428 105 S HA 0.138 4.608 4.470 -0.000 0.000 0.230 105 S C 1.674 176.010 174.600 -0.439 0.000 1.014 105 S CA 0.555 57.893 58.200 -1.437 0.000 0.957 105 S CB -0.524 61.436 63.200 -2.068 0.000 0.784 105 S HN 0.372 nan 8.310 nan 0.000 0.499 106 L N 0.534 121.622 121.223 -0.225 0.000 2.341 106 L HA 0.319 4.659 4.340 -0.000 0.000 0.214 106 L C 1.209 178.037 176.870 -0.069 0.000 1.115 106 L CA 0.643 55.463 54.840 -0.034 0.000 0.820 106 L CB -0.187 41.849 42.059 -0.038 0.000 0.944 106 L HN 0.446 nan 8.230 nan 0.000 0.452 107 A N 0.274 123.010 122.820 -0.139 0.000 3.266 107 A HA 0.505 4.825 4.320 -0.000 0.000 0.310 107 A C -2.547 174.994 177.584 -0.071 0.000 1.066 107 A CA -0.905 51.068 52.037 -0.107 0.000 0.839 107 A CB -0.134 18.763 19.000 -0.170 0.000 1.192 107 A HN -0.120 nan 8.150 nan 0.000 0.496 108 P HA 0.218 nan 4.420 nan 0.000 0.266 108 P C 0.636 177.971 177.300 0.058 0.000 1.215 108 P CA 0.477 63.637 63.100 0.100 0.000 0.763 108 P CB 0.708 32.514 31.700 0.177 0.000 0.806 109 T N 2.325 116.915 114.554 0.061 0.000 2.900 109 T HA 0.131 4.481 4.350 -0.000 0.000 0.307 109 T C -1.446 173.272 174.700 0.030 0.000 1.065 109 T CA -1.430 60.693 62.100 0.038 0.000 1.105 109 T CB -0.023 68.871 68.868 0.043 0.000 0.979 109 T HN 0.231 nan 8.240 nan 0.000 0.544 110 P HA -0.125 nan 4.420 nan 0.000 0.217 110 P C 0.911 178.210 177.300 -0.000 0.000 1.148 110 P CA 1.142 64.245 63.100 0.005 0.000 0.828 110 P CB 0.034 31.735 31.700 0.002 0.000 0.783 111 E N -0.889 119.314 120.200 0.005 0.000 2.401 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 111 E C 1.607 178.201 176.600 -0.011 0.000 1.023 111 E CA 0.511 56.910 56.400 -0.002 0.000 0.859 111 E CB -0.703 29.001 29.700 0.006 0.000 0.780 111 E HN 0.175 nan 8.360 nan 0.000 0.523 112 L N -1.356 119.863 121.223 -0.006 0.000 2.477 112 L HA 0.294 4.634 4.340 -0.000 0.000 0.220 112 L C 1.475 178.309 176.870 -0.060 0.000 1.106 112 L CA 1.243 56.065 54.840 -0.029 0.000 0.851 112 L CB 0.138 42.207 42.059 0.017 0.000 0.994 112 L HN 0.266 nan 8.230 nan 0.000 0.462 113 G N -2.004 106.773 108.800 -0.039 0.000 2.183 113 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.168 113 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.168 113 G C 0.963 175.845 174.900 -0.030 0.000 1.008 113 G CA -0.154 44.916 45.100 -0.048 0.000 0.677 113 G HN 0.717 nan 8.290 nan 0.000 0.498 114 G N -1.128 107.667 108.800 -0.008 0.000 2.225 114 G HA2 0.040 4.000 3.960 -0.000 0.000 0.267 114 G HA3 0.040 4.000 3.960 -0.000 0.000 0.267 114 G C 1.070 175.979 174.900 0.015 0.000 1.024 114 G CA 1.425 46.530 45.100 0.007 0.000 0.784 114 G HN 2.410 nan 8.290 nan 0.000 0.507 115 C N -3.480 115.832 119.300 0.019 0.000 3.323 115 C HA 0.921 5.381 4.460 -0.000 0.000 0.324 115 C C -0.560 174.480 174.990 0.084 0.000 1.428 115 C CA -1.628 57.407 59.018 0.028 0.000 1.368 115 C CB 2.007 29.724 27.740 -0.038 0.000 1.731 115 C HN 0.925 nan 8.230 nan 0.000 0.455 116 W N 1.805 123.032 121.300 -0.122 0.000 3.042 116 W HA 0.546 5.206 4.660 -0.000 0.000 0.337 116 W C -2.923 173.486 176.519 -0.184 0.000 1.086 116 W CA -1.371 55.888 57.345 -0.143 0.000 1.236 116 W CB 1.560 30.930 29.460 -0.151 0.000 1.381 116 W HN 0.755 nan 8.180 nan 0.000 0.472 117 P HA 0.204 nan 4.420 nan 0.000 0.271 117 P C -2.335 174.469 177.300 -0.827 0.000 1.218 117 P CA -0.561 61.750 63.100 -1.315 0.000 0.780 117 P CB 0.129 31.193 31.700 -1.060 0.000 0.901 118 P HA -0.057 nan 4.420 nan 0.000 0.266 118 P C -0.154 176.888 177.300 -0.430 0.000 1.193 118 P CA 0.164 62.985 63.100 -0.465 0.000 0.770 118 P CB -0.041 31.419 31.700 -0.400 0.000 0.836 119 T N -1.584 112.796 114.554 -0.289 0.000 2.928 119 T HA 0.348 4.698 4.350 -0.000 0.000 0.305 119 T C 1.327 175.850 174.700 -0.296 0.000 1.035 119 T CA 0.429 62.369 62.100 -0.267 0.000 1.145 119 T CB -0.097 68.668 68.868 -0.172 0.000 0.963 119 T HN 0.870 nan 8.240 nan 0.000 0.545 120 G N 2.180 110.771 108.800 -0.349 0.000 2.213 120 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 120 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 120 G C 0.067 174.674 174.900 -0.488 0.000 0.991 120 G CA -0.142 44.755 45.100 -0.338 0.000 0.629 120 G HN 0.762 nan 8.290 nan 0.000 0.517 121 I N 2.351 122.544 120.570 -0.627 0.000 2.353 121 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 121 I C -0.210 175.426 176.117 -0.801 0.000 0.992 121 I CA -0.612 60.251 61.300 -0.728 0.000 1.268 121 I CB 1.043 38.405 38.000 -1.063 0.000 1.387 121 I HN 0.092 nan 8.210 nan 0.000 0.478 122 H N 6.938 125.845 119.070 -0.272 0.000 2.683 122 H HA 0.285 4.841 4.556 -0.000 0.000 0.270 122 H C -2.093 173.186 175.328 -0.081 0.000 1.201 122 H CA -1.631 54.323 56.048 -0.156 0.000 1.277 122 H CB 0.673 30.403 29.762 -0.053 0.000 1.400 122 H HN 0.323 nan 8.280 nan 0.000 0.504 123 P HA -0.018 nan 4.420 nan 0.000 0.268 123 P C 0.496 177.906 177.300 0.184 0.000 1.208 123 P CA -0.131 62.953 63.100 -0.027 0.000 0.777 123 P CB 1.529 33.172 31.700 -0.094 0.000 0.875 124 L N 1.569 122.963 121.223 0.286 0.000 2.476 124 L HA 0.202 4.542 4.340 -0.000 0.000 0.255 124 L C 1.306 178.328 176.870 0.253 0.000 1.218 124 L CA -0.311 54.693 54.840 0.273 0.000 0.819 124 L CB -0.185 42.091 42.059 0.362 0.000 1.119 124 L HN 0.434 nan 8.230 nan 0.000 0.485 125 N N 1.658 120.496 118.700 0.229 0.000 2.419 125 N HA 0.176 4.916 4.740 -0.000 0.000 0.264 125 N C -1.765 173.897 175.510 0.253 0.000 1.031 125 N CA -2.033 51.144 53.050 0.211 0.000 0.951 125 N CB 1.592 40.173 38.487 0.156 0.000 1.101 125 N HN 0.263 nan 8.380 nan 0.000 0.488 126 P HA -0.144 nan 4.420 nan 0.000 0.218 126 P C 1.233 178.662 177.300 0.215 0.000 1.148 126 P CA 0.651 63.876 63.100 0.209 0.000 0.822 126 P CB 0.480 32.188 31.700 0.013 0.000 0.784 127 L N -0.637 120.687 121.223 0.168 0.000 2.551 127 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 127 L C 1.904 178.837 176.870 0.106 0.000 1.153 127 L CA 1.102 56.018 54.840 0.127 0.000 0.851 127 L CB -1.827 40.304 42.059 0.120 0.000 0.959 127 L HN 0.053 nan 8.230 nan 0.000 0.451 128 E N -1.004 119.271 120.200 0.125 0.000 3.277 128 E HA 0.049 4.399 4.350 -0.000 0.000 0.426 128 E C 1.799 178.442 176.600 0.072 0.000 0.326 128 E CA 0.116 56.572 56.400 0.094 0.000 2.454 128 E CB 0.251 30.013 29.700 0.104 0.000 2.219 128 E HN -0.113 nan 8.360 nan 0.000 0.459 129 V N 1.734 121.690 119.914 0.070 0.000 2.407 129 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 129 V C -1.296 174.802 176.094 0.006 0.000 1.055 129 V CA 1.880 64.187 62.300 0.012 0.000 1.049 129 V CB -1.322 30.502 31.823 0.001 0.000 0.662 129 V HN 0.398 nan 8.190 nan 0.000 0.455 130 P HA -0.171 nan 4.420 nan 0.000 0.216 130 P C 2.023 179.386 177.300 0.104 0.000 1.150 130 P CA 1.340 64.534 63.100 0.156 0.000 0.837 130 P CB -0.024 31.826 31.700 0.250 0.000 0.786 131 L N -1.019 120.237 121.223 0.056 0.000 2.093 131 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 131 L C 2.129 178.912 176.870 -0.145 0.000 1.085 131 L CA 1.514 56.278 54.840 -0.127 0.000 0.755 131 L CB -0.848 41.195 42.059 -0.027 0.000 0.904 131 L HN 0.040 nan 8.230 nan 0.000 0.435 132 L N -0.001 121.164 121.223 -0.097 0.000 1.994 132 L HA -0.301 4.039 4.340 -0.000 0.000 0.208 132 L C 2.096 178.852 176.870 -0.190 0.000 1.071 132 L CA 2.028 56.796 54.840 -0.120 0.000 0.745 132 L CB -0.395 41.590 42.059 -0.124 0.000 0.892 132 L HN 0.412 nan 8.230 nan 0.000 0.431 133 N N -1.372 117.167 118.700 -0.270 0.000 2.192 133 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 133 N C 1.491 176.816 175.510 -0.309 0.000 1.013 133 N CA 1.824 54.634 53.050 -0.399 0.000 0.863 133 N CB -0.024 37.994 38.487 -0.782 0.000 0.990 133 N HN 0.371 nan 8.380 nan 0.000 0.430 134 T N -0.268 114.194 114.554 -0.154 0.000 2.737 134 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 134 T C 2.274 176.906 174.700 -0.113 0.000 1.038 134 T CA 1.502 63.577 62.100 -0.042 0.000 1.144 134 T CB -0.360 68.345 68.868 -0.272 0.000 0.866 134 T HN 0.397 nan 8.240 nan 0.000 0.434 135 S N 1.129 116.756 115.700 -0.121 0.000 2.402 135 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 135 S C 2.145 176.727 174.600 -0.030 0.000 1.021 135 S CA 0.790 58.948 58.200 -0.070 0.000 0.974 135 S CB -0.825 62.343 63.200 -0.054 0.000 0.800 135 S HN 0.263 nan 8.310 nan 0.000 0.484 136 V N 1.539 121.430 119.914 -0.038 0.000 2.244 136 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 136 V C 2.597 178.698 176.094 0.011 0.000 1.042 136 V CA 1.685 64.001 62.300 0.026 0.000 1.006 136 V CB -0.844 30.988 31.823 0.014 0.000 0.641 136 V HN 0.380 nan 8.190 nan 0.000 0.446 137 L N -0.626 120.543 121.223 -0.090 0.000 2.013 137 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 137 L C 2.260 179.100 176.870 -0.050 0.000 1.073 137 L CA 1.862 56.603 54.840 -0.164 0.000 0.753 137 L CB -0.873 40.947 42.059 -0.399 0.000 0.890 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 L N -1.488 119.714 121.223 -0.035 0.000 2.079 138 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 138 L C 2.565 179.470 176.870 0.057 0.000 1.081 138 L CA 1.235 56.080 54.840 0.008 0.000 0.752 138 L CB -0.706 41.345 42.059 -0.014 0.000 0.896 138 L HN 0.316 nan 8.230 nan 0.000 0.433 139 A N -0.091 122.764 122.820 0.058 0.000 1.898 139 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 139 A C 2.484 180.147 177.584 0.131 0.000 1.181 139 A CA 1.785 53.871 52.037 0.082 0.000 0.620 139 A CB -0.670 18.371 19.000 0.069 0.000 0.819 139 A HN 0.519 nan 8.150 nan 0.000 0.442 140 S N -0.426 115.375 115.700 0.168 0.000 2.474 140 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 140 S C 1.866 176.652 174.600 0.311 0.000 0.997 140 S CA 1.216 59.559 58.200 0.238 0.000 0.949 140 S CB -0.792 62.644 63.200 0.392 0.000 0.766 140 S HN 0.626 nan 8.310 nan 0.000 0.517 141 G N 1.709 110.677 108.800 0.281 0.000 2.394 141 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 141 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 141 G C 1.577 176.655 174.900 0.297 0.000 1.165 141 G CA 0.907 46.209 45.100 0.338 0.000 0.784 141 G HN 0.832 nan 8.290 nan 0.000 0.535 142 V N 0.908 120.943 119.914 0.202 0.000 2.453 142 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 142 V C 2.814 179.046 176.094 0.230 0.000 1.048 142 V CA 2.615 65.021 62.300 0.177 0.000 1.049 142 V CB -0.475 31.411 31.823 0.105 0.000 0.672 142 V HN 0.446 nan 8.190 nan 0.000 0.457 143 S N 0.330 116.169 115.700 0.230 0.000 2.387 143 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 143 S C 2.127 176.856 174.600 0.215 0.000 1.026 143 S CA 1.573 59.949 58.200 0.294 0.000 0.972 143 S CB -0.808 62.531 63.200 0.231 0.000 0.814 143 S HN 0.644 nan 8.310 nan 0.000 0.477 144 I N 1.653 122.310 120.570 0.144 0.000 2.493 144 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 144 I C 1.977 178.236 176.117 0.236 0.000 1.160 144 I CA 1.233 62.581 61.300 0.080 0.000 1.445 144 I CB -0.334 37.614 38.000 -0.086 0.000 1.086 144 I HN 0.311 nan 8.210 nan 0.000 0.433 145 T N 0.049 114.788 114.554 0.309 0.000 2.812 145 T HA -0.208 4.142 4.350 -0.000 0.000 0.264 145 T C 1.276 176.239 174.700 0.439 0.000 1.042 145 T CA 1.362 63.700 62.100 0.397 0.000 1.140 145 T CB -0.413 68.647 68.868 0.320 0.000 0.870 145 T HN 0.637 nan 8.240 nan 0.000 0.445 146 W N 2.836 124.220 121.300 0.141 0.000 2.338 146 W HA -0.036 4.624 4.660 -0.000 0.000 0.304 146 W C 2.435 179.037 176.519 0.138 0.000 1.212 146 W CA 0.759 58.154 57.345 0.084 0.000 1.264 146 W CB -1.101 28.373 29.460 0.023 0.000 1.142 146 W HN 0.246 nan 8.180 nan 0.000 0.512 147 A N -0.244 122.553 122.820 -0.038 0.000 1.865 147 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 147 A C 2.002 179.542 177.584 -0.073 0.000 1.191 147 A CA 2.291 54.205 52.037 -0.204 0.000 0.623 147 A CB -1.610 17.362 19.000 -0.046 0.000 0.826 147 A HN 0.527 nan 8.150 nan 0.000 0.444 148 H N -0.802 118.332 119.070 0.108 0.000 2.352 148 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 148 H C 1.898 177.205 175.328 -0.036 0.000 1.097 148 H CA 2.330 58.419 56.048 0.067 0.000 1.311 148 H CB -0.392 29.581 29.762 0.352 0.000 1.377 148 H HN 0.681 nan 8.280 nan 0.000 0.504 149 H N -1.198 117.868 119.070 -0.005 0.000 2.428 149 H HA 0.022 4.578 4.556 -0.000 0.000 0.296 149 H C 2.466 177.767 175.328 -0.045 0.000 1.062 149 H CA 1.402 57.426 56.048 -0.040 0.000 1.350 149 H CB 0.142 29.971 29.762 0.112 0.000 1.403 149 H HN 0.232 nan 8.280 nan 0.000 0.533 150 S N 0.209 115.956 115.700 0.078 0.000 2.368 150 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 150 S C 2.118 176.651 174.600 -0.112 0.000 1.029 150 S CA 0.952 59.166 58.200 0.024 0.000 0.988 150 S CB -0.340 62.844 63.200 -0.025 0.000 0.838 150 S HN 0.233 nan 8.310 nan 0.000 0.462 151 L N 2.156 123.220 121.223 -0.264 0.000 2.013 151 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 151 L C 2.086 178.808 176.870 -0.245 0.000 1.073 151 L CA 1.875 56.503 54.840 -0.354 0.000 0.753 151 L CB -0.654 40.989 42.059 -0.693 0.000 0.890 151 L HN 0.321 nan 8.230 nan 0.000 0.432 152 M N -1.335 118.102 119.600 -0.272 0.000 2.374 152 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 152 M C 1.232 177.491 176.300 -0.068 0.000 1.067 152 M CA 1.294 56.505 55.300 -0.148 0.000 1.103 152 M CB -0.391 32.064 32.600 -0.241 0.000 1.402 152 M HN 0.295 nan 8.290 nan 0.000 0.444 153 E N 0.339 120.505 120.200 -0.057 0.000 2.444 153 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 153 E C 0.960 177.556 176.600 -0.007 0.000 1.041 153 E CA 0.005 56.400 56.400 -0.007 0.000 0.883 153 E CB 0.215 29.935 29.700 0.033 0.000 1.024 153 E HN 0.620 nan 8.360 nan 0.000 0.470 154 G N 2.639 111.423 108.800 -0.026 0.000 2.203 154 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 154 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 154 G C 0.020 174.901 174.900 -0.033 0.000 1.012 154 G CA 0.549 45.638 45.100 -0.019 0.000 0.749 154 G HN 0.319 nan 8.290 nan 0.000 0.512 155 D N 0.091 120.465 120.400 -0.044 0.000 2.558 155 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 155 D C 1.692 177.932 176.300 -0.100 0.000 1.143 155 D CA -0.511 53.452 54.000 -0.062 0.000 1.010 155 D CB -0.018 40.782 40.800 0.000 0.000 1.068 155 D HN 0.413 nan 8.370 nan 0.000 0.511 156 R N 2.864 123.296 120.500 -0.114 0.000 2.136 156 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 156 R C 1.836 178.033 176.300 -0.172 0.000 1.131 156 R CA 1.651 57.654 56.100 -0.162 0.000 0.937 156 R CB 0.051 30.259 30.300 -0.155 0.000 0.863 156 R HN 0.289 nan 8.270 nan 0.000 0.435 157 K N -0.891 119.421 120.400 -0.147 0.000 2.032 157 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 157 K C 2.160 178.761 176.600 0.002 0.000 1.048 157 K CA 1.942 58.168 56.287 -0.102 0.000 0.927 157 K CB -0.196 32.239 32.500 -0.108 0.000 0.712 157 K HN 0.355 nan 8.250 nan 0.000 0.441 158 H N 0.039 119.064 119.070 -0.076 0.000 2.353 158 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 158 H C 1.939 177.041 175.328 -0.378 0.000 1.090 158 H CA 1.413 57.399 56.048 -0.104 0.000 1.327 158 H CB -0.280 29.543 29.762 0.102 0.000 1.383 158 H HN 0.237 nan 8.280 nan 0.000 0.508 159 M N 0.077 119.560 119.600 -0.194 0.000 2.117 159 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 159 M C 1.751 177.886 176.300 -0.275 0.000 1.065 159 M CA 1.179 56.282 55.300 -0.328 0.000 1.114 159 M CB -0.432 31.977 32.600 -0.317 0.000 1.361 159 M HN 0.194 nan 8.290 nan 0.000 0.408 160 L N 0.628 121.734 121.223 -0.196 0.000 2.056 160 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 160 L C 2.557 179.456 176.870 0.048 0.000 1.078 160 L CA 1.828 56.615 54.840 -0.088 0.000 0.749 160 L CB -1.259 40.685 42.059 -0.191 0.000 0.901 160 L HN 0.462 nan 8.230 nan 0.000 0.433 161 Q N -1.128 118.628 119.800 -0.073 0.000 2.050 161 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 161 Q C 2.129 178.023 176.000 -0.176 0.000 0.980 161 Q CA 1.818 57.593 55.803 -0.048 0.000 0.840 161 Q CB 0.000 28.739 28.738 0.002 0.000 0.898 161 Q HN 0.519 nan 8.270 nan 0.000 0.424 162 A N 0.829 123.262 122.820 -0.645 0.000 1.930 162 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 162 A C 2.026 179.449 177.584 -0.268 0.000 1.175 162 A CA 0.825 52.416 52.037 -0.743 0.000 0.627 162 A CB -0.689 17.506 19.000 -1.341 0.000 0.815 162 A HN 0.498 nan 8.150 nan 0.000 0.443 163 L N -1.769 119.355 121.223 -0.165 0.000 2.131 163 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 163 L C 2.390 179.201 176.870 -0.098 0.000 1.092 163 L CA 1.568 56.379 54.840 -0.050 0.000 0.759 163 L CB -0.300 41.839 42.059 0.133 0.000 0.903 163 L HN 0.552 nan 8.230 nan 0.000 0.435 164 F N 0.601 120.428 119.950 -0.204 0.000 2.098 164 F HA -0.193 4.333 4.527 -0.000 0.000 0.294 164 F C 2.213 177.872 175.800 -0.235 0.000 1.107 164 F CA 1.465 59.264 58.000 -0.337 0.000 1.234 164 F CB -0.230 38.621 39.000 -0.248 0.000 1.002 164 F HN -0.090 nan 8.300 nan 0.000 0.472 165 I N -0.060 120.410 120.570 -0.168 0.000 2.151 165 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 165 I C 2.275 178.243 176.117 -0.249 0.000 1.080 165 I CA 1.954 63.135 61.300 -0.199 0.000 1.339 165 I CB -0.956 37.073 38.000 0.048 0.000 1.039 165 I HN 0.181 nan 8.210 nan 0.000 0.409 166 T N 1.202 115.629 114.554 -0.212 0.000 2.665 166 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 166 T C 1.904 176.377 174.700 -0.379 0.000 1.035 166 T CA 1.612 63.560 62.100 -0.254 0.000 1.151 166 T CB -0.341 68.333 68.868 -0.324 0.000 0.862 166 T HN 0.252 nan 8.240 nan 0.000 0.438 167 I N 1.525 121.822 120.570 -0.456 0.000 2.163 167 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 167 I C 3.015 178.910 176.117 -0.371 0.000 1.085 167 I CA 1.758 62.780 61.300 -0.462 0.000 1.347 167 I CB -0.760 36.956 38.000 -0.475 0.000 1.044 167 I HN 0.432 nan 8.210 nan 0.000 0.408 168 T N -0.270 114.001 114.554 -0.472 0.000 2.833 168 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 168 T C 1.860 176.486 174.700 -0.124 0.000 1.054 168 T CA 0.968 62.855 62.100 -0.355 0.000 1.135 168 T CB -0.560 68.005 68.868 -0.504 0.000 0.869 168 T HN 0.282 nan 8.240 nan 0.000 0.466 169 L N 0.760 121.936 121.223 -0.078 0.000 2.093 169 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 169 L C 3.195 180.168 176.870 0.171 0.000 1.085 169 L CA 1.276 56.178 54.840 0.103 0.000 0.755 169 L CB -1.000 41.118 42.059 0.099 0.000 0.904 169 L HN 0.496 nan 8.230 nan 0.000 0.435 170 G N -0.575 108.296 108.800 0.118 0.000 2.422 170 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 170 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 170 G C 1.593 176.603 174.900 0.183 0.000 1.146 170 G CA 0.770 46.019 45.100 0.249 0.000 0.769 170 G HN 0.180 nan 8.290 nan 0.000 0.547 171 V N -0.198 119.770 119.914 0.090 0.000 2.379 171 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 171 V C 2.266 178.456 176.094 0.160 0.000 1.044 171 V CA 1.467 63.820 62.300 0.089 0.000 1.036 171 V CB -0.623 31.205 31.823 0.009 0.000 0.664 171 V HN 0.453 nan 8.190 nan 0.000 0.453 172 Y N 0.587 120.892 120.300 0.009 0.000 2.128 172 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 172 Y C 2.279 178.196 175.900 0.027 0.000 1.154 172 Y CA 1.717 59.817 58.100 0.000 0.000 1.149 172 Y CB -0.839 37.612 38.460 -0.015 0.000 0.976 172 Y HN 0.325 nan 8.280 nan 0.000 0.505 173 F N 0.566 120.425 119.950 -0.152 0.000 2.134 173 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 173 F C 2.238 177.905 175.800 -0.221 0.000 1.097 173 F CA 2.395 60.215 58.000 -0.301 0.000 1.264 173 F CB -0.866 37.969 39.000 -0.276 0.000 1.001 173 F HN -0.007 nan 8.300 nan 0.000 0.479 174 T N 1.926 116.625 114.554 0.242 0.000 2.652 174 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 174 T C 2.135 176.801 174.700 -0.057 0.000 1.039 174 T CA 2.043 64.215 62.100 0.121 0.000 1.153 174 T CB -0.643 68.306 68.868 0.135 0.000 0.863 174 T HN 0.260 nan 8.240 nan 0.000 0.428 175 L N 0.306 121.511 121.223 -0.029 0.000 1.994 175 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 175 L C 2.604 179.402 176.870 -0.121 0.000 1.071 175 L CA 1.232 56.049 54.840 -0.039 0.000 0.745 175 L CB -0.766 41.314 42.059 0.034 0.000 0.892 175 L HN 0.215 nan 8.230 nan 0.000 0.431 176 L N -0.503 120.587 121.223 -0.222 0.000 2.013 176 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 176 L C 2.766 179.443 176.870 -0.322 0.000 1.073 176 L CA 1.374 56.031 54.840 -0.304 0.000 0.753 176 L CB -0.429 41.315 42.059 -0.525 0.000 0.890 176 L HN 0.317 nan 8.230 nan 0.000 0.432 177 Q N -0.261 119.239 119.800 -0.501 0.000 2.119 177 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 177 Q C 2.152 177.930 176.000 -0.370 0.000 0.972 177 Q CA 1.825 57.319 55.803 -0.515 0.000 0.847 177 Q CB -0.202 28.100 28.738 -0.727 0.000 0.903 177 Q HN 0.460 nan 8.270 nan 0.000 0.433 178 A N -0.185 122.481 122.820 -0.258 0.000 1.902 178 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 178 A C 2.265 179.876 177.584 0.045 0.000 1.181 178 A CA 2.146 54.111 52.037 -0.119 0.000 0.623 178 A CB -1.143 17.826 19.000 -0.052 0.000 0.818 178 A HN 0.575 nan 8.150 nan 0.000 0.443 179 S N -0.500 115.215 115.700 0.024 0.000 2.368 179 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 179 S C 1.734 176.444 174.600 0.183 0.000 1.029 179 S CA 1.419 59.685 58.200 0.110 0.000 0.988 179 S CB -0.436 62.797 63.200 0.056 0.000 0.838 179 S HN 0.505 nan 8.310 nan 0.000 0.462 180 E N 0.624 120.907 120.200 0.138 0.000 2.097 180 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 180 E C 1.895 178.727 176.600 0.385 0.000 1.000 180 E CA 1.317 57.853 56.400 0.226 0.000 0.804 180 E CB -0.583 29.261 29.700 0.240 0.000 0.740 180 E HN 0.659 nan 8.360 nan 0.000 0.454 181 Y N -0.107 120.333 120.300 0.233 0.000 2.097 181 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 181 Y C 2.361 178.376 175.900 0.192 0.000 1.152 181 Y CA 0.939 59.234 58.100 0.324 0.000 1.136 181 Y CB -1.260 37.405 38.460 0.341 0.000 0.975 181 Y HN 0.182 nan 8.280 nan 0.000 0.498 182 Y N 0.967 121.412 120.300 0.242 0.000 2.274 182 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 182 Y C 2.010 177.942 175.900 0.054 0.000 1.145 182 Y CA 1.678 59.844 58.100 0.109 0.000 1.203 182 Y CB 0.016 38.526 38.460 0.085 0.000 0.984 182 Y HN 0.058 nan 8.280 nan 0.000 0.533 183 E N 0.275 120.513 120.200 0.063 0.000 2.447 183 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 183 E C 0.661 177.194 176.600 -0.112 0.000 1.028 183 E CA 0.546 56.919 56.400 -0.045 0.000 0.876 183 E CB -0.238 29.498 29.700 0.061 0.000 0.885 183 E HN 0.339 nan 8.360 nan 0.000 0.500 184 A N 3.518 126.265 122.820 -0.121 0.000 2.548 184 A HA 0.059 4.379 4.320 -0.000 0.000 0.247 184 A C -1.328 176.020 177.584 -0.393 0.000 1.067 184 A CA -0.647 51.181 52.037 -0.348 0.000 0.757 184 A CB 0.015 18.727 19.000 -0.480 0.000 0.996 184 A HN -0.060 nan 8.150 nan 0.000 0.504 185 P HA 0.129 nan 4.420 nan 0.000 0.253 185 P C -0.590 176.691 177.300 -0.032 0.000 1.281 185 P CA 0.459 63.478 63.100 -0.135 0.000 0.792 185 P CB -0.560 31.140 31.700 0.001 0.000 1.193 186 F N -1.666 118.278 119.950 -0.010 0.000 2.643 186 F HA 0.773 5.300 4.527 -0.000 0.000 0.314 186 F C -0.168 175.668 175.800 0.061 0.000 1.096 186 F CA -1.127 56.876 58.000 0.004 0.000 0.953 186 F CB 0.860 39.845 39.000 -0.025 0.000 1.345 186 F HN -0.256 nan 8.300 nan 0.000 0.468 187 T N -2.025 112.666 114.554 0.227 0.000 2.831 187 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 187 T C 0.703 175.409 174.700 0.010 0.000 1.070 187 T CA -0.541 61.495 62.100 -0.106 0.000 1.010 187 T CB 1.224 69.993 68.868 -0.165 0.000 1.264 187 T HN 0.656 nan 8.240 nan 0.000 0.532 188 I N 0.983 121.397 120.570 -0.260 0.000 2.264 188 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 188 I C 2.546 178.697 176.117 0.056 0.000 1.111 188 I CA 1.730 63.026 61.300 -0.008 0.000 1.382 188 I CB -1.121 36.830 38.000 -0.081 0.000 1.060 188 I HN 0.769 nan 8.210 nan 0.000 0.418 189 S N -0.557 115.140 115.700 -0.004 0.000 2.603 189 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 189 S C 0.681 175.303 174.600 0.037 0.000 0.972 189 S CA 0.206 58.410 58.200 0.007 0.000 0.935 189 S CB -0.707 62.477 63.200 -0.028 0.000 0.769 189 S HN 0.351 nan 8.310 nan 0.000 0.536 190 D N 2.943 123.393 120.400 0.083 0.000 2.801 190 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 190 D C 1.319 177.660 176.300 0.070 0.000 1.128 190 D CA 0.786 54.829 54.000 0.071 0.000 1.003 190 D CB -0.262 40.597 40.800 0.100 0.000 1.110 190 D HN 0.490 nan 8.370 nan 0.000 0.477 191 G N -0.164 108.671 108.800 0.058 0.000 2.601 191 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 191 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 191 G C 1.053 176.027 174.900 0.124 0.000 1.289 191 G CA -0.150 44.991 45.100 0.067 0.000 0.920 191 G HN 0.362 nan 8.290 nan 0.000 0.571 192 V N -0.070 119.936 119.914 0.153 0.000 2.667 192 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 192 V C 2.207 178.489 176.094 0.313 0.000 1.065 192 V CA 2.860 65.294 62.300 0.224 0.000 1.083 192 V CB -0.767 31.205 31.823 0.250 0.000 0.692 192 V HN 0.716 nan 8.190 nan 0.000 0.468 193 Y N 1.407 121.785 120.300 0.129 0.000 2.114 193 Y HA -0.058 4.492 4.550 -0.000 0.000 0.284 193 Y C 2.295 178.238 175.900 0.071 0.000 1.143 193 Y CA 2.103 60.246 58.100 0.072 0.000 1.135 193 Y CB -0.838 37.374 38.460 -0.413 0.000 0.980 193 Y HN 0.241 nan 8.280 nan 0.000 0.499 194 G N -1.029 107.943 108.800 0.286 0.000 2.422 194 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 194 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 194 G C 1.789 176.925 174.900 0.394 0.000 1.146 194 G CA 1.065 46.404 45.100 0.399 0.000 0.769 194 G HN 0.455 nan 8.290 nan 0.000 0.547 195 S N 0.100 115.957 115.700 0.263 0.000 2.343 195 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 195 S C 2.447 177.169 174.600 0.203 0.000 1.033 195 S CA 1.704 60.036 58.200 0.220 0.000 1.014 195 S CB -0.776 62.526 63.200 0.170 0.000 0.915 195 S HN 0.403 nan 8.310 nan 0.000 0.435 196 T N 1.339 116.009 114.554 0.193 0.000 2.699 196 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 196 T C 1.381 176.115 174.700 0.058 0.000 1.036 196 T CA 1.554 63.755 62.100 0.169 0.000 1.147 196 T CB -0.379 68.656 68.868 0.278 0.000 0.862 196 T HN 0.380 nan 8.240 nan 0.000 0.446 197 F N 0.311 120.153 119.950 -0.180 0.000 2.074 197 F HA 0.093 4.620 4.527 -0.000 0.000 0.290 197 F C 1.753 177.376 175.800 -0.295 0.000 1.118 197 F CA 1.123 58.902 58.000 -0.368 0.000 1.199 197 F CB -0.534 38.119 39.000 -0.579 0.000 1.012 197 F HN 0.120 nan 8.300 nan 0.000 0.472 198 F N 0.516 120.665 119.950 0.332 0.000 2.161 198 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 198 F C 2.592 178.392 175.800 -0.001 0.000 1.089 198 F CA 1.833 59.906 58.000 0.122 0.000 1.282 198 F CB -1.241 37.797 39.000 0.062 0.000 1.010 198 F HN 0.060 nan 8.300 nan 0.000 0.485 199 V N -1.393 118.581 119.914 0.100 0.000 2.488 199 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 199 V C 2.208 178.178 176.094 -0.207 0.000 1.046 199 V CA 1.399 63.662 62.300 -0.062 0.000 1.053 199 V CB -1.078 30.707 31.823 -0.063 0.000 0.679 199 V HN 0.171 nan 8.190 nan 0.000 0.458 200 A N 1.889 124.552 122.820 -0.262 0.000 1.841 200 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 200 A C 2.566 180.142 177.584 -0.014 0.000 1.195 200 A CA 2.912 54.780 52.037 -0.281 0.000 0.611 200 A CB -1.537 17.243 19.000 -0.366 0.000 0.835 200 A HN 0.821 nan 8.150 nan 0.000 0.443 201 T N -2.565 111.930 114.554 -0.098 0.000 2.881 201 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 201 T C 1.767 176.682 174.700 0.359 0.000 1.068 201 T CA 1.615 63.779 62.100 0.106 0.000 1.131 201 T CB -0.667 68.122 68.868 -0.131 0.000 0.871 201 T HN 0.427 nan 8.240 nan 0.000 0.479 202 G N 0.239 109.210 108.800 0.285 0.000 2.404 202 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 202 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 202 G C 1.175 176.228 174.900 0.255 0.000 1.189 202 G CA 0.190 45.486 45.100 0.326 0.000 0.789 202 G HN 0.442 nan 8.290 nan 0.000 0.533 203 F N 0.791 120.857 119.950 0.193 0.000 2.171 203 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 203 F C 2.440 178.586 175.800 0.576 0.000 1.090 203 F CA 1.558 59.726 58.000 0.280 0.000 1.293 203 F CB -0.582 38.384 39.000 -0.056 0.000 1.013 203 F HN 0.376 nan 8.300 nan 0.000 0.486 204 H N -0.754 118.719 119.070 0.671 0.000 2.353 204 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 204 H C 2.444 178.019 175.328 0.411 0.000 1.090 204 H CA 1.717 58.079 56.048 0.523 0.000 1.327 204 H CB -0.730 29.226 29.762 0.323 0.000 1.383 204 H HN 0.186 nan 8.280 nan 0.000 0.508 205 G N 0.841 109.848 108.800 0.344 0.000 2.446 205 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 205 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 205 G C 1.679 176.686 174.900 0.178 0.000 1.168 205 G CA 0.917 46.155 45.100 0.229 0.000 0.771 205 G HN 0.465 nan 8.290 nan 0.000 0.551 206 L N 0.097 121.480 121.223 0.267 0.000 2.079 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 206 L C 2.540 179.549 176.870 0.232 0.000 1.081 206 L CA 1.902 56.884 54.840 0.238 0.000 0.752 206 L CB -0.686 41.536 42.059 0.272 0.000 0.896 206 L HN 0.356 nan 8.230 nan 0.000 0.433 207 H N -1.783 117.434 119.070 0.244 0.000 2.423 207 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 207 H C 2.238 177.650 175.328 0.139 0.000 1.075 207 H CA 1.546 57.755 56.048 0.269 0.000 1.342 207 H CB 0.184 30.112 29.762 0.276 0.000 1.395 207 H HN 0.288 nan 8.280 nan 0.000 0.530 208 V N 1.197 121.117 119.914 0.011 0.000 2.515 208 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 208 V C 2.494 178.701 176.094 0.189 0.000 1.058 208 V CA 1.172 63.451 62.300 -0.036 0.000 1.064 208 V CB -0.323 31.329 31.823 -0.285 0.000 0.675 208 V HN 0.317 nan 8.190 nan 0.000 0.461 209 I N -0.489 120.177 120.570 0.160 0.000 2.286 209 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 209 I C 2.234 178.454 176.117 0.172 0.000 1.104 209 I CA 1.608 63.000 61.300 0.153 0.000 1.397 209 I CB -0.235 37.836 38.000 0.119 0.000 1.072 209 I HN 0.223 nan 8.210 nan 0.000 0.417 210 I N 0.766 121.454 120.570 0.196 0.000 2.286 210 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 210 I C 2.576 178.853 176.117 0.266 0.000 1.115 210 I CA 1.553 62.962 61.300 0.181 0.000 1.392 210 I CB -0.720 37.383 38.000 0.171 0.000 1.065 210 I HN 0.260 nan 8.210 nan 0.000 0.418 211 G N -0.398 108.685 108.800 0.470 0.000 2.421 211 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 211 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 211 G C 1.748 176.856 174.900 0.347 0.000 1.143 211 G CA 0.593 46.062 45.100 0.615 0.000 0.784 211 G HN 0.313 nan 8.290 nan 0.000 0.541 212 S N 0.328 116.183 115.700 0.259 0.000 2.371 212 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 212 S C 2.710 177.333 174.600 0.037 0.000 1.029 212 S CA 1.791 60.011 58.200 0.033 0.000 0.978 212 S CB -0.404 62.831 63.200 0.059 0.000 0.833 212 S HN 0.675 nan 8.310 nan 0.000 0.466 213 T N 0.167 114.780 114.554 0.099 0.000 2.915 213 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 213 T C 1.575 176.357 174.700 0.138 0.000 1.071 213 T CA 0.668 62.824 62.100 0.093 0.000 1.132 213 T CB -0.454 68.458 68.868 0.073 0.000 0.878 213 T HN 0.233 nan 8.240 nan 0.000 0.479 214 F N 2.132 122.038 119.950 -0.073 0.000 2.113 214 F HA 0.238 4.765 4.527 -0.000 0.000 0.297 214 F C 1.977 177.716 175.800 -0.103 0.000 1.103 214 F CA 0.270 58.187 58.000 -0.138 0.000 1.248 214 F CB -0.936 37.946 39.000 -0.196 0.000 0.999 214 F HN 0.163 nan 8.300 nan 0.000 0.475 215 L N -0.451 120.746 121.223 -0.043 0.000 2.131 215 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 215 L C 2.524 179.391 176.870 -0.005 0.000 1.092 215 L CA 0.993 55.721 54.840 -0.187 0.000 0.759 215 L CB -0.564 41.259 42.059 -0.393 0.000 0.903 215 L HN 0.106 nan 8.230 nan 0.000 0.435 216 I N -1.044 119.555 120.570 0.049 0.000 2.142 216 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 216 I C 2.489 178.803 176.117 0.329 0.000 1.078 216 I CA 1.085 62.477 61.300 0.154 0.000 1.343 216 I CB -0.281 37.816 38.000 0.162 0.000 1.046 216 I HN -0.019 nan 8.210 nan 0.000 0.405 217 V N 0.464 120.551 119.914 0.289 0.000 2.278 217 V HA -0.396 3.724 4.120 -0.000 0.000 0.251 217 V C 2.619 178.894 176.094 0.302 0.000 1.062 217 V CA 2.164 64.645 62.300 0.302 0.000 1.038 217 V CB -0.705 31.258 31.823 0.233 0.000 0.646 217 V HN 0.594 nan 8.190 nan 0.000 0.447 218 C N -1.001 118.470 119.300 0.284 0.000 2.413 218 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 218 C C 2.506 177.683 174.990 0.311 0.000 1.265 218 C CA 1.121 60.355 59.018 0.360 0.000 1.752 218 C CB -1.275 26.630 27.740 0.275 0.000 1.998 218 C HN 0.654 nan 8.230 nan 0.000 0.489 219 F N 0.892 120.867 119.950 0.041 0.000 2.069 219 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 219 F C 1.958 177.616 175.800 -0.237 0.000 1.113 219 F CA 1.796 59.710 58.000 -0.142 0.000 1.214 219 F CB -0.661 38.164 39.000 -0.291 0.000 0.978 219 F HN 0.180 nan 8.300 nan 0.000 0.474 220 F N 0.390 120.360 119.950 0.033 0.000 2.186 220 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 220 F C 2.527 178.138 175.800 -0.313 0.000 1.090 220 F CA 1.356 59.276 58.000 -0.134 0.000 1.307 220 F CB -0.740 38.256 39.000 -0.006 0.000 1.019 220 F HN -0.163 nan 8.300 nan 0.000 0.489 221 R N -0.196 120.208 120.500 -0.159 0.000 2.096 221 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 221 R C 2.141 178.038 176.300 -0.672 0.000 1.127 221 R CA 1.590 57.343 56.100 -0.579 0.000 0.968 221 R CB -0.471 29.541 30.300 -0.479 0.000 0.861 221 R HN 0.275 nan 8.270 nan 0.000 0.440 222 Q N 1.073 120.597 119.800 -0.460 0.000 2.083 222 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 222 Q C 1.956 177.618 176.000 -0.563 0.000 0.969 222 Q CA 1.237 56.793 55.803 -0.411 0.000 0.838 222 Q CB -0.186 28.413 28.738 -0.231 0.000 0.900 222 Q HN 0.306 nan 8.270 nan 0.000 0.436 223 L N 0.183 121.055 121.223 -0.586 0.000 2.127 223 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 223 L C 1.588 178.235 176.870 -0.373 0.000 1.089 223 L CA 1.450 55.969 54.840 -0.536 0.000 0.757 223 L CB -0.197 41.603 42.059 -0.432 0.000 0.899 223 L HN 0.219 nan 8.230 nan 0.000 0.434 224 K N -0.640 119.590 120.400 -0.284 0.000 2.437 224 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 224 K C -0.177 176.546 176.600 0.205 0.000 1.024 224 K CA -0.155 56.108 56.287 -0.039 0.000 1.148 224 K CB 0.217 32.605 32.500 -0.185 0.000 0.860 224 K HN 0.035 nan 8.250 nan 0.000 0.515 225 F N -0.560 119.322 119.950 -0.115 0.000 3.034 225 F HA -0.337 4.190 4.527 -0.000 0.000 0.286 225 F C 1.113 176.922 175.800 0.016 0.000 0.804 225 F CA 0.638 58.614 58.000 -0.041 0.000 1.161 225 F CB -2.662 36.336 39.000 -0.003 0.000 1.317 225 F HN 0.448 nan 8.300 nan 0.000 0.453 226 H N -1.658 117.312 119.070 -0.167 0.000 2.352 226 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 226 H C 0.832 176.010 175.328 -0.250 0.000 1.097 226 H CA 0.880 56.749 56.048 -0.297 0.000 1.311 226 H CB 0.033 29.460 29.762 -0.559 0.000 1.377 226 H HN 0.081 nan 8.280 nan 0.000 0.504 227 F N 1.563 121.586 119.950 0.122 0.000 2.412 227 F HA 0.137 4.664 4.527 -0.000 0.000 0.348 227 F C 1.057 176.909 175.800 0.086 0.000 1.102 227 F CA -0.761 57.292 58.000 0.089 0.000 1.196 227 F CB 0.820 39.836 39.000 0.026 0.000 1.144 227 F HN -0.079 nan 8.300 nan 0.000 0.541 228 T N -2.236 112.517 114.554 0.332 0.000 2.945 228 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 228 T C 1.047 175.911 174.700 0.274 0.000 1.025 228 T CA -0.212 62.022 62.100 0.223 0.000 1.039 228 T CB 1.426 70.387 68.868 0.155 0.000 1.068 228 T HN 0.585 nan 8.240 nan 0.000 0.497 229 S N 1.194 116.999 115.700 0.175 0.000 2.462 229 S HA -0.170 4.300 4.470 -0.000 0.000 0.243 229 S C 1.210 175.941 174.600 0.220 0.000 1.003 229 S CA 1.418 59.712 58.200 0.156 0.000 0.970 229 S CB -0.708 62.535 63.200 0.072 0.000 0.762 229 S HN 0.816 nan 8.310 nan 0.000 0.510 230 N N -0.556 118.235 118.700 0.151 0.000 2.257 230 N HA 0.210 4.950 4.740 -0.000 0.000 0.200 230 N C -0.259 175.160 175.510 -0.152 0.000 1.163 230 N CA -0.123 52.933 53.050 0.011 0.000 0.891 230 N CB 0.592 39.100 38.487 0.035 0.000 1.067 230 N HN 0.635 nan 8.380 nan 0.000 0.497 231 H N -0.165 118.801 119.070 -0.173 0.000 2.887 231 H HA 0.242 4.798 4.556 -0.000 0.000 0.300 231 H C -1.087 174.233 175.328 -0.013 0.000 1.038 231 H CA -0.724 55.237 56.048 -0.146 0.000 1.352 231 H CB 0.131 29.899 29.762 0.010 0.000 1.473 231 H HN 0.248 nan 8.280 nan 0.000 0.503 232 H N 3.024 122.312 119.070 0.364 0.000 3.083 232 H HA 0.056 4.612 4.556 -0.000 0.000 0.217 232 H C -0.054 175.341 175.328 0.113 0.000 1.397 232 H CA -0.747 55.422 56.048 0.202 0.000 1.248 232 H CB -1.239 28.376 29.762 -0.245 0.000 2.199 232 H HN 0.481 nan 8.280 nan 0.000 0.521 233 F N 2.121 122.187 119.950 0.193 0.000 2.126 233 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 233 F C 2.367 178.174 175.800 0.013 0.000 1.096 233 F CA 2.184 60.207 58.000 0.039 0.000 1.255 233 F CB -0.420 38.612 39.000 0.053 0.000 0.997 233 F HN 0.532 nan 8.300 nan 0.000 0.479 234 G N -0.439 108.479 108.800 0.196 0.000 2.503 234 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.221 234 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.221 234 G C 1.653 176.432 174.900 -0.202 0.000 1.131 234 G CA 1.154 46.341 45.100 0.144 0.000 0.756 234 G HN 0.472 nan 8.290 nan 0.000 0.572 235 F N 1.350 121.003 119.950 -0.495 0.000 2.149 235 F HA 0.114 4.641 4.527 -0.000 0.000 0.294 235 F C 2.722 178.078 175.800 -0.739 0.000 1.095 235 F CA 1.411 59.002 58.000 -0.683 0.000 1.276 235 F CB -0.057 38.417 39.000 -0.876 0.000 1.023 235 F HN 0.142 nan 8.300 nan 0.000 0.480 236 E N 0.760 120.577 120.200 -0.639 0.000 2.070 236 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 236 E C 2.379 178.028 176.600 -1.585 0.000 1.004 236 E CA 1.420 57.194 56.400 -1.043 0.000 0.805 236 E CB -0.855 28.286 29.700 -0.931 0.000 0.744 236 E HN 0.501 nan 8.360 nan 0.000 0.451 237 A N 1.582 123.479 122.820 -1.538 0.000 1.851 237 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 237 A C 2.600 179.780 177.584 -0.674 0.000 1.195 237 A CA 2.125 53.543 52.037 -1.031 0.000 0.622 237 A CB -1.441 17.156 19.000 -0.671 0.000 0.831 237 A HN 0.362 nan 8.150 nan 0.000 0.444 238 G N -0.568 107.547 108.800 -1.142 0.000 2.503 238 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.221 238 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.221 238 G C 1.700 176.169 174.900 -0.718 0.000 1.131 238 G CA 1.855 46.110 45.100 -1.409 0.000 0.756 238 G HN 0.895 nan 8.290 nan 0.000 0.572 239 A N 0.015 122.329 122.820 -0.844 0.000 1.872 239 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 239 A C 2.196 179.723 177.584 -0.096 0.000 1.187 239 A CA 1.528 53.206 52.037 -0.598 0.000 0.614 239 A CB -0.594 17.941 19.000 -0.776 0.000 0.826 239 A HN 0.433 nan 8.150 nan 0.000 0.442 240 W N -1.244 119.979 121.300 -0.129 0.000 2.358 240 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 240 W C 2.173 178.803 176.519 0.185 0.000 1.208 240 W CA 0.792 58.187 57.345 0.083 0.000 1.274 240 W CB -1.584 27.920 29.460 0.073 0.000 1.138 240 W HN 0.545 nan 8.180 nan 0.000 0.515 241 Y N -0.935 119.549 120.300 0.307 0.000 2.145 241 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 241 Y C 2.634 178.742 175.900 0.346 0.000 1.145 241 Y CA 2.102 60.419 58.100 0.362 0.000 1.148 241 Y CB -0.969 37.721 38.460 0.383 0.000 0.981 241 Y HN -0.036 nan 8.280 nan 0.000 0.507 242 W N 0.131 121.480 121.300 0.082 0.000 2.350 242 W HA -0.274 4.386 4.660 -0.000 0.000 0.289 242 W C 1.853 178.298 176.519 -0.123 0.000 1.215 242 W CA 2.037 59.319 57.345 -0.104 0.000 1.236 242 W CB -0.253 29.028 29.460 -0.299 0.000 1.130 242 W HN 0.286 nan 8.180 nan 0.000 0.541 243 H N -0.881 118.256 119.070 0.112 0.000 2.395 243 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 243 H C 1.920 177.226 175.328 -0.037 0.000 1.070 243 H CA 1.529 57.579 56.048 0.004 0.000 1.356 243 H CB -1.185 28.638 29.762 0.102 0.000 1.401 243 H HN 0.199 nan 8.280 nan 0.000 0.524 244 F N 1.630 121.571 119.950 -0.015 0.000 2.120 244 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 244 F C 2.189 177.853 175.800 -0.227 0.000 1.095 244 F CA 0.921 58.848 58.000 -0.121 0.000 1.249 244 F CB -0.762 38.130 39.000 -0.179 0.000 0.995 244 F HN -0.140 nan 8.300 nan 0.000 0.480 245 V N 0.990 120.614 119.914 -0.483 0.000 2.343 245 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 245 V C 2.135 177.941 176.094 -0.480 0.000 1.051 245 V CA 2.232 64.135 62.300 -0.662 0.000 1.036 245 V CB -0.743 30.667 31.823 -0.689 0.000 0.654 245 V HN 0.327 nan 8.190 nan 0.000 0.451 246 D N 0.034 120.166 120.400 -0.447 0.000 2.084 246 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 246 D C 2.213 178.446 176.300 -0.112 0.000 0.990 246 D CA 1.389 55.231 54.000 -0.264 0.000 0.826 246 D CB -0.689 40.009 40.800 -0.169 0.000 0.971 246 D HN 0.312 nan 8.370 nan 0.000 0.453 247 V N 1.184 121.034 119.914 -0.106 0.000 2.282 247 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 247 V C 2.726 178.842 176.094 0.037 0.000 1.057 247 V CA 1.286 63.578 62.300 -0.012 0.000 1.032 247 V CB -0.622 31.233 31.823 0.053 0.000 0.645 247 V HN 0.060 nan 8.190 nan 0.000 0.447 248 V N -0.699 119.077 119.914 -0.229 0.000 2.407 248 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 248 V C 2.098 178.128 176.094 -0.106 0.000 1.055 248 V CA 2.350 64.483 62.300 -0.279 0.000 1.049 248 V CB -0.747 30.582 31.823 -0.823 0.000 0.662 248 V HN 0.828 nan 8.190 nan 0.000 0.455 249 W N 0.296 121.387 121.300 -0.349 0.000 2.374 249 W HA -0.124 4.536 4.660 -0.000 0.000 0.288 249 W C 1.985 178.420 176.519 -0.140 0.000 1.218 249 W CA 1.255 58.365 57.345 -0.391 0.000 1.245 249 W CB -0.137 29.081 29.460 -0.403 0.000 1.126 249 W HN 0.246 nan 8.180 nan 0.000 0.545 250 L N -0.279 120.851 121.223 -0.155 0.000 2.083 250 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 250 L C 2.485 179.180 176.870 -0.292 0.000 1.083 250 L CA 1.466 56.149 54.840 -0.262 0.000 0.752 250 L CB -1.183 40.723 42.059 -0.256 0.000 0.899 250 L HN -0.134 nan 8.230 nan 0.000 0.433 251 F N -0.192 119.659 119.950 -0.165 0.000 2.206 251 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 251 F C 2.361 178.184 175.800 0.038 0.000 1.090 251 F CA 0.961 58.903 58.000 -0.097 0.000 1.323 251 F CB -0.347 38.483 39.000 -0.284 0.000 1.028 251 F HN -0.072 nan 8.300 nan 0.000 0.492 252 L N -1.418 119.871 121.223 0.110 0.000 1.994 252 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 252 L C 2.397 179.118 176.870 -0.249 0.000 1.071 252 L CA 1.521 56.293 54.840 -0.113 0.000 0.745 252 L CB -0.834 41.014 42.059 -0.351 0.000 0.892 252 L HN 0.145 nan 8.230 nan 0.000 0.431 253 Y N 0.637 120.506 120.300 -0.717 0.000 2.030 253 Y HA -0.301 4.249 4.550 -0.000 0.000 0.274 253 Y C 2.485 178.313 175.900 -0.120 0.000 1.153 253 Y CA 2.064 59.786 58.100 -0.630 0.000 1.115 253 Y CB -0.631 37.311 38.460 -0.864 0.000 0.969 253 Y HN -0.164 nan 8.280 nan 0.000 0.488 254 V N -0.650 119.224 119.914 -0.067 0.000 2.392 254 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 254 V C 2.325 178.577 176.094 0.263 0.000 1.059 254 V CA 2.165 64.560 62.300 0.157 0.000 1.051 254 V CB -0.945 30.978 31.823 0.166 0.000 0.658 254 V HN 0.420 nan 8.190 nan 0.000 0.455 255 S N -0.436 115.366 115.700 0.170 0.000 2.341 255 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 255 S C 1.862 176.451 174.600 -0.019 0.000 1.034 255 S CA 1.202 59.503 58.200 0.169 0.000 0.964 255 S CB -0.121 63.129 63.200 0.083 0.000 0.882 255 S HN 0.453 nan 8.310 nan 0.000 0.469 256 I N -0.246 120.106 120.570 -0.363 0.000 2.339 256 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 256 I C 1.954 178.019 176.117 -0.087 0.000 1.096 256 I CA 1.159 62.156 61.300 -0.507 0.000 1.408 256 I CB -0.270 37.292 38.000 -0.729 0.000 1.092 256 I HN 0.230 nan 8.210 nan 0.000 0.423 257 Y N -0.966 119.265 120.300 -0.114 0.000 2.314 257 Y HA -0.219 4.331 4.550 -0.000 0.000 0.293 257 Y C 2.128 178.045 175.900 0.029 0.000 1.129 257 Y CA 1.388 59.463 58.100 -0.040 0.000 1.201 257 Y CB -0.116 38.196 38.460 -0.247 0.000 0.999 257 Y HN 0.248 nan 8.280 nan 0.000 0.541 258 W N -1.619 119.625 121.300 -0.094 0.000 3.008 258 W HA 0.025 4.685 4.660 -0.000 0.000 0.273 258 W C 2.074 178.634 176.519 0.068 0.000 1.012 258 W CA -0.185 57.113 57.345 -0.077 0.000 1.885 258 W CB -1.418 27.927 29.460 -0.192 0.000 1.150 258 W HN 0.128 nan 8.180 nan 0.000 0.564 259 W N 1.279 122.697 121.300 0.198 0.000 2.353 259 W HA 0.022 4.682 4.660 -0.000 0.000 0.319 259 W C 1.972 178.635 176.519 0.240 0.000 1.207 259 W CA 2.796 60.211 57.345 0.116 0.000 1.291 259 W CB -0.873 28.689 29.460 0.171 0.000 1.159 259 W HN -0.046 nan 8.180 nan 0.000 0.478 260 G N 1.005 110.072 108.800 0.444 0.000 3.452 260 G HA2 0.386 4.346 3.960 -0.000 0.000 0.258 260 G HA3 0.386 4.346 3.960 -0.000 0.000 0.258 260 G C -0.695 174.568 174.900 0.604 0.000 1.305 260 G CA 0.290 45.690 45.100 0.500 0.000 1.514 260 G HN 0.110 nan 8.290 nan 0.000 0.593 261 S N 0.000 115.840 115.700 0.234 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.295 58.200 0.158 0.000 1.107 261 S CB 0.000 63.340 63.200 0.233 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517