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 3fsy_1_B DATA FIRST_RESID 3 DATA SEQUENCE TVTGAAGIGL ATLAADGSVL DTWFPAPELT ESGTSATSRL AVSDVPVELA DATA SEQUENCE ALIGRDDDRR TETIAVRTVI GSLDDVAADP YDAYLRLHLL SHRLVAPHGL DATA SEQUENCE NAGGLFGVLT NVVWTNHGPC AIDGFEAVRA RLRRRGPVTV YGVDKFPRMV DATA SEQUENCE DYVVPTGVRI ADADRVRLGA HLAPGTTVMH EGFVNYNAGT LGASMVEGRI DATA SEQUENCE SAGVVVGDGS DVGGGASIMG TLSGGGTHVI SIGKRCLLGA NSGLGISLGD DATA SEQUENCE DCVVEAGLYV TAGTRVTMPD SNSVKARELS GSSNLLFRRN SVSGAVEVLA DATA SEQUENCE RDGQGIA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.003 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 V N 3.071 122.987 119.914 0.002 0.000 2.555 4 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 4 V C 0.313 176.407 176.094 -0.001 0.000 1.044 4 V CA 0.172 62.473 62.300 0.002 0.000 1.026 4 V CB 1.185 33.008 31.823 0.001 0.000 0.981 4 V HN 0.385 nan 8.190 nan 0.000 0.480 5 T N 3.750 118.304 114.554 -0.001 0.000 2.888 5 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 5 T C 0.397 175.091 174.700 -0.010 0.000 1.017 5 T CA 0.004 62.101 62.100 -0.005 0.000 1.022 5 T CB 1.776 70.643 68.868 -0.003 0.000 1.013 5 T HN 0.970 nan 8.240 nan 0.000 0.465 6 G N 0.453 109.243 108.800 -0.017 0.000 3.016 6 G HA2 0.866 4.825 3.960 -0.000 0.000 0.270 6 G HA3 0.866 4.825 3.960 -0.000 0.000 0.270 6 G C -1.382 173.495 174.900 -0.039 0.000 1.352 6 G CA -0.617 44.468 45.100 -0.025 0.000 1.060 6 G HN 0.991 nan 8.290 nan 0.000 0.538 7 A N -2.177 120.609 122.820 -0.058 0.000 2.610 7 A HA 0.988 5.308 4.320 -0.000 0.000 0.291 7 A C -0.785 176.730 177.584 -0.114 0.000 1.086 7 A CA 0.067 52.051 52.037 -0.088 0.000 0.677 7 A CB 1.308 20.244 19.000 -0.107 0.000 1.278 7 A HN 2.368 nan 8.150 nan 0.000 0.414 8 A N -0.684 122.047 122.820 -0.148 0.000 2.604 8 A HA 0.958 5.278 4.320 -0.000 0.000 0.295 8 A C -0.329 177.130 177.584 -0.209 0.000 1.067 8 A CA -0.025 51.920 52.037 -0.153 0.000 0.683 8 A CB 1.427 20.373 19.000 -0.089 0.000 1.281 8 A HN 2.575 nan 8.150 nan 0.000 0.407 9 G N -0.032 108.651 108.800 -0.195 0.000 2.732 9 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 9 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 9 G C -1.387 173.609 174.900 0.159 0.000 1.448 9 G CA -0.546 44.488 45.100 -0.110 0.000 0.911 9 G HN 0.716 nan 8.290 nan 0.000 0.528 10 I N 1.158 121.808 120.570 0.134 0.000 2.395 10 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 10 I C 0.928 177.063 176.117 0.030 0.000 1.023 10 I CA -0.032 61.309 61.300 0.069 0.000 1.350 10 I CB 1.665 39.646 38.000 -0.032 0.000 1.409 10 I HN 0.600 nan 8.210 nan 0.000 0.507 11 G N 5.777 114.469 108.800 -0.181 0.000 2.642 11 G HA2 0.626 4.585 3.960 -0.000 0.000 0.293 11 G HA3 0.626 4.585 3.960 -0.000 0.000 0.293 11 G C -1.894 172.787 174.900 -0.365 0.000 1.341 11 G CA -0.575 44.151 45.100 -0.623 0.000 0.916 11 G HN 0.367 nan 8.290 nan 0.000 0.474 12 L N 1.533 122.578 121.223 -0.296 0.000 2.276 12 L HA 0.783 5.123 4.340 -0.000 0.000 0.286 12 L C 0.391 177.235 176.870 -0.043 0.000 1.024 12 L CA -0.544 54.253 54.840 -0.072 0.000 0.826 12 L CB 0.799 42.931 42.059 0.121 0.000 1.211 12 L HN 0.732 nan 8.230 nan 0.000 0.422 13 A N 3.104 125.908 122.820 -0.026 0.000 2.324 13 A HA 0.804 5.124 4.320 -0.000 0.000 0.330 13 A C -0.300 177.297 177.584 0.022 0.000 1.165 13 A CA -0.456 51.584 52.037 0.005 0.000 0.813 13 A CB 0.821 19.916 19.000 0.159 0.000 1.197 13 A HN 0.632 nan 8.150 nan 0.000 0.484 14 T N 3.158 117.707 114.554 -0.008 0.000 2.758 14 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 14 T C -0.302 174.373 174.700 -0.042 0.000 0.981 14 T CA -0.087 62.009 62.100 -0.007 0.000 0.965 14 T CB 0.239 69.109 68.868 0.004 0.000 0.927 14 T HN 0.445 nan 8.240 nan 0.000 0.448 15 L N 2.402 123.611 121.223 -0.023 0.000 2.325 15 L HA 0.768 5.108 4.340 -0.000 0.000 0.278 15 L C 0.813 177.659 176.870 -0.039 0.000 1.023 15 L CA -1.246 53.572 54.840 -0.037 0.000 0.811 15 L CB 1.263 43.319 42.059 -0.005 0.000 1.249 15 L HN 0.647 nan 8.230 nan 0.000 0.431 16 A N 1.748 124.535 122.820 -0.055 0.000 2.267 16 A HA 0.572 4.892 4.320 -0.000 0.000 0.271 16 A C 1.215 178.781 177.584 -0.030 0.000 1.131 16 A CA 0.478 52.487 52.037 -0.048 0.000 0.818 16 A CB 0.301 19.263 19.000 -0.064 0.000 1.118 16 A HN 0.918 nan 8.150 nan 0.000 0.501 17 A N -0.420 122.385 122.820 -0.025 0.000 2.015 17 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 17 A C 1.282 178.856 177.584 -0.017 0.000 1.163 17 A CA 1.970 53.996 52.037 -0.018 0.000 0.646 17 A CB -0.629 18.361 19.000 -0.016 0.000 0.806 17 A HN 0.852 nan 8.150 nan 0.000 0.448 18 D N -2.565 117.822 120.400 -0.022 0.000 2.328 18 D HA 0.309 4.948 4.640 -0.000 0.000 0.221 18 D C 1.115 177.403 176.300 -0.019 0.000 1.072 18 D CA 0.859 54.847 54.000 -0.020 0.000 0.850 18 D CB -0.373 40.414 40.800 -0.023 0.000 0.922 18 D HN 0.685 nan 8.370 nan 0.000 0.516 19 G N -0.449 108.339 108.800 -0.020 0.000 2.213 19 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 19 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 19 G C 0.409 175.290 174.900 -0.031 0.000 0.991 19 G CA 0.094 45.186 45.100 -0.013 0.000 0.629 19 G HN 0.396 nan 8.290 nan 0.000 0.517 20 S N 0.264 115.933 115.700 -0.052 0.000 2.552 20 S HA 0.367 4.837 4.470 -0.000 0.000 0.289 20 S C 0.826 175.359 174.600 -0.113 0.000 1.304 20 S CA 0.017 58.167 58.200 -0.082 0.000 1.063 20 S CB 1.551 64.700 63.200 -0.086 0.000 0.848 20 S HN 0.731 nan 8.310 nan 0.000 0.499 21 V N 6.174 125.986 119.914 -0.172 0.000 2.470 21 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 21 V C 1.166 177.149 176.094 -0.184 0.000 1.040 21 V CA 0.145 62.299 62.300 -0.242 0.000 1.008 21 V CB 0.479 32.005 31.823 -0.495 0.000 0.990 21 V HN 0.820 nan 8.190 nan 0.000 0.477 22 L N 3.199 124.321 121.223 -0.169 0.000 2.145 22 L HA 0.219 4.559 4.340 -0.000 0.000 0.201 22 L C 0.766 177.563 176.870 -0.122 0.000 1.075 22 L CA 0.832 55.568 54.840 -0.174 0.000 0.773 22 L CB 0.092 42.022 42.059 -0.215 0.000 0.936 22 L HN 0.876 nan 8.230 nan 0.000 0.451 23 D N -2.272 118.005 120.400 -0.206 0.000 2.677 23 D HA 0.302 4.942 4.640 -0.000 0.000 0.298 23 D C -0.970 174.985 176.300 -0.574 0.000 1.250 23 D CA -0.349 53.330 54.000 -0.535 0.000 0.888 23 D CB 2.057 42.903 40.800 0.077 0.000 1.397 23 D HN -0.245 nan 8.370 nan 0.000 0.461 24 T N 0.077 114.126 114.554 -0.842 0.000 3.032 24 T HA 0.389 4.739 4.350 -0.000 0.000 0.312 24 T C -1.814 172.843 174.700 -0.071 0.000 1.078 24 T CA -0.559 61.321 62.100 -0.367 0.000 1.028 24 T CB 1.167 69.803 68.868 -0.387 0.000 1.091 24 T HN 0.486 nan 8.240 nan 0.000 0.457 25 W N 5.129 126.342 121.300 -0.145 0.000 2.376 25 W HA 0.715 5.375 4.660 -0.000 0.000 0.312 25 W C -2.092 174.285 176.519 -0.237 0.000 1.060 25 W CA -2.136 55.326 57.345 0.194 0.000 1.221 25 W CB 0.303 29.896 29.460 0.222 0.000 1.281 25 W HN 0.542 nan 8.180 nan 0.000 0.456 26 F N 9.199 128.961 119.950 -0.314 0.000 2.332 26 F HA 0.300 4.827 4.527 -0.000 0.000 0.368 26 F C -1.289 174.228 175.800 -0.472 0.000 1.110 26 F CA -2.169 55.522 58.000 -0.514 0.000 1.087 26 F CB 1.316 39.981 39.000 -0.559 0.000 1.235 26 F HN 0.234 nan 8.300 nan 0.000 0.470 27 P HA -0.086 nan 4.420 nan 0.000 0.217 27 P C 0.146 177.443 177.300 -0.006 0.000 1.151 27 P CA 0.943 63.842 63.100 -0.336 0.000 0.828 27 P CB 0.434 31.846 31.700 -0.480 0.000 0.788 28 A N -0.815 121.963 122.820 -0.070 0.000 3.317 28 A HA 0.426 4.746 4.320 -0.000 0.000 0.307 28 A C -2.504 175.003 177.584 -0.129 0.000 1.003 28 A CA -1.144 50.856 52.037 -0.061 0.000 0.882 28 A CB -0.132 18.850 19.000 -0.030 0.000 1.136 28 A HN 0.009 nan 8.150 nan 0.000 0.488 29 P HA 0.361 nan 4.420 nan 0.000 0.272 29 P C -0.437 176.749 177.300 -0.191 0.000 1.230 29 P CA 0.286 63.226 63.100 -0.267 0.000 0.788 29 P CB 0.844 32.328 31.700 -0.360 0.000 0.949 30 E N 0.528 120.635 120.200 -0.155 0.000 2.412 30 E HA 0.471 4.821 4.350 -0.000 0.000 0.279 30 E C -1.191 175.359 176.600 -0.084 0.000 0.984 30 E CA -1.027 55.316 56.400 -0.095 0.000 0.788 30 E CB 0.825 30.485 29.700 -0.066 0.000 1.277 30 E HN 0.188 nan 8.360 nan 0.000 0.455 31 L N 1.429 122.621 121.223 -0.051 0.000 2.418 31 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 31 L C 0.302 177.151 176.870 -0.036 0.000 1.143 31 L CA -0.175 54.641 54.840 -0.040 0.000 0.809 31 L CB 1.328 43.375 42.059 -0.019 0.000 1.124 31 L HN 0.896 nan 8.230 nan 0.000 0.456 32 T N -1.823 112.711 114.554 -0.034 0.000 2.816 32 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 32 T C -0.611 174.077 174.700 -0.021 0.000 1.230 32 T CA -1.135 60.948 62.100 -0.029 0.000 1.007 32 T CB 1.577 70.423 68.868 -0.036 0.000 1.289 32 T HN 0.400 nan 8.240 nan 0.000 0.508 33 E N 1.590 121.780 120.200 -0.017 0.000 2.422 33 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 33 E C 0.515 177.107 176.600 -0.014 0.000 1.108 33 E CA -0.184 56.209 56.400 -0.013 0.000 0.943 33 E CB 0.196 29.889 29.700 -0.011 0.000 0.961 33 E HN 0.797 nan 8.360 nan 0.000 0.443 34 S N 0.168 115.862 115.700 -0.010 0.000 2.573 34 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 34 S C 0.563 175.157 174.600 -0.010 0.000 1.346 34 S CA -0.139 58.056 58.200 -0.009 0.000 1.034 34 S CB 1.118 64.314 63.200 -0.005 0.000 0.879 34 S HN 0.665 nan 8.310 nan 0.000 0.528 35 G N 0.600 109.393 108.800 -0.011 0.000 2.791 35 G HA2 0.570 4.530 3.960 -0.000 0.000 0.158 35 G HA3 0.570 4.530 3.960 -0.000 0.000 0.158 35 G C -1.312 173.583 174.900 -0.008 0.000 1.193 35 G CA -0.521 44.573 45.100 -0.011 0.000 1.032 35 G HN 0.805 nan 8.290 nan 0.000 0.557 36 T N 1.406 115.954 114.554 -0.010 0.000 2.840 36 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 36 T C -0.326 174.370 174.700 -0.007 0.000 0.991 36 T CA -0.197 61.899 62.100 -0.007 0.000 0.964 36 T CB 1.429 70.293 68.868 -0.007 0.000 0.954 36 T HN 0.442 nan 8.240 nan 0.000 0.438 37 S N 2.534 118.233 115.700 -0.001 0.000 2.549 37 S HA 0.723 5.193 4.470 -0.000 0.000 0.279 37 S C 0.148 174.750 174.600 0.004 0.000 1.321 37 S CA -0.628 57.573 58.200 0.002 0.000 1.054 37 S CB 0.622 63.829 63.200 0.012 0.000 0.899 37 S HN 1.039 nan 8.310 nan 0.000 0.497 38 A N 2.678 125.498 122.820 -0.000 0.000 2.581 38 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 38 A C -0.732 176.835 177.584 -0.029 0.000 1.035 38 A CA -0.833 51.200 52.037 -0.006 0.000 0.684 38 A CB 1.014 20.005 19.000 -0.015 0.000 1.282 38 A HN 0.553 nan 8.150 nan 0.000 0.417 39 T N 1.941 116.457 114.554 -0.063 0.000 2.824 39 T HA 0.746 5.096 4.350 -0.000 0.000 0.282 39 T C -0.031 174.562 174.700 -0.178 0.000 0.993 39 T CA 0.161 62.156 62.100 -0.175 0.000 0.967 39 T CB 1.304 69.919 68.868 -0.420 0.000 0.960 39 T HN 1.486 nan 8.240 nan 0.000 0.441 40 S N 2.898 118.502 115.700 -0.160 0.000 2.599 40 S HA 0.669 5.138 4.470 -0.000 0.000 0.294 40 S C -0.610 173.912 174.600 -0.131 0.000 1.094 40 S CA -1.287 56.842 58.200 -0.119 0.000 0.931 40 S CB 1.423 64.580 63.200 -0.071 0.000 1.093 40 S HN 0.488 nan 8.310 nan 0.000 0.488 41 R N 1.347 121.790 120.500 -0.096 0.000 2.389 41 R HA 0.326 4.665 4.340 -0.000 0.000 0.295 41 R C -0.368 175.897 176.300 -0.059 0.000 1.075 41 R CA -0.267 55.786 56.100 -0.078 0.000 1.005 41 R CB 0.127 30.398 30.300 -0.050 0.000 0.987 41 R HN 0.644 nan 8.270 nan 0.000 0.452 42 L N 2.224 123.413 121.223 -0.056 0.000 2.397 42 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 42 L C 0.967 177.818 176.870 -0.032 0.000 1.148 42 L CA -0.323 54.492 54.840 -0.043 0.000 0.825 42 L CB 0.883 42.917 42.059 -0.043 0.000 1.117 42 L HN 0.640 nan 8.230 nan 0.000 0.456 43 A N 2.951 125.755 122.820 -0.026 0.000 2.366 43 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 43 A C 1.238 178.811 177.584 -0.018 0.000 1.084 43 A CA -0.489 51.536 52.037 -0.020 0.000 0.794 43 A CB 0.669 19.659 19.000 -0.018 0.000 1.034 43 A HN 0.607 nan 8.150 nan 0.000 0.491 44 V N 1.732 121.638 119.914 -0.013 0.000 2.282 44 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 44 V C 2.797 178.884 176.094 -0.011 0.000 1.057 44 V CA 2.969 65.263 62.300 -0.011 0.000 1.032 44 V CB -0.894 30.924 31.823 -0.008 0.000 0.645 44 V HN 1.138 nan 8.190 nan 0.000 0.447 45 S N -0.952 114.741 115.700 -0.011 0.000 2.515 45 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 45 S C 1.296 175.888 174.600 -0.013 0.000 0.987 45 S CA 1.193 59.387 58.200 -0.010 0.000 0.936 45 S CB -0.287 62.907 63.200 -0.009 0.000 0.766 45 S HN 0.625 nan 8.310 nan 0.000 0.528 46 D N 1.111 121.501 120.400 -0.017 0.000 2.349 46 D HA 0.212 4.852 4.640 -0.000 0.000 0.214 46 D C -0.157 176.128 176.300 -0.024 0.000 1.063 46 D CA 0.091 54.079 54.000 -0.020 0.000 0.847 46 D CB 0.516 41.302 40.800 -0.023 0.000 0.933 46 D HN 0.263 nan 8.370 nan 0.000 0.513 47 V N 3.087 122.988 119.914 -0.022 0.000 2.455 47 V HA 0.149 4.269 4.120 -0.000 0.000 0.273 47 V C -1.912 174.168 176.094 -0.023 0.000 1.045 47 V CA -1.347 60.938 62.300 -0.026 0.000 0.976 47 V CB 0.899 32.710 31.823 -0.020 0.000 0.993 47 V HN -0.091 nan 8.190 nan 0.000 0.475 48 P HA 0.032 nan 4.420 nan 0.000 0.267 48 P C 1.081 178.374 177.300 -0.012 0.000 1.200 48 P CA -0.117 62.968 63.100 -0.025 0.000 0.772 48 P CB 0.625 32.300 31.700 -0.042 0.000 0.855 49 V N 1.001 120.913 119.914 -0.003 0.000 2.392 49 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 49 V C 1.440 177.544 176.094 0.017 0.000 1.059 49 V CA 1.865 64.169 62.300 0.007 0.000 1.051 49 V CB -1.526 30.302 31.823 0.009 0.000 0.658 49 V HN 0.401 nan 8.190 nan 0.000 0.455 50 E N 1.246 121.459 120.200 0.020 0.000 2.204 50 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 50 E C 2.026 178.661 176.600 0.058 0.000 0.989 50 E CA 1.341 57.768 56.400 0.045 0.000 0.824 50 E CB -0.487 29.247 29.700 0.055 0.000 0.756 50 E HN 0.615 nan 8.360 nan 0.000 0.477 51 L N -0.112 121.127 121.223 0.025 0.000 2.375 51 L HA 0.183 4.523 4.340 -0.000 0.000 0.215 51 L C 2.266 179.157 176.870 0.034 0.000 1.108 51 L CA 0.490 55.349 54.840 0.033 0.000 0.830 51 L CB -0.308 41.733 42.059 -0.031 0.000 0.959 51 L HN 0.150 nan 8.230 nan 0.000 0.457 52 A N 0.695 123.527 122.820 0.020 0.000 1.940 52 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 52 A C 2.398 179.998 177.584 0.026 0.000 1.176 52 A CA 1.741 53.788 52.037 0.017 0.000 0.631 52 A CB -0.495 18.511 19.000 0.010 0.000 0.814 52 A HN 0.373 nan 8.150 nan 0.000 0.446 53 A N -1.027 121.813 122.820 0.035 0.000 2.209 53 A HA 0.279 4.599 4.320 -0.000 0.000 0.212 53 A C 1.717 179.328 177.584 0.045 0.000 1.158 53 A CA 0.897 52.956 52.037 0.037 0.000 0.742 53 A CB -0.363 18.660 19.000 0.039 0.000 0.790 53 A HN 0.471 nan 8.150 nan 0.000 0.472 54 L N -0.805 120.453 121.223 0.058 0.000 2.664 54 L HA 0.332 4.672 4.340 -0.000 0.000 0.233 54 L C 0.074 176.979 176.870 0.059 0.000 1.113 54 L CA -0.148 54.736 54.840 0.073 0.000 0.896 54 L CB 0.080 42.215 42.059 0.126 0.000 1.163 54 L HN 0.219 nan 8.230 nan 0.000 0.497 55 I N 0.514 121.109 120.570 0.042 0.000 2.474 55 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 55 I C 0.705 176.837 176.117 0.026 0.000 1.048 55 I CA 0.092 61.410 61.300 0.031 0.000 1.383 55 I CB 1.166 39.178 38.000 0.019 0.000 1.412 55 I HN 0.075 nan 8.210 nan 0.000 0.531 56 G N 5.650 114.464 108.800 0.023 0.000 2.321 56 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 56 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 56 G C -1.613 173.296 174.900 0.016 0.000 1.287 56 G CA -0.984 44.127 45.100 0.018 0.000 0.846 56 G HN 0.494 nan 8.290 nan 0.000 0.508 57 R N 0.141 120.648 120.500 0.012 0.000 2.621 57 R HA 0.499 4.839 4.340 -0.000 0.000 0.292 57 R C -1.710 174.593 176.300 0.006 0.000 0.969 57 R CA -0.900 55.205 56.100 0.008 0.000 0.887 57 R CB 2.603 32.905 30.300 0.003 0.000 1.180 57 R HN 0.432 nan 8.270 nan 0.000 0.450 58 D N 1.891 122.293 120.400 0.005 0.000 2.427 58 D HA 0.086 4.726 4.640 -0.000 0.000 0.226 58 D C -0.150 176.143 176.300 -0.011 0.000 1.076 58 D CA -0.267 53.733 54.000 0.001 0.000 0.849 58 D CB 1.244 42.050 40.800 0.009 0.000 1.052 58 D HN 0.431 nan 8.370 nan 0.000 0.515 59 D N 2.296 122.686 120.400 -0.017 0.000 2.219 59 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 59 D C 0.953 177.231 176.300 -0.038 0.000 0.970 59 D CA 0.806 54.791 54.000 -0.024 0.000 0.851 59 D CB 0.471 41.257 40.800 -0.024 0.000 0.943 59 D HN 0.515 nan 8.370 nan 0.000 0.488 60 D N 0.174 120.544 120.400 -0.050 0.000 2.183 60 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 60 D C 1.923 178.178 176.300 -0.075 0.000 0.962 60 D CA 0.446 54.400 54.000 -0.077 0.000 0.849 60 D CB 0.031 40.764 40.800 -0.111 0.000 0.978 60 D HN 0.192 nan 8.370 nan 0.000 0.488 61 R N 0.302 120.773 120.500 -0.048 0.000 2.275 61 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 61 R C 0.029 176.320 176.300 -0.015 0.000 0.989 61 R CA -0.064 56.023 56.100 -0.022 0.000 1.016 61 R CB 0.366 30.674 30.300 0.013 0.000 0.918 61 R HN -0.054 nan 8.270 nan 0.000 0.473 62 R N 1.075 121.562 120.500 -0.022 0.000 3.264 62 R HA -0.127 4.213 4.340 -0.000 0.000 0.251 62 R C -0.407 175.886 176.300 -0.011 0.000 0.971 62 R CA 1.360 57.450 56.100 -0.017 0.000 0.658 62 R CB -2.812 27.477 30.300 -0.020 0.000 1.095 62 R HN 0.461 nan 8.270 nan 0.000 0.443 63 T N -2.694 111.856 114.554 -0.007 0.000 2.907 63 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 63 T C -0.113 174.587 174.700 0.000 0.000 1.066 63 T CA -0.943 61.153 62.100 -0.006 0.000 1.012 63 T CB 3.129 71.996 68.868 -0.003 0.000 1.184 63 T HN 0.317 nan 8.240 nan 0.000 0.522 64 E N -0.268 119.934 120.200 0.003 0.000 2.340 64 E HA 0.613 4.963 4.350 -0.000 0.000 0.273 64 E C -1.526 175.084 176.600 0.017 0.000 0.891 64 E CA -1.069 55.337 56.400 0.010 0.000 0.757 64 E CB 2.042 31.748 29.700 0.009 0.000 1.231 64 E HN 0.514 nan 8.360 nan 0.000 0.439 65 T N 2.644 117.212 114.554 0.023 0.000 2.807 65 T HA 0.586 4.935 4.350 -0.000 0.000 0.279 65 T C -0.208 174.508 174.700 0.027 0.000 0.993 65 T CA -0.632 61.487 62.100 0.031 0.000 0.970 65 T CB 0.408 69.302 68.868 0.043 0.000 0.950 65 T HN 0.521 nan 8.240 nan 0.000 0.441 66 I N -0.375 120.210 120.570 0.025 0.000 2.865 66 I HA 0.937 5.107 4.170 -0.000 0.000 0.302 66 I C -0.521 175.591 176.117 -0.010 0.000 1.140 66 I CA -1.683 59.623 61.300 0.011 0.000 1.021 66 I CB 1.986 39.996 38.000 0.017 0.000 1.233 66 I HN 0.609 nan 8.210 nan 0.000 0.427 67 A N 4.606 127.410 122.820 -0.026 0.000 2.289 67 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 67 A C -0.135 177.403 177.584 -0.076 0.000 1.208 67 A CA -0.375 51.629 52.037 -0.055 0.000 0.845 67 A CB 0.697 19.669 19.000 -0.046 0.000 1.125 67 A HN 1.175 nan 8.150 nan 0.000 0.517 68 V N 0.484 120.332 119.914 -0.111 0.000 3.102 68 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 68 V C -0.396 175.645 176.094 -0.088 0.000 1.135 68 V CA -1.177 61.039 62.300 -0.140 0.000 1.022 68 V CB 1.824 33.489 31.823 -0.264 0.000 1.056 68 V HN 0.984 nan 8.190 nan 0.000 0.436 69 R N 0.852 121.305 120.500 -0.078 0.000 2.439 69 R HA 0.703 5.043 4.340 -0.000 0.000 0.310 69 R C -0.959 175.328 176.300 -0.022 0.000 0.955 69 R CA -0.135 55.955 56.100 -0.016 0.000 0.853 69 R CB 1.904 32.186 30.300 -0.031 0.000 1.171 69 R HN 0.994 nan 8.270 nan 0.000 0.449 70 T N 3.534 118.128 114.554 0.068 0.000 2.797 70 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 70 T C -0.949 173.725 174.700 -0.043 0.000 0.991 70 T CA -0.477 61.642 62.100 0.032 0.000 0.979 70 T CB 1.580 70.556 68.868 0.180 0.000 0.943 70 T HN 0.246 nan 8.240 nan 0.000 0.444 71 V N 4.449 124.339 119.914 -0.041 0.000 2.656 71 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 71 V C -0.466 175.605 176.094 -0.038 0.000 1.051 71 V CA -0.884 61.384 62.300 -0.052 0.000 0.893 71 V CB 1.976 33.775 31.823 -0.039 0.000 0.999 71 V HN 0.798 nan 8.190 nan 0.000 0.426 72 I N 3.062 123.602 120.570 -0.049 0.000 2.362 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 72 I C 1.483 177.585 176.117 -0.024 0.000 0.994 72 I CA -0.180 61.102 61.300 -0.030 0.000 1.158 72 I CB 1.816 39.792 38.000 -0.040 0.000 1.315 72 I HN 0.766 nan 8.210 nan 0.000 0.451 73 G N 3.796 112.589 108.800 -0.012 0.000 2.402 73 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 73 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 73 G C 0.621 175.516 174.900 -0.008 0.000 1.162 73 G CA 0.575 45.669 45.100 -0.010 0.000 0.777 73 G HN 0.521 nan 8.290 nan 0.000 0.539 74 S N -1.314 114.384 115.700 -0.004 0.000 2.614 74 S HA 0.415 4.885 4.470 -0.000 0.000 0.275 74 S C 0.731 175.332 174.600 0.001 0.000 1.161 74 S CA -0.762 57.437 58.200 -0.001 0.000 0.969 74 S CB 1.218 64.420 63.200 0.003 0.000 1.059 74 S HN 0.065 nan 8.310 nan 0.000 0.482 75 L N 2.802 124.025 121.223 0.000 0.000 2.362 75 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 75 L C 1.353 178.232 176.870 0.015 0.000 1.134 75 L CA 0.727 55.570 54.840 0.005 0.000 0.807 75 L CB -0.260 41.800 42.059 0.003 0.000 0.927 75 L HN 0.634 nan 8.230 nan 0.000 0.447 76 D N -0.343 120.066 120.400 0.015 0.000 2.269 76 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 76 D C 0.535 176.848 176.300 0.022 0.000 0.963 76 D CA 0.756 54.767 54.000 0.019 0.000 0.864 76 D CB -0.069 40.740 40.800 0.015 0.000 0.936 76 D HN 0.276 nan 8.370 nan 0.000 0.505 77 D N -0.043 120.369 120.400 0.019 0.000 2.344 77 D HA 0.077 4.717 4.640 -0.000 0.000 0.244 77 D C 0.162 176.478 176.300 0.028 0.000 1.134 77 D CA -0.411 53.602 54.000 0.021 0.000 0.930 77 D CB 1.753 42.564 40.800 0.018 0.000 1.175 77 D HN -0.214 nan 8.370 nan 0.000 0.437 78 V N 0.831 120.764 119.914 0.031 0.000 2.881 78 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 78 V C 0.042 176.157 176.094 0.035 0.000 1.070 78 V CA -0.554 61.769 62.300 0.038 0.000 1.074 78 V CB 1.177 33.025 31.823 0.041 0.000 1.012 78 V HN 0.675 nan 8.190 nan 0.000 0.482 79 A N 4.886 127.729 122.820 0.037 0.000 2.546 79 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 79 A C 1.215 178.821 177.584 0.037 0.000 1.063 79 A CA 0.511 52.569 52.037 0.036 0.000 0.757 79 A CB 0.368 19.385 19.000 0.028 0.000 0.991 79 A HN 1.646 nan 8.150 nan 0.000 0.503 80 A N 2.133 124.981 122.820 0.046 0.000 1.984 80 A HA 0.376 4.696 4.320 -0.000 0.000 0.214 80 A C 0.591 178.205 177.584 0.049 0.000 1.173 80 A CA 1.521 53.586 52.037 0.047 0.000 0.673 80 A CB -0.226 18.806 19.000 0.054 0.000 0.830 80 A HN 1.025 nan 8.150 nan 0.000 0.453 81 D N -4.957 115.481 120.400 0.063 0.000 2.692 81 D HA 0.346 4.985 4.640 -0.000 0.000 0.290 81 D C -2.867 173.459 176.300 0.043 0.000 1.281 81 D CA -1.195 52.836 54.000 0.052 0.000 0.804 81 D CB 0.252 41.117 40.800 0.109 0.000 1.331 81 D HN -0.212 nan 8.370 nan 0.000 0.432 82 P HA -0.043 nan 4.420 nan 0.000 0.219 82 P C 0.794 178.180 177.300 0.144 0.000 1.150 82 P CA 1.093 64.193 63.100 0.000 0.000 0.814 82 P CB -0.085 31.555 31.700 -0.100 0.000 0.787 83 Y N -0.033 120.381 120.300 0.190 0.000 2.145 83 Y HA -0.208 4.341 4.550 -0.000 0.000 0.286 83 Y C 2.433 178.510 175.900 0.295 0.000 1.145 83 Y CA 1.491 59.750 58.100 0.264 0.000 1.148 83 Y CB -1.411 37.166 38.460 0.196 0.000 0.981 83 Y HN 0.018 nan 8.280 nan 0.000 0.507 84 D N 0.263 120.861 120.400 0.330 0.000 2.092 84 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 84 D C 2.280 178.654 176.300 0.124 0.000 0.994 84 D CA 1.570 55.669 54.000 0.165 0.000 0.828 84 D CB -0.319 40.552 40.800 0.118 0.000 0.963 84 D HN 0.270 nan 8.370 nan 0.000 0.450 85 A N -0.358 122.526 122.820 0.108 0.000 1.892 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 85 A C 2.378 179.980 177.584 0.031 0.000 1.188 85 A CA 1.688 53.735 52.037 0.017 0.000 0.631 85 A CB -1.427 17.522 19.000 -0.086 0.000 0.822 85 A HN 0.430 nan 8.150 nan 0.000 0.447 86 Y N -1.148 119.239 120.300 0.145 0.000 2.224 86 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 86 Y C 2.243 178.347 175.900 0.341 0.000 1.146 86 Y CA 1.396 59.662 58.100 0.277 0.000 1.182 86 Y CB -0.241 38.431 38.460 0.353 0.000 0.983 86 Y HN 0.352 nan 8.280 nan 0.000 0.524 87 L N 0.392 121.763 121.223 0.247 0.000 2.046 87 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 87 L C 2.197 179.028 176.870 -0.066 0.000 1.077 87 L CA 1.688 56.347 54.840 -0.301 0.000 0.747 87 L CB -0.540 41.146 42.059 -0.621 0.000 0.896 87 L HN 0.035 nan 8.230 nan 0.000 0.432 88 R N -0.899 119.605 120.500 0.006 0.000 2.081 88 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 88 R C 2.267 178.614 176.300 0.078 0.000 1.131 88 R CA 1.742 57.858 56.100 0.027 0.000 0.960 88 R CB -0.533 29.785 30.300 0.030 0.000 0.856 88 R HN 0.367 nan 8.270 nan 0.000 0.436 89 L N -0.699 120.583 121.223 0.098 0.000 2.083 89 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 89 L C 2.179 179.144 176.870 0.158 0.000 1.083 89 L CA 1.389 56.288 54.840 0.099 0.000 0.752 89 L CB -0.508 41.550 42.059 -0.001 0.000 0.899 89 L HN 0.243 nan 8.230 nan 0.000 0.433 90 H N -0.390 118.753 119.070 0.122 0.000 2.389 90 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 90 H C 2.243 177.671 175.328 0.166 0.000 1.081 90 H CA 1.254 57.431 56.048 0.215 0.000 1.345 90 H CB -0.120 29.774 29.762 0.219 0.000 1.393 90 H HN 0.169 nan 8.280 nan 0.000 0.520 91 L N -0.402 120.923 121.223 0.169 0.000 2.046 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 91 L C 2.071 179.033 176.870 0.153 0.000 1.077 91 L CA 0.907 55.807 54.840 0.100 0.000 0.747 91 L CB -0.401 41.676 42.059 0.030 0.000 0.896 91 L HN 0.250 nan 8.230 nan 0.000 0.432 92 L N -1.076 120.234 121.223 0.145 0.000 1.994 92 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 92 L C 2.632 179.601 176.870 0.165 0.000 1.071 92 L CA 1.349 56.289 54.840 0.166 0.000 0.745 92 L CB -0.474 41.656 42.059 0.119 0.000 0.892 92 L HN 0.147 nan 8.230 nan 0.000 0.431 93 S N -2.078 113.699 115.700 0.128 0.000 2.428 93 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 93 S C 1.687 176.293 174.600 0.010 0.000 1.014 93 S CA 0.456 58.681 58.200 0.042 0.000 0.957 93 S CB -0.336 62.870 63.200 0.011 0.000 0.784 93 S HN 0.428 nan 8.310 nan 0.000 0.499 94 H N 1.000 120.090 119.070 0.033 0.000 2.556 94 H HA 0.180 4.736 4.556 -0.000 0.000 0.268 94 H C 0.374 175.693 175.328 -0.015 0.000 0.996 94 H CA 0.415 56.480 56.048 0.029 0.000 1.157 94 H CB 0.157 29.966 29.762 0.078 0.000 1.355 94 H HN 0.274 nan 8.280 nan 0.000 0.597 95 R N -0.731 119.802 120.500 0.055 0.000 3.875 95 R HA -0.189 4.151 4.340 -0.000 0.000 0.321 95 R C 1.021 177.400 176.300 0.131 0.000 1.196 95 R CA 0.317 56.423 56.100 0.010 0.000 0.868 95 R CB -1.973 28.212 30.300 -0.191 0.000 1.333 95 R HN 0.297 nan 8.270 nan 0.000 0.522 96 L N -0.318 120.992 121.223 0.144 0.000 2.240 96 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 96 L C 0.794 177.721 176.870 0.095 0.000 1.106 96 L CA 0.880 55.781 54.840 0.102 0.000 0.793 96 L CB 0.275 42.376 42.059 0.070 0.000 0.927 96 L HN -0.035 nan 8.230 nan 0.000 0.446 97 V N -0.627 119.359 119.914 0.120 0.000 2.789 97 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 97 V C 0.030 176.185 176.094 0.100 0.000 1.073 97 V CA -0.959 61.392 62.300 0.085 0.000 0.921 97 V CB 1.765 33.620 31.823 0.053 0.000 1.009 97 V HN 0.086 nan 8.190 nan 0.000 0.426 98 A N 5.585 128.395 122.820 -0.017 0.000 2.271 98 A HA 0.837 5.157 4.320 -0.000 0.000 0.288 98 A C -2.603 174.850 177.584 -0.219 0.000 1.094 98 A CA -1.693 50.178 52.037 -0.277 0.000 0.828 98 A CB 0.131 18.984 19.000 -0.246 0.000 1.091 98 A HN 0.654 nan 8.150 nan 0.000 0.493 99 P HA 0.083 nan 4.420 nan 0.000 0.265 99 P C -0.218 176.954 177.300 -0.213 0.000 1.187 99 P CA 0.906 63.820 63.100 -0.311 0.000 0.766 99 P CB 0.037 31.536 31.700 -0.334 0.000 0.820 100 H N 0.452 119.494 119.070 -0.046 0.000 3.631 100 H HA -0.158 4.398 4.556 -0.000 0.000 0.202 100 H C 1.445 176.762 175.328 -0.019 0.000 1.029 100 H CA 1.370 57.402 56.048 -0.027 0.000 1.208 100 H CB -2.131 27.613 29.762 -0.030 0.000 1.124 100 H HN 0.673 nan 8.280 nan 0.000 0.329 101 G N 0.453 109.272 108.800 0.031 0.000 2.744 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.211 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.211 101 G C 0.669 175.585 174.900 0.028 0.000 1.143 101 G CA 0.875 45.992 45.100 0.028 0.000 0.788 101 G HN 0.319 nan 8.290 nan 0.000 0.534 102 L N -4.071 117.169 121.223 0.027 0.000 2.409 102 L HA 0.569 4.909 4.340 -0.000 0.000 0.255 102 L C -0.889 176.007 176.870 0.044 0.000 1.027 102 L CA -1.880 52.978 54.840 0.030 0.000 0.834 102 L CB 0.875 42.948 42.059 0.024 0.000 1.426 102 L HN -0.252 nan 8.230 nan 0.000 0.411 103 N N 0.972 119.699 118.700 0.046 0.000 2.406 103 N HA 0.360 5.100 4.740 -0.000 0.000 0.265 103 N C 0.184 175.737 175.510 0.071 0.000 1.203 103 N CA 0.624 53.709 53.050 0.059 0.000 0.945 103 N CB 1.426 39.942 38.487 0.049 0.000 1.165 103 N HN 0.920 nan 8.380 nan 0.000 0.485 104 A N 2.676 125.553 122.820 0.094 0.000 2.507 104 A HA 0.342 4.662 4.320 -0.000 0.000 0.270 104 A C 1.041 178.735 177.584 0.184 0.000 1.318 104 A CA -0.278 51.847 52.037 0.146 0.000 0.924 104 A CB -0.391 18.724 19.000 0.192 0.000 1.061 104 A HN 0.582 nan 8.150 nan 0.000 0.516 105 G N -1.998 106.880 108.800 0.131 0.000 2.544 105 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 105 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 105 G C 1.167 176.141 174.900 0.124 0.000 1.247 105 G CA 0.231 45.408 45.100 0.128 0.000 0.840 105 G HN 1.465 nan 8.290 nan 0.000 0.578 106 G N 0.064 108.946 108.800 0.137 0.000 2.168 106 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 106 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 106 G C 1.248 176.220 174.900 0.120 0.000 0.977 106 G CA 0.683 45.858 45.100 0.124 0.000 0.659 106 G HN 0.642 nan 8.290 nan 0.000 0.533 107 L N -1.236 120.067 121.223 0.132 0.000 2.093 107 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 107 L C 2.472 179.353 176.870 0.019 0.000 1.085 107 L CA 1.592 56.450 54.840 0.030 0.000 0.755 107 L CB -0.497 41.543 42.059 -0.032 0.000 0.904 107 L HN 0.310 nan 8.230 nan 0.000 0.435 108 F N 1.243 121.217 119.950 0.040 0.000 2.161 108 F HA -0.164 4.362 4.527 -0.000 0.000 0.300 108 F C 2.179 177.976 175.800 -0.005 0.000 1.089 108 F CA 1.638 59.666 58.000 0.045 0.000 1.282 108 F CB -0.402 38.672 39.000 0.122 0.000 1.010 108 F HN -0.022 nan 8.300 nan 0.000 0.485 109 G N -0.851 108.024 108.800 0.124 0.000 2.421 109 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 109 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 109 G C 1.594 176.454 174.900 -0.068 0.000 1.143 109 G CA 0.945 46.065 45.100 0.033 0.000 0.784 109 G HN 0.343 nan 8.290 nan 0.000 0.541 110 V N 0.602 120.473 119.914 -0.072 0.000 2.599 110 V HA 0.248 4.367 4.120 -0.000 0.000 0.245 110 V C 1.388 177.395 176.094 -0.145 0.000 1.046 110 V CA 0.205 62.455 62.300 -0.085 0.000 1.065 110 V CB -0.160 31.635 31.823 -0.047 0.000 0.703 110 V HN 0.159 nan 8.190 nan 0.000 0.464 111 L N 0.575 121.661 121.223 -0.227 0.000 2.439 111 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 111 L C 0.540 177.265 176.870 -0.241 0.000 1.179 111 L CA 0.209 54.893 54.840 -0.260 0.000 0.828 111 L CB 0.668 42.445 42.059 -0.470 0.000 1.106 111 L HN 0.126 nan 8.230 nan 0.000 0.467 112 T N 1.617 116.076 114.554 -0.159 0.000 2.897 112 T HA 0.077 4.427 4.350 -0.000 0.000 0.294 112 T C 0.168 174.770 174.700 -0.163 0.000 1.004 112 T CA -0.432 61.572 62.100 -0.160 0.000 1.106 112 T CB 0.592 69.379 68.868 -0.135 0.000 0.949 112 T HN 0.405 nan 8.240 nan 0.000 0.520 113 N N 2.183 120.779 118.700 -0.173 0.000 2.475 113 N HA 0.250 4.990 4.740 -0.000 0.000 0.267 113 N C -1.089 174.299 175.510 -0.204 0.000 1.169 113 N CA -0.029 52.939 53.050 -0.137 0.000 0.947 113 N CB 0.386 38.804 38.487 -0.115 0.000 1.061 113 N HN 0.284 nan 8.380 nan 0.000 0.466 114 V N 3.310 123.048 119.914 -0.292 0.000 2.680 114 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 114 V C -0.285 175.381 176.094 -0.712 0.000 1.052 114 V CA -0.971 60.936 62.300 -0.654 0.000 0.908 114 V CB 2.075 33.127 31.823 -1.284 0.000 1.001 114 V HN 0.343 nan 8.190 nan 0.000 0.431 115 V N 3.220 122.750 119.914 -0.640 0.000 2.353 115 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 115 V C -0.706 175.103 176.094 -0.476 0.000 1.049 115 V CA -0.440 61.526 62.300 -0.558 0.000 0.896 115 V CB 0.412 31.715 31.823 -0.866 0.000 1.025 115 V HN 0.861 nan 8.190 nan 0.000 0.475 116 W N 4.039 125.309 121.300 -0.050 0.000 2.335 116 W HA 0.566 5.226 4.660 -0.000 0.000 0.306 116 W C 0.809 177.347 176.519 0.031 0.000 1.216 116 W CA -0.351 57.032 57.345 0.064 0.000 1.237 116 W CB 1.165 30.725 29.460 0.166 0.000 1.243 116 W HN 0.634 nan 8.180 nan 0.000 0.493 117 T N -1.087 113.590 114.554 0.205 0.000 2.888 117 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 117 T C 0.824 175.519 174.700 -0.009 0.000 1.063 117 T CA -0.965 61.129 62.100 -0.009 0.000 1.010 117 T CB 1.342 70.286 68.868 0.127 0.000 1.214 117 T HN 0.448 nan 8.240 nan 0.000 0.533 118 N N -0.153 118.403 118.700 -0.239 0.000 2.571 118 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 118 N C 0.627 175.967 175.510 -0.283 0.000 1.154 118 N CA 0.473 53.441 53.050 -0.136 0.000 0.907 118 N CB -0.584 37.767 38.487 -0.225 0.000 0.977 118 N HN 0.732 nan 8.380 nan 0.000 0.449 119 H N -0.834 118.272 119.070 0.060 0.000 2.672 119 H HA 0.373 4.929 4.556 -0.000 0.000 0.277 119 H C 0.956 176.326 175.328 0.071 0.000 1.074 119 H CA 0.470 56.552 56.048 0.057 0.000 1.173 119 H CB 0.843 30.629 29.762 0.039 0.000 1.558 119 H HN 0.415 nan 8.280 nan 0.000 0.539 120 G N 1.779 110.686 108.800 0.178 0.000 2.408 120 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.682 120 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.682 120 G C -3.064 171.929 174.900 0.154 0.000 1.303 120 G CA -1.277 43.920 45.100 0.162 0.000 0.966 120 G HN -0.107 nan 8.290 nan 0.000 0.560 121 P HA 0.483 nan 4.420 nan 0.000 0.268 121 P C -0.090 177.144 177.300 -0.111 0.000 1.205 121 P CA -0.114 62.921 63.100 -0.110 0.000 0.771 121 P CB 0.805 32.394 31.700 -0.184 0.000 0.858 122 C N 1.879 121.064 119.300 -0.193 0.000 2.802 122 C HA 0.752 5.212 4.460 -0.000 0.000 0.307 122 C C 0.656 175.536 174.990 -0.183 0.000 1.222 122 C CA -0.523 58.449 59.018 -0.077 0.000 1.580 122 C CB 1.718 29.551 27.740 0.155 0.000 2.119 122 C HN 0.659 nan 8.230 nan 0.000 0.479 123 A N 1.699 124.469 122.820 -0.084 0.000 2.366 123 A HA 0.502 4.822 4.320 -0.000 0.000 0.249 123 A C 1.156 178.696 177.584 -0.073 0.000 1.084 123 A CA -0.139 51.837 52.037 -0.101 0.000 0.794 123 A CB 0.140 19.110 19.000 -0.051 0.000 1.034 123 A HN 0.784 nan 8.150 nan 0.000 0.491 124 I N 0.343 120.854 120.570 -0.098 0.000 2.286 124 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 124 I C 0.378 176.516 176.117 0.036 0.000 1.104 124 I CA 0.925 62.189 61.300 -0.060 0.000 1.397 124 I CB -1.224 36.736 38.000 -0.067 0.000 1.072 124 I HN 0.544 nan 8.210 nan 0.000 0.417 125 D N 1.866 122.273 120.400 0.012 0.000 2.487 125 D HA 0.160 4.800 4.640 -0.000 0.000 0.243 125 D C 1.291 177.619 176.300 0.047 0.000 1.154 125 D CA 1.147 55.160 54.000 0.022 0.000 0.876 125 D CB 0.805 41.604 40.800 -0.002 0.000 1.161 125 D HN 0.445 nan 8.370 nan 0.000 0.478 126 G N 2.538 111.364 108.800 0.043 0.000 2.155 126 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 126 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 126 G C 0.644 175.561 174.900 0.029 0.000 0.983 126 G CA 0.325 45.437 45.100 0.020 0.000 0.676 126 G HN 0.563 nan 8.290 nan 0.000 0.528 127 F N 0.967 120.892 119.950 -0.042 0.000 2.234 127 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 127 F C 2.378 178.155 175.800 -0.038 0.000 1.087 127 F CA 1.938 59.911 58.000 -0.045 0.000 1.340 127 F CB 0.220 39.192 39.000 -0.047 0.000 1.031 127 F HN 0.221 nan 8.300 nan 0.000 0.500 128 E N 0.498 120.634 120.200 -0.107 0.000 2.106 128 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 128 E C 2.360 178.820 176.600 -0.232 0.000 0.984 128 E CA 1.041 57.337 56.400 -0.174 0.000 0.806 128 E CB -0.698 28.982 29.700 -0.034 0.000 0.750 128 E HN 0.501 nan 8.360 nan 0.000 0.458 129 A N 0.978 123.694 122.820 -0.174 0.000 1.929 129 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 129 A C 2.591 180.042 177.584 -0.221 0.000 1.176 129 A CA 0.976 52.918 52.037 -0.158 0.000 0.628 129 A CB -0.541 18.400 19.000 -0.099 0.000 0.816 129 A HN 0.117 nan 8.150 nan 0.000 0.444 130 V N 0.200 119.939 119.914 -0.292 0.000 2.332 130 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 130 V C 2.653 178.475 176.094 -0.454 0.000 1.055 130 V CA 2.328 64.426 62.300 -0.336 0.000 1.038 130 V CB -0.778 30.858 31.823 -0.312 0.000 0.651 130 V HN 0.643 nan 8.190 nan 0.000 0.450 131 R N 0.058 120.127 120.500 -0.718 0.000 2.080 131 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 131 R C 2.330 178.451 176.300 -0.299 0.000 1.137 131 R CA 1.920 57.675 56.100 -0.575 0.000 0.943 131 R CB -0.520 29.439 30.300 -0.569 0.000 0.846 131 R HN 0.497 nan 8.270 nan 0.000 0.431 132 A N 1.063 123.738 122.820 -0.240 0.000 1.940 132 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 132 A C 2.189 179.686 177.584 -0.145 0.000 1.176 132 A CA 1.461 53.405 52.037 -0.155 0.000 0.631 132 A CB -0.417 18.512 19.000 -0.119 0.000 0.814 132 A HN 0.379 nan 8.150 nan 0.000 0.446 133 R N -0.650 119.751 120.500 -0.166 0.000 2.075 133 R HA 0.031 4.370 4.340 -0.000 0.000 0.232 133 R C 2.007 178.204 176.300 -0.172 0.000 1.126 133 R CA 1.319 57.333 56.100 -0.145 0.000 0.963 133 R CB -0.501 29.719 30.300 -0.134 0.000 0.858 133 R HN 0.487 nan 8.270 nan 0.000 0.435 134 L N 0.397 121.479 121.223 -0.234 0.000 2.191 134 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 134 L C 2.495 179.215 176.870 -0.250 0.000 1.103 134 L CA 0.921 55.558 54.840 -0.338 0.000 0.769 134 L CB -0.315 41.478 42.059 -0.443 0.000 0.908 134 L HN 0.118 nan 8.230 nan 0.000 0.438 135 R N 0.347 120.753 120.500 -0.156 0.000 2.285 135 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 135 R C 2.096 178.359 176.300 -0.061 0.000 1.068 135 R CA 0.643 56.695 56.100 -0.081 0.000 1.004 135 R CB -0.163 30.097 30.300 -0.067 0.000 0.873 135 R HN 0.419 nan 8.270 nan 0.000 0.467 136 R N -0.366 120.086 120.500 -0.080 0.000 2.237 136 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 136 R C 1.767 178.045 176.300 -0.037 0.000 1.080 136 R CA 0.931 56.998 56.100 -0.054 0.000 0.995 136 R CB 0.009 30.274 30.300 -0.059 0.000 0.875 136 R HN 0.082 nan 8.270 nan 0.000 0.462 137 R N -0.549 119.923 120.500 -0.047 0.000 2.254 137 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 137 R C 0.565 176.906 176.300 0.068 0.000 0.957 137 R CA 0.479 56.583 56.100 0.007 0.000 1.024 137 R CB 1.011 31.303 30.300 -0.013 0.000 0.952 137 R HN 0.264 nan 8.270 nan 0.000 0.484 138 G N 0.103 108.937 108.800 0.058 0.000 2.346 138 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.294 138 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.294 138 G C -2.877 172.080 174.900 0.095 0.000 1.294 138 G CA -1.382 43.763 45.100 0.074 0.000 0.962 138 G HN -0.208 nan 8.290 nan 0.000 0.508 139 P HA 0.365 nan 4.420 nan 0.000 0.265 139 P C -0.174 177.204 177.300 0.130 0.000 1.187 139 P CA -0.179 62.964 63.100 0.071 0.000 0.766 139 P CB 0.879 32.605 31.700 0.044 0.000 0.820 140 V N 3.882 123.853 119.914 0.095 0.000 2.357 140 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 140 V C 0.213 176.339 176.094 0.053 0.000 1.018 140 V CA -0.063 62.313 62.300 0.127 0.000 0.841 140 V CB 1.355 33.233 31.823 0.093 0.000 0.991 140 V HN 0.495 nan 8.190 nan 0.000 0.437 141 T N 4.690 119.224 114.554 -0.033 0.000 2.779 141 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 141 T C -0.301 174.232 174.700 -0.278 0.000 0.987 141 T CA -0.347 61.662 62.100 -0.151 0.000 0.966 141 T CB 1.666 70.398 68.868 -0.226 0.000 0.933 141 T HN 0.298 nan 8.240 nan 0.000 0.442 142 V N 4.795 124.614 119.914 -0.159 0.000 2.350 142 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 142 V C 0.147 176.182 176.094 -0.098 0.000 1.028 142 V CA -0.448 61.768 62.300 -0.140 0.000 0.860 142 V CB 0.721 32.517 31.823 -0.045 0.000 0.990 142 V HN 0.971 nan 8.190 nan 0.000 0.453 143 Y N 3.458 123.832 120.300 0.122 0.000 2.337 143 Y HA 0.345 4.895 4.550 -0.000 0.000 0.293 143 Y C 1.491 177.465 175.900 0.123 0.000 1.123 143 Y CA 0.639 58.806 58.100 0.111 0.000 1.201 143 Y CB 0.450 38.976 38.460 0.110 0.000 1.011 143 Y HN 0.726 nan 8.280 nan 0.000 0.545 144 G N -1.001 107.982 108.800 0.305 0.000 2.368 144 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 144 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 144 G C -2.243 172.841 174.900 0.306 0.000 1.467 144 G CA -0.785 44.480 45.100 0.274 0.000 0.804 144 G HN -0.259 nan 8.290 nan 0.000 0.535 145 V N 1.550 121.599 119.914 0.225 0.000 2.419 145 V HA 0.715 4.835 4.120 -0.000 0.000 0.287 145 V C -0.874 175.344 176.094 0.208 0.000 1.017 145 V CA -0.361 62.014 62.300 0.126 0.000 0.844 145 V CB 1.208 33.034 31.823 0.005 0.000 1.011 145 V HN 0.924 nan 8.190 nan 0.000 0.429 146 D N 2.448 123.045 120.400 0.329 0.000 2.710 146 D HA 0.324 4.964 4.640 -0.000 0.000 0.276 146 D C 0.339 176.888 176.300 0.414 0.000 1.267 146 D CA -0.640 53.573 54.000 0.355 0.000 0.772 146 D CB 2.074 43.111 40.800 0.395 0.000 1.299 146 D HN 0.230 nan 8.370 nan 0.000 0.421 147 K N -0.089 120.460 120.400 0.248 0.000 2.365 147 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 147 K C -0.071 176.457 176.600 -0.120 0.000 1.042 147 K CA 0.579 56.859 56.287 -0.013 0.000 0.987 147 K CB 0.273 32.598 32.500 -0.291 0.000 0.779 147 K HN 0.157 nan 8.250 nan 0.000 0.484 148 F N 1.452 121.511 119.950 0.181 0.000 2.493 148 F HA 0.317 4.844 4.527 -0.000 0.000 0.329 148 F C -2.046 173.665 175.800 -0.147 0.000 1.126 148 F CA -2.696 55.301 58.000 -0.006 0.000 0.937 148 F CB 1.528 40.507 39.000 -0.036 0.000 1.146 148 F HN -0.142 nan 8.300 nan 0.000 0.442 149 P HA 0.395 nan 4.420 nan 0.000 0.321 149 P C -1.042 176.104 177.300 -0.257 0.000 1.304 149 P CA -0.819 61.836 63.100 -0.741 0.000 0.759 149 P CB 1.077 32.079 31.700 -1.164 0.000 1.385 150 R N 0.084 120.455 120.500 -0.214 0.000 2.267 150 R HA 0.274 4.614 4.340 -0.000 0.000 0.319 150 R C 1.642 177.961 176.300 0.032 0.000 1.067 150 R CA -0.285 55.764 56.100 -0.086 0.000 0.936 150 R CB 0.295 30.512 30.300 -0.138 0.000 1.006 150 R HN 0.500 nan 8.270 nan 0.000 0.452 151 M N 3.439 123.046 119.600 0.011 0.000 2.113 151 M HA -0.236 4.244 4.480 -0.000 0.000 0.255 151 M C 1.631 177.975 176.300 0.072 0.000 1.073 151 M CA 2.290 57.615 55.300 0.041 0.000 1.091 151 M CB -0.014 32.569 32.600 -0.028 0.000 1.309 151 M HN 0.582 nan 8.290 nan 0.000 0.407 152 V N -2.538 117.364 119.914 -0.020 0.000 3.078 152 V HA -0.151 3.968 4.120 -0.000 0.000 0.265 152 V C 0.922 176.945 176.094 -0.119 0.000 1.122 152 V CA 1.763 64.023 62.300 -0.065 0.000 1.141 152 V CB -1.190 30.575 31.823 -0.097 0.000 0.735 152 V HN 0.373 nan 8.190 nan 0.000 0.498 153 D N -0.978 119.333 120.400 -0.148 0.000 2.349 153 D HA 0.079 4.718 4.640 -0.000 0.000 0.224 153 D C 1.345 177.168 176.300 -0.794 0.000 1.029 153 D CA 0.908 54.654 54.000 -0.423 0.000 0.879 153 D CB 0.171 40.707 40.800 -0.440 0.000 0.906 153 D HN 0.678 nan 8.370 nan 0.000 0.528 154 Y N -0.921 119.315 120.300 -0.107 0.000 2.664 154 Y HA 0.259 4.809 4.550 -0.000 0.000 0.278 154 Y C 0.607 176.618 175.900 0.185 0.000 1.130 154 Y CA -0.223 57.914 58.100 0.061 0.000 1.260 154 Y CB 1.209 39.698 38.460 0.048 0.000 1.369 154 Y HN -0.247 nan 8.280 nan 0.000 0.499 155 V N 0.485 120.498 119.914 0.166 0.000 2.891 155 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 155 V C -1.756 174.311 176.094 -0.045 0.000 1.171 155 V CA -0.946 61.386 62.300 0.053 0.000 0.943 155 V CB 2.178 33.915 31.823 -0.143 0.000 1.037 155 V HN -0.226 nan 8.190 nan 0.000 0.427 156 V N 8.505 128.384 119.914 -0.059 0.000 2.304 156 V HA 0.451 4.571 4.120 -0.000 0.000 0.269 156 V C -1.929 174.107 176.094 -0.097 0.000 1.036 156 V CA -1.285 60.970 62.300 -0.075 0.000 0.840 156 V CB 1.203 32.991 31.823 -0.058 0.000 1.036 156 V HN 0.898 nan 8.190 nan 0.000 0.466 157 P HA 0.200 nan 4.420 nan 0.000 0.271 157 P C 0.200 177.448 177.300 -0.087 0.000 1.216 157 P CA -0.014 63.011 63.100 -0.126 0.000 0.776 157 P CB 0.420 32.032 31.700 -0.147 0.000 0.881 158 T N -2.292 112.220 114.554 -0.071 0.000 2.868 158 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 158 T C 1.136 175.805 174.700 -0.051 0.000 1.028 158 T CA 0.172 62.243 62.100 -0.050 0.000 1.059 158 T CB 0.305 69.153 68.868 -0.033 0.000 0.991 158 T HN 0.854 nan 8.240 nan 0.000 0.531 159 G N -0.011 108.765 108.800 -0.040 0.000 2.143 159 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.248 159 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.248 159 G C -0.085 174.790 174.900 -0.041 0.000 0.991 159 G CA -0.004 45.075 45.100 -0.035 0.000 0.689 159 G HN 1.068 nan 8.290 nan 0.000 0.522 160 V N 0.015 119.900 119.914 -0.049 0.000 2.876 160 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 160 V C 0.224 176.286 176.094 -0.053 0.000 1.085 160 V CA -1.041 61.226 62.300 -0.054 0.000 0.945 160 V CB 2.037 33.818 31.823 -0.071 0.000 1.017 160 V HN 0.352 nan 8.190 nan 0.000 0.428 161 R N 3.346 123.814 120.500 -0.053 0.000 2.599 161 R HA 0.747 5.087 4.340 -0.000 0.000 0.295 161 R C -1.481 174.775 176.300 -0.073 0.000 0.963 161 R CA -0.680 55.386 56.100 -0.057 0.000 0.883 161 R CB 2.355 32.627 30.300 -0.046 0.000 1.171 161 R HN 0.578 nan 8.270 nan 0.000 0.450 162 I N 2.128 122.645 120.570 -0.089 0.000 2.517 162 I HA 0.193 4.363 4.170 -0.000 0.000 0.280 162 I C 0.814 176.841 176.117 -0.151 0.000 1.061 162 I CA -0.249 60.986 61.300 -0.109 0.000 1.091 162 I CB 1.971 39.912 38.000 -0.099 0.000 1.205 162 I HN 0.791 nan 8.210 nan 0.000 0.459 163 A N 3.786 126.472 122.820 -0.225 0.000 1.933 163 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 163 A C 0.874 178.221 177.584 -0.395 0.000 1.175 163 A CA 1.622 53.423 52.037 -0.392 0.000 0.628 163 A CB -0.111 18.437 19.000 -0.752 0.000 0.814 163 A HN 0.697 nan 8.150 nan 0.000 0.444 164 D N -1.849 118.371 120.400 -0.300 0.000 2.358 164 D HA 0.538 5.178 4.640 -0.000 0.000 0.253 164 D C 0.352 176.597 176.300 -0.091 0.000 1.288 164 D CA 0.201 54.108 54.000 -0.155 0.000 0.950 164 D CB 1.001 41.751 40.800 -0.083 0.000 1.197 164 D HN 0.071 nan 8.370 nan 0.000 0.550 165 A N 3.129 125.894 122.820 -0.092 0.000 2.239 165 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 165 A C 1.388 178.935 177.584 -0.062 0.000 1.171 165 A CA 0.491 52.478 52.037 -0.083 0.000 0.768 165 A CB -0.063 18.875 19.000 -0.103 0.000 0.790 165 A HN 0.465 nan 8.150 nan 0.000 0.478 166 D N 0.085 120.460 120.400 -0.042 0.000 2.309 166 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 166 D C 1.547 177.881 176.300 0.057 0.000 0.968 166 D CA 0.907 54.903 54.000 -0.006 0.000 0.882 166 D CB -0.113 40.697 40.800 0.016 0.000 0.918 166 D HN 0.470 nan 8.370 nan 0.000 0.503 167 R N -0.174 120.368 120.500 0.071 0.000 2.468 167 R HA 0.213 4.553 4.340 -0.000 0.000 0.280 167 R C -0.490 175.883 176.300 0.122 0.000 0.963 167 R CA -0.025 56.192 56.100 0.196 0.000 1.083 167 R CB 1.300 31.705 30.300 0.175 0.000 1.200 167 R HN -0.085 nan 8.270 nan 0.000 0.541 168 V N 1.563 121.482 119.914 0.008 0.000 2.409 168 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 168 V C 0.054 176.111 176.094 -0.063 0.000 1.017 168 V CA -0.878 61.360 62.300 -0.103 0.000 0.841 168 V CB 1.808 33.566 31.823 -0.109 0.000 1.003 168 V HN 0.163 nan 8.190 nan 0.000 0.426 169 R N 2.392 122.843 120.500 -0.081 0.000 2.594 169 R HA 0.368 4.708 4.340 -0.000 0.000 0.272 169 R C -0.212 176.073 176.300 -0.024 0.000 1.074 169 R CA -0.729 55.363 56.100 -0.013 0.000 1.105 169 R CB 0.857 31.159 30.300 0.004 0.000 1.008 169 R HN 0.562 nan 8.270 nan 0.000 0.472 170 L N 1.799 123.014 121.223 -0.013 0.000 2.525 170 L HA 0.092 4.432 4.340 -0.000 0.000 0.278 170 L C 1.111 177.988 176.870 0.012 0.000 1.218 170 L CA 2.045 56.854 54.840 -0.051 0.000 0.878 170 L CB 0.617 42.559 42.059 -0.194 0.000 1.127 170 L HN 0.929 nan 8.230 nan 0.000 0.492 171 G N 2.636 111.445 108.800 0.015 0.000 2.201 171 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.212 171 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.212 171 G C 0.338 175.271 174.900 0.056 0.000 0.994 171 G CA 0.081 45.231 45.100 0.082 0.000 0.644 171 G HN 1.226 nan 8.290 nan 0.000 0.508 172 A N 0.772 123.589 122.820 -0.006 0.000 2.425 172 A HA 0.576 4.896 4.320 -0.000 0.000 0.249 172 A C 0.109 177.701 177.584 0.013 0.000 1.084 172 A CA 0.195 52.203 52.037 -0.047 0.000 0.781 172 A CB 0.246 19.174 19.000 -0.120 0.000 1.019 172 A HN 0.836 nan 8.150 nan 0.000 0.490 173 H N 3.387 122.407 119.070 -0.084 0.000 2.685 173 H HA 0.483 5.039 4.556 -0.000 0.000 0.307 173 H C -1.668 173.621 175.328 -0.064 0.000 1.017 173 H CA -0.450 55.564 56.048 -0.057 0.000 1.237 173 H CB 0.503 30.235 29.762 -0.049 0.000 1.409 173 H HN 0.543 nan 8.280 nan 0.000 0.488 174 L N 5.183 126.304 121.223 -0.170 0.000 2.324 174 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 174 L C 0.658 177.423 176.870 -0.174 0.000 1.012 174 L CA -0.832 53.940 54.840 -0.115 0.000 0.859 174 L CB 1.290 43.287 42.059 -0.102 0.000 1.224 174 L HN 0.530 nan 8.230 nan 0.000 0.429 175 A N 4.924 127.691 122.820 -0.089 0.000 2.366 175 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 175 A C -2.310 175.240 177.584 -0.056 0.000 1.084 175 A CA -1.148 50.845 52.037 -0.074 0.000 0.794 175 A CB -0.230 18.800 19.000 0.051 0.000 1.034 175 A HN 0.428 nan 8.150 nan 0.000 0.491 176 P HA 0.241 nan 4.420 nan 0.000 0.264 176 P C 0.932 178.218 177.300 -0.023 0.000 1.183 176 P CA 2.046 65.125 63.100 -0.036 0.000 0.763 176 P CB 0.565 32.250 31.700 -0.025 0.000 0.807 177 G N 1.203 109.988 108.800 -0.025 0.000 2.175 177 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 177 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 177 G C 0.279 175.167 174.900 -0.020 0.000 0.982 177 G CA -0.084 45.005 45.100 -0.018 0.000 0.641 177 G HN 0.593 nan 8.290 nan 0.000 0.527 178 T N 1.743 116.281 114.554 -0.027 0.000 2.856 178 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 178 T C 0.051 174.729 174.700 -0.035 0.000 0.980 178 T CA 0.674 62.756 62.100 -0.029 0.000 1.091 178 T CB 1.542 70.389 68.868 -0.036 0.000 0.936 178 T HN 0.180 nan 8.240 nan 0.000 0.503 179 T N 2.973 117.509 114.554 -0.031 0.000 2.812 179 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 179 T C -0.366 174.312 174.700 -0.037 0.000 0.990 179 T CA -0.517 61.563 62.100 -0.034 0.000 0.960 179 T CB 1.045 69.899 68.868 -0.022 0.000 0.948 179 T HN 0.319 nan 8.240 nan 0.000 0.438 180 V N 5.597 125.479 119.914 -0.052 0.000 2.350 180 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 180 V C 0.277 176.334 176.094 -0.062 0.000 1.028 180 V CA -0.773 61.495 62.300 -0.053 0.000 0.860 180 V CB 0.943 32.724 31.823 -0.070 0.000 0.990 180 V HN 0.787 nan 8.190 nan 0.000 0.453 181 M N 2.458 122.043 119.600 -0.024 0.000 2.154 181 M HA 0.375 4.855 4.480 -0.000 0.000 0.251 181 M C 1.496 177.792 176.300 -0.006 0.000 1.200 181 M CA -0.207 55.091 55.300 -0.004 0.000 0.967 181 M CB 0.087 32.738 32.600 0.084 0.000 1.362 181 M HN 0.672 nan 8.290 nan 0.000 0.522 182 H N -0.274 118.803 119.070 0.011 0.000 2.387 182 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 182 H C 1.444 176.790 175.328 0.030 0.000 1.090 182 H CA 1.755 57.813 56.048 0.018 0.000 1.332 182 H CB 0.002 29.771 29.762 0.013 0.000 1.386 182 H HN 0.532 nan 8.280 nan 0.000 0.516 183 E N 0.970 121.269 120.200 0.165 0.000 2.478 183 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 183 E C 0.932 177.592 176.600 0.100 0.000 1.045 183 E CA 0.188 56.653 56.400 0.108 0.000 0.868 183 E CB -0.091 29.657 29.700 0.079 0.000 0.885 183 E HN 0.432 nan 8.360 nan 0.000 0.505 184 G N 0.300 109.152 108.800 0.087 0.000 2.544 184 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 184 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 184 G C -0.952 174.039 174.900 0.151 0.000 1.247 184 G CA -0.202 44.945 45.100 0.078 0.000 0.840 184 G HN 0.181 nan 8.290 nan 0.000 0.578 185 F N 1.658 121.595 119.950 -0.022 0.000 2.596 185 F HA 0.578 5.105 4.527 -0.000 0.000 0.311 185 F C -1.185 174.592 175.800 -0.038 0.000 1.116 185 F CA -1.077 56.906 58.000 -0.028 0.000 0.957 185 F CB 2.080 41.067 39.000 -0.022 0.000 1.250 185 F HN 0.423 nan 8.300 nan 0.000 0.444 186 V N 5.978 125.214 119.914 -1.131 0.000 2.525 186 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 186 V C -0.335 175.071 176.094 -1.148 0.000 1.034 186 V CA -0.837 60.909 62.300 -0.923 0.000 0.863 186 V CB 1.345 32.922 31.823 -0.410 0.000 0.999 186 V HN 0.853 nan 8.190 nan 0.000 0.423 187 N N 2.025 120.164 118.700 -0.935 0.000 2.418 187 N HA 0.335 5.075 4.740 -0.000 0.000 0.283 187 N C -0.473 174.836 175.510 -0.334 0.000 1.267 187 N CA -0.381 52.352 53.050 -0.528 0.000 0.975 187 N CB 0.946 39.265 38.487 -0.281 0.000 1.167 187 N HN 0.662 nan 8.380 nan 0.000 0.581 188 Y N -0.095 120.027 120.300 -0.295 0.000 2.314 188 Y HA 0.220 4.769 4.550 -0.000 0.000 0.334 188 Y C 0.782 176.577 175.900 -0.175 0.000 1.266 188 Y CA -0.871 57.099 58.100 -0.217 0.000 1.391 188 Y CB 0.047 38.372 38.460 -0.225 0.000 1.306 188 Y HN 0.705 nan 8.280 nan 0.000 0.558 189 N N -0.162 118.483 118.700 -0.093 0.000 2.740 189 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 189 N C -1.507 173.810 175.510 -0.322 0.000 1.062 189 N CA 0.913 53.837 53.050 -0.210 0.000 0.704 189 N CB -1.256 37.093 38.487 -0.230 0.000 0.968 189 N HN 1.256 nan 8.380 nan 0.000 0.547 190 A N -1.650 121.035 122.820 -0.225 0.000 2.610 190 A HA 0.913 5.233 4.320 -0.000 0.000 0.291 190 A C 0.733 178.242 177.584 -0.124 0.000 1.086 190 A CA 0.351 52.267 52.037 -0.201 0.000 0.677 190 A CB 1.165 20.015 19.000 -0.250 0.000 1.278 190 A HN 1.303 nan 8.150 nan 0.000 0.414 191 G N -0.688 108.055 108.800 -0.095 0.000 2.240 191 G HA2 0.566 4.526 3.960 -0.000 0.000 0.199 191 G HA3 0.566 4.526 3.960 -0.000 0.000 0.199 191 G C -0.211 174.688 174.900 -0.002 0.000 1.342 191 G CA 0.775 45.848 45.100 -0.045 0.000 1.145 191 G HN 2.332 nan 8.290 nan 0.000 0.477 192 T N -0.785 113.812 114.554 0.072 0.000 2.863 192 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 192 T C 1.035 175.816 174.700 0.135 0.000 1.009 192 T CA -0.502 61.635 62.100 0.062 0.000 0.989 192 T CB 1.866 70.752 68.868 0.030 0.000 1.004 192 T HN 0.654 nan 8.240 nan 0.000 0.455 193 L N 1.288 122.554 121.223 0.071 0.000 2.477 193 L HA 0.423 4.763 4.340 -0.000 0.000 0.220 193 L C 1.444 178.361 176.870 0.078 0.000 1.106 193 L CA 0.331 55.221 54.840 0.084 0.000 0.851 193 L CB -0.292 41.781 42.059 0.023 0.000 0.994 193 L HN 0.996 nan 8.230 nan 0.000 0.462 194 G N -0.819 108.009 108.800 0.047 0.000 2.896 194 G HA2 0.591 4.551 3.960 -0.000 0.000 0.247 194 G HA3 0.591 4.551 3.960 -0.000 0.000 0.247 194 G C -1.435 173.473 174.900 0.014 0.000 1.187 194 G CA 0.088 45.205 45.100 0.028 0.000 0.837 194 G HN -0.031 nan 8.290 nan 0.000 0.559 195 A N 0.020 122.844 122.820 0.006 0.000 2.347 195 A HA 0.696 5.016 4.320 -0.000 0.000 0.287 195 A C 0.012 177.595 177.584 -0.002 0.000 1.199 195 A CA 0.122 52.158 52.037 -0.001 0.000 0.851 195 A CB 0.015 19.013 19.000 -0.003 0.000 1.118 195 A HN 0.833 nan 8.150 nan 0.000 0.525 196 S N 1.541 117.238 115.700 -0.006 0.000 2.541 196 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 196 S C -0.601 173.992 174.600 -0.011 0.000 1.112 196 S CA -0.538 57.657 58.200 -0.007 0.000 0.925 196 S CB 1.454 64.649 63.200 -0.008 0.000 1.067 196 S HN 0.796 nan 8.310 nan 0.000 0.479 197 M N 3.782 123.377 119.600 -0.008 0.000 2.084 197 M HA 0.447 4.927 4.480 -0.000 0.000 0.351 197 M C -1.547 174.748 176.300 -0.007 0.000 1.240 197 M CA -0.371 54.925 55.300 -0.007 0.000 1.083 197 M CB 0.104 32.703 32.600 -0.001 0.000 1.593 197 M HN 0.341 nan 8.290 nan 0.000 0.463 198 V N 6.858 126.765 119.914 -0.011 0.000 2.293 198 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 198 V C 0.116 176.212 176.094 0.003 0.000 1.021 198 V CA -0.309 61.984 62.300 -0.011 0.000 0.815 198 V CB 0.662 32.468 31.823 -0.028 0.000 1.025 198 V HN 0.914 nan 8.190 nan 0.000 0.448 199 E N 2.908 123.115 120.200 0.013 0.000 2.583 199 E HA 0.354 4.704 4.350 -0.000 0.000 0.213 199 E C 0.866 177.488 176.600 0.038 0.000 0.989 199 E CA 0.037 56.455 56.400 0.031 0.000 0.991 199 E CB 1.582 31.302 29.700 0.032 0.000 1.040 199 E HN 0.771 nan 8.360 nan 0.000 0.481 200 G N 0.822 109.641 108.800 0.032 0.000 3.176 200 G HA2 0.504 4.464 3.960 -0.000 0.000 0.272 200 G HA3 0.504 4.464 3.960 -0.000 0.000 0.272 200 G C -0.911 174.033 174.900 0.073 0.000 1.349 200 G CA -0.889 44.237 45.100 0.043 0.000 0.953 200 G HN -0.089 nan 8.290 nan 0.000 0.559 201 R N -0.048 120.508 120.500 0.093 0.000 2.265 201 R HA 0.412 4.752 4.340 -0.000 0.000 0.328 201 R C -0.791 175.580 176.300 0.119 0.000 0.969 201 R CA -0.412 55.802 56.100 0.189 0.000 0.832 201 R CB 1.710 32.137 30.300 0.213 0.000 1.139 201 R HN 0.276 nan 8.270 nan 0.000 0.457 202 I N 2.724 123.326 120.570 0.053 0.000 2.307 202 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 202 I C 0.280 176.369 176.117 -0.047 0.000 1.054 202 I CA -0.190 61.087 61.300 -0.038 0.000 1.218 202 I CB 1.420 39.351 38.000 -0.115 0.000 1.398 202 I HN 0.556 nan 8.210 nan 0.000 0.475 203 S N 4.135 119.843 115.700 0.013 0.000 2.596 203 S HA 0.369 4.839 4.470 -0.000 0.000 0.260 203 S C 0.597 175.127 174.600 -0.116 0.000 1.336 203 S CA -0.744 57.464 58.200 0.012 0.000 0.993 203 S CB 0.903 64.113 63.200 0.018 0.000 0.923 203 S HN 0.712 nan 8.310 nan 0.000 0.567 204 A N 0.310 123.016 122.820 -0.191 0.000 2.511 204 A HA 0.488 4.807 4.320 -0.000 0.000 0.242 204 A C 1.503 178.931 177.584 -0.260 0.000 1.069 204 A CA 0.253 52.042 52.037 -0.414 0.000 0.763 204 A CB -1.119 17.492 19.000 -0.649 0.000 1.001 204 A HN 1.780 nan 8.150 nan 0.000 0.498 205 G N 0.756 109.389 108.800 -0.278 0.000 2.199 205 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 205 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 205 G C 0.246 175.195 174.900 0.080 0.000 0.982 205 G CA 0.187 45.232 45.100 -0.091 0.000 0.632 205 G HN 1.412 nan 8.290 nan 0.000 0.529 206 V N 1.087 120.983 119.914 -0.030 0.000 2.498 206 V HA 0.602 4.722 4.120 -0.000 0.000 0.279 206 V C 0.551 176.633 176.094 -0.020 0.000 1.048 206 V CA -0.507 61.794 62.300 0.000 0.000 0.967 206 V CB 1.746 33.553 31.823 -0.026 0.000 0.988 206 V HN 0.260 nan 8.190 nan 0.000 0.473 207 V N 5.467 125.387 119.914 0.010 0.000 2.555 207 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 207 V C -0.360 175.727 176.094 -0.012 0.000 1.038 207 V CA -0.567 61.727 62.300 -0.009 0.000 0.887 207 V CB 2.181 34.013 31.823 0.015 0.000 0.991 207 V HN 0.588 nan 8.190 nan 0.000 0.434 208 V N 3.679 123.583 119.914 -0.016 0.000 2.409 208 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 208 V C 0.761 176.852 176.094 -0.004 0.000 1.020 208 V CA -0.330 61.962 62.300 -0.012 0.000 0.848 208 V CB 1.595 33.408 31.823 -0.017 0.000 0.990 208 V HN 0.970 nan 8.190 nan 0.000 0.430 209 G N 2.170 110.968 108.800 -0.003 0.000 2.599 209 G HA2 0.290 4.250 3.960 -0.000 0.000 0.264 209 G HA3 0.290 4.250 3.960 -0.000 0.000 0.264 209 G C -0.366 174.537 174.900 0.005 0.000 1.200 209 G CA -0.290 44.811 45.100 0.002 0.000 0.896 209 G HN 0.695 nan 8.290 nan 0.000 0.536 210 D N -0.849 119.555 120.400 0.008 0.000 2.458 210 D HA 0.358 4.998 4.640 -0.000 0.000 0.243 210 D C 1.455 177.757 176.300 0.004 0.000 1.146 210 D CA 1.584 55.589 54.000 0.009 0.000 0.877 210 D CB 0.501 41.306 40.800 0.010 0.000 1.176 210 D HN 0.975 nan 8.370 nan 0.000 0.461 211 G N 2.443 111.245 108.800 0.003 0.000 2.176 211 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 211 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 211 G C 0.335 175.236 174.900 0.000 0.000 0.979 211 G CA 0.386 45.487 45.100 0.001 0.000 0.641 211 G HN 0.599 nan 8.290 nan 0.000 0.530 212 S N 1.185 116.884 115.700 -0.000 0.000 2.537 212 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 212 S C -0.500 174.097 174.600 -0.005 0.000 1.272 212 S CA -0.440 57.759 58.200 -0.002 0.000 1.050 212 S CB 1.477 64.675 63.200 -0.003 0.000 0.961 212 S HN 0.316 nan 8.310 nan 0.000 0.496 213 D N 1.582 121.979 120.400 -0.005 0.000 2.256 213 D HA 0.436 5.076 4.640 -0.000 0.000 0.246 213 D C -0.842 175.452 176.300 -0.009 0.000 1.042 213 D CA -0.338 53.659 54.000 -0.006 0.000 0.841 213 D CB 1.799 42.597 40.800 -0.003 0.000 1.223 213 D HN 0.174 nan 8.370 nan 0.000 0.470 214 V N 1.926 121.834 119.914 -0.010 0.000 2.334 214 V HA 0.531 4.651 4.120 -0.000 0.000 0.281 214 V C 1.079 177.169 176.094 -0.007 0.000 1.016 214 V CA -0.850 61.442 62.300 -0.014 0.000 0.832 214 V CB 1.295 33.108 31.823 -0.016 0.000 0.999 214 V HN 0.596 nan 8.190 nan 0.000 0.439 215 G N 3.277 112.071 108.800 -0.011 0.000 2.636 215 G HA2 0.421 4.381 3.960 -0.000 0.000 0.246 215 G HA3 0.421 4.381 3.960 -0.000 0.000 0.246 215 G C 0.626 175.527 174.900 0.002 0.000 1.216 215 G CA 0.049 45.147 45.100 -0.004 0.000 0.854 215 G HN 1.042 nan 8.290 nan 0.000 0.572 216 G N -1.326 107.479 108.800 0.009 0.000 2.272 216 G HA2 0.504 4.464 3.960 -0.000 0.000 0.247 216 G HA3 0.504 4.464 3.960 -0.000 0.000 0.247 216 G C 1.280 176.189 174.900 0.015 0.000 1.272 216 G CA 0.701 45.812 45.100 0.018 0.000 0.921 216 G HN 2.002 nan 8.290 nan 0.000 0.495 217 G N 0.952 109.766 108.800 0.024 0.000 2.179 217 G HA2 0.098 4.058 3.960 -0.000 0.000 0.260 217 G HA3 0.098 4.058 3.960 -0.000 0.000 0.260 217 G C 0.806 175.713 174.900 0.011 0.000 0.977 217 G CA 0.671 45.784 45.100 0.022 0.000 0.641 217 G HN 1.981 nan 8.290 nan 0.000 0.533 218 A N -0.082 122.735 122.820 -0.006 0.000 2.445 218 A HA 0.666 4.986 4.320 -0.000 0.000 0.242 218 A C 0.772 178.336 177.584 -0.034 0.000 1.075 218 A CA 1.166 53.176 52.037 -0.044 0.000 0.777 218 A CB 0.750 19.714 19.000 -0.060 0.000 1.013 218 A HN 1.626 nan 8.150 nan 0.000 0.493 219 S N 1.742 117.388 115.700 -0.091 0.000 2.530 219 S HA 0.581 5.051 4.470 -0.000 0.000 0.322 219 S C -0.631 173.918 174.600 -0.085 0.000 1.085 219 S CA -0.573 57.608 58.200 -0.031 0.000 1.096 219 S CB -0.239 63.021 63.200 0.100 0.000 0.988 219 S HN 0.471 nan 8.310 nan 0.000 0.466 220 I N 5.408 125.967 120.570 -0.018 0.000 2.330 220 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 220 I C 0.620 176.753 176.117 0.026 0.000 1.001 220 I CA -0.405 60.878 61.300 -0.027 0.000 1.193 220 I CB 1.117 39.099 38.000 -0.029 0.000 1.345 220 I HN 0.907 nan 8.210 nan 0.000 0.461 221 M N 3.839 123.468 119.600 0.049 0.000 2.588 221 M HA -0.139 4.341 4.480 -0.000 0.000 0.211 221 M C 0.250 176.600 176.300 0.083 0.000 0.450 221 M CA 0.308 55.645 55.300 0.063 0.000 0.601 221 M CB -0.749 31.870 32.600 0.030 0.000 2.236 221 M HN 0.879 nan 8.290 nan 0.000 0.787 222 G N 0.324 109.215 108.800 0.151 0.000 2.563 222 G HA2 0.514 4.473 3.960 -0.000 0.000 0.283 222 G HA3 0.514 4.473 3.960 -0.000 0.000 0.283 222 G C -0.216 174.709 174.900 0.042 0.000 1.309 222 G CA -0.047 45.121 45.100 0.114 0.000 1.022 222 G HN 0.372 nan 8.290 nan 0.000 0.501 223 T N 1.062 115.613 114.554 -0.006 0.000 2.908 223 T HA 0.122 4.472 4.350 -0.000 0.000 0.301 223 T C 1.263 175.900 174.700 -0.105 0.000 1.019 223 T CA 0.502 62.573 62.100 -0.047 0.000 1.152 223 T CB 0.076 68.914 68.868 -0.050 0.000 0.966 223 T HN 0.591 nan 8.240 nan 0.000 0.540 224 L N 1.540 122.708 121.223 -0.092 0.000 4.429 224 L HA -0.274 4.066 4.340 -0.000 0.000 0.422 224 L C 2.026 178.808 176.870 -0.146 0.000 1.149 224 L CA 0.807 55.575 54.840 -0.120 0.000 0.972 224 L CB -2.188 39.780 42.059 -0.152 0.000 2.059 224 L HN 0.876 nan 8.230 nan 0.000 0.870 225 S N -1.468 114.182 115.700 -0.083 0.000 2.489 225 S HA 0.386 4.856 4.470 -0.000 0.000 0.228 225 S C 1.250 175.866 174.600 0.026 0.000 0.995 225 S CA 1.074 59.286 58.200 0.020 0.000 0.934 225 S CB 1.061 64.380 63.200 0.199 0.000 0.771 225 S HN 1.054 nan 8.310 nan 0.000 0.522 226 G N 0.749 109.547 108.800 -0.002 0.000 2.130 226 G HA2 0.148 4.108 3.960 -0.000 0.000 0.151 226 G HA3 0.148 4.108 3.960 -0.000 0.000 0.151 226 G C 0.438 175.341 174.900 0.004 0.000 1.173 226 G CA -0.198 44.902 45.100 -0.001 0.000 1.278 226 G HN 1.002 nan 8.290 nan 0.000 0.479 227 G N 1.984 110.790 108.800 0.010 0.000 2.979 227 G HA2 0.353 4.313 3.960 -0.000 0.000 0.225 227 G HA3 0.353 4.313 3.960 -0.000 0.000 0.225 227 G C 1.824 176.739 174.900 0.024 0.000 0.862 227 G CA 1.540 46.651 45.100 0.018 0.000 1.798 227 G HN 2.047 nan 8.290 nan 0.000 0.562 228 G N 0.874 109.682 108.800 0.012 0.000 2.960 228 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.269 228 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.269 228 G C 1.794 176.701 174.900 0.013 0.000 1.073 228 G CA 2.112 47.217 45.100 0.008 0.000 0.743 228 G HN 0.549 nan 8.290 nan 0.000 0.661 229 T N -0.576 113.990 114.554 0.020 0.000 2.564 229 T HA -0.027 4.323 4.350 -0.000 0.000 0.259 229 T C 1.265 175.974 174.700 0.014 0.000 1.087 229 T CA 1.280 63.388 62.100 0.012 0.000 1.184 229 T CB -0.345 68.535 68.868 0.021 0.000 0.864 229 T HN 0.550 nan 8.240 nan 0.000 0.403 230 H N 1.165 120.223 119.070 -0.021 0.000 2.629 230 H HA 0.421 4.977 4.556 -0.000 0.000 0.357 230 H C 0.112 175.419 175.328 -0.035 0.000 1.121 230 H CA -0.765 55.263 56.048 -0.034 0.000 1.406 230 H CB 0.717 30.457 29.762 -0.037 0.000 1.456 230 H HN 0.223 nan 8.280 nan 0.000 0.579 231 V N 4.626 124.677 119.914 0.230 0.000 2.732 231 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 231 V C 0.423 176.587 176.094 0.117 0.000 1.060 231 V CA -0.628 61.748 62.300 0.127 0.000 1.038 231 V CB 0.619 32.485 31.823 0.072 0.000 1.003 231 V HN 0.689 nan 8.190 nan 0.000 0.481 232 I N 2.528 123.128 120.570 0.050 0.000 2.676 232 I HA 0.933 5.103 4.170 -0.000 0.000 0.309 232 I C 0.028 176.147 176.117 0.004 0.000 0.990 232 I CA -0.334 60.970 61.300 0.007 0.000 1.168 232 I CB 2.083 40.077 38.000 -0.010 0.000 1.343 232 I HN 0.938 nan 8.210 nan 0.000 0.482 233 S N 5.477 121.168 115.700 -0.016 0.000 2.661 233 S HA 0.754 5.224 4.470 -0.000 0.000 0.285 233 S C -0.557 174.031 174.600 -0.019 0.000 1.138 233 S CA -0.861 57.333 58.200 -0.010 0.000 0.855 233 S CB 2.048 65.244 63.200 -0.007 0.000 1.136 233 S HN 0.949 nan 8.310 nan 0.000 0.484 234 I N -0.682 119.879 120.570 -0.015 0.000 2.646 234 I HA 0.867 5.037 4.170 -0.000 0.000 0.299 234 I C 0.310 176.422 176.117 -0.008 0.000 1.036 234 I CA -0.835 60.458 61.300 -0.012 0.000 1.074 234 I CB 1.560 39.551 38.000 -0.015 0.000 1.258 234 I HN 0.831 nan 8.210 nan 0.000 0.430 235 G N 5.160 113.958 108.800 -0.003 0.000 2.666 235 G HA2 0.346 4.306 3.960 -0.000 0.000 0.207 235 G HA3 0.346 4.306 3.960 -0.000 0.000 0.207 235 G C -0.479 174.421 174.900 -0.000 0.000 1.481 235 G CA -0.780 44.318 45.100 -0.002 0.000 1.071 235 G HN 0.718 nan 8.290 nan 0.000 0.572 236 K N -0.032 120.369 120.400 0.001 0.000 2.118 236 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 236 K C 0.053 176.655 176.600 0.003 0.000 0.991 236 K CA -0.454 55.834 56.287 0.002 0.000 0.916 236 K CB 1.168 33.669 32.500 0.002 0.000 1.041 236 K HN 0.478 nan 8.250 nan 0.000 0.455 237 R N -0.933 119.569 120.500 0.002 0.000 3.758 237 R HA -0.203 4.137 4.340 -0.000 0.000 0.299 237 R C -0.555 175.748 176.300 0.005 0.000 1.182 237 R CA 0.219 56.321 56.100 0.003 0.000 0.809 237 R CB -2.853 27.448 30.300 0.002 0.000 1.249 237 R HN 0.536 nan 8.270 nan 0.000 0.497 238 C N 0.601 119.905 119.300 0.006 0.000 2.443 238 C HA 0.637 5.097 4.460 -0.000 0.000 0.369 238 C C 0.789 175.782 174.990 0.006 0.000 1.241 238 C CA -0.489 58.535 59.018 0.010 0.000 2.413 238 C CB 0.650 28.396 27.740 0.010 0.000 2.451 238 C HN 0.337 nan 8.230 nan 0.000 0.595 239 L N 2.669 123.898 121.223 0.010 0.000 2.439 239 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 239 L C -0.801 176.070 176.870 0.002 0.000 0.972 239 L CA -0.217 54.625 54.840 0.004 0.000 0.836 239 L CB 0.823 42.886 42.059 0.007 0.000 1.255 239 L HN 0.447 nan 8.230 nan 0.000 0.404 240 L N 2.774 123.989 121.223 -0.013 0.000 2.272 240 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 240 L C 0.943 177.798 176.870 -0.024 0.000 1.032 240 L CA -0.501 54.321 54.840 -0.029 0.000 0.810 240 L CB 1.499 43.526 42.059 -0.053 0.000 1.205 240 L HN 0.724 nan 8.230 nan 0.000 0.422 241 G N 2.005 110.792 108.800 -0.022 0.000 2.636 241 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 241 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 241 G C 0.240 175.127 174.900 -0.021 0.000 1.216 241 G CA -0.240 44.851 45.100 -0.015 0.000 0.854 241 G HN 0.798 nan 8.290 nan 0.000 0.572 242 A N 0.909 123.722 122.820 -0.010 0.000 2.531 242 A HA 0.328 4.648 4.320 -0.000 0.000 0.236 242 A C 1.184 178.762 177.584 -0.010 0.000 1.062 242 A CA 0.408 52.440 52.037 -0.007 0.000 0.760 242 A CB -0.153 18.847 19.000 0.001 0.000 0.995 242 A HN 1.097 nan 8.150 nan 0.000 0.501 243 N N -0.672 118.023 118.700 -0.009 0.000 2.681 243 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 243 N C 0.388 175.884 175.510 -0.024 0.000 1.133 243 N CA 1.394 54.443 53.050 -0.002 0.000 0.732 243 N CB -1.847 36.648 38.487 0.013 0.000 1.107 243 N HN 1.088 nan 8.380 nan 0.000 0.559 244 S N -1.631 114.026 115.700 -0.072 0.000 2.686 244 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 244 S C 0.700 175.096 174.600 -0.341 0.000 1.194 244 S CA 0.034 58.146 58.200 -0.147 0.000 0.990 244 S CB 2.486 65.608 63.200 -0.131 0.000 1.029 244 S HN 0.459 nan 8.310 nan 0.000 0.560 245 G N -0.972 107.433 108.800 -0.658 0.000 2.690 245 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 245 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 245 G C -2.173 172.141 174.900 -0.978 0.000 1.399 245 G CA -0.714 43.577 45.100 -1.349 0.000 0.890 245 G HN 0.878 nan 8.290 nan 0.000 0.485 246 L N 0.865 121.687 121.223 -0.668 0.000 2.476 246 L HA 0.768 5.108 4.340 -0.000 0.000 0.269 246 L C 0.505 177.324 176.870 -0.085 0.000 0.965 246 L CA -0.071 54.591 54.840 -0.298 0.000 0.845 246 L CB 2.104 44.032 42.059 -0.219 0.000 1.259 246 L HN 0.801 nan 8.230 nan 0.000 0.403 247 G N 5.313 114.100 108.800 -0.021 0.000 3.735 247 G HA2 0.392 4.352 3.960 -0.000 0.000 0.283 247 G HA3 0.392 4.352 3.960 -0.000 0.000 0.283 247 G C -0.127 174.760 174.900 -0.022 0.000 1.007 247 G CA 0.309 45.429 45.100 0.033 0.000 0.821 247 G HN 0.626 nan 8.290 nan 0.000 0.505 248 I N -3.547 116.980 120.570 -0.072 0.000 3.042 248 I HA 0.726 4.896 4.170 -0.000 0.000 0.310 248 I C -0.333 175.745 176.117 -0.064 0.000 1.117 248 I CA -1.063 60.198 61.300 -0.066 0.000 1.003 248 I CB 1.961 39.914 38.000 -0.078 0.000 1.228 248 I HN -0.234 nan 8.210 nan 0.000 0.443 249 S N 3.017 118.685 115.700 -0.052 0.000 2.592 249 S HA 0.607 5.076 4.470 -0.000 0.000 0.271 249 S C -0.262 174.325 174.600 -0.022 0.000 1.326 249 S CA -0.495 57.678 58.200 -0.045 0.000 1.024 249 S CB 0.664 63.828 63.200 -0.060 0.000 0.921 249 S HN 0.379 nan 8.310 nan 0.000 0.527 250 L N 1.571 122.788 121.223 -0.010 0.000 2.342 250 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 250 L C 1.140 178.018 176.870 0.013 0.000 1.008 250 L CA -0.840 54.015 54.840 0.025 0.000 0.818 250 L CB 1.470 43.551 42.059 0.036 0.000 1.296 250 L HN 0.792 nan 8.230 nan 0.000 0.427 251 G N 0.570 109.383 108.800 0.023 0.000 2.679 251 G HA2 0.111 4.071 3.960 -0.000 0.000 0.202 251 G HA3 0.111 4.071 3.960 -0.000 0.000 0.202 251 G C -0.536 174.371 174.900 0.011 0.000 1.566 251 G CA -0.323 44.783 45.100 0.010 0.000 1.074 251 G HN 0.548 nan 8.290 nan 0.000 0.564 252 D N 0.308 120.712 120.400 0.007 0.000 2.253 252 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 252 D C -0.208 176.097 176.300 0.008 0.000 1.049 252 D CA -0.079 53.924 54.000 0.006 0.000 0.929 252 D CB 1.060 41.861 40.800 0.001 0.000 1.176 252 D HN 0.366 nan 8.370 nan 0.000 0.437 253 D N -0.235 120.170 120.400 0.008 0.000 2.800 253 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 253 D C -0.533 175.774 176.300 0.011 0.000 1.137 253 D CA 0.515 54.518 54.000 0.006 0.000 0.718 253 D CB -1.412 39.387 40.800 -0.001 0.000 1.084 253 D HN 0.240 nan 8.370 nan 0.000 0.432 254 C N -0.089 119.228 119.300 0.028 0.000 2.399 254 C HA 0.770 5.230 4.460 -0.000 0.000 0.348 254 C C 0.671 175.699 174.990 0.063 0.000 1.183 254 C CA -0.615 58.436 59.018 0.055 0.000 2.023 254 C CB 2.281 30.084 27.740 0.105 0.000 2.361 254 C HN 0.143 nan 8.230 nan 0.000 0.521 255 V N 2.094 122.063 119.914 0.091 0.000 2.841 255 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 255 V C -0.791 175.393 176.094 0.149 0.000 1.090 255 V CA -0.438 61.911 62.300 0.082 0.000 0.930 255 V CB 2.048 33.898 31.823 0.045 0.000 1.014 255 V HN 0.664 nan 8.190 nan 0.000 0.425 256 V N 3.170 123.140 119.914 0.093 0.000 2.409 256 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 256 V C 0.257 176.376 176.094 0.042 0.000 1.020 256 V CA -0.664 61.690 62.300 0.089 0.000 0.848 256 V CB 1.570 33.382 31.823 -0.020 0.000 0.990 256 V HN 1.001 nan 8.190 nan 0.000 0.430 257 E N 3.773 124.009 120.200 0.061 0.000 2.534 257 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 257 E C 0.527 177.134 176.600 0.012 0.000 0.981 257 E CA 0.001 56.422 56.400 0.035 0.000 0.948 257 E CB 0.812 30.539 29.700 0.046 0.000 0.934 257 E HN 0.907 nan 8.360 nan 0.000 0.459 258 A N 3.206 126.031 122.820 0.008 0.000 2.587 258 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 258 A C 1.305 178.892 177.584 0.005 0.000 1.044 258 A CA 0.757 52.794 52.037 0.001 0.000 0.754 258 A CB -0.514 18.488 19.000 0.004 0.000 0.968 258 A HN 1.195 nan 8.150 nan 0.000 0.509 259 G N 0.275 109.075 108.800 0.001 0.000 2.179 259 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.260 259 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.260 259 G C 0.040 174.955 174.900 0.025 0.000 0.977 259 G CA 0.546 45.656 45.100 0.015 0.000 0.641 259 G HN 1.745 nan 8.290 nan 0.000 0.533 260 L N 0.538 121.766 121.223 0.007 0.000 2.282 260 L HA 0.774 5.114 4.340 -0.000 0.000 0.288 260 L C -0.431 176.426 176.870 -0.023 0.000 1.033 260 L CA -1.809 53.043 54.840 0.020 0.000 0.807 260 L CB 0.995 43.070 42.059 0.027 0.000 1.209 260 L HN 0.169 nan 8.230 nan 0.000 0.423 261 Y N 4.789 125.072 120.300 -0.029 0.000 2.434 261 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 261 Y C -0.424 175.428 175.900 -0.079 0.000 0.965 261 Y CA -0.613 57.456 58.100 -0.050 0.000 1.205 261 Y CB 1.203 39.641 38.460 -0.037 0.000 1.121 261 Y HN 0.387 nan 8.280 nan 0.000 0.507 262 V N 6.315 126.200 119.914 -0.050 0.000 2.339 262 V HA 0.146 4.266 4.120 -0.000 0.000 0.261 262 V C 0.337 176.441 176.094 0.016 0.000 1.058 262 V CA -0.397 61.841 62.300 -0.105 0.000 0.897 262 V CB 0.495 32.042 31.823 -0.459 0.000 1.052 262 V HN 0.858 nan 8.190 nan 0.000 0.480 263 T N 2.199 116.808 114.554 0.091 0.000 2.902 263 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 263 T C 1.397 176.098 174.700 0.002 0.000 0.992 263 T CA 0.013 62.156 62.100 0.072 0.000 1.015 263 T CB 1.867 70.749 68.868 0.023 0.000 1.044 263 T HN 0.572 nan 8.240 nan 0.000 0.520 264 A N 1.167 123.988 122.820 0.001 0.000 1.978 264 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 264 A C 2.251 179.835 177.584 -0.001 0.000 1.170 264 A CA 1.538 53.571 52.037 -0.008 0.000 0.636 264 A CB -1.343 17.655 19.000 -0.003 0.000 0.810 264 A HN 1.114 nan 8.150 nan 0.000 0.448 265 G N -1.480 107.320 108.800 -0.000 0.000 3.042 265 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 265 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 265 G C 0.508 175.413 174.900 0.008 0.000 1.166 265 G CA 0.498 45.600 45.100 0.002 0.000 0.767 265 G HN 0.346 nan 8.290 nan 0.000 0.546 266 T N 1.059 115.620 114.554 0.011 0.000 2.902 266 T HA 0.162 4.512 4.350 -0.000 0.000 0.301 266 T C 0.476 175.197 174.700 0.037 0.000 1.012 266 T CA 0.008 62.122 62.100 0.023 0.000 1.151 266 T CB 1.221 70.106 68.868 0.027 0.000 0.946 266 T HN 0.286 nan 8.240 nan 0.000 0.542 267 R N 2.627 123.150 120.500 0.037 0.000 2.298 267 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 267 R C -1.171 175.165 176.300 0.061 0.000 1.068 267 R CA -0.351 55.775 56.100 0.043 0.000 0.957 267 R CB 0.387 30.704 30.300 0.030 0.000 1.003 267 R HN 0.426 nan 8.270 nan 0.000 0.454 268 V N 3.948 123.907 119.914 0.076 0.000 2.495 268 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 268 V C -0.210 175.919 176.094 0.057 0.000 1.031 268 V CA -0.742 61.617 62.300 0.098 0.000 0.871 268 V CB 2.158 34.088 31.823 0.178 0.000 0.988 268 V HN 0.844 nan 8.190 nan 0.000 0.432 269 T N 6.483 121.062 114.554 0.041 0.000 2.806 269 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 269 T C 0.006 174.705 174.700 -0.001 0.000 0.966 269 T CA -0.197 61.913 62.100 0.018 0.000 1.060 269 T CB 0.851 69.728 68.868 0.014 0.000 0.927 269 T HN 0.457 nan 8.240 nan 0.000 0.485 270 M N 3.123 122.717 119.600 -0.009 0.000 2.513 270 M HA 0.305 4.785 4.480 -0.000 0.000 0.291 270 M C -1.437 174.846 176.300 -0.028 0.000 1.190 270 M CA -2.488 52.795 55.300 -0.029 0.000 0.960 270 M CB 1.190 33.773 32.600 -0.027 0.000 1.517 270 M HN 0.284 nan 8.290 nan 0.000 0.499 271 P HA -0.181 nan 4.420 nan 0.000 0.216 271 P C 0.437 177.724 177.300 -0.022 0.000 1.150 271 P CA 1.350 64.431 63.100 -0.032 0.000 0.837 271 P CB -0.165 31.512 31.700 -0.038 0.000 0.786 272 D N -2.131 118.257 120.400 -0.020 0.000 2.378 272 D HA -0.031 4.608 4.640 -0.000 0.000 0.227 272 D C 0.775 177.069 176.300 -0.010 0.000 1.012 272 D CA 0.865 54.857 54.000 -0.014 0.000 0.905 272 D CB -0.578 40.214 40.800 -0.013 0.000 0.895 272 D HN 0.016 nan 8.370 nan 0.000 0.532 273 S N -1.665 114.030 115.700 -0.010 0.000 2.205 273 S HA -0.192 4.277 4.470 -0.000 0.000 0.252 273 S C -0.088 174.511 174.600 -0.002 0.000 1.223 273 S CA 0.386 58.583 58.200 -0.005 0.000 1.349 273 S CB -2.122 61.075 63.200 -0.005 0.000 1.671 273 S HN 0.604 nan 8.310 nan 0.000 0.604 274 N N 1.547 120.246 118.700 -0.003 0.000 2.467 274 N HA 0.525 5.265 4.740 -0.000 0.000 0.262 274 N C -0.277 175.235 175.510 0.004 0.000 1.234 274 N CA 0.481 53.531 53.050 0.001 0.000 0.952 274 N CB 1.005 39.492 38.487 -0.001 0.000 1.158 274 N HN 0.441 nan 8.380 nan 0.000 0.463 275 S N -0.762 114.943 115.700 0.009 0.000 2.568 275 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 275 S C -0.606 174.006 174.600 0.019 0.000 1.089 275 S CA -0.815 57.395 58.200 0.017 0.000 0.945 275 S CB 1.193 64.404 63.200 0.019 0.000 1.077 275 S HN 0.435 nan 8.310 nan 0.000 0.485 276 V N -1.509 118.422 119.914 0.029 0.000 3.159 276 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 276 V C -0.985 175.134 176.094 0.042 0.000 1.190 276 V CA -1.352 60.967 62.300 0.031 0.000 1.037 276 V CB 1.535 33.377 31.823 0.032 0.000 1.060 276 V HN 0.903 nan 8.190 nan 0.000 0.437 277 K N 1.371 121.792 120.400 0.035 0.000 2.355 277 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 277 K C 1.367 178.000 176.600 0.054 0.000 1.003 277 K CA 0.435 56.745 56.287 0.038 0.000 0.957 277 K CB 1.313 33.827 32.500 0.024 0.000 0.939 277 K HN 1.036 nan 8.250 nan 0.000 0.482 278 A N 3.602 126.458 122.820 0.060 0.000 1.978 278 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 278 A C 2.038 179.650 177.584 0.046 0.000 1.170 278 A CA 1.831 53.913 52.037 0.076 0.000 0.636 278 A CB -0.444 18.559 19.000 0.005 0.000 0.810 278 A HN 0.853 nan 8.150 nan 0.000 0.448 279 R N 0.160 120.672 120.500 0.020 0.000 2.159 279 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 279 R C 1.410 177.720 176.300 0.017 0.000 1.131 279 R CA 1.731 57.836 56.100 0.009 0.000 0.982 279 R CB -0.681 29.620 30.300 0.002 0.000 0.868 279 R HN 0.612 nan 8.270 nan 0.000 0.453 280 E N 1.011 121.228 120.200 0.028 0.000 2.333 280 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 280 E C 1.567 178.188 176.600 0.035 0.000 1.007 280 E CA 0.896 57.312 56.400 0.026 0.000 0.845 280 E CB -0.028 29.687 29.700 0.025 0.000 0.766 280 E HN 0.446 nan 8.360 nan 0.000 0.507 281 L N 0.451 121.713 121.223 0.066 0.000 2.607 281 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 281 L C 1.042 177.959 176.870 0.080 0.000 1.123 281 L CA -0.393 54.503 54.840 0.094 0.000 0.890 281 L CB 0.427 42.606 42.059 0.200 0.000 1.103 281 L HN -0.105 nan 8.230 nan 0.000 0.468 282 S N 0.311 116.034 115.700 0.038 0.000 2.537 282 S HA 0.279 4.749 4.470 -0.000 0.000 0.286 282 S C 1.328 175.924 174.600 -0.006 0.000 1.299 282 S CA 0.762 58.966 58.200 0.007 0.000 1.067 282 S CB 0.404 63.587 63.200 -0.029 0.000 0.864 282 S HN 0.634 nan 8.310 nan 0.000 0.494 283 G N 3.604 112.402 108.800 -0.003 0.000 2.176 283 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 283 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 283 G C 0.295 175.198 174.900 0.005 0.000 0.979 283 G CA 0.282 45.374 45.100 -0.013 0.000 0.641 283 G HN 0.883 nan 8.290 nan 0.000 0.530 284 S N 0.145 115.861 115.700 0.025 0.000 2.614 284 S HA 0.671 5.141 4.470 -0.000 0.000 0.265 284 S C 0.638 175.252 174.600 0.024 0.000 1.303 284 S CA 0.304 58.517 58.200 0.021 0.000 1.000 284 S CB 1.540 64.754 63.200 0.024 0.000 0.935 284 S HN 0.520 nan 8.310 nan 0.000 0.551 285 S N 1.387 117.091 115.700 0.007 0.000 2.747 285 S HA 0.441 4.911 4.470 -0.000 0.000 0.300 285 S C 0.085 174.679 174.600 -0.010 0.000 1.121 285 S CA -0.894 57.309 58.200 0.004 0.000 0.995 285 S CB 0.586 63.784 63.200 -0.002 0.000 1.113 285 S HN 0.776 nan 8.310 nan 0.000 0.547 286 N N 0.273 118.967 118.700 -0.011 0.000 2.735 286 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 286 N C -1.160 174.315 175.510 -0.058 0.000 1.083 286 N CA 0.536 53.570 53.050 -0.028 0.000 0.703 286 N CB -1.568 36.901 38.487 -0.030 0.000 1.005 286 N HN 0.446 nan 8.380 nan 0.000 0.550 287 L N 0.432 121.617 121.223 -0.062 0.000 2.317 287 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 287 L C 0.261 177.029 176.870 -0.169 0.000 1.024 287 L CA -0.963 53.769 54.840 -0.180 0.000 0.810 287 L CB 1.681 43.594 42.059 -0.244 0.000 1.240 287 L HN 0.040 nan 8.230 nan 0.000 0.427 288 L N 2.871 123.944 121.223 -0.251 0.000 2.325 288 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 288 L C -1.273 175.434 176.870 -0.272 0.000 1.004 288 L CA 0.208 54.960 54.840 -0.146 0.000 0.823 288 L CB 1.083 43.093 42.059 -0.082 0.000 1.236 288 L HN 0.214 nan 8.230 nan 0.000 0.415 289 F N 5.068 125.010 119.950 -0.014 0.000 2.436 289 F HA 0.712 5.239 4.527 -0.000 0.000 0.340 289 F C 0.348 176.142 175.800 -0.009 0.000 1.113 289 F CA -0.356 57.638 58.000 -0.011 0.000 1.022 289 F CB 1.314 40.306 39.000 -0.013 0.000 1.128 289 F HN 0.540 nan 8.300 nan 0.000 0.466 290 R N 1.899 122.491 120.500 0.153 0.000 2.764 290 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 290 R C -1.558 174.792 176.300 0.084 0.000 1.014 290 R CA -1.220 54.937 56.100 0.095 0.000 0.904 290 R CB 1.844 32.172 30.300 0.047 0.000 1.236 290 R HN 0.662 nan 8.270 nan 0.000 0.466 291 R N 1.945 122.482 120.500 0.062 0.000 2.229 291 R HA 0.158 4.498 4.340 -0.000 0.000 0.328 291 R C -0.609 175.711 176.300 0.034 0.000 1.009 291 R CA -0.601 55.529 56.100 0.050 0.000 0.864 291 R CB 0.923 31.251 30.300 0.046 0.000 1.085 291 R HN 0.690 nan 8.270 nan 0.000 0.453 292 N N 1.968 120.685 118.700 0.028 0.000 2.411 292 N HA -0.096 4.644 4.740 -0.000 0.000 0.261 292 N C 0.583 176.103 175.510 0.017 0.000 1.248 292 N CA 0.541 53.602 53.050 0.019 0.000 0.885 292 N CB 1.039 39.535 38.487 0.015 0.000 1.062 292 N HN 0.745 nan 8.380 nan 0.000 0.471 293 S N 2.118 117.826 115.700 0.014 0.000 2.527 293 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 293 S C 1.605 176.211 174.600 0.010 0.000 0.985 293 S CA 0.213 58.420 58.200 0.012 0.000 0.921 293 S CB 0.199 63.406 63.200 0.011 0.000 0.772 293 S HN 0.349 nan 8.310 nan 0.000 0.529 294 V N 2.050 121.969 119.914 0.009 0.000 2.492 294 V HA 0.040 4.160 4.120 -0.000 0.000 0.241 294 V C 2.877 178.976 176.094 0.008 0.000 1.041 294 V CA 1.474 63.778 62.300 0.007 0.000 1.057 294 V CB -0.259 31.567 31.823 0.005 0.000 0.711 294 V HN 0.738 nan 8.190 nan 0.000 0.468 295 S N -0.304 115.401 115.700 0.009 0.000 2.492 295 S HA 0.266 4.736 4.470 -0.000 0.000 0.218 295 S C 1.757 176.364 174.600 0.012 0.000 1.016 295 S CA 1.021 59.227 58.200 0.010 0.000 0.916 295 S CB 0.789 63.995 63.200 0.009 0.000 0.791 295 S HN 1.161 nan 8.310 nan 0.000 0.513 296 G N 1.146 109.955 108.800 0.015 0.000 2.176 296 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.253 296 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.253 296 G C 0.281 175.195 174.900 0.023 0.000 0.979 296 G CA 0.045 45.156 45.100 0.018 0.000 0.641 296 G HN 1.344 nan 8.290 nan 0.000 0.530 297 A N 0.187 123.020 122.820 0.023 0.000 2.401 297 A HA 0.652 4.972 4.320 -0.000 0.000 0.259 297 A C 0.747 178.354 177.584 0.040 0.000 1.103 297 A CA 0.281 52.335 52.037 0.028 0.000 0.789 297 A CB 0.857 19.871 19.000 0.023 0.000 1.035 297 A HN 1.178 nan 8.150 nan 0.000 0.491 298 V N 3.459 123.404 119.914 0.053 0.000 2.521 298 V HA 0.162 4.282 4.120 -0.000 0.000 0.286 298 V C 0.377 176.520 176.094 0.082 0.000 1.034 298 V CA 0.367 62.716 62.300 0.081 0.000 1.045 298 V CB 0.049 31.931 31.823 0.098 0.000 0.974 298 V HN 0.967 nan 8.190 nan 0.000 0.480 299 E N 2.990 123.237 120.200 0.079 0.000 2.299 299 E HA 0.716 5.066 4.350 -0.000 0.000 0.265 299 E C -1.336 175.260 176.600 -0.006 0.000 0.911 299 E CA -0.806 55.613 56.400 0.032 0.000 0.789 299 E CB 2.988 32.691 29.700 0.004 0.000 1.246 299 E HN 0.421 nan 8.360 nan 0.000 0.427 300 V N 2.835 122.684 119.914 -0.109 0.000 2.656 300 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 300 V C -1.729 174.226 176.094 -0.231 0.000 1.051 300 V CA -0.583 61.512 62.300 -0.342 0.000 0.893 300 V CB 1.240 32.732 31.823 -0.552 0.000 0.999 300 V HN 0.441 nan 8.190 nan 0.000 0.426 301 L N 5.526 126.607 121.223 -0.236 0.000 2.341 301 L HA 0.864 5.204 4.340 -0.000 0.000 0.267 301 L C 0.447 177.223 176.870 -0.157 0.000 1.009 301 L CA -0.255 54.495 54.840 -0.149 0.000 0.819 301 L CB 1.706 43.705 42.059 -0.100 0.000 1.323 301 L HN 0.785 nan 8.230 nan 0.000 0.425 302 A N 1.613 124.367 122.820 -0.110 0.000 2.425 302 A HA 0.453 4.772 4.320 -0.000 0.000 0.249 302 A C 0.769 178.311 177.584 -0.070 0.000 1.084 302 A CA -0.106 51.877 52.037 -0.090 0.000 0.781 302 A CB 0.123 19.084 19.000 -0.065 0.000 1.019 302 A HN 0.811 nan 8.150 nan 0.000 0.490 303 R N 0.402 120.866 120.500 -0.061 0.000 2.432 303 R HA 0.063 4.402 4.340 -0.000 0.000 0.260 303 R C -0.431 175.851 176.300 -0.030 0.000 0.935 303 R CA 0.655 56.729 56.100 -0.043 0.000 1.080 303 R CB 0.414 30.691 30.300 -0.038 0.000 1.155 303 R HN 0.867 nan 8.270 nan 0.000 0.531 304 D N -1.456 118.925 120.400 -0.030 0.000 2.503 304 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 304 D C 1.051 177.338 176.300 -0.021 0.000 1.183 304 D CA 0.278 54.265 54.000 -0.022 0.000 0.827 304 D CB 0.503 41.291 40.800 -0.021 0.000 1.034 304 D HN 0.096 nan 8.370 nan 0.000 0.510 305 G N 0.491 109.277 108.800 -0.024 0.000 2.168 305 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 305 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 305 G C 0.999 175.886 174.900 -0.022 0.000 0.977 305 G CA 0.842 45.928 45.100 -0.022 0.000 0.659 305 G HN 0.354 nan 8.290 nan 0.000 0.533 306 Q N -0.471 119.315 119.800 -0.024 0.000 2.385 306 Q HA 0.492 4.832 4.340 -0.000 0.000 0.195 306 Q C 1.305 177.290 176.000 -0.026 0.000 0.977 306 Q CA 1.640 57.430 55.803 -0.022 0.000 0.856 306 Q CB 0.261 28.988 28.738 -0.020 0.000 0.986 306 Q HN 1.622 nan 8.270 nan 0.000 0.558 307 G N -0.575 108.206 108.800 -0.031 0.000 2.352 307 G HA2 0.119 4.079 3.960 -0.000 0.000 0.303 307 G HA3 0.119 4.079 3.960 -0.000 0.000 0.303 307 G C 0.006 174.884 174.900 -0.038 0.000 1.593 307 G CA -0.604 44.475 45.100 -0.035 0.000 0.963 307 G HN 0.062 nan 8.290 nan 0.000 0.685 308 I N 1.397 121.940 120.570 -0.045 0.000 2.252 308 I HA 0.294 4.464 4.170 -0.000 0.000 0.245 308 I C 1.555 177.652 176.117 -0.033 0.000 1.102 308 I CA 2.287 63.556 61.300 -0.050 0.000 1.385 308 I CB -0.410 37.553 38.000 -0.062 0.000 1.064 308 I HN 1.803 nan 8.210 nan 0.000 0.414 309 A N 0.000 122.805 122.820 -0.026 0.000 2.254 309 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 309 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 309 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 309 A HN 0.000 nan 8.150 nan 0.000 0.486