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 2aha_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGD LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNCHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STCSALSKDP NEKRDHMVLL ERVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 K N 1.791 122.171 120.400 -0.033 0.000 2.523 3 K HA -0.355 3.965 4.320 -0.000 0.000 0.197 3 K C 2.258 178.831 176.600 -0.045 0.000 0.788 3 K CA 3.390 59.647 56.287 -0.051 0.000 1.012 3 K CB -2.316 30.149 32.500 -0.057 0.000 1.260 3 K HN 1.351 nan 8.250 nan 0.000 0.583 4 G N 0.421 109.213 108.800 -0.013 0.000 2.529 4 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 4 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 4 G C 1.807 176.798 174.900 0.152 0.000 1.177 4 G CA 1.537 46.674 45.100 0.061 0.000 0.773 4 G HN 0.836 nan 8.290 nan 0.000 0.573 5 E N 0.271 120.526 120.200 0.090 0.000 2.110 5 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 5 E C 2.881 179.551 176.600 0.116 0.000 0.988 5 E CA 1.213 57.683 56.400 0.116 0.000 0.804 5 E CB -0.148 29.572 29.700 0.033 0.000 0.745 5 E HN 0.605 nan 8.360 nan 0.000 0.458 6 E N 0.747 120.968 120.200 0.035 0.000 2.153 6 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 6 E C 1.818 178.395 176.600 -0.038 0.000 0.988 6 E CA 0.911 57.310 56.400 -0.002 0.000 0.811 6 E CB -0.658 29.017 29.700 -0.041 0.000 0.746 6 E HN 0.016 nan 8.360 nan 0.000 0.466 7 L N -1.004 120.154 121.223 -0.108 0.000 2.261 7 L HA 0.033 4.373 4.340 -0.000 0.000 0.216 7 L C 1.169 177.813 176.870 -0.377 0.000 1.114 7 L CA 1.309 55.928 54.840 -0.369 0.000 0.777 7 L CB -0.662 41.016 42.059 -0.635 0.000 0.910 7 L HN 0.448 nan 8.230 nan 0.000 0.440 8 F N -1.844 118.130 119.950 0.041 0.000 2.708 8 F HA 0.108 4.635 4.527 -0.000 0.000 0.300 8 F C 1.993 177.847 175.800 0.091 0.000 1.118 8 F CA 0.249 58.304 58.000 0.092 0.000 1.307 8 F CB -0.634 38.386 39.000 0.033 0.000 0.986 8 F HN 0.012 nan 8.300 nan 0.000 0.522 9 T N -2.662 111.993 114.554 0.167 0.000 2.821 9 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 9 T C 1.434 176.220 174.700 0.144 0.000 1.046 9 T CA 1.064 63.243 62.100 0.131 0.000 1.139 9 T CB -0.373 68.538 68.868 0.071 0.000 0.871 9 T HN 0.237 nan 8.240 nan 0.000 0.454 10 G N 0.533 109.418 108.800 0.142 0.000 2.890 10 G HA2 0.561 4.521 3.960 -0.000 0.000 0.189 10 G HA3 0.561 4.521 3.960 -0.000 0.000 0.189 10 G C -1.002 174.015 174.900 0.196 0.000 1.342 10 G CA -0.664 44.524 45.100 0.146 0.000 1.026 10 G HN 0.272 nan 8.290 nan 0.000 0.579 11 V N 0.158 120.164 119.914 0.153 0.000 2.498 11 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 11 V C -0.191 175.994 176.094 0.152 0.000 1.048 11 V CA -0.330 62.061 62.300 0.152 0.000 0.967 11 V CB 1.141 33.014 31.823 0.082 0.000 0.988 11 V HN 0.355 nan 8.190 nan 0.000 0.473 12 V N 7.326 127.368 119.914 0.213 0.000 2.540 12 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 12 V C -2.429 173.733 176.094 0.113 0.000 1.035 12 V CA -2.103 60.323 62.300 0.211 0.000 0.873 12 V CB 2.168 34.210 31.823 0.364 0.000 0.992 12 V HN 0.722 nan 8.190 nan 0.000 0.428 13 P HA 0.418 nan 4.420 nan 0.000 0.275 13 P C -0.838 176.455 177.300 -0.012 0.000 1.227 13 P CA 0.028 63.123 63.100 -0.008 0.000 0.781 13 P CB 0.693 32.389 31.700 -0.006 0.000 0.906 14 I N 2.428 122.955 120.570 -0.071 0.000 2.569 14 I HA 0.463 4.633 4.170 -0.000 0.000 0.296 14 I C -0.511 175.559 176.117 -0.078 0.000 1.028 14 I CA -1.066 60.198 61.300 -0.061 0.000 1.082 14 I CB 2.049 39.971 38.000 -0.129 0.000 1.264 14 I HN 0.159 nan 8.210 nan 0.000 0.429 15 L N 6.998 128.193 121.223 -0.047 0.000 2.386 15 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 15 L C -1.358 175.512 176.870 0.001 0.000 0.993 15 L CA -0.411 54.403 54.840 -0.044 0.000 0.819 15 L CB 1.962 44.002 42.059 -0.032 0.000 1.294 15 L HN 0.326 nan 8.230 nan 0.000 0.414 16 V N 4.012 123.936 119.914 0.016 0.000 2.588 16 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 16 V C -0.867 175.290 176.094 0.104 0.000 1.042 16 V CA -0.566 61.800 62.300 0.111 0.000 0.877 16 V CB 1.780 33.746 31.823 0.239 0.000 0.996 16 V HN 0.712 nan 8.190 nan 0.000 0.425 17 E N 4.312 124.581 120.200 0.116 0.000 2.216 17 E HA 0.516 4.866 4.350 -0.000 0.000 0.260 17 E C -1.310 175.364 176.600 0.123 0.000 0.880 17 E CA -0.429 56.031 56.400 0.100 0.000 0.765 17 E CB 2.885 32.619 29.700 0.057 0.000 1.174 17 E HN 0.594 nan 8.360 nan 0.000 0.417 18 L N 2.432 123.744 121.223 0.148 0.000 2.362 18 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 18 L C -1.031 175.819 176.870 -0.033 0.000 0.998 18 L CA -0.551 54.356 54.840 0.112 0.000 0.820 18 L CB 1.745 43.973 42.059 0.281 0.000 1.270 18 L HN 0.245 nan 8.230 nan 0.000 0.415 19 D N 2.951 123.280 120.400 -0.118 0.000 2.308 19 D HA 0.704 5.344 4.640 -0.000 0.000 0.242 19 D C -0.467 175.596 176.300 -0.396 0.000 1.059 19 D CA -0.055 53.807 54.000 -0.230 0.000 0.830 19 D CB 1.819 42.535 40.800 -0.140 0.000 1.161 19 D HN 0.728 nan 8.370 nan 0.000 0.494 20 G N 1.795 110.130 108.800 -0.775 0.000 2.605 20 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 20 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 20 G C -1.639 172.871 174.900 -0.650 0.000 1.304 20 G CA -0.611 43.936 45.100 -0.922 0.000 0.941 20 G HN 0.424 nan 8.290 nan 0.000 0.475 21 D N -0.167 120.099 120.400 -0.223 0.000 2.763 21 D HA 0.413 5.053 4.640 -0.000 0.000 0.235 21 D C -1.367 175.006 176.300 0.121 0.000 1.334 21 D CA -0.264 53.747 54.000 0.019 0.000 0.950 21 D CB 1.927 42.715 40.800 -0.020 0.000 1.433 21 D HN 0.231 nan 8.370 nan 0.000 0.580 22 V N 4.757 124.798 119.914 0.211 0.000 2.409 22 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 22 V C 0.172 176.372 176.094 0.176 0.000 1.017 22 V CA -0.761 61.637 62.300 0.165 0.000 0.841 22 V CB 1.196 33.029 31.823 0.016 0.000 1.003 22 V HN 0.715 nan 8.190 nan 0.000 0.426 23 N N 3.962 122.762 118.700 0.167 0.000 2.747 23 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 23 N C 1.132 176.560 175.510 -0.137 0.000 1.107 23 N CA 1.902 55.011 53.050 0.099 0.000 0.707 23 N CB -1.109 37.503 38.487 0.209 0.000 1.054 23 N HN 1.474 nan 8.380 nan 0.000 0.555 24 G N -2.039 106.698 108.800 -0.104 0.000 2.199 24 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 24 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 24 G C -0.194 174.532 174.900 -0.291 0.000 0.982 24 G CA 0.438 45.420 45.100 -0.196 0.000 0.632 24 G HN 0.705 nan 8.290 nan 0.000 0.529 25 H N 1.486 120.589 119.070 0.056 0.000 2.911 25 H HA 0.514 5.070 4.556 -0.000 0.000 0.273 25 H C 0.549 175.983 175.328 0.177 0.000 1.157 25 H CA -0.045 56.042 56.048 0.065 0.000 1.402 25 H CB 0.634 30.392 29.762 -0.007 0.000 1.463 25 H HN 0.229 nan 8.280 nan 0.000 0.475 26 K N 3.710 124.242 120.400 0.219 0.000 2.174 26 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 26 K C -0.804 175.986 176.600 0.317 0.000 1.015 26 K CA -0.529 55.870 56.287 0.186 0.000 0.933 26 K CB 1.078 33.612 32.500 0.057 0.000 1.025 26 K HN 0.461 nan 8.250 nan 0.000 0.463 27 F N -2.127 117.814 119.950 -0.015 0.000 2.773 27 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 27 F C -1.030 174.770 175.800 0.000 0.000 1.160 27 F CA -1.138 56.855 58.000 -0.013 0.000 0.920 27 F CB 1.284 40.258 39.000 -0.043 0.000 1.323 27 F HN 0.368 nan 8.300 nan 0.000 0.457 28 S N 0.681 116.463 115.700 0.138 0.000 2.569 28 S HA 0.913 5.383 4.470 -0.000 0.000 0.280 28 S C -2.104 172.621 174.600 0.208 0.000 1.111 28 S CA -0.453 57.771 58.200 0.039 0.000 0.887 28 S CB 1.846 65.057 63.200 0.018 0.000 1.095 28 S HN 0.945 nan 8.310 nan 0.000 0.476 29 V N 2.607 122.645 119.914 0.207 0.000 2.888 29 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 29 V C -0.535 175.686 176.094 0.212 0.000 1.114 29 V CA -0.650 61.830 62.300 0.299 0.000 0.940 29 V CB 2.235 34.342 31.823 0.473 0.000 1.021 29 V HN 0.905 nan 8.190 nan 0.000 0.426 30 S N 1.508 117.317 115.700 0.182 0.000 2.513 30 S HA 0.907 5.377 4.470 -0.000 0.000 0.299 30 S C 0.019 174.653 174.600 0.056 0.000 1.087 30 S CA -0.430 57.830 58.200 0.100 0.000 1.012 30 S CB 2.005 65.238 63.200 0.055 0.000 1.044 30 S HN 1.197 nan 8.310 nan 0.000 0.485 31 G N 1.032 109.798 108.800 -0.056 0.000 2.612 31 G HA2 0.701 4.661 3.960 -0.000 0.000 0.298 31 G HA3 0.701 4.661 3.960 -0.000 0.000 0.298 31 G C -1.689 173.011 174.900 -0.334 0.000 1.336 31 G CA -0.551 44.299 45.100 -0.417 0.000 0.953 31 G HN 0.559 nan 8.290 nan 0.000 0.482 32 E N -0.686 119.276 120.200 -0.395 0.000 2.356 32 E HA 0.693 5.043 4.350 -0.000 0.000 0.275 32 E C -0.095 176.326 176.600 -0.298 0.000 0.904 32 E CA -0.637 55.607 56.400 -0.261 0.000 0.757 32 E CB 2.791 32.389 29.700 -0.171 0.000 1.232 32 E HN 0.948 nan 8.360 nan 0.000 0.442 33 G N 1.240 109.904 108.800 -0.225 0.000 2.393 33 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 33 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 33 G C -1.693 173.097 174.900 -0.184 0.000 1.221 33 G CA -0.614 44.354 45.100 -0.220 0.000 0.912 33 G HN 0.488 nan 8.290 nan 0.000 0.483 34 E N -0.891 119.181 120.200 -0.214 0.000 2.401 34 E HA 0.616 4.966 4.350 -0.000 0.000 0.280 34 E C -0.649 175.756 176.600 -0.325 0.000 1.039 34 E CA -0.424 55.850 56.400 -0.210 0.000 0.814 34 E CB 1.400 31.035 29.700 -0.109 0.000 1.275 34 E HN 1.700 nan 8.360 nan 0.000 0.448 35 G N -0.011 108.557 108.800 -0.388 0.000 2.672 35 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 35 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 35 G C -1.777 173.159 174.900 0.060 0.000 1.375 35 G CA -0.536 44.288 45.100 -0.459 0.000 0.890 35 G HN 0.401 nan 8.290 nan 0.000 0.476 36 D N 0.105 120.626 120.400 0.203 0.000 2.402 36 D HA 0.487 5.127 4.640 -0.000 0.000 0.252 36 D C 0.958 177.498 176.300 0.400 0.000 1.294 36 D CA -0.029 54.179 54.000 0.346 0.000 0.948 36 D CB 1.546 42.520 40.800 0.290 0.000 1.202 36 D HN 0.439 nan 8.370 nan 0.000 0.561 37 A N 2.522 125.624 122.820 0.470 0.000 2.121 37 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 37 A C 1.880 179.570 177.584 0.176 0.000 1.154 37 A CA 1.217 53.440 52.037 0.310 0.000 0.679 37 A CB -0.236 18.872 19.000 0.180 0.000 0.795 37 A HN 0.558 nan 8.150 nan 0.000 0.458 38 T N -1.514 113.136 114.554 0.160 0.000 2.881 38 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 38 T C 1.128 175.669 174.700 -0.266 0.000 1.068 38 T CA 1.728 63.791 62.100 -0.062 0.000 1.131 38 T CB -0.324 68.479 68.868 -0.108 0.000 0.871 38 T HN 0.697 nan 8.240 nan 0.000 0.479 39 Y N -0.729 119.624 120.300 0.088 0.000 2.430 39 Y HA 0.417 4.967 4.550 -0.000 0.000 0.254 39 Y C 1.794 177.726 175.900 0.054 0.000 1.088 39 Y CA -0.172 57.964 58.100 0.059 0.000 1.267 39 Y CB 0.617 39.106 38.460 0.049 0.000 1.204 39 Y HN 0.210 nan 8.280 nan 0.000 0.515 40 G N 0.846 109.782 108.800 0.226 0.000 2.137 40 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 40 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 40 G C -0.708 174.278 174.900 0.143 0.000 1.002 40 G CA 0.161 45.359 45.100 0.164 0.000 0.702 40 G HN 0.230 nan 8.290 nan 0.000 0.515 41 D N -0.128 120.365 120.400 0.155 0.000 2.198 41 D HA 0.768 5.408 4.640 -0.000 0.000 0.247 41 D C 0.443 176.739 176.300 -0.006 0.000 1.010 41 D CA -0.044 53.993 54.000 0.062 0.000 0.880 41 D CB 2.054 42.875 40.800 0.034 0.000 1.209 41 D HN 0.731 nan 8.370 nan 0.000 0.451 42 L N -1.800 119.387 121.223 -0.059 0.000 2.540 42 L HA 0.798 5.138 4.340 -0.000 0.000 0.256 42 L C -0.808 175.989 176.870 -0.121 0.000 1.001 42 L CA -0.544 54.202 54.840 -0.156 0.000 0.843 42 L CB 1.954 43.833 42.059 -0.300 0.000 1.436 42 L HN 0.152 nan 8.230 nan 0.000 0.410 43 T N 2.240 116.702 114.554 -0.154 0.000 2.921 43 T HA 0.825 5.175 4.350 -0.000 0.000 0.297 43 T C -0.852 173.735 174.700 -0.188 0.000 1.013 43 T CA -0.333 61.688 62.100 -0.131 0.000 0.990 43 T CB 1.392 70.190 68.868 -0.117 0.000 1.023 43 T HN 0.646 nan 8.240 nan 0.000 0.447 44 L N 2.339 123.439 121.223 -0.206 0.000 2.431 44 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 44 L C -0.491 176.044 176.870 -0.559 0.000 0.978 44 L CA -0.893 53.690 54.840 -0.428 0.000 0.822 44 L CB 2.581 44.342 42.059 -0.496 0.000 1.310 44 L HN 0.421 nan 8.230 nan 0.000 0.409 45 K N 2.656 122.660 120.400 -0.659 0.000 2.358 45 K HA 0.610 4.930 4.320 -0.000 0.000 0.260 45 K C -1.621 174.538 176.600 -0.736 0.000 0.956 45 K CA -0.396 55.585 56.287 -0.510 0.000 0.834 45 K CB 1.033 33.369 32.500 -0.274 0.000 1.102 45 K HN 0.288 nan 8.250 nan 0.000 0.431 46 F N 4.581 124.402 119.950 -0.216 0.000 2.450 46 F HA 0.505 5.032 4.527 -0.000 0.000 0.332 46 F C 0.168 175.910 175.800 -0.098 0.000 1.093 46 F CA -0.841 57.023 58.000 -0.226 0.000 1.003 46 F CB 1.340 40.120 39.000 -0.366 0.000 1.151 46 F HN 0.222 nan 8.300 nan 0.000 0.474 47 I N 1.587 122.303 120.570 0.243 0.000 2.498 47 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 47 I C -0.373 176.010 176.117 0.444 0.000 1.032 47 I CA -0.704 60.779 61.300 0.305 0.000 1.073 47 I CB 2.122 40.212 38.000 0.150 0.000 1.251 47 I HN 0.469 nan 8.210 nan 0.000 0.426 48 S N 3.213 119.248 115.700 0.558 0.000 2.414 48 S HA 0.099 4.569 4.470 -0.000 0.000 0.290 48 S C 1.144 175.892 174.600 0.247 0.000 1.160 48 S CA -0.450 57.985 58.200 0.391 0.000 1.069 48 S CB 0.057 63.418 63.200 0.268 0.000 1.012 48 S HN 0.768 nan 8.310 nan 0.000 0.510 49 T N 0.777 115.453 114.554 0.204 0.000 3.107 49 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 49 T C 1.208 175.975 174.700 0.112 0.000 1.096 49 T CA 0.519 62.702 62.100 0.139 0.000 1.012 49 T CB -0.256 68.680 68.868 0.113 0.000 0.977 49 T HN 0.644 nan 8.240 nan 0.000 0.527 50 T N -2.608 112.021 114.554 0.125 0.000 3.040 50 T HA 0.635 4.985 4.350 -0.000 0.000 0.266 50 T C 0.967 175.717 174.700 0.084 0.000 1.005 50 T CA 0.045 62.206 62.100 0.102 0.000 0.906 50 T CB 0.595 69.537 68.868 0.124 0.000 1.082 50 T HN 0.839 nan 8.240 nan 0.000 0.531 51 G N 0.887 109.737 108.800 0.082 0.000 2.302 51 G HA2 0.255 4.215 3.960 -0.000 0.000 0.276 51 G HA3 0.255 4.215 3.960 -0.000 0.000 0.276 51 G C -1.579 173.338 174.900 0.027 0.000 1.316 51 G CA -0.954 44.176 45.100 0.050 0.000 0.988 51 G HN 0.245 nan 8.290 nan 0.000 0.479 52 K N -0.472 119.919 120.400 -0.015 0.000 2.322 52 K HA 0.478 4.797 4.320 -0.000 0.000 0.283 52 K C 0.612 177.123 176.600 -0.149 0.000 1.042 52 K CA -0.478 55.772 56.287 -0.063 0.000 0.958 52 K CB 1.000 33.450 32.500 -0.085 0.000 0.984 52 K HN 0.822 nan 8.250 nan 0.000 0.473 53 L N 6.088 127.159 121.223 -0.253 0.000 2.540 53 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 53 L C -1.326 175.303 176.870 -0.402 0.000 1.212 53 L CA -0.871 53.670 54.840 -0.498 0.000 0.893 53 L CB 0.775 42.336 42.059 -0.831 0.000 1.138 53 L HN 0.536 nan 8.230 nan 0.000 0.491 54 P HA 0.013 nan 4.420 nan 0.000 0.241 54 P C -0.456 176.471 177.300 -0.620 0.000 1.191 54 P CA 0.498 63.317 63.100 -0.468 0.000 0.771 54 P CB 0.052 31.444 31.700 -0.513 0.000 0.929 55 V N -5.163 114.287 119.914 -0.772 0.000 3.074 55 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 55 V C -3.097 172.561 176.094 -0.727 0.000 1.117 55 V CA -3.320 58.500 62.300 -0.801 0.000 1.014 55 V CB 1.588 33.051 31.823 -0.599 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.271 nan 4.420 nan 0.000 0.279 56 P C -0.102 177.143 177.300 -0.093 0.000 1.239 56 P CA -0.002 62.956 63.100 -0.238 0.000 0.789 56 P CB 0.572 32.184 31.700 -0.146 0.000 0.933 57 W N 3.688 125.049 121.300 0.101 0.000 2.321 57 W HA -0.161 4.499 4.660 -0.000 0.000 0.306 57 W C -0.646 175.942 176.519 0.115 0.000 1.217 57 W CA 1.508 58.947 57.345 0.155 0.000 1.257 57 W CB -2.412 27.245 29.460 0.329 0.000 1.145 57 W HN 0.521 nan 8.180 nan 0.000 0.509 58 P HA -0.192 nan 4.420 nan 0.000 0.218 58 P C 1.600 179.121 177.300 0.369 0.000 1.148 58 P CA 2.769 66.087 63.100 0.363 0.000 0.822 58 P CB -0.623 31.276 31.700 0.332 0.000 0.784 59 T N -3.410 111.221 114.554 0.128 0.000 3.007 59 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 59 T C 1.438 176.339 174.700 0.336 0.000 1.107 59 T CA 0.937 63.184 62.100 0.243 0.000 1.118 59 T CB -1.024 67.892 68.868 0.080 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.222 121.492 121.223 0.078 0.000 2.640 60 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 60 L C 2.412 179.005 176.870 -0.462 0.000 1.123 60 L CA -0.218 54.425 54.840 -0.329 0.000 0.900 60 L CB -0.051 41.523 42.059 -0.809 0.000 1.146 60 L HN 0.079 nan 8.230 nan 0.000 0.484 61 V N 0.700 120.582 119.914 -0.052 0.000 2.252 61 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 61 V C 2.786 178.899 176.094 0.032 0.000 1.056 61 V CA 2.867 65.141 62.300 -0.042 0.000 1.022 61 V CB -1.007 30.643 31.823 -0.287 0.000 0.641 61 V HN 0.692 nan 8.190 nan 0.000 0.445 62 T N -3.219 111.445 114.554 0.183 0.000 2.881 62 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 62 T C 1.717 176.544 174.700 0.212 0.000 1.068 62 T CA 1.921 64.175 62.100 0.256 0.000 1.131 62 T CB -0.643 68.510 68.868 0.476 0.000 0.871 62 T HN 0.484 nan 8.240 nan 0.000 0.479 63 T N 1.409 116.023 114.554 0.101 0.000 2.770 63 T HA 0.185 4.535 4.350 -0.000 0.000 0.263 63 T C 0.534 175.297 174.700 0.105 0.000 1.039 63 T CA 0.509 62.634 62.100 0.041 0.000 1.142 63 T CB -0.383 68.408 68.868 -0.129 0.000 0.868 63 T HN 0.281 nan 8.240 nan 0.000 0.435 69 Q N 0.386 120.144 119.800 -0.071 0.000 2.515 69 Q HA -0.122 4.218 4.340 -0.000 0.000 0.215 69 Q C 2.071 177.747 176.000 -0.541 0.000 0.983 69 Q CA 1.888 57.405 55.803 -0.477 0.000 0.905 69 Q CB -0.326 27.814 28.738 -0.997 0.000 0.961 69 Q HN 1.112 nan 8.270 nan 0.000 0.503 70 C N -1.759 117.364 119.300 -0.295 0.000 2.472 70 C HA 0.048 4.508 4.460 -0.000 0.000 0.278 70 C C 1.647 176.184 174.990 -0.755 0.000 1.447 70 C CA -0.418 58.334 59.018 -0.442 0.000 1.773 70 C CB -1.262 26.217 27.740 -0.435 0.000 1.793 70 C HN 0.262 nan 8.230 nan 0.000 0.544 71 F N 2.095 121.940 119.950 -0.175 0.000 2.797 71 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 71 F C 1.657 177.435 175.800 -0.037 0.000 1.130 71 F CA 0.110 58.069 58.000 -0.067 0.000 1.387 71 F CB -0.425 38.597 39.000 0.036 0.000 1.107 71 F HN 0.049 nan 8.300 nan 0.000 0.577 72 S N 0.621 116.360 115.700 0.066 0.000 2.568 72 S HA 0.076 4.545 4.470 -0.000 0.000 0.282 72 S C 0.511 175.192 174.600 0.135 0.000 1.338 72 S CA -0.557 57.696 58.200 0.088 0.000 1.045 72 S CB 0.492 63.748 63.200 0.094 0.000 0.873 72 S HN 0.230 nan 8.310 nan 0.000 0.516 73 R N 1.892 122.427 120.500 0.058 0.000 2.242 73 R HA 0.161 4.501 4.340 -0.000 0.000 0.334 73 R C -1.601 174.686 176.300 -0.021 0.000 1.071 73 R CA -0.024 56.101 56.100 0.043 0.000 0.922 73 R CB 0.019 30.317 30.300 -0.003 0.000 1.023 73 R HN 0.545 nan 8.270 nan 0.000 0.458 74 Y N 6.214 126.469 120.300 -0.075 0.000 2.331 74 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 74 Y C -1.811 174.011 175.900 -0.130 0.000 0.976 74 Y CA -2.461 55.573 58.100 -0.110 0.000 1.137 74 Y CB 1.575 39.978 38.460 -0.095 0.000 1.172 74 Y HN 0.609 nan 8.280 nan 0.000 0.478 75 P HA 0.129 nan 4.420 nan 0.000 0.271 75 P C 0.822 178.060 177.300 -0.103 0.000 1.218 75 P CA 0.703 63.737 63.100 -0.110 0.000 0.780 75 P CB 0.634 32.233 31.700 -0.167 0.000 0.901 76 D N 1.384 121.779 120.400 -0.009 0.000 2.157 76 D HA -0.285 4.355 4.640 -0.000 0.000 0.191 76 D C 1.461 177.791 176.300 0.050 0.000 1.004 76 D CA 2.144 56.161 54.000 0.028 0.000 0.854 76 D CB -1.522 39.304 40.800 0.044 0.000 0.936 76 D HN 0.772 nan 8.370 nan 0.000 0.446 77 H N -1.222 117.864 119.070 0.026 0.000 2.545 77 H HA 0.108 4.664 4.556 -0.000 0.000 0.282 77 H C 1.624 176.988 175.328 0.059 0.000 1.020 77 H CA 1.182 57.248 56.048 0.030 0.000 1.243 77 H CB -0.284 29.483 29.762 0.008 0.000 1.377 77 H HN 0.472 nan 8.280 nan 0.000 0.581 78 M N 0.192 119.633 119.600 -0.266 0.000 2.313 78 M HA 0.121 4.601 4.480 -0.000 0.000 0.273 78 M C 1.119 177.485 176.300 0.111 0.000 1.049 78 M CA -0.279 54.962 55.300 -0.097 0.000 1.004 78 M CB 0.608 33.037 32.600 -0.286 0.000 1.461 78 M HN -0.092 nan 8.290 nan 0.000 0.514 79 K N 1.295 121.722 120.400 0.045 0.000 2.173 79 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 79 K C 2.260 178.817 176.600 -0.072 0.000 1.046 79 K CA 1.625 57.908 56.287 -0.007 0.000 0.929 79 K CB -1.077 31.415 32.500 -0.014 0.000 0.720 79 K HN 0.510 nan 8.250 nan 0.000 0.453 80 R N 0.968 121.436 120.500 -0.054 0.000 2.339 80 R HA -0.036 4.304 4.340 -0.000 0.000 0.199 80 R C 1.159 177.147 176.300 -0.519 0.000 1.018 80 R CA 1.137 57.094 56.100 -0.239 0.000 1.036 80 R CB -1.176 28.982 30.300 -0.237 0.000 0.899 80 R HN 0.492 nan 8.270 nan 0.000 0.473 81 H N -1.143 117.864 119.070 -0.105 0.000 2.581 81 H HA 0.129 4.685 4.556 -0.000 0.000 0.275 81 H C -0.651 174.565 175.328 -0.188 0.000 1.126 81 H CA -0.548 55.437 56.048 -0.105 0.000 1.097 81 H CB 0.741 30.402 29.762 -0.169 0.000 1.626 81 H HN 0.315 nan 8.280 nan 0.000 0.565 82 D N 1.105 121.284 120.400 -0.367 0.000 2.522 82 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 82 D C 0.983 177.076 176.300 -0.344 0.000 1.149 82 D CA -0.510 53.058 54.000 -0.721 0.000 0.981 82 D CB -0.390 39.796 40.800 -1.023 0.000 1.041 82 D HN 0.137 nan 8.370 nan 0.000 0.518 83 F N 3.006 122.695 119.950 -0.434 0.000 2.134 83 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 83 F C 1.257 176.825 175.800 -0.387 0.000 1.097 83 F CA 1.374 59.113 58.000 -0.435 0.000 1.264 83 F CB -0.238 38.395 39.000 -0.612 0.000 1.001 83 F HN 0.177 nan 8.300 nan 0.000 0.479 84 F N 1.235 121.075 119.950 -0.182 0.000 2.091 84 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 84 F C 2.359 178.018 175.800 -0.234 0.000 1.103 84 F CA 1.923 59.760 58.000 -0.271 0.000 1.228 84 F CB -1.082 37.870 39.000 -0.079 0.000 0.984 84 F HN -0.094 nan 8.300 nan 0.000 0.477 85 K N 0.198 120.532 120.400 -0.110 0.000 2.228 85 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 85 K C 2.187 178.755 176.600 -0.053 0.000 1.051 85 K CA 1.303 57.533 56.287 -0.095 0.000 0.960 85 K CB -0.395 31.982 32.500 -0.206 0.000 0.743 85 K HN 0.318 nan 8.250 nan 0.000 0.458 86 S N 1.084 116.662 115.700 -0.203 0.000 2.419 86 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 86 S C 2.122 176.604 174.600 -0.197 0.000 1.016 86 S CA 0.952 59.037 58.200 -0.192 0.000 0.974 86 S CB -0.177 62.886 63.200 -0.228 0.000 0.786 86 S HN 0.284 nan 8.310 nan 0.000 0.492 87 A N 0.932 123.576 122.820 -0.294 0.000 2.169 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 87 A C 1.040 178.632 177.584 0.013 0.000 1.153 87 A CA 0.169 52.096 52.037 -0.183 0.000 0.756 87 A CB -0.319 18.526 19.000 -0.259 0.000 0.813 87 A HN 0.425 nan 8.150 nan 0.000 0.471 88 M N -0.104 119.553 119.600 0.096 0.000 2.247 88 M HA 0.214 4.694 4.480 -0.000 0.000 0.326 88 M C -1.607 174.742 176.300 0.081 0.000 1.134 88 M CA -2.449 52.964 55.300 0.188 0.000 1.136 88 M CB -0.080 32.760 32.600 0.401 0.000 1.454 88 M HN -0.047 nan 8.290 nan 0.000 0.467 89 P HA -0.003 nan 4.420 nan 0.000 0.235 89 P C 0.428 177.816 177.300 0.147 0.000 1.177 89 P CA 0.927 64.108 63.100 0.136 0.000 0.785 89 P CB 0.156 31.838 31.700 -0.031 0.000 0.885 90 E N 0.440 120.687 120.200 0.078 0.000 2.118 90 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 90 E C 1.380 178.020 176.600 0.067 0.000 0.992 90 E CA 1.154 57.592 56.400 0.064 0.000 0.804 90 E CB -0.816 28.910 29.700 0.043 0.000 0.741 90 E HN 0.318 nan 8.360 nan 0.000 0.458 91 G N -0.419 108.429 108.800 0.079 0.000 2.631 91 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.504 91 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.504 91 G C -1.048 173.933 174.900 0.135 0.000 1.306 91 G CA -0.569 44.553 45.100 0.036 0.000 0.897 91 G HN 0.311 nan 8.290 nan 0.000 0.520 92 Y N -3.076 117.287 120.300 0.104 0.000 2.609 92 Y HA 0.798 5.348 4.550 -0.000 0.000 0.342 92 Y C -0.130 175.868 175.900 0.165 0.000 1.058 92 Y CA -1.638 56.553 58.100 0.153 0.000 1.055 92 Y CB 1.308 39.915 38.460 0.245 0.000 1.292 92 Y HN 0.679 nan 8.280 nan 0.000 0.476 93 V N 2.460 122.624 119.914 0.416 0.000 2.427 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 93 V C -0.555 175.768 176.094 0.381 0.000 1.034 93 V CA -0.503 61.970 62.300 0.289 0.000 0.893 93 V CB 1.256 33.195 31.823 0.193 0.000 0.982 93 V HN 0.848 nan 8.190 nan 0.000 0.452 94 Q N 3.909 123.911 119.800 0.337 0.000 2.333 94 Q HA 0.544 4.884 4.340 -0.000 0.000 0.267 94 Q C -1.023 175.105 176.000 0.214 0.000 1.012 94 Q CA -0.543 55.461 55.803 0.336 0.000 0.824 94 Q CB 1.871 30.863 28.738 0.425 0.000 1.290 94 Q HN 0.794 nan 8.270 nan 0.000 0.449 95 E N 3.228 123.530 120.200 0.171 0.000 2.266 95 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 95 E C -0.977 175.689 176.600 0.110 0.000 0.879 95 E CA -0.886 55.587 56.400 0.122 0.000 0.762 95 E CB 2.358 32.114 29.700 0.094 0.000 1.199 95 E HN 0.492 nan 8.360 nan 0.000 0.422 96 R N 0.455 121.003 120.500 0.080 0.000 2.817 96 R HA 0.570 4.910 4.340 -0.000 0.000 0.268 96 R C -1.140 175.154 176.300 -0.010 0.000 1.027 96 R CA -0.832 55.301 56.100 0.055 0.000 0.928 96 R CB 2.498 32.831 30.300 0.055 0.000 1.228 96 R HN 0.407 nan 8.270 nan 0.000 0.469 97 T N 1.719 116.232 114.554 -0.067 0.000 2.928 97 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 97 T C -0.553 173.928 174.700 -0.366 0.000 1.000 97 T CA -0.498 61.456 62.100 -0.244 0.000 0.989 97 T CB 1.041 69.708 68.868 -0.335 0.000 1.005 97 T HN 0.304 nan 8.240 nan 0.000 0.442 98 I N 3.599 123.876 120.570 -0.488 0.000 2.410 98 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 98 I C -1.028 174.696 176.117 -0.655 0.000 1.009 98 I CA -0.761 60.157 61.300 -0.636 0.000 1.111 98 I CB 1.151 38.705 38.000 -0.744 0.000 1.262 98 I HN 0.523 nan 8.210 nan 0.000 0.443 99 F N 5.694 125.407 119.950 -0.396 0.000 2.404 99 F HA 0.456 4.983 4.527 -0.000 0.000 0.354 99 F C -0.090 175.424 175.800 -0.477 0.000 1.122 99 F CA -0.541 57.272 58.000 -0.313 0.000 1.080 99 F CB 0.774 39.692 39.000 -0.137 0.000 1.131 99 F HN 0.201 nan 8.300 nan 0.000 0.471 100 F N 2.268 122.212 119.950 -0.011 0.000 2.420 100 F HA 0.440 4.967 4.527 -0.000 0.000 0.352 100 F C 0.776 176.585 175.800 0.015 0.000 1.108 100 F CA -0.741 57.262 58.000 0.005 0.000 1.162 100 F CB 0.406 39.413 39.000 0.012 0.000 1.118 100 F HN 0.514 nan 8.300 nan 0.000 0.510 101 K N 2.121 122.594 120.400 0.122 0.000 2.484 101 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 101 K C 0.544 177.192 176.600 0.080 0.000 1.013 101 K CA 0.214 56.543 56.287 0.070 0.000 1.029 101 K CB -0.473 32.049 32.500 0.037 0.000 0.902 101 K HN 0.825 nan 8.250 nan 0.000 0.481 102 D N 0.315 120.737 120.400 0.036 0.000 2.870 102 D HA -0.136 4.504 4.640 -0.000 0.000 0.228 102 D C -0.306 176.011 176.300 0.030 0.000 1.147 102 D CA 1.812 55.826 54.000 0.024 0.000 0.757 102 D CB -0.387 40.429 40.800 0.027 0.000 1.091 102 D HN 0.849 nan 8.370 nan 0.000 0.429 103 D N -2.263 118.149 120.400 0.020 0.000 2.921 103 D HA 0.520 5.160 4.640 -0.000 0.000 0.329 103 D C 0.727 176.879 176.300 -0.246 0.000 1.293 103 D CA 0.274 54.254 54.000 -0.034 0.000 0.964 103 D CB 0.683 41.532 40.800 0.082 0.000 1.435 103 D HN 0.011 nan 8.370 nan 0.000 0.548 104 G N -0.680 107.651 108.800 -0.783 0.000 2.486 104 G HA2 0.451 4.411 3.960 -0.000 0.000 0.272 104 G HA3 0.451 4.411 3.960 -0.000 0.000 0.272 104 G C -0.381 173.904 174.900 -1.025 0.000 1.426 104 G CA -0.087 44.199 45.100 -1.357 0.000 1.058 104 G HN 0.692 nan 8.290 nan 0.000 0.531 105 N N -3.299 114.919 118.700 -0.803 0.000 2.329 105 N HA 0.471 5.210 4.740 -0.000 0.000 0.282 105 N C -1.906 173.714 175.510 0.183 0.000 1.198 105 N CA -0.846 52.075 53.050 -0.215 0.000 0.790 105 N CB 1.522 39.833 38.487 -0.294 0.000 1.579 105 N HN 0.333 nan 8.380 nan 0.000 0.475 106 Y N -0.588 119.820 120.300 0.180 0.000 2.387 106 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 106 Y C -0.122 175.754 175.900 -0.040 0.000 1.067 106 Y CA -1.092 57.106 58.100 0.163 0.000 1.114 106 Y CB 1.886 40.454 38.460 0.181 0.000 1.208 106 Y HN 0.429 nan 8.280 nan 0.000 0.458 107 K N 1.095 121.586 120.400 0.152 0.000 2.426 107 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 107 K C -0.601 176.024 176.600 0.042 0.000 0.936 107 K CA -0.823 55.485 56.287 0.036 0.000 0.801 107 K CB 1.709 34.214 32.500 0.009 0.000 1.139 107 K HN 0.869 nan 8.250 nan 0.000 0.424 108 T N -0.298 114.277 114.554 0.035 0.000 2.906 108 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 108 T C -0.508 174.221 174.700 0.048 0.000 1.061 108 T CA -1.008 61.111 62.100 0.032 0.000 1.000 108 T CB 1.763 70.655 68.868 0.040 0.000 1.103 108 T HN 0.474 nan 8.240 nan 0.000 0.486 109 R N 0.861 121.389 120.500 0.046 0.000 2.514 109 R HA 0.716 5.056 4.340 -0.000 0.000 0.296 109 R C -1.376 174.967 176.300 0.072 0.000 1.012 109 R CA -0.547 55.591 56.100 0.065 0.000 0.897 109 R CB 1.554 31.884 30.300 0.050 0.000 1.184 109 R HN 1.040 nan 8.270 nan 0.000 0.440 110 A N 3.362 126.243 122.820 0.102 0.000 2.479 110 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 110 A C -1.268 176.372 177.584 0.095 0.000 1.121 110 A CA -0.751 51.345 52.037 0.098 0.000 0.743 110 A CB 1.782 20.858 19.000 0.126 0.000 1.323 110 A HN 0.729 nan 8.150 nan 0.000 0.415 111 E N 0.228 120.460 120.200 0.054 0.000 2.210 111 E HA 0.535 4.884 4.350 -0.000 0.000 0.266 111 E C -1.519 175.045 176.600 -0.059 0.000 0.883 111 E CA -0.716 55.693 56.400 0.016 0.000 0.761 111 E CB 2.333 32.045 29.700 0.019 0.000 1.156 111 E HN 0.337 nan 8.360 nan 0.000 0.412 112 V N 3.958 123.745 119.914 -0.212 0.000 2.409 112 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 112 V C -0.196 175.705 176.094 -0.322 0.000 1.020 112 V CA -0.560 61.532 62.300 -0.347 0.000 0.848 112 V CB 1.063 32.469 31.823 -0.695 0.000 0.990 112 V HN 0.726 nan 8.190 nan 0.000 0.430 113 K N 3.246 123.529 120.400 -0.196 0.000 2.735 113 K HA 0.527 4.847 4.320 -0.000 0.000 0.295 113 K C -1.680 174.836 176.600 -0.141 0.000 1.052 113 K CA -0.957 55.269 56.287 -0.101 0.000 0.853 113 K CB 1.151 33.638 32.500 -0.021 0.000 1.535 113 K HN 0.205 nan 8.250 nan 0.000 0.383 114 F N 1.479 121.407 119.950 -0.037 0.000 2.412 114 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 114 F C 0.053 175.836 175.800 -0.028 0.000 1.102 114 F CA 0.340 58.315 58.000 -0.041 0.000 1.196 114 F CB 1.302 40.259 39.000 -0.071 0.000 1.144 114 F HN 0.347 nan 8.300 nan 0.000 0.541 115 E N 2.354 122.635 120.200 0.134 0.000 2.255 115 E HA 0.446 4.796 4.350 -0.000 0.000 0.256 115 E C 0.417 177.083 176.600 0.110 0.000 0.887 115 E CA -0.323 56.130 56.400 0.089 0.000 0.782 115 E CB 1.623 31.343 29.700 0.033 0.000 1.214 115 E HN 0.837 nan 8.360 nan 0.000 0.417 116 G N 3.981 112.842 108.800 0.101 0.000 2.574 116 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.286 116 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.286 116 G C 0.310 175.301 174.900 0.151 0.000 1.212 116 G CA 0.327 45.477 45.100 0.082 0.000 0.979 116 G HN 0.614 nan 8.290 nan 0.000 0.557 117 D N 1.233 121.711 120.400 0.131 0.000 2.339 117 D HA 0.263 4.903 4.640 -0.000 0.000 0.217 117 D C 1.043 177.502 176.300 0.265 0.000 1.050 117 D CA 1.027 55.138 54.000 0.185 0.000 0.856 117 D CB 0.128 40.978 40.800 0.082 0.000 0.922 117 D HN 0.368 nan 8.370 nan 0.000 0.518 118 T N 1.118 115.770 114.554 0.164 0.000 2.875 118 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 118 T C -0.078 174.487 174.700 -0.224 0.000 0.995 118 T CA -0.645 61.463 62.100 0.013 0.000 1.060 118 T CB 2.077 70.942 68.868 -0.005 0.000 0.967 118 T HN -0.104 nan 8.240 nan 0.000 0.476 119 L N 4.586 125.598 121.223 -0.352 0.000 2.264 119 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 119 L C -1.028 175.724 176.870 -0.196 0.000 1.044 119 L CA -0.407 54.095 54.840 -0.564 0.000 0.807 119 L CB 0.615 42.444 42.059 -0.383 0.000 1.192 119 L HN 0.405 nan 8.230 nan 0.000 0.425 120 V N 5.072 124.881 119.914 -0.176 0.000 2.513 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 120 V C -0.100 175.968 176.094 -0.043 0.000 1.035 120 V CA -0.849 61.410 62.300 -0.068 0.000 0.889 120 V CB 1.869 33.663 31.823 -0.048 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.440 121 N N 3.692 122.404 118.700 0.020 0.000 2.564 121 N HA 0.312 5.052 4.740 -0.000 0.000 0.248 121 N C -0.649 174.908 175.510 0.079 0.000 0.986 121 N CA -0.466 52.617 53.050 0.055 0.000 0.921 121 N CB 0.980 39.545 38.487 0.131 0.000 1.136 121 N HN 0.693 nan 8.380 nan 0.000 0.509 122 R N 4.116 124.647 120.500 0.053 0.000 2.265 122 R HA 0.528 4.868 4.340 -0.000 0.000 0.328 122 R C -0.828 175.509 176.300 0.062 0.000 0.969 122 R CA -0.449 55.684 56.100 0.055 0.000 0.832 122 R CB 0.419 30.737 30.300 0.031 0.000 1.139 122 R HN 0.537 nan 8.270 nan 0.000 0.457 123 I N 1.776 122.389 120.570 0.071 0.000 2.646 123 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 123 I C -0.391 175.731 176.117 0.008 0.000 1.036 123 I CA -0.709 60.624 61.300 0.056 0.000 1.074 123 I CB 2.203 40.256 38.000 0.088 0.000 1.258 123 I HN 0.482 nan 8.210 nan 0.000 0.430 124 E N 5.713 125.909 120.200 -0.008 0.000 2.185 124 E HA 0.530 4.880 4.350 -0.000 0.000 0.261 124 E C -1.860 174.704 176.600 -0.060 0.000 0.879 124 E CA -0.656 55.717 56.400 -0.045 0.000 0.756 124 E CB 2.167 31.856 29.700 -0.018 0.000 1.152 124 E HN 0.577 nan 8.360 nan 0.000 0.416 125 L N 2.920 124.068 121.223 -0.125 0.000 2.365 125 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 125 L C -1.321 175.481 176.870 -0.114 0.000 1.000 125 L CA -0.504 54.257 54.840 -0.132 0.000 0.819 125 L CB 1.636 43.548 42.059 -0.245 0.000 1.284 125 L HN 0.237 nan 8.230 nan 0.000 0.418 126 K N 3.191 123.573 120.400 -0.031 0.000 2.507 126 K HA 0.809 5.129 4.320 -0.000 0.000 0.252 126 K C -0.709 175.981 176.600 0.151 0.000 0.943 126 K CA 0.005 56.310 56.287 0.031 0.000 0.808 126 K CB 1.479 33.996 32.500 0.029 0.000 1.142 126 K HN 0.972 nan 8.250 nan 0.000 0.426 127 G N 3.381 112.329 108.800 0.246 0.000 2.452 127 G HA2 0.791 4.751 3.960 -0.000 0.000 0.324 127 G HA3 0.791 4.751 3.960 -0.000 0.000 0.324 127 G C -0.390 174.810 174.900 0.500 0.000 1.214 127 G CA -0.796 44.648 45.100 0.574 0.000 0.947 127 G HN 0.966 nan 8.290 nan 0.000 0.478 128 I N -2.046 118.792 120.570 0.446 0.000 3.352 128 I HA 0.635 4.805 4.170 -0.000 0.000 0.316 128 I C -0.671 175.467 176.117 0.034 0.000 1.214 128 I CA -1.006 60.455 61.300 0.268 0.000 0.934 128 I CB 2.457 40.528 38.000 0.118 0.000 1.310 128 I HN 0.471 nan 8.210 nan 0.000 0.475 129 D N 0.012 120.438 120.400 0.043 0.000 3.076 129 D HA -0.194 4.446 4.640 -0.000 0.000 0.218 129 D C -0.501 175.720 176.300 -0.131 0.000 1.156 129 D CA 1.212 55.177 54.000 -0.059 0.000 0.921 129 D CB -1.554 39.180 40.800 -0.109 0.000 1.113 129 D HN 0.427 nan 8.370 nan 0.000 0.418 130 F N 0.606 120.580 119.950 0.041 0.000 2.378 130 F HA 0.474 5.001 4.527 -0.000 0.000 0.319 130 F C 1.580 177.387 175.800 0.011 0.000 1.155 130 F CA -0.019 57.989 58.000 0.014 0.000 1.157 130 F CB 0.544 39.538 39.000 -0.010 0.000 1.252 130 F HN -0.151 nan 8.300 nan 0.000 0.550 131 K N 1.349 121.865 120.400 0.194 0.000 2.263 131 K HA 0.252 4.572 4.320 -0.000 0.000 0.272 131 K C 0.728 177.380 176.600 0.086 0.000 1.033 131 K CA -0.507 55.844 56.287 0.106 0.000 0.884 131 K CB 0.327 nan 32.500 nan 0.000 1.107 131 K HN 0.706 nan 8.250 nan 0.000 0.460 132 E N 1.255 121.499 120.200 0.073 0.000 2.169 132 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 132 E C 0.447 177.055 176.600 0.013 0.000 1.016 132 E CA 2.121 58.548 56.400 0.045 0.000 0.817 132 E CB 0.253 29.986 29.700 0.056 0.000 0.736 132 E HN 0.911 nan 8.360 nan 0.000 0.462 133 D N -0.589 119.822 120.400 0.019 0.000 2.368 133 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 133 D C 0.926 177.231 176.300 0.009 0.000 1.112 133 D CA 0.004 54.010 54.000 0.010 0.000 0.834 133 D CB -0.424 40.384 40.800 0.014 0.000 0.953 133 D HN -0.042 nan 8.370 nan 0.000 0.505 134 G N 0.547 109.355 108.800 0.013 0.000 2.667 134 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.250 134 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.250 134 G C 0.948 175.837 174.900 -0.018 0.000 1.212 134 G CA -0.477 44.633 45.100 0.016 0.000 0.874 134 G HN -0.060 nan 8.290 nan 0.000 0.561 135 N N -0.201 118.491 118.700 -0.013 0.000 2.289 135 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 135 N C 2.046 177.479 175.510 -0.128 0.000 1.016 135 N CA 0.678 53.706 53.050 -0.037 0.000 0.872 135 N CB -0.085 38.402 38.487 -0.000 0.000 0.973 135 N HN 0.414 nan 8.380 nan 0.000 0.433 136 I N 0.817 121.277 120.570 -0.183 0.000 2.201 136 I HA -0.105 4.065 4.170 -0.000 0.000 0.233 136 I C 2.220 178.071 176.117 -0.444 0.000 1.067 136 I CA 0.659 61.733 61.300 -0.377 0.000 1.354 136 I CB -0.611 37.074 38.000 -0.525 0.000 1.108 136 I HN -0.003 nan 8.210 nan 0.000 0.411 137 L N 0.249 121.270 121.223 -0.336 0.000 2.265 137 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 137 L C 2.111 178.859 176.870 -0.203 0.000 1.117 137 L CA 1.270 55.917 54.840 -0.322 0.000 0.782 137 L CB -0.895 41.053 42.059 -0.186 0.000 0.914 137 L HN 0.451 nan 8.230 nan 0.000 0.441 138 G N -3.142 105.583 108.800 -0.125 0.000 3.042 138 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.212 138 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.212 138 G C 0.308 175.250 174.900 0.071 0.000 1.166 138 G CA -0.266 44.825 45.100 -0.014 0.000 0.767 138 G HN 0.531 nan 8.290 nan 0.000 0.546 139 H N 0.001 118.997 119.070 -0.123 0.000 2.680 139 H HA -0.107 4.449 4.556 -0.000 0.000 0.328 139 H C 0.415 175.711 175.328 -0.054 0.000 1.139 139 H CA 1.261 57.247 56.048 -0.103 0.000 1.124 139 H CB -1.017 28.680 29.762 -0.108 0.000 1.584 139 H HN 0.501 nan 8.280 nan 0.000 0.410 140 K N 0.788 121.208 120.400 0.033 0.000 2.414 140 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 140 K C 0.761 177.389 176.600 0.047 0.000 1.026 140 K CA -0.117 56.195 56.287 0.042 0.000 1.108 140 K CB 1.278 33.794 32.500 0.026 0.000 0.855 140 K HN 0.164 nan 8.250 nan 0.000 0.517 141 L N 1.956 123.204 121.223 0.041 0.000 2.334 141 L HA 0.242 4.582 4.340 -0.000 0.000 0.277 141 L C 0.474 177.413 176.870 0.115 0.000 1.075 141 L CA -0.583 54.294 54.840 0.062 0.000 0.804 141 L CB 0.812 42.876 42.059 0.008 0.000 1.174 141 L HN 0.105 nan 8.230 nan 0.000 0.438 142 E N 0.637 120.911 120.200 0.123 0.000 2.408 142 E HA -0.041 4.309 4.350 -0.000 0.000 0.259 142 E C -0.982 175.751 176.600 0.222 0.000 1.110 142 E CA -0.149 56.345 56.400 0.156 0.000 0.929 142 E CB 0.578 30.353 29.700 0.124 0.000 0.971 142 E HN 0.352 nan 8.360 nan 0.000 0.438 143 Y N 2.792 123.160 120.300 0.113 0.000 2.667 143 Y HA 0.102 4.652 4.550 -0.000 0.000 0.340 143 Y C -0.407 175.580 175.900 0.145 0.000 1.303 143 Y CA -0.107 58.077 58.100 0.140 0.000 1.769 143 Y CB -0.706 37.820 38.460 0.111 0.000 1.804 143 Y HN 0.504 nan 8.280 nan 0.000 0.451 144 N N 1.076 119.804 118.700 0.046 0.000 2.972 144 N HA 0.554 5.294 4.740 -0.000 0.000 0.262 144 N C -2.072 173.521 175.510 0.138 0.000 1.478 144 N CA -0.851 52.219 53.050 0.032 0.000 0.841 144 N CB 2.239 40.767 38.487 0.068 0.000 1.512 144 N HN 0.256 nan 8.380 nan 0.000 0.548 145 Y N -1.649 118.641 120.300 -0.016 0.000 2.581 145 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 145 Y C 0.075 175.975 175.900 -0.001 0.000 1.108 145 Y CA 0.162 58.279 58.100 0.028 0.000 1.033 145 Y CB 1.185 39.655 38.460 0.018 0.000 1.318 145 Y HN 1.275 nan 8.280 nan 0.000 0.459 146 N N 0.532 119.109 118.700 -0.205 0.000 2.518 146 N HA 0.690 5.429 4.740 -0.000 0.000 0.284 146 N C -0.751 174.696 175.510 -0.106 0.000 1.230 146 N CA -0.204 52.738 53.050 -0.180 0.000 0.941 146 N CB 0.805 39.091 38.487 -0.335 0.000 1.219 146 N HN 0.927 nan 8.380 nan 0.000 0.560 147 C N -0.751 118.399 119.300 -0.251 0.000 2.358 147 C HA 0.952 5.412 4.460 -0.000 0.000 0.342 147 C C -0.128 174.616 174.990 -0.411 0.000 1.234 147 C CA -0.586 58.321 59.018 -0.186 0.000 1.969 147 C CB -1.177 26.507 27.740 -0.093 0.000 2.346 147 C HN 0.911 nan 8.230 nan 0.000 0.525 148 H N 0.502 119.540 119.070 -0.052 0.000 2.990 148 H HA 0.450 5.006 4.556 -0.000 0.000 0.336 148 H C -1.104 174.149 175.328 -0.125 0.000 1.306 148 H CA -0.505 55.489 56.048 -0.090 0.000 1.118 148 H CB 1.319 30.997 29.762 -0.141 0.000 1.856 148 H HN 0.765 nan 8.280 nan 0.000 0.538 149 N N 0.228 118.932 118.700 0.007 0.000 2.408 149 N HA 0.481 5.221 4.740 -0.000 0.000 0.280 149 N C -1.501 173.817 175.510 -0.321 0.000 1.002 149 N CA -0.546 52.402 53.050 -0.169 0.000 0.907 149 N CB 2.065 40.352 38.487 -0.333 0.000 1.161 149 N HN 0.089 nan 8.380 nan 0.000 0.488 150 V N 2.959 122.648 119.914 -0.374 0.000 2.384 150 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 150 V C -0.835 175.067 176.094 -0.320 0.000 1.020 150 V CA -0.783 61.297 62.300 -0.367 0.000 0.850 150 V CB 0.239 31.788 31.823 -0.456 0.000 0.987 150 V HN 0.577 nan 8.190 nan 0.000 0.436 151 Y N 4.721 125.029 120.300 0.013 0.000 2.336 151 Y HA 0.506 5.056 4.550 -0.000 0.000 0.335 151 Y C 0.151 176.034 175.900 -0.029 0.000 1.046 151 Y CA -0.774 57.343 58.100 0.028 0.000 1.198 151 Y CB 0.842 39.322 38.460 0.032 0.000 1.182 151 Y HN 0.357 nan 8.280 nan 0.000 0.502 152 I N 5.375 125.913 120.570 -0.053 0.000 2.336 152 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 152 I C -0.078 175.988 176.117 -0.085 0.000 0.991 152 I CA -1.509 59.702 61.300 -0.149 0.000 1.227 152 I CB 0.928 38.658 38.000 -0.450 0.000 1.366 152 I HN 0.678 nan 8.210 nan 0.000 0.466 153 M N 5.485 125.069 119.600 -0.027 0.000 2.518 153 M HA 0.889 5.369 4.480 -0.000 0.000 0.300 153 M C -0.881 175.396 176.300 -0.038 0.000 1.175 153 M CA -0.631 54.672 55.300 0.005 0.000 0.890 153 M CB 2.233 34.852 32.600 0.032 0.000 1.710 153 M HN 0.535 nan 8.290 nan 0.000 0.453 154 A N 1.691 124.502 122.820 -0.015 0.000 2.346 154 A HA 0.397 4.717 4.320 -0.000 0.000 0.252 154 A C -0.612 176.936 177.584 -0.060 0.000 1.089 154 A CA -0.015 51.986 52.037 -0.061 0.000 0.797 154 A CB 0.194 19.183 19.000 -0.018 0.000 1.047 154 A HN 0.862 nan 8.150 nan 0.000 0.494 155 D N -0.062 120.283 120.400 -0.092 0.000 2.429 155 D HA 0.421 5.060 4.640 -0.000 0.000 0.255 155 D C 1.080 177.351 176.300 -0.049 0.000 1.257 155 D CA 0.312 54.273 54.000 -0.064 0.000 0.890 155 D CB 0.460 41.219 40.800 -0.067 0.000 1.267 155 D HN 0.572 nan 8.370 nan 0.000 0.521 156 K N 1.372 121.757 120.400 -0.024 0.000 2.059 156 K HA -0.279 4.041 4.320 -0.000 0.000 0.212 156 K C 2.065 178.662 176.600 -0.005 0.000 1.050 156 K CA 2.917 59.199 56.287 -0.009 0.000 0.927 156 K CB -1.542 30.958 32.500 -0.000 0.000 0.714 156 K HN 0.545 nan 8.250 nan 0.000 0.447 157 Q N -0.606 119.191 119.800 -0.005 0.000 1.943 157 Q HA -0.217 4.123 4.340 -0.000 0.000 0.213 157 Q C 2.650 178.651 176.000 0.003 0.000 1.017 157 Q CA 3.743 59.546 55.803 0.000 0.000 0.874 157 Q CB -1.633 nan 28.738 nan 0.000 0.960 157 Q HN 1.053 nan 8.270 nan 0.000 0.417 158 K N 0.755 121.153 120.400 -0.004 0.000 2.555 158 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 158 K C 1.078 177.684 176.600 0.010 0.000 1.032 158 K CA 1.009 57.298 56.287 0.004 0.000 1.004 158 K CB -0.655 nan 32.500 nan 0.000 0.804 158 K HN 0.988 nan 8.250 nan 0.000 0.496 159 N N -1.801 116.900 118.700 0.001 0.000 2.754 159 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 159 N C 0.275 175.796 175.510 0.018 0.000 1.093 159 N CA 1.426 54.489 53.050 0.022 0.000 0.699 159 N CB -1.506 37.014 38.487 0.054 0.000 1.016 159 N HN 0.853 nan 8.380 nan 0.000 0.552 160 G N -1.187 107.540 108.800 -0.122 0.000 2.894 160 G HA2 0.630 4.590 3.960 -0.000 0.000 0.164 160 G HA3 0.630 4.590 3.960 -0.000 0.000 0.164 160 G C -0.707 173.859 174.900 -0.557 0.000 1.180 160 G CA -0.144 44.693 45.100 -0.438 0.000 0.997 160 G HN 0.666 nan 8.290 nan 0.000 0.572 161 I N -3.097 117.077 120.570 -0.661 0.000 3.042 161 I HA 0.977 5.147 4.170 -0.000 0.000 0.310 161 I C -0.236 175.748 176.117 -0.222 0.000 1.117 161 I CA -1.173 59.856 61.300 -0.451 0.000 1.003 161 I CB 1.923 39.548 38.000 -0.626 0.000 1.228 161 I HN 0.811 nan 8.210 nan 0.000 0.443 162 K N 2.466 122.799 120.400 -0.112 0.000 2.375 162 K HA 0.958 5.278 4.320 -0.000 0.000 0.249 162 K C -1.354 175.265 176.600 0.031 0.000 0.942 162 K CA -0.638 55.640 56.287 -0.015 0.000 0.806 162 K CB 1.974 34.480 32.500 0.011 0.000 1.227 162 K HN 0.751 nan 8.250 nan 0.000 0.430 163 V N 2.119 122.087 119.914 0.089 0.000 3.000 163 V HA 0.596 4.716 4.120 -0.000 0.000 0.300 163 V C -1.220 174.952 176.094 0.130 0.000 1.251 163 V CA -0.979 61.406 62.300 0.140 0.000 0.972 163 V CB 2.146 34.099 31.823 0.217 0.000 1.065 163 V HN 1.154 nan 8.190 nan 0.000 0.431 164 N N 3.059 121.838 118.700 0.130 0.000 2.308 164 N HA 0.755 5.495 4.740 -0.000 0.000 0.283 164 N C -1.613 173.941 175.510 0.073 0.000 1.105 164 N CA -0.342 52.662 53.050 -0.078 0.000 0.840 164 N CB 3.355 41.767 38.487 -0.125 0.000 1.633 164 N HN 0.720 nan 8.380 nan 0.000 0.476 165 F N -2.022 117.787 119.950 -0.236 0.000 2.744 165 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 165 F C -1.720 173.925 175.800 -0.259 0.000 1.144 165 F CA -0.923 56.945 58.000 -0.220 0.000 0.938 165 F CB 0.794 39.655 39.000 -0.232 0.000 1.292 165 F HN 0.237 nan 8.300 nan 0.000 0.444 166 K N 2.158 122.544 120.400 -0.023 0.000 2.207 166 K HA 0.790 5.110 4.320 -0.000 0.000 0.255 166 K C -0.993 175.503 176.600 -0.174 0.000 0.941 166 K CA -0.702 55.516 56.287 -0.115 0.000 0.825 166 K CB 2.134 34.590 32.500 -0.073 0.000 1.119 166 K HN 0.599 nan 8.250 nan 0.000 0.430 167 I N 1.757 122.216 120.570 -0.186 0.000 2.509 167 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 167 I C 0.035 175.982 176.117 -0.282 0.000 1.020 167 I CA -0.902 60.216 61.300 -0.302 0.000 1.088 167 I CB 2.037 39.855 38.000 -0.303 0.000 1.267 167 I HN 0.373 nan 8.210 nan 0.000 0.430 168 R N 4.076 124.456 120.500 -0.200 0.000 2.246 168 R HA 0.395 4.735 4.340 -0.000 0.000 0.332 168 R C -0.484 175.686 176.300 -0.216 0.000 0.974 168 R CA -0.710 55.307 56.100 -0.138 0.000 0.837 168 R CB 0.452 30.747 30.300 -0.009 0.000 1.145 168 R HN 0.443 nan 8.270 nan 0.000 0.467 169 H N 1.370 120.457 119.070 0.027 0.000 2.488 169 H HA 0.322 4.878 4.556 -0.000 0.000 0.322 169 H C -0.011 175.337 175.328 0.032 0.000 1.078 169 H CA -0.694 55.367 56.048 0.021 0.000 1.260 169 H CB 0.944 30.769 29.762 0.104 0.000 1.425 169 H HN 0.596 nan 8.280 nan 0.000 0.471 170 N N 3.076 121.862 118.700 0.144 0.000 2.497 170 N HA 0.123 4.863 4.740 -0.000 0.000 0.268 170 N C -0.131 175.441 175.510 0.104 0.000 1.171 170 N CA -0.306 52.803 53.050 0.098 0.000 0.948 170 N CB 1.096 39.624 38.487 0.067 0.000 1.069 170 N HN 0.352 nan 8.380 nan 0.000 0.460 171 I N 2.306 122.926 120.570 0.084 0.000 2.396 171 I HA -0.005 4.165 4.170 -0.000 0.000 0.292 171 I C 1.738 177.891 176.117 0.060 0.000 0.999 171 I CA -0.327 61.016 61.300 0.071 0.000 1.310 171 I CB 1.018 39.055 38.000 0.062 0.000 1.404 171 I HN 0.553 nan 8.210 nan 0.000 0.496 172 E N 3.885 124.120 120.200 0.058 0.000 2.072 172 E HA -0.320 4.030 4.350 -0.000 0.000 0.218 172 E C 1.161 177.786 176.600 0.043 0.000 1.051 172 E CA 2.462 58.894 56.400 0.053 0.000 0.880 172 E CB -0.206 29.522 29.700 0.048 0.000 0.783 172 E HN 0.882 nan 8.360 nan 0.000 0.473 173 D N 0.402 120.824 120.400 0.037 0.000 2.501 173 D HA 0.375 5.014 4.640 -0.000 0.000 0.224 173 D C 0.669 176.987 176.300 0.030 0.000 1.202 173 D CA 0.498 54.516 54.000 0.031 0.000 0.829 173 D CB 0.298 nan 40.800 nan 0.000 1.023 173 D HN 0.223 nan 8.370 nan 0.000 0.499 174 G N -1.270 107.551 108.800 0.035 0.000 2.890 174 G HA2 0.600 4.560 3.960 -0.000 0.000 0.189 174 G HA3 0.600 4.560 3.960 -0.000 0.000 0.189 174 G C 1.194 176.115 174.900 0.036 0.000 1.342 174 G CA 0.849 45.969 45.100 0.034 0.000 1.026 174 G HN 0.584 nan 8.290 nan 0.000 0.579 175 S N -1.619 114.104 115.700 0.037 0.000 2.343 175 S HA 0.637 5.107 4.470 -0.000 0.000 0.155 175 S C 0.735 175.364 174.600 0.048 0.000 1.261 175 S CA 1.515 59.737 58.200 0.037 0.000 2.081 175 S CB -0.678 nan 63.200 nan 0.000 0.460 175 S HN 1.784 nan 8.310 nan 0.000 0.370 176 V N -1.182 118.764 119.914 0.055 0.000 3.078 176 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 176 V C -1.285 174.866 176.094 0.096 0.000 1.138 176 V CA -0.838 61.507 62.300 0.075 0.000 1.007 176 V CB 1.388 33.244 31.823 0.055 0.000 1.045 176 V HN 0.754 nan 8.190 nan 0.000 0.432 177 Q N 2.015 121.905 119.800 0.151 0.000 2.333 177 Q HA 0.775 5.115 4.340 -0.000 0.000 0.265 177 Q C -0.793 175.333 176.000 0.209 0.000 0.989 177 Q CA -0.130 55.789 55.803 0.193 0.000 0.842 177 Q CB 1.289 30.163 28.738 0.226 0.000 1.262 177 Q HN 1.795 nan 8.270 nan 0.000 0.451 178 L N 1.857 123.160 121.223 0.132 0.000 2.371 178 L HA 0.930 5.270 4.340 -0.000 0.000 0.272 178 L C 0.231 177.112 176.870 0.019 0.000 1.124 178 L CA -0.063 54.807 54.840 0.050 0.000 0.816 178 L CB 0.612 42.676 42.059 0.009 0.000 1.129 178 L HN 0.957 nan 8.230 nan 0.000 0.448 179 A N 2.247 125.007 122.820 -0.100 0.000 2.545 179 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 179 A C -0.474 176.988 177.584 -0.203 0.000 1.252 179 A CA -0.360 51.472 52.037 -0.341 0.000 0.753 179 A CB 0.333 19.149 19.000 -0.305 0.000 1.144 179 A HN 0.925 nan 8.150 nan 0.000 0.457 180 D N 1.872 122.141 120.400 -0.219 0.000 2.336 180 D HA 0.345 4.985 4.640 -0.000 0.000 0.249 180 D C -0.365 175.761 176.300 -0.290 0.000 1.213 180 D CA 0.476 54.384 54.000 -0.154 0.000 0.870 180 D CB 0.172 40.976 40.800 0.007 0.000 1.076 180 D HN 0.552 nan 8.370 nan 0.000 0.483 181 H N 2.730 121.339 119.070 -0.769 0.000 2.473 181 H HA 0.360 4.916 4.556 -0.000 0.000 0.327 181 H C -0.717 173.984 175.328 -1.045 0.000 1.105 181 H CA -0.179 55.328 56.048 -0.901 0.000 1.280 181 H CB 0.551 29.424 29.762 -1.483 0.000 1.450 181 H HN 0.326 nan 8.280 nan 0.000 0.492 182 Y N 1.162 121.384 120.300 -0.130 0.000 2.338 182 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 182 Y C -0.015 175.879 175.900 -0.010 0.000 0.968 182 Y CA -0.698 57.382 58.100 -0.033 0.000 1.123 182 Y CB 1.681 40.159 38.460 0.031 0.000 1.165 182 Y HN 0.558 nan 8.280 nan 0.000 0.452 183 Q N 2.913 122.790 119.800 0.127 0.000 2.397 183 Q HA 0.548 4.888 4.340 -0.000 0.000 0.275 183 Q C -1.772 174.299 176.000 0.118 0.000 1.090 183 Q CA -0.858 55.026 55.803 0.136 0.000 0.809 183 Q CB 2.426 31.274 28.738 0.184 0.000 1.362 183 Q HN 0.765 nan 8.270 nan 0.000 0.431 184 Q N 2.033 121.897 119.800 0.107 0.000 2.347 184 Q HA 0.479 4.819 4.340 -0.000 0.000 0.271 184 Q C -1.634 174.407 176.000 0.069 0.000 1.064 184 Q CA -0.808 55.032 55.803 0.062 0.000 0.800 184 Q CB 2.096 30.872 28.738 0.064 0.000 1.304 184 Q HN 0.611 nan 8.270 nan 0.000 0.438 185 N N 0.689 119.377 118.700 -0.019 0.000 2.258 185 N HA 0.536 5.276 4.740 -0.000 0.000 0.299 185 N C -1.562 173.953 175.510 0.008 0.000 1.047 185 N CA -0.420 52.648 53.050 0.031 0.000 0.814 185 N CB 2.166 40.630 38.487 -0.039 0.000 1.413 185 N HN 0.506 nan 8.380 nan 0.000 0.478 186 T N -1.686 112.997 114.554 0.215 0.000 2.909 186 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 186 T C -3.055 171.864 174.700 0.366 0.000 1.073 186 T CA -2.184 60.060 62.100 0.240 0.000 0.999 186 T CB 2.133 71.086 68.868 0.142 0.000 1.098 186 T HN 0.082 nan 8.240 nan 0.000 0.477 187 P HA 0.315 nan 4.420 nan 0.000 0.269 187 P C 0.392 177.798 177.300 0.177 0.000 1.209 187 P CA -0.388 62.858 63.100 0.244 0.000 0.776 187 P CB 0.870 32.667 31.700 0.162 0.000 0.876 188 I N 0.370 121.027 120.570 0.145 0.000 2.628 188 I HA 0.069 4.239 4.170 -0.000 0.000 0.255 188 I C 1.651 177.813 176.117 0.075 0.000 1.119 188 I CA 0.699 62.064 61.300 0.108 0.000 1.448 188 I CB -0.431 37.626 38.000 0.094 0.000 1.133 188 I HN 0.426 nan 8.210 nan 0.000 0.438 189 G N -0.174 108.663 108.800 0.062 0.000 2.611 189 G HA2 0.201 4.160 3.960 -0.000 0.000 0.273 189 G HA3 0.201 4.160 3.960 -0.000 0.000 0.273 189 G C 0.431 175.355 174.900 0.041 0.000 1.305 189 G CA 0.534 45.659 45.100 0.042 0.000 1.010 189 G HN 0.342 nan 8.290 nan 0.000 0.509 190 D N -1.228 119.189 120.400 0.029 0.000 2.389 190 D HA 0.401 5.041 4.640 -0.000 0.000 0.206 190 D C 1.361 177.673 176.300 0.021 0.000 1.055 190 D CA 0.599 54.615 54.000 0.028 0.000 0.856 190 D CB -0.094 40.721 40.800 0.025 0.000 0.957 190 D HN 0.770 nan 8.370 nan 0.000 0.509 191 G N 1.169 109.978 108.800 0.014 0.000 2.699 191 G HA2 0.441 4.400 3.960 -0.000 0.000 0.246 191 G HA3 0.441 4.400 3.960 -0.000 0.000 0.246 191 G C -1.936 172.967 174.900 0.004 0.000 1.219 191 G CA -0.315 44.788 45.100 0.004 0.000 0.866 191 G HN 0.287 nan 8.290 nan 0.000 0.572 192 P HA 0.324 nan 4.420 nan 0.000 0.271 192 P C -0.036 177.252 177.300 -0.020 0.000 1.216 192 P CA -0.246 62.851 63.100 -0.005 0.000 0.776 192 P CB 1.306 32.999 31.700 -0.012 0.000 0.881 193 V N 0.054 119.965 119.914 -0.005 0.000 3.164 193 V HA 0.580 4.700 4.120 -0.000 0.000 0.313 193 V C -0.736 175.356 176.094 -0.003 0.000 1.188 193 V CA -1.212 61.073 62.300 -0.025 0.000 1.058 193 V CB 1.664 33.492 31.823 0.009 0.000 1.110 193 V HN 0.177 nan 8.190 nan 0.000 0.453 194 L N 2.140 123.358 121.223 -0.009 0.000 2.272 194 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 194 L C -0.337 176.576 176.870 0.071 0.000 1.032 194 L CA -0.377 54.449 54.840 -0.024 0.000 0.810 194 L CB 0.923 42.920 42.059 -0.103 0.000 1.205 194 L HN 0.560 nan 8.230 nan 0.000 0.422 195 L N 6.736 127.967 121.223 0.014 0.000 2.276 195 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 195 L C -2.080 174.796 176.870 0.009 0.000 1.024 195 L CA -1.521 53.329 54.840 0.016 0.000 0.826 195 L CB 1.406 43.468 42.059 0.006 0.000 1.211 195 L HN 0.413 nan 8.230 nan 0.000 0.422 196 P HA 0.318 nan 4.420 nan 0.000 0.281 196 P C -0.959 176.583 177.300 0.404 0.000 1.264 196 P CA -0.567 62.726 63.100 0.321 0.000 0.824 196 P CB 1.511 33.475 31.700 0.440 0.000 1.092 197 D N 0.036 120.797 120.400 0.603 0.000 2.398 197 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 197 D C 0.257 176.733 176.300 0.293 0.000 1.227 197 D CA -0.012 54.153 54.000 0.275 0.000 0.980 197 D CB -0.194 40.699 40.800 0.154 0.000 1.106 197 D HN 0.254 nan 8.370 nan 0.000 0.493 198 N N 1.124 119.945 118.700 0.201 0.000 2.412 198 N HA 0.081 4.821 4.740 -0.000 0.000 0.254 198 N C 0.104 175.805 175.510 0.318 0.000 1.232 198 N CA 0.564 53.742 53.050 0.213 0.000 0.880 198 N CB 0.096 38.667 38.487 0.141 0.000 1.076 198 N HN 0.484 nan 8.380 nan 0.000 0.458 199 H N -0.817 118.356 119.070 0.171 0.000 2.888 199 H HA 0.357 4.913 4.556 -0.000 0.000 0.267 199 H C -1.391 174.075 175.328 0.231 0.000 1.482 199 H CA -0.839 55.312 56.048 0.172 0.000 1.165 199 H CB 0.611 30.356 29.762 -0.029 0.000 1.866 199 H HN 0.528 nan 8.280 nan 0.000 0.599 200 Y N -0.479 119.816 120.300 -0.010 0.000 2.615 200 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 200 Y C -1.782 173.987 175.900 -0.218 0.000 1.089 200 Y CA -1.462 56.430 58.100 -0.346 0.000 1.049 200 Y CB 1.650 39.501 38.460 -1.014 0.000 1.296 200 Y HN 0.508 nan 8.280 nan 0.000 0.470 201 L N 2.791 123.863 121.223 -0.252 0.000 2.305 201 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 201 L C -0.111 176.685 176.870 -0.123 0.000 1.013 201 L CA -0.906 53.800 54.840 -0.224 0.000 0.819 201 L CB 1.948 43.912 42.059 -0.159 0.000 1.227 201 L HN 0.837 nan 8.230 nan 0.000 0.417 202 S N 2.264 117.898 115.700 -0.110 0.000 2.416 202 S HA 0.280 4.750 4.470 -0.000 0.000 0.287 202 S C -0.066 174.509 174.600 -0.042 0.000 1.139 202 S CA -0.377 57.818 58.200 -0.009 0.000 1.058 202 S CB 0.473 63.688 63.200 0.025 0.000 0.967 202 S HN 0.640 nan 8.310 nan 0.000 0.495 203 T N 4.841 119.373 114.554 -0.036 0.000 2.791 203 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 203 T C -0.450 174.254 174.700 0.007 0.000 0.999 203 T CA -0.687 61.398 62.100 -0.026 0.000 0.952 203 T CB -0.406 68.427 68.868 -0.058 0.000 0.938 203 T HN 0.693 nan 8.240 nan 0.000 0.444 204 C N 4.672 123.977 119.300 0.008 0.000 2.255 204 C HA 0.819 5.279 4.460 -0.000 0.000 0.326 204 C C 0.408 175.413 174.990 0.025 0.000 1.258 204 C CA -0.841 58.188 59.018 0.018 0.000 1.676 204 C CB -0.554 27.192 27.740 0.010 0.000 2.314 204 C HN 0.928 nan 8.230 nan 0.000 0.509 205 S N 1.381 117.114 115.700 0.054 0.000 2.542 205 S HA 0.945 5.415 4.470 -0.000 0.000 0.293 205 S C -0.426 174.208 174.600 0.056 0.000 1.089 205 S CA -0.467 57.750 58.200 0.029 0.000 0.961 205 S CB 1.886 65.069 63.200 -0.028 0.000 1.062 205 S HN 1.164 nan 8.310 nan 0.000 0.483 206 A N 2.092 124.918 122.820 0.010 0.000 2.549 206 A HA 0.791 5.111 4.320 -0.000 0.000 0.297 206 A C -1.639 175.926 177.584 -0.032 0.000 1.061 206 A CA -0.723 51.324 52.037 0.018 0.000 0.690 206 A CB 0.991 20.003 19.000 0.020 0.000 1.287 206 A HN 0.713 nan 8.150 nan 0.000 0.402 207 L N 1.094 122.274 121.223 -0.072 0.000 2.334 207 L HA 0.814 5.154 4.340 -0.000 0.000 0.276 207 L C 0.376 177.231 176.870 -0.024 0.000 1.014 207 L CA -0.539 54.200 54.840 -0.168 0.000 0.815 207 L CB 1.796 43.493 42.059 -0.604 0.000 1.268 207 L HN 0.717 nan 8.230 nan 0.000 0.428 208 S N 1.318 117.064 115.700 0.076 0.000 2.720 208 S HA 0.661 5.131 4.470 -0.000 0.000 0.287 208 S C -1.179 173.528 174.600 0.179 0.000 1.168 208 S CA -0.655 57.639 58.200 0.157 0.000 0.832 208 S CB 2.383 65.631 63.200 0.079 0.000 1.166 208 S HN 0.582 nan 8.310 nan 0.000 0.493 209 K N 0.655 121.127 120.400 0.118 0.000 2.400 209 K HA 0.480 4.800 4.320 -0.000 0.000 0.246 209 K C -1.901 174.817 176.600 0.197 0.000 0.995 209 K CA -0.731 55.605 56.287 0.083 0.000 0.840 209 K CB 1.434 33.888 32.500 -0.076 0.000 1.293 209 K HN 0.531 nan 8.250 nan 0.000 0.445 210 D N 2.028 122.695 120.400 0.444 0.000 2.349 210 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 210 D C -1.763 174.562 176.300 0.041 0.000 1.071 210 D CA -2.437 51.631 54.000 0.113 0.000 0.832 210 D CB 1.546 42.302 40.800 -0.073 0.000 1.086 210 D HN 0.132 nan 8.370 nan 0.000 0.504 211 P HA -0.130 nan 4.420 nan 0.000 0.218 211 P C 0.749 178.033 177.300 -0.028 0.000 1.148 211 P CA 0.939 64.041 63.100 0.003 0.000 0.822 211 P CB 0.329 32.029 31.700 -0.001 0.000 0.784 212 N N -0.836 117.829 118.700 -0.059 0.000 2.398 212 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 212 N C 0.189 175.629 175.510 -0.116 0.000 1.122 212 N CA 0.028 53.034 53.050 -0.073 0.000 0.866 212 N CB -0.114 38.330 38.487 -0.073 0.000 0.970 212 N HN -0.019 nan 8.380 nan 0.000 0.462 213 E N -0.046 120.033 120.200 -0.202 0.000 2.167 213 E HA 0.335 4.685 4.350 -0.000 0.000 0.284 213 E C 0.739 177.230 176.600 -0.182 0.000 1.016 213 E CA -0.140 56.073 56.400 -0.311 0.000 0.817 213 E CB 1.032 30.238 29.700 -0.823 0.000 1.080 213 E HN 0.174 nan 8.360 nan 0.000 0.397 214 K N 4.716 125.059 120.400 -0.096 0.000 2.186 214 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 214 K C 0.880 177.500 176.600 0.032 0.000 1.052 214 K CA 0.934 57.210 56.287 -0.018 0.000 0.965 214 K CB -0.420 32.073 32.500 -0.013 0.000 0.746 214 K HN 0.528 nan 8.250 nan 0.000 0.457 215 R N 1.137 121.652 120.500 0.024 0.000 2.637 215 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 215 R C -0.640 175.815 176.300 0.259 0.000 1.089 215 R CA -0.688 55.478 56.100 0.110 0.000 1.177 215 R CB 0.246 30.605 30.300 0.097 0.000 1.091 215 R HN 0.309 nan 8.270 nan 0.000 0.540 216 D N 1.862 122.432 120.400 0.284 0.000 2.412 216 D HA -0.024 4.616 4.640 -0.000 0.000 0.257 216 D C -0.413 176.221 176.300 0.557 0.000 1.217 216 D CA 0.721 54.962 54.000 0.403 0.000 0.897 216 D CB 0.274 41.295 40.800 0.368 0.000 1.132 216 D HN 0.527 nan 8.370 nan 0.000 0.493 217 H N 1.569 120.716 119.070 0.129 0.000 2.933 217 H HA 0.581 5.137 4.556 -0.000 0.000 0.310 217 H C -1.480 173.348 175.328 -0.833 0.000 1.351 217 H CA -1.204 54.691 56.048 -0.255 0.000 1.137 217 H CB 0.913 30.595 29.762 -0.132 0.000 1.853 217 H HN 0.429 nan 8.280 nan 0.000 0.539 218 M N 1.664 120.758 119.600 -0.843 0.000 2.371 218 M HA 0.478 4.958 4.480 -0.000 0.000 0.287 218 M C -2.151 174.087 176.300 -0.103 0.000 1.149 218 M CA -0.762 54.163 55.300 -0.625 0.000 0.929 218 M CB 2.325 34.417 32.600 -0.846 0.000 1.683 218 M HN 0.363 nan 8.290 nan 0.000 0.470 219 V N 4.975 124.893 119.914 0.006 0.000 2.370 219 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 219 V C -1.007 175.112 176.094 0.042 0.000 1.023 219 V CA -0.723 61.592 62.300 0.024 0.000 0.857 219 V CB 1.485 33.324 31.823 0.027 0.000 0.985 219 V HN 0.761 nan 8.190 nan 0.000 0.443 220 L N 7.493 128.757 121.223 0.069 0.000 2.325 220 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 220 L C -1.053 175.827 176.870 0.016 0.000 1.004 220 L CA 0.018 54.904 54.840 0.076 0.000 0.823 220 L CB 1.328 43.540 42.059 0.256 0.000 1.236 220 L HN 0.527 nan 8.230 nan 0.000 0.415 221 L N 4.923 126.141 121.223 -0.008 0.000 2.365 221 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 221 L C -0.350 176.510 176.870 -0.017 0.000 1.000 221 L CA -0.272 54.556 54.840 -0.021 0.000 0.819 221 L CB 1.999 44.045 42.059 -0.021 0.000 1.284 221 L HN 0.602 nan 8.230 nan 0.000 0.418 222 E N 1.561 121.751 120.200 -0.018 0.000 2.433 222 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 222 E C -1.429 175.172 176.600 0.002 0.000 0.976 222 E CA -1.155 55.240 56.400 -0.007 0.000 0.793 222 E CB 3.345 33.042 29.700 -0.005 0.000 1.311 222 E HN 0.446 nan 8.360 nan 0.000 0.460 223 R N 1.186 121.692 120.500 0.010 0.000 2.538 223 R HA 0.582 4.922 4.340 -0.000 0.000 0.292 223 R C -2.016 174.292 176.300 0.014 0.000 1.008 223 R CA -0.462 55.652 56.100 0.023 0.000 0.896 223 R CB 1.541 31.857 30.300 0.026 0.000 1.187 223 R HN 0.267 nan 8.270 nan 0.000 0.440 224 V N 3.362 123.286 119.914 0.017 0.000 2.623 224 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 224 V C -0.825 175.244 176.094 -0.041 0.000 1.054 224 V CA -0.588 61.702 62.300 -0.017 0.000 0.882 224 V CB 2.375 34.184 31.823 -0.022 0.000 1.002 224 V HN 0.912 nan 8.190 nan 0.000 0.424 225 T N 3.286 117.786 114.554 -0.091 0.000 2.886 225 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 225 T C -0.030 174.500 174.700 -0.283 0.000 1.012 225 T CA -0.358 61.653 62.100 -0.150 0.000 0.982 225 T CB 1.885 70.693 68.868 -0.101 0.000 1.018 225 T HN 0.943 nan 8.240 nan 0.000 0.451 226 A N 1.930 124.478 122.820 -0.453 0.000 2.371 226 A HA 0.899 5.219 4.320 -0.000 0.000 0.257 226 A C 0.346 177.596 177.584 -0.558 0.000 1.089 226 A CA -0.126 51.514 52.037 -0.662 0.000 0.794 226 A CB 0.112 18.307 19.000 -1.341 0.000 1.029 226 A HN 1.293 nan 8.150 nan 0.000 0.488 227 A N -0.163 122.237 122.820 -0.701 0.000 2.594 227 A HA 0.777 5.097 4.320 -0.000 0.000 0.307 227 A C 0.760 177.958 177.584 -0.644 0.000 1.203 227 A CA 0.034 51.694 52.037 -0.627 0.000 0.644 227 A CB -0.278 18.351 19.000 -0.619 0.000 1.349 227 A HN 2.645 nan 8.150 nan 0.000 0.510 228 G N -1.330 107.356 108.800 -0.190 0.000 2.143 228 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.249 228 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.249 228 G C 0.053 175.035 174.900 0.136 0.000 0.981 228 G CA 0.735 45.978 45.100 0.238 0.000 0.665 228 G HN 1.039 nan 8.290 nan 0.000 0.528 229 I N 0.000 120.610 120.570 0.066 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.333 61.300 0.055 0.000 1.566 229 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494