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 2e6g_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 R N 2.270 122.851 120.500 0.134 0.000 2.598 2 R HA 0.912 5.252 4.340 0.000 0.000 0.279 2 R C -1.091 175.311 176.300 0.170 0.000 0.984 2 R CA -0.778 55.444 56.100 0.204 0.000 0.999 2 R CB 1.783 32.260 30.300 0.294 0.000 1.114 2 R HN 0.732 nan 8.270 nan 0.000 0.493 3 I N 2.456 123.133 120.570 0.179 0.000 2.607 3 I HA 0.212 4.382 4.170 0.000 0.000 0.290 3 I C -1.281 174.929 176.117 0.155 0.000 1.129 3 I CA -1.085 60.291 61.300 0.126 0.000 1.042 3 I CB 2.270 40.309 38.000 0.066 0.000 1.242 3 I HN 0.308 nan 8.210 nan 0.000 0.421 4 L N 8.208 129.516 121.223 0.141 0.000 2.295 4 L HA 0.728 5.068 4.340 0.000 0.000 0.285 4 L C -0.958 175.945 176.870 0.055 0.000 1.035 4 L CA -0.238 54.690 54.840 0.146 0.000 0.806 4 L CB 1.635 43.806 42.059 0.185 0.000 1.214 4 L HN 0.328 nan 8.230 nan 0.000 0.426 5 V N 4.181 124.092 119.914 -0.005 0.000 2.735 5 V HA 0.840 4.960 4.120 0.000 0.000 0.310 5 V C -0.075 175.948 176.094 -0.119 0.000 1.061 5 V CA -0.311 61.931 62.300 -0.097 0.000 0.913 5 V CB 1.668 33.356 31.823 -0.225 0.000 1.005 5 V HN 0.947 nan 8.190 nan 0.000 0.428 6 T N 2.380 116.866 114.554 -0.114 0.000 2.648 6 T HA 0.643 4.993 4.350 0.000 0.000 0.304 6 T C -1.591 173.044 174.700 -0.108 0.000 1.312 6 T CA -0.058 61.977 62.100 -0.110 0.000 1.023 6 T CB 1.968 70.823 68.868 -0.021 0.000 1.612 6 T HN 1.080 nan 8.240 nan 0.000 0.487 7 N N 0.059 118.711 118.700 -0.080 0.000 3.547 7 N HA 0.314 5.054 4.740 0.000 0.000 0.347 7 N C -1.227 174.270 175.510 -0.022 0.000 1.533 7 N CA 0.208 53.227 53.050 -0.052 0.000 0.848 7 N CB 0.058 38.492 38.487 -0.088 0.000 2.112 7 N HN 0.656 nan 8.380 nan 0.000 0.527 8 D N -2.572 117.824 120.400 -0.006 0.000 2.516 8 D HA 0.197 4.837 4.640 0.000 0.000 0.241 8 D C -0.520 175.792 176.300 0.020 0.000 1.246 8 D CA 0.046 54.053 54.000 0.012 0.000 0.808 8 D CB -0.085 40.730 40.800 0.024 0.000 1.147 8 D HN 0.388 nan 8.370 nan 0.000 0.527 9 D N 0.923 121.332 120.400 0.015 0.000 2.333 9 D HA 0.320 4.960 4.640 0.000 0.000 0.208 9 D C 1.255 177.583 176.300 0.046 0.000 0.984 9 D CA 1.367 55.390 54.000 0.038 0.000 0.873 9 D CB 0.940 41.767 40.800 0.044 0.000 0.935 9 D HN 0.463 nan 8.370 nan 0.000 0.521 10 G N 0.938 109.744 108.800 0.010 0.000 2.515 10 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 10 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 10 G C 0.205 175.071 174.900 -0.056 0.000 1.274 10 G CA -0.433 44.670 45.100 0.005 0.000 0.874 10 G HN 0.056 nan 8.290 nan 0.000 0.631 11 I N 0.053 120.532 120.570 -0.151 0.000 2.800 11 I HA 0.016 4.186 4.170 0.000 0.000 0.266 11 I C 1.693 177.711 176.117 -0.165 0.000 1.249 11 I CA 1.533 62.670 61.300 -0.272 0.000 1.458 11 I CB -0.341 37.379 38.000 -0.466 0.000 1.093 11 I HN 0.525 nan 8.210 nan 0.000 0.466 12 Y N -1.017 119.392 120.300 0.182 0.000 2.458 12 Y HA 0.335 4.885 4.550 0.000 0.000 0.254 12 Y C 1.701 177.719 175.900 0.196 0.000 1.120 12 Y CA -0.007 58.219 58.100 0.210 0.000 1.282 12 Y CB -0.627 37.915 38.460 0.136 0.000 1.109 12 Y HN 0.022 nan 8.280 nan 0.000 0.526 13 S N 3.201 119.047 115.700 0.243 0.000 2.552 13 S HA 0.011 4.481 4.470 0.000 0.000 0.289 13 S C -1.239 173.461 174.600 0.167 0.000 1.304 13 S CA -1.038 57.255 58.200 0.155 0.000 1.063 13 S CB 0.746 63.978 63.200 0.053 0.000 0.848 13 S HN 0.127 nan 8.310 nan 0.000 0.499 14 P HA 0.115 nan 4.420 nan 0.000 0.236 14 P C 1.319 178.376 177.300 -0.405 0.000 1.177 14 P CA 0.697 63.815 63.100 0.030 0.000 0.773 14 P CB -0.285 31.469 31.700 0.089 0.000 0.878 15 G N 0.775 109.272 108.800 -0.506 0.000 2.448 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 15 G C 1.418 175.999 174.900 -0.531 0.000 1.135 15 G CA 0.208 44.788 45.100 -0.868 0.000 0.784 15 G HN 0.240 nan 8.290 nan 0.000 0.543 16 L N -0.737 120.234 121.223 -0.420 0.000 2.093 16 L HA 0.106 4.446 4.340 0.000 0.000 0.208 16 L C 2.336 178.728 176.870 -0.797 0.000 1.085 16 L CA 1.475 55.960 54.840 -0.592 0.000 0.755 16 L CB -0.393 41.235 42.059 -0.717 0.000 0.904 16 L HN 0.380 nan 8.230 nan 0.000 0.435 17 W N -0.931 120.155 121.300 -0.357 0.000 2.584 17 W HA 0.157 4.817 4.660 0.000 0.000 0.264 17 W C 2.443 178.754 176.519 -0.348 0.000 1.264 17 W CA 0.749 57.870 57.345 -0.373 0.000 1.306 17 W CB -0.493 28.804 29.460 -0.273 0.000 1.110 17 W HN 0.211 nan 8.180 nan 0.000 0.606 18 A N 0.062 122.722 122.820 -0.267 0.000 1.897 18 A HA -0.109 4.211 4.320 0.000 0.000 0.215 18 A C 1.899 179.376 177.584 -0.179 0.000 1.181 18 A CA 1.234 53.155 52.037 -0.193 0.000 0.620 18 A CB -0.860 17.947 19.000 -0.321 0.000 0.821 18 A HN 0.220 nan 8.150 nan 0.000 0.443 19 L N -0.064 120.982 121.223 -0.294 0.000 2.046 19 L HA -0.034 4.306 4.340 0.000 0.000 0.208 19 L C 2.643 179.344 176.870 -0.282 0.000 1.077 19 L CA 2.105 56.756 54.840 -0.316 0.000 0.747 19 L CB -0.844 40.989 42.059 -0.377 0.000 0.896 19 L HN 0.341 nan 8.230 nan 0.000 0.432 20 A N -0.937 121.650 122.820 -0.388 0.000 1.902 20 A HA -0.226 4.094 4.320 0.000 0.000 0.217 20 A C 2.324 179.778 177.584 -0.216 0.000 1.181 20 A CA 1.737 53.489 52.037 -0.474 0.000 0.623 20 A CB -0.685 17.741 19.000 -0.956 0.000 0.818 20 A HN 0.569 nan 8.150 nan 0.000 0.443 21 E N 0.416 120.562 120.200 -0.090 0.000 2.106 21 E HA -0.102 4.248 4.350 0.000 0.000 0.192 21 E C 2.140 178.845 176.600 0.174 0.000 0.984 21 E CA 1.192 57.734 56.400 0.236 0.000 0.806 21 E CB -0.304 29.517 29.700 0.203 0.000 0.750 21 E HN 0.451 nan 8.360 nan 0.000 0.458 22 A N 1.309 124.179 122.820 0.083 0.000 1.933 22 A HA -0.031 4.289 4.320 0.000 0.000 0.218 22 A C 2.429 180.152 177.584 0.233 0.000 1.175 22 A CA 1.898 54.014 52.037 0.131 0.000 0.628 22 A CB -0.622 18.414 19.000 0.060 0.000 0.814 22 A HN 0.368 nan 8.150 nan 0.000 0.444 23 A N 0.566 123.464 122.820 0.131 0.000 1.877 23 A HA -0.108 4.212 4.320 0.000 0.000 0.216 23 A C 2.463 180.221 177.584 0.289 0.000 1.186 23 A CA 2.308 54.453 52.037 0.180 0.000 0.620 23 A CB -1.172 17.848 19.000 0.033 0.000 0.822 23 A HN 1.129 nan 8.150 nan 0.000 0.443 24 S N -0.624 115.218 115.700 0.237 0.000 2.461 24 S HA -0.240 4.230 4.470 0.000 0.000 0.246 24 S C 1.525 176.172 174.600 0.079 0.000 1.007 24 S CA 1.520 59.819 58.200 0.164 0.000 0.976 24 S CB -0.480 62.829 63.200 0.182 0.000 0.763 24 S HN 0.555 nan 8.310 nan 0.000 0.508 25 Q N -0.165 119.681 119.800 0.078 0.000 2.488 25 Q HA 0.199 4.539 4.340 0.000 0.000 0.211 25 Q C 0.465 176.230 176.000 -0.391 0.000 0.967 25 Q CA 0.685 56.376 55.803 -0.187 0.000 0.926 25 Q CB -0.378 28.161 28.738 -0.331 0.000 0.992 25 Q HN 0.817 nan 8.270 nan 0.000 0.506 26 F N -1.510 118.449 119.950 0.015 0.000 2.746 26 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 26 F C 1.152 176.962 175.800 0.016 0.000 1.097 26 F CA 0.156 58.169 58.000 0.021 0.000 1.195 26 F CB 1.120 40.143 39.000 0.038 0.000 1.056 26 F HN -0.019 nan 8.300 nan 0.000 0.562 27 G N -0.087 108.803 108.800 0.150 0.000 2.336 27 G HA2 0.264 4.224 3.960 0.000 0.000 0.286 27 G HA3 0.264 4.224 3.960 0.000 0.000 0.286 27 G C -1.669 173.232 174.900 0.002 0.000 1.269 27 G CA -1.016 44.130 45.100 0.077 0.000 0.873 27 G HN -0.086 nan 8.290 nan 0.000 0.494 28 E N -0.527 119.648 120.200 -0.041 0.000 2.259 28 E HA 0.518 4.868 4.350 0.000 0.000 0.281 28 E C -0.225 176.152 176.600 -0.371 0.000 1.027 28 E CA -0.274 55.993 56.400 -0.223 0.000 0.838 28 E CB 2.052 31.630 29.700 -0.203 0.000 1.066 28 E HN 0.377 nan 8.360 nan 0.000 0.401 29 V N 4.374 124.008 119.914 -0.466 0.000 2.483 29 V HA 0.470 4.590 4.120 0.000 0.000 0.295 29 V C -0.765 174.891 176.094 -0.730 0.000 1.035 29 V CA -0.652 61.436 62.300 -0.353 0.000 0.896 29 V CB 0.608 32.491 31.823 0.099 0.000 0.986 29 V HN 0.508 nan 8.190 nan 0.000 0.447 30 F N 2.541 122.373 119.950 -0.197 0.000 2.551 30 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 30 F C -0.135 175.464 175.800 -0.334 0.000 1.089 30 F CA -0.898 56.750 58.000 -0.587 0.000 0.915 30 F CB 2.116 40.285 39.000 -1.384 0.000 1.186 30 F HN 0.147 nan 8.300 nan 0.000 0.456 31 V N 1.770 121.660 119.914 -0.040 0.000 2.680 31 V HA 0.907 5.027 4.120 0.000 0.000 0.309 31 V C -0.786 175.494 176.094 0.310 0.000 1.052 31 V CA -0.917 61.390 62.300 0.013 0.000 0.908 31 V CB 1.769 33.430 31.823 -0.269 0.000 1.001 31 V HN 0.918 nan 8.190 nan 0.000 0.431 32 A N 3.173 126.109 122.820 0.193 0.000 2.497 32 A HA 0.933 5.253 4.320 0.000 0.000 0.280 32 A C -0.571 177.045 177.584 0.053 0.000 1.065 32 A CA 0.091 52.261 52.037 0.221 0.000 0.781 32 A CB 1.346 20.504 19.000 0.263 0.000 1.289 32 A HN 1.539 nan 8.150 nan 0.000 0.415 33 A N 3.130 125.954 122.820 0.007 0.000 2.515 33 A HA 0.990 5.310 4.320 0.000 0.000 0.296 33 A C -3.225 174.354 177.584 -0.009 0.000 1.094 33 A CA -1.925 50.082 52.037 -0.050 0.000 0.718 33 A CB 1.302 20.206 19.000 -0.160 0.000 1.307 33 A HN 0.446 nan 8.150 nan 0.000 0.408 34 P HA 0.137 nan 4.420 nan 0.000 0.271 34 P C -0.145 177.174 177.300 0.031 0.000 1.216 34 P CA 0.224 63.340 63.100 0.026 0.000 0.771 34 P CB 0.718 32.432 31.700 0.025 0.000 0.864 35 D N 0.969 121.413 120.400 0.074 0.000 2.149 35 D HA -0.092 4.548 4.640 0.000 0.000 0.198 35 D C 0.521 176.885 176.300 0.107 0.000 0.990 35 D CA 1.441 55.500 54.000 0.100 0.000 0.839 35 D CB -0.278 40.609 40.800 0.145 0.000 0.948 35 D HN 0.347 nan 8.370 nan 0.000 0.460 46 T N 0.639 115.245 114.554 0.086 0.000 2.969 46 T HA 0.374 4.724 4.350 0.000 0.000 0.250 46 T C 0.788 175.481 174.700 -0.012 0.000 1.021 46 T CA 0.177 62.295 62.100 0.030 0.000 1.003 46 T CB -0.143 68.737 68.868 0.020 0.000 1.040 46 T HN 0.495 nan 8.240 nan 0.000 0.492 47 I N 1.297 121.878 120.570 0.018 0.000 2.696 47 I HA 0.648 4.818 4.170 0.000 0.000 0.284 47 I C 0.620 176.686 176.117 -0.085 0.000 1.129 47 I CA -1.295 59.998 61.300 -0.011 0.000 1.410 47 I CB 0.337 38.351 38.000 0.024 0.000 1.399 47 I HN 0.130 nan 8.210 nan 0.000 0.579 48 A N 4.756 127.514 122.820 -0.103 0.000 2.561 48 A HA 0.171 4.491 4.320 0.000 0.000 0.251 48 A C -0.244 177.290 177.584 -0.083 0.000 1.062 48 A CA 0.379 52.320 52.037 -0.161 0.000 0.761 48 A CB -0.957 17.989 19.000 -0.090 0.000 0.986 48 A HN 0.989 nan 8.150 nan 0.000 0.510 49 H N 1.184 120.245 119.070 -0.014 0.000 2.768 49 H HA 0.779 5.335 4.556 0.000 0.000 0.371 49 H C -2.776 172.536 175.328 -0.027 0.000 1.151 49 H CA -2.544 53.496 56.048 -0.014 0.000 1.165 49 H CB 0.192 29.951 29.762 -0.005 0.000 1.722 49 H HN 0.459 nan 8.280 nan 0.000 0.543 50 P HA 0.310 nan 4.420 nan 0.000 0.276 50 P C -0.937 176.407 177.300 0.073 0.000 1.230 50 P CA -0.505 62.640 63.100 0.075 0.000 0.776 50 P CB 1.468 33.188 31.700 0.033 0.000 0.888 51 V N 4.263 124.190 119.914 0.023 0.000 2.577 51 V HA 0.322 4.442 4.120 0.000 0.000 0.303 51 V C 0.280 176.326 176.094 -0.080 0.000 1.042 51 V CA -0.843 61.451 62.300 -0.009 0.000 0.872 51 V CB 2.111 33.943 31.823 0.015 0.000 0.998 51 V HN 0.547 nan 8.190 nan 0.000 0.423 52 R N 2.975 123.424 120.500 -0.084 0.000 2.457 52 R HA 0.884 5.224 4.340 0.000 0.000 0.284 52 R C -0.319 175.803 176.300 -0.297 0.000 1.024 52 R CA -0.443 55.534 56.100 -0.205 0.000 1.025 52 R CB 1.751 32.000 30.300 -0.085 0.000 1.063 52 R HN 0.805 nan 8.270 nan 0.000 0.493 53 A N 2.403 124.879 122.820 -0.574 0.000 2.488 53 A HA 0.631 4.951 4.320 0.000 0.000 0.295 53 A C -1.776 175.497 177.584 -0.517 0.000 1.045 53 A CA -0.740 51.060 52.037 -0.395 0.000 0.703 53 A CB 1.154 19.969 19.000 -0.309 0.000 1.271 53 A HN 0.639 nan 8.150 nan 0.000 0.400 54 Y N 1.049 121.499 120.300 0.250 0.000 2.462 54 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 54 Y C -2.544 173.547 175.900 0.318 0.000 0.976 54 Y CA -2.564 55.695 58.100 0.265 0.000 1.044 54 Y CB 1.847 40.403 38.460 0.160 0.000 1.230 54 Y HN 0.436 nan 8.280 nan 0.000 0.455 55 P HA 0.009 nan 4.420 nan 0.000 0.268 55 P C -0.865 176.523 177.300 0.147 0.000 1.205 55 P CA 0.537 63.625 63.100 -0.021 0.000 0.771 55 P CB 0.376 32.045 31.700 -0.052 0.000 0.858 56 H N 4.059 123.135 119.070 0.011 0.000 2.840 56 H HA 0.318 4.874 4.556 0.000 0.000 0.340 56 H C -2.661 172.688 175.328 0.036 0.000 1.004 56 H CA -2.409 53.674 56.048 0.059 0.000 1.288 56 H CB 1.615 31.436 29.762 0.099 0.000 1.607 56 H HN 0.257 nan 8.280 nan 0.000 0.522 57 P HA 0.021 nan 4.420 nan 0.000 0.271 57 P C 0.233 177.589 177.300 0.092 0.000 1.220 57 P CA -0.131 62.992 63.100 0.038 0.000 0.768 57 P CB 1.008 32.659 31.700 -0.082 0.000 0.848 58 S N 4.675 120.324 115.700 -0.085 0.000 2.634 58 S HA 0.280 4.750 4.470 0.000 0.000 0.254 58 S C -1.824 172.495 174.600 -0.469 0.000 1.299 58 S CA -0.915 57.103 58.200 -0.303 0.000 0.974 58 S CB -1.288 61.864 63.200 -0.080 0.000 1.001 58 S HN 0.437 nan 8.310 nan 0.000 0.584 59 P HA 0.093 nan 4.420 nan 0.000 0.267 59 P C 0.698 177.817 177.300 -0.302 0.000 1.200 59 P CA -0.227 62.584 63.100 -0.481 0.000 0.772 59 P CB 0.400 31.849 31.700 -0.419 0.000 0.855 60 L N 1.252 122.277 121.223 -0.331 0.000 2.083 60 L HA -0.096 4.244 4.340 0.000 0.000 0.209 60 L C 0.986 177.520 176.870 -0.561 0.000 1.083 60 L CA 1.322 55.881 54.840 -0.468 0.000 0.752 60 L CB -0.530 41.159 42.059 -0.617 0.000 0.899 60 L HN 0.473 nan 8.230 nan 0.000 0.433 61 H N -0.457 118.585 119.070 -0.046 0.000 2.791 61 H HA 0.722 5.278 4.556 -0.000 0.000 0.272 61 H C -0.543 174.787 175.328 0.003 0.000 1.188 61 H CA 0.085 56.122 56.048 -0.017 0.000 1.436 61 H CB 0.978 30.733 29.762 -0.011 0.000 1.467 61 H HN 0.187 nan 8.280 nan 0.000 0.500 62 A N 3.274 126.156 122.820 0.103 0.000 2.395 62 A HA 0.385 4.705 4.320 0.000 0.000 0.296 62 A C -2.821 174.801 177.584 0.063 0.000 0.983 62 A CA -1.194 50.905 52.037 0.105 0.000 0.581 62 A CB -0.279 18.813 19.000 0.154 0.000 1.426 62 A HN 0.326 nan 8.150 nan 0.000 0.503 63 P HA 0.227 nan 4.420 nan 0.000 0.267 63 P C -0.660 176.508 177.300 -0.221 0.000 1.201 63 P CA 0.149 63.163 63.100 -0.143 0.000 0.775 63 P CB 0.150 31.680 31.700 -0.284 0.000 0.854 64 H N 2.907 121.800 119.070 -0.296 0.000 2.767 64 H HA 0.231 4.787 4.556 -0.000 0.000 0.316 64 H C -0.975 174.134 175.328 -0.365 0.000 1.059 64 H CA 0.073 56.001 56.048 -0.200 0.000 1.461 64 H CB -0.078 29.615 29.762 -0.116 0.000 1.475 64 H HN 0.217 nan 8.280 nan 0.000 0.531 65 F N 6.220 126.144 119.950 -0.043 0.000 2.449 65 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 65 F C -1.927 173.947 175.800 0.123 0.000 1.127 65 F CA -2.206 55.841 58.000 0.078 0.000 0.975 65 F CB 1.779 40.876 39.000 0.162 0.000 1.146 65 F HN 0.461 nan 8.300 nan 0.000 0.444 66 P HA 0.342 nan 4.420 nan 0.000 0.276 66 P C -0.964 176.539 177.300 0.338 0.000 1.253 66 P CA 0.104 63.418 63.100 0.358 0.000 0.766 66 P CB 0.943 32.889 31.700 0.410 0.000 0.845 67 A N 3.383 126.406 122.820 0.339 0.000 2.566 67 A HA 0.822 5.142 4.320 0.000 0.000 0.292 67 A C -1.832 175.892 177.584 0.232 0.000 1.112 67 A CA -0.455 51.811 52.037 0.382 0.000 0.707 67 A CB 1.268 20.474 19.000 0.344 0.000 1.302 67 A HN 0.374 nan 8.150 nan 0.000 0.409 68 Y N -0.016 120.495 120.300 0.351 0.000 2.504 68 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 68 Y C 0.253 176.246 175.900 0.154 0.000 1.023 68 Y CA -0.548 57.694 58.100 0.237 0.000 1.020 68 Y CB 2.082 40.621 38.460 0.133 0.000 1.282 68 Y HN 0.814 nan 8.280 nan 0.000 0.454 69 R N 1.889 122.602 120.500 0.356 0.000 2.460 69 R HA 0.852 5.192 4.340 0.000 0.000 0.303 69 R C -1.371 175.079 176.300 0.250 0.000 0.968 69 R CA -0.973 55.264 56.100 0.228 0.000 0.889 69 R CB 1.975 32.419 30.300 0.241 0.000 1.123 69 R HN 0.444 nan 8.270 nan 0.000 0.455 70 V N 0.685 120.692 119.914 0.155 0.000 2.735 70 V HA 0.501 4.621 4.120 0.000 0.000 0.310 70 V C -0.473 175.684 176.094 0.105 0.000 1.061 70 V CA -1.172 61.192 62.300 0.106 0.000 0.913 70 V CB 2.086 33.929 31.823 0.033 0.000 1.005 70 V HN 0.782 nan 8.190 nan 0.000 0.428 71 R N 3.960 124.524 120.500 0.107 0.000 3.266 71 R HA 0.637 4.977 4.340 0.000 0.000 0.224 71 R C 0.270 176.589 176.300 0.032 0.000 1.525 71 R CA 0.676 56.834 56.100 0.096 0.000 1.364 71 R CB 0.211 30.594 30.300 0.139 0.000 1.276 71 R HN 1.183 nan 8.270 nan 0.000 0.660 72 G N -0.363 108.448 108.800 0.019 0.000 2.490 72 G HA2 0.138 4.098 3.960 0.000 0.000 0.308 72 G HA3 0.138 4.098 3.960 0.000 0.000 0.308 72 G C -0.607 174.289 174.900 -0.008 0.000 1.286 72 G CA -0.490 44.598 45.100 -0.021 0.000 0.825 72 G HN 0.228 nan 8.290 nan 0.000 0.479 73 T N -1.389 113.155 114.554 -0.017 0.000 2.816 73 T HA 0.531 4.881 4.350 0.000 0.000 0.282 73 T C -1.620 173.097 174.700 0.028 0.000 0.993 73 T CA -1.018 61.085 62.100 0.005 0.000 0.994 73 T CB 1.959 70.829 68.868 0.003 0.000 1.025 73 T HN 0.106 nan 8.240 nan 0.000 0.529 74 P HA -0.019 nan 4.420 nan 0.000 0.215 74 P C 1.692 179.023 177.300 0.052 0.000 1.153 74 P CA 1.552 64.673 63.100 0.034 0.000 0.853 74 P CB -0.333 31.384 31.700 0.028 0.000 0.788 75 A N -0.045 122.808 122.820 0.055 0.000 1.940 75 A HA -0.244 4.076 4.320 0.000 0.000 0.219 75 A C 1.978 179.634 177.584 0.120 0.000 1.176 75 A CA 2.117 54.199 52.037 0.075 0.000 0.631 75 A CB -1.440 17.596 19.000 0.060 0.000 0.814 75 A HN 0.111 nan 8.150 nan 0.000 0.446 76 D N -0.403 120.063 120.400 0.109 0.000 2.144 76 D HA -0.126 4.514 4.640 0.000 0.000 0.199 76 D C 2.031 178.381 176.300 0.083 0.000 0.984 76 D CA 1.420 55.492 54.000 0.120 0.000 0.834 76 D CB -0.623 40.232 40.800 0.091 0.000 0.955 76 D HN 0.475 nan 8.370 nan 0.000 0.465 77 C N 0.282 119.623 119.300 0.069 0.000 2.429 77 C HA -0.069 4.391 4.460 0.000 0.000 0.277 77 C C 2.958 178.001 174.990 0.090 0.000 1.262 77 C CA 0.088 59.143 59.018 0.062 0.000 1.733 77 C CB -0.826 26.948 27.740 0.057 0.000 2.010 77 C HN 0.167 nan 8.230 nan 0.000 0.483 78 V N 1.449 121.436 119.914 0.122 0.000 2.287 78 V HA -0.240 3.880 4.120 0.000 0.000 0.248 78 V C 2.711 178.910 176.094 0.174 0.000 1.053 78 V CA 2.343 64.745 62.300 0.170 0.000 1.027 78 V CB -1.287 30.666 31.823 0.216 0.000 0.646 78 V HN 0.611 nan 8.190 nan 0.000 0.447 79 A N -0.250 122.685 122.820 0.191 0.000 1.845 79 A HA -0.139 4.181 4.320 0.000 0.000 0.215 79 A C 2.201 179.768 177.584 -0.029 0.000 1.195 79 A CA 1.629 53.711 52.037 0.075 0.000 0.616 79 A CB -0.629 18.441 19.000 0.117 0.000 0.832 79 A HN 0.383 nan 8.150 nan 0.000 0.443 80 L N -0.449 120.752 121.223 -0.037 0.000 2.042 80 L HA -0.190 4.150 4.340 0.000 0.000 0.210 80 L C 2.753 179.526 176.870 -0.161 0.000 1.076 80 L CA 2.120 56.887 54.840 -0.122 0.000 0.749 80 L CB -1.922 40.044 42.059 -0.156 0.000 0.893 80 L HN 0.523 nan 8.230 nan 0.000 0.432 81 G N -0.165 108.591 108.800 -0.074 0.000 2.480 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 81 G C 1.541 176.430 174.900 -0.019 0.000 1.200 81 G CA 0.338 45.431 45.100 -0.012 0.000 0.782 81 G HN 0.187 nan 8.290 nan 0.000 0.554 82 L N 0.693 121.925 121.223 0.014 0.000 2.089 82 L HA -0.153 4.187 4.340 0.000 0.000 0.213 82 L C 2.423 179.236 176.870 -0.096 0.000 1.079 82 L CA 1.873 56.691 54.840 -0.037 0.000 0.758 82 L CB -1.284 40.714 42.059 -0.101 0.000 0.891 82 L HN 0.475 nan 8.230 nan 0.000 0.433 83 H N -0.666 118.281 119.070 -0.206 0.000 2.333 83 H HA -0.044 4.512 4.556 -0.000 0.000 0.302 83 H C 2.210 177.380 175.328 -0.263 0.000 1.075 83 H CA 1.412 57.328 56.048 -0.221 0.000 1.348 83 H CB 0.302 29.931 29.762 -0.222 0.000 1.393 83 H HN 0.286 nan 8.280 nan 0.000 0.509 84 L N -0.728 120.288 121.223 -0.346 0.000 2.179 84 L HA -0.049 4.291 4.340 0.000 0.000 0.208 84 L C 1.852 178.406 176.870 -0.527 0.000 1.096 84 L CA 0.819 55.333 54.840 -0.542 0.000 0.779 84 L CB -0.266 41.264 42.059 -0.882 0.000 0.922 84 L HN 0.168 nan 8.230 nan 0.000 0.443 85 F N -0.703 119.098 119.950 -0.249 0.000 2.515 85 F HA 0.329 4.856 4.527 -0.000 0.000 0.267 85 F C 1.914 177.457 175.800 -0.428 0.000 0.923 85 F CA -0.219 57.493 58.000 -0.480 0.000 1.107 85 F CB -1.085 37.488 39.000 -0.711 0.000 1.175 85 F HN -0.093 nan 8.300 nan 0.000 0.742 86 G N 2.181 110.946 108.800 -0.059 0.000 3.026 86 G HA2 -0.014 3.946 3.960 0.000 0.000 0.232 86 G HA3 -0.014 3.946 3.960 0.000 0.000 0.232 86 G C -2.276 172.564 174.900 -0.099 0.000 1.241 86 G CA -0.747 44.315 45.100 -0.063 0.000 0.858 86 G HN 0.105 nan 8.290 nan 0.000 0.592 87 P HA -0.015 nan 4.420 nan 0.000 0.263 87 P C -0.464 176.842 177.300 0.010 0.000 1.145 87 P CA 0.302 63.385 63.100 -0.028 0.000 0.755 87 P CB 0.485 32.175 31.700 -0.017 0.000 0.746 88 V N 3.207 123.138 119.914 0.028 0.000 2.888 88 V HA 0.155 4.275 4.120 0.000 0.000 0.309 88 V C 0.648 176.770 176.094 0.045 0.000 1.114 88 V CA -0.344 61.998 62.300 0.070 0.000 0.940 88 V CB 2.236 34.115 31.823 0.094 0.000 1.021 88 V HN 0.496 nan 8.190 nan 0.000 0.426 89 D N 2.303 122.735 120.400 0.054 0.000 2.367 89 D HA 0.219 4.859 4.640 0.000 0.000 0.207 89 D C -0.046 176.248 176.300 -0.010 0.000 1.034 89 D CA 0.552 54.565 54.000 0.023 0.000 0.861 89 D CB 1.574 42.399 40.800 0.043 0.000 0.943 89 D HN 0.225 nan 8.370 nan 0.000 0.515 90 L N 0.225 121.455 121.223 0.011 0.000 2.556 90 L HA 0.377 4.717 4.340 0.000 0.000 0.257 90 L C -1.933 174.948 176.870 0.018 0.000 0.955 90 L CA -0.812 54.014 54.840 -0.023 0.000 0.850 90 L CB 2.563 44.632 42.059 0.017 0.000 1.398 90 L HN -0.338 nan 8.230 nan 0.000 0.412 91 V N 5.327 125.242 119.914 0.002 0.000 2.378 91 V HA 0.538 4.658 4.120 0.000 0.000 0.288 91 V C -0.249 175.881 176.094 0.060 0.000 1.016 91 V CA -0.389 61.938 62.300 0.044 0.000 0.840 91 V CB 1.496 33.353 31.823 0.057 0.000 0.994 91 V HN 0.638 nan 8.190 nan 0.000 0.431 92 L N 3.513 124.771 121.223 0.060 0.000 2.331 92 L HA 0.738 5.078 4.340 0.000 0.000 0.275 92 L C 0.047 176.949 176.870 0.053 0.000 1.022 92 L CA -0.313 54.578 54.840 0.086 0.000 0.812 92 L CB 2.105 44.182 42.059 0.029 0.000 1.257 92 L HN 0.633 nan 8.230 nan 0.000 0.435 93 S N 1.089 116.852 115.700 0.105 0.000 2.776 93 S HA 0.844 5.314 4.470 0.000 0.000 0.284 93 S C -0.462 174.195 174.600 0.095 0.000 1.160 93 S CA 0.204 58.442 58.200 0.063 0.000 1.051 93 S CB 1.111 64.352 63.200 0.067 0.000 1.037 93 S HN 1.053 nan 8.310 nan 0.000 0.485 94 G N 2.047 110.852 108.800 0.009 0.000 2.339 94 G HA2 0.171 4.131 3.960 0.000 0.000 0.275 94 G HA3 0.171 4.131 3.960 0.000 0.000 0.275 94 G C -1.503 173.333 174.900 -0.107 0.000 1.323 94 G CA -0.186 44.928 45.100 0.023 0.000 0.927 94 G HN 1.098 nan 8.290 nan 0.000 0.486 95 V N 1.548 121.400 119.914 -0.104 0.000 2.427 95 V HA 0.339 4.459 4.120 0.000 0.000 0.268 95 V C 0.810 176.965 176.094 0.101 0.000 1.046 95 V CA -0.347 61.999 62.300 0.077 0.000 0.970 95 V CB 0.747 32.696 31.823 0.210 0.000 1.001 95 V HN 0.737 nan 8.190 nan 0.000 0.476 96 N N 4.695 123.465 118.700 0.117 0.000 2.454 96 N HA 0.107 4.847 4.740 0.000 0.000 0.260 96 N C -0.460 175.126 175.510 0.127 0.000 1.218 96 N CA 0.021 53.129 53.050 0.096 0.000 0.904 96 N CB 0.380 38.914 38.487 0.078 0.000 1.065 96 N HN 0.637 nan 8.380 nan 0.000 0.462 97 L N 3.255 124.548 121.223 0.117 0.000 2.361 97 L HA 0.438 4.778 4.340 0.000 0.000 0.278 97 L C 1.108 178.025 176.870 0.079 0.000 1.113 97 L CA -0.043 54.871 54.840 0.123 0.000 0.849 97 L CB 0.042 42.173 42.059 0.120 0.000 1.155 97 L HN 0.859 nan 8.230 nan 0.000 0.452 98 G N 2.101 110.937 108.800 0.061 0.000 2.629 98 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 98 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 98 G C -0.451 174.467 174.900 0.030 0.000 1.232 98 G CA -0.404 44.718 45.100 0.038 0.000 0.803 98 G HN 0.764 nan 8.290 nan 0.000 0.638 99 S N 0.266 115.973 115.700 0.012 0.000 2.693 99 S HA 0.780 5.250 4.470 0.000 0.000 0.276 99 S C 0.115 174.711 174.600 -0.007 0.000 1.192 99 S CA -0.734 57.465 58.200 -0.002 0.000 0.994 99 S CB 1.883 65.073 63.200 -0.017 0.000 1.012 99 S HN 0.842 nan 8.310 nan 0.000 0.550 100 N N 0.783 119.470 118.700 -0.022 0.000 2.725 100 N HA 0.376 5.116 4.740 0.000 0.000 0.248 100 N C -1.121 174.358 175.510 -0.052 0.000 1.402 100 N CA -0.087 52.941 53.050 -0.037 0.000 0.766 100 N CB 0.652 39.126 38.487 -0.021 0.000 1.223 100 N HN 0.534 nan 8.380 nan 0.000 0.515 101 L N -0.828 120.360 121.223 -0.058 0.000 2.693 101 L HA 0.605 4.945 4.340 0.000 0.000 0.253 101 L C 2.057 178.913 176.870 -0.024 0.000 1.155 101 L CA -0.630 54.192 54.840 -0.030 0.000 1.026 101 L CB -0.203 41.856 42.059 0.000 0.000 1.817 101 L HN 0.332 nan 8.230 nan 0.000 0.556 102 G N 0.159 108.994 108.800 0.059 0.000 3.725 102 G HA2 -0.412 3.548 3.960 0.000 0.000 0.331 102 G HA3 -0.412 3.548 3.960 0.000 0.000 0.331 102 G C 1.211 176.209 174.900 0.163 0.000 0.871 102 G CA 1.489 46.675 45.100 0.145 0.000 0.725 102 G HN 0.951 nan 8.290 nan 0.000 1.346 103 H N 0.951 120.123 119.070 0.171 0.000 2.387 103 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 103 H C 2.270 177.652 175.328 0.090 0.000 1.099 103 H CA 1.870 58.016 56.048 0.163 0.000 1.315 103 H CB -0.930 28.888 29.762 0.093 0.000 1.380 103 H HN 0.719 nan 8.280 nan 0.000 0.513 104 E N 1.151 120.989 120.200 -0.605 0.000 2.187 104 E HA -0.151 4.199 4.350 0.000 0.000 0.199 104 E C 2.461 178.934 176.600 -0.211 0.000 1.004 104 E CA 1.291 57.456 56.400 -0.392 0.000 0.813 104 E CB -0.262 29.247 29.700 -0.318 0.000 0.736 104 E HN 0.515 nan 8.360 nan 0.000 0.468 105 I N 0.102 120.611 120.570 -0.103 0.000 2.236 105 I HA -0.306 3.864 4.170 0.000 0.000 0.249 105 I C 1.981 178.038 176.117 -0.099 0.000 1.102 105 I CA 1.430 62.676 61.300 -0.090 0.000 1.365 105 I CB -0.462 37.472 38.000 -0.110 0.000 1.051 105 I HN 0.233 nan 8.210 nan 0.000 0.420 106 W N 1.029 122.139 121.300 -0.317 0.000 2.322 106 W HA -0.204 4.456 4.660 -0.000 0.000 0.326 106 W C 2.148 178.548 176.519 -0.198 0.000 1.224 106 W CA 1.381 58.565 57.345 -0.268 0.000 1.257 106 W CB -1.286 27.986 29.460 -0.313 0.000 1.174 106 W HN 0.328 nan 8.180 nan 0.000 0.460 107 H N -1.467 117.763 119.070 0.267 0.000 2.820 107 H HA 0.428 4.984 4.556 0.000 0.000 0.291 107 H C -0.195 175.178 175.328 0.075 0.000 1.412 107 H CA -0.182 55.948 56.048 0.136 0.000 1.176 107 H CB -0.482 29.340 29.762 0.100 0.000 1.467 107 H HN -0.190 nan 8.280 nan 0.000 0.517 108 S N -0.040 115.725 115.700 0.107 0.000 2.449 108 S HA 0.454 4.924 4.470 0.000 0.000 0.310 108 S C 1.476 176.109 174.600 0.055 0.000 1.096 108 S CA -0.340 57.902 58.200 0.070 0.000 1.095 108 S CB 1.234 64.446 63.200 0.020 0.000 1.007 108 S HN 0.573 nan 8.310 nan 0.000 0.474 109 G N 3.010 111.843 108.800 0.055 0.000 2.430 109 G HA2 -0.061 3.899 3.960 0.000 0.000 0.216 109 G HA3 -0.061 3.899 3.960 0.000 0.000 0.216 109 G C 1.152 176.071 174.900 0.033 0.000 1.146 109 G CA 1.110 46.236 45.100 0.043 0.000 0.793 109 G HN 0.718 nan 8.290 nan 0.000 0.537 110 T N 1.263 115.837 114.554 0.034 0.000 2.643 110 T HA -0.148 4.202 4.350 0.000 0.000 0.264 110 T C 2.500 177.217 174.700 0.028 0.000 1.045 110 T CA 1.383 63.504 62.100 0.034 0.000 1.155 110 T CB -0.553 68.340 68.868 0.042 0.000 0.863 110 T HN 0.013 nan 8.240 nan 0.000 0.420 111 V N 1.958 121.881 119.914 0.015 0.000 2.324 111 V HA -0.260 3.860 4.120 0.000 0.000 0.250 111 V C 2.912 179.003 176.094 -0.006 0.000 1.060 111 V CA 1.826 64.124 62.300 -0.003 0.000 1.042 111 V CB -1.395 30.408 31.823 -0.034 0.000 0.650 111 V HN 0.590 nan 8.190 nan 0.000 0.450 112 A N 0.073 122.892 122.820 -0.002 0.000 1.869 112 A HA -0.287 4.033 4.320 0.000 0.000 0.218 112 A C 2.469 180.050 177.584 -0.005 0.000 1.203 112 A CA 2.871 54.904 52.037 -0.007 0.000 0.638 112 A CB -1.123 17.884 19.000 0.012 0.000 0.831 112 A HN 0.665 nan 8.150 nan 0.000 0.450 113 A N -0.522 122.306 122.820 0.014 0.000 1.908 113 A HA 0.097 4.417 4.320 0.000 0.000 0.218 113 A C 2.539 180.139 177.584 0.027 0.000 1.181 113 A CA 2.534 54.586 52.037 0.025 0.000 0.627 113 A CB -1.129 17.892 19.000 0.035 0.000 0.818 113 A HN 1.214 nan 8.150 nan 0.000 0.445 114 A N -0.203 122.637 122.820 0.033 0.000 1.845 114 A HA -0.202 4.118 4.320 0.000 0.000 0.215 114 A C 2.127 179.731 177.584 0.033 0.000 1.195 114 A CA 2.142 54.207 52.037 0.046 0.000 0.616 114 A CB -0.617 18.420 19.000 0.062 0.000 0.832 114 A HN 0.556 nan 8.150 nan 0.000 0.443 115 K N -0.963 119.439 120.400 0.002 0.000 2.089 115 K HA -0.326 3.994 4.320 0.000 0.000 0.210 115 K C 2.258 178.813 176.600 -0.074 0.000 1.048 115 K CA 2.151 58.416 56.287 -0.037 0.000 0.926 115 K CB -0.152 32.299 32.500 -0.082 0.000 0.714 115 K HN 0.463 nan 8.250 nan 0.000 0.448 116 Q N -0.064 119.672 119.800 -0.107 0.000 2.119 116 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 116 Q C 1.827 177.644 176.000 -0.304 0.000 0.972 116 Q CA 2.013 57.657 55.803 -0.265 0.000 0.847 116 Q CB -0.616 28.018 28.738 -0.173 0.000 0.903 116 Q HN 0.441 nan 8.270 nan 0.000 0.433 117 G N -0.666 108.110 108.800 -0.039 0.000 2.446 117 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 117 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 117 G C 1.339 176.275 174.900 0.059 0.000 1.168 117 G CA 0.905 46.051 45.100 0.077 0.000 0.771 117 G HN 0.514 nan 8.290 nan 0.000 0.551 118 Y N 0.914 121.155 120.300 -0.099 0.000 2.097 118 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 118 Y C 2.712 178.552 175.900 -0.101 0.000 1.152 118 Y CA 1.274 59.316 58.100 -0.096 0.000 1.136 118 Y CB -0.177 38.224 38.460 -0.098 0.000 0.975 118 Y HN 0.085 nan 8.280 nan 0.000 0.498 119 L N -0.649 120.623 121.223 0.082 0.000 2.450 119 L HA -0.267 4.073 4.340 0.000 0.000 0.225 119 L C 1.513 178.372 176.870 -0.019 0.000 1.145 119 L CA 1.165 55.971 54.840 -0.056 0.000 0.801 119 L CB -0.534 41.359 42.059 -0.276 0.000 0.924 119 L HN 0.312 nan 8.230 nan 0.000 0.447 120 F N -1.502 118.487 119.950 0.065 0.000 2.727 120 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 120 F C 1.807 177.602 175.800 -0.007 0.000 1.097 120 F CA 0.148 58.161 58.000 0.021 0.000 1.330 120 F CB 0.680 39.685 39.000 0.009 0.000 1.084 120 F HN 0.180 nan 8.300 nan 0.000 0.578 121 G N 0.895 109.776 108.800 0.135 0.000 3.349 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.202 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.202 121 G C 0.274 175.095 174.900 -0.130 0.000 1.588 121 G CA -0.343 44.761 45.100 0.006 0.000 1.198 121 G HN 0.025 nan 8.290 nan 0.000 0.588 122 L N 2.178 123.362 121.223 -0.064 0.000 2.613 122 L HA 0.237 4.577 4.340 0.000 0.000 0.304 122 L C 0.932 177.618 176.870 -0.306 0.000 1.266 122 L CA 0.614 55.377 54.840 -0.129 0.000 0.868 122 L CB -0.056 41.986 42.059 -0.028 0.000 1.111 122 L HN 0.433 nan 8.230 nan 0.000 0.515 123 S N 1.020 116.482 115.700 -0.397 0.000 2.601 123 S HA 0.711 5.181 4.470 0.000 0.000 0.271 123 S C 0.129 174.368 174.600 -0.602 0.000 1.305 123 S CA -0.415 57.339 58.200 -0.745 0.000 1.022 123 S CB 1.684 64.294 63.200 -0.983 0.000 0.940 123 S HN 0.784 nan 8.310 nan 0.000 0.525 124 A N 0.640 123.069 122.820 -0.652 0.000 2.604 124 A HA 0.848 5.168 4.320 0.000 0.000 0.295 124 A C -1.187 176.429 177.584 0.054 0.000 1.067 124 A CA -0.526 51.392 52.037 -0.199 0.000 0.683 124 A CB 1.109 20.077 19.000 -0.053 0.000 1.281 124 A HN 1.243 nan 8.150 nan 0.000 0.407 125 A N -0.077 122.855 122.820 0.187 0.000 2.539 125 A HA 0.982 5.302 4.320 0.000 0.000 0.296 125 A C -0.390 177.318 177.584 0.208 0.000 1.073 125 A CA -0.014 52.170 52.037 0.246 0.000 0.700 125 A CB 1.477 20.688 19.000 0.352 0.000 1.296 125 A HN 2.554 nan 8.150 nan 0.000 0.405 126 A N 0.693 123.569 122.820 0.093 0.000 2.343 126 A HA 0.821 5.141 4.320 0.000 0.000 0.316 126 A C -1.408 176.187 177.584 0.018 0.000 1.104 126 A CA -0.329 51.780 52.037 0.120 0.000 0.768 126 A CB 0.437 19.469 19.000 0.053 0.000 1.213 126 A HN 0.718 nan 8.150 nan 0.000 0.456 127 F N 1.274 121.238 119.950 0.023 0.000 2.458 127 F HA 0.662 5.189 4.527 0.000 0.000 0.336 127 F C 0.612 176.430 175.800 0.029 0.000 1.114 127 F CA -0.062 57.954 58.000 0.028 0.000 0.987 127 F CB 2.533 41.560 39.000 0.045 0.000 1.130 127 F HN 0.499 nan 8.300 nan 0.000 0.458 128 S N 1.491 117.284 115.700 0.155 0.000 2.595 128 S HA 0.787 5.257 4.470 0.000 0.000 0.281 128 S C -1.405 173.249 174.600 0.089 0.000 1.117 128 S CA -0.889 57.376 58.200 0.108 0.000 0.873 128 S CB 2.392 65.617 63.200 0.042 0.000 1.108 128 S HN 0.521 nan 8.310 nan 0.000 0.477 129 V N 2.625 122.585 119.914 0.078 0.000 2.733 129 V HA 0.624 4.744 4.120 0.000 0.000 0.306 129 V C -2.728 173.367 176.094 0.002 0.000 1.084 129 V CA -2.463 59.854 62.300 0.028 0.000 0.905 129 V CB 2.291 34.133 31.823 0.031 0.000 1.010 129 V HN 0.749 nan 8.190 nan 0.000 0.424 130 P HA 0.113 nan 4.420 nan 0.000 0.264 130 P C -0.238 177.045 177.300 -0.028 0.000 1.193 130 P CA 0.363 63.443 63.100 -0.032 0.000 0.763 130 P CB 1.406 33.072 31.700 -0.057 0.000 0.810 131 L N 3.398 124.615 121.223 -0.009 0.000 2.638 131 L HA 0.327 4.667 4.340 0.000 0.000 0.205 131 L C -0.006 176.860 176.870 -0.008 0.000 1.696 131 L CA -0.487 54.352 54.840 -0.003 0.000 3.037 131 L CB -0.074 41.998 42.059 0.022 0.000 2.844 131 L HN 0.327 nan 8.230 nan 0.000 0.836 132 N N 1.120 119.822 118.700 0.004 0.000 2.585 132 N HA -0.180 4.560 4.740 0.000 0.000 0.304 132 N C 0.134 175.640 175.510 -0.008 0.000 1.325 132 N CA 1.080 54.131 53.050 0.002 0.000 0.678 132 N CB -0.845 37.644 38.487 0.004 0.000 1.015 132 N HN 0.987 nan 8.380 nan 0.000 0.518 133 G N 1.462 110.259 108.800 -0.006 0.000 2.130 133 G HA2 -0.208 3.752 3.960 0.000 0.000 0.222 133 G HA3 -0.208 3.752 3.960 0.000 0.000 0.222 133 G C -1.048 173.845 174.900 -0.013 0.000 1.694 133 G CA 0.137 45.230 45.100 -0.012 0.000 1.432 133 G HN 0.721 nan 8.290 nan 0.000 0.476 134 E N 1.909 122.096 120.200 -0.022 0.000 2.191 134 E HA 0.564 4.914 4.350 0.000 0.000 0.278 134 E C 0.576 177.156 176.600 -0.033 0.000 0.972 134 E CA -0.354 56.031 56.400 -0.025 0.000 0.804 134 E CB 1.940 31.620 29.700 -0.034 0.000 1.110 134 E HN 1.440 nan 8.360 nan 0.000 0.394 135 V N -0.061 119.838 119.914 -0.025 0.000 2.924 135 V HA 0.377 4.497 4.120 0.000 0.000 0.305 135 V C -1.848 174.188 176.094 -0.097 0.000 1.073 135 V CA -1.524 60.757 62.300 -0.031 0.000 1.098 135 V CB -0.026 31.803 31.823 0.010 0.000 1.000 135 V HN 0.672 nan 8.190 nan 0.000 0.484 136 P HA 0.218 nan 4.420 nan 0.000 0.275 136 P C -1.068 175.974 177.300 -0.429 0.000 1.228 136 P CA 0.015 62.882 63.100 -0.388 0.000 0.786 136 P CB 0.903 32.207 31.700 -0.660 0.000 0.927 137 D N 1.866 122.069 120.400 -0.328 0.000 2.485 137 D HA 0.144 4.784 4.640 0.000 0.000 0.221 137 D C 0.430 176.623 176.300 -0.178 0.000 1.112 137 D CA -0.637 53.263 54.000 -0.168 0.000 0.911 137 D CB -0.381 40.383 40.800 -0.060 0.000 1.019 137 D HN 0.057 nan 8.370 nan 0.000 0.516 138 F N 2.119 122.107 119.950 0.064 0.000 2.408 138 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 138 F C 2.355 178.202 175.800 0.078 0.000 1.090 138 F CA 0.798 58.841 58.000 0.072 0.000 1.427 138 F CB -0.275 38.765 39.000 0.067 0.000 1.070 138 F HN 0.507 nan 8.300 nan 0.000 0.549 139 A N -0.199 122.736 122.820 0.192 0.000 1.935 139 A HA 0.130 4.450 4.320 0.000 0.000 0.214 139 A C 2.530 180.186 177.584 0.120 0.000 1.178 139 A CA 1.274 53.398 52.037 0.145 0.000 0.640 139 A CB -1.273 17.792 19.000 0.109 0.000 0.825 139 A HN 0.347 nan 8.150 nan 0.000 0.447 140 G N -0.766 108.093 108.800 0.099 0.000 2.572 140 G HA2 0.073 4.033 3.960 0.000 0.000 0.216 140 G HA3 0.073 4.033 3.960 0.000 0.000 0.216 140 G C 1.347 176.354 174.900 0.178 0.000 1.133 140 G CA 0.597 45.762 45.100 0.108 0.000 0.791 140 G HN 0.402 nan 8.290 nan 0.000 0.538 141 L N -0.580 120.746 121.223 0.171 0.000 2.477 141 L HA 0.240 4.580 4.340 0.000 0.000 0.220 141 L C 2.678 179.726 176.870 0.297 0.000 1.106 141 L CA -0.083 54.912 54.840 0.258 0.000 0.851 141 L CB -0.112 42.032 42.059 0.142 0.000 0.994 141 L HN 0.156 nan 8.230 nan 0.000 0.462 142 R N 1.285 121.920 120.500 0.224 0.000 2.112 142 R HA -0.210 4.130 4.340 0.000 0.000 0.242 142 R C -0.581 175.812 176.300 0.154 0.000 1.137 142 R CA 2.132 58.341 56.100 0.182 0.000 0.944 142 R CB -1.130 29.253 30.300 0.138 0.000 0.857 142 R HN 0.163 nan 8.270 nan 0.000 0.435 143 P HA -0.162 nan 4.420 nan 0.000 0.220 143 P C 0.061 177.311 177.300 -0.083 0.000 1.144 143 P CA 1.382 64.452 63.100 -0.050 0.000 0.800 143 P CB -0.115 31.486 31.700 -0.166 0.000 0.772 144 W N -1.660 119.707 121.300 0.112 0.000 2.704 144 W HA 0.177 4.837 4.660 -0.000 0.000 0.266 144 W C 2.005 178.636 176.519 0.185 0.000 1.266 144 W CA -0.003 57.426 57.345 0.140 0.000 1.377 144 W CB -0.577 28.963 29.460 0.134 0.000 1.082 144 W HN -0.161 nan 8.180 nan 0.000 0.608 145 L N -0.166 121.287 121.223 0.384 0.000 2.072 145 L HA -0.165 4.175 4.340 0.000 0.000 0.205 145 L C 2.217 179.236 176.870 0.247 0.000 1.079 145 L CA 0.982 55.997 54.840 0.291 0.000 0.752 145 L CB -0.838 41.291 42.059 0.117 0.000 0.906 145 L HN 0.012 nan 8.230 nan 0.000 0.436 146 L N -0.812 120.551 121.223 0.234 0.000 2.017 146 L HA -0.193 4.147 4.340 0.000 0.000 0.208 146 L C 2.897 179.925 176.870 0.263 0.000 1.073 146 L CA 0.930 55.948 54.840 0.297 0.000 0.745 146 L CB -0.630 41.541 42.059 0.185 0.000 0.894 146 L HN 0.270 nan 8.230 nan 0.000 0.432 147 R N 0.173 120.766 120.500 0.156 0.000 2.083 147 R HA -0.134 4.206 4.340 0.000 0.000 0.237 147 R C 2.209 178.569 176.300 0.100 0.000 1.137 147 R CA 2.111 58.258 56.100 0.079 0.000 0.951 147 R CB -0.873 29.427 30.300 -0.001 0.000 0.851 147 R HN 0.296 nan 8.270 nan 0.000 0.434 148 T N 1.725 116.425 114.554 0.243 0.000 2.708 148 T HA -0.069 4.281 4.350 0.000 0.000 0.266 148 T C 1.968 176.764 174.700 0.160 0.000 1.037 148 T CA 1.208 63.465 62.100 0.263 0.000 1.146 148 T CB -0.148 69.009 68.868 0.482 0.000 0.865 148 T HN 0.166 nan 8.240 nan 0.000 0.435 149 L N 0.607 121.918 121.223 0.146 0.000 2.131 149 L HA -0.108 4.232 4.340 0.000 0.000 0.210 149 L C 2.654 179.404 176.870 -0.200 0.000 1.092 149 L CA 1.328 56.108 54.840 -0.099 0.000 0.759 149 L CB -0.510 41.280 42.059 -0.447 0.000 0.903 149 L HN 0.333 nan 8.230 nan 0.000 0.435 150 E N -0.546 119.648 120.200 -0.010 0.000 2.058 150 E HA -0.198 4.152 4.350 0.000 0.000 0.194 150 E C 2.091 178.694 176.600 0.004 0.000 0.997 150 E CA 1.908 58.364 56.400 0.093 0.000 0.801 150 E CB -0.130 29.661 29.700 0.152 0.000 0.746 150 E HN 0.447 nan 8.360 nan 0.000 0.450 151 T N 1.386 115.910 114.554 -0.050 0.000 2.746 151 T HA -0.112 4.238 4.350 0.000 0.000 0.267 151 T C 1.938 176.639 174.700 0.002 0.000 1.039 151 T CA 0.844 62.911 62.100 -0.056 0.000 1.142 151 T CB -0.192 68.547 68.868 -0.216 0.000 0.866 151 T HN 0.079 nan 8.240 nan 0.000 0.444 152 L N 0.494 121.694 121.223 -0.039 0.000 2.141 152 L HA 0.056 4.396 4.340 0.000 0.000 0.209 152 L C 2.167 178.903 176.870 -0.224 0.000 1.094 152 L CA 0.854 55.578 54.840 -0.193 0.000 0.763 152 L CB -0.559 41.401 42.059 -0.164 0.000 0.908 152 L HN 0.248 nan 8.230 nan 0.000 0.437 153 L N -0.503 120.681 121.223 -0.065 0.000 2.622 153 L HA -0.083 4.257 4.340 0.000 0.000 0.233 153 L C 2.274 179.163 176.870 0.032 0.000 1.156 153 L CA 0.557 55.411 54.840 0.022 0.000 0.866 153 L CB -0.332 41.734 42.059 0.012 0.000 0.980 153 L HN 0.257 nan 8.230 nan 0.000 0.448 154 R N -0.774 119.721 120.500 -0.008 0.000 2.206 154 R HA 0.199 4.539 4.340 0.000 0.000 0.198 154 R C 0.573 176.863 176.300 -0.017 0.000 0.986 154 R CA -0.139 55.963 56.100 0.004 0.000 1.029 154 R CB 0.271 30.574 30.300 0.005 0.000 0.966 154 R HN 0.197 nan 8.270 nan 0.000 0.487 155 L N 2.996 124.171 121.223 -0.080 0.000 2.483 155 L HA 0.004 4.344 4.340 0.000 0.000 0.276 155 L C 0.476 177.363 176.870 0.028 0.000 1.213 155 L CA 0.062 54.842 54.840 -0.100 0.000 0.843 155 L CB 0.242 42.124 42.059 -0.295 0.000 1.107 155 L HN 0.242 nan 8.230 nan 0.000 0.487 156 E N 2.888 123.115 120.200 0.045 0.000 2.344 156 E HA 0.227 4.577 4.350 0.000 0.000 0.270 156 E C -0.861 175.841 176.600 0.171 0.000 1.021 156 E CA -0.615 55.838 56.400 0.087 0.000 0.887 156 E CB 0.497 30.224 29.700 0.045 0.000 0.997 156 E HN 0.448 nan 8.360 nan 0.000 0.429 157 R N 3.299 123.891 120.500 0.155 0.000 2.410 157 R HA 0.309 4.649 4.340 0.000 0.000 0.288 157 R C -1.751 174.555 176.300 0.009 0.000 1.051 157 R CA -1.603 54.565 56.100 0.113 0.000 1.021 157 R CB 0.116 30.465 30.300 0.082 0.000 1.032 157 R HN 0.575 nan 8.270 nan 0.000 0.481 158 P HA 0.232 nan 4.420 nan 0.000 0.276 158 P C -1.037 176.187 177.300 -0.127 0.000 1.244 158 P CA -0.257 62.688 63.100 -0.258 0.000 0.801 158 P CB 0.600 32.009 31.700 -0.486 0.000 1.006 159 F N -0.456 119.388 119.950 -0.177 0.000 2.715 159 F HA 0.719 5.246 4.527 -0.000 0.000 0.318 159 F C -2.001 173.875 175.800 0.126 0.000 1.141 159 F CA -1.577 56.439 58.000 0.026 0.000 0.950 159 F CB 1.076 40.114 39.000 0.062 0.000 1.374 159 F HN 0.183 nan 8.300 nan 0.000 0.477 160 L N 2.539 124.130 121.223 0.614 0.000 2.611 160 L HA 0.740 5.080 4.340 0.000 0.000 0.263 160 L C -1.885 175.217 176.870 0.387 0.000 0.969 160 L CA -0.448 54.674 54.840 0.469 0.000 0.894 160 L CB 1.425 43.766 42.059 0.470 0.000 1.229 160 L HN 0.654 nan 8.230 nan 0.000 0.416 161 V N 3.376 123.515 119.914 0.375 0.000 2.864 161 V HA 0.611 4.731 4.120 0.000 0.000 0.314 161 V C -0.520 175.608 176.094 0.058 0.000 1.073 161 V CA -0.806 61.628 62.300 0.222 0.000 0.956 161 V CB 2.295 34.258 31.823 0.234 0.000 1.023 161 V HN 0.762 nan 8.190 nan 0.000 0.435 162 N N 1.578 120.269 118.700 -0.015 0.000 2.446 162 N HA 0.606 5.346 4.740 0.000 0.000 0.265 162 N C -1.255 174.136 175.510 -0.200 0.000 0.975 162 N CA -0.207 52.788 53.050 -0.093 0.000 0.928 162 N CB 1.619 40.069 38.487 -0.063 0.000 1.160 162 N HN 0.454 nan 8.380 nan 0.000 0.495 163 V N 3.218 122.940 119.914 -0.321 0.000 2.495 163 V HA 0.503 4.623 4.120 0.000 0.000 0.298 163 V C -0.517 175.415 176.094 -0.270 0.000 1.031 163 V CA -0.867 61.179 62.300 -0.423 0.000 0.871 163 V CB 1.545 32.868 31.823 -0.833 0.000 0.988 163 V HN 0.676 nan 8.190 nan 0.000 0.432 164 N N 3.556 122.123 118.700 -0.221 0.000 2.399 164 N HA 0.719 5.459 4.740 0.000 0.000 0.284 164 N C -1.465 173.957 175.510 -0.147 0.000 1.025 164 N CA -0.440 52.528 53.050 -0.136 0.000 0.885 164 N CB 1.776 40.191 38.487 -0.120 0.000 1.339 164 N HN 0.491 nan 8.380 nan 0.000 0.487 165 L N 3.795 124.967 121.223 -0.084 0.000 2.296 165 L HA 0.614 4.954 4.340 0.000 0.000 0.286 165 L C -1.966 174.813 176.870 -0.152 0.000 1.023 165 L CA -1.726 53.042 54.840 -0.120 0.000 0.812 165 L CB 1.062 43.112 42.059 -0.014 0.000 1.223 165 L HN 0.401 nan 8.230 nan 0.000 0.421 166 P HA 0.136 nan 4.420 nan 0.000 0.274 166 P C 0.890 178.071 177.300 -0.198 0.000 1.260 166 P CA -0.421 62.552 63.100 -0.211 0.000 0.793 166 P CB 1.173 32.714 31.700 -0.265 0.000 1.048 167 L N -0.350 120.772 121.223 -0.168 0.000 2.017 167 L HA -0.099 4.241 4.340 0.000 0.000 0.208 167 L C 1.442 178.225 176.870 -0.145 0.000 1.073 167 L CA 1.772 56.521 54.840 -0.151 0.000 0.745 167 L CB -0.403 41.581 42.059 -0.125 0.000 0.894 167 L HN 0.324 nan 8.230 nan 0.000 0.432 168 R N -0.320 120.091 120.500 -0.149 0.000 2.402 168 R HA 0.293 4.633 4.340 0.000 0.000 0.290 168 R C -2.381 173.803 176.300 -0.192 0.000 1.321 168 R CA -1.705 54.327 56.100 -0.113 0.000 1.283 168 R CB 0.760 31.022 30.300 -0.064 0.000 1.111 168 R HN -0.006 nan 8.270 nan 0.000 0.578 169 P HA -0.034 nan 4.420 nan 0.000 0.268 169 P C -0.204 176.885 177.300 -0.351 0.000 1.208 169 P CA -0.051 62.612 63.100 -0.729 0.000 0.777 169 P CB 0.632 31.228 31.700 -1.841 0.000 0.875 170 K N 0.263 120.508 120.400 -0.258 0.000 2.684 170 K HA 0.546 4.866 4.320 0.000 0.000 0.189 170 K C 0.081 176.897 176.600 0.359 0.000 1.154 170 K CA -0.570 55.829 56.287 0.188 0.000 1.109 170 K CB 0.147 32.715 32.500 0.112 0.000 0.826 170 K HN 0.579 nan 8.250 nan 0.000 0.501 171 G N 0.530 109.460 108.800 0.217 0.000 2.317 171 G HA2 0.334 4.294 3.960 0.000 0.000 0.293 171 G HA3 0.334 4.294 3.960 0.000 0.000 0.293 171 G C -2.324 172.733 174.900 0.261 0.000 1.287 171 G CA -0.851 44.482 45.100 0.388 0.000 0.850 171 G HN 0.100 nan 8.290 nan 0.000 0.515 172 F N -0.845 119.147 119.950 0.071 0.000 2.650 172 F HA 0.933 5.460 4.527 -0.000 0.000 0.320 172 F C -1.291 174.456 175.800 -0.087 0.000 1.091 172 F CA -1.033 56.976 58.000 0.014 0.000 0.962 172 F CB 2.080 41.132 39.000 0.086 0.000 1.363 172 F HN 0.575 nan 8.300 nan 0.000 0.482 173 L N 2.385 123.234 121.223 -0.623 0.000 2.830 173 L HA 0.122 4.462 4.340 0.000 0.000 0.259 173 L C -2.034 174.584 176.870 -0.420 0.000 0.926 173 L CA -0.346 54.344 54.840 -0.250 0.000 0.993 173 L CB 1.704 43.718 42.059 -0.075 0.000 1.589 173 L HN 0.718 nan 8.230 nan 0.000 0.460 174 W N 3.664 124.948 121.300 -0.027 0.000 2.433 174 W HA 0.387 5.047 4.660 0.000 0.000 0.331 174 W C 0.965 177.475 176.519 -0.014 0.000 1.110 174 W CA -0.111 57.224 57.345 -0.017 0.000 1.450 174 W CB 1.358 30.868 29.460 0.084 0.000 1.348 174 W HN 0.417 nan 8.180 nan 0.000 0.415 175 T N 0.867 115.506 114.554 0.141 0.000 2.884 175 T HA 0.727 5.077 4.350 0.000 0.000 0.277 175 T C 0.045 174.822 174.700 0.128 0.000 0.976 175 T CA -1.044 61.131 62.100 0.125 0.000 0.956 175 T CB 1.496 70.409 68.868 0.074 0.000 1.113 175 T HN 0.498 nan 8.240 nan 0.000 0.554 176 R N -0.066 120.490 120.500 0.093 0.000 2.854 176 R HA 0.488 4.828 4.340 0.000 0.000 0.271 176 R C -0.468 175.869 176.300 0.062 0.000 0.996 176 R CA -1.053 55.090 56.100 0.071 0.000 0.961 176 R CB 1.293 31.624 30.300 0.053 0.000 1.182 176 R HN 0.777 nan 8.270 nan 0.000 0.479 177 Q N 1.464 121.294 119.800 0.051 0.000 2.300 177 Q HA -0.003 4.337 4.340 0.000 0.000 0.280 177 Q C -0.588 175.459 176.000 0.078 0.000 1.033 177 Q CA 0.179 56.017 55.803 0.059 0.000 0.903 177 Q CB 0.830 29.598 28.738 0.051 0.000 1.195 177 Q HN 0.646 nan 8.270 nan 0.000 0.386 178 S N 4.259 120.017 115.700 0.096 0.000 2.416 178 S HA 0.257 4.727 4.470 0.000 0.000 0.302 178 S C -0.524 174.156 174.600 0.134 0.000 1.120 178 S CA -0.785 57.479 58.200 0.107 0.000 1.067 178 S CB -0.090 63.183 63.200 0.121 0.000 1.057 178 S HN 0.445 nan 8.310 nan 0.000 0.518 179 V N 6.856 126.836 119.914 0.112 0.000 2.481 179 V HA 0.643 4.763 4.120 0.000 0.000 0.286 179 V C 0.463 176.609 176.094 0.087 0.000 1.042 179 V CA -0.577 61.802 62.300 0.132 0.000 0.928 179 V CB 1.277 33.169 31.823 0.115 0.000 0.986 179 V HN 0.833 nan 8.190 nan 0.000 0.462 180 R N 1.852 122.411 120.500 0.098 0.000 2.710 180 R HA 0.739 5.079 4.340 0.000 0.000 0.270 180 R C -1.039 175.248 176.300 -0.022 0.000 1.021 180 R CA -0.733 55.349 56.100 -0.029 0.000 0.889 180 R CB 2.260 32.449 30.300 -0.184 0.000 1.243 180 R HN 0.778 nan 8.270 nan 0.000 0.464 181 A N 1.584 124.347 122.820 -0.094 0.000 2.310 181 A HA 0.653 4.973 4.320 0.000 0.000 0.299 181 A C -1.297 176.208 177.584 -0.132 0.000 1.147 181 A CA -0.104 51.925 52.037 -0.014 0.000 0.818 181 A CB 0.373 19.367 19.000 -0.010 0.000 1.096 181 A HN 0.561 nan 8.150 nan 0.000 0.495 182 Y N -0.351 119.951 120.300 0.003 0.000 2.630 182 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 182 Y C 0.311 176.228 175.900 0.028 0.000 1.051 182 Y CA -0.577 57.528 58.100 0.009 0.000 1.121 182 Y CB 1.853 40.311 38.460 -0.002 0.000 1.299 182 Y HN 0.743 nan 8.280 nan 0.000 0.498 183 E N 0.010 120.349 120.200 0.231 0.000 2.199 183 E HA 0.423 4.773 4.350 0.000 0.000 0.265 183 E C -0.386 176.342 176.600 0.213 0.000 0.882 183 E CA -0.784 55.711 56.400 0.158 0.000 0.759 183 E CB 1.221 30.980 29.700 0.098 0.000 1.148 183 E HN 0.901 nan 8.360 nan 0.000 0.412 184 G N 3.788 112.692 108.800 0.174 0.000 2.924 184 G HA2 0.137 4.097 3.960 0.000 0.000 0.273 184 G HA3 0.137 4.097 3.960 0.000 0.000 0.273 184 G C 0.176 175.206 174.900 0.216 0.000 0.734 184 G CA -0.333 44.896 45.100 0.216 0.000 2.065 184 G HN 0.343 nan 8.290 nan 0.000 0.580 185 V N 1.476 121.562 119.914 0.288 0.000 2.540 185 V HA 0.068 4.188 4.120 0.000 0.000 0.297 185 V C 0.350 176.626 176.094 0.303 0.000 1.024 185 V CA 0.173 62.606 62.300 0.222 0.000 1.105 185 V CB 1.324 33.248 31.823 0.168 0.000 0.938 185 V HN 0.261 nan 8.190 nan 0.000 0.482 186 V N 7.328 127.370 119.914 0.214 0.000 2.454 186 V HA 0.373 4.494 4.120 0.000 0.000 0.267 186 V C -0.121 176.113 176.094 0.234 0.000 0.993 186 V CA -0.262 62.185 62.300 0.246 0.000 0.836 186 V CB 1.100 33.002 31.823 0.132 0.000 1.055 186 V HN 0.677 nan 8.190 nan 0.000 0.452 187 I N 5.955 126.681 120.570 0.259 0.000 2.371 187 I HA 0.322 4.492 4.170 0.000 0.000 0.290 187 I C -2.252 173.982 176.117 0.195 0.000 1.028 187 I CA -1.684 59.733 61.300 0.196 0.000 1.345 187 I CB 1.691 39.785 38.000 0.155 0.000 1.407 187 I HN 0.319 nan 8.210 nan 0.000 0.501 188 P HA 0.323 nan 4.420 nan 0.000 0.279 188 P C -0.248 176.915 177.300 -0.229 0.000 1.239 188 P CA -0.187 62.821 63.100 -0.153 0.000 0.789 188 P CB 1.276 32.888 31.700 -0.146 0.000 0.933 189 G N 1.057 109.483 108.800 -0.622 0.000 2.687 189 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 189 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 189 G C -1.870 172.432 174.900 -0.997 0.000 1.420 189 G CA -0.581 44.134 45.100 -0.641 0.000 0.796 189 G HN 0.475 nan 8.290 nan 0.000 0.485 190 E N 0.263 120.273 120.200 -0.317 0.000 2.331 190 E HA 0.429 4.779 4.350 0.000 0.000 0.275 190 E C -1.394 175.468 176.600 0.436 0.000 0.895 190 E CA -0.771 55.677 56.400 0.080 0.000 0.753 190 E CB 2.293 31.992 29.700 -0.001 0.000 1.216 190 E HN 0.599 nan 8.360 nan 0.000 0.434 191 D N 1.252 121.917 120.400 0.440 0.000 2.478 191 D HA 0.265 4.905 4.640 0.000 0.000 0.269 191 D C -1.207 175.160 176.300 0.112 0.000 1.232 191 D CA -1.120 52.999 54.000 0.198 0.000 1.059 191 D CB 0.268 41.064 40.800 -0.007 0.000 1.104 191 D HN 0.173 nan 8.370 nan 0.000 0.566 192 P HA -0.227 nan 4.420 nan 0.000 0.213 192 P C 1.694 179.013 177.300 0.033 0.000 1.170 192 P CA 1.431 64.558 63.100 0.044 0.000 0.898 192 P CB -0.071 31.646 31.700 0.028 0.000 0.787 193 M N -1.439 118.173 119.600 0.020 0.000 2.153 193 M HA -0.192 4.288 4.480 0.000 0.000 0.253 193 M C 1.643 177.954 176.300 0.019 0.000 1.081 193 M CA 2.366 57.673 55.300 0.013 0.000 1.076 193 M CB -1.091 31.511 32.600 0.004 0.000 1.350 193 M HN 0.322 nan 8.290 nan 0.000 0.401 194 G N -0.288 108.532 108.800 0.033 0.000 2.205 194 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 194 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 194 G C -0.015 174.905 174.900 0.033 0.000 1.004 194 G CA -0.471 44.647 45.100 0.031 0.000 0.670 194 G HN 0.362 nan 8.290 nan 0.000 0.496 195 R N 1.740 122.268 120.500 0.047 0.000 2.537 195 R HA 0.349 4.689 4.340 0.000 0.000 0.280 195 R C -2.127 174.237 176.300 0.106 0.000 1.058 195 R CA -0.644 55.489 56.100 0.056 0.000 1.057 195 R CB 0.626 30.953 30.300 0.044 0.000 0.973 195 R HN 0.227 nan 8.270 nan 0.000 0.438 196 P HA 0.249 nan 4.420 nan 0.000 0.286 196 P C -1.158 176.138 177.300 -0.006 0.000 1.261 196 P CA -0.206 62.851 63.100 -0.072 0.000 0.821 196 P CB 0.840 32.459 31.700 -0.135 0.000 1.013 197 F N -0.484 119.292 119.950 -0.290 0.000 2.807 197 F HA 0.559 5.086 4.527 0.000 0.000 0.316 197 F C -2.171 173.399 175.800 -0.382 0.000 1.162 197 F CA -1.418 56.409 58.000 -0.288 0.000 0.910 197 F CB 0.628 39.481 39.000 -0.246 0.000 1.314 197 F HN 0.089 nan 8.300 nan 0.000 0.454 198 Y N 0.778 121.075 120.300 -0.004 0.000 2.335 198 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 198 Y C -1.052 174.961 175.900 0.190 0.000 0.977 198 Y CA -0.827 57.272 58.100 -0.001 0.000 1.114 198 Y CB 1.426 39.910 38.460 0.040 0.000 1.182 198 Y HN 0.658 nan 8.280 nan 0.000 0.463 199 W N 5.337 126.814 121.300 0.296 0.000 2.481 199 W HA 0.221 4.881 4.660 -0.000 0.000 0.320 199 W C -0.471 176.241 176.519 0.321 0.000 1.209 199 W CA -0.547 56.994 57.345 0.326 0.000 1.400 199 W CB 0.325 29.924 29.460 0.232 0.000 1.361 199 W HN 0.345 nan 8.180 nan 0.000 0.456 200 F N 4.842 125.020 119.950 0.380 0.000 2.421 200 F HA 0.554 5.081 4.527 -0.000 0.000 0.358 200 F C -0.063 175.869 175.800 0.219 0.000 1.115 200 F CA -1.966 56.170 58.000 0.227 0.000 1.160 200 F CB 0.487 39.564 39.000 0.128 0.000 1.123 200 F HN 0.295 nan 8.300 nan 0.000 0.508 201 A N 9.096 132.009 122.820 0.155 0.000 2.842 201 A HA 0.471 4.791 4.320 0.000 0.000 0.339 201 A C -2.747 174.745 177.584 -0.154 0.000 1.177 201 A CA -1.442 50.525 52.037 -0.117 0.000 0.797 201 A CB -0.394 18.611 19.000 0.007 0.000 1.094 201 A HN 0.533 nan 8.150 nan 0.000 0.474 202 P HA 0.157 nan 4.420 nan 0.000 0.264 202 P C -0.526 176.814 177.300 0.068 0.000 1.193 202 P CA 0.356 63.369 63.100 -0.144 0.000 0.763 202 P CB 0.558 32.002 31.700 -0.426 0.000 0.810 203 R N 4.072 124.725 120.500 0.254 0.000 2.533 203 R HA 0.507 4.847 4.340 0.000 0.000 0.288 203 R C -2.954 173.420 176.300 0.122 0.000 1.039 203 R CA -2.202 54.025 56.100 0.212 0.000 0.909 203 R CB 2.028 32.375 30.300 0.079 0.000 1.195 203 R HN 0.203 nan 8.270 nan 0.000 0.438 204 P HA 0.008 nan 4.420 nan 0.000 0.269 204 P C 0.340 177.478 177.300 -0.270 0.000 1.209 204 P CA -0.449 62.251 63.100 -0.666 0.000 0.776 204 P CB 0.874 32.150 31.700 -0.707 0.000 0.876 205 L N 1.549 122.627 121.223 -0.241 0.000 2.093 205 L HA -0.065 4.275 4.340 0.000 0.000 0.208 205 L C 1.099 177.912 176.870 -0.094 0.000 1.085 205 L CA 2.192 56.961 54.840 -0.118 0.000 0.755 205 L CB -1.197 40.810 42.059 -0.088 0.000 0.904 205 L HN 0.553 nan 8.230 nan 0.000 0.435 206 K N -2.086 118.245 120.400 -0.114 0.000 2.525 206 K HA 0.369 4.689 4.320 0.000 0.000 0.254 206 K C -0.615 175.945 176.600 -0.067 0.000 0.934 206 K CA -0.698 55.545 56.287 -0.072 0.000 0.802 206 K CB 0.981 33.450 32.500 -0.053 0.000 1.295 206 K HN -0.267 nan 8.250 nan 0.000 0.433 207 E N 1.369 121.551 120.200 -0.031 0.000 2.537 207 E HA -0.022 4.328 4.350 0.000 0.000 0.269 207 E C 0.106 176.716 176.600 0.016 0.000 1.038 207 E CA 0.763 57.165 56.400 0.003 0.000 0.977 207 E CB 0.194 29.916 29.700 0.037 0.000 0.973 207 E HN 0.794 nan 8.360 nan 0.000 0.456 208 A N 3.498 126.352 122.820 0.057 0.000 2.531 208 A HA -0.039 4.281 4.320 0.000 0.000 0.236 208 A C 0.838 178.458 177.584 0.060 0.000 1.062 208 A CA 0.154 52.237 52.037 0.077 0.000 0.760 208 A CB 0.096 19.182 19.000 0.143 0.000 0.995 208 A HN 0.562 nan 8.150 nan 0.000 0.501 209 E N 0.815 121.006 120.200 -0.015 0.000 4.510 209 E HA 0.096 4.447 4.350 0.000 0.000 0.543 209 E C -0.115 176.276 176.600 -0.348 0.000 1.470 209 E CA 0.295 56.615 56.400 -0.134 0.000 3.557 209 E CB 0.182 29.811 29.700 -0.118 0.000 1.518 209 E HN 0.785 nan 8.360 nan 0.000 0.505 210 E N -1.570 118.300 120.200 -0.550 0.000 2.312 210 E HA 0.381 4.731 4.350 0.000 0.000 0.267 210 E C -0.214 176.097 176.600 -0.481 0.000 0.894 210 E CA -0.093 55.630 56.400 -1.128 0.000 0.773 210 E CB 1.906 30.698 29.700 -1.514 0.000 1.241 210 E HN 0.699 nan 8.360 nan 0.000 0.432 211 G N 1.511 110.164 108.800 -0.245 0.000 2.162 211 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 211 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 211 G C 0.342 175.304 174.900 0.104 0.000 0.976 211 G CA 0.758 45.875 45.100 0.029 0.000 0.655 211 G HN 0.603 nan 8.290 nan 0.000 0.533 212 T N -1.764 112.882 114.554 0.153 0.000 2.929 212 T HA 0.545 4.895 4.350 0.000 0.000 0.284 212 T C 1.382 176.199 174.700 0.194 0.000 1.014 212 T CA 0.506 62.693 62.100 0.146 0.000 1.051 212 T CB 1.827 70.774 68.868 0.132 0.000 1.028 212 T HN 0.241 nan 8.240 nan 0.000 0.485 213 D N 1.983 122.449 120.400 0.110 0.000 2.117 213 D HA -0.217 4.423 4.640 0.000 0.000 0.197 213 D C 1.877 178.212 176.300 0.059 0.000 0.987 213 D CA 1.097 55.130 54.000 0.056 0.000 0.829 213 D CB -0.376 40.426 40.800 0.003 0.000 0.961 213 D HN 0.673 nan 8.370 nan 0.000 0.460 214 R N -0.964 119.590 120.500 0.089 0.000 2.096 214 R HA -0.136 4.204 4.340 0.000 0.000 0.235 214 R C 2.214 178.563 176.300 0.082 0.000 1.127 214 R CA 1.450 57.595 56.100 0.074 0.000 0.968 214 R CB -0.544 29.818 30.300 0.104 0.000 0.861 214 R HN 0.362 nan 8.270 nan 0.000 0.440 215 W N 0.698 121.988 121.300 -0.018 0.000 2.379 215 W HA -0.105 4.555 4.660 0.000 0.000 0.307 215 W C 2.001 178.495 176.519 -0.042 0.000 1.200 215 W CA 1.859 59.191 57.345 -0.021 0.000 1.297 215 W CB -0.515 28.948 29.460 0.006 0.000 1.140 215 W HN 0.166 nan 8.180 nan 0.000 0.507 216 A N 0.587 123.392 122.820 -0.025 0.000 1.841 216 A HA -0.258 4.062 4.320 0.000 0.000 0.216 216 A C 2.169 179.515 177.584 -0.398 0.000 1.199 216 A CA 3.303 55.214 52.037 -0.210 0.000 0.621 216 A CB -1.767 17.273 19.000 0.067 0.000 0.835 216 A HN 0.683 nan 8.150 nan 0.000 0.445 217 V N -2.194 117.568 119.914 -0.254 0.000 2.546 217 V HA -0.155 3.965 4.120 0.000 0.000 0.254 217 V C 2.415 178.305 176.094 -0.339 0.000 1.076 217 V CA 2.187 64.323 62.300 -0.273 0.000 1.087 217 V CB -1.557 30.160 31.823 -0.177 0.000 0.674 217 V HN 0.606 nan 8.190 nan 0.000 0.470 218 A N -0.527 122.070 122.820 -0.371 0.000 1.968 218 A HA -0.082 4.238 4.320 0.000 0.000 0.217 218 A C 2.203 179.476 177.584 -0.519 0.000 1.169 218 A CA 1.446 53.261 52.037 -0.369 0.000 0.638 218 A CB -0.417 18.400 19.000 -0.305 0.000 0.812 218 A HN 0.578 nan 8.150 nan 0.000 0.446 219 Q N -1.528 117.783 119.800 -0.815 0.000 2.187 219 Q HA 0.134 4.474 4.340 0.000 0.000 0.199 219 Q C 1.341 176.742 176.000 -0.999 0.000 0.957 219 Q CA 1.197 56.388 55.803 -1.020 0.000 0.857 219 Q CB -0.138 27.646 28.738 -1.589 0.000 0.929 219 Q HN 1.030 nan 8.270 nan 0.000 0.453 220 G N -0.425 107.836 108.800 -0.899 0.000 2.173 220 G HA2 -0.146 3.814 3.960 0.000 0.000 0.142 220 G HA3 -0.146 3.814 3.960 0.000 0.000 0.142 220 G C -0.492 174.090 174.900 -0.530 0.000 1.019 220 G CA -0.556 44.169 45.100 -0.624 0.000 0.699 220 G HN 0.101 nan 8.290 nan 0.000 0.495 221 F N 0.671 120.426 119.950 -0.325 0.000 2.399 221 F HA 0.704 5.231 4.527 0.000 0.000 0.334 221 F C 0.944 176.521 175.800 -0.371 0.000 1.097 221 F CA -1.698 56.112 58.000 -0.317 0.000 1.076 221 F CB 1.397 40.257 39.000 -0.234 0.000 1.162 221 F HN -0.064 nan 8.300 nan 0.000 0.495 222 V N 1.795 121.570 119.914 -0.231 0.000 2.843 222 V HA 0.271 4.391 4.120 0.000 0.000 0.305 222 V C 0.237 176.052 176.094 -0.465 0.000 1.065 222 V CA -0.034 62.062 62.300 -0.341 0.000 1.116 222 V CB 1.389 33.051 31.823 -0.267 0.000 0.968 222 V HN 0.835 nan 8.190 nan 0.000 0.487 223 S N 3.239 118.678 115.700 -0.434 0.000 2.532 223 S HA 0.862 5.332 4.470 0.000 0.000 0.301 223 S C -0.616 173.660 174.600 -0.539 0.000 1.083 223 S CA -0.028 57.905 58.200 -0.445 0.000 1.025 223 S CB 1.628 64.695 63.200 -0.220 0.000 1.056 223 S HN 1.274 nan 8.310 nan 0.000 0.494 224 A N 3.050 125.512 122.820 -0.597 0.000 2.408 224 A HA 0.700 5.020 4.320 0.000 0.000 0.295 224 A C -0.699 176.776 177.584 -0.181 0.000 1.040 224 A CA -0.645 51.066 52.037 -0.543 0.000 0.707 224 A CB 1.587 19.975 19.000 -1.020 0.000 1.235 224 A HN 0.706 nan 8.150 nan 0.000 0.418 225 T N 5.223 119.766 114.554 -0.018 0.000 2.840 225 T HA 0.634 4.984 4.350 0.000 0.000 0.287 225 T C -2.923 171.887 174.700 0.184 0.000 0.991 225 T CA -1.107 61.071 62.100 0.130 0.000 0.964 225 T CB 1.760 70.653 68.868 0.043 0.000 0.954 225 T HN 0.531 nan 8.240 nan 0.000 0.438 226 P HA 0.384 nan 4.420 nan 0.000 0.279 226 P C -0.840 176.518 177.300 0.095 0.000 1.239 226 P CA -0.474 62.746 63.100 0.201 0.000 0.789 226 P CB 1.074 32.861 31.700 0.145 0.000 0.933 227 L N 2.941 124.208 121.223 0.072 0.000 2.322 227 L HA 0.608 4.948 4.340 0.000 0.000 0.269 227 L C 1.115 177.942 176.870 -0.071 0.000 1.012 227 L CA -1.158 53.670 54.840 -0.020 0.000 0.815 227 L CB 1.746 43.769 42.059 -0.059 0.000 1.295 227 L HN 0.396 nan 8.230 nan 0.000 0.438 228 R N 0.891 121.314 120.500 -0.128 0.000 2.828 228 R HA 0.589 4.929 4.340 0.000 0.000 0.264 228 R C -0.067 176.093 176.300 -0.234 0.000 1.022 228 R CA -0.894 55.108 56.100 -0.164 0.000 1.021 228 R CB 1.479 31.706 30.300 -0.121 0.000 1.163 228 R HN 0.527 nan 8.270 nan 0.000 0.494 229 L N -0.671 120.398 121.223 -0.257 0.000 2.286 229 L HA 0.121 4.461 4.340 0.000 0.000 0.203 229 L C 0.619 177.375 176.870 -0.191 0.000 1.068 229 L CA 0.171 54.855 54.840 -0.259 0.000 0.811 229 L CB 0.018 41.900 42.059 -0.295 0.000 0.989 229 L HN 0.734 nan 8.230 nan 0.000 0.467 230 D N 1.263 121.574 120.400 -0.149 0.000 2.382 230 D HA 0.020 4.660 4.640 0.000 0.000 0.259 230 D C 0.716 176.957 176.300 -0.099 0.000 1.224 230 D CA 0.351 54.289 54.000 -0.102 0.000 0.894 230 D CB 1.386 42.143 40.800 -0.073 0.000 1.127 230 D HN 0.134 nan 8.370 nan 0.000 0.487 231 L N 2.910 124.084 121.223 -0.081 0.000 2.567 231 L HA 0.023 4.363 4.340 0.000 0.000 0.225 231 L C 1.040 177.912 176.870 0.004 0.000 1.119 231 L CA 0.128 54.934 54.840 -0.057 0.000 0.871 231 L CB 0.114 42.148 42.059 -0.040 0.000 1.036 231 L HN 0.278 nan 8.230 nan 0.000 0.459 232 T N 0.226 114.778 114.554 -0.003 0.000 2.946 232 T HA -0.095 4.255 4.350 0.000 0.000 0.311 232 T C 0.285 174.994 174.700 0.014 0.000 1.063 232 T CA 0.230 62.337 62.100 0.010 0.000 1.139 232 T CB 0.663 69.531 68.868 0.001 0.000 0.994 232 T HN 0.021 nan 8.240 nan 0.000 0.547 233 D N 2.224 122.638 120.400 0.024 0.000 2.622 233 D HA 0.114 4.754 4.640 0.000 0.000 0.262 233 D C 1.269 177.578 176.300 0.015 0.000 1.189 233 D CA -0.460 53.554 54.000 0.023 0.000 0.985 233 D CB 0.111 40.932 40.800 0.034 0.000 0.994 233 D HN 0.363 nan 8.370 nan 0.000 0.513 234 E N 0.226 120.431 120.200 0.009 0.000 2.172 234 E HA -0.281 4.069 4.350 0.000 0.000 0.213 234 E C 1.774 178.378 176.600 0.007 0.000 1.051 234 E CA 2.056 58.459 56.400 0.006 0.000 0.860 234 E CB -0.477 29.224 29.700 0.001 0.000 0.755 234 E HN 0.688 nan 8.360 nan 0.000 0.462 235 T N -1.454 113.104 114.554 0.008 0.000 2.848 235 T HA -0.193 4.157 4.350 0.000 0.000 0.269 235 T C 1.521 176.226 174.700 0.008 0.000 1.081 235 T CA 1.272 63.376 62.100 0.007 0.000 1.125 235 T CB -0.199 68.674 68.868 0.008 0.000 0.848 235 T HN 0.063 nan 8.240 nan 0.000 0.503 236 R N 0.084 120.590 120.500 0.010 0.000 2.831 236 R HA 0.595 4.935 4.340 0.000 0.000 0.337 236 R C -0.780 175.526 176.300 0.009 0.000 1.200 236 R CA -0.380 55.726 56.100 0.010 0.000 1.088 236 R CB 0.301 30.609 30.300 0.014 0.000 1.397 236 R HN 0.277 nan 8.270 nan 0.000 0.581 237 L N 0.000 121.228 121.223 0.008 0.000 2.949 237 L HA 0.000 4.340 4.340 0.000 0.000 0.249 237 L CA 0.000 54.844 54.840 0.006 0.000 0.813 237 L CB 0.000 42.063 42.059 0.007 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502