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 2dui_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSDNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 3 K N 1.099 121.478 120.400 -0.035 0.000 1.974 3 K HA -0.010 4.312 4.320 0.004 0.000 0.226 3 K C 2.044 178.643 176.600 -0.001 0.000 1.039 3 K CA 1.619 57.892 56.287 -0.023 0.000 1.022 3 K CB -1.305 31.181 32.500 -0.025 0.000 0.746 3 K HN 0.756 nan 8.250 nan 0.000 0.445 4 G N 1.438 110.261 108.800 0.038 0.000 2.598 4 G HA2 -0.223 3.740 3.960 0.004 0.000 0.215 4 G HA3 -0.223 3.740 3.960 0.004 0.000 0.215 4 G C 1.374 176.413 174.900 0.232 0.000 1.131 4 G CA 0.123 45.301 45.100 0.130 0.000 0.785 4 G HN 0.398 nan 8.290 nan 0.000 0.539 5 E N 1.101 121.374 120.200 0.122 0.000 2.097 5 E HA -0.220 4.132 4.350 0.004 0.000 0.196 5 E C 2.169 178.867 176.600 0.164 0.000 1.000 5 E CA 1.347 57.825 56.400 0.128 0.000 0.804 5 E CB -0.211 29.498 29.700 0.014 0.000 0.740 5 E HN 0.695 nan 8.360 nan 0.000 0.454 6 E N 0.461 120.703 120.200 0.070 0.000 2.265 6 E HA -0.165 4.187 4.350 0.004 0.000 0.196 6 E C 2.164 178.753 176.600 -0.019 0.000 0.996 6 E CA 0.483 56.897 56.400 0.023 0.000 0.832 6 E CB -0.141 29.546 29.700 -0.022 0.000 0.756 6 E HN 0.326 nan 8.360 nan 0.000 0.491 7 L N -0.157 121.023 121.223 -0.072 0.000 2.551 7 L HA -0.036 4.306 4.340 0.004 0.000 0.228 7 L C 0.968 177.597 176.870 -0.403 0.000 1.153 7 L CA 0.455 55.086 54.840 -0.348 0.000 0.851 7 L CB -0.080 41.565 42.059 -0.689 0.000 0.959 7 L HN 0.088 nan 8.230 nan 0.000 0.451 8 F N -1.699 118.272 119.950 0.035 0.000 2.698 8 F HA 0.072 4.602 4.527 0.005 0.000 0.304 8 F C 2.061 177.912 175.800 0.085 0.000 1.108 8 F CA 0.027 58.083 58.000 0.093 0.000 1.263 8 F CB -0.075 38.949 39.000 0.040 0.000 1.013 8 F HN -0.023 nan 8.300 nan 0.000 0.532 9 T N -2.832 111.814 114.554 0.153 0.000 3.055 9 T HA 0.280 4.632 4.350 0.004 0.000 0.265 9 T C 1.208 175.973 174.700 0.108 0.000 1.111 9 T CA 0.697 62.861 62.100 0.107 0.000 1.118 9 T CB -0.064 68.838 68.868 0.057 0.000 0.909 9 T HN 0.194 nan 8.240 nan 0.000 0.501 10 G N 0.585 109.455 108.800 0.117 0.000 3.209 10 G HA2 0.564 4.527 3.960 0.004 0.000 0.236 10 G HA3 0.564 4.527 3.960 0.004 0.000 0.236 10 G C -1.092 173.909 174.900 0.167 0.000 1.329 10 G CA -0.781 44.394 45.100 0.124 0.000 1.015 10 G HN 0.205 nan 8.290 nan 0.000 0.571 11 V N 0.323 120.318 119.914 0.135 0.000 2.508 11 V HA 0.360 4.483 4.120 0.004 0.000 0.281 11 V C -0.063 176.100 176.094 0.115 0.000 1.041 11 V CA -0.274 62.100 62.300 0.123 0.000 1.016 11 V CB 0.948 32.813 31.823 0.070 0.000 0.984 11 V HN 0.361 nan 8.190 nan 0.000 0.478 12 V N 7.796 127.804 119.914 0.156 0.000 2.448 12 V HA 0.401 4.523 4.120 0.004 0.000 0.295 12 V C -2.304 173.836 176.094 0.077 0.000 1.025 12 V CA -2.039 60.371 62.300 0.184 0.000 0.859 12 V CB 2.031 34.096 31.823 0.403 0.000 0.988 12 V HN 0.734 nan 8.190 nan 0.000 0.431 13 P HA 0.389 nan 4.420 nan 0.000 0.271 13 P C -0.812 176.481 177.300 -0.012 0.000 1.216 13 P CA 0.044 63.138 63.100 -0.011 0.000 0.776 13 P CB 0.686 32.386 31.700 -0.000 0.000 0.881 14 I N 2.374 122.899 120.570 -0.074 0.000 2.569 14 I HA 0.433 4.606 4.170 0.004 0.000 0.296 14 I C -0.540 175.535 176.117 -0.070 0.000 1.028 14 I CA -0.979 60.285 61.300 -0.061 0.000 1.082 14 I CB 1.916 39.847 38.000 -0.114 0.000 1.264 14 I HN 0.124 nan 8.210 nan 0.000 0.429 15 L N 6.906 128.107 121.223 -0.037 0.000 2.386 15 L HA 0.693 5.036 4.340 0.004 0.000 0.271 15 L C -1.077 175.802 176.870 0.014 0.000 0.993 15 L CA -0.526 54.296 54.840 -0.031 0.000 0.819 15 L CB 2.013 44.060 42.059 -0.021 0.000 1.294 15 L HN 0.298 nan 8.230 nan 0.000 0.414 16 V N 4.019 123.954 119.914 0.034 0.000 2.540 16 V HA 0.646 4.768 4.120 0.004 0.000 0.302 16 V C -0.791 175.370 176.094 0.113 0.000 1.035 16 V CA -0.660 61.715 62.300 0.124 0.000 0.873 16 V CB 1.793 33.774 31.823 0.264 0.000 0.992 16 V HN 0.672 nan 8.190 nan 0.000 0.428 17 E N 4.348 124.621 120.200 0.122 0.000 2.241 17 E HA 0.554 4.906 4.350 0.004 0.000 0.263 17 E C -1.333 175.344 176.600 0.128 0.000 0.882 17 E CA -0.462 56.001 56.400 0.104 0.000 0.769 17 E CB 3.126 32.863 29.700 0.061 0.000 1.185 17 E HN 0.622 nan 8.360 nan 0.000 0.415 18 L N 2.489 123.799 121.223 0.146 0.000 2.385 18 L HA 0.508 4.851 4.340 0.004 0.000 0.273 18 L C -1.266 175.598 176.870 -0.009 0.000 0.990 18 L CA -0.577 54.334 54.840 0.118 0.000 0.821 18 L CB 1.593 43.818 42.059 0.277 0.000 1.279 18 L HN 0.213 nan 8.230 nan 0.000 0.412 19 D N 3.516 123.857 120.400 -0.099 0.000 2.278 19 D HA 0.682 5.325 4.640 0.004 0.000 0.245 19 D C -0.389 175.677 176.300 -0.391 0.000 1.052 19 D CA -0.006 53.861 54.000 -0.222 0.000 0.834 19 D CB 2.237 42.958 40.800 -0.132 0.000 1.194 19 D HN 0.744 nan 8.370 nan 0.000 0.481 20 G N 0.527 108.865 108.800 -0.770 0.000 2.574 20 G HA2 0.501 4.463 3.960 0.004 0.000 0.299 20 G HA3 0.501 4.463 3.960 0.004 0.000 0.299 20 G C -1.523 172.973 174.900 -0.673 0.000 1.298 20 G CA -0.511 44.004 45.100 -0.976 0.000 0.952 20 G HN 0.295 nan 8.290 nan 0.000 0.477 21 D N 0.359 120.593 120.400 -0.278 0.000 2.616 21 D HA 0.383 5.026 4.640 0.004 0.000 0.238 21 D C -1.295 175.061 176.300 0.093 0.000 1.354 21 D CA -0.267 53.714 54.000 -0.032 0.000 0.970 21 D CB 1.903 42.681 40.800 -0.036 0.000 1.369 21 D HN 0.188 nan 8.370 nan 0.000 0.585 22 V N 4.639 124.683 119.914 0.217 0.000 2.376 22 V HA 0.310 4.432 4.120 0.004 0.000 0.287 22 V C 0.222 176.453 176.094 0.228 0.000 1.015 22 V CA -0.789 61.624 62.300 0.188 0.000 0.834 22 V CB 1.070 32.923 31.823 0.049 0.000 1.001 22 V HN 0.681 nan 8.190 nan 0.000 0.428 23 N N 4.173 123.007 118.700 0.224 0.000 2.721 23 N HA -0.216 4.526 4.740 0.004 0.000 0.249 23 N C 1.172 176.691 175.510 0.015 0.000 1.072 23 N CA 1.808 54.958 53.050 0.167 0.000 0.710 23 N CB -1.042 37.588 38.487 0.239 0.000 0.993 23 N HN 1.429 nan 8.380 nan 0.000 0.547 24 G N -2.204 106.603 108.800 0.013 0.000 2.199 24 G HA2 -0.353 3.610 3.960 0.004 0.000 0.254 24 G HA3 -0.353 3.610 3.960 0.004 0.000 0.254 24 G C -0.150 174.686 174.900 -0.107 0.000 0.982 24 G CA 0.392 45.450 45.100 -0.071 0.000 0.632 24 G HN 0.707 nan 8.290 nan 0.000 0.529 25 H N 1.596 120.702 119.070 0.061 0.000 2.934 25 H HA 0.504 5.062 4.556 0.004 0.000 0.273 25 H C 0.561 175.990 175.328 0.168 0.000 1.121 25 H CA 0.200 56.295 56.048 0.079 0.000 1.451 25 H CB 0.598 30.380 29.762 0.034 0.000 1.469 25 H HN 0.240 nan 8.280 nan 0.000 0.476 26 K N 4.048 124.579 120.400 0.219 0.000 2.172 26 K HA 0.406 4.729 4.320 0.004 0.000 0.276 26 K C -0.874 175.879 176.600 0.254 0.000 1.013 26 K CA -0.629 55.744 56.287 0.144 0.000 0.913 26 K CB 1.206 33.730 32.500 0.041 0.000 1.055 26 K HN 0.464 nan 8.250 nan 0.000 0.461 27 F N -2.267 117.677 119.950 -0.011 0.000 2.693 27 F HA 0.551 5.080 4.527 0.004 0.000 0.309 27 F C -1.118 174.683 175.800 0.002 0.000 1.129 27 F CA -0.982 57.011 58.000 -0.012 0.000 0.948 27 F CB 1.344 40.316 39.000 -0.048 0.000 1.315 27 F HN 0.230 nan 8.300 nan 0.000 0.447 28 S N 0.887 116.663 115.700 0.125 0.000 2.548 28 S HA 0.867 5.339 4.470 0.004 0.000 0.286 28 S C -1.403 173.323 174.600 0.210 0.000 1.098 28 S CA -0.753 57.480 58.200 0.056 0.000 0.930 28 S CB 2.180 65.401 63.200 0.035 0.000 1.070 28 S HN 0.645 nan 8.310 nan 0.000 0.480 29 V N 1.831 121.876 119.914 0.217 0.000 2.789 29 V HA 0.642 4.764 4.120 0.004 0.000 0.311 29 V C -0.584 175.622 176.094 0.186 0.000 1.073 29 V CA -0.599 61.868 62.300 0.279 0.000 0.921 29 V CB 2.306 34.382 31.823 0.420 0.000 1.009 29 V HN 0.854 nan 8.190 nan 0.000 0.426 30 S N 1.911 117.705 115.700 0.158 0.000 2.502 30 S HA 0.828 5.300 4.470 0.004 0.000 0.304 30 S C 0.098 174.727 174.600 0.048 0.000 1.097 30 S CA -0.473 57.779 58.200 0.088 0.000 1.045 30 S CB 1.792 65.026 63.200 0.055 0.000 1.019 30 S HN 1.131 nan 8.310 nan 0.000 0.481 31 G N 1.633 110.426 108.800 -0.012 0.000 2.481 31 G HA2 0.734 4.697 3.960 0.004 0.000 0.315 31 G HA3 0.734 4.697 3.960 0.004 0.000 0.315 31 G C -1.426 173.315 174.900 -0.264 0.000 1.231 31 G CA -0.655 44.282 45.100 -0.272 0.000 0.968 31 G HN 0.589 nan 8.290 nan 0.000 0.482 32 E N -0.579 119.403 120.200 -0.364 0.000 2.356 32 E HA 0.685 5.037 4.350 0.004 0.000 0.275 32 E C -0.089 176.330 176.600 -0.301 0.000 0.904 32 E CA -0.759 55.491 56.400 -0.250 0.000 0.757 32 E CB 2.705 32.299 29.700 -0.175 0.000 1.232 32 E HN 0.929 nan 8.360 nan 0.000 0.442 33 G N 1.263 109.923 108.800 -0.233 0.000 2.392 33 G HA2 0.351 4.313 3.960 0.004 0.000 0.260 33 G HA3 0.351 4.313 3.960 0.004 0.000 0.260 33 G C -1.679 173.101 174.900 -0.200 0.000 1.226 33 G CA -0.586 44.377 45.100 -0.229 0.000 0.913 33 G HN 0.587 nan 8.290 nan 0.000 0.483 34 E N -1.309 118.750 120.200 -0.234 0.000 2.412 34 E HA 0.624 4.976 4.350 0.004 0.000 0.279 34 E C -0.533 175.833 176.600 -0.390 0.000 0.984 34 E CA -0.902 55.349 56.400 -0.247 0.000 0.788 34 E CB 1.877 31.492 29.700 -0.142 0.000 1.277 34 E HN 1.192 nan 8.360 nan 0.000 0.455 35 G N 0.339 108.804 108.800 -0.558 0.000 2.519 35 G HA2 0.487 4.450 3.960 0.004 0.000 0.307 35 G HA3 0.487 4.450 3.960 0.004 0.000 0.307 35 G C -1.535 173.285 174.900 -0.134 0.000 1.266 35 G CA -0.483 44.153 45.100 -0.772 0.000 0.970 35 G HN 0.448 nan 8.290 nan 0.000 0.481 36 D N 0.896 121.342 120.400 0.076 0.000 2.363 36 D HA 0.440 5.082 4.640 0.004 0.000 0.258 36 D C 1.127 177.632 176.300 0.343 0.000 1.259 36 D CA -0.112 54.057 54.000 0.282 0.000 0.921 36 D CB 1.207 42.170 40.800 0.271 0.000 1.201 36 D HN 0.374 nan 8.370 nan 0.000 0.524 37 A N 2.048 125.134 122.820 0.443 0.000 2.070 37 A HA -0.114 4.208 4.320 0.004 0.000 0.220 37 A C 1.966 179.618 177.584 0.114 0.000 1.159 37 A CA 1.478 53.700 52.037 0.310 0.000 0.656 37 A CB -0.341 18.820 19.000 0.267 0.000 0.800 37 A HN 0.520 nan 8.150 nan 0.000 0.453 38 T N -1.138 113.413 114.554 -0.005 0.000 2.803 38 T HA -0.163 4.189 4.350 0.004 0.000 0.269 38 T C 0.896 175.240 174.700 -0.593 0.000 1.052 38 T CA 1.820 63.695 62.100 -0.375 0.000 1.136 38 T CB -0.395 68.097 68.868 -0.626 0.000 0.864 38 T HN 0.707 nan 8.240 nan 0.000 0.467 39 Y N -0.415 119.974 120.300 0.149 0.000 2.531 39 Y HA 0.472 5.023 4.550 0.002 0.000 0.249 39 Y C 1.645 177.670 175.900 0.208 0.000 1.168 39 Y CA -0.702 57.496 58.100 0.162 0.000 1.226 39 Y CB -0.006 38.558 38.460 0.173 0.000 1.177 39 Y HN 0.191 nan 8.280 nan 0.000 0.527 40 G N 1.410 110.353 108.800 0.239 0.000 2.225 40 G HA2 -0.352 3.610 3.960 0.004 0.000 0.267 40 G HA3 -0.352 3.610 3.960 0.004 0.000 0.267 40 G C 0.140 175.152 174.900 0.185 0.000 1.024 40 G CA 0.486 45.712 45.100 0.209 0.000 0.784 40 G HN 0.377 nan 8.290 nan 0.000 0.507 41 K N -0.285 120.206 120.400 0.152 0.000 2.206 41 K HA 0.755 5.077 4.320 0.004 0.000 0.264 41 K C -0.189 176.290 176.600 -0.202 0.000 0.967 41 K CA -0.918 55.302 56.287 -0.111 0.000 0.844 41 K CB 0.711 33.245 32.500 0.056 0.000 1.099 41 K HN 0.151 nan 8.250 nan 0.000 0.441 42 L N 2.846 123.855 121.223 -0.357 0.000 2.386 42 L HA 0.438 4.781 4.340 0.004 0.000 0.271 42 L C -0.837 175.844 176.870 -0.315 0.000 0.993 42 L CA -0.703 53.946 54.840 -0.319 0.000 0.819 42 L CB 2.528 44.452 42.059 -0.226 0.000 1.294 42 L HN 0.666 nan 8.230 nan 0.000 0.414 43 T N 4.391 118.782 114.554 -0.271 0.000 2.847 43 T HA 0.698 5.050 4.350 0.004 0.000 0.291 43 T C -0.612 173.942 174.700 -0.243 0.000 0.998 43 T CA -0.374 61.591 62.100 -0.225 0.000 0.967 43 T CB 1.070 69.826 68.868 -0.187 0.000 0.954 43 T HN 0.257 nan 8.240 nan 0.000 0.441 44 L N 2.613 123.681 121.223 -0.259 0.000 2.445 44 L HA 0.652 4.994 4.340 0.004 0.000 0.262 44 L C -0.508 176.036 176.870 -0.544 0.000 0.974 44 L CA -0.968 53.605 54.840 -0.446 0.000 0.822 44 L CB 2.744 44.490 42.059 -0.522 0.000 1.339 44 L HN 0.386 nan 8.230 nan 0.000 0.409 45 K N 2.117 122.108 120.400 -0.682 0.000 2.426 45 K HA 0.642 4.964 4.320 0.004 0.000 0.254 45 K C -1.821 174.348 176.600 -0.719 0.000 0.936 45 K CA -0.425 55.544 56.287 -0.529 0.000 0.801 45 K CB 1.333 33.668 32.500 -0.276 0.000 1.139 45 K HN 0.293 nan 8.250 nan 0.000 0.424 46 F N 4.507 124.331 119.950 -0.210 0.000 2.469 46 F HA 0.527 5.056 4.527 0.003 0.000 0.332 46 F C -0.050 175.686 175.800 -0.107 0.000 1.103 46 F CA -0.800 57.065 58.000 -0.225 0.000 0.979 46 F CB 1.381 40.169 39.000 -0.353 0.000 1.137 46 F HN 0.238 nan 8.300 nan 0.000 0.463 47 I N 2.371 123.072 120.570 0.218 0.000 2.466 47 I HA 0.253 4.425 4.170 0.004 0.000 0.289 47 I C -0.837 175.516 176.117 0.394 0.000 1.026 47 I CA -0.699 60.756 61.300 0.258 0.000 1.078 47 I CB 1.829 39.897 38.000 0.113 0.000 1.249 47 I HN 0.589 nan 8.210 nan 0.000 0.429 48 C N 5.171 124.777 119.300 0.509 0.000 2.555 48 C HA 0.201 4.663 4.460 0.004 0.000 0.385 48 C C 1.836 176.965 174.990 0.232 0.000 1.296 48 C CA 0.031 59.271 59.018 0.370 0.000 1.757 48 C CB -0.708 27.212 27.740 0.302 0.000 2.445 48 C HN 0.973 nan 8.230 nan 0.000 0.571 49 T N 0.695 115.361 114.554 0.187 0.000 3.100 49 T HA -0.037 4.316 4.350 0.004 0.000 0.253 49 T C 1.148 175.911 174.700 0.106 0.000 1.118 49 T CA 1.113 63.287 62.100 0.124 0.000 1.058 49 T CB -0.330 68.598 68.868 0.099 0.000 0.953 49 T HN 0.826 nan 8.240 nan 0.000 0.515 50 T N -1.964 112.665 114.554 0.125 0.000 3.069 50 T HA 0.625 4.978 4.350 0.004 0.000 0.252 50 T C 1.245 175.999 174.700 0.090 0.000 1.053 50 T CA 0.077 62.239 62.100 0.104 0.000 0.964 50 T CB 0.225 69.168 68.868 0.126 0.000 1.005 50 T HN 0.829 nan 8.240 nan 0.000 0.532 51 G N 1.108 109.963 108.800 0.092 0.000 2.317 51 G HA2 0.312 4.274 3.960 0.004 0.000 0.196 51 G HA3 0.312 4.274 3.960 0.004 0.000 0.196 51 G C -0.305 174.633 174.900 0.064 0.000 1.255 51 G CA -0.345 44.796 45.100 0.069 0.000 1.243 51 G HN 0.672 nan 8.290 nan 0.000 0.535 52 K N -0.323 120.089 120.400 0.020 0.000 2.368 52 K HA 0.700 5.022 4.320 0.004 0.000 0.282 52 K C 0.271 176.806 176.600 -0.109 0.000 1.035 52 K CA 0.237 56.507 56.287 -0.028 0.000 0.973 52 K CB 0.916 33.377 32.500 -0.064 0.000 0.957 52 K HN 1.645 nan 8.250 nan 0.000 0.474 53 L N 4.977 126.077 121.223 -0.205 0.000 2.455 53 L HA 0.235 4.577 4.340 0.004 0.000 0.272 53 L C -1.161 175.440 176.870 -0.448 0.000 1.174 53 L CA -1.433 53.110 54.840 -0.495 0.000 0.869 53 L CB 1.423 42.944 42.059 -0.897 0.000 1.130 53 L HN 0.654 nan 8.230 nan 0.000 0.474 54 P HA 0.049 nan 4.420 nan 0.000 0.257 54 P C -0.532 176.431 177.300 -0.560 0.000 1.281 54 P CA 0.304 63.140 63.100 -0.440 0.000 0.826 54 P CB 0.156 31.560 31.700 -0.493 0.000 1.237 55 V N -4.688 114.836 119.914 -0.650 0.000 3.102 55 V HA 0.720 4.842 4.120 0.004 0.000 0.312 55 V C -3.212 172.597 176.094 -0.474 0.000 1.135 55 V CA -3.376 58.524 62.300 -0.666 0.000 1.022 55 V CB 1.494 32.958 31.823 -0.599 0.000 1.056 55 V HN -0.337 nan 8.190 nan 0.000 0.436 56 P HA 0.214 nan 4.420 nan 0.000 0.271 56 P C -0.134 177.117 177.300 -0.082 0.000 1.216 56 P CA 0.191 63.225 63.100 -0.111 0.000 0.771 56 P CB 0.398 32.048 31.700 -0.084 0.000 0.864 57 W N 4.576 125.934 121.300 0.096 0.000 2.305 57 W HA -0.162 4.500 4.660 0.003 0.000 0.308 57 W C -0.651 175.944 176.519 0.127 0.000 1.226 57 W CA 1.569 59.006 57.345 0.154 0.000 1.253 57 W CB -2.487 27.162 29.460 0.316 0.000 1.146 57 W HN 0.541 nan 8.180 nan 0.000 0.507 58 P HA -0.185 nan 4.420 nan 0.000 0.219 58 P C 1.580 179.057 177.300 0.295 0.000 1.146 58 P CA 2.700 66.002 63.100 0.337 0.000 0.808 58 P CB -0.560 31.309 31.700 0.282 0.000 0.779 59 T N -3.843 110.728 114.554 0.027 0.000 3.072 59 T HA -0.009 4.344 4.350 0.004 0.000 0.266 59 T C 1.389 176.291 174.700 0.336 0.000 1.127 59 T CA 0.786 62.971 62.100 0.142 0.000 1.107 59 T CB -0.917 67.955 68.868 0.007 0.000 0.910 59 T HN 0.085 nan 8.240 nan 0.000 0.513 60 L N 0.209 121.484 121.223 0.088 0.000 2.693 60 L HA 0.287 4.629 4.340 0.004 0.000 0.235 60 L C 2.331 178.980 176.870 -0.367 0.000 1.127 60 L CA -0.172 54.493 54.840 -0.291 0.000 0.914 60 L CB 0.074 41.673 42.059 -0.766 0.000 1.193 60 L HN 0.100 nan 8.230 nan 0.000 0.502 61 V N 0.574 120.502 119.914 0.022 0.000 2.287 61 V HA -0.319 3.803 4.120 0.004 0.000 0.248 61 V C 2.752 178.879 176.094 0.056 0.000 1.053 61 V CA 2.784 65.095 62.300 0.019 0.000 1.027 61 V CB -0.869 30.858 31.823 -0.159 0.000 0.646 61 V HN 0.677 nan 8.190 nan 0.000 0.447 62 T N -3.507 111.166 114.554 0.199 0.000 2.951 62 T HA -0.161 4.191 4.350 0.004 0.000 0.268 62 T C 1.744 176.574 174.700 0.215 0.000 1.073 62 T CA 1.740 63.993 62.100 0.255 0.000 1.134 62 T CB -0.524 68.619 68.868 0.457 0.000 0.884 62 T HN 0.455 nan 8.240 nan 0.000 0.479 63 T N 1.496 116.113 114.554 0.106 0.000 2.770 63 T HA 0.187 4.539 4.350 0.004 0.000 0.263 63 T C 0.510 175.272 174.700 0.105 0.000 1.039 63 T CA 0.493 62.625 62.100 0.053 0.000 1.142 63 T CB -0.401 68.406 68.868 -0.101 0.000 0.868 63 T HN 0.276 nan 8.240 nan 0.000 0.435 69 Q N 0.335 120.077 119.800 -0.096 0.000 2.515 69 Q HA -0.041 4.301 4.340 0.004 0.000 0.212 69 Q C 2.088 177.742 176.000 -0.576 0.000 0.970 69 Q CA 1.496 57.005 55.803 -0.490 0.000 0.941 69 Q CB 0.054 28.129 28.738 -1.105 0.000 0.998 69 Q HN 1.119 nan 8.270 nan 0.000 0.518 70 C N -1.329 117.791 119.300 -0.300 0.000 2.422 70 C HA -0.047 4.415 4.460 0.004 0.000 0.286 70 C C 1.606 176.183 174.990 -0.689 0.000 1.412 70 C CA -0.150 58.595 59.018 -0.456 0.000 1.786 70 C CB -1.388 26.048 27.740 -0.507 0.000 1.835 70 C HN 0.270 nan 8.230 nan 0.000 0.533 71 F N 1.979 121.851 119.950 -0.128 0.000 2.732 71 F HA 0.220 4.749 4.527 0.003 0.000 0.303 71 F C 1.537 177.322 175.800 -0.025 0.000 1.110 71 F CA -0.067 57.912 58.000 -0.035 0.000 1.355 71 F CB -0.484 38.539 39.000 0.040 0.000 1.081 71 F HN 0.023 nan 8.300 nan 0.000 0.565 72 S N 0.987 116.726 115.700 0.065 0.000 2.560 72 S HA 0.055 4.527 4.470 0.004 0.000 0.284 72 S C 0.550 175.221 174.600 0.117 0.000 1.327 72 S CA -0.534 57.706 58.200 0.067 0.000 1.055 72 S CB 0.477 63.707 63.200 0.051 0.000 0.868 72 S HN 0.278 nan 8.310 nan 0.000 0.506 73 R N 2.237 122.774 120.500 0.061 0.000 2.242 73 R HA 0.144 4.486 4.340 0.004 0.000 0.334 73 R C -1.470 174.815 176.300 -0.024 0.000 1.071 73 R CA -0.175 55.957 56.100 0.052 0.000 0.922 73 R CB 0.042 30.363 30.300 0.035 0.000 1.023 73 R HN 0.554 nan 8.270 nan 0.000 0.458 74 Y N 6.303 126.575 120.300 -0.047 0.000 2.383 74 Y HA 0.257 4.812 4.550 0.009 0.000 0.344 74 Y C -1.666 174.177 175.900 -0.095 0.000 0.986 74 Y CA -2.201 55.852 58.100 -0.078 0.000 1.175 74 Y CB 1.022 39.433 38.460 -0.080 0.000 1.152 74 Y HN 0.593 nan 8.280 nan 0.000 0.511 75 P HA -0.088 nan 4.420 nan 0.000 0.266 75 P C 0.519 177.790 177.300 -0.049 0.000 1.193 75 P CA 0.329 63.395 63.100 -0.056 0.000 0.770 75 P CB 0.820 32.446 31.700 -0.123 0.000 0.836 76 D N 1.461 121.876 120.400 0.026 0.000 2.116 76 D HA -0.277 4.366 4.640 0.004 0.000 0.193 76 D C 1.552 177.870 176.300 0.031 0.000 0.998 76 D CA 1.409 55.430 54.000 0.034 0.000 0.836 76 D CB -0.228 40.606 40.800 0.057 0.000 0.951 76 D HN 0.591 nan 8.370 nan 0.000 0.449 77 H N -0.521 118.565 119.070 0.027 0.000 2.545 77 H HA -0.018 4.539 4.556 0.002 0.000 0.282 77 H C 1.240 176.607 175.328 0.064 0.000 1.020 77 H CA 0.702 56.769 56.048 0.032 0.000 1.243 77 H CB -0.312 29.466 29.762 0.026 0.000 1.377 77 H HN 0.334 nan 8.280 nan 0.000 0.581 78 M N 0.343 119.726 119.600 -0.362 0.000 2.356 78 M HA 0.126 4.609 4.480 0.004 0.000 0.262 78 M C 1.589 177.899 176.300 0.016 0.000 1.097 78 M CA -0.102 55.126 55.300 -0.120 0.000 0.991 78 M CB 0.561 33.006 32.600 -0.258 0.000 1.450 78 M HN 0.048 nan 8.290 nan 0.000 0.495 79 K N 1.271 121.639 120.400 -0.055 0.000 2.152 79 K HA -0.149 4.173 4.320 0.004 0.000 0.206 79 K C 1.881 178.359 176.600 -0.203 0.000 1.048 79 K CA 1.206 57.436 56.287 -0.095 0.000 0.933 79 K CB -0.066 32.392 32.500 -0.070 0.000 0.721 79 K HN 0.459 nan 8.250 nan 0.000 0.447 80 R N -0.012 120.317 120.500 -0.286 0.000 2.339 80 R HA -0.066 4.277 4.340 0.004 0.000 0.199 80 R C 0.589 176.601 176.300 -0.481 0.000 1.018 80 R CA 1.032 56.908 56.100 -0.373 0.000 1.036 80 R CB -0.214 29.853 30.300 -0.390 0.000 0.899 80 R HN 0.323 nan 8.270 nan 0.000 0.473 81 H N 0.163 119.136 119.070 -0.162 0.000 2.529 81 H HA 0.104 4.663 4.556 0.005 0.000 0.277 81 H C -0.374 174.766 175.328 -0.314 0.000 1.004 81 H CA -0.197 55.743 56.048 -0.180 0.000 1.167 81 H CB 0.313 29.926 29.762 -0.248 0.000 1.445 81 H HN 0.183 nan 8.280 nan 0.000 0.554 82 D N 0.878 120.988 120.400 -0.483 0.000 2.522 82 D HA -0.051 4.591 4.640 0.004 0.000 0.218 82 D C 1.065 177.131 176.300 -0.389 0.000 1.149 82 D CA -0.502 52.992 54.000 -0.845 0.000 0.981 82 D CB -0.447 39.711 40.800 -1.069 0.000 1.041 82 D HN 0.087 nan 8.370 nan 0.000 0.518 83 F N 3.037 122.719 119.950 -0.447 0.000 2.095 83 F HA -0.206 4.323 4.527 0.003 0.000 0.298 83 F C 1.203 176.787 175.800 -0.361 0.000 1.104 83 F CA 1.535 59.276 58.000 -0.431 0.000 1.232 83 F CB -0.161 38.474 39.000 -0.607 0.000 0.987 83 F HN 0.214 nan 8.300 nan 0.000 0.475 84 F N 1.053 120.880 119.950 -0.205 0.000 2.102 84 F HA -0.154 4.375 4.527 0.003 0.000 0.298 84 F C 2.373 178.051 175.800 -0.203 0.000 1.105 84 F CA 1.795 59.661 58.000 -0.224 0.000 1.239 84 F CB -1.015 37.952 39.000 -0.054 0.000 0.991 84 F HN -0.147 nan 8.300 nan 0.000 0.474 85 K N 0.199 120.523 120.400 -0.127 0.000 2.155 85 K HA -0.101 4.221 4.320 0.004 0.000 0.203 85 K C 2.258 178.820 176.600 -0.064 0.000 1.052 85 K CA 1.365 57.550 56.287 -0.171 0.000 0.948 85 K CB -0.414 31.896 32.500 -0.317 0.000 0.728 85 K HN 0.322 nan 8.250 nan 0.000 0.448 86 S N 0.984 116.570 115.700 -0.190 0.000 2.419 86 S HA -0.096 4.377 4.470 0.004 0.000 0.233 86 S C 2.075 176.573 174.600 -0.170 0.000 1.016 86 S CA 0.973 59.066 58.200 -0.177 0.000 0.974 86 S CB -0.135 62.933 63.200 -0.220 0.000 0.786 86 S HN 0.269 nan 8.310 nan 0.000 0.492 87 A N 0.995 123.671 122.820 -0.241 0.000 2.208 87 A HA 0.402 4.725 4.320 0.004 0.000 0.209 87 A C 0.967 178.566 177.584 0.024 0.000 1.161 87 A CA 0.119 52.068 52.037 -0.146 0.000 0.782 87 A CB -0.340 18.551 19.000 -0.183 0.000 0.816 87 A HN 0.494 nan 8.150 nan 0.000 0.477 88 M N 0.093 119.751 119.600 0.097 0.000 2.274 88 M HA 0.230 4.712 4.480 0.004 0.000 0.344 88 M C -1.791 174.568 176.300 0.098 0.000 1.161 88 M CA -2.482 52.939 55.300 0.202 0.000 1.126 88 M CB 0.382 33.257 32.600 0.458 0.000 1.522 88 M HN -0.041 nan 8.290 nan 0.000 0.461 89 P HA 0.046 nan 4.420 nan 0.000 0.245 89 P C 0.422 177.826 177.300 0.173 0.000 1.203 89 P CA 0.804 64.017 63.100 0.189 0.000 0.792 89 P CB 0.318 32.022 31.700 0.007 0.000 0.997 90 E N 0.375 120.629 120.200 0.090 0.000 2.153 90 E HA 0.150 4.502 4.350 0.004 0.000 0.194 90 E C 1.357 177.990 176.600 0.055 0.000 0.988 90 E CA 1.208 57.647 56.400 0.065 0.000 0.811 90 E CB -0.636 29.091 29.700 0.045 0.000 0.746 90 E HN 0.306 nan 8.360 nan 0.000 0.466 91 G N -0.525 108.308 108.800 0.055 0.000 2.582 91 G HA2 -0.116 3.847 3.960 0.004 0.000 0.222 91 G HA3 -0.116 3.847 3.960 0.004 0.000 0.222 91 G C -1.118 173.821 174.900 0.065 0.000 1.311 91 G CA -0.509 44.578 45.100 -0.021 0.000 0.915 91 G HN 0.262 nan 8.290 nan 0.000 0.528 92 Y N -3.020 117.338 120.300 0.097 0.000 2.588 92 Y HA 0.746 5.298 4.550 0.004 0.000 0.343 92 Y C -0.027 175.968 175.900 0.157 0.000 1.065 92 Y CA -1.596 56.593 58.100 0.149 0.000 1.038 92 Y CB 1.089 39.694 38.460 0.241 0.000 1.297 92 Y HN 0.715 nan 8.280 nan 0.000 0.467 93 V N 2.732 122.878 119.914 0.386 0.000 2.498 93 V HA 0.300 4.423 4.120 0.004 0.000 0.279 93 V C -0.343 175.988 176.094 0.396 0.000 1.048 93 V CA -0.374 62.105 62.300 0.299 0.000 0.967 93 V CB 1.088 33.028 31.823 0.194 0.000 0.988 93 V HN 0.844 nan 8.190 nan 0.000 0.473 94 Q N 3.791 123.807 119.800 0.360 0.000 2.327 94 Q HA 0.478 4.820 4.340 0.004 0.000 0.270 94 Q C -0.950 175.179 176.000 0.216 0.000 1.022 94 Q CA -0.477 55.524 55.803 0.330 0.000 0.773 94 Q CB 1.561 30.555 28.738 0.426 0.000 1.251 94 Q HN 0.818 nan 8.270 nan 0.000 0.457 95 E N 3.368 123.671 120.200 0.171 0.000 2.199 95 E HA 0.544 4.897 4.350 0.004 0.000 0.269 95 E C -0.994 175.678 176.600 0.120 0.000 0.899 95 E CA -0.782 55.693 56.400 0.125 0.000 0.772 95 E CB 2.085 31.844 29.700 0.097 0.000 1.155 95 E HN 0.423 nan 8.360 nan 0.000 0.408 96 R N 1.007 121.564 120.500 0.094 0.000 2.837 96 R HA 0.529 4.871 4.340 0.004 0.000 0.271 96 R C -0.978 175.317 176.300 -0.008 0.000 0.993 96 R CA -0.850 55.291 56.100 0.068 0.000 0.931 96 R CB 2.416 32.761 30.300 0.075 0.000 1.206 96 R HN 0.393 nan 8.270 nan 0.000 0.474 97 T N 2.346 116.864 114.554 -0.060 0.000 2.807 97 T HA 0.520 4.873 4.350 0.004 0.000 0.279 97 T C -0.078 174.374 174.700 -0.413 0.000 0.993 97 T CA -0.487 61.441 62.100 -0.286 0.000 0.970 97 T CB 0.939 69.541 68.868 -0.443 0.000 0.950 97 T HN 0.308 nan 8.240 nan 0.000 0.441 98 I N 3.524 123.766 120.570 -0.546 0.000 2.382 98 I HA 0.375 4.548 4.170 0.004 0.000 0.285 98 I C -0.926 174.742 176.117 -0.748 0.000 1.007 98 I CA -0.732 60.144 61.300 -0.708 0.000 1.142 98 I CB 1.017 38.541 38.000 -0.793 0.000 1.289 98 I HN 0.555 nan 8.210 nan 0.000 0.453 99 F N 6.016 125.730 119.950 -0.394 0.000 2.390 99 F HA 0.385 4.913 4.527 0.003 0.000 0.361 99 F C -0.016 175.553 175.800 -0.384 0.000 1.124 99 F CA -0.411 57.425 58.000 -0.273 0.000 1.149 99 F CB 0.457 39.383 39.000 -0.123 0.000 1.160 99 F HN 0.239 nan 8.300 nan 0.000 0.501 100 F N 3.259 123.202 119.950 -0.013 0.000 2.424 100 F HA 0.231 4.761 4.527 0.004 0.000 0.356 100 F C 0.669 176.473 175.800 0.008 0.000 1.110 100 F CA -0.833 57.167 58.000 0.001 0.000 1.161 100 F CB 0.741 39.745 39.000 0.006 0.000 1.115 100 F HN 0.346 nan 8.300 nan 0.000 0.507 101 K N 3.832 124.323 120.400 0.153 0.000 2.448 101 K HA -0.042 4.280 4.320 0.004 0.000 0.278 101 K C 0.088 176.734 176.600 0.077 0.000 1.009 101 K CA 0.137 56.474 56.287 0.082 0.000 0.995 101 K CB 0.281 32.813 32.500 0.054 0.000 0.917 101 K HN 0.750 nan 8.250 nan 0.000 0.481 102 D N 1.552 121.973 120.400 0.036 0.000 3.012 102 D HA -0.206 4.436 4.640 0.004 0.000 0.222 102 D C -0.429 175.880 176.300 0.015 0.000 1.167 102 D CA 1.381 55.392 54.000 0.019 0.000 0.854 102 D CB -0.496 40.319 40.800 0.024 0.000 1.107 102 D HN 0.721 nan 8.370 nan 0.000 0.421 103 D N -2.010 118.392 120.400 0.003 0.000 3.236 103 D HA 0.541 5.184 4.640 0.004 0.000 0.325 103 D C 0.593 176.729 176.300 -0.273 0.000 1.352 103 D CA 0.286 54.243 54.000 -0.071 0.000 0.979 103 D CB 0.554 41.379 40.800 0.041 0.000 1.410 103 D HN 0.002 nan 8.370 nan 0.000 0.588 104 G N -0.806 107.486 108.800 -0.847 0.000 2.535 104 G HA2 0.494 4.456 3.960 0.004 0.000 0.282 104 G HA3 0.494 4.456 3.960 0.004 0.000 0.282 104 G C -0.521 173.849 174.900 -0.883 0.000 1.350 104 G CA -0.314 43.934 45.100 -1.420 0.000 1.039 104 G HN 0.655 nan 8.290 nan 0.000 0.509 105 N N -2.628 115.734 118.700 -0.562 0.000 2.229 105 N HA 0.465 5.207 4.740 0.004 0.000 0.298 105 N C -1.740 173.942 175.510 0.288 0.000 1.114 105 N CA -0.840 52.148 53.050 -0.103 0.000 0.776 105 N CB 1.625 39.946 38.487 -0.277 0.000 1.501 105 N HN 0.319 nan 8.380 nan 0.000 0.474 106 Y N 0.298 120.737 120.300 0.231 0.000 2.323 106 Y HA 0.457 5.009 4.550 0.004 0.000 0.331 106 Y C 0.170 176.036 175.900 -0.057 0.000 1.092 106 Y CA -0.961 57.228 58.100 0.149 0.000 1.150 106 Y CB 1.271 39.842 38.460 0.184 0.000 1.200 106 Y HN 0.410 nan 8.280 nan 0.000 0.472 107 K N 1.888 122.365 120.400 0.129 0.000 2.323 107 K HA 0.558 4.881 4.320 0.004 0.000 0.259 107 K C -0.638 175.987 176.600 0.040 0.000 0.947 107 K CA -0.685 55.620 56.287 0.031 0.000 0.819 107 K CB 1.618 34.120 32.500 0.003 0.000 1.109 107 K HN 0.757 nan 8.250 nan 0.000 0.429 108 T N -0.070 114.508 114.554 0.039 0.000 2.876 108 T HA 0.511 4.864 4.350 0.004 0.000 0.289 108 T C -0.636 174.098 174.700 0.057 0.000 1.014 108 T CA -1.034 61.090 62.100 0.040 0.000 0.986 108 T CB 1.901 70.802 68.868 0.055 0.000 1.021 108 T HN 0.541 nan 8.240 nan 0.000 0.458 109 R N 1.197 121.729 120.500 0.054 0.000 2.532 109 R HA 0.718 5.061 4.340 0.004 0.000 0.297 109 R C -1.525 174.823 176.300 0.080 0.000 0.984 109 R CA -0.618 55.525 56.100 0.072 0.000 0.884 109 R CB 1.535 31.868 30.300 0.056 0.000 1.182 109 R HN 1.010 nan 8.270 nan 0.000 0.442 110 A N 3.642 126.530 122.820 0.113 0.000 2.454 110 A HA 0.543 4.866 4.320 0.004 0.000 0.302 110 A C -1.323 176.330 177.584 0.115 0.000 1.079 110 A CA -0.764 51.342 52.037 0.115 0.000 0.731 110 A CB 1.793 20.880 19.000 0.146 0.000 1.299 110 A HN 0.775 nan 8.150 nan 0.000 0.413 111 E N 0.550 120.792 120.200 0.071 0.000 2.199 111 E HA 0.519 4.871 4.350 0.004 0.000 0.265 111 E C -1.421 175.154 176.600 -0.043 0.000 0.882 111 E CA -0.710 55.709 56.400 0.031 0.000 0.759 111 E CB 2.348 32.065 29.700 0.028 0.000 1.148 111 E HN 0.332 nan 8.360 nan 0.000 0.412 112 V N 4.395 124.198 119.914 -0.186 0.000 2.357 112 V HA 0.435 4.557 4.120 0.004 0.000 0.284 112 V C -0.212 175.671 176.094 -0.352 0.000 1.018 112 V CA -0.507 61.592 62.300 -0.335 0.000 0.841 112 V CB 0.707 32.160 31.823 -0.617 0.000 0.991 112 V HN 0.683 nan 8.190 nan 0.000 0.437 113 K N 3.361 123.627 120.400 -0.224 0.000 2.578 113 K HA 0.601 4.923 4.320 0.004 0.000 0.287 113 K C -1.585 174.919 176.600 -0.160 0.000 1.010 113 K CA -0.933 55.275 56.287 -0.132 0.000 0.889 113 K CB 1.494 33.974 32.500 -0.034 0.000 1.514 113 K HN 0.192 nan 8.250 nan 0.000 0.424 114 F N 1.494 121.425 119.950 -0.032 0.000 2.412 114 F HA 0.222 4.752 4.527 0.004 0.000 0.348 114 F C 0.387 176.174 175.800 -0.022 0.000 1.102 114 F CA 0.025 58.007 58.000 -0.031 0.000 1.196 114 F CB 1.140 40.106 39.000 -0.057 0.000 1.144 114 F HN 0.314 nan 8.300 nan 0.000 0.541 115 E N 3.093 123.375 120.200 0.137 0.000 2.121 115 E HA 0.375 4.728 4.350 0.004 0.000 0.255 115 E C 0.709 177.377 176.600 0.114 0.000 0.906 115 E CA 0.018 56.475 56.400 0.094 0.000 0.745 115 E CB 1.031 30.758 29.700 0.044 0.000 1.155 115 E HN 0.837 nan 8.360 nan 0.000 0.424 116 G N 3.382 112.242 108.800 0.101 0.000 2.550 116 G HA2 -0.476 3.487 3.960 0.004 0.000 0.277 116 G HA3 -0.476 3.487 3.960 0.004 0.000 0.277 116 G C 0.679 175.653 174.900 0.123 0.000 1.190 116 G CA 0.297 45.440 45.100 0.071 0.000 0.971 116 G HN 0.555 nan 8.290 nan 0.000 0.559 117 D N -0.188 120.272 120.400 0.101 0.000 2.328 117 D HA 0.486 5.129 4.640 0.004 0.000 0.226 117 D C 1.110 177.579 176.300 0.281 0.000 1.066 117 D CA 1.708 55.787 54.000 0.131 0.000 0.861 117 D CB -0.077 40.749 40.800 0.043 0.000 0.912 117 D HN 0.702 nan 8.370 nan 0.000 0.521 118 T N 0.529 115.230 114.554 0.245 0.000 2.794 118 T HA 0.485 4.837 4.350 0.004 0.000 0.280 118 T C -0.494 174.173 174.700 -0.055 0.000 0.987 118 T CA -0.533 61.632 62.100 0.109 0.000 0.993 118 T CB 1.770 70.664 68.868 0.044 0.000 0.939 118 T HN 0.222 nan 8.240 nan 0.000 0.449 119 L N 5.485 126.566 121.223 -0.235 0.000 2.281 119 L HA 0.514 4.856 4.340 0.004 0.000 0.285 119 L C -0.717 176.044 176.870 -0.183 0.000 1.074 119 L CA -0.129 54.406 54.840 -0.508 0.000 0.817 119 L CB 0.455 42.278 42.059 -0.393 0.000 1.168 119 L HN 0.415 nan 8.230 nan 0.000 0.434 120 V N 5.013 124.820 119.914 -0.178 0.000 2.513 120 V HA 0.472 4.595 4.120 0.004 0.000 0.299 120 V C -0.325 175.744 176.094 -0.041 0.000 1.035 120 V CA -0.819 61.443 62.300 -0.065 0.000 0.889 120 V CB 1.828 33.626 31.823 -0.042 0.000 0.988 120 V HN 0.804 nan 8.190 nan 0.000 0.440 121 N N 4.098 122.813 118.700 0.024 0.000 2.518 121 N HA 0.378 5.120 4.740 0.004 0.000 0.254 121 N C -0.629 174.931 175.510 0.084 0.000 0.979 121 N CA -0.484 52.604 53.050 0.063 0.000 0.930 121 N CB 0.899 39.467 38.487 0.135 0.000 1.152 121 N HN 0.589 nan 8.380 nan 0.000 0.505 122 R N 3.268 123.804 120.500 0.060 0.000 2.255 122 R HA 0.545 4.887 4.340 0.004 0.000 0.326 122 R C -0.486 175.858 176.300 0.073 0.000 0.986 122 R CA -0.577 55.561 56.100 0.063 0.000 0.847 122 R CB 1.108 31.431 30.300 0.038 0.000 1.111 122 R HN 0.502 nan 8.270 nan 0.000 0.452 123 I N 1.692 122.310 120.570 0.081 0.000 2.545 123 I HA 0.258 4.430 4.170 0.004 0.000 0.292 123 I C -0.344 175.785 176.117 0.021 0.000 1.040 123 I CA -0.702 60.640 61.300 0.069 0.000 1.068 123 I CB 2.341 40.403 38.000 0.104 0.000 1.251 123 I HN 0.423 nan 8.210 nan 0.000 0.424 124 E N 6.188 126.390 120.200 0.004 0.000 2.158 124 E HA 0.644 4.996 4.350 0.004 0.000 0.271 124 E C -1.167 175.402 176.600 -0.053 0.000 0.911 124 E CA -0.744 55.634 56.400 -0.037 0.000 0.767 124 E CB 2.789 32.475 29.700 -0.022 0.000 1.120 124 E HN 0.410 nan 8.360 nan 0.000 0.405 125 L N 2.561 123.715 121.223 -0.116 0.000 2.365 125 L HA 0.546 4.889 4.340 0.004 0.000 0.273 125 L C -1.274 175.523 176.870 -0.122 0.000 1.000 125 L CA -0.673 54.088 54.840 -0.132 0.000 0.819 125 L CB 1.388 43.310 42.059 -0.228 0.000 1.284 125 L HN 0.418 nan 8.230 nan 0.000 0.418 126 K N 3.243 123.617 120.400 -0.042 0.000 2.463 126 K HA 0.686 5.008 4.320 0.004 0.000 0.255 126 K C -0.867 175.811 176.600 0.131 0.000 0.942 126 K CA -0.582 55.716 56.287 0.019 0.000 0.814 126 K CB 1.892 34.409 32.500 0.028 0.000 1.122 126 K HN 0.788 nan 8.250 nan 0.000 0.425 127 G N 4.749 113.675 108.800 0.211 0.000 2.470 127 G HA2 0.643 4.606 3.960 0.004 0.000 0.320 127 G HA3 0.643 4.606 3.960 0.004 0.000 0.320 127 G C -0.725 174.434 174.900 0.432 0.000 1.245 127 G CA -0.727 44.678 45.100 0.507 0.000 0.935 127 G HN 0.677 nan 8.290 nan 0.000 0.476 128 I N -1.272 119.519 120.570 0.370 0.000 3.074 128 I HA 0.686 4.858 4.170 0.004 0.000 0.310 128 I C -0.453 175.673 176.117 0.014 0.000 1.153 128 I CA -1.047 60.371 61.300 0.197 0.000 0.993 128 I CB 2.637 40.693 38.000 0.093 0.000 1.237 128 I HN 0.427 nan 8.210 nan 0.000 0.443 129 D N 0.989 121.394 120.400 0.008 0.000 3.012 129 D HA -0.200 4.442 4.640 0.004 0.000 0.222 129 D C -0.504 175.674 176.300 -0.203 0.000 1.167 129 D CA 1.138 55.086 54.000 -0.086 0.000 0.854 129 D CB -1.366 39.363 40.800 -0.118 0.000 1.107 129 D HN 0.446 nan 8.370 nan 0.000 0.421 130 F N 0.834 120.803 119.950 0.031 0.000 2.450 130 F HA 0.184 4.713 4.527 0.003 0.000 0.339 130 F C 1.723 177.522 175.800 -0.002 0.000 1.146 130 F CA 0.086 58.084 58.000 -0.004 0.000 1.267 130 F CB 0.628 39.609 39.000 -0.031 0.000 1.178 130 F HN -0.409 nan 8.300 nan 0.000 0.585 131 K N 2.325 122.818 120.400 0.155 0.000 2.258 131 K HA 0.031 4.353 4.320 0.004 0.000 0.284 131 K C 1.132 177.781 176.600 0.081 0.000 1.051 131 K CA -0.274 56.064 56.287 0.086 0.000 0.923 131 K CB 1.171 33.701 32.500 0.050 0.000 1.046 131 K HN 0.739 nan 8.250 nan 0.000 0.474 132 E N 2.950 123.190 120.200 0.066 0.000 2.097 132 E HA -0.257 4.095 4.350 0.004 0.000 0.196 132 E C 0.307 176.920 176.600 0.022 0.000 1.000 132 E CA 1.878 58.310 56.400 0.054 0.000 0.804 132 E CB 0.198 29.929 29.700 0.052 0.000 0.740 132 E HN 0.681 nan 8.360 nan 0.000 0.454 133 D N -0.300 120.112 120.400 0.020 0.000 2.788 133 D HA 0.178 4.820 4.640 0.004 0.000 0.289 133 D C 0.448 176.750 176.300 0.003 0.000 1.340 133 D CA -0.131 53.873 54.000 0.006 0.000 0.831 133 D CB 0.094 40.901 40.800 0.011 0.000 1.103 133 D HN 0.172 nan 8.370 nan 0.000 0.476 134 G N 0.384 109.187 108.800 0.005 0.000 2.553 134 G HA2 0.004 3.967 3.960 0.004 0.000 0.278 134 G HA3 0.004 3.967 3.960 0.004 0.000 0.278 134 G C 0.953 175.834 174.900 -0.031 0.000 1.349 134 G CA -0.514 44.589 45.100 0.005 0.000 1.037 134 G HN 0.054 nan 8.290 nan 0.000 0.508 135 N N -0.928 117.755 118.700 -0.027 0.000 2.381 135 N HA -0.076 4.666 4.740 0.004 0.000 0.182 135 N C 1.952 177.368 175.510 -0.157 0.000 1.025 135 N CA 0.641 53.658 53.050 -0.056 0.000 0.888 135 N CB -0.002 38.477 38.487 -0.013 0.000 0.965 135 N HN 0.317 nan 8.380 nan 0.000 0.438 136 I N 0.701 121.136 120.570 -0.224 0.000 2.405 136 I HA -0.045 4.127 4.170 0.004 0.000 0.236 136 I C 2.171 177.964 176.117 -0.541 0.000 1.071 136 I CA 0.542 61.577 61.300 -0.441 0.000 1.398 136 I CB -0.542 37.092 38.000 -0.610 0.000 1.162 136 I HN -0.060 nan 8.210 nan 0.000 0.432 137 L N 0.278 121.252 121.223 -0.414 0.000 2.191 137 L HA -0.088 4.254 4.340 0.004 0.000 0.212 137 L C 2.138 178.816 176.870 -0.320 0.000 1.103 137 L CA 1.239 55.832 54.840 -0.411 0.000 0.769 137 L CB -0.944 40.991 42.059 -0.207 0.000 0.908 137 L HN 0.421 nan 8.230 nan 0.000 0.438 138 G N -2.800 105.881 108.800 -0.199 0.000 2.985 138 G HA2 -0.065 3.898 3.960 0.004 0.000 0.209 138 G HA3 -0.065 3.898 3.960 0.004 0.000 0.209 138 G C 0.271 175.167 174.900 -0.007 0.000 1.165 138 G CA -0.284 44.774 45.100 -0.069 0.000 0.776 138 G HN 0.542 nan 8.290 nan 0.000 0.541 139 H N -0.241 118.759 119.070 -0.116 0.000 2.680 139 H HA -0.113 4.445 4.556 0.004 0.000 0.328 139 H C 0.542 175.838 175.328 -0.053 0.000 1.139 139 H CA 1.249 57.237 56.048 -0.100 0.000 1.124 139 H CB -1.106 28.596 29.762 -0.101 0.000 1.584 139 H HN 0.486 nan 8.280 nan 0.000 0.410 140 K N 0.761 121.170 120.400 0.015 0.000 2.414 140 K HA 0.295 4.618 4.320 0.004 0.000 0.204 140 K C 0.704 177.326 176.600 0.036 0.000 1.026 140 K CA -0.064 56.240 56.287 0.028 0.000 1.108 140 K CB 1.197 33.704 32.500 0.012 0.000 0.855 140 K HN 0.162 nan 8.250 nan 0.000 0.517 141 L N 1.951 123.195 121.223 0.035 0.000 2.307 141 L HA 0.241 4.583 4.340 0.004 0.000 0.282 141 L C 0.342 177.276 176.870 0.106 0.000 1.051 141 L CA -0.615 54.259 54.840 0.056 0.000 0.804 141 L CB 1.148 43.207 42.059 0.000 0.000 1.197 141 L HN 0.102 nan 8.230 nan 0.000 0.431 142 E N 1.047 121.316 120.200 0.115 0.000 2.404 142 E HA -0.058 4.294 4.350 0.004 0.000 0.261 142 E C -0.990 175.736 176.600 0.211 0.000 1.074 142 E CA -0.090 56.398 56.400 0.147 0.000 0.917 142 E CB 0.632 30.401 29.700 0.115 0.000 0.965 142 E HN 0.320 nan 8.360 nan 0.000 0.433 143 Y N 4.555 124.916 120.300 0.101 0.000 2.636 143 Y HA 0.092 4.646 4.550 0.006 0.000 0.334 143 Y C -0.761 175.218 175.900 0.132 0.000 1.286 143 Y CA -0.286 57.888 58.100 0.124 0.000 1.688 143 Y CB -0.884 37.630 38.460 0.091 0.000 1.662 143 Y HN 0.503 nan 8.280 nan 0.000 0.465 144 N N 1.046 119.742 118.700 -0.007 0.000 3.277 144 N HA 0.383 5.126 4.740 0.004 0.000 0.278 144 N C -2.354 173.243 175.510 0.146 0.000 1.544 144 N CA -1.042 52.017 53.050 0.015 0.000 0.869 144 N CB 1.303 39.827 38.487 0.063 0.000 1.584 144 N HN 0.130 nan 8.380 nan 0.000 0.564 145 Y N -1.038 119.263 120.300 0.001 0.000 2.480 145 Y HA 0.452 5.003 4.550 0.002 0.000 0.329 145 Y C -1.223 174.693 175.900 0.027 0.000 1.127 145 Y CA -0.568 57.553 58.100 0.036 0.000 1.037 145 Y CB 1.604 40.079 38.460 0.025 0.000 1.320 145 Y HN 0.833 nan 8.280 nan 0.000 0.446 146 N N 0.577 119.214 118.700 -0.105 0.000 2.776 146 N HA 0.612 5.355 4.740 0.004 0.000 0.319 146 N C -0.729 174.801 175.510 0.034 0.000 1.316 146 N CA -0.819 52.218 53.050 -0.021 0.000 0.890 146 N CB 0.953 39.394 38.487 -0.076 0.000 1.165 146 N HN 0.416 nan 8.380 nan 0.000 0.596 147 S N -0.814 114.892 115.700 0.011 0.000 2.414 147 S HA 0.367 4.839 4.470 0.004 0.000 0.267 147 S C -1.210 173.377 174.600 -0.022 0.000 1.165 147 S CA -0.220 57.992 58.200 0.020 0.000 1.028 147 S CB 0.056 63.264 63.200 0.013 0.000 1.154 147 S HN 0.643 nan 8.310 nan 0.000 0.472 148 D N 0.018 120.396 120.400 -0.036 0.000 10.123 148 D HA -0.086 4.556 4.640 0.004 0.000 0.269 148 D C -1.891 174.335 176.300 -0.123 0.000 2.825 148 D CA -0.367 53.599 54.000 -0.057 0.000 2.769 148 D CB -0.277 40.502 40.800 -0.034 0.000 1.580 148 D HN 0.418 nan 8.370 nan 0.000 0.794 149 N N 0.662 119.248 118.700 -0.190 0.000 2.513 149 N HA 0.390 5.132 4.740 0.004 0.000 0.274 149 N C -0.236 174.949 175.510 -0.542 0.000 1.189 149 N CA -0.139 52.677 53.050 -0.390 0.000 0.975 149 N CB 1.390 39.454 38.487 -0.706 0.000 1.157 149 N HN 0.149 nan 8.380 nan 0.000 0.465 150 V N 2.770 122.346 119.914 -0.563 0.000 2.347 150 V HA 0.254 4.376 4.120 0.004 0.000 0.280 150 V C -0.841 175.001 176.094 -0.420 0.000 1.021 150 V CA -0.583 61.412 62.300 -0.507 0.000 0.847 150 V CB -0.213 31.255 31.823 -0.593 0.000 0.990 150 V HN 0.450 nan 8.190 nan 0.000 0.444 151 Y N 5.191 125.522 120.300 0.052 0.000 2.326 151 Y HA 0.626 5.176 4.550 -0.001 0.000 0.337 151 Y C 0.297 176.187 175.900 -0.016 0.000 1.023 151 Y CA -0.584 57.530 58.100 0.023 0.000 1.143 151 Y CB 1.255 39.726 38.460 0.019 0.000 1.183 151 Y HN 0.443 nan 8.280 nan 0.000 0.485 152 I N 5.529 126.086 120.570 -0.022 0.000 2.433 152 I HA 0.527 4.699 4.170 0.004 0.000 0.292 152 I C -0.511 175.560 176.117 -0.077 0.000 1.001 152 I CA -0.764 60.468 61.300 -0.114 0.000 1.119 152 I CB 1.408 39.210 38.000 -0.330 0.000 1.289 152 I HN 0.553 nan 8.210 nan 0.000 0.438 153 M N 4.022 123.604 119.600 -0.030 0.000 2.631 153 M HA 0.801 5.283 4.480 0.004 0.000 0.288 153 M C -0.607 175.666 176.300 -0.045 0.000 1.260 153 M CA -0.912 54.385 55.300 -0.006 0.000 0.842 153 M CB 1.924 34.532 32.600 0.013 0.000 1.743 153 M HN 0.472 nan 8.290 nan 0.000 0.461 154 A N 0.488 123.296 122.820 -0.020 0.000 2.407 154 A HA 0.287 4.609 4.320 0.004 0.000 0.248 154 A C -0.552 176.997 177.584 -0.058 0.000 1.082 154 A CA -0.036 51.968 52.037 -0.053 0.000 0.785 154 A CB 0.019 19.014 19.000 -0.008 0.000 1.020 154 A HN 0.805 nan 8.150 nan 0.000 0.489 155 D N 1.302 121.646 120.400 -0.093 0.000 2.514 155 D HA 0.234 4.876 4.640 0.004 0.000 0.267 155 D C 0.294 176.567 176.300 -0.046 0.000 1.165 155 D CA -0.188 53.773 54.000 -0.065 0.000 0.958 155 D CB 0.493 41.244 40.800 -0.082 0.000 0.992 155 D HN 0.480 nan 8.370 nan 0.000 0.506 156 K N 0.967 121.354 120.400 -0.021 0.000 2.668 156 K HA 0.038 4.360 4.320 0.004 0.000 0.204 156 K C 1.250 177.851 176.600 0.002 0.000 1.016 156 K CA 0.440 56.724 56.287 -0.005 0.000 1.131 156 K CB 0.306 32.808 32.500 0.004 0.000 0.891 156 K HN 0.277 nan 8.250 nan 0.000 0.499 157 Q N -1.101 118.698 119.800 -0.001 0.000 2.360 157 Q HA 0.113 4.455 4.340 0.004 0.000 0.261 157 Q C 0.525 176.531 176.000 0.010 0.000 0.802 157 Q CA 0.356 56.163 55.803 0.006 0.000 0.983 157 Q CB 0.746 29.487 28.738 0.004 0.000 1.211 157 Q HN 0.088 nan 8.270 nan 0.000 0.523 158 K N 1.021 121.424 120.400 0.005 0.000 2.397 158 K HA 0.090 4.412 4.320 0.004 0.000 0.202 158 K C 0.010 176.622 176.600 0.021 0.000 1.022 158 K CA -0.039 56.256 56.287 0.013 0.000 1.141 158 K CB 0.207 32.710 32.500 0.005 0.000 0.857 158 K HN 0.066 nan 8.250 nan 0.000 0.514 159 N N 0.714 119.425 118.700 0.018 0.000 2.716 159 N HA -0.192 4.550 4.740 0.004 0.000 0.250 159 N C -0.548 174.998 175.510 0.061 0.000 1.033 159 N CA 1.041 54.118 53.050 0.046 0.000 0.727 159 N CB -0.893 37.636 38.487 0.071 0.000 0.950 159 N HN 0.465 nan 8.380 nan 0.000 0.541 160 G N -1.088 107.661 108.800 -0.084 0.000 2.976 160 G HA2 0.730 4.693 3.960 0.004 0.000 0.276 160 G HA3 0.730 4.693 3.960 0.004 0.000 0.276 160 G C -0.646 173.924 174.900 -0.550 0.000 1.207 160 G CA -0.292 44.586 45.100 -0.370 0.000 0.803 160 G HN 0.594 nan 8.290 nan 0.000 0.572 161 I N -2.745 117.399 120.570 -0.710 0.000 2.969 161 I HA 0.811 4.983 4.170 0.004 0.000 0.307 161 I C -1.365 174.594 176.117 -0.265 0.000 1.149 161 I CA -1.269 59.728 61.300 -0.505 0.000 1.008 161 I CB 2.600 40.178 38.000 -0.703 0.000 1.232 161 I HN 0.246 nan 8.210 nan 0.000 0.435 162 K N 2.783 123.100 120.400 -0.139 0.000 2.292 162 K HA 0.778 5.101 4.320 0.004 0.000 0.257 162 K C -1.441 175.169 176.600 0.016 0.000 0.940 162 K CA -0.712 55.556 56.287 -0.031 0.000 0.811 162 K CB 2.657 35.158 32.500 0.002 0.000 1.120 162 K HN 0.455 nan 8.250 nan 0.000 0.428 163 V N 2.798 122.762 119.914 0.082 0.000 2.709 163 V HA 0.466 4.588 4.120 0.004 0.000 0.308 163 V C -0.952 175.242 176.094 0.167 0.000 1.062 163 V CA -1.039 61.355 62.300 0.156 0.000 0.901 163 V CB 2.069 34.029 31.823 0.228 0.000 1.003 163 V HN 0.767 nan 8.190 nan 0.000 0.425 164 N N 3.542 122.361 118.700 0.198 0.000 2.235 164 N HA 0.827 5.570 4.740 0.004 0.000 0.293 164 N C -1.125 174.536 175.510 0.251 0.000 1.083 164 N CA -0.295 52.764 53.050 0.017 0.000 0.801 164 N CB 2.875 41.298 38.487 -0.107 0.000 1.559 164 N HN 0.691 nan 8.380 nan 0.000 0.472 165 F N -1.719 118.170 119.950 -0.102 0.000 2.807 165 F HA 0.539 5.069 4.527 0.004 0.000 0.316 165 F C -1.394 174.348 175.800 -0.097 0.000 1.162 165 F CA -1.122 56.848 58.000 -0.051 0.000 0.910 165 F CB 1.233 40.175 39.000 -0.096 0.000 1.314 165 F HN 0.015 nan 8.300 nan 0.000 0.454 166 K N 2.071 122.535 120.400 0.107 0.000 2.221 166 K HA 0.680 5.002 4.320 0.004 0.000 0.258 166 K C -1.381 175.242 176.600 0.038 0.000 0.944 166 K CA -0.866 55.428 56.287 0.013 0.000 0.823 166 K CB 2.238 34.738 32.500 -0.001 0.000 1.113 166 K HN 0.454 nan 8.250 nan 0.000 0.431 167 I N 2.936 123.483 120.570 -0.039 0.000 2.404 167 I HA 0.326 4.498 4.170 0.004 0.000 0.293 167 I C -0.094 175.858 176.117 -0.275 0.000 0.992 167 I CA -0.705 60.486 61.300 -0.181 0.000 1.149 167 I CB 1.570 39.441 38.000 -0.215 0.000 1.315 167 I HN 0.489 nan 8.210 nan 0.000 0.446 168 R N 5.294 125.617 120.500 -0.294 0.000 2.239 168 R HA 0.359 4.701 4.340 0.004 0.000 0.332 168 R C -0.546 175.596 176.300 -0.263 0.000 0.988 168 R CA -0.710 55.263 56.100 -0.211 0.000 0.859 168 R CB 0.936 31.172 30.300 -0.106 0.000 1.148 168 R HN 0.485 nan 8.270 nan 0.000 0.482 169 H N 1.638 120.690 119.070 -0.030 0.000 2.582 169 H HA 0.145 4.704 4.556 0.006 0.000 0.345 169 H C 0.061 175.386 175.328 -0.004 0.000 1.104 169 H CA -0.159 55.872 56.048 -0.029 0.000 1.390 169 H CB 0.924 30.722 29.762 0.060 0.000 1.461 169 H HN 0.351 nan 8.280 nan 0.000 0.551 170 N N 3.066 121.839 118.700 0.122 0.000 2.444 170 N HA 0.160 4.902 4.740 0.004 0.000 0.271 170 N C 0.315 175.879 175.510 0.090 0.000 1.069 170 N CA -0.196 52.903 53.050 0.081 0.000 0.965 170 N CB 1.301 39.824 38.487 0.060 0.000 1.092 170 N HN 0.407 nan 8.380 nan 0.000 0.476 171 I N 1.364 121.977 120.570 0.072 0.000 2.532 171 I HA 0.082 4.255 4.170 0.004 0.000 0.292 171 I C 1.972 178.121 176.117 0.053 0.000 1.014 171 I CA -0.313 61.023 61.300 0.061 0.000 1.340 171 I CB 0.910 38.941 38.000 0.052 0.000 1.422 171 I HN 0.574 nan 8.210 nan 0.000 0.528 172 E N 3.266 123.496 120.200 0.050 0.000 2.265 172 E HA -0.233 4.119 4.350 0.004 0.000 0.196 172 E C 1.295 177.918 176.600 0.037 0.000 0.996 172 E CA 1.510 57.938 56.400 0.047 0.000 0.832 172 E CB -0.692 29.035 29.700 0.046 0.000 0.756 172 E HN 0.862 nan 8.360 nan 0.000 0.491 173 D N -2.099 118.321 120.400 0.033 0.000 2.349 173 D HA 0.233 4.875 4.640 0.004 0.000 0.224 173 D C 1.468 177.784 176.300 0.026 0.000 1.029 173 D CA 0.998 55.014 54.000 0.027 0.000 0.879 173 D CB -0.009 40.806 40.800 0.024 0.000 0.906 173 D HN 0.785 nan 8.370 nan 0.000 0.528 174 G N -0.810 108.008 108.800 0.030 0.000 2.213 174 G HA2 -0.266 3.696 3.960 0.004 0.000 0.226 174 G HA3 -0.266 3.696 3.960 0.004 0.000 0.226 174 G C 0.467 175.383 174.900 0.026 0.000 0.992 174 G CA 0.323 45.439 45.100 0.027 0.000 0.632 174 G HN 0.598 nan 8.290 nan 0.000 0.511 175 S N -1.329 114.389 115.700 0.029 0.000 2.598 175 S HA 0.736 5.209 4.470 0.004 0.000 0.267 175 S C 0.259 174.881 174.600 0.036 0.000 1.189 175 S CA 0.376 58.593 58.200 0.029 0.000 1.010 175 S CB 1.322 64.539 63.200 0.029 0.000 1.084 175 S HN 0.926 nan 8.310 nan 0.000 0.541 176 V N 1.807 121.744 119.914 0.038 0.000 2.709 176 V HA 0.455 4.578 4.120 0.004 0.000 0.308 176 V C -0.984 175.151 176.094 0.068 0.000 1.062 176 V CA -0.648 61.680 62.300 0.046 0.000 0.901 176 V CB 1.826 33.662 31.823 0.021 0.000 1.003 176 V HN 0.831 nan 8.190 nan 0.000 0.425 177 Q N 3.685 123.551 119.800 0.111 0.000 2.400 177 Q HA 0.514 4.856 4.340 0.004 0.000 0.255 177 Q C -1.064 175.037 176.000 0.168 0.000 1.008 177 Q CA -0.313 55.588 55.803 0.163 0.000 0.841 177 Q CB 1.373 30.244 28.738 0.223 0.000 1.220 177 Q HN 0.672 nan 8.270 nan 0.000 0.474 178 L N 3.360 124.648 121.223 0.109 0.000 2.416 178 L HA 0.640 4.982 4.340 0.004 0.000 0.272 178 L C -0.884 176.017 176.870 0.051 0.000 1.161 178 L CA 0.409 55.276 54.840 0.046 0.000 0.845 178 L CB 0.886 42.958 42.059 0.021 0.000 1.119 178 L HN 0.732 nan 8.230 nan 0.000 0.464 179 A N 4.707 127.493 122.820 -0.057 0.000 2.431 179 A HA 0.421 4.743 4.320 0.004 0.000 0.318 179 A C -0.900 176.595 177.584 -0.148 0.000 1.330 179 A CA -0.716 51.147 52.037 -0.290 0.000 0.804 179 A CB -0.054 18.762 19.000 -0.306 0.000 1.135 179 A HN 0.707 nan 8.150 nan 0.000 0.483 180 D N 2.196 122.519 120.400 -0.129 0.000 2.316 180 D HA 0.278 4.921 4.640 0.004 0.000 0.245 180 D C -0.640 175.585 176.300 -0.124 0.000 1.171 180 D CA 0.593 54.571 54.000 -0.037 0.000 0.856 180 D CB 0.707 41.592 40.800 0.142 0.000 1.090 180 D HN 0.553 nan 8.370 nan 0.000 0.476 181 H N 1.684 120.414 119.070 -0.567 0.000 2.488 181 H HA 0.300 4.859 4.556 0.006 0.000 0.322 181 H C -0.729 174.149 175.328 -0.750 0.000 1.078 181 H CA -0.246 55.401 56.048 -0.669 0.000 1.260 181 H CB 0.527 29.492 29.762 -1.329 0.000 1.425 181 H HN 0.284 nan 8.280 nan 0.000 0.471 182 Y N 1.408 121.659 120.300 -0.082 0.000 2.350 182 Y HA 0.339 4.893 4.550 0.006 0.000 0.338 182 Y C 0.038 175.948 175.900 0.016 0.000 0.961 182 Y CA -0.700 57.402 58.100 0.004 0.000 1.100 182 Y CB 1.722 40.232 38.460 0.082 0.000 1.179 182 Y HN 0.549 nan 8.280 nan 0.000 0.454 183 Q N 3.875 123.770 119.800 0.158 0.000 2.359 183 Q HA 0.500 4.842 4.340 0.004 0.000 0.274 183 Q C -1.697 174.377 176.000 0.124 0.000 1.074 183 Q CA -0.952 54.944 55.803 0.156 0.000 0.810 183 Q CB 2.443 31.311 28.738 0.216 0.000 1.342 183 Q HN 0.804 nan 8.270 nan 0.000 0.427 184 Q N 2.299 122.161 119.800 0.104 0.000 2.347 184 Q HA 0.596 4.938 4.340 0.004 0.000 0.271 184 Q C -1.597 174.434 176.000 0.051 0.000 1.064 184 Q CA -0.910 54.922 55.803 0.049 0.000 0.800 184 Q CB 1.915 30.680 28.738 0.046 0.000 1.304 184 Q HN 0.552 nan 8.270 nan 0.000 0.438 185 N N 1.243 119.916 118.700 -0.045 0.000 2.258 185 N HA 0.592 5.335 4.740 0.004 0.000 0.299 185 N C -1.662 173.825 175.510 -0.038 0.000 1.047 185 N CA -0.354 52.690 53.050 -0.011 0.000 0.814 185 N CB 2.431 40.827 38.487 -0.151 0.000 1.413 185 N HN 0.764 nan 8.380 nan 0.000 0.478 186 T N -1.507 113.169 114.554 0.202 0.000 2.952 186 T HA 0.594 4.946 4.350 0.004 0.000 0.305 186 T C -3.155 171.761 174.700 0.360 0.000 1.064 186 T CA -2.033 60.207 62.100 0.232 0.000 1.008 186 T CB 2.317 71.267 68.868 0.136 0.000 1.078 186 T HN 0.120 nan 8.240 nan 0.000 0.459 187 P HA 0.349 nan 4.420 nan 0.000 0.275 187 P C 0.643 178.049 177.300 0.176 0.000 1.228 187 P CA -0.560 62.694 63.100 0.256 0.000 0.786 187 P CB 1.126 32.922 31.700 0.161 0.000 0.927 188 I N 0.697 121.357 120.570 0.148 0.000 2.406 188 I HA -0.004 4.168 4.170 0.004 0.000 0.249 188 I C 1.719 177.880 176.117 0.073 0.000 1.122 188 I CA 0.964 62.325 61.300 0.101 0.000 1.431 188 I CB -0.538 37.512 38.000 0.083 0.000 1.087 188 I HN 0.435 nan 8.210 nan 0.000 0.424 189 G N -0.231 108.607 108.800 0.064 0.000 2.563 189 G HA2 0.274 4.236 3.960 0.004 0.000 0.283 189 G HA3 0.274 4.236 3.960 0.004 0.000 0.283 189 G C 0.532 175.459 174.900 0.045 0.000 1.309 189 G CA 0.486 45.613 45.100 0.046 0.000 1.022 189 G HN 0.288 nan 8.290 nan 0.000 0.501 190 D N -1.093 119.327 120.400 0.033 0.000 2.327 190 D HA 0.334 4.976 4.640 0.004 0.000 0.205 190 D C 1.499 177.814 176.300 0.024 0.000 0.989 190 D CA 0.645 54.663 54.000 0.030 0.000 0.873 190 D CB -0.425 40.389 40.800 0.024 0.000 0.955 190 D HN 0.800 nan 8.370 nan 0.000 0.515 191 G N 1.324 110.134 108.800 0.017 0.000 2.568 191 G HA2 0.364 4.327 3.960 0.004 0.000 0.231 191 G HA3 0.364 4.327 3.960 0.004 0.000 0.231 191 G C -2.117 172.785 174.900 0.004 0.000 1.261 191 G CA -0.250 44.853 45.100 0.006 0.000 0.855 191 G HN 0.300 nan 8.290 nan 0.000 0.576 192 P HA 0.330 nan 4.420 nan 0.000 0.275 192 P C 0.031 177.318 177.300 -0.021 0.000 1.228 192 P CA -0.313 62.785 63.100 -0.004 0.000 0.786 192 P CB 1.269 32.964 31.700 -0.009 0.000 0.927 193 V N -0.082 119.828 119.914 -0.007 0.000 3.113 193 V HA 0.544 4.666 4.120 0.004 0.000 0.316 193 V C -0.443 175.650 176.094 -0.001 0.000 1.125 193 V CA -1.283 60.992 62.300 -0.042 0.000 1.026 193 V CB 1.661 33.458 31.823 -0.044 0.000 1.080 193 V HN 0.235 nan 8.190 nan 0.000 0.444 194 L N 2.488 123.695 121.223 -0.026 0.000 2.260 194 L HA 0.470 4.813 4.340 0.004 0.000 0.289 194 L C -0.521 176.409 176.870 0.101 0.000 1.057 194 L CA -0.273 54.562 54.840 -0.007 0.000 0.811 194 L CB 1.045 43.047 42.059 -0.094 0.000 1.184 194 L HN 0.503 nan 8.230 nan 0.000 0.429 195 L N 6.668 127.936 121.223 0.075 0.000 2.255 195 L HA 0.418 4.761 4.340 0.004 0.000 0.289 195 L C -1.886 175.044 176.870 0.100 0.000 1.046 195 L CA -1.656 53.230 54.840 0.077 0.000 0.816 195 L CB 1.026 43.114 42.059 0.049 0.000 1.197 195 L HN 0.393 nan 8.230 nan 0.000 0.427 196 P HA 0.222 nan 4.420 nan 0.000 0.282 196 P C -1.005 176.442 177.300 0.246 0.000 1.259 196 P CA -0.676 62.605 63.100 0.302 0.000 0.826 196 P CB 1.355 33.263 31.700 0.346 0.000 1.064 197 D N 0.797 121.346 120.400 0.249 0.000 2.361 197 D HA 0.076 4.719 4.640 0.004 0.000 0.239 197 D C 0.327 176.690 176.300 0.106 0.000 1.200 197 D CA 0.281 54.319 54.000 0.064 0.000 0.915 197 D CB 0.121 40.885 40.800 -0.061 0.000 1.170 197 D HN 0.257 nan 8.370 nan 0.000 0.444 198 N N 1.818 120.573 118.700 0.091 0.000 2.357 198 N HA 0.011 4.754 4.740 0.004 0.000 0.257 198 N C 0.191 175.811 175.510 0.182 0.000 1.250 198 N CA 0.637 53.757 53.050 0.117 0.000 0.862 198 N CB 0.172 38.712 38.487 0.087 0.000 1.066 198 N HN 0.476 nan 8.380 nan 0.000 0.468 199 H N -0.801 118.305 119.070 0.061 0.000 2.883 199 H HA 0.395 4.953 4.556 0.002 0.000 0.277 199 H C -1.310 174.100 175.328 0.136 0.000 1.451 199 H CA -0.867 55.200 56.048 0.032 0.000 1.157 199 H CB 0.638 30.323 29.762 -0.128 0.000 1.851 199 H HN 0.520 nan 8.280 nan 0.000 0.566 200 Y N -0.348 119.914 120.300 -0.063 0.000 2.609 200 Y HA 0.693 5.244 4.550 0.002 0.000 0.342 200 Y C -1.540 174.244 175.900 -0.193 0.000 1.058 200 Y CA -1.485 56.451 58.100 -0.273 0.000 1.055 200 Y CB 1.475 39.675 38.460 -0.433 0.000 1.292 200 Y HN 0.500 nan 8.280 nan 0.000 0.476 201 L N 2.527 123.676 121.223 -0.122 0.000 2.295 201 L HA 0.531 4.873 4.340 0.004 0.000 0.285 201 L C -0.402 176.450 176.870 -0.031 0.000 1.035 201 L CA -0.868 53.886 54.840 -0.143 0.000 0.806 201 L CB 1.788 43.749 42.059 -0.163 0.000 1.214 201 L HN 0.700 nan 8.230 nan 0.000 0.426 202 S N 1.385 117.077 115.700 -0.014 0.000 2.438 202 S HA 0.509 4.981 4.470 0.004 0.000 0.293 202 S C -0.103 174.493 174.600 -0.008 0.000 1.141 202 S CA -0.510 57.716 58.200 0.042 0.000 1.080 202 S CB 1.217 64.473 63.200 0.093 0.000 0.978 202 S HN 0.575 nan 8.310 nan 0.000 0.479 203 T N 3.538 118.081 114.554 -0.018 0.000 2.893 203 T HA 0.601 4.954 4.350 0.004 0.000 0.291 203 T C -0.747 173.984 174.700 0.052 0.000 1.028 203 T CA -0.947 61.151 62.100 -0.003 0.000 0.995 203 T CB 1.560 70.388 68.868 -0.065 0.000 1.051 203 T HN 0.703 nan 8.240 nan 0.000 0.470 204 Q N 0.261 120.120 119.800 0.098 0.000 2.331 204 Q HA 0.800 5.143 4.340 0.004 0.000 0.272 204 Q C -1.633 174.442 176.000 0.124 0.000 1.062 204 Q CA -0.912 54.970 55.803 0.131 0.000 0.806 204 Q CB 1.981 30.811 28.738 0.154 0.000 1.312 204 Q HN 0.462 nan 8.270 nan 0.000 0.431 205 S N 0.790 116.559 115.700 0.114 0.000 2.538 205 S HA 0.891 5.363 4.470 0.004 0.000 0.288 205 S C -1.372 173.265 174.600 0.062 0.000 1.108 205 S CA -0.645 57.564 58.200 0.016 0.000 0.971 205 S CB 1.866 64.944 63.200 -0.204 0.000 1.041 205 S HN 0.808 nan 8.310 nan 0.000 0.483 206 A N 3.034 125.867 122.820 0.023 0.000 2.343 206 A HA 0.812 5.134 4.320 0.004 0.000 0.316 206 A C -0.999 176.567 177.584 -0.030 0.000 1.104 206 A CA -0.644 51.410 52.037 0.028 0.000 0.768 206 A CB 0.603 19.640 19.000 0.062 0.000 1.213 206 A HN 0.772 nan 8.150 nan 0.000 0.456 207 L N 2.321 123.498 121.223 -0.078 0.000 2.325 207 L HA 0.759 5.101 4.340 0.004 0.000 0.278 207 L C 0.462 177.304 176.870 -0.046 0.000 1.023 207 L CA -0.404 54.327 54.840 -0.182 0.000 0.811 207 L CB 1.893 43.599 42.059 -0.589 0.000 1.249 207 L HN 0.940 nan 8.230 nan 0.000 0.431 208 S N 1.485 117.244 115.700 0.099 0.000 2.688 208 S HA 0.687 5.159 4.470 0.004 0.000 0.275 208 S C -1.355 173.366 174.600 0.201 0.000 1.175 208 S CA -1.130 57.191 58.200 0.201 0.000 0.818 208 S CB 2.585 65.843 63.200 0.096 0.000 1.157 208 S HN 0.382 nan 8.310 nan 0.000 0.482 209 K N 0.858 121.332 120.400 0.122 0.000 2.318 209 K HA 0.484 4.807 4.320 0.004 0.000 0.249 209 K C -1.678 175.036 176.600 0.190 0.000 0.942 209 K CA -0.536 55.813 56.287 0.104 0.000 0.808 209 K CB 1.804 34.289 32.500 -0.025 0.000 1.189 209 K HN 0.793 nan 8.250 nan 0.000 0.428 210 D N 3.381 123.999 120.400 0.363 0.000 2.316 210 D HA 0.132 4.774 4.640 0.004 0.000 0.245 210 D C -1.446 174.873 176.300 0.030 0.000 1.171 210 D CA -2.039 52.000 54.000 0.066 0.000 0.856 210 D CB 1.196 41.913 40.800 -0.138 0.000 1.090 210 D HN 0.091 nan 8.370 nan 0.000 0.476 211 P HA -0.066 nan 4.420 nan 0.000 0.226 211 P C 0.379 177.666 177.300 -0.021 0.000 1.153 211 P CA 0.572 63.676 63.100 0.007 0.000 0.777 211 P CB 0.494 32.196 31.700 0.002 0.000 0.794 212 N N -0.222 118.446 118.700 -0.054 0.000 2.280 212 N HA 0.003 4.745 4.740 0.004 0.000 0.192 212 N C 0.338 175.786 175.510 -0.104 0.000 1.109 212 N CA 0.287 53.297 53.050 -0.066 0.000 0.855 212 N CB 0.225 38.673 38.487 -0.065 0.000 0.974 212 N HN 0.209 nan 8.380 nan 0.000 0.482 213 E N 1.354 121.449 120.200 -0.175 0.000 2.130 213 E HA 0.156 4.509 4.350 0.004 0.000 0.284 213 E C 0.417 176.931 176.600 -0.144 0.000 1.018 213 E CA -0.192 56.039 56.400 -0.281 0.000 0.817 213 E CB 0.656 29.901 29.700 -0.758 0.000 1.078 213 E HN -0.250 nan 8.360 nan 0.000 0.396 214 K N 3.330 123.687 120.400 -0.073 0.000 2.361 214 K HA 0.183 4.506 4.320 0.004 0.000 0.194 214 K C 0.158 176.780 176.600 0.037 0.000 1.032 214 K CA 0.139 56.424 56.287 -0.003 0.000 1.048 214 K CB 0.205 32.700 32.500 -0.008 0.000 0.842 214 K HN 0.418 nan 8.250 nan 0.000 0.526 215 R N 1.393 121.910 120.500 0.030 0.000 2.615 215 R HA 0.074 4.417 4.340 0.004 0.000 0.270 215 R C -0.044 176.391 176.300 0.224 0.000 1.081 215 R CA -0.533 55.626 56.100 0.097 0.000 1.154 215 R CB 0.293 30.638 30.300 0.074 0.000 1.063 215 R HN -0.083 nan 8.270 nan 0.000 0.519 216 D N 1.776 122.324 120.400 0.246 0.000 2.425 216 D HA 0.015 4.657 4.640 0.004 0.000 0.247 216 D C -0.500 176.085 176.300 0.474 0.000 1.147 216 D CA 0.677 54.891 54.000 0.357 0.000 0.879 216 D CB 0.416 41.423 40.800 0.346 0.000 1.179 216 D HN 0.539 nan 8.370 nan 0.000 0.456 217 H N 1.395 120.463 119.070 -0.002 0.000 2.981 217 H HA 0.485 5.043 4.556 0.004 0.000 0.327 217 H C -1.675 172.976 175.328 -1.127 0.000 1.342 217 H CA -1.116 54.640 56.048 -0.488 0.000 1.123 217 H CB 0.743 30.376 29.762 -0.215 0.000 1.851 217 H HN 0.440 nan 8.280 nan 0.000 0.531 218 M N 2.157 121.147 119.600 -1.017 0.000 2.324 218 M HA 0.458 4.940 4.480 0.004 0.000 0.288 218 M C -2.034 174.213 176.300 -0.090 0.000 1.097 218 M CA -0.788 54.156 55.300 -0.594 0.000 0.928 218 M CB 2.161 34.407 32.600 -0.589 0.000 1.648 218 M HN 0.382 nan 8.290 nan 0.000 0.460 219 V N 5.147 125.065 119.914 0.007 0.000 2.394 219 V HA 0.540 4.662 4.120 0.004 0.000 0.282 219 V C -0.870 175.241 176.094 0.029 0.000 1.031 219 V CA -0.695 61.613 62.300 0.013 0.000 0.881 219 V CB 1.434 33.272 31.823 0.024 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.451 220 L N 6.413 127.649 121.223 0.022 0.000 2.356 220 L HA 0.739 5.082 4.340 0.004 0.000 0.277 220 L C -1.093 175.742 176.870 -0.060 0.000 0.996 220 L CA -0.393 54.462 54.840 0.025 0.000 0.822 220 L CB 1.619 43.792 42.059 0.189 0.000 1.256 220 L HN 0.612 nan 8.230 nan 0.000 0.413 221 L N 4.687 125.860 121.223 -0.084 0.000 2.349 221 L HA 0.649 4.992 4.340 0.004 0.000 0.278 221 L C -1.013 175.735 176.870 -0.202 0.000 0.996 221 L CA 0.198 54.943 54.840 -0.160 0.000 0.825 221 L CB 1.506 43.512 42.059 -0.089 0.000 1.243 221 L HN 0.727 nan 8.230 nan 0.000 0.412 222 E N 4.196 124.169 120.200 -0.377 0.000 2.340 222 E HA 0.482 4.835 4.350 0.004 0.000 0.273 222 E C -1.779 174.479 176.600 -0.571 0.000 0.891 222 E CA -0.544 55.678 56.400 -0.296 0.000 0.757 222 E CB 2.369 31.967 29.700 -0.170 0.000 1.231 222 E HN 0.410 nan 8.360 nan 0.000 0.439 223 F N 0.892 120.844 119.950 0.003 0.000 2.529 223 F HA 0.452 4.983 4.527 0.007 0.000 0.320 223 F C -0.408 175.392 175.800 -0.001 0.000 1.118 223 F CA -0.834 57.175 58.000 0.016 0.000 0.915 223 F CB 1.754 40.768 39.000 0.023 0.000 1.161 223 F HN 0.063 nan 8.300 nan 0.000 0.445 224 V N 1.986 121.990 119.914 0.150 0.000 2.638 224 V HA 0.631 4.753 4.120 0.004 0.000 0.306 224 V C -0.632 175.475 176.094 0.022 0.000 1.052 224 V CA -0.641 61.687 62.300 0.048 0.000 0.885 224 V CB 2.238 34.053 31.823 -0.014 0.000 0.999 224 V HN 0.797 nan 8.190 nan 0.000 0.424 225 T N 3.463 117.995 114.554 -0.036 0.000 2.848 225 T HA 0.704 5.056 4.350 0.004 0.000 0.285 225 T C 0.080 174.638 174.700 -0.236 0.000 0.995 225 T CA -0.277 61.761 62.100 -0.103 0.000 0.970 225 T CB 1.756 70.591 68.868 -0.054 0.000 0.976 225 T HN 0.984 nan 8.240 nan 0.000 0.441 226 A N 2.362 124.926 122.820 -0.426 0.000 2.407 226 A HA 0.865 5.188 4.320 0.004 0.000 0.248 226 A C 0.380 177.686 177.584 -0.462 0.000 1.082 226 A CA -0.150 51.537 52.037 -0.583 0.000 0.785 226 A CB 0.064 18.304 19.000 -1.267 0.000 1.020 226 A HN 1.250 nan 8.150 nan 0.000 0.489 227 A N -0.299 122.183 122.820 -0.564 0.000 2.524 227 A HA 0.787 5.109 4.320 0.004 0.000 0.303 227 A C 0.657 177.826 177.584 -0.692 0.000 1.195 227 A CA 0.004 51.693 52.037 -0.581 0.000 0.651 227 A CB -0.073 18.546 19.000 -0.636 0.000 1.323 227 A HN 2.638 nan 8.150 nan 0.000 0.479 228 G N -1.459 107.104 108.800 -0.395 0.000 2.176 228 G HA2 -0.109 3.853 3.960 0.004 0.000 0.232 228 G HA3 -0.109 3.853 3.960 0.004 0.000 0.232 228 G C 0.058 174.978 174.900 0.034 0.000 0.986 228 G CA 0.504 45.574 45.100 -0.049 0.000 0.643 228 G HN 1.076 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.574 120.570 0.007 0.000 2.984 229 I HA 0.000 4.172 4.170 0.004 0.000 0.288 229 I CA 0.000 61.338 61.300 0.063 0.000 1.566 229 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494