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 3e0r_1_C DATA FIRST_RESID 4 DATA SEQUENCE NQIVRIIPTL KANNRKLNET FYIETLGXKA LLEESAFLSL GDQTGLEKLV DATA SEQUENCE LEEAPSXRTR KVEGRKKLAR LIVKVENPLE IEGILSKTDS IHRLYKGQNG DATA SEQUENCE YAFEIFSPED DLILIHAEDD IASLVEVGEK PEFQTDLASI SLSKFEISXE DATA SEQUENCE LHLPTDIESF LESSEIGASL DFIPAQGQDL TVDNTVTWDL SXLKFLVNEL DATA SEQUENCE DIASLRQKFE STEYFIPKSE KFFLGKDRNN VELWFEEV 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.529 175.510 0.031 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 4 N CB 0.000 38.425 38.487 -0.102 0.000 1.341 5 Q N 1.261 121.087 119.800 0.044 0.000 2.256 5 Q HA 0.385 4.721 4.340 -0.006 0.000 0.254 5 Q C -0.596 175.463 176.000 0.098 0.000 0.916 5 Q CA -0.201 55.638 55.803 0.060 0.000 0.932 5 Q CB 0.996 29.758 28.738 0.039 0.000 1.207 5 Q HN 0.237 nan 8.270 nan 0.000 0.426 6 I N 4.798 125.443 120.570 0.124 0.000 2.337 6 I HA 0.019 4.186 4.170 -0.006 0.000 0.291 6 I C 0.820 177.008 176.117 0.119 0.000 1.046 6 I CA -0.414 60.989 61.300 0.172 0.000 1.324 6 I CB 1.273 39.420 38.000 0.245 0.000 1.409 6 I HN 0.630 nan 8.210 nan 0.000 0.494 7 V N 5.829 125.806 119.914 0.105 0.000 2.599 7 V HA 0.082 4.199 4.120 -0.006 0.000 0.245 7 V C 0.864 176.981 176.094 0.038 0.000 1.046 7 V CA 0.982 63.319 62.300 0.061 0.000 1.065 7 V CB -0.311 31.542 31.823 0.050 0.000 0.703 7 V HN 0.763 nan 8.190 nan 0.000 0.464 8 R N -0.914 119.609 120.500 0.039 0.000 2.634 8 R HA 0.532 4.868 4.340 -0.006 0.000 0.263 8 R C -2.026 174.238 176.300 -0.061 0.000 1.060 8 R CA -0.564 55.527 56.100 -0.015 0.000 0.898 8 R CB 1.741 32.017 30.300 -0.041 0.000 1.253 8 R HN 0.170 nan 8.270 nan 0.000 0.461 9 I N 4.939 125.427 120.570 -0.136 0.000 2.389 9 I HA 0.414 4.580 4.170 -0.006 0.000 0.288 9 I C -0.490 175.471 176.117 -0.261 0.000 0.999 9 I CA -0.729 60.376 61.300 -0.325 0.000 1.129 9 I CB 1.856 39.632 38.000 -0.373 0.000 1.288 9 I HN 0.432 nan 8.210 nan 0.000 0.444 10 I N 8.375 128.761 120.570 -0.306 0.000 2.420 10 I HA 0.335 4.501 4.170 -0.006 0.000 0.282 10 I C -2.303 173.663 176.117 -0.251 0.000 1.019 10 I CA -1.831 59.331 61.300 -0.231 0.000 1.130 10 I CB 1.782 39.652 38.000 -0.217 0.000 1.262 10 I HN 0.295 nan 8.210 nan 0.000 0.454 11 P HA 0.223 nan 4.420 nan 0.000 0.282 11 P C -0.697 176.525 177.300 -0.129 0.000 1.249 11 P CA -0.353 62.654 63.100 -0.154 0.000 0.806 11 P CB 1.079 32.713 31.700 -0.110 0.000 0.984 12 T N 3.261 117.755 114.554 -0.100 0.000 2.770 12 T HA 0.416 4.762 4.350 -0.006 0.000 0.297 12 T C 0.099 174.800 174.700 0.002 0.000 0.997 12 T CA -0.380 61.690 62.100 -0.050 0.000 0.949 12 T CB -0.013 68.835 68.868 -0.034 0.000 0.941 12 T HN 0.183 nan 8.240 nan 0.000 0.457 13 L N 3.805 125.034 121.223 0.009 0.000 2.275 13 L HA 0.446 4.782 4.340 -0.006 0.000 0.288 13 L C 0.610 177.538 176.870 0.097 0.000 1.046 13 L CA -0.884 53.989 54.840 0.055 0.000 0.805 13 L CB 0.980 43.065 42.059 0.043 0.000 1.193 13 L HN 0.394 nan 8.230 nan 0.000 0.426 14 K N 2.483 122.974 120.400 0.152 0.000 2.270 14 K HA 0.603 4.919 4.320 -0.006 0.000 0.276 14 K C -0.270 176.499 176.600 0.282 0.000 1.023 14 K CA -0.243 56.182 56.287 0.231 0.000 0.955 14 K CB 1.281 33.938 32.500 0.262 0.000 0.975 14 K HN 0.692 nan 8.250 nan 0.000 0.471 15 A N 1.655 124.614 122.820 0.231 0.000 2.469 15 A HA 0.310 4.626 4.320 -0.006 0.000 0.299 15 A C 0.000 177.533 177.584 -0.085 0.000 1.098 15 A CA -0.673 51.368 52.037 0.006 0.000 0.737 15 A CB 1.459 20.465 19.000 0.011 0.000 1.312 15 A HN 0.757 nan 8.150 nan 0.000 0.414 16 N N 0.698 119.114 118.700 -0.473 0.000 2.523 16 N HA -0.020 4.716 4.740 -0.006 0.000 0.209 16 N C -0.028 175.378 175.510 -0.173 0.000 1.039 16 N CA 0.626 53.433 53.050 -0.405 0.000 1.002 16 N CB 0.184 38.057 38.487 -1.023 0.000 1.270 16 N HN 0.609 nan 8.380 nan 0.000 0.481 17 N N 1.168 119.742 118.700 -0.210 0.000 2.500 17 N HA 0.085 4.822 4.740 -0.006 0.000 0.236 17 N C 0.674 176.143 175.510 -0.069 0.000 1.022 17 N CA -0.069 52.912 53.050 -0.115 0.000 0.935 17 N CB 0.799 39.212 38.487 -0.123 0.000 1.147 17 N HN 0.269 nan 8.380 nan 0.000 0.512 18 R N 3.652 124.132 120.500 -0.033 0.000 2.096 18 R HA -0.083 4.253 4.340 -0.006 0.000 0.235 18 R C 1.366 177.676 176.300 0.016 0.000 1.127 18 R CA 1.556 57.655 56.100 -0.001 0.000 0.968 18 R CB 0.239 30.540 30.300 0.000 0.000 0.861 18 R HN 0.483 nan 8.270 nan 0.000 0.440 19 K N 0.287 120.689 120.400 0.003 0.000 2.032 19 K HA -0.172 4.144 4.320 -0.006 0.000 0.209 19 K C 2.125 178.736 176.600 0.018 0.000 1.048 19 K CA 1.724 58.017 56.287 0.011 0.000 0.927 19 K CB -0.264 32.235 32.500 -0.000 0.000 0.712 19 K HN 0.218 nan 8.250 nan 0.000 0.441 20 L N 1.345 122.565 121.223 -0.004 0.000 2.017 20 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 20 L C 2.182 179.072 176.870 0.033 0.000 1.073 20 L CA 1.090 55.926 54.840 -0.008 0.000 0.745 20 L CB -0.576 41.447 42.059 -0.061 0.000 0.894 20 L HN 0.290 nan 8.230 nan 0.000 0.432 21 N N -0.068 118.660 118.700 0.046 0.000 2.205 21 N HA -0.201 4.535 4.740 -0.006 0.000 0.186 21 N C 1.679 177.354 175.510 0.274 0.000 1.015 21 N CA 1.303 54.455 53.050 0.170 0.000 0.862 21 N CB -0.058 38.547 38.487 0.195 0.000 0.986 21 N HN 0.494 nan 8.380 nan 0.000 0.429 22 E N 0.202 120.504 120.200 0.170 0.000 2.072 22 E HA -0.080 4.266 4.350 -0.006 0.000 0.191 22 E C 1.717 178.392 176.600 0.125 0.000 0.985 22 E CA 0.998 57.488 56.400 0.150 0.000 0.801 22 E CB -0.063 29.689 29.700 0.086 0.000 0.750 22 E HN 0.308 nan 8.360 nan 0.000 0.452 23 T N 1.198 115.812 114.554 0.099 0.000 2.699 23 T HA -0.192 4.154 4.350 -0.006 0.000 0.268 23 T C 1.450 176.206 174.700 0.093 0.000 1.036 23 T CA 1.207 63.352 62.100 0.076 0.000 1.147 23 T CB -0.351 68.552 68.868 0.058 0.000 0.862 23 T HN 0.130 nan 8.240 nan 0.000 0.446 24 F N 0.821 120.729 119.950 -0.070 0.000 2.022 24 F HA -0.048 4.475 4.527 -0.007 0.000 0.293 24 F C 2.040 177.738 175.800 -0.171 0.000 1.142 24 F CA 1.057 58.949 58.000 -0.180 0.000 1.177 24 F CB -0.640 38.148 39.000 -0.353 0.000 0.982 24 F HN 0.121 nan 8.300 nan 0.000 0.473 25 Y N -0.034 120.284 120.300 0.031 0.000 2.314 25 Y HA -0.085 4.461 4.550 -0.006 0.000 0.293 25 Y C 2.278 178.104 175.900 -0.123 0.000 1.129 25 Y CA 1.565 59.591 58.100 -0.123 0.000 1.201 25 Y CB -0.424 38.056 38.460 0.032 0.000 0.999 25 Y HN 0.085 nan 8.280 nan 0.000 0.541 26 I N -0.932 119.687 120.570 0.083 0.000 2.681 26 I HA -0.095 4.071 4.170 -0.006 0.000 0.247 26 I C 1.882 177.995 176.117 -0.007 0.000 1.091 26 I CA 0.739 62.064 61.300 0.042 0.000 1.442 26 I CB -0.192 37.845 38.000 0.061 0.000 1.219 26 I HN 0.032 nan 8.210 nan 0.000 0.451 27 E N 0.345 120.542 120.200 -0.006 0.000 2.216 27 E HA -0.092 4.254 4.350 -0.006 0.000 0.192 27 E C 1.896 178.465 176.600 -0.052 0.000 0.988 27 E CA 1.361 57.750 56.400 -0.018 0.000 0.834 27 E CB 0.101 29.801 29.700 -0.000 0.000 0.772 27 E HN 0.441 nan 8.360 nan 0.000 0.479 28 T N 0.896 115.391 114.554 -0.099 0.000 2.925 28 T HA 0.083 4.429 4.350 -0.006 0.000 0.245 28 T C 1.821 176.409 174.700 -0.187 0.000 1.025 28 T CA 0.444 62.456 62.100 -0.146 0.000 1.149 28 T CB 0.073 68.837 68.868 -0.173 0.000 0.866 28 T HN 0.038 nan 8.240 nan 0.000 0.437 29 L N 0.570 121.621 121.223 -0.286 0.000 2.529 29 L HA 0.342 4.678 4.340 -0.006 0.000 0.223 29 L C 1.401 178.171 176.870 -0.167 0.000 1.113 29 L CA -0.049 54.631 54.840 -0.266 0.000 0.861 29 L CB -0.761 41.030 42.059 -0.447 0.000 1.012 29 L HN 0.501 nan 8.230 nan 0.000 0.461 33 A N 5.178 128.023 122.820 0.040 0.000 2.409 33 A HA 0.483 4.799 4.320 -0.006 0.000 0.267 33 A C 0.032 177.626 177.584 0.016 0.000 1.127 33 A CA -0.466 51.589 52.037 0.029 0.000 0.795 33 A CB -0.008 19.010 19.000 0.030 0.000 1.061 33 A HN 0.625 nan 8.150 nan 0.000 0.502 34 L N 2.655 123.883 121.223 0.007 0.000 2.812 34 L HA 0.503 4.839 4.340 -0.006 0.000 0.172 34 L C 0.848 177.719 176.870 0.002 0.000 1.892 34 L CA -1.091 53.748 54.840 -0.002 0.000 2.525 34 L CB -0.453 41.596 42.059 -0.017 0.000 2.930 34 L HN 0.671 nan 8.230 nan 0.000 0.625 35 L N -0.336 120.886 121.223 -0.001 0.000 2.476 35 L HA 0.328 4.664 4.340 -0.006 0.000 0.255 35 L C -1.024 175.855 176.870 0.016 0.000 1.218 35 L CA -0.350 54.494 54.840 0.007 0.000 0.819 35 L CB -0.019 42.043 42.059 0.006 0.000 1.119 35 L HN 0.556 nan 8.230 nan 0.000 0.485 36 E N 0.020 120.235 120.200 0.024 0.000 2.331 36 E HA 0.270 4.616 4.350 -0.006 0.000 0.243 36 E C -1.241 175.387 176.600 0.047 0.000 0.925 36 E CA -0.352 56.072 56.400 0.038 0.000 0.760 36 E CB 1.117 30.833 29.700 0.027 0.000 1.254 36 E HN 0.405 nan 8.360 nan 0.000 0.419 37 E N 2.031 122.275 120.200 0.072 0.000 1.964 37 E HA 0.188 4.534 4.350 -0.006 0.000 0.264 37 E C -0.349 176.331 176.600 0.134 0.000 1.120 37 E CA -0.258 56.193 56.400 0.086 0.000 1.061 37 E CB 0.422 30.169 29.700 0.079 0.000 1.190 37 E HN 0.222 nan 8.360 nan 0.000 0.459 38 S N 1.089 116.825 115.700 0.060 0.000 2.624 38 S HA 0.374 4.840 4.470 -0.006 0.000 0.263 38 S C 0.639 175.188 174.600 -0.085 0.000 1.287 38 S CA -0.502 57.692 58.200 -0.010 0.000 0.990 38 S CB 0.991 64.173 63.200 -0.030 0.000 0.950 38 S HN 0.566 nan 8.310 nan 0.000 0.561 39 A N 1.512 124.176 122.820 -0.260 0.000 3.215 39 A HA 0.499 4.815 4.320 -0.006 0.000 0.269 39 A C -0.783 176.503 177.584 -0.497 0.000 1.517 39 A CA -0.361 51.513 52.037 -0.273 0.000 1.221 39 A CB -0.891 17.990 19.000 -0.198 0.000 1.160 39 A HN 0.498 nan 8.150 nan 0.000 0.620 40 F N 0.219 120.147 119.950 -0.038 0.000 2.427 40 F HA 0.485 5.009 4.527 -0.006 0.000 0.346 40 F C -0.068 175.701 175.800 -0.051 0.000 1.120 40 F CA -1.249 56.716 58.000 -0.058 0.000 1.033 40 F CB 1.717 40.658 39.000 -0.098 0.000 1.126 40 F HN 0.231 nan 8.300 nan 0.000 0.462 41 L N 3.416 124.700 121.223 0.102 0.000 2.264 41 L HA 0.495 4.832 4.340 -0.006 0.000 0.289 41 L C 0.009 176.900 176.870 0.035 0.000 1.044 41 L CA 0.050 54.920 54.840 0.051 0.000 0.807 41 L CB 1.063 43.138 42.059 0.026 0.000 1.192 41 L HN 0.539 nan 8.230 nan 0.000 0.425 42 S N 6.155 121.865 115.700 0.017 0.000 2.438 42 S HA 0.706 5.172 4.470 -0.006 0.000 0.293 42 S C -0.659 173.932 174.600 -0.015 0.000 1.141 42 S CA -0.581 57.608 58.200 -0.019 0.000 1.080 42 S CB 0.045 63.225 63.200 -0.034 0.000 0.978 42 S HN 0.613 nan 8.310 nan 0.000 0.479 43 L N 4.456 125.666 121.223 -0.022 0.000 2.362 43 L HA 0.850 5.186 4.340 -0.006 0.000 0.271 43 L C 0.721 177.615 176.870 0.040 0.000 1.002 43 L CA -0.545 54.305 54.840 0.017 0.000 0.818 43 L CB 2.157 44.218 42.059 0.004 0.000 1.298 43 L HN 0.860 nan 8.230 nan 0.000 0.420 44 G N 0.877 109.721 108.800 0.073 0.000 2.827 44 G HA2 0.542 4.499 3.960 -0.006 0.000 0.202 44 G HA3 0.542 4.499 3.960 -0.006 0.000 0.202 44 G C -2.016 172.885 174.900 0.003 0.000 1.185 44 G CA -0.041 45.044 45.100 -0.025 0.000 0.920 44 G HN 0.577 nan 8.290 nan 0.000 0.550 45 D N -1.957 118.318 120.400 -0.209 0.000 2.801 45 D HA 0.316 4.952 4.640 -0.006 0.000 0.277 45 D C 0.696 176.948 176.300 -0.080 0.000 1.125 45 D CA -0.580 53.341 54.000 -0.131 0.000 1.102 45 D CB 0.607 41.142 40.800 -0.441 0.000 1.400 45 D HN 0.305 nan 8.370 nan 0.000 0.601 46 Q N -0.935 118.836 119.800 -0.048 0.000 2.488 46 Q HA -0.006 4.330 4.340 -0.006 0.000 0.211 46 Q C 1.508 177.477 176.000 -0.052 0.000 0.967 46 Q CA 1.317 57.100 55.803 -0.032 0.000 0.926 46 Q CB -0.251 28.480 28.738 -0.011 0.000 0.992 46 Q HN 0.722 nan 8.270 nan 0.000 0.506 47 T N -3.357 111.144 114.554 -0.087 0.000 2.881 47 T HA -0.058 4.288 4.350 -0.006 0.000 0.270 47 T C 1.599 176.255 174.700 -0.073 0.000 1.068 47 T CA 0.971 63.020 62.100 -0.084 0.000 1.131 47 T CB -0.211 68.590 68.868 -0.112 0.000 0.871 47 T HN 0.447 nan 8.240 nan 0.000 0.479 48 G N 0.891 109.645 108.800 -0.077 0.000 2.159 48 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.256 48 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.256 48 G C -0.076 174.782 174.900 -0.070 0.000 0.977 48 G CA 0.193 45.258 45.100 -0.059 0.000 0.652 48 G HN 0.657 nan 8.290 nan 0.000 0.531 49 L N 0.636 121.798 121.223 -0.101 0.000 2.307 49 L HA 0.472 4.808 4.340 -0.006 0.000 0.282 49 L C 0.838 177.633 176.870 -0.126 0.000 1.051 49 L CA -0.747 54.031 54.840 -0.105 0.000 0.804 49 L CB 1.496 43.488 42.059 -0.113 0.000 1.197 49 L HN 0.316 nan 8.230 nan 0.000 0.431 50 E N 2.961 123.099 120.200 -0.103 0.000 2.299 50 E HA 0.035 4.382 4.350 -0.006 0.000 0.272 50 E C -0.045 176.484 176.600 -0.118 0.000 1.043 50 E CA 0.035 56.373 56.400 -0.103 0.000 0.895 50 E CB 0.664 30.302 29.700 -0.103 0.000 1.011 50 E HN 0.506 nan 8.360 nan 0.000 0.432 51 K N 3.682 124.022 120.400 -0.101 0.000 2.425 51 K HA 0.179 4.495 4.320 -0.006 0.000 0.201 51 K C -0.306 176.272 176.600 -0.036 0.000 1.128 51 K CA -0.289 55.953 56.287 -0.074 0.000 1.000 51 K CB 0.727 33.175 32.500 -0.088 0.000 0.961 51 K HN 0.343 nan 8.250 nan 0.000 0.555 52 L N 0.457 121.652 121.223 -0.047 0.000 2.506 52 L HA 0.413 4.749 4.340 -0.006 0.000 0.257 52 L C -1.936 174.868 176.870 -0.110 0.000 0.964 52 L CA -0.841 53.948 54.840 -0.085 0.000 0.836 52 L CB 2.452 44.457 42.059 -0.090 0.000 1.384 52 L HN -0.263 nan 8.230 nan 0.000 0.410 53 V N 4.537 124.378 119.914 -0.122 0.000 2.638 53 V HA 0.546 4.662 4.120 -0.006 0.000 0.306 53 V C -0.551 175.514 176.094 -0.049 0.000 1.052 53 V CA -0.595 61.655 62.300 -0.083 0.000 0.885 53 V CB 1.861 33.616 31.823 -0.113 0.000 0.999 53 V HN 0.611 nan 8.190 nan 0.000 0.424 54 L N 3.624 124.840 121.223 -0.012 0.000 2.307 54 L HA 0.626 4.962 4.340 -0.006 0.000 0.284 54 L C 0.006 176.929 176.870 0.088 0.000 1.023 54 L CA -0.354 54.496 54.840 0.017 0.000 0.810 54 L CB 1.888 43.936 42.059 -0.018 0.000 1.231 54 L HN 0.687 nan 8.230 nan 0.000 0.423 55 E N 3.022 123.275 120.200 0.088 0.000 2.151 55 E HA 0.151 4.497 4.350 -0.006 0.000 0.275 55 E C -0.948 175.644 176.600 -0.012 0.000 0.936 55 E CA -0.539 55.853 56.400 -0.012 0.000 0.777 55 E CB 1.532 31.273 29.700 0.069 0.000 1.108 55 E HN 0.535 nan 8.360 nan 0.000 0.401 56 E N 3.224 123.367 120.200 -0.095 0.000 1.996 56 E HA 0.362 4.709 4.350 -0.006 0.000 0.280 56 E C -1.469 175.136 176.600 0.008 0.000 1.092 56 E CA -0.349 56.039 56.400 -0.021 0.000 0.862 56 E CB 0.777 30.439 29.700 -0.063 0.000 1.066 56 E HN 0.466 nan 8.360 nan 0.000 0.396 57 A N 6.131 129.047 122.820 0.160 0.000 2.304 57 A HA 0.504 4.820 4.320 -0.006 0.000 0.314 57 A C -2.495 175.265 177.584 0.292 0.000 1.187 57 A CA -1.736 50.400 52.037 0.165 0.000 0.810 57 A CB 0.826 19.897 19.000 0.119 0.000 1.183 57 A HN 0.460 nan 8.150 nan 0.000 0.487 58 P HA 0.135 nan 4.420 nan 0.000 0.269 58 P C 0.578 177.993 177.300 0.192 0.000 1.209 58 P CA 0.099 63.297 63.100 0.164 0.000 0.776 58 P CB 0.847 32.586 31.700 0.064 0.000 0.876 62 T N 1.375 115.718 114.554 -0.352 0.000 2.909 62 T HA 0.567 4.914 4.350 -0.006 0.000 0.299 62 T C -0.881 173.318 174.700 -0.835 0.000 1.073 62 T CA -0.937 60.718 62.100 -0.742 0.000 0.999 62 T CB 2.435 70.527 68.868 -1.293 0.000 1.098 62 T HN 0.214 nan 8.240 nan 0.000 0.477 63 R N 0.477 120.550 120.500 -0.711 0.000 2.930 63 R HA 0.718 5.055 4.340 -0.006 0.000 0.257 63 R C -1.028 175.206 176.300 -0.111 0.000 1.107 63 R CA -1.213 54.682 56.100 -0.341 0.000 0.999 63 R CB 1.464 31.693 30.300 -0.119 0.000 1.209 63 R HN 0.337 nan 8.270 nan 0.000 0.486 64 K N 0.657 121.189 120.400 0.220 0.000 2.237 64 K HA 0.194 4.510 4.320 -0.006 0.000 0.270 64 K C -0.325 176.349 176.600 0.124 0.000 1.015 64 K CA -0.535 55.920 56.287 0.280 0.000 0.949 64 K CB 1.384 34.025 32.500 0.235 0.000 0.976 64 K HN 0.279 nan 8.250 nan 0.000 0.472 65 V N 3.319 123.309 119.914 0.126 0.000 2.763 65 V HA -0.037 4.079 4.120 -0.006 0.000 0.306 65 V C 0.283 176.414 176.094 0.062 0.000 1.059 65 V CA 0.346 62.695 62.300 0.081 0.000 1.138 65 V CB 0.738 32.619 31.823 0.098 0.000 0.940 65 V HN 0.662 nan 8.190 nan 0.000 0.489 66 E N 3.312 123.538 120.200 0.043 0.000 2.113 66 E HA 0.573 4.919 4.350 -0.006 0.000 0.273 66 E C 0.535 177.152 176.600 0.028 0.000 0.924 66 E CA 0.680 57.098 56.400 0.030 0.000 0.764 66 E CB 1.392 31.104 29.700 0.021 0.000 1.104 66 E HN 0.986 nan 8.360 nan 0.000 0.406 67 G N 3.728 112.543 108.800 0.025 0.000 2.466 67 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.218 67 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.218 67 G C -0.357 174.564 174.900 0.034 0.000 1.237 67 G CA -0.838 44.272 45.100 0.017 0.000 0.954 67 G HN 0.494 nan 8.290 nan 0.000 0.580 68 R N 0.919 121.424 120.500 0.007 0.000 2.590 68 R HA 0.356 4.692 4.340 -0.006 0.000 0.274 68 R C 0.586 176.966 176.300 0.133 0.000 1.061 68 R CA 0.262 56.377 56.100 0.025 0.000 1.081 68 R CB 0.427 30.581 30.300 -0.244 0.000 0.984 68 R HN 0.470 nan 8.270 nan 0.000 0.448 69 K N 1.960 122.511 120.400 0.252 0.000 2.090 69 K HA 0.139 4.455 4.320 -0.006 0.000 0.249 69 K C 0.917 177.680 176.600 0.272 0.000 0.995 69 K CA -0.622 55.794 56.287 0.214 0.000 0.914 69 K CB 1.124 33.731 32.500 0.178 0.000 1.057 69 K HN 0.376 nan 8.250 nan 0.000 0.462 70 K N 0.423 120.934 120.400 0.186 0.000 2.063 70 K HA -0.151 4.165 4.320 -0.006 0.000 0.208 70 K C 0.728 177.394 176.600 0.110 0.000 1.048 70 K CA 0.992 57.384 56.287 0.175 0.000 0.928 70 K CB -0.189 32.398 32.500 0.145 0.000 0.713 70 K HN 0.256 nan 8.250 nan 0.000 0.442 71 L N 0.642 121.908 121.223 0.072 0.000 2.369 71 L HA 0.074 4.410 4.340 -0.006 0.000 0.279 71 L C 0.761 177.572 176.870 -0.098 0.000 1.108 71 L CA 0.109 54.942 54.840 -0.012 0.000 0.852 71 L CB 1.112 43.186 42.059 0.025 0.000 1.169 71 L HN 0.043 nan 8.230 nan 0.000 0.452 72 A N 6.006 128.614 122.820 -0.353 0.000 1.903 72 A HA 0.243 4.559 4.320 -0.006 0.000 0.213 72 A C 0.905 178.380 177.584 -0.182 0.000 1.185 72 A CA 0.711 52.422 52.037 -0.543 0.000 0.628 72 A CB 0.096 18.505 19.000 -0.986 0.000 0.830 72 A HN 0.668 nan 8.150 nan 0.000 0.446 73 R N -1.603 118.805 120.500 -0.153 0.000 2.579 73 R HA 0.398 4.734 4.340 -0.006 0.000 0.260 73 R C -2.226 174.024 176.300 -0.084 0.000 1.103 73 R CA -0.690 55.350 56.100 -0.101 0.000 0.942 73 R CB 1.454 31.688 30.300 -0.110 0.000 1.251 73 R HN 0.251 nan 8.270 nan 0.000 0.450 74 L N 4.268 125.462 121.223 -0.049 0.000 2.276 74 L HA 0.509 4.845 4.340 -0.006 0.000 0.286 74 L C -0.815 176.028 176.870 -0.045 0.000 1.061 74 L CA 0.029 54.852 54.840 -0.029 0.000 0.807 74 L CB 0.949 43.024 42.059 0.027 0.000 1.177 74 L HN 0.491 nan 8.230 nan 0.000 0.429 75 I N 5.627 126.175 120.570 -0.037 0.000 2.362 75 I HA 0.361 4.527 4.170 -0.006 0.000 0.289 75 I C -0.846 175.281 176.117 0.017 0.000 0.994 75 I CA -0.757 60.537 61.300 -0.010 0.000 1.158 75 I CB 1.720 39.714 38.000 -0.010 0.000 1.315 75 I HN 0.176 nan 8.210 nan 0.000 0.451 76 V N 6.318 126.221 119.914 -0.018 0.000 2.313 76 V HA 0.272 4.388 4.120 -0.006 0.000 0.278 76 V C 0.110 176.113 176.094 -0.153 0.000 1.017 76 V CA -0.799 61.445 62.300 -0.093 0.000 0.823 76 V CB 1.191 32.848 31.823 -0.276 0.000 1.010 76 V HN 0.637 nan 8.190 nan 0.000 0.443 77 K N 4.578 124.883 120.400 -0.157 0.000 2.267 77 K HA 0.515 4.831 4.320 -0.006 0.000 0.282 77 K C -0.773 175.710 176.600 -0.195 0.000 1.078 77 K CA -0.342 55.681 56.287 -0.440 0.000 0.903 77 K CB 1.087 33.422 32.500 -0.275 0.000 1.111 77 K HN 0.512 nan 8.250 nan 0.000 0.475 78 V N 4.267 124.045 119.914 -0.226 0.000 2.509 78 V HA 0.052 4.168 4.120 -0.006 0.000 0.284 78 V C 1.376 177.431 176.094 -0.065 0.000 1.047 78 V CA -0.285 61.974 62.300 -0.070 0.000 0.952 78 V CB 1.401 33.180 31.823 -0.074 0.000 0.988 78 V HN 0.926 nan 8.190 nan 0.000 0.469 79 E N 2.968 123.159 120.200 -0.014 0.000 2.112 79 E HA -0.039 4.307 4.350 -0.006 0.000 0.190 79 E C 0.297 176.890 176.600 -0.011 0.000 0.979 79 E CA 0.485 56.874 56.400 -0.019 0.000 0.814 79 E CB 0.267 29.961 29.700 -0.010 0.000 0.762 79 E HN 0.690 nan 8.360 nan 0.000 0.460 80 N N 1.365 120.065 118.700 0.001 0.000 2.485 80 N HA 0.102 4.838 4.740 -0.006 0.000 0.243 80 N C -2.162 173.357 175.510 0.015 0.000 0.987 80 N CA -1.253 51.802 53.050 0.009 0.000 0.940 80 N CB 1.484 39.980 38.487 0.014 0.000 1.122 80 N HN 0.028 nan 8.380 nan 0.000 0.509 81 P HA -0.105 nan 4.420 nan 0.000 0.216 81 P C 1.453 178.791 177.300 0.062 0.000 1.150 81 P CA 0.946 64.070 63.100 0.041 0.000 0.843 81 P CB 0.461 32.190 31.700 0.049 0.000 0.787 82 L N -0.701 120.556 121.223 0.056 0.000 2.362 82 L HA -0.121 4.215 4.340 -0.006 0.000 0.219 82 L C 2.213 179.106 176.870 0.039 0.000 1.134 82 L CA 1.225 56.102 54.840 0.061 0.000 0.807 82 L CB -0.817 41.274 42.059 0.053 0.000 0.927 82 L HN 0.063 nan 8.230 nan 0.000 0.447 83 E N 0.429 120.646 120.200 0.028 0.000 2.150 83 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 83 E C 2.240 178.846 176.600 0.010 0.000 0.985 83 E CA 0.924 57.334 56.400 0.016 0.000 0.814 83 E CB 0.037 29.747 29.700 0.017 0.000 0.752 83 E HN 0.509 nan 8.360 nan 0.000 0.466 84 I N 1.252 121.840 120.570 0.029 0.000 2.315 84 I HA -0.229 3.937 4.170 -0.006 0.000 0.248 84 I C 2.119 178.204 176.117 -0.053 0.000 1.117 84 I CA 1.046 62.380 61.300 0.058 0.000 1.404 84 I CB -0.245 37.827 38.000 0.120 0.000 1.071 84 I HN 0.091 nan 8.210 nan 0.000 0.419 85 E N 1.056 121.229 120.200 -0.045 0.000 2.077 85 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 85 E C 2.328 178.849 176.600 -0.132 0.000 0.989 85 E CA 1.262 57.586 56.400 -0.127 0.000 0.800 85 E CB -0.382 29.368 29.700 0.084 0.000 0.746 85 E HN 0.605 nan 8.360 nan 0.000 0.452 86 G N 1.977 110.743 108.800 -0.056 0.000 2.491 86 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.218 86 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.218 86 G C 1.644 176.484 174.900 -0.100 0.000 1.180 86 G CA 0.928 45.998 45.100 -0.051 0.000 0.774 86 G HN 0.126 nan 8.290 nan 0.000 0.562 87 I N 0.438 120.940 120.570 -0.114 0.000 2.163 87 I HA -0.171 3.996 4.170 -0.006 0.000 0.243 87 I C 2.672 178.616 176.117 -0.288 0.000 1.085 87 I CA 0.864 62.075 61.300 -0.148 0.000 1.347 87 I CB -0.190 37.780 38.000 -0.050 0.000 1.044 87 I HN 0.117 nan 8.210 nan 0.000 0.408 88 L N 0.197 121.147 121.223 -0.455 0.000 2.275 88 L HA -0.144 4.192 4.340 -0.006 0.000 0.215 88 L C 2.595 179.251 176.870 -0.356 0.000 1.119 88 L CA 1.249 55.696 54.840 -0.655 0.000 0.790 88 L CB -0.523 40.774 42.059 -1.270 0.000 0.919 88 L HN 0.382 nan 8.230 nan 0.000 0.443 89 S N -1.148 114.432 115.700 -0.199 0.000 2.496 89 S HA -0.028 4.438 4.470 -0.006 0.000 0.224 89 S C 1.747 176.314 174.600 -0.055 0.000 0.996 89 S CA 0.269 58.446 58.200 -0.037 0.000 0.927 89 S CB 0.087 63.298 63.200 0.019 0.000 0.774 89 S HN 0.231 nan 8.310 nan 0.000 0.524 90 K N 0.846 121.190 120.400 -0.093 0.000 2.353 90 K HA 0.265 4.581 4.320 -0.006 0.000 0.195 90 K C 0.223 176.772 176.600 -0.085 0.000 1.031 90 K CA 0.229 56.472 56.287 -0.072 0.000 1.079 90 K CB 0.374 32.835 32.500 -0.065 0.000 0.857 90 K HN 0.346 nan 8.250 nan 0.000 0.535 91 T N 1.510 115.987 114.554 -0.128 0.000 2.791 91 T HA 0.180 4.526 4.350 -0.006 0.000 0.288 91 T C 0.287 174.920 174.700 -0.111 0.000 0.999 91 T CA -0.535 61.487 62.100 -0.129 0.000 0.952 91 T CB 0.955 69.705 68.868 -0.197 0.000 0.938 91 T HN -0.078 nan 8.240 nan 0.000 0.444 92 D N 2.620 122.982 120.400 -0.063 0.000 2.137 92 D HA -0.048 4.588 4.640 -0.006 0.000 0.193 92 D C 0.647 176.923 176.300 -0.041 0.000 0.993 92 D CA 1.334 55.309 54.000 -0.042 0.000 0.846 92 D CB 0.057 40.845 40.800 -0.020 0.000 0.990 92 D HN 0.452 nan 8.370 nan 0.000 0.448 93 S N 0.119 115.809 115.700 -0.016 0.000 2.512 93 S HA 0.358 4.824 4.470 -0.006 0.000 0.291 93 S C 0.198 174.829 174.600 0.052 0.000 1.151 93 S CA -0.645 57.568 58.200 0.021 0.000 1.120 93 S CB -0.524 62.701 63.200 0.043 0.000 1.029 93 S HN 0.156 nan 8.310 nan 0.000 0.485 94 I N 0.597 121.179 120.570 0.020 0.000 2.970 94 I HA 0.512 4.678 4.170 -0.006 0.000 0.310 94 I C 1.441 177.681 176.117 0.204 0.000 1.010 94 I CA -0.530 60.830 61.300 0.100 0.000 1.228 94 I CB 0.648 38.617 38.000 -0.052 0.000 1.433 94 I HN 0.437 nan 8.210 nan 0.000 0.573 95 H N 1.754 120.927 119.070 0.173 0.000 2.329 95 H HA 0.326 4.878 4.556 -0.006 0.000 0.306 95 H C 0.260 175.650 175.328 0.104 0.000 1.062 95 H CA 1.080 57.223 56.048 0.159 0.000 1.364 95 H CB 0.442 30.299 29.762 0.158 0.000 1.409 95 H HN 0.657 nan 8.280 nan 0.000 0.519 96 R N -0.133 120.394 120.500 0.045 0.000 2.604 96 R HA 0.354 4.690 4.340 -0.006 0.000 0.270 96 R C -2.140 174.137 176.300 -0.040 0.000 1.052 96 R CA -0.888 55.132 56.100 -0.134 0.000 0.902 96 R CB 1.133 31.289 30.300 -0.240 0.000 1.233 96 R HN 0.179 nan 8.270 nan 0.000 0.455 97 L N 3.898 125.034 121.223 -0.145 0.000 2.317 97 L HA 0.570 4.906 4.340 -0.006 0.000 0.281 97 L C -1.693 175.075 176.870 -0.170 0.000 1.024 97 L CA -0.188 54.663 54.840 0.018 0.000 0.810 97 L CB 1.226 43.336 42.059 0.085 0.000 1.240 97 L HN 0.605 nan 8.230 nan 0.000 0.427 98 Y N 3.150 123.588 120.300 0.229 0.000 2.576 98 Y HA 0.620 5.166 4.550 -0.006 0.000 0.346 98 Y C -0.337 175.690 175.900 0.212 0.000 1.018 98 Y CA -0.874 57.330 58.100 0.173 0.000 1.050 98 Y CB 1.942 40.465 38.460 0.105 0.000 1.280 98 Y HN 0.405 nan 8.280 nan 0.000 0.474 99 K N 0.603 121.161 120.400 0.264 0.000 2.468 99 K HA 0.738 5.054 4.320 -0.006 0.000 0.252 99 K C -0.730 175.881 176.600 0.017 0.000 0.932 99 K CA -0.515 55.778 56.287 0.010 0.000 0.794 99 K CB 2.125 34.532 32.500 -0.154 0.000 1.241 99 K HN 0.946 nan 8.250 nan 0.000 0.428 100 G N 0.790 109.571 108.800 -0.032 0.000 3.176 100 G HA2 0.073 4.029 3.960 -0.006 0.000 0.272 100 G HA3 0.073 4.029 3.960 -0.006 0.000 0.272 100 G C 0.216 175.092 174.900 -0.041 0.000 1.349 100 G CA -0.196 44.893 45.100 -0.019 0.000 0.953 100 G HN 0.563 nan 8.290 nan 0.000 0.559 101 Q N -0.225 119.564 119.800 -0.019 0.000 2.029 101 Q HA -0.167 4.169 4.340 -0.006 0.000 0.209 101 Q C 1.892 177.881 176.000 -0.019 0.000 0.999 101 Q CA 2.754 58.547 55.803 -0.016 0.000 0.857 101 Q CB -0.221 28.515 28.738 -0.004 0.000 0.926 101 Q HN 0.509 nan 8.270 nan 0.000 0.415 102 N N -0.808 117.888 118.700 -0.006 0.000 2.373 102 N HA 0.240 4.976 4.740 -0.006 0.000 0.181 102 N C 0.189 175.696 175.510 -0.004 0.000 1.082 102 N CA 0.928 53.978 53.050 -0.001 0.000 0.885 102 N CB 1.302 39.796 38.487 0.011 0.000 0.977 102 N HN 0.362 nan 8.380 nan 0.000 0.462 103 G N -0.914 107.870 108.800 -0.026 0.000 2.344 103 G HA2 0.141 4.097 3.960 -0.006 0.000 0.282 103 G HA3 0.141 4.097 3.960 -0.006 0.000 0.282 103 G C -1.723 173.126 174.900 -0.084 0.000 1.281 103 G CA -0.928 44.139 45.100 -0.055 0.000 0.877 103 G HN -0.048 nan 8.290 nan 0.000 0.494 104 Y N 0.568 120.952 120.300 0.140 0.000 2.426 104 Y HA 0.520 5.066 4.550 -0.006 0.000 0.344 104 Y C 1.059 177.060 175.900 0.167 0.000 1.256 104 Y CA 1.203 59.408 58.100 0.175 0.000 1.451 104 Y CB 1.220 39.796 38.460 0.194 0.000 1.342 104 Y HN 0.970 nan 8.280 nan 0.000 0.600 105 A N 2.237 125.309 122.820 0.420 0.000 2.609 105 A HA 0.848 5.164 4.320 -0.006 0.000 0.291 105 A C -1.683 176.197 177.584 0.493 0.000 1.096 105 A CA -0.660 51.572 52.037 0.325 0.000 0.684 105 A CB 1.203 20.325 19.000 0.203 0.000 1.282 105 A HN 0.736 nan 8.150 nan 0.000 0.412 106 F N -1.319 118.742 119.950 0.186 0.000 2.686 106 F HA 0.818 5.341 4.527 -0.006 0.000 0.311 106 F C -0.728 175.171 175.800 0.166 0.000 1.128 106 F CA -0.755 57.369 58.000 0.207 0.000 0.946 106 F CB 1.120 40.161 39.000 0.069 0.000 1.336 106 F HN 0.562 nan 8.300 nan 0.000 0.457 107 E N 1.707 122.089 120.200 0.304 0.000 2.212 107 E HA 0.749 5.095 4.350 -0.006 0.000 0.270 107 E C -1.453 175.312 176.600 0.274 0.000 0.956 107 E CA -1.111 55.376 56.400 0.144 0.000 0.825 107 E CB 3.008 32.832 29.700 0.205 0.000 1.167 107 E HN 0.704 nan 8.360 nan 0.000 0.400 108 I N 1.831 122.458 120.570 0.095 0.000 2.787 108 I HA 0.263 4.429 4.170 -0.006 0.000 0.294 108 I C -1.597 174.514 176.117 -0.011 0.000 1.365 108 I CA -0.627 60.791 61.300 0.197 0.000 1.029 108 I CB 1.101 39.355 38.000 0.423 0.000 1.313 108 I HN 0.420 nan 8.210 nan 0.000 0.431 109 F N 4.844 124.826 119.950 0.053 0.000 2.384 109 F HA 0.417 4.940 4.527 -0.006 0.000 0.338 109 F C 1.022 176.534 175.800 -0.480 0.000 1.103 109 F CA 0.060 57.980 58.000 -0.134 0.000 1.157 109 F CB 1.571 40.456 39.000 -0.191 0.000 1.167 109 F HN 0.472 nan 8.300 nan 0.000 0.529 110 S N 2.568 117.939 115.700 -0.549 0.000 2.655 110 S HA 0.349 4.815 4.470 -0.006 0.000 0.265 110 S C -2.021 172.145 174.600 -0.723 0.000 1.240 110 S CA -1.135 56.207 58.200 -1.431 0.000 0.986 110 S CB 1.176 63.920 63.200 -0.761 0.000 0.985 110 S HN 0.387 nan 8.310 nan 0.000 0.562 111 P HA 0.058 nan 4.420 nan 0.000 0.231 111 P C 0.283 177.420 177.300 -0.271 0.000 1.158 111 P CA 0.782 63.672 63.100 -0.350 0.000 0.763 111 P CB 0.009 31.542 31.700 -0.278 0.000 0.805 112 E N -0.417 119.648 120.200 -0.224 0.000 2.499 112 E HA 0.045 4.391 4.350 -0.006 0.000 0.199 112 E C -0.127 176.440 176.600 -0.054 0.000 1.016 112 E CA -0.019 56.294 56.400 -0.144 0.000 0.933 112 E CB -0.565 29.091 29.700 -0.073 0.000 1.050 112 E HN 0.213 nan 8.360 nan 0.000 0.462 113 D N 1.275 121.632 120.400 -0.071 0.000 2.870 113 D HA -0.141 4.495 4.640 -0.006 0.000 0.228 113 D C -0.693 175.738 176.300 0.218 0.000 1.147 113 D CA 0.836 54.842 54.000 0.010 0.000 0.757 113 D CB -0.975 39.763 40.800 -0.104 0.000 1.091 113 D HN 0.241 nan 8.370 nan 0.000 0.429 114 D N 0.681 121.182 120.400 0.168 0.000 2.249 114 D HA 0.319 4.955 4.640 -0.006 0.000 0.246 114 D C 0.459 176.833 176.300 0.124 0.000 1.114 114 D CA -0.528 53.569 54.000 0.161 0.000 0.854 114 D CB 1.509 42.385 40.800 0.127 0.000 1.132 114 D HN 0.046 nan 8.370 nan 0.000 0.461 115 L N 4.231 125.455 121.223 0.002 0.000 2.313 115 L HA 0.238 4.574 4.340 -0.006 0.000 0.282 115 L C -0.962 175.800 176.870 -0.180 0.000 1.092 115 L CA -0.160 54.453 54.840 -0.378 0.000 0.831 115 L CB 0.310 42.114 42.059 -0.425 0.000 1.159 115 L HN 0.180 nan 8.230 nan 0.000 0.442 116 I N 6.286 126.759 120.570 -0.162 0.000 2.404 116 I HA 0.302 4.468 4.170 -0.006 0.000 0.293 116 I C -0.482 175.536 176.117 -0.164 0.000 0.992 116 I CA -0.889 60.363 61.300 -0.080 0.000 1.149 116 I CB 1.335 39.355 38.000 0.032 0.000 1.315 116 I HN 0.474 nan 8.210 nan 0.000 0.446 117 L N 7.963 129.087 121.223 -0.164 0.000 2.272 117 L HA 0.561 4.898 4.340 -0.006 0.000 0.289 117 L C -0.773 175.965 176.870 -0.220 0.000 1.032 117 L CA -0.004 54.716 54.840 -0.200 0.000 0.810 117 L CB 0.719 42.669 42.059 -0.181 0.000 1.205 117 L HN 0.354 nan 8.230 nan 0.000 0.422 118 I N 6.668 126.974 120.570 -0.441 0.000 2.330 118 I HA 0.471 4.637 4.170 -0.006 0.000 0.289 118 I C -0.062 175.929 176.117 -0.210 0.000 1.001 118 I CA -0.133 60.912 61.300 -0.426 0.000 1.193 118 I CB 0.782 38.338 38.000 -0.740 0.000 1.345 118 I HN 0.652 nan 8.210 nan 0.000 0.461 119 H N 4.409 123.366 119.070 -0.189 0.000 2.977 119 H HA 0.850 5.402 4.556 -0.007 0.000 0.350 119 H C -1.307 173.990 175.328 -0.052 0.000 1.238 119 H CA -1.395 54.596 56.048 -0.095 0.000 1.124 119 H CB 1.893 31.588 29.762 -0.111 0.000 1.866 119 H HN 0.439 nan 8.280 nan 0.000 0.550 120 A N 1.198 123.936 122.820 -0.137 0.000 2.610 120 A HA 0.224 4.540 4.320 -0.006 0.000 0.290 120 A C -0.372 177.200 177.584 -0.020 0.000 1.001 120 A CA -0.503 51.441 52.037 -0.154 0.000 1.004 120 A CB 0.077 19.044 19.000 -0.055 0.000 1.220 120 A HN 0.512 nan 8.150 nan 0.000 0.507 121 E N 0.228 120.530 120.200 0.170 0.000 2.283 121 E HA 0.240 4.586 4.350 -0.006 0.000 0.267 121 E C -0.362 176.322 176.600 0.139 0.000 1.045 121 E CA -0.596 55.910 56.400 0.176 0.000 0.884 121 E CB 0.819 30.626 29.700 0.179 0.000 1.106 121 E HN 0.178 nan 8.360 nan 0.000 0.408 122 D N 0.140 120.581 120.400 0.070 0.000 2.323 122 D HA -0.024 4.613 4.640 -0.006 0.000 0.209 122 D C -0.304 176.019 176.300 0.039 0.000 0.973 122 D CA 0.937 54.966 54.000 0.048 0.000 0.874 122 D CB 0.392 41.207 40.800 0.025 0.000 0.930 122 D HN 0.220 nan 8.370 nan 0.000 0.521 123 D N -0.284 120.130 120.400 0.023 0.000 2.613 123 D HA 0.064 4.700 4.640 -0.006 0.000 0.230 123 D C 1.143 177.401 176.300 -0.070 0.000 1.365 123 D CA -0.504 53.484 54.000 -0.020 0.000 0.976 123 D CB 1.049 41.837 40.800 -0.019 0.000 1.415 123 D HN -0.044 nan 8.370 nan 0.000 0.589 124 I N 0.810 121.280 120.570 -0.167 0.000 3.010 124 I HA 0.030 4.196 4.170 -0.006 0.000 0.271 124 I C 1.384 177.384 176.117 -0.195 0.000 1.293 124 I CA 0.775 61.902 61.300 -0.287 0.000 1.452 124 I CB -0.078 37.617 38.000 -0.508 0.000 1.082 124 I HN 0.234 nan 8.210 nan 0.000 0.484 125 A N 1.713 124.462 122.820 -0.119 0.000 2.123 125 A HA -0.069 4.247 4.320 -0.006 0.000 0.214 125 A C 2.511 180.064 177.584 -0.052 0.000 1.152 125 A CA 1.088 53.078 52.037 -0.079 0.000 0.728 125 A CB -0.619 18.350 19.000 -0.052 0.000 0.814 125 A HN 0.645 nan 8.150 nan 0.000 0.464 126 S N 0.060 115.732 115.700 -0.047 0.000 2.419 126 S HA -0.043 4.423 4.470 -0.006 0.000 0.235 126 S C 0.748 175.336 174.600 -0.019 0.000 1.019 126 S CA 0.393 58.578 58.200 -0.026 0.000 0.982 126 S CB -0.812 62.378 63.200 -0.017 0.000 0.789 126 S HN 0.424 nan 8.310 nan 0.000 0.490 127 L N 3.235 124.427 121.223 -0.051 0.000 2.500 127 L HA 0.330 4.666 4.340 -0.006 0.000 0.272 127 L C 0.137 177.057 176.870 0.083 0.000 1.149 127 L CA -0.623 54.204 54.840 -0.022 0.000 0.897 127 L CB 0.730 42.670 42.059 -0.198 0.000 1.178 127 L HN 0.303 nan 8.230 nan 0.000 0.473 128 V N 1.155 121.159 119.914 0.151 0.000 2.667 128 V HA 0.455 4.571 4.120 -0.006 0.000 0.308 128 V C -0.076 176.172 176.094 0.257 0.000 1.048 128 V CA -0.884 61.526 62.300 0.184 0.000 0.928 128 V CB 1.860 33.737 31.823 0.090 0.000 1.004 128 V HN 0.786 nan 8.190 nan 0.000 0.444 129 E N 2.472 122.778 120.200 0.177 0.000 2.338 129 E HA 0.422 4.768 4.350 -0.006 0.000 0.272 129 E C -1.032 175.563 176.600 -0.008 0.000 1.029 129 E CA -0.493 55.881 56.400 -0.044 0.000 0.872 129 E CB 1.563 31.180 29.700 -0.139 0.000 1.015 129 E HN 0.750 nan 8.360 nan 0.000 0.417 130 V N 4.431 124.340 119.914 -0.008 0.000 2.333 130 V HA 0.255 4.371 4.120 -0.006 0.000 0.274 130 V C 1.006 177.100 176.094 -0.001 0.000 1.028 130 V CA -0.075 62.259 62.300 0.057 0.000 0.851 130 V CB 1.319 33.259 31.823 0.195 0.000 1.000 130 V HN 0.902 nan 8.190 nan 0.000 0.456 131 G N 3.917 112.713 108.800 -0.006 0.000 3.141 131 G HA2 0.189 4.145 3.960 -0.006 0.000 0.218 131 G HA3 0.189 4.145 3.960 -0.006 0.000 0.218 131 G C 0.313 175.203 174.900 -0.017 0.000 1.170 131 G CA -0.058 45.028 45.100 -0.024 0.000 0.769 131 G HN 0.674 nan 8.290 nan 0.000 0.546 132 E N 0.579 120.775 120.200 -0.008 0.000 2.283 132 E HA 0.199 4.545 4.350 -0.006 0.000 0.258 132 E C -0.679 175.902 176.600 -0.031 0.000 0.893 132 E CA -0.588 55.799 56.400 -0.021 0.000 0.798 132 E CB 1.808 31.495 29.700 -0.021 0.000 1.242 132 E HN 0.057 nan 8.360 nan 0.000 0.414 133 K N 3.445 123.820 120.400 -0.042 0.000 2.412 133 K HA 0.177 4.493 4.320 -0.006 0.000 0.281 133 K C -2.150 174.337 176.600 -0.188 0.000 1.027 133 K CA -1.323 54.925 56.287 -0.066 0.000 0.989 133 K CB 0.072 32.561 32.500 -0.018 0.000 0.935 133 K HN 0.218 nan 8.250 nan 0.000 0.475 134 P HA 0.020 nan 4.420 nan 0.000 0.274 134 P C -1.015 175.863 177.300 -0.703 0.000 1.231 134 P CA -0.547 62.190 63.100 -0.606 0.000 0.790 134 P CB 0.469 31.617 31.700 -0.920 0.000 0.951 135 E N 1.255 121.187 120.200 -0.446 0.000 2.360 135 E HA 0.337 4.683 4.350 -0.006 0.000 0.269 135 E C -1.017 175.310 176.600 -0.455 0.000 1.022 135 E CA -0.210 56.009 56.400 -0.303 0.000 0.887 135 E CB 0.063 29.675 29.700 -0.146 0.000 0.990 135 E HN 0.202 nan 8.360 nan 0.000 0.426 136 F N 1.192 121.067 119.950 -0.125 0.000 2.470 136 F HA 0.378 4.901 4.527 -0.006 0.000 0.329 136 F C 0.451 176.206 175.800 -0.075 0.000 1.072 136 F CA -0.725 57.204 58.000 -0.118 0.000 0.989 136 F CB 1.919 40.824 39.000 -0.158 0.000 1.193 136 F HN 0.424 nan 8.300 nan 0.000 0.481 137 Q N 0.249 120.128 119.800 0.132 0.000 2.423 137 Q HA 0.624 4.961 4.340 -0.006 0.000 0.278 137 Q C -1.069 174.973 176.000 0.071 0.000 1.097 137 Q CA -0.934 54.911 55.803 0.071 0.000 0.809 137 Q CB 2.783 31.540 28.738 0.032 0.000 1.391 137 Q HN 0.648 nan 8.270 nan 0.000 0.428 138 T N -0.162 114.417 114.554 0.042 0.000 2.933 138 T HA 0.267 4.613 4.350 -0.006 0.000 0.305 138 T C -1.059 173.654 174.700 0.021 0.000 1.092 138 T CA -0.505 61.614 62.100 0.032 0.000 1.008 138 T CB 0.959 69.839 68.868 0.020 0.000 1.102 138 T HN 0.520 nan 8.240 nan 0.000 0.469 139 D N 3.075 123.488 120.400 0.021 0.000 2.402 139 D HA 0.209 4.845 4.640 -0.006 0.000 0.216 139 D C 0.214 176.522 176.300 0.013 0.000 1.128 139 D CA 0.100 54.109 54.000 0.015 0.000 0.833 139 D CB 0.470 41.280 40.800 0.017 0.000 0.971 139 D HN 0.431 nan 8.370 nan 0.000 0.503 140 L N 0.974 122.204 121.223 0.012 0.000 2.331 140 L HA 0.270 4.606 4.340 -0.006 0.000 0.278 140 L C 1.582 178.455 176.870 0.005 0.000 1.106 140 L CA -0.460 54.385 54.840 0.009 0.000 0.824 140 L CB 1.478 43.542 42.059 0.008 0.000 1.142 140 L HN -0.121 nan 8.230 nan 0.000 0.443 141 A N 2.265 125.088 122.820 0.004 0.000 2.168 141 A HA 0.021 4.337 4.320 -0.006 0.000 0.215 141 A C 1.002 178.586 177.584 0.001 0.000 1.152 141 A CA 0.926 52.965 52.037 0.002 0.000 0.716 141 A CB -0.017 18.985 19.000 0.003 0.000 0.794 141 A HN 0.625 nan 8.150 nan 0.000 0.465 142 S N -1.686 114.015 115.700 0.001 0.000 2.556 142 S HA 0.463 4.929 4.470 -0.006 0.000 0.271 142 S C 0.600 175.198 174.600 -0.003 0.000 1.135 142 S CA -0.151 58.048 58.200 -0.001 0.000 0.858 142 S CB 1.001 64.203 63.200 0.003 0.000 1.114 142 S HN 0.637 nan 8.310 nan 0.000 0.468 143 I N 1.108 121.673 120.570 -0.009 0.000 3.291 143 I HA 0.252 4.418 4.170 -0.006 0.000 0.279 143 I C 0.586 176.700 176.117 -0.005 0.000 1.294 143 I CA -0.012 61.279 61.300 -0.015 0.000 1.428 143 I CB -0.333 37.648 38.000 -0.031 0.000 1.070 143 I HN 0.344 nan 8.210 nan 0.000 0.478 144 S N 2.792 118.496 115.700 0.008 0.000 2.593 144 S HA 0.157 4.623 4.470 -0.006 0.000 0.300 144 S C 0.191 174.815 174.600 0.040 0.000 1.267 144 S CA -0.068 58.148 58.200 0.026 0.000 1.065 144 S CB 0.116 63.333 63.200 0.029 0.000 0.807 144 S HN 0.286 nan 8.310 nan 0.000 0.499 145 L N 3.633 124.900 121.223 0.073 0.000 2.361 145 L HA 0.128 4.464 4.340 -0.006 0.000 0.278 145 L C 1.642 178.590 176.870 0.130 0.000 1.113 145 L CA -0.472 54.438 54.840 0.118 0.000 0.849 145 L CB 0.746 42.919 42.059 0.190 0.000 1.155 145 L HN 0.858 nan 8.230 nan 0.000 0.452 146 S N 2.070 117.816 115.700 0.076 0.000 2.371 146 S HA -0.078 4.388 4.470 -0.006 0.000 0.224 146 S C 0.631 175.237 174.600 0.010 0.000 1.029 146 S CA 0.429 58.651 58.200 0.036 0.000 0.978 146 S CB 0.045 63.255 63.200 0.018 0.000 0.833 146 S HN 0.574 nan 8.310 nan 0.000 0.466 147 K N 0.489 120.907 120.400 0.031 0.000 2.615 147 K HA 0.524 4.840 4.320 -0.006 0.000 0.249 147 K C -1.359 175.266 176.600 0.041 0.000 0.977 147 K CA -0.854 55.410 56.287 -0.039 0.000 0.833 147 K CB 0.914 33.388 32.500 -0.044 0.000 1.208 147 K HN 0.339 nan 8.250 nan 0.000 0.443 148 F N -0.013 119.903 119.950 -0.057 0.000 2.629 148 F HA 0.715 5.239 4.527 -0.006 0.000 0.316 148 F C -0.885 174.875 175.800 -0.068 0.000 1.081 148 F CA -0.893 57.063 58.000 -0.073 0.000 0.954 148 F CB 1.696 40.649 39.000 -0.079 0.000 1.337 148 F HN 0.347 nan 8.300 nan 0.000 0.474 149 E N 2.012 122.315 120.200 0.171 0.000 2.248 149 E HA 0.459 4.805 4.350 -0.006 0.000 0.267 149 E C -1.193 175.495 176.600 0.146 0.000 0.877 149 E CA -0.909 55.537 56.400 0.077 0.000 0.759 149 E CB 2.802 32.511 29.700 0.015 0.000 1.182 149 E HN 0.445 nan 8.360 nan 0.000 0.418 150 I N 2.665 123.301 120.570 0.109 0.000 2.331 150 I HA 0.251 4.417 4.170 -0.006 0.000 0.292 150 I C 0.117 176.244 176.117 0.016 0.000 0.998 150 I CA -0.040 61.309 61.300 0.080 0.000 1.267 150 I CB 1.066 39.109 38.000 0.072 0.000 1.386 150 I HN 0.470 nan 8.210 nan 0.000 0.476 154 L N 2.313 123.396 121.223 -0.234 0.000 2.331 154 L HA 0.538 4.875 4.340 -0.006 0.000 0.275 154 L C -0.302 176.585 176.870 0.028 0.000 1.022 154 L CA -0.867 53.897 54.840 -0.127 0.000 0.812 154 L CB 1.349 43.345 42.059 -0.106 0.000 1.257 154 L HN 0.549 nan 8.230 nan 0.000 0.435 155 H N 2.367 121.522 119.070 0.143 0.000 2.517 155 H HA 0.488 5.040 4.556 -0.006 0.000 0.317 155 H C -0.933 174.509 175.328 0.191 0.000 1.080 155 H CA -0.598 55.542 56.048 0.152 0.000 1.301 155 H CB 1.895 31.720 29.762 0.106 0.000 1.425 155 H HN 0.195 nan 8.280 nan 0.000 0.471 156 L N 6.400 127.812 121.223 0.316 0.000 2.439 156 L HA 0.405 4.741 4.340 -0.006 0.000 0.270 156 L C -2.663 174.268 176.870 0.100 0.000 0.972 156 L CA -2.217 52.739 54.840 0.193 0.000 0.836 156 L CB 1.682 43.828 42.059 0.145 0.000 1.255 156 L HN 0.433 nan 8.230 nan 0.000 0.404 157 P HA 0.161 nan 4.420 nan 0.000 0.269 157 P C 0.579 177.880 177.300 0.002 0.000 1.209 157 P CA -0.100 63.016 63.100 0.026 0.000 0.776 157 P CB 0.388 32.100 31.700 0.019 0.000 0.876 158 T N -2.513 112.042 114.554 0.002 0.000 3.007 158 T HA -0.139 4.207 4.350 -0.006 0.000 0.270 158 T C 0.965 175.652 174.700 -0.023 0.000 1.107 158 T CA 1.116 63.210 62.100 -0.009 0.000 1.118 158 T CB -0.668 68.199 68.868 -0.001 0.000 0.889 158 T HN 0.486 nan 8.240 nan 0.000 0.506 159 D N 1.498 121.885 120.400 -0.022 0.000 2.349 159 D HA 0.103 4.739 4.640 -0.006 0.000 0.214 159 D C 0.849 177.124 176.300 -0.042 0.000 1.063 159 D CA -0.346 53.637 54.000 -0.027 0.000 0.847 159 D CB -0.197 40.593 40.800 -0.016 0.000 0.933 159 D HN 0.738 nan 8.370 nan 0.000 0.513 160 I N -3.151 117.386 120.570 -0.055 0.000 2.892 160 I HA 0.569 4.735 4.170 -0.006 0.000 0.306 160 I C -0.806 175.229 176.117 -0.136 0.000 1.078 160 I CA -1.004 60.245 61.300 -0.085 0.000 1.032 160 I CB 2.566 40.528 38.000 -0.064 0.000 1.229 160 I HN -0.387 nan 8.210 nan 0.000 0.435 161 E N 2.605 122.693 120.200 -0.186 0.000 2.183 161 E HA 0.313 4.659 4.350 -0.006 0.000 0.271 161 E C -0.965 175.450 176.600 -0.308 0.000 0.919 161 E CA -0.538 55.714 56.400 -0.248 0.000 0.781 161 E CB 2.214 31.773 29.700 -0.235 0.000 1.140 161 E HN 0.695 nan 8.360 nan 0.000 0.402 162 S N 1.569 117.050 115.700 -0.364 0.000 2.585 162 S HA 0.121 4.587 4.470 -0.006 0.000 0.273 162 S C 0.758 175.246 174.600 -0.186 0.000 1.339 162 S CA -0.370 57.677 58.200 -0.256 0.000 1.028 162 S CB 0.211 63.191 63.200 -0.367 0.000 0.906 162 S HN 0.397 nan 8.310 nan 0.000 0.528 163 F N 2.059 122.019 119.950 0.017 0.000 2.502 163 F HA 0.226 4.749 4.527 -0.006 0.000 0.298 163 F C 0.807 176.603 175.800 -0.007 0.000 1.111 163 F CA 0.394 58.371 58.000 -0.039 0.000 1.445 163 F CB -0.160 38.806 39.000 -0.056 0.000 1.081 163 F HN 0.364 nan 8.300 nan 0.000 0.558 164 L N 1.510 122.899 121.223 0.276 0.000 2.283 164 L HA 0.159 4.495 4.340 -0.006 0.000 0.287 164 L C 0.329 177.325 176.870 0.210 0.000 1.073 164 L CA -0.579 54.428 54.840 0.279 0.000 0.822 164 L CB 0.181 42.510 42.059 0.449 0.000 1.186 164 L HN -0.085 nan 8.230 nan 0.000 0.436 165 E N 1.281 121.562 120.200 0.135 0.000 2.371 165 E HA 0.045 4.392 4.350 -0.006 0.000 0.257 165 E C 0.852 177.532 176.600 0.133 0.000 1.134 165 E CA -0.162 56.298 56.400 0.100 0.000 0.919 165 E CB 1.134 30.864 29.700 0.049 0.000 1.025 165 E HN 0.453 nan 8.360 nan 0.000 0.438 166 S N 0.622 116.387 115.700 0.109 0.000 2.402 166 S HA -0.132 4.334 4.470 -0.006 0.000 0.229 166 S C 1.687 176.341 174.600 0.089 0.000 1.021 166 S CA 1.542 59.809 58.200 0.111 0.000 0.974 166 S CB -0.078 63.175 63.200 0.088 0.000 0.800 166 S HN 0.517 nan 8.310 nan 0.000 0.484 167 S N 0.446 116.187 115.700 0.069 0.000 2.489 167 S HA 0.081 4.547 4.470 -0.006 0.000 0.228 167 S C 1.429 176.073 174.600 0.074 0.000 0.995 167 S CA 0.402 58.637 58.200 0.058 0.000 0.934 167 S CB -0.317 62.905 63.200 0.038 0.000 0.771 167 S HN 0.645 nan 8.310 nan 0.000 0.522 168 E N 2.006 122.262 120.200 0.093 0.000 2.014 168 E HA 0.015 4.362 4.350 -0.006 0.000 0.190 168 E C 2.248 178.954 176.600 0.176 0.000 0.980 168 E CA 1.320 57.795 56.400 0.126 0.000 0.807 168 E CB -0.425 29.346 29.700 0.119 0.000 0.770 168 E HN 0.745 nan 8.360 nan 0.000 0.451 169 I N -0.966 119.720 120.570 0.193 0.000 2.493 169 I HA 0.079 4.245 4.170 -0.006 0.000 0.254 169 I C 1.429 177.613 176.117 0.112 0.000 1.160 169 I CA 0.928 62.343 61.300 0.192 0.000 1.445 169 I CB -0.824 37.294 38.000 0.196 0.000 1.086 169 I HN 0.196 nan 8.210 nan 0.000 0.433 170 G N 1.548 110.406 108.800 0.096 0.000 2.566 170 G HA2 -0.378 3.578 3.960 -0.006 0.000 0.280 170 G HA3 -0.378 3.578 3.960 -0.006 0.000 0.280 170 G C 0.733 175.658 174.900 0.042 0.000 1.225 170 G CA 0.790 45.928 45.100 0.064 0.000 0.966 170 G HN 0.897 nan 8.290 nan 0.000 0.560 171 A N -0.795 122.041 122.820 0.027 0.000 2.251 171 A HA 0.515 4.831 4.320 -0.006 0.000 0.209 171 A C 2.355 179.935 177.584 -0.007 0.000 1.187 171 A CA 1.818 53.860 52.037 0.009 0.000 0.823 171 A CB -0.255 18.751 19.000 0.010 0.000 0.846 171 A HN 1.240 nan 8.150 nan 0.000 0.486 172 S N -0.831 114.867 115.700 -0.004 0.000 2.515 172 S HA 0.192 4.659 4.470 -0.006 0.000 0.231 172 S C 0.263 174.821 174.600 -0.069 0.000 0.987 172 S CA 0.570 58.754 58.200 -0.026 0.000 0.936 172 S CB -0.224 62.966 63.200 -0.017 0.000 0.766 172 S HN 0.510 nan 8.310 nan 0.000 0.528 173 L N 1.541 122.711 121.223 -0.087 0.000 2.614 173 L HA 0.373 4.709 4.340 -0.006 0.000 0.264 173 L C -2.143 174.591 176.870 -0.226 0.000 0.940 173 L CA -0.359 54.364 54.840 -0.195 0.000 0.903 173 L CB 1.874 43.813 42.059 -0.199 0.000 1.306 173 L HN -0.089 nan 8.230 nan 0.000 0.410 174 D N 4.070 124.309 120.400 -0.269 0.000 2.649 174 D HA 0.374 5.011 4.640 -0.006 0.000 0.249 174 D C -1.104 175.052 176.300 -0.240 0.000 1.112 174 D CA -0.164 53.733 54.000 -0.171 0.000 0.850 174 D CB 2.259 43.017 40.800 -0.069 0.000 1.399 174 D HN 0.090 nan 8.370 nan 0.000 0.503 175 F N 1.666 121.635 119.950 0.033 0.000 2.411 175 F HA 0.399 4.922 4.527 -0.007 0.000 0.350 175 F C 0.752 176.583 175.800 0.051 0.000 1.114 175 F CA -0.453 57.574 58.000 0.045 0.000 1.135 175 F CB 0.907 39.940 39.000 0.054 0.000 1.120 175 F HN 0.086 nan 8.300 nan 0.000 0.495 176 I N 5.740 126.464 120.570 0.257 0.000 2.362 176 I HA 0.318 4.484 4.170 -0.006 0.000 0.289 176 I C -2.321 173.947 176.117 0.252 0.000 0.994 176 I CA -2.332 59.101 61.300 0.221 0.000 1.158 176 I CB 1.599 39.725 38.000 0.209 0.000 1.315 176 I HN 0.311 nan 8.210 nan 0.000 0.451 177 P HA 0.220 nan 4.420 nan 0.000 0.266 177 P C -0.882 176.475 177.300 0.095 0.000 1.195 177 P CA -0.045 63.124 63.100 0.116 0.000 0.768 177 P CB 0.796 32.539 31.700 0.071 0.000 0.838 178 A N 2.223 125.076 122.820 0.055 0.000 2.604 178 A HA 0.584 4.900 4.320 -0.006 0.000 0.295 178 A C -1.487 176.083 177.584 -0.024 0.000 1.067 178 A CA -0.619 51.402 52.037 -0.027 0.000 0.683 178 A CB 1.498 20.438 19.000 -0.100 0.000 1.281 178 A HN 0.488 nan 8.150 nan 0.000 0.407 179 Q N 0.843 120.611 119.800 -0.053 0.000 2.377 179 Q HA 0.790 5.126 4.340 -0.006 0.000 0.271 179 Q C -0.177 175.797 176.000 -0.043 0.000 1.077 179 Q CA -0.603 55.181 55.803 -0.031 0.000 0.820 179 Q CB 2.309 31.038 28.738 -0.016 0.000 1.347 179 Q HN 1.878 nan 8.270 nan 0.000 0.444 180 G N 0.515 109.306 108.800 -0.015 0.000 2.442 180 G HA2 0.157 4.113 3.960 -0.006 0.000 0.296 180 G HA3 0.157 4.113 3.960 -0.006 0.000 0.296 180 G C 0.056 174.963 174.900 0.011 0.000 1.564 180 G CA -0.345 44.752 45.100 -0.006 0.000 0.828 180 G HN 0.605 nan 8.290 nan 0.000 0.571 181 Q N -0.455 119.352 119.800 0.012 0.000 2.226 181 Q HA -0.010 4.326 4.340 -0.006 0.000 0.204 181 Q C 0.344 176.357 176.000 0.022 0.000 0.975 181 Q CA 1.819 57.631 55.803 0.015 0.000 0.866 181 Q CB 0.213 28.957 28.738 0.011 0.000 0.915 181 Q HN 0.311 nan 8.270 nan 0.000 0.440 182 D N -0.041 120.377 120.400 0.030 0.000 2.462 182 D HA 0.201 4.837 4.640 -0.006 0.000 0.221 182 D C 1.019 177.353 176.300 0.057 0.000 1.173 182 D CA -0.079 53.944 54.000 0.038 0.000 0.831 182 D CB 0.447 41.270 40.800 0.039 0.000 1.001 182 D HN 0.233 nan 8.370 nan 0.000 0.499 183 L N 0.365 121.623 121.223 0.060 0.000 2.376 183 L HA -0.024 4.312 4.340 -0.006 0.000 0.219 183 L C 1.581 178.504 176.870 0.087 0.000 1.133 183 L CA 1.209 56.100 54.840 0.084 0.000 0.816 183 L CB -0.012 42.093 42.059 0.077 0.000 0.933 183 L HN 0.087 nan 8.230 nan 0.000 0.449 184 T N -5.065 109.530 114.554 0.068 0.000 3.231 184 T HA 0.217 4.563 4.350 -0.006 0.000 0.292 184 T C 0.146 174.882 174.700 0.060 0.000 1.001 184 T CA -0.262 61.880 62.100 0.070 0.000 0.920 184 T CB -0.069 68.834 68.868 0.057 0.000 1.140 184 T HN -0.113 nan 8.240 nan 0.000 0.525 185 V N 2.225 122.169 119.914 0.051 0.000 2.924 185 V HA 0.252 4.368 4.120 -0.006 0.000 0.305 185 V C 0.422 176.538 176.094 0.036 0.000 1.073 185 V CA -0.312 62.008 62.300 0.034 0.000 1.098 185 V CB 0.944 32.778 31.823 0.019 0.000 1.000 185 V HN 0.713 nan 8.190 nan 0.000 0.484 186 D N 3.538 123.953 120.400 0.024 0.000 2.506 186 D HA -0.072 4.564 4.640 -0.006 0.000 0.234 186 D C 1.249 177.558 176.300 0.014 0.000 1.143 186 D CA 0.458 54.472 54.000 0.024 0.000 0.871 186 D CB 0.586 41.392 40.800 0.010 0.000 1.190 186 D HN 0.725 nan 8.370 nan 0.000 0.459 187 N N 1.568 120.284 118.700 0.027 0.000 2.515 187 N HA -0.152 4.584 4.740 -0.006 0.000 0.185 187 N C 1.178 176.681 175.510 -0.012 0.000 1.109 187 N CA 1.274 54.339 53.050 0.024 0.000 0.903 187 N CB -0.526 37.993 38.487 0.054 0.000 0.969 187 N HN 0.485 nan 8.380 nan 0.000 0.450 188 T N -3.383 111.154 114.554 -0.029 0.000 3.088 188 T HA 0.120 4.466 4.350 -0.006 0.000 0.259 188 T C 1.704 176.329 174.700 -0.124 0.000 1.122 188 T CA 0.313 62.372 62.100 -0.068 0.000 1.095 188 T CB -0.423 68.415 68.868 -0.051 0.000 0.930 188 T HN -0.051 nan 8.240 nan 0.000 0.508 189 V N 2.262 122.112 119.914 -0.107 0.000 2.453 189 V HA 0.101 4.217 4.120 -0.006 0.000 0.247 189 V C 1.673 177.632 176.094 -0.225 0.000 1.048 189 V CA 1.512 63.730 62.300 -0.137 0.000 1.049 189 V CB -0.866 30.910 31.823 -0.077 0.000 0.672 189 V HN 0.886 nan 8.190 nan 0.000 0.457 190 T N -4.401 110.027 114.554 -0.210 0.000 2.906 190 T HA 0.380 4.726 4.350 -0.006 0.000 0.295 190 T C -1.046 173.514 174.700 -0.233 0.000 1.075 190 T CA -0.721 61.245 62.100 -0.223 0.000 1.005 190 T CB 1.617 70.458 68.868 -0.046 0.000 1.136 190 T HN 0.150 nan 8.240 nan 0.000 0.498 191 W N 2.392 123.703 121.300 0.017 0.000 2.585 191 W HA 0.508 5.164 4.660 -0.007 0.000 0.337 191 W C -0.029 176.508 176.519 0.031 0.000 1.226 191 W CA 0.255 57.611 57.345 0.019 0.000 1.463 191 W CB -0.018 29.449 29.460 0.011 0.000 1.458 191 W HN 0.829 nan 8.180 nan 0.000 0.458 192 D N 1.075 121.596 120.400 0.202 0.000 2.768 192 D HA 0.154 4.790 4.640 -0.006 0.000 0.327 192 D C -1.399 174.973 176.300 0.119 0.000 1.302 192 D CA -0.822 53.268 54.000 0.150 0.000 0.897 192 D CB 1.443 42.313 40.800 0.116 0.000 1.420 192 D HN 0.066 nan 8.370 nan 0.000 0.494 193 L N 1.811 123.092 121.223 0.096 0.000 2.562 193 L HA 0.294 4.630 4.340 -0.006 0.000 0.271 193 L C 0.243 177.160 176.870 0.077 0.000 1.167 193 L CA 0.681 55.564 54.840 0.072 0.000 0.917 193 L CB -0.156 41.937 42.059 0.057 0.000 1.187 193 L HN 0.422 nan 8.230 nan 0.000 0.482 197 K N 2.907 123.038 120.400 -0.448 0.000 2.265 197 K HA 0.679 4.995 4.320 -0.006 0.000 0.267 197 K C -1.530 174.818 176.600 -0.420 0.000 0.994 197 K CA -0.362 55.740 56.287 -0.309 0.000 0.860 197 K CB 0.910 33.204 32.500 -0.343 0.000 1.099 197 K HN 0.336 nan 8.250 nan 0.000 0.448 198 F N 5.096 124.954 119.950 -0.155 0.000 2.388 198 F HA 0.309 4.833 4.527 -0.006 0.000 0.358 198 F C -0.449 175.398 175.800 0.079 0.000 1.122 198 F CA -1.188 56.766 58.000 -0.077 0.000 1.056 198 F CB 0.899 39.797 39.000 -0.170 0.000 1.155 198 F HN 0.204 nan 8.300 nan 0.000 0.461 199 L N 5.194 126.536 121.223 0.198 0.000 2.265 199 L HA 0.590 4.926 4.340 -0.006 0.000 0.288 199 L C -0.061 176.925 176.870 0.193 0.000 1.058 199 L CA -0.688 54.259 54.840 0.177 0.000 0.809 199 L CB 1.154 43.265 42.059 0.086 0.000 1.179 199 L HN 0.449 nan 8.230 nan 0.000 0.429 200 V N 0.563 120.597 119.914 0.199 0.000 3.001 200 V HA 0.642 4.758 4.120 -0.006 0.000 0.314 200 V C 0.713 176.876 176.094 0.115 0.000 1.099 200 V CA -0.797 61.607 62.300 0.173 0.000 0.989 200 V CB 1.899 33.847 31.823 0.208 0.000 1.040 200 V HN 0.569 nan 8.190 nan 0.000 0.434 201 N N 0.886 119.636 118.700 0.082 0.000 2.142 201 N HA 0.016 4.752 4.740 -0.006 0.000 0.186 201 N C 0.317 175.855 175.510 0.048 0.000 1.023 201 N CA 1.423 54.506 53.050 0.056 0.000 0.852 201 N CB 0.033 38.544 38.487 0.039 0.000 0.998 201 N HN 0.933 nan 8.380 nan 0.000 0.424 202 E N -0.359 119.866 120.200 0.041 0.000 2.275 202 E HA 0.244 4.590 4.350 -0.006 0.000 0.270 202 E C -1.543 175.068 176.600 0.017 0.000 0.882 202 E CA -0.681 55.733 56.400 0.024 0.000 0.758 202 E CB 1.416 31.117 29.700 0.002 0.000 1.195 202 E HN -0.112 nan 8.360 nan 0.000 0.419 203 L N 4.578 125.814 121.223 0.021 0.000 2.342 203 L HA 0.231 4.567 4.340 -0.006 0.000 0.285 203 L C -0.734 176.096 176.870 -0.066 0.000 1.095 203 L CA 0.276 55.116 54.840 -0.000 0.000 0.843 203 L CB 0.488 42.572 42.059 0.041 0.000 1.201 203 L HN 0.417 nan 8.230 nan 0.000 0.445 204 D N 5.219 125.543 120.400 -0.127 0.000 2.485 204 D HA 0.088 4.724 4.640 -0.006 0.000 0.221 204 D C 1.295 177.441 176.300 -0.257 0.000 1.112 204 D CA -0.340 53.562 54.000 -0.163 0.000 0.911 204 D CB 0.531 41.236 40.800 -0.158 0.000 1.019 204 D HN 0.403 nan 8.370 nan 0.000 0.516 205 I N 2.517 122.963 120.570 -0.207 0.000 2.208 205 I HA -0.248 3.918 4.170 -0.006 0.000 0.245 205 I C 2.292 178.233 176.117 -0.292 0.000 1.097 205 I CA 0.868 62.026 61.300 -0.237 0.000 1.363 205 I CB -1.285 36.656 38.000 -0.098 0.000 1.051 205 I HN 0.396 nan 8.210 nan 0.000 0.413 206 A N 0.482 123.178 122.820 -0.207 0.000 1.908 206 A HA -0.198 4.118 4.320 -0.006 0.000 0.218 206 A C 2.589 180.030 177.584 -0.239 0.000 1.181 206 A CA 2.275 54.203 52.037 -0.182 0.000 0.627 206 A CB -0.765 18.159 19.000 -0.127 0.000 0.818 206 A HN 0.443 nan 8.150 nan 0.000 0.445 207 S N -0.315 115.218 115.700 -0.279 0.000 2.383 207 S HA -0.041 4.425 4.470 -0.006 0.000 0.227 207 S C 1.806 176.149 174.600 -0.428 0.000 1.026 207 S CA 1.353 59.371 58.200 -0.303 0.000 0.981 207 S CB -0.378 62.650 63.200 -0.287 0.000 0.818 207 S HN 0.499 nan 8.310 nan 0.000 0.472 208 L N 0.763 121.602 121.223 -0.639 0.000 2.072 208 L HA 0.009 4.345 4.340 -0.006 0.000 0.205 208 L C 2.708 179.139 176.870 -0.731 0.000 1.079 208 L CA 0.995 55.276 54.840 -0.933 0.000 0.752 208 L CB -0.332 40.631 42.059 -1.827 0.000 0.906 208 L HN 0.185 nan 8.230 nan 0.000 0.436 209 R N -0.487 119.628 120.500 -0.643 0.000 2.096 209 R HA -0.215 4.121 4.340 -0.006 0.000 0.235 209 R C 2.294 178.445 176.300 -0.250 0.000 1.127 209 R CA 1.327 57.149 56.100 -0.463 0.000 0.968 209 R CB -0.170 29.984 30.300 -0.243 0.000 0.861 209 R HN 0.236 nan 8.270 nan 0.000 0.440 210 Q N 1.263 120.926 119.800 -0.229 0.000 2.049 210 Q HA -0.135 4.202 4.340 -0.006 0.000 0.198 210 Q C 1.788 177.670 176.000 -0.197 0.000 0.971 210 Q CA 1.699 57.407 55.803 -0.157 0.000 0.833 210 Q CB -0.069 28.582 28.738 -0.144 0.000 0.896 210 Q HN 0.094 nan 8.270 nan 0.000 0.434 211 K N -0.921 119.281 120.400 -0.330 0.000 2.020 211 K HA -0.153 4.163 4.320 -0.006 0.000 0.212 211 K C 0.717 176.888 176.600 -0.715 0.000 1.050 211 K CA 1.599 57.576 56.287 -0.517 0.000 0.929 211 K CB -0.205 31.868 32.500 -0.712 0.000 0.714 211 K HN 0.250 nan 8.250 nan 0.000 0.443 212 F N 0.996 120.704 119.950 -0.403 0.000 2.660 212 F HA 0.147 4.670 4.527 -0.007 0.000 0.297 212 F C 1.628 177.419 175.800 -0.015 0.000 1.132 212 F CA -0.117 57.669 58.000 -0.358 0.000 1.372 212 F CB 0.080 38.922 39.000 -0.262 0.000 1.003 212 F HN 0.225 nan 8.300 nan 0.000 0.524 213 E N 0.932 121.196 120.200 0.107 0.000 2.147 213 E HA -0.260 4.086 4.350 -0.006 0.000 0.199 213 E C 2.053 178.794 176.600 0.234 0.000 1.005 213 E CA 1.908 58.421 56.400 0.188 0.000 0.810 213 E CB 0.048 29.799 29.700 0.085 0.000 0.736 213 E HN 0.397 nan 8.360 nan 0.000 0.460 214 S N -1.103 114.741 115.700 0.239 0.000 2.515 214 S HA -0.009 4.457 4.470 -0.006 0.000 0.231 214 S C 0.992 175.748 174.600 0.260 0.000 0.987 214 S CA 0.619 58.963 58.200 0.239 0.000 0.936 214 S CB 0.242 63.596 63.200 0.257 0.000 0.766 214 S HN 0.162 nan 8.310 nan 0.000 0.528 215 T N 1.214 115.965 114.554 0.330 0.000 2.910 215 T HA 0.349 4.695 4.350 -0.006 0.000 0.287 215 T C -1.334 173.514 174.700 0.247 0.000 1.050 215 T CA -0.815 61.486 62.100 0.334 0.000 1.011 215 T CB 1.535 70.683 68.868 0.467 0.000 1.195 215 T HN 0.233 nan 8.240 nan 0.000 0.540 216 E N 1.176 121.467 120.200 0.153 0.000 2.313 216 E HA 0.454 4.800 4.350 -0.006 0.000 0.276 216 E C -1.208 175.423 176.600 0.052 0.000 1.031 216 E CA -0.243 56.157 56.400 -0.000 0.000 0.857 216 E CB 0.857 30.546 29.700 -0.017 0.000 1.040 216 E HN 0.552 nan 8.360 nan 0.000 0.408 217 Y N 0.476 120.754 120.300 -0.038 0.000 2.744 217 Y HA 0.688 5.234 4.550 -0.006 0.000 0.330 217 Y C -1.688 174.124 175.900 -0.148 0.000 1.263 217 Y CA -1.732 56.257 58.100 -0.185 0.000 1.065 217 Y CB 1.183 39.469 38.460 -0.291 0.000 1.306 217 Y HN 0.406 nan 8.280 nan 0.000 0.459 218 F N 2.184 121.987 119.950 -0.244 0.000 2.607 218 F HA 0.722 5.246 4.527 -0.005 0.000 0.322 218 F C -2.078 173.482 175.800 -0.400 0.000 1.176 218 F CA -1.512 56.332 58.000 -0.260 0.000 0.977 218 F CB 1.305 40.203 39.000 -0.170 0.000 1.242 218 F HN 0.508 nan 8.300 nan 0.000 0.465 219 I N 8.205 128.182 120.570 -0.989 0.000 2.355 219 I HA 0.381 4.547 4.170 -0.006 0.000 0.288 219 I C -2.177 173.127 176.117 -1.355 0.000 0.999 219 I CA -2.009 58.721 61.300 -0.951 0.000 1.163 219 I CB 1.454 39.210 38.000 -0.406 0.000 1.316 219 I HN 0.382 nan 8.210 nan 0.000 0.454 220 P HA 0.116 nan 4.420 nan 0.000 0.269 220 P C 0.122 177.104 177.300 -0.530 0.000 1.215 220 P CA -0.315 62.225 63.100 -0.933 0.000 0.780 220 P CB 1.199 32.379 31.700 -0.867 0.000 0.898 221 K N 0.889 121.112 120.400 -0.294 0.000 2.113 221 K HA -0.132 4.184 4.320 -0.006 0.000 0.208 221 K C 2.080 178.586 176.600 -0.156 0.000 1.047 221 K CA 2.170 58.352 56.287 -0.176 0.000 0.928 221 K CB -0.409 32.042 32.500 -0.082 0.000 0.716 221 K HN 0.561 nan 8.250 nan 0.000 0.446 222 S N 0.636 116.243 115.700 -0.155 0.000 2.447 222 S HA -0.112 4.355 4.470 -0.006 0.000 0.233 222 S C 0.338 174.849 174.600 -0.148 0.000 1.006 222 S CA 0.669 58.801 58.200 -0.113 0.000 0.957 222 S CB -0.262 62.901 63.200 -0.061 0.000 0.773 222 S HN 0.305 nan 8.310 nan 0.000 0.507 223 E N 0.357 120.403 120.200 -0.257 0.000 2.440 223 E HA -0.222 4.124 4.350 -0.006 0.000 0.246 223 E C 0.481 176.971 176.600 -0.184 0.000 1.165 223 E CA 0.774 57.021 56.400 -0.254 0.000 0.726 223 E CB -1.226 28.381 29.700 -0.155 0.000 1.271 223 E HN 0.667 nan 8.360 nan 0.000 0.397 224 K N -0.481 119.800 120.400 -0.198 0.000 2.314 224 K HA 0.079 4.395 4.320 -0.006 0.000 0.198 224 K C 0.761 177.437 176.600 0.127 0.000 1.045 224 K CA 0.964 57.260 56.287 0.016 0.000 0.988 224 K CB 0.242 32.824 32.500 0.137 0.000 0.783 224 K HN 0.252 nan 8.250 nan 0.000 0.484 225 F N -2.299 117.590 119.950 -0.102 0.000 2.692 225 F HA 0.580 5.104 4.527 -0.005 0.000 0.320 225 F C -1.149 174.530 175.800 -0.201 0.000 1.123 225 F CA -1.853 56.026 58.000 -0.202 0.000 0.961 225 F CB 0.838 39.446 39.000 -0.653 0.000 1.383 225 F HN -0.272 nan 8.300 nan 0.000 0.483 226 F N 2.251 122.154 119.950 -0.078 0.000 2.547 226 F HA 0.732 5.256 4.527 -0.006 0.000 0.316 226 F C -1.945 173.902 175.800 0.078 0.000 1.121 226 F CA -1.122 56.820 58.000 -0.097 0.000 0.911 226 F CB 1.895 40.823 39.000 -0.120 0.000 1.179 226 F HN 0.624 nan 8.300 nan 0.000 0.443 227 L N 6.394 127.362 121.223 -0.425 0.000 2.345 227 L HA 0.770 5.106 4.340 -0.006 0.000 0.274 227 L C -0.302 176.408 176.870 -0.268 0.000 0.999 227 L CA -0.102 54.677 54.840 -0.102 0.000 0.849 227 L CB 0.938 43.048 42.059 0.085 0.000 1.220 227 L HN 0.693 nan 8.230 nan 0.000 0.422 228 G N 3.069 111.761 108.800 -0.181 0.000 2.601 228 G HA2 0.603 4.560 3.960 -0.006 0.000 0.317 228 G HA3 0.603 4.560 3.960 -0.006 0.000 0.317 228 G C -1.355 173.438 174.900 -0.178 0.000 1.246 228 G CA -0.660 44.114 45.100 -0.543 0.000 1.012 228 G HN 0.513 nan 8.290 nan 0.000 0.494 229 K N -0.205 120.146 120.400 -0.082 0.000 2.507 229 K HA 0.323 4.639 4.320 -0.006 0.000 0.251 229 K C -1.415 175.453 176.600 0.447 0.000 0.943 229 K CA -0.661 55.742 56.287 0.192 0.000 0.794 229 K CB 2.130 34.735 32.500 0.175 0.000 1.188 229 K HN 0.466 nan 8.250 nan 0.000 0.428 230 D N 1.381 122.069 120.400 0.479 0.000 2.383 230 D HA 0.182 4.818 4.640 -0.006 0.000 0.248 230 D C 0.659 177.213 176.300 0.423 0.000 1.170 230 D CA -0.063 54.304 54.000 0.612 0.000 0.977 230 D CB 1.047 42.132 40.800 0.474 0.000 1.120 230 D HN 0.488 nan 8.370 nan 0.000 0.481 231 R N 0.335 121.009 120.500 0.289 0.000 2.328 231 R HA -0.074 4.262 4.340 -0.006 0.000 0.207 231 R C 0.674 177.041 176.300 0.112 0.000 1.056 231 R CA 0.568 56.746 56.100 0.131 0.000 1.016 231 R CB -0.213 30.053 30.300 -0.056 0.000 0.872 231 R HN 0.374 nan 8.270 nan 0.000 0.471 232 N N -0.184 118.603 118.700 0.145 0.000 2.251 232 N HA -0.026 4.711 4.740 -0.006 0.000 0.217 232 N C -0.266 175.330 175.510 0.143 0.000 1.124 232 N CA -0.157 52.971 53.050 0.131 0.000 0.843 232 N CB 0.070 38.642 38.487 0.142 0.000 1.024 232 N HN -0.076 nan 8.380 nan 0.000 0.501 233 N N -1.099 117.699 118.700 0.165 0.000 2.878 233 N HA -0.138 4.599 4.740 -0.006 0.000 0.247 233 N C -1.111 174.489 175.510 0.150 0.000 1.021 233 N CA 0.568 53.707 53.050 0.149 0.000 0.873 233 N CB -1.686 36.865 38.487 0.107 0.000 1.128 233 N HN 0.211 nan 8.380 nan 0.000 0.571 234 V N 1.675 121.696 119.914 0.180 0.000 2.479 234 V HA 0.019 4.136 4.120 -0.006 0.000 0.281 234 V C 1.129 177.344 176.094 0.202 0.000 1.031 234 V CA -0.008 62.399 62.300 0.178 0.000 1.038 234 V CB 0.796 32.737 31.823 0.197 0.000 0.981 234 V HN 0.077 nan 8.190 nan 0.000 0.478 235 E N 4.697 124.998 120.200 0.167 0.000 2.413 235 E HA 0.254 4.600 4.350 -0.006 0.000 0.263 235 E C -0.774 175.959 176.600 0.221 0.000 1.015 235 E CA -0.068 56.441 56.400 0.180 0.000 0.916 235 E CB 0.673 30.472 29.700 0.164 0.000 0.947 235 E HN 0.495 nan 8.360 nan 0.000 0.440 236 L N 4.008 125.383 121.223 0.254 0.000 2.318 236 L HA 0.348 4.684 4.340 -0.006 0.000 0.277 236 L C -0.852 176.176 176.870 0.264 0.000 1.008 236 L CA -0.754 54.274 54.840 0.313 0.000 0.846 236 L CB 0.834 43.136 42.059 0.406 0.000 1.220 236 L HN 0.467 nan 8.230 nan 0.000 0.423 237 W N 5.661 126.948 121.300 -0.023 0.000 2.475 237 W HA 0.527 5.184 4.660 -0.006 0.000 0.317 237 W C -2.024 174.486 176.519 -0.015 0.000 1.046 237 W CA -1.285 56.092 57.345 0.052 0.000 1.215 237 W CB 1.411 30.853 29.460 -0.029 0.000 1.335 237 W HN 0.203 nan 8.180 nan 0.000 0.471 238 F N 4.727 124.958 119.950 0.469 0.000 2.495 238 F HA 0.417 4.941 4.527 -0.005 0.000 0.327 238 F C 0.233 176.239 175.800 0.343 0.000 1.103 238 F CA -0.640 57.611 58.000 0.418 0.000 0.949 238 F CB 1.901 41.046 39.000 0.242 0.000 1.142 238 F HN 0.372 nan 8.300 nan 0.000 0.457 239 E N 0.461 120.970 120.200 0.515 0.000 2.407 239 E HA 0.359 4.705 4.350 -0.006 0.000 0.279 239 E C -1.761 175.005 176.600 0.277 0.000 1.012 239 E CA -1.173 55.460 56.400 0.388 0.000 0.800 239 E CB 1.555 31.548 29.700 0.487 0.000 1.276 239 E HN 0.566 nan 8.360 nan 0.000 0.452 240 E N 1.101 121.422 120.200 0.202 0.000 2.373 240 E HA 0.184 4.531 4.350 -0.006 0.000 0.267 240 E C 0.297 176.973 176.600 0.128 0.000 1.032 240 E CA -0.448 56.037 56.400 0.142 0.000 0.889 240 E CB 1.213 30.974 29.700 0.101 0.000 0.984 240 E HN 0.315 nan 8.360 nan 0.000 0.425 241 V N 0.000 119.973 119.914 0.099 0.000 2.409 241 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 241 V CA 0.000 62.342 62.300 0.069 0.000 1.235 241 V CB 0.000 31.853 31.823 0.050 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556