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 2b82_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPSPLNPGTN VARLAEQAPI HWVSVAQIEN SLAGRPPMAV GFDIDDTVLF DATA SEQUENCE SSPGFWRGKK TFSPESEDYL KNPVFWEKMN NGWDEFSIPK EVARQLIDMH DATA SEQUENCE VRRGDAIFFV TGRSPTKTET VSKTLADNFH IPATNMNPVI FAGDKPGQNT DATA SEQUENCE KSQWLQDKNI RIFYGDSDND ITAARDVGAR GIRILRASNS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y 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 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 P HA 0.527 nan 4.420 nan 0.000 0.276 3 P C -0.807 176.496 177.300 0.005 0.000 1.235 3 P CA -0.250 62.853 63.100 0.005 0.000 0.772 3 P CB 0.988 32.691 31.700 0.004 0.000 0.871 4 S N 2.916 118.619 115.700 0.005 0.000 2.466 4 S HA 0.405 4.873 4.470 -0.003 0.000 0.313 4 S C -2.134 172.469 174.600 0.004 0.000 1.078 4 S CA -1.366 56.837 58.200 0.005 0.000 1.115 4 S CB -0.660 62.543 63.200 0.006 0.000 1.006 4 S HN 0.233 nan 8.310 nan 0.000 0.487 5 P HA 0.124 nan 4.420 nan 0.000 0.271 5 P C 1.014 178.316 177.300 0.003 0.000 1.218 5 P CA -0.638 62.464 63.100 0.003 0.000 0.780 5 P CB 0.529 32.231 31.700 0.003 0.000 0.901 6 L N 1.672 122.897 121.223 0.002 0.000 2.042 6 L HA -0.101 4.237 4.340 -0.003 0.000 0.210 6 L C 0.307 177.178 176.870 0.002 0.000 1.076 6 L CA 1.908 56.749 54.840 0.002 0.000 0.749 6 L CB -0.418 41.642 42.059 0.002 0.000 0.893 6 L HN 0.336 nan 8.230 nan 0.000 0.432 7 N N 0.141 118.842 118.700 0.002 0.000 2.851 7 N HA 0.264 5.001 4.740 -0.003 0.000 0.248 7 N C -1.808 173.703 175.510 0.002 0.000 1.221 7 N CA -0.740 52.311 53.050 0.001 0.000 0.847 7 N CB 0.981 39.468 38.487 0.001 0.000 1.150 7 N HN 0.267 nan 8.380 nan 0.000 0.507 8 P HA 0.027 nan 4.420 nan 0.000 0.222 8 P C 0.836 178.137 177.300 0.002 0.000 1.153 8 P CA 0.724 63.826 63.100 0.003 0.000 0.798 8 P CB 0.590 32.292 31.700 0.003 0.000 0.796 9 G N -0.830 107.972 108.800 0.002 0.000 2.752 9 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.234 9 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.234 9 G C -0.438 174.463 174.900 0.002 0.000 1.367 9 G CA 0.019 45.120 45.100 0.002 0.000 0.879 9 G HN 0.625 nan 8.290 nan 0.000 0.563 10 T N -1.102 113.454 114.554 0.002 0.000 2.665 10 T HA 0.649 4.997 4.350 -0.003 0.000 0.303 10 T C -0.787 173.915 174.700 0.003 0.000 1.334 10 T CA 0.537 62.639 62.100 0.003 0.000 1.011 10 T CB 1.406 70.275 68.868 0.003 0.000 1.573 10 T HN 2.035 nan 8.240 nan 0.000 0.492 11 N N -0.747 117.955 118.700 0.003 0.000 2.610 11 N HA 0.464 5.202 4.740 -0.003 0.000 0.264 11 N C 0.187 175.699 175.510 0.003 0.000 1.348 11 N CA -0.676 52.376 53.050 0.003 0.000 0.819 11 N CB 1.181 39.670 38.487 0.003 0.000 1.521 11 N HN 0.293 nan 8.380 nan 0.000 0.497 12 V N 0.006 119.922 119.914 0.003 0.000 2.809 12 V HA 0.031 4.149 4.120 -0.003 0.000 0.256 12 V C 1.997 178.094 176.094 0.005 0.000 1.080 12 V CA 2.001 64.303 62.300 0.003 0.000 1.102 12 V CB -1.141 30.683 31.823 0.002 0.000 0.705 12 V HN 0.844 nan 8.190 nan 0.000 0.475 13 A N 0.521 123.344 122.820 0.005 0.000 1.877 13 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 13 A C 2.258 179.847 177.584 0.009 0.000 1.186 13 A CA 2.063 54.105 52.037 0.007 0.000 0.620 13 A CB -0.619 18.385 19.000 0.006 0.000 0.822 13 A HN 0.523 nan 8.150 nan 0.000 0.443 14 R N 0.057 120.562 120.500 0.008 0.000 2.081 14 R HA 0.005 4.343 4.340 -0.003 0.000 0.235 14 R C 1.874 178.180 176.300 0.010 0.000 1.131 14 R CA 1.566 57.672 56.100 0.010 0.000 0.960 14 R CB -0.870 29.435 30.300 0.008 0.000 0.856 14 R HN 0.520 nan 8.270 nan 0.000 0.436 15 L N -0.497 120.731 121.223 0.007 0.000 2.083 15 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 15 L C 2.146 179.020 176.870 0.007 0.000 1.083 15 L CA 1.432 56.276 54.840 0.006 0.000 0.752 15 L CB -0.424 41.637 42.059 0.003 0.000 0.899 15 L HN 0.308 nan 8.230 nan 0.000 0.433 16 A N -1.224 121.601 122.820 0.008 0.000 2.238 16 A HA -0.005 4.313 4.320 -0.003 0.000 0.210 16 A C 0.968 178.563 177.584 0.017 0.000 1.179 16 A CA -0.223 51.820 52.037 0.010 0.000 0.827 16 A CB -0.253 18.752 19.000 0.008 0.000 0.856 16 A HN 0.325 nan 8.150 nan 0.000 0.488 17 E N 1.225 121.437 120.200 0.020 0.000 2.415 17 E HA 0.107 4.455 4.350 -0.003 0.000 0.263 17 E C -0.671 175.954 176.600 0.041 0.000 0.995 17 E CA 0.095 56.511 56.400 0.027 0.000 0.915 17 E CB 0.298 30.012 29.700 0.024 0.000 0.951 17 E HN 0.301 nan 8.360 nan 0.000 0.449 18 Q N 1.728 121.560 119.800 0.052 0.000 2.337 18 Q HA 0.432 4.770 4.340 -0.003 0.000 0.266 18 Q C -0.814 175.238 176.000 0.086 0.000 1.023 18 Q CA -0.737 55.117 55.803 0.085 0.000 0.829 18 Q CB 2.024 30.820 28.738 0.097 0.000 1.306 18 Q HN 0.617 nan 8.270 nan 0.000 0.449 19 A N 3.985 126.872 122.820 0.112 0.000 2.425 19 A HA 0.421 4.739 4.320 -0.003 0.000 0.249 19 A C -1.821 175.806 177.584 0.071 0.000 1.084 19 A CA -0.921 51.162 52.037 0.076 0.000 0.781 19 A CB -0.334 18.709 19.000 0.071 0.000 1.019 19 A HN 0.427 nan 8.150 nan 0.000 0.490 20 P HA 0.357 nan 4.420 nan 0.000 0.260 20 P C -0.966 176.301 177.300 -0.055 0.000 1.651 20 P CA 0.541 63.641 63.100 -0.000 0.000 1.139 20 P CB -0.151 31.542 31.700 -0.011 0.000 1.756 21 I N 1.696 122.214 120.570 -0.087 0.000 2.608 21 I HA 0.217 4.385 4.170 -0.003 0.000 0.295 21 I C 0.629 176.612 176.117 -0.223 0.000 1.049 21 I CA -1.029 60.097 61.300 -0.289 0.000 1.063 21 I CB 2.293 39.893 38.000 -0.665 0.000 1.248 21 I HN 0.310 nan 8.210 nan 0.000 0.424 22 H N 5.678 124.573 119.070 -0.292 0.000 3.092 22 H HA 0.149 4.701 4.556 -0.006 0.000 0.263 22 H C -1.099 174.131 175.328 -0.164 0.000 1.611 22 H CA -0.617 55.340 56.048 -0.152 0.000 1.457 22 H CB 0.229 29.936 29.762 -0.091 0.000 1.731 22 H HN 0.440 nan 8.280 nan 0.000 0.532 23 W N 5.058 126.483 121.300 0.209 0.000 2.238 23 W HA 0.275 4.939 4.660 0.007 0.000 0.321 23 W C -0.195 176.385 176.519 0.103 0.000 1.293 23 W CA -0.462 56.946 57.345 0.106 0.000 1.204 23 W CB 0.770 30.274 29.460 0.072 0.000 1.167 23 W HN 0.247 nan 8.180 nan 0.000 0.553 24 V N 0.442 120.533 119.914 0.296 0.000 3.102 24 V HA 0.801 4.919 4.120 -0.003 0.000 0.312 24 V C -0.177 176.007 176.094 0.151 0.000 1.135 24 V CA -1.157 61.242 62.300 0.166 0.000 1.022 24 V CB 1.400 33.243 31.823 0.034 0.000 1.056 24 V HN 0.517 nan 8.190 nan 0.000 0.436 25 S N 0.914 116.674 115.700 0.099 0.000 2.681 25 S HA 0.601 5.069 4.470 -0.003 0.000 0.299 25 S C 0.823 175.453 174.600 0.051 0.000 1.113 25 S CA -0.099 58.139 58.200 0.064 0.000 1.013 25 S CB 1.487 64.713 63.200 0.044 0.000 1.076 25 S HN 1.023 nan 8.310 nan 0.000 0.534 26 V N 1.461 121.393 119.914 0.030 0.000 2.332 26 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 26 V C 2.971 179.070 176.094 0.009 0.000 1.055 26 V CA 2.457 64.766 62.300 0.016 0.000 1.038 26 V CB -1.741 30.077 31.823 -0.008 0.000 0.651 26 V HN 1.012 nan 8.190 nan 0.000 0.450 27 A N -0.819 122.007 122.820 0.012 0.000 1.902 27 A HA -0.296 4.021 4.320 -0.003 0.000 0.217 27 A C 2.188 179.783 177.584 0.018 0.000 1.181 27 A CA 2.009 54.052 52.037 0.010 0.000 0.623 27 A CB -0.463 18.545 19.000 0.013 0.000 0.818 27 A HN 0.634 nan 8.150 nan 0.000 0.443 28 Q N -0.571 119.248 119.800 0.032 0.000 2.079 28 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 28 Q C 2.016 178.037 176.000 0.035 0.000 0.974 28 Q CA 1.490 57.317 55.803 0.040 0.000 0.840 28 Q CB -0.325 28.448 28.738 0.059 0.000 0.898 28 Q HN 0.749 nan 8.270 nan 0.000 0.430 29 I N 0.743 121.336 120.570 0.038 0.000 2.163 29 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 29 I C 2.494 178.623 176.117 0.019 0.000 1.085 29 I CA 1.355 62.681 61.300 0.044 0.000 1.347 29 I CB -0.306 37.749 38.000 0.093 0.000 1.044 29 I HN 0.294 nan 8.210 nan 0.000 0.408 30 E N 1.251 121.446 120.200 -0.008 0.000 2.058 30 E HA -0.308 4.040 4.350 -0.003 0.000 0.194 30 E C 2.096 178.692 176.600 -0.007 0.000 0.997 30 E CA 1.609 57.990 56.400 -0.033 0.000 0.801 30 E CB -0.202 29.473 29.700 -0.042 0.000 0.746 30 E HN 0.426 nan 8.360 nan 0.000 0.450 31 N N 0.201 118.904 118.700 0.006 0.000 2.104 31 N HA -0.188 4.550 4.740 -0.003 0.000 0.190 31 N C 1.956 177.476 175.510 0.018 0.000 1.024 31 N CA 1.788 54.846 53.050 0.013 0.000 0.853 31 N CB -0.157 38.341 38.487 0.019 0.000 1.008 31 N HN 0.217 nan 8.380 nan 0.000 0.424 32 S N 0.141 115.854 115.700 0.022 0.000 2.469 32 S HA -0.031 4.437 4.470 -0.003 0.000 0.238 32 S C 1.826 176.440 174.600 0.023 0.000 0.998 32 S CA 0.532 58.747 58.200 0.025 0.000 0.957 32 S CB -0.257 62.959 63.200 0.027 0.000 0.764 32 S HN 0.376 nan 8.310 nan 0.000 0.514 33 L N 0.931 122.167 121.223 0.022 0.000 2.640 33 L HA 0.446 4.784 4.340 -0.003 0.000 0.230 33 L C 1.124 178.007 176.870 0.022 0.000 1.123 33 L CA -0.168 54.688 54.840 0.027 0.000 0.900 33 L CB -0.353 41.730 42.059 0.039 0.000 1.146 33 L HN 0.291 nan 8.230 nan 0.000 0.484 34 A N 0.580 123.410 122.820 0.016 0.000 2.566 34 A HA 0.360 4.678 4.320 -0.003 0.000 0.245 34 A C 1.493 179.087 177.584 0.017 0.000 1.056 34 A CA 0.938 52.984 52.037 0.014 0.000 0.757 34 A CB -0.330 18.677 19.000 0.012 0.000 0.979 34 A HN 0.622 nan 8.150 nan 0.000 0.508 35 G N 2.209 111.019 108.800 0.017 0.000 2.225 35 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.254 35 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.254 35 G C 0.470 175.383 174.900 0.021 0.000 0.988 35 G CA 0.301 45.411 45.100 0.018 0.000 0.625 35 G HN 0.851 nan 8.290 nan 0.000 0.527 36 R N 1.639 122.154 120.500 0.025 0.000 2.389 36 R HA 0.380 4.718 4.340 -0.003 0.000 0.295 36 R C -1.883 174.438 176.300 0.035 0.000 1.075 36 R CA -1.332 54.785 56.100 0.028 0.000 1.005 36 R CB 0.183 30.502 30.300 0.032 0.000 0.987 36 R HN 0.344 nan 8.270 nan 0.000 0.452 37 P HA 0.188 nan 4.420 nan 0.000 0.272 37 P C -2.460 174.868 177.300 0.048 0.000 1.240 37 P CA -1.393 61.729 63.100 0.036 0.000 0.791 37 P CB -0.472 31.245 31.700 0.030 0.000 0.978 38 P HA 0.032 nan 4.420 nan 0.000 0.263 38 P C -0.087 177.252 177.300 0.066 0.000 1.175 38 P CA 0.958 64.097 63.100 0.066 0.000 0.761 38 P CB 0.017 31.752 31.700 0.059 0.000 0.794 39 M N 0.751 120.399 119.600 0.080 0.000 2.716 39 M HA 0.815 5.293 4.480 -0.003 0.000 0.278 39 M C -1.332 175.023 176.300 0.092 0.000 1.281 39 M CA -1.406 53.936 55.300 0.071 0.000 0.814 39 M CB 2.091 34.723 32.600 0.053 0.000 1.719 39 M HN 0.163 nan 8.290 nan 0.000 0.457 40 A N 1.657 124.537 122.820 0.099 0.000 2.328 40 A HA 0.683 5.001 4.320 -0.003 0.000 0.284 40 A C -0.216 177.414 177.584 0.075 0.000 1.160 40 A CA -0.523 51.618 52.037 0.173 0.000 0.818 40 A CB 0.240 19.363 19.000 0.206 0.000 1.087 40 A HN 1.204 nan 8.150 nan 0.000 0.504 41 V N 0.198 120.156 119.914 0.073 0.000 3.001 41 V HA 1.011 5.129 4.120 -0.003 0.000 0.314 41 V C 0.115 176.212 176.094 0.005 0.000 1.099 41 V CA -0.083 62.158 62.300 -0.098 0.000 0.989 41 V CB 1.612 33.190 31.823 -0.409 0.000 1.040 41 V HN 1.396 nan 8.190 nan 0.000 0.434 42 G N 1.251 110.002 108.800 -0.081 0.000 2.563 42 G HA2 0.782 4.740 3.960 -0.003 0.000 0.302 42 G HA3 0.782 4.740 3.960 -0.003 0.000 0.302 42 G C -1.848 172.888 174.900 -0.273 0.000 1.301 42 G CA -0.698 44.470 45.100 0.114 0.000 0.965 42 G HN 0.646 nan 8.290 nan 0.000 0.480 43 F N 0.091 119.959 119.950 -0.136 0.000 2.529 43 F HA 0.333 4.857 4.527 -0.005 0.000 0.320 43 F C 0.222 175.958 175.800 -0.108 0.000 1.118 43 F CA -0.745 57.096 58.000 -0.265 0.000 0.915 43 F CB 2.505 41.380 39.000 -0.208 0.000 1.161 43 F HN 0.531 nan 8.300 nan 0.000 0.445 44 D N 1.810 122.104 120.400 -0.177 0.000 2.362 44 D HA 0.175 4.813 4.640 -0.003 0.000 0.238 44 D C 0.730 177.176 176.300 0.244 0.000 1.212 44 D CA 0.420 54.493 54.000 0.121 0.000 0.902 44 D CB 0.849 41.667 40.800 0.030 0.000 1.180 44 D HN 0.466 nan 8.370 nan 0.000 0.445 45 I N -0.011 120.692 120.570 0.222 0.000 2.726 45 I HA 0.032 4.200 4.170 -0.003 0.000 0.243 45 I C 0.306 176.536 176.117 0.187 0.000 1.082 45 I CA -0.028 61.388 61.300 0.193 0.000 1.447 45 I CB -0.105 37.966 38.000 0.118 0.000 1.250 45 I HN 0.323 nan 8.210 nan 0.000 0.453 46 D N 2.522 123.038 120.400 0.192 0.000 2.371 46 D HA 0.015 4.653 4.640 -0.003 0.000 0.256 46 D C -0.130 176.268 176.300 0.164 0.000 1.193 46 D CA 0.600 54.708 54.000 0.180 0.000 0.881 46 D CB 0.942 41.830 40.800 0.148 0.000 1.143 46 D HN 0.217 nan 8.370 nan 0.000 0.473 47 D N 1.184 121.690 120.400 0.177 0.000 3.046 47 D HA -0.157 4.481 4.640 -0.003 0.000 0.210 47 D C 0.919 177.325 176.300 0.177 0.000 1.124 47 D CA 1.336 55.457 54.000 0.201 0.000 0.986 47 D CB -0.816 40.092 40.800 0.180 0.000 1.118 47 D HN 0.406 nan 8.370 nan 0.000 0.416 48 T N -1.484 113.171 114.554 0.168 0.000 3.151 48 T HA 0.118 4.466 4.350 -0.003 0.000 0.239 48 T C 1.934 176.720 174.700 0.143 0.000 0.979 48 T CA 1.148 63.336 62.100 0.146 0.000 1.194 48 T CB 0.479 69.428 68.868 0.135 0.000 0.982 48 T HN 0.157 nan 8.240 nan 0.000 0.428 49 V N -1.366 118.639 119.914 0.151 0.000 3.455 49 V HA 0.533 4.651 4.120 -0.003 0.000 0.250 49 V C 0.227 176.497 176.094 0.294 0.000 1.230 49 V CA -0.011 62.358 62.300 0.115 0.000 1.105 49 V CB -0.137 31.612 31.823 -0.123 0.000 0.850 49 V HN 0.215 nan 8.190 nan 0.000 0.461 50 L N 0.892 122.271 121.223 0.261 0.000 2.362 50 L HA 0.523 4.861 4.340 -0.003 0.000 0.275 50 L C -0.939 176.113 176.870 0.304 0.000 0.998 50 L CA -0.727 54.282 54.840 0.282 0.000 0.820 50 L CB 2.245 44.446 42.059 0.236 0.000 1.270 50 L HN 0.225 nan 8.230 nan 0.000 0.415 51 F N 2.697 122.755 119.950 0.180 0.000 2.509 51 F HA 0.108 4.634 4.527 -0.002 0.000 0.350 51 F C 1.178 177.108 175.800 0.218 0.000 1.220 51 F CA -0.280 57.826 58.000 0.177 0.000 1.151 51 F CB 0.586 39.674 39.000 0.146 0.000 1.379 51 F HN 0.511 nan 8.300 nan 0.000 0.610 52 S N 0.606 116.282 115.700 -0.040 0.000 2.540 52 S HA 0.009 4.477 4.470 -0.003 0.000 0.218 52 S C 1.835 176.531 174.600 0.161 0.000 0.977 52 S CA 0.220 58.519 58.200 0.165 0.000 0.918 52 S CB -0.022 63.417 63.200 0.399 0.000 0.806 52 S HN 0.501 nan 8.310 nan 0.000 0.496 53 S N 3.618 119.115 115.700 -0.337 0.000 2.407 53 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 53 S C -0.796 173.853 174.600 0.083 0.000 1.036 53 S CA 1.689 59.774 58.200 -0.192 0.000 1.013 53 S CB -1.275 61.575 63.200 -0.583 0.000 0.820 53 S HN 0.502 nan 8.310 nan 0.000 0.476 54 P HA -0.085 nan 4.420 nan 0.000 0.215 54 P C 1.695 179.070 177.300 0.125 0.000 1.157 54 P CA 1.430 64.619 63.100 0.149 0.000 0.874 54 P CB -0.421 31.385 31.700 0.176 0.000 0.790 55 G N -1.770 107.137 108.800 0.179 0.000 2.408 55 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 55 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 55 G C 1.258 176.370 174.900 0.353 0.000 1.150 55 G CA 0.280 45.499 45.100 0.199 0.000 0.776 55 G HN 0.167 nan 8.290 nan 0.000 0.542 56 F N -0.524 119.645 119.950 0.365 0.000 2.171 56 F HA 0.041 4.568 4.527 -0.001 0.000 0.300 56 F C 2.418 178.282 175.800 0.108 0.000 1.090 56 F CA 0.991 59.202 58.000 0.352 0.000 1.293 56 F CB -0.208 38.978 39.000 0.311 0.000 1.013 56 F HN 0.249 nan 8.300 nan 0.000 0.486 57 W N 1.586 122.940 121.300 0.091 0.000 2.355 57 W HA -0.230 4.430 4.660 0.001 0.000 0.309 57 W C 2.560 178.970 176.519 -0.182 0.000 1.206 57 W CA 1.623 58.923 57.345 -0.076 0.000 1.284 57 W CB -0.511 28.921 29.460 -0.047 0.000 1.145 57 W HN -0.024 nan 8.180 nan 0.000 0.502 58 R N 0.530 120.882 120.500 -0.247 0.000 2.096 58 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 58 R C 2.487 178.605 176.300 -0.304 0.000 1.127 58 R CA 2.043 57.859 56.100 -0.473 0.000 0.968 58 R CB -1.004 28.856 30.300 -0.733 0.000 0.861 58 R HN 0.240 nan 8.270 nan 0.000 0.440 59 G N 0.799 109.607 108.800 0.013 0.000 2.418 59 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 59 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 59 G C 1.369 175.980 174.900 -0.481 0.000 1.158 59 G CA 0.804 46.016 45.100 0.188 0.000 0.771 59 G HN 0.318 nan 8.290 nan 0.000 0.545 60 K N 0.489 120.223 120.400 -1.111 0.000 2.026 60 K HA -0.079 4.239 4.320 -0.003 0.000 0.208 60 K C 2.513 178.703 176.600 -0.684 0.000 1.048 60 K CA 1.381 56.903 56.287 -1.275 0.000 0.929 60 K CB -0.160 31.669 32.500 -1.119 0.000 0.713 60 K HN 0.200 nan 8.250 nan 0.000 0.439 61 K N -0.469 119.499 120.400 -0.721 0.000 2.097 61 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 61 K C 2.067 178.407 176.600 -0.434 0.000 1.049 61 K CA 1.838 57.763 56.287 -0.605 0.000 0.933 61 K CB -0.048 32.008 32.500 -0.740 0.000 0.717 61 K HN 0.199 nan 8.250 nan 0.000 0.442 62 T N 0.163 114.451 114.554 -0.444 0.000 2.851 62 T HA -0.016 4.332 4.350 -0.003 0.000 0.262 62 T C 1.343 175.690 174.700 -0.588 0.000 1.043 62 T CA 1.102 62.876 62.100 -0.545 0.000 1.140 62 T CB -0.072 68.380 68.868 -0.693 0.000 0.872 62 T HN 0.075 nan 8.240 nan 0.000 0.446 63 F N 1.229 121.098 119.950 -0.134 0.000 2.653 63 F HA 0.293 4.818 4.527 -0.004 0.000 0.288 63 F C 1.211 176.968 175.800 -0.071 0.000 1.121 63 F CA -0.276 57.682 58.000 -0.070 0.000 1.384 63 F CB 0.519 39.511 39.000 -0.013 0.000 1.115 63 F HN 0.051 nan 8.300 nan 0.000 0.599 64 S N -0.744 114.964 115.700 0.015 0.000 2.708 64 S HA 0.256 4.724 4.470 -0.003 0.000 0.141 64 S C -2.374 172.173 174.600 -0.088 0.000 1.349 64 S CA -0.869 57.334 58.200 0.005 0.000 1.206 64 S CB 0.494 63.760 63.200 0.110 0.000 1.603 64 S HN -0.154 nan 8.310 nan 0.000 0.415 65 P HA -0.132 nan 4.420 nan 0.000 0.219 65 P C 0.834 178.081 177.300 -0.088 0.000 1.146 65 P CA 1.456 64.456 63.100 -0.167 0.000 0.808 65 P CB 0.069 31.672 31.700 -0.163 0.000 0.779 66 E N -0.391 119.785 120.200 -0.040 0.000 2.498 66 E HA 0.133 4.481 4.350 -0.003 0.000 0.203 66 E C 0.752 177.366 176.600 0.023 0.000 1.013 66 E CA 0.079 56.475 56.400 -0.006 0.000 0.927 66 E CB 0.167 29.865 29.700 -0.003 0.000 1.012 66 E HN 0.275 nan 8.360 nan 0.000 0.482 67 S N 0.164 115.887 115.700 0.037 0.000 2.794 67 S HA 0.417 4.885 4.470 -0.003 0.000 0.299 67 S C 0.097 174.774 174.600 0.129 0.000 1.179 67 S CA -0.758 57.484 58.200 0.070 0.000 0.838 67 S CB 1.614 64.850 63.200 0.060 0.000 1.206 67 S HN -0.118 nan 8.310 nan 0.000 0.523 68 E N 0.432 120.708 120.200 0.126 0.000 2.465 68 E HA 0.185 4.533 4.350 -0.003 0.000 0.195 68 E C -0.061 176.572 176.600 0.055 0.000 1.028 68 E CA 0.017 56.503 56.400 0.143 0.000 0.899 68 E CB -0.234 29.510 29.700 0.073 0.000 1.032 68 E HN 0.549 nan 8.360 nan 0.000 0.468 69 D N 0.475 120.931 120.400 0.093 0.000 2.263 69 D HA -0.175 4.463 4.640 -0.003 0.000 0.208 69 D C 1.838 178.147 176.300 0.015 0.000 0.971 69 D CA 0.733 54.763 54.000 0.050 0.000 0.867 69 D CB -0.306 40.534 40.800 0.066 0.000 0.929 69 D HN 0.492 nan 8.370 nan 0.000 0.492 70 Y N 0.307 120.534 120.300 -0.121 0.000 2.256 70 Y HA -0.112 4.435 4.550 -0.004 0.000 0.288 70 Y C 1.952 177.626 175.900 -0.377 0.000 1.155 70 Y CA 0.783 58.710 58.100 -0.289 0.000 1.203 70 Y CB -0.849 37.348 38.460 -0.439 0.000 0.980 70 Y HN -0.101 nan 8.280 nan 0.000 0.530 71 L N 0.488 121.178 121.223 -0.889 0.000 2.456 71 L HA -0.064 4.274 4.340 -0.003 0.000 0.224 71 L C 1.253 178.235 176.870 0.187 0.000 1.148 71 L CA 0.975 55.515 54.840 -0.500 0.000 0.825 71 L CB -0.249 41.551 42.059 -0.433 0.000 0.937 71 L HN 0.215 nan 8.230 nan 0.000 0.450 72 K N -0.796 119.664 120.400 0.100 0.000 2.506 72 K HA 0.200 4.518 4.320 -0.003 0.000 0.204 72 K C -0.124 176.581 176.600 0.175 0.000 1.045 72 K CA -0.062 56.353 56.287 0.214 0.000 1.074 72 K CB 0.181 32.745 32.500 0.106 0.000 0.842 72 K HN 0.002 nan 8.250 nan 0.000 0.514 73 N N 2.849 121.611 118.700 0.103 0.000 2.457 73 N HA 0.135 4.873 4.740 -0.003 0.000 0.250 73 N C -1.809 173.717 175.510 0.027 0.000 0.982 73 N CA -1.977 51.077 53.050 0.006 0.000 0.941 73 N CB 1.617 40.032 38.487 -0.120 0.000 1.120 73 N HN -0.139 nan 8.380 nan 0.000 0.505 74 P HA -0.108 nan 4.420 nan 0.000 0.222 74 P C 1.233 178.468 177.300 -0.108 0.000 1.147 74 P CA 0.678 63.816 63.100 0.063 0.000 0.790 74 P CB 0.552 32.262 31.700 0.016 0.000 0.780 75 V N -0.379 119.399 119.914 -0.226 0.000 2.427 75 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 75 V C 2.406 178.096 176.094 -0.673 0.000 1.051 75 V CA 1.652 63.742 62.300 -0.351 0.000 1.048 75 V CB -1.510 30.160 31.823 -0.255 0.000 0.666 75 V HN -0.003 nan 8.190 nan 0.000 0.456 76 F N 0.229 119.500 119.950 -1.131 0.000 2.102 76 F HA -0.161 4.363 4.527 -0.004 0.000 0.298 76 F C 2.040 177.406 175.800 -0.722 0.000 1.105 76 F CA 1.358 58.666 58.000 -1.152 0.000 1.239 76 F CB -0.589 37.796 39.000 -1.026 0.000 0.991 76 F HN 0.158 nan 8.300 nan 0.000 0.474 77 W N 1.076 121.949 121.300 -0.712 0.000 2.363 77 W HA -0.140 4.517 4.660 -0.004 0.000 0.296 77 W C 2.425 178.582 176.519 -0.603 0.000 1.212 77 W CA 0.912 57.833 57.345 -0.707 0.000 1.260 77 W CB -0.348 28.906 29.460 -0.344 0.000 1.131 77 W HN -0.020 nan 8.180 nan 0.000 0.530 78 E N 0.669 120.697 120.200 -0.286 0.000 2.085 78 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 78 E C 1.976 178.328 176.600 -0.413 0.000 0.994 78 E CA 1.178 57.406 56.400 -0.286 0.000 0.801 78 E CB -0.385 29.184 29.700 -0.219 0.000 0.743 78 E HN 0.234 nan 8.360 nan 0.000 0.453 79 K N 0.330 120.343 120.400 -0.645 0.000 2.057 79 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 79 K C 2.096 178.101 176.600 -0.992 0.000 1.050 79 K CA 0.727 56.420 56.287 -0.991 0.000 0.935 79 K CB -0.432 31.113 32.500 -1.591 0.000 0.715 79 K HN 0.106 nan 8.250 nan 0.000 0.439 80 M N 1.724 120.761 119.600 -0.938 0.000 2.229 80 M HA -0.074 4.404 4.480 -0.003 0.000 0.264 80 M C 0.778 176.965 176.300 -0.189 0.000 1.063 80 M CA 1.559 56.518 55.300 -0.570 0.000 1.114 80 M CB -0.142 31.834 32.600 -1.040 0.000 1.387 80 M HN 0.007 nan 8.290 nan 0.000 0.420 81 N N -0.233 118.360 118.700 -0.178 0.000 2.280 81 N HA 0.111 4.849 4.740 -0.003 0.000 0.192 81 N C -0.044 175.434 175.510 -0.054 0.000 1.109 81 N CA 0.332 53.364 53.050 -0.030 0.000 0.855 81 N CB 0.034 38.477 38.487 -0.072 0.000 0.974 81 N HN 0.443 nan 8.380 nan 0.000 0.482 82 N N -0.700 117.933 118.700 -0.112 0.000 2.377 82 N HA 0.233 4.971 4.740 -0.003 0.000 0.259 82 N C 0.578 176.069 175.510 -0.031 0.000 1.332 82 N CA 0.194 53.197 53.050 -0.078 0.000 0.877 82 N CB 1.901 40.318 38.487 -0.115 0.000 1.299 82 N HN 0.253 nan 8.380 nan 0.000 0.501 83 G N -0.541 108.278 108.800 0.032 0.000 3.609 83 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.219 83 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.219 83 G C 0.370 175.493 174.900 0.372 0.000 0.951 83 G CA -0.386 44.808 45.100 0.158 0.000 0.867 83 G HN 0.152 nan 8.290 nan 0.000 0.478 84 W N 2.597 123.957 121.300 0.099 0.000 2.525 84 W HA 0.224 4.882 4.660 -0.003 0.000 0.259 84 W C 1.358 178.013 176.519 0.227 0.000 1.253 84 W CA 0.767 58.216 57.345 0.173 0.000 1.262 84 W CB -0.157 29.334 29.460 0.052 0.000 1.122 84 W HN 0.195 nan 8.180 nan 0.000 0.607 85 D N 0.083 120.689 120.400 0.344 0.000 2.371 85 D HA -0.112 4.526 4.640 -0.003 0.000 0.221 85 D C 1.596 177.995 176.300 0.164 0.000 0.986 85 D CA 0.722 54.867 54.000 0.241 0.000 0.899 85 D CB -0.009 40.891 40.800 0.166 0.000 0.902 85 D HN 0.204 nan 8.370 nan 0.000 0.530 86 E N -0.189 120.103 120.200 0.154 0.000 2.265 86 E HA -0.118 4.230 4.350 -0.003 0.000 0.196 86 E C 1.222 177.681 176.600 -0.234 0.000 0.996 86 E CA 0.509 56.869 56.400 -0.066 0.000 0.832 86 E CB -0.159 29.454 29.700 -0.144 0.000 0.756 86 E HN 0.451 nan 8.360 nan 0.000 0.491 87 F N 0.270 120.266 119.950 0.078 0.000 2.695 87 F HA 0.136 4.660 4.527 -0.004 0.000 0.303 87 F C 0.932 176.796 175.800 0.108 0.000 1.091 87 F CA -0.163 57.877 58.000 0.066 0.000 1.300 87 F CB 0.467 39.478 39.000 0.019 0.000 1.071 87 F HN -0.318 nan 8.300 nan 0.000 0.578 88 S N 1.333 117.182 115.700 0.248 0.000 2.565 88 S HA 0.407 4.875 4.470 -0.003 0.000 0.274 88 S C 0.026 174.742 174.600 0.193 0.000 1.309 88 S CA -0.330 58.013 58.200 0.238 0.000 1.043 88 S CB 0.750 64.082 63.200 0.220 0.000 0.939 88 S HN 0.025 nan 8.310 nan 0.000 0.504 89 I N 4.499 125.234 120.570 0.274 0.000 2.307 89 I HA 0.281 4.449 4.170 -0.003 0.000 0.289 89 I C -2.356 173.877 176.117 0.194 0.000 1.021 89 I CA -2.460 58.963 61.300 0.205 0.000 1.224 89 I CB 1.135 39.270 38.000 0.226 0.000 1.376 89 I HN 0.291 nan 8.210 nan 0.000 0.470 90 P HA 0.079 nan 4.420 nan 0.000 0.268 90 P C -0.884 176.535 177.300 0.198 0.000 1.205 90 P CA -0.174 62.988 63.100 0.103 0.000 0.771 90 P CB 0.487 32.030 31.700 -0.262 0.000 0.858 91 K N 2.342 122.928 120.400 0.309 0.000 2.172 91 K HA 0.139 4.457 4.320 -0.003 0.000 0.276 91 K C 1.112 177.842 176.600 0.217 0.000 1.013 91 K CA -0.313 56.112 56.287 0.229 0.000 0.913 91 K CB 0.959 33.573 32.500 0.191 0.000 1.055 91 K HN 0.434 nan 8.250 nan 0.000 0.461 92 E N 1.096 121.393 120.200 0.161 0.000 2.118 92 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 92 E C 1.735 178.371 176.600 0.060 0.000 0.992 92 E CA 0.973 57.453 56.400 0.132 0.000 0.804 92 E CB 0.080 29.878 29.700 0.163 0.000 0.741 92 E HN 0.415 nan 8.360 nan 0.000 0.458 93 V N 1.079 120.982 119.914 -0.018 0.000 2.392 93 V HA -0.274 3.844 4.120 -0.003 0.000 0.249 93 V C 2.115 178.187 176.094 -0.037 0.000 1.059 93 V CA 2.153 64.422 62.300 -0.051 0.000 1.051 93 V CB -0.309 31.464 31.823 -0.084 0.000 0.658 93 V HN 0.327 nan 8.190 nan 0.000 0.455 94 A N -0.095 122.713 122.820 -0.021 0.000 1.930 94 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 94 A C 2.264 179.748 177.584 -0.167 0.000 1.175 94 A CA 1.572 53.501 52.037 -0.179 0.000 0.627 94 A CB -0.544 18.273 19.000 -0.305 0.000 0.815 94 A HN 0.597 nan 8.150 nan 0.000 0.443 95 R N -0.486 120.101 120.500 0.145 0.000 2.091 95 R HA -0.196 4.142 4.340 -0.003 0.000 0.238 95 R C 2.440 178.799 176.300 0.098 0.000 1.136 95 R CA 1.912 58.159 56.100 0.245 0.000 0.959 95 R CB -0.388 30.070 30.300 0.263 0.000 0.856 95 R HN 0.683 nan 8.270 nan 0.000 0.437 96 Q N 0.444 120.274 119.800 0.050 0.000 2.046 96 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 96 Q C 2.266 178.264 176.000 -0.004 0.000 0.975 96 Q CA 1.198 57.014 55.803 0.022 0.000 0.836 96 Q CB -0.075 28.667 28.738 0.008 0.000 0.896 96 Q HN 0.316 nan 8.270 nan 0.000 0.428 97 L N 0.098 121.302 121.223 -0.031 0.000 2.017 97 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 97 L C 2.279 179.222 176.870 0.122 0.000 1.073 97 L CA 1.017 55.860 54.840 0.005 0.000 0.745 97 L CB -0.328 41.686 42.059 -0.075 0.000 0.894 97 L HN 0.262 nan 8.230 nan 0.000 0.432 98 I N -0.330 120.223 120.570 -0.028 0.000 2.202 98 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 98 I C 2.099 178.255 176.117 0.065 0.000 1.091 98 I CA 1.126 62.397 61.300 -0.048 0.000 1.368 98 I CB -0.393 37.422 38.000 -0.308 0.000 1.058 98 I HN 0.243 nan 8.210 nan 0.000 0.410 99 D N 0.579 121.016 120.400 0.062 0.000 2.116 99 D HA -0.242 4.396 4.640 -0.003 0.000 0.193 99 D C 2.078 178.406 176.300 0.047 0.000 0.998 99 D CA 1.299 55.342 54.000 0.072 0.000 0.836 99 D CB -0.292 40.550 40.800 0.071 0.000 0.951 99 D HN 0.209 nan 8.370 nan 0.000 0.449 100 M N 0.126 119.732 119.600 0.010 0.000 2.117 100 M HA -0.166 4.312 4.480 -0.003 0.000 0.262 100 M C 1.806 178.059 176.300 -0.079 0.000 1.065 100 M CA 1.659 56.921 55.300 -0.063 0.000 1.114 100 M CB -0.448 32.069 32.600 -0.139 0.000 1.361 100 M HN 0.131 nan 8.290 nan 0.000 0.408 101 H N -0.662 118.454 119.070 0.078 0.000 2.395 101 H HA -0.020 4.534 4.556 -0.004 0.000 0.299 101 H C 2.314 177.683 175.328 0.069 0.000 1.070 101 H CA 1.589 57.693 56.048 0.094 0.000 1.356 101 H CB -0.375 29.481 29.762 0.156 0.000 1.401 101 H HN 0.264 nan 8.280 nan 0.000 0.524 102 V N 1.111 121.124 119.914 0.164 0.000 2.343 102 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 102 V C 2.694 178.834 176.094 0.076 0.000 1.051 102 V CA 1.811 64.174 62.300 0.105 0.000 1.036 102 V CB -0.472 31.404 31.823 0.089 0.000 0.654 102 V HN 0.302 nan 8.190 nan 0.000 0.451 103 R N 0.018 120.554 120.500 0.060 0.000 2.096 103 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 103 R C 2.434 178.757 176.300 0.039 0.000 1.127 103 R CA 1.503 57.626 56.100 0.039 0.000 0.968 103 R CB -0.160 30.152 30.300 0.021 0.000 0.861 103 R HN 0.418 nan 8.270 nan 0.000 0.440 104 R N -1.061 119.467 120.500 0.048 0.000 2.235 104 R HA -0.003 4.335 4.340 -0.003 0.000 0.213 104 R C 1.020 177.360 176.300 0.068 0.000 1.059 104 R CA 0.790 56.923 56.100 0.055 0.000 0.997 104 R CB 0.168 30.511 30.300 0.072 0.000 0.884 104 R HN 0.554 nan 8.270 nan 0.000 0.462 105 G N 1.436 110.281 108.800 0.074 0.000 2.132 105 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.234 105 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.234 105 G C -0.495 174.452 174.900 0.078 0.000 0.989 105 G CA 0.009 45.148 45.100 0.066 0.000 0.676 105 G HN 0.255 nan 8.290 nan 0.000 0.522 106 D N 0.663 121.131 120.400 0.114 0.000 2.362 106 D HA 0.539 5.177 4.640 -0.003 0.000 0.242 106 D C 0.884 177.228 176.300 0.074 0.000 1.132 106 D CA 0.834 54.905 54.000 0.119 0.000 0.907 106 D CB 1.172 42.089 40.800 0.195 0.000 1.195 106 D HN 0.681 nan 8.370 nan 0.000 0.429 107 A N 2.200 125.057 122.820 0.062 0.000 2.366 107 A HA 0.374 4.692 4.320 -0.003 0.000 0.272 107 A C -0.144 177.408 177.584 -0.055 0.000 1.135 107 A CA -0.455 51.573 52.037 -0.015 0.000 0.804 107 A CB 0.216 19.247 19.000 0.053 0.000 1.064 107 A HN 0.393 nan 8.150 nan 0.000 0.499 108 I N 2.749 123.192 120.570 -0.212 0.000 2.339 108 I HA 0.390 4.558 4.170 -0.003 0.000 0.290 108 I C -0.822 175.017 176.117 -0.463 0.000 0.994 108 I CA -0.168 61.006 61.300 -0.210 0.000 1.191 108 I CB 0.382 38.280 38.000 -0.170 0.000 1.343 108 I HN 0.479 nan 8.210 nan 0.000 0.458 109 F N 5.650 125.491 119.950 -0.182 0.000 2.522 109 F HA 0.572 5.096 4.527 -0.004 0.000 0.324 109 F C -0.313 175.277 175.800 -0.351 0.000 1.077 109 F CA -0.627 57.283 58.000 -0.148 0.000 0.944 109 F CB 1.814 40.796 39.000 -0.031 0.000 1.175 109 F HN 0.139 nan 8.300 nan 0.000 0.468 110 F N 1.727 121.831 119.950 0.256 0.000 2.477 110 F HA 0.623 5.147 4.527 -0.005 0.000 0.335 110 F C -0.658 175.193 175.800 0.086 0.000 1.130 110 F CA -1.082 57.020 58.000 0.169 0.000 0.948 110 F CB 1.729 40.743 39.000 0.023 0.000 1.154 110 F HN -0.030 nan 8.300 nan 0.000 0.439 111 V N 2.548 122.651 119.914 0.314 0.000 2.349 111 V HA 0.454 4.572 4.120 -0.003 0.000 0.284 111 V C -0.176 176.016 176.094 0.163 0.000 1.014 111 V CA -0.482 61.898 62.300 0.134 0.000 0.826 111 V CB 1.498 33.377 31.823 0.094 0.000 1.009 111 V HN 0.813 nan 8.190 nan 0.000 0.431 112 T N 2.863 117.399 114.554 -0.029 0.000 2.885 112 T HA 0.569 4.917 4.350 -0.003 0.000 0.285 112 T C 1.145 175.843 174.700 -0.004 0.000 1.019 112 T CA 0.357 62.454 62.100 -0.004 0.000 1.010 112 T CB 1.779 70.569 68.868 -0.130 0.000 1.022 112 T HN 0.754 nan 8.240 nan 0.000 0.466 113 G N 2.552 111.394 108.800 0.071 0.000 2.920 113 G HA2 0.089 4.047 3.960 -0.003 0.000 0.208 113 G HA3 0.089 4.047 3.960 -0.003 0.000 0.208 113 G C 0.668 175.562 174.900 -0.010 0.000 1.159 113 G CA -0.206 44.929 45.100 0.059 0.000 0.784 113 G HN 0.667 nan 8.290 nan 0.000 0.535 114 R N 0.900 121.392 120.500 -0.012 0.000 2.697 114 R HA 0.150 4.488 4.340 -0.003 0.000 0.265 114 R C 0.096 176.095 176.300 -0.503 0.000 1.009 114 R CA 0.043 55.965 56.100 -0.297 0.000 1.099 114 R CB 0.371 30.715 30.300 0.072 0.000 0.965 114 R HN 0.099 nan 8.270 nan 0.000 0.428 115 S N 3.941 118.834 115.700 -1.345 0.000 2.564 115 S HA 0.151 4.619 4.470 -0.003 0.000 0.278 115 S C -1.890 172.362 174.600 -0.580 0.000 1.333 115 S CA -1.017 56.630 58.200 -0.923 0.000 1.048 115 S CB 0.786 63.220 63.200 -1.276 0.000 0.900 115 S HN 0.453 nan 8.310 nan 0.000 0.505 116 P HA 0.173 nan 4.420 nan 0.000 0.272 116 P C -0.405 176.645 177.300 -0.416 0.000 1.223 116 P CA -0.240 62.600 63.100 -0.434 0.000 0.784 116 P CB 0.491 32.062 31.700 -0.216 0.000 0.923 117 T N -1.785 112.473 114.554 -0.494 0.000 2.888 117 T HA 0.375 4.723 4.350 -0.003 0.000 0.288 117 T C 1.084 175.627 174.700 -0.261 0.000 1.063 117 T CA -0.909 60.998 62.100 -0.322 0.000 1.010 117 T CB 1.637 70.318 68.868 -0.311 0.000 1.214 117 T HN 0.181 nan 8.240 nan 0.000 0.533 118 K N 0.469 120.761 120.400 -0.179 0.000 2.097 118 K HA 0.049 4.367 4.320 -0.003 0.000 0.206 118 K C 1.039 177.560 176.600 -0.132 0.000 1.049 118 K CA 1.466 57.674 56.287 -0.132 0.000 0.933 118 K CB -0.204 32.238 32.500 -0.097 0.000 0.717 118 K HN 0.868 nan 8.250 nan 0.000 0.442 119 T N -0.527 113.936 114.554 -0.152 0.000 2.883 119 T HA 0.478 4.826 4.350 -0.003 0.000 0.296 119 T C -1.453 173.142 174.700 -0.175 0.000 1.117 119 T CA -1.143 60.879 62.100 -0.132 0.000 1.006 119 T CB 2.369 71.183 68.868 -0.089 0.000 1.191 119 T HN 0.119 nan 8.240 nan 0.000 0.508 120 E N -0.891 119.234 120.200 -0.125 0.000 2.335 120 E HA 0.510 4.858 4.350 -0.003 0.000 0.280 120 E C -0.030 176.568 176.600 -0.004 0.000 0.918 120 E CA -0.863 55.482 56.400 -0.092 0.000 0.765 120 E CB 1.265 30.873 29.700 -0.153 0.000 1.218 120 E HN 0.703 nan 8.360 nan 0.000 0.425 121 T N -1.101 113.463 114.554 0.017 0.000 3.085 121 T HA 0.153 4.501 4.350 -0.003 0.000 0.264 121 T C 1.170 175.895 174.700 0.042 0.000 1.019 121 T CA 0.341 62.456 62.100 0.024 0.000 0.910 121 T CB -0.090 68.785 68.868 0.011 0.000 1.059 121 T HN 0.231 nan 8.240 nan 0.000 0.542 122 V N 1.848 121.816 119.914 0.091 0.000 2.343 122 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 122 V C 2.910 178.997 176.094 -0.013 0.000 1.051 122 V CA 2.091 64.435 62.300 0.073 0.000 1.036 122 V CB -1.022 30.901 31.823 0.167 0.000 0.654 122 V HN 0.528 nan 8.190 nan 0.000 0.451 123 S N -0.385 115.327 115.700 0.020 0.000 2.370 123 S HA -0.293 4.175 4.470 -0.003 0.000 0.226 123 S C 2.029 176.610 174.600 -0.033 0.000 1.033 123 S CA 2.094 60.280 58.200 -0.023 0.000 1.011 123 S CB -0.332 62.892 63.200 0.040 0.000 0.852 123 S HN 0.631 nan 8.310 nan 0.000 0.457 124 K N 0.671 121.065 120.400 -0.010 0.000 2.057 124 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 124 K C 2.096 178.672 176.600 -0.039 0.000 1.050 124 K CA 1.577 57.855 56.287 -0.016 0.000 0.935 124 K CB -0.371 32.126 32.500 -0.006 0.000 0.715 124 K HN 0.257 nan 8.250 nan 0.000 0.439 125 T N 1.996 116.524 114.554 -0.043 0.000 2.699 125 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 125 T C 1.773 176.410 174.700 -0.105 0.000 1.036 125 T CA 1.552 63.612 62.100 -0.066 0.000 1.147 125 T CB -0.147 68.699 68.868 -0.036 0.000 0.862 125 T HN 0.166 nan 8.240 nan 0.000 0.446 126 L N 0.522 121.678 121.223 -0.112 0.000 2.027 126 L HA -0.021 4.317 4.340 -0.003 0.000 0.206 126 L C 3.084 179.960 176.870 0.010 0.000 1.074 126 L CA 1.188 55.975 54.840 -0.089 0.000 0.745 126 L CB -0.701 41.078 42.059 -0.467 0.000 0.898 126 L HN 0.229 nan 8.230 nan 0.000 0.433 127 A N -0.088 122.719 122.820 -0.021 0.000 1.902 127 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 127 A C 1.910 179.477 177.584 -0.028 0.000 1.181 127 A CA 2.030 54.080 52.037 0.021 0.000 0.623 127 A CB -0.493 18.520 19.000 0.023 0.000 0.818 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 D N -0.171 120.183 120.400 -0.076 0.000 2.084 128 D HA -0.100 4.538 4.640 -0.003 0.000 0.196 128 D C 1.714 177.841 176.300 -0.287 0.000 0.985 128 D CA 1.533 55.467 54.000 -0.111 0.000 0.826 128 D CB -0.562 40.187 40.800 -0.085 0.000 0.978 128 D HN 0.533 nan 8.370 nan 0.000 0.456 129 N N -0.650 117.824 118.700 -0.376 0.000 2.244 129 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 129 N C 0.936 175.857 175.510 -0.982 0.000 1.016 129 N CA 0.637 53.297 53.050 -0.650 0.000 0.866 129 N CB -0.052 38.025 38.487 -0.684 0.000 0.980 129 N HN 0.087 nan 8.380 nan 0.000 0.430 130 F N -0.472 119.219 119.950 -0.431 0.000 2.727 130 F HA 0.238 4.762 4.527 -0.005 0.000 0.302 130 F C -0.083 175.568 175.800 -0.249 0.000 1.097 130 F CA -0.297 57.508 58.000 -0.326 0.000 1.330 130 F CB -0.704 38.207 39.000 -0.149 0.000 1.084 130 F HN 0.017 nan 8.300 nan 0.000 0.578 131 H N -0.578 118.550 119.070 0.097 0.000 2.677 131 H HA -0.174 4.380 4.556 -0.004 0.000 0.321 131 H C -0.272 175.105 175.328 0.082 0.000 1.171 131 H CA 0.106 56.192 56.048 0.064 0.000 1.139 131 H CB -2.291 27.498 29.762 0.044 0.000 1.515 131 H HN 0.224 nan 8.280 nan 0.000 0.423 132 I N 1.481 122.131 120.570 0.134 0.000 2.312 132 I HA 0.236 4.404 4.170 -0.003 0.000 0.291 132 I C -1.707 174.461 176.117 0.083 0.000 1.031 132 I CA -1.970 59.398 61.300 0.114 0.000 1.293 132 I CB 0.830 38.903 38.000 0.121 0.000 1.403 132 I HN -0.013 nan 8.210 nan 0.000 0.484 133 P HA 0.025 nan 4.420 nan 0.000 0.267 133 P C 0.571 177.892 177.300 0.035 0.000 1.200 133 P CA -0.102 63.029 63.100 0.051 0.000 0.772 133 P CB 0.871 32.598 31.700 0.045 0.000 0.855 134 A N 2.278 125.114 122.820 0.028 0.000 2.024 134 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 134 A C 1.956 179.543 177.584 0.005 0.000 1.164 134 A CA 2.344 54.392 52.037 0.017 0.000 0.643 134 A CB -1.809 17.202 19.000 0.017 0.000 0.806 134 A HN 0.669 nan 8.150 nan 0.000 0.451 135 T N -1.142 113.416 114.554 0.008 0.000 2.701 135 T HA -0.164 4.184 4.350 -0.003 0.000 0.263 135 T C 1.643 176.331 174.700 -0.019 0.000 1.040 135 T CA 1.356 63.457 62.100 0.001 0.000 1.147 135 T CB -0.678 68.197 68.868 0.011 0.000 0.865 135 T HN 0.560 nan 8.240 nan 0.000 0.426 136 N N 0.908 119.601 118.700 -0.013 0.000 2.270 136 N HA 0.054 4.792 4.740 -0.003 0.000 0.181 136 N C 0.766 176.219 175.510 -0.095 0.000 1.016 136 N CA 0.434 53.463 53.050 -0.036 0.000 0.870 136 N CB -0.291 38.199 38.487 0.004 0.000 0.979 136 N HN 0.372 nan 8.380 nan 0.000 0.431 137 M N 1.843 121.411 119.600 -0.053 0.000 2.238 137 M HA 0.100 4.577 4.480 -0.003 0.000 0.347 137 M C -0.676 175.547 176.300 -0.128 0.000 1.173 137 M CA 0.212 55.484 55.300 -0.047 0.000 1.147 137 M CB 0.425 33.039 32.600 0.025 0.000 1.547 137 M HN -0.025 nan 8.290 nan 0.000 0.455 138 N N 4.175 122.777 118.700 -0.163 0.000 2.229 138 N HA 0.510 5.248 4.740 -0.003 0.000 0.298 138 N C -2.814 172.702 175.510 0.010 0.000 1.114 138 N CA -1.288 51.658 53.050 -0.174 0.000 0.776 138 N CB 1.657 39.803 38.487 -0.569 0.000 1.501 138 N HN 0.407 nan 8.380 nan 0.000 0.474 139 P HA 0.009 nan 4.420 nan 0.000 0.265 139 P C -0.056 177.304 177.300 0.100 0.000 1.193 139 P CA -0.127 63.022 63.100 0.081 0.000 0.765 139 P CB 0.572 32.318 31.700 0.077 0.000 0.823 140 V N 4.834 124.799 119.914 0.085 0.000 2.720 140 V HA -0.105 4.013 4.120 -0.003 0.000 0.307 140 V C 0.897 176.921 176.094 -0.117 0.000 1.071 140 V CA 0.773 63.050 62.300 -0.039 0.000 1.199 140 V CB -0.391 31.263 31.823 -0.283 0.000 0.900 140 V HN 0.361 nan 8.190 nan 0.000 0.494 141 I N 5.822 126.253 120.570 -0.231 0.000 2.297 141 I HA 0.285 4.453 4.170 -0.003 0.000 0.291 141 I C -0.376 175.470 176.117 -0.451 0.000 1.033 141 I CA 0.030 61.075 61.300 -0.424 0.000 1.253 141 I CB 0.490 38.080 38.000 -0.683 0.000 1.396 141 I HN 0.444 nan 8.210 nan 0.000 0.476 142 F N 5.521 125.299 119.950 -0.287 0.000 2.406 142 F HA 0.288 4.813 4.527 -0.003 0.000 0.358 142 F C 1.339 177.025 175.800 -0.191 0.000 1.161 142 F CA -0.248 57.631 58.000 -0.202 0.000 1.185 142 F CB 0.955 39.846 39.000 -0.183 0.000 1.421 142 F HN 0.584 nan 8.300 nan 0.000 0.576 143 A N 2.756 125.539 122.820 -0.062 0.000 2.119 143 A HA 0.427 4.745 4.320 -0.003 0.000 0.216 143 A C 1.523 179.154 177.584 0.079 0.000 1.152 143 A CA 0.728 52.798 52.037 0.055 0.000 0.708 143 A CB -0.922 18.132 19.000 0.090 0.000 0.805 143 A HN 0.981 nan 8.150 nan 0.000 0.460 144 G N -1.114 107.692 108.800 0.010 0.000 2.829 144 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.628 144 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.628 144 G C -0.820 174.084 174.900 0.007 0.000 1.412 144 G CA 0.015 45.092 45.100 -0.038 0.000 0.864 144 G HN 0.559 nan 8.290 nan 0.000 0.544 145 D N 0.370 120.774 120.400 0.006 0.000 2.575 145 D HA 0.478 5.116 4.640 -0.003 0.000 0.250 145 D C -0.522 175.808 176.300 0.050 0.000 1.279 145 D CA -0.467 53.563 54.000 0.051 0.000 0.925 145 D CB 0.857 41.706 40.800 0.082 0.000 1.261 145 D HN 0.430 nan 8.370 nan 0.000 0.567 146 K N 4.178 124.607 120.400 0.049 0.000 2.687 146 K HA 0.327 4.645 4.320 -0.003 0.000 0.197 146 K C -2.583 174.043 176.600 0.044 0.000 1.049 146 K CA -1.557 54.756 56.287 0.043 0.000 1.030 146 K CB 1.903 34.421 32.500 0.031 0.000 1.261 146 K HN 0.133 nan 8.250 nan 0.000 0.565 147 P HA -0.162 nan 4.420 nan 0.000 0.261 147 P C 0.864 178.189 177.300 0.042 0.000 1.158 147 P CA 1.503 64.637 63.100 0.056 0.000 0.758 147 P CB 0.501 32.239 31.700 0.062 0.000 0.763 148 G N 1.692 110.515 108.800 0.038 0.000 2.195 148 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.246 148 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.246 148 G C -0.069 174.841 174.900 0.017 0.000 0.984 148 G CA -0.313 44.803 45.100 0.026 0.000 0.633 148 G HN 0.588 nan 8.290 nan 0.000 0.525 149 Q N -0.270 119.542 119.800 0.020 0.000 2.356 149 Q HA 0.437 4.775 4.340 -0.003 0.000 0.270 149 Q C -0.631 175.376 176.000 0.012 0.000 1.058 149 Q CA -0.699 55.111 55.803 0.011 0.000 0.802 149 Q CB 1.743 30.488 28.738 0.012 0.000 1.303 149 Q HN 0.315 nan 8.270 nan 0.000 0.444 150 N N 0.568 119.265 118.700 -0.005 0.000 2.437 150 N HA 0.102 4.840 4.740 -0.003 0.000 0.243 150 N C 0.373 175.878 175.510 -0.009 0.000 1.041 150 N CA -0.012 53.030 53.050 -0.013 0.000 0.940 150 N CB 0.687 39.150 38.487 -0.040 0.000 1.133 150 N HN 0.623 nan 8.380 nan 0.000 0.506 151 T N 0.231 114.798 114.554 0.022 0.000 3.023 151 T HA 0.168 4.516 4.350 -0.003 0.000 0.253 151 T C 1.136 175.906 174.700 0.116 0.000 1.038 151 T CA 0.131 62.266 62.100 0.059 0.000 0.962 151 T CB 0.179 69.100 68.868 0.087 0.000 1.018 151 T HN 0.391 nan 8.240 nan 0.000 0.521 152 K N 1.109 121.538 120.400 0.047 0.000 2.276 152 K HA 0.239 4.556 4.320 -0.003 0.000 0.198 152 K C 2.388 178.942 176.600 -0.077 0.000 1.052 152 K CA 0.469 56.765 56.287 0.015 0.000 0.984 152 K CB 0.086 32.521 32.500 -0.108 0.000 0.836 152 K HN 0.170 nan 8.250 nan 0.000 0.490 153 S N 1.941 117.570 115.700 -0.118 0.000 2.370 153 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 153 S C 1.916 176.417 174.600 -0.165 0.000 1.033 153 S CA 1.341 59.446 58.200 -0.159 0.000 1.011 153 S CB -0.144 62.974 63.200 -0.137 0.000 0.852 153 S HN 0.306 nan 8.310 nan 0.000 0.457 154 Q N -0.698 118.990 119.800 -0.187 0.000 2.124 154 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 154 Q C 1.908 177.706 176.000 -0.337 0.000 0.977 154 Q CA 1.524 57.151 55.803 -0.294 0.000 0.850 154 Q CB -0.192 28.307 28.738 -0.400 0.000 0.901 154 Q HN 0.672 nan 8.270 nan 0.000 0.429 155 W N 0.520 121.719 121.300 -0.168 0.000 2.388 155 W HA -0.097 4.561 4.660 -0.004 0.000 0.294 155 W C 1.887 178.244 176.519 -0.271 0.000 1.212 155 W CA 0.366 57.595 57.345 -0.193 0.000 1.271 155 W CB -0.139 29.221 29.460 -0.167 0.000 1.126 155 W HN 0.101 nan 8.180 nan 0.000 0.535 156 L N 0.010 121.173 121.223 -0.100 0.000 2.046 156 L HA -0.269 4.069 4.340 -0.003 0.000 0.208 156 L C 2.581 179.339 176.870 -0.186 0.000 1.077 156 L CA 1.539 56.247 54.840 -0.220 0.000 0.747 156 L CB -1.072 40.800 42.059 -0.311 0.000 0.896 156 L HN 0.134 nan 8.230 nan 0.000 0.432 157 Q N 0.345 120.045 119.800 -0.167 0.000 2.046 157 Q HA -0.269 4.069 4.340 -0.003 0.000 0.200 157 Q C 1.847 177.760 176.000 -0.145 0.000 0.975 157 Q CA 2.110 57.822 55.803 -0.151 0.000 0.836 157 Q CB 0.011 28.659 28.738 -0.151 0.000 0.896 157 Q HN 0.409 nan 8.270 nan 0.000 0.428 158 D N -0.133 120.173 120.400 -0.156 0.000 2.149 158 D HA -0.165 4.473 4.640 -0.003 0.000 0.198 158 D C 1.046 177.278 176.300 -0.114 0.000 0.990 158 D CA 1.164 55.085 54.000 -0.131 0.000 0.839 158 D CB 0.201 40.913 40.800 -0.148 0.000 0.948 158 D HN 0.036 nan 8.370 nan 0.000 0.460 159 K N 0.199 120.485 120.400 -0.190 0.000 2.387 159 K HA 0.060 4.378 4.320 -0.003 0.000 0.198 159 K C 0.435 176.875 176.600 -0.267 0.000 1.022 159 K CA -0.097 55.980 56.287 -0.349 0.000 1.128 159 K CB -0.189 31.759 32.500 -0.920 0.000 0.853 159 K HN 0.103 nan 8.250 nan 0.000 0.523 160 N N 1.537 120.135 118.700 -0.170 0.000 2.714 160 N HA -0.211 4.527 4.740 -0.003 0.000 0.252 160 N C -0.860 174.580 175.510 -0.117 0.000 1.014 160 N CA 0.253 53.233 53.050 -0.115 0.000 0.735 160 N CB -1.659 36.791 38.487 -0.063 0.000 0.924 160 N HN 0.294 nan 8.380 nan 0.000 0.540 161 I N 0.805 121.274 120.570 -0.168 0.000 2.517 161 I HA 0.008 4.176 4.170 -0.003 0.000 0.285 161 I C 1.663 177.717 176.117 -0.105 0.000 1.106 161 I CA -0.301 60.918 61.300 -0.135 0.000 1.402 161 I CB 0.695 38.595 38.000 -0.167 0.000 1.399 161 I HN 0.111 nan 8.210 nan 0.000 0.535 162 R N 6.111 126.562 120.500 -0.081 0.000 2.206 162 R HA 0.390 4.728 4.340 -0.003 0.000 0.198 162 R C 0.052 176.284 176.300 -0.112 0.000 0.986 162 R CA 0.568 56.620 56.100 -0.080 0.000 1.029 162 R CB 0.118 30.390 30.300 -0.048 0.000 0.966 162 R HN 0.498 nan 8.270 nan 0.000 0.487 163 I N 0.365 120.838 120.570 -0.162 0.000 2.569 163 I HA 0.294 4.462 4.170 -0.003 0.000 0.290 163 I C -1.345 174.573 176.117 -0.332 0.000 1.088 163 I CA -1.003 60.118 61.300 -0.299 0.000 1.047 163 I CB 2.483 40.242 38.000 -0.401 0.000 1.237 163 I HN -0.229 nan 8.210 nan 0.000 0.421 164 F N 6.597 126.226 119.950 -0.535 0.000 2.507 164 F HA 0.546 5.072 4.527 -0.002 0.000 0.328 164 F C -1.272 174.214 175.800 -0.522 0.000 1.136 164 F CA -0.747 56.976 58.000 -0.462 0.000 0.930 164 F CB 1.072 39.923 39.000 -0.248 0.000 1.166 164 F HN 0.199 nan 8.300 nan 0.000 0.436 165 Y N 3.769 123.543 120.300 -0.876 0.000 2.320 165 Y HA 0.685 5.232 4.550 -0.005 0.000 0.334 165 Y C 0.654 176.133 175.900 -0.701 0.000 1.055 165 Y CA -0.560 57.150 58.100 -0.649 0.000 1.143 165 Y CB 1.652 39.746 38.460 -0.610 0.000 1.193 165 Y HN 0.762 nan 8.280 nan 0.000 0.477 166 G N 1.280 109.957 108.800 -0.205 0.000 2.646 166 G HA2 0.235 4.193 3.960 -0.003 0.000 0.291 166 G HA3 0.235 4.193 3.960 -0.003 0.000 0.291 166 G C -0.691 174.219 174.900 0.016 0.000 1.445 166 G CA -0.741 44.288 45.100 -0.118 0.000 0.814 166 G HN 0.528 nan 8.290 nan 0.000 0.495 167 D N -0.953 119.481 120.400 0.057 0.000 2.355 167 D HA 0.084 4.722 4.640 -0.003 0.000 0.206 167 D C 0.806 177.141 176.300 0.058 0.000 1.010 167 D CA 0.280 54.319 54.000 0.065 0.000 0.875 167 D CB 0.400 41.247 40.800 0.078 0.000 0.966 167 D HN 0.182 nan 8.370 nan 0.000 0.512 168 S N 0.831 116.582 115.700 0.084 0.000 2.646 168 S HA 0.133 4.601 4.470 -0.003 0.000 0.276 168 S C 0.420 175.099 174.600 0.130 0.000 1.222 168 S CA -0.637 57.614 58.200 0.085 0.000 1.014 168 S CB 2.000 65.272 63.200 0.121 0.000 0.991 168 S HN -0.041 nan 8.310 nan 0.000 0.533 169 D N 1.939 122.434 120.400 0.158 0.000 2.133 169 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 169 D C 1.401 177.784 176.300 0.139 0.000 0.997 169 D CA 1.527 55.703 54.000 0.294 0.000 0.840 169 D CB -0.395 40.626 40.800 0.368 0.000 0.947 169 D HN 0.577 nan 8.370 nan 0.000 0.452 170 N N 0.289 119.053 118.700 0.106 0.000 2.289 170 N HA -0.116 4.622 4.740 -0.003 0.000 0.184 170 N C 1.055 176.609 175.510 0.074 0.000 1.016 170 N CA 0.647 53.730 53.050 0.056 0.000 0.872 170 N CB 0.146 38.681 38.487 0.080 0.000 0.973 170 N HN 0.161 nan 8.380 nan 0.000 0.433 171 D N 1.015 121.509 120.400 0.156 0.000 2.117 171 D HA -0.101 4.537 4.640 -0.003 0.000 0.197 171 D C 1.965 178.394 176.300 0.215 0.000 0.987 171 D CA 0.798 54.973 54.000 0.292 0.000 0.829 171 D CB -0.065 40.905 40.800 0.285 0.000 0.961 171 D HN 0.224 nan 8.370 nan 0.000 0.460 172 I N 1.383 122.008 120.570 0.091 0.000 2.202 172 I HA -0.178 3.990 4.170 -0.003 0.000 0.242 172 I C 2.625 178.662 176.117 -0.133 0.000 1.091 172 I CA 1.335 62.639 61.300 0.006 0.000 1.368 172 I CB -1.728 36.304 38.000 0.052 0.000 1.058 172 I HN 0.083 nan 8.210 nan 0.000 0.410 173 T N -0.360 114.037 114.554 -0.261 0.000 2.904 173 T HA 0.028 4.376 4.350 -0.003 0.000 0.267 173 T C 2.073 176.663 174.700 -0.183 0.000 1.059 173 T CA 0.979 62.886 62.100 -0.322 0.000 1.137 173 T CB -0.478 68.130 68.868 -0.432 0.000 0.879 173 T HN 0.258 nan 8.240 nan 0.000 0.467 174 A N 2.049 124.793 122.820 -0.127 0.000 1.908 174 A HA 0.245 4.563 4.320 -0.003 0.000 0.218 174 A C 2.832 180.316 177.584 -0.166 0.000 1.181 174 A CA 2.017 53.970 52.037 -0.140 0.000 0.627 174 A CB -1.447 17.461 19.000 -0.154 0.000 0.818 174 A HN 0.751 nan 8.150 nan 0.000 0.445 175 A N -0.391 122.352 122.820 -0.128 0.000 1.877 175 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 175 A C 2.258 179.774 177.584 -0.113 0.000 1.186 175 A CA 1.409 53.377 52.037 -0.114 0.000 0.620 175 A CB -0.486 18.502 19.000 -0.019 0.000 0.822 175 A HN 0.489 nan 8.150 nan 0.000 0.443 176 R N -0.226 120.205 120.500 -0.115 0.000 2.096 176 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 176 R C 1.372 177.607 176.300 -0.108 0.000 1.127 176 R CA 1.510 57.543 56.100 -0.111 0.000 0.968 176 R CB -0.623 29.598 30.300 -0.133 0.000 0.861 176 R HN 0.474 nan 8.270 nan 0.000 0.440 177 D N 0.218 120.545 120.400 -0.121 0.000 2.218 177 D HA -0.108 4.530 4.640 -0.003 0.000 0.204 177 D C 1.668 177.907 176.300 -0.102 0.000 0.976 177 D CA 1.117 55.052 54.000 -0.109 0.000 0.853 177 D CB 0.151 40.884 40.800 -0.113 0.000 0.939 177 D HN 0.244 nan 8.370 nan 0.000 0.481 178 V N -4.279 115.568 119.914 -0.112 0.000 3.578 178 V HA 0.527 4.645 4.120 -0.003 0.000 0.290 178 V C 1.333 177.371 176.094 -0.094 0.000 1.376 178 V CA 0.442 62.677 62.300 -0.108 0.000 1.083 178 V CB 0.170 31.915 31.823 -0.131 0.000 0.911 178 V HN 0.154 nan 8.190 nan 0.000 0.433 179 G N 0.171 108.919 108.800 -0.086 0.000 2.136 179 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.242 179 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.242 179 G C 0.357 175.213 174.900 -0.075 0.000 0.989 179 G CA 0.351 45.408 45.100 -0.072 0.000 0.682 179 G HN 1.630 nan 8.290 nan 0.000 0.522 180 A N -0.433 122.334 122.820 -0.089 0.000 2.271 180 A HA 0.786 5.104 4.320 -0.003 0.000 0.288 180 A C 0.749 178.280 177.584 -0.089 0.000 1.094 180 A CA 0.078 52.061 52.037 -0.091 0.000 0.828 180 A CB 0.455 19.392 19.000 -0.106 0.000 1.091 180 A HN 0.711 nan 8.150 nan 0.000 0.493 181 R N 1.083 121.521 120.500 -0.103 0.000 2.248 181 R HA 0.357 4.695 4.340 -0.003 0.000 0.337 181 R C 0.226 176.433 176.300 -0.156 0.000 1.085 181 R CA 0.240 56.269 56.100 -0.118 0.000 0.934 181 R CB 0.060 30.284 30.300 -0.126 0.000 1.034 181 R HN 0.796 nan 8.270 nan 0.000 0.465 182 G N 5.598 114.331 108.800 -0.112 0.000 2.320 182 G HA2 0.418 4.376 3.960 -0.003 0.000 0.300 182 G HA3 0.418 4.376 3.960 -0.003 0.000 0.300 182 G C -0.342 174.480 174.900 -0.129 0.000 1.126 182 G CA -0.567 44.474 45.100 -0.097 0.000 0.896 182 G HN 0.582 nan 8.290 nan 0.000 0.436 183 I N 1.780 122.230 120.570 -0.199 0.000 2.436 183 I HA 0.352 4.520 4.170 -0.003 0.000 0.289 183 I C 0.096 176.199 176.117 -0.023 0.000 1.010 183 I CA -1.044 60.181 61.300 -0.126 0.000 1.098 183 I CB 2.266 40.171 38.000 -0.158 0.000 1.266 183 I HN 0.373 nan 8.210 nan 0.000 0.434 184 R N 6.079 126.581 120.500 0.003 0.000 2.357 184 R HA 0.596 4.934 4.340 -0.003 0.000 0.296 184 R C -1.155 175.184 176.300 0.066 0.000 1.052 184 R CA -0.014 56.102 56.100 0.026 0.000 0.988 184 R CB 0.715 31.012 30.300 -0.004 0.000 1.025 184 R HN 0.560 nan 8.270 nan 0.000 0.469 185 I N 5.065 125.680 120.570 0.075 0.000 2.412 185 I HA 0.245 4.413 4.170 -0.003 0.000 0.296 185 I C -0.237 175.932 176.117 0.087 0.000 0.987 185 I CA -0.938 60.415 61.300 0.088 0.000 1.180 185 I CB 1.612 39.663 38.000 0.086 0.000 1.340 185 I HN 0.457 nan 8.210 nan 0.000 0.455 186 L N 6.001 127.287 121.223 0.104 0.000 2.410 186 L HA 0.265 4.603 4.340 -0.003 0.000 0.273 186 L C 0.667 177.600 176.870 0.104 0.000 1.144 186 L CA -0.076 54.829 54.840 0.110 0.000 0.863 186 L CB 0.197 42.342 42.059 0.143 0.000 1.140 186 L HN 0.550 nan 8.230 nan 0.000 0.463 187 R N 3.239 123.796 120.500 0.094 0.000 2.401 187 R HA 0.369 4.707 4.340 -0.003 0.000 0.299 187 R C -0.030 176.350 176.300 0.133 0.000 1.064 187 R CA -0.439 55.730 56.100 0.115 0.000 1.000 187 R CB 0.771 31.112 30.300 0.067 0.000 0.973 187 R HN 0.744 nan 8.270 nan 0.000 0.438 188 A N 2.982 125.914 122.820 0.187 0.000 2.520 188 A HA 0.015 4.333 4.320 -0.003 0.000 0.235 188 A C 1.205 178.879 177.584 0.149 0.000 1.065 188 A CA 0.422 52.553 52.037 0.156 0.000 0.764 188 A CB 0.321 19.394 19.000 0.122 0.000 1.002 188 A HN 0.999 nan 8.150 nan 0.000 0.502 189 S N 1.033 116.787 115.700 0.091 0.000 2.515 189 S HA -0.132 4.336 4.470 -0.003 0.000 0.231 189 S C 0.917 175.566 174.600 0.082 0.000 0.987 189 S CA 0.904 59.148 58.200 0.074 0.000 0.936 189 S CB -0.415 62.812 63.200 0.045 0.000 0.766 189 S HN 0.904 nan 8.310 nan 0.000 0.528 190 N N 1.354 120.116 118.700 0.104 0.000 2.270 190 N HA 0.148 4.886 4.740 -0.003 0.000 0.198 190 N C 0.146 175.856 175.510 0.334 0.000 1.117 190 N CA 0.034 53.166 53.050 0.137 0.000 0.845 190 N CB -0.311 38.209 38.487 0.055 0.000 0.980 190 N HN 0.276 nan 8.380 nan 0.000 0.486 191 S N 0.317 116.256 115.700 0.399 0.000 2.563 191 S HA 0.043 4.511 4.470 -0.003 0.000 0.284 191 S C 1.317 176.002 174.600 0.142 0.000 1.331 191 S CA 0.224 58.604 58.200 0.300 0.000 1.047 191 S CB 0.354 63.703 63.200 0.249 0.000 0.859 191 S HN 0.522 nan 8.310 nan 0.000 0.514 192 T N 2.168 116.771 114.554 0.082 0.000 3.129 192 T HA 0.077 4.425 4.350 -0.003 0.000 0.251 192 T C 0.381 175.202 174.700 0.202 0.000 1.117 192 T CA 0.052 62.217 62.100 0.108 0.000 1.034 192 T CB -0.248 68.705 68.868 0.142 0.000 0.968 192 T HN 0.591 nan 8.240 nan 0.000 0.526 193 Y N 3.222 123.534 120.300 0.020 0.000 2.600 193 Y HA 0.482 5.032 4.550 -0.000 0.000 0.351 193 Y C -0.274 175.651 175.900 0.042 0.000 1.042 193 Y CA -1.917 56.194 58.100 0.019 0.000 1.333 193 Y CB -0.262 38.173 38.460 -0.042 0.000 1.172 193 Y HN -0.014 nan 8.280 nan 0.000 0.517 194 K N 6.228 126.790 120.400 0.270 0.000 2.328 194 K HA 0.517 4.835 4.320 -0.003 0.000 0.246 194 K C -2.326 174.333 176.600 0.097 0.000 0.955 194 K CA -1.711 54.638 56.287 0.104 0.000 0.817 194 K CB 1.347 33.907 32.500 0.100 0.000 1.208 194 K HN 0.485 nan 8.250 nan 0.000 0.432 195 P HA 0.263 nan 4.420 nan 0.000 0.274 195 P C -0.194 177.065 177.300 -0.069 0.000 1.246 195 P CA -0.525 62.572 63.100 -0.005 0.000 0.795 195 P CB 0.560 32.260 31.700 0.000 0.000 1.006 196 L N 1.857 123.055 121.223 -0.042 0.000 2.490 196 L HA 0.148 4.486 4.340 -0.003 0.000 0.274 196 L C -1.697 175.131 176.870 -0.070 0.000 1.201 196 L CA -1.580 53.226 54.840 -0.056 0.000 0.869 196 L CB -0.667 41.389 42.059 -0.006 0.000 1.123 196 L HN 0.309 nan 8.230 nan 0.000 0.484 197 P HA 0.046 nan 4.420 nan 0.000 0.272 197 P C -0.945 176.323 177.300 -0.053 0.000 1.230 197 P CA -0.453 62.605 63.100 -0.070 0.000 0.788 197 P CB 0.403 32.068 31.700 -0.057 0.000 0.949 198 Q N 0.810 120.564 119.800 -0.076 0.000 2.553 198 Q HA 0.350 4.688 4.340 -0.003 0.000 0.221 198 Q C -0.146 175.781 176.000 -0.122 0.000 1.219 198 Q CA -0.234 55.511 55.803 -0.097 0.000 0.955 198 Q CB 0.167 28.827 28.738 -0.130 0.000 1.399 198 Q HN 0.472 nan 8.270 nan 0.000 0.551 199 A N 0.842 123.612 122.820 -0.083 0.000 2.548 199 A HA 0.379 4.697 4.320 -0.003 0.000 0.247 199 A C 1.304 178.775 177.584 -0.188 0.000 1.067 199 A CA 0.967 52.943 52.037 -0.103 0.000 0.757 199 A CB -0.190 18.766 19.000 -0.072 0.000 0.996 199 A HN 0.926 nan 8.150 nan 0.000 0.504 200 G N 0.885 109.576 108.800 -0.182 0.000 2.176 200 G HA2 0.040 3.998 3.960 -0.003 0.000 0.232 200 G HA3 0.040 3.998 3.960 -0.003 0.000 0.232 200 G C 1.028 175.800 174.900 -0.214 0.000 0.986 200 G CA 0.777 45.752 45.100 -0.207 0.000 0.643 200 G HN 2.006 nan 8.290 nan 0.000 0.522 201 A N -0.590 122.031 122.820 -0.331 0.000 2.172 201 A HA 0.483 4.801 4.320 -0.003 0.000 0.216 201 A C 1.446 178.601 177.584 -0.714 0.000 1.154 201 A CA 1.734 53.440 52.037 -0.551 0.000 0.701 201 A CB -0.389 18.170 19.000 -0.736 0.000 0.789 201 A HN 0.782 nan 8.150 nan 0.000 0.465 202 F N -1.462 118.461 119.950 -0.045 0.000 2.683 202 F HA 0.419 4.946 4.527 0.000 0.000 0.306 202 F C 1.619 177.398 175.800 -0.035 0.000 1.102 202 F CA -0.018 57.961 58.000 -0.035 0.000 1.244 202 F CB 0.103 39.085 39.000 -0.029 0.000 1.029 202 F HN 0.248 nan 8.300 nan 0.000 0.545 203 G N 0.591 109.417 108.800 0.043 0.000 2.148 203 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.254 203 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.254 203 G C 0.320 175.248 174.900 0.047 0.000 0.981 203 G CA 0.378 45.496 45.100 0.031 0.000 0.670 203 G HN 0.415 nan 8.290 nan 0.000 0.528 204 E N 1.122 121.349 120.200 0.043 0.000 2.371 204 E HA 0.342 4.690 4.350 -0.003 0.000 0.257 204 E C 0.095 176.648 176.600 -0.078 0.000 1.134 204 E CA -0.399 56.004 56.400 0.004 0.000 0.919 204 E CB 0.798 30.517 29.700 0.033 0.000 1.025 204 E HN 0.494 nan 8.360 nan 0.000 0.438 205 E N 0.238 120.344 120.200 -0.157 0.000 2.392 205 E HA 0.226 4.574 4.350 -0.003 0.000 0.264 205 E C -0.678 175.823 176.600 -0.166 0.000 1.024 205 E CA -0.189 56.049 56.400 -0.269 0.000 0.903 205 E CB 1.196 30.702 29.700 -0.324 0.000 0.963 205 E HN 0.261 nan 8.360 nan 0.000 0.432 206 V N 4.525 124.326 119.914 -0.189 0.000 2.540 206 V HA 0.291 4.409 4.120 -0.003 0.000 0.302 206 V C 0.001 176.165 176.094 0.117 0.000 1.035 206 V CA -0.755 61.466 62.300 -0.133 0.000 0.873 206 V CB 1.446 32.983 31.823 -0.476 0.000 0.992 206 V HN 0.556 nan 8.190 nan 0.000 0.428 207 I N 4.851 125.528 120.570 0.178 0.000 2.471 207 I HA 0.185 4.353 4.170 -0.003 0.000 0.286 207 I C 0.526 176.843 176.117 0.334 0.000 1.079 207 I CA -0.387 61.046 61.300 0.222 0.000 1.398 207 I CB 1.365 39.439 38.000 0.124 0.000 1.403 207 I HN 0.591 nan 8.210 nan 0.000 0.530 208 V N 4.621 124.708 119.914 0.288 0.000 2.763 208 V HA 0.077 4.195 4.120 -0.003 0.000 0.306 208 V C 0.823 176.888 176.094 -0.047 0.000 1.059 208 V CA -0.617 61.713 62.300 0.049 0.000 1.138 208 V CB 0.367 32.129 31.823 -0.102 0.000 0.940 208 V HN 1.020 nan 8.190 nan 0.000 0.489 209 N N 1.726 120.350 118.700 -0.127 0.000 2.714 209 N HA -0.188 4.550 4.740 -0.003 0.000 0.250 209 N C 0.899 176.215 175.510 -0.322 0.000 1.117 209 N CA 1.381 54.324 53.050 -0.179 0.000 0.719 209 N CB -1.840 36.547 38.487 -0.166 0.000 1.081 209 N HN 1.282 nan 8.380 nan 0.000 0.557 210 S N -0.780 114.841 115.700 -0.132 0.000 2.634 210 S HA 0.016 4.484 4.470 -0.003 0.000 0.221 210 S C 1.396 175.952 174.600 -0.074 0.000 0.952 210 S CA 0.000 58.127 58.200 -0.122 0.000 0.930 210 S CB 0.306 63.511 63.200 0.009 0.000 0.780 210 S HN 0.427 nan 8.310 nan 0.000 0.498 211 E N 1.269 121.435 120.200 -0.057 0.000 2.427 211 E HA -0.049 4.299 4.350 -0.003 0.000 0.196 211 E C 0.347 177.009 176.600 0.104 0.000 1.028 211 E CA 0.275 56.711 56.400 0.060 0.000 0.864 211 E CB -0.512 29.258 29.700 0.115 0.000 0.813 211 E HN 0.857 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.316 120.300 0.026 0.000 2.660 212 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 212 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 212 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758