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 3knr_1_A DATA FIRST_RESID 14 DATA SEQUENCE GTISISQLNK NVWVHTELGS FNGEAVPSNG LVLNTSKGLV LVDSSWDDKL DATA SEQUENCE TKELIEMVEK KFQKRVTDVI ITHAHADRIG GIKTLKERGI KAHSTALTAE DATA SEQUENCE LAKKNGYEEP LGDLQTVTNL KFGNMKVETF YPGKGHTEDN IVVWLPQYNI DATA SEQUENCE LVGGDLVKST SAKDLGNVAD AYVNEWSTSI ENVLKRYRNI NAVVPGHGEV DATA SEQUENCE GDKGLLLHTL DLLK 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 14 G C 0.000 174.933 174.900 0.055 0.000 0.946 14 G CA 0.000 45.125 45.100 0.041 0.000 0.502 15 T N 1.223 115.807 114.554 0.049 0.000 2.788 15 T HA 0.068 4.416 4.350 -0.004 0.000 0.268 15 T C 1.151 175.907 174.700 0.093 0.000 1.044 15 T CA 1.032 63.171 62.100 0.064 0.000 1.139 15 T CB -0.061 68.833 68.868 0.043 0.000 0.867 15 T HN 0.425 nan 8.240 nan 0.000 0.454 16 I N 1.634 122.251 120.570 0.078 0.000 2.436 16 I HA 0.381 4.549 4.170 -0.004 0.000 0.289 16 I C -0.425 175.742 176.117 0.083 0.000 1.010 16 I CA -0.697 60.659 61.300 0.094 0.000 1.098 16 I CB 1.975 40.021 38.000 0.076 0.000 1.266 16 I HN 0.107 nan 8.210 nan 0.000 0.434 17 S N 6.835 122.602 115.700 0.112 0.000 2.570 17 S HA 0.758 5.226 4.470 -0.004 0.000 0.286 17 S C -0.893 173.798 174.600 0.152 0.000 1.099 17 S CA -0.825 57.441 58.200 0.110 0.000 0.913 17 S CB 2.500 65.763 63.200 0.106 0.000 1.085 17 S HN 0.423 nan 8.310 nan 0.000 0.480 18 I N 2.116 122.788 120.570 0.171 0.000 2.608 18 I HA 0.543 4.711 4.170 -0.004 0.000 0.295 18 I C -0.583 175.775 176.117 0.402 0.000 1.049 18 I CA -0.595 60.874 61.300 0.281 0.000 1.063 18 I CB 2.387 40.503 38.000 0.193 0.000 1.248 18 I HN 0.962 nan 8.210 nan 0.000 0.424 19 S N 4.471 120.431 115.700 0.434 0.000 2.538 19 S HA 0.466 4.934 4.470 -0.004 0.000 0.288 19 S C -0.911 173.724 174.600 0.059 0.000 1.108 19 S CA -0.843 57.508 58.200 0.251 0.000 0.971 19 S CB 2.344 65.604 63.200 0.100 0.000 1.041 19 S HN 0.662 nan 8.310 nan 0.000 0.483 20 Q N 1.893 121.427 119.800 -0.443 0.000 2.261 20 Q HA 0.476 4.813 4.340 -0.004 0.000 0.252 20 Q C -0.058 175.590 176.000 -0.586 0.000 0.915 20 Q CA -0.605 54.513 55.803 -1.142 0.000 0.915 20 Q CB 0.788 28.533 28.738 -1.655 0.000 1.204 20 Q HN 0.878 nan 8.270 nan 0.000 0.421 21 L N 2.454 123.355 121.223 -0.536 0.000 2.269 21 L HA 0.205 4.543 4.340 -0.004 0.000 0.200 21 L C 0.509 177.162 176.870 -0.361 0.000 1.069 21 L CA 0.221 54.858 54.840 -0.338 0.000 0.804 21 L CB -0.149 41.768 42.059 -0.237 0.000 0.987 21 L HN 0.708 nan 8.230 nan 0.000 0.468 22 N N -1.734 116.703 118.700 -0.438 0.000 3.439 22 N HA 0.079 4.817 4.740 -0.004 0.000 0.313 22 N C 0.218 175.525 175.510 -0.338 0.000 1.598 22 N CA -0.751 52.078 53.050 -0.368 0.000 0.830 22 N CB 0.829 39.099 38.487 -0.363 0.000 1.849 22 N HN -0.215 nan 8.380 nan 0.000 0.598 23 K N -0.745 119.537 120.400 -0.197 0.000 2.044 23 K HA -0.019 4.299 4.320 -0.004 0.000 0.210 23 K C 0.076 176.730 176.600 0.090 0.000 1.049 23 K CA 1.821 58.094 56.287 -0.025 0.000 0.927 23 K CB -0.225 32.275 32.500 -0.000 0.000 0.713 23 K HN 0.499 nan 8.250 nan 0.000 0.443 24 N N -0.047 118.619 118.700 -0.056 0.000 2.214 24 N HA 0.093 4.831 4.740 -0.004 0.000 0.214 24 N C -1.254 174.249 175.510 -0.010 0.000 1.132 24 N CA 0.089 53.135 53.050 -0.007 0.000 0.856 24 N CB 1.442 39.903 38.487 -0.044 0.000 1.020 24 N HN -0.084 nan 8.380 nan 0.000 0.509 25 V N 1.151 121.023 119.914 -0.069 0.000 2.443 25 V HA 0.447 4.565 4.120 -0.004 0.000 0.293 25 V C -1.074 174.994 176.094 -0.043 0.000 1.021 25 V CA -0.806 61.462 62.300 -0.054 0.000 0.848 25 V CB 1.340 33.033 31.823 -0.218 0.000 0.998 25 V HN 0.052 nan 8.190 nan 0.000 0.424 26 W N 2.614 123.878 121.300 -0.061 0.000 2.882 26 W HA 0.766 5.424 4.660 -0.005 0.000 0.345 26 W C -0.567 175.960 176.519 0.013 0.000 1.125 26 W CA -0.903 56.452 57.345 0.016 0.000 1.167 26 W CB 1.713 31.250 29.460 0.129 0.000 1.431 26 W HN 0.273 nan 8.180 nan 0.000 0.543 27 V N 2.044 122.104 119.914 0.243 0.000 2.439 27 V HA 0.272 4.390 4.120 -0.004 0.000 0.282 27 V C -0.223 175.994 176.094 0.206 0.000 1.039 27 V CA -0.803 61.570 62.300 0.122 0.000 0.913 27 V CB 0.530 32.376 31.823 0.038 0.000 0.983 27 V HN 0.584 nan 8.190 nan 0.000 0.460 28 H N 1.201 120.337 119.070 0.109 0.000 2.463 28 H HA 0.824 5.377 4.556 -0.004 0.000 0.332 28 H C -0.653 174.714 175.328 0.066 0.000 1.127 28 H CA -0.648 55.455 56.048 0.092 0.000 1.238 28 H CB 1.585 31.385 29.762 0.063 0.000 1.478 28 H HN 0.498 nan 8.280 nan 0.000 0.499 29 T N 3.430 118.101 114.554 0.194 0.000 3.011 29 T HA 0.319 4.667 4.350 -0.004 0.000 0.303 29 T C -0.986 173.839 174.700 0.208 0.000 0.997 29 T CA -0.864 61.322 62.100 0.143 0.000 1.007 29 T CB 1.275 70.210 68.868 0.111 0.000 1.017 29 T HN 0.702 nan 8.240 nan 0.000 0.443 30 E N 1.952 122.308 120.200 0.260 0.000 2.238 30 E HA 0.547 4.895 4.350 -0.004 0.000 0.267 30 E C -0.720 176.123 176.600 0.405 0.000 0.887 30 E CA -0.708 55.877 56.400 0.309 0.000 0.769 30 E CB 1.648 31.559 29.700 0.351 0.000 1.187 30 E HN 0.456 nan 8.360 nan 0.000 0.416 31 L N 2.565 123.955 121.223 0.278 0.000 2.261 31 L HA 0.490 4.828 4.340 -0.004 0.000 0.289 31 L C 0.840 177.773 176.870 0.105 0.000 1.059 31 L CA -0.694 54.278 54.840 0.220 0.000 0.816 31 L CB 0.697 42.827 42.059 0.117 0.000 1.191 31 L HN 0.592 nan 8.230 nan 0.000 0.431 32 G N 1.545 110.306 108.800 -0.065 0.000 2.599 32 G HA2 0.281 4.239 3.960 -0.004 0.000 0.264 32 G HA3 0.281 4.239 3.960 -0.004 0.000 0.264 32 G C -0.435 174.160 174.900 -0.509 0.000 1.200 32 G CA -0.288 44.422 45.100 -0.650 0.000 0.896 32 G HN 0.472 nan 8.290 nan 0.000 0.536 33 S N -0.310 114.913 115.700 -0.794 0.000 2.594 33 S HA 0.644 5.112 4.470 -0.004 0.000 0.322 33 S C -1.312 172.786 174.600 -0.836 0.000 1.085 33 S CA -0.726 57.150 58.200 -0.540 0.000 1.116 33 S CB -0.122 62.868 63.200 -0.349 0.000 0.979 33 S HN 0.321 nan 8.310 nan 0.000 0.465 34 F N 4.037 123.867 119.950 -0.201 0.000 2.496 34 F HA 0.481 5.005 4.527 -0.004 0.000 0.341 34 F C 0.756 176.495 175.800 -0.101 0.000 1.134 34 F CA -0.924 56.977 58.000 -0.166 0.000 0.968 34 F CB 1.339 40.212 39.000 -0.211 0.000 1.205 34 F HN 0.537 nan 8.300 nan 0.000 0.436 35 N N 2.586 121.316 118.700 0.050 0.000 2.727 35 N HA -0.206 4.532 4.740 -0.004 0.000 0.249 35 N C 1.076 176.590 175.510 0.006 0.000 1.048 35 N CA 1.300 54.367 53.050 0.028 0.000 0.714 35 N CB -0.883 37.634 38.487 0.049 0.000 0.959 35 N HN 1.172 nan 8.380 nan 0.000 0.544 36 G N -0.833 107.953 108.800 -0.024 0.000 2.155 36 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.257 36 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.257 36 G C -0.201 174.692 174.900 -0.012 0.000 0.983 36 G CA 0.845 45.930 45.100 -0.025 0.000 0.676 36 G HN 0.623 nan 8.290 nan 0.000 0.528 37 E N -0.012 120.189 120.200 0.002 0.000 2.183 37 E HA 0.639 4.987 4.350 -0.004 0.000 0.271 37 E C 0.280 176.889 176.600 0.015 0.000 0.919 37 E CA -0.295 56.117 56.400 0.020 0.000 0.781 37 E CB 1.784 31.509 29.700 0.041 0.000 1.140 37 E HN 0.538 nan 8.360 nan 0.000 0.402 38 A N 2.395 125.226 122.820 0.019 0.000 2.363 38 A HA 0.450 4.768 4.320 -0.004 0.000 0.270 38 A C -0.385 177.245 177.584 0.077 0.000 1.121 38 A CA -0.443 51.609 52.037 0.025 0.000 0.800 38 A CB 0.516 19.536 19.000 0.034 0.000 1.052 38 A HN 0.358 nan 8.150 nan 0.000 0.493 39 V N 5.608 125.588 119.914 0.110 0.000 2.482 39 V HA 0.400 4.517 4.120 -0.004 0.000 0.295 39 V C -2.357 173.985 176.094 0.414 0.000 1.026 39 V CA -1.383 61.036 62.300 0.199 0.000 0.856 39 V CB 1.861 33.760 31.823 0.126 0.000 1.001 39 V HN 0.874 nan 8.190 nan 0.000 0.424 40 P HA 0.327 nan 4.420 nan 0.000 0.278 40 P C -0.626 177.065 177.300 0.652 0.000 1.238 40 P CA -0.164 63.210 63.100 0.457 0.000 0.794 40 P CB 1.793 33.661 31.700 0.279 0.000 0.955 41 S N 1.947 117.907 115.700 0.433 0.000 2.541 41 S HA 0.473 4.941 4.470 -0.004 0.000 0.280 41 S C -0.833 173.700 174.600 -0.110 0.000 1.112 41 S CA -0.730 57.470 58.200 0.001 0.000 0.925 41 S CB 0.502 63.482 63.200 -0.368 0.000 1.067 41 S HN 0.317 nan 8.310 nan 0.000 0.479 42 N N 1.462 119.999 118.700 -0.271 0.000 2.384 42 N HA 0.746 5.484 4.740 -0.004 0.000 0.301 42 N C 0.009 175.242 175.510 -0.463 0.000 1.133 42 N CA -0.448 52.426 53.050 -0.292 0.000 0.853 42 N CB 1.815 40.182 38.487 -0.199 0.000 1.241 42 N HN 0.795 nan 8.380 nan 0.000 0.502 43 G N -0.304 108.004 108.800 -0.820 0.000 2.782 43 G HA2 0.621 4.579 3.960 -0.004 0.000 0.304 43 G HA3 0.621 4.579 3.960 -0.004 0.000 0.304 43 G C -1.562 173.009 174.900 -0.549 0.000 1.315 43 G CA -0.437 44.211 45.100 -0.754 0.000 0.791 43 G HN 0.331 nan 8.290 nan 0.000 0.519 44 L N -0.242 120.903 121.223 -0.130 0.000 2.341 44 L HA 0.724 5.062 4.340 -0.004 0.000 0.267 44 L C -0.783 176.214 176.870 0.211 0.000 1.009 44 L CA -1.107 53.764 54.840 0.052 0.000 0.819 44 L CB 2.377 44.447 42.059 0.019 0.000 1.323 44 L HN 0.270 nan 8.230 nan 0.000 0.425 45 V N 3.616 123.635 119.914 0.176 0.000 2.487 45 V HA 0.437 4.555 4.120 -0.004 0.000 0.298 45 V C -0.323 175.763 176.094 -0.013 0.000 1.028 45 V CA -0.512 61.833 62.300 0.075 0.000 0.860 45 V CB 1.854 33.726 31.823 0.082 0.000 0.991 45 V HN 0.473 nan 8.190 nan 0.000 0.427 46 L N 4.119 125.278 121.223 -0.108 0.000 2.305 46 L HA 0.555 4.892 4.340 -0.004 0.000 0.284 46 L C -0.114 176.619 176.870 -0.229 0.000 1.013 46 L CA -0.440 54.327 54.840 -0.122 0.000 0.819 46 L CB 1.547 43.553 42.059 -0.089 0.000 1.227 46 L HN 0.547 nan 8.230 nan 0.000 0.417 47 N N 2.518 121.057 118.700 -0.269 0.000 2.439 47 N HA 0.270 5.008 4.740 -0.004 0.000 0.249 47 N C -0.523 174.902 175.510 -0.143 0.000 1.003 47 N CA -0.167 52.673 53.050 -0.350 0.000 0.942 47 N CB 1.078 39.245 38.487 -0.533 0.000 1.115 47 N HN 0.718 nan 8.380 nan 0.000 0.505 48 T N -0.482 114.014 114.554 -0.098 0.000 2.942 48 T HA 0.318 4.665 4.350 -0.004 0.000 0.289 48 T C 1.266 175.967 174.700 0.002 0.000 1.044 48 T CA -0.400 61.694 62.100 -0.010 0.000 1.023 48 T CB 0.777 69.672 68.868 0.044 0.000 1.123 48 T HN 0.295 nan 8.240 nan 0.000 0.512 49 S N 0.188 115.906 115.700 0.031 0.000 2.500 49 S HA 0.000 4.468 4.470 -0.004 0.000 0.239 49 S C 1.136 175.756 174.600 0.033 0.000 0.989 49 S CA 0.279 58.497 58.200 0.030 0.000 0.951 49 S CB -0.379 62.841 63.200 0.034 0.000 0.759 49 S HN 0.639 nan 8.310 nan 0.000 0.523 50 K N 1.199 121.627 120.400 0.046 0.000 2.438 50 K HA 0.462 4.780 4.320 -0.004 0.000 0.205 50 K C 0.834 177.458 176.600 0.039 0.000 1.033 50 K CA 0.472 56.792 56.287 0.055 0.000 1.089 50 K CB 0.535 33.091 32.500 0.094 0.000 0.857 50 K HN 0.512 nan 8.250 nan 0.000 0.522 51 G N 0.529 109.331 108.800 0.003 0.000 2.343 51 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.465 51 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.465 51 G C -1.548 173.296 174.900 -0.094 0.000 1.282 51 G CA -1.111 43.969 45.100 -0.033 0.000 0.996 51 G HN 0.007 nan 8.290 nan 0.000 0.521 52 L N -0.031 121.118 121.223 -0.124 0.000 2.312 52 L HA 0.646 4.984 4.340 -0.004 0.000 0.281 52 L C 0.172 176.916 176.870 -0.209 0.000 1.070 52 L CA -1.011 53.718 54.840 -0.186 0.000 0.805 52 L CB 1.473 43.435 42.059 -0.162 0.000 1.174 52 L HN 0.397 nan 8.230 nan 0.000 0.434 53 V N 4.381 124.136 119.914 -0.265 0.000 2.487 53 V HA 0.399 4.517 4.120 -0.004 0.000 0.298 53 V C -0.207 175.764 176.094 -0.205 0.000 1.028 53 V CA -0.623 61.467 62.300 -0.351 0.000 0.860 53 V CB 2.043 33.453 31.823 -0.688 0.000 0.991 53 V HN 0.367 nan 8.190 nan 0.000 0.427 54 L N 5.021 126.161 121.223 -0.138 0.000 2.334 54 L HA 0.584 4.922 4.340 -0.004 0.000 0.275 54 L C -0.017 176.854 176.870 0.001 0.000 1.036 54 L CA -0.398 54.420 54.840 -0.037 0.000 0.807 54 L CB 1.889 43.920 42.059 -0.046 0.000 1.231 54 L HN 0.387 nan 8.230 nan 0.000 0.438 55 V N 3.257 123.208 119.914 0.062 0.000 2.350 55 V HA 0.422 4.540 4.120 -0.004 0.000 0.276 55 V C -0.703 175.452 176.094 0.102 0.000 1.028 55 V CA -0.691 61.641 62.300 0.053 0.000 0.860 55 V CB 0.717 32.556 31.823 0.027 0.000 0.990 55 V HN 0.829 nan 8.190 nan 0.000 0.453 56 D N 2.450 122.888 120.400 0.064 0.000 10.788 56 D HA -0.146 4.492 4.640 -0.004 0.000 0.346 56 D C 0.469 176.832 176.300 0.104 0.000 3.133 56 D CA 1.032 55.057 54.000 0.043 0.000 2.671 56 D CB 0.030 40.808 40.800 -0.037 0.000 1.209 56 D HN 0.781 nan 8.370 nan 0.000 0.941 57 S N 0.162 115.861 115.700 -0.001 0.000 2.713 57 S HA 0.692 5.160 4.470 -0.004 0.000 0.213 57 S C 0.548 175.148 174.600 0.001 0.000 1.176 57 S CA 0.621 58.798 58.200 -0.038 0.000 1.256 57 S CB 1.638 64.800 63.200 -0.064 0.000 0.951 57 S HN 0.639 nan 8.310 nan 0.000 0.506 58 S N -2.029 113.655 115.700 -0.026 0.000 2.806 58 S HA 0.446 4.914 4.470 -0.004 0.000 0.306 58 S C -0.029 174.587 174.600 0.027 0.000 1.167 58 S CA -0.680 57.510 58.200 -0.017 0.000 0.847 58 S CB -0.054 63.205 63.200 0.099 0.000 1.216 58 S HN 0.681 nan 8.310 nan 0.000 0.532 59 W N 1.885 123.257 121.300 0.119 0.000 2.350 59 W HA -0.024 4.635 4.660 -0.002 0.000 0.289 59 W C 0.729 177.331 176.519 0.137 0.000 1.215 59 W CA 1.376 58.822 57.345 0.167 0.000 1.236 59 W CB -0.091 29.509 29.460 0.233 0.000 1.130 59 W HN 0.757 nan 8.180 nan 0.000 0.541 60 D N -3.982 116.611 120.400 0.322 0.000 2.759 60 D HA 0.031 4.669 4.640 -0.004 0.000 0.321 60 D C 0.352 176.733 176.300 0.134 0.000 1.267 60 D CA -0.559 53.570 54.000 0.215 0.000 0.933 60 D CB 0.145 41.058 40.800 0.188 0.000 1.431 60 D HN -0.310 nan 8.370 nan 0.000 0.504 61 D N -0.304 120.159 120.400 0.104 0.000 2.117 61 D HA -0.147 4.491 4.640 -0.004 0.000 0.198 61 D C 1.586 177.916 176.300 0.050 0.000 0.982 61 D CA 1.158 55.198 54.000 0.066 0.000 0.828 61 D CB 0.129 40.964 40.800 0.059 0.000 0.967 61 D HN 0.466 nan 8.370 nan 0.000 0.464 62 K N 0.843 121.273 120.400 0.050 0.000 2.020 62 K HA -0.153 4.165 4.320 -0.004 0.000 0.212 62 K C 2.354 178.979 176.600 0.041 0.000 1.050 62 K CA 0.980 57.288 56.287 0.035 0.000 0.929 62 K CB -0.212 32.302 32.500 0.023 0.000 0.714 62 K HN 0.079 nan 8.250 nan 0.000 0.443 63 L N 0.308 121.574 121.223 0.071 0.000 2.093 63 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 63 L C 2.438 179.344 176.870 0.059 0.000 1.085 63 L CA 1.339 56.233 54.840 0.090 0.000 0.755 63 L CB -0.416 41.752 42.059 0.181 0.000 0.904 63 L HN 0.303 nan 8.230 nan 0.000 0.435 64 T N -0.509 114.074 114.554 0.049 0.000 2.746 64 T HA -0.185 4.163 4.350 -0.004 0.000 0.267 64 T C 1.913 176.603 174.700 -0.017 0.000 1.039 64 T CA 1.218 63.319 62.100 0.003 0.000 1.142 64 T CB -0.044 68.826 68.868 0.003 0.000 0.866 64 T HN 0.261 nan 8.240 nan 0.000 0.444 65 K N 0.893 121.292 120.400 -0.001 0.000 2.057 65 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 65 K C 2.419 179.010 176.600 -0.015 0.000 1.049 65 K CA 1.309 57.590 56.287 -0.009 0.000 0.931 65 K CB -0.083 32.417 32.500 -0.001 0.000 0.714 65 K HN 0.457 nan 8.250 nan 0.000 0.440 66 E N 0.664 120.861 120.200 -0.005 0.000 2.106 66 E HA -0.187 4.160 4.350 -0.004 0.000 0.192 66 E C 1.973 178.560 176.600 -0.021 0.000 0.984 66 E CA 0.721 57.117 56.400 -0.007 0.000 0.806 66 E CB -0.046 29.659 29.700 0.009 0.000 0.750 66 E HN 0.114 nan 8.360 nan 0.000 0.458 67 L N 1.182 122.387 121.223 -0.030 0.000 2.017 67 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 67 L C 2.036 178.852 176.870 -0.089 0.000 1.073 67 L CA 1.599 56.396 54.840 -0.073 0.000 0.745 67 L CB -0.295 41.682 42.059 -0.137 0.000 0.894 67 L HN 0.083 nan 8.230 nan 0.000 0.432 68 I N -0.357 120.165 120.570 -0.081 0.000 2.179 68 I HA -0.303 3.865 4.170 -0.004 0.000 0.242 68 I C 2.578 178.665 176.117 -0.050 0.000 1.088 68 I CA 1.747 63.005 61.300 -0.069 0.000 1.357 68 I CB -0.448 37.517 38.000 -0.057 0.000 1.051 68 I HN 0.456 nan 8.210 nan 0.000 0.409 69 E N 0.912 121.087 120.200 -0.042 0.000 2.058 69 E HA -0.299 4.049 4.350 -0.004 0.000 0.194 69 E C 2.326 178.895 176.600 -0.051 0.000 0.997 69 E CA 1.527 57.903 56.400 -0.039 0.000 0.801 69 E CB -0.085 29.596 29.700 -0.032 0.000 0.746 69 E HN 0.314 nan 8.360 nan 0.000 0.450 70 M N 1.106 120.672 119.600 -0.057 0.000 2.086 70 M HA -0.143 4.334 4.480 -0.004 0.000 0.261 70 M C 2.402 178.638 176.300 -0.107 0.000 1.067 70 M CA 1.834 57.087 55.300 -0.078 0.000 1.116 70 M CB -0.514 32.049 32.600 -0.062 0.000 1.348 70 M HN 0.224 nan 8.290 nan 0.000 0.407 71 V N -1.668 118.207 119.914 -0.065 0.000 2.453 71 V HA -0.163 3.955 4.120 -0.004 0.000 0.247 71 V C 1.900 178.024 176.094 0.049 0.000 1.048 71 V CA 1.779 64.083 62.300 0.006 0.000 1.049 71 V CB -1.286 30.586 31.823 0.081 0.000 0.672 71 V HN 0.470 nan 8.190 nan 0.000 0.457 72 E N 0.815 121.016 120.200 0.002 0.000 2.077 72 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 72 E C 2.249 178.832 176.600 -0.030 0.000 0.989 72 E CA 1.695 58.098 56.400 0.006 0.000 0.800 72 E CB -0.187 29.505 29.700 -0.013 0.000 0.746 72 E HN 0.714 nan 8.360 nan 0.000 0.452 73 K N 1.557 121.912 120.400 -0.074 0.000 2.057 73 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 73 K C 2.172 178.666 176.600 -0.176 0.000 1.050 73 K CA 1.261 57.488 56.287 -0.100 0.000 0.935 73 K CB 0.046 32.489 32.500 -0.096 0.000 0.715 73 K HN -0.122 nan 8.250 nan 0.000 0.439 74 K N -0.319 119.899 120.400 -0.304 0.000 2.009 74 K HA -0.143 4.175 4.320 -0.004 0.000 0.210 74 K C 1.460 177.668 176.600 -0.654 0.000 1.049 74 K CA 1.746 57.682 56.287 -0.586 0.000 0.929 74 K CB -0.093 31.820 32.500 -0.978 0.000 0.714 74 K HN 0.108 nan 8.250 nan 0.000 0.440 75 F N 1.079 120.919 119.950 -0.184 0.000 2.776 75 F HA 0.192 4.717 4.527 -0.003 0.000 0.300 75 F C 0.131 175.877 175.800 -0.091 0.000 1.116 75 F CA 0.073 57.983 58.000 -0.150 0.000 1.375 75 F CB 0.040 38.935 39.000 -0.174 0.000 1.109 75 F HN 0.075 nan 8.300 nan 0.000 0.585 76 Q N 1.008 120.829 119.800 0.035 0.000 2.439 76 Q HA -0.242 4.096 4.340 -0.004 0.000 0.325 76 Q C -0.553 175.475 176.000 0.046 0.000 1.372 76 Q CA 0.828 56.644 55.803 0.023 0.000 0.909 76 Q CB -1.385 27.356 28.738 0.005 0.000 1.167 76 Q HN 0.467 nan 8.270 nan 0.000 0.418 77 K N 0.114 120.549 120.400 0.058 0.000 2.536 77 K HA 0.486 4.804 4.320 -0.004 0.000 0.269 77 K C -0.608 176.000 176.600 0.014 0.000 0.965 77 K CA -1.087 55.221 56.287 0.034 0.000 0.860 77 K CB 1.708 34.226 32.500 0.030 0.000 1.423 77 K HN -0.001 nan 8.250 nan 0.000 0.438 78 R N 1.019 121.518 120.500 -0.002 0.000 2.410 78 R HA 0.250 4.588 4.340 -0.004 0.000 0.288 78 R C -0.271 176.011 176.300 -0.031 0.000 1.051 78 R CA -0.674 55.419 56.100 -0.012 0.000 1.021 78 R CB 0.894 31.189 30.300 -0.008 0.000 1.032 78 R HN 0.270 nan 8.270 nan 0.000 0.481 79 V N 3.122 123.013 119.914 -0.039 0.000 2.479 79 V HA -0.024 4.094 4.120 -0.004 0.000 0.281 79 V C 1.632 177.697 176.094 -0.050 0.000 1.031 79 V CA 0.606 62.869 62.300 -0.061 0.000 1.038 79 V CB 0.903 32.686 31.823 -0.066 0.000 0.981 79 V HN 0.976 nan 8.190 nan 0.000 0.478 80 T N 0.236 114.754 114.554 -0.061 0.000 3.000 80 T HA 0.253 4.601 4.350 -0.004 0.000 0.248 80 T C 0.151 174.844 174.700 -0.011 0.000 1.034 80 T CA 0.006 62.092 62.100 -0.024 0.000 1.060 80 T CB 0.312 69.183 68.868 0.005 0.000 0.983 80 T HN 0.610 nan 8.240 nan 0.000 0.482 81 D N -0.337 120.024 120.400 -0.065 0.000 2.736 81 D HA 0.655 5.293 4.640 -0.004 0.000 0.223 81 D C -1.705 174.568 176.300 -0.044 0.000 1.231 81 D CA -0.529 53.470 54.000 -0.002 0.000 0.818 81 D CB 2.857 43.654 40.800 -0.005 0.000 1.587 81 D HN 0.081 nan 8.370 nan 0.000 0.463 82 V N 1.635 121.582 119.914 0.055 0.000 2.760 82 V HA 0.496 4.614 4.120 -0.004 0.000 0.309 82 V C -0.602 175.572 176.094 0.133 0.000 1.077 82 V CA -0.716 61.604 62.300 0.032 0.000 0.910 82 V CB 1.913 33.729 31.823 -0.012 0.000 1.008 82 V HN 0.481 nan 8.190 nan 0.000 0.424 83 I N 5.024 125.651 120.570 0.095 0.000 2.321 83 I HA 0.415 4.583 4.170 -0.004 0.000 0.291 83 I C -0.652 175.500 176.117 0.058 0.000 0.998 83 I CA -0.464 60.908 61.300 0.120 0.000 1.227 83 I CB 1.392 39.452 38.000 0.101 0.000 1.368 83 I HN 0.320 nan 8.210 nan 0.000 0.466 84 I N 5.864 126.460 120.570 0.044 0.000 2.315 84 I HA 0.119 4.287 4.170 -0.004 0.000 0.291 84 I C 1.454 177.571 176.117 0.000 0.000 1.006 84 I CA -0.087 61.203 61.300 -0.016 0.000 1.265 84 I CB 1.302 39.270 38.000 -0.054 0.000 1.387 84 I HN 0.664 nan 8.210 nan 0.000 0.475 85 T N 2.373 116.922 114.554 -0.008 0.000 3.054 85 T HA 0.066 4.414 4.350 -0.004 0.000 0.259 85 T C 0.550 175.331 174.700 0.135 0.000 1.092 85 T CA 0.661 62.798 62.100 0.062 0.000 1.121 85 T CB -0.026 68.890 68.868 0.081 0.000 0.912 85 T HN 0.747 nan 8.240 nan 0.000 0.489 86 H N -1.766 117.268 119.070 -0.060 0.000 2.950 86 H HA 0.570 5.123 4.556 -0.005 0.000 0.307 86 H C -0.973 174.292 175.328 -0.105 0.000 1.403 86 H CA -0.548 55.447 56.048 -0.089 0.000 1.145 86 H CB 1.163 30.858 29.762 -0.111 0.000 1.844 86 H HN 0.033 nan 8.280 nan 0.000 0.515 87 A N 1.620 124.388 122.820 -0.087 0.000 2.648 87 A HA 0.199 4.516 4.320 -0.004 0.000 0.269 87 A C -0.243 177.343 177.584 0.004 0.000 1.392 87 A CA -0.185 51.799 52.037 -0.088 0.000 1.019 87 A CB -1.370 17.647 19.000 0.028 0.000 1.009 87 A HN 0.634 nan 8.150 nan 0.000 0.565 88 H N -2.408 116.533 119.070 -0.215 0.000 2.630 88 H HA 0.519 5.074 4.556 -0.001 0.000 0.343 88 H C 1.506 176.732 175.328 -0.170 0.000 1.232 88 H CA -0.655 55.352 56.048 -0.067 0.000 1.294 88 H CB 1.672 31.499 29.762 0.108 0.000 1.746 88 H HN 0.244 nan 8.280 nan 0.000 0.593 89 A N 0.726 123.670 122.820 0.205 0.000 1.902 89 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 89 A C 1.699 179.304 177.584 0.035 0.000 1.181 89 A CA 2.004 54.166 52.037 0.208 0.000 0.623 89 A CB -0.678 18.602 19.000 0.466 0.000 0.818 89 A HN 0.890 nan 8.150 nan 0.000 0.443 90 D N -0.617 119.696 120.400 -0.145 0.000 2.265 90 D HA -0.178 4.459 4.640 -0.004 0.000 0.208 90 D C 1.719 177.741 176.300 -0.463 0.000 0.977 90 D CA 1.158 54.735 54.000 -0.706 0.000 0.871 90 D CB -0.270 39.823 40.800 -1.178 0.000 0.925 90 D HN 0.368 nan 8.370 nan 0.000 0.485 91 R N -0.208 120.082 120.500 -0.349 0.000 2.121 91 R HA 0.343 4.681 4.340 -0.004 0.000 0.206 91 R C 2.062 178.210 176.300 -0.253 0.000 1.094 91 R CA 0.152 56.066 56.100 -0.310 0.000 1.055 91 R CB -0.366 29.679 30.300 -0.424 0.000 0.964 91 R HN 0.279 nan 8.270 nan 0.000 0.473 92 I N 0.875 121.248 120.570 -0.328 0.000 4.025 92 I HA 0.154 4.322 4.170 -0.004 0.000 0.336 92 I C 1.316 177.181 176.117 -0.421 0.000 1.390 92 I CA 0.010 61.081 61.300 -0.382 0.000 1.099 92 I CB 0.326 37.998 38.000 -0.546 0.000 1.049 92 I HN 0.166 nan 8.210 nan 0.000 0.394 93 G N 0.626 109.280 108.800 -0.243 0.000 2.475 93 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.220 93 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.220 93 G C 1.370 176.300 174.900 0.050 0.000 1.125 93 G CA 0.845 45.943 45.100 -0.004 0.000 0.755 93 G HN 0.517 nan 8.290 nan 0.000 0.565 94 G N -0.124 108.671 108.800 -0.008 0.000 3.371 94 G HA2 0.260 4.218 3.960 -0.004 0.000 0.248 94 G HA3 0.260 4.218 3.960 -0.004 0.000 0.248 94 G C 1.248 176.145 174.900 -0.004 0.000 1.161 94 G CA 0.114 45.223 45.100 0.014 0.000 0.796 94 G HN 0.330 nan 8.290 nan 0.000 0.539 95 I N 0.488 121.046 120.570 -0.021 0.000 2.264 95 I HA -0.082 4.086 4.170 -0.004 0.000 0.248 95 I C 2.479 178.605 176.117 0.014 0.000 1.111 95 I CA 1.576 62.864 61.300 -0.020 0.000 1.382 95 I CB 0.077 38.057 38.000 -0.034 0.000 1.060 95 I HN 0.178 nan 8.210 nan 0.000 0.418 96 K N -0.420 120.008 120.400 0.046 0.000 2.057 96 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 96 K C 1.971 178.583 176.600 0.021 0.000 1.049 96 K CA 2.044 58.355 56.287 0.041 0.000 0.931 96 K CB -0.284 32.250 32.500 0.058 0.000 0.714 96 K HN 0.368 nan 8.250 nan 0.000 0.440 97 T N 2.137 116.702 114.554 0.018 0.000 2.684 97 T HA -0.153 4.194 4.350 -0.004 0.000 0.267 97 T C 1.787 176.482 174.700 -0.007 0.000 1.036 97 T CA 1.607 63.710 62.100 0.005 0.000 1.148 97 T CB -0.193 68.677 68.868 0.003 0.000 0.863 97 T HN 0.171 nan 8.240 nan 0.000 0.436 98 L N 0.490 121.705 121.223 -0.014 0.000 1.994 98 L HA -0.124 4.213 4.340 -0.004 0.000 0.208 98 L C 2.717 179.574 176.870 -0.022 0.000 1.071 98 L CA 1.527 56.351 54.840 -0.025 0.000 0.745 98 L CB -0.611 41.426 42.059 -0.037 0.000 0.892 98 L HN 0.215 nan 8.230 nan 0.000 0.431 99 K N 0.317 120.708 120.400 -0.015 0.000 2.063 99 K HA -0.187 4.131 4.320 -0.004 0.000 0.208 99 K C 1.806 178.402 176.600 -0.008 0.000 1.048 99 K CA 1.474 57.753 56.287 -0.013 0.000 0.928 99 K CB -0.156 32.342 32.500 -0.004 0.000 0.713 99 K HN 0.414 nan 8.250 nan 0.000 0.442 100 E N 0.149 120.348 120.200 -0.003 0.000 2.511 100 E HA -0.061 4.287 4.350 -0.004 0.000 0.196 100 E C 1.287 177.884 176.600 -0.005 0.000 1.066 100 E CA 0.268 56.667 56.400 -0.001 0.000 0.871 100 E CB 0.240 29.942 29.700 0.003 0.000 0.863 100 E HN 0.191 nan 8.360 nan 0.000 0.520 101 R N -0.728 119.767 120.500 -0.009 0.000 2.437 101 R HA 0.115 4.453 4.340 -0.004 0.000 0.257 101 R C 0.859 177.152 176.300 -0.011 0.000 0.927 101 R CA 0.397 56.491 56.100 -0.011 0.000 1.078 101 R CB 1.017 31.308 30.300 -0.015 0.000 1.161 101 R HN 0.142 nan 8.270 nan 0.000 0.529 102 G N 1.999 110.792 108.800 -0.012 0.000 2.198 102 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.260 102 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.260 102 G C 0.073 174.964 174.900 -0.015 0.000 1.025 102 G CA 0.043 45.136 45.100 -0.012 0.000 0.769 102 G HN 0.252 nan 8.290 nan 0.000 0.507 103 I N 0.561 121.116 120.570 -0.024 0.000 2.352 103 I HA 0.213 4.381 4.170 -0.004 0.000 0.290 103 I C 0.818 176.904 176.117 -0.051 0.000 1.036 103 I CA -0.411 60.871 61.300 -0.030 0.000 1.336 103 I CB 0.868 38.847 38.000 -0.036 0.000 1.407 103 I HN 0.010 nan 8.210 nan 0.000 0.497 104 K N 5.600 125.965 120.400 -0.059 0.000 2.368 104 K HA 0.480 4.797 4.320 -0.004 0.000 0.282 104 K C -0.104 176.352 176.600 -0.241 0.000 1.035 104 K CA -0.301 55.886 56.287 -0.166 0.000 0.973 104 K CB 0.906 33.299 32.500 -0.178 0.000 0.957 104 K HN 0.692 nan 8.250 nan 0.000 0.474 105 A N 4.688 127.350 122.820 -0.264 0.000 2.316 105 A HA 0.224 4.542 4.320 -0.004 0.000 0.324 105 A C -0.818 176.636 177.584 -0.216 0.000 1.375 105 A CA -0.819 51.116 52.037 -0.170 0.000 0.882 105 A CB 0.132 19.075 19.000 -0.096 0.000 1.152 105 A HN 0.671 nan 8.150 nan 0.000 0.512 106 H N 1.565 120.651 119.070 0.025 0.000 2.582 106 H HA 0.583 5.135 4.556 -0.007 0.000 0.345 106 H C 0.403 175.746 175.328 0.024 0.000 1.104 106 H CA 0.871 56.944 56.048 0.042 0.000 1.390 106 H CB 1.537 31.350 29.762 0.084 0.000 1.461 106 H HN 0.821 nan 8.280 nan 0.000 0.551 107 S N 0.696 116.473 115.700 0.129 0.000 2.611 107 S HA 0.231 4.699 4.470 -0.004 0.000 0.268 107 S C -0.166 174.461 174.600 0.045 0.000 1.156 107 S CA -0.861 57.377 58.200 0.064 0.000 0.817 107 S CB 1.136 64.345 63.200 0.015 0.000 1.122 107 S HN 0.690 nan 8.310 nan 0.000 0.466 108 T N -0.705 113.853 114.554 0.007 0.000 2.766 108 T HA 0.605 4.953 4.350 -0.004 0.000 0.295 108 T C 1.711 176.383 174.700 -0.046 0.000 1.024 108 T CA -0.147 61.932 62.100 -0.036 0.000 1.018 108 T CB 0.323 69.122 68.868 -0.116 0.000 1.002 108 T HN 1.514 nan 8.240 nan 0.000 0.532 109 A N 0.794 123.579 122.820 -0.058 0.000 1.933 109 A HA 0.007 4.324 4.320 -0.004 0.000 0.218 109 A C 2.162 179.705 177.584 -0.068 0.000 1.175 109 A CA 1.522 53.528 52.037 -0.052 0.000 0.628 109 A CB -0.997 17.972 19.000 -0.051 0.000 0.814 109 A HN 0.817 nan 8.150 nan 0.000 0.444 110 L N -0.342 120.812 121.223 -0.116 0.000 2.046 110 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 110 L C 2.445 179.265 176.870 -0.082 0.000 1.077 110 L CA 2.753 57.519 54.840 -0.123 0.000 0.747 110 L CB -1.092 40.836 42.059 -0.218 0.000 0.896 110 L HN 0.350 nan 8.230 nan 0.000 0.432 111 T N -0.164 114.342 114.554 -0.080 0.000 2.788 111 T HA -0.155 4.193 4.350 -0.004 0.000 0.268 111 T C 1.889 176.579 174.700 -0.016 0.000 1.044 111 T CA 1.284 63.360 62.100 -0.041 0.000 1.139 111 T CB -0.448 68.400 68.868 -0.033 0.000 0.867 111 T HN 0.535 nan 8.240 nan 0.000 0.454 112 A N 1.385 124.194 122.820 -0.018 0.000 1.902 112 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 112 A C 2.229 179.820 177.584 0.011 0.000 1.181 112 A CA 1.861 53.897 52.037 -0.001 0.000 0.623 112 A CB -0.607 18.389 19.000 -0.007 0.000 0.818 112 A HN 0.626 nan 8.150 nan 0.000 0.443 113 E N 0.033 120.231 120.200 -0.002 0.000 2.058 113 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 113 E C 1.927 178.542 176.600 0.025 0.000 0.997 113 E CA 1.402 57.805 56.400 0.005 0.000 0.801 113 E CB -0.238 29.455 29.700 -0.012 0.000 0.746 113 E HN 0.630 nan 8.360 nan 0.000 0.450 114 L N 0.393 121.633 121.223 0.028 0.000 2.109 114 L HA -0.078 4.260 4.340 -0.004 0.000 0.207 114 L C 2.774 179.711 176.870 0.111 0.000 1.086 114 L CA 0.772 55.647 54.840 0.058 0.000 0.760 114 L CB -0.526 41.561 42.059 0.046 0.000 0.910 114 L HN 0.200 nan 8.230 nan 0.000 0.437 115 A N 0.462 123.351 122.820 0.114 0.000 1.873 115 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 115 A C 2.407 180.104 177.584 0.188 0.000 1.193 115 A CA 2.190 54.351 52.037 0.206 0.000 0.629 115 A CB -0.571 18.500 19.000 0.120 0.000 0.826 115 A HN 0.314 nan 8.150 nan 0.000 0.447 116 K N -0.632 119.829 120.400 0.103 0.000 2.160 116 K HA -0.227 4.091 4.320 -0.004 0.000 0.206 116 K C 1.893 178.522 176.600 0.049 0.000 1.047 116 K CA 1.900 58.227 56.287 0.067 0.000 0.930 116 K CB -0.081 32.444 32.500 0.041 0.000 0.720 116 K HN 0.353 nan 8.250 nan 0.000 0.450 117 K N 0.416 120.850 120.400 0.056 0.000 2.116 117 K HA 0.002 4.320 4.320 -0.004 0.000 0.203 117 K C 1.244 177.863 176.600 0.032 0.000 1.052 117 K CA 1.000 57.312 56.287 0.041 0.000 0.952 117 K CB 0.072 32.600 32.500 0.046 0.000 0.729 117 K HN 0.124 nan 8.250 nan 0.000 0.446 118 N N 0.100 118.842 118.700 0.070 0.000 2.421 118 N HA 0.072 4.810 4.740 -0.004 0.000 0.201 118 N C 0.387 175.745 175.510 -0.254 0.000 1.198 118 N CA 0.904 53.967 53.050 0.021 0.000 0.838 118 N CB 0.681 39.307 38.487 0.231 0.000 1.011 118 N HN 0.338 nan 8.380 nan 0.000 0.463 119 G N -0.546 108.135 108.800 -0.198 0.000 2.141 119 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.242 119 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.242 119 G C -0.489 174.213 174.900 -0.330 0.000 0.982 119 G CA -0.131 44.803 45.100 -0.278 0.000 0.662 119 G HN 0.336 nan 8.290 nan 0.000 0.527 120 Y N 0.448 120.768 120.300 0.033 0.000 2.496 120 Y HA 0.616 5.164 4.550 -0.005 0.000 0.331 120 Y C 0.984 176.894 175.900 0.016 0.000 1.140 120 Y CA -1.119 56.998 58.100 0.027 0.000 1.166 120 Y CB 0.775 39.253 38.460 0.030 0.000 1.249 120 Y HN 0.204 nan 8.280 nan 0.000 0.479 121 E N 0.721 121.042 120.200 0.202 0.000 2.408 121 E HA 0.017 4.364 4.350 -0.004 0.000 0.259 121 E C -0.729 175.924 176.600 0.089 0.000 1.110 121 E CA -0.271 56.192 56.400 0.106 0.000 0.929 121 E CB 0.561 30.305 29.700 0.073 0.000 0.971 121 E HN 0.501 nan 8.360 nan 0.000 0.438 122 E N 2.687 122.916 120.200 0.049 0.000 2.174 122 E HA 0.180 4.528 4.350 -0.004 0.000 0.282 122 E C -2.168 174.434 176.600 0.003 0.000 0.992 122 E CA -2.259 54.160 56.400 0.031 0.000 0.803 122 E CB 0.843 30.558 29.700 0.023 0.000 1.090 122 E HN 0.204 nan 8.360 nan 0.000 0.396 123 P HA 0.058 nan 4.420 nan 0.000 0.289 123 P C 0.593 177.875 177.300 -0.030 0.000 1.299 123 P CA -0.218 62.862 63.100 -0.033 0.000 0.766 123 P CB 0.967 32.646 31.700 -0.035 0.000 1.226 124 L N -1.239 119.955 121.223 -0.048 0.000 2.217 124 L HA 0.052 4.389 4.340 -0.004 0.000 0.211 124 L C 1.782 178.650 176.870 -0.004 0.000 1.107 124 L CA 1.332 56.150 54.840 -0.037 0.000 0.783 124 L CB -1.238 40.780 42.059 -0.069 0.000 0.919 124 L HN 0.723 nan 8.230 nan 0.000 0.442 125 G N 0.714 109.517 108.800 0.006 0.000 2.225 125 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.267 125 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.267 125 G C 0.507 175.421 174.900 0.024 0.000 1.024 125 G CA 0.692 45.797 45.100 0.008 0.000 0.784 125 G HN 0.598 nan 8.290 nan 0.000 0.507 126 D N -0.682 119.753 120.400 0.058 0.000 2.333 126 D HA 0.059 4.697 4.640 -0.004 0.000 0.208 126 D C 1.336 177.683 176.300 0.078 0.000 0.984 126 D CA 0.151 54.199 54.000 0.080 0.000 0.873 126 D CB -0.034 40.849 40.800 0.138 0.000 0.935 126 D HN 0.514 nan 8.370 nan 0.000 0.521 127 L N 0.878 122.147 121.223 0.077 0.000 2.350 127 L HA 0.295 4.633 4.340 -0.004 0.000 0.275 127 L C 0.836 177.731 176.870 0.041 0.000 1.099 127 L CA -0.605 54.277 54.840 0.071 0.000 0.808 127 L CB 1.188 43.299 42.059 0.087 0.000 1.149 127 L HN -0.133 nan 8.230 nan 0.000 0.442 128 Q N 0.670 120.501 119.800 0.053 0.000 2.448 128 Q HA 0.291 4.629 4.340 -0.004 0.000 0.192 128 Q C 0.912 176.964 176.000 0.086 0.000 1.001 128 Q CA -0.759 55.072 55.803 0.046 0.000 1.018 128 Q CB 0.669 29.435 28.738 0.047 0.000 1.290 128 Q HN 0.576 nan 8.270 nan 0.000 0.517 129 T N -0.192 114.428 114.554 0.109 0.000 2.746 129 T HA -0.033 4.314 4.350 -0.004 0.000 0.267 129 T C 0.441 175.314 174.700 0.288 0.000 1.039 129 T CA 0.882 63.102 62.100 0.199 0.000 1.142 129 T CB 0.121 69.109 68.868 0.199 0.000 0.866 129 T HN 0.201 nan 8.240 nan 0.000 0.444 130 V N 1.661 121.708 119.914 0.222 0.000 2.483 130 V HA 0.464 4.582 4.120 -0.004 0.000 0.297 130 V C -0.473 175.700 176.094 0.132 0.000 1.027 130 V CA -0.696 61.732 62.300 0.214 0.000 0.855 130 V CB 1.883 33.786 31.823 0.133 0.000 0.995 130 V HN 0.149 nan 8.190 nan 0.000 0.424 131 T N 4.298 118.933 114.554 0.134 0.000 2.886 131 T HA 0.450 4.798 4.350 -0.004 0.000 0.292 131 T C -0.485 174.260 174.700 0.074 0.000 1.012 131 T CA -0.604 61.547 62.100 0.085 0.000 0.982 131 T CB 1.259 70.173 68.868 0.076 0.000 1.018 131 T HN 0.694 nan 8.240 nan 0.000 0.451 132 N N 2.229 120.948 118.700 0.032 0.000 2.421 132 N HA 0.679 5.417 4.740 -0.004 0.000 0.285 132 N C -1.042 174.432 175.510 -0.059 0.000 1.027 132 N CA -0.621 52.434 53.050 0.008 0.000 0.918 132 N CB 1.340 39.826 38.487 -0.002 0.000 1.152 132 N HN 0.365 nan 8.380 nan 0.000 0.485 133 L N 1.214 122.375 121.223 -0.103 0.000 2.341 133 L HA 0.594 4.932 4.340 -0.004 0.000 0.267 133 L C -0.336 176.325 176.870 -0.348 0.000 1.009 133 L CA -0.847 53.815 54.840 -0.296 0.000 0.819 133 L CB 2.053 43.914 42.059 -0.330 0.000 1.323 133 L HN 0.408 nan 8.230 nan 0.000 0.425 134 K N 1.469 121.517 120.400 -0.587 0.000 2.513 134 K HA 0.575 4.892 4.320 -0.004 0.000 0.251 134 K C -1.999 174.252 176.600 -0.581 0.000 0.939 134 K CA -0.457 55.593 56.287 -0.396 0.000 0.793 134 K CB 1.577 33.961 32.500 -0.194 0.000 1.241 134 K HN 0.341 nan 8.250 nan 0.000 0.431 135 F N 3.119 123.057 119.950 -0.021 0.000 2.513 135 F HA 0.372 4.897 4.527 -0.004 0.000 0.358 135 F C 0.935 176.729 175.800 -0.010 0.000 1.118 135 F CA 0.179 58.170 58.000 -0.015 0.000 1.037 135 F CB 1.601 40.589 39.000 -0.020 0.000 1.276 135 F HN 0.912 nan 8.300 nan 0.000 0.446 136 G N 3.151 112.018 108.800 0.112 0.000 2.591 136 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.298 136 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.298 136 G C 0.904 175.830 174.900 0.043 0.000 1.195 136 G CA 0.476 45.617 45.100 0.069 0.000 0.989 136 G HN 0.503 nan 8.290 nan 0.000 0.551 137 N N 0.370 119.099 118.700 0.048 0.000 2.336 137 N HA 0.202 4.940 4.740 -0.004 0.000 0.189 137 N C 0.865 176.397 175.510 0.038 0.000 1.113 137 N CA 0.613 53.682 53.050 0.031 0.000 0.858 137 N CB 0.158 38.664 38.487 0.033 0.000 0.970 137 N HN 0.493 nan 8.380 nan 0.000 0.471 138 M N 1.486 121.134 119.600 0.081 0.000 2.108 138 M HA 0.171 4.649 4.480 -0.004 0.000 0.347 138 M C -0.535 175.818 176.300 0.089 0.000 1.326 138 M CA -0.173 55.194 55.300 0.111 0.000 1.126 138 M CB 0.329 33.028 32.600 0.165 0.000 1.606 138 M HN -0.224 nan 8.290 nan 0.000 0.462 139 K N 3.682 124.092 120.400 0.016 0.000 2.205 139 K HA 0.658 4.976 4.320 -0.004 0.000 0.279 139 K C -1.264 175.355 176.600 0.032 0.000 1.027 139 K CA -0.662 55.620 56.287 -0.007 0.000 0.932 139 K CB 1.320 33.786 32.500 -0.057 0.000 1.032 139 K HN 0.524 nan 8.250 nan 0.000 0.466 140 V N 2.279 122.232 119.914 0.065 0.000 2.623 140 V HA 0.228 4.345 4.120 -0.004 0.000 0.304 140 V C -0.688 175.478 176.094 0.119 0.000 1.054 140 V CA -0.882 61.487 62.300 0.115 0.000 0.882 140 V CB 1.723 33.678 31.823 0.221 0.000 1.002 140 V HN 0.799 nan 8.190 nan 0.000 0.424 141 E N 2.809 123.120 120.200 0.185 0.000 2.183 141 E HA 0.666 5.014 4.350 -0.004 0.000 0.271 141 E C -0.556 176.196 176.600 0.254 0.000 0.919 141 E CA -0.447 56.091 56.400 0.229 0.000 0.781 141 E CB 1.914 31.815 29.700 0.335 0.000 1.140 141 E HN 0.835 nan 8.360 nan 0.000 0.402 142 T N 1.364 116.054 114.554 0.227 0.000 2.855 142 T HA 0.583 4.931 4.350 -0.004 0.000 0.281 142 T C -0.823 174.085 174.700 0.348 0.000 1.007 142 T CA -0.757 61.493 62.100 0.251 0.000 1.009 142 T CB 0.879 69.853 68.868 0.178 0.000 0.983 142 T HN 0.354 nan 8.240 nan 0.000 0.455 143 F N 3.535 123.585 119.950 0.166 0.000 2.585 143 F HA 0.519 5.040 4.527 -0.008 0.000 0.319 143 F C -1.906 173.986 175.800 0.154 0.000 1.165 143 F CA -2.209 55.881 58.000 0.150 0.000 0.949 143 F CB 1.579 40.684 39.000 0.175 0.000 1.218 143 F HN 0.785 nan 8.300 nan 0.000 0.453 144 Y N 9.608 129.702 120.300 -0.344 0.000 2.477 144 Y HA 0.467 5.018 4.550 0.002 0.000 0.349 144 Y C -1.972 173.353 175.900 -0.959 0.000 0.977 144 Y CA -2.759 55.049 58.100 -0.487 0.000 1.214 144 Y CB 1.093 39.416 38.460 -0.229 0.000 1.124 144 Y HN 0.443 nan 8.280 nan 0.000 0.521 145 P HA 0.272 nan 4.420 nan 0.000 0.257 145 P C 0.171 176.914 177.300 -0.927 0.000 1.241 145 P CA 1.058 63.392 63.100 -1.277 0.000 0.816 145 P CB 0.713 31.960 31.700 -0.755 0.000 1.150 146 G N 0.301 108.217 108.800 -1.474 0.000 2.384 146 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.668 146 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.668 146 G C -1.316 173.197 174.900 -0.645 0.000 1.280 146 G CA -0.987 43.513 45.100 -1.001 0.000 0.992 146 G HN 0.076 nan 8.290 nan 0.000 0.512 147 K N 0.007 120.206 120.400 -0.336 0.000 2.202 147 K HA 0.581 4.899 4.320 -0.004 0.000 0.264 147 K C 0.992 177.447 176.600 -0.241 0.000 1.010 147 K CA 0.369 56.477 56.287 -0.298 0.000 0.940 147 K CB 1.387 33.564 32.500 -0.538 0.000 0.983 147 K HN 1.149 nan 8.250 nan 0.000 0.475 148 G N 0.111 108.721 108.800 -0.317 0.000 3.504 148 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.157 148 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.157 148 G C 0.621 174.937 174.900 -0.974 0.000 1.245 148 G CA -0.078 44.625 45.100 -0.661 0.000 1.410 148 G HN 0.736 nan 8.290 nan 0.000 0.731 149 H N 1.309 119.349 119.070 -1.716 0.000 2.353 149 H HA 0.081 4.634 4.556 -0.004 0.000 0.298 149 H C 1.318 176.343 175.328 -0.505 0.000 1.103 149 H CA 2.749 58.074 56.048 -1.205 0.000 1.293 149 H CB -0.097 29.104 29.762 -0.934 0.000 1.372 149 H HN 0.602 nan 8.280 nan 0.000 0.501 150 T N -3.686 110.540 114.554 -0.546 0.000 2.838 150 T HA 0.176 4.524 4.350 -0.004 0.000 0.292 150 T C 0.907 175.524 174.700 -0.139 0.000 1.113 150 T CA -0.442 61.470 62.100 -0.313 0.000 1.008 150 T CB 1.567 70.187 68.868 -0.413 0.000 1.259 150 T HN 0.294 nan 8.240 nan 0.000 0.520 151 E N 0.246 120.423 120.200 -0.038 0.000 2.204 151 E HA -0.181 4.167 4.350 -0.004 0.000 0.195 151 E C 0.961 177.507 176.600 -0.089 0.000 0.990 151 E CA 1.743 58.022 56.400 -0.202 0.000 0.821 151 E CB 0.033 29.658 29.700 -0.124 0.000 0.750 151 E HN 0.737 nan 8.360 nan 0.000 0.477 152 D N -0.392 119.971 120.400 -0.061 0.000 2.441 152 D HA -0.088 4.550 4.640 -0.004 0.000 0.210 152 D C -0.013 176.326 176.300 0.066 0.000 1.102 152 D CA -0.332 53.633 54.000 -0.058 0.000 0.840 152 D CB -0.819 39.928 40.800 -0.090 0.000 0.990 152 D HN 0.199 nan 8.370 nan 0.000 0.505 153 N N 1.925 120.641 118.700 0.027 0.000 2.357 153 N HA 0.028 4.766 4.740 -0.004 0.000 0.257 153 N C 0.499 176.059 175.510 0.083 0.000 1.250 153 N CA 0.084 53.132 53.050 -0.002 0.000 0.862 153 N CB 0.766 39.139 38.487 -0.191 0.000 1.066 153 N HN 0.329 nan 8.380 nan 0.000 0.468 154 I N -1.750 118.872 120.570 0.086 0.000 3.067 154 I HA 0.700 4.868 4.170 -0.004 0.000 0.312 154 I C -0.146 176.013 176.117 0.069 0.000 1.073 154 I CA -1.373 59.977 61.300 0.083 0.000 1.016 154 I CB 1.890 39.967 38.000 0.127 0.000 1.227 154 I HN 0.412 nan 8.210 nan 0.000 0.456 155 V N 1.472 121.450 119.914 0.105 0.000 3.046 155 V HA 0.830 4.948 4.120 -0.004 0.000 0.316 155 V C -0.622 175.596 176.094 0.206 0.000 1.104 155 V CA -0.677 61.715 62.300 0.154 0.000 1.006 155 V CB 1.723 33.666 31.823 0.200 0.000 1.058 155 V HN 0.671 nan 8.190 nan 0.000 0.440 156 V N 2.192 122.209 119.914 0.172 0.000 2.709 156 V HA 0.554 4.672 4.120 -0.004 0.000 0.308 156 V C -0.990 175.220 176.094 0.194 0.000 1.062 156 V CA -0.345 62.065 62.300 0.183 0.000 0.901 156 V CB 1.913 33.810 31.823 0.123 0.000 1.003 156 V HN 1.095 nan 8.190 nan 0.000 0.425 157 W N 5.827 127.090 121.300 -0.062 0.000 2.785 157 W HA 0.680 5.337 4.660 -0.004 0.000 0.333 157 W C -2.127 174.356 176.519 -0.061 0.000 1.062 157 W CA -0.993 56.241 57.345 -0.185 0.000 1.233 157 W CB 1.957 31.196 29.460 -0.368 0.000 1.413 157 W HN 0.450 nan 8.180 nan 0.000 0.489 158 L N 8.133 129.045 121.223 -0.518 0.000 2.283 158 L HA 0.262 4.600 4.340 -0.004 0.000 0.281 158 L C -1.285 175.026 176.870 -0.931 0.000 1.033 158 L CA -1.739 52.816 54.840 -0.476 0.000 0.848 158 L CB 1.522 43.470 42.059 -0.186 0.000 1.226 158 L HN 0.232 nan 8.230 nan 0.000 0.429 159 P HA -0.119 nan 4.420 nan 0.000 0.226 159 P C 0.933 177.979 177.300 -0.424 0.000 1.153 159 P CA 0.952 63.754 63.100 -0.497 0.000 0.777 159 P CB 0.470 32.160 31.700 -0.017 0.000 0.794 160 Q N -1.559 117.909 119.800 -0.554 0.000 2.297 160 Q HA -0.086 4.252 4.340 -0.004 0.000 0.204 160 Q C 0.814 176.305 176.000 -0.849 0.000 0.962 160 Q CA 1.183 56.535 55.803 -0.752 0.000 0.879 160 Q CB -0.185 27.909 28.738 -1.074 0.000 0.947 160 Q HN 0.407 nan 8.270 nan 0.000 0.462 161 Y N -1.148 118.973 120.300 -0.297 0.000 2.563 161 Y HA 0.263 4.811 4.550 -0.004 0.000 0.250 161 Y C -0.337 175.344 175.900 -0.366 0.000 1.126 161 Y CA -0.922 57.017 58.100 -0.269 0.000 1.231 161 Y CB -0.031 38.291 38.460 -0.229 0.000 1.288 161 Y HN 0.000 nan 8.280 nan 0.000 0.537 162 N N 1.472 119.836 118.700 -0.560 0.000 2.699 162 N HA -0.210 4.527 4.740 -0.004 0.000 0.256 162 N C -0.948 174.213 175.510 -0.581 0.000 0.993 162 N CA 0.316 52.859 53.050 -0.845 0.000 0.759 162 N CB -1.081 37.330 38.487 -0.128 0.000 0.906 162 N HN 0.299 nan 8.380 nan 0.000 0.541 163 I N 1.168 121.339 120.570 -0.665 0.000 2.378 163 I HA 0.360 4.528 4.170 -0.004 0.000 0.291 163 I C -0.281 175.730 176.117 -0.176 0.000 0.992 163 I CA -0.822 60.316 61.300 -0.268 0.000 1.154 163 I CB 1.608 39.514 38.000 -0.157 0.000 1.315 163 I HN 0.025 nan 8.210 nan 0.000 0.448 164 L N 8.090 129.360 121.223 0.079 0.000 2.341 164 L HA 0.560 4.898 4.340 -0.004 0.000 0.278 164 L C -0.832 176.086 176.870 0.080 0.000 1.005 164 L CA -0.432 54.514 54.840 0.176 0.000 0.818 164 L CB 1.805 43.992 42.059 0.214 0.000 1.259 164 L HN 0.289 nan 8.230 nan 0.000 0.418 165 V N 5.670 125.625 119.914 0.069 0.000 2.333 165 V HA 0.398 4.516 4.120 -0.004 0.000 0.274 165 V C 1.094 177.223 176.094 0.058 0.000 1.028 165 V CA 0.145 62.469 62.300 0.040 0.000 0.851 165 V CB 0.752 32.589 31.823 0.022 0.000 1.000 165 V HN 0.961 nan 8.190 nan 0.000 0.456 166 G N 2.942 111.773 108.800 0.052 0.000 2.683 166 G HA2 0.391 4.349 3.960 -0.004 0.000 0.213 166 G HA3 0.391 4.349 3.960 -0.004 0.000 0.213 166 G C 0.963 175.888 174.900 0.041 0.000 1.142 166 G CA 0.636 45.778 45.100 0.069 0.000 0.793 166 G HN 1.247 nan 8.290 nan 0.000 0.534 167 G N 0.696 109.497 108.800 0.002 0.000 2.591 167 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.278 167 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.278 167 G C 0.491 175.369 174.900 -0.037 0.000 1.293 167 G CA 0.543 45.627 45.100 -0.026 0.000 0.930 167 G HN 0.254 nan 8.290 nan 0.000 0.562 168 D N -0.295 120.051 120.400 -0.090 0.000 2.348 168 D HA 0.110 4.747 4.640 -0.004 0.000 0.216 168 D C 2.382 178.602 176.300 -0.134 0.000 0.970 168 D CA 0.649 54.513 54.000 -0.228 0.000 0.889 168 D CB 0.030 40.374 40.800 -0.759 0.000 0.912 168 D HN 0.340 nan 8.370 nan 0.000 0.524 169 L N 0.052 121.234 121.223 -0.069 0.000 2.187 169 L HA -0.037 4.301 4.340 -0.004 0.000 0.213 169 L C 0.158 177.270 176.870 0.404 0.000 1.100 169 L CA 1.131 56.033 54.840 0.103 0.000 0.765 169 L CB 0.249 42.315 42.059 0.011 0.000 0.904 169 L HN -0.177 nan 8.230 nan 0.000 0.437 170 V N 1.139 121.190 119.914 0.228 0.000 2.448 170 V HA 0.360 4.478 4.120 -0.004 0.000 0.295 170 V C -0.192 176.009 176.094 0.179 0.000 1.025 170 V CA -1.102 61.321 62.300 0.205 0.000 0.859 170 V CB 1.539 33.448 31.823 0.145 0.000 0.988 170 V HN -0.037 nan 8.190 nan 0.000 0.431 171 K N 2.468 122.970 120.400 0.171 0.000 2.118 171 K HA 0.517 4.835 4.320 -0.004 0.000 0.267 171 K C 0.455 177.172 176.600 0.195 0.000 0.991 171 K CA -0.241 56.149 56.287 0.172 0.000 0.916 171 K CB 1.769 34.342 32.500 0.122 0.000 1.041 171 K HN 0.825 nan 8.250 nan 0.000 0.455 172 S N 0.078 115.882 115.700 0.174 0.000 2.624 172 S HA 0.085 4.553 4.470 -0.004 0.000 0.263 172 S C 1.162 175.821 174.600 0.098 0.000 1.287 172 S CA -0.246 58.029 58.200 0.124 0.000 0.990 172 S CB 0.675 63.930 63.200 0.093 0.000 0.950 172 S HN 0.488 nan 8.310 nan 0.000 0.561 173 T N 1.277 115.801 114.554 -0.049 0.000 2.788 173 T HA -0.099 4.249 4.350 -0.004 0.000 0.268 173 T C 1.928 176.412 174.700 -0.359 0.000 1.044 173 T CA 1.809 63.718 62.100 -0.318 0.000 1.139 173 T CB -0.570 68.187 68.868 -0.184 0.000 0.867 173 T HN 0.708 nan 8.240 nan 0.000 0.454 174 S N 0.475 116.111 115.700 -0.108 0.000 2.496 174 S HA 0.356 4.824 4.470 -0.004 0.000 0.224 174 S C 0.948 175.573 174.600 0.041 0.000 0.996 174 S CA 0.104 58.279 58.200 -0.041 0.000 0.927 174 S CB -0.321 62.877 63.200 -0.004 0.000 0.774 174 S HN 0.512 nan 8.310 nan 0.000 0.524 175 A N 1.068 123.961 122.820 0.120 0.000 2.488 175 A HA 0.467 4.785 4.320 -0.004 0.000 0.249 175 A C 0.604 178.319 177.584 0.218 0.000 1.083 175 A CA -0.150 51.984 52.037 0.163 0.000 0.768 175 A CB 0.236 19.338 19.000 0.171 0.000 1.017 175 A HN 0.297 nan 8.150 nan 0.000 0.496 176 K N 0.632 121.098 120.400 0.110 0.000 2.374 176 K HA 0.234 4.552 4.320 -0.004 0.000 0.202 176 K C -0.532 176.078 176.600 0.017 0.000 1.040 176 K CA 0.202 56.534 56.287 0.075 0.000 1.085 176 K CB 0.598 33.130 32.500 0.053 0.000 0.873 176 K HN 0.725 nan 8.250 nan 0.000 0.539 177 D N -0.356 120.053 120.400 0.016 0.000 2.879 177 D HA 0.216 4.854 4.640 -0.004 0.000 0.236 177 D C 0.419 176.722 176.300 0.005 0.000 1.171 177 D CA -0.402 53.599 54.000 0.002 0.000 0.868 177 D CB 1.650 42.462 40.800 0.020 0.000 1.598 177 D HN -0.145 nan 8.370 nan 0.000 0.497 178 L N 2.154 123.371 121.223 -0.009 0.000 2.492 178 L HA 0.256 4.594 4.340 -0.004 0.000 0.223 178 L C 1.551 178.544 176.870 0.204 0.000 1.132 178 L CA 0.756 55.611 54.840 0.025 0.000 0.850 178 L CB -0.614 41.399 42.059 -0.076 0.000 0.966 178 L HN 0.737 nan 8.230 nan 0.000 0.454 179 G N 0.437 109.320 108.800 0.139 0.000 2.615 179 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.218 179 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.218 179 G C -0.267 174.733 174.900 0.167 0.000 1.339 179 G CA -0.389 44.804 45.100 0.155 0.000 0.884 179 G HN 0.215 nan 8.290 nan 0.000 0.559 180 N N 0.494 119.295 118.700 0.168 0.000 2.440 180 N HA 0.232 4.970 4.740 -0.004 0.000 0.265 180 N C 1.337 176.932 175.510 0.142 0.000 1.239 180 N CA 0.752 53.875 53.050 0.121 0.000 0.909 180 N CB 1.035 39.572 38.487 0.082 0.000 1.066 180 N HN 1.462 nan 8.380 nan 0.000 0.474 181 V N 1.511 121.486 119.914 0.101 0.000 3.276 181 V HA 0.365 4.482 4.120 -0.004 0.000 0.319 181 V C 1.753 177.854 176.094 0.011 0.000 1.427 181 V CA 0.263 62.620 62.300 0.094 0.000 1.102 181 V CB -0.353 31.553 31.823 0.139 0.000 1.020 181 V HN 0.540 nan 8.190 nan 0.000 0.456 182 A N 0.983 123.803 122.820 -0.001 0.000 1.917 182 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 182 A C 1.646 179.190 177.584 -0.068 0.000 1.182 182 A CA 2.415 54.435 52.037 -0.028 0.000 0.633 182 A CB -0.413 18.580 19.000 -0.012 0.000 0.819 182 A HN 0.570 nan 8.150 nan 0.000 0.448 183 D N -0.999 119.364 120.400 -0.060 0.000 2.462 183 D HA 0.457 5.095 4.640 -0.004 0.000 0.221 183 D C 0.296 176.503 176.300 -0.155 0.000 1.173 183 D CA 0.560 54.509 54.000 -0.085 0.000 0.831 183 D CB 0.274 41.094 40.800 0.033 0.000 1.001 183 D HN 0.432 nan 8.370 nan 0.000 0.499 184 A N 0.133 122.852 122.820 -0.167 0.000 2.279 184 A HA 0.479 4.797 4.320 -0.004 0.000 0.303 184 A C -0.888 176.554 177.584 -0.237 0.000 1.108 184 A CA -0.352 51.609 52.037 -0.127 0.000 0.830 184 A CB 0.489 19.510 19.000 0.035 0.000 1.106 184 A HN 0.067 nan 8.150 nan 0.000 0.493 185 Y N 1.873 122.161 120.300 -0.019 0.000 2.944 185 Y HA 0.306 4.857 4.550 0.002 0.000 0.335 185 Y C 1.127 177.123 175.900 0.160 0.000 1.075 185 Y CA -0.394 57.729 58.100 0.039 0.000 1.240 185 Y CB 0.877 39.330 38.460 -0.011 0.000 1.167 185 Y HN 0.320 nan 8.280 nan 0.000 0.555 186 V N 1.059 121.117 119.914 0.241 0.000 2.427 186 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 186 V C 2.101 178.332 176.094 0.228 0.000 1.051 186 V CA 2.127 64.611 62.300 0.306 0.000 1.048 186 V CB -0.240 31.681 31.823 0.164 0.000 0.666 186 V HN 0.660 nan 8.190 nan 0.000 0.456 187 N N 0.448 119.244 118.700 0.160 0.000 2.188 187 N HA -0.167 4.571 4.740 -0.004 0.000 0.184 187 N C 1.817 177.414 175.510 0.145 0.000 1.018 187 N CA 1.542 54.662 53.050 0.118 0.000 0.858 187 N CB -0.088 38.451 38.487 0.086 0.000 0.989 187 N HN 0.549 nan 8.380 nan 0.000 0.426 188 E N -1.371 118.944 120.200 0.191 0.000 2.285 188 E HA -0.142 4.206 4.350 -0.004 0.000 0.194 188 E C 1.171 177.883 176.600 0.187 0.000 0.997 188 E CA 0.065 56.553 56.400 0.146 0.000 0.845 188 E CB -0.168 29.605 29.700 0.121 0.000 0.782 188 E HN 0.492 nan 8.360 nan 0.000 0.491 189 W N 2.052 123.370 121.300 0.030 0.000 2.342 189 W HA -0.169 4.491 4.660 0.000 0.000 0.297 189 W C 2.030 178.541 176.519 -0.013 0.000 1.213 189 W CA 1.481 58.832 57.345 0.009 0.000 1.251 189 W CB -0.498 28.982 29.460 0.034 0.000 1.136 189 W HN -0.051 nan 8.180 nan 0.000 0.526 190 S N -0.206 115.614 115.700 0.201 0.000 2.370 190 S HA -0.200 4.268 4.470 -0.004 0.000 0.226 190 S C 1.765 176.411 174.600 0.077 0.000 1.033 190 S CA 2.247 60.490 58.200 0.072 0.000 1.011 190 S CB -0.832 62.376 63.200 0.013 0.000 0.852 190 S HN 0.244 nan 8.310 nan 0.000 0.457 191 T N 2.011 116.607 114.554 0.070 0.000 2.821 191 T HA -0.029 4.319 4.350 -0.004 0.000 0.267 191 T C 2.155 176.865 174.700 0.017 0.000 1.046 191 T CA 1.344 63.462 62.100 0.030 0.000 1.139 191 T CB -0.330 68.547 68.868 0.014 0.000 0.871 191 T HN 0.335 nan 8.240 nan 0.000 0.454 192 S N 1.148 116.862 115.700 0.024 0.000 2.368 192 S HA -0.002 4.466 4.470 -0.004 0.000 0.225 192 S C 2.032 176.646 174.600 0.024 0.000 1.030 192 S CA 0.662 58.833 58.200 -0.048 0.000 0.999 192 S CB -0.294 62.838 63.200 -0.114 0.000 0.844 192 S HN 0.325 nan 8.310 nan 0.000 0.459 193 I N 1.955 122.600 120.570 0.125 0.000 2.226 193 I HA -0.151 4.016 4.170 -0.004 0.000 0.245 193 I C 2.303 178.466 176.117 0.076 0.000 1.100 193 I CA 1.411 62.788 61.300 0.128 0.000 1.374 193 I CB -1.236 36.851 38.000 0.146 0.000 1.057 193 I HN 0.397 nan 8.210 nan 0.000 0.413 194 E N 0.700 120.930 120.200 0.049 0.000 2.110 194 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 194 E C 1.873 178.483 176.600 0.017 0.000 0.988 194 E CA 1.291 57.706 56.400 0.024 0.000 0.804 194 E CB -0.204 29.503 29.700 0.011 0.000 0.745 194 E HN 0.609 nan 8.360 nan 0.000 0.458 195 N N -0.034 118.683 118.700 0.028 0.000 2.166 195 N HA -0.137 4.600 4.740 -0.004 0.000 0.186 195 N C 1.806 177.373 175.510 0.094 0.000 1.019 195 N CA 0.932 54.015 53.050 0.056 0.000 0.856 195 N CB 0.129 38.656 38.487 0.066 0.000 0.993 195 N HN -0.049 nan 8.380 nan 0.000 0.426 196 V N 1.495 121.494 119.914 0.142 0.000 2.307 196 V HA -0.165 3.953 4.120 -0.004 0.000 0.245 196 V C 2.199 178.319 176.094 0.043 0.000 1.045 196 V CA 1.296 63.706 62.300 0.184 0.000 1.024 196 V CB -0.532 31.447 31.823 0.260 0.000 0.651 196 V HN 0.279 nan 8.190 nan 0.000 0.449 197 L N -0.423 120.827 121.223 0.045 0.000 2.079 197 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 197 L C 2.587 179.418 176.870 -0.064 0.000 1.081 197 L CA 1.806 56.654 54.840 0.013 0.000 0.752 197 L CB -0.529 41.544 42.059 0.023 0.000 0.896 197 L HN 0.295 nan 8.230 nan 0.000 0.433 198 K N -0.616 119.725 120.400 -0.098 0.000 2.057 198 K HA -0.185 4.132 4.320 -0.004 0.000 0.206 198 K C 2.276 178.711 176.600 -0.276 0.000 1.050 198 K CA 1.194 57.396 56.287 -0.143 0.000 0.935 198 K CB -0.121 32.310 32.500 -0.114 0.000 0.715 198 K HN 0.150 nan 8.250 nan 0.000 0.439 199 R N 0.024 120.237 120.500 -0.478 0.000 2.090 199 R HA -0.061 4.276 4.340 -0.004 0.000 0.228 199 R C -0.066 175.689 176.300 -0.909 0.000 1.110 199 R CA 1.037 56.626 56.100 -0.851 0.000 0.973 199 R CB 0.223 29.636 30.300 -1.479 0.000 0.869 199 R HN 0.060 nan 8.270 nan 0.000 0.440 200 Y N 0.429 120.461 120.300 -0.446 0.000 2.593 200 Y HA 0.340 4.887 4.550 -0.005 0.000 0.331 200 Y C 0.603 176.354 175.900 -0.248 0.000 0.986 200 Y CA -0.994 56.748 58.100 -0.597 0.000 1.262 200 Y CB 1.225 39.133 38.460 -0.919 0.000 1.098 200 Y HN -0.160 nan 8.280 nan 0.000 0.506 201 R N 1.305 121.798 120.500 -0.013 0.000 2.080 201 R HA 0.081 4.419 4.340 -0.004 0.000 0.222 201 R C -0.468 175.885 176.300 0.087 0.000 1.107 201 R CA 0.398 56.513 56.100 0.024 0.000 0.980 201 R CB -0.152 30.149 30.300 0.002 0.000 0.879 201 R HN 0.607 nan 8.270 nan 0.000 0.439 202 N N 0.017 118.813 118.700 0.160 0.000 2.442 202 N HA 0.410 5.148 4.740 -0.004 0.000 0.274 202 N C -1.161 174.517 175.510 0.280 0.000 1.002 202 N CA -0.240 52.908 53.050 0.163 0.000 0.910 202 N CB 2.298 40.868 38.487 0.137 0.000 1.244 202 N HN -0.099 nan 8.380 nan 0.000 0.492 203 I N 1.680 122.390 120.570 0.235 0.000 2.436 203 I HA 0.299 4.467 4.170 -0.004 0.000 0.289 203 I C 0.397 176.604 176.117 0.150 0.000 1.010 203 I CA -0.717 60.757 61.300 0.289 0.000 1.098 203 I CB 1.838 40.011 38.000 0.288 0.000 1.266 203 I HN 0.520 nan 8.210 nan 0.000 0.434 204 N N 3.922 122.678 118.700 0.093 0.000 2.290 204 N HA 0.159 4.897 4.740 -0.004 0.000 0.179 204 N C 0.157 175.683 175.510 0.026 0.000 1.016 204 N CA 0.484 53.558 53.050 0.039 0.000 0.871 204 N CB 0.512 39.001 38.487 0.003 0.000 0.987 204 N HN 0.691 nan 8.380 nan 0.000 0.431 205 A N 0.032 122.870 122.820 0.029 0.000 2.547 205 A HA 0.608 4.926 4.320 -0.004 0.000 0.297 205 A C -1.264 176.350 177.584 0.050 0.000 1.056 205 A CA -0.504 51.545 52.037 0.020 0.000 0.688 205 A CB 1.588 20.574 19.000 -0.023 0.000 1.282 205 A HN -0.139 nan 8.150 nan 0.000 0.400 206 V N 2.201 122.148 119.914 0.054 0.000 2.448 206 V HA 0.459 4.577 4.120 -0.004 0.000 0.295 206 V C -0.361 175.758 176.094 0.041 0.000 1.025 206 V CA -0.595 61.746 62.300 0.068 0.000 0.859 206 V CB 1.640 33.516 31.823 0.089 0.000 0.988 206 V HN 0.689 nan 8.190 nan 0.000 0.431 207 V N 8.038 127.969 119.914 0.028 0.000 2.364 207 V HA 0.367 4.485 4.120 -0.004 0.000 0.272 207 V C -1.863 174.237 176.094 0.011 0.000 1.036 207 V CA -1.523 60.779 62.300 0.004 0.000 0.880 207 V CB 1.444 33.251 31.823 -0.026 0.000 0.991 207 V HN 0.722 nan 8.190 nan 0.000 0.460 208 P HA 0.200 nan 4.420 nan 0.000 0.276 208 P C 0.992 178.273 177.300 -0.031 0.000 1.261 208 P CA -0.168 62.953 63.100 0.034 0.000 0.800 208 P CB 1.333 33.079 31.700 0.076 0.000 1.066 209 G N -0.364 108.409 108.800 -0.045 0.000 2.432 209 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.219 209 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.219 209 G C 0.440 175.018 174.900 -0.537 0.000 1.135 209 G CA 0.703 45.653 45.100 -0.250 0.000 0.767 209 G HN 0.649 nan 8.290 nan 0.000 0.550 210 H N -1.463 117.624 119.070 0.030 0.000 3.038 210 H HA 0.492 5.046 4.556 -0.004 0.000 0.362 210 H C 0.443 175.810 175.328 0.065 0.000 1.167 210 H CA -0.286 55.800 56.048 0.064 0.000 1.197 210 H CB 1.553 31.379 29.762 0.107 0.000 1.840 210 H HN 0.540 nan 8.280 nan 0.000 0.540 211 G N 1.700 110.604 108.800 0.175 0.000 2.526 211 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.250 211 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.250 211 G C -0.872 174.071 174.900 0.073 0.000 1.289 211 G CA -0.904 44.267 45.100 0.120 0.000 0.947 211 G HN 0.481 nan 8.290 nan 0.000 0.517 212 E N -0.334 119.899 120.200 0.055 0.000 2.338 212 E HA 0.424 4.771 4.350 -0.004 0.000 0.272 212 E C 0.983 177.599 176.600 0.027 0.000 1.029 212 E CA -0.350 56.071 56.400 0.035 0.000 0.872 212 E CB 1.425 31.138 29.700 0.022 0.000 1.015 212 E HN 0.599 nan 8.360 nan 0.000 0.417 213 V N 2.603 122.526 119.914 0.015 0.000 2.763 213 V HA 0.284 4.402 4.120 -0.004 0.000 0.306 213 V C 1.071 177.171 176.094 0.010 0.000 1.059 213 V CA 1.056 63.361 62.300 0.009 0.000 1.138 213 V CB 0.940 32.758 31.823 -0.007 0.000 0.940 213 V HN 0.826 nan 8.190 nan 0.000 0.489 214 G N 3.227 112.038 108.800 0.019 0.000 3.214 214 G HA2 0.686 4.644 3.960 -0.004 0.000 0.188 214 G HA3 0.686 4.644 3.960 -0.004 0.000 0.188 214 G C -1.121 173.797 174.900 0.029 0.000 1.126 214 G CA 0.175 45.287 45.100 0.020 0.000 0.796 214 G HN 0.734 nan 8.290 nan 0.000 0.631 215 D N -1.589 118.835 120.400 0.040 0.000 2.898 215 D HA 0.254 4.892 4.640 -0.004 0.000 0.266 215 D C 1.179 177.523 176.300 0.073 0.000 1.173 215 D CA -0.644 53.389 54.000 0.056 0.000 1.078 215 D CB 0.650 41.477 40.800 0.046 0.000 1.326 215 D HN 0.377 nan 8.370 nan 0.000 0.622 216 K N -0.448 120.002 120.400 0.082 0.000 2.218 216 K HA -0.115 4.203 4.320 -0.004 0.000 0.205 216 K C 1.856 178.502 176.600 0.078 0.000 1.046 216 K CA 1.558 57.898 56.287 0.088 0.000 0.933 216 K CB -0.890 31.661 32.500 0.084 0.000 0.728 216 K HN 0.526 nan 8.250 nan 0.000 0.454 217 G N 1.460 110.299 108.800 0.064 0.000 2.485 217 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.221 217 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.221 217 G C 1.432 176.389 174.900 0.095 0.000 1.115 217 G CA 0.624 45.763 45.100 0.065 0.000 0.751 217 G HN 0.234 nan 8.290 nan 0.000 0.567 218 L N -0.309 120.971 121.223 0.095 0.000 2.083 218 L HA -0.028 4.310 4.340 -0.004 0.000 0.209 218 L C 2.878 179.829 176.870 0.136 0.000 1.083 218 L CA 0.599 55.517 54.840 0.131 0.000 0.752 218 L CB -0.446 41.679 42.059 0.110 0.000 0.899 218 L HN 0.226 nan 8.230 nan 0.000 0.433 219 L N -0.536 120.753 121.223 0.109 0.000 2.056 219 L HA -0.207 4.131 4.340 -0.004 0.000 0.207 219 L C 2.538 179.447 176.870 0.065 0.000 1.078 219 L CA 1.089 55.986 54.840 0.095 0.000 0.749 219 L CB -0.436 41.682 42.059 0.098 0.000 0.901 219 L HN 0.246 nan 8.230 nan 0.000 0.433 220 L N -0.890 120.376 121.223 0.071 0.000 2.046 220 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 220 L C 2.714 179.617 176.870 0.056 0.000 1.077 220 L CA 1.249 56.120 54.840 0.052 0.000 0.747 220 L CB -0.699 41.394 42.059 0.057 0.000 0.896 220 L HN 0.333 nan 8.230 nan 0.000 0.432 221 H N -0.156 118.913 119.070 -0.002 0.000 2.389 221 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 221 H C 2.137 177.440 175.328 -0.041 0.000 1.081 221 H CA 2.053 58.092 56.048 -0.015 0.000 1.345 221 H CB -0.101 29.659 29.762 -0.003 0.000 1.393 221 H HN 0.100 nan 8.280 nan 0.000 0.520 222 T N 1.140 115.598 114.554 -0.161 0.000 2.708 222 T HA -0.122 4.226 4.350 -0.004 0.000 0.266 222 T C 2.292 176.819 174.700 -0.289 0.000 1.037 222 T CA 1.322 63.268 62.100 -0.257 0.000 1.146 222 T CB -0.394 68.427 68.868 -0.080 0.000 0.865 222 T HN 0.247 nan 8.240 nan 0.000 0.435 223 L N 0.897 122.023 121.223 -0.162 0.000 2.043 223 L HA -0.189 4.148 4.340 -0.004 0.000 0.212 223 L C 2.601 179.373 176.870 -0.163 0.000 1.075 223 L CA 1.562 56.318 54.840 -0.140 0.000 0.752 223 L CB -0.517 41.505 42.059 -0.060 0.000 0.891 223 L HN 0.252 nan 8.230 nan 0.000 0.432 224 D N -0.030 120.273 120.400 -0.162 0.000 2.144 224 D HA -0.163 4.475 4.640 -0.004 0.000 0.199 224 D C 2.300 178.480 176.300 -0.201 0.000 0.984 224 D CA 1.073 54.989 54.000 -0.141 0.000 0.834 224 D CB 0.017 40.763 40.800 -0.090 0.000 0.955 224 D HN 0.216 nan 8.370 nan 0.000 0.465 225 L N -0.282 120.742 121.223 -0.330 0.000 2.093 225 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 225 L C 2.374 179.080 176.870 -0.273 0.000 1.085 225 L CA 0.578 55.228 54.840 -0.318 0.000 0.755 225 L CB -0.269 41.541 42.059 -0.416 0.000 0.904 225 L HN 0.115 nan 8.230 nan 0.000 0.435 226 L N -0.838 120.199 121.223 -0.310 0.000 2.478 226 L HA -0.031 4.306 4.340 -0.004 0.000 0.223 226 L C 1.400 178.175 176.870 -0.158 0.000 1.140 226 L CA 0.299 54.971 54.840 -0.281 0.000 0.842 226 L CB -0.262 41.592 42.059 -0.342 0.000 0.953 226 L HN 0.145 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.322 120.400 -0.130 0.000 2.780 227 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 227 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 227 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543