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 2x7f_1_C DATA FIRST_RESID 14 DATA SEQUENCE DLSALRDPAG IFELVELVGN GTYGQVYKGR HVKTGQLAAI KVMDVTGDEE DATA SEQUENCE EEIKQEINML KKYSHHRNIA TYYGAFIKKN PPGMDDQLWL VMEFCGAGSV DATA SEQUENCE TDLIKNTKGN TLKEEWIAYI CREILRGLSH LHQHKVIHRD IKGQNVLLTE DATA SEQUENCE NAEVKLVDFG VSAXXXXXXX XXXXXXXTPY WMAPEVIACD EXPDATYDFK DATA SEQUENCE SDLWSLGITA IEMAEGAPPL CDMHPMRALF LIPRNPAPRL KSKKWSKKFQ DATA SEQUENCE SFIESCLVKN HSQRPATEQL MKHPFIRDQP NERQVRIQLK DHIDRTKKKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.293 176.300 -0.012 0.000 2.045 14 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 14 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 15 L N 0.618 121.837 121.223 -0.007 0.000 2.343 15 L HA 0.847 5.186 4.340 -0.001 0.000 0.278 15 L C 1.506 178.377 176.870 0.001 0.000 0.996 15 L CA -0.161 54.677 54.840 -0.003 0.000 0.831 15 L CB 0.966 43.023 42.059 -0.003 0.000 1.232 15 L HN 0.773 nan 8.230 nan 0.000 0.413 16 S N 2.136 117.839 115.700 0.006 0.000 2.641 16 S HA 0.132 4.601 4.470 -0.001 0.000 0.239 16 S C 1.397 176.002 174.600 0.010 0.000 0.972 16 S CA 1.072 59.279 58.200 0.012 0.000 0.954 16 S CB -0.293 62.918 63.200 0.019 0.000 0.767 16 S HN 1.416 nan 8.310 nan 0.000 0.539 17 A N 1.542 124.365 122.820 0.004 0.000 3.078 17 A HA 0.524 4.844 4.320 -0.001 0.000 0.279 17 A C 0.166 177.749 177.584 -0.002 0.000 1.594 17 A CA -0.385 51.654 52.037 0.003 0.000 1.301 17 A CB -0.334 18.667 19.000 0.002 0.000 1.162 17 A HN 0.391 nan 8.150 nan 0.000 0.585 18 L N 0.294 121.515 121.223 -0.004 0.000 2.416 18 L HA 0.702 5.042 4.340 -0.001 0.000 0.263 18 L C 1.235 178.111 176.870 0.009 0.000 1.065 18 L CA -0.896 53.931 54.840 -0.021 0.000 0.798 18 L CB 0.487 42.519 42.059 -0.044 0.000 1.267 18 L HN 0.583 nan 8.230 nan 0.000 0.467 19 R N 0.221 120.738 120.500 0.029 0.000 2.560 19 R HA 0.191 4.531 4.340 -0.001 0.000 0.270 19 R C -0.419 176.003 176.300 0.202 0.000 1.074 19 R CA -0.542 55.632 56.100 0.123 0.000 1.140 19 R CB 0.101 30.515 30.300 0.190 0.000 1.073 19 R HN 0.749 nan 8.270 nan 0.000 0.527 20 D N 1.871 122.322 120.400 0.086 0.000 2.304 20 D HA 0.121 4.761 4.640 -0.001 0.000 0.250 20 D C -1.391 174.824 176.300 -0.143 0.000 1.107 20 D CA -1.575 52.393 54.000 -0.053 0.000 0.885 20 D CB 1.752 42.495 40.800 -0.095 0.000 1.192 20 D HN 0.344 nan 8.370 nan 0.000 0.436 21 P HA 0.017 nan 4.420 nan 0.000 0.233 21 P C 0.139 177.150 177.300 -0.481 0.000 1.167 21 P CA 0.068 62.696 63.100 -0.788 0.000 0.770 21 P CB 0.029 30.950 31.700 -1.298 0.000 0.837 22 A N 0.724 123.337 122.820 -0.346 0.000 2.573 22 A HA 0.320 4.639 4.320 -0.001 0.000 0.250 22 A C 1.647 179.127 177.584 -0.173 0.000 1.049 22 A CA 0.908 52.817 52.037 -0.213 0.000 0.767 22 A CB -1.411 17.495 19.000 -0.157 0.000 0.965 22 A HN 0.411 nan 8.150 nan 0.000 0.514 23 G N 1.643 110.348 108.800 -0.158 0.000 2.234 23 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 23 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 23 G C 0.720 175.479 174.900 -0.235 0.000 0.987 23 G CA 0.828 45.831 45.100 -0.162 0.000 0.625 23 G HN 0.775 nan 8.290 nan 0.000 0.532 24 I N -1.319 119.083 120.570 -0.281 0.000 2.681 24 I HA 0.444 4.614 4.170 -0.001 0.000 0.247 24 I C 0.688 176.440 176.117 -0.608 0.000 1.091 24 I CA 0.455 61.502 61.300 -0.422 0.000 1.442 24 I CB 0.118 37.953 38.000 -0.275 0.000 1.219 24 I HN 0.064 nan 8.210 nan 0.000 0.451 25 F N 0.766 120.566 119.950 -0.249 0.000 2.540 25 F HA 0.628 5.155 4.527 -0.000 0.000 0.317 25 F C 0.285 176.132 175.800 0.080 0.000 1.104 25 F CA -0.588 57.378 58.000 -0.057 0.000 0.913 25 F CB 1.569 40.583 39.000 0.023 0.000 1.170 25 F HN -0.126 nan 8.300 nan 0.000 0.450 26 E N 3.846 124.198 120.200 0.254 0.000 2.222 26 E HA 0.704 5.054 4.350 -0.001 0.000 0.267 26 E C -1.197 175.453 176.600 0.084 0.000 0.884 26 E CA -0.908 55.594 56.400 0.169 0.000 0.764 26 E CB 1.774 31.502 29.700 0.048 0.000 1.169 26 E HN 0.697 nan 8.360 nan 0.000 0.413 27 L N 2.374 123.581 121.223 -0.027 0.000 2.380 27 L HA 0.358 4.698 4.340 -0.001 0.000 0.273 27 L C 0.863 177.692 176.870 -0.068 0.000 1.138 27 L CA -0.426 54.303 54.840 -0.185 0.000 0.832 27 L CB 1.127 42.897 42.059 -0.481 0.000 1.124 27 L HN 0.605 nan 8.230 nan 0.000 0.454 28 V N 1.602 121.499 119.914 -0.029 0.000 2.735 28 V HA 0.187 4.306 4.120 -0.001 0.000 0.234 28 V C 0.272 176.393 176.094 0.045 0.000 1.121 28 V CA 0.591 62.889 62.300 -0.003 0.000 1.160 28 V CB 0.376 32.180 31.823 -0.032 0.000 0.908 28 V HN 0.796 nan 8.190 nan 0.000 0.495 29 E N -0.856 119.395 120.200 0.085 0.000 2.390 29 E HA 0.642 4.992 4.350 -0.001 0.000 0.277 29 E C -1.074 175.597 176.600 0.119 0.000 0.939 29 E CA -0.382 56.081 56.400 0.104 0.000 0.769 29 E CB 2.145 31.876 29.700 0.051 0.000 1.251 29 E HN 0.233 nan 8.360 nan 0.000 0.450 30 L N 1.619 122.845 121.223 0.005 0.000 2.331 30 L HA 0.479 4.818 4.340 -0.001 0.000 0.278 30 L C 0.949 177.739 176.870 -0.133 0.000 1.106 30 L CA 0.040 54.703 54.840 -0.296 0.000 0.824 30 L CB 0.036 41.845 42.059 -0.416 0.000 1.142 30 L HN 0.640 nan 8.230 nan 0.000 0.443 31 V N 0.564 120.407 119.914 -0.118 0.000 3.219 31 V HA 0.632 4.751 4.120 -0.001 0.000 0.240 31 V C 0.826 176.920 176.094 -0.000 0.000 1.222 31 V CA 0.526 62.824 62.300 -0.004 0.000 1.181 31 V CB 0.015 31.904 31.823 0.110 0.000 0.941 31 V HN 1.367 nan 8.190 nan 0.000 0.471 32 G N 2.063 110.853 108.800 -0.017 0.000 2.448 32 G HA2 0.637 4.597 3.960 -0.001 0.000 0.324 32 G HA3 0.637 4.597 3.960 -0.001 0.000 0.324 32 G C -1.176 173.791 174.900 0.110 0.000 1.203 32 G CA -0.305 44.872 45.100 0.128 0.000 0.954 32 G HN 0.632 nan 8.290 nan 0.000 0.480 33 N N 0.734 119.514 118.700 0.133 0.000 2.946 33 N HA 0.393 5.133 4.740 -0.001 0.000 0.213 33 N C -0.003 175.432 175.510 -0.126 0.000 1.440 33 N CA -0.278 52.772 53.050 0.000 0.000 0.745 33 N CB 0.912 39.379 38.487 -0.033 0.000 1.471 33 N HN 0.811 nan 8.380 nan 0.000 0.569 34 G N -0.598 107.988 108.800 -0.356 0.000 3.247 34 G HA2 0.616 4.576 3.960 -0.001 0.000 0.226 34 G HA3 0.616 4.576 3.960 -0.001 0.000 0.226 34 G C 0.789 175.379 174.900 -0.517 0.000 1.220 34 G CA 0.015 44.749 45.100 -0.610 0.000 0.875 34 G HN 0.279 nan 8.290 nan 0.000 0.606 35 T N -0.835 113.395 114.554 -0.540 0.000 2.929 35 T HA 0.002 4.352 4.350 -0.001 0.000 0.271 35 T C 1.869 176.478 174.700 -0.151 0.000 1.085 35 T CA 2.226 64.165 62.100 -0.269 0.000 1.125 35 T CB -0.648 68.101 68.868 -0.198 0.000 0.874 35 T HN 0.559 nan 8.240 nan 0.000 0.494 36 Y N 0.416 120.701 120.300 -0.024 0.000 2.561 36 Y HA 0.426 4.976 4.550 -0.000 0.000 0.291 36 Y C 1.317 177.215 175.900 -0.003 0.000 1.141 36 Y CA -0.812 57.281 58.100 -0.011 0.000 1.303 36 Y CB -0.942 37.511 38.460 -0.013 0.000 1.015 36 Y HN 0.469 nan 8.280 nan 0.000 0.547 37 G N -0.009 108.890 108.800 0.165 0.000 2.451 37 G HA2 0.117 4.077 3.960 -0.001 0.000 0.208 37 G HA3 0.117 4.077 3.960 -0.001 0.000 0.208 37 G C -0.649 174.334 174.900 0.139 0.000 1.248 37 G CA -0.281 44.892 45.100 0.121 0.000 0.989 37 G HN 0.743 nan 8.290 nan 0.000 0.559 38 Q N -0.761 119.084 119.800 0.075 0.000 2.406 38 Q HA 0.673 5.013 4.340 -0.001 0.000 0.242 38 Q C 0.041 176.007 176.000 -0.056 0.000 1.036 38 Q CA 0.066 55.856 55.803 -0.020 0.000 0.904 38 Q CB 1.119 29.854 28.738 -0.006 0.000 1.244 38 Q HN 1.865 nan 8.270 nan 0.000 0.478 39 V N 2.859 122.699 119.914 -0.123 0.000 2.435 39 V HA 0.617 4.737 4.120 -0.001 0.000 0.290 39 V C -0.856 175.075 176.094 -0.271 0.000 1.030 39 V CA -0.815 61.416 62.300 -0.115 0.000 0.881 39 V CB 0.812 32.570 31.823 -0.108 0.000 0.983 39 V HN 0.874 nan 8.190 nan 0.000 0.445 40 Y N 2.159 122.400 120.300 -0.099 0.000 2.549 40 Y HA 0.477 5.026 4.550 -0.001 0.000 0.339 40 Y C 0.343 176.181 175.900 -0.104 0.000 1.053 40 Y CA -0.937 57.094 58.100 -0.114 0.000 1.105 40 Y CB 1.673 40.002 38.460 -0.219 0.000 1.258 40 Y HN 0.477 nan 8.280 nan 0.000 0.478 41 K N 1.564 121.991 120.400 0.044 0.000 2.284 41 K HA 0.529 4.849 4.320 -0.001 0.000 0.287 41 K C -0.158 176.346 176.600 -0.159 0.000 1.081 41 K CA -0.195 55.977 56.287 -0.192 0.000 0.910 41 K CB 0.147 32.504 32.500 -0.238 0.000 1.088 41 K HN 0.903 nan 8.250 nan 0.000 0.478 42 G N 3.127 111.821 108.800 -0.177 0.000 2.509 42 G HA2 0.446 4.406 3.960 -0.001 0.000 0.328 42 G HA3 0.446 4.406 3.960 -0.001 0.000 0.328 42 G C -1.309 173.601 174.900 0.017 0.000 1.194 42 G CA -0.783 44.287 45.100 -0.050 0.000 0.967 42 G HN 0.640 nan 8.290 nan 0.000 0.488 43 R N -0.508 120.077 120.500 0.142 0.000 2.574 43 R HA 0.243 4.583 4.340 -0.001 0.000 0.288 43 R C -1.120 175.266 176.300 0.144 0.000 1.004 43 R CA -0.748 55.425 56.100 0.122 0.000 0.895 43 R CB 1.369 31.679 30.300 0.016 0.000 1.191 43 R HN 0.731 nan 8.270 nan 0.000 0.444 44 H N 4.898 123.928 119.070 -0.066 0.000 2.878 44 H HA 0.055 4.611 4.556 -0.001 0.000 0.290 44 H C 0.861 176.012 175.328 -0.295 0.000 1.065 44 H CA 0.083 55.835 56.048 -0.493 0.000 1.477 44 H CB 1.175 30.666 29.762 -0.452 0.000 1.484 44 H HN 0.451 nan 8.280 nan 0.000 0.504 45 V N 5.599 125.130 119.914 -0.638 0.000 2.231 45 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 45 V C 2.921 178.817 176.094 -0.330 0.000 1.054 45 V CA 2.945 65.006 62.300 -0.397 0.000 1.015 45 V CB -1.077 30.541 31.823 -0.342 0.000 0.638 45 V HN 0.854 nan 8.190 nan 0.000 0.444 46 K N 0.283 120.410 120.400 -0.456 0.000 2.097 46 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 46 K C 2.140 178.712 176.600 -0.048 0.000 1.050 46 K CA 2.235 58.399 56.287 -0.205 0.000 0.938 46 K CB -1.342 31.062 32.500 -0.161 0.000 0.718 46 K HN 0.784 nan 8.250 nan 0.000 0.442 47 T N -5.168 109.445 114.554 0.098 0.000 3.040 47 T HA 0.356 4.706 4.350 -0.001 0.000 0.252 47 T C 1.857 176.586 174.700 0.048 0.000 1.064 47 T CA 1.218 63.381 62.100 0.106 0.000 1.110 47 T CB 0.296 69.244 68.868 0.133 0.000 0.921 47 T HN 1.412 nan 8.240 nan 0.000 0.480 48 G N 1.359 110.180 108.800 0.035 0.000 2.159 48 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.256 48 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.256 48 G C -0.065 174.857 174.900 0.037 0.000 0.977 48 G CA -0.054 45.054 45.100 0.013 0.000 0.652 48 G HN 0.632 nan 8.290 nan 0.000 0.531 49 Q N -0.019 119.821 119.800 0.066 0.000 2.314 49 Q HA 0.542 4.881 4.340 -0.001 0.000 0.258 49 Q C 1.049 177.115 176.000 0.110 0.000 0.954 49 Q CA -0.058 55.787 55.803 0.069 0.000 0.890 49 Q CB 1.087 29.842 28.738 0.028 0.000 1.210 49 Q HN 0.531 nan 8.270 nan 0.000 0.410 50 L N 1.061 122.337 121.223 0.090 0.000 2.395 50 L HA 0.641 4.981 4.340 -0.001 0.000 0.269 50 L C 0.144 177.104 176.870 0.149 0.000 1.133 50 L CA -0.496 54.355 54.840 0.018 0.000 0.812 50 L CB 0.911 42.873 42.059 -0.162 0.000 1.125 50 L HN 0.644 nan 8.230 nan 0.000 0.452 51 A N 1.640 124.503 122.820 0.071 0.000 2.587 51 A HA 0.834 5.154 4.320 -0.001 0.000 0.293 51 A C -1.097 176.512 177.584 0.043 0.000 1.087 51 A CA -0.523 51.634 52.037 0.199 0.000 0.692 51 A CB 1.593 20.770 19.000 0.294 0.000 1.291 51 A HN 0.715 nan 8.150 nan 0.000 0.407 52 A N 1.145 124.047 122.820 0.137 0.000 2.274 52 A HA 0.692 5.012 4.320 -0.001 0.000 0.309 52 A C -0.534 177.036 177.584 -0.023 0.000 1.226 52 A CA -0.223 51.887 52.037 0.121 0.000 0.853 52 A CB -0.231 18.864 19.000 0.159 0.000 1.146 52 A HN 0.696 nan 8.150 nan 0.000 0.518 53 I N 2.521 123.059 120.570 -0.053 0.000 2.382 53 I HA 0.403 4.573 4.170 -0.001 0.000 0.286 53 I C 0.689 176.767 176.117 -0.065 0.000 1.002 53 I CA -0.481 60.747 61.300 -0.121 0.000 1.135 53 I CB 1.620 39.442 38.000 -0.297 0.000 1.288 53 I HN 0.681 nan 8.210 nan 0.000 0.448 54 K N 6.082 126.465 120.400 -0.029 0.000 2.262 54 K HA 0.602 4.922 4.320 -0.001 0.000 0.282 54 K C -0.671 175.943 176.600 0.023 0.000 1.066 54 K CA -0.385 55.914 56.287 0.019 0.000 0.901 54 K CB 1.005 33.527 32.500 0.037 0.000 1.089 54 K HN 0.444 nan 8.250 nan 0.000 0.476 55 V N 3.417 123.355 119.914 0.040 0.000 2.350 55 V HA 0.573 4.692 4.120 -0.001 0.000 0.276 55 V C 0.063 176.228 176.094 0.120 0.000 1.028 55 V CA -0.690 61.624 62.300 0.024 0.000 0.860 55 V CB 0.732 32.490 31.823 -0.107 0.000 0.990 55 V HN 0.898 nan 8.190 nan 0.000 0.453 56 M N 1.587 121.277 119.600 0.150 0.000 2.395 56 M HA 0.672 5.151 4.480 -0.001 0.000 0.307 56 M C -0.991 175.392 176.300 0.138 0.000 1.091 56 M CA -1.404 53.975 55.300 0.132 0.000 0.919 56 M CB 1.228 33.897 32.600 0.116 0.000 1.662 56 M HN 0.523 nan 8.290 nan 0.000 0.440 57 D N 2.283 122.750 120.400 0.112 0.000 2.358 57 D HA 0.469 5.109 4.640 -0.001 0.000 0.258 57 D C 0.470 176.822 176.300 0.086 0.000 1.223 57 D CA 0.359 54.419 54.000 0.099 0.000 0.886 57 D CB 1.258 42.106 40.800 0.081 0.000 1.120 57 D HN 1.048 nan 8.370 nan 0.000 0.482 58 V N 3.122 123.088 119.914 0.086 0.000 2.326 58 V HA 0.165 4.284 4.120 -0.001 0.000 0.249 58 V C 0.962 177.089 176.094 0.055 0.000 1.114 58 V CA -0.083 62.260 62.300 0.071 0.000 1.028 58 V CB -0.361 31.506 31.823 0.073 0.000 1.170 58 V HN 0.387 nan 8.190 nan 0.000 0.494 59 T N 3.814 118.398 114.554 0.050 0.000 2.882 59 T HA 0.436 4.786 4.350 -0.001 0.000 0.287 59 T C 1.604 176.325 174.700 0.035 0.000 1.014 59 T CA 0.393 62.517 62.100 0.041 0.000 1.049 59 T CB 1.625 70.516 68.868 0.039 0.000 1.001 59 T HN 0.820 nan 8.240 nan 0.000 0.525 60 G N 0.233 109.050 108.800 0.029 0.000 2.418 60 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 60 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 60 G C 1.381 176.296 174.900 0.024 0.000 1.158 60 G CA 1.254 46.369 45.100 0.025 0.000 0.771 60 G HN 0.881 nan 8.290 nan 0.000 0.545 61 D N 0.068 120.483 120.400 0.024 0.000 2.149 61 D HA 0.194 4.834 4.640 -0.001 0.000 0.206 61 D C 2.316 178.631 176.300 0.025 0.000 0.967 61 D CA 1.624 55.638 54.000 0.022 0.000 0.848 61 D CB -0.865 39.947 40.800 0.020 0.000 0.998 61 D HN 0.507 nan 8.370 nan 0.000 0.474 62 E N -0.093 120.125 120.200 0.030 0.000 2.463 62 E HA 0.082 4.432 4.350 -0.001 0.000 0.201 62 E C 2.050 178.672 176.600 0.037 0.000 1.045 62 E CA 1.753 58.173 56.400 0.035 0.000 0.872 62 E CB -1.532 28.192 29.700 0.040 0.000 0.797 62 E HN 0.847 nan 8.360 nan 0.000 0.538 63 E N -0.027 120.193 120.200 0.034 0.000 2.058 63 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 63 E C 2.299 178.916 176.600 0.028 0.000 0.997 63 E CA 2.356 58.776 56.400 0.033 0.000 0.801 63 E CB -1.324 28.393 29.700 0.028 0.000 0.746 63 E HN 0.912 nan 8.360 nan 0.000 0.450 64 E N 0.086 120.301 120.200 0.024 0.000 2.058 64 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 64 E C 2.300 178.914 176.600 0.023 0.000 0.997 64 E CA 2.761 59.173 56.400 0.021 0.000 0.801 64 E CB -1.356 28.355 29.700 0.019 0.000 0.746 64 E HN 0.902 nan 8.360 nan 0.000 0.450 65 E N -0.181 120.036 120.200 0.028 0.000 2.106 65 E HA 0.117 4.467 4.350 -0.001 0.000 0.192 65 E C 2.446 179.068 176.600 0.037 0.000 0.984 65 E CA 2.434 58.853 56.400 0.032 0.000 0.806 65 E CB -1.300 28.421 29.700 0.034 0.000 0.750 65 E HN 1.214 nan 8.360 nan 0.000 0.458 66 I N 1.320 121.914 120.570 0.040 0.000 2.252 66 I HA 0.148 4.317 4.170 -0.001 0.000 0.245 66 I C 2.956 179.091 176.117 0.031 0.000 1.102 66 I CA 2.875 64.202 61.300 0.046 0.000 1.385 66 I CB -1.829 36.205 38.000 0.058 0.000 1.064 66 I HN 0.653 nan 8.210 nan 0.000 0.414 67 K N 0.349 120.762 120.400 0.021 0.000 2.097 67 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 67 K C 2.341 178.935 176.600 -0.011 0.000 1.049 67 K CA 2.402 58.691 56.287 0.004 0.000 0.933 67 K CB -1.653 30.851 32.500 0.006 0.000 0.717 67 K HN 1.109 nan 8.250 nan 0.000 0.442 68 Q N 0.601 120.404 119.800 0.004 0.000 2.119 68 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 68 Q C 2.051 178.052 176.000 0.002 0.000 0.972 68 Q CA 1.945 57.752 55.803 0.007 0.000 0.847 68 Q CB -0.533 28.220 28.738 0.024 0.000 0.903 68 Q HN 0.902 nan 8.270 nan 0.000 0.433 69 E N -0.320 119.887 120.200 0.011 0.000 2.072 69 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 69 E C 2.027 178.587 176.600 -0.067 0.000 0.985 69 E CA 1.074 57.483 56.400 0.014 0.000 0.801 69 E CB -0.182 29.549 29.700 0.051 0.000 0.750 69 E HN 0.718 nan 8.360 nan 0.000 0.452 70 I N 1.157 121.670 120.570 -0.096 0.000 2.179 70 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 70 I C 1.976 177.881 176.117 -0.353 0.000 1.088 70 I CA 1.600 62.757 61.300 -0.238 0.000 1.357 70 I CB -0.416 37.499 38.000 -0.141 0.000 1.051 70 I HN 0.156 nan 8.210 nan 0.000 0.409 71 N N 0.276 118.851 118.700 -0.208 0.000 2.166 71 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 71 N C 1.917 177.294 175.510 -0.222 0.000 1.019 71 N CA 1.221 54.153 53.050 -0.197 0.000 0.856 71 N CB -0.110 38.314 38.487 -0.104 0.000 0.993 71 N HN 0.242 nan 8.380 nan 0.000 0.426 72 M N 0.397 119.915 119.600 -0.137 0.000 2.086 72 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 72 M C 2.032 178.175 176.300 -0.261 0.000 1.067 72 M CA 1.359 56.627 55.300 -0.053 0.000 1.116 72 M CB -0.807 31.794 32.600 0.002 0.000 1.348 72 M HN 0.214 nan 8.290 nan 0.000 0.407 73 L N 0.391 121.391 121.223 -0.372 0.000 2.027 73 L HA -0.204 4.136 4.340 -0.001 0.000 0.206 73 L C 3.114 179.708 176.870 -0.460 0.000 1.074 73 L CA 1.881 56.454 54.840 -0.444 0.000 0.745 73 L CB -1.194 40.652 42.059 -0.356 0.000 0.898 73 L HN 0.311 nan 8.230 nan 0.000 0.433 74 K N 0.303 120.359 120.400 -0.572 0.000 2.103 74 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 74 K C 2.234 178.753 176.600 -0.134 0.000 1.048 74 K CA 2.009 58.091 56.287 -0.341 0.000 0.930 74 K CB -0.780 31.497 32.500 -0.372 0.000 0.716 74 K HN 0.238 nan 8.250 nan 0.000 0.444 75 K N -1.140 119.040 120.400 -0.367 0.000 2.128 75 K HA 0.125 4.445 4.320 -0.001 0.000 0.202 75 K C 2.052 178.319 176.600 -0.555 0.000 1.050 75 K CA 1.165 57.119 56.287 -0.556 0.000 0.966 75 K CB -0.222 31.641 32.500 -1.063 0.000 0.759 75 K HN 0.763 nan 8.250 nan 0.000 0.454 76 Y N 0.448 120.649 120.300 -0.165 0.000 2.449 76 Y HA 0.209 4.759 4.550 -0.001 0.000 0.254 76 Y C 2.139 177.945 175.900 -0.156 0.000 1.140 76 Y CA 0.218 58.215 58.100 -0.173 0.000 1.272 76 Y CB -0.062 38.245 38.460 -0.253 0.000 1.114 76 Y HN 0.188 nan 8.280 nan 0.000 0.525 77 S N -1.159 114.383 115.700 -0.263 0.000 2.603 77 S HA -0.055 4.414 4.470 -0.001 0.000 0.220 77 S C 0.625 174.997 174.600 -0.382 0.000 0.967 77 S CA 0.102 58.096 58.200 -0.343 0.000 0.920 77 S CB -0.707 62.258 63.200 -0.393 0.000 0.773 77 S HN 0.443 nan 8.310 nan 0.000 0.529 78 H N 1.573 120.636 119.070 -0.013 0.000 2.770 78 H HA 0.245 4.800 4.556 -0.001 0.000 0.315 78 H C 0.053 175.336 175.328 -0.076 0.000 1.127 78 H CA 0.140 56.181 56.048 -0.013 0.000 1.155 78 H CB -0.519 29.254 29.762 0.019 0.000 1.397 78 H HN 0.541 nan 8.280 nan 0.000 0.538 79 H N 1.041 119.950 119.070 -0.268 0.000 2.569 79 H HA 0.122 4.678 4.556 -0.001 0.000 0.357 79 H C 1.072 176.292 175.328 -0.180 0.000 1.153 79 H CA -0.636 55.190 56.048 -0.371 0.000 1.193 79 H CB 1.643 30.861 29.762 -0.907 0.000 1.602 79 H HN 0.301 nan 8.280 nan 0.000 0.523 80 R N 2.165 122.353 120.500 -0.519 0.000 2.241 80 R HA -0.074 4.266 4.340 -0.001 0.000 0.224 80 R C 0.118 176.386 176.300 -0.054 0.000 1.101 80 R CA 1.748 57.707 56.100 -0.236 0.000 0.995 80 R CB -0.204 29.946 30.300 -0.251 0.000 0.870 80 R HN 0.437 nan 8.270 nan 0.000 0.463 81 N N 0.155 118.955 118.700 0.166 0.000 2.235 81 N HA 0.277 5.017 4.740 -0.001 0.000 0.209 81 N C -0.835 174.738 175.510 0.107 0.000 1.122 81 N CA -0.080 53.057 53.050 0.145 0.000 0.845 81 N CB 0.693 39.279 38.487 0.164 0.000 1.004 81 N HN 0.109 nan 8.380 nan 0.000 0.499 82 I N 0.619 121.249 120.570 0.101 0.000 2.478 82 I HA 0.378 4.547 4.170 -0.001 0.000 0.287 82 I C -0.334 175.794 176.117 0.017 0.000 1.042 82 I CA -1.210 60.144 61.300 0.090 0.000 1.067 82 I CB 1.838 39.905 38.000 0.112 0.000 1.233 82 I HN -0.081 nan 8.210 nan 0.000 0.431 83 A N 4.670 127.497 122.820 0.011 0.000 2.545 83 A HA 0.257 4.576 4.320 -0.001 0.000 0.253 83 A C 0.495 178.003 177.584 -0.127 0.000 1.074 83 A CA 0.244 52.243 52.037 -0.064 0.000 0.760 83 A CB -0.510 18.448 19.000 -0.070 0.000 1.005 83 A HN 0.708 nan 8.150 nan 0.000 0.506 84 T N 2.833 117.272 114.554 -0.191 0.000 2.930 84 T HA 0.190 4.540 4.350 -0.001 0.000 0.306 84 T C -0.050 174.432 174.700 -0.362 0.000 1.045 84 T CA 0.543 62.497 62.100 -0.243 0.000 1.134 84 T CB 0.098 68.938 68.868 -0.046 0.000 0.961 84 T HN 0.481 nan 8.240 nan 0.000 0.545 85 Y N 2.651 122.746 120.300 -0.343 0.000 2.359 85 Y HA 0.237 4.787 4.550 -0.001 0.000 0.334 85 Y C 0.177 176.093 175.900 0.026 0.000 1.058 85 Y CA -0.621 57.353 58.100 -0.211 0.000 1.244 85 Y CB 0.228 38.593 38.460 -0.160 0.000 1.187 85 Y HN 0.778 nan 8.280 nan 0.000 0.510 86 Y N 3.815 123.796 120.300 -0.532 0.000 2.524 86 Y HA 0.403 4.953 4.550 -0.000 0.000 0.270 86 Y C 1.294 176.862 175.900 -0.552 0.000 1.094 86 Y CA -0.168 57.717 58.100 -0.359 0.000 1.276 86 Y CB 1.077 39.453 38.460 -0.141 0.000 1.130 86 Y HN 0.804 nan 8.280 nan 0.000 0.536 87 G N 0.034 108.270 108.800 -0.940 0.000 2.337 87 G HA2 0.452 4.411 3.960 -0.001 0.000 0.298 87 G HA3 0.452 4.411 3.960 -0.001 0.000 0.298 87 G C -2.170 172.465 174.900 -0.442 0.000 1.335 87 G CA -0.375 44.317 45.100 -0.681 0.000 0.875 87 G HN 0.199 nan 8.290 nan 0.000 0.579 88 A N -0.690 121.944 122.820 -0.310 0.000 2.449 88 A HA 0.971 5.291 4.320 -0.001 0.000 0.302 88 A C -1.440 175.895 177.584 -0.415 0.000 1.048 88 A CA -0.636 51.335 52.037 -0.109 0.000 0.708 88 A CB 1.244 20.311 19.000 0.111 0.000 1.274 88 A HN 1.224 nan 8.150 nan 0.000 0.410 89 F N 0.236 120.240 119.950 0.089 0.000 2.613 89 F HA 0.670 5.197 4.527 -0.001 0.000 0.314 89 F C -0.184 175.592 175.800 -0.041 0.000 1.075 89 F CA -0.551 57.446 58.000 -0.005 0.000 0.945 89 F CB 2.180 41.124 39.000 -0.093 0.000 1.310 89 F HN 0.368 nan 8.300 nan 0.000 0.467 90 I N 1.469 122.092 120.570 0.087 0.000 2.436 90 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 90 I C -0.635 175.426 176.117 -0.093 0.000 1.010 90 I CA -0.922 60.386 61.300 0.013 0.000 1.098 90 I CB 2.020 40.041 38.000 0.034 0.000 1.266 90 I HN 0.293 nan 8.210 nan 0.000 0.434 91 K N 5.086 125.398 120.400 -0.145 0.000 2.206 91 K HA 0.168 4.488 4.320 -0.001 0.000 0.268 91 K C -0.317 176.251 176.600 -0.053 0.000 1.111 91 K CA -0.497 55.687 56.287 -0.171 0.000 0.955 91 K CB 0.244 32.627 32.500 -0.195 0.000 1.406 91 K HN 0.454 nan 8.250 nan 0.000 0.427 92 K N 3.891 124.263 120.400 -0.046 0.000 2.395 92 K HA 0.152 4.471 4.320 -0.001 0.000 0.283 92 K C 0.195 176.788 176.600 -0.012 0.000 1.068 92 K CA -0.189 56.087 56.287 -0.017 0.000 1.039 92 K CB -0.272 32.218 32.500 -0.016 0.000 0.924 92 K HN 0.621 nan 8.250 nan 0.000 0.468 93 N N 2.370 121.073 118.700 0.005 0.000 2.491 93 N HA 0.488 5.227 4.740 -0.001 0.000 0.279 93 N C -2.132 173.384 175.510 0.010 0.000 1.236 93 N CA -1.837 51.219 53.050 0.011 0.000 0.982 93 N CB 0.533 39.035 38.487 0.025 0.000 1.194 93 N HN 0.259 nan 8.380 nan 0.000 0.582 94 P HA 0.307 nan 4.420 nan 0.000 0.286 94 P C -2.445 174.862 177.300 0.013 0.000 1.293 94 P CA -0.663 62.443 63.100 0.010 0.000 0.770 94 P CB -0.539 31.167 31.700 0.010 0.000 1.206 95 P HA 0.176 nan 4.420 nan 0.000 0.278 95 P C 0.696 178.005 177.300 0.015 0.000 1.258 95 P CA 0.175 63.283 63.100 0.013 0.000 0.811 95 P CB 0.475 32.181 31.700 0.011 0.000 1.063 96 G N 0.543 109.353 108.800 0.017 0.000 2.304 96 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.252 96 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.252 96 G C 0.111 175.024 174.900 0.022 0.000 1.014 96 G CA 0.495 45.606 45.100 0.018 0.000 0.619 96 G HN 0.703 nan 8.290 nan 0.000 0.525 97 M N 2.506 122.120 119.600 0.024 0.000 2.066 97 M HA 0.515 4.994 4.480 -0.001 0.000 0.340 97 M C -0.914 175.406 176.300 0.033 0.000 1.053 97 M CA -0.776 54.542 55.300 0.029 0.000 0.983 97 M CB 0.775 33.392 32.600 0.028 0.000 1.520 97 M HN 0.044 nan 8.290 nan 0.000 0.428 98 D N 3.667 124.090 120.400 0.038 0.000 2.423 98 D HA 0.050 4.689 4.640 -0.001 0.000 0.238 98 D C -0.547 175.783 176.300 0.050 0.000 1.142 98 D CA 0.573 54.599 54.000 0.042 0.000 0.884 98 D CB 0.675 41.503 40.800 0.047 0.000 1.199 98 D HN 0.568 nan 8.370 nan 0.000 0.438 99 D N 1.306 121.735 120.400 0.048 0.000 2.399 99 D HA 0.052 4.691 4.640 -0.001 0.000 0.241 99 D C 0.355 176.705 176.300 0.082 0.000 1.133 99 D CA 0.205 54.237 54.000 0.053 0.000 0.890 99 D CB 0.652 41.476 40.800 0.040 0.000 1.201 99 D HN 0.152 nan 8.370 nan 0.000 0.432 100 Q N 0.819 120.682 119.800 0.105 0.000 2.245 100 Q HA 0.495 4.834 4.340 -0.001 0.000 0.256 100 Q C -0.603 175.526 176.000 0.215 0.000 0.942 100 Q CA -0.790 55.122 55.803 0.182 0.000 0.896 100 Q CB 2.390 31.286 28.738 0.263 0.000 1.272 100 Q HN 0.351 nan 8.270 nan 0.000 0.442 101 L N 2.030 123.416 121.223 0.271 0.000 2.322 101 L HA 0.487 4.826 4.340 -0.001 0.000 0.281 101 L C -1.739 175.422 176.870 0.485 0.000 1.014 101 L CA -0.461 54.556 54.840 0.295 0.000 0.815 101 L CB 0.897 43.072 42.059 0.193 0.000 1.247 101 L HN 0.571 nan 8.230 nan 0.000 0.421 102 W N 6.311 127.685 121.300 0.124 0.000 2.294 102 W HA 0.417 5.077 4.660 -0.001 0.000 0.314 102 W C -0.862 175.730 176.519 0.122 0.000 1.044 102 W CA -0.860 56.555 57.345 0.117 0.000 1.284 102 W CB 1.346 30.882 29.460 0.127 0.000 1.231 102 W HN 0.188 nan 8.180 nan 0.000 0.419 103 L N 5.168 126.535 121.223 0.240 0.000 2.270 103 L HA 0.387 4.726 4.340 -0.001 0.000 0.286 103 L C -0.339 176.564 176.870 0.055 0.000 1.059 103 L CA -0.453 54.486 54.840 0.166 0.000 0.839 103 L CB 0.379 42.526 42.059 0.147 0.000 1.221 103 L HN 0.091 nan 8.230 nan 0.000 0.431 104 V N 6.291 126.197 119.914 -0.014 0.000 2.427 104 V HA 0.355 4.474 4.120 -0.001 0.000 0.268 104 V C 0.495 176.454 176.094 -0.225 0.000 1.046 104 V CA -0.180 62.026 62.300 -0.156 0.000 0.970 104 V CB 0.683 32.333 31.823 -0.288 0.000 1.001 104 V HN 0.639 nan 8.190 nan 0.000 0.476 105 M N 2.816 122.281 119.600 -0.224 0.000 2.761 105 M HA 0.464 4.943 4.480 -0.001 0.000 0.305 105 M C -0.022 175.970 176.300 -0.514 0.000 1.235 105 M CA -0.901 54.174 55.300 -0.375 0.000 0.850 105 M CB 1.745 34.239 32.600 -0.175 0.000 1.744 105 M HN 0.729 nan 8.290 nan 0.000 0.480 106 E N 1.117 120.895 120.200 -0.703 0.000 2.366 106 E HA 0.068 4.418 4.350 -0.001 0.000 0.266 106 E C -1.397 175.199 176.600 -0.006 0.000 1.015 106 E CA -0.086 56.087 56.400 -0.378 0.000 0.906 106 E CB 0.508 30.045 29.700 -0.272 0.000 0.979 106 E HN 0.376 nan 8.360 nan 0.000 0.443 107 F N 4.999 124.950 119.950 0.002 0.000 2.443 107 F HA 0.223 4.749 4.527 -0.001 0.000 0.353 107 F C -0.582 175.217 175.800 -0.003 0.000 1.101 107 F CA -0.957 57.045 58.000 0.003 0.000 1.226 107 F CB 0.624 39.655 39.000 0.052 0.000 1.140 107 F HN 0.454 nan 8.300 nan 0.000 0.557 108 C N 6.477 125.365 119.300 -0.687 0.000 2.492 108 C HA 0.311 4.771 4.460 -0.001 0.000 0.284 108 C C 1.685 176.143 174.990 -0.886 0.000 1.082 108 C CA -0.514 58.167 59.018 -0.561 0.000 1.555 108 C CB -0.178 27.370 27.740 -0.320 0.000 1.798 108 C HN 1.101 nan 8.230 nan 0.000 0.413 109 G N 1.989 110.283 108.800 -0.844 0.000 2.469 109 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.220 109 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.220 109 G C 1.628 176.371 174.900 -0.263 0.000 1.136 109 G CA 1.205 45.974 45.100 -0.552 0.000 0.759 109 G HN 0.814 nan 8.290 nan 0.000 0.562 110 A N -0.309 122.389 122.820 -0.203 0.000 2.119 110 A HA 0.484 4.804 4.320 -0.001 0.000 0.217 110 A C 1.703 179.225 177.584 -0.104 0.000 1.153 110 A CA 1.473 53.441 52.037 -0.116 0.000 0.692 110 A CB -0.610 18.332 19.000 -0.097 0.000 0.799 110 A HN 1.856 nan 8.150 nan 0.000 0.458 111 G N -0.870 107.839 108.800 -0.152 0.000 2.660 111 G HA2 0.028 3.988 3.960 -0.001 0.000 0.215 111 G HA3 0.028 3.988 3.960 -0.001 0.000 0.215 111 G C 0.203 175.056 174.900 -0.079 0.000 1.345 111 G CA 0.112 45.149 45.100 -0.105 0.000 0.877 111 G HN 1.674 nan 8.290 nan 0.000 0.549 112 S N -1.247 114.430 115.700 -0.038 0.000 2.632 112 S HA 0.550 5.020 4.470 -0.001 0.000 0.267 112 S C 1.498 176.093 174.600 -0.007 0.000 1.276 112 S CA 0.243 58.430 58.200 -0.023 0.000 0.998 112 S CB 1.696 64.899 63.200 0.003 0.000 0.953 112 S HN 1.623 nan 8.310 nan 0.000 0.547 113 V N 1.799 121.711 119.914 -0.003 0.000 2.490 113 V HA -0.145 3.975 4.120 -0.001 0.000 0.250 113 V C 2.698 178.821 176.094 0.049 0.000 1.061 113 V CA 2.410 64.725 62.300 0.025 0.000 1.064 113 V CB -1.493 30.344 31.823 0.022 0.000 0.670 113 V HN 1.055 nan 8.190 nan 0.000 0.461 114 T N -0.344 114.233 114.554 0.038 0.000 2.708 114 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 114 T C 1.755 176.487 174.700 0.053 0.000 1.037 114 T CA 1.835 63.967 62.100 0.054 0.000 1.146 114 T CB -0.358 68.532 68.868 0.037 0.000 0.865 114 T HN 0.650 nan 8.240 nan 0.000 0.435 115 D N 0.825 121.249 120.400 0.039 0.000 2.117 115 D HA -0.025 4.615 4.640 -0.001 0.000 0.197 115 D C 2.174 178.504 176.300 0.050 0.000 0.987 115 D CA 0.784 54.807 54.000 0.038 0.000 0.829 115 D CB -0.497 40.317 40.800 0.023 0.000 0.961 115 D HN 0.215 nan 8.370 nan 0.000 0.460 116 L N 0.277 121.534 121.223 0.055 0.000 2.042 116 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 116 L C 2.159 179.099 176.870 0.117 0.000 1.076 116 L CA 1.636 56.526 54.840 0.083 0.000 0.749 116 L CB -0.364 41.745 42.059 0.082 0.000 0.893 116 L HN 0.188 nan 8.230 nan 0.000 0.432 117 I N -0.355 120.279 120.570 0.107 0.000 2.286 117 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 117 I C 2.854 179.022 176.117 0.087 0.000 1.104 117 I CA 1.505 62.870 61.300 0.109 0.000 1.397 117 I CB -0.719 37.343 38.000 0.105 0.000 1.072 117 I HN 0.261 nan 8.210 nan 0.000 0.417 118 K N 0.503 120.946 120.400 0.071 0.000 2.147 118 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 118 K C 1.690 178.324 176.600 0.055 0.000 1.049 118 K CA 1.820 58.141 56.287 0.057 0.000 0.936 118 K CB -0.959 31.570 32.500 0.048 0.000 0.722 118 K HN 0.374 nan 8.250 nan 0.000 0.446 119 N N -0.079 118.659 118.700 0.064 0.000 2.395 119 N HA -0.014 4.725 4.740 -0.001 0.000 0.175 119 N C 0.261 175.815 175.510 0.073 0.000 1.029 119 N CA 0.676 53.763 53.050 0.063 0.000 0.897 119 N CB 0.043 38.567 38.487 0.061 0.000 0.991 119 N HN 0.420 nan 8.380 nan 0.000 0.441 120 T N 1.807 116.416 114.554 0.093 0.000 2.901 120 T HA 0.283 4.633 4.350 -0.001 0.000 0.301 120 T C 0.603 175.338 174.700 0.058 0.000 1.012 120 T CA -0.290 61.866 62.100 0.093 0.000 1.135 120 T CB 0.733 69.676 68.868 0.126 0.000 0.936 120 T HN 0.270 nan 8.240 nan 0.000 0.539 121 K N 1.246 121.670 120.400 0.039 0.000 2.416 121 K HA 0.466 4.786 4.320 -0.001 0.000 0.283 121 K C 1.427 178.036 176.600 0.016 0.000 1.037 121 K CA -0.016 56.285 56.287 0.023 0.000 0.995 121 K CB -0.835 31.672 32.500 0.012 0.000 0.938 121 K HN 1.344 nan 8.250 nan 0.000 0.475 122 G N 1.419 110.231 108.800 0.019 0.000 2.159 122 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.256 122 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.256 122 G C 0.464 175.386 174.900 0.038 0.000 0.977 122 G CA 0.399 45.511 45.100 0.020 0.000 0.652 122 G HN 1.470 nan 8.290 nan 0.000 0.531 123 N N -0.066 118.662 118.700 0.047 0.000 2.716 123 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 123 N C 0.411 175.972 175.510 0.085 0.000 1.033 123 N CA 2.267 55.355 53.050 0.063 0.000 0.727 123 N CB -1.727 36.792 38.487 0.054 0.000 0.950 123 N HN 1.761 nan 8.380 nan 0.000 0.541 124 T N -2.682 111.926 114.554 0.089 0.000 2.909 124 T HA 0.719 5.068 4.350 -0.001 0.000 0.299 124 T C -0.028 174.731 174.700 0.098 0.000 1.073 124 T CA -0.975 61.206 62.100 0.135 0.000 0.999 124 T CB 2.311 71.291 68.868 0.186 0.000 1.098 124 T HN 0.099 nan 8.240 nan 0.000 0.477 125 L N 1.473 122.775 121.223 0.131 0.000 2.334 125 L HA 0.720 5.060 4.340 -0.001 0.000 0.275 125 L C 0.971 177.830 176.870 -0.018 0.000 1.036 125 L CA -1.353 53.520 54.840 0.055 0.000 0.807 125 L CB 1.070 43.251 42.059 0.203 0.000 1.231 125 L HN 1.043 nan 8.230 nan 0.000 0.438 126 K N 1.260 121.434 120.400 -0.376 0.000 2.448 126 K HA 0.006 4.326 4.320 -0.001 0.000 0.278 126 K C 0.873 177.418 176.600 -0.092 0.000 1.009 126 K CA 0.136 56.209 56.287 -0.357 0.000 0.995 126 K CB 0.098 32.102 32.500 -0.826 0.000 0.917 126 K HN 0.852 nan 8.250 nan 0.000 0.481 127 E N 1.396 121.632 120.200 0.060 0.000 2.147 127 E HA -0.274 4.076 4.350 -0.001 0.000 0.199 127 E C 2.425 179.024 176.600 -0.002 0.000 1.005 127 E CA 2.032 58.453 56.400 0.035 0.000 0.810 127 E CB 0.147 29.954 29.700 0.179 0.000 0.736 127 E HN 0.872 nan 8.360 nan 0.000 0.460 128 E N -0.078 120.137 120.200 0.026 0.000 2.150 128 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 128 E C 1.388 178.111 176.600 0.204 0.000 0.985 128 E CA 1.355 57.792 56.400 0.062 0.000 0.814 128 E CB -0.964 28.791 29.700 0.091 0.000 0.752 128 E HN 0.395 nan 8.360 nan 0.000 0.466 129 W N 0.133 121.417 121.300 -0.027 0.000 2.409 129 W HA 0.156 4.816 4.660 -0.000 0.000 0.299 129 W C 2.267 178.793 176.519 0.010 0.000 1.203 129 W CA 0.443 57.800 57.345 0.020 0.000 1.298 129 W CB -0.917 28.561 29.460 0.029 0.000 1.127 129 W HN 0.271 nan 8.180 nan 0.000 0.528 130 I N 0.422 121.101 120.570 0.182 0.000 2.163 130 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 130 I C 2.539 178.632 176.117 -0.040 0.000 1.085 130 I CA 1.739 63.070 61.300 0.052 0.000 1.347 130 I CB -1.045 36.892 38.000 -0.104 0.000 1.044 130 I HN -0.108 nan 8.210 nan 0.000 0.408 131 A N 0.074 122.744 122.820 -0.250 0.000 1.933 131 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 131 A C 2.297 179.684 177.584 -0.329 0.000 1.175 131 A CA 1.729 53.344 52.037 -0.702 0.000 0.628 131 A CB -0.982 17.378 19.000 -1.066 0.000 0.814 131 A HN 0.547 nan 8.150 nan 0.000 0.444 132 Y N 0.411 120.580 120.300 -0.219 0.000 2.133 132 Y HA -0.135 4.415 4.550 -0.001 0.000 0.287 132 Y C 1.993 177.827 175.900 -0.110 0.000 1.134 132 Y CA 1.643 59.655 58.100 -0.146 0.000 1.133 132 Y CB -0.378 38.017 38.460 -0.109 0.000 0.987 132 Y HN 0.246 nan 8.280 nan 0.000 0.502 133 I N -0.802 119.651 120.570 -0.196 0.000 2.163 133 I HA -0.389 3.781 4.170 -0.001 0.000 0.243 133 I C 2.517 178.530 176.117 -0.173 0.000 1.085 133 I CA 1.417 62.589 61.300 -0.212 0.000 1.347 133 I CB -0.734 37.248 38.000 -0.031 0.000 1.044 133 I HN 0.321 nan 8.210 nan 0.000 0.408 134 C N 0.271 119.511 119.300 -0.100 0.000 2.425 134 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 134 C C 2.964 177.905 174.990 -0.083 0.000 1.280 134 C CA 0.660 59.658 59.018 -0.034 0.000 1.744 134 C CB -1.180 26.570 27.740 0.017 0.000 1.989 134 C HN 0.450 nan 8.230 nan 0.000 0.491 135 R N 1.003 121.395 120.500 -0.181 0.000 2.081 135 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 135 R C 2.029 178.243 176.300 -0.144 0.000 1.131 135 R CA 1.492 57.500 56.100 -0.154 0.000 0.960 135 R CB -0.308 29.885 30.300 -0.178 0.000 0.856 135 R HN 0.518 nan 8.270 nan 0.000 0.436 136 E N 0.565 120.617 120.200 -0.247 0.000 2.106 136 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 136 E C 2.134 178.660 176.600 -0.123 0.000 0.984 136 E CA 0.937 57.205 56.400 -0.220 0.000 0.806 136 E CB -0.237 29.233 29.700 -0.384 0.000 0.750 136 E HN 0.425 nan 8.360 nan 0.000 0.458 137 I N 0.583 121.085 120.570 -0.115 0.000 2.179 137 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 137 I C 2.342 178.419 176.117 -0.067 0.000 1.088 137 I CA 0.557 61.806 61.300 -0.085 0.000 1.357 137 I CB -0.206 37.757 38.000 -0.062 0.000 1.051 137 I HN 0.075 nan 8.210 nan 0.000 0.409 138 L N 0.815 122.021 121.223 -0.028 0.000 2.079 138 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 138 L C 2.589 179.437 176.870 -0.036 0.000 1.081 138 L CA 1.815 56.654 54.840 -0.001 0.000 0.752 138 L CB -0.782 41.313 42.059 0.060 0.000 0.896 138 L HN 0.121 nan 8.230 nan 0.000 0.433 139 R N -1.391 119.092 120.500 -0.028 0.000 2.075 139 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 139 R C 2.189 178.417 176.300 -0.120 0.000 1.126 139 R CA 1.118 57.216 56.100 -0.003 0.000 0.963 139 R CB -0.806 29.542 30.300 0.080 0.000 0.858 139 R HN 0.514 nan 8.270 nan 0.000 0.435 140 G N 0.929 109.650 108.800 -0.131 0.000 2.418 140 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 140 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 140 G C 1.424 176.204 174.900 -0.200 0.000 1.158 140 G CA 0.400 45.369 45.100 -0.218 0.000 0.771 140 G HN 0.118 nan 8.290 nan 0.000 0.545 141 L N 0.585 121.679 121.223 -0.215 0.000 2.046 141 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 141 L C 3.132 179.666 176.870 -0.561 0.000 1.077 141 L CA 1.313 55.903 54.840 -0.417 0.000 0.747 141 L CB -0.434 41.401 42.059 -0.373 0.000 0.896 141 L HN 0.370 nan 8.230 nan 0.000 0.432 142 S N -1.054 114.476 115.700 -0.282 0.000 2.370 142 S HA -0.300 4.170 4.470 -0.001 0.000 0.226 142 S C 2.156 176.689 174.600 -0.112 0.000 1.033 142 S CA 1.516 59.625 58.200 -0.151 0.000 1.011 142 S CB -0.438 62.736 63.200 -0.044 0.000 0.852 142 S HN 0.536 nan 8.310 nan 0.000 0.457 143 H N 0.790 119.717 119.070 -0.238 0.000 2.319 143 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 143 H C 2.122 177.450 175.328 -0.001 0.000 1.092 143 H CA 1.904 57.861 56.048 -0.152 0.000 1.302 143 H CB -0.377 29.080 29.762 -0.509 0.000 1.373 143 H HN 0.414 nan 8.280 nan 0.000 0.497 144 L N -0.329 120.821 121.223 -0.121 0.000 2.056 144 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 144 L C 2.688 179.508 176.870 -0.083 0.000 1.078 144 L CA 1.290 56.070 54.840 -0.101 0.000 0.749 144 L CB -0.618 41.465 42.059 0.041 0.000 0.901 144 L HN 0.413 nan 8.230 nan 0.000 0.433 145 H N -0.915 118.000 119.070 -0.258 0.000 2.389 145 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 145 H C 2.576 177.518 175.328 -0.643 0.000 1.081 145 H CA 0.963 56.624 56.048 -0.646 0.000 1.345 145 H CB 0.109 29.516 29.762 -0.592 0.000 1.393 145 H HN 0.450 nan 8.280 nan 0.000 0.520 146 Q N 1.242 120.910 119.800 -0.221 0.000 2.170 146 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 146 Q C 1.433 177.261 176.000 -0.287 0.000 0.976 146 Q CA 1.938 57.608 55.803 -0.220 0.000 0.858 146 Q CB -0.833 27.813 28.738 -0.154 0.000 0.907 146 Q HN 0.696 nan 8.270 nan 0.000 0.433 147 H N -0.544 118.386 119.070 -0.233 0.000 2.524 147 H HA 0.408 4.964 4.556 -0.001 0.000 0.280 147 H C 1.220 176.450 175.328 -0.163 0.000 1.018 147 H CA 0.807 56.752 56.048 -0.172 0.000 1.165 147 H CB 0.200 29.832 29.762 -0.216 0.000 1.411 147 H HN 0.707 nan 8.280 nan 0.000 0.569 148 K N -0.056 120.305 120.400 -0.064 0.000 3.096 148 K HA -0.136 4.183 4.320 -0.001 0.000 0.266 148 K C -0.389 176.335 176.600 0.207 0.000 1.043 148 K CA 0.966 57.349 56.287 0.160 0.000 0.758 148 K CB -2.868 29.753 32.500 0.202 0.000 1.260 148 K HN 0.195 nan 8.250 nan 0.000 0.481 149 V N 0.386 120.360 119.914 0.101 0.000 2.540 149 V HA 0.709 4.829 4.120 -0.001 0.000 0.302 149 V C 0.335 176.619 176.094 0.317 0.000 1.035 149 V CA -0.869 61.472 62.300 0.068 0.000 0.873 149 V CB 1.905 33.562 31.823 -0.276 0.000 0.992 149 V HN 0.458 nan 8.190 nan 0.000 0.428 150 I N 3.901 124.657 120.570 0.310 0.000 2.336 150 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 150 I C 1.387 177.673 176.117 0.282 0.000 0.991 150 I CA -0.562 60.954 61.300 0.359 0.000 1.227 150 I CB 1.156 39.313 38.000 0.262 0.000 1.366 150 I HN 0.730 nan 8.210 nan 0.000 0.466 151 H N 5.447 124.631 119.070 0.190 0.000 2.357 151 H HA -0.114 4.441 4.556 -0.001 0.000 0.301 151 H C 1.220 176.542 175.328 -0.010 0.000 1.082 151 H CA 1.598 57.653 56.048 0.012 0.000 1.342 151 H CB 0.451 30.155 29.762 -0.096 0.000 1.389 151 H HN 0.610 nan 8.280 nan 0.000 0.511 152 R N -0.568 120.071 120.500 0.232 0.000 3.977 152 R HA -0.184 4.155 4.340 -0.001 0.000 0.428 152 R C -0.203 176.177 176.300 0.134 0.000 1.079 152 R CA 1.409 57.596 56.100 0.146 0.000 1.269 152 R CB -2.339 28.020 30.300 0.098 0.000 1.856 152 R HN 0.648 nan 8.270 nan 0.000 0.551 153 D N -0.599 119.977 120.400 0.293 0.000 3.100 153 D HA 0.296 4.935 4.640 -0.001 0.000 0.350 153 D C -0.607 175.716 176.300 0.039 0.000 1.310 153 D CA -0.375 53.716 54.000 0.151 0.000 0.741 153 D CB -0.037 40.798 40.800 0.058 0.000 1.248 153 D HN 0.250 nan 8.370 nan 0.000 0.527 154 I N 2.564 123.088 120.570 -0.076 0.000 2.379 154 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 154 I C 0.529 176.478 176.117 -0.281 0.000 1.063 154 I CA 0.222 61.366 61.300 -0.260 0.000 1.351 154 I CB 0.061 37.948 38.000 -0.189 0.000 1.410 154 I HN 0.215 nan 8.210 nan 0.000 0.505 155 K N 2.955 123.098 120.400 -0.429 0.000 2.597 155 K HA 0.454 4.773 4.320 -0.001 0.000 0.282 155 K C 0.628 176.986 176.600 -0.403 0.000 0.975 155 K CA -0.718 55.116 56.287 -0.755 0.000 0.867 155 K CB 0.547 32.092 32.500 -1.592 0.000 1.465 155 K HN 0.315 nan 8.250 nan 0.000 0.417 156 G N 0.489 109.132 108.800 -0.261 0.000 2.475 156 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.220 156 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.220 156 G C 1.119 175.958 174.900 -0.102 0.000 1.125 156 G CA 1.197 46.242 45.100 -0.091 0.000 0.755 156 G HN 0.736 nan 8.290 nan 0.000 0.565 157 Q N 0.078 119.776 119.800 -0.170 0.000 2.170 157 Q HA -0.086 4.253 4.340 -0.001 0.000 0.203 157 Q C 1.381 177.380 176.000 -0.002 0.000 0.976 157 Q CA 1.073 56.823 55.803 -0.088 0.000 0.858 157 Q CB -0.045 28.594 28.738 -0.165 0.000 0.907 157 Q HN 0.394 nan 8.270 nan 0.000 0.433 158 N N -0.480 118.173 118.700 -0.078 0.000 2.270 158 N HA 0.094 4.834 4.740 -0.001 0.000 0.198 158 N C -1.003 174.457 175.510 -0.084 0.000 1.117 158 N CA 0.149 53.178 53.050 -0.034 0.000 0.845 158 N CB 1.263 39.722 38.487 -0.047 0.000 0.980 158 N HN -0.068 nan 8.380 nan 0.000 0.486 159 V N 2.378 122.238 119.914 -0.090 0.000 2.350 159 V HA 0.410 4.530 4.120 -0.001 0.000 0.285 159 V C 0.015 176.068 176.094 -0.069 0.000 1.014 159 V CA -0.628 61.618 62.300 -0.090 0.000 0.831 159 V CB 1.600 33.368 31.823 -0.091 0.000 1.000 159 V HN -0.022 nan 8.190 nan 0.000 0.433 160 L N 5.304 126.480 121.223 -0.078 0.000 2.332 160 L HA 0.717 5.057 4.340 -0.001 0.000 0.269 160 L C -0.752 176.061 176.870 -0.094 0.000 1.016 160 L CA -0.846 53.939 54.840 -0.092 0.000 0.809 160 L CB 2.004 43.989 42.059 -0.124 0.000 1.280 160 L HN 0.394 nan 8.230 nan 0.000 0.447 161 L N 0.251 121.411 121.223 -0.105 0.000 2.362 161 L HA 0.529 4.868 4.340 -0.001 0.000 0.271 161 L C 0.367 177.160 176.870 -0.129 0.000 1.002 161 L CA -0.501 54.282 54.840 -0.096 0.000 0.818 161 L CB 2.140 44.151 42.059 -0.079 0.000 1.298 161 L HN 0.680 nan 8.230 nan 0.000 0.420 162 T N -2.262 112.230 114.554 -0.103 0.000 2.824 162 T HA 0.376 4.726 4.350 -0.001 0.000 0.277 162 T C 1.195 175.844 174.700 -0.084 0.000 0.975 162 T CA 0.131 62.166 62.100 -0.107 0.000 0.966 162 T CB 1.265 70.097 68.868 -0.059 0.000 1.054 162 T HN 0.713 nan 8.240 nan 0.000 0.533 163 E N 0.638 120.801 120.200 -0.062 0.000 2.204 163 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 163 E C 1.668 178.245 176.600 -0.039 0.000 0.990 163 E CA 1.302 57.679 56.400 -0.038 0.000 0.821 163 E CB -0.870 28.831 29.700 0.001 0.000 0.750 163 E HN 0.702 nan 8.360 nan 0.000 0.477 164 N N -0.521 118.159 118.700 -0.034 0.000 2.314 164 N HA 0.359 5.099 4.740 -0.001 0.000 0.200 164 N C 0.643 176.122 175.510 -0.052 0.000 1.135 164 N CA 0.751 53.778 53.050 -0.038 0.000 0.835 164 N CB 0.887 39.361 38.487 -0.021 0.000 0.989 164 N HN 0.660 nan 8.380 nan 0.000 0.478 165 A N -0.208 122.577 122.820 -0.059 0.000 2.872 165 A HA -0.209 4.111 4.320 -0.001 0.000 0.273 165 A C 0.072 177.682 177.584 0.044 0.000 1.442 165 A CA 0.751 52.758 52.037 -0.051 0.000 0.801 165 A CB -2.263 16.657 19.000 -0.133 0.000 1.031 165 A HN 0.176 nan 8.150 nan 0.000 0.582 166 E N -0.993 119.219 120.200 0.020 0.000 2.283 166 E HA 0.464 4.814 4.350 -0.001 0.000 0.278 166 E C 0.179 176.769 176.600 -0.017 0.000 1.027 166 E CA -0.045 56.374 56.400 0.032 0.000 0.843 166 E CB 1.984 31.687 29.700 0.005 0.000 1.062 166 E HN 0.893 nan 8.360 nan 0.000 0.401 167 V N 3.358 123.238 119.914 -0.058 0.000 2.407 167 V HA 0.438 4.557 4.120 -0.001 0.000 0.278 167 V C 0.019 176.068 176.094 -0.075 0.000 1.037 167 V CA -0.430 61.811 62.300 -0.100 0.000 0.900 167 V CB 0.974 32.682 31.823 -0.193 0.000 0.983 167 V HN 0.590 nan 8.190 nan 0.000 0.459 168 K N 4.615 124.975 120.400 -0.066 0.000 2.443 168 K HA 0.638 4.957 4.320 -0.001 0.000 0.252 168 K C -1.213 175.364 176.600 -0.038 0.000 0.933 168 K CA -0.505 55.759 56.287 -0.040 0.000 0.792 168 K CB 2.244 34.718 32.500 -0.043 0.000 1.185 168 K HN 0.528 nan 8.250 nan 0.000 0.425 169 L N 3.744 124.966 121.223 -0.002 0.000 2.326 169 L HA 0.491 4.831 4.340 -0.001 0.000 0.278 169 L C 0.186 177.110 176.870 0.090 0.000 1.092 169 L CA -0.786 54.052 54.840 -0.002 0.000 0.810 169 L CB 0.793 42.846 42.059 -0.010 0.000 1.153 169 L HN 0.410 nan 8.230 nan 0.000 0.439 170 V N -1.181 118.764 119.914 0.052 0.000 3.181 170 V HA 0.639 4.758 4.120 -0.001 0.000 0.314 170 V C -0.735 175.385 176.094 0.044 0.000 1.173 170 V CA -0.892 61.452 62.300 0.073 0.000 1.052 170 V CB 1.691 33.483 31.823 -0.052 0.000 1.123 170 V HN 0.823 nan 8.190 nan 0.000 0.454 171 D N -0.402 120.024 120.400 0.043 0.000 4.844 171 D HA -0.197 4.442 4.640 -0.001 0.000 0.239 171 D C -0.754 175.317 176.300 -0.382 0.000 1.115 171 D CA 0.918 54.915 54.000 -0.004 0.000 1.241 171 D CB -0.970 39.917 40.800 0.145 0.000 0.748 171 D HN 0.668 nan 8.370 nan 0.000 0.368 172 F N 1.705 121.587 119.950 -0.115 0.000 2.708 172 F HA 0.395 4.921 4.527 -0.001 0.000 0.300 172 F C 2.057 177.802 175.800 -0.092 0.000 1.118 172 F CA 0.014 57.907 58.000 -0.179 0.000 1.307 172 F CB 0.738 39.674 39.000 -0.108 0.000 0.986 172 F HN 0.421 nan 8.300 nan 0.000 0.522 173 G N 0.554 109.377 108.800 0.039 0.000 2.404 173 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 173 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 173 G C 1.820 176.729 174.900 0.016 0.000 1.174 173 G CA 1.152 46.278 45.100 0.044 0.000 0.780 173 G HN 0.325 nan 8.290 nan 0.000 0.537 174 V N 0.410 120.308 119.914 -0.026 0.000 2.548 174 V HA 0.007 4.126 4.120 -0.001 0.000 0.249 174 V C 2.754 178.846 176.094 -0.003 0.000 1.055 174 V CA 2.750 65.040 62.300 -0.017 0.000 1.065 174 V CB -0.547 31.259 31.823 -0.028 0.000 0.681 174 V HN 0.382 nan 8.190 nan 0.000 0.462 175 S N -0.597 115.084 115.700 -0.032 0.000 2.399 175 S HA 0.237 4.706 4.470 -0.001 0.000 0.231 175 S C 1.289 175.932 174.600 0.070 0.000 1.022 175 S CA 1.110 59.327 58.200 0.029 0.000 0.983 175 S CB -0.351 62.888 63.200 0.064 0.000 0.803 175 S HN 1.177 nan 8.310 nan 0.000 0.480 192 P HA 0.191 nan 4.420 nan 0.000 0.267 192 P C 0.635 177.856 177.300 -0.132 0.000 1.289 192 P CA 0.070 63.059 63.100 -0.184 0.000 0.866 192 P CB -0.108 31.456 31.700 -0.227 0.000 1.309 193 Y N -1.269 119.065 120.300 0.057 0.000 2.241 193 Y HA -0.126 4.423 4.550 -0.001 0.000 0.286 193 Y C 2.161 177.923 175.900 -0.231 0.000 1.166 193 Y CA 0.997 58.959 58.100 -0.230 0.000 1.203 193 Y CB -1.089 36.972 38.460 -0.665 0.000 0.977 193 Y HN 0.102 nan 8.280 nan 0.000 0.529 194 W N -1.289 120.128 121.300 0.195 0.000 3.211 194 W HA 0.240 4.900 4.660 -0.001 0.000 0.292 194 W C 0.137 176.790 176.519 0.224 0.000 1.268 194 W CA -0.329 57.132 57.345 0.193 0.000 1.702 194 W CB -0.109 29.425 29.460 0.123 0.000 1.092 194 W HN 0.020 nan 8.180 nan 0.000 0.643 195 M N 0.913 120.677 119.600 0.273 0.000 2.239 195 M HA 0.214 4.693 4.480 -0.001 0.000 0.348 195 M C 0.712 176.913 176.300 -0.166 0.000 1.239 195 M CA 0.089 55.417 55.300 0.046 0.000 1.114 195 M CB 0.779 33.341 32.600 -0.063 0.000 1.641 195 M HN -0.229 nan 8.290 nan 0.000 0.453 196 A N 5.507 128.076 122.820 -0.418 0.000 2.386 196 A HA 0.339 4.659 4.320 -0.001 0.000 0.248 196 A C -1.839 175.239 177.584 -0.842 0.000 1.082 196 A CA -1.370 50.029 52.037 -1.063 0.000 0.789 196 A CB -0.271 18.366 19.000 -0.603 0.000 1.025 196 A HN 0.630 nan 8.150 nan 0.000 0.490 197 P HA -0.210 nan 4.420 nan 0.000 0.216 197 P C 1.299 178.367 177.300 -0.386 0.000 1.150 197 P CA 1.669 64.426 63.100 -0.572 0.000 0.837 197 P CB 0.095 31.474 31.700 -0.535 0.000 0.786 198 E N -0.183 119.789 120.200 -0.380 0.000 2.204 198 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 198 E C 1.763 178.182 176.600 -0.302 0.000 0.989 198 E CA 1.256 57.482 56.400 -0.290 0.000 0.824 198 E CB -1.299 28.178 29.700 -0.372 0.000 0.756 198 E HN 0.119 nan 8.360 nan 0.000 0.477 199 V N 1.588 121.227 119.914 -0.459 0.000 2.488 199 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 199 V C 2.543 178.447 176.094 -0.317 0.000 1.046 199 V CA 1.289 63.235 62.300 -0.590 0.000 1.053 199 V CB -0.432 30.954 31.823 -0.729 0.000 0.679 199 V HN 0.162 nan 8.190 nan 0.000 0.458 200 I N 0.843 121.253 120.570 -0.267 0.000 2.286 200 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 200 I C 2.691 178.732 176.117 -0.128 0.000 1.104 200 I CA 1.308 62.502 61.300 -0.177 0.000 1.397 200 I CB -0.646 37.247 38.000 -0.178 0.000 1.072 200 I HN 0.251 nan 8.210 nan 0.000 0.417 201 A N 0.068 122.805 122.820 -0.139 0.000 2.032 201 A HA -0.269 4.050 4.320 -0.001 0.000 0.221 201 A C 2.400 179.952 177.584 -0.054 0.000 1.165 201 A CA 1.905 53.887 52.037 -0.092 0.000 0.645 201 A CB -1.328 17.615 19.000 -0.095 0.000 0.807 201 A HN 0.581 nan 8.150 nan 0.000 0.453 202 C N -1.050 118.223 119.300 -0.045 0.000 2.410 202 C HA -0.001 4.459 4.460 -0.001 0.000 0.281 202 C C 2.876 177.862 174.990 -0.007 0.000 1.318 202 C CA 1.090 60.108 59.018 -0.001 0.000 1.776 202 C CB -1.657 26.116 27.740 0.055 0.000 1.942 202 C HN 0.816 nan 8.230 nan 0.000 0.508 203 D N -0.091 120.295 120.400 -0.022 0.000 2.194 203 D HA 0.233 4.873 4.640 -0.001 0.000 0.204 203 D C 1.125 177.420 176.300 -0.008 0.000 0.964 203 D CA 1.612 55.604 54.000 -0.014 0.000 0.846 203 D CB -0.149 40.641 40.800 -0.017 0.000 0.962 203 D HN 0.717 nan 8.370 nan 0.000 0.490 207 D N 0.291 120.685 120.400 -0.010 0.000 2.453 207 D HA 0.550 5.189 4.640 -0.001 0.000 0.223 207 D C 0.123 176.417 176.300 -0.011 0.000 1.183 207 D CA 0.250 54.243 54.000 -0.013 0.000 0.933 207 D CB 0.568 41.358 40.800 -0.017 0.000 1.038 207 D HN 0.705 nan 8.370 nan 0.000 0.513 208 A N 2.039 124.856 122.820 -0.007 0.000 2.318 208 A HA 0.841 5.160 4.320 -0.001 0.000 0.324 208 A C 0.664 178.247 177.584 -0.001 0.000 1.170 208 A CA -0.223 51.815 52.037 0.002 0.000 0.810 208 A CB 1.125 20.127 19.000 0.002 0.000 1.198 208 A HN 0.797 nan 8.150 nan 0.000 0.484 209 T N -0.619 113.931 114.554 -0.007 0.000 2.942 209 T HA 0.799 5.148 4.350 -0.001 0.000 0.289 209 T C -0.535 174.122 174.700 -0.071 0.000 1.044 209 T CA -0.487 61.575 62.100 -0.064 0.000 1.023 209 T CB 1.236 70.048 68.868 -0.092 0.000 1.123 209 T HN 1.279 nan 8.240 nan 0.000 0.512 210 Y N -0.691 119.468 120.300 -0.235 0.000 2.615 210 Y HA 0.775 5.324 4.550 -0.001 0.000 0.341 210 Y C -1.036 174.690 175.900 -0.289 0.000 1.089 210 Y CA -1.180 56.707 58.100 -0.356 0.000 1.049 210 Y CB 1.188 39.443 38.460 -0.341 0.000 1.296 210 Y HN 0.861 nan 8.280 nan 0.000 0.470 211 D N 0.210 120.520 120.400 -0.150 0.000 3.096 211 D HA 0.277 4.917 4.640 -0.001 0.000 0.277 211 D C 0.273 176.449 176.300 -0.208 0.000 1.256 211 D CA -0.600 53.183 54.000 -0.361 0.000 1.044 211 D CB 0.047 40.581 40.800 -0.443 0.000 1.318 211 D HN 0.315 nan 8.370 nan 0.000 0.622 212 F N 0.222 120.082 119.950 -0.151 0.000 2.269 212 F HA 0.092 4.619 4.527 -0.001 0.000 0.301 212 F C 2.089 177.759 175.800 -0.217 0.000 1.082 212 F CA 0.802 58.547 58.000 -0.424 0.000 1.360 212 F CB -0.804 37.703 39.000 -0.821 0.000 1.041 212 F HN 0.131 nan 8.300 nan 0.000 0.512 213 K N 0.416 120.882 120.400 0.111 0.000 2.280 213 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 213 K C 2.203 178.907 176.600 0.173 0.000 1.047 213 K CA 1.379 57.764 56.287 0.164 0.000 0.942 213 K CB -0.395 32.217 32.500 0.188 0.000 0.739 213 K HN 0.364 nan 8.250 nan 0.000 0.457 214 S N 1.201 116.976 115.700 0.126 0.000 2.399 214 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 214 S C 1.408 176.121 174.600 0.189 0.000 1.022 214 S CA 1.246 59.502 58.200 0.093 0.000 0.983 214 S CB -0.154 63.026 63.200 -0.032 0.000 0.803 214 S HN 0.175 nan 8.310 nan 0.000 0.480 215 D N 1.853 122.391 120.400 0.230 0.000 2.219 215 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 215 D C 1.801 178.237 176.300 0.228 0.000 0.970 215 D CA 0.691 54.841 54.000 0.251 0.000 0.851 215 D CB -0.276 40.744 40.800 0.366 0.000 0.943 215 D HN 0.436 nan 8.370 nan 0.000 0.488 216 L N -0.419 120.948 121.223 0.239 0.000 2.240 216 L HA -0.023 4.317 4.340 -0.001 0.000 0.211 216 L C 2.443 179.389 176.870 0.127 0.000 1.106 216 L CA 0.379 55.320 54.840 0.168 0.000 0.793 216 L CB -0.260 41.893 42.059 0.157 0.000 0.927 216 L HN 0.174 nan 8.230 nan 0.000 0.446 217 W N 1.296 122.607 121.300 0.018 0.000 2.378 217 W HA -0.175 4.484 4.660 -0.001 0.000 0.313 217 W C 2.340 178.872 176.519 0.022 0.000 1.197 217 W CA 1.749 59.088 57.345 -0.011 0.000 1.304 217 W CB -0.261 29.191 29.460 -0.013 0.000 1.148 217 W HN 0.091 nan 8.180 nan 0.000 0.494 218 S N 1.497 117.398 115.700 0.335 0.000 2.383 218 S HA -0.247 4.223 4.470 -0.001 0.000 0.229 218 S C 1.727 176.436 174.600 0.181 0.000 1.030 218 S CA 1.637 60.019 58.200 0.303 0.000 1.002 218 S CB -0.828 62.538 63.200 0.276 0.000 0.829 218 S HN 0.295 nan 8.310 nan 0.000 0.467 219 L N 2.143 123.427 121.223 0.102 0.000 2.046 219 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 219 L C 2.219 179.116 176.870 0.044 0.000 1.077 219 L CA 2.058 56.950 54.840 0.085 0.000 0.747 219 L CB -1.349 40.771 42.059 0.101 0.000 0.896 219 L HN 0.279 nan 8.230 nan 0.000 0.432 220 G N -0.021 108.707 108.800 -0.120 0.000 2.422 220 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 220 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 220 G C 1.489 176.234 174.900 -0.258 0.000 1.146 220 G CA 0.973 45.900 45.100 -0.288 0.000 0.769 220 G HN 0.394 nan 8.290 nan 0.000 0.547 221 I N 1.470 121.903 120.570 -0.229 0.000 2.353 221 I HA -0.072 4.097 4.170 -0.001 0.000 0.248 221 I C 2.788 178.933 176.117 0.047 0.000 1.119 221 I CA 1.292 62.490 61.300 -0.170 0.000 1.417 221 I CB -1.525 36.368 38.000 -0.178 0.000 1.078 221 I HN 0.100 nan 8.210 nan 0.000 0.421 222 T N 1.454 116.145 114.554 0.229 0.000 2.821 222 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 222 T C 2.127 176.927 174.700 0.166 0.000 1.046 222 T CA 1.317 63.583 62.100 0.278 0.000 1.139 222 T CB -0.213 68.775 68.868 0.200 0.000 0.871 222 T HN 0.417 nan 8.240 nan 0.000 0.454 223 A N 1.358 124.261 122.820 0.138 0.000 1.877 223 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 223 A C 2.283 179.926 177.584 0.100 0.000 1.186 223 A CA 1.214 53.364 52.037 0.189 0.000 0.620 223 A CB -0.800 18.386 19.000 0.309 0.000 0.822 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 I N -0.610 119.936 120.570 -0.040 0.000 2.286 224 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 224 I C 2.559 178.644 176.117 -0.054 0.000 1.115 224 I CA 1.687 62.908 61.300 -0.131 0.000 1.392 224 I CB -0.279 37.592 38.000 -0.215 0.000 1.065 224 I HN 0.554 nan 8.210 nan 0.000 0.418 225 E N 1.069 121.278 120.200 0.014 0.000 2.110 225 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 225 E C 2.342 178.996 176.600 0.090 0.000 0.988 225 E CA 1.346 57.792 56.400 0.077 0.000 0.804 225 E CB 0.007 29.846 29.700 0.232 0.000 0.745 225 E HN 0.440 nan 8.360 nan 0.000 0.458 226 M N -0.164 119.494 119.600 0.097 0.000 2.200 226 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 226 M C 2.372 178.722 176.300 0.083 0.000 1.066 226 M CA 1.264 56.626 55.300 0.103 0.000 1.127 226 M CB 0.037 32.704 32.600 0.111 0.000 1.379 226 M HN 0.196 nan 8.290 nan 0.000 0.420 227 A N -0.040 122.787 122.820 0.011 0.000 1.930 227 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 227 A C 1.916 179.588 177.584 0.148 0.000 1.176 227 A CA 1.524 53.507 52.037 -0.090 0.000 0.632 227 A CB -0.288 18.381 19.000 -0.552 0.000 0.819 227 A HN 0.395 nan 8.150 nan 0.000 0.445 228 E N -2.476 117.771 120.200 0.079 0.000 2.473 228 E HA 0.358 4.708 4.350 -0.001 0.000 0.204 228 E C 1.260 177.906 176.600 0.076 0.000 0.994 228 E CA 0.650 57.114 56.400 0.106 0.000 0.945 228 E CB 0.357 30.081 29.700 0.041 0.000 0.990 228 E HN 1.484 nan 8.360 nan 0.000 0.493 229 G N 0.214 109.055 108.800 0.070 0.000 2.213 229 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.236 229 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.236 229 G C 0.320 175.245 174.900 0.040 0.000 0.991 229 G CA 0.126 45.264 45.100 0.063 0.000 0.629 229 G HN 1.145 nan 8.290 nan 0.000 0.517 230 A N -0.111 122.711 122.820 0.004 0.000 2.604 230 A HA 0.851 5.170 4.320 -0.001 0.000 0.295 230 A C -2.936 174.568 177.584 -0.134 0.000 1.067 230 A CA -0.579 51.428 52.037 -0.050 0.000 0.683 230 A CB 1.855 20.802 19.000 -0.088 0.000 1.281 230 A HN 0.319 nan 8.150 nan 0.000 0.407 231 P HA 0.408 nan 4.420 nan 0.000 0.274 231 P C -2.742 174.343 177.300 -0.358 0.000 1.237 231 P CA -1.181 61.656 63.100 -0.437 0.000 0.793 231 P CB -0.400 30.713 31.700 -0.978 0.000 0.977 232 P HA 0.097 nan 4.420 nan 0.000 0.266 232 P C 0.459 177.665 177.300 -0.156 0.000 1.195 232 P CA 0.309 63.301 63.100 -0.180 0.000 0.768 232 P CB 0.025 31.642 31.700 -0.137 0.000 0.838 233 L N -0.328 120.831 121.223 -0.106 0.000 4.759 233 L HA -0.304 4.035 4.340 -0.001 0.000 0.419 233 L C 1.758 178.537 176.870 -0.152 0.000 1.093 233 L CA 0.609 55.430 54.840 -0.031 0.000 1.037 233 L CB -2.904 39.216 42.059 0.102 0.000 2.095 233 L HN 0.517 nan 8.230 nan 0.000 0.739 234 C N -1.638 117.409 119.300 -0.421 0.000 2.413 234 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 234 C C 2.430 177.206 174.990 -0.357 0.000 1.265 234 C CA 1.397 59.984 59.018 -0.718 0.000 1.752 234 C CB -1.689 25.730 27.740 -0.536 0.000 1.998 234 C HN 0.692 nan 8.230 nan 0.000 0.489 235 D N 0.583 120.884 120.400 -0.164 0.000 2.350 235 D HA 0.228 4.868 4.640 -0.001 0.000 0.216 235 D C 1.029 177.334 176.300 0.009 0.000 0.968 235 D CA 1.011 54.974 54.000 -0.062 0.000 0.894 235 D CB -0.277 40.499 40.800 -0.040 0.000 0.909 235 D HN 0.734 nan 8.370 nan 0.000 0.520 236 M N -0.315 119.317 119.600 0.054 0.000 2.444 236 M HA 0.281 4.760 4.480 -0.001 0.000 0.319 236 M C 0.300 176.734 176.300 0.223 0.000 1.183 236 M CA -0.847 54.538 55.300 0.142 0.000 1.032 236 M CB 1.731 34.425 32.600 0.156 0.000 1.569 236 M HN 0.204 nan 8.290 nan 0.000 0.468 237 H N 2.202 121.341 119.070 0.116 0.000 2.815 237 H HA 0.071 4.627 4.556 -0.001 0.000 0.350 237 H C -1.963 173.422 175.328 0.096 0.000 1.080 237 H CA -0.768 55.342 56.048 0.104 0.000 1.433 237 H CB 1.095 30.888 29.762 0.051 0.000 1.432 237 H HN 0.320 nan 8.280 nan 0.000 0.592 238 P HA -0.201 nan 4.420 nan 0.000 0.217 238 P C 1.794 179.100 177.300 0.009 0.000 1.148 238 P CA 1.267 64.251 63.100 -0.193 0.000 0.828 238 P CB 0.207 31.736 31.700 -0.286 0.000 0.783 239 M N -1.540 118.232 119.600 0.287 0.000 2.159 239 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 239 M C 2.279 178.671 176.300 0.153 0.000 1.063 239 M CA 1.610 57.030 55.300 0.199 0.000 1.110 239 M CB -1.251 31.452 32.600 0.172 0.000 1.374 239 M HN -0.079 nan 8.290 nan 0.000 0.411 240 R N 0.240 120.850 120.500 0.184 0.000 2.090 240 R HA -0.006 4.334 4.340 -0.001 0.000 0.228 240 R C 2.167 178.583 176.300 0.192 0.000 1.110 240 R CA 1.386 57.592 56.100 0.176 0.000 0.973 240 R CB -0.131 30.259 30.300 0.151 0.000 0.869 240 R HN 0.290 nan 8.270 nan 0.000 0.440 241 A N 0.830 123.730 122.820 0.134 0.000 1.898 241 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 241 A C 2.128 179.728 177.584 0.027 0.000 1.181 241 A CA 1.054 53.140 52.037 0.081 0.000 0.620 241 A CB -0.576 18.427 19.000 0.006 0.000 0.819 241 A HN 0.353 nan 8.150 nan 0.000 0.442 242 L N -1.956 119.271 121.223 0.008 0.000 2.042 242 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 242 L C 2.476 179.376 176.870 0.051 0.000 1.076 242 L CA 1.836 56.676 54.840 -0.000 0.000 0.749 242 L CB -0.423 41.638 42.059 0.003 0.000 0.893 242 L HN 0.541 nan 8.230 nan 0.000 0.432 243 F N -0.420 119.512 119.950 -0.030 0.000 2.113 243 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 243 F C 2.085 177.872 175.800 -0.022 0.000 1.103 243 F CA 1.351 59.336 58.000 -0.025 0.000 1.248 243 F CB -0.047 38.946 39.000 -0.013 0.000 0.999 243 F HN -0.113 nan 8.300 nan 0.000 0.475 244 L N 0.303 121.498 121.223 -0.046 0.000 2.109 244 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 244 L C 2.331 179.129 176.870 -0.121 0.000 1.086 244 L CA 1.346 56.117 54.840 -0.116 0.000 0.760 244 L CB -1.235 40.846 42.059 0.038 0.000 0.910 244 L HN 0.172 nan 8.230 nan 0.000 0.437 245 I N 0.391 120.917 120.570 -0.073 0.000 2.113 245 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 245 I C -0.385 175.647 176.117 -0.141 0.000 1.064 245 I CA 1.740 63.001 61.300 -0.065 0.000 1.320 245 I CB -1.561 36.402 38.000 -0.060 0.000 1.028 245 I HN 0.230 nan 8.210 nan 0.000 0.406 246 P HA -0.055 nan 4.420 nan 0.000 0.225 246 P C 1.407 178.595 177.300 -0.186 0.000 1.156 246 P CA 1.288 64.263 63.100 -0.207 0.000 0.787 246 P CB 0.046 31.623 31.700 -0.204 0.000 0.802 247 R N -1.467 118.898 120.500 -0.226 0.000 2.087 247 R HA 0.114 4.454 4.340 -0.001 0.000 0.216 247 R C 0.625 176.850 176.300 -0.125 0.000 1.114 247 R CA 0.239 56.209 56.100 -0.217 0.000 1.002 247 R CB -0.308 29.766 30.300 -0.376 0.000 0.903 247 R HN 0.143 nan 8.270 nan 0.000 0.445 248 N N 1.935 120.577 118.700 -0.095 0.000 2.453 248 N HA 0.074 4.814 4.740 -0.001 0.000 0.253 248 N C -2.389 173.117 175.510 -0.007 0.000 1.252 248 N CA -1.126 51.901 53.050 -0.038 0.000 0.917 248 N CB 0.226 38.704 38.487 -0.014 0.000 1.117 248 N HN 0.024 nan 8.380 nan 0.000 0.442 249 P HA 0.105 nan 4.420 nan 0.000 0.274 249 P C -0.877 176.453 177.300 0.049 0.000 1.237 249 P CA -0.447 62.664 63.100 0.019 0.000 0.793 249 P CB 0.335 32.035 31.700 0.001 0.000 0.977 250 A N 3.703 126.573 122.820 0.083 0.000 2.591 250 A HA 0.154 4.474 4.320 -0.001 0.000 0.244 250 A C -1.681 175.876 177.584 -0.046 0.000 1.031 250 A CA -0.409 51.681 52.037 0.087 0.000 0.767 250 A CB -1.849 17.181 19.000 0.050 0.000 0.942 250 A HN 0.431 nan 8.150 nan 0.000 0.514 251 P HA 0.519 nan 4.420 nan 0.000 0.270 251 P C 0.262 177.439 177.300 -0.205 0.000 1.223 251 P CA 0.258 63.268 63.100 -0.150 0.000 0.785 251 P CB 0.407 32.000 31.700 -0.178 0.000 0.923 252 R N 0.563 120.957 120.500 -0.177 0.000 2.855 252 R HA 0.606 4.945 4.340 -0.001 0.000 0.266 252 R C -0.741 175.444 176.300 -0.192 0.000 1.034 252 R CA -0.912 55.069 56.100 -0.197 0.000 0.944 252 R CB 0.078 30.297 30.300 -0.135 0.000 1.219 252 R HN 0.464 nan 8.270 nan 0.000 0.474 253 L N 2.162 123.250 121.223 -0.224 0.000 2.410 253 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 253 L C 2.312 179.180 176.870 -0.003 0.000 1.152 253 L CA 0.297 55.037 54.840 -0.167 0.000 0.855 253 L CB 0.935 42.821 42.059 -0.288 0.000 1.129 253 L HN 1.125 nan 8.230 nan 0.000 0.463 254 K N 2.346 122.776 120.400 0.051 0.000 2.057 254 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 254 K C 1.222 177.881 176.600 0.099 0.000 1.049 254 K CA 1.525 57.849 56.287 0.062 0.000 0.931 254 K CB -0.264 32.268 32.500 0.054 0.000 0.714 254 K HN 0.599 nan 8.250 nan 0.000 0.440 255 S N -0.628 115.191 115.700 0.198 0.000 2.610 255 S HA 0.468 4.938 4.470 -0.001 0.000 0.273 255 S C 1.277 175.948 174.600 0.118 0.000 1.274 255 S CA 0.308 58.575 58.200 0.111 0.000 1.023 255 S CB 1.473 64.675 63.200 0.003 0.000 0.962 255 S HN 0.634 nan 8.310 nan 0.000 0.523 256 K N 3.010 123.418 120.400 0.012 0.000 2.393 256 K HA 0.126 4.446 4.320 -0.001 0.000 0.193 256 K C 1.629 178.209 176.600 -0.033 0.000 1.026 256 K CA 0.991 57.287 56.287 0.016 0.000 1.064 256 K CB -0.625 31.875 32.500 -0.001 0.000 0.833 256 K HN 0.854 nan 8.250 nan 0.000 0.521 257 K N -0.864 119.431 120.400 -0.175 0.000 2.211 257 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 257 K C 0.019 176.473 176.600 -0.243 0.000 1.050 257 K CA 0.124 56.243 56.287 -0.279 0.000 0.945 257 K CB -0.314 31.925 32.500 -0.435 0.000 0.732 257 K HN 0.511 nan 8.250 nan 0.000 0.451 258 W N 3.495 124.838 121.300 0.072 0.000 2.158 258 W HA 0.041 4.701 4.660 -0.001 0.000 0.339 258 W C 0.839 177.433 176.519 0.124 0.000 1.294 258 W CA -0.623 56.812 57.345 0.151 0.000 1.231 258 W CB 0.457 30.039 29.460 0.204 0.000 1.143 258 W HN 0.038 nan 8.180 nan 0.000 0.571 259 S N 1.182 117.135 115.700 0.422 0.000 2.576 259 S HA 0.248 4.718 4.470 -0.001 0.000 0.272 259 S C 1.247 175.989 174.600 0.237 0.000 1.352 259 S CA 0.004 58.372 58.200 0.280 0.000 1.021 259 S CB 1.221 64.593 63.200 0.287 0.000 0.887 259 S HN 0.673 nan 8.310 nan 0.000 0.542 260 K N 1.385 121.884 120.400 0.166 0.000 2.148 260 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 260 K C 2.569 179.261 176.600 0.153 0.000 1.050 260 K CA 1.942 58.304 56.287 0.125 0.000 0.942 260 K CB -1.942 30.615 32.500 0.096 0.000 0.724 260 K HN 0.957 nan 8.250 nan 0.000 0.446 261 K N 0.208 120.737 120.400 0.215 0.000 2.057 261 K HA 0.052 4.372 4.320 -0.001 0.000 0.207 261 K C 2.061 178.828 176.600 0.279 0.000 1.049 261 K CA 1.542 58.013 56.287 0.308 0.000 0.931 261 K CB -0.961 31.761 32.500 0.370 0.000 0.714 261 K HN 0.617 nan 8.250 nan 0.000 0.440 262 F N 1.155 121.044 119.950 -0.102 0.000 2.146 262 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 262 F C 2.756 178.362 175.800 -0.323 0.000 1.096 262 F CA 1.228 58.852 58.000 -0.628 0.000 1.275 262 F CB 0.243 38.977 39.000 -0.444 0.000 1.008 262 F HN 0.284 nan 8.300 nan 0.000 0.480 263 Q N 0.253 119.942 119.800 -0.185 0.000 2.084 263 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 263 Q C 2.570 178.476 176.000 -0.157 0.000 0.978 263 Q CA 1.752 57.411 55.803 -0.241 0.000 0.844 263 Q CB -0.489 28.202 28.738 -0.078 0.000 0.898 263 Q HN 0.642 nan 8.270 nan 0.000 0.426 264 S N 0.547 116.250 115.700 0.005 0.000 2.383 264 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 264 S C 1.634 176.264 174.600 0.050 0.000 1.026 264 S CA 1.026 59.291 58.200 0.109 0.000 0.981 264 S CB -0.481 62.885 63.200 0.278 0.000 0.818 264 S HN 0.305 nan 8.310 nan 0.000 0.472 265 F N 1.806 121.603 119.950 -0.255 0.000 2.075 265 F HA -0.063 4.464 4.527 -0.001 0.000 0.297 265 F C 1.946 177.510 175.800 -0.393 0.000 1.113 265 F CA 1.301 58.942 58.000 -0.598 0.000 1.218 265 F CB -0.356 38.303 39.000 -0.567 0.000 0.984 265 F HN 0.243 nan 8.300 nan 0.000 0.472 266 I N 0.676 120.939 120.570 -0.511 0.000 2.208 266 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 266 I C 2.556 178.385 176.117 -0.478 0.000 1.097 266 I CA 1.985 62.940 61.300 -0.575 0.000 1.363 266 I CB -0.626 37.013 38.000 -0.602 0.000 1.051 266 I HN 0.369 nan 8.210 nan 0.000 0.413 267 E N 0.579 120.576 120.200 -0.337 0.000 2.153 267 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 267 E C 2.031 178.512 176.600 -0.198 0.000 0.988 267 E CA 1.722 57.986 56.400 -0.226 0.000 0.811 267 E CB -0.085 29.534 29.700 -0.134 0.000 0.746 267 E HN 0.339 nan 8.360 nan 0.000 0.466 268 S N -0.043 115.517 115.700 -0.234 0.000 2.387 268 S HA -0.106 4.364 4.470 -0.001 0.000 0.226 268 S C 2.049 176.510 174.600 -0.233 0.000 1.026 268 S CA 0.891 58.986 58.200 -0.174 0.000 0.972 268 S CB -0.289 62.831 63.200 -0.132 0.000 0.814 268 S HN 0.451 nan 8.310 nan 0.000 0.477 269 C N 1.293 120.331 119.300 -0.436 0.000 2.462 269 C HA 0.128 4.587 4.460 -0.001 0.000 0.278 269 C C 1.435 176.273 174.990 -0.254 0.000 1.253 269 C CA 0.298 59.079 59.018 -0.394 0.000 1.713 269 C CB -1.146 26.223 27.740 -0.618 0.000 2.049 269 C HN 0.467 nan 8.230 nan 0.000 0.477 270 L N 1.826 122.817 121.223 -0.387 0.000 2.583 270 L HA 0.250 4.590 4.340 -0.001 0.000 0.239 270 L C -0.625 176.216 176.870 -0.048 0.000 1.347 270 L CA 0.044 54.600 54.840 -0.474 0.000 1.246 270 L CB -0.610 40.982 42.059 -0.778 0.000 1.496 270 L HN 0.095 nan 8.230 nan 0.000 0.413 271 V N 1.453 121.464 119.914 0.163 0.000 2.328 271 V HA 0.144 4.263 4.120 -0.001 0.000 0.278 271 V C 1.156 177.429 176.094 0.299 0.000 1.021 271 V CA -0.574 61.828 62.300 0.170 0.000 0.838 271 V CB 1.495 33.371 31.823 0.087 0.000 0.999 271 V HN 0.539 nan 8.190 nan 0.000 0.447 272 K N 2.552 123.111 120.400 0.265 0.000 2.044 272 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 272 K C 1.071 177.699 176.600 0.045 0.000 1.049 272 K CA 1.342 57.699 56.287 0.116 0.000 0.927 272 K CB -0.045 32.488 32.500 0.054 0.000 0.713 272 K HN 0.592 nan 8.250 nan 0.000 0.443 273 N N 1.354 120.085 118.700 0.052 0.000 2.402 273 N HA -0.067 4.673 4.740 -0.001 0.000 0.259 273 N C 0.892 176.419 175.510 0.027 0.000 1.167 273 N CA 0.113 53.174 53.050 0.019 0.000 0.949 273 N CB 0.347 38.822 38.487 -0.020 0.000 1.212 273 N HN 0.249 nan 8.380 nan 0.000 0.493 274 H N 1.946 121.013 119.070 -0.005 0.000 2.456 274 H HA -0.118 4.437 4.556 -0.001 0.000 0.296 274 H C 1.262 176.602 175.328 0.021 0.000 1.079 274 H CA 1.630 57.688 56.048 0.016 0.000 1.322 274 H CB -0.354 29.409 29.762 0.001 0.000 1.388 274 H HN 0.532 nan 8.280 nan 0.000 0.538 275 S N 0.170 115.550 115.700 -0.534 0.000 2.419 275 S HA -0.156 4.313 4.470 -0.001 0.000 0.233 275 S C 2.279 176.809 174.600 -0.118 0.000 1.016 275 S CA 1.453 59.456 58.200 -0.329 0.000 0.974 275 S CB -0.669 62.338 63.200 -0.322 0.000 0.786 275 S HN 0.744 nan 8.310 nan 0.000 0.492 276 Q N 0.693 120.448 119.800 -0.074 0.000 2.392 276 Q HA 0.364 4.703 4.340 -0.001 0.000 0.203 276 Q C 1.221 177.232 176.000 0.018 0.000 0.917 276 Q CA 0.021 55.812 55.803 -0.019 0.000 0.939 276 Q CB -0.453 28.277 28.738 -0.015 0.000 1.063 276 Q HN 0.717 nan 8.270 nan 0.000 0.516 277 R N 1.507 122.032 120.500 0.042 0.000 2.438 277 R HA 0.296 4.635 4.340 -0.001 0.000 0.287 277 R C -2.493 173.852 176.300 0.074 0.000 1.077 277 R CA -1.704 54.441 56.100 0.075 0.000 1.034 277 R CB 0.639 31.019 30.300 0.132 0.000 0.993 277 R HN 0.186 nan 8.270 nan 0.000 0.459 278 P HA 0.095 nan 4.420 nan 0.000 0.274 278 P C -1.067 176.298 177.300 0.107 0.000 1.231 278 P CA -0.225 62.925 63.100 0.083 0.000 0.790 278 P CB 0.953 32.704 31.700 0.086 0.000 0.951 279 A N 1.530 124.419 122.820 0.114 0.000 2.310 279 A HA 0.266 4.585 4.320 -0.001 0.000 0.260 279 A C 1.495 179.170 177.584 0.151 0.000 1.112 279 A CA 0.251 52.371 52.037 0.138 0.000 0.804 279 A CB -0.926 18.147 19.000 0.122 0.000 1.081 279 A HN 0.593 nan 8.150 nan 0.000 0.499 280 T N 0.199 114.863 114.554 0.183 0.000 2.684 280 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 280 T C 2.150 176.927 174.700 0.129 0.000 1.036 280 T CA 2.207 64.413 62.100 0.177 0.000 1.148 280 T CB -0.758 68.238 68.868 0.213 0.000 0.863 280 T HN 0.950 nan 8.240 nan 0.000 0.436 281 E N 1.728 121.991 120.200 0.105 0.000 2.153 281 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 281 E C 2.001 178.663 176.600 0.102 0.000 0.988 281 E CA 1.406 57.859 56.400 0.089 0.000 0.811 281 E CB -0.991 28.750 29.700 0.068 0.000 0.746 281 E HN 0.764 nan 8.360 nan 0.000 0.466 282 Q N -0.695 119.172 119.800 0.112 0.000 2.049 282 Q HA 0.143 4.483 4.340 -0.001 0.000 0.198 282 Q C 2.493 178.593 176.000 0.166 0.000 0.971 282 Q CA 1.045 56.921 55.803 0.121 0.000 0.833 282 Q CB -0.036 28.768 28.738 0.109 0.000 0.896 282 Q HN 0.481 nan 8.270 nan 0.000 0.434 283 L N 0.071 121.402 121.223 0.180 0.000 2.201 283 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 283 L C 2.345 179.385 176.870 0.285 0.000 1.105 283 L CA 0.772 55.759 54.840 0.246 0.000 0.775 283 L CB -0.077 42.107 42.059 0.208 0.000 0.913 283 L HN 0.372 nan 8.230 nan 0.000 0.440 284 M N -0.679 119.038 119.600 0.196 0.000 2.229 284 M HA -0.199 4.280 4.480 -0.001 0.000 0.264 284 M C 1.863 178.252 176.300 0.149 0.000 1.063 284 M CA 1.662 57.053 55.300 0.152 0.000 1.114 284 M CB 0.089 32.752 32.600 0.104 0.000 1.387 284 M HN -0.024 nan 8.290 nan 0.000 0.420 285 K N -1.124 119.369 120.400 0.156 0.000 2.459 285 K HA -0.043 4.277 4.320 -0.001 0.000 0.193 285 K C 0.415 177.113 176.600 0.164 0.000 1.030 285 K CA -0.014 56.351 56.287 0.130 0.000 1.026 285 K CB -0.181 32.379 32.500 0.100 0.000 0.809 285 K HN 0.294 nan 8.250 nan 0.000 0.504 286 H N 1.416 120.577 119.070 0.151 0.000 2.848 286 H HA 0.008 4.564 4.556 -0.001 0.000 0.341 286 H C -1.961 173.468 175.328 0.169 0.000 1.060 286 H CA -1.435 54.729 56.048 0.193 0.000 1.444 286 H CB 1.385 31.341 29.762 0.324 0.000 1.446 286 H HN -0.128 nan 8.280 nan 0.000 0.583 287 P HA -0.218 nan 4.420 nan 0.000 0.217 287 P C 1.399 178.846 177.300 0.245 0.000 1.148 287 P CA 1.175 64.320 63.100 0.076 0.000 0.834 287 P CB -0.189 31.498 31.700 -0.021 0.000 0.783 288 F N -0.256 119.905 119.950 0.351 0.000 2.171 288 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 288 F C 1.855 177.631 175.800 -0.040 0.000 1.090 288 F CA 1.392 59.479 58.000 0.144 0.000 1.293 288 F CB -0.317 38.744 39.000 0.102 0.000 1.013 288 F HN -0.216 nan 8.300 nan 0.000 0.486 289 I N 0.410 120.964 120.570 -0.026 0.000 2.429 289 I HA -0.036 4.134 4.170 -0.001 0.000 0.247 289 I C 2.842 178.923 176.117 -0.060 0.000 1.099 289 I CA 1.366 62.581 61.300 -0.143 0.000 1.422 289 I CB -1.961 36.027 38.000 -0.020 0.000 1.112 289 I HN 0.108 nan 8.210 nan 0.000 0.430 290 R N 0.938 121.456 120.500 0.031 0.000 2.092 290 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 290 R C 0.591 176.894 176.300 0.006 0.000 1.119 290 R CA 1.469 57.587 56.100 0.029 0.000 0.970 290 R CB -1.344 28.990 30.300 0.056 0.000 0.864 290 R HN 0.388 nan 8.270 nan 0.000 0.440 291 D N 1.176 121.577 120.400 0.001 0.000 2.518 291 D HA 0.182 4.822 4.640 -0.001 0.000 0.230 291 D C -0.779 175.498 176.300 -0.038 0.000 1.138 291 D CA 0.008 54.005 54.000 -0.004 0.000 0.964 291 D CB 0.879 41.692 40.800 0.021 0.000 1.011 291 D HN 0.509 nan 8.370 nan 0.000 0.517 292 Q N 1.592 121.366 119.800 -0.043 0.000 2.788 292 Q HA 0.180 4.519 4.340 -0.001 0.000 0.261 292 Q C -1.532 174.453 176.000 -0.025 0.000 1.029 292 Q CA -1.372 54.400 55.803 -0.052 0.000 0.848 292 Q CB 1.873 30.572 28.738 -0.065 0.000 1.185 292 Q HN 0.195 nan 8.270 nan 0.000 0.482 293 P HA -0.067 nan 4.420 nan 0.000 0.225 293 P C 0.409 177.700 177.300 -0.016 0.000 1.156 293 P CA 0.851 63.944 63.100 -0.011 0.000 0.787 293 P CB 0.454 32.152 31.700 -0.004 0.000 0.802 294 N N 0.481 119.169 118.700 -0.020 0.000 2.451 294 N HA 0.003 4.742 4.740 -0.001 0.000 0.264 294 N C 1.292 176.772 175.510 -0.049 0.000 1.167 294 N CA -0.125 52.910 53.050 -0.025 0.000 0.898 294 N CB -0.386 38.094 38.487 -0.011 0.000 1.176 294 N HN 0.119 nan 8.380 nan 0.000 0.507 295 E N 0.012 120.178 120.200 -0.056 0.000 2.085 295 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 295 E C 1.673 178.175 176.600 -0.165 0.000 0.994 295 E CA 0.910 57.254 56.400 -0.094 0.000 0.801 295 E CB 0.217 29.899 29.700 -0.029 0.000 0.743 295 E HN 0.328 nan 8.360 nan 0.000 0.453 296 R N 0.290 120.726 120.500 -0.107 0.000 2.081 296 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 296 R C 2.340 178.566 176.300 -0.124 0.000 1.131 296 R CA 1.782 57.817 56.100 -0.109 0.000 0.960 296 R CB -0.119 30.143 30.300 -0.064 0.000 0.856 296 R HN 0.029 nan 8.270 nan 0.000 0.436 297 Q N -0.528 119.216 119.800 -0.094 0.000 2.123 297 Q HA 0.001 4.341 4.340 -0.001 0.000 0.199 297 Q C 1.955 177.901 176.000 -0.090 0.000 0.966 297 Q CA 1.350 57.112 55.803 -0.070 0.000 0.845 297 Q CB 0.017 28.738 28.738 -0.029 0.000 0.907 297 Q HN 0.208 nan 8.270 nan 0.000 0.439 298 V N 0.287 120.125 119.914 -0.127 0.000 2.343 298 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 298 V C 2.371 178.217 176.094 -0.413 0.000 1.051 298 V CA 2.034 64.235 62.300 -0.165 0.000 1.036 298 V CB -0.465 31.273 31.823 -0.141 0.000 0.654 298 V HN 0.328 nan 8.190 nan 0.000 0.451 299 R N -0.531 119.664 120.500 -0.508 0.000 2.081 299 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 299 R C 2.270 178.374 176.300 -0.327 0.000 1.131 299 R CA 1.657 57.432 56.100 -0.543 0.000 0.960 299 R CB -0.289 29.723 30.300 -0.480 0.000 0.856 299 R HN 0.444 nan 8.270 nan 0.000 0.436 300 I N 0.716 121.155 120.570 -0.218 0.000 2.226 300 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 300 I C 2.426 178.468 176.117 -0.126 0.000 1.100 300 I CA 1.447 62.664 61.300 -0.138 0.000 1.374 300 I CB -0.105 37.843 38.000 -0.087 0.000 1.057 300 I HN 0.261 nan 8.210 nan 0.000 0.413 301 Q N 0.094 119.826 119.800 -0.113 0.000 2.084 301 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 301 Q C 2.386 178.267 176.000 -0.199 0.000 0.978 301 Q CA 1.467 57.259 55.803 -0.018 0.000 0.844 301 Q CB -0.151 28.711 28.738 0.207 0.000 0.898 301 Q HN 0.498 nan 8.270 nan 0.000 0.426 302 L N 0.629 121.509 121.223 -0.571 0.000 2.046 302 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 302 L C 2.556 179.196 176.870 -0.383 0.000 1.077 302 L CA 1.189 55.552 54.840 -0.795 0.000 0.747 302 L CB -0.275 41.289 42.059 -0.824 0.000 0.896 302 L HN 0.173 nan 8.230 nan 0.000 0.432 303 K N 0.322 120.566 120.400 -0.259 0.000 2.057 303 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 303 K C 1.858 178.399 176.600 -0.099 0.000 1.049 303 K CA 1.884 58.080 56.287 -0.151 0.000 0.931 303 K CB -0.272 32.154 32.500 -0.122 0.000 0.714 303 K HN 0.478 nan 8.250 nan 0.000 0.440 304 D N -1.180 119.171 120.400 -0.081 0.000 2.144 304 D HA -0.188 4.452 4.640 -0.001 0.000 0.200 304 D C 1.878 178.177 176.300 -0.002 0.000 0.978 304 D CA 1.789 55.774 54.000 -0.026 0.000 0.833 304 D CB -1.138 39.662 40.800 0.000 0.000 0.961 304 D HN 0.681 nan 8.370 nan 0.000 0.470 305 H N -1.178 117.887 119.070 -0.009 0.000 2.389 305 H HA 0.259 4.815 4.556 -0.001 0.000 0.299 305 H C 2.706 178.040 175.328 0.010 0.000 1.081 305 H CA 2.886 58.962 56.048 0.047 0.000 1.345 305 H CB -0.852 28.971 29.762 0.102 0.000 1.393 305 H HN 0.794 nan 8.280 nan 0.000 0.520 306 I N 1.599 122.142 120.570 -0.046 0.000 2.202 306 I HA 0.007 4.176 4.170 -0.001 0.000 0.242 306 I C 2.519 178.628 176.117 -0.014 0.000 1.091 306 I CA 2.586 63.863 61.300 -0.038 0.000 1.368 306 I CB -1.838 36.120 38.000 -0.071 0.000 1.058 306 I HN 0.815 nan 8.210 nan 0.000 0.410 307 D N -0.117 120.274 120.400 -0.015 0.000 2.144 307 D HA -0.209 4.430 4.640 -0.001 0.000 0.199 307 D C 2.331 178.637 176.300 0.010 0.000 0.984 307 D CA 1.326 55.325 54.000 -0.002 0.000 0.834 307 D CB -0.661 40.135 40.800 -0.005 0.000 0.955 307 D HN 0.717 nan 8.370 nan 0.000 0.465 308 R N -0.277 120.233 120.500 0.017 0.000 2.148 308 R HA -0.029 4.310 4.340 -0.001 0.000 0.227 308 R C 2.568 178.885 176.300 0.028 0.000 1.103 308 R CA 1.655 57.771 56.100 0.026 0.000 0.983 308 R CB -0.064 30.258 30.300 0.038 0.000 0.874 308 R HN 0.508 nan 8.270 nan 0.000 0.451 309 T N 0.208 114.777 114.554 0.027 0.000 2.894 309 T HA -0.021 4.328 4.350 -0.001 0.000 0.258 309 T C 2.277 176.992 174.700 0.024 0.000 1.043 309 T CA 1.472 63.588 62.100 0.028 0.000 1.141 309 T CB -0.146 68.740 68.868 0.029 0.000 0.873 309 T HN 0.317 nan 8.240 nan 0.000 0.449 310 K N 1.821 122.234 120.400 0.021 0.000 2.057 310 K HA 0.044 4.364 4.320 -0.001 0.000 0.207 310 K C 2.562 179.176 176.600 0.024 0.000 1.049 310 K CA 2.005 58.307 56.287 0.025 0.000 0.931 310 K CB -1.539 30.976 32.500 0.025 0.000 0.714 310 K HN 0.615 nan 8.250 nan 0.000 0.440 311 K N 0.415 120.828 120.400 0.021 0.000 1.984 311 K HA 0.102 4.422 4.320 -0.001 0.000 0.209 311 K C 2.120 178.732 176.600 0.020 0.000 1.046 311 K CA 1.766 58.065 56.287 0.020 0.000 0.934 311 K CB -1.373 31.137 32.500 0.017 0.000 0.717 311 K HN 0.803 nan 8.250 nan 0.000 0.438 312 K N 1.432 121.844 120.400 0.021 0.000 2.110 312 K HA 0.567 4.886 4.320 -0.001 0.000 0.260 312 K C 0.672 177.285 176.600 0.022 0.000 1.126 312 K CA 1.006 57.306 56.287 0.022 0.000 1.005 312 K CB -2.004 30.510 32.500 0.023 0.000 1.336 312 K HN 1.540 nan 8.250 nan 0.000 0.369 313 R N 0.000 120.513 120.500 0.021 0.000 2.786 313 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 313 R CA 0.000 56.113 56.100 0.022 0.000 0.921 313 R CB 0.000 30.313 30.300 0.021 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535