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 3nxk_1_D DATA FIRST_RESID 4 DATA SEQUENCE AKSRIAILGT GGTIAGFIDS TIATTGXXXG AIDIDVLIKA VPQIRDLADI DATA SEQUENCE SWEQIANIDS SNXCDEIWLR LAKKIAKLFA EGIDGVVITH GTDTXEETAY DATA SEQUENCE FLNLTIKSDK PVVLVGAXRP STAISADGPK NLYNAVALVV NKEAKNKGVX DATA SEQUENCE VAINDKILSA RGVVKTHSLN VDAFSSPDFG DLGYIVDGKV FFYNNVIKAH DATA SEQUENCE TKNAPFDVSK LTSLPKVDIL YSYSNDGSGV AAKALFEHGT KGIVVAGSGA DATA SEQUENCE GSIHKNQKDV LKELLKKGLK VVVSSRVVAG CVAVSDSDEK LGFISAEDLN DATA SEQUENCE PQKARVLLXL ALTKTSDPKK IQEYFLKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.587 177.584 0.005 0.000 1.274 4 A CA 0.000 52.040 52.037 0.006 0.000 0.836 4 A CB 0.000 19.003 19.000 0.005 0.000 0.831 5 K N 1.182 121.587 120.400 0.007 0.000 2.185 5 K HA 0.548 4.867 4.320 -0.001 0.000 0.271 5 K C 0.253 176.858 176.600 0.009 0.000 1.013 5 K CA -0.236 56.055 56.287 0.007 0.000 0.943 5 K CB 0.980 33.485 32.500 0.009 0.000 0.998 5 K HN 0.653 nan 8.250 nan 0.000 0.468 6 S N 1.962 117.666 115.700 0.007 0.000 2.549 6 S HA 0.036 4.505 4.470 -0.001 0.000 0.286 6 S C -0.049 174.564 174.600 0.021 0.000 1.314 6 S CA -0.233 57.974 58.200 0.012 0.000 1.062 6 S CB 0.273 63.478 63.200 0.009 0.000 0.865 6 S HN 0.361 nan 8.310 nan 0.000 0.498 7 R N 2.315 122.833 120.500 0.031 0.000 2.220 7 R HA 0.305 4.644 4.340 -0.001 0.000 0.340 7 R C -0.634 175.699 176.300 0.055 0.000 1.076 7 R CA -0.195 55.929 56.100 0.039 0.000 0.920 7 R CB 0.067 30.390 30.300 0.039 0.000 1.062 7 R HN 0.383 nan 8.270 nan 0.000 0.469 8 I N 2.340 122.940 120.570 0.049 0.000 2.377 8 I HA 0.362 4.532 4.170 -0.001 0.000 0.293 8 I C 0.333 176.487 176.117 0.061 0.000 0.987 8 I CA -0.964 60.371 61.300 0.058 0.000 1.185 8 I CB 1.557 39.580 38.000 0.038 0.000 1.341 8 I HN 0.600 nan 8.210 nan 0.000 0.455 9 A N 7.697 130.552 122.820 0.059 0.000 2.304 9 A HA 0.783 5.103 4.320 -0.001 0.000 0.323 9 A C -0.394 177.233 177.584 0.071 0.000 1.195 9 A CA -0.517 51.555 52.037 0.059 0.000 0.826 9 A CB 0.674 19.683 19.000 0.014 0.000 1.184 9 A HN 0.622 nan 8.150 nan 0.000 0.496 10 I N 3.179 123.824 120.570 0.124 0.000 2.312 10 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 10 I C -0.729 175.481 176.117 0.155 0.000 1.008 10 I CA -0.185 61.186 61.300 0.118 0.000 1.226 10 I CB 1.223 39.287 38.000 0.107 0.000 1.371 10 I HN 0.478 nan 8.210 nan 0.000 0.468 11 L N 6.416 127.699 121.223 0.100 0.000 2.265 11 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 11 L C 0.718 177.647 176.870 0.097 0.000 1.033 11 L CA -0.505 54.400 54.840 0.108 0.000 0.814 11 L CB 1.152 43.249 42.059 0.064 0.000 1.203 11 L HN 0.633 nan 8.230 nan 0.000 0.423 12 G N 0.511 109.380 108.800 0.114 0.000 2.372 12 G HA2 0.418 4.377 3.960 -0.001 0.000 0.283 12 G HA3 0.418 4.377 3.960 -0.001 0.000 0.283 12 G C 0.686 175.612 174.900 0.043 0.000 1.177 12 G CA 0.006 45.140 45.100 0.056 0.000 0.842 12 G HN 0.701 nan 8.290 nan 0.000 0.503 13 T N -1.489 113.063 114.554 -0.003 0.000 2.975 13 T HA 0.537 4.886 4.350 -0.001 0.000 0.261 13 T C 1.178 175.823 174.700 -0.091 0.000 0.984 13 T CA 1.014 63.081 62.100 -0.055 0.000 0.911 13 T CB 0.270 69.060 68.868 -0.129 0.000 1.127 13 T HN 2.118 nan 8.240 nan 0.000 0.514 14 G N 0.175 108.935 108.800 -0.067 0.000 2.295 14 G HA2 0.442 4.401 3.960 -0.001 0.000 0.195 14 G HA3 0.442 4.401 3.960 -0.001 0.000 0.195 14 G C 0.126 174.996 174.900 -0.050 0.000 1.269 14 G CA -0.046 45.019 45.100 -0.058 0.000 1.170 14 G HN 1.950 nan 8.290 nan 0.000 0.511 15 G N -3.125 105.652 108.800 -0.039 0.000 2.663 15 G HA2 0.334 4.294 3.960 -0.001 0.000 0.686 15 G HA3 0.334 4.294 3.960 -0.001 0.000 0.686 15 G C 0.773 175.679 174.900 0.011 0.000 1.288 15 G CA 0.649 45.745 45.100 -0.007 0.000 0.836 15 G HN 1.893 nan 8.290 nan 0.000 0.584 16 T N 0.506 115.077 114.554 0.029 0.000 2.803 16 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 16 T C 2.410 177.129 174.700 0.032 0.000 1.052 16 T CA 1.650 63.766 62.100 0.028 0.000 1.136 16 T CB -0.147 68.745 68.868 0.040 0.000 0.864 16 T HN 0.605 nan 8.240 nan 0.000 0.467 17 I N 0.543 121.134 120.570 0.033 0.000 2.454 17 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 17 I C 1.791 177.915 176.117 0.013 0.000 1.156 17 I CA 0.945 62.260 61.300 0.025 0.000 1.433 17 I CB -0.124 37.889 38.000 0.023 0.000 1.082 17 I HN 0.203 nan 8.210 nan 0.000 0.432 18 A N 0.019 122.844 122.820 0.010 0.000 2.594 18 A HA 0.528 4.848 4.320 -0.001 0.000 0.287 18 A C 0.638 178.251 177.584 0.049 0.000 1.227 18 A CA 0.051 52.091 52.037 0.005 0.000 0.952 18 A CB -0.395 18.587 19.000 -0.030 0.000 1.161 18 A HN 0.373 nan 8.150 nan 0.000 0.524 19 G N -0.328 108.508 108.800 0.060 0.000 2.491 19 G HA2 0.624 4.584 3.960 -0.001 0.000 0.327 19 G HA3 0.624 4.584 3.960 -0.001 0.000 0.327 19 G C -0.641 174.363 174.900 0.173 0.000 1.189 19 G CA -0.692 44.456 45.100 0.080 0.000 0.956 19 G HN 0.777 nan 8.290 nan 0.000 0.491 20 F N -0.876 119.066 119.950 -0.014 0.000 2.591 20 F HA 0.784 5.310 4.527 -0.001 0.000 0.309 20 F C -1.119 174.676 175.800 -0.008 0.000 1.098 20 F CA -1.516 56.477 58.000 -0.011 0.000 0.937 20 F CB 1.403 40.395 39.000 -0.014 0.000 1.250 20 F HN 0.375 nan 8.300 nan 0.000 0.447 21 I N 2.404 122.936 120.570 -0.064 0.000 2.797 21 I HA 0.291 4.461 4.170 -0.001 0.000 0.307 21 I C 0.242 176.394 176.117 0.057 0.000 1.033 21 I CA -0.723 60.496 61.300 -0.136 0.000 1.071 21 I CB 1.937 39.893 38.000 -0.073 0.000 1.255 21 I HN 0.787 nan 8.210 nan 0.000 0.445 22 D N 1.652 122.071 120.400 0.030 0.000 2.117 22 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 22 D C 1.108 177.451 176.300 0.072 0.000 0.982 22 D CA 1.229 55.288 54.000 0.098 0.000 0.828 22 D CB 0.342 41.177 40.800 0.057 0.000 0.967 22 D HN 0.414 nan 8.370 nan 0.000 0.464 23 S N -1.922 113.801 115.700 0.038 0.000 2.632 23 S HA 0.278 4.747 4.470 -0.001 0.000 0.267 23 S C 1.283 175.904 174.600 0.035 0.000 1.276 23 S CA 0.165 58.383 58.200 0.030 0.000 0.998 23 S CB 1.147 64.355 63.200 0.014 0.000 0.953 23 S HN 0.372 nan 8.310 nan 0.000 0.547 24 T N 0.677 115.248 114.554 0.028 0.000 3.014 24 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 24 T C 1.609 176.320 174.700 0.019 0.000 1.060 24 T CA 0.118 62.234 62.100 0.027 0.000 1.040 24 T CB -0.310 68.572 68.868 0.023 0.000 0.971 24 T HN 0.553 nan 8.240 nan 0.000 0.497 25 I N 1.614 122.192 120.570 0.014 0.000 2.876 25 I HA 0.282 4.451 4.170 -0.001 0.000 0.264 25 I C 1.548 177.670 176.117 0.008 0.000 1.204 25 I CA -0.116 61.190 61.300 0.010 0.000 1.485 25 I CB -0.194 37.810 38.000 0.007 0.000 1.103 25 I HN 0.272 nan 8.210 nan 0.000 0.446 26 A N 0.419 123.244 122.820 0.008 0.000 2.328 26 A HA 0.394 4.713 4.320 -0.001 0.000 0.284 26 A C 0.783 178.368 177.584 0.003 0.000 1.160 26 A CA -0.036 52.002 52.037 0.002 0.000 0.818 26 A CB 0.329 19.327 19.000 -0.004 0.000 1.087 26 A HN 0.181 nan 8.150 nan 0.000 0.504 27 T N 0.807 115.362 114.554 0.001 0.000 2.978 27 T HA 0.095 4.444 4.350 -0.001 0.000 0.248 27 T C 0.671 175.370 174.700 -0.001 0.000 1.018 27 T CA 1.127 63.230 62.100 0.005 0.000 1.026 27 T CB 0.042 68.917 68.868 0.012 0.000 1.032 27 T HN 0.784 nan 8.240 nan 0.000 0.485 28 T N 1.237 115.786 114.554 -0.008 0.000 2.845 28 T HA 0.697 5.046 4.350 -0.001 0.000 0.288 28 T C 0.239 174.921 174.700 -0.029 0.000 0.980 28 T CA -0.703 61.389 62.100 -0.013 0.000 1.071 28 T CB 1.832 70.693 68.868 -0.011 0.000 0.941 28 T HN 0.299 nan 8.240 nan 0.000 0.487 34 A N -1.083 121.910 122.820 0.288 0.000 2.423 34 A HA 0.885 5.205 4.320 -0.001 0.000 0.304 34 A C -1.469 176.265 177.584 0.251 0.000 1.104 34 A CA -0.554 51.618 52.037 0.225 0.000 0.757 34 A CB 1.803 20.861 19.000 0.098 0.000 1.313 34 A HN 0.946 nan 8.150 nan 0.000 0.423 35 I N 0.337 120.980 120.570 0.120 0.000 2.785 35 I HA 0.367 4.537 4.170 -0.001 0.000 0.302 35 I C -0.616 175.471 176.117 -0.049 0.000 1.069 35 I CA -0.185 61.125 61.300 0.016 0.000 1.045 35 I CB 2.147 40.152 38.000 0.009 0.000 1.236 35 I HN 0.745 nan 8.210 nan 0.000 0.429 36 D N 3.679 124.027 120.400 -0.087 0.000 2.304 36 D HA 0.141 4.780 4.640 -0.001 0.000 0.247 36 D C 1.083 177.224 176.300 -0.267 0.000 1.089 36 D CA 0.171 54.078 54.000 -0.154 0.000 0.910 36 D CB 0.953 41.697 40.800 -0.094 0.000 1.199 36 D HN 0.545 nan 8.370 nan 0.000 0.426 37 I N 2.036 122.297 120.570 -0.515 0.000 2.394 37 I HA -0.202 3.967 4.170 -0.001 0.000 0.251 37 I C 0.961 176.766 176.117 -0.520 0.000 1.136 37 I CA 1.043 61.973 61.300 -0.617 0.000 1.425 37 I CB 0.135 37.504 38.000 -1.051 0.000 1.079 37 I HN 0.356 nan 8.210 nan 0.000 0.425 38 D N 0.591 120.707 120.400 -0.474 0.000 2.133 38 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 38 D C 2.288 178.517 176.300 -0.119 0.000 0.997 38 D CA 1.496 55.388 54.000 -0.182 0.000 0.840 38 D CB -0.175 40.622 40.800 -0.004 0.000 0.947 38 D HN 0.281 nan 8.370 nan 0.000 0.452 39 V N 0.761 120.601 119.914 -0.124 0.000 2.626 39 V HA -0.197 3.923 4.120 -0.001 0.000 0.252 39 V C 2.389 178.433 176.094 -0.083 0.000 1.067 39 V CA 0.753 63.001 62.300 -0.087 0.000 1.081 39 V CB -0.208 31.562 31.823 -0.088 0.000 0.686 39 V HN 0.152 nan 8.190 nan 0.000 0.468 40 L N -0.492 120.663 121.223 -0.114 0.000 2.017 40 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 40 L C 2.145 178.979 176.870 -0.061 0.000 1.073 40 L CA 1.872 56.659 54.840 -0.089 0.000 0.745 40 L CB -0.681 41.305 42.059 -0.120 0.000 0.894 40 L HN 0.223 nan 8.230 nan 0.000 0.432 41 I N -0.925 119.600 120.570 -0.075 0.000 2.493 41 I HA -0.293 3.876 4.170 -0.001 0.000 0.254 41 I C 2.059 178.171 176.117 -0.007 0.000 1.160 41 I CA 1.028 62.309 61.300 -0.032 0.000 1.445 41 I CB -0.212 37.769 38.000 -0.032 0.000 1.086 41 I HN 0.222 nan 8.210 nan 0.000 0.433 42 K N 0.652 121.041 120.400 -0.018 0.000 2.439 42 K HA 0.016 4.335 4.320 -0.001 0.000 0.197 42 K C 1.954 178.550 176.600 -0.006 0.000 1.041 42 K CA 0.894 57.176 56.287 -0.007 0.000 0.970 42 K CB -0.022 32.470 32.500 -0.013 0.000 0.773 42 K HN 0.291 nan 8.250 nan 0.000 0.479 43 A N 0.791 123.606 122.820 -0.009 0.000 2.123 43 A HA 0.024 4.343 4.320 -0.001 0.000 0.214 43 A C 0.943 178.531 177.584 0.007 0.000 1.152 43 A CA 0.506 52.540 52.037 -0.005 0.000 0.728 43 A CB 0.460 19.454 19.000 -0.008 0.000 0.814 43 A HN 0.049 nan 8.150 nan 0.000 0.464 44 V N -0.482 119.447 119.914 0.025 0.000 2.405 44 V HA 0.191 4.310 4.120 -0.001 0.000 0.253 44 V C -2.245 173.894 176.094 0.076 0.000 0.963 44 V CA -0.909 61.426 62.300 0.059 0.000 1.003 44 V CB 0.788 32.683 31.823 0.120 0.000 1.251 44 V HN 0.096 nan 8.190 nan 0.000 0.520 45 P HA -0.234 nan 4.420 nan 0.000 0.215 45 P C 1.920 179.266 177.300 0.075 0.000 1.157 45 P CA 1.521 64.650 63.100 0.049 0.000 0.874 45 P CB 0.107 31.826 31.700 0.031 0.000 0.790 46 Q N -0.486 119.373 119.800 0.098 0.000 2.389 46 Q HA -0.190 4.150 4.340 -0.001 0.000 0.213 46 Q C 2.053 178.169 176.000 0.193 0.000 0.989 46 Q CA 1.296 57.186 55.803 0.145 0.000 0.891 46 Q CB -1.549 27.288 28.738 0.166 0.000 0.923 46 Q HN 0.336 nan 8.270 nan 0.000 0.455 47 I N 0.959 121.638 120.570 0.182 0.000 2.315 47 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 47 I C 2.304 178.438 176.117 0.029 0.000 1.125 47 I CA 1.125 62.469 61.300 0.074 0.000 1.392 47 I CB -0.021 38.016 38.000 0.062 0.000 1.065 47 I HN 0.194 nan 8.210 nan 0.000 0.424 48 R N 0.378 120.907 120.500 0.049 0.000 2.316 48 R HA -0.094 4.245 4.340 -0.001 0.000 0.202 48 R C 1.093 177.413 176.300 0.034 0.000 1.029 48 R CA 0.749 56.872 56.100 0.039 0.000 1.018 48 R CB -0.274 30.051 30.300 0.043 0.000 0.888 48 R HN 0.480 nan 8.270 nan 0.000 0.471 49 D N 0.404 120.830 120.400 0.043 0.000 2.271 49 D HA -0.022 4.617 4.640 -0.001 0.000 0.206 49 D C 1.862 178.174 176.300 0.020 0.000 0.967 49 D CA 0.585 54.609 54.000 0.040 0.000 0.867 49 D CB 0.182 41.019 40.800 0.062 0.000 0.960 49 D HN 0.189 nan 8.370 nan 0.000 0.509 50 L N 0.017 121.237 121.223 -0.006 0.000 2.270 50 L HA 0.210 4.550 4.340 -0.001 0.000 0.210 50 L C 0.930 177.781 176.870 -0.031 0.000 1.104 50 L CA 0.225 55.039 54.840 -0.043 0.000 0.804 50 L CB 0.100 42.078 42.059 -0.136 0.000 0.937 50 L HN -0.092 nan 8.230 nan 0.000 0.450 51 A N -0.448 122.363 122.820 -0.016 0.000 2.608 51 A HA 0.351 4.670 4.320 -0.001 0.000 0.292 51 A C -1.629 175.963 177.584 0.014 0.000 1.066 51 A CA -0.760 51.276 52.037 -0.002 0.000 0.676 51 A CB 0.842 19.837 19.000 -0.007 0.000 1.277 51 A HN 0.135 nan 8.150 nan 0.000 0.413 52 D N 1.639 122.051 120.400 0.020 0.000 2.339 52 D HA 0.359 4.999 4.640 -0.001 0.000 0.241 52 D C -0.681 175.643 176.300 0.039 0.000 1.183 52 D CA 0.131 54.148 54.000 0.028 0.000 0.859 52 D CB 0.792 41.606 40.800 0.023 0.000 1.067 52 D HN 0.419 nan 8.370 nan 0.000 0.484 53 I N 2.326 122.929 120.570 0.054 0.000 2.336 53 I HA 0.092 4.261 4.170 -0.001 0.000 0.292 53 I C 0.499 176.682 176.117 0.110 0.000 0.991 53 I CA -0.488 60.860 61.300 0.080 0.000 1.227 53 I CB 1.575 39.627 38.000 0.087 0.000 1.366 53 I HN 0.447 nan 8.210 nan 0.000 0.466 54 S N 7.114 122.877 115.700 0.103 0.000 2.568 54 S HA 0.709 5.178 4.470 -0.001 0.000 0.302 54 S C -1.123 173.577 174.600 0.166 0.000 1.082 54 S CA -0.680 57.566 58.200 0.076 0.000 1.009 54 S CB 2.171 65.368 63.200 -0.005 0.000 1.069 54 S HN 0.750 nan 8.310 nan 0.000 0.500 55 W N 0.670 121.966 121.300 -0.006 0.000 3.167 55 W HA 0.769 5.428 4.660 -0.001 0.000 0.324 55 W C -1.655 174.859 176.519 -0.009 0.000 1.230 55 W CA -0.771 56.569 57.345 -0.008 0.000 1.184 55 W CB 0.689 30.147 29.460 -0.003 0.000 1.414 55 W HN 0.771 nan 8.180 nan 0.000 0.551 56 E N 1.228 121.600 120.200 0.286 0.000 2.383 56 E HA 0.159 4.509 4.350 -0.001 0.000 0.275 56 E C -1.502 175.309 176.600 0.352 0.000 0.918 56 E CA -0.993 55.476 56.400 0.115 0.000 0.764 56 E CB 3.334 33.026 29.700 -0.014 0.000 1.252 56 E HN 0.410 nan 8.360 nan 0.000 0.449 57 Q N 3.121 123.092 119.800 0.285 0.000 2.360 57 Q HA 0.188 4.527 4.340 -0.001 0.000 0.254 57 Q C 0.067 176.135 176.000 0.113 0.000 0.975 57 Q CA -0.285 55.657 55.803 0.232 0.000 0.912 57 Q CB 0.542 29.431 28.738 0.251 0.000 1.212 57 Q HN 0.551 nan 8.270 nan 0.000 0.452 58 I N 2.125 122.749 120.570 0.089 0.000 2.585 58 I HA 0.226 4.395 4.170 -0.001 0.000 0.254 58 I C 0.779 176.918 176.117 0.037 0.000 1.129 58 I CA 0.790 62.124 61.300 0.056 0.000 1.455 58 I CB -0.762 37.274 38.000 0.059 0.000 1.111 58 I HN 0.651 nan 8.210 nan 0.000 0.433 59 A N 0.566 123.404 122.820 0.030 0.000 2.581 59 A HA 0.664 4.983 4.320 -0.001 0.000 0.290 59 A C -0.974 176.609 177.584 -0.001 0.000 1.119 59 A CA -0.466 51.573 52.037 0.004 0.000 0.670 59 A CB 1.405 20.392 19.000 -0.021 0.000 1.280 59 A HN 0.097 nan 8.150 nan 0.000 0.425 60 N N 0.156 118.848 118.700 -0.013 0.000 2.725 60 N HA 0.490 5.230 4.740 -0.001 0.000 0.248 60 N C -1.143 174.350 175.510 -0.029 0.000 1.402 60 N CA -0.111 52.930 53.050 -0.014 0.000 0.766 60 N CB 0.188 38.679 38.487 0.007 0.000 1.223 60 N HN 0.844 nan 8.380 nan 0.000 0.515 61 I N -2.537 118.002 120.570 -0.051 0.000 3.095 61 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 61 I C -0.824 175.257 176.117 -0.059 0.000 1.196 61 I CA -1.006 60.262 61.300 -0.054 0.000 0.985 61 I CB 1.913 39.874 38.000 -0.064 0.000 1.250 61 I HN -0.131 nan 8.210 nan 0.000 0.446 62 D N 2.611 122.984 120.400 -0.045 0.000 2.390 62 D HA 0.080 4.719 4.640 -0.001 0.000 0.249 62 D C 1.264 177.544 176.300 -0.034 0.000 1.144 62 D CA 0.265 54.245 54.000 -0.033 0.000 0.880 62 D CB 1.826 42.611 40.800 -0.025 0.000 1.182 62 D HN 0.741 nan 8.370 nan 0.000 0.451 63 S N 0.833 116.523 115.700 -0.016 0.000 2.447 63 S HA -0.186 4.284 4.470 -0.001 0.000 0.233 63 S C 1.830 176.463 174.600 0.056 0.000 1.006 63 S CA 1.015 59.221 58.200 0.010 0.000 0.957 63 S CB -0.211 63.058 63.200 0.114 0.000 0.773 63 S HN 0.449 nan 8.310 nan 0.000 0.507 64 S N 2.033 117.756 115.700 0.039 0.000 2.419 64 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 64 S C 0.844 175.443 174.600 -0.002 0.000 1.019 64 S CA 0.439 58.657 58.200 0.029 0.000 0.982 64 S CB -0.693 62.515 63.200 0.014 0.000 0.789 64 S HN 0.550 nan 8.310 nan 0.000 0.490 68 D N 0.985 121.026 120.400 -0.598 0.000 2.133 68 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 68 D C 1.642 177.753 176.300 -0.315 0.000 0.997 68 D CA 2.402 56.086 54.000 -0.527 0.000 0.840 68 D CB -0.070 40.557 40.800 -0.288 0.000 0.947 68 D HN 0.838 nan 8.370 nan 0.000 0.452 69 E N 0.563 120.634 120.200 -0.216 0.000 2.070 69 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 69 E C 2.320 178.870 176.600 -0.083 0.000 1.004 69 E CA 0.606 56.938 56.400 -0.114 0.000 0.805 69 E CB -0.371 29.275 29.700 -0.091 0.000 0.744 69 E HN 0.375 nan 8.360 nan 0.000 0.451 70 I N -0.425 120.070 120.570 -0.125 0.000 2.163 70 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 70 I C 1.899 178.079 176.117 0.105 0.000 1.085 70 I CA 0.992 62.275 61.300 -0.029 0.000 1.347 70 I CB -0.339 37.633 38.000 -0.046 0.000 1.044 70 I HN 0.232 nan 8.210 nan 0.000 0.408 71 W N 0.874 122.052 121.300 -0.204 0.000 2.342 71 W HA -0.145 4.514 4.660 -0.001 0.000 0.297 71 W C 2.420 178.873 176.519 -0.110 0.000 1.213 71 W CA 0.821 57.955 57.345 -0.352 0.000 1.251 71 W CB -1.297 27.479 29.460 -1.141 0.000 1.136 71 W HN 0.144 nan 8.180 nan 0.000 0.526 72 L N -0.371 120.928 121.223 0.126 0.000 2.027 72 L HA -0.191 4.148 4.340 -0.001 0.000 0.206 72 L C 2.691 179.650 176.870 0.148 0.000 1.074 72 L CA 1.623 56.570 54.840 0.178 0.000 0.745 72 L CB -0.854 41.265 42.059 0.100 0.000 0.898 72 L HN -0.135 nan 8.230 nan 0.000 0.433 73 R N 0.198 120.756 120.500 0.096 0.000 2.080 73 R HA -0.211 4.128 4.340 -0.001 0.000 0.236 73 R C 2.197 178.547 176.300 0.083 0.000 1.137 73 R CA 1.575 57.717 56.100 0.071 0.000 0.943 73 R CB -0.653 29.674 30.300 0.046 0.000 0.846 73 R HN 0.061 nan 8.270 nan 0.000 0.431 74 L N 0.494 121.786 121.223 0.115 0.000 1.997 74 L HA -0.170 4.169 4.340 -0.001 0.000 0.216 74 L C 2.363 179.289 176.870 0.094 0.000 1.074 74 L CA 2.366 57.272 54.840 0.110 0.000 0.763 74 L CB -1.370 40.788 42.059 0.165 0.000 0.890 74 L HN 0.430 nan 8.230 nan 0.000 0.434 75 A N -1.202 121.717 122.820 0.166 0.000 1.908 75 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 75 A C 2.319 179.940 177.584 0.060 0.000 1.181 75 A CA 1.987 54.098 52.037 0.123 0.000 0.627 75 A CB -0.419 18.700 19.000 0.198 0.000 0.818 75 A HN 0.478 nan 8.150 nan 0.000 0.445 76 K N -0.719 119.722 120.400 0.068 0.000 2.103 76 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 76 K C 2.144 178.746 176.600 0.003 0.000 1.052 76 K CA 1.375 57.684 56.287 0.037 0.000 0.945 76 K CB -0.082 32.445 32.500 0.045 0.000 0.722 76 K HN 0.302 nan 8.250 nan 0.000 0.443 77 K N 1.680 122.077 120.400 -0.004 0.000 2.057 77 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 77 K C 1.750 178.285 176.600 -0.109 0.000 1.049 77 K CA 1.214 57.477 56.287 -0.040 0.000 0.931 77 K CB -0.180 32.304 32.500 -0.026 0.000 0.714 77 K HN 0.046 nan 8.250 nan 0.000 0.440 78 I N 0.230 120.713 120.570 -0.145 0.000 2.226 78 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 78 I C 2.217 178.112 176.117 -0.369 0.000 1.100 78 I CA 1.192 62.282 61.300 -0.351 0.000 1.374 78 I CB -0.356 37.463 38.000 -0.302 0.000 1.057 78 I HN 0.238 nan 8.210 nan 0.000 0.413 79 A N 0.551 123.308 122.820 -0.105 0.000 1.933 79 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 79 A C 2.377 179.977 177.584 0.026 0.000 1.175 79 A CA 1.822 53.878 52.037 0.031 0.000 0.628 79 A CB -0.489 18.541 19.000 0.049 0.000 0.814 79 A HN 0.349 nan 8.150 nan 0.000 0.444 80 K N -0.280 120.107 120.400 -0.023 0.000 2.026 80 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 80 K C 1.866 178.457 176.600 -0.015 0.000 1.048 80 K CA 1.476 57.756 56.287 -0.012 0.000 0.929 80 K CB -0.323 32.164 32.500 -0.023 0.000 0.713 80 K HN 0.468 nan 8.250 nan 0.000 0.439 81 L N 0.083 121.258 121.223 -0.080 0.000 2.083 81 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 81 L C 2.322 179.219 176.870 0.045 0.000 1.083 81 L CA 0.839 55.636 54.840 -0.071 0.000 0.752 81 L CB -0.439 41.520 42.059 -0.167 0.000 0.899 81 L HN 0.123 nan 8.230 nan 0.000 0.433 82 F N 0.423 120.376 119.950 0.004 0.000 2.269 82 F HA -0.118 4.408 4.527 -0.001 0.000 0.301 82 F C 2.536 178.335 175.800 -0.001 0.000 1.082 82 F CA 0.674 58.675 58.000 0.001 0.000 1.360 82 F CB -1.093 37.907 39.000 0.001 0.000 1.041 82 F HN 0.020 nan 8.300 nan 0.000 0.512 83 A N -0.401 122.527 122.820 0.180 0.000 2.066 83 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 83 A C 1.765 179.390 177.584 0.069 0.000 1.157 83 A CA 1.070 53.166 52.037 0.098 0.000 0.670 83 A CB -0.587 18.453 19.000 0.066 0.000 0.804 83 A HN 0.420 nan 8.150 nan 0.000 0.453 84 E N -1.242 119.000 120.200 0.069 0.000 2.444 84 E HA 0.330 4.679 4.350 -0.001 0.000 0.191 84 E C 0.808 177.439 176.600 0.052 0.000 1.041 84 E CA 0.166 56.593 56.400 0.045 0.000 0.883 84 E CB 0.068 29.783 29.700 0.025 0.000 1.024 84 E HN 0.647 nan 8.360 nan 0.000 0.470 85 G N 1.696 110.543 108.800 0.078 0.000 2.132 85 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.234 85 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.234 85 G C 0.215 175.171 174.900 0.092 0.000 0.989 85 G CA -0.466 44.676 45.100 0.070 0.000 0.676 85 G HN 0.202 nan 8.290 nan 0.000 0.522 86 I N 1.284 121.942 120.570 0.146 0.000 2.556 86 I HA 0.124 4.294 4.170 -0.001 0.000 0.284 86 I C 0.977 177.244 176.117 0.250 0.000 1.114 86 I CA 0.137 61.542 61.300 0.175 0.000 1.418 86 I CB 0.867 38.959 38.000 0.153 0.000 1.394 86 I HN 0.060 nan 8.210 nan 0.000 0.552 87 D N 4.352 124.849 120.400 0.161 0.000 2.240 87 D HA 0.131 4.770 4.640 -0.001 0.000 0.206 87 D C 0.920 177.304 176.300 0.140 0.000 0.963 87 D CA 0.675 54.734 54.000 0.097 0.000 0.863 87 D CB 0.853 41.681 40.800 0.046 0.000 0.973 87 D HN 0.724 nan 8.370 nan 0.000 0.501 88 G N -0.506 108.442 108.800 0.247 0.000 2.632 88 G HA2 0.456 4.416 3.960 -0.001 0.000 0.292 88 G HA3 0.456 4.416 3.960 -0.001 0.000 0.292 88 G C -1.770 173.270 174.900 0.233 0.000 1.465 88 G CA -0.442 44.829 45.100 0.286 0.000 0.824 88 G HN -0.066 nan 8.290 nan 0.000 0.509 89 V N 0.342 120.382 119.914 0.210 0.000 2.588 89 V HA 0.639 4.759 4.120 -0.001 0.000 0.304 89 V C -0.338 175.790 176.094 0.057 0.000 1.042 89 V CA -0.710 61.634 62.300 0.073 0.000 0.877 89 V CB 1.803 33.596 31.823 -0.049 0.000 0.996 89 V HN 0.655 nan 8.190 nan 0.000 0.425 90 V N 6.065 126.002 119.914 0.038 0.000 2.459 90 V HA 0.517 4.636 4.120 -0.001 0.000 0.295 90 V C -0.225 175.890 176.094 0.034 0.000 1.029 90 V CA -0.426 61.890 62.300 0.028 0.000 0.874 90 V CB 1.819 33.651 31.823 0.016 0.000 0.985 90 V HN 0.670 nan 8.190 nan 0.000 0.438 91 I N 4.458 125.050 120.570 0.037 0.000 2.330 91 I HA 0.274 4.443 4.170 -0.001 0.000 0.286 91 I C 0.621 176.784 176.117 0.076 0.000 1.025 91 I CA -0.363 60.976 61.300 0.065 0.000 1.197 91 I CB 1.698 39.751 38.000 0.088 0.000 1.358 91 I HN 0.675 nan 8.210 nan 0.000 0.467 92 T N 2.427 117.019 114.554 0.062 0.000 2.834 92 T HA 0.227 4.576 4.350 -0.001 0.000 0.298 92 T C -0.283 174.478 174.700 0.101 0.000 0.966 92 T CA -0.161 61.972 62.100 0.055 0.000 1.141 92 T CB 0.807 69.678 68.868 0.006 0.000 0.905 92 T HN 0.502 nan 8.240 nan 0.000 0.535 93 H N 1.014 120.089 119.070 0.008 0.000 3.016 93 H HA 0.512 5.067 4.556 -0.001 0.000 0.362 93 H C 0.157 175.507 175.328 0.036 0.000 1.233 93 H CA -0.429 55.636 56.048 0.028 0.000 1.124 93 H CB 1.956 31.735 29.762 0.027 0.000 1.850 93 H HN 0.954 nan 8.280 nan 0.000 0.549 94 G N 0.152 109.031 108.800 0.132 0.000 2.539 94 G HA2 0.201 4.160 3.960 -0.001 0.000 0.258 94 G HA3 0.201 4.160 3.960 -0.001 0.000 0.258 94 G C 1.057 176.169 174.900 0.354 0.000 1.202 94 G CA 0.222 45.436 45.100 0.190 0.000 0.851 94 G HN 0.660 nan 8.290 nan 0.000 0.556 95 T N -1.525 113.195 114.554 0.278 0.000 2.985 95 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 95 T C 1.428 176.357 174.700 0.380 0.000 1.076 95 T CA 1.417 63.760 62.100 0.406 0.000 1.135 95 T CB -0.046 69.092 68.868 0.451 0.000 0.890 95 T HN 0.322 nan 8.240 nan 0.000 0.480 96 D N 2.352 122.898 120.400 0.242 0.000 2.149 96 D HA 0.003 4.642 4.640 -0.001 0.000 0.198 96 D C 1.506 177.928 176.300 0.203 0.000 0.990 96 D CA 1.698 55.801 54.000 0.171 0.000 0.839 96 D CB -0.242 40.626 40.800 0.114 0.000 0.948 96 D HN 0.727 nan 8.370 nan 0.000 0.460 100 E N 1.526 121.787 120.200 0.101 0.000 2.028 100 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 100 E C 1.718 178.216 176.600 -0.169 0.000 0.988 100 E CA 2.109 58.584 56.400 0.126 0.000 0.799 100 E CB -0.094 29.838 29.700 0.387 0.000 0.755 100 E HN 0.256 nan 8.360 nan 0.000 0.447 101 T N 1.112 115.587 114.554 -0.131 0.000 2.720 101 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 101 T C 2.004 176.506 174.700 -0.330 0.000 1.037 101 T CA 1.270 63.126 62.100 -0.407 0.000 1.144 101 T CB -0.289 68.535 68.868 -0.072 0.000 0.864 101 T HN 0.267 nan 8.240 nan 0.000 0.444 102 A N 0.678 123.375 122.820 -0.205 0.000 1.883 102 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 102 A C 2.142 179.699 177.584 -0.044 0.000 1.186 102 A CA 1.596 53.560 52.037 -0.122 0.000 0.624 102 A CB -1.037 17.896 19.000 -0.110 0.000 0.822 102 A HN 0.536 nan 8.150 nan 0.000 0.444 103 Y N -0.805 119.387 120.300 -0.180 0.000 2.242 103 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 103 Y C 1.945 177.719 175.900 -0.211 0.000 1.137 103 Y CA 0.944 58.951 58.100 -0.155 0.000 1.181 103 Y CB -0.782 37.610 38.460 -0.113 0.000 0.989 103 Y HN 0.368 nan 8.280 nan 0.000 0.527 104 F N 0.095 119.740 119.950 -0.509 0.000 2.069 104 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 104 F C 2.023 177.570 175.800 -0.423 0.000 1.113 104 F CA 1.956 59.569 58.000 -0.645 0.000 1.214 104 F CB -0.670 37.679 39.000 -1.086 0.000 0.978 104 F HN -0.017 nan 8.300 nan 0.000 0.474 105 L N 0.279 121.354 121.223 -0.246 0.000 2.131 105 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 105 L C 2.068 178.809 176.870 -0.214 0.000 1.092 105 L CA 1.516 56.235 54.840 -0.202 0.000 0.759 105 L CB -0.918 41.112 42.059 -0.047 0.000 0.903 105 L HN 0.251 nan 8.230 nan 0.000 0.435 106 N N 0.246 118.839 118.700 -0.177 0.000 2.443 106 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 106 N C 1.385 176.823 175.510 -0.121 0.000 1.037 106 N CA 1.022 54.017 53.050 -0.092 0.000 0.896 106 N CB 0.077 38.580 38.487 0.027 0.000 0.959 106 N HN 0.297 nan 8.380 nan 0.000 0.442 107 L N -1.309 119.725 121.223 -0.315 0.000 2.766 107 L HA 0.244 4.584 4.340 -0.001 0.000 0.242 107 L C 0.740 177.441 176.870 -0.282 0.000 1.136 107 L CA 0.452 55.111 54.840 -0.301 0.000 0.933 107 L CB 0.366 42.103 42.059 -0.536 0.000 1.241 107 L HN 0.227 nan 8.230 nan 0.000 0.522 108 T N -4.139 110.208 114.554 -0.344 0.000 3.087 108 T HA 0.376 4.725 4.350 -0.001 0.000 0.283 108 T C 0.318 174.929 174.700 -0.148 0.000 0.956 108 T CA -0.104 61.810 62.100 -0.310 0.000 0.894 108 T CB 0.257 68.766 68.868 -0.598 0.000 1.160 108 T HN -0.041 nan 8.240 nan 0.000 0.532 109 I N 2.433 122.950 120.570 -0.088 0.000 2.355 109 I HA 0.420 4.590 4.170 -0.001 0.000 0.288 109 I C 0.765 176.905 176.117 0.038 0.000 0.999 109 I CA -1.015 60.290 61.300 0.008 0.000 1.163 109 I CB 1.961 39.994 38.000 0.055 0.000 1.316 109 I HN -0.143 nan 8.210 nan 0.000 0.454 110 K N 2.623 123.051 120.400 0.047 0.000 2.296 110 K HA 0.049 4.369 4.320 -0.001 0.000 0.200 110 K C 1.034 177.649 176.600 0.026 0.000 1.048 110 K CA 0.342 56.646 56.287 0.028 0.000 0.966 110 K CB -0.038 32.471 32.500 0.016 0.000 0.754 110 K HN 0.563 nan 8.250 nan 0.000 0.466 111 S N 1.560 117.285 115.700 0.042 0.000 2.576 111 S HA -0.020 4.449 4.470 -0.001 0.000 0.272 111 S C 0.533 175.077 174.600 -0.094 0.000 1.352 111 S CA -0.276 57.880 58.200 -0.074 0.000 1.021 111 S CB 0.622 63.678 63.200 -0.240 0.000 0.887 111 S HN 0.095 nan 8.310 nan 0.000 0.542 112 D N 1.848 122.161 120.400 -0.145 0.000 2.339 112 D HA 0.131 4.771 4.640 -0.001 0.000 0.217 112 D C 0.129 176.316 176.300 -0.188 0.000 1.050 112 D CA 0.336 54.270 54.000 -0.111 0.000 0.856 112 D CB 0.157 40.906 40.800 -0.085 0.000 0.922 112 D HN 0.481 nan 8.370 nan 0.000 0.518 113 K N 1.585 121.758 120.400 -0.379 0.000 2.355 113 K HA 0.151 4.471 4.320 -0.001 0.000 0.270 113 K C -2.463 174.006 176.600 -0.218 0.000 1.003 113 K CA -1.334 54.676 56.287 -0.461 0.000 0.957 113 K CB 0.382 32.232 32.500 -1.084 0.000 0.939 113 K HN -0.150 nan 8.250 nan 0.000 0.482 114 P HA -0.008 nan 4.420 nan 0.000 0.267 114 P C -1.125 176.265 177.300 0.150 0.000 1.209 114 P CA -0.022 63.097 63.100 0.031 0.000 0.763 114 P CB 0.541 32.261 31.700 0.034 0.000 0.816 115 V N 5.616 125.601 119.914 0.118 0.000 2.349 115 V HA 0.249 4.368 4.120 -0.001 0.000 0.284 115 V C -0.027 176.093 176.094 0.044 0.000 1.014 115 V CA -0.551 61.823 62.300 0.122 0.000 0.826 115 V CB 1.977 33.880 31.823 0.134 0.000 1.009 115 V HN 0.201 nan 8.190 nan 0.000 0.431 116 V N 6.491 126.423 119.914 0.031 0.000 2.448 116 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 116 V C -0.342 175.741 176.094 -0.020 0.000 1.025 116 V CA -0.654 61.644 62.300 -0.005 0.000 0.859 116 V CB 1.856 33.674 31.823 -0.009 0.000 0.988 116 V HN 0.606 nan 8.190 nan 0.000 0.431 117 L N 5.103 126.293 121.223 -0.055 0.000 2.307 117 L HA 0.738 5.078 4.340 -0.001 0.000 0.282 117 L C -0.205 176.607 176.870 -0.096 0.000 1.051 117 L CA -0.010 54.788 54.840 -0.071 0.000 0.804 117 L CB 1.736 43.712 42.059 -0.139 0.000 1.197 117 L HN 0.505 nan 8.230 nan 0.000 0.431 118 V N 2.152 122.033 119.914 -0.055 0.000 2.971 118 V HA 0.990 5.109 4.120 -0.001 0.000 0.309 118 V C -0.355 175.729 176.094 -0.016 0.000 1.130 118 V CA 0.205 62.468 62.300 -0.062 0.000 0.964 118 V CB 1.945 33.745 31.823 -0.040 0.000 1.029 118 V HN 0.785 nan 8.190 nan 0.000 0.427 119 G N 2.937 111.724 108.800 -0.021 0.000 2.815 119 G HA2 1.017 4.976 3.960 -0.001 0.000 0.305 119 G HA3 1.017 4.976 3.960 -0.001 0.000 0.305 119 G C -0.895 174.033 174.900 0.047 0.000 1.277 119 G CA -0.040 45.083 45.100 0.038 0.000 0.795 119 G HN 1.677 nan 8.290 nan 0.000 0.528 123 P HA -0.062 nan 4.420 nan 0.000 0.270 123 P C 0.630 177.958 177.300 0.048 0.000 1.227 123 P CA 0.007 63.130 63.100 0.039 0.000 0.788 123 P CB 0.670 32.390 31.700 0.034 0.000 0.926 124 S N -0.514 115.223 115.700 0.061 0.000 2.469 124 S HA -0.118 4.352 4.470 -0.001 0.000 0.238 124 S C 1.282 175.911 174.600 0.049 0.000 0.998 124 S CA 1.603 59.832 58.200 0.048 0.000 0.957 124 S CB -1.523 61.703 63.200 0.044 0.000 0.764 124 S HN 0.642 nan 8.310 nan 0.000 0.514 125 T N -1.277 113.321 114.554 0.074 0.000 3.069 125 T HA 0.653 5.002 4.350 -0.001 0.000 0.252 125 T C 0.545 175.275 174.700 0.049 0.000 1.053 125 T CA 0.061 62.201 62.100 0.067 0.000 0.964 125 T CB 0.048 68.987 68.868 0.118 0.000 1.005 125 T HN 0.539 nan 8.240 nan 0.000 0.532 126 A N 2.497 125.341 122.820 0.040 0.000 2.351 126 A HA 0.653 4.973 4.320 -0.001 0.000 0.257 126 A C 0.593 178.189 177.584 0.020 0.000 1.087 126 A CA -1.004 51.050 52.037 0.028 0.000 0.798 126 A CB -0.139 18.876 19.000 0.024 0.000 1.033 126 A HN 0.796 nan 8.150 nan 0.000 0.488 127 I N -0.772 119.807 120.570 0.016 0.000 2.648 127 I HA 0.337 4.507 4.170 -0.001 0.000 0.284 127 I C 0.164 176.287 176.117 0.009 0.000 1.153 127 I CA 0.660 61.966 61.300 0.010 0.000 1.426 127 I CB 0.361 38.365 38.000 0.008 0.000 1.381 127 I HN 0.730 nan 8.210 nan 0.000 0.571 128 S N 3.008 118.712 115.700 0.006 0.000 3.812 128 S HA -0.151 4.318 4.470 -0.001 0.000 0.341 128 S C 0.394 174.998 174.600 0.008 0.000 1.057 128 S CA 0.497 58.699 58.200 0.005 0.000 1.015 128 S CB -1.826 61.377 63.200 0.004 0.000 0.893 128 S HN 1.302 nan 8.310 nan 0.000 0.476 129 A N 1.598 124.424 122.820 0.010 0.000 2.520 129 A HA 0.377 4.697 4.320 -0.001 0.000 0.245 129 A C 1.250 178.842 177.584 0.013 0.000 1.072 129 A CA 0.347 52.393 52.037 0.015 0.000 0.761 129 A CB 0.239 19.249 19.000 0.017 0.000 1.004 129 A HN 0.568 nan 8.150 nan 0.000 0.499 130 D N 2.732 123.142 120.400 0.018 0.000 2.349 130 D HA -0.011 4.628 4.640 -0.001 0.000 0.215 130 D C 1.354 177.666 176.300 0.021 0.000 1.016 130 D CA 0.909 54.920 54.000 0.018 0.000 0.870 130 D CB -0.425 40.389 40.800 0.024 0.000 0.917 130 D HN 0.540 nan 8.370 nan 0.000 0.524 131 G N 1.932 110.745 108.800 0.022 0.000 2.421 131 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 131 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 131 G C -0.549 174.363 174.900 0.021 0.000 1.171 131 G CA 0.550 45.663 45.100 0.021 0.000 0.775 131 G HN 0.323 nan 8.290 nan 0.000 0.543 132 P HA -0.110 nan 4.420 nan 0.000 0.213 132 P C 1.786 179.117 177.300 0.052 0.000 1.170 132 P CA 1.740 64.856 63.100 0.027 0.000 0.902 132 P CB -0.002 31.704 31.700 0.011 0.000 0.789 133 K N -0.327 120.093 120.400 0.034 0.000 2.074 133 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 133 K C 1.876 178.526 176.600 0.083 0.000 1.048 133 K CA 1.726 58.043 56.287 0.049 0.000 0.926 133 K CB -1.086 31.420 32.500 0.010 0.000 0.713 133 K HN -0.038 nan 8.250 nan 0.000 0.444 134 N N 0.454 119.179 118.700 0.042 0.000 2.069 134 N HA -0.175 4.564 4.740 -0.001 0.000 0.191 134 N C 1.567 177.093 175.510 0.026 0.000 1.031 134 N CA 1.359 54.422 53.050 0.021 0.000 0.852 134 N CB -0.476 38.014 38.487 0.006 0.000 1.018 134 N HN 0.169 nan 8.380 nan 0.000 0.423 135 L N 0.245 121.491 121.223 0.037 0.000 2.017 135 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 135 L C 2.139 179.029 176.870 0.033 0.000 1.073 135 L CA 1.516 56.370 54.840 0.024 0.000 0.745 135 L CB -1.141 40.931 42.059 0.021 0.000 0.894 135 L HN 0.196 nan 8.230 nan 0.000 0.432 136 Y N 0.451 120.738 120.300 -0.022 0.000 2.114 136 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 136 Y C 2.446 178.331 175.900 -0.024 0.000 1.165 136 Y CA 2.293 60.382 58.100 -0.019 0.000 1.148 136 Y CB -0.308 38.143 38.460 -0.015 0.000 0.972 136 Y HN 0.350 nan 8.280 nan 0.000 0.504 137 N N 0.301 119.065 118.700 0.108 0.000 2.166 137 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 137 N C 1.921 177.378 175.510 -0.088 0.000 1.019 137 N CA 1.311 54.369 53.050 0.012 0.000 0.856 137 N CB -0.689 37.814 38.487 0.027 0.000 0.993 137 N HN 0.544 nan 8.380 nan 0.000 0.426 138 A N 0.551 123.327 122.820 -0.072 0.000 1.898 138 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 138 A C 2.470 180.000 177.584 -0.091 0.000 1.181 138 A CA 1.213 53.207 52.037 -0.072 0.000 0.620 138 A CB -0.679 18.291 19.000 -0.049 0.000 0.819 138 A HN 0.101 nan 8.150 nan 0.000 0.442 139 V N -0.161 119.673 119.914 -0.134 0.000 2.358 139 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 139 V C 3.017 178.998 176.094 -0.188 0.000 1.047 139 V CA 1.765 63.976 62.300 -0.149 0.000 1.035 139 V CB -1.170 30.545 31.823 -0.180 0.000 0.658 139 V HN 0.597 nan 8.190 nan 0.000 0.452 140 A N -0.144 122.500 122.820 -0.293 0.000 1.972 140 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 140 A C 2.139 179.644 177.584 -0.131 0.000 1.169 140 A CA 1.995 53.883 52.037 -0.248 0.000 0.635 140 A CB -0.460 18.366 19.000 -0.289 0.000 0.810 140 A HN 0.472 nan 8.150 nan 0.000 0.446 141 L N 0.486 121.645 121.223 -0.108 0.000 2.072 141 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 141 L C 2.376 179.238 176.870 -0.012 0.000 1.079 141 L CA 2.314 57.116 54.840 -0.063 0.000 0.752 141 L CB -0.491 41.529 42.059 -0.065 0.000 0.906 141 L HN 0.335 nan 8.230 nan 0.000 0.436 142 V N -2.263 117.640 119.914 -0.019 0.000 2.970 142 V HA -0.066 4.053 4.120 -0.001 0.000 0.260 142 V C 2.125 178.222 176.094 0.005 0.000 1.100 142 V CA 1.285 63.591 62.300 0.010 0.000 1.122 142 V CB -1.329 30.508 31.823 0.022 0.000 0.721 142 V HN 0.381 nan 8.190 nan 0.000 0.483 143 V N -1.978 117.925 119.914 -0.019 0.000 3.307 143 V HA 0.218 4.337 4.120 -0.001 0.000 0.253 143 V C 1.241 177.328 176.094 -0.012 0.000 1.149 143 V CA 0.550 62.840 62.300 -0.017 0.000 1.112 143 V CB -0.978 30.826 31.823 -0.033 0.000 0.777 143 V HN 0.612 nan 8.190 nan 0.000 0.464 144 N N 1.904 120.599 118.700 -0.008 0.000 2.412 144 N HA -0.093 4.646 4.740 -0.001 0.000 0.254 144 N C 0.981 176.508 175.510 0.027 0.000 1.232 144 N CA 0.289 53.343 53.050 0.006 0.000 0.880 144 N CB 1.302 39.800 38.487 0.018 0.000 1.076 144 N HN 0.299 nan 8.380 nan 0.000 0.458 145 K N 3.064 123.473 120.400 0.016 0.000 2.211 145 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 145 K C 0.906 177.510 176.600 0.008 0.000 1.050 145 K CA 1.507 57.797 56.287 0.005 0.000 0.945 145 K CB 0.069 32.567 32.500 -0.004 0.000 0.732 145 K HN 0.633 nan 8.250 nan 0.000 0.451 146 E N -0.747 119.484 120.200 0.053 0.000 2.502 146 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 146 E C 1.004 177.555 176.600 -0.082 0.000 1.062 146 E CA 0.368 56.777 56.400 0.014 0.000 0.867 146 E CB 0.221 29.994 29.700 0.122 0.000 0.888 146 E HN 0.364 nan 8.360 nan 0.000 0.510 147 A N 1.116 123.959 122.820 0.038 0.000 2.238 147 A HA -0.016 4.303 4.320 -0.001 0.000 0.208 147 A C 0.717 178.258 177.584 -0.073 0.000 1.177 147 A CA 0.222 52.280 52.037 0.035 0.000 0.804 147 A CB 0.003 19.078 19.000 0.126 0.000 0.823 147 A HN 0.002 nan 8.150 nan 0.000 0.482 148 K N 0.274 120.617 120.400 -0.096 0.000 2.237 148 K HA 0.142 4.461 4.320 -0.001 0.000 0.270 148 K C 0.204 176.736 176.600 -0.113 0.000 1.015 148 K CA -0.335 55.891 56.287 -0.101 0.000 0.949 148 K CB 0.237 32.683 32.500 -0.090 0.000 0.976 148 K HN 0.296 nan 8.250 nan 0.000 0.472 149 N N 0.816 119.469 118.700 -0.078 0.000 2.753 149 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 149 N C 0.098 175.600 175.510 -0.014 0.000 1.097 149 N CA 0.737 53.780 53.050 -0.011 0.000 0.786 149 N CB -0.208 38.270 38.487 -0.015 0.000 1.137 149 N HN 0.521 nan 8.380 nan 0.000 0.566 150 K N 0.688 121.009 120.400 -0.131 0.000 2.365 150 K HA 0.140 4.459 4.320 -0.001 0.000 0.197 150 K C 1.297 177.708 176.600 -0.315 0.000 1.042 150 K CA 1.062 57.245 56.287 -0.174 0.000 0.987 150 K CB 0.066 32.448 32.500 -0.197 0.000 0.779 150 K HN 0.528 nan 8.250 nan 0.000 0.484 151 G N 0.886 109.361 108.800 -0.542 0.000 2.707 151 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 151 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 151 G C -0.104 174.639 174.900 -0.261 0.000 1.315 151 G CA -0.518 44.143 45.100 -0.733 0.000 0.832 151 G HN -0.062 nan 8.290 nan 0.000 0.573 155 A N 6.144 128.875 122.820 -0.147 0.000 2.323 155 A HA 0.941 5.260 4.320 -0.001 0.000 0.305 155 A C -0.970 176.532 177.584 -0.137 0.000 1.275 155 A CA -0.353 51.606 52.037 -0.129 0.000 0.804 155 A CB 0.578 19.517 19.000 -0.102 0.000 1.152 155 A HN 0.681 nan 8.150 nan 0.000 0.487 156 I N 1.624 122.115 120.570 -0.132 0.000 2.722 156 I HA 0.277 4.447 4.170 -0.001 0.000 0.295 156 I C 0.112 176.196 176.117 -0.056 0.000 1.161 156 I CA -0.676 60.573 61.300 -0.085 0.000 1.032 156 I CB 2.234 40.188 38.000 -0.076 0.000 1.244 156 I HN 0.821 nan 8.210 nan 0.000 0.421 157 N N 4.128 122.804 118.700 -0.040 0.000 2.725 157 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 157 N C 0.059 175.475 175.510 -0.157 0.000 1.031 157 N CA 1.331 54.353 53.050 -0.047 0.000 0.720 157 N CB -0.710 37.785 38.487 0.013 0.000 0.930 157 N HN 0.816 nan 8.380 nan 0.000 0.543 158 D N -3.155 117.107 120.400 -0.230 0.000 2.978 158 D HA -0.226 4.413 4.640 -0.001 0.000 0.205 158 D C -0.426 175.424 176.300 -0.751 0.000 1.093 158 D CA 1.497 55.209 54.000 -0.481 0.000 1.006 158 D CB -1.039 39.425 40.800 -0.560 0.000 1.116 158 D HN 0.707 nan 8.370 nan 0.000 0.419 159 K N 0.280 120.438 120.400 -0.403 0.000 2.164 159 K HA 0.670 4.989 4.320 -0.001 0.000 0.258 159 K C 0.363 176.865 176.600 -0.163 0.000 0.951 159 K CA -0.595 55.539 56.287 -0.256 0.000 0.844 159 K CB 1.920 34.384 32.500 -0.061 0.000 1.099 159 K HN 0.008 nan 8.250 nan 0.000 0.435 160 I N 3.995 124.492 120.570 -0.123 0.000 2.339 160 I HA 0.247 4.417 4.170 -0.001 0.000 0.290 160 I C -0.922 175.196 176.117 0.003 0.000 0.994 160 I CA -1.017 60.235 61.300 -0.080 0.000 1.191 160 I CB 0.920 38.848 38.000 -0.121 0.000 1.343 160 I HN 0.200 nan 8.210 nan 0.000 0.458 161 L N 5.000 126.224 121.223 0.002 0.000 2.346 161 L HA 0.438 4.778 4.340 -0.001 0.000 0.274 161 L C 0.386 177.274 176.870 0.031 0.000 1.007 161 L CA -0.543 54.316 54.840 0.032 0.000 0.818 161 L CB 1.894 43.959 42.059 0.010 0.000 1.284 161 L HN 0.656 nan 8.230 nan 0.000 0.424 162 S N 0.584 116.323 115.700 0.064 0.000 2.584 162 S HA 0.459 4.929 4.470 -0.001 0.000 0.273 162 S C 1.261 175.859 174.600 -0.002 0.000 1.311 162 S CA -0.000 58.234 58.200 0.057 0.000 1.034 162 S CB 1.345 64.630 63.200 0.141 0.000 0.939 162 S HN 0.741 nan 8.310 nan 0.000 0.513 163 A N 2.455 125.272 122.820 -0.004 0.000 1.917 163 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 163 A C 2.189 179.736 177.584 -0.062 0.000 1.182 163 A CA 1.960 53.993 52.037 -0.007 0.000 0.633 163 A CB -0.869 18.160 19.000 0.047 0.000 0.819 163 A HN 0.870 nan 8.150 nan 0.000 0.448 164 R N -0.213 120.263 120.500 -0.040 0.000 2.189 164 R HA 0.003 4.342 4.340 -0.001 0.000 0.223 164 R C 1.722 177.744 176.300 -0.463 0.000 1.092 164 R CA 1.660 57.640 56.100 -0.200 0.000 0.989 164 R CB -0.717 29.646 30.300 0.104 0.000 0.876 164 R HN 0.405 nan 8.270 nan 0.000 0.457 165 G N -1.187 107.366 108.800 -0.412 0.000 2.848 165 G HA2 0.079 4.038 3.960 -0.001 0.000 0.213 165 G HA3 0.079 4.038 3.960 -0.001 0.000 0.213 165 G C -0.391 174.333 174.900 -0.294 0.000 1.101 165 G CA 0.052 44.772 45.100 -0.634 0.000 0.778 165 G HN 0.166 nan 8.290 nan 0.000 0.536 166 V N 1.672 121.497 119.914 -0.150 0.000 2.599 166 V HA 0.456 4.576 4.120 -0.001 0.000 0.300 166 V C -0.458 175.650 176.094 0.024 0.000 1.034 166 V CA 0.167 62.454 62.300 -0.022 0.000 1.115 166 V CB 1.205 33.023 31.823 -0.009 0.000 0.934 166 V HN -0.011 nan 8.190 nan 0.000 0.485 167 V N 6.382 126.364 119.914 0.114 0.000 2.888 167 V HA 0.391 4.511 4.120 -0.001 0.000 0.309 167 V C -0.242 175.918 176.094 0.110 0.000 1.114 167 V CA -1.179 61.184 62.300 0.104 0.000 0.940 167 V CB 2.074 33.905 31.823 0.013 0.000 1.021 167 V HN 0.894 nan 8.190 nan 0.000 0.426 168 K N 1.667 122.049 120.400 -0.031 0.000 2.349 168 K HA 0.316 4.635 4.320 -0.001 0.000 0.289 168 K C 0.746 177.190 176.600 -0.260 0.000 1.064 168 K CA 0.492 56.491 56.287 -0.480 0.000 0.947 168 K CB 0.839 33.026 32.500 -0.522 0.000 1.007 168 K HN 0.972 nan 8.250 nan 0.000 0.478 169 T N 0.300 114.709 114.554 -0.240 0.000 3.003 169 T HA 0.097 4.446 4.350 -0.001 0.000 0.261 169 T C 0.136 174.802 174.700 -0.057 0.000 1.003 169 T CA -0.221 61.819 62.100 -0.100 0.000 0.917 169 T CB -0.031 68.819 68.868 -0.030 0.000 1.084 169 T HN 0.531 nan 8.240 nan 0.000 0.522 170 H N 1.120 120.086 119.070 -0.174 0.000 2.679 170 H HA 0.483 5.038 4.556 -0.001 0.000 0.360 170 H C 0.600 175.845 175.328 -0.138 0.000 1.105 170 H CA 0.035 56.012 56.048 -0.118 0.000 1.196 170 H CB 2.780 32.495 29.762 -0.079 0.000 1.636 170 H HN 0.164 nan 8.280 nan 0.000 0.531 171 S N 3.302 118.932 115.700 -0.118 0.000 2.478 171 S HA 0.064 4.534 4.470 -0.001 0.000 0.222 171 S C 1.391 176.036 174.600 0.076 0.000 1.008 171 S CA 0.151 58.323 58.200 -0.047 0.000 0.928 171 S CB 0.348 63.486 63.200 -0.104 0.000 0.781 171 S HN 0.590 nan 8.310 nan 0.000 0.518 172 L N 0.195 121.587 121.223 0.282 0.000 2.730 172 L HA 0.341 4.680 4.340 -0.001 0.000 0.236 172 L C 0.787 177.722 176.870 0.108 0.000 1.061 172 L CA -0.137 54.812 54.840 0.182 0.000 0.898 172 L CB -0.118 42.042 42.059 0.168 0.000 1.270 172 L HN 0.280 nan 8.230 nan 0.000 0.500 173 N N 0.858 119.580 118.700 0.037 0.000 2.530 173 N HA 0.012 4.751 4.740 -0.001 0.000 0.273 173 N C 1.043 176.503 175.510 -0.083 0.000 1.173 173 N CA 0.033 52.948 53.050 -0.225 0.000 0.967 173 N CB 2.334 40.403 38.487 -0.698 0.000 1.109 173 N HN -0.180 nan 8.380 nan 0.000 0.453 174 V N 2.121 122.003 119.914 -0.054 0.000 2.453 174 V HA -0.233 3.886 4.120 -0.001 0.000 0.252 174 V C 0.642 176.749 176.094 0.022 0.000 1.068 174 V CA 1.692 63.992 62.300 0.001 0.000 1.070 174 V CB -0.522 31.300 31.823 -0.002 0.000 0.664 174 V HN 0.679 nan 8.190 nan 0.000 0.461 175 D N -0.822 119.566 120.400 -0.019 0.000 2.522 175 D HA 0.413 5.052 4.640 -0.001 0.000 0.218 175 D C 0.601 176.911 176.300 0.016 0.000 1.149 175 D CA 0.582 54.592 54.000 0.017 0.000 0.981 175 D CB 0.901 41.699 40.800 -0.003 0.000 1.041 175 D HN 0.258 nan 8.370 nan 0.000 0.518 176 A N 3.067 125.927 122.820 0.067 0.000 2.288 176 A HA 0.253 4.573 4.320 -0.001 0.000 0.216 176 A C 0.147 177.550 177.584 -0.302 0.000 1.199 176 A CA -0.019 51.966 52.037 -0.086 0.000 0.891 176 A CB 0.169 19.080 19.000 -0.147 0.000 0.923 176 A HN 0.387 nan 8.150 nan 0.000 0.500 177 F N -1.194 118.778 119.950 0.038 0.000 2.556 177 F HA 0.740 5.266 4.527 -0.001 0.000 0.327 177 F C 0.548 176.365 175.800 0.029 0.000 1.059 177 F CA -0.416 57.601 58.000 0.027 0.000 0.953 177 F CB 2.134 41.140 39.000 0.011 0.000 1.227 177 F HN -0.078 nan 8.300 nan 0.000 0.478 178 S N -0.246 115.588 115.700 0.223 0.000 2.611 178 S HA 0.536 5.006 4.470 -0.001 0.000 0.268 178 S C -1.525 173.134 174.600 0.099 0.000 1.156 178 S CA -0.706 57.572 58.200 0.130 0.000 0.817 178 S CB 1.773 65.021 63.200 0.080 0.000 1.122 178 S HN 0.417 nan 8.310 nan 0.000 0.466 179 S N 2.756 118.502 115.700 0.076 0.000 2.532 179 S HA 0.348 4.817 4.470 -0.001 0.000 0.256 179 S C -2.178 172.446 174.600 0.039 0.000 1.298 179 S CA -0.982 57.231 58.200 0.023 0.000 1.166 179 S CB 1.276 64.511 63.200 0.057 0.000 1.022 179 S HN 0.393 nan 8.310 nan 0.000 0.480 180 P HA -0.062 nan 4.420 nan 0.000 0.220 180 P C 0.568 177.911 177.300 0.071 0.000 1.148 180 P CA 1.080 64.203 63.100 0.038 0.000 0.803 180 P CB 0.240 31.949 31.700 0.015 0.000 0.782 181 D N -2.499 117.947 120.400 0.077 0.000 2.380 181 D HA 0.126 4.765 4.640 -0.001 0.000 0.212 181 D C 1.701 178.280 176.300 0.465 0.000 1.021 181 D CA 0.616 54.745 54.000 0.215 0.000 0.884 181 D CB -0.088 40.835 40.800 0.206 0.000 1.001 181 D HN 0.285 nan 8.370 nan 0.000 0.506 182 F N 0.940 120.918 119.950 0.046 0.000 2.602 182 F HA 0.257 4.783 4.527 -0.001 0.000 0.284 182 F C 1.519 177.362 175.800 0.071 0.000 1.111 182 F CA 0.032 58.066 58.000 0.055 0.000 1.405 182 F CB 0.768 39.801 39.000 0.055 0.000 1.121 182 F HN -0.080 nan 8.300 nan 0.000 0.603 183 G N 1.784 110.751 108.800 0.280 0.000 2.880 183 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.617 183 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.617 183 G C -1.123 173.916 174.900 0.231 0.000 1.493 183 G CA -0.853 44.373 45.100 0.209 0.000 0.916 183 G HN 0.151 nan 8.290 nan 0.000 0.553 184 D N -0.083 120.446 120.400 0.215 0.000 2.399 184 D HA 0.210 4.850 4.640 -0.001 0.000 0.241 184 D C 1.843 178.279 176.300 0.225 0.000 1.133 184 D CA -0.350 53.772 54.000 0.203 0.000 0.890 184 D CB 0.790 41.712 40.800 0.202 0.000 1.201 184 D HN 0.348 nan 8.370 nan 0.000 0.432 185 L N 0.367 121.702 121.223 0.186 0.000 2.156 185 L HA 0.090 4.429 4.340 -0.001 0.000 0.208 185 L C 1.383 178.353 176.870 0.167 0.000 1.095 185 L CA 1.041 56.016 54.840 0.225 0.000 0.770 185 L CB -0.153 42.058 42.059 0.253 0.000 0.914 185 L HN 0.606 nan 8.230 nan 0.000 0.439 186 G N -2.737 106.035 108.800 -0.046 0.000 2.321 186 G HA2 0.245 4.204 3.960 -0.001 0.000 0.296 186 G HA3 0.245 4.204 3.960 -0.001 0.000 0.296 186 G C -2.436 172.257 174.900 -0.344 0.000 1.287 186 G CA -0.514 44.296 45.100 -0.484 0.000 0.846 186 G HN -0.225 nan 8.290 nan 0.000 0.508 187 Y N -0.897 119.058 120.300 -0.575 0.000 2.553 187 Y HA 0.772 5.322 4.550 -0.001 0.000 0.347 187 Y C -0.717 175.112 175.900 -0.117 0.000 1.019 187 Y CA -0.989 56.962 58.100 -0.248 0.000 1.032 187 Y CB 2.108 40.480 38.460 -0.145 0.000 1.284 187 Y HN 0.508 nan 8.280 nan 0.000 0.466 188 I N 4.991 125.451 120.570 -0.182 0.000 2.418 188 I HA 0.411 4.581 4.170 -0.001 0.000 0.287 188 I C -1.244 174.949 176.117 0.125 0.000 1.008 188 I CA -0.972 60.331 61.300 0.004 0.000 1.104 188 I CB 1.734 39.671 38.000 -0.105 0.000 1.264 188 I HN 0.287 nan 8.210 nan 0.000 0.438 189 V N 3.480 123.570 119.914 0.293 0.000 2.284 189 V HA 0.340 4.459 4.120 -0.001 0.000 0.274 189 V C -0.596 175.615 176.094 0.196 0.000 1.023 189 V CA -0.759 61.698 62.300 0.262 0.000 0.808 189 V CB 0.447 32.432 31.823 0.271 0.000 1.035 189 V HN 0.806 nan 8.190 nan 0.000 0.445 190 D N 4.224 124.705 120.400 0.134 0.000 2.812 190 D HA -0.160 4.480 4.640 -0.001 0.000 0.237 190 D C 1.409 177.817 176.300 0.181 0.000 1.162 190 D CA 1.805 55.871 54.000 0.110 0.000 0.740 190 D CB -1.117 39.724 40.800 0.068 0.000 1.000 190 D HN 1.408 nan 8.370 nan 0.000 0.416 191 G N -0.097 108.854 108.800 0.252 0.000 2.220 191 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.269 191 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.269 191 G C 0.449 175.402 174.900 0.088 0.000 0.977 191 G CA 0.773 46.022 45.100 0.249 0.000 0.634 191 G HN 0.522 nan 8.290 nan 0.000 0.539 192 K N 0.834 121.294 120.400 0.100 0.000 2.262 192 K HA 0.501 4.820 4.320 -0.001 0.000 0.282 192 K C 0.171 176.739 176.600 -0.053 0.000 1.066 192 K CA -0.471 55.824 56.287 0.013 0.000 0.901 192 K CB 1.469 34.049 32.500 0.133 0.000 1.089 192 K HN 0.050 nan 8.250 nan 0.000 0.476 193 V N 5.356 125.116 119.914 -0.257 0.000 2.498 193 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 193 V C -0.479 175.267 176.094 -0.580 0.000 1.048 193 V CA -0.326 61.776 62.300 -0.331 0.000 0.967 193 V CB 0.359 31.979 31.823 -0.338 0.000 0.988 193 V HN 0.514 nan 8.190 nan 0.000 0.473 194 F N 4.346 124.105 119.950 -0.317 0.000 2.539 194 F HA 0.575 5.101 4.527 -0.001 0.000 0.328 194 F C -0.337 175.180 175.800 -0.473 0.000 1.148 194 F CA -0.489 57.375 58.000 -0.227 0.000 0.940 194 F CB 1.408 40.366 39.000 -0.070 0.000 1.194 194 F HN 0.281 nan 8.300 nan 0.000 0.438 195 F N 2.986 122.959 119.950 0.038 0.000 2.394 195 F HA 0.302 4.829 4.527 -0.001 0.000 0.340 195 F C 0.359 176.262 175.800 0.171 0.000 1.105 195 F CA -0.298 57.699 58.000 -0.005 0.000 1.124 195 F CB 0.700 39.715 39.000 0.025 0.000 1.145 195 F HN 0.457 nan 8.300 nan 0.000 0.505 196 Y N 0.324 120.805 120.300 0.301 0.000 2.500 196 Y HA 0.214 4.763 4.550 -0.001 0.000 0.284 196 Y C 0.340 176.340 175.900 0.168 0.000 1.118 196 Y CA -0.522 57.696 58.100 0.197 0.000 1.241 196 Y CB -0.440 38.110 38.460 0.150 0.000 1.171 196 Y HN 0.424 nan 8.280 nan 0.000 0.540 197 N N -0.404 118.497 118.700 0.336 0.000 2.321 197 N HA 0.270 5.010 4.740 -0.001 0.000 0.290 197 N C -1.352 174.245 175.510 0.145 0.000 1.212 197 N CA -0.791 52.382 53.050 0.206 0.000 0.767 197 N CB 1.363 39.961 38.487 0.184 0.000 1.494 197 N HN -0.126 nan 8.380 nan 0.000 0.479 198 N N 0.613 119.360 118.700 0.080 0.000 2.372 198 N HA 0.244 4.983 4.740 -0.001 0.000 0.291 198 N C -1.205 174.340 175.510 0.058 0.000 1.024 198 N CA -0.354 52.723 53.050 0.046 0.000 0.873 198 N CB 2.305 40.798 38.487 0.011 0.000 1.206 198 N HN 0.197 nan 8.380 nan 0.000 0.486 199 V N 4.167 124.139 119.914 0.097 0.000 2.572 199 V HA 0.125 4.244 4.120 -0.001 0.000 0.291 199 V C 1.420 177.567 176.094 0.088 0.000 1.039 199 V CA 0.265 62.633 62.300 0.112 0.000 1.055 199 V CB 0.263 32.219 31.823 0.221 0.000 0.969 199 V HN 0.618 nan 8.190 nan 0.000 0.482 200 I N 5.046 125.619 120.570 0.005 0.000 2.400 200 I HA 0.036 4.205 4.170 -0.001 0.000 0.248 200 I C 1.141 177.260 176.117 0.003 0.000 1.109 200 I CA 0.183 61.472 61.300 -0.019 0.000 1.425 200 I CB -0.197 37.759 38.000 -0.072 0.000 1.094 200 I HN 0.546 nan 8.210 nan 0.000 0.425 201 K N 2.865 123.297 120.400 0.054 0.000 2.530 201 K HA 0.043 4.362 4.320 -0.001 0.000 0.280 201 K C -0.005 176.647 176.600 0.086 0.000 1.004 201 K CA 0.103 56.444 56.287 0.090 0.000 1.071 201 K CB 0.141 32.772 32.500 0.218 0.000 0.876 201 K HN 0.129 nan 8.250 nan 0.000 0.487 202 A N 4.653 127.459 122.820 -0.023 0.000 2.445 202 A HA 0.215 4.534 4.320 -0.001 0.000 0.242 202 A C 0.331 177.995 177.584 0.133 0.000 1.075 202 A CA -0.027 51.960 52.037 -0.083 0.000 0.777 202 A CB 0.073 19.006 19.000 -0.112 0.000 1.013 202 A HN 0.966 nan 8.150 nan 0.000 0.493 203 H N -0.967 118.196 119.070 0.154 0.000 2.960 203 H HA 0.605 5.161 4.556 -0.001 0.000 0.323 203 H C 0.490 175.852 175.328 0.057 0.000 1.326 203 H CA -0.261 55.864 56.048 0.128 0.000 1.124 203 H CB 0.117 29.940 29.762 0.102 0.000 1.853 203 H HN 1.387 nan 8.280 nan 0.000 0.536 204 T N -0.669 114.041 114.554 0.258 0.000 13.920 204 T HA -0.445 3.905 4.350 -0.001 0.000 0.417 204 T C 1.548 176.284 174.700 0.060 0.000 1.442 204 T CA 2.516 64.703 62.100 0.145 0.000 2.330 204 T CB -1.784 67.202 68.868 0.196 0.000 2.759 204 T HN 1.031 nan 8.240 nan 0.000 0.364 205 K N 1.987 122.417 120.400 0.051 0.000 2.211 205 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 205 K C 1.763 178.352 176.600 -0.018 0.000 1.047 205 K CA 1.987 58.275 56.287 0.002 0.000 0.935 205 K CB -0.480 32.018 32.500 -0.004 0.000 0.728 205 K HN 0.559 nan 8.250 nan 0.000 0.452 206 N N 0.859 119.551 118.700 -0.014 0.000 2.336 206 N HA 0.100 4.839 4.740 -0.001 0.000 0.189 206 N C -0.444 175.109 175.510 0.071 0.000 1.113 206 N CA 0.361 53.405 53.050 -0.010 0.000 0.858 206 N CB 0.741 39.186 38.487 -0.069 0.000 0.970 206 N HN 0.331 nan 8.380 nan 0.000 0.471 207 A N 1.369 124.193 122.820 0.007 0.000 2.305 207 A HA 0.485 4.805 4.320 -0.001 0.000 0.322 207 A C -1.919 175.446 177.584 -0.366 0.000 1.187 207 A CA -1.311 50.617 52.037 -0.182 0.000 0.825 207 A CB 1.243 20.138 19.000 -0.174 0.000 1.164 207 A HN -0.086 nan 8.150 nan 0.000 0.498 208 P HA 0.206 nan 4.420 nan 0.000 0.254 208 P C -0.818 176.049 177.300 -0.722 0.000 1.494 208 P CA 0.082 62.811 63.100 -0.620 0.000 0.961 208 P CB -0.305 31.044 31.700 -0.586 0.000 1.493 209 F N 1.077 120.836 119.950 -0.318 0.000 2.410 209 F HA 0.408 4.934 4.527 -0.001 0.000 0.349 209 F C 0.755 176.433 175.800 -0.202 0.000 1.117 209 F CA -0.736 57.090 58.000 -0.291 0.000 1.104 209 F CB 0.947 39.707 39.000 -0.399 0.000 1.122 209 F HN -0.199 nan 8.300 nan 0.000 0.483 210 D N 2.771 123.189 120.400 0.029 0.000 2.454 210 D HA 0.297 4.936 4.640 -0.001 0.000 0.247 210 D C 0.135 176.454 176.300 0.032 0.000 1.129 210 D CA -0.450 53.553 54.000 0.006 0.000 0.877 210 D CB 1.387 42.182 40.800 -0.008 0.000 1.082 210 D HN 0.312 nan 8.370 nan 0.000 0.537 211 V N 1.637 121.569 119.914 0.031 0.000 3.542 211 V HA 0.125 4.244 4.120 -0.001 0.000 0.296 211 V C 1.708 177.845 176.094 0.071 0.000 1.364 211 V CA 0.634 62.977 62.300 0.072 0.000 1.118 211 V CB -0.450 31.450 31.823 0.127 0.000 0.972 211 V HN 0.454 nan 8.190 nan 0.000 0.430 212 S N 1.035 116.764 115.700 0.047 0.000 2.420 212 S HA -0.150 4.319 4.470 -0.001 0.000 0.237 212 S C 1.642 176.267 174.600 0.041 0.000 1.023 212 S CA 1.277 59.502 58.200 0.042 0.000 0.991 212 S CB -0.452 62.765 63.200 0.029 0.000 0.792 212 S HN 0.637 nan 8.310 nan 0.000 0.488 213 K N 0.664 121.088 120.400 0.040 0.000 2.358 213 K HA 0.401 4.720 4.320 -0.001 0.000 0.197 213 K C 0.195 176.819 176.600 0.040 0.000 1.025 213 K CA -0.035 56.273 56.287 0.035 0.000 1.104 213 K CB 0.112 32.629 32.500 0.029 0.000 0.855 213 K HN 0.443 nan 8.250 nan 0.000 0.531 214 L N 0.444 121.698 121.223 0.053 0.000 2.357 214 L HA 0.230 4.570 4.340 -0.001 0.000 0.273 214 L C 1.075 177.975 176.870 0.051 0.000 1.080 214 L CA -0.216 54.658 54.840 0.056 0.000 0.803 214 L CB 1.446 43.550 42.059 0.076 0.000 1.174 214 L HN -0.114 nan 8.230 nan 0.000 0.443 215 T N -0.858 113.718 114.554 0.036 0.000 2.969 215 T HA 0.097 4.447 4.350 -0.001 0.000 0.250 215 T C 0.379 175.087 174.700 0.013 0.000 1.021 215 T CA 0.205 62.319 62.100 0.023 0.000 1.003 215 T CB 0.365 69.241 68.868 0.013 0.000 1.040 215 T HN 0.764 nan 8.240 nan 0.000 0.492 216 S N 0.303 116.015 115.700 0.019 0.000 2.618 216 S HA 0.794 5.263 4.470 -0.001 0.000 0.277 216 S C -1.401 173.215 174.600 0.027 0.000 1.138 216 S CA -1.037 57.166 58.200 0.006 0.000 0.844 216 S CB 1.597 64.794 63.200 -0.005 0.000 1.127 216 S HN 0.159 nan 8.310 nan 0.000 0.474 217 L N 0.763 121.997 121.223 0.018 0.000 2.333 217 L HA 0.621 4.961 4.340 -0.001 0.000 0.269 217 L C -2.472 174.419 176.870 0.035 0.000 1.010 217 L CA -2.465 52.403 54.840 0.046 0.000 0.818 217 L CB 1.270 43.374 42.059 0.074 0.000 1.306 217 L HN 0.489 nan 8.230 nan 0.000 0.430 218 P HA -0.021 nan 4.420 nan 0.000 0.264 218 P C -0.866 176.461 177.300 0.046 0.000 1.183 218 P CA -0.106 63.023 63.100 0.049 0.000 0.763 218 P CB 0.373 32.113 31.700 0.066 0.000 0.807 219 K N 2.687 123.108 120.400 0.036 0.000 2.338 219 K HA 0.274 4.594 4.320 -0.001 0.000 0.290 219 K C -1.059 175.575 176.600 0.056 0.000 1.069 219 K CA -0.253 56.054 56.287 0.032 0.000 0.941 219 K CB 0.072 32.584 32.500 0.020 0.000 1.023 219 K HN 0.169 nan 8.250 nan 0.000 0.477 220 V N 4.696 124.648 119.914 0.063 0.000 2.540 220 V HA 0.328 4.447 4.120 -0.001 0.000 0.302 220 V C -0.455 175.687 176.094 0.080 0.000 1.035 220 V CA -0.897 61.455 62.300 0.088 0.000 0.873 220 V CB 1.837 33.729 31.823 0.115 0.000 0.992 220 V HN 0.841 nan 8.190 nan 0.000 0.428 221 D N 2.997 123.449 120.400 0.088 0.000 2.585 221 D HA 0.672 5.312 4.640 -0.001 0.000 0.254 221 D C -0.882 175.476 176.300 0.098 0.000 1.067 221 D CA -0.372 53.676 54.000 0.080 0.000 1.090 221 D CB 2.891 43.731 40.800 0.067 0.000 1.408 221 D HN 0.299 nan 8.370 nan 0.000 0.554 222 I N 1.342 121.970 120.570 0.095 0.000 2.534 222 I HA 0.306 4.475 4.170 -0.001 0.000 0.288 222 I C -0.713 175.479 176.117 0.126 0.000 1.077 222 I CA -0.479 60.890 61.300 0.114 0.000 1.051 222 I CB 1.909 39.981 38.000 0.121 0.000 1.234 222 I HN 0.034 nan 8.210 nan 0.000 0.425 223 L N 5.162 126.471 121.223 0.143 0.000 2.286 223 L HA 0.567 4.906 4.340 -0.001 0.000 0.265 223 L C -1.268 175.747 176.870 0.241 0.000 1.012 223 L CA -0.978 53.969 54.840 0.178 0.000 0.818 223 L CB 2.241 44.390 42.059 0.151 0.000 1.337 223 L HN 0.411 nan 8.230 nan 0.000 0.438 224 Y N -0.445 119.933 120.300 0.130 0.000 2.562 224 Y HA 0.543 5.093 4.550 -0.001 0.000 0.343 224 Y C -0.198 175.859 175.900 0.263 0.000 1.025 224 Y CA -0.324 57.871 58.100 0.159 0.000 1.082 224 Y CB 2.316 40.844 38.460 0.113 0.000 1.264 224 Y HN 0.464 nan 8.280 nan 0.000 0.478 225 S N 3.298 119.078 115.700 0.133 0.000 2.526 225 S HA 0.790 5.259 4.470 -0.001 0.000 0.293 225 S C -1.799 172.989 174.600 0.312 0.000 1.092 225 S CA -0.281 58.018 58.200 0.165 0.000 0.980 225 S CB 0.526 63.727 63.200 0.001 0.000 1.048 225 S HN 0.630 nan 8.310 nan 0.000 0.483 226 Y N -0.069 120.271 120.300 0.067 0.000 2.750 226 Y HA 0.626 5.175 4.550 -0.001 0.000 0.335 226 Y C -0.122 175.810 175.900 0.052 0.000 1.252 226 Y CA -1.327 56.822 58.100 0.083 0.000 1.064 226 Y CB 0.490 39.032 38.460 0.137 0.000 1.321 226 Y HN 0.432 nan 8.280 nan 0.000 0.451 227 S N 1.226 117.028 115.700 0.170 0.000 2.563 227 S HA 0.015 4.485 4.470 -0.001 0.000 0.294 227 S C 0.504 175.053 174.600 -0.084 0.000 1.279 227 S CA 1.226 59.481 58.200 0.091 0.000 1.069 227 S CB -0.839 62.436 63.200 0.126 0.000 0.828 227 S HN 0.897 nan 8.310 nan 0.000 0.497 228 N N 1.966 120.542 118.700 -0.207 0.000 2.747 228 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 228 N C -0.957 174.191 175.510 -0.603 0.000 1.107 228 N CA 0.762 53.627 53.050 -0.308 0.000 0.707 228 N CB -0.876 37.572 38.487 -0.066 0.000 1.054 228 N HN 0.731 nan 8.380 nan 0.000 0.555 229 D N -0.475 119.224 120.400 -1.169 0.000 2.658 229 D HA 0.035 4.674 4.640 -0.001 0.000 0.230 229 D C 1.158 177.096 176.300 -0.603 0.000 1.118 229 D CA 1.486 54.747 54.000 -1.231 0.000 0.848 229 D CB 0.302 40.513 40.800 -0.982 0.000 1.160 229 D HN 0.465 nan 8.370 nan 0.000 0.497 230 G N 1.942 110.551 108.800 -0.320 0.000 3.519 230 G HA2 0.010 3.969 3.960 -0.001 0.000 0.269 230 G HA3 0.010 3.969 3.960 -0.001 0.000 0.269 230 G C 1.197 176.101 174.900 0.007 0.000 1.028 230 G CA -0.256 44.797 45.100 -0.078 0.000 0.809 230 G HN 0.412 nan 8.290 nan 0.000 0.521 231 S N 0.500 116.205 115.700 0.010 0.000 2.515 231 S HA -0.001 4.469 4.470 -0.001 0.000 0.231 231 S C 2.503 177.134 174.600 0.052 0.000 0.987 231 S CA 0.680 58.928 58.200 0.079 0.000 0.936 231 S CB 0.037 63.316 63.200 0.131 0.000 0.766 231 S HN 0.497 nan 8.310 nan 0.000 0.528 232 G N 1.995 110.808 108.800 0.022 0.000 2.505 232 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 232 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 232 G C 1.412 176.334 174.900 0.038 0.000 1.145 232 G CA 1.268 46.386 45.100 0.028 0.000 0.761 232 G HN 0.449 nan 8.290 nan 0.000 0.571 233 V N 1.519 121.455 119.914 0.036 0.000 2.287 233 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 233 V C 3.330 179.454 176.094 0.051 0.000 1.053 233 V CA 2.167 64.491 62.300 0.041 0.000 1.027 233 V CB -0.988 30.856 31.823 0.035 0.000 0.646 233 V HN 0.501 nan 8.190 nan 0.000 0.447 234 A N -0.289 122.563 122.820 0.054 0.000 1.972 234 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 234 A C 2.381 180.008 177.584 0.071 0.000 1.169 234 A CA 1.957 54.027 52.037 0.055 0.000 0.635 234 A CB -0.623 18.414 19.000 0.061 0.000 0.810 234 A HN 0.571 nan 8.150 nan 0.000 0.446 235 A N -0.188 122.679 122.820 0.078 0.000 1.872 235 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 235 A C 2.086 179.744 177.584 0.123 0.000 1.187 235 A CA 1.796 53.888 52.037 0.092 0.000 0.614 235 A CB -0.435 18.607 19.000 0.070 0.000 0.826 235 A HN 0.470 nan 8.150 nan 0.000 0.442 236 K N -0.261 120.200 120.400 0.102 0.000 2.074 236 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 236 K C 2.164 178.886 176.600 0.205 0.000 1.048 236 K CA 1.380 57.751 56.287 0.139 0.000 0.926 236 K CB -0.302 32.254 32.500 0.093 0.000 0.713 236 K HN 0.457 nan 8.250 nan 0.000 0.444 237 A N 0.573 123.484 122.820 0.151 0.000 1.968 237 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 237 A C 2.028 179.724 177.584 0.187 0.000 1.169 237 A CA 1.053 53.186 52.037 0.160 0.000 0.638 237 A CB -0.428 18.602 19.000 0.049 0.000 0.812 237 A HN 0.178 nan 8.150 nan 0.000 0.446 238 L N -2.106 119.202 121.223 0.142 0.000 2.093 238 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 238 L C 2.427 179.419 176.870 0.203 0.000 1.085 238 L CA 1.397 56.319 54.840 0.136 0.000 0.755 238 L CB -0.435 41.692 42.059 0.114 0.000 0.904 238 L HN 0.522 nan 8.230 nan 0.000 0.435 239 F N 1.190 121.191 119.950 0.086 0.000 2.186 239 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 239 F C 2.201 178.045 175.800 0.074 0.000 1.090 239 F CA 1.441 59.482 58.000 0.068 0.000 1.307 239 F CB -0.063 38.965 39.000 0.047 0.000 1.019 239 F HN 0.042 nan 8.300 nan 0.000 0.489 240 E N -1.467 118.811 120.200 0.129 0.000 2.516 240 E HA -0.127 4.222 4.350 -0.001 0.000 0.199 240 E C 0.339 176.863 176.600 -0.126 0.000 1.069 240 E CA 0.573 56.964 56.400 -0.014 0.000 0.876 240 E CB -0.153 29.610 29.700 0.104 0.000 0.843 240 E HN 0.546 nan 8.360 nan 0.000 0.530 241 H N -1.447 117.579 119.070 -0.075 0.000 2.567 241 H HA 0.285 4.841 4.556 -0.001 0.000 0.267 241 H C 0.807 176.089 175.328 -0.077 0.000 1.148 241 H CA 0.321 56.333 56.048 -0.060 0.000 1.031 241 H CB 1.266 31.015 29.762 -0.022 0.000 1.691 241 H HN 0.196 nan 8.280 nan 0.000 0.588 242 G N 0.214 108.975 108.800 -0.065 0.000 2.176 242 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.232 242 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.232 242 G C 0.438 175.312 174.900 -0.042 0.000 0.986 242 G CA 0.077 45.127 45.100 -0.083 0.000 0.643 242 G HN 0.342 nan 8.290 nan 0.000 0.522 243 T N 1.902 116.457 114.554 0.003 0.000 2.829 243 T HA 0.315 4.664 4.350 -0.001 0.000 0.293 243 T C 1.429 176.171 174.700 0.070 0.000 0.970 243 T CA 0.405 62.539 62.100 0.056 0.000 1.168 243 T CB 1.146 70.080 68.868 0.111 0.000 0.911 243 T HN 0.126 nan 8.240 nan 0.000 0.535 244 K N 1.899 122.342 120.400 0.073 0.000 2.284 244 K HA 0.209 4.529 4.320 -0.001 0.000 0.198 244 K C 1.163 177.837 176.600 0.124 0.000 1.048 244 K CA 0.263 56.605 56.287 0.091 0.000 0.987 244 K CB 0.397 32.938 32.500 0.069 0.000 0.800 244 K HN 0.712 nan 8.250 nan 0.000 0.486 245 G N 0.453 109.323 108.800 0.118 0.000 2.667 245 G HA2 0.649 4.608 3.960 -0.001 0.000 0.298 245 G HA3 0.649 4.608 3.960 -0.001 0.000 0.298 245 G C -1.236 173.733 174.900 0.116 0.000 1.377 245 G CA -0.546 44.624 45.100 0.118 0.000 0.964 245 G HN -0.021 nan 8.290 nan 0.000 0.493 246 I N 1.548 122.181 120.570 0.106 0.000 2.436 246 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 246 I C -0.465 175.713 176.117 0.102 0.000 1.010 246 I CA -0.985 60.378 61.300 0.105 0.000 1.098 246 I CB 2.278 40.339 38.000 0.101 0.000 1.266 246 I HN 0.073 nan 8.210 nan 0.000 0.434 247 V N 7.287 127.267 119.914 0.111 0.000 2.407 247 V HA 0.327 4.447 4.120 -0.001 0.000 0.278 247 V C 0.032 176.186 176.094 0.101 0.000 1.037 247 V CA -0.559 61.804 62.300 0.106 0.000 0.900 247 V CB 1.854 33.754 31.823 0.129 0.000 0.983 247 V HN 0.372 nan 8.190 nan 0.000 0.459 248 V N 4.243 124.207 119.914 0.083 0.000 2.398 248 V HA 0.554 4.673 4.120 -0.001 0.000 0.286 248 V C 0.574 176.681 176.094 0.021 0.000 1.026 248 V CA -0.645 61.696 62.300 0.069 0.000 0.868 248 V CB 1.675 33.541 31.823 0.071 0.000 0.982 248 V HN 0.957 nan 8.190 nan 0.000 0.443 249 A N 4.403 127.217 122.820 -0.009 0.000 2.805 249 A HA 0.615 4.934 4.320 -0.001 0.000 0.301 249 A C 0.899 178.340 177.584 -0.239 0.000 1.557 249 A CA 0.208 52.170 52.037 -0.124 0.000 1.254 249 A CB -0.584 18.314 19.000 -0.169 0.000 1.114 249 A HN 1.012 nan 8.150 nan 0.000 0.553 250 G N 1.356 110.073 108.800 -0.137 0.000 2.634 250 G HA2 0.426 4.386 3.960 -0.001 0.000 0.255 250 G HA3 0.426 4.386 3.960 -0.001 0.000 0.255 250 G C 0.491 175.306 174.900 -0.143 0.000 1.205 250 G CA 0.283 45.308 45.100 -0.124 0.000 0.884 250 G HN 1.070 nan 8.290 nan 0.000 0.549 251 S N -0.330 115.311 115.700 -0.098 0.000 2.601 251 S HA 0.619 5.088 4.470 -0.001 0.000 0.271 251 S C 1.283 175.853 174.600 -0.049 0.000 1.305 251 S CA 0.280 58.440 58.200 -0.066 0.000 1.022 251 S CB 0.968 64.154 63.200 -0.023 0.000 0.940 251 S HN 2.275 nan 8.310 nan 0.000 0.525 252 G N 1.786 110.566 108.800 -0.033 0.000 2.661 252 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.327 252 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.327 252 G C 0.605 175.487 174.900 -0.030 0.000 1.320 252 G CA 0.426 45.511 45.100 -0.025 0.000 0.997 252 G HN 2.084 nan 8.290 nan 0.000 0.543 253 A N 0.635 123.438 122.820 -0.028 0.000 3.033 253 A HA 0.623 4.943 4.320 -0.001 0.000 0.250 253 A C 1.810 179.369 177.584 -0.041 0.000 1.633 253 A CA 1.366 53.388 52.037 -0.026 0.000 1.290 253 A CB -1.335 17.654 19.000 -0.019 0.000 1.048 253 A HN 2.817 nan 8.150 nan 0.000 0.648 254 G N -0.258 108.511 108.800 -0.051 0.000 2.149 254 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.235 254 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.235 254 G C 0.153 174.998 174.900 -0.092 0.000 1.018 254 G CA 0.147 45.207 45.100 -0.066 0.000 0.728 254 G HN 0.744 nan 8.290 nan 0.000 0.508 255 S N 0.161 115.811 115.700 -0.084 0.000 2.474 255 S HA 0.576 5.045 4.470 -0.001 0.000 0.276 255 S C 0.671 175.219 174.600 -0.087 0.000 1.227 255 S CA -0.146 57.997 58.200 -0.095 0.000 1.050 255 S CB 0.876 64.030 63.200 -0.076 0.000 0.939 255 S HN 0.398 nan 8.310 nan 0.000 0.490 256 I N 3.796 124.301 120.570 -0.109 0.000 2.321 256 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 256 I C 0.689 176.782 176.117 -0.040 0.000 0.998 256 I CA -0.744 60.516 61.300 -0.067 0.000 1.227 256 I CB 0.697 38.649 38.000 -0.081 0.000 1.368 256 I HN 0.616 nan 8.210 nan 0.000 0.466 257 H N 7.083 126.091 119.070 -0.103 0.000 3.001 257 H HA -0.040 4.515 4.556 -0.001 0.000 0.334 257 H C 0.953 176.227 175.328 -0.090 0.000 1.034 257 H CA 0.990 56.973 56.048 -0.108 0.000 1.420 257 H CB 1.015 30.684 29.762 -0.155 0.000 1.405 257 H HN 0.663 nan 8.280 nan 0.000 0.593 258 K N 4.145 124.422 120.400 -0.205 0.000 2.113 258 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 258 K C 1.246 177.913 176.600 0.113 0.000 1.047 258 K CA 1.512 57.762 56.287 -0.060 0.000 0.928 258 K CB 0.182 32.588 32.500 -0.157 0.000 0.716 258 K HN 0.572 nan 8.250 nan 0.000 0.446 259 N N 1.096 120.008 118.700 0.353 0.000 2.094 259 N HA -0.235 4.504 4.740 -0.001 0.000 0.191 259 N C 1.791 177.346 175.510 0.075 0.000 1.023 259 N CA 1.528 54.674 53.050 0.159 0.000 0.857 259 N CB -0.265 38.242 38.487 0.032 0.000 1.013 259 N HN 0.470 nan 8.380 nan 0.000 0.426 260 Q N 0.605 120.453 119.800 0.079 0.000 2.163 260 Q HA 0.006 4.345 4.340 -0.001 0.000 0.198 260 Q C 1.909 177.950 176.000 0.069 0.000 0.954 260 Q CA 0.955 56.785 55.803 0.045 0.000 0.851 260 Q CB 0.098 28.850 28.738 0.024 0.000 0.928 260 Q HN 0.186 nan 8.270 nan 0.000 0.459 261 K N 0.017 120.459 120.400 0.071 0.000 2.148 261 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 261 K C 1.258 177.922 176.600 0.106 0.000 1.050 261 K CA 1.554 57.892 56.287 0.085 0.000 0.942 261 K CB 0.160 32.657 32.500 -0.004 0.000 0.724 261 K HN 0.267 nan 8.250 nan 0.000 0.446 262 D N 0.087 120.524 120.400 0.063 0.000 2.117 262 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 262 D C 1.888 178.211 176.300 0.039 0.000 0.982 262 D CA 0.953 54.982 54.000 0.049 0.000 0.828 262 D CB -0.124 40.694 40.800 0.029 0.000 0.967 262 D HN 0.005 nan 8.370 nan 0.000 0.464 263 V N 1.067 121.002 119.914 0.034 0.000 2.358 263 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 263 V C 2.619 178.707 176.094 -0.009 0.000 1.047 263 V CA 1.060 63.365 62.300 0.009 0.000 1.035 263 V CB -0.416 31.416 31.823 0.015 0.000 0.658 263 V HN 0.180 nan 8.190 nan 0.000 0.452 264 L N -0.563 120.683 121.223 0.038 0.000 2.083 264 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 264 L C 2.552 179.393 176.870 -0.049 0.000 1.083 264 L CA 1.624 56.475 54.840 0.019 0.000 0.752 264 L CB -0.635 41.513 42.059 0.149 0.000 0.899 264 L HN 0.282 nan 8.230 nan 0.000 0.433 265 K N 0.138 120.566 120.400 0.046 0.000 2.063 265 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 265 K C 1.983 178.539 176.600 -0.073 0.000 1.048 265 K CA 1.569 57.857 56.287 0.001 0.000 0.928 265 K CB -0.122 32.432 32.500 0.090 0.000 0.713 265 K HN 0.377 nan 8.250 nan 0.000 0.442 266 E N 0.583 120.743 120.200 -0.066 0.000 2.208 266 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 266 E C 1.892 178.384 176.600 -0.179 0.000 0.988 266 E CA 0.637 56.980 56.400 -0.094 0.000 0.828 266 E CB 0.054 29.714 29.700 -0.067 0.000 0.763 266 E HN 0.258 nan 8.360 nan 0.000 0.478 267 L N 0.439 121.515 121.223 -0.244 0.000 2.240 267 L HA -0.073 4.267 4.340 -0.001 0.000 0.211 267 L C 2.272 178.931 176.870 -0.352 0.000 1.106 267 L CA 0.327 54.905 54.840 -0.438 0.000 0.793 267 L CB -0.180 41.585 42.059 -0.491 0.000 0.927 267 L HN 0.158 nan 8.230 nan 0.000 0.446 268 L N 0.075 121.142 121.223 -0.260 0.000 2.042 268 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 268 L C 2.319 179.095 176.870 -0.156 0.000 1.076 268 L CA 1.531 56.232 54.840 -0.232 0.000 0.749 268 L CB -0.354 41.518 42.059 -0.312 0.000 0.893 268 L HN 0.214 nan 8.230 nan 0.000 0.432 269 K N -0.174 120.144 120.400 -0.137 0.000 2.515 269 K HA -0.107 4.212 4.320 -0.001 0.000 0.196 269 K C 1.440 178.002 176.600 -0.064 0.000 1.038 269 K CA 0.739 56.976 56.287 -0.083 0.000 0.967 269 K CB 0.092 32.553 32.500 -0.065 0.000 0.780 269 K HN 0.271 nan 8.250 nan 0.000 0.483 270 K N -0.948 119.390 120.400 -0.103 0.000 2.358 270 K HA 0.125 4.445 4.320 -0.001 0.000 0.200 270 K C 0.639 177.293 176.600 0.090 0.000 1.030 270 K CA 0.423 56.695 56.287 -0.024 0.000 1.097 270 K CB 1.347 33.785 32.500 -0.103 0.000 0.862 270 K HN 0.249 nan 8.250 nan 0.000 0.534 271 G N 1.613 110.432 108.800 0.032 0.000 2.192 271 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.193 271 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.193 271 G C -0.200 174.775 174.900 0.125 0.000 0.999 271 G CA -0.425 44.730 45.100 0.092 0.000 0.659 271 G HN 0.167 nan 8.290 nan 0.000 0.503 272 L N 1.623 122.905 121.223 0.099 0.000 2.456 272 L HA 0.619 4.959 4.340 -0.001 0.000 0.272 272 L C 0.138 177.019 176.870 0.019 0.000 1.189 272 L CA -0.280 54.631 54.840 0.118 0.000 0.846 272 L CB 0.459 42.530 42.059 0.020 0.000 1.111 272 L HN 0.014 nan 8.230 nan 0.000 0.475 273 K N 4.547 124.977 120.400 0.051 0.000 2.183 273 K HA 0.489 4.808 4.320 -0.001 0.000 0.274 273 K C -1.135 175.467 176.600 0.002 0.000 1.009 273 K CA -0.451 55.846 56.287 0.018 0.000 0.888 273 K CB 1.669 34.209 32.500 0.067 0.000 1.078 273 K HN 0.436 nan 8.250 nan 0.000 0.459 274 V N 3.166 123.044 119.914 -0.061 0.000 2.444 274 V HA 0.278 4.397 4.120 -0.001 0.000 0.294 274 V C -0.350 175.756 176.094 0.020 0.000 1.022 274 V CA -1.003 61.279 62.300 -0.029 0.000 0.850 274 V CB 1.975 33.724 31.823 -0.123 0.000 0.992 274 V HN 0.400 nan 8.190 nan 0.000 0.426 275 V N 5.789 125.723 119.914 0.034 0.000 2.435 275 V HA 0.419 4.539 4.120 -0.001 0.000 0.290 275 V C -0.069 176.034 176.094 0.014 0.000 1.030 275 V CA -0.576 61.698 62.300 -0.043 0.000 0.881 275 V CB 2.105 33.855 31.823 -0.122 0.000 0.983 275 V HN 0.612 nan 8.190 nan 0.000 0.445 276 V N 4.729 124.640 119.914 -0.006 0.000 2.348 276 V HA 0.442 4.562 4.120 -0.001 0.000 0.270 276 V C 0.432 176.508 176.094 -0.031 0.000 1.037 276 V CA 0.320 62.621 62.300 0.002 0.000 0.872 276 V CB 1.056 32.872 31.823 -0.012 0.000 1.002 276 V HN 0.957 nan 8.190 nan 0.000 0.464 277 S N 3.592 119.287 115.700 -0.008 0.000 2.841 277 S HA 0.806 5.275 4.470 -0.001 0.000 0.274 277 S C -0.187 174.402 174.600 -0.018 0.000 1.044 277 S CA -0.136 58.066 58.200 0.004 0.000 0.952 277 S CB 1.920 65.145 63.200 0.042 0.000 1.331 277 S HN 0.789 nan 8.310 nan 0.000 0.610 278 S N -0.873 114.817 115.700 -0.017 0.000 2.533 278 S HA 0.381 4.851 4.470 -0.001 0.000 0.271 278 S C 0.102 174.668 174.600 -0.058 0.000 1.143 278 S CA -0.693 57.478 58.200 -0.048 0.000 0.891 278 S CB 1.171 64.355 63.200 -0.026 0.000 1.105 278 S HN 0.768 nan 8.310 nan 0.000 0.468 279 R N 1.892 122.318 120.500 -0.125 0.000 2.313 279 R HA 0.239 4.579 4.340 -0.001 0.000 0.199 279 R C -0.142 176.151 176.300 -0.012 0.000 0.958 279 R CA 0.126 56.163 56.100 -0.104 0.000 1.047 279 R CB -0.473 29.647 30.300 -0.300 0.000 0.955 279 R HN 0.313 nan 8.270 nan 0.000 0.481 280 V N 1.305 121.210 119.914 -0.016 0.000 2.509 280 V HA 0.021 4.140 4.120 -0.001 0.000 0.284 280 V C 1.437 177.537 176.094 0.010 0.000 1.047 280 V CA -0.403 61.898 62.300 0.003 0.000 0.952 280 V CB 1.759 33.581 31.823 -0.002 0.000 0.988 280 V HN 0.046 nan 8.190 nan 0.000 0.469 281 V N 4.229 124.152 119.914 0.014 0.000 2.307 281 V HA 0.098 4.217 4.120 -0.001 0.000 0.245 281 V C 1.027 177.129 176.094 0.013 0.000 1.045 281 V CA 1.929 64.237 62.300 0.013 0.000 1.024 281 V CB 0.244 32.073 31.823 0.010 0.000 0.651 281 V HN 0.958 nan 8.190 nan 0.000 0.449 282 A N -1.645 121.186 122.820 0.019 0.000 2.356 282 A HA 0.817 5.136 4.320 -0.001 0.000 0.323 282 A C 0.223 177.825 177.584 0.030 0.000 1.119 282 A CA 0.209 52.262 52.037 0.027 0.000 0.790 282 A CB 1.285 20.306 19.000 0.035 0.000 1.273 282 A HN 1.669 nan 8.150 nan 0.000 0.452 283 G N -1.498 107.327 108.800 0.042 0.000 2.462 283 G HA2 0.283 4.242 3.960 -0.001 0.000 0.685 283 G HA3 0.283 4.242 3.960 -0.001 0.000 0.685 283 G C -0.514 174.414 174.900 0.047 0.000 1.295 283 G CA -0.191 44.934 45.100 0.043 0.000 0.941 283 G HN 1.945 nan 8.290 nan 0.000 0.554 284 C N -0.002 119.325 119.300 0.045 0.000 2.529 284 C HA 0.873 5.332 4.460 -0.001 0.000 0.329 284 C C 0.989 175.996 174.990 0.029 0.000 1.194 284 C CA 0.219 59.267 59.018 0.049 0.000 1.779 284 C CB 0.575 28.351 27.740 0.059 0.000 2.322 284 C HN 1.794 nan 8.230 nan 0.000 0.500 285 V N 2.776 122.704 119.914 0.025 0.000 2.904 285 V HA 0.864 4.983 4.120 -0.001 0.000 0.305 285 V C 0.132 176.225 176.094 -0.000 0.000 1.067 285 V CA -0.196 62.105 62.300 0.002 0.000 1.044 285 V CB 1.214 33.031 31.823 -0.010 0.000 1.050 285 V HN 1.290 nan 8.190 nan 0.000 0.475 286 A N 3.410 126.220 122.820 -0.018 0.000 2.319 286 A HA 0.778 5.097 4.320 -0.001 0.000 0.310 286 A C -0.714 176.845 177.584 -0.041 0.000 1.152 286 A CA -0.584 51.441 52.037 -0.020 0.000 0.783 286 A CB 1.388 20.378 19.000 -0.018 0.000 1.184 286 A HN 1.233 nan 8.150 nan 0.000 0.474 287 V N 3.168 123.063 119.914 -0.032 0.000 2.384 287 V HA 0.414 4.533 4.120 -0.001 0.000 0.287 287 V C 0.816 176.891 176.094 -0.031 0.000 1.020 287 V CA -0.367 61.905 62.300 -0.048 0.000 0.850 287 V CB 1.227 33.037 31.823 -0.022 0.000 0.987 287 V HN 1.089 nan 8.190 nan 0.000 0.436 288 S N 2.503 118.173 115.700 -0.049 0.000 2.569 288 S HA 0.029 4.498 4.470 -0.001 0.000 0.274 288 S C 0.802 175.400 174.600 -0.004 0.000 1.353 288 S CA -0.230 57.953 58.200 -0.029 0.000 1.023 288 S CB 0.634 63.809 63.200 -0.042 0.000 0.876 288 S HN 0.695 nan 8.310 nan 0.000 0.540 289 D N 1.128 121.530 120.400 0.003 0.000 2.144 289 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 289 D C 2.095 178.410 176.300 0.024 0.000 0.984 289 D CA 1.509 55.518 54.000 0.015 0.000 0.834 289 D CB -0.567 40.239 40.800 0.010 0.000 0.955 289 D HN 0.596 nan 8.370 nan 0.000 0.465 290 S N 0.375 116.085 115.700 0.016 0.000 2.353 290 S HA -0.172 4.298 4.470 -0.001 0.000 0.222 290 S C 1.473 176.110 174.600 0.061 0.000 1.035 290 S CA 1.463 59.679 58.200 0.026 0.000 1.025 290 S CB -0.107 63.098 63.200 0.009 0.000 0.902 290 S HN 0.075 nan 8.310 nan 0.000 0.440 291 D N 0.544 120.981 120.400 0.062 0.000 2.178 291 D HA -0.044 4.595 4.640 -0.001 0.000 0.202 291 D C 1.972 178.431 176.300 0.264 0.000 0.974 291 D CA 0.924 55.028 54.000 0.173 0.000 0.841 291 D CB -0.432 40.342 40.800 -0.044 0.000 0.953 291 D HN 0.577 nan 8.370 nan 0.000 0.478 292 E N 0.862 121.145 120.200 0.139 0.000 2.110 292 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 292 E C 1.858 178.509 176.600 0.083 0.000 0.988 292 E CA 0.889 57.357 56.400 0.113 0.000 0.804 292 E CB 0.193 29.932 29.700 0.065 0.000 0.745 292 E HN 0.084 nan 8.360 nan 0.000 0.458 293 K N -0.092 120.350 120.400 0.069 0.000 2.152 293 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 293 K C 1.904 178.527 176.600 0.038 0.000 1.048 293 K CA 0.921 57.235 56.287 0.045 0.000 0.933 293 K CB -0.054 32.468 32.500 0.037 0.000 0.721 293 K HN 0.266 nan 8.250 nan 0.000 0.447 294 L N -1.074 120.190 121.223 0.068 0.000 2.395 294 L HA 0.003 4.342 4.340 -0.001 0.000 0.218 294 L C 1.473 178.295 176.870 -0.080 0.000 1.130 294 L CA 0.821 55.673 54.840 0.019 0.000 0.826 294 L CB 0.037 42.152 42.059 0.092 0.000 0.941 294 L HN 0.461 nan 8.230 nan 0.000 0.451 295 G N -1.135 107.637 108.800 -0.046 0.000 2.296 295 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.188 295 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.188 295 G C 0.115 174.947 174.900 -0.112 0.000 1.000 295 G CA -0.727 44.313 45.100 -0.100 0.000 0.672 295 G HN 0.065 nan 8.290 nan 0.000 0.483 296 F N 1.631 121.570 119.950 -0.019 0.000 2.612 296 F HA 0.401 4.927 4.527 -0.001 0.000 0.389 296 F C 1.259 177.032 175.800 -0.046 0.000 1.055 296 F CA 0.402 58.382 58.000 -0.033 0.000 1.232 296 F CB 0.363 39.343 39.000 -0.033 0.000 1.044 296 F HN 0.001 nan 8.300 nan 0.000 0.560 297 I N 2.781 123.402 120.570 0.085 0.000 2.359 297 I HA 0.166 4.335 4.170 -0.001 0.000 0.294 297 I C 0.189 176.236 176.117 -0.118 0.000 0.987 297 I CA -0.576 60.701 61.300 -0.038 0.000 1.225 297 I CB 1.585 39.511 38.000 -0.123 0.000 1.366 297 I HN 0.489 nan 8.210 nan 0.000 0.466 298 S N 4.431 120.069 115.700 -0.103 0.000 2.523 298 S HA 0.412 4.882 4.470 -0.001 0.000 0.275 298 S C 0.868 175.329 174.600 -0.231 0.000 1.281 298 S CA -0.393 57.745 58.200 -0.103 0.000 1.050 298 S CB 1.135 64.328 63.200 -0.012 0.000 0.937 298 S HN 0.734 nan 8.310 nan 0.000 0.492 299 A N 4.216 126.922 122.820 -0.190 0.000 2.307 299 A HA 0.300 4.619 4.320 -0.001 0.000 0.218 299 A C 1.061 178.753 177.584 0.179 0.000 1.228 299 A CA 0.158 52.138 52.037 -0.095 0.000 0.857 299 A CB -0.547 18.442 19.000 -0.019 0.000 0.897 299 A HN 0.952 nan 8.150 nan 0.000 0.495 300 E N 0.482 120.753 120.200 0.118 0.000 3.211 300 E HA -0.264 4.086 4.350 -0.001 0.000 0.393 300 E C 0.373 177.040 176.600 0.112 0.000 1.515 300 E CA 1.796 58.278 56.400 0.137 0.000 1.385 300 E CB -1.421 28.401 29.700 0.204 0.000 1.616 300 E HN 0.762 nan 8.360 nan 0.000 0.489 301 D N 1.353 121.829 120.400 0.128 0.000 2.360 301 D HA 0.056 4.696 4.640 -0.001 0.000 0.210 301 D C 0.747 177.078 176.300 0.052 0.000 1.047 301 D CA -0.206 53.847 54.000 0.088 0.000 0.854 301 D CB 0.016 40.883 40.800 0.111 0.000 0.936 301 D HN 0.034 nan 8.370 nan 0.000 0.514 302 L N 3.497 124.775 121.223 0.092 0.000 2.500 302 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 302 L C 0.576 177.494 176.870 0.080 0.000 1.149 302 L CA -0.312 54.569 54.840 0.070 0.000 0.897 302 L CB -0.175 42.003 42.059 0.198 0.000 1.178 302 L HN 0.128 nan 8.230 nan 0.000 0.473 303 N N 5.807 124.529 118.700 0.036 0.000 2.340 303 N HA 0.103 4.842 4.740 -0.001 0.000 0.236 303 N C -2.133 173.435 175.510 0.098 0.000 1.296 303 N CA -0.993 52.090 53.050 0.054 0.000 0.896 303 N CB -0.065 38.443 38.487 0.034 0.000 1.127 303 N HN 0.263 nan 8.380 nan 0.000 0.442 304 P HA -0.218 nan 4.420 nan 0.000 0.215 304 P C 1.307 178.701 177.300 0.156 0.000 1.157 304 P CA 1.835 65.009 63.100 0.123 0.000 0.868 304 P CB -0.061 31.709 31.700 0.117 0.000 0.788 305 Q N 0.390 120.281 119.800 0.150 0.000 2.224 305 Q HA -0.135 4.204 4.340 -0.001 0.000 0.203 305 Q C 1.537 177.668 176.000 0.218 0.000 0.970 305 Q CA 1.578 57.490 55.803 0.181 0.000 0.865 305 Q CB -0.837 28.004 28.738 0.171 0.000 0.922 305 Q HN 0.311 nan 8.270 nan 0.000 0.445 306 K N 0.816 121.329 120.400 0.188 0.000 2.167 306 K HA 0.131 4.450 4.320 -0.001 0.000 0.203 306 K C 2.258 179.060 176.600 0.336 0.000 1.052 306 K CA 0.837 57.266 56.287 0.236 0.000 0.956 306 K CB -0.077 32.447 32.500 0.040 0.000 0.735 306 K HN 0.247 nan 8.250 nan 0.000 0.451 307 A N 2.137 125.143 122.820 0.309 0.000 1.933 307 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 307 A C 2.155 179.988 177.584 0.414 0.000 1.175 307 A CA 1.421 53.729 52.037 0.452 0.000 0.628 307 A CB -0.490 18.727 19.000 0.361 0.000 0.814 307 A HN 0.256 nan 8.150 nan 0.000 0.444 308 R N -0.189 120.490 120.500 0.297 0.000 2.091 308 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 308 R C 1.820 178.266 176.300 0.243 0.000 1.136 308 R CA 1.933 58.186 56.100 0.256 0.000 0.959 308 R CB -0.529 29.904 30.300 0.222 0.000 0.856 308 R HN 0.274 nan 8.270 nan 0.000 0.437 309 V N 1.291 121.354 119.914 0.249 0.000 2.287 309 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 309 V C 2.262 178.327 176.094 -0.048 0.000 1.053 309 V CA 1.756 64.151 62.300 0.159 0.000 1.027 309 V CB -0.537 31.340 31.823 0.089 0.000 0.646 309 V HN 0.382 nan 8.190 nan 0.000 0.447 310 L N -0.802 120.376 121.223 -0.075 0.000 2.131 310 L HA 0.165 4.504 4.340 -0.001 0.000 0.206 310 L C 1.203 177.943 176.870 -0.217 0.000 1.087 310 L CA 1.172 55.797 54.840 -0.359 0.000 0.767 310 L CB -0.451 41.316 42.059 -0.487 0.000 0.917 310 L HN 0.287 nan 8.230 nan 0.000 0.441 314 A N 0.701 123.354 122.820 -0.278 0.000 1.940 314 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 314 A C 1.899 179.647 177.584 0.274 0.000 1.176 314 A CA 1.685 53.845 52.037 0.205 0.000 0.631 314 A CB -0.564 18.694 19.000 0.430 0.000 0.814 314 A HN 0.359 nan 8.150 nan 0.000 0.446 315 L N 0.375 121.696 121.223 0.164 0.000 2.622 315 L HA -0.075 4.264 4.340 -0.001 0.000 0.233 315 L C 2.468 179.414 176.870 0.126 0.000 1.156 315 L CA 1.249 56.179 54.840 0.150 0.000 0.866 315 L CB -0.465 41.667 42.059 0.122 0.000 0.980 315 L HN 0.670 nan 8.230 nan 0.000 0.448 316 T N -4.573 110.054 114.554 0.121 0.000 3.088 316 T HA -0.009 4.340 4.350 -0.001 0.000 0.259 316 T C 1.592 176.374 174.700 0.137 0.000 1.122 316 T CA 0.390 62.558 62.100 0.113 0.000 1.095 316 T CB 0.167 69.095 68.868 0.100 0.000 0.930 316 T HN 0.312 nan 8.240 nan 0.000 0.508 317 K N -0.084 120.431 120.400 0.192 0.000 2.380 317 K HA 0.258 4.577 4.320 -0.001 0.000 0.200 317 K C 0.799 177.507 176.600 0.180 0.000 1.201 317 K CA 0.311 56.714 56.287 0.194 0.000 0.916 317 K CB 0.895 33.552 32.500 0.261 0.000 1.187 317 K HN 0.272 nan 8.250 nan 0.000 0.498 318 T N -1.498 113.183 114.554 0.210 0.000 2.864 318 T HA 0.230 4.580 4.350 -0.001 0.000 0.299 318 T C -0.651 174.130 174.700 0.136 0.000 1.166 318 T CA -0.600 61.592 62.100 0.153 0.000 1.007 318 T CB 1.907 70.860 68.868 0.141 0.000 1.219 318 T HN -0.079 nan 8.240 nan 0.000 0.506 319 S N 1.173 116.930 115.700 0.095 0.000 2.701 319 S HA 0.256 4.725 4.470 -0.001 0.000 0.242 319 S C -0.382 174.258 174.600 0.066 0.000 1.025 319 S CA -0.299 57.952 58.200 0.084 0.000 1.016 319 S CB -0.004 63.237 63.200 0.068 0.000 0.977 319 S HN 0.695 nan 8.310 nan 0.000 0.546 320 D N 2.174 122.609 120.400 0.057 0.000 2.396 320 D HA 0.373 5.013 4.640 -0.001 0.000 0.225 320 D C -1.816 174.503 176.300 0.033 0.000 1.121 320 D CA -2.191 51.829 54.000 0.033 0.000 0.853 320 D CB 1.814 42.624 40.800 0.017 0.000 1.043 320 D HN 0.045 nan 8.370 nan 0.000 0.500 321 P HA -0.167 nan 4.420 nan 0.000 0.217 321 P C 0.894 178.215 177.300 0.034 0.000 1.148 321 P CA 1.435 64.557 63.100 0.037 0.000 0.828 321 P CB 0.325 32.031 31.700 0.011 0.000 0.783 322 K N -0.208 120.201 120.400 0.015 0.000 2.057 322 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 322 K C 2.006 178.593 176.600 -0.022 0.000 1.050 322 K CA 1.377 57.667 56.287 0.006 0.000 0.935 322 K CB -0.251 32.250 32.500 0.001 0.000 0.715 322 K HN 0.148 nan 8.250 nan 0.000 0.439 323 K N 0.800 121.163 120.400 -0.061 0.000 2.103 323 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 323 K C 2.055 178.480 176.600 -0.292 0.000 1.052 323 K CA 0.987 57.158 56.287 -0.193 0.000 0.945 323 K CB -0.063 32.320 32.500 -0.196 0.000 0.722 323 K HN 0.070 nan 8.250 nan 0.000 0.443 324 I N 0.991 121.531 120.570 -0.050 0.000 2.208 324 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 324 I C 2.586 178.901 176.117 0.329 0.000 1.097 324 I CA 1.125 62.541 61.300 0.194 0.000 1.363 324 I CB -0.204 37.965 38.000 0.282 0.000 1.051 324 I HN 0.168 nan 8.210 nan 0.000 0.413 325 Q N 1.349 121.266 119.800 0.196 0.000 2.124 325 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 325 Q C 1.891 178.025 176.000 0.224 0.000 0.977 325 Q CA 1.736 57.669 55.803 0.216 0.000 0.850 325 Q CB -0.122 28.679 28.738 0.106 0.000 0.901 325 Q HN 0.493 nan 8.270 nan 0.000 0.429 326 E N -1.143 119.117 120.200 0.100 0.000 2.051 326 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 326 E C 1.784 178.515 176.600 0.218 0.000 0.991 326 E CA 1.281 57.727 56.400 0.076 0.000 0.799 326 E CB -0.276 29.393 29.700 -0.051 0.000 0.748 326 E HN 0.414 nan 8.360 nan 0.000 0.449 327 Y N -0.139 120.332 120.300 0.285 0.000 2.114 327 Y HA -0.211 4.339 4.550 -0.001 0.000 0.282 327 Y C 2.062 178.135 175.900 0.290 0.000 1.165 327 Y CA 0.891 59.215 58.100 0.373 0.000 1.148 327 Y CB -0.876 37.787 38.460 0.338 0.000 0.972 327 Y HN 0.068 nan 8.280 nan 0.000 0.504 328 F N -1.619 118.567 119.950 0.394 0.000 2.451 328 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 328 F C 1.976 177.903 175.800 0.212 0.000 1.101 328 F CA 0.546 58.720 58.000 0.290 0.000 1.436 328 F CB -0.253 38.880 39.000 0.220 0.000 1.074 328 F HN 0.020 nan 8.300 nan 0.000 0.553 329 L N -0.362 121.048 121.223 0.312 0.000 2.375 329 L HA 0.008 4.347 4.340 -0.001 0.000 0.215 329 L C 2.030 178.955 176.870 0.090 0.000 1.108 329 L CA 1.428 56.377 54.840 0.181 0.000 0.830 329 L CB -0.523 41.614 42.059 0.130 0.000 0.959 329 L HN 0.001 nan 8.230 nan 0.000 0.457 330 K N -2.467 117.955 120.400 0.037 0.000 2.329 330 K HA 0.069 4.388 4.320 -0.001 0.000 0.198 330 K C -0.024 176.364 176.600 -0.353 0.000 1.085 330 K CA 0.148 56.294 56.287 -0.235 0.000 0.961 330 K CB 0.323 32.550 32.500 -0.456 0.000 0.971 330 K HN 0.035 nan 8.250 nan 0.000 0.502 331 Y N 0.000 120.393 120.300 0.156 0.000 2.660 331 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 331 Y CA 0.000 58.202 58.100 0.169 0.000 1.940 331 Y CB 0.000 38.540 38.460 0.134 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758