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 3eeb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGKILHNQN VNSWGPITVT PTTDGGETRF DGQIIVQMEN DPVVAKAAAN DATA SEQUENCE LAGKHAESSV VVQLDSDGNY RVVYGDPSKL DGKLRWQLVG HGRDHSETNN DATA SEQUENCE TRLSGYSADE LAVKLAKFQQ SFNQAENINN KPDHISIVGC SLVSDDKQKG DATA SEQUENCE FGHQFINAMD ANGLRVDVSV RSSELAVDEA GRKHTKDANG DWVQKAENNK DATA SEQUENCE VSLSW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 2.029 122.426 120.400 -0.004 0.000 2.943 2 D HA 0.394 5.038 4.640 0.005 0.000 0.347 2 D C 0.822 177.108 176.300 -0.023 0.000 1.305 2 D CA 0.582 54.574 54.000 -0.014 0.000 0.870 2 D CB 1.008 41.801 40.800 -0.012 0.000 1.081 2 D HN 0.812 nan 8.370 nan 0.000 0.492 3 G N 0.233 109.017 108.800 -0.027 0.000 2.494 3 G HA2 0.094 4.058 3.960 0.005 0.000 0.270 3 G HA3 0.094 4.058 3.960 0.005 0.000 0.270 3 G C 0.274 175.135 174.900 -0.065 0.000 1.423 3 G CA -0.516 44.559 45.100 -0.042 0.000 1.055 3 G HN 0.154 nan 8.290 nan 0.000 0.536 4 K N 0.006 120.348 120.400 -0.097 0.000 2.527 4 K HA 0.007 4.330 4.320 0.005 0.000 0.278 4 K C 1.066 177.599 176.600 -0.112 0.000 0.981 4 K CA -0.153 56.052 56.287 -0.138 0.000 1.009 4 K CB 0.037 32.386 32.500 -0.253 0.000 0.895 4 K HN 0.394 nan 8.250 nan 0.000 0.493 5 I N 1.461 121.972 120.570 -0.099 0.000 2.892 5 I HA 0.140 4.313 4.170 0.005 0.000 0.287 5 I C -0.602 175.474 176.117 -0.067 0.000 1.205 5 I CA -0.529 60.727 61.300 -0.073 0.000 1.409 5 I CB 0.336 38.297 38.000 -0.065 0.000 1.367 5 I HN 0.482 nan 8.210 nan 0.000 0.597 6 L N 5.536 126.730 121.223 -0.048 0.000 2.409 6 L HA 0.443 4.786 4.340 0.005 0.000 0.272 6 L C -1.097 175.782 176.870 0.014 0.000 0.980 6 L CA -0.211 54.607 54.840 -0.036 0.000 0.826 6 L CB 1.562 43.586 42.059 -0.057 0.000 1.268 6 L HN 0.768 nan 8.230 nan 0.000 0.407 7 H N 4.450 123.427 119.070 -0.156 0.000 2.736 7 H HA 0.370 4.929 4.556 0.005 0.000 0.271 7 H C -0.407 174.783 175.328 -0.229 0.000 1.184 7 H CA -0.443 55.500 56.048 -0.175 0.000 1.378 7 H CB 0.763 30.385 29.762 -0.234 0.000 1.428 7 H HN 0.833 nan 8.280 nan 0.000 0.500 8 N N 2.790 121.558 118.700 0.113 0.000 2.197 8 N HA -0.011 4.732 4.740 0.005 0.000 0.201 8 N C -0.184 175.629 175.510 0.505 0.000 1.148 8 N CA -0.268 52.929 53.050 0.246 0.000 0.883 8 N CB 0.431 39.010 38.487 0.152 0.000 1.012 8 N HN 0.509 nan 8.380 nan 0.000 0.507 9 Q N 0.753 120.844 119.800 0.485 0.000 2.340 9 Q HA 0.207 4.550 4.340 0.005 0.000 0.249 9 Q C -0.519 175.776 176.000 0.491 0.000 0.957 9 Q CA -0.573 55.479 55.803 0.416 0.000 0.882 9 Q CB 0.518 29.441 28.738 0.308 0.000 1.235 9 Q HN 0.241 nan 8.270 nan 0.000 0.439 10 N N 0.982 119.820 118.700 0.230 0.000 2.537 10 N HA -0.179 4.565 4.740 0.005 0.000 0.286 10 N C 0.034 175.468 175.510 -0.126 0.000 1.245 10 N CA 0.519 53.628 53.050 0.098 0.000 0.704 10 N CB -0.696 37.900 38.487 0.181 0.000 0.910 10 N HN 0.545 nan 8.380 nan 0.000 0.542 11 V N 2.658 122.243 119.914 -0.548 0.000 2.469 11 V HA -0.244 3.879 4.120 0.005 0.000 0.251 11 V C 1.860 177.603 176.094 -0.585 0.000 1.064 11 V CA 2.395 63.964 62.300 -1.218 0.000 1.066 11 V CB -0.324 30.941 31.823 -0.930 0.000 0.667 11 V HN 0.694 nan 8.190 nan 0.000 0.461 12 N N 0.638 119.190 118.700 -0.246 0.000 2.519 12 N HA -0.089 4.654 4.740 0.005 0.000 0.186 12 N C 1.763 177.294 175.510 0.036 0.000 1.062 12 N CA 1.522 54.521 53.050 -0.086 0.000 0.910 12 N CB -0.156 38.298 38.487 -0.055 0.000 0.958 12 N HN 0.757 nan 8.380 nan 0.000 0.445 13 S N -1.694 114.089 115.700 0.139 0.000 2.556 13 S HA 0.113 4.587 4.470 0.005 0.000 0.216 13 S C 0.224 175.065 174.600 0.401 0.000 0.970 13 S CA -0.653 57.708 58.200 0.268 0.000 0.912 13 S CB -0.036 63.368 63.200 0.340 0.000 0.790 13 S HN 0.098 nan 8.310 nan 0.000 0.504 14 W N 2.360 123.663 121.300 0.005 0.000 2.215 14 W HA 0.685 5.349 4.660 0.007 0.000 0.342 14 W C 1.067 177.582 176.519 -0.006 0.000 1.237 14 W CA -1.092 56.226 57.345 -0.045 0.000 1.283 14 W CB -0.171 29.222 29.460 -0.112 0.000 1.131 14 W HN 0.204 nan 8.180 nan 0.000 0.606 15 G N 3.212 112.128 108.800 0.194 0.000 2.442 15 G HA2 0.417 4.381 3.960 0.005 0.000 0.249 15 G HA3 0.417 4.381 3.960 0.005 0.000 0.249 15 G C -2.193 172.781 174.900 0.122 0.000 1.263 15 G CA -0.846 44.325 45.100 0.119 0.000 0.846 15 G HN 0.166 nan 8.290 nan 0.000 0.555 16 P HA 0.435 nan 4.420 nan 0.000 0.279 16 P C -0.092 177.245 177.300 0.062 0.000 1.282 16 P CA -0.416 62.732 63.100 0.080 0.000 0.788 16 P CB 1.095 32.833 31.700 0.064 0.000 1.139 17 I N -4.533 116.072 120.570 0.059 0.000 2.892 17 I HA 0.628 4.802 4.170 0.005 0.000 0.306 17 I C -0.953 175.180 176.117 0.027 0.000 1.078 17 I CA -0.735 60.584 61.300 0.031 0.000 1.032 17 I CB 2.329 40.340 38.000 0.019 0.000 1.229 17 I HN 0.019 nan 8.210 nan 0.000 0.435 18 T N 3.522 118.072 114.554 -0.007 0.000 2.792 18 T HA 0.512 4.865 4.350 0.005 0.000 0.280 18 T C -0.491 174.160 174.700 -0.082 0.000 0.990 18 T CA -0.434 61.656 62.100 -0.017 0.000 0.960 18 T CB 1.663 70.524 68.868 -0.010 0.000 0.939 18 T HN 0.414 nan 8.240 nan 0.000 0.439 19 V N 4.573 124.405 119.914 -0.137 0.000 2.328 19 V HA 0.387 4.511 4.120 0.005 0.000 0.278 19 V C 0.643 176.633 176.094 -0.174 0.000 1.021 19 V CA -0.863 61.264 62.300 -0.288 0.000 0.838 19 V CB 1.049 32.391 31.823 -0.802 0.000 0.999 19 V HN 1.069 nan 8.190 nan 0.000 0.447 20 T N 4.100 118.575 114.554 -0.132 0.000 2.762 20 T HA 0.501 4.855 4.350 0.005 0.000 0.303 20 T C -2.337 172.313 174.700 -0.083 0.000 0.977 20 T CA -1.913 60.140 62.100 -0.079 0.000 0.961 20 T CB 0.874 69.707 68.868 -0.059 0.000 0.944 20 T HN 0.380 nan 8.240 nan 0.000 0.481 21 P HA 0.220 nan 4.420 nan 0.000 0.267 21 P C 0.233 177.509 177.300 -0.041 0.000 1.200 21 P CA -0.152 62.923 63.100 -0.041 0.000 0.772 21 P CB 0.498 32.202 31.700 0.007 0.000 0.855 22 T N -0.018 114.506 114.554 -0.050 0.000 2.927 22 T HA 0.393 4.746 4.350 0.005 0.000 0.281 22 T C 1.108 175.789 174.700 -0.032 0.000 0.998 22 T CA -0.072 61.998 62.100 -0.050 0.000 1.019 22 T CB 0.423 69.245 68.868 -0.076 0.000 1.061 22 T HN 0.518 nan 8.240 nan 0.000 0.518 23 T N -1.428 113.111 114.554 -0.026 0.000 2.985 23 T HA 0.148 4.501 4.350 0.005 0.000 0.254 23 T C 0.621 175.313 174.700 -0.012 0.000 1.021 23 T CA 0.183 62.276 62.100 -0.012 0.000 0.957 23 T CB -0.011 68.853 68.868 -0.006 0.000 1.047 23 T HN 0.641 nan 8.240 nan 0.000 0.511 24 D N 1.038 121.424 120.400 -0.023 0.000 2.463 24 D HA 0.304 4.947 4.640 0.005 0.000 0.224 24 D C 1.713 177.994 176.300 -0.033 0.000 1.174 24 D CA -0.318 53.671 54.000 -0.020 0.000 0.829 24 D CB -0.355 40.434 40.800 -0.017 0.000 0.993 24 D HN 0.341 nan 8.370 nan 0.000 0.497 25 G N 0.082 108.848 108.800 -0.057 0.000 2.422 25 G HA2 0.263 4.226 3.960 0.005 0.000 0.218 25 G HA3 0.263 4.226 3.960 0.005 0.000 0.218 25 G C 1.110 175.998 174.900 -0.020 0.000 1.140 25 G CA 0.322 45.350 45.100 -0.121 0.000 0.775 25 G HN 0.782 nan 8.290 nan 0.000 0.545 26 G N -0.324 108.504 108.800 0.045 0.000 2.593 26 G HA2 -0.194 3.769 3.960 0.005 0.000 0.237 26 G HA3 -0.194 3.769 3.960 0.005 0.000 0.237 26 G C -0.400 174.608 174.900 0.180 0.000 1.312 26 G CA 0.021 45.176 45.100 0.091 0.000 0.896 26 G HN 0.583 nan 8.290 nan 0.000 0.574 27 E N -0.524 119.758 120.200 0.138 0.000 2.222 27 E HA 0.612 4.965 4.350 0.005 0.000 0.272 27 E C 0.000 176.635 176.600 0.058 0.000 0.982 27 E CA -0.052 56.405 56.400 0.094 0.000 0.842 27 E CB 1.852 31.569 29.700 0.029 0.000 1.144 27 E HN 0.576 nan 8.360 nan 0.000 0.397 28 T N 0.046 114.527 114.554 -0.120 0.000 2.887 28 T HA 0.258 4.611 4.350 0.005 0.000 0.288 28 T C 0.586 175.178 174.700 -0.180 0.000 1.021 28 T CA -0.768 61.207 62.100 -0.209 0.000 1.000 28 T CB 0.925 69.457 68.868 -0.561 0.000 1.034 28 T HN 0.627 nan 8.240 nan 0.000 0.467 29 R N 1.998 122.341 120.500 -0.261 0.000 2.280 29 R HA 0.160 4.504 4.340 0.005 0.000 0.207 29 R C -0.351 175.649 176.300 -0.501 0.000 1.043 29 R CA 0.635 56.490 56.100 -0.408 0.000 1.006 29 R CB -0.373 29.600 30.300 -0.545 0.000 0.885 29 R HN 0.348 nan 8.270 nan 0.000 0.467 30 F N 1.916 121.810 119.950 -0.094 0.000 2.411 30 F HA 0.223 4.754 4.527 0.006 0.000 0.350 30 F C 0.857 176.626 175.800 -0.053 0.000 1.114 30 F CA -1.048 56.919 58.000 -0.056 0.000 1.135 30 F CB 1.232 40.210 39.000 -0.036 0.000 1.120 30 F HN -0.143 nan 8.300 nan 0.000 0.495 31 D N 1.786 122.270 120.400 0.139 0.000 2.219 31 D HA 0.068 4.711 4.640 0.005 0.000 0.205 31 D C 1.004 177.371 176.300 0.112 0.000 0.970 31 D CA 0.889 54.942 54.000 0.088 0.000 0.851 31 D CB 0.246 41.089 40.800 0.072 0.000 0.943 31 D HN 0.655 nan 8.370 nan 0.000 0.488 32 G N -0.287 108.611 108.800 0.163 0.000 2.692 32 G HA2 0.540 4.504 3.960 0.005 0.000 0.291 32 G HA3 0.540 4.504 3.960 0.005 0.000 0.291 32 G C -1.755 173.240 174.900 0.158 0.000 1.423 32 G CA -0.776 44.415 45.100 0.151 0.000 0.843 32 G HN 0.074 nan 8.290 nan 0.000 0.486 33 Q N -0.727 119.153 119.800 0.133 0.000 2.377 33 Q HA 0.679 5.023 4.340 0.005 0.000 0.279 33 Q C -1.576 174.489 176.000 0.108 0.000 1.049 33 Q CA -1.002 54.864 55.803 0.105 0.000 0.825 33 Q CB 2.341 31.098 28.738 0.032 0.000 1.401 33 Q HN 0.488 nan 8.270 nan 0.000 0.404 34 I N 2.430 123.054 120.570 0.089 0.000 2.339 34 I HA 0.321 4.494 4.170 0.005 0.000 0.290 34 I C -0.442 175.606 176.117 -0.114 0.000 0.994 34 I CA -1.182 60.060 61.300 -0.097 0.000 1.191 34 I CB 1.219 38.965 38.000 -0.424 0.000 1.343 34 I HN 0.574 nan 8.210 nan 0.000 0.458 35 I N 7.512 128.038 120.570 -0.073 0.000 2.322 35 I HA 0.142 4.315 4.170 0.005 0.000 0.292 35 I C 0.157 176.183 176.117 -0.153 0.000 1.060 35 I CA -0.352 60.905 61.300 -0.072 0.000 1.309 35 I CB 0.869 38.857 38.000 -0.019 0.000 1.415 35 I HN 0.189 nan 8.210 nan 0.000 0.492 36 V N 7.246 127.036 119.914 -0.207 0.000 2.318 36 V HA 0.223 4.346 4.120 0.005 0.000 0.271 36 V C 0.472 176.466 176.094 -0.166 0.000 1.030 36 V CA -0.686 61.434 62.300 -0.301 0.000 0.844 36 V CB 1.030 32.568 31.823 -0.475 0.000 1.015 36 V HN 0.698 nan 8.190 nan 0.000 0.460 37 Q N 4.579 124.321 119.800 -0.096 0.000 2.314 37 Q HA 0.287 4.631 4.340 0.005 0.000 0.257 37 Q C 0.322 176.393 176.000 0.118 0.000 0.975 37 Q CA -0.574 55.234 55.803 0.007 0.000 0.933 37 Q CB 1.074 29.852 28.738 0.066 0.000 1.195 37 Q HN 0.650 nan 8.270 nan 0.000 0.426 38 M N 2.320 121.964 119.600 0.072 0.000 2.441 38 M HA 0.146 4.630 4.480 0.005 0.000 0.244 38 M C -0.301 176.113 176.300 0.190 0.000 1.122 38 M CA 0.763 56.164 55.300 0.168 0.000 1.041 38 M CB -0.290 32.381 32.600 0.119 0.000 1.438 38 M HN 0.656 nan 8.290 nan 0.000 0.484 39 E N -1.809 118.317 120.200 -0.123 0.000 2.423 39 E HA 0.247 4.600 4.350 0.005 0.000 0.280 39 E C -0.403 175.630 176.600 -0.945 0.000 1.030 39 E CA -0.511 55.550 56.400 -0.564 0.000 0.812 39 E CB 0.758 30.295 29.700 -0.271 0.000 1.313 39 E HN -0.110 nan 8.360 nan 0.000 0.456 40 N N 0.727 118.639 118.700 -1.312 0.000 2.467 40 N HA -0.070 4.673 4.740 0.005 0.000 0.184 40 N C -0.308 174.941 175.510 -0.435 0.000 1.106 40 N CA 0.140 52.538 53.050 -1.085 0.000 0.892 40 N CB 0.171 37.769 38.487 -1.482 0.000 0.969 40 N HN 0.600 nan 8.380 nan 0.000 0.454 41 D N 0.479 120.706 120.400 -0.289 0.000 2.648 41 D HA -0.088 4.555 4.640 0.005 0.000 0.229 41 D C -1.465 174.777 176.300 -0.097 0.000 1.119 41 D CA -0.987 52.947 54.000 -0.109 0.000 0.850 41 D CB 1.246 42.066 40.800 0.032 0.000 1.169 41 D HN 0.140 nan 8.370 nan 0.000 0.489 42 P HA -0.187 nan 4.420 nan 0.000 0.216 42 P C 1.556 178.825 177.300 -0.051 0.000 1.154 42 P CA 0.730 63.801 63.100 -0.048 0.000 0.865 42 P CB 0.230 31.913 31.700 -0.030 0.000 0.789 43 V N -0.919 118.979 119.914 -0.027 0.000 2.427 43 V HA -0.170 3.954 4.120 0.005 0.000 0.248 43 V C 2.448 178.472 176.094 -0.117 0.000 1.051 43 V CA 1.554 63.828 62.300 -0.044 0.000 1.048 43 V CB -1.110 30.732 31.823 0.032 0.000 0.666 43 V HN -0.025 nan 8.190 nan 0.000 0.456 44 V N 0.443 120.258 119.914 -0.164 0.000 2.307 44 V HA -0.231 3.892 4.120 0.005 0.000 0.245 44 V C 2.739 178.748 176.094 -0.142 0.000 1.045 44 V CA 1.987 64.155 62.300 -0.220 0.000 1.024 44 V CB -1.117 30.542 31.823 -0.273 0.000 0.651 44 V HN 0.547 nan 8.190 nan 0.000 0.449 45 A N -0.464 122.287 122.820 -0.114 0.000 1.908 45 A HA -0.278 4.045 4.320 0.005 0.000 0.218 45 A C 2.321 179.864 177.584 -0.069 0.000 1.181 45 A CA 2.254 54.248 52.037 -0.071 0.000 0.627 45 A CB -0.479 18.489 19.000 -0.053 0.000 0.818 45 A HN 0.510 nan 8.150 nan 0.000 0.445 46 K N -0.593 119.761 120.400 -0.078 0.000 2.026 46 K HA -0.056 4.267 4.320 0.005 0.000 0.208 46 K C 2.267 178.811 176.600 -0.093 0.000 1.048 46 K CA 1.113 57.351 56.287 -0.081 0.000 0.929 46 K CB -0.305 32.146 32.500 -0.081 0.000 0.713 46 K HN 0.420 nan 8.250 nan 0.000 0.439 47 A N 0.957 123.714 122.820 -0.105 0.000 1.908 47 A HA -0.163 4.160 4.320 0.005 0.000 0.218 47 A C 2.272 179.801 177.584 -0.092 0.000 1.181 47 A CA 2.007 53.979 52.037 -0.108 0.000 0.627 47 A CB -0.750 18.174 19.000 -0.127 0.000 0.818 47 A HN 0.420 nan 8.150 nan 0.000 0.445 48 A N -0.218 122.550 122.820 -0.086 0.000 1.898 48 A HA 0.197 4.520 4.320 0.005 0.000 0.216 48 A C 2.523 180.062 177.584 -0.076 0.000 1.181 48 A CA 2.025 54.021 52.037 -0.069 0.000 0.620 48 A CB -1.047 17.921 19.000 -0.053 0.000 0.819 48 A HN 1.054 nan 8.150 nan 0.000 0.442 49 A N 0.490 123.257 122.820 -0.087 0.000 1.877 49 A HA -0.216 4.108 4.320 0.005 0.000 0.216 49 A C 1.934 179.434 177.584 -0.139 0.000 1.186 49 A CA 1.832 53.795 52.037 -0.124 0.000 0.620 49 A CB -0.682 18.254 19.000 -0.106 0.000 0.822 49 A HN 0.559 nan 8.150 nan 0.000 0.443 50 N N 0.296 118.930 118.700 -0.110 0.000 2.069 50 N HA -0.123 4.620 4.740 0.005 0.000 0.191 50 N C 1.684 177.135 175.510 -0.098 0.000 1.031 50 N CA 1.506 54.493 53.050 -0.105 0.000 0.852 50 N CB -0.600 37.830 38.487 -0.095 0.000 1.018 50 N HN 0.509 nan 8.380 nan 0.000 0.423 51 L N 0.812 121.988 121.223 -0.079 0.000 2.079 51 L HA -0.146 4.197 4.340 0.005 0.000 0.210 51 L C 2.439 179.283 176.870 -0.043 0.000 1.081 51 L CA 1.238 56.048 54.840 -0.050 0.000 0.752 51 L CB -0.486 41.558 42.059 -0.026 0.000 0.896 51 L HN 0.132 nan 8.230 nan 0.000 0.433 52 A N 0.210 122.986 122.820 -0.074 0.000 1.898 52 A HA -0.111 4.212 4.320 0.005 0.000 0.216 52 A C 2.417 179.925 177.584 -0.127 0.000 1.181 52 A CA 1.579 53.565 52.037 -0.086 0.000 0.620 52 A CB -1.260 17.610 19.000 -0.216 0.000 0.819 52 A HN 0.439 nan 8.150 nan 0.000 0.442 53 G N -0.495 108.199 108.800 -0.176 0.000 2.450 53 G HA2 -0.274 3.689 3.960 0.005 0.000 0.220 53 G HA3 -0.274 3.689 3.960 0.005 0.000 0.220 53 G C 1.631 176.458 174.900 -0.121 0.000 1.130 53 G CA 1.187 46.197 45.100 -0.149 0.000 0.760 53 G HN 0.543 nan 8.290 nan 0.000 0.557 54 K N -0.400 119.905 120.400 -0.158 0.000 2.057 54 K HA -0.084 4.239 4.320 0.005 0.000 0.206 54 K C 0.332 176.649 176.600 -0.472 0.000 1.050 54 K CA 0.856 56.957 56.287 -0.310 0.000 0.935 54 K CB -0.023 32.261 32.500 -0.360 0.000 0.715 54 K HN 0.354 nan 8.250 nan 0.000 0.439 55 H N -1.096 117.996 119.070 0.036 0.000 2.471 55 H HA 0.246 4.805 4.556 0.005 0.000 0.234 55 H C 0.462 175.849 175.328 0.098 0.000 1.388 55 H CA 0.039 56.127 56.048 0.067 0.000 1.198 55 H CB 1.017 30.828 29.762 0.082 0.000 1.714 55 H HN 0.180 nan 8.280 nan 0.000 0.536 56 A N 0.841 123.755 122.820 0.157 0.000 1.940 56 A HA -0.192 4.132 4.320 0.005 0.000 0.219 56 A C 2.060 179.813 177.584 0.282 0.000 1.176 56 A CA 1.518 53.685 52.037 0.216 0.000 0.631 56 A CB -0.037 19.048 19.000 0.141 0.000 0.814 56 A HN 0.476 nan 8.150 nan 0.000 0.446 57 E N 0.105 120.421 120.200 0.193 0.000 2.268 57 E HA -0.053 4.301 4.350 0.005 0.000 0.195 57 E C 0.705 177.384 176.600 0.132 0.000 0.995 57 E CA 0.998 57.484 56.400 0.143 0.000 0.836 57 E CB -0.045 29.721 29.700 0.110 0.000 0.763 57 E HN 0.647 nan 8.360 nan 0.000 0.491 58 S N -0.050 115.748 115.700 0.164 0.000 2.128 58 S HA 0.488 4.961 4.470 0.005 0.000 0.157 58 S C -0.613 174.093 174.600 0.178 0.000 1.650 58 S CA -0.762 57.523 58.200 0.142 0.000 1.269 58 S CB 0.872 64.139 63.200 0.112 0.000 1.227 58 S HN -0.089 nan 8.310 nan 0.000 0.405 59 S N 0.898 116.724 115.700 0.210 0.000 2.543 59 S HA 0.610 5.083 4.470 0.005 0.000 0.271 59 S C -1.026 173.721 174.600 0.244 0.000 1.148 59 S CA -0.674 57.665 58.200 0.231 0.000 0.914 59 S CB 1.885 65.244 63.200 0.264 0.000 1.096 59 S HN 0.462 nan 8.310 nan 0.000 0.471 60 V N 2.773 122.794 119.914 0.179 0.000 2.487 60 V HA 0.504 4.628 4.120 0.005 0.000 0.298 60 V C -0.556 175.623 176.094 0.141 0.000 1.028 60 V CA -0.702 61.690 62.300 0.154 0.000 0.860 60 V CB 1.841 33.743 31.823 0.133 0.000 0.991 60 V HN 0.713 nan 8.190 nan 0.000 0.427 61 V N 5.776 125.812 119.914 0.203 0.000 2.364 61 V HA 0.452 4.575 4.120 0.005 0.000 0.272 61 V C -0.021 176.115 176.094 0.070 0.000 1.036 61 V CA -0.461 61.906 62.300 0.111 0.000 0.880 61 V CB 1.480 33.385 31.823 0.136 0.000 0.991 61 V HN 0.593 nan 8.190 nan 0.000 0.460 62 V N 5.338 125.231 119.914 -0.036 0.000 2.513 62 V HA 0.421 4.545 4.120 0.005 0.000 0.299 62 V C -0.160 175.874 176.094 -0.100 0.000 1.035 62 V CA -0.634 61.635 62.300 -0.052 0.000 0.889 62 V CB 1.922 33.623 31.823 -0.204 0.000 0.988 62 V HN 0.909 nan 8.190 nan 0.000 0.440 63 Q N 3.534 123.300 119.800 -0.057 0.000 2.307 63 Q HA 0.631 4.974 4.340 0.005 0.000 0.262 63 Q C -1.209 174.622 176.000 -0.282 0.000 0.961 63 Q CA -0.639 55.107 55.803 -0.096 0.000 0.882 63 Q CB 2.387 31.093 28.738 -0.053 0.000 1.264 63 Q HN 0.545 nan 8.270 nan 0.000 0.446 64 L N 3.307 124.366 121.223 -0.275 0.000 2.356 64 L HA 0.427 4.770 4.340 0.005 0.000 0.277 64 L C -1.063 175.713 176.870 -0.155 0.000 0.996 64 L CA -0.401 54.273 54.840 -0.276 0.000 0.822 64 L CB 1.333 43.120 42.059 -0.453 0.000 1.256 64 L HN 0.610 nan 8.230 nan 0.000 0.413 65 D N 1.674 121.969 120.400 -0.176 0.000 2.549 65 D HA 0.316 4.959 4.640 0.005 0.000 0.270 65 D C 0.802 177.200 176.300 0.163 0.000 1.181 65 D CA 0.055 54.069 54.000 0.024 0.000 1.070 65 D CB 0.802 41.523 40.800 -0.131 0.000 1.154 65 D HN 0.458 nan 8.370 nan 0.000 0.602 66 S N -1.479 114.389 115.700 0.279 0.000 2.515 66 S HA -0.089 4.384 4.470 0.005 0.000 0.231 66 S C 0.669 175.382 174.600 0.188 0.000 0.987 66 S CA 0.380 58.773 58.200 0.322 0.000 0.936 66 S CB -0.284 63.118 63.200 0.337 0.000 0.766 66 S HN 0.460 nan 8.310 nan 0.000 0.528 67 D N 1.120 121.595 120.400 0.125 0.000 2.350 67 D HA 0.227 4.870 4.640 0.005 0.000 0.213 67 D C 1.488 177.835 176.300 0.078 0.000 1.031 67 D CA 0.819 54.873 54.000 0.090 0.000 0.861 67 D CB 0.269 41.108 40.800 0.066 0.000 0.926 67 D HN 0.596 nan 8.370 nan 0.000 0.520 68 G N 1.195 110.039 108.800 0.073 0.000 2.176 68 G HA2 -0.244 3.719 3.960 0.005 0.000 0.253 68 G HA3 -0.244 3.719 3.960 0.005 0.000 0.253 68 G C 0.254 175.242 174.900 0.146 0.000 0.979 68 G CA -0.404 44.752 45.100 0.094 0.000 0.641 68 G HN 0.173 nan 8.290 nan 0.000 0.530 69 N N 0.418 119.161 118.700 0.072 0.000 2.530 69 N HA 0.561 5.304 4.740 0.005 0.000 0.273 69 N C -0.045 175.480 175.510 0.025 0.000 1.173 69 N CA 0.580 53.651 53.050 0.034 0.000 0.967 69 N CB 0.724 39.174 38.487 -0.062 0.000 1.109 69 N HN 0.682 nan 8.380 nan 0.000 0.453 70 Y N -1.157 119.102 120.300 -0.068 0.000 2.638 70 Y HA 0.716 5.268 4.550 0.004 0.000 0.339 70 Y C -0.573 175.285 175.900 -0.070 0.000 1.084 70 Y CA -1.425 56.611 58.100 -0.107 0.000 1.068 70 Y CB 1.500 39.972 38.460 0.020 0.000 1.294 70 Y HN 0.494 nan 8.280 nan 0.000 0.480 71 R N 0.552 121.044 120.500 -0.014 0.000 2.604 71 R HA 0.702 5.045 4.340 0.005 0.000 0.270 71 R C -2.264 174.109 176.300 0.121 0.000 1.052 71 R CA -1.028 55.047 56.100 -0.042 0.000 0.902 71 R CB 1.783 32.014 30.300 -0.115 0.000 1.233 71 R HN 0.588 nan 8.270 nan 0.000 0.455 72 V N 3.212 123.220 119.914 0.157 0.000 2.508 72 V HA 0.091 4.214 4.120 0.005 0.000 0.281 72 V C 1.193 177.346 176.094 0.099 0.000 1.041 72 V CA -0.078 62.323 62.300 0.168 0.000 1.016 72 V CB 1.269 33.200 31.823 0.181 0.000 0.984 72 V HN 0.742 nan 8.190 nan 0.000 0.478 73 V N 1.959 121.942 119.914 0.115 0.000 3.477 73 V HA 0.485 4.609 4.120 0.005 0.000 0.297 73 V C -0.209 176.005 176.094 0.200 0.000 1.433 73 V CA -0.006 62.367 62.300 0.121 0.000 1.052 73 V CB -0.489 31.400 31.823 0.109 0.000 0.895 73 V HN 0.739 nan 8.190 nan 0.000 0.438 74 Y N -0.041 120.288 120.300 0.048 0.000 2.521 74 Y HA 0.610 5.163 4.550 0.005 0.000 0.326 74 Y C -0.025 175.911 175.900 0.059 0.000 1.176 74 Y CA 0.100 58.227 58.100 0.045 0.000 1.079 74 Y CB 1.097 39.578 38.460 0.034 0.000 1.341 74 Y HN 0.839 nan 8.280 nan 0.000 0.456 75 G N 3.708 111.929 108.800 -0.965 0.000 2.757 75 G HA2 0.005 3.969 3.960 0.005 0.000 0.638 75 G HA3 0.005 3.969 3.960 0.005 0.000 0.638 75 G C -1.664 173.086 174.900 -0.251 0.000 1.344 75 G CA -0.194 44.469 45.100 -0.728 0.000 0.855 75 G HN 0.975 nan 8.290 nan 0.000 0.537 76 D N 0.365 120.681 120.400 -0.142 0.000 2.462 76 D HA 0.602 5.246 4.640 0.005 0.000 0.245 76 D C -0.483 175.831 176.300 0.023 0.000 1.122 76 D CA -1.875 52.096 54.000 -0.048 0.000 0.864 76 D CB 1.666 42.435 40.800 -0.052 0.000 1.098 76 D HN 0.089 nan 8.370 nan 0.000 0.541 77 P HA -0.122 nan 4.420 nan 0.000 0.219 77 P C 1.084 178.412 177.300 0.046 0.000 1.146 77 P CA 0.677 63.852 63.100 0.124 0.000 0.808 77 P CB 0.380 32.115 31.700 0.059 0.000 0.779 78 S N -0.040 115.661 115.700 0.002 0.000 2.402 78 S HA -0.110 4.363 4.470 0.005 0.000 0.229 78 S C 1.827 176.437 174.600 0.016 0.000 1.021 78 S CA 1.198 59.393 58.200 -0.007 0.000 0.974 78 S CB -0.505 62.683 63.200 -0.020 0.000 0.800 78 S HN 0.142 nan 8.310 nan 0.000 0.484 79 K N 1.025 121.440 120.400 0.025 0.000 2.504 79 K HA 0.139 4.462 4.320 0.005 0.000 0.195 79 K C -0.076 176.558 176.600 0.057 0.000 1.036 79 K CA 0.165 56.473 56.287 0.034 0.000 0.984 79 K CB -0.242 32.274 32.500 0.027 0.000 0.788 79 K HN 0.310 nan 8.250 nan 0.000 0.488 80 L N 2.138 123.409 121.223 0.079 0.000 2.360 80 L HA 0.183 4.527 4.340 0.005 0.000 0.276 80 L C -0.538 176.388 176.870 0.093 0.000 1.121 80 L CA -0.268 54.637 54.840 0.108 0.000 0.845 80 L CB 0.545 42.702 42.059 0.163 0.000 1.143 80 L HN 0.287 nan 8.230 nan 0.000 0.452 81 D N 1.280 121.735 120.400 0.091 0.000 2.671 81 D HA 0.672 5.315 4.640 0.005 0.000 0.273 81 D C 0.031 176.379 176.300 0.080 0.000 1.264 81 D CA 0.054 54.099 54.000 0.076 0.000 0.788 81 D CB 1.027 41.859 40.800 0.053 0.000 1.324 81 D HN 0.698 nan 8.370 nan 0.000 0.424 82 G N 0.170 109.010 108.800 0.067 0.000 2.539 82 G HA2 -0.247 3.716 3.960 0.005 0.000 0.256 82 G HA3 -0.247 3.716 3.960 0.005 0.000 0.256 82 G C -0.451 174.502 174.900 0.089 0.000 1.233 82 G CA -0.014 45.124 45.100 0.064 0.000 0.936 82 G HN 0.805 nan 8.290 nan 0.000 0.571 83 K N 0.547 121.005 120.400 0.096 0.000 2.378 83 K HA 0.465 4.788 4.320 0.005 0.000 0.288 83 K C 0.160 176.933 176.600 0.288 0.000 1.057 83 K CA -0.130 56.250 56.287 0.155 0.000 0.971 83 K CB -0.262 32.291 32.500 0.090 0.000 0.975 83 K HN 0.421 nan 8.250 nan 0.000 0.475 84 L N 4.412 125.796 121.223 0.269 0.000 2.334 84 L HA 0.544 4.887 4.340 0.005 0.000 0.273 84 L C 0.040 176.938 176.870 0.045 0.000 1.013 84 L CA -1.024 53.944 54.840 0.214 0.000 0.816 84 L CB 1.842 44.004 42.059 0.173 0.000 1.278 84 L HN 0.608 nan 8.230 nan 0.000 0.431 85 R N 1.159 121.504 120.500 -0.258 0.000 2.664 85 R HA 0.477 4.820 4.340 0.005 0.000 0.286 85 R C -1.857 174.486 176.300 0.072 0.000 0.967 85 R CA -0.569 55.206 56.100 -0.542 0.000 0.933 85 R CB 1.552 30.961 30.300 -1.485 0.000 1.146 85 R HN 0.419 nan 8.270 nan 0.000 0.468 86 W N 2.762 123.970 121.300 -0.154 0.000 2.475 86 W HA 0.372 5.035 4.660 0.004 0.000 0.317 86 W C -0.534 175.944 176.519 -0.069 0.000 1.046 86 W CA -0.700 56.597 57.345 -0.079 0.000 1.215 86 W CB 1.677 31.126 29.460 -0.018 0.000 1.335 86 W HN 0.424 nan 8.180 nan 0.000 0.471 87 Q N 4.031 123.904 119.800 0.122 0.000 2.372 87 Q HA 0.433 4.776 4.340 0.005 0.000 0.259 87 Q C -0.425 175.580 176.000 0.009 0.000 0.993 87 Q CA -0.745 55.092 55.803 0.056 0.000 0.854 87 Q CB 1.763 30.515 28.738 0.023 0.000 1.231 87 Q HN 0.353 nan 8.270 nan 0.000 0.462 88 L N 3.034 124.260 121.223 0.005 0.000 2.290 88 L HA 0.417 4.760 4.340 0.005 0.000 0.284 88 L C -0.290 176.534 176.870 -0.077 0.000 1.078 88 L CA -0.787 54.025 54.840 -0.047 0.000 0.815 88 L CB 0.738 42.763 42.059 -0.056 0.000 1.162 88 L HN 0.266 nan 8.230 nan 0.000 0.435 89 V N 2.312 122.172 119.914 -0.090 0.000 2.409 89 V HA 0.938 5.062 4.120 0.005 0.000 0.291 89 V C 0.399 176.411 176.094 -0.136 0.000 1.020 89 V CA -0.377 61.854 62.300 -0.114 0.000 0.848 89 V CB 1.200 32.958 31.823 -0.109 0.000 0.990 89 V HN 0.985 nan 8.190 nan 0.000 0.430 90 G N 2.390 111.076 108.800 -0.189 0.000 2.441 90 G HA2 0.401 4.365 3.960 0.005 0.000 0.294 90 G HA3 0.401 4.365 3.960 0.005 0.000 0.294 90 G C -1.695 173.036 174.900 -0.283 0.000 1.393 90 G CA -0.831 44.137 45.100 -0.220 0.000 0.796 90 G HN 0.570 nan 8.290 nan 0.000 0.494 91 H N -0.155 118.854 119.070 -0.102 0.000 2.580 91 H HA 0.472 5.031 4.556 0.005 0.000 0.322 91 H C 0.984 176.240 175.328 -0.120 0.000 1.082 91 H CA 0.615 56.605 56.048 -0.097 0.000 1.383 91 H CB 1.341 31.051 29.762 -0.087 0.000 1.450 91 H HN 0.729 nan 8.280 nan 0.000 0.505 92 G N 3.247 112.047 108.800 0.001 0.000 2.406 92 G HA2 0.354 4.317 3.960 0.005 0.000 0.251 92 G HA3 0.354 4.317 3.960 0.005 0.000 0.251 92 G C 0.085 174.975 174.900 -0.017 0.000 1.271 92 G CA -0.430 44.626 45.100 -0.073 0.000 0.859 92 G HN 0.547 nan 8.290 nan 0.000 0.540 93 R N 0.734 121.217 120.500 -0.028 0.000 2.869 93 R HA 0.436 4.780 4.340 0.005 0.000 0.263 93 R C -1.101 175.216 176.300 0.028 0.000 1.066 93 R CA -1.005 55.093 56.100 -0.004 0.000 0.960 93 R CB 1.602 31.891 30.300 -0.019 0.000 1.221 93 R HN 0.473 nan 8.270 nan 0.000 0.474 94 D N 1.327 121.754 120.400 0.045 0.000 3.026 94 D HA -0.159 4.484 4.640 0.005 0.000 0.248 94 D C -0.685 175.676 176.300 0.101 0.000 1.100 94 D CA 0.836 54.874 54.000 0.064 0.000 0.855 94 D CB -1.281 39.549 40.800 0.050 0.000 1.011 94 D HN 0.520 nan 8.370 nan 0.000 0.423 95 H N 0.390 119.466 119.070 0.010 0.000 2.852 95 H HA 0.433 4.993 4.556 0.005 0.000 0.362 95 H C 0.673 176.015 175.328 0.024 0.000 1.122 95 H CA 1.076 57.133 56.048 0.015 0.000 1.419 95 H CB 0.659 30.424 29.762 0.004 0.000 1.401 95 H HN 0.329 nan 8.280 nan 0.000 0.609 96 S N 1.496 116.853 115.700 -0.572 0.000 2.843 96 S HA 0.164 4.637 4.470 0.005 0.000 0.301 96 S C 0.919 175.186 174.600 -0.554 0.000 1.206 96 S CA -0.284 57.653 58.200 -0.438 0.000 0.875 96 S CB 0.654 63.762 63.200 -0.153 0.000 1.248 96 S HN 0.799 nan 8.310 nan 0.000 0.555 97 E N 0.459 120.511 120.200 -0.247 0.000 2.204 97 E HA -0.125 4.229 4.350 0.005 0.000 0.195 97 E C 1.088 177.646 176.600 -0.070 0.000 0.990 97 E CA 1.685 58.004 56.400 -0.135 0.000 0.821 97 E CB -0.773 28.888 29.700 -0.065 0.000 0.750 97 E HN 0.745 nan 8.360 nan 0.000 0.477 98 T N -1.569 112.954 114.554 -0.052 0.000 3.243 98 T HA 0.226 4.579 4.350 0.005 0.000 0.264 98 T C -0.011 174.727 174.700 0.065 0.000 1.000 98 T CA -0.415 61.699 62.100 0.023 0.000 0.901 98 T CB -0.194 68.699 68.868 0.042 0.000 1.083 98 T HN 0.088 nan 8.240 nan 0.000 0.559 99 N N 1.216 119.943 118.700 0.047 0.000 4.095 99 N HA -0.178 4.565 4.740 0.005 0.000 0.258 99 N C -0.850 174.770 175.510 0.182 0.000 0.898 99 N CA 0.444 53.619 53.050 0.207 0.000 0.984 99 N CB -1.201 37.401 38.487 0.192 0.000 0.928 99 N HN 0.442 nan 8.380 nan 0.000 0.560 100 N N 1.053 119.871 118.700 0.195 0.000 2.454 100 N HA 0.045 4.788 4.740 0.005 0.000 0.254 100 N C 1.176 176.765 175.510 0.131 0.000 1.228 100 N CA 1.100 54.223 53.050 0.122 0.000 0.900 100 N CB 0.238 38.744 38.487 0.031 0.000 1.089 100 N HN 0.701 nan 8.380 nan 0.000 0.449 101 T N -0.950 113.689 114.554 0.141 0.000 3.040 101 T HA 0.243 4.597 4.350 0.005 0.000 0.250 101 T C 0.607 175.511 174.700 0.340 0.000 1.058 101 T CA 0.104 62.351 62.100 0.245 0.000 0.988 101 T CB 0.664 69.628 68.868 0.160 0.000 0.993 101 T HN 0.354 nan 8.240 nan 0.000 0.519 102 R N 0.263 120.850 120.500 0.145 0.000 2.604 102 R HA 0.613 4.956 4.340 0.005 0.000 0.281 102 R C -2.154 174.073 176.300 -0.122 0.000 1.020 102 R CA -0.895 55.276 56.100 0.118 0.000 0.899 102 R CB 2.188 32.542 30.300 0.090 0.000 1.205 102 R HN 0.164 nan 8.270 nan 0.000 0.450 103 L N 1.742 122.877 121.223 -0.146 0.000 2.305 103 L HA 0.323 4.666 4.340 0.005 0.000 0.284 103 L C -0.075 176.797 176.870 0.003 0.000 1.013 103 L CA 0.524 55.250 54.840 -0.188 0.000 0.819 103 L CB 1.771 43.613 42.059 -0.361 0.000 1.227 103 L HN 0.785 nan 8.230 nan 0.000 0.417 104 S N 3.888 119.557 115.700 -0.051 0.000 3.533 104 S HA -0.162 4.311 4.470 0.005 0.000 0.347 104 S C 1.102 175.475 174.600 -0.378 0.000 1.101 104 S CA 1.343 59.488 58.200 -0.092 0.000 1.009 104 S CB -1.799 61.430 63.200 0.047 0.000 0.916 104 S HN 1.874 nan 8.310 nan 0.000 0.496 105 G N -1.516 107.105 108.800 -0.299 0.000 2.175 105 G HA2 -0.299 3.664 3.960 0.005 0.000 0.244 105 G HA3 -0.299 3.664 3.960 0.005 0.000 0.244 105 G C -0.296 174.392 174.900 -0.352 0.000 0.982 105 G CA 0.208 45.086 45.100 -0.370 0.000 0.641 105 G HN 0.678 nan 8.290 nan 0.000 0.527 106 Y N 1.701 122.071 120.300 0.116 0.000 2.377 106 Y HA 0.654 5.207 4.550 0.006 0.000 0.339 106 Y C 0.963 177.018 175.900 0.259 0.000 1.011 106 Y CA -0.766 57.434 58.100 0.166 0.000 1.093 106 Y CB 1.619 40.184 38.460 0.174 0.000 1.201 106 Y HN 0.376 nan 8.280 nan 0.000 0.455 107 S N 1.160 117.082 115.700 0.370 0.000 2.608 107 S HA 0.392 4.866 4.470 0.005 0.000 0.261 107 S C 1.342 176.110 174.600 0.282 0.000 1.314 107 S CA -0.185 58.208 58.200 0.322 0.000 0.992 107 S CB 1.091 64.402 63.200 0.186 0.000 0.935 107 S HN 0.883 nan 8.310 nan 0.000 0.564 108 A N 1.063 123.853 122.820 -0.050 0.000 1.902 108 A HA -0.095 4.228 4.320 0.005 0.000 0.217 108 A C 1.867 179.443 177.584 -0.013 0.000 1.181 108 A CA 1.761 53.540 52.037 -0.430 0.000 0.623 108 A CB -1.195 17.348 19.000 -0.762 0.000 0.818 108 A HN 0.907 nan 8.150 nan 0.000 0.443 109 D N -0.210 120.195 120.400 0.009 0.000 2.097 109 D HA -0.150 4.493 4.640 0.005 0.000 0.195 109 D C 1.926 178.276 176.300 0.083 0.000 0.989 109 D CA 1.650 55.673 54.000 0.038 0.000 0.827 109 D CB -0.417 40.404 40.800 0.035 0.000 0.966 109 D HN 0.674 nan 8.370 nan 0.000 0.456 110 E N 0.161 120.438 120.200 0.128 0.000 2.072 110 E HA -0.134 4.219 4.350 0.005 0.000 0.191 110 E C 2.118 178.780 176.600 0.103 0.000 0.985 110 E CA 0.196 56.680 56.400 0.141 0.000 0.801 110 E CB -0.067 29.771 29.700 0.230 0.000 0.750 110 E HN 0.070 nan 8.360 nan 0.000 0.452 111 L N 1.235 122.565 121.223 0.178 0.000 2.012 111 L HA -0.168 4.175 4.340 0.005 0.000 0.210 111 L C 2.247 179.253 176.870 0.227 0.000 1.073 111 L CA 2.079 57.016 54.840 0.162 0.000 0.748 111 L CB -0.728 41.548 42.059 0.362 0.000 0.891 111 L HN 0.063 nan 8.230 nan 0.000 0.431 112 A N -1.219 121.755 122.820 0.257 0.000 1.908 112 A HA -0.185 4.138 4.320 0.005 0.000 0.218 112 A C 2.263 179.898 177.584 0.086 0.000 1.181 112 A CA 2.212 54.325 52.037 0.127 0.000 0.627 112 A CB -1.146 17.823 19.000 -0.050 0.000 0.818 112 A HN 0.335 nan 8.150 nan 0.000 0.445 113 V N 0.135 120.089 119.914 0.067 0.000 2.358 113 V HA -0.256 3.867 4.120 0.005 0.000 0.246 113 V C 2.423 178.555 176.094 0.063 0.000 1.047 113 V CA 2.226 64.558 62.300 0.054 0.000 1.035 113 V CB -0.686 31.164 31.823 0.046 0.000 0.658 113 V HN 0.539 nan 8.190 nan 0.000 0.452 114 K N 0.077 120.496 120.400 0.031 0.000 2.032 114 K HA -0.148 4.176 4.320 0.005 0.000 0.209 114 K C 2.106 178.769 176.600 0.105 0.000 1.048 114 K CA 1.507 57.794 56.287 0.001 0.000 0.927 114 K CB -0.389 32.001 32.500 -0.184 0.000 0.712 114 K HN 0.368 nan 8.250 nan 0.000 0.441 115 L N 0.409 121.736 121.223 0.172 0.000 2.093 115 L HA -0.120 4.223 4.340 0.005 0.000 0.208 115 L C 2.638 179.737 176.870 0.382 0.000 1.085 115 L CA 0.841 55.897 54.840 0.359 0.000 0.755 115 L CB -0.616 41.752 42.059 0.515 0.000 0.904 115 L HN 0.192 nan 8.230 nan 0.000 0.435 116 A N 0.536 123.488 122.820 0.219 0.000 1.877 116 A HA -0.212 4.112 4.320 0.005 0.000 0.216 116 A C 2.345 180.006 177.584 0.129 0.000 1.186 116 A CA 1.659 53.781 52.037 0.143 0.000 0.620 116 A CB -0.323 18.718 19.000 0.070 0.000 0.822 116 A HN 0.308 nan 8.150 nan 0.000 0.443 117 K N -1.502 118.973 120.400 0.125 0.000 2.057 117 K HA -0.111 4.213 4.320 0.005 0.000 0.207 117 K C 1.791 178.475 176.600 0.140 0.000 1.049 117 K CA 1.512 57.867 56.287 0.113 0.000 0.931 117 K CB -0.355 32.207 32.500 0.103 0.000 0.714 117 K HN 0.515 nan 8.250 nan 0.000 0.440 118 F N 2.687 122.651 119.950 0.022 0.000 2.102 118 F HA -0.274 4.255 4.527 0.005 0.000 0.298 118 F C 2.584 178.378 175.800 -0.011 0.000 1.105 118 F CA 1.906 59.869 58.000 -0.063 0.000 1.239 118 F CB -0.632 38.255 39.000 -0.189 0.000 0.991 118 F HN -0.011 nan 8.300 nan 0.000 0.474 119 Q N 0.488 120.216 119.800 -0.119 0.000 2.062 119 Q HA -0.287 4.057 4.340 0.005 0.000 0.209 119 Q C 2.356 178.301 176.000 -0.092 0.000 0.996 119 Q CA 2.478 58.236 55.803 -0.076 0.000 0.859 119 Q CB -0.859 28.015 28.738 0.227 0.000 0.920 119 Q HN 0.549 nan 8.270 nan 0.000 0.415 120 Q N -0.265 119.522 119.800 -0.022 0.000 2.002 120 Q HA -0.176 4.167 4.340 0.005 0.000 0.204 120 Q C 2.280 178.268 176.000 -0.021 0.000 0.988 120 Q CA 2.055 57.855 55.803 -0.006 0.000 0.843 120 Q CB -0.718 28.033 28.738 0.022 0.000 0.908 120 Q HN 0.524 nan 8.270 nan 0.000 0.420 121 S N -0.395 115.299 115.700 -0.010 0.000 2.368 121 S HA -0.157 4.317 4.470 0.005 0.000 0.225 121 S C 1.876 176.491 174.600 0.025 0.000 1.030 121 S CA 1.263 59.495 58.200 0.054 0.000 0.999 121 S CB -0.489 62.818 63.200 0.178 0.000 0.844 121 S HN 0.437 nan 8.310 nan 0.000 0.459 122 F N 2.481 122.186 119.950 -0.410 0.000 2.113 122 F HA 0.010 4.540 4.527 0.004 0.000 0.297 122 F C 1.953 177.613 175.800 -0.232 0.000 1.103 122 F CA 1.884 59.578 58.000 -0.510 0.000 1.248 122 F CB -0.659 37.581 39.000 -1.265 0.000 0.999 122 F HN 0.250 nan 8.300 nan 0.000 0.475 123 N N -0.004 118.639 118.700 -0.095 0.000 2.309 123 N HA -0.188 4.555 4.740 0.005 0.000 0.182 123 N C 1.650 177.097 175.510 -0.105 0.000 1.018 123 N CA 1.444 54.444 53.050 -0.083 0.000 0.876 123 N CB -0.260 38.230 38.487 0.005 0.000 0.972 123 N HN 0.610 nan 8.380 nan 0.000 0.434 124 Q N -0.571 119.182 119.800 -0.078 0.000 2.250 124 Q HA 0.243 4.586 4.340 0.005 0.000 0.200 124 Q C 1.667 177.625 176.000 -0.070 0.000 0.941 124 Q CA 1.283 57.053 55.803 -0.056 0.000 0.872 124 Q CB -0.198 28.526 28.738 -0.023 0.000 0.965 124 Q HN 0.163 nan 8.270 nan 0.000 0.480 125 A N 0.566 123.339 122.820 -0.078 0.000 2.123 125 A HA 0.014 4.337 4.320 0.005 0.000 0.214 125 A C 1.355 178.850 177.584 -0.149 0.000 1.152 125 A CA 0.748 52.742 52.037 -0.071 0.000 0.728 125 A CB 0.033 19.042 19.000 0.015 0.000 0.814 125 A HN 0.334 nan 8.150 nan 0.000 0.464 126 E N 0.076 120.111 120.200 -0.274 0.000 2.583 126 E HA 0.069 4.422 4.350 0.005 0.000 0.213 126 E C -0.644 175.829 176.600 -0.213 0.000 0.989 126 E CA -0.359 55.845 56.400 -0.327 0.000 0.991 126 E CB -0.032 29.255 29.700 -0.689 0.000 1.040 126 E HN 0.512 nan 8.360 nan 0.000 0.481 127 N N 1.126 119.736 118.700 -0.149 0.000 2.727 127 N HA -0.186 4.557 4.740 0.005 0.000 0.251 127 N C -0.527 174.940 175.510 -0.072 0.000 1.040 127 N CA 0.834 53.831 53.050 -0.089 0.000 0.712 127 N CB -1.363 37.085 38.487 -0.066 0.000 0.912 127 N HN 0.304 nan 8.380 nan 0.000 0.545 128 I N 0.170 120.695 120.570 -0.075 0.000 2.740 128 I HA 0.285 4.458 4.170 0.005 0.000 0.303 128 I C 0.404 176.521 176.117 0.001 0.000 1.044 128 I CA -0.955 60.331 61.300 -0.023 0.000 1.064 128 I CB 1.815 39.819 38.000 0.007 0.000 1.249 128 I HN 0.123 nan 8.210 nan 0.000 0.433 129 N N 1.942 120.655 118.700 0.021 0.000 2.723 129 N HA 0.335 5.078 4.740 0.005 0.000 0.290 129 N C -1.091 174.443 175.510 0.040 0.000 1.882 129 N CA -0.625 52.440 53.050 0.024 0.000 0.851 129 N CB 0.435 38.929 38.487 0.012 0.000 1.234 129 N HN 0.412 nan 8.380 nan 0.000 0.491 130 N N 1.339 120.078 118.700 0.065 0.000 2.425 130 N HA 0.234 4.977 4.740 0.005 0.000 0.289 130 N C -1.472 174.094 175.510 0.093 0.000 1.074 130 N CA -0.514 52.583 53.050 0.078 0.000 0.905 130 N CB 2.044 40.592 38.487 0.102 0.000 1.586 130 N HN 0.546 nan 8.380 nan 0.000 0.490 131 K N 1.695 122.115 120.400 0.034 0.000 2.211 131 K HA 0.727 5.050 4.320 0.005 0.000 0.237 131 K C -2.639 173.884 176.600 -0.128 0.000 1.002 131 K CA -1.632 54.629 56.287 -0.044 0.000 0.885 131 K CB 1.482 33.930 32.500 -0.088 0.000 1.136 131 K HN 0.202 nan 8.250 nan 0.000 0.448 132 P HA 0.136 nan 4.420 nan 0.000 0.278 132 P C -0.775 176.389 177.300 -0.225 0.000 1.238 132 P CA -0.115 62.703 63.100 -0.469 0.000 0.794 132 P CB 0.917 31.911 31.700 -1.177 0.000 0.955 133 D N -0.894 119.478 120.400 -0.047 0.000 2.327 133 D HA 0.043 4.687 4.640 0.005 0.000 0.205 133 D C 0.234 176.598 176.300 0.107 0.000 0.989 133 D CA 1.198 55.238 54.000 0.066 0.000 0.873 133 D CB -0.088 40.830 40.800 0.196 0.000 0.955 133 D HN 0.550 nan 8.370 nan 0.000 0.515 134 H N -0.998 118.041 119.070 -0.052 0.000 2.894 134 H HA 0.524 5.084 4.556 0.006 0.000 0.367 134 H C -1.445 173.812 175.328 -0.117 0.000 1.144 134 H CA -0.629 55.396 56.048 -0.038 0.000 1.180 134 H CB 1.340 31.156 29.762 0.090 0.000 1.758 134 H HN -0.255 nan 8.280 nan 0.000 0.541 135 I N 3.461 123.851 120.570 -0.301 0.000 2.410 135 I HA 0.197 4.370 4.170 0.005 0.000 0.286 135 I C -0.379 175.713 176.117 -0.041 0.000 1.009 135 I CA -0.514 60.770 61.300 -0.026 0.000 1.111 135 I CB 1.770 39.854 38.000 0.139 0.000 1.262 135 I HN 0.434 nan 8.210 nan 0.000 0.443 136 S N 7.403 123.199 115.700 0.160 0.000 2.430 136 S HA 0.517 4.991 4.470 0.005 0.000 0.289 136 S C -0.168 174.465 174.600 0.055 0.000 1.143 136 S CA -0.547 57.746 58.200 0.155 0.000 1.067 136 S CB 0.189 63.493 63.200 0.172 0.000 0.964 136 S HN 0.416 nan 8.310 nan 0.000 0.485 137 I N 5.900 126.477 120.570 0.011 0.000 2.294 137 I HA 0.168 4.342 4.170 0.005 0.000 0.295 137 I C -0.258 175.832 176.117 -0.046 0.000 1.098 137 I CA -0.481 60.785 61.300 -0.055 0.000 1.277 137 I CB 1.011 38.950 38.000 -0.102 0.000 1.434 137 I HN 0.334 nan 8.210 nan 0.000 0.498 138 V N 6.426 126.307 119.914 -0.055 0.000 2.112 138 V HA 0.459 4.583 4.120 0.005 0.000 0.271 138 V C 0.739 176.779 176.094 -0.090 0.000 1.465 138 V CA -0.280 61.989 62.300 -0.052 0.000 1.419 138 V CB -0.157 31.640 31.823 -0.044 0.000 1.409 138 V HN 0.879 nan 8.190 nan 0.000 0.495 139 G N 0.701 109.445 108.800 -0.093 0.000 2.660 139 G HA2 0.512 4.476 3.960 0.005 0.000 0.294 139 G HA3 0.512 4.476 3.960 0.005 0.000 0.294 139 G C -0.363 174.503 174.900 -0.057 0.000 1.369 139 G CA -0.619 44.417 45.100 -0.106 0.000 0.912 139 G HN 0.622 nan 8.290 nan 0.000 0.479 140 C N 0.004 119.294 119.300 -0.016 0.000 2.644 140 C HA 0.592 5.055 4.460 0.005 0.000 0.417 140 C C 1.245 176.229 174.990 -0.010 0.000 1.304 140 C CA -0.247 58.782 59.018 0.018 0.000 2.035 140 C CB -0.045 27.730 27.740 0.058 0.000 2.673 140 C HN 1.414 nan 8.230 nan 0.000 0.602 141 S N 1.420 117.126 115.700 0.010 0.000 3.405 141 S HA -0.188 4.285 4.470 0.005 0.000 0.373 141 S C 0.028 174.643 174.600 0.025 0.000 0.939 141 S CA 0.658 58.873 58.200 0.025 0.000 1.295 141 S CB -1.594 61.622 63.200 0.026 0.000 0.919 141 S HN 0.817 nan 8.310 nan 0.000 0.535 142 L N 0.295 121.520 121.223 0.002 0.000 2.965 142 L HA 0.505 4.848 4.340 0.005 0.000 0.254 142 L C 0.208 177.157 176.870 0.132 0.000 1.220 142 L CA -0.015 54.824 54.840 -0.002 0.000 1.023 142 L CB 1.025 42.957 42.059 -0.212 0.000 1.355 142 L HN 0.424 nan 8.230 nan 0.000 0.545 143 V N -1.199 118.786 119.914 0.119 0.000 3.048 143 V HA 0.412 4.535 4.120 0.005 0.000 0.303 143 V C -0.174 176.000 176.094 0.133 0.000 1.214 143 V CA -0.647 61.744 62.300 0.151 0.000 0.984 143 V CB 2.765 34.655 31.823 0.111 0.000 1.054 143 V HN 0.287 nan 8.190 nan 0.000 0.430 144 S N 3.035 118.823 115.700 0.146 0.000 2.569 144 S HA 0.084 4.557 4.470 0.005 0.000 0.274 144 S C 0.717 175.372 174.600 0.091 0.000 1.353 144 S CA 0.263 58.528 58.200 0.109 0.000 1.023 144 S CB 0.595 63.849 63.200 0.089 0.000 0.876 144 S HN 0.782 nan 8.310 nan 0.000 0.540 145 D N 1.451 121.896 120.400 0.074 0.000 2.149 145 D HA -0.129 4.514 4.640 0.005 0.000 0.198 145 D C 1.372 177.703 176.300 0.052 0.000 0.990 145 D CA 1.779 55.813 54.000 0.057 0.000 0.839 145 D CB -0.459 40.370 40.800 0.047 0.000 0.948 145 D HN 0.905 nan 8.370 nan 0.000 0.460 146 D N -0.158 120.273 120.400 0.052 0.000 2.349 146 D HA -0.093 4.551 4.640 0.005 0.000 0.224 146 D C 0.527 176.865 176.300 0.064 0.000 1.029 146 D CA 0.228 54.256 54.000 0.046 0.000 0.879 146 D CB 0.160 40.979 40.800 0.031 0.000 0.906 146 D HN -0.120 nan 8.370 nan 0.000 0.528 147 K N -1.083 119.373 120.400 0.094 0.000 3.547 147 K HA -0.165 4.158 4.320 0.005 0.000 0.309 147 K C 0.894 177.655 176.600 0.268 0.000 1.324 147 K CA 0.968 57.346 56.287 0.152 0.000 0.988 147 K CB -1.877 30.688 32.500 0.108 0.000 1.261 147 K HN 0.314 nan 8.250 nan 0.000 0.444 148 Q N 0.462 120.328 119.800 0.109 0.000 2.376 148 Q HA 0.212 4.555 4.340 0.005 0.000 0.206 148 Q C 0.543 176.283 176.000 -0.434 0.000 0.921 148 Q CA 0.970 56.721 55.803 -0.087 0.000 0.911 148 Q CB 0.551 29.246 28.738 -0.073 0.000 1.032 148 Q HN 0.451 nan 8.270 nan 0.000 0.510 149 K N -1.559 118.774 120.400 -0.111 0.000 2.430 149 K HA 0.629 4.952 4.320 0.005 0.000 0.268 149 K C -0.328 176.398 176.600 0.211 0.000 1.043 149 K CA -0.227 56.022 56.287 -0.064 0.000 0.899 149 K CB 2.253 34.728 32.500 -0.042 0.000 1.472 149 K HN 0.102 nan 8.250 nan 0.000 0.451 150 G N 0.287 109.193 108.800 0.176 0.000 2.483 150 G HA2 -0.252 3.711 3.960 0.005 0.000 0.521 150 G HA3 -0.252 3.711 3.960 0.005 0.000 0.521 150 G C -0.048 175.008 174.900 0.260 0.000 1.278 150 G CA -0.070 45.156 45.100 0.209 0.000 0.965 150 G HN 0.512 nan 8.290 nan 0.000 0.504 151 F N 1.846 121.867 119.950 0.119 0.000 2.065 151 F HA 0.004 4.534 4.527 0.005 0.000 0.298 151 F C 2.671 178.556 175.800 0.141 0.000 1.112 151 F CA 3.573 61.644 58.000 0.117 0.000 1.212 151 F CB -0.708 38.335 39.000 0.071 0.000 0.975 151 F HN 0.863 nan 8.300 nan 0.000 0.476 152 G N -0.359 108.664 108.800 0.372 0.000 2.529 152 G HA2 -0.331 3.633 3.960 0.005 0.000 0.219 152 G HA3 -0.331 3.633 3.960 0.005 0.000 0.219 152 G C 1.662 176.585 174.900 0.039 0.000 1.177 152 G CA 1.361 46.576 45.100 0.191 0.000 0.773 152 G HN 0.515 nan 8.290 nan 0.000 0.573 153 H N 0.287 119.402 119.070 0.076 0.000 2.321 153 H HA -0.065 4.494 4.556 0.005 0.000 0.300 153 H C 2.878 178.220 175.328 0.023 0.000 1.087 153 H CA 1.728 57.792 56.048 0.026 0.000 1.319 153 H CB -0.241 29.539 29.762 0.030 0.000 1.379 153 H HN 0.464 nan 8.280 nan 0.000 0.501 154 Q N -0.334 119.540 119.800 0.123 0.000 2.135 154 Q HA -0.159 4.184 4.340 0.005 0.000 0.204 154 Q C 2.175 178.154 176.000 -0.035 0.000 0.981 154 Q CA 1.459 57.274 55.803 0.019 0.000 0.856 154 Q CB -0.179 28.530 28.738 -0.048 0.000 0.902 154 Q HN 0.297 nan 8.270 nan 0.000 0.425 155 F N 0.814 120.615 119.950 -0.250 0.000 2.084 155 F HA -0.157 4.373 4.527 0.005 0.000 0.296 155 F C 2.003 177.759 175.800 -0.073 0.000 1.111 155 F CA 1.079 58.932 58.000 -0.245 0.000 1.224 155 F CB -0.336 38.496 39.000 -0.280 0.000 0.991 155 F HN -0.005 nan 8.300 nan 0.000 0.471 156 I N 0.372 120.855 120.570 -0.145 0.000 2.208 156 I HA -0.383 3.791 4.170 0.005 0.000 0.245 156 I C 2.183 178.338 176.117 0.064 0.000 1.097 156 I CA 2.062 63.241 61.300 -0.203 0.000 1.363 156 I CB -0.437 37.380 38.000 -0.305 0.000 1.051 156 I HN 0.291 nan 8.210 nan 0.000 0.413 157 N N 1.102 119.900 118.700 0.164 0.000 2.106 157 N HA -0.144 4.600 4.740 0.005 0.000 0.188 157 N C 1.781 177.307 175.510 0.025 0.000 1.029 157 N CA 1.887 55.080 53.050 0.237 0.000 0.848 157 N CB -0.240 38.372 38.487 0.209 0.000 1.007 157 N HN 0.434 nan 8.380 nan 0.000 0.423 158 A N 0.345 123.122 122.820 -0.072 0.000 1.930 158 A HA -0.079 4.244 4.320 0.005 0.000 0.217 158 A C 2.183 179.668 177.584 -0.166 0.000 1.175 158 A CA 1.141 53.114 52.037 -0.106 0.000 0.627 158 A CB -0.467 18.477 19.000 -0.094 0.000 0.815 158 A HN 0.277 nan 8.150 nan 0.000 0.443 159 M N -0.305 119.102 119.600 -0.321 0.000 2.065 159 M HA -0.189 4.294 4.480 0.005 0.000 0.259 159 M C 1.848 178.063 176.300 -0.143 0.000 1.069 159 M CA 2.203 57.315 55.300 -0.312 0.000 1.110 159 M CB -1.490 30.797 32.600 -0.520 0.000 1.328 159 M HN 0.608 nan 8.290 nan 0.000 0.405 160 D N 0.060 120.420 120.400 -0.067 0.000 2.149 160 D HA -0.118 4.526 4.640 0.005 0.000 0.198 160 D C 1.764 178.000 176.300 -0.106 0.000 0.990 160 D CA 1.721 55.675 54.000 -0.077 0.000 0.839 160 D CB 0.094 40.815 40.800 -0.132 0.000 0.948 160 D HN 0.326 nan 8.370 nan 0.000 0.460 161 A N -0.277 122.488 122.820 -0.090 0.000 2.067 161 A HA -0.092 4.231 4.320 0.005 0.000 0.219 161 A C 1.755 179.302 177.584 -0.060 0.000 1.158 161 A CA 0.942 52.933 52.037 -0.076 0.000 0.661 161 A CB -0.244 18.721 19.000 -0.058 0.000 0.801 161 A HN 0.295 nan 8.150 nan 0.000 0.452 162 N N -1.071 117.592 118.700 -0.062 0.000 2.235 162 N HA 0.203 4.947 4.740 0.005 0.000 0.209 162 N C 0.890 176.375 175.510 -0.041 0.000 1.122 162 N CA 0.810 53.835 53.050 -0.041 0.000 0.845 162 N CB 0.796 39.265 38.487 -0.029 0.000 1.004 162 N HN 0.577 nan 8.380 nan 0.000 0.499 163 G N 0.819 109.585 108.800 -0.057 0.000 2.179 163 G HA2 -0.209 3.754 3.960 0.005 0.000 0.220 163 G HA3 -0.209 3.754 3.960 0.005 0.000 0.220 163 G C -0.159 174.703 174.900 -0.063 0.000 0.990 163 G CA -0.400 44.667 45.100 -0.054 0.000 0.646 163 G HN 0.239 nan 8.290 nan 0.000 0.517 164 L N 1.085 122.261 121.223 -0.077 0.000 2.353 164 L HA 0.485 4.828 4.340 0.005 0.000 0.270 164 L C 0.730 177.561 176.870 -0.065 0.000 1.003 164 L CA -0.763 54.020 54.840 -0.095 0.000 0.862 164 L CB 1.589 43.565 42.059 -0.138 0.000 1.221 164 L HN 0.159 nan 8.230 nan 0.000 0.430 165 R N 4.059 124.540 120.500 -0.031 0.000 2.419 165 R HA 0.413 4.756 4.340 0.005 0.000 0.305 165 R C -0.782 175.572 176.300 0.090 0.000 1.242 165 R CA -0.278 55.863 56.100 0.069 0.000 1.105 165 R CB 0.319 30.633 30.300 0.023 0.000 1.116 165 R HN 0.480 nan 8.270 nan 0.000 0.523 166 V N -0.350 119.618 119.914 0.090 0.000 3.046 166 V HA 0.521 4.645 4.120 0.005 0.000 0.316 166 V C -0.410 175.626 176.094 -0.096 0.000 1.104 166 V CA -1.228 61.050 62.300 -0.035 0.000 1.006 166 V CB 2.125 33.861 31.823 -0.146 0.000 1.058 166 V HN 0.380 nan 8.190 nan 0.000 0.440 167 D N 0.900 121.221 120.400 -0.133 0.000 2.283 167 D HA 0.672 5.316 4.640 0.005 0.000 0.248 167 D C -0.675 175.357 176.300 -0.446 0.000 1.072 167 D CA 0.034 53.892 54.000 -0.236 0.000 0.929 167 D CB 1.825 42.609 40.800 -0.026 0.000 1.182 167 D HN 0.561 nan 8.370 nan 0.000 0.433 168 V N 1.568 121.237 119.914 -0.407 0.000 2.488 168 V HA 0.283 4.407 4.120 0.005 0.000 0.293 168 V C -0.364 175.606 176.094 -0.205 0.000 1.027 168 V CA -0.860 61.250 62.300 -0.317 0.000 0.862 168 V CB 1.578 33.352 31.823 -0.083 0.000 1.008 168 V HN 0.641 nan 8.190 nan 0.000 0.428 169 S N 3.971 119.594 115.700 -0.127 0.000 2.525 169 S HA 0.861 5.334 4.470 0.005 0.000 0.278 169 S C -0.565 174.057 174.600 0.037 0.000 1.234 169 S CA -0.729 57.510 58.200 0.066 0.000 1.058 169 S CB 2.091 65.449 63.200 0.264 0.000 0.983 169 S HN 0.955 nan 8.310 nan 0.000 0.495 170 V N 2.167 122.096 119.914 0.025 0.000 2.969 170 V HA 0.670 4.793 4.120 0.005 0.000 0.304 170 V C -1.787 174.323 176.094 0.026 0.000 1.192 170 V CA -0.833 61.477 62.300 0.018 0.000 0.962 170 V CB 2.399 34.233 31.823 0.019 0.000 1.045 170 V HN 0.978 nan 8.190 nan 0.000 0.428 171 R N 2.565 123.080 120.500 0.025 0.000 2.532 171 R HA 0.590 4.933 4.340 0.005 0.000 0.295 171 R C 0.873 177.196 176.300 0.038 0.000 0.968 171 R CA 0.228 56.350 56.100 0.035 0.000 0.916 171 R CB 1.762 32.087 30.300 0.043 0.000 1.124 171 R HN 0.861 nan 8.270 nan 0.000 0.463 172 S N -1.118 114.608 115.700 0.043 0.000 2.556 172 S HA 0.089 4.562 4.470 0.005 0.000 0.216 172 S C 0.512 175.132 174.600 0.034 0.000 0.970 172 S CA -0.147 58.082 58.200 0.048 0.000 0.912 172 S CB -0.037 63.194 63.200 0.052 0.000 0.790 172 S HN 0.551 nan 8.310 nan 0.000 0.504 173 S N 0.304 116.022 115.700 0.029 0.000 2.715 173 S HA 0.525 4.999 4.470 0.005 0.000 0.307 173 S C -0.649 173.967 174.600 0.027 0.000 1.119 173 S CA -0.879 57.327 58.200 0.009 0.000 0.937 173 S CB 0.915 64.115 63.200 0.000 0.000 1.150 173 S HN 0.294 nan 8.310 nan 0.000 0.521 174 E N -0.163 120.036 120.200 -0.002 0.000 2.481 174 E HA 0.200 4.554 4.350 0.005 0.000 0.263 174 E C -1.065 175.690 176.600 0.259 0.000 0.992 174 E CA 0.205 56.647 56.400 0.070 0.000 0.938 174 E CB 0.350 30.009 29.700 -0.069 0.000 0.933 174 E HN 0.416 nan 8.360 nan 0.000 0.453 175 L N 2.033 123.471 121.223 0.357 0.000 2.408 175 L HA 0.646 4.989 4.340 0.005 0.000 0.268 175 L C -1.402 175.584 176.870 0.193 0.000 0.986 175 L CA -0.335 54.701 54.840 0.326 0.000 0.820 175 L CB 1.851 43.992 42.059 0.136 0.000 1.303 175 L HN 0.572 nan 8.230 nan 0.000 0.411 176 A N 3.699 126.487 122.820 -0.055 0.000 2.515 176 A HA 0.903 5.226 4.320 0.005 0.000 0.296 176 A C -1.719 175.748 177.584 -0.195 0.000 1.094 176 A CA -0.597 51.235 52.037 -0.342 0.000 0.718 176 A CB 2.016 20.423 19.000 -0.988 0.000 1.307 176 A HN 0.472 nan 8.150 nan 0.000 0.408 177 V N 2.443 122.240 119.914 -0.195 0.000 2.487 177 V HA 0.405 4.528 4.120 0.005 0.000 0.298 177 V C -0.578 175.417 176.094 -0.164 0.000 1.028 177 V CA -0.587 61.649 62.300 -0.106 0.000 0.860 177 V CB 1.578 33.348 31.823 -0.088 0.000 0.991 177 V HN 1.103 nan 8.190 nan 0.000 0.427 178 D N 3.238 123.574 120.400 -0.106 0.000 2.433 178 D HA 0.160 4.803 4.640 0.005 0.000 0.255 178 D C 0.946 177.184 176.300 -0.103 0.000 1.226 178 D CA -0.517 53.391 54.000 -0.154 0.000 1.015 178 D CB 0.780 41.506 40.800 -0.124 0.000 1.091 178 D HN 0.332 nan 8.370 nan 0.000 0.527 179 E N -0.350 119.789 120.200 -0.102 0.000 2.209 179 E HA -0.153 4.200 4.350 0.005 0.000 0.196 179 E C 1.722 178.279 176.600 -0.072 0.000 0.993 179 E CA 1.376 57.726 56.400 -0.085 0.000 0.819 179 E CB -0.440 29.213 29.700 -0.077 0.000 0.745 179 E HN 0.624 nan 8.360 nan 0.000 0.477 180 A N -0.053 122.733 122.820 -0.056 0.000 2.238 180 A HA 0.265 4.588 4.320 0.005 0.000 0.208 180 A C 1.587 179.130 177.584 -0.069 0.000 1.177 180 A CA 0.945 52.948 52.037 -0.057 0.000 0.804 180 A CB -0.194 18.785 19.000 -0.037 0.000 0.823 180 A HN 0.252 nan 8.150 nan 0.000 0.482 181 G N -0.618 108.145 108.800 -0.062 0.000 2.160 181 G HA2 -0.243 3.720 3.960 0.005 0.000 0.244 181 G HA3 -0.243 3.720 3.960 0.005 0.000 0.244 181 G C 0.109 174.989 174.900 -0.034 0.000 1.022 181 G CA 0.234 45.298 45.100 -0.061 0.000 0.741 181 G HN 0.621 nan 8.290 nan 0.000 0.508 182 R N -0.261 120.237 120.500 -0.003 0.000 2.407 182 R HA 0.514 4.858 4.340 0.005 0.000 0.303 182 R C 0.114 176.450 176.300 0.061 0.000 0.981 182 R CA -0.788 55.318 56.100 0.011 0.000 0.905 182 R CB 0.991 31.289 30.300 -0.004 0.000 1.099 182 R HN 0.118 nan 8.270 nan 0.000 0.459 183 K N 2.072 122.480 120.400 0.014 0.000 2.270 183 K HA 0.184 4.507 4.320 0.005 0.000 0.276 183 K C -0.398 176.195 176.600 -0.012 0.000 1.023 183 K CA 0.132 56.444 56.287 0.042 0.000 0.955 183 K CB 0.597 33.114 32.500 0.029 0.000 0.975 183 K HN 0.458 nan 8.250 nan 0.000 0.471 184 H N 0.309 119.378 119.070 -0.002 0.000 2.637 184 H HA 0.343 4.903 4.556 0.005 0.000 0.363 184 H C -0.447 175.092 175.328 0.351 0.000 1.131 184 H CA -0.761 55.356 56.048 0.116 0.000 1.183 184 H CB 2.126 31.877 29.762 -0.019 0.000 1.637 184 H HN 0.778 nan 8.280 nan 0.000 0.531 185 T N -0.193 114.652 114.554 0.486 0.000 2.910 185 T HA 0.480 4.833 4.350 0.005 0.000 0.287 185 T C -0.222 174.605 174.700 0.212 0.000 1.050 185 T CA -1.230 61.108 62.100 0.395 0.000 1.011 185 T CB 2.329 71.299 68.868 0.170 0.000 1.195 185 T HN 0.366 nan 8.240 nan 0.000 0.540 186 K N 1.467 121.799 120.400 -0.113 0.000 2.138 186 K HA 0.439 4.763 4.320 0.005 0.000 0.263 186 K C -0.277 176.242 176.600 -0.134 0.000 0.965 186 K CA -0.817 55.293 56.287 -0.295 0.000 0.868 186 K CB 1.004 33.180 32.500 -0.541 0.000 1.083 186 K HN 0.814 nan 8.250 nan 0.000 0.443 187 D N 1.266 121.598 120.400 -0.112 0.000 2.507 187 D HA 0.153 4.796 4.640 0.005 0.000 0.280 187 D C 0.938 177.192 176.300 -0.076 0.000 1.219 187 D CA -0.464 53.498 54.000 -0.063 0.000 1.085 187 D CB 0.174 40.955 40.800 -0.032 0.000 1.134 187 D HN 0.371 nan 8.370 nan 0.000 0.583 188 A N -0.137 122.653 122.820 -0.050 0.000 1.865 188 A HA -0.234 4.089 4.320 0.005 0.000 0.217 188 A C 1.869 179.418 177.584 -0.058 0.000 1.191 188 A CA 1.794 53.803 52.037 -0.047 0.000 0.623 188 A CB -1.165 17.817 19.000 -0.029 0.000 0.826 188 A HN 0.577 nan 8.150 nan 0.000 0.444 189 N N -0.737 117.931 118.700 -0.054 0.000 2.609 189 N HA 0.142 4.885 4.740 0.005 0.000 0.190 189 N C 0.976 176.435 175.510 -0.086 0.000 1.157 189 N CA 1.224 54.240 53.050 -0.057 0.000 0.918 189 N CB -0.044 38.419 38.487 -0.039 0.000 0.978 189 N HN 0.737 nan 8.380 nan 0.000 0.448 190 G N 0.022 108.749 108.800 -0.123 0.000 2.160 190 G HA2 -0.222 3.742 3.960 0.005 0.000 0.244 190 G HA3 -0.222 3.742 3.960 0.005 0.000 0.244 190 G C -0.859 173.892 174.900 -0.248 0.000 1.022 190 G CA -0.127 44.855 45.100 -0.197 0.000 0.741 190 G HN 0.255 nan 8.290 nan 0.000 0.508 191 D N -0.687 119.604 120.400 -0.181 0.000 2.193 191 D HA 0.430 5.074 4.640 0.005 0.000 0.249 191 D C 0.372 176.595 176.300 -0.129 0.000 1.034 191 D CA -0.418 53.505 54.000 -0.129 0.000 0.902 191 D CB 0.610 41.397 40.800 -0.021 0.000 1.182 191 D HN 0.285 nan 8.370 nan 0.000 0.436 192 W N 1.687 123.010 121.300 0.038 0.000 2.368 192 W HA 0.311 4.974 4.660 0.005 0.000 0.316 192 W C 0.326 176.915 176.519 0.117 0.000 1.375 192 W CA -0.417 56.977 57.345 0.082 0.000 1.261 192 W CB 0.428 29.932 29.460 0.073 0.000 1.298 192 W HN 0.036 nan 8.180 nan 0.000 0.539 193 V N 1.086 121.212 119.914 0.353 0.000 3.102 193 V HA 0.577 4.700 4.120 0.005 0.000 0.312 193 V C -0.583 175.563 176.094 0.087 0.000 1.135 193 V CA -1.500 60.910 62.300 0.184 0.000 1.022 193 V CB 1.839 33.716 31.823 0.089 0.000 1.056 193 V HN 0.502 nan 8.190 nan 0.000 0.436 194 Q N 0.598 120.377 119.800 -0.035 0.000 2.306 194 Q HA 0.520 4.863 4.340 0.005 0.000 0.265 194 Q C -0.845 175.117 176.000 -0.063 0.000 1.022 194 Q CA -0.964 54.748 55.803 -0.151 0.000 0.853 194 Q CB 1.867 30.456 28.738 -0.249 0.000 1.327 194 Q HN 0.785 nan 8.270 nan 0.000 0.449 195 K N -0.254 120.111 120.400 -0.057 0.000 3.490 195 K HA -0.223 4.100 4.320 0.005 0.000 0.273 195 K C -0.853 175.746 176.600 -0.002 0.000 0.916 195 K CA 0.497 56.772 56.287 -0.021 0.000 0.718 195 K CB -1.674 30.813 32.500 -0.021 0.000 1.477 195 K HN 0.629 nan 8.250 nan 0.000 0.452 196 A N 1.834 124.660 122.820 0.010 0.000 2.506 196 A HA 0.183 4.506 4.320 0.005 0.000 0.320 196 A C 1.186 178.782 177.584 0.020 0.000 1.424 196 A CA -0.597 51.451 52.037 0.017 0.000 1.044 196 A CB 0.297 19.313 19.000 0.026 0.000 1.140 196 A HN 0.289 nan 8.150 nan 0.000 0.538 197 E N 1.936 122.146 120.200 0.017 0.000 2.268 197 E HA -0.163 4.190 4.350 0.005 0.000 0.195 197 E C 1.155 177.769 176.600 0.022 0.000 0.995 197 E CA 1.028 57.440 56.400 0.020 0.000 0.836 197 E CB -0.055 29.655 29.700 0.017 0.000 0.763 197 E HN 0.924 nan 8.360 nan 0.000 0.491 198 N N 0.725 119.437 118.700 0.020 0.000 2.521 198 N HA -0.086 4.657 4.740 0.005 0.000 0.188 198 N C 0.718 176.242 175.510 0.023 0.000 1.146 198 N CA 0.432 53.495 53.050 0.020 0.000 0.893 198 N CB -0.106 38.390 38.487 0.015 0.000 0.975 198 N HN -0.012 nan 8.380 nan 0.000 0.451 199 N N -0.016 118.700 118.700 0.026 0.000 2.236 199 N HA 0.067 4.811 4.740 0.005 0.000 0.196 199 N C -0.444 175.089 175.510 0.038 0.000 1.114 199 N CA 0.191 53.260 53.050 0.031 0.000 0.859 199 N CB 0.953 39.462 38.487 0.036 0.000 0.982 199 N HN 0.464 nan 8.380 nan 0.000 0.493 200 K N -0.015 120.407 120.400 0.037 0.000 2.508 200 K HA 0.511 4.834 4.320 0.005 0.000 0.260 200 K C -1.813 174.807 176.600 0.034 0.000 0.949 200 K CA -0.602 55.708 56.287 0.038 0.000 0.834 200 K CB 2.579 35.105 32.500 0.043 0.000 1.365 200 K HN -0.244 nan 8.250 nan 0.000 0.437 201 V N 1.607 121.537 119.914 0.027 0.000 2.841 201 V HA 0.495 4.618 4.120 0.005 0.000 0.310 201 V C -1.411 174.686 176.094 0.004 0.000 1.090 201 V CA -0.440 61.868 62.300 0.014 0.000 0.930 201 V CB 2.364 34.192 31.823 0.009 0.000 1.014 201 V HN 0.861 nan 8.190 nan 0.000 0.425 202 S N 7.064 122.770 115.700 0.009 0.000 2.420 202 S HA 0.606 5.079 4.470 0.005 0.000 0.313 202 S C -0.482 174.081 174.600 -0.063 0.000 1.079 202 S CA -0.396 57.811 58.200 0.012 0.000 1.104 202 S CB 0.586 63.830 63.200 0.073 0.000 0.969 202 S HN 0.568 nan 8.310 nan 0.000 0.471 203 L N 2.851 123.984 121.223 -0.150 0.000 2.292 203 L HA 0.645 4.989 4.340 0.005 0.000 0.284 203 L C 0.407 177.085 176.870 -0.321 0.000 1.065 203 L CA -0.322 54.359 54.840 -0.265 0.000 0.806 203 L CB 1.416 43.238 42.059 -0.394 0.000 1.175 203 L HN 0.550 nan 8.230 nan 0.000 0.431 204 S N 1.610 117.114 115.700 -0.327 0.000 2.536 204 S HA 0.497 4.970 4.470 0.005 0.000 0.271 204 S C -0.911 173.537 174.600 -0.253 0.000 1.134 204 S CA -0.718 57.301 58.200 -0.301 0.000 0.897 204 S CB 0.850 63.996 63.200 -0.091 0.000 1.094 204 S HN 0.460 nan 8.310 nan 0.000 0.473 205 W N 0.000 121.298 121.300 -0.003 0.000 2.388 205 W HA 0.000 4.663 4.660 0.005 0.000 0.303 205 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 205 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535