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 1oa2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTVVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.774 174.700 0.123 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 3 S N 0.205 116.043 115.700 0.231 0.000 2.540 3 S HA 0.545 5.015 4.470 -0.001 0.000 0.275 3 S C 0.227 174.896 174.600 0.114 0.000 1.123 3 S CA -0.621 57.695 58.200 0.192 0.000 0.907 3 S CB 0.956 64.305 63.200 0.248 0.000 1.081 3 S HN 0.897 nan 8.310 nan 0.000 0.476 4 c N 1.962 120.594 118.600 0.055 0.000 3.038 4 c HA 0.353 4.922 4.570 -0.001 0.000 0.279 4 c C 0.228 174.324 174.090 0.010 0.000 1.276 4 c CA -0.663 55.689 56.329 0.039 0.000 1.697 4 c CB -1.305 41.196 42.510 -0.016 0.000 2.032 4 c HN 0.741 nan 8.230 nan 0.000 0.636 5 D N 1.460 121.860 120.400 0.001 0.000 2.455 5 D HA -0.043 4.597 4.640 -0.001 0.000 0.241 5 D C 1.100 177.343 176.300 -0.094 0.000 1.138 5 D CA 0.467 54.454 54.000 -0.022 0.000 0.877 5 D CB 0.486 41.288 40.800 0.004 0.000 1.187 5 D HN 0.411 nan 8.370 nan 0.000 0.451 6 Q N 1.629 121.325 119.800 -0.174 0.000 2.152 6 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 6 Q C 0.418 175.894 176.000 -0.872 0.000 0.985 6 Q CA 1.611 57.102 55.803 -0.520 0.000 0.863 6 Q CB 0.085 28.471 28.738 -0.587 0.000 0.904 6 Q HN 0.652 nan 8.270 nan 0.000 0.422 7 W N -0.368 120.931 121.300 -0.000 0.000 2.599 7 W HA 0.526 5.185 4.660 -0.001 0.000 0.396 7 W C -0.183 176.282 176.519 -0.090 0.000 0.944 7 W CA -0.586 56.743 57.345 -0.027 0.000 2.042 7 W CB 0.320 29.770 29.460 -0.017 0.000 1.184 7 W HN 0.012 nan 8.180 nan 0.000 0.604 8 A N 1.610 124.414 122.820 -0.026 0.000 2.540 8 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 8 A C 0.652 178.047 177.584 -0.315 0.000 1.061 8 A CA 0.970 52.883 52.037 -0.207 0.000 0.758 8 A CB 0.011 18.865 19.000 -0.242 0.000 0.991 8 A HN 0.216 nan 8.150 nan 0.000 0.502 9 T N -0.738 113.513 114.554 -0.504 0.000 2.903 9 T HA 0.751 5.101 4.350 -0.001 0.000 0.299 9 T C -0.921 173.355 174.700 -0.706 0.000 1.093 9 T CA -0.577 61.255 62.100 -0.446 0.000 1.002 9 T CB 1.069 69.841 68.868 -0.160 0.000 1.127 9 T HN 0.418 nan 8.240 nan 0.000 0.488 10 F N 0.363 120.301 119.950 -0.020 0.000 2.561 10 F HA 0.699 5.226 4.527 -0.001 0.000 0.313 10 F C 0.262 176.060 175.800 -0.004 0.000 1.126 10 F CA -0.570 57.423 58.000 -0.012 0.000 0.918 10 F CB 2.828 41.813 39.000 -0.025 0.000 1.199 10 F HN 0.751 nan 8.300 nan 0.000 0.444 11 T N 1.177 115.849 114.554 0.196 0.000 2.900 11 T HA 0.867 5.216 4.350 -0.001 0.000 0.295 11 T C -0.572 174.205 174.700 0.130 0.000 1.044 11 T CA -1.136 61.046 62.100 0.137 0.000 0.995 11 T CB 2.133 71.057 68.868 0.094 0.000 1.072 11 T HN 0.972 nan 8.240 nan 0.000 0.473 12 G N 1.175 110.056 108.800 0.136 0.000 2.658 12 G HA2 0.439 4.398 3.960 -0.001 0.000 0.301 12 G HA3 0.439 4.398 3.960 -0.001 0.000 0.301 12 G C -0.482 174.513 174.900 0.159 0.000 1.481 12 G CA -0.871 44.301 45.100 0.119 0.000 0.931 12 G HN 0.612 nan 8.290 nan 0.000 0.573 13 N N -0.248 118.531 118.700 0.132 0.000 2.708 13 N HA -0.250 4.489 4.740 -0.001 0.000 0.249 13 N C 1.559 177.194 175.510 0.209 0.000 1.097 13 N CA 2.613 55.758 53.050 0.158 0.000 0.710 13 N CB -0.990 37.593 38.487 0.161 0.000 1.032 13 N HN 2.414 nan 8.380 nan 0.000 0.551 14 G N -2.133 106.751 108.800 0.140 0.000 2.159 14 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.256 14 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.256 14 G C -0.291 174.599 174.900 -0.017 0.000 0.977 14 G CA 0.545 45.674 45.100 0.048 0.000 0.652 14 G HN 0.481 nan 8.290 nan 0.000 0.531 15 Y N 0.265 120.606 120.300 0.067 0.000 2.446 15 Y HA 0.685 5.234 4.550 -0.001 0.000 0.338 15 Y C 0.576 176.513 175.900 0.061 0.000 1.055 15 Y CA -0.351 57.803 58.100 0.091 0.000 1.101 15 Y CB 2.473 40.999 38.460 0.110 0.000 1.221 15 Y HN 0.061 nan 8.280 nan 0.000 0.460 16 T N 2.589 117.254 114.554 0.185 0.000 2.921 16 T HA 0.508 4.858 4.350 -0.001 0.000 0.297 16 T C -1.271 173.397 174.700 -0.052 0.000 1.013 16 T CA -0.647 61.498 62.100 0.074 0.000 0.990 16 T CB 1.292 70.185 68.868 0.042 0.000 1.023 16 T HN 0.270 nan 8.240 nan 0.000 0.447 17 V N 3.139 122.991 119.914 -0.104 0.000 2.417 17 V HA 0.654 4.773 4.120 -0.001 0.000 0.291 17 V C -0.180 175.787 176.094 -0.212 0.000 1.024 17 V CA -0.501 61.596 62.300 -0.338 0.000 0.861 17 V CB 1.767 33.374 31.823 -0.361 0.000 0.985 17 V HN 0.990 nan 8.190 nan 0.000 0.436 18 S N 3.145 118.674 115.700 -0.284 0.000 2.526 18 S HA 0.381 4.850 4.470 -0.001 0.000 0.293 18 S C 0.808 175.322 174.600 -0.143 0.000 1.092 18 S CA -0.687 57.417 58.200 -0.160 0.000 0.980 18 S CB 1.808 64.962 63.200 -0.076 0.000 1.048 18 S HN 0.816 nan 8.310 nan 0.000 0.483 19 N N 2.008 120.655 118.700 -0.089 0.000 2.148 19 N HA -0.062 4.677 4.740 -0.001 0.000 0.186 19 N C 0.370 175.812 175.510 -0.114 0.000 1.031 19 N CA 0.432 53.435 53.050 -0.078 0.000 0.848 19 N CB -0.113 38.320 38.487 -0.090 0.000 1.005 19 N HN 0.862 nan 8.380 nan 0.000 0.427 20 N N 0.297 118.929 118.700 -0.114 0.000 2.714 20 N HA -0.161 4.578 4.740 -0.001 0.000 0.253 20 N C -1.009 174.383 175.510 -0.196 0.000 1.024 20 N CA -0.221 52.825 53.050 -0.006 0.000 0.726 20 N CB -1.068 37.531 38.487 0.187 0.000 0.908 20 N HN 0.284 nan 8.380 nan 0.000 0.542 21 L N 1.687 122.543 121.223 -0.612 0.000 2.437 21 L HA 0.113 4.452 4.340 -0.001 0.000 0.243 21 L C 1.946 178.539 176.870 -0.461 0.000 1.346 21 L CA -0.568 53.964 54.840 -0.513 0.000 1.233 21 L CB -0.908 40.937 42.059 -0.358 0.000 1.436 21 L HN 0.407 nan 8.230 nan 0.000 0.416 22 W N 0.494 121.683 121.300 -0.185 0.000 2.465 22 W HA 0.029 4.688 4.660 -0.001 0.000 0.268 22 W C 0.797 177.299 176.519 -0.029 0.000 1.242 22 W CA 0.602 58.012 57.345 0.107 0.000 1.248 22 W CB -0.364 29.209 29.460 0.189 0.000 1.118 22 W HN 0.455 nan 8.180 nan 0.000 0.587 23 G N 0.102 108.487 108.800 -0.692 0.000 3.502 23 G HA2 0.316 4.276 3.960 -0.001 0.000 0.267 23 G HA3 0.316 4.276 3.960 -0.001 0.000 0.267 23 G C 1.478 176.018 174.900 -0.599 0.000 1.090 23 G CA 0.266 44.937 45.100 -0.715 0.000 0.795 23 G HN 0.245 nan 8.290 nan 0.000 0.535 24 A N 1.367 123.925 122.820 -0.437 0.000 1.986 24 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 24 A C 2.625 180.148 177.584 -0.101 0.000 1.171 24 A CA 2.253 54.128 52.037 -0.270 0.000 0.640 24 A CB -0.541 18.474 19.000 0.026 0.000 0.811 24 A HN 0.851 nan 8.150 nan 0.000 0.451 25 S N -0.480 115.182 115.700 -0.063 0.000 2.537 25 S HA 0.197 4.667 4.470 -0.001 0.000 0.240 25 S C 1.543 176.120 174.600 -0.039 0.000 0.981 25 S CA 0.952 59.148 58.200 -0.007 0.000 0.948 25 S CB -0.389 62.828 63.200 0.030 0.000 0.759 25 S HN 0.891 nan 8.310 nan 0.000 0.531 26 A N 0.472 123.213 122.820 -0.130 0.000 2.251 26 A HA 0.664 4.984 4.320 -0.001 0.000 0.209 26 A C 1.069 178.602 177.584 -0.084 0.000 1.187 26 A CA 0.340 52.300 52.037 -0.129 0.000 0.823 26 A CB -0.325 18.540 19.000 -0.226 0.000 0.846 26 A HN 0.825 nan 8.150 nan 0.000 0.486 27 G N -1.822 106.966 108.800 -0.020 0.000 2.554 27 G HA2 0.441 4.401 3.960 -0.001 0.000 0.306 27 G HA3 0.441 4.401 3.960 -0.001 0.000 0.306 27 G C -1.145 173.908 174.900 0.254 0.000 1.320 27 G CA 0.330 45.496 45.100 0.111 0.000 0.800 27 G HN 0.422 nan 8.290 nan 0.000 0.481 28 S N -1.026 114.840 115.700 0.276 0.000 2.473 28 S HA 0.853 5.323 4.470 -0.001 0.000 0.307 28 S C 0.366 175.018 174.600 0.085 0.000 1.094 28 S CA 0.996 59.303 58.200 0.179 0.000 1.070 28 S CB 0.940 64.198 63.200 0.095 0.000 1.019 28 S HN 2.420 nan 8.310 nan 0.000 0.480 29 G N 2.980 111.682 108.800 -0.165 0.000 2.347 29 G HA2 0.340 4.300 3.960 -0.001 0.000 0.224 29 G HA3 0.340 4.300 3.960 -0.001 0.000 0.224 29 G C -1.426 172.994 174.900 -0.799 0.000 1.318 29 G CA -0.032 44.707 45.100 -0.602 0.000 1.016 29 G HN 1.584 nan 8.290 nan 0.000 0.469 30 F N -1.553 117.609 119.950 -1.313 0.000 2.741 30 F HA 0.859 5.385 4.527 -0.001 0.000 0.313 30 F C -0.214 175.266 175.800 -0.534 0.000 1.153 30 F CA -0.593 56.964 58.000 -0.738 0.000 0.931 30 F CB 1.374 40.161 39.000 -0.355 0.000 1.335 30 F HN 1.473 nan 8.300 nan 0.000 0.460 31 G N 0.222 109.128 108.800 0.176 0.000 2.701 31 G HA2 0.598 4.558 3.960 -0.001 0.000 0.300 31 G HA3 0.598 4.558 3.960 -0.001 0.000 0.300 31 G C -2.199 172.892 174.900 0.318 0.000 1.410 31 G CA -0.903 44.367 45.100 0.282 0.000 1.014 31 G HN 0.954 nan 8.290 nan 0.000 0.509 32 c N 0.988 119.790 118.600 0.336 0.000 2.712 32 c HA 0.853 5.423 4.570 -0.001 0.000 0.308 32 c C 0.172 174.395 174.090 0.221 0.000 1.201 32 c CA -0.758 55.709 56.329 0.229 0.000 1.554 32 c CB 1.005 43.633 42.510 0.196 0.000 2.117 32 c HN 0.921 nan 8.230 nan 0.000 0.480 33 V N -0.012 120.014 119.914 0.186 0.000 2.769 33 V HA 0.892 5.011 4.120 -0.001 0.000 0.312 33 V C -0.449 175.703 176.094 0.097 0.000 1.061 33 V CA -0.157 62.265 62.300 0.202 0.000 0.931 33 V CB 1.706 33.667 31.823 0.230 0.000 1.010 33 V HN 0.845 nan 8.190 nan 0.000 0.433 34 T N 3.137 117.641 114.554 -0.085 0.000 2.840 34 T HA 0.562 4.912 4.350 -0.001 0.000 0.287 34 T C -0.525 174.068 174.700 -0.178 0.000 0.991 34 T CA -0.331 61.581 62.100 -0.313 0.000 0.964 34 T CB 1.557 69.904 68.868 -0.868 0.000 0.954 34 T HN 0.694 nan 8.240 nan 0.000 0.438 35 V N 4.732 124.535 119.914 -0.185 0.000 2.383 35 V HA 0.196 4.315 4.120 -0.001 0.000 0.275 35 V C 1.001 177.043 176.094 -0.086 0.000 1.036 35 V CA -0.119 62.129 62.300 -0.087 0.000 0.889 35 V CB 1.420 33.127 31.823 -0.194 0.000 0.985 35 V HN 0.833 nan 8.190 nan 0.000 0.459 36 V N 3.397 123.321 119.914 0.017 0.000 2.575 36 V HA 0.171 4.290 4.120 -0.001 0.000 0.242 36 V C 0.805 176.906 176.094 0.011 0.000 1.045 36 V CA 1.137 63.449 62.300 0.020 0.000 1.065 36 V CB 0.849 32.716 31.823 0.074 0.000 0.717 36 V HN 0.792 nan 8.190 nan 0.000 0.467 37 S N -1.390 114.329 115.700 0.032 0.000 2.542 37 S HA 0.540 5.009 4.470 -0.001 0.000 0.276 37 S C -0.706 173.895 174.600 0.001 0.000 1.148 37 S CA -0.566 57.639 58.200 0.008 0.000 0.886 37 S CB 1.612 64.817 63.200 0.008 0.000 1.109 37 S HN 0.151 nan 8.310 nan 0.000 0.458 38 L N 2.597 123.808 121.223 -0.020 0.000 2.857 38 L HA 0.367 4.706 4.340 -0.001 0.000 0.249 38 L C 0.098 176.918 176.870 -0.083 0.000 1.172 38 L CA -0.076 54.731 54.840 -0.054 0.000 0.980 38 L CB 0.823 42.894 42.059 0.019 0.000 1.299 38 L HN 0.419 nan 8.230 nan 0.000 0.535 39 S N 0.584 116.250 115.700 -0.058 0.000 2.457 39 S HA 0.520 4.990 4.470 -0.001 0.000 0.289 39 S C 0.938 175.494 174.600 -0.073 0.000 1.163 39 S CA 0.002 58.175 58.200 -0.044 0.000 1.078 39 S CB 1.390 64.581 63.200 -0.015 0.000 0.987 39 S HN 0.496 nan 8.310 nan 0.000 0.482 40 G N 2.312 111.066 108.800 -0.077 0.000 2.256 40 G HA2 0.212 4.172 3.960 -0.001 0.000 0.272 40 G HA3 0.212 4.172 3.960 -0.001 0.000 0.272 40 G C 0.628 175.433 174.900 -0.159 0.000 1.076 40 G CA 0.056 45.110 45.100 -0.076 0.000 0.882 40 G HN 1.660 nan 8.290 nan 0.000 0.497 41 G N -1.377 107.198 108.800 -0.376 0.000 2.610 41 G HA2 0.496 4.455 3.960 -0.001 0.000 0.304 41 G HA3 0.496 4.455 3.960 -0.001 0.000 0.304 41 G C 0.071 174.603 174.900 -0.614 0.000 1.309 41 G CA 0.686 45.363 45.100 -0.705 0.000 0.906 41 G HN 2.331 nan 8.290 nan 0.000 0.521 42 A N -0.573 122.067 122.820 -0.301 0.000 2.303 42 A HA 0.857 5.176 4.320 -0.001 0.000 0.320 42 A C 0.256 178.047 177.584 0.345 0.000 1.192 42 A CA 0.763 52.844 52.037 0.073 0.000 0.821 42 A CB 1.574 20.747 19.000 0.288 0.000 1.188 42 A HN 2.125 nan 8.150 nan 0.000 0.492 43 S N 4.355 120.224 115.700 0.282 0.000 2.498 43 S HA 0.831 5.300 4.470 -0.001 0.000 0.317 43 S C -0.963 173.851 174.600 0.358 0.000 1.090 43 S CA -0.435 57.923 58.200 0.264 0.000 1.089 43 S CB 0.288 63.564 63.200 0.127 0.000 0.997 43 S HN 1.114 nan 8.310 nan 0.000 0.470 44 W N 5.030 126.371 121.300 0.069 0.000 2.989 44 W HA 0.468 5.127 4.660 -0.001 0.000 0.344 44 W C -1.855 174.720 176.519 0.094 0.000 1.233 44 W CA -0.784 56.572 57.345 0.018 0.000 1.187 44 W CB 0.170 29.629 29.460 -0.001 0.000 1.443 44 W HN 0.796 nan 8.180 nan 0.000 0.573 45 H N 0.404 119.509 119.070 0.058 0.000 2.851 45 H HA 0.810 5.366 4.556 -0.001 0.000 0.372 45 H C -1.602 173.749 175.328 0.037 0.000 1.158 45 H CA -0.921 55.014 56.048 -0.187 0.000 1.159 45 H CB 1.787 31.469 29.762 -0.133 0.000 1.757 45 H HN 0.714 nan 8.280 nan 0.000 0.546 46 A N 2.534 125.389 122.820 0.058 0.000 2.318 46 A HA 0.489 4.808 4.320 -0.001 0.000 0.324 46 A C -1.212 176.502 177.584 0.216 0.000 1.170 46 A CA -0.717 51.452 52.037 0.220 0.000 0.810 46 A CB 0.758 19.890 19.000 0.220 0.000 1.198 46 A HN 0.784 nan 8.150 nan 0.000 0.484 47 D N 2.298 122.869 120.400 0.285 0.000 2.649 47 D HA 0.728 5.367 4.640 -0.001 0.000 0.249 47 D C -0.573 175.884 176.300 0.263 0.000 1.112 47 D CA 0.076 54.184 54.000 0.180 0.000 0.850 47 D CB 1.382 42.319 40.800 0.228 0.000 1.399 47 D HN 0.689 nan 8.370 nan 0.000 0.503 48 W N 1.023 122.269 121.300 -0.089 0.000 3.005 48 W HA 0.601 5.260 4.660 -0.001 0.000 0.343 48 W C -1.956 174.064 176.519 -0.831 0.000 1.243 48 W CA -0.959 56.041 57.345 -0.574 0.000 1.186 48 W CB 1.370 30.709 29.460 -0.200 0.000 1.453 48 W HN 0.356 nan 8.180 nan 0.000 0.575 49 Q N 0.976 120.128 119.800 -1.080 0.000 2.281 49 Q HA 0.462 4.801 4.340 -0.001 0.000 0.263 49 Q C -2.447 173.101 176.000 -0.753 0.000 0.989 49 Q CA -0.152 55.260 55.803 -0.653 0.000 0.852 49 Q CB 2.653 30.996 28.738 -0.658 0.000 1.337 49 Q HN 0.511 nan 8.270 nan 0.000 0.418 50 W N 1.791 123.131 121.300 0.066 0.000 3.129 50 W HA 0.609 5.268 4.660 -0.001 0.000 0.333 50 W C -0.674 175.856 176.519 0.018 0.000 1.141 50 W CA -0.594 56.746 57.345 -0.009 0.000 1.224 50 W CB 2.428 31.838 29.460 -0.084 0.000 1.393 50 W HN 0.642 nan 8.180 nan 0.000 0.499 51 S N 2.096 117.963 115.700 0.278 0.000 2.569 51 S HA 0.945 5.415 4.470 -0.001 0.000 0.280 51 S C -0.184 174.505 174.600 0.148 0.000 1.111 51 S CA -0.205 58.096 58.200 0.169 0.000 0.887 51 S CB 1.759 65.021 63.200 0.104 0.000 1.095 51 S HN 1.690 nan 8.310 nan 0.000 0.476 52 G N 0.168 109.026 108.800 0.098 0.000 2.730 52 G HA2 0.395 4.354 3.960 -0.001 0.000 0.686 52 G HA3 0.395 4.354 3.960 -0.001 0.000 0.686 52 G C 0.617 175.539 174.900 0.037 0.000 1.343 52 G CA 0.023 45.161 45.100 0.065 0.000 0.826 52 G HN 2.570 nan 8.290 nan 0.000 0.582 53 G N -0.312 108.498 108.800 0.017 0.000 2.370 53 G HA2 0.049 4.009 3.960 -0.001 0.000 0.293 53 G HA3 0.049 4.009 3.960 -0.001 0.000 0.293 53 G C 0.993 175.908 174.900 0.025 0.000 0.992 53 G CA 1.303 46.399 45.100 -0.006 0.000 1.247 53 G HN 1.900 nan 8.290 nan 0.000 0.505 54 Q N 0.348 120.178 119.800 0.051 0.000 2.142 54 Q HA -0.181 4.158 4.340 -0.001 0.000 0.213 54 Q C 1.960 178.046 176.000 0.144 0.000 1.004 54 Q CA 2.514 58.362 55.803 0.076 0.000 0.883 54 Q CB -0.108 28.657 28.738 0.046 0.000 0.939 54 Q HN 0.695 nan 8.270 nan 0.000 0.413 55 N N 0.147 118.934 118.700 0.145 0.000 2.273 55 N HA 0.112 4.851 4.740 -0.001 0.000 0.231 55 N C -0.957 174.723 175.510 0.282 0.000 1.134 55 N CA 0.002 53.198 53.050 0.244 0.000 0.856 55 N CB 0.259 38.821 38.487 0.124 0.000 1.068 55 N HN 0.205 nan 8.380 nan 0.000 0.510 56 N N -0.036 118.727 118.700 0.105 0.000 2.424 56 N HA 0.233 4.973 4.740 -0.001 0.000 0.271 56 N C -0.435 174.719 175.510 -0.593 0.000 0.985 56 N CA -0.386 52.570 53.050 -0.157 0.000 0.921 56 N CB 2.189 40.577 38.487 -0.165 0.000 1.149 56 N HN -0.200 nan 8.380 nan 0.000 0.492 57 V N 3.253 122.648 119.914 -0.866 0.000 2.673 57 V HA -0.030 4.089 4.120 -0.001 0.000 0.303 57 V C 1.242 176.561 176.094 -1.292 0.000 1.046 57 V CA 0.388 61.919 62.300 -1.282 0.000 1.126 57 V CB 0.787 32.078 31.823 -0.886 0.000 0.934 57 V HN 0.695 nan 8.190 nan 0.000 0.487 58 K N 2.465 122.035 120.400 -1.383 0.000 2.334 58 K HA 0.207 4.526 4.320 -0.001 0.000 0.195 58 K C 0.522 176.242 176.600 -1.467 0.000 1.045 58 K CA 0.644 56.003 56.287 -1.547 0.000 1.004 58 K CB 0.503 31.640 32.500 -2.271 0.000 0.837 58 K HN 0.885 nan 8.250 nan 0.000 0.510 59 S N -1.008 113.900 115.700 -1.320 0.000 2.645 59 S HA 0.338 4.808 4.470 -0.001 0.000 0.268 59 S C -1.827 172.513 174.600 -0.432 0.000 1.110 59 S CA -0.978 56.674 58.200 -0.914 0.000 0.823 59 S CB 0.789 63.665 63.200 -0.540 0.000 1.091 59 S HN 0.102 nan 8.310 nan 0.000 0.466 60 Y N 1.509 121.687 120.300 -0.203 0.000 2.513 60 Y HA 0.412 4.962 4.550 -0.001 0.000 0.341 60 Y C -0.500 175.372 175.900 -0.047 0.000 1.075 60 Y CA -0.404 57.656 58.100 -0.067 0.000 1.190 60 Y CB 0.588 39.118 38.460 0.117 0.000 1.111 60 Y HN 0.796 nan 8.280 nan 0.000 0.644 61 Q N 4.561 124.226 119.800 -0.226 0.000 2.300 61 Q HA 0.190 4.530 4.340 -0.001 0.000 0.280 61 Q C -0.271 175.483 176.000 -0.410 0.000 1.033 61 Q CA 0.652 56.340 55.803 -0.192 0.000 0.903 61 Q CB 0.440 29.208 28.738 0.049 0.000 1.195 61 Q HN 0.734 nan 8.270 nan 0.000 0.386 62 N N -0.427 117.927 118.700 -0.578 0.000 2.710 62 N HA 0.255 4.995 4.740 -0.001 0.000 0.257 62 N C -1.526 173.444 175.510 -0.901 0.000 1.327 62 N CA -0.736 51.861 53.050 -0.756 0.000 0.861 62 N CB 1.458 39.408 38.487 -0.894 0.000 1.532 62 N HN 0.458 nan 8.380 nan 0.000 0.499 63 S N -0.433 114.769 115.700 -0.830 0.000 2.565 63 S HA 0.613 5.083 4.470 -0.001 0.000 0.290 63 S C -0.293 174.065 174.600 -0.404 0.000 1.150 63 S CA -0.555 57.269 58.200 -0.627 0.000 1.058 63 S CB 1.684 64.622 63.200 -0.436 0.000 1.032 63 S HN 0.810 nan 8.310 nan 0.000 0.510 64 Q N 1.032 120.819 119.800 -0.022 0.000 2.511 64 Q HA 0.697 5.037 4.340 -0.001 0.000 0.289 64 Q C -1.199 174.919 176.000 0.198 0.000 1.021 64 Q CA -1.262 54.642 55.803 0.170 0.000 0.785 64 Q CB 1.358 30.157 28.738 0.103 0.000 1.472 64 Q HN 0.873 nan 8.270 nan 0.000 0.411 65 I N -1.327 119.311 120.570 0.112 0.000 2.525 65 I HA 0.848 5.018 4.170 -0.001 0.000 0.301 65 I C -0.107 176.001 176.117 -0.015 0.000 0.992 65 I CA -1.172 60.038 61.300 -0.151 0.000 1.162 65 I CB 1.787 39.563 38.000 -0.373 0.000 1.332 65 I HN 0.796 nan 8.210 nan 0.000 0.458 66 A N 6.307 129.101 122.820 -0.044 0.000 2.445 66 A HA 0.552 4.871 4.320 -0.001 0.000 0.242 66 A C -0.052 177.555 177.584 0.038 0.000 1.075 66 A CA -0.078 51.969 52.037 0.018 0.000 0.777 66 A CB -0.022 18.985 19.000 0.012 0.000 1.013 66 A HN 0.757 nan 8.150 nan 0.000 0.493 67 I N 3.628 124.240 120.570 0.070 0.000 2.782 67 I HA 0.184 4.354 4.170 -0.001 0.000 0.279 67 I C -1.851 174.307 176.117 0.069 0.000 1.247 67 I CA -1.248 60.103 61.300 0.084 0.000 1.062 67 I CB 1.535 39.610 38.000 0.125 0.000 1.421 67 I HN 0.486 nan 8.210 nan 0.000 0.558 68 P HA -0.133 nan 4.420 nan 0.000 0.215 68 P C 0.032 177.357 177.300 0.042 0.000 1.157 68 P CA 1.412 64.537 63.100 0.042 0.000 0.874 68 P CB 0.180 31.900 31.700 0.034 0.000 0.790 69 Q N 0.100 119.930 119.800 0.050 0.000 2.341 69 Q HA 0.287 4.626 4.340 -0.001 0.000 0.268 69 Q C -0.394 175.654 176.000 0.080 0.000 1.013 69 Q CA -0.766 55.068 55.803 0.053 0.000 0.798 69 Q CB 1.582 30.350 28.738 0.049 0.000 1.253 69 Q HN -0.060 nan 8.270 nan 0.000 0.457 70 K N 2.188 122.638 120.400 0.082 0.000 2.350 70 K HA 0.270 4.590 4.320 -0.001 0.000 0.279 70 K C 0.015 176.777 176.600 0.269 0.000 1.027 70 K CA 0.216 56.593 56.287 0.150 0.000 0.969 70 K CB 0.722 33.279 32.500 0.094 0.000 0.954 70 K HN 0.349 nan 8.250 nan 0.000 0.474 71 R N 0.387 121.049 120.500 0.269 0.000 2.854 71 R HA 0.392 4.732 4.340 -0.001 0.000 0.271 71 R C -0.457 175.806 176.300 -0.062 0.000 0.994 71 R CA -0.965 55.243 56.100 0.179 0.000 0.945 71 R CB 1.626 31.962 30.300 0.061 0.000 1.194 71 R HN 0.766 nan 8.270 nan 0.000 0.476 72 T N -1.698 112.620 114.554 -0.392 0.000 2.898 72 T HA 0.061 4.411 4.350 -0.001 0.000 0.301 72 T C 1.498 176.002 174.700 -0.327 0.000 1.049 72 T CA -0.783 60.957 62.100 -0.600 0.000 1.095 72 T CB 0.963 69.467 68.868 -0.606 0.000 0.976 72 T HN 0.229 nan 8.240 nan 0.000 0.539 73 V N 2.084 121.785 119.914 -0.356 0.000 2.332 73 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 73 V C 2.701 178.677 176.094 -0.197 0.000 1.055 73 V CA 1.962 64.061 62.300 -0.336 0.000 1.038 73 V CB -0.930 30.617 31.823 -0.460 0.000 0.651 73 V HN 0.824 nan 8.190 nan 0.000 0.450 74 N N 0.444 119.035 118.700 -0.180 0.000 2.244 74 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 74 N C 2.118 177.572 175.510 -0.093 0.000 1.016 74 N CA 1.663 54.644 53.050 -0.115 0.000 0.866 74 N CB -0.298 38.121 38.487 -0.114 0.000 0.980 74 N HN 0.663 nan 8.380 nan 0.000 0.430 75 S N -0.105 115.527 115.700 -0.112 0.000 2.453 75 S HA 0.032 4.502 4.470 -0.001 0.000 0.231 75 S C 0.955 175.527 174.600 -0.046 0.000 1.005 75 S CA 0.084 58.240 58.200 -0.073 0.000 0.949 75 S CB -0.273 62.883 63.200 -0.074 0.000 0.774 75 S HN 0.156 nan 8.310 nan 0.000 0.510 76 I N 2.942 123.480 120.570 -0.054 0.000 2.496 76 I HA 0.099 4.268 4.170 -0.001 0.000 0.285 76 I C 1.565 177.677 176.117 -0.008 0.000 1.080 76 I CA -0.046 61.242 61.300 -0.021 0.000 1.404 76 I CB 1.451 39.438 38.000 -0.021 0.000 1.403 76 I HN 0.368 nan 8.210 nan 0.000 0.539 77 S N 3.106 118.810 115.700 0.007 0.000 2.456 77 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 77 S C 0.588 175.201 174.600 0.022 0.000 1.035 77 S CA 0.314 58.519 58.200 0.009 0.000 0.940 77 S CB 0.139 63.344 63.200 0.008 0.000 0.799 77 S HN 0.719 nan 8.310 nan 0.000 0.508 78 S N -0.051 115.671 115.700 0.036 0.000 2.533 78 S HA 0.689 5.158 4.470 -0.001 0.000 0.271 78 S C -0.978 173.673 174.600 0.086 0.000 1.143 78 S CA -0.910 57.321 58.200 0.052 0.000 0.891 78 S CB 1.382 64.605 63.200 0.039 0.000 1.105 78 S HN 0.244 nan 8.310 nan 0.000 0.468 79 M N 2.622 122.291 119.600 0.114 0.000 2.952 79 M HA 0.325 4.804 4.480 -0.001 0.000 0.259 79 M C -2.742 173.687 176.300 0.215 0.000 1.306 79 M CA -1.663 53.758 55.300 0.201 0.000 0.626 79 M CB 1.578 34.281 32.600 0.172 0.000 1.423 79 M HN 0.477 nan 8.290 nan 0.000 0.459 80 P HA 0.137 nan 4.420 nan 0.000 0.269 80 P C -0.279 177.063 177.300 0.069 0.000 1.209 80 P CA 0.347 63.494 63.100 0.077 0.000 0.776 80 P CB 1.318 33.033 31.700 0.025 0.000 0.876 81 T N 0.190 114.775 114.554 0.051 0.000 2.942 81 T HA 0.567 4.917 4.350 -0.001 0.000 0.327 81 T C -1.270 173.449 174.700 0.030 0.000 1.360 81 T CA -0.377 61.733 62.100 0.017 0.000 1.055 81 T CB 1.171 70.180 68.868 0.235 0.000 1.261 81 T HN 0.594 nan 8.240 nan 0.000 0.485 82 T N 0.501 115.042 114.554 -0.023 0.000 2.906 82 T HA 0.899 5.249 4.350 -0.001 0.000 0.295 82 T C -0.783 174.001 174.700 0.140 0.000 1.061 82 T CA -0.695 61.442 62.100 0.062 0.000 1.000 82 T CB 1.732 70.603 68.868 0.006 0.000 1.103 82 T HN 1.173 nan 8.240 nan 0.000 0.486 83 A N 1.309 124.300 122.820 0.284 0.000 2.459 83 A HA 0.748 5.068 4.320 -0.001 0.000 0.296 83 A C -0.566 177.230 177.584 0.353 0.000 1.039 83 A CA -0.813 51.414 52.037 0.316 0.000 0.698 83 A CB 1.730 20.863 19.000 0.221 0.000 1.261 83 A HN 0.807 nan 8.150 nan 0.000 0.405 84 S N 3.370 119.258 115.700 0.312 0.000 2.659 84 S HA 0.795 5.265 4.470 -0.001 0.000 0.312 84 S C -0.901 173.863 174.600 0.273 0.000 1.114 84 S CA -0.535 57.787 58.200 0.204 0.000 1.063 84 S CB 0.557 63.825 63.200 0.112 0.000 0.996 84 S HN 0.854 nan 8.310 nan 0.000 0.478 85 W N 1.396 122.766 121.300 0.117 0.000 3.042 85 W HA 0.797 5.456 4.660 -0.001 0.000 0.342 85 W C -1.176 175.370 176.519 0.045 0.000 1.240 85 W CA -1.092 56.288 57.345 0.057 0.000 1.166 85 W CB 0.742 30.262 29.460 0.099 0.000 1.469 85 W HN 0.627 nan 8.180 nan 0.000 0.579 86 S N 0.388 116.240 115.700 0.254 0.000 2.550 86 S HA 0.673 5.142 4.470 -0.001 0.000 0.270 86 S C -2.303 172.440 174.600 0.238 0.000 1.145 86 S CA -0.575 57.708 58.200 0.139 0.000 0.852 86 S CB 2.781 65.975 63.200 -0.010 0.000 1.119 86 S HN 0.478 nan 8.310 nan 0.000 0.465 87 Y N 1.589 122.013 120.300 0.206 0.000 2.376 87 Y HA 0.723 5.273 4.550 -0.001 0.000 0.340 87 Y C 0.129 175.978 175.900 -0.085 0.000 0.965 87 Y CA -0.190 57.915 58.100 0.009 0.000 1.078 87 Y CB 2.291 40.618 38.460 -0.221 0.000 1.193 87 Y HN 1.144 nan 8.280 nan 0.000 0.452 88 S N 2.038 117.821 115.700 0.138 0.000 2.627 88 S HA 1.008 5.477 4.470 -0.001 0.000 0.283 88 S C -0.254 174.319 174.600 -0.046 0.000 1.127 88 S CA -0.157 58.052 58.200 0.015 0.000 0.863 88 S CB 2.233 65.410 63.200 -0.037 0.000 1.121 88 S HN 1.474 nan 8.310 nan 0.000 0.479 89 G N 0.528 109.271 108.800 -0.095 0.000 2.260 89 G HA2 0.407 4.367 3.960 -0.001 0.000 0.250 89 G HA3 0.407 4.367 3.960 -0.001 0.000 0.250 89 G C -0.818 174.007 174.900 -0.125 0.000 1.340 89 G CA -0.101 44.901 45.100 -0.163 0.000 1.056 89 G HN 2.139 nan 8.290 nan 0.000 0.471 90 S N -0.587 115.026 115.700 -0.146 0.000 2.540 90 S HA 0.605 5.074 4.470 -0.001 0.000 0.275 90 S C 0.027 174.593 174.600 -0.056 0.000 1.123 90 S CA 0.282 58.434 58.200 -0.080 0.000 0.907 90 S CB 1.902 65.064 63.200 -0.063 0.000 1.081 90 S HN 1.710 nan 8.310 nan 0.000 0.476 91 N N 0.880 119.573 118.700 -0.012 0.000 2.725 91 N HA -0.135 4.605 4.740 -0.001 0.000 0.251 91 N C -0.651 174.892 175.510 0.054 0.000 1.031 91 N CA 0.841 53.906 53.050 0.024 0.000 0.720 91 N CB -1.318 37.187 38.487 0.030 0.000 0.930 91 N HN 0.819 nan 8.380 nan 0.000 0.543 92 I N 0.894 121.480 120.570 0.027 0.000 2.505 92 I HA 0.007 4.176 4.170 -0.001 0.000 0.287 92 I C 0.874 177.065 176.117 0.124 0.000 1.104 92 I CA 0.389 61.720 61.300 0.052 0.000 1.387 92 I CB 0.287 38.171 38.000 -0.194 0.000 1.404 92 I HN -0.156 nan 8.210 nan 0.000 0.528 93 R N 6.227 126.842 120.500 0.193 0.000 2.312 93 R HA 0.784 5.124 4.340 -0.001 0.000 0.310 93 R C -0.777 175.606 176.300 0.138 0.000 1.064 93 R CA -0.405 55.756 56.100 0.101 0.000 0.983 93 R CB 1.575 31.898 30.300 0.037 0.000 1.139 93 R HN 0.788 nan 8.270 nan 0.000 0.536 94 A N 2.468 125.351 122.820 0.105 0.000 2.567 94 A HA 0.407 4.726 4.320 -0.001 0.000 0.291 94 A C -1.628 175.999 177.584 0.071 0.000 1.048 94 A CA -1.077 51.008 52.037 0.081 0.000 0.661 94 A CB 1.350 20.350 19.000 -0.001 0.000 1.288 94 A HN 0.681 nan 8.150 nan 0.000 0.424 95 N N -0.762 117.908 118.700 -0.050 0.000 2.619 95 N HA 0.733 5.472 4.740 -0.001 0.000 0.294 95 N C -1.336 174.077 175.510 -0.161 0.000 1.279 95 N CA -0.761 52.197 53.050 -0.154 0.000 0.867 95 N CB 1.545 39.591 38.487 -0.735 0.000 1.329 95 N HN 0.632 nan 8.380 nan 0.000 0.557 96 V N -0.954 118.812 119.914 -0.248 0.000 2.525 96 V HA 0.880 4.999 4.120 -0.001 0.000 0.299 96 V C -0.734 175.105 176.094 -0.425 0.000 1.034 96 V CA -0.575 61.419 62.300 -0.509 0.000 0.863 96 V CB 0.393 31.659 31.823 -0.928 0.000 0.999 96 V HN 1.134 nan 8.190 nan 0.000 0.423 97 A N 3.970 126.478 122.820 -0.520 0.000 2.566 97 A HA 0.811 5.131 4.320 -0.001 0.000 0.297 97 A C -1.615 175.902 177.584 -0.113 0.000 1.059 97 A CA -0.565 51.336 52.037 -0.226 0.000 0.691 97 A CB 1.090 19.827 19.000 -0.439 0.000 1.282 97 A HN 0.605 nan 8.150 nan 0.000 0.401 98 Y N 0.745 121.149 120.300 0.173 0.000 2.336 98 Y HA 0.460 5.010 4.550 -0.001 0.000 0.331 98 Y C 0.399 176.349 175.900 0.084 0.000 1.211 98 Y CA 0.860 59.119 58.100 0.264 0.000 1.346 98 Y CB 1.008 39.621 38.460 0.255 0.000 1.271 98 Y HN 0.708 nan 8.280 nan 0.000 0.538 99 D N 2.003 122.548 120.400 0.241 0.000 2.863 99 D HA 0.579 5.218 4.640 -0.001 0.000 0.245 99 D C -1.875 174.417 176.300 -0.013 0.000 1.211 99 D CA -0.372 53.614 54.000 -0.023 0.000 0.888 99 D CB 1.081 41.700 40.800 -0.302 0.000 1.483 99 D HN 0.319 nan 8.370 nan 0.000 0.533 100 L N 3.136 124.309 121.223 -0.083 0.000 2.455 100 L HA 0.570 4.909 4.340 -0.001 0.000 0.264 100 L C -1.071 175.822 176.870 0.039 0.000 0.968 100 L CA -0.648 54.190 54.840 -0.004 0.000 0.827 100 L CB 1.590 43.706 42.059 0.095 0.000 1.317 100 L HN 0.256 nan 8.230 nan 0.000 0.407 101 F N 0.400 120.454 119.950 0.173 0.000 2.458 101 F HA 0.814 5.340 4.527 -0.001 0.000 0.330 101 F C 0.669 176.572 175.800 0.171 0.000 1.082 101 F CA -0.864 57.224 58.000 0.147 0.000 0.995 101 F CB 2.230 41.275 39.000 0.074 0.000 1.170 101 F HN 0.491 nan 8.300 nan 0.000 0.478 102 T N -0.256 114.541 114.554 0.405 0.000 2.906 102 T HA 0.960 5.309 4.350 -0.001 0.000 0.295 102 T C -1.063 173.732 174.700 0.159 0.000 1.075 102 T CA -0.791 61.475 62.100 0.276 0.000 1.005 102 T CB 2.028 71.082 68.868 0.309 0.000 1.136 102 T HN 1.003 nan 8.240 nan 0.000 0.498 103 A N 0.252 123.132 122.820 0.099 0.000 2.604 103 A HA 0.871 5.190 4.320 -0.001 0.000 0.295 103 A C 0.942 178.612 177.584 0.144 0.000 1.067 103 A CA -0.406 51.631 52.037 0.000 0.000 0.683 103 A CB 0.743 19.542 19.000 -0.336 0.000 1.281 103 A HN 1.571 nan 8.150 nan 0.000 0.407 104 A N 0.756 123.654 122.820 0.130 0.000 1.969 104 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 104 A C 1.001 178.699 177.584 0.189 0.000 1.169 104 A CA 1.707 53.848 52.037 0.173 0.000 0.635 104 A CB -0.444 18.623 19.000 0.111 0.000 0.810 104 A HN 0.860 nan 8.150 nan 0.000 0.445 105 N N 0.387 119.152 118.700 0.110 0.000 2.408 105 N HA 0.199 4.938 4.740 -0.001 0.000 0.257 105 N C -1.856 173.584 175.510 -0.117 0.000 1.064 105 N CA -2.374 50.681 53.050 0.009 0.000 0.952 105 N CB 1.344 39.867 38.487 0.059 0.000 1.093 105 N HN 0.038 nan 8.380 nan 0.000 0.490 106 P HA -0.045 nan 4.420 nan 0.000 0.226 106 P C -0.080 177.076 177.300 -0.240 0.000 1.153 106 P CA 0.888 63.605 63.100 -0.637 0.000 0.777 106 P CB 0.457 31.458 31.700 -1.165 0.000 0.794 107 N N -1.027 117.579 118.700 -0.157 0.000 2.235 107 N HA -0.013 4.726 4.740 -0.001 0.000 0.209 107 N C 0.610 176.091 175.510 -0.047 0.000 1.122 107 N CA -0.091 52.907 53.050 -0.087 0.000 0.845 107 N CB -0.387 38.046 38.487 -0.091 0.000 1.004 107 N HN 0.332 nan 8.380 nan 0.000 0.499 108 H N 1.733 120.733 119.070 -0.118 0.000 2.948 108 H HA -0.003 4.552 4.556 -0.001 0.000 0.351 108 H C 0.392 175.618 175.328 -0.169 0.000 1.079 108 H CA 0.074 56.044 56.048 -0.131 0.000 1.407 108 H CB 1.287 30.985 29.762 -0.106 0.000 1.373 108 H HN -0.138 nan 8.280 nan 0.000 0.605 109 V N 3.000 122.689 119.914 -0.374 0.000 2.788 109 V HA -0.035 4.084 4.120 -0.001 0.000 0.307 109 V C 1.428 177.398 176.094 -0.207 0.000 1.069 109 V CA 0.405 62.460 62.300 -0.408 0.000 1.173 109 V CB 0.334 31.598 31.823 -0.931 0.000 0.925 109 V HN 0.914 nan 8.190 nan 0.000 0.492 110 T N 0.415 114.901 114.554 -0.112 0.000 3.129 110 T HA 0.039 4.389 4.350 -0.001 0.000 0.251 110 T C 0.935 175.746 174.700 0.185 0.000 1.117 110 T CA 0.992 63.142 62.100 0.082 0.000 1.034 110 T CB -0.703 68.250 68.868 0.142 0.000 0.968 110 T HN 1.028 nan 8.240 nan 0.000 0.526 111 Y N -0.114 120.259 120.300 0.121 0.000 2.466 111 Y HA 0.731 5.280 4.550 -0.001 0.000 0.272 111 Y C 0.643 176.453 175.900 -0.150 0.000 1.169 111 Y CA -1.285 56.877 58.100 0.104 0.000 1.285 111 Y CB -0.271 38.202 38.460 0.021 0.000 1.078 111 Y HN 0.228 nan 8.280 nan 0.000 0.523 112 S N -1.250 114.148 115.700 -0.503 0.000 2.672 112 S HA 0.844 5.313 4.470 -0.001 0.000 0.271 112 S C -0.667 173.390 174.600 -0.904 0.000 1.171 112 S CA -0.297 57.361 58.200 -0.903 0.000 0.817 112 S CB 1.379 64.389 63.200 -0.318 0.000 1.150 112 S HN 0.716 nan 8.310 nan 0.000 0.478 113 G N 0.349 108.670 108.800 -0.799 0.000 2.649 113 G HA2 0.462 4.421 3.960 -0.001 0.000 0.290 113 G HA3 0.462 4.421 3.960 -0.001 0.000 0.290 113 G C -0.764 173.919 174.900 -0.362 0.000 1.426 113 G CA -0.447 44.287 45.100 -0.609 0.000 0.794 113 G HN 0.535 nan 8.290 nan 0.000 0.483 114 D N -1.008 119.227 120.400 -0.276 0.000 2.117 114 D HA 0.049 4.688 4.640 -0.001 0.000 0.198 114 D C -0.119 175.999 176.300 -0.303 0.000 0.982 114 D CA 1.669 55.550 54.000 -0.199 0.000 0.828 114 D CB 0.026 40.800 40.800 -0.043 0.000 0.967 114 D HN 0.304 nan 8.370 nan 0.000 0.464 115 Y N -0.720 119.640 120.300 0.101 0.000 2.545 115 Y HA 0.365 4.915 4.550 -0.001 0.000 0.348 115 Y C -0.142 175.934 175.900 0.293 0.000 1.002 115 Y CA -1.080 57.153 58.100 0.221 0.000 1.039 115 Y CB 2.033 40.749 38.460 0.427 0.000 1.271 115 Y HN -0.352 nan 8.280 nan 0.000 0.467 116 E N 2.293 122.765 120.200 0.453 0.000 2.224 116 E HA 0.493 4.843 4.350 -0.001 0.000 0.265 116 E C -2.091 174.698 176.600 0.315 0.000 0.878 116 E CA -0.971 55.686 56.400 0.428 0.000 0.759 116 E CB 1.571 31.500 29.700 0.382 0.000 1.164 116 E HN 0.549 nan 8.360 nan 0.000 0.414 117 L N 5.544 126.895 121.223 0.214 0.000 2.287 117 L HA 0.509 4.849 4.340 -0.001 0.000 0.287 117 L C -1.253 175.642 176.870 0.042 0.000 1.022 117 L CA -0.156 54.734 54.840 0.084 0.000 0.814 117 L CB 1.082 43.023 42.059 -0.197 0.000 1.217 117 L HN 0.675 nan 8.230 nan 0.000 0.420 118 M N 6.374 126.050 119.600 0.126 0.000 2.465 118 M HA 0.508 4.987 4.480 -0.001 0.000 0.316 118 M C -1.102 175.308 176.300 0.185 0.000 1.121 118 M CA -0.468 54.949 55.300 0.194 0.000 0.934 118 M CB 2.308 35.150 32.600 0.403 0.000 1.692 118 M HN 0.446 nan 8.290 nan 0.000 0.444 119 I N 1.960 122.638 120.570 0.181 0.000 2.493 119 I HA 0.250 4.419 4.170 -0.001 0.000 0.279 119 I C -1.502 174.872 176.117 0.429 0.000 1.045 119 I CA -0.350 60.963 61.300 0.022 0.000 1.106 119 I CB 1.113 38.769 38.000 -0.574 0.000 1.216 119 I HN 0.605 nan 8.210 nan 0.000 0.459 120 W N 6.984 128.396 121.300 0.188 0.000 2.433 120 W HA 0.345 5.005 4.660 -0.001 0.000 0.331 120 W C 0.910 177.636 176.519 0.344 0.000 1.110 120 W CA -0.796 56.678 57.345 0.216 0.000 1.450 120 W CB 0.230 29.787 29.460 0.163 0.000 1.348 120 W HN 0.487 nan 8.180 nan 0.000 0.415 121 L N 2.723 124.246 121.223 0.501 0.000 2.313 121 L HA 0.155 4.494 4.340 -0.001 0.000 0.214 121 L C 1.317 178.527 176.870 0.565 0.000 1.119 121 L CA 0.716 55.889 54.840 0.554 0.000 0.809 121 L CB -0.506 41.947 42.059 0.657 0.000 0.933 121 L HN 0.440 nan 8.230 nan 0.000 0.449 122 G N -0.140 108.897 108.800 0.396 0.000 2.659 122 G HA2 0.526 4.486 3.960 -0.001 0.000 0.296 122 G HA3 0.526 4.486 3.960 -0.001 0.000 0.296 122 G C -1.487 173.576 174.900 0.272 0.000 1.369 122 G CA -0.348 44.992 45.100 0.400 0.000 0.937 122 G HN -0.132 nan 8.290 nan 0.000 0.485 123 K N 1.078 121.528 120.400 0.084 0.000 2.656 123 K HA 0.416 4.735 4.320 -0.001 0.000 0.253 123 K C -1.894 174.576 176.600 -0.217 0.000 1.002 123 K CA -0.651 55.697 56.287 0.102 0.000 0.880 123 K CB 1.378 34.023 32.500 0.242 0.000 1.232 123 K HN 0.481 nan 8.250 nan 0.000 0.456 124 Y N 1.858 122.178 120.300 0.034 0.000 2.352 124 Y HA 0.581 5.130 4.550 -0.001 0.000 0.339 124 Y C 0.864 176.742 175.900 -0.036 0.000 0.992 124 Y CA 0.435 58.527 58.100 -0.013 0.000 1.100 124 Y CB 2.188 40.587 38.460 -0.103 0.000 1.192 124 Y HN 0.894 nan 8.280 nan 0.000 0.458 125 G N 2.487 111.329 108.800 0.070 0.000 2.698 125 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.225 125 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.225 125 G C -0.574 174.302 174.900 -0.040 0.000 1.345 125 G CA -0.292 44.814 45.100 0.011 0.000 0.871 125 G HN 0.810 nan 8.290 nan 0.000 0.540 126 D N -0.093 120.262 120.400 -0.075 0.000 2.690 126 D HA 0.302 4.941 4.640 -0.001 0.000 0.236 126 D C 1.306 177.518 176.300 -0.147 0.000 1.218 126 D CA 0.223 54.174 54.000 -0.082 0.000 0.829 126 D CB -0.627 40.138 40.800 -0.058 0.000 1.009 126 D HN 1.017 nan 8.370 nan 0.000 0.482 127 I N -3.202 117.242 120.570 -0.210 0.000 2.970 127 I HA 0.819 4.989 4.170 -0.001 0.000 0.310 127 I C 0.329 176.380 176.117 -0.110 0.000 1.010 127 I CA -0.879 60.225 61.300 -0.327 0.000 1.228 127 I CB 1.727 39.332 38.000 -0.658 0.000 1.433 127 I HN -0.016 nan 8.210 nan 0.000 0.573 128 G N 1.983 110.744 108.800 -0.065 0.000 2.698 128 G HA2 0.640 4.600 3.960 -0.001 0.000 0.293 128 G HA3 0.640 4.600 3.960 -0.001 0.000 0.293 128 G C -3.128 171.718 174.900 -0.090 0.000 1.437 128 G CA -1.080 43.933 45.100 -0.146 0.000 0.852 128 G HN 0.540 nan 8.290 nan 0.000 0.499 129 P HA 0.364 nan 4.420 nan 0.000 0.274 129 P C 0.286 177.471 177.300 -0.191 0.000 1.256 129 P CA -0.700 62.152 63.100 -0.413 0.000 0.795 129 P CB 0.726 31.804 31.700 -1.037 0.000 1.038 130 I N 0.210 120.758 120.570 -0.038 0.000 2.710 130 I HA 0.192 4.362 4.170 -0.001 0.000 0.286 130 I C 1.499 177.602 176.117 -0.023 0.000 1.181 130 I CA 1.541 62.834 61.300 -0.012 0.000 1.430 130 I CB -0.922 37.077 38.000 -0.003 0.000 1.367 130 I HN 0.786 nan 8.210 nan 0.000 0.577 131 G N 5.552 114.354 108.800 0.002 0.000 2.568 131 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.222 131 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.222 131 G C -0.356 174.629 174.900 0.142 0.000 1.321 131 G CA -0.079 45.035 45.100 0.022 0.000 0.893 131 G HN 1.025 nan 8.290 nan 0.000 0.569 132 S N -1.465 114.312 115.700 0.129 0.000 2.600 132 S HA 0.766 5.236 4.470 -0.001 0.000 0.300 132 S C 0.107 174.652 174.600 -0.091 0.000 1.087 132 S CA 0.669 58.923 58.200 0.090 0.000 0.965 132 S CB 1.905 65.130 63.200 0.042 0.000 1.089 132 S HN 2.186 nan 8.310 nan 0.000 0.496 133 S N 0.897 116.365 115.700 -0.387 0.000 2.533 133 S HA 0.130 4.600 4.470 -0.001 0.000 0.282 133 S C 0.514 174.939 174.600 -0.292 0.000 1.304 133 S CA -0.345 57.439 58.200 -0.694 0.000 1.063 133 S CB 0.059 62.861 63.200 -0.662 0.000 0.881 133 S HN 0.690 nan 8.310 nan 0.000 0.493 134 Q N 3.038 122.692 119.800 -0.243 0.000 2.219 134 Q HA 0.284 4.624 4.340 -0.001 0.000 0.209 134 Q C 1.053 176.998 176.000 -0.091 0.000 0.854 134 Q CA 0.493 56.237 55.803 -0.098 0.000 0.960 134 Q CB 0.368 29.089 28.738 -0.028 0.000 1.116 134 Q HN 1.037 nan 8.270 nan 0.000 0.500 135 G N 0.643 109.357 108.800 -0.144 0.000 2.549 135 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.404 135 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.404 135 G C -0.650 174.209 174.900 -0.069 0.000 1.292 135 G CA -0.698 44.348 45.100 -0.090 0.000 0.935 135 G HN 0.055 nan 8.290 nan 0.000 0.512 136 T N 0.710 115.249 114.554 -0.024 0.000 2.817 136 T HA 0.608 4.957 4.350 -0.001 0.000 0.293 136 T C 0.604 175.320 174.700 0.026 0.000 0.964 136 T CA 0.404 62.510 62.100 0.009 0.000 1.085 136 T CB 1.031 69.906 68.868 0.010 0.000 0.921 136 T HN 1.846 nan 8.240 nan 0.000 0.502 137 V N 1.408 121.349 119.914 0.046 0.000 2.962 137 V HA 0.760 4.879 4.120 -0.001 0.000 0.313 137 V C -0.669 175.486 176.094 0.103 0.000 1.099 137 V CA -1.291 61.009 62.300 -0.001 0.000 0.971 137 V CB 2.279 33.912 31.823 -0.317 0.000 1.028 137 V HN 0.667 nan 8.190 nan 0.000 0.430 138 N N 1.856 120.603 118.700 0.079 0.000 2.425 138 N HA 0.631 5.370 4.740 -0.001 0.000 0.268 138 N C -1.219 174.341 175.510 0.083 0.000 0.991 138 N CA -0.322 52.806 53.050 0.130 0.000 0.931 138 N CB 1.481 40.025 38.487 0.095 0.000 1.130 138 N HN 0.740 nan 8.380 nan 0.000 0.493 139 V N 2.241 122.253 119.914 0.162 0.000 2.482 139 V HA 0.573 4.692 4.120 -0.001 0.000 0.295 139 V C 0.987 177.106 176.094 0.041 0.000 1.026 139 V CA -0.364 61.842 62.300 -0.158 0.000 0.856 139 V CB 1.066 32.310 31.823 -0.965 0.000 1.001 139 V HN 0.871 nan 8.190 nan 0.000 0.424 140 G N 3.307 112.089 108.800 -0.031 0.000 2.160 140 G HA2 0.048 4.007 3.960 -0.001 0.000 0.251 140 G HA3 0.048 4.007 3.960 -0.001 0.000 0.251 140 G C 1.181 176.139 174.900 0.098 0.000 1.008 140 G CA 0.759 45.885 45.100 0.044 0.000 0.724 140 G HN 2.371 nan 8.290 nan 0.000 0.514 141 G N -1.533 107.320 108.800 0.090 0.000 2.176 141 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.253 141 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.253 141 G C 0.229 175.172 174.900 0.071 0.000 0.979 141 G CA 1.373 46.515 45.100 0.070 0.000 0.641 141 G HN 1.612 nan 8.290 nan 0.000 0.530 142 Q N 0.630 120.506 119.800 0.126 0.000 2.266 142 Q HA 0.688 5.028 4.340 -0.001 0.000 0.261 142 Q C -0.227 175.693 176.000 -0.134 0.000 0.985 142 Q CA -0.409 55.379 55.803 -0.024 0.000 0.873 142 Q CB 1.187 29.898 28.738 -0.045 0.000 1.306 142 Q HN 0.183 nan 8.270 nan 0.000 0.447 143 S N 2.717 118.253 115.700 -0.274 0.000 2.537 143 S HA 0.446 4.916 4.470 -0.001 0.000 0.275 143 S C -1.453 172.899 174.600 -0.415 0.000 1.272 143 S CA -0.413 57.674 58.200 -0.188 0.000 1.050 143 S CB 0.254 63.397 63.200 -0.096 0.000 0.961 143 S HN 0.455 nan 8.310 nan 0.000 0.496 144 W N 0.490 121.845 121.300 0.093 0.000 2.936 144 W HA 0.397 5.056 4.660 -0.001 0.000 0.338 144 W C -0.327 176.224 176.519 0.053 0.000 1.121 144 W CA -0.806 56.623 57.345 0.140 0.000 1.209 144 W CB 0.935 30.581 29.460 0.309 0.000 1.420 144 W HN 0.282 nan 8.180 nan 0.000 0.516 145 T N 3.603 118.314 114.554 0.263 0.000 2.728 145 T HA 0.344 4.693 4.350 -0.001 0.000 0.296 145 T C -0.824 173.910 174.700 0.057 0.000 0.940 145 T CA -0.371 61.784 62.100 0.091 0.000 1.013 145 T CB 0.211 69.129 68.868 0.083 0.000 0.912 145 T HN 0.238 nan 8.240 nan 0.000 0.484 146 L N 5.526 126.671 121.223 -0.129 0.000 2.276 146 L HA 0.506 4.846 4.340 -0.001 0.000 0.286 146 L C -1.351 175.388 176.870 -0.218 0.000 1.061 146 L CA -0.433 54.245 54.840 -0.270 0.000 0.807 146 L CB 0.019 41.811 42.059 -0.446 0.000 1.177 146 L HN 0.515 nan 8.230 nan 0.000 0.429 147 Y N 4.840 125.037 120.300 -0.171 0.000 2.420 147 Y HA 0.524 5.073 4.550 -0.001 0.000 0.334 147 Y C -0.910 174.995 175.900 0.008 0.000 1.094 147 Y CA -0.174 57.872 58.100 -0.090 0.000 1.126 147 Y CB 1.666 40.024 38.460 -0.169 0.000 1.217 147 Y HN 0.570 nan 8.280 nan 0.000 0.462 148 Y N 1.014 121.321 120.300 0.012 0.000 2.433 148 Y HA 0.761 5.311 4.550 -0.001 0.000 0.337 148 Y C -0.547 175.288 175.900 -0.108 0.000 1.026 148 Y CA -0.804 57.204 58.100 -0.153 0.000 1.037 148 Y CB 1.720 40.075 38.460 -0.174 0.000 1.245 148 Y HN 0.711 nan 8.280 nan 0.000 0.443 149 G N 2.952 111.213 108.800 -0.898 0.000 2.489 149 G HA2 0.362 4.321 3.960 -0.001 0.000 0.305 149 G HA3 0.362 4.321 3.960 -0.001 0.000 0.305 149 G C -2.586 171.916 174.900 -0.663 0.000 1.311 149 G CA -0.849 43.840 45.100 -0.686 0.000 0.813 149 G HN 0.434 nan 8.290 nan 0.000 0.480 150 Y N 0.144 120.227 120.300 -0.362 0.000 2.409 150 Y HA 0.557 5.106 4.550 -0.001 0.000 0.339 150 Y C 0.492 176.307 175.900 -0.142 0.000 1.033 150 Y CA -0.644 57.311 58.100 -0.241 0.000 1.094 150 Y CB 2.319 40.668 38.460 -0.185 0.000 1.210 150 Y HN 0.495 nan 8.280 nan 0.000 0.456 151 N N 2.287 121.007 118.700 0.032 0.000 2.696 151 N HA 0.419 5.159 4.740 -0.001 0.000 0.246 151 N C 0.265 175.794 175.510 0.032 0.000 1.057 151 N CA 0.446 53.509 53.050 0.023 0.000 0.867 151 N CB 0.222 38.710 38.487 0.002 0.000 1.141 151 N HN 0.974 nan 8.380 nan 0.000 0.517 152 G N 2.190 111.015 108.800 0.042 0.000 2.556 152 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.283 152 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.283 152 G C 0.743 175.693 174.900 0.082 0.000 1.177 152 G CA 0.239 45.355 45.100 0.027 0.000 0.978 152 G HN 0.705 nan 8.290 nan 0.000 0.554 153 A N -0.221 122.634 122.820 0.058 0.000 2.119 153 A HA 0.533 4.852 4.320 -0.001 0.000 0.216 153 A C 1.580 179.240 177.584 0.126 0.000 1.152 153 A CA 1.753 53.850 52.037 0.099 0.000 0.708 153 A CB -0.139 18.879 19.000 0.029 0.000 0.805 153 A HN 1.165 nan 8.150 nan 0.000 0.460 154 M N 0.997 120.610 119.600 0.022 0.000 2.211 154 M HA 0.193 4.672 4.480 -0.001 0.000 0.356 154 M C -0.659 175.494 176.300 -0.246 0.000 1.216 154 M CA 0.011 55.243 55.300 -0.114 0.000 1.134 154 M CB 0.610 33.145 32.600 -0.108 0.000 1.564 154 M HN 0.345 nan 8.290 nan 0.000 0.463 155 Q N 3.381 122.915 119.800 -0.444 0.000 2.256 155 Q HA 0.484 4.824 4.340 -0.001 0.000 0.254 155 Q C -1.297 174.559 176.000 -0.239 0.000 0.916 155 Q CA -0.652 54.784 55.803 -0.613 0.000 0.932 155 Q CB 1.878 30.265 28.738 -0.585 0.000 1.207 155 Q HN 0.566 nan 8.270 nan 0.000 0.426 156 V N 3.504 123.221 119.914 -0.329 0.000 2.409 156 V HA 0.311 4.430 4.120 -0.001 0.000 0.291 156 V C -1.191 174.827 176.094 -0.126 0.000 1.020 156 V CA -0.824 61.418 62.300 -0.097 0.000 0.848 156 V CB 0.565 32.353 31.823 -0.058 0.000 0.990 156 V HN 0.639 nan 8.190 nan 0.000 0.430 157 Y N 2.047 122.444 120.300 0.162 0.000 2.331 157 Y HA 0.577 5.126 4.550 -0.001 0.000 0.338 157 Y C 0.642 176.579 175.900 0.063 0.000 0.976 157 Y CA -0.350 57.818 58.100 0.114 0.000 1.137 157 Y CB 2.127 40.654 38.460 0.111 0.000 1.172 157 Y HN 0.579 nan 8.280 nan 0.000 0.478 158 S N 4.495 120.270 115.700 0.124 0.000 2.596 158 S HA 0.483 4.952 4.470 -0.001 0.000 0.318 158 S C -1.152 173.422 174.600 -0.044 0.000 1.097 158 S CA -0.707 57.518 58.200 0.042 0.000 1.080 158 S CB 0.180 63.270 63.200 -0.185 0.000 0.991 158 S HN 0.351 nan 8.310 nan 0.000 0.471 159 F N 2.265 122.193 119.950 -0.036 0.000 2.404 159 F HA 0.392 4.918 4.527 -0.001 0.000 0.358 159 F C 0.160 176.071 175.800 0.184 0.000 1.120 159 F CA -0.749 57.266 58.000 0.026 0.000 1.144 159 F CB 0.791 39.647 39.000 -0.240 0.000 1.133 159 F HN 0.194 nan 8.300 nan 0.000 0.495 160 V N 4.046 124.199 119.914 0.398 0.000 2.370 160 V HA 0.623 4.742 4.120 -0.001 0.000 0.283 160 V C 0.394 176.785 176.094 0.494 0.000 1.023 160 V CA -1.211 61.300 62.300 0.352 0.000 0.857 160 V CB 1.057 32.884 31.823 0.007 0.000 0.985 160 V HN 0.882 nan 8.190 nan 0.000 0.443 161 A N 3.823 126.939 122.820 0.494 0.000 2.483 161 A HA 0.236 4.555 4.320 -0.001 0.000 0.238 161 A C 0.891 178.501 177.584 0.044 0.000 1.070 161 A CA 0.041 52.114 52.037 0.060 0.000 0.770 161 A CB 0.201 19.209 19.000 0.013 0.000 1.008 161 A HN 0.910 nan 8.150 nan 0.000 0.497 162 Q N -0.246 119.507 119.800 -0.079 0.000 2.392 162 Q HA 0.087 4.427 4.340 -0.001 0.000 0.203 162 Q C -0.438 175.547 176.000 -0.025 0.000 0.917 162 Q CA 0.728 56.511 55.803 -0.033 0.000 0.939 162 Q CB 0.414 29.116 28.738 -0.061 0.000 1.063 162 Q HN 0.753 nan 8.270 nan 0.000 0.516 163 T N 0.658 115.196 114.554 -0.027 0.000 2.923 163 T HA 0.194 4.544 4.350 -0.001 0.000 0.311 163 T C -0.800 173.932 174.700 0.053 0.000 1.183 163 T CA -0.872 61.227 62.100 -0.002 0.000 1.020 163 T CB 1.373 70.231 68.868 -0.018 0.000 1.165 163 T HN 0.035 nan 8.240 nan 0.000 0.482 164 N N 2.301 121.046 118.700 0.076 0.000 2.411 164 N HA 0.059 4.799 4.740 -0.001 0.000 0.265 164 N C -0.398 175.217 175.510 0.174 0.000 1.266 164 N CA 0.560 53.731 53.050 0.203 0.000 0.889 164 N CB 0.526 39.135 38.487 0.204 0.000 1.069 164 N HN 0.460 nan 8.380 nan 0.000 0.476 165 T N 1.070 115.818 114.554 0.323 0.000 3.029 165 T HA 0.140 4.490 4.350 -0.001 0.000 0.346 165 T C 1.521 176.349 174.700 0.212 0.000 1.211 165 T CA -0.626 61.623 62.100 0.249 0.000 1.009 165 T CB 0.238 69.285 68.868 0.298 0.000 1.084 165 T HN 0.495 nan 8.240 nan 0.000 0.536 166 T N -0.245 114.157 114.554 -0.253 0.000 3.067 166 T HA 0.109 4.458 4.350 -0.001 0.000 0.261 166 T C 0.612 175.100 174.700 -0.353 0.000 1.110 166 T CA 0.234 61.814 62.100 -0.866 0.000 1.113 166 T CB -0.022 68.326 68.868 -0.866 0.000 0.917 166 T HN 0.425 nan 8.240 nan 0.000 0.499 167 N N 0.596 119.282 118.700 -0.024 0.000 2.491 167 N HA 0.435 5.174 4.740 -0.001 0.000 0.274 167 N C -2.252 173.416 175.510 0.264 0.000 1.023 167 N CA -0.641 52.469 53.050 0.100 0.000 0.902 167 N CB 1.632 40.143 38.487 0.039 0.000 1.267 167 N HN 0.239 nan 8.380 nan 0.000 0.503 168 Y N 1.705 122.127 120.300 0.203 0.000 2.442 168 Y HA 0.489 5.038 4.550 -0.001 0.000 0.344 168 Y C -1.023 175.008 175.900 0.217 0.000 0.976 168 Y CA -0.740 57.519 58.100 0.265 0.000 1.040 168 Y CB 1.782 40.500 38.460 0.431 0.000 1.228 168 Y HN 0.304 nan 8.280 nan 0.000 0.451 169 S N 4.002 119.414 115.700 -0.480 0.000 2.594 169 S HA 0.912 5.382 4.470 -0.001 0.000 0.296 169 S C -0.680 173.491 174.600 -0.714 0.000 1.124 169 S CA 0.312 58.256 58.200 -0.428 0.000 1.011 169 S CB 0.780 63.880 63.200 -0.166 0.000 1.016 169 S HN 1.334 nan 8.310 nan 0.000 0.485 170 G N 1.988 110.485 108.800 -0.504 0.000 2.634 170 G HA2 0.532 4.492 3.960 -0.001 0.000 0.309 170 G HA3 0.532 4.492 3.960 -0.001 0.000 0.309 170 G C -2.228 172.667 174.900 -0.008 0.000 1.299 170 G CA -0.457 44.495 45.100 -0.247 0.000 0.798 170 G HN 0.581 nan 8.290 nan 0.000 0.490 171 D N -0.516 119.936 120.400 0.086 0.000 2.602 171 D HA 0.312 4.952 4.640 -0.001 0.000 0.245 171 D C 1.159 177.538 176.300 0.130 0.000 1.325 171 D CA -0.486 53.568 54.000 0.090 0.000 0.952 171 D CB 2.061 42.886 40.800 0.042 0.000 1.317 171 D HN 0.089 nan 8.370 nan 0.000 0.577 172 V N 4.338 124.313 119.914 0.100 0.000 2.688 172 V HA -0.182 3.937 4.120 -0.001 0.000 0.256 172 V C 2.447 178.588 176.094 0.078 0.000 1.084 172 V CA 1.109 63.414 62.300 0.009 0.000 1.103 172 V CB -0.288 31.377 31.823 -0.263 0.000 0.688 172 V HN 0.508 nan 8.190 nan 0.000 0.480 173 K N 0.481 120.954 120.400 0.122 0.000 2.113 173 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 173 K C 1.926 178.563 176.600 0.063 0.000 1.047 173 K CA 1.256 57.630 56.287 0.146 0.000 0.928 173 K CB -0.514 32.038 32.500 0.087 0.000 0.716 173 K HN 0.515 nan 8.250 nan 0.000 0.446 174 N N 0.103 118.781 118.700 -0.036 0.000 2.223 174 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 174 N C 1.848 177.156 175.510 -0.337 0.000 1.016 174 N CA 1.016 53.955 53.050 -0.186 0.000 0.863 174 N CB -0.276 38.036 38.487 -0.293 0.000 0.983 174 N HN 0.163 nan 8.380 nan 0.000 0.429 175 F N 0.130 119.849 119.950 -0.386 0.000 2.149 175 F HA 0.024 4.550 4.527 -0.001 0.000 0.294 175 F C 1.989 177.529 175.800 -0.433 0.000 1.095 175 F CA 0.588 58.178 58.000 -0.685 0.000 1.276 175 F CB -0.589 37.734 39.000 -1.128 0.000 1.023 175 F HN -0.122 nan 8.300 nan 0.000 0.480 176 F N 0.852 120.739 119.950 -0.105 0.000 2.126 176 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 176 F C 2.193 177.935 175.800 -0.097 0.000 1.096 176 F CA 1.204 59.102 58.000 -0.170 0.000 1.255 176 F CB -1.114 37.823 39.000 -0.104 0.000 0.997 176 F HN -0.055 nan 8.300 nan 0.000 0.479 177 N N -0.854 117.916 118.700 0.117 0.000 2.166 177 N HA -0.238 4.501 4.740 -0.001 0.000 0.186 177 N C 1.822 177.336 175.510 0.006 0.000 1.019 177 N CA 1.140 54.219 53.050 0.048 0.000 0.856 177 N CB -0.961 37.535 38.487 0.013 0.000 0.993 177 N HN 0.339 nan 8.380 nan 0.000 0.426 178 Y N 1.550 121.794 120.300 -0.094 0.000 2.165 178 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 178 Y C 2.091 177.954 175.900 -0.061 0.000 1.155 178 Y CA 1.407 59.466 58.100 -0.068 0.000 1.164 178 Y CB -0.280 38.152 38.460 -0.047 0.000 0.978 178 Y HN -0.009 nan 8.280 nan 0.000 0.513 179 L N -0.091 121.143 121.223 0.018 0.000 2.056 179 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 179 L C 2.776 179.594 176.870 -0.087 0.000 1.078 179 L CA 1.512 56.253 54.840 -0.166 0.000 0.749 179 L CB -0.678 41.113 42.059 -0.447 0.000 0.901 179 L HN 0.149 nan 8.230 nan 0.000 0.433 180 R N 0.596 121.113 120.500 0.028 0.000 2.081 180 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 180 R C 1.152 177.421 176.300 -0.051 0.000 1.131 180 R CA 2.005 58.143 56.100 0.063 0.000 0.960 180 R CB -0.290 30.064 30.300 0.089 0.000 0.856 180 R HN 0.363 nan 8.270 nan 0.000 0.436 181 D N -0.445 119.879 120.400 -0.127 0.000 2.350 181 D HA 0.038 4.678 4.640 -0.001 0.000 0.213 181 D C 0.609 176.764 176.300 -0.241 0.000 1.031 181 D CA 0.406 54.307 54.000 -0.166 0.000 0.861 181 D CB 0.228 40.926 40.800 -0.170 0.000 0.926 181 D HN 0.351 nan 8.370 nan 0.000 0.520 182 N N -0.396 118.109 118.700 -0.325 0.000 2.075 182 N HA 0.033 4.772 4.740 -0.001 0.000 0.226 182 N C 0.680 176.072 175.510 -0.197 0.000 1.343 182 N CA 0.073 52.920 53.050 -0.338 0.000 0.881 182 N CB 1.114 39.188 38.487 -0.688 0.000 1.100 182 N HN -0.115 nan 8.380 nan 0.000 0.495 183 K N 0.274 120.580 120.400 -0.156 0.000 2.536 183 K HA 0.308 4.628 4.320 -0.001 0.000 0.203 183 K C 0.549 177.147 176.600 -0.002 0.000 1.063 183 K CA 0.154 56.393 56.287 -0.080 0.000 1.063 183 K CB 0.608 33.029 32.500 -0.132 0.000 0.843 183 K HN 0.144 nan 8.250 nan 0.000 0.521 184 G N 0.911 109.706 108.800 -0.008 0.000 2.168 184 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 184 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 184 G C -0.210 174.722 174.900 0.052 0.000 0.997 184 G CA 0.513 45.626 45.100 0.021 0.000 0.708 184 G HN 0.417 nan 8.290 nan 0.000 0.520 185 Y N 1.133 121.378 120.300 -0.092 0.000 2.632 185 Y HA 0.350 4.899 4.550 -0.001 0.000 0.329 185 Y C 0.778 176.602 175.900 -0.128 0.000 1.174 185 Y CA -0.372 57.635 58.100 -0.154 0.000 1.469 185 Y CB 0.489 38.811 38.460 -0.230 0.000 1.242 185 Y HN 0.143 nan 8.280 nan 0.000 0.540 186 N N 5.375 123.707 118.700 -0.614 0.000 2.971 186 N HA 0.104 4.844 4.740 -0.001 0.000 0.294 186 N C 0.661 175.790 175.510 -0.635 0.000 1.210 186 N CA 0.580 53.344 53.050 -0.476 0.000 1.157 186 N CB -0.033 38.281 38.487 -0.290 0.000 1.450 186 N HN 0.781 nan 8.380 nan 0.000 0.527 187 A N 1.921 124.481 122.820 -0.433 0.000 2.070 187 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 187 A C 2.103 179.532 177.584 -0.259 0.000 1.159 187 A CA 1.501 53.379 52.037 -0.265 0.000 0.656 187 A CB -0.497 18.490 19.000 -0.022 0.000 0.800 187 A HN 0.591 nan 8.150 nan 0.000 0.453 188 A N -1.080 121.607 122.820 -0.221 0.000 2.014 188 A HA 0.264 4.583 4.320 -0.001 0.000 0.218 188 A C 2.055 179.501 177.584 -0.231 0.000 1.163 188 A CA 1.590 53.514 52.037 -0.190 0.000 0.652 188 A CB -0.563 18.360 19.000 -0.129 0.000 0.808 188 A HN 0.752 nan 8.150 nan 0.000 0.449 189 G N -2.082 106.571 108.800 -0.245 0.000 3.062 189 G HA2 0.250 4.209 3.960 -0.001 0.000 0.228 189 G HA3 0.250 4.209 3.960 -0.001 0.000 0.228 189 G C 0.404 175.175 174.900 -0.216 0.000 1.094 189 G CA -0.188 44.794 45.100 -0.198 0.000 0.782 189 G HN 0.317 nan 8.290 nan 0.000 0.541 190 Q N 0.528 120.140 119.800 -0.315 0.000 2.257 190 Q HA 0.391 4.730 4.340 -0.001 0.000 0.255 190 Q C -1.371 174.467 176.000 -0.271 0.000 0.920 190 Q CA -0.428 55.254 55.803 -0.202 0.000 0.927 190 Q CB 1.758 30.327 28.738 -0.281 0.000 1.229 190 Q HN 0.364 nan 8.270 nan 0.000 0.433 191 Y N 0.060 120.323 120.300 -0.061 0.000 2.361 191 Y HA 0.251 4.800 4.550 -0.001 0.000 0.332 191 Y C 0.385 176.270 175.900 -0.026 0.000 1.101 191 Y CA -0.813 57.258 58.100 -0.048 0.000 1.137 191 Y CB 1.307 39.759 38.460 -0.013 0.000 1.207 191 Y HN 0.226 nan 8.280 nan 0.000 0.463 192 V N 5.449 125.416 119.914 0.088 0.000 2.427 192 V HA 0.032 4.151 4.120 -0.001 0.000 0.268 192 V C 0.767 176.961 176.094 0.168 0.000 1.046 192 V CA 0.175 62.531 62.300 0.093 0.000 0.970 192 V CB 0.313 32.153 31.823 0.029 0.000 1.001 192 V HN 0.818 nan 8.190 nan 0.000 0.476 193 L N 3.719 125.063 121.223 0.201 0.000 2.408 193 L HA 0.221 4.560 4.340 -0.001 0.000 0.215 193 L C 0.869 177.871 176.870 0.219 0.000 1.081 193 L CA 0.448 55.410 54.840 0.203 0.000 0.840 193 L CB 0.237 42.427 42.059 0.219 0.000 1.002 193 L HN 0.808 nan 8.230 nan 0.000 0.468 194 S N -2.173 113.669 115.700 0.236 0.000 2.570 194 S HA 0.535 5.005 4.470 -0.001 0.000 0.270 194 S C -1.586 173.194 174.600 0.300 0.000 1.149 194 S CA -0.605 57.737 58.200 0.236 0.000 0.837 194 S CB 2.424 65.729 63.200 0.174 0.000 1.124 194 S HN 0.024 nan 8.310 nan 0.000 0.465 195 Y N 1.431 121.851 120.300 0.199 0.000 2.325 195 Y HA 0.446 4.995 4.550 -0.001 0.000 0.336 195 Y C -1.195 174.925 175.900 0.366 0.000 1.130 195 Y CA -0.735 57.541 58.100 0.293 0.000 1.264 195 Y CB 0.866 39.501 38.460 0.291 0.000 1.128 195 Y HN 0.928 nan 8.280 nan 0.000 0.469 196 Q N 3.940 124.101 119.800 0.602 0.000 2.458 196 Q HA 0.648 4.988 4.340 -0.001 0.000 0.282 196 Q C -1.935 174.205 176.000 0.233 0.000 1.106 196 Q CA -1.194 54.781 55.803 0.287 0.000 0.814 196 Q CB 3.677 32.565 28.738 0.249 0.000 1.425 196 Q HN 0.502 nan 8.270 nan 0.000 0.437 197 F N -0.332 119.337 119.950 -0.467 0.000 2.588 197 F HA 0.705 5.231 4.527 -0.001 0.000 0.318 197 F C -0.533 174.930 175.800 -0.562 0.000 1.155 197 F CA 0.021 57.614 58.000 -0.678 0.000 0.967 197 F CB 1.754 39.849 39.000 -1.507 0.000 1.236 197 F HN 0.655 nan 8.300 nan 0.000 0.455 198 G N 2.107 110.263 108.800 -1.073 0.000 2.474 198 G HA2 0.460 4.420 3.960 -0.001 0.000 0.234 198 G HA3 0.460 4.420 3.960 -0.001 0.000 0.234 198 G C -1.583 172.909 174.900 -0.679 0.000 1.204 198 G CA -0.094 44.487 45.100 -0.866 0.000 0.939 198 G HN 0.720 nan 8.290 nan 0.000 0.491 199 T N 0.075 114.378 114.554 -0.417 0.000 2.886 199 T HA 0.601 4.951 4.350 -0.001 0.000 0.292 199 T C -1.511 173.126 174.700 -0.105 0.000 1.012 199 T CA -0.351 61.618 62.100 -0.219 0.000 0.982 199 T CB 1.773 70.574 68.868 -0.111 0.000 1.018 199 T HN 0.352 nan 8.240 nan 0.000 0.451 200 E N 5.402 125.509 120.200 -0.155 0.000 2.063 200 E HA 0.357 4.707 4.350 -0.001 0.000 0.265 200 E C -2.448 173.910 176.600 -0.403 0.000 0.919 200 E CA -2.004 54.228 56.400 -0.281 0.000 0.756 200 E CB 1.537 31.058 29.700 -0.299 0.000 1.120 200 E HN 0.435 nan 8.360 nan 0.000 0.414 201 P HA 0.239 nan 4.420 nan 0.000 0.287 201 P C -0.603 176.220 177.300 -0.796 0.000 1.270 201 P CA -0.365 62.234 63.100 -0.836 0.000 0.844 201 P CB 0.963 31.592 31.700 -1.785 0.000 1.068 202 F N -0.720 118.915 119.950 -0.524 0.000 2.539 202 F HA 0.231 4.757 4.527 -0.001 0.000 0.277 202 F C 1.327 176.998 175.800 -0.214 0.000 0.925 202 F CA 0.942 58.729 58.000 -0.356 0.000 1.193 202 F CB -0.449 38.435 39.000 -0.193 0.000 1.128 202 F HN 0.281 nan 8.300 nan 0.000 0.740 203 T N -1.911 112.750 114.554 0.178 0.000 2.843 203 T HA 0.729 5.079 4.350 -0.001 0.000 0.302 203 T C -0.200 174.747 174.700 0.412 0.000 1.232 203 T CA -0.412 61.847 62.100 0.265 0.000 1.009 203 T CB 1.662 70.639 68.868 0.182 0.000 1.254 203 T HN 0.955 nan 8.240 nan 0.000 0.504 204 G N 0.535 109.573 108.800 0.397 0.000 2.352 204 G HA2 0.327 4.287 3.960 -0.001 0.000 0.324 204 G HA3 0.327 4.287 3.960 -0.001 0.000 0.324 204 G C -0.919 174.069 174.900 0.146 0.000 1.249 204 G CA -0.374 44.887 45.100 0.269 0.000 1.053 204 G HN 1.313 nan 8.290 nan 0.000 0.492 205 S N -0.307 115.265 115.700 -0.213 0.000 2.561 205 S HA 0.844 5.313 4.470 -0.001 0.000 0.303 205 S C 0.232 174.276 174.600 -0.927 0.000 1.110 205 S CA 0.156 58.044 58.200 -0.520 0.000 1.034 205 S CB 1.536 64.572 63.200 -0.272 0.000 1.010 205 S HN 1.923 nan 8.310 nan 0.000 0.482 206 G N 1.017 108.857 108.800 -1.601 0.000 2.696 206 G HA2 0.632 4.591 3.960 -0.001 0.000 0.295 206 G HA3 0.632 4.591 3.960 -0.001 0.000 0.295 206 G C -1.429 172.974 174.900 -0.829 0.000 1.398 206 G CA -0.507 43.851 45.100 -1.238 0.000 0.920 206 G HN 0.498 nan 8.290 nan 0.000 0.492 207 T N 1.203 115.572 114.554 -0.309 0.000 2.847 207 T HA 0.405 4.755 4.350 -0.001 0.000 0.291 207 T C -0.888 173.572 174.700 -0.400 0.000 0.998 207 T CA -0.325 61.618 62.100 -0.261 0.000 0.967 207 T CB 1.359 70.098 68.868 -0.216 0.000 0.954 207 T HN 0.510 nan 8.240 nan 0.000 0.441 208 L N 4.488 125.374 121.223 -0.562 0.000 2.255 208 L HA 0.593 4.933 4.340 -0.001 0.000 0.289 208 L C -0.240 176.346 176.870 -0.473 0.000 1.046 208 L CA -0.412 53.906 54.840 -0.869 0.000 0.816 208 L CB 0.563 42.035 42.059 -0.979 0.000 1.197 208 L HN 0.469 nan 8.230 nan 0.000 0.427 209 N N 3.702 122.215 118.700 -0.312 0.000 2.426 209 N HA 0.354 5.093 4.740 -0.001 0.000 0.257 209 N C -1.280 174.135 175.510 -0.158 0.000 1.002 209 N CA -0.383 52.542 53.050 -0.209 0.000 0.942 209 N CB 1.222 39.626 38.487 -0.139 0.000 1.112 209 N HN 0.410 nan 8.380 nan 0.000 0.499 210 V N 4.070 123.796 119.914 -0.313 0.000 2.270 210 V HA 0.326 4.445 4.120 -0.001 0.000 0.263 210 V C 1.259 177.328 176.094 -0.042 0.000 1.066 210 V CA -0.375 61.802 62.300 -0.206 0.000 0.857 210 V CB 0.156 31.585 31.823 -0.658 0.000 1.099 210 V HN 0.888 nan 8.190 nan 0.000 0.476 211 A N 3.569 126.421 122.820 0.053 0.000 1.933 211 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 211 A C 1.209 178.850 177.584 0.095 0.000 1.175 211 A CA 1.524 53.597 52.037 0.061 0.000 0.628 211 A CB 0.075 19.103 19.000 0.047 0.000 0.814 211 A HN 0.773 nan 8.150 nan 0.000 0.444 212 S N -3.113 112.674 115.700 0.145 0.000 2.543 212 S HA 0.467 4.936 4.470 -0.001 0.000 0.273 212 S C -2.250 172.516 174.600 0.276 0.000 1.152 212 S CA -0.431 57.869 58.200 0.167 0.000 0.910 212 S CB 0.913 64.170 63.200 0.095 0.000 1.105 212 S HN 0.612 nan 8.310 nan 0.000 0.465 213 W N 4.466 125.818 121.300 0.086 0.000 2.830 213 W HA 0.610 5.270 4.660 -0.001 0.000 0.335 213 W C -0.783 175.790 176.519 0.090 0.000 1.043 213 W CA -0.212 57.177 57.345 0.073 0.000 1.239 213 W CB 1.619 31.181 29.460 0.169 0.000 1.378 213 W HN 0.779 nan 8.180 nan 0.000 0.456 214 T N 2.400 116.614 114.554 -0.566 0.000 2.893 214 T HA 0.935 5.284 4.350 -0.001 0.000 0.291 214 T C -0.808 173.356 174.700 -0.894 0.000 1.028 214 T CA -0.605 61.186 62.100 -0.514 0.000 0.995 214 T CB 1.824 70.569 68.868 -0.205 0.000 1.051 214 T HN 1.172 nan 8.240 nan 0.000 0.470 215 A N 1.607 123.984 122.820 -0.738 0.000 2.594 215 A HA 0.898 5.217 4.320 -0.001 0.000 0.296 215 A C -0.395 176.915 177.584 -0.455 0.000 1.061 215 A CA -0.497 51.094 52.037 -0.743 0.000 0.689 215 A CB 1.242 19.407 19.000 -1.392 0.000 1.280 215 A HN 2.005 nan 8.150 nan 0.000 0.406 216 S N 0.093 115.656 115.700 -0.228 0.000 2.615 216 S HA 0.832 5.301 4.470 -0.001 0.000 0.269 216 S C -1.224 173.436 174.600 0.100 0.000 1.161 216 S CA -0.663 57.487 58.200 -0.083 0.000 0.817 216 S CB 0.985 64.156 63.200 -0.048 0.000 1.131 216 S HN 0.900 nan 8.310 nan 0.000 0.467 217 I N 2.023 122.655 120.570 0.103 0.000 2.436 217 I HA 0.496 4.665 4.170 -0.001 0.000 0.289 217 I C -0.782 175.381 176.117 0.077 0.000 1.010 217 I CA -0.642 60.742 61.300 0.140 0.000 1.098 217 I CB 1.777 39.875 38.000 0.163 0.000 1.266 217 I HN 0.615 nan 8.210 nan 0.000 0.434 218 N N 0.000 118.740 118.700 0.066 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.075 53.050 0.042 0.000 0.885 218 N CB 0.000 38.507 38.487 0.034 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667