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 3moa_1_L DATA FIRST_RESID 2 DATA SEQUENCE LQLTQSPSSL SASVGDRITI TcRASQGVTS ALAWYRQKPG SPPQLLIYDA DATA SEQUENCE SSLESGVPSR FSGSGSGTEF TLTISTLRPE DFATYYcQQL HFYPHTFGGG DATA SEQUENCE TRVDVRRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.014 0.000 1.165 2 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 2 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 3 Q N 3.321 123.136 119.800 0.026 0.000 2.340 3 Q HA 0.694 5.035 4.340 0.002 0.000 0.268 3 Q C -1.501 174.530 176.000 0.052 0.000 1.031 3 Q CA -0.221 55.607 55.803 0.042 0.000 0.804 3 Q CB 2.726 31.488 28.738 0.039 0.000 1.286 3 Q HN 0.513 nan 8.270 nan 0.000 0.448 4 L N 2.275 123.532 121.223 0.056 0.000 2.287 4 L HA 0.573 4.914 4.340 0.002 0.000 0.287 4 L C -0.650 176.265 176.870 0.075 0.000 1.022 4 L CA -0.439 54.433 54.840 0.053 0.000 0.814 4 L CB 1.761 43.831 42.059 0.018 0.000 1.217 4 L HN 0.582 nan 8.230 nan 0.000 0.420 5 T N 3.031 117.636 114.554 0.084 0.000 2.786 5 T HA 0.350 4.701 4.350 0.002 0.000 0.283 5 T C -0.362 174.408 174.700 0.118 0.000 0.992 5 T CA -0.506 61.651 62.100 0.094 0.000 0.954 5 T CB 1.541 70.459 68.868 0.083 0.000 0.934 5 T HN 0.472 nan 8.240 nan 0.000 0.440 6 Q N 1.942 121.819 119.800 0.128 0.000 2.245 6 Q HA 0.670 5.011 4.340 0.002 0.000 0.256 6 Q C -0.460 175.619 176.000 0.132 0.000 0.942 6 Q CA -0.713 55.188 55.803 0.163 0.000 0.896 6 Q CB 1.652 30.498 28.738 0.180 0.000 1.272 6 Q HN 0.807 nan 8.270 nan 0.000 0.442 7 S N 1.684 117.466 115.700 0.137 0.000 2.533 7 S HA 0.662 5.133 4.470 0.002 0.000 0.271 7 S C -2.867 171.782 174.600 0.083 0.000 1.143 7 S CA -1.313 56.944 58.200 0.095 0.000 0.891 7 S CB 2.083 65.330 63.200 0.078 0.000 1.105 7 S HN 0.334 nan 8.310 nan 0.000 0.468 8 P HA 0.397 nan 4.420 nan 0.000 0.276 8 P C 0.480 177.817 177.300 0.062 0.000 1.261 8 P CA -0.516 62.616 63.100 0.054 0.000 0.800 8 P CB 0.835 32.560 31.700 0.040 0.000 1.066 9 S N -1.081 114.650 115.700 0.052 0.000 2.402 9 S HA -0.005 4.466 4.470 0.002 0.000 0.229 9 S C 1.069 175.697 174.600 0.047 0.000 1.021 9 S CA 0.996 59.225 58.200 0.048 0.000 0.974 9 S CB -0.209 63.013 63.200 0.037 0.000 0.800 9 S HN 0.627 nan 8.310 nan 0.000 0.484 10 S N -0.165 115.563 115.700 0.046 0.000 2.541 10 S HA 0.702 5.173 4.470 0.002 0.000 0.271 10 S C -1.804 172.835 174.600 0.064 0.000 1.133 10 S CA -0.934 57.298 58.200 0.055 0.000 0.876 10 S CB 1.230 64.444 63.200 0.023 0.000 1.105 10 S HN 0.301 nan 8.310 nan 0.000 0.470 11 L N 0.762 122.043 121.223 0.097 0.000 2.506 11 L HA 0.827 5.168 4.340 0.002 0.000 0.257 11 L C -0.748 176.223 176.870 0.169 0.000 0.964 11 L CA -0.524 54.379 54.840 0.105 0.000 0.836 11 L CB 1.735 43.839 42.059 0.076 0.000 1.384 11 L HN 0.401 nan 8.230 nan 0.000 0.410 12 S N 1.123 116.931 115.700 0.181 0.000 2.585 12 S HA 0.975 5.446 4.470 0.002 0.000 0.277 12 S C -0.135 174.593 174.600 0.214 0.000 1.241 12 S CA 0.092 58.445 58.200 0.255 0.000 1.041 12 S CB 1.447 64.835 63.200 0.314 0.000 0.987 12 S HN 1.156 nan 8.310 nan 0.000 0.512 13 A N 1.873 124.853 122.820 0.268 0.000 2.601 13 A HA 0.800 5.121 4.320 0.002 0.000 0.291 13 A C -0.992 176.782 177.584 0.316 0.000 1.075 13 A CA -0.825 51.356 52.037 0.239 0.000 0.671 13 A CB 1.124 20.239 19.000 0.192 0.000 1.277 13 A HN 0.661 nan 8.150 nan 0.000 0.417 14 S N -0.563 115.268 115.700 0.218 0.000 2.600 14 S HA 0.641 5.112 4.470 0.002 0.000 0.300 14 S C -0.203 174.511 174.600 0.190 0.000 1.087 14 S CA -0.711 57.626 58.200 0.229 0.000 0.965 14 S CB 1.618 64.882 63.200 0.107 0.000 1.089 14 S HN 0.950 nan 8.310 nan 0.000 0.496 15 V N 1.972 122.017 119.914 0.218 0.000 2.694 15 V HA 0.342 4.463 4.120 0.002 0.000 0.306 15 V C 1.547 177.657 176.094 0.027 0.000 1.054 15 V CA 1.839 64.197 62.300 0.097 0.000 1.161 15 V CB 0.026 31.919 31.823 0.117 0.000 0.916 15 V HN 1.386 nan 8.190 nan 0.000 0.490 16 G N 3.511 112.296 108.800 -0.025 0.000 2.199 16 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 16 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 16 G C -0.008 174.865 174.900 -0.046 0.000 0.982 16 G CA 0.178 45.257 45.100 -0.036 0.000 0.632 16 G HN 0.696 nan 8.290 nan 0.000 0.529 17 D N -0.057 120.318 120.400 -0.041 0.000 2.360 17 D HA 0.497 5.138 4.640 0.002 0.000 0.242 17 D C 0.757 177.006 176.300 -0.086 0.000 1.184 17 D CA -0.100 53.873 54.000 -0.044 0.000 0.930 17 D CB 0.500 41.290 40.800 -0.015 0.000 1.161 17 D HN 0.325 nan 8.370 nan 0.000 0.447 18 R N 1.848 122.300 120.500 -0.080 0.000 2.387 18 R HA 0.485 4.826 4.340 0.002 0.000 0.314 18 R C -0.861 175.376 176.300 -0.104 0.000 0.958 18 R CA -0.526 55.510 56.100 -0.107 0.000 0.846 18 R CB 0.377 30.622 30.300 -0.090 0.000 1.147 18 R HN 0.638 nan 8.270 nan 0.000 0.447 19 I N 0.036 120.520 120.570 -0.143 0.000 2.785 19 I HA 0.581 4.752 4.170 0.002 0.000 0.302 19 I C -1.209 174.805 176.117 -0.171 0.000 1.069 19 I CA -0.597 60.620 61.300 -0.137 0.000 1.045 19 I CB 2.896 40.812 38.000 -0.140 0.000 1.236 19 I HN 0.365 nan 8.210 nan 0.000 0.429 20 T N 6.204 120.671 114.554 -0.146 0.000 2.879 20 T HA 0.605 4.956 4.350 0.002 0.000 0.290 20 T C -0.553 174.059 174.700 -0.148 0.000 0.993 20 T CA -0.289 61.715 62.100 -0.159 0.000 0.975 20 T CB 1.195 70.000 68.868 -0.105 0.000 0.981 20 T HN 0.423 nan 8.240 nan 0.000 0.439 21 I N 2.441 122.878 120.570 -0.222 0.000 2.474 21 I HA 0.479 4.650 4.170 0.002 0.000 0.294 21 I C 0.181 176.269 176.117 -0.048 0.000 1.005 21 I CA -0.708 60.501 61.300 -0.151 0.000 1.113 21 I CB 2.306 40.160 38.000 -0.244 0.000 1.289 21 I HN 0.445 nan 8.210 nan 0.000 0.436 22 T N 3.958 118.596 114.554 0.140 0.000 2.885 22 T HA 0.380 4.731 4.350 0.002 0.000 0.285 22 T C -1.179 173.768 174.700 0.412 0.000 1.019 22 T CA -0.405 61.850 62.100 0.258 0.000 1.010 22 T CB 1.643 70.600 68.868 0.150 0.000 1.022 22 T HN 0.626 nan 8.240 nan 0.000 0.466 23 c N 3.827 122.711 118.600 0.473 0.000 2.446 23 c HA 0.663 5.234 4.570 0.002 0.000 0.329 23 c C -0.610 173.672 174.090 0.320 0.000 1.166 23 c CA -0.687 55.838 56.329 0.325 0.000 1.341 23 c CB 0.002 42.577 42.510 0.108 0.000 1.970 23 c HN 0.922 nan 8.230 nan 0.000 0.452 24 R N 3.530 124.160 120.500 0.216 0.000 2.637 24 R HA 0.766 5.107 4.340 0.002 0.000 0.291 24 R C -0.469 175.931 176.300 0.168 0.000 0.963 24 R CA -0.307 55.914 56.100 0.203 0.000 0.901 24 R CB 1.921 32.297 30.300 0.127 0.000 1.160 24 R HN 0.801 nan 8.270 nan 0.000 0.457 25 A N 0.824 123.763 122.820 0.197 0.000 2.312 25 A HA 0.284 4.605 4.320 0.002 0.000 0.326 25 A C 1.017 178.665 177.584 0.107 0.000 1.172 25 A CA -0.605 51.520 52.037 0.146 0.000 0.821 25 A CB 1.180 20.294 19.000 0.190 0.000 1.166 25 A HN 0.883 nan 8.150 nan 0.000 0.493 26 S N 0.921 116.666 115.700 0.075 0.000 2.419 26 S HA -0.065 4.406 4.470 0.002 0.000 0.233 26 S C 0.659 175.286 174.600 0.045 0.000 1.016 26 S CA 1.256 59.485 58.200 0.048 0.000 0.974 26 S CB -0.450 62.765 63.200 0.024 0.000 0.786 26 S HN 0.958 nan 8.310 nan 0.000 0.492 27 Q N -0.677 119.165 119.800 0.070 0.000 2.511 27 Q HA 0.624 4.965 4.340 0.002 0.000 0.289 27 Q C -0.281 175.818 176.000 0.165 0.000 1.021 27 Q CA -1.027 54.829 55.803 0.088 0.000 0.785 27 Q CB 0.888 29.651 28.738 0.042 0.000 1.472 27 Q HN 0.133 nan 8.270 nan 0.000 0.411 28 G N 0.190 109.081 108.800 0.152 0.000 2.305 28 G HA2 0.307 4.268 3.960 0.002 0.000 0.243 28 G HA3 0.307 4.268 3.960 0.002 0.000 0.243 28 G C 0.495 175.462 174.900 0.111 0.000 1.288 28 G CA 0.108 45.277 45.100 0.116 0.000 0.901 28 G HN 0.856 nan 8.290 nan 0.000 0.516 29 V N 0.746 120.674 119.914 0.024 0.000 3.006 29 V HA 0.337 4.458 4.120 0.002 0.000 0.357 29 V C 1.242 177.071 176.094 -0.441 0.000 1.377 29 V CA 0.689 62.854 62.300 -0.225 0.000 1.198 29 V CB -1.372 30.445 31.823 -0.009 0.000 1.216 29 V HN 1.552 nan 8.190 nan 0.000 0.520 30 T N -0.285 114.045 114.554 -0.374 0.000 13.920 30 T HA -0.415 3.936 4.350 0.002 0.000 0.417 30 T C 1.237 175.953 174.700 0.025 0.000 1.442 30 T CA 2.787 64.765 62.100 -0.204 0.000 2.330 30 T CB -2.244 66.453 68.868 -0.285 0.000 2.759 30 T HN 1.972 nan 8.240 nan 0.000 0.364 31 S N 1.199 116.904 115.700 0.009 0.000 2.554 31 S HA 0.651 5.122 4.470 0.002 0.000 0.226 31 S C 0.969 175.564 174.600 -0.008 0.000 0.980 31 S CA 0.351 58.604 58.200 0.089 0.000 0.939 31 S CB 0.199 63.430 63.200 0.052 0.000 0.832 31 S HN 1.534 nan 8.310 nan 0.000 0.486 32 A N 2.626 125.398 122.820 -0.079 0.000 3.037 32 A HA 0.585 4.906 4.320 0.002 0.000 0.272 32 A C -0.174 177.244 177.584 -0.278 0.000 1.723 32 A CA -0.272 51.685 52.037 -0.134 0.000 1.413 32 A CB -0.495 18.457 19.000 -0.081 0.000 1.112 32 A HN 0.586 nan 8.150 nan 0.000 0.606 33 L N 1.319 122.344 121.223 -0.329 0.000 2.470 33 L HA 0.775 5.116 4.340 0.002 0.000 0.268 33 L C -0.538 176.081 176.870 -0.418 0.000 0.964 33 L CA -0.057 54.457 54.840 -0.544 0.000 0.839 33 L CB 1.690 43.131 42.059 -1.029 0.000 1.276 33 L HN 0.479 nan 8.230 nan 0.000 0.403 34 A N 4.087 126.629 122.820 -0.464 0.000 2.380 34 A HA 0.842 5.163 4.320 0.002 0.000 0.315 34 A C -2.046 175.176 177.584 -0.603 0.000 1.101 34 A CA -0.492 51.290 52.037 -0.426 0.000 0.771 34 A CB 1.114 19.886 19.000 -0.380 0.000 1.287 34 A HN 0.719 nan 8.150 nan 0.000 0.436 35 W N 0.029 121.099 121.300 -0.383 0.000 2.702 35 W HA 0.671 5.330 4.660 -0.001 0.000 0.331 35 W C -1.255 175.032 176.519 -0.386 0.000 1.049 35 W CA 0.009 57.234 57.345 -0.200 0.000 1.230 35 W CB 1.626 31.061 29.460 -0.040 0.000 1.408 35 W HN 0.618 nan 8.180 nan 0.000 0.492 36 Y N 1.227 121.790 120.300 0.439 0.000 2.545 36 Y HA 0.549 5.098 4.550 -0.002 0.000 0.348 36 Y C 0.022 176.067 175.900 0.242 0.000 1.002 36 Y CA -1.659 56.610 58.100 0.280 0.000 1.039 36 Y CB 1.783 40.393 38.460 0.251 0.000 1.271 36 Y HN 0.218 nan 8.280 nan 0.000 0.467 37 R N 2.350 122.962 120.500 0.186 0.000 2.393 37 R HA 0.402 4.743 4.340 0.002 0.000 0.310 37 R C -1.399 174.870 176.300 -0.052 0.000 0.968 37 R CA -0.590 55.411 56.100 -0.164 0.000 0.867 37 R CB 1.672 31.819 30.300 -0.255 0.000 1.124 37 R HN 0.958 nan 8.270 nan 0.000 0.450 38 Q N 4.173 123.919 119.800 -0.090 0.000 2.309 38 Q HA 0.296 4.637 4.340 0.002 0.000 0.270 38 Q C -1.244 174.745 176.000 -0.019 0.000 1.023 38 Q CA -0.693 55.114 55.803 0.006 0.000 0.758 38 Q CB 1.527 30.334 28.738 0.115 0.000 1.247 38 Q HN 0.496 nan 8.270 nan 0.000 0.455 39 K N 3.768 124.166 120.400 -0.003 0.000 2.118 39 K HA 0.448 4.769 4.320 0.002 0.000 0.264 39 K C -2.456 174.164 176.600 0.033 0.000 1.000 39 K CA -1.873 54.426 56.287 0.020 0.000 0.929 39 K CB 0.619 33.137 32.500 0.029 0.000 1.021 39 K HN 0.428 nan 8.250 nan 0.000 0.463 40 P HA -0.028 nan 4.420 nan 0.000 0.264 40 P C 0.493 177.811 177.300 0.030 0.000 1.193 40 P CA 0.715 63.841 63.100 0.044 0.000 0.763 40 P CB 0.510 32.241 31.700 0.053 0.000 0.810 41 G N 1.631 110.444 108.800 0.022 0.000 2.184 41 G HA2 -0.223 3.738 3.960 0.002 0.000 0.264 41 G HA3 -0.223 3.738 3.960 0.002 0.000 0.264 41 G C 0.244 175.146 174.900 0.005 0.000 0.975 41 G CA 0.264 45.371 45.100 0.012 0.000 0.642 41 G HN 0.608 nan 8.290 nan 0.000 0.536 42 S N 1.331 117.034 115.700 0.005 0.000 2.638 42 S HA 0.779 5.250 4.470 0.002 0.000 0.302 42 S C -2.351 172.240 174.600 -0.014 0.000 1.096 42 S CA -1.010 57.189 58.200 -0.001 0.000 0.953 42 S CB 2.843 66.047 63.200 0.008 0.000 1.107 42 S HN 0.290 nan 8.310 nan 0.000 0.503 43 P HA 0.318 nan 4.420 nan 0.000 0.272 43 P C -2.820 174.462 177.300 -0.030 0.000 1.230 43 P CA -1.392 61.681 63.100 -0.044 0.000 0.788 43 P CB -1.024 30.654 31.700 -0.037 0.000 0.949 44 P HA 0.054 nan 4.420 nan 0.000 0.266 44 P C -0.384 176.961 177.300 0.075 0.000 1.193 44 P CA 0.459 63.555 63.100 -0.007 0.000 0.770 44 P CB 0.301 31.903 31.700 -0.164 0.000 0.836 45 Q N 2.066 121.957 119.800 0.152 0.000 2.340 45 Q HA 0.422 4.763 4.340 0.002 0.000 0.268 45 Q C -1.227 174.921 176.000 0.247 0.000 1.031 45 Q CA -1.124 54.772 55.803 0.155 0.000 0.804 45 Q CB 1.245 30.018 28.738 0.059 0.000 1.286 45 Q HN 0.271 nan 8.270 nan 0.000 0.448 46 L N 4.774 126.139 121.223 0.237 0.000 2.410 46 L HA 0.110 4.451 4.340 0.002 0.000 0.273 46 L C -0.365 176.491 176.870 -0.023 0.000 1.152 46 L CA 0.726 55.621 54.840 0.092 0.000 0.855 46 L CB 0.456 42.569 42.059 0.090 0.000 1.129 46 L HN 0.928 nan 8.230 nan 0.000 0.463 47 L N 5.100 126.270 121.223 -0.090 0.000 2.347 47 L HA 0.299 4.640 4.340 0.002 0.000 0.196 47 L C -0.101 176.757 176.870 -0.020 0.000 1.072 47 L CA 0.063 54.825 54.840 -0.130 0.000 0.817 47 L CB 0.047 41.982 42.059 -0.207 0.000 1.029 47 L HN 0.436 nan 8.230 nan 0.000 0.478 48 I N -0.316 120.267 120.570 0.022 0.000 2.582 48 I HA 0.282 4.453 4.170 0.002 0.000 0.292 48 I C -0.954 175.190 176.117 0.045 0.000 1.066 48 I CA -0.800 60.531 61.300 0.052 0.000 1.053 48 I CB 1.600 39.699 38.000 0.164 0.000 1.241 48 I HN 0.035 nan 8.210 nan 0.000 0.421 49 Y N 1.303 121.583 120.300 -0.034 0.000 2.562 49 Y HA 0.619 5.174 4.550 0.008 0.000 0.343 49 Y C 0.337 176.214 175.900 -0.037 0.000 1.025 49 Y CA -1.314 56.742 58.100 -0.072 0.000 1.082 49 Y CB 0.823 39.244 38.460 -0.065 0.000 1.264 49 Y HN 0.662 nan 8.280 nan 0.000 0.478 50 D N 1.250 121.682 120.400 0.054 0.000 2.708 50 D HA -0.263 4.378 4.640 0.002 0.000 0.236 50 D C 0.971 177.241 176.300 -0.050 0.000 1.146 50 D CA 1.870 55.865 54.000 -0.008 0.000 0.662 50 D CB -1.115 39.710 40.800 0.041 0.000 1.059 50 D HN 1.622 nan 8.370 nan 0.000 0.428 51 A N -1.329 121.476 122.820 -0.026 0.000 2.617 51 A HA -0.358 3.963 4.320 0.002 0.000 0.236 51 A C 1.778 179.436 177.584 0.123 0.000 0.551 51 A CA 2.861 54.963 52.037 0.109 0.000 1.144 51 A CB -2.086 17.046 19.000 0.221 0.000 1.384 51 A HN 1.559 nan 8.150 nan 0.000 0.694 52 S N -1.841 113.851 115.700 -0.013 0.000 2.744 52 S HA 0.515 4.986 4.470 0.002 0.000 0.265 52 S C 0.297 174.808 174.600 -0.147 0.000 1.065 52 S CA 1.049 59.229 58.200 -0.034 0.000 1.191 52 S CB 0.130 63.322 63.200 -0.014 0.000 1.150 52 S HN 1.127 nan 8.310 nan 0.000 0.646 53 S N 2.756 118.244 115.700 -0.353 0.000 2.499 53 S HA 0.519 4.990 4.470 0.002 0.000 0.275 53 S C -0.538 173.787 174.600 -0.458 0.000 1.257 53 S CA -0.491 57.370 58.200 -0.566 0.000 1.050 53 S CB 1.027 63.490 63.200 -1.228 0.000 0.937 53 S HN 0.519 nan 8.310 nan 0.000 0.490 54 L N 3.967 125.079 121.223 -0.184 0.000 2.315 54 L HA 0.346 4.687 4.340 0.002 0.000 0.283 54 L C 0.233 177.167 176.870 0.106 0.000 1.089 54 L CA -0.266 54.561 54.840 -0.021 0.000 0.833 54 L CB 0.282 42.355 42.059 0.024 0.000 1.170 54 L HN 0.604 nan 8.230 nan 0.000 0.442 55 E N 3.331 123.638 120.200 0.179 0.000 2.415 55 E HA 0.029 4.380 4.350 0.002 0.000 0.263 55 E C -0.095 176.589 176.600 0.140 0.000 0.995 55 E CA 0.410 56.959 56.400 0.249 0.000 0.915 55 E CB 0.623 30.433 29.700 0.183 0.000 0.951 55 E HN 0.658 nan 8.360 nan 0.000 0.449 56 S N 3.487 119.264 115.700 0.127 0.000 2.575 56 S HA 0.283 4.754 4.470 0.002 0.000 0.295 56 S C 1.099 175.735 174.600 0.061 0.000 1.267 56 S CA 1.054 59.302 58.200 0.080 0.000 1.074 56 S CB -0.525 62.709 63.200 0.058 0.000 0.829 56 S HN 1.077 nan 8.310 nan 0.000 0.497 57 G N 2.909 111.744 108.800 0.058 0.000 2.175 57 G HA2 -0.216 3.745 3.960 0.002 0.000 0.244 57 G HA3 -0.216 3.745 3.960 0.002 0.000 0.244 57 G C 0.024 174.961 174.900 0.061 0.000 0.982 57 G CA 0.006 45.138 45.100 0.052 0.000 0.641 57 G HN 1.025 nan 8.290 nan 0.000 0.527 58 V N 2.480 122.436 119.914 0.070 0.000 2.432 58 V HA 0.463 4.584 4.120 0.002 0.000 0.275 58 V C -1.312 174.874 176.094 0.154 0.000 1.043 58 V CA -1.487 60.862 62.300 0.082 0.000 0.925 58 V CB 1.312 33.155 31.823 0.035 0.000 0.985 58 V HN 0.142 nan 8.190 nan 0.000 0.466 59 P HA 0.042 nan 4.420 nan 0.000 0.266 59 P C 0.833 178.261 177.300 0.213 0.000 1.193 59 P CA 0.116 63.342 63.100 0.211 0.000 0.770 59 P CB 0.430 32.276 31.700 0.243 0.000 0.836 60 S N 2.514 118.269 115.700 0.093 0.000 2.507 60 S HA -0.162 4.309 4.470 0.002 0.000 0.235 60 S C 1.510 176.106 174.600 -0.006 0.000 0.988 60 S CA 0.437 58.668 58.200 0.052 0.000 0.944 60 S CB -0.678 62.534 63.200 0.020 0.000 0.762 60 S HN 0.571 nan 8.310 nan 0.000 0.526 61 R N 0.588 121.033 120.500 -0.091 0.000 2.193 61 R HA 0.043 4.384 4.340 0.002 0.000 0.229 61 R C -0.281 175.818 176.300 -0.335 0.000 1.110 61 R CA 0.545 56.489 56.100 -0.260 0.000 0.988 61 R CB -0.639 29.422 30.300 -0.397 0.000 0.871 61 R HN 0.396 nan 8.270 nan 0.000 0.458 62 F N 1.948 121.866 119.950 -0.053 0.000 2.396 62 F HA 0.282 4.813 4.527 0.006 0.000 0.343 62 F C 0.664 176.415 175.800 -0.083 0.000 1.104 62 F CA -0.151 57.803 58.000 -0.076 0.000 1.161 62 F CB 1.554 40.531 39.000 -0.039 0.000 1.146 62 F HN 0.125 nan 8.300 nan 0.000 0.522 63 S N 1.404 117.135 115.700 0.052 0.000 2.596 63 S HA 0.932 5.403 4.470 0.002 0.000 0.270 63 S C -0.840 173.723 174.600 -0.061 0.000 1.155 63 S CA -0.652 57.545 58.200 -0.005 0.000 0.827 63 S CB 1.769 64.949 63.200 -0.033 0.000 1.130 63 S HN 1.003 nan 8.310 nan 0.000 0.467 64 G N -0.231 108.551 108.800 -0.030 0.000 2.660 64 G HA2 0.742 4.703 3.960 0.002 0.000 0.294 64 G HA3 0.742 4.703 3.960 0.002 0.000 0.294 64 G C -1.116 173.816 174.900 0.053 0.000 1.369 64 G CA -0.283 44.817 45.100 0.000 0.000 0.912 64 G HN 1.402 nan 8.290 nan 0.000 0.479 65 S N -0.860 114.906 115.700 0.110 0.000 2.607 65 S HA 0.930 5.401 4.470 0.002 0.000 0.273 65 S C -0.140 174.538 174.600 0.129 0.000 1.148 65 S CA 0.859 59.108 58.200 0.083 0.000 0.833 65 S CB 1.523 64.733 63.200 0.016 0.000 1.130 65 S HN 2.762 nan 8.310 nan 0.000 0.470 66 G N 0.819 109.630 108.800 0.018 0.000 2.497 66 G HA2 0.387 4.348 3.960 0.002 0.000 0.686 66 G HA3 0.387 4.348 3.960 0.002 0.000 0.686 66 G C -0.640 174.134 174.900 -0.210 0.000 1.288 66 G CA -0.058 44.937 45.100 -0.175 0.000 0.899 66 G HN 1.688 nan 8.290 nan 0.000 0.608 67 S N -0.743 114.680 115.700 -0.462 0.000 2.543 67 S HA 0.847 5.318 4.470 0.002 0.000 0.274 67 S C 0.904 175.287 174.600 -0.361 0.000 1.149 67 S CA 1.399 59.449 58.200 -0.251 0.000 0.866 67 S CB 1.014 64.164 63.200 -0.084 0.000 1.111 67 S HN 3.015 nan 8.310 nan 0.000 0.457 68 G N 2.694 111.418 108.800 -0.126 0.000 3.594 68 G HA2 -0.308 3.653 3.960 0.002 0.000 0.285 68 G HA3 -0.308 3.653 3.960 0.002 0.000 0.285 68 G C 0.875 175.771 174.900 -0.006 0.000 1.551 68 G CA 1.256 46.308 45.100 -0.080 0.000 1.061 68 G HN 1.956 nan 8.290 nan 0.000 0.624 69 T N -1.766 112.689 114.554 -0.165 0.000 2.975 69 T HA 0.494 4.845 4.350 0.002 0.000 0.261 69 T C 0.341 174.997 174.700 -0.074 0.000 0.984 69 T CA 1.039 63.150 62.100 0.018 0.000 0.911 69 T CB 0.857 69.741 68.868 0.027 0.000 1.127 69 T HN 0.554 nan 8.240 nan 0.000 0.514 70 E N 0.993 120.910 120.200 -0.471 0.000 2.191 70 E HA 0.586 4.937 4.350 0.002 0.000 0.263 70 E C -1.692 174.557 176.600 -0.585 0.000 0.881 70 E CA -0.540 55.684 56.400 -0.293 0.000 0.757 70 E CB 1.826 31.427 29.700 -0.164 0.000 1.147 70 E HN 0.339 nan 8.360 nan 0.000 0.414 71 F N 0.293 120.319 119.950 0.126 0.000 2.588 71 F HA 0.419 4.948 4.527 0.004 0.000 0.310 71 F C 0.234 176.224 175.800 0.316 0.000 1.082 71 F CA -0.766 57.363 58.000 0.215 0.000 0.929 71 F CB 2.267 41.410 39.000 0.237 0.000 1.254 71 F HN 0.165 nan 8.300 nan 0.000 0.455 72 T N 0.415 115.219 114.554 0.417 0.000 2.912 72 T HA 0.706 5.057 4.350 0.002 0.000 0.299 72 T C -1.549 173.057 174.700 -0.158 0.000 1.052 72 T CA -0.738 61.450 62.100 0.146 0.000 0.996 72 T CB 1.883 70.766 68.868 0.025 0.000 1.070 72 T HN 0.585 nan 8.240 nan 0.000 0.465 73 L N 1.794 122.597 121.223 -0.699 0.000 2.325 73 L HA 0.826 5.167 4.340 0.002 0.000 0.278 73 L C -0.591 175.981 176.870 -0.497 0.000 1.023 73 L CA 0.137 54.415 54.840 -0.938 0.000 0.811 73 L CB 1.975 42.998 42.059 -1.725 0.000 1.249 73 L HN 0.963 nan 8.230 nan 0.000 0.431 74 T N 5.981 120.336 114.554 -0.332 0.000 2.879 74 T HA 0.574 4.925 4.350 0.002 0.000 0.290 74 T C -0.470 174.087 174.700 -0.238 0.000 0.993 74 T CA -0.159 61.794 62.100 -0.245 0.000 0.975 74 T CB 0.922 69.687 68.868 -0.172 0.000 0.981 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 3.041 123.440 120.570 -0.285 0.000 2.328 75 I HA 0.209 4.380 4.170 0.002 0.000 0.287 75 I C 1.661 177.600 176.117 -0.297 0.000 1.012 75 I CA -0.573 60.494 61.300 -0.387 0.000 1.195 75 I CB 1.711 39.445 38.000 -0.443 0.000 1.350 75 I HN 0.773 nan 8.210 nan 0.000 0.464 76 S N 3.298 118.832 115.700 -0.276 0.000 2.368 76 S HA -0.047 4.424 4.470 0.002 0.000 0.224 76 S C 0.868 175.364 174.600 -0.173 0.000 1.029 76 S CA 0.854 58.940 58.200 -0.189 0.000 0.988 76 S CB -0.078 63.029 63.200 -0.155 0.000 0.838 76 S HN 0.636 nan 8.310 nan 0.000 0.462 77 T N 2.159 116.588 114.554 -0.207 0.000 3.008 77 T HA 0.475 4.826 4.350 0.002 0.000 0.328 77 T C -0.932 173.646 174.700 -0.204 0.000 1.020 77 T CA -0.565 61.435 62.100 -0.166 0.000 1.043 77 T CB 1.290 70.084 68.868 -0.124 0.000 1.010 77 T HN 0.218 nan 8.240 nan 0.000 0.466 78 L N 4.352 125.457 121.223 -0.198 0.000 2.559 78 L HA 0.234 4.575 4.340 0.002 0.000 0.274 78 L C 0.610 177.359 176.870 -0.202 0.000 1.205 78 L CA 0.664 55.359 54.840 -0.242 0.000 0.907 78 L CB 0.207 42.104 42.059 -0.270 0.000 1.153 78 L HN 0.377 nan 8.230 nan 0.000 0.490 79 R N 4.986 125.364 120.500 -0.203 0.000 2.758 79 R HA 0.378 4.719 4.340 0.002 0.000 0.265 79 R C -1.741 174.480 176.300 -0.131 0.000 1.016 79 R CA -2.110 53.923 56.100 -0.110 0.000 1.040 79 R CB 0.219 30.488 30.300 -0.052 0.000 1.152 79 R HN 0.304 nan 8.270 nan 0.000 0.503 80 P HA -0.212 nan 4.420 nan 0.000 0.216 80 P C 0.721 178.118 177.300 0.161 0.000 1.153 80 P CA 1.507 64.719 63.100 0.187 0.000 0.858 80 P CB 0.137 31.940 31.700 0.172 0.000 0.789 81 E N -0.856 119.398 120.200 0.090 0.000 2.463 81 E HA -0.159 4.192 4.350 0.002 0.000 0.201 81 E C 0.704 177.364 176.600 0.100 0.000 1.045 81 E CA 0.852 57.316 56.400 0.106 0.000 0.872 81 E CB -0.774 28.986 29.700 0.100 0.000 0.797 81 E HN 0.231 nan 8.360 nan 0.000 0.538 82 D N 0.245 120.643 120.400 -0.003 0.000 2.350 82 D HA 0.051 4.692 4.640 0.002 0.000 0.213 82 D C -0.480 175.821 176.300 0.003 0.000 1.031 82 D CA 0.134 54.156 54.000 0.037 0.000 0.861 82 D CB -0.044 40.718 40.800 -0.063 0.000 0.926 82 D HN 0.194 nan 8.370 nan 0.000 0.520 83 F N 1.304 121.354 119.950 0.166 0.000 2.466 83 F HA 0.439 4.967 4.527 0.001 0.000 0.363 83 F C 0.913 176.781 175.800 0.113 0.000 1.109 83 F CA -0.268 57.822 58.000 0.150 0.000 1.161 83 F CB 0.604 39.666 39.000 0.104 0.000 1.117 83 F HN -0.167 nan 8.300 nan 0.000 0.539 84 A N 1.935 124.911 122.820 0.259 0.000 2.456 84 A HA 0.676 4.997 4.320 0.002 0.000 0.294 84 A C -1.018 176.577 177.584 0.018 0.000 1.057 84 A CA -0.935 51.138 52.037 0.059 0.000 0.623 84 A CB 0.677 19.605 19.000 -0.121 0.000 1.338 84 A HN 0.342 nan 8.150 nan 0.000 0.464 85 T N 0.715 115.207 114.554 -0.103 0.000 2.855 85 T HA 0.680 5.031 4.350 0.002 0.000 0.281 85 T C -1.419 173.115 174.700 -0.277 0.000 1.007 85 T CA 0.162 62.211 62.100 -0.086 0.000 1.009 85 T CB 0.590 69.431 68.868 -0.046 0.000 0.983 85 T HN 0.382 nan 8.240 nan 0.000 0.455 86 Y N 1.047 121.307 120.300 -0.067 0.000 2.429 86 Y HA 0.619 5.171 4.550 0.003 0.000 0.342 86 Y C -0.641 175.232 175.900 -0.046 0.000 1.004 86 Y CA -1.047 57.105 58.100 0.087 0.000 1.075 86 Y CB 1.345 39.914 38.460 0.181 0.000 1.214 86 Y HN 0.577 nan 8.280 nan 0.000 0.455 87 Y N 0.815 121.425 120.300 0.516 0.000 2.512 87 Y HA 0.587 5.139 4.550 0.003 0.000 0.348 87 Y C -0.079 176.064 175.900 0.406 0.000 0.990 87 Y CA -1.411 56.950 58.100 0.435 0.000 1.033 87 Y CB 1.559 40.236 38.460 0.361 0.000 1.259 87 Y HN 0.768 nan 8.280 nan 0.000 0.461 88 c N 0.858 119.574 118.600 0.194 0.000 2.399 88 c HA 0.843 5.414 4.570 0.002 0.000 0.348 88 c C -0.638 173.388 174.090 -0.107 0.000 1.183 88 c CA -0.711 55.390 56.329 -0.381 0.000 2.023 88 c CB 1.334 43.214 42.510 -1.050 0.000 2.361 88 c HN 0.899 nan 8.230 nan 0.000 0.521 89 Q N 1.092 120.707 119.800 -0.309 0.000 2.315 89 Q HA 0.482 4.823 4.340 0.002 0.000 0.273 89 Q C -1.456 174.276 176.000 -0.446 0.000 1.053 89 Q CA -0.117 55.415 55.803 -0.452 0.000 0.817 89 Q CB 2.107 30.452 28.738 -0.655 0.000 1.326 89 Q HN 0.932 nan 8.270 nan 0.000 0.423 90 Q N 2.478 122.051 119.800 -0.378 0.000 2.241 90 Q HA 0.478 4.819 4.340 0.002 0.000 0.254 90 Q C -1.043 174.762 176.000 -0.325 0.000 0.917 90 Q CA -0.300 55.312 55.803 -0.317 0.000 0.919 90 Q CB 1.371 30.003 28.738 -0.176 0.000 1.237 90 Q HN 0.664 nan 8.270 nan 0.000 0.434 91 L N 1.534 122.526 121.223 -0.385 0.000 3.168 91 L HA 0.284 4.625 4.340 0.002 0.000 0.277 91 L C 0.753 177.387 176.870 -0.395 0.000 1.245 91 L CA 0.023 54.468 54.840 -0.658 0.000 1.035 91 L CB -0.171 41.427 42.059 -0.768 0.000 1.399 91 L HN 0.918 nan 8.230 nan 0.000 0.580 92 H N -0.087 118.776 119.070 -0.345 0.000 2.448 92 H HA 0.216 4.772 4.556 0.001 0.000 0.292 92 H C -0.036 174.942 175.328 -0.584 0.000 1.035 92 H CA 1.002 56.780 56.048 -0.450 0.000 1.349 92 H CB 0.341 29.807 29.762 -0.494 0.000 1.425 92 H HN 0.115 nan 8.280 nan 0.000 0.539 93 F N -1.031 118.877 119.950 -0.069 0.000 2.561 93 F HA 0.320 4.848 4.527 0.001 0.000 0.321 93 F C -0.832 174.935 175.800 -0.055 0.000 1.065 93 F CA -1.239 56.706 58.000 -0.093 0.000 0.934 93 F CB 1.092 40.108 39.000 0.026 0.000 1.215 93 F HN -0.146 nan 8.300 nan 0.000 0.471 94 Y N 2.065 122.511 120.300 0.244 0.000 2.299 94 Y HA 0.386 4.936 4.550 -0.001 0.000 0.326 94 Y C -1.675 174.272 175.900 0.077 0.000 1.164 94 Y CA -2.349 55.795 58.100 0.073 0.000 1.234 94 Y CB -0.088 38.356 38.460 -0.026 0.000 1.219 94 Y HN 0.283 nan 8.280 nan 0.000 0.497 95 P HA 0.162 nan 4.420 nan 0.000 0.276 95 P C -0.895 176.518 177.300 0.190 0.000 1.244 95 P CA -0.375 62.825 63.100 0.166 0.000 0.801 95 P CB 0.791 32.547 31.700 0.094 0.000 1.006 96 H N -0.148 118.994 119.070 0.119 0.000 2.771 96 H HA 0.319 4.875 4.556 -0.001 0.000 0.364 96 H C 0.520 175.820 175.328 -0.048 0.000 1.133 96 H CA -0.129 55.902 56.048 -0.027 0.000 1.423 96 H CB 0.505 30.216 29.762 -0.085 0.000 1.425 96 H HN 0.490 nan 8.280 nan 0.000 0.606 97 T N 0.118 114.659 114.554 -0.022 0.000 2.912 97 T HA 0.457 4.808 4.350 0.002 0.000 0.299 97 T C -0.849 173.753 174.700 -0.163 0.000 1.052 97 T CA -0.928 61.170 62.100 -0.003 0.000 0.996 97 T CB 1.016 69.918 68.868 0.056 0.000 1.070 97 T HN 0.235 nan 8.240 nan 0.000 0.465 98 F N 1.086 121.055 119.950 0.030 0.000 2.399 98 F HA 0.685 5.210 4.527 -0.003 0.000 0.328 98 F C 1.432 177.278 175.800 0.076 0.000 1.084 98 F CA -0.246 57.776 58.000 0.036 0.000 1.053 98 F CB 1.242 40.232 39.000 -0.016 0.000 1.209 98 F HN 1.002 nan 8.300 nan 0.000 0.502 99 G N 0.204 109.176 108.800 0.287 0.000 2.653 99 G HA2 0.369 4.330 3.960 0.002 0.000 0.265 99 G HA3 0.369 4.330 3.960 0.002 0.000 0.265 99 G C 0.964 176.065 174.900 0.334 0.000 1.237 99 G CA -0.247 44.993 45.100 0.233 0.000 0.946 99 G HN 0.906 nan 8.290 nan 0.000 0.522 100 G N -1.698 107.244 108.800 0.236 0.000 2.712 100 G HA2 0.490 4.451 3.960 0.002 0.000 0.212 100 G HA3 0.490 4.451 3.960 0.002 0.000 0.212 100 G C 0.898 175.917 174.900 0.198 0.000 1.142 100 G CA 0.931 46.166 45.100 0.226 0.000 0.789 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.840 106.997 108.800 0.062 0.000 2.650 101 G HA2 0.198 4.159 3.960 0.002 0.000 0.686 101 G HA3 0.198 4.159 3.960 0.002 0.000 0.686 101 G C -0.705 174.120 174.900 -0.126 0.000 1.205 101 G CA -0.376 44.494 45.100 -0.383 0.000 0.781 101 G HN 0.553 nan 8.290 nan 0.000 0.648 102 T N 1.386 115.875 114.554 -0.109 0.000 2.906 102 T HA 0.525 4.876 4.350 0.002 0.000 0.302 102 T C 0.430 175.190 174.700 0.100 0.000 1.002 102 T CA -0.598 61.534 62.100 0.054 0.000 0.988 102 T CB 1.153 70.100 68.868 0.131 0.000 0.972 102 T HN 0.781 nan 8.240 nan 0.000 0.447 103 R N 2.996 123.547 120.500 0.086 0.000 2.340 103 R HA 0.550 4.891 4.340 0.002 0.000 0.300 103 R C -1.202 175.213 176.300 0.193 0.000 1.069 103 R CA -0.244 55.934 56.100 0.130 0.000 0.984 103 R CB 0.451 30.808 30.300 0.095 0.000 1.003 103 R HN 0.374 nan 8.270 nan 0.000 0.459 104 V N 5.760 125.837 119.914 0.272 0.000 2.409 104 V HA 0.196 4.317 4.120 0.002 0.000 0.290 104 V C -0.722 175.634 176.094 0.437 0.000 1.017 104 V CA -0.761 61.733 62.300 0.322 0.000 0.841 104 V CB 1.220 33.248 31.823 0.342 0.000 1.003 104 V HN 0.975 nan 8.190 nan 0.000 0.426 105 D N 3.696 124.336 120.400 0.400 0.000 2.525 105 D HA 0.480 5.121 4.640 0.002 0.000 0.249 105 D C -0.320 176.083 176.300 0.172 0.000 1.072 105 D CA -0.870 53.328 54.000 0.330 0.000 1.067 105 D CB 1.802 42.812 40.800 0.351 0.000 1.282 105 D HN 0.169 nan 8.370 nan 0.000 0.587 106 V N 0.882 120.633 119.914 -0.271 0.000 2.405 106 V HA 0.162 4.283 4.120 0.002 0.000 0.264 106 V C 1.094 177.072 176.094 -0.194 0.000 1.048 106 V CA -0.503 61.512 62.300 -0.474 0.000 0.966 106 V CB -0.195 31.212 31.823 -0.693 0.000 1.015 106 V HN 0.482 nan 8.190 nan 0.000 0.477 107 R N 5.671 126.147 120.500 -0.039 0.000 2.679 107 R HA 0.349 4.690 4.340 0.002 0.000 0.268 107 R C 0.246 176.358 176.300 -0.313 0.000 1.044 107 R CA 0.033 56.096 56.100 -0.062 0.000 1.105 107 R CB 0.474 30.823 30.300 0.083 0.000 0.989 107 R HN 0.939 nan 8.270 nan 0.000 0.447 108 R N -0.006 120.185 120.500 -0.514 0.000 2.781 108 R HA 0.304 4.645 4.340 0.002 0.000 0.268 108 R C -1.207 174.990 176.300 -0.171 0.000 1.047 108 R CA -0.837 55.036 56.100 -0.378 0.000 0.925 108 R CB 0.340 30.344 30.300 -0.493 0.000 1.246 108 R HN 0.594 nan 8.270 nan 0.000 0.456 109 T N -0.473 114.037 114.554 -0.073 0.000 2.930 109 T HA 0.256 4.607 4.350 0.002 0.000 0.306 109 T C 0.739 175.522 174.700 0.138 0.000 1.045 109 T CA -0.802 61.321 62.100 0.038 0.000 1.134 109 T CB 0.813 69.697 68.868 0.026 0.000 0.961 109 T HN 0.346 nan 8.240 nan 0.000 0.545 110 V N 1.985 122.018 119.914 0.199 0.000 2.843 110 V HA 0.358 4.479 4.120 0.002 0.000 0.305 110 V C 0.756 176.994 176.094 0.239 0.000 1.120 110 V CA 0.506 62.970 62.300 0.274 0.000 1.254 110 V CB -0.301 31.639 31.823 0.196 0.000 0.901 110 V HN 1.279 nan 8.190 nan 0.000 0.503 111 A N 4.507 127.517 122.820 0.317 0.000 2.476 111 A HA 0.780 5.101 4.320 0.002 0.000 0.280 111 A C -0.059 177.651 177.584 0.210 0.000 1.081 111 A CA -0.063 52.108 52.037 0.224 0.000 0.753 111 A CB 1.049 20.159 19.000 0.183 0.000 1.248 111 A HN 1.468 nan 8.150 nan 0.000 0.424 112 A N 4.437 127.338 122.820 0.135 0.000 2.483 112 A HA 0.623 4.944 4.320 0.002 0.000 0.238 112 A C -1.985 175.567 177.584 -0.054 0.000 1.070 112 A CA -0.767 51.268 52.037 -0.003 0.000 0.770 112 A CB -0.382 18.646 19.000 0.047 0.000 1.008 112 A HN 0.602 nan 8.150 nan 0.000 0.497 113 P HA 0.216 nan 4.420 nan 0.000 0.276 113 P C -0.546 176.728 177.300 -0.045 0.000 1.244 113 P CA -0.298 62.787 63.100 -0.025 0.000 0.801 113 P CB 0.902 32.473 31.700 -0.215 0.000 1.006 114 S N 0.291 116.003 115.700 0.020 0.000 2.513 114 S HA 0.333 4.804 4.470 0.002 0.000 0.276 114 S C 0.075 174.516 174.600 -0.267 0.000 1.254 114 S CA -0.561 57.555 58.200 -0.139 0.000 1.053 114 S CB 0.441 63.636 63.200 -0.008 0.000 0.958 114 S HN 0.200 nan 8.310 nan 0.000 0.491 115 V N 4.467 124.083 119.914 -0.496 0.000 2.398 115 V HA 0.577 4.698 4.120 0.002 0.000 0.286 115 V C -0.917 174.791 176.094 -0.644 0.000 1.026 115 V CA -0.592 61.479 62.300 -0.381 0.000 0.868 115 V CB 0.506 32.180 31.823 -0.248 0.000 0.982 115 V HN 0.749 nan 8.190 nan 0.000 0.443 116 F N 4.369 124.286 119.950 -0.056 0.000 2.551 116 F HA 0.672 5.200 4.527 0.002 0.000 0.316 116 F C -0.220 175.456 175.800 -0.208 0.000 1.089 116 F CA -0.679 57.213 58.000 -0.180 0.000 0.915 116 F CB 1.966 40.827 39.000 -0.232 0.000 1.186 116 F HN 0.339 nan 8.300 nan 0.000 0.456 117 I N 2.699 123.200 120.570 -0.115 0.000 2.474 117 I HA 0.568 4.739 4.170 0.002 0.000 0.294 117 I C -1.707 174.282 176.117 -0.213 0.000 1.005 117 I CA -0.694 60.619 61.300 0.021 0.000 1.113 117 I CB 1.248 39.385 38.000 0.228 0.000 1.289 117 I HN 0.447 nan 8.210 nan 0.000 0.436 118 F N 7.682 127.755 119.950 0.204 0.000 2.427 118 F HA 0.539 5.068 4.527 0.002 0.000 0.348 118 F C -2.207 173.570 175.800 -0.038 0.000 1.125 118 F CA -2.198 55.829 58.000 0.045 0.000 0.989 118 F CB 1.141 40.168 39.000 0.045 0.000 1.165 118 F HN 0.270 nan 8.300 nan 0.000 0.442 119 P HA 0.130 nan 4.420 nan 0.000 0.272 119 P C -2.470 174.745 177.300 -0.141 0.000 1.240 119 P CA -1.031 61.841 63.100 -0.380 0.000 0.791 119 P CB -0.093 31.141 31.700 -0.776 0.000 0.978 120 P HA 0.027 nan 4.420 nan 0.000 0.271 120 P C -0.240 176.962 177.300 -0.163 0.000 1.218 120 P CA 0.051 63.011 63.100 -0.234 0.000 0.780 120 P CB 0.295 31.714 31.700 -0.467 0.000 0.901 121 S N 0.975 116.605 115.700 -0.117 0.000 2.585 121 S HA 0.081 4.552 4.470 0.002 0.000 0.273 121 S C 0.916 175.475 174.600 -0.069 0.000 1.339 121 S CA -0.347 57.807 58.200 -0.077 0.000 1.028 121 S CB 0.332 63.493 63.200 -0.065 0.000 0.906 121 S HN 0.352 nan 8.310 nan 0.000 0.528 122 D N 1.718 122.094 120.400 -0.039 0.000 2.182 122 D HA -0.102 4.539 4.640 0.002 0.000 0.201 122 D C 1.680 177.965 176.300 -0.026 0.000 0.986 122 D CA 1.528 55.516 54.000 -0.020 0.000 0.847 122 D CB -0.228 40.569 40.800 -0.005 0.000 0.942 122 D HN 0.755 nan 8.370 nan 0.000 0.467 123 E N 0.734 120.915 120.200 -0.032 0.000 2.058 123 E HA -0.199 4.152 4.350 0.002 0.000 0.194 123 E C 2.037 178.614 176.600 -0.039 0.000 0.997 123 E CA 0.943 57.324 56.400 -0.031 0.000 0.801 123 E CB -0.192 29.488 29.700 -0.033 0.000 0.746 123 E HN 0.340 nan 8.360 nan 0.000 0.450 124 Q N 0.307 120.074 119.800 -0.056 0.000 2.079 124 Q HA -0.138 4.203 4.340 0.002 0.000 0.200 124 Q C 2.164 178.126 176.000 -0.063 0.000 0.974 124 Q CA 0.977 56.741 55.803 -0.066 0.000 0.840 124 Q CB -0.082 28.601 28.738 -0.092 0.000 0.898 124 Q HN 0.290 nan 8.270 nan 0.000 0.430 125 L N 0.750 121.933 121.223 -0.068 0.000 2.013 125 L HA -0.261 4.080 4.340 0.002 0.000 0.212 125 L C 2.491 179.352 176.870 -0.014 0.000 1.073 125 L CA 1.683 56.496 54.840 -0.045 0.000 0.753 125 L CB -0.448 41.599 42.059 -0.021 0.000 0.890 125 L HN 0.211 nan 8.230 nan 0.000 0.432 126 K N -0.230 120.163 120.400 -0.011 0.000 2.218 126 K HA -0.190 4.131 4.320 0.002 0.000 0.205 126 K C 2.105 178.700 176.600 -0.008 0.000 1.046 126 K CA 1.727 58.012 56.287 -0.004 0.000 0.933 126 K CB -0.278 32.219 32.500 -0.006 0.000 0.728 126 K HN 0.442 nan 8.250 nan 0.000 0.454 127 S N -1.022 114.668 115.700 -0.017 0.000 2.562 127 S HA 0.095 4.566 4.470 0.002 0.000 0.221 127 S C 1.391 175.983 174.600 -0.014 0.000 0.975 127 S CA 0.588 58.777 58.200 -0.017 0.000 0.918 127 S CB 0.461 63.647 63.200 -0.024 0.000 0.772 127 S HN 0.456 nan 8.310 nan 0.000 0.531 128 G N 0.502 109.295 108.800 -0.012 0.000 2.201 128 G HA2 -0.174 3.787 3.960 0.002 0.000 0.212 128 G HA3 -0.174 3.787 3.960 0.002 0.000 0.212 128 G C 0.222 175.117 174.900 -0.009 0.000 0.994 128 G CA 0.158 45.257 45.100 -0.003 0.000 0.644 128 G HN 1.233 nan 8.290 nan 0.000 0.508 129 T N -1.957 112.578 114.554 -0.031 0.000 2.926 129 T HA 0.920 5.271 4.350 0.002 0.000 0.289 129 T C -0.356 174.282 174.700 -0.103 0.000 1.054 129 T CA 0.127 62.197 62.100 -0.049 0.000 1.015 129 T CB 2.474 71.312 68.868 -0.049 0.000 1.167 129 T HN 1.859 nan 8.240 nan 0.000 0.526 130 A N 1.050 123.785 122.820 -0.142 0.000 2.402 130 A HA 0.688 5.009 4.320 0.002 0.000 0.291 130 A C -0.436 177.001 177.584 -0.245 0.000 1.051 130 A CA -0.798 51.069 52.037 -0.284 0.000 0.716 130 A CB 1.346 20.045 19.000 -0.502 0.000 1.223 130 A HN 0.753 nan 8.150 nan 0.000 0.425 131 S N 1.022 116.587 115.700 -0.225 0.000 2.437 131 S HA 0.591 5.062 4.470 0.002 0.000 0.305 131 S C -0.244 174.259 174.600 -0.161 0.000 1.109 131 S CA -0.517 57.581 58.200 -0.170 0.000 1.099 131 S CB 1.433 64.568 63.200 -0.108 0.000 1.004 131 S HN 0.670 nan 8.310 nan 0.000 0.475 132 V N 3.759 123.575 119.914 -0.163 0.000 2.398 132 V HA 0.469 4.590 4.120 0.002 0.000 0.286 132 V C -0.210 175.959 176.094 0.125 0.000 1.026 132 V CA -0.696 61.594 62.300 -0.017 0.000 0.868 132 V CB 1.421 33.203 31.823 -0.068 0.000 0.982 132 V HN 0.650 nan 8.190 nan 0.000 0.443 133 V N 4.015 124.137 119.914 0.347 0.000 2.459 133 V HA 0.410 4.531 4.120 0.002 0.000 0.295 133 V C -0.122 176.359 176.094 0.646 0.000 1.029 133 V CA -0.429 62.140 62.300 0.449 0.000 0.874 133 V CB 1.747 33.747 31.823 0.295 0.000 0.985 133 V HN 1.033 nan 8.190 nan 0.000 0.438 134 c N 7.013 125.984 118.600 0.619 0.000 2.379 134 c HA 0.810 5.381 4.570 0.002 0.000 0.323 134 c C -0.620 173.660 174.090 0.317 0.000 1.262 134 c CA -0.626 55.925 56.329 0.369 0.000 1.581 134 c CB 0.528 43.044 42.510 0.011 0.000 2.221 134 c HN 0.838 nan 8.230 nan 0.000 0.497 135 L N 6.697 128.123 121.223 0.337 0.000 2.333 135 L HA 0.779 5.120 4.340 0.002 0.000 0.280 135 L C -1.349 175.700 176.870 0.298 0.000 1.004 135 L CA -0.177 54.878 54.840 0.359 0.000 0.820 135 L CB 1.436 43.797 42.059 0.503 0.000 1.247 135 L HN 0.578 nan 8.230 nan 0.000 0.416 136 L N 5.164 126.534 121.223 0.246 0.000 2.295 136 L HA 0.521 4.862 4.340 0.002 0.000 0.281 136 L C -0.363 176.757 176.870 0.416 0.000 1.018 136 L CA -0.103 54.850 54.840 0.189 0.000 0.841 136 L CB 0.927 42.948 42.059 -0.064 0.000 1.218 136 L HN 0.611 nan 8.230 nan 0.000 0.424 137 N N 2.579 121.515 118.700 0.394 0.000 2.430 137 N HA 0.361 5.102 4.740 0.002 0.000 0.292 137 N C -0.436 175.266 175.510 0.320 0.000 1.051 137 N CA -0.232 53.039 53.050 0.369 0.000 0.917 137 N CB 0.762 39.481 38.487 0.387 0.000 1.164 137 N HN 0.377 nan 8.380 nan 0.000 0.484 138 N N 1.475 120.282 118.700 0.177 0.000 2.671 138 N HA -0.224 4.517 4.740 0.002 0.000 0.261 138 N C -1.338 174.249 175.510 0.130 0.000 1.053 138 N CA 0.876 53.967 53.050 0.068 0.000 0.732 138 N CB -1.544 36.989 38.487 0.076 0.000 0.887 138 N HN 0.463 nan 8.380 nan 0.000 0.546 139 F N -1.496 118.502 119.950 0.080 0.000 2.541 139 F HA 0.841 5.369 4.527 0.002 0.000 0.331 139 F C -0.188 175.769 175.800 0.262 0.000 1.057 139 F CA -1.404 56.620 58.000 0.040 0.000 0.975 139 F CB 1.270 40.136 39.000 -0.224 0.000 1.246 139 F HN 0.051 nan 8.300 nan 0.000 0.484 140 Y N 1.739 122.249 120.300 0.351 0.000 2.521 140 Y HA 0.502 5.052 4.550 0.001 0.000 0.332 140 Y C -2.916 173.271 175.900 0.479 0.000 1.121 140 Y CA -2.207 56.118 58.100 0.375 0.000 1.037 140 Y CB 2.506 41.079 38.460 0.188 0.000 1.330 140 Y HN 0.529 nan 8.280 nan 0.000 0.452 141 P HA 0.205 nan 4.420 nan 0.000 0.289 141 P C 0.069 177.295 177.300 -0.123 0.000 1.299 141 P CA -0.123 62.439 63.100 -0.896 0.000 0.766 141 P CB 1.129 32.449 31.700 -0.633 0.000 1.226 142 R N -0.426 119.891 120.500 -0.305 0.000 2.152 142 R HA -0.099 4.242 4.340 0.002 0.000 0.232 142 R C 0.062 176.379 176.300 0.029 0.000 1.117 142 R CA 1.045 56.949 56.100 -0.328 0.000 0.981 142 R CB -0.293 29.520 30.300 -0.812 0.000 0.870 142 R HN 0.466 nan 8.270 nan 0.000 0.451 143 E N 0.368 120.559 120.200 -0.014 0.000 2.351 143 E HA 0.218 4.569 4.350 0.002 0.000 0.266 143 E C -0.972 175.658 176.600 0.050 0.000 1.031 143 E CA 0.343 56.739 56.400 -0.007 0.000 0.911 143 E CB 1.442 31.103 29.700 -0.065 0.000 0.986 143 E HN 0.354 nan 8.360 nan 0.000 0.446 144 A N 3.630 126.454 122.820 0.006 0.000 2.539 144 A HA 0.648 4.969 4.320 0.002 0.000 0.296 144 A C -1.074 176.468 177.584 -0.070 0.000 1.073 144 A CA -0.873 51.125 52.037 -0.065 0.000 0.700 144 A CB 1.535 20.358 19.000 -0.295 0.000 1.296 144 A HN 0.433 nan 8.150 nan 0.000 0.405 145 K N 1.511 121.861 120.400 -0.083 0.000 2.413 145 K HA 0.653 4.974 4.320 0.002 0.000 0.257 145 K C -1.778 174.761 176.600 -0.102 0.000 0.946 145 K CA -0.381 55.864 56.287 -0.070 0.000 0.823 145 K CB 1.686 34.152 32.500 -0.056 0.000 1.109 145 K HN 0.466 nan 8.250 nan 0.000 0.427 146 V N 4.248 124.106 119.914 -0.094 0.000 2.448 146 V HA 0.339 4.460 4.120 0.002 0.000 0.295 146 V C -0.708 175.298 176.094 -0.148 0.000 1.025 146 V CA -0.752 61.454 62.300 -0.157 0.000 0.859 146 V CB 1.535 33.268 31.823 -0.149 0.000 0.988 146 V HN 0.806 nan 8.190 nan 0.000 0.431 147 Q N 3.086 122.752 119.800 -0.223 0.000 2.321 147 Q HA 0.442 4.783 4.340 0.002 0.000 0.270 147 Q C -1.870 174.007 176.000 -0.205 0.000 1.032 147 Q CA -0.565 55.158 55.803 -0.133 0.000 0.784 147 Q CB 1.968 30.659 28.738 -0.078 0.000 1.264 147 Q HN 0.738 nan 8.270 nan 0.000 0.448 148 W N 3.357 124.658 121.300 0.001 0.000 2.390 148 W HA 0.460 5.121 4.660 0.001 0.000 0.312 148 W C -0.217 176.282 176.519 -0.033 0.000 1.123 148 W CA -0.470 56.876 57.345 0.003 0.000 1.202 148 W CB 1.285 30.763 29.460 0.031 0.000 1.251 148 W HN 0.255 nan 8.180 nan 0.000 0.511 149 K N 2.704 123.223 120.400 0.198 0.000 2.471 149 K HA 0.558 4.879 4.320 0.002 0.000 0.252 149 K C -1.389 175.180 176.600 -0.053 0.000 0.938 149 K CA -1.002 55.310 56.287 0.042 0.000 0.796 149 K CB 2.468 34.955 32.500 -0.021 0.000 1.161 149 K HN 0.136 nan 8.250 nan 0.000 0.425 150 V N 3.120 122.927 119.914 -0.179 0.000 2.350 150 V HA 0.092 4.213 4.120 0.002 0.000 0.285 150 V C -0.266 175.590 176.094 -0.397 0.000 1.014 150 V CA -0.682 61.349 62.300 -0.448 0.000 0.831 150 V CB 1.145 32.645 31.823 -0.539 0.000 1.000 150 V HN 0.850 nan 8.190 nan 0.000 0.433 151 D N 4.824 125.013 120.400 -0.351 0.000 2.692 151 D HA -0.213 4.428 4.640 0.002 0.000 0.233 151 D C 1.000 177.222 176.300 -0.129 0.000 1.172 151 D CA 1.245 55.133 54.000 -0.186 0.000 0.636 151 D CB -0.715 40.032 40.800 -0.088 0.000 1.028 151 D HN 0.864 nan 8.370 nan 0.000 0.419 152 N N -3.205 115.421 118.700 -0.123 0.000 2.965 152 N HA -0.218 4.523 4.740 0.002 0.000 0.232 152 N C 0.137 175.603 175.510 -0.073 0.000 0.913 152 N CA 1.330 54.332 53.050 -0.081 0.000 0.981 152 N CB -1.286 37.166 38.487 -0.059 0.000 1.077 152 N HN 0.552 nan 8.380 nan 0.000 0.589 153 A N 0.983 123.742 122.820 -0.102 0.000 2.310 153 A HA 0.510 4.831 4.320 0.002 0.000 0.300 153 A C 0.475 178.025 177.584 -0.057 0.000 1.269 153 A CA -0.389 51.597 52.037 -0.084 0.000 0.909 153 A CB 0.287 19.213 19.000 -0.123 0.000 1.144 153 A HN 0.273 nan 8.150 nan 0.000 0.540 154 L N 2.870 124.078 121.223 -0.024 0.000 2.559 154 L HA 0.087 4.428 4.340 0.002 0.000 0.274 154 L C 0.002 176.885 176.870 0.021 0.000 1.205 154 L CA 0.865 55.712 54.840 0.010 0.000 0.907 154 L CB 0.283 42.348 42.059 0.010 0.000 1.153 154 L HN 0.644 nan 8.230 nan 0.000 0.490 155 Q N 4.066 123.906 119.800 0.066 0.000 2.303 155 Q HA 0.317 4.658 4.340 0.002 0.000 0.257 155 Q C -0.571 175.474 176.000 0.076 0.000 0.941 155 Q CA -0.042 55.796 55.803 0.059 0.000 0.931 155 Q CB 1.446 30.228 28.738 0.073 0.000 1.215 155 Q HN 0.676 nan 8.270 nan 0.000 0.437 156 S N 0.823 116.549 115.700 0.044 0.000 2.605 156 S HA 0.607 5.078 4.470 0.002 0.000 0.308 156 S C 0.608 175.228 174.600 0.033 0.000 1.113 156 S CA 0.384 58.612 58.200 0.047 0.000 1.049 156 S CB 0.646 63.867 63.200 0.035 0.000 1.001 156 S HN 0.869 nan 8.310 nan 0.000 0.480 157 G N 4.211 113.034 108.800 0.039 0.000 2.194 157 G HA2 -0.225 3.736 3.960 0.002 0.000 0.236 157 G HA3 -0.225 3.736 3.960 0.002 0.000 0.236 157 G C 0.103 175.012 174.900 0.014 0.000 0.987 157 G CA 0.220 45.336 45.100 0.027 0.000 0.635 157 G HN 1.114 nan 8.290 nan 0.000 0.520 158 N N 0.355 119.057 118.700 0.003 0.000 2.467 158 N HA 0.433 5.174 4.740 0.002 0.000 0.278 158 N C 0.069 175.540 175.510 -0.065 0.000 1.306 158 N CA 0.501 53.535 53.050 -0.027 0.000 0.905 158 N CB 0.304 38.770 38.487 -0.035 0.000 1.236 158 N HN 0.937 nan 8.380 nan 0.000 0.509 159 S N -0.983 114.706 115.700 -0.019 0.000 2.595 159 S HA 0.642 5.113 4.470 0.002 0.000 0.281 159 S C -1.002 173.633 174.600 0.058 0.000 1.117 159 S CA -0.726 57.469 58.200 -0.009 0.000 0.873 159 S CB 2.426 65.670 63.200 0.074 0.000 1.108 159 S HN 0.167 nan 8.310 nan 0.000 0.477 160 Q N 0.389 120.237 119.800 0.081 0.000 2.345 160 Q HA 0.463 4.804 4.340 0.002 0.000 0.275 160 Q C -1.399 174.674 176.000 0.122 0.000 1.063 160 Q CA -0.612 55.243 55.803 0.086 0.000 0.819 160 Q CB 2.806 31.576 28.738 0.053 0.000 1.356 160 Q HN 0.762 nan 8.270 nan 0.000 0.418 161 E N 0.642 120.910 120.200 0.114 0.000 2.212 161 E HA 0.617 4.968 4.350 0.002 0.000 0.270 161 E C -1.102 175.559 176.600 0.102 0.000 0.956 161 E CA -0.552 55.922 56.400 0.124 0.000 0.825 161 E CB 2.223 31.994 29.700 0.117 0.000 1.167 161 E HN 0.299 nan 8.360 nan 0.000 0.400 162 S N 1.031 116.798 115.700 0.112 0.000 2.540 162 S HA 0.519 4.990 4.470 0.002 0.000 0.275 162 S C -1.487 173.186 174.600 0.122 0.000 1.123 162 S CA -0.628 57.632 58.200 0.099 0.000 0.907 162 S CB 1.296 64.546 63.200 0.083 0.000 1.081 162 S HN 0.221 nan 8.310 nan 0.000 0.476 163 V N 3.668 123.651 119.914 0.116 0.000 2.656 163 V HA 0.574 4.695 4.120 0.002 0.000 0.307 163 V C 0.544 176.717 176.094 0.132 0.000 1.051 163 V CA -0.779 61.606 62.300 0.142 0.000 0.893 163 V CB 1.969 33.867 31.823 0.124 0.000 0.999 163 V HN 1.032 nan 8.190 nan 0.000 0.426 164 T N 0.847 115.487 114.554 0.143 0.000 2.788 164 T HA 0.384 4.735 4.350 0.002 0.000 0.287 164 T C 0.024 174.827 174.700 0.171 0.000 1.007 164 T CA -0.688 61.480 62.100 0.114 0.000 1.005 164 T CB 0.791 69.697 68.868 0.062 0.000 1.012 164 T HN 0.587 nan 8.240 nan 0.000 0.530 165 E N 0.812 121.074 120.200 0.104 0.000 2.404 165 E HA 0.038 4.389 4.350 0.002 0.000 0.261 165 E C 0.262 176.837 176.600 -0.043 0.000 1.074 165 E CA -0.193 56.268 56.400 0.102 0.000 0.917 165 E CB 0.474 30.203 29.700 0.048 0.000 0.965 165 E HN 0.734 nan 8.360 nan 0.000 0.433 166 Q N 1.685 121.378 119.800 -0.179 0.000 2.263 166 Q HA -0.099 4.242 4.340 0.002 0.000 0.289 166 Q C -0.547 175.242 176.000 -0.352 0.000 1.061 166 Q CA 0.163 55.576 55.803 -0.650 0.000 0.927 166 Q CB 0.390 28.780 28.738 -0.580 0.000 1.154 166 Q HN 0.324 nan 8.270 nan 0.000 0.378 167 D N 1.435 121.621 120.400 -0.356 0.000 2.455 167 D HA -0.047 4.595 4.640 0.002 0.000 0.241 167 D C 0.795 176.983 176.300 -0.188 0.000 1.138 167 D CA 0.584 54.457 54.000 -0.211 0.000 0.877 167 D CB 0.891 41.583 40.800 -0.180 0.000 1.187 167 D HN 0.588 nan 8.370 nan 0.000 0.451 168 S N 2.915 118.537 115.700 -0.130 0.000 2.515 168 S HA -0.079 4.392 4.470 0.002 0.000 0.231 168 S C 1.218 175.753 174.600 -0.108 0.000 0.987 168 S CA 0.563 58.696 58.200 -0.113 0.000 0.936 168 S CB 0.006 63.163 63.200 -0.073 0.000 0.766 168 S HN 0.499 nan 8.310 nan 0.000 0.528 169 K N 1.230 121.567 120.400 -0.105 0.000 2.216 169 K HA 0.085 4.406 4.320 0.002 0.000 0.207 169 K C 1.010 177.546 176.600 -0.106 0.000 1.041 169 K CA 1.152 57.385 56.287 -0.089 0.000 0.966 169 K CB -0.138 32.322 32.500 -0.066 0.000 0.955 169 K HN 0.534 nan 8.250 nan 0.000 0.468 170 D N -0.639 119.690 120.400 -0.118 0.000 2.398 170 D HA 0.077 4.718 4.640 0.002 0.000 0.210 170 D C -0.123 176.069 176.300 -0.179 0.000 1.094 170 D CA -0.084 53.842 54.000 -0.123 0.000 0.839 170 D CB 0.676 41.424 40.800 -0.087 0.000 0.963 170 D HN -0.104 nan 8.370 nan 0.000 0.506 171 S N -0.858 114.706 115.700 -0.226 0.000 3.476 171 S HA -0.193 4.278 4.470 0.002 0.000 0.309 171 S C 0.528 174.933 174.600 -0.325 0.000 1.222 171 S CA 1.069 59.081 58.200 -0.314 0.000 0.922 171 S CB -2.605 60.380 63.200 -0.359 0.000 1.023 171 S HN 0.839 nan 8.310 nan 0.000 0.591 172 T N -1.305 113.083 114.554 -0.276 0.000 2.936 172 T HA 0.762 5.113 4.350 0.002 0.000 0.282 172 T C -0.232 174.176 174.700 -0.486 0.000 1.003 172 T CA -0.661 61.300 62.100 -0.231 0.000 1.005 172 T CB 1.099 69.897 68.868 -0.117 0.000 1.097 172 T HN 0.174 nan 8.240 nan 0.000 0.532 173 Y N -0.547 119.509 120.300 -0.406 0.000 2.602 173 Y HA 0.671 5.221 4.550 0.001 0.000 0.330 173 Y C 0.661 176.133 175.900 -0.714 0.000 1.114 173 Y CA -0.893 56.882 58.100 -0.542 0.000 1.182 173 Y CB 2.303 40.379 38.460 -0.641 0.000 1.305 173 Y HN 0.739 nan 8.280 nan 0.000 0.502 174 S N 1.384 116.994 115.700 -0.149 0.000 2.570 174 S HA 0.713 5.184 4.470 0.002 0.000 0.286 174 S C -1.742 173.032 174.600 0.289 0.000 1.099 174 S CA -0.804 57.456 58.200 0.099 0.000 0.913 174 S CB 1.858 65.128 63.200 0.117 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 2.292 123.790 121.223 0.458 0.000 2.455 175 L HA 0.726 5.067 4.340 0.002 0.000 0.264 175 L C -0.817 176.202 176.870 0.248 0.000 0.968 175 L CA -0.302 54.742 54.840 0.341 0.000 0.827 175 L CB 1.951 44.248 42.059 0.396 0.000 1.317 175 L HN 0.798 nan 8.230 nan 0.000 0.407 176 S N 2.163 117.982 115.700 0.200 0.000 2.501 176 S HA 0.701 5.172 4.470 0.002 0.000 0.301 176 S C -0.629 174.096 174.600 0.208 0.000 1.096 176 S CA -0.584 57.736 58.200 0.200 0.000 1.063 176 S CB 1.815 65.113 63.200 0.164 0.000 1.042 176 S HN 0.629 nan 8.310 nan 0.000 0.494 177 S N 1.800 117.664 115.700 0.274 0.000 2.519 177 S HA 0.636 5.107 4.470 0.002 0.000 0.309 177 S C -0.958 173.934 174.600 0.486 0.000 1.100 177 S CA -0.466 57.955 58.200 0.369 0.000 1.059 177 S CB 1.012 64.456 63.200 0.407 0.000 1.008 177 S HN 0.804 nan 8.310 nan 0.000 0.478 178 T N 5.450 120.178 114.554 0.289 0.000 2.791 178 T HA 0.415 4.766 4.350 0.002 0.000 0.288 178 T C -0.776 173.859 174.700 -0.108 0.000 0.999 178 T CA -0.376 61.795 62.100 0.118 0.000 0.952 178 T CB 0.861 69.766 68.868 0.062 0.000 0.938 178 T HN 0.556 nan 8.240 nan 0.000 0.444 179 L N 4.462 125.412 121.223 -0.455 0.000 2.275 179 L HA 0.570 4.911 4.340 0.002 0.000 0.288 179 L C -0.163 176.501 176.870 -0.344 0.000 1.046 179 L CA 0.265 54.709 54.840 -0.660 0.000 0.805 179 L CB 0.877 42.099 42.059 -1.395 0.000 1.193 179 L HN 0.567 nan 8.230 nan 0.000 0.426 180 T N 6.345 120.770 114.554 -0.214 0.000 2.797 180 T HA 0.685 5.036 4.350 0.002 0.000 0.279 180 T C -0.347 174.303 174.700 -0.084 0.000 0.991 180 T CA -0.437 61.584 62.100 -0.131 0.000 0.979 180 T CB 1.079 69.896 68.868 -0.085 0.000 0.943 180 T HN 0.459 nan 8.240 nan 0.000 0.444 181 L N 1.622 122.813 121.223 -0.054 0.000 2.359 181 L HA 0.628 4.969 4.340 0.002 0.000 0.256 181 L C 0.526 177.408 176.870 0.019 0.000 1.026 181 L CA -1.269 53.581 54.840 0.018 0.000 0.828 181 L CB 2.305 44.430 42.059 0.110 0.000 1.406 181 L HN 0.741 nan 8.230 nan 0.000 0.413 182 S N -0.435 115.296 115.700 0.052 0.000 2.593 182 S HA 0.132 4.603 4.470 0.002 0.000 0.269 182 S C 0.827 175.481 174.600 0.091 0.000 1.334 182 S CA -0.387 57.843 58.200 0.050 0.000 1.015 182 S CB 1.416 64.646 63.200 0.050 0.000 0.912 182 S HN 0.761 nan 8.310 nan 0.000 0.541 183 K N 1.485 121.926 120.400 0.070 0.000 2.020 183 K HA -0.214 4.107 4.320 0.002 0.000 0.212 183 K C 2.256 178.950 176.600 0.156 0.000 1.050 183 K CA 1.649 58.004 56.287 0.113 0.000 0.929 183 K CB -1.014 31.526 32.500 0.067 0.000 0.714 183 K HN 0.807 nan 8.250 nan 0.000 0.443 184 A N 1.596 124.477 122.820 0.101 0.000 1.892 184 A HA -0.238 4.083 4.320 0.002 0.000 0.218 184 A C 1.835 179.481 177.584 0.103 0.000 1.188 184 A CA 2.229 54.315 52.037 0.082 0.000 0.631 184 A CB -0.799 18.233 19.000 0.053 0.000 0.822 184 A HN 0.459 nan 8.150 nan 0.000 0.447 185 D N -1.919 118.563 120.400 0.137 0.000 2.117 185 D HA -0.155 4.486 4.640 0.002 0.000 0.197 185 D C 1.696 178.179 176.300 0.305 0.000 0.987 185 D CA 1.552 55.667 54.000 0.193 0.000 0.829 185 D CB -0.460 40.454 40.800 0.189 0.000 0.961 185 D HN 0.583 nan 8.370 nan 0.000 0.460 186 Y N 1.804 122.208 120.300 0.172 0.000 2.165 186 Y HA -0.173 4.378 4.550 0.002 0.000 0.286 186 Y C 1.734 177.769 175.900 0.226 0.000 1.155 186 Y CA 1.612 59.841 58.100 0.215 0.000 1.164 186 Y CB -0.100 38.398 38.460 0.063 0.000 0.978 186 Y HN 0.002 nan 8.280 nan 0.000 0.513 187 E N -0.367 119.871 120.200 0.064 0.000 2.502 187 E HA -0.075 4.276 4.350 0.002 0.000 0.194 187 E C 1.553 178.096 176.600 -0.094 0.000 1.062 187 E CA 0.214 56.578 56.400 -0.059 0.000 0.867 187 E CB 0.038 29.755 29.700 0.030 0.000 0.888 187 E HN 0.498 nan 8.360 nan 0.000 0.510 188 K N 0.095 120.414 120.400 -0.135 0.000 2.426 188 K HA 0.050 4.371 4.320 0.002 0.000 0.193 188 K C 0.310 176.563 176.600 -0.577 0.000 1.028 188 K CA 0.478 56.546 56.287 -0.364 0.000 1.047 188 K CB 0.331 32.539 32.500 -0.486 0.000 0.821 188 K HN 0.134 nan 8.250 nan 0.000 0.513 189 H N -0.707 118.338 119.070 -0.041 0.000 2.797 189 H HA 0.265 4.822 4.556 0.002 0.000 0.372 189 H C 0.358 175.645 175.328 -0.068 0.000 1.168 189 H CA -0.608 55.388 56.048 -0.088 0.000 1.163 189 H CB 2.185 31.840 29.762 -0.178 0.000 1.778 189 H HN -0.205 nan 8.280 nan 0.000 0.551 190 K N 0.634 121.041 120.400 0.013 0.000 2.157 190 K HA 0.175 4.496 4.320 0.002 0.000 0.207 190 K C 0.149 176.730 176.600 -0.032 0.000 1.030 190 K CA 0.422 56.715 56.287 0.010 0.000 0.965 190 K CB 0.478 32.972 32.500 -0.009 0.000 0.877 190 K HN 0.135 nan 8.250 nan 0.000 0.460 191 V N 2.632 122.427 119.914 -0.198 0.000 2.383 191 V HA 0.170 4.291 4.120 0.002 0.000 0.275 191 V C -0.988 174.804 176.094 -0.503 0.000 1.036 191 V CA -0.466 61.692 62.300 -0.238 0.000 0.889 191 V CB 0.309 32.036 31.823 -0.160 0.000 0.985 191 V HN 0.140 nan 8.190 nan 0.000 0.459 192 Y N 3.066 123.103 120.300 -0.439 0.000 2.328 192 Y HA 0.727 5.278 4.550 0.002 0.000 0.337 192 Y C 0.352 176.107 175.900 -0.242 0.000 0.966 192 Y CA -0.456 57.416 58.100 -0.379 0.000 1.136 192 Y CB 1.961 40.026 38.460 -0.659 0.000 1.170 192 Y HN 0.711 nan 8.280 nan 0.000 0.470 193 A N 2.292 125.166 122.820 0.090 0.000 2.427 193 A HA 0.607 4.928 4.320 0.002 0.000 0.298 193 A C -1.550 175.992 177.584 -0.070 0.000 1.036 193 A CA -0.710 51.333 52.037 0.009 0.000 0.701 193 A CB 0.905 19.872 19.000 -0.055 0.000 1.250 193 A HN 0.840 nan 8.150 nan 0.000 0.412 194 c N 2.255 120.693 118.600 -0.270 0.000 2.298 194 c HA 0.740 5.311 4.570 0.002 0.000 0.323 194 c C -0.159 173.717 174.090 -0.356 0.000 1.284 194 c CA -0.259 55.701 56.329 -0.614 0.000 1.577 194 c CB -0.120 41.945 42.510 -0.742 0.000 2.249 194 c HN 0.922 nan 8.230 nan 0.000 0.497 195 E N 4.263 124.268 120.200 -0.325 0.000 2.158 195 E HA 0.639 4.990 4.350 0.002 0.000 0.271 195 E C -1.391 175.085 176.600 -0.207 0.000 0.911 195 E CA -0.422 55.853 56.400 -0.209 0.000 0.767 195 E CB 1.592 31.205 29.700 -0.144 0.000 1.120 195 E HN 0.634 nan 8.360 nan 0.000 0.405 196 V N 3.981 123.791 119.914 -0.174 0.000 2.448 196 V HA 0.346 4.467 4.120 0.002 0.000 0.295 196 V C -0.306 175.720 176.094 -0.113 0.000 1.025 196 V CA -0.607 61.594 62.300 -0.165 0.000 0.859 196 V CB 1.911 33.620 31.823 -0.190 0.000 0.988 196 V HN 0.741 nan 8.190 nan 0.000 0.431 197 T N 4.981 119.479 114.554 -0.094 0.000 2.779 197 T HA 0.575 4.926 4.350 0.002 0.000 0.280 197 T C -0.780 173.912 174.700 -0.015 0.000 0.987 197 T CA -0.305 61.761 62.100 -0.056 0.000 0.966 197 T CB 0.568 69.401 68.868 -0.059 0.000 0.933 197 T HN 0.787 nan 8.240 nan 0.000 0.442 198 H N 1.694 120.696 119.070 -0.113 0.000 3.064 198 H HA 0.197 4.754 4.556 0.001 0.000 0.352 198 H C 0.552 175.845 175.328 -0.059 0.000 1.260 198 H CA -0.469 55.514 56.048 -0.109 0.000 1.160 198 H CB 1.962 31.628 29.762 -0.159 0.000 1.879 198 H HN 0.680 nan 8.280 nan 0.000 0.544 199 Q N 2.361 121.742 119.800 -0.700 0.000 2.112 199 Q HA -0.095 4.246 4.340 0.002 0.000 0.206 199 Q C 1.267 177.200 176.000 -0.112 0.000 0.987 199 Q CA 2.162 57.741 55.803 -0.374 0.000 0.858 199 Q CB -0.339 28.154 28.738 -0.408 0.000 0.905 199 Q HN 0.813 nan 8.270 nan 0.000 0.420 200 G N 0.289 109.153 108.800 0.107 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.221 175.216 174.900 0.159 0.000 1.152 200 G CA -0.179 45.062 45.100 0.234 0.000 0.789 200 G HN 0.192 nan 8.290 nan 0.000 0.531 201 L N 0.822 122.121 121.223 0.128 0.000 2.280 201 L HA 0.259 4.600 4.340 0.002 0.000 0.287 201 L C 1.783 178.664 176.870 0.018 0.000 1.023 201 L CA -0.528 54.345 54.840 0.054 0.000 0.819 201 L CB 1.784 43.864 42.059 0.035 0.000 1.212 201 L HN 0.132 nan 8.230 nan 0.000 0.420 202 S N 2.385 118.091 115.700 0.010 0.000 2.389 202 S HA -0.159 4.312 4.470 0.002 0.000 0.231 202 S C 0.794 175.388 174.600 -0.011 0.000 1.052 202 S CA 1.849 60.048 58.200 -0.001 0.000 1.053 202 S CB 0.086 63.285 63.200 -0.003 0.000 0.886 202 S HN 0.855 nan 8.310 nan 0.000 0.456 203 S N -0.778 114.913 115.700 -0.015 0.000 2.625 203 S HA 0.690 5.161 4.470 0.002 0.000 0.271 203 S C -3.370 171.211 174.600 -0.031 0.000 1.161 203 S CA -1.586 56.599 58.200 -0.023 0.000 0.820 203 S CB 1.088 64.274 63.200 -0.024 0.000 1.137 203 S HN 0.103 nan 8.310 nan 0.000 0.470 204 P HA 0.301 nan 4.420 nan 0.000 0.265 204 P C -1.051 176.212 177.300 -0.062 0.000 1.193 204 P CA -0.300 62.768 63.100 -0.054 0.000 0.765 204 P CB 0.354 32.020 31.700 -0.057 0.000 0.823 205 V N 4.104 123.971 119.914 -0.079 0.000 2.394 205 V HA 0.276 4.397 4.120 0.002 0.000 0.282 205 V C 0.388 176.418 176.094 -0.108 0.000 1.031 205 V CA -0.004 62.242 62.300 -0.090 0.000 0.881 205 V CB 1.527 33.288 31.823 -0.104 0.000 0.982 205 V HN 0.519 nan 8.190 nan 0.000 0.451 206 T N 5.208 119.705 114.554 -0.095 0.000 2.794 206 T HA 0.507 4.858 4.350 0.002 0.000 0.280 206 T C -0.389 174.256 174.700 -0.092 0.000 0.987 206 T CA -0.611 61.428 62.100 -0.101 0.000 0.993 206 T CB 1.243 70.063 68.868 -0.080 0.000 0.939 206 T HN 0.456 nan 8.240 nan 0.000 0.449 207 K N 2.343 122.682 120.400 -0.101 0.000 2.413 207 K HA 0.671 4.992 4.320 0.002 0.000 0.257 207 K C -0.548 176.050 176.600 -0.004 0.000 0.946 207 K CA -0.461 55.789 56.287 -0.061 0.000 0.823 207 K CB 1.173 33.620 32.500 -0.088 0.000 1.109 207 K HN 0.751 nan 8.250 nan 0.000 0.427 208 S N 1.895 117.626 115.700 0.050 0.000 2.720 208 S HA 0.863 5.334 4.470 0.002 0.000 0.287 208 S C -1.094 173.638 174.600 0.220 0.000 1.168 208 S CA -0.912 57.337 58.200 0.083 0.000 0.832 208 S CB 0.945 64.138 63.200 -0.012 0.000 1.166 208 S HN 0.464 nan 8.310 nan 0.000 0.493 209 F N -1.219 118.815 119.950 0.140 0.000 2.668 209 F HA 0.688 5.216 4.527 0.001 0.000 0.309 209 F C -1.556 174.346 175.800 0.171 0.000 1.117 209 F CA -1.111 56.969 58.000 0.133 0.000 0.951 209 F CB 1.011 40.090 39.000 0.133 0.000 1.323 209 F HN 0.497 nan 8.300 nan 0.000 0.451 210 N N 2.045 120.943 118.700 0.330 0.000 2.425 210 N HA 0.303 5.044 4.740 0.002 0.000 0.268 210 N C -0.936 174.817 175.510 0.404 0.000 0.991 210 N CA -0.779 52.416 53.050 0.242 0.000 0.931 210 N CB 1.888 40.459 38.487 0.139 0.000 1.130 210 N HN 0.799 nan 8.380 nan 0.000 0.493 211 R N 0.185 120.918 120.500 0.388 0.000 2.537 211 R HA 0.396 4.737 4.340 0.002 0.000 0.280 211 R C 0.956 177.365 176.300 0.181 0.000 1.058 211 R CA 0.243 56.554 56.100 0.352 0.000 1.057 211 R CB 0.058 30.442 30.300 0.140 0.000 0.973 211 R HN 0.650 nan 8.270 nan 0.000 0.438 212 G N 0.947 109.842 108.800 0.159 0.000 2.234 212 G HA2 -0.390 3.571 3.960 0.002 0.000 0.260 212 G HA3 -0.390 3.571 3.960 0.002 0.000 0.260 212 G C 0.073 175.025 174.900 0.087 0.000 0.987 212 G CA 0.428 45.588 45.100 0.100 0.000 0.625 212 G HN 0.801 nan 8.290 nan 0.000 0.532 213 E N 0.446 120.712 120.200 0.110 0.000 2.351 213 E HA 0.453 4.804 4.350 0.002 0.000 0.266 213 E C 0.250 176.890 176.600 0.068 0.000 1.031 213 E CA 0.232 56.685 56.400 0.087 0.000 0.911 213 E CB 0.134 29.897 29.700 0.105 0.000 0.986 213 E HN 0.412 nan 8.360 nan 0.000 0.446 214 C N 0.000 119.330 119.300 0.050 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.760 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568