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 2iwv_1_D DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVEGYG EDMDGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSAGKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNWDWQ DDIEREGHDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDHDE GDSDKFHYAG VGVNYSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.453 175.510 -0.096 0.000 1.280 4 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 4 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 5 D N 0.657 120.967 120.400 -0.150 0.000 2.734 5 D HA 0.099 4.733 4.640 -0.010 0.000 0.224 5 D C -1.310 174.907 176.300 -0.139 0.000 1.222 5 D CA -0.325 53.633 54.000 -0.069 0.000 0.761 5 D CB 0.343 41.153 40.800 0.016 0.000 1.569 5 D HN 0.300 nan 8.370 nan 0.000 0.477 6 W N 2.046 123.301 121.300 -0.075 0.000 2.272 6 W HA 0.268 4.923 4.660 -0.010 0.000 0.318 6 W C 0.894 177.175 176.519 -0.396 0.000 1.255 6 W CA 0.132 57.287 57.345 -0.317 0.000 1.200 6 W CB 0.795 30.060 29.460 -0.324 0.000 1.170 6 W HN 0.276 nan 8.180 nan 0.000 0.549 7 H N 0.899 119.694 119.070 -0.459 0.000 2.851 7 H HA 0.582 5.132 4.556 -0.010 0.000 0.372 7 H C -1.707 173.131 175.328 -0.817 0.000 1.158 7 H CA -1.470 54.249 56.048 -0.550 0.000 1.159 7 H CB 1.122 30.726 29.762 -0.264 0.000 1.757 7 H HN 0.335 nan 8.280 nan 0.000 0.546 8 F N 0.782 120.516 119.950 -0.361 0.000 2.563 8 F HA 0.404 4.925 4.527 -0.010 0.000 0.316 8 F C 0.047 175.508 175.800 -0.565 0.000 1.076 8 F CA -0.831 56.746 58.000 -0.704 0.000 0.921 8 F CB 2.255 40.420 39.000 -1.392 0.000 1.209 8 F HN 0.442 nan 8.300 nan 0.000 0.462 9 N N 2.698 121.281 118.700 -0.195 0.000 2.238 9 N HA 0.707 5.441 4.740 -0.010 0.000 0.302 9 N C -1.450 174.205 175.510 0.242 0.000 1.072 9 N CA -0.531 52.570 53.050 0.084 0.000 0.792 9 N CB 3.054 41.627 38.487 0.144 0.000 1.425 9 N HN 0.551 nan 8.380 nan 0.000 0.478 10 I N -2.006 118.815 120.570 0.418 0.000 2.689 10 I HA 0.918 5.082 4.170 -0.010 0.000 0.299 10 I C 0.346 176.452 176.117 -0.017 0.000 1.059 10 I CA -0.808 60.658 61.300 0.277 0.000 1.055 10 I CB 2.336 40.577 38.000 0.402 0.000 1.243 10 I HN 0.512 nan 8.210 nan 0.000 0.425 11 G N 2.493 110.960 108.800 -0.555 0.000 2.550 11 G HA2 0.828 4.782 3.960 -0.010 0.000 0.293 11 G HA3 0.828 4.782 3.960 -0.010 0.000 0.293 11 G C -2.225 172.317 174.900 -0.596 0.000 1.402 11 G CA -0.368 44.416 45.100 -0.526 0.000 0.784 11 G HN 1.067 nan 8.290 nan 0.000 0.482 12 A N -0.133 122.598 122.820 -0.148 0.000 2.549 12 A HA 0.863 5.177 4.320 -0.010 0.000 0.297 12 A C -0.841 176.851 177.584 0.180 0.000 1.061 12 A CA -0.520 51.532 52.037 0.025 0.000 0.690 12 A CB 1.824 20.842 19.000 0.031 0.000 1.287 12 A HN 0.690 nan 8.150 nan 0.000 0.402 13 M N 1.552 121.291 119.600 0.231 0.000 2.393 13 M HA 0.364 4.838 4.480 -0.010 0.000 0.299 13 M C -1.925 174.511 176.300 0.228 0.000 1.103 13 M CA -0.330 55.119 55.300 0.247 0.000 0.910 13 M CB 2.316 35.086 32.600 0.283 0.000 1.659 13 M HN 0.842 nan 8.290 nan 0.000 0.445 14 Y N 2.005 122.352 120.300 0.078 0.000 2.364 14 Y HA 0.489 5.033 4.550 -0.010 0.000 0.340 14 Y C -0.877 175.039 175.900 0.026 0.000 0.975 14 Y CA -0.159 57.957 58.100 0.026 0.000 1.089 14 Y CB 1.343 39.803 38.460 -0.000 0.000 1.192 14 Y HN 0.643 nan 8.280 nan 0.000 0.454 15 E N 4.766 124.715 120.200 -0.418 0.000 2.369 15 E HA 0.562 4.906 4.350 -0.010 0.000 0.270 15 E C -1.791 174.559 176.600 -0.418 0.000 0.909 15 E CA -1.092 55.139 56.400 -0.281 0.000 0.775 15 E CB 3.057 32.750 29.700 -0.011 0.000 1.270 15 E HN 0.492 nan 8.360 nan 0.000 0.445 16 I N 1.288 121.679 120.570 -0.297 0.000 2.619 16 I HA 0.226 4.390 4.170 -0.010 0.000 0.292 16 I C -1.289 174.746 176.117 -0.137 0.000 1.100 16 I CA -0.132 61.050 61.300 -0.197 0.000 1.043 16 I CB 2.086 40.019 38.000 -0.112 0.000 1.239 16 I HN 0.434 nan 8.210 nan 0.000 0.420 17 E N 4.226 124.397 120.200 -0.048 0.000 2.256 17 E HA 0.549 4.893 4.350 -0.010 0.000 0.268 17 E C -1.351 175.193 176.600 -0.094 0.000 0.877 17 E CA -0.909 55.461 56.400 -0.049 0.000 0.757 17 E CB 2.288 32.140 29.700 0.252 0.000 1.183 17 E HN 0.427 nan 8.360 nan 0.000 0.418 18 N N 1.517 120.043 118.700 -0.289 0.000 2.537 18 N HA 0.165 4.899 4.740 -0.010 0.000 0.281 18 N C -1.847 173.598 175.510 -0.108 0.000 1.097 18 N CA -0.442 52.547 53.050 -0.103 0.000 0.964 18 N CB 1.578 40.049 38.487 -0.026 0.000 1.588 18 N HN 0.158 nan 8.380 nan 0.000 0.511 19 V N 3.221 123.168 119.914 0.055 0.000 2.455 19 V HA 0.207 4.321 4.120 -0.010 0.000 0.273 19 V C 0.535 176.665 176.094 0.061 0.000 1.045 19 V CA -0.436 61.908 62.300 0.073 0.000 0.976 19 V CB 0.312 32.193 31.823 0.097 0.000 0.993 19 V HN 0.715 nan 8.190 nan 0.000 0.475 20 E N 4.095 124.340 120.200 0.075 0.000 2.390 20 E HA 0.594 4.938 4.350 -0.010 0.000 0.261 20 E C 0.480 177.142 176.600 0.103 0.000 1.076 20 E CA -0.004 56.466 56.400 0.117 0.000 0.905 20 E CB 0.757 30.562 29.700 0.175 0.000 0.984 20 E HN 1.115 nan 8.360 nan 0.000 0.427 21 G N 0.579 109.450 108.800 0.118 0.000 2.662 21 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.686 21 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.686 21 G C -1.413 173.579 174.900 0.153 0.000 1.271 21 G CA -0.499 44.679 45.100 0.131 0.000 0.816 21 G HN 0.578 nan 8.290 nan 0.000 0.608 22 Y N 2.468 122.795 120.300 0.046 0.000 2.817 22 Y HA 0.512 5.056 4.550 -0.010 0.000 0.339 22 Y C 1.249 177.171 175.900 0.036 0.000 1.281 22 Y CA 0.726 58.850 58.100 0.040 0.000 1.564 22 Y CB -0.211 38.271 38.460 0.035 0.000 1.628 22 Y HN 0.889 nan 8.280 nan 0.000 0.489 23 G N 1.444 110.207 108.800 -0.061 0.000 2.714 23 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.197 23 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.197 23 G C 0.633 175.450 174.900 -0.138 0.000 1.449 23 G CA 0.052 45.124 45.100 -0.046 0.000 1.065 23 G HN 0.520 nan 8.290 nan 0.000 0.575 24 E N -0.152 119.996 120.200 -0.086 0.000 2.204 24 E HA -0.120 4.224 4.350 -0.010 0.000 0.194 24 E C 0.675 177.204 176.600 -0.119 0.000 0.989 24 E CA 1.394 57.741 56.400 -0.088 0.000 0.824 24 E CB -0.064 29.600 29.700 -0.059 0.000 0.756 24 E HN 0.409 nan 8.360 nan 0.000 0.477 25 D N 0.075 120.403 120.400 -0.121 0.000 3.168 25 D HA 0.037 4.671 4.640 -0.010 0.000 0.255 25 D C 0.826 177.016 176.300 -0.183 0.000 1.314 25 D CA -0.222 53.712 54.000 -0.110 0.000 0.900 25 D CB -0.231 40.547 40.800 -0.038 0.000 1.072 25 D HN 0.243 nan 8.370 nan 0.000 0.487 26 M N 0.051 119.455 119.600 -0.326 0.000 6.499 26 M HA -0.291 4.183 4.480 -0.010 0.000 0.344 26 M C 0.926 177.002 176.300 -0.374 0.000 0.891 26 M CA 2.218 57.113 55.300 -0.676 0.000 1.020 26 M CB -0.576 31.573 32.600 -0.750 0.000 1.186 26 M HN 0.062 nan 8.290 nan 0.000 0.957 27 D N 0.562 120.885 120.400 -0.129 0.000 2.363 27 D HA 0.261 4.895 4.640 -0.010 0.000 0.226 27 D C 0.654 177.009 176.300 0.091 0.000 1.020 27 D CA 1.108 55.169 54.000 0.102 0.000 0.892 27 D CB 0.011 40.977 40.800 0.276 0.000 0.900 27 D HN 0.627 nan 8.370 nan 0.000 0.531 28 G N -0.104 108.686 108.800 -0.016 0.000 2.335 28 G HA2 0.046 4.000 3.960 -0.010 0.000 0.592 28 G HA3 0.046 4.000 3.960 -0.010 0.000 0.592 28 G C -1.700 173.166 174.900 -0.057 0.000 1.442 28 G CA -1.042 44.056 45.100 -0.004 0.000 0.976 28 G HN 0.020 nan 8.290 nan 0.000 0.652 29 L N 1.246 122.443 121.223 -0.045 0.000 2.265 29 L HA 0.766 5.100 4.340 -0.010 0.000 0.288 29 L C 0.930 177.732 176.870 -0.113 0.000 1.058 29 L CA 0.174 54.971 54.840 -0.073 0.000 0.809 29 L CB 1.032 43.084 42.059 -0.011 0.000 1.179 29 L HN 1.316 nan 8.230 nan 0.000 0.429 30 A N 4.487 127.197 122.820 -0.182 0.000 2.337 30 A HA 0.807 5.121 4.320 -0.010 0.000 0.329 30 A C -0.693 176.643 177.584 -0.414 0.000 1.146 30 A CA -0.494 51.373 52.037 -0.283 0.000 0.800 30 A CB 0.785 19.712 19.000 -0.122 0.000 1.220 30 A HN 0.707 nan 8.150 nan 0.000 0.472 31 E N 2.376 122.201 120.200 -0.624 0.000 2.642 31 E HA 0.329 4.673 4.350 -0.010 0.000 0.284 31 E C -3.227 173.004 176.600 -0.616 0.000 1.039 31 E CA -1.696 54.321 56.400 -0.638 0.000 0.777 31 E CB 1.979 31.369 29.700 -0.518 0.000 1.473 31 E HN 0.395 nan 8.360 nan 0.000 0.388 32 P HA 0.173 nan 4.420 nan 0.000 0.288 32 P C -0.562 176.653 177.300 -0.140 0.000 1.267 32 P CA -0.249 62.776 63.100 -0.125 0.000 0.815 32 P CB 1.534 33.264 31.700 0.050 0.000 0.989 33 S N 1.319 117.052 115.700 0.056 0.000 2.541 33 S HA 0.708 5.172 4.470 -0.010 0.000 0.271 33 S C -0.514 174.211 174.600 0.208 0.000 1.133 33 S CA -0.757 57.542 58.200 0.166 0.000 0.876 33 S CB 1.192 64.581 63.200 0.316 0.000 1.105 33 S HN 0.355 nan 8.310 nan 0.000 0.470 34 V N -0.065 119.987 119.914 0.229 0.000 2.864 34 V HA 0.965 5.078 4.120 -0.010 0.000 0.314 34 V C -1.026 175.206 176.094 0.230 0.000 1.073 34 V CA -1.105 61.278 62.300 0.140 0.000 0.956 34 V CB 0.610 32.498 31.823 0.109 0.000 1.023 34 V HN 1.279 nan 8.190 nan 0.000 0.435 35 Y N 1.345 121.765 120.300 0.201 0.000 2.597 35 Y HA 0.866 5.410 4.550 -0.010 0.000 0.340 35 Y C -1.526 174.545 175.900 0.285 0.000 1.097 35 Y CA -1.805 56.419 58.100 0.207 0.000 1.037 35 Y CB 2.030 40.575 38.460 0.141 0.000 1.305 35 Y HN 0.790 nan 8.280 nan 0.000 0.463 36 F N 3.351 123.472 119.950 0.285 0.000 2.574 36 F HA 0.666 5.187 4.527 -0.010 0.000 0.313 36 F C -1.882 174.065 175.800 0.245 0.000 1.130 36 F CA -0.529 57.609 58.000 0.230 0.000 0.936 36 F CB 1.648 40.738 39.000 0.149 0.000 1.219 36 F HN 0.883 nan 8.300 nan 0.000 0.445 37 N N 4.076 122.378 118.700 -0.663 0.000 2.416 37 N HA 0.844 5.578 4.740 -0.010 0.000 0.276 37 N C -2.089 173.023 175.510 -0.664 0.000 1.261 37 N CA -0.753 51.966 53.050 -0.552 0.000 0.790 37 N CB 2.277 40.655 38.487 -0.182 0.000 1.554 37 N HN 0.782 nan 8.380 nan 0.000 0.481 38 A N -0.146 122.464 122.820 -0.350 0.000 2.437 38 A HA 0.887 5.201 4.320 -0.010 0.000 0.293 38 A C -1.382 176.141 177.584 -0.102 0.000 1.038 38 A CA -0.431 51.470 52.037 -0.227 0.000 0.708 38 A CB 0.984 20.030 19.000 0.077 0.000 1.251 38 A HN 1.115 nan 8.150 nan 0.000 0.409 39 A N 1.922 124.532 122.820 -0.351 0.000 2.386 39 A HA 0.902 5.216 4.320 -0.010 0.000 0.311 39 A C -0.589 176.610 177.584 -0.641 0.000 1.068 39 A CA -0.609 51.139 52.037 -0.482 0.000 0.743 39 A CB 1.256 19.785 19.000 -0.785 0.000 1.258 39 A HN 1.148 nan 8.150 nan 0.000 0.429 40 N N 0.593 118.950 118.700 -0.572 0.000 2.999 40 N HA 0.355 5.088 4.740 -0.010 0.000 0.244 40 N C 0.688 175.984 175.510 -0.356 0.000 1.106 40 N CA 0.243 52.865 53.050 -0.713 0.000 1.018 40 N CB 1.033 38.520 38.487 -1.667 0.000 1.600 40 N HN 0.689 nan 8.380 nan 0.000 0.621 41 G N 2.154 110.804 108.800 -0.249 0.000 2.394 41 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.215 41 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.215 41 G C -0.581 174.174 174.900 -0.242 0.000 1.165 41 G CA 0.706 45.683 45.100 -0.205 0.000 0.784 41 G HN 0.574 nan 8.290 nan 0.000 0.535 42 P HA 0.023 nan 4.420 nan 0.000 0.224 42 P C -0.156 176.717 177.300 -0.713 0.000 1.157 42 P CA 0.182 62.891 63.100 -0.652 0.000 0.799 42 P CB 0.068 31.167 31.700 -1.001 0.000 0.809 43 W N 1.205 122.319 121.300 -0.310 0.000 2.261 43 W HA 0.438 5.092 4.660 -0.010 0.000 0.323 43 W C 1.030 177.456 176.519 -0.155 0.000 1.243 43 W CA -0.288 56.961 57.345 -0.159 0.000 1.210 43 W CB 0.730 30.139 29.460 -0.084 0.000 1.149 43 W HN -0.242 nan 8.180 nan 0.000 0.562 44 R N 3.314 123.937 120.500 0.205 0.000 2.564 44 R HA 0.534 4.868 4.340 -0.010 0.000 0.284 44 R C -1.656 174.736 176.300 0.154 0.000 1.031 44 R CA -0.866 55.283 56.100 0.082 0.000 0.904 44 R CB 1.500 31.798 30.300 -0.003 0.000 1.199 44 R HN 0.657 nan 8.270 nan 0.000 0.443 45 I N 2.186 122.823 120.570 0.113 0.000 2.545 45 I HA 0.606 4.770 4.170 -0.010 0.000 0.292 45 I C -0.434 175.722 176.117 0.065 0.000 1.040 45 I CA -0.723 60.654 61.300 0.128 0.000 1.068 45 I CB 2.251 40.353 38.000 0.170 0.000 1.251 45 I HN 0.640 nan 8.210 nan 0.000 0.424 46 A N 6.782 129.651 122.820 0.081 0.000 2.422 46 A HA 0.895 5.209 4.320 -0.010 0.000 0.302 46 A C -1.262 176.407 177.584 0.142 0.000 1.041 46 A CA -0.454 51.628 52.037 0.075 0.000 0.708 46 A CB 1.239 20.243 19.000 0.006 0.000 1.257 46 A HN 0.640 nan 8.150 nan 0.000 0.414 47 L N 1.319 122.674 121.223 0.219 0.000 2.342 47 L HA 0.882 5.216 4.340 -0.010 0.000 0.271 47 L C 0.270 177.295 176.870 0.259 0.000 1.008 47 L CA -0.569 54.411 54.840 0.233 0.000 0.818 47 L CB 2.146 44.367 42.059 0.271 0.000 1.296 47 L HN 0.896 nan 8.230 nan 0.000 0.427 48 A N 2.048 125.002 122.820 0.223 0.000 2.515 48 A HA 0.693 5.007 4.320 -0.010 0.000 0.298 48 A C -2.143 175.607 177.584 0.277 0.000 1.059 48 A CA -0.403 51.787 52.037 0.254 0.000 0.698 48 A CB 1.570 20.678 19.000 0.180 0.000 1.289 48 A HN 0.627 nan 8.150 nan 0.000 0.404 49 Y N 0.576 120.975 120.300 0.166 0.000 2.499 49 Y HA 0.685 5.229 4.550 -0.010 0.000 0.347 49 Y C -1.374 174.657 175.900 0.219 0.000 0.987 49 Y CA -0.730 57.462 58.100 0.153 0.000 1.044 49 Y CB 2.054 40.580 38.460 0.110 0.000 1.245 49 Y HN 0.861 nan 8.280 nan 0.000 0.461 50 Y N 4.591 124.492 120.300 -0.666 0.000 2.436 50 Y HA 0.393 4.937 4.550 -0.010 0.000 0.327 50 Y C -1.840 173.742 175.900 -0.529 0.000 1.138 50 Y CA -0.664 57.199 58.100 -0.395 0.000 1.042 50 Y CB 1.426 39.772 38.460 -0.191 0.000 1.302 50 Y HN 0.668 nan 8.280 nan 0.000 0.439 51 Q N 4.567 123.923 119.800 -0.740 0.000 2.301 51 Q HA 0.458 4.791 4.340 -0.010 0.000 0.267 51 Q C -1.464 173.964 176.000 -0.953 0.000 1.035 51 Q CA -1.119 54.304 55.803 -0.633 0.000 0.856 51 Q CB 3.042 31.567 28.738 -0.355 0.000 1.337 51 Q HN 0.731 nan 8.270 nan 0.000 0.450 52 E N 0.141 119.841 120.200 -0.833 0.000 2.321 52 E HA 0.675 5.019 4.350 -0.010 0.000 0.278 52 E C -1.484 174.785 176.600 -0.551 0.000 0.902 52 E CA -0.637 55.332 56.400 -0.718 0.000 0.758 52 E CB 1.867 31.173 29.700 -0.656 0.000 1.213 52 E HN 0.769 nan 8.360 nan 0.000 0.426 53 G N 3.397 112.027 108.800 -0.283 0.000 2.404 53 G HA2 0.283 4.237 3.960 -0.010 0.000 0.298 53 G HA3 0.283 4.237 3.960 -0.010 0.000 0.298 53 G C -3.168 171.661 174.900 -0.118 0.000 1.577 53 G CA -0.893 44.146 45.100 -0.103 0.000 0.847 53 G HN 0.339 nan 8.290 nan 0.000 0.598 54 P HA 0.507 nan 4.420 nan 0.000 0.272 54 P C -0.441 176.751 177.300 -0.180 0.000 1.230 54 P CA -0.308 62.721 63.100 -0.119 0.000 0.788 54 P CB 1.636 33.278 31.700 -0.096 0.000 0.949 55 V N 1.192 120.950 119.914 -0.259 0.000 2.789 55 V HA 0.314 4.428 4.120 -0.010 0.000 0.311 55 V C -0.332 175.560 176.094 -0.337 0.000 1.073 55 V CA -0.382 61.683 62.300 -0.391 0.000 0.921 55 V CB 2.104 33.485 31.823 -0.737 0.000 1.009 55 V HN 0.481 nan 8.190 nan 0.000 0.426 56 D N 1.691 121.955 120.400 -0.227 0.000 2.460 56 D HA 0.343 4.976 4.640 -0.010 0.000 0.232 56 D C 0.287 176.538 176.300 -0.082 0.000 1.079 56 D CA -0.229 53.743 54.000 -0.047 0.000 0.864 56 D CB 1.036 41.888 40.800 0.086 0.000 1.048 56 D HN 0.511 nan 8.370 nan 0.000 0.523 57 Y N 1.266 121.596 120.300 0.050 0.000 2.293 57 Y HA -0.198 4.346 4.550 -0.010 0.000 0.291 57 Y C 2.580 178.485 175.900 0.007 0.000 1.137 57 Y CA 1.285 59.395 58.100 0.016 0.000 1.202 57 Y CB 0.259 38.726 38.460 0.011 0.000 0.990 57 Y HN 0.397 nan 8.280 nan 0.000 0.537 58 S N -0.825 114.969 115.700 0.158 0.000 2.421 58 S HA 0.053 4.517 4.470 -0.010 0.000 0.224 58 S C 2.080 176.709 174.600 0.049 0.000 1.035 58 S CA 0.339 58.589 58.200 0.084 0.000 0.953 58 S CB -0.494 62.741 63.200 0.057 0.000 0.810 58 S HN 0.265 nan 8.310 nan 0.000 0.497 59 A N 1.528 124.375 122.820 0.046 0.000 2.119 59 A HA 0.452 4.766 4.320 -0.010 0.000 0.217 59 A C 1.815 179.409 177.584 0.017 0.000 1.153 59 A CA 0.743 52.796 52.037 0.028 0.000 0.692 59 A CB -1.515 17.506 19.000 0.035 0.000 0.799 59 A HN 1.588 nan 8.150 nan 0.000 0.458 60 G N -0.406 108.403 108.800 0.016 0.000 2.338 60 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.296 60 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.296 60 G C -0.078 174.798 174.900 -0.040 0.000 1.040 60 G CA 0.803 45.898 45.100 -0.010 0.000 1.004 60 G HN 0.631 nan 8.290 nan 0.000 0.509 61 K N -0.685 119.683 120.400 -0.054 0.000 2.435 61 K HA 0.544 4.858 4.320 -0.010 0.000 0.251 61 K C 0.302 176.841 176.600 -0.101 0.000 0.954 61 K CA -1.059 55.194 56.287 -0.056 0.000 0.820 61 K CB 1.971 34.469 32.500 -0.003 0.000 1.292 61 K HN 0.259 nan 8.250 nan 0.000 0.436 62 R N 0.378 120.815 120.500 -0.104 0.000 2.428 62 R HA 0.358 4.692 4.340 -0.010 0.000 0.294 62 R C 0.446 176.764 176.300 0.030 0.000 1.000 62 R CA -0.659 55.373 56.100 -0.113 0.000 0.960 62 R CB 1.264 31.403 30.300 -0.268 0.000 1.076 62 R HN 0.751 nan 8.270 nan 0.000 0.475 63 G N 0.418 109.247 108.800 0.048 0.000 2.525 63 G HA2 0.101 4.055 3.960 -0.010 0.000 0.287 63 G HA3 0.101 4.055 3.960 -0.010 0.000 0.287 63 G C -0.471 174.576 174.900 0.245 0.000 1.350 63 G CA -0.569 44.602 45.100 0.117 0.000 1.039 63 G HN 0.424 nan 8.290 nan 0.000 0.513 64 T N 1.933 116.609 114.554 0.204 0.000 2.822 64 T HA 0.194 4.538 4.350 -0.010 0.000 0.288 64 T C -0.303 174.517 174.700 0.199 0.000 0.991 64 T CA 0.840 63.036 62.100 0.161 0.000 1.176 64 T CB -0.430 68.524 68.868 0.143 0.000 0.951 64 T HN 0.438 nan 8.240 nan 0.000 0.526 65 W N 4.246 125.520 121.300 -0.043 0.000 3.029 65 W HA 0.686 5.340 4.660 -0.010 0.000 0.339 65 W C -1.890 174.521 176.519 -0.181 0.000 1.198 65 W CA -2.223 55.024 57.345 -0.163 0.000 1.148 65 W CB 0.770 30.113 29.460 -0.196 0.000 1.451 65 W HN 0.524 nan 8.180 nan 0.000 0.564 66 F N 0.701 120.528 119.950 -0.204 0.000 2.599 66 F HA 0.599 5.120 4.527 -0.010 0.000 0.311 66 F C -0.595 175.193 175.800 -0.019 0.000 1.076 66 F CA -1.267 56.478 58.000 -0.425 0.000 0.937 66 F CB 1.304 39.750 39.000 -0.923 0.000 1.282 66 F HN 0.235 nan 8.300 nan 0.000 0.460 67 D N 0.839 121.353 120.400 0.189 0.000 2.385 67 D HA 0.472 5.106 4.640 -0.010 0.000 0.254 67 D C -1.020 175.318 176.300 0.064 0.000 1.053 67 D CA -0.869 53.176 54.000 0.075 0.000 0.992 67 D CB 2.022 42.940 40.800 0.196 0.000 1.145 67 D HN 0.851 nan 8.370 nan 0.000 0.523 68 R N 0.620 121.025 120.500 -0.157 0.000 2.984 68 R HA 0.261 4.595 4.340 -0.010 0.000 0.252 68 R C -2.779 173.428 176.300 -0.154 0.000 1.842 68 R CA -1.308 54.681 56.100 -0.184 0.000 1.389 68 R CB 1.322 31.491 30.300 -0.219 0.000 1.454 68 R HN 0.391 nan 8.270 nan 0.000 0.578 69 P HA 0.096 nan 4.420 nan 0.000 0.275 69 P C -1.147 176.193 177.300 0.067 0.000 1.228 69 P CA 0.053 63.268 63.100 0.192 0.000 0.786 69 P CB 1.345 33.224 31.700 0.299 0.000 0.927 70 E N 1.701 121.965 120.200 0.107 0.000 2.335 70 E HA 0.482 4.826 4.350 -0.010 0.000 0.280 70 E C -2.169 174.505 176.600 0.124 0.000 0.918 70 E CA -0.847 55.592 56.400 0.064 0.000 0.765 70 E CB 1.399 31.084 29.700 -0.025 0.000 1.218 70 E HN 0.252 nan 8.360 nan 0.000 0.425 71 L N 2.999 124.313 121.223 0.151 0.000 2.385 71 L HA 0.615 4.949 4.340 -0.010 0.000 0.273 71 L C -1.511 175.433 176.870 0.124 0.000 0.990 71 L CA -0.113 54.807 54.840 0.134 0.000 0.821 71 L CB 1.810 43.938 42.059 0.114 0.000 1.279 71 L HN 0.646 nan 8.230 nan 0.000 0.412 72 E N 3.685 123.952 120.200 0.111 0.000 2.290 72 E HA 0.555 4.899 4.350 -0.010 0.000 0.274 72 E C -1.813 174.864 176.600 0.129 0.000 0.889 72 E CA -0.673 55.791 56.400 0.107 0.000 0.760 72 E CB 2.971 32.708 29.700 0.061 0.000 1.206 72 E HN 0.498 nan 8.360 nan 0.000 0.419 73 V N 3.057 123.070 119.914 0.164 0.000 2.656 73 V HA 0.519 4.633 4.120 -0.010 0.000 0.307 73 V C -1.354 174.880 176.094 0.233 0.000 1.051 73 V CA -0.371 62.061 62.300 0.219 0.000 0.893 73 V CB 1.870 33.848 31.823 0.258 0.000 0.999 73 V HN 0.798 nan 8.190 nan 0.000 0.426 74 H N 5.419 124.551 119.070 0.103 0.000 2.589 74 H HA 0.443 4.993 4.556 -0.010 0.000 0.351 74 H C -2.386 172.885 175.328 -0.095 0.000 1.074 74 H CA -0.494 55.543 56.048 -0.018 0.000 1.203 74 H CB 1.941 31.648 29.762 -0.091 0.000 1.558 74 H HN 0.863 nan 8.280 nan 0.000 0.522 75 Y N 3.889 123.644 120.300 -0.909 0.000 2.364 75 Y HA 0.176 4.720 4.550 -0.011 0.000 0.340 75 Y C -0.518 174.643 175.900 -1.232 0.000 0.975 75 Y CA -0.810 56.625 58.100 -1.109 0.000 1.089 75 Y CB 1.589 39.295 38.460 -1.257 0.000 1.192 75 Y HN 0.601 nan 8.280 nan 0.000 0.454 76 Q N 5.236 124.262 119.800 -1.291 0.000 2.421 76 Q HA 0.264 4.598 4.340 -0.010 0.000 0.242 76 Q C -0.705 174.848 176.000 -0.745 0.000 1.024 76 Q CA 0.134 55.471 55.803 -0.776 0.000 0.891 76 Q CB 0.148 28.616 28.738 -0.451 0.000 1.222 76 Q HN 0.835 nan 8.270 nan 0.000 0.483 77 F N 2.929 122.801 119.950 -0.131 0.000 2.293 77 F HA 0.051 4.573 4.527 -0.009 0.000 0.300 77 F C 0.460 176.278 175.800 0.031 0.000 1.086 77 F CA 0.413 58.469 58.000 0.094 0.000 1.375 77 F CB 0.354 39.540 39.000 0.310 0.000 1.045 77 F HN 0.419 nan 8.300 nan 0.000 0.516 78 L N -0.549 120.760 121.223 0.143 0.000 2.592 78 L HA 0.349 4.683 4.340 -0.010 0.000 0.258 78 L C -1.267 175.593 176.870 -0.016 0.000 0.926 78 L CA -0.546 54.348 54.840 0.091 0.000 0.885 78 L CB 1.957 44.137 42.059 0.201 0.000 1.380 78 L HN -0.108 nan 8.230 nan 0.000 0.415 79 E N 3.149 123.335 120.200 -0.023 0.000 2.343 79 E HA 0.490 4.834 4.350 -0.010 0.000 0.260 79 E C -1.591 175.005 176.600 -0.007 0.000 0.908 79 E CA -0.409 55.963 56.400 -0.046 0.000 0.814 79 E CB 1.192 30.843 29.700 -0.080 0.000 1.302 79 E HN 0.767 nan 8.360 nan 0.000 0.408 80 N N 1.781 120.494 118.700 0.021 0.000 2.357 80 N HA 0.105 4.839 4.740 -0.010 0.000 0.284 80 N C -0.060 175.478 175.510 0.046 0.000 1.236 80 N CA -0.620 52.460 53.050 0.049 0.000 0.774 80 N CB 1.618 40.169 38.487 0.106 0.000 1.534 80 N HN 0.472 nan 8.380 nan 0.000 0.478 81 D N -0.302 120.122 120.400 0.040 0.000 2.221 81 D HA -0.158 4.476 4.640 -0.010 0.000 0.204 81 D C 0.348 176.694 176.300 0.077 0.000 0.982 81 D CA 1.580 55.604 54.000 0.040 0.000 0.857 81 D CB 0.240 41.056 40.800 0.027 0.000 0.934 81 D HN 0.476 nan 8.370 nan 0.000 0.475 82 D N -1.536 118.930 120.400 0.109 0.000 2.271 82 D HA 0.061 4.695 4.640 -0.010 0.000 0.206 82 D C 0.004 176.473 176.300 0.281 0.000 0.967 82 D CA 0.460 54.552 54.000 0.152 0.000 0.867 82 D CB 0.831 41.704 40.800 0.122 0.000 0.960 82 D HN 0.232 nan 8.370 nan 0.000 0.509 83 F N 0.003 120.001 119.950 0.080 0.000 2.688 83 F HA 0.265 4.787 4.527 -0.009 0.000 0.308 83 F C -1.633 174.244 175.800 0.128 0.000 1.117 83 F CA -0.497 57.575 58.000 0.119 0.000 0.976 83 F CB 1.802 40.869 39.000 0.112 0.000 1.291 83 F HN -0.397 nan 8.300 nan 0.000 0.439 84 S N 4.024 119.332 115.700 -0.654 0.000 2.533 84 S HA 0.689 5.153 4.470 -0.010 0.000 0.271 84 S C -1.982 172.254 174.600 -0.606 0.000 1.143 84 S CA -0.618 57.312 58.200 -0.450 0.000 0.891 84 S CB 2.176 65.256 63.200 -0.199 0.000 1.105 84 S HN 0.650 nan 8.310 nan 0.000 0.468 85 F N 1.095 120.800 119.950 -0.408 0.000 2.605 85 F HA 0.711 5.233 4.527 -0.008 0.000 0.320 85 F C -0.202 175.639 175.800 0.069 0.000 1.159 85 F CA 0.065 57.981 58.000 -0.140 0.000 0.999 85 F CB 1.268 40.232 39.000 -0.060 0.000 1.258 85 F HN 0.804 nan 8.300 nan 0.000 0.464 86 G N 5.049 113.410 108.800 -0.733 0.000 2.680 86 G HA2 0.682 4.636 3.960 -0.010 0.000 0.290 86 G HA3 0.682 4.636 3.960 -0.010 0.000 0.290 86 G C -2.544 171.980 174.900 -0.627 0.000 1.355 86 G CA -0.913 43.861 45.100 -0.543 0.000 0.903 86 G HN 0.794 nan 8.290 nan 0.000 0.474 87 L N 0.572 121.496 121.223 -0.498 0.000 2.470 87 L HA 0.566 4.900 4.340 -0.010 0.000 0.268 87 L C -0.787 175.996 176.870 -0.144 0.000 0.964 87 L CA -0.565 54.177 54.840 -0.163 0.000 0.839 87 L CB 2.431 44.594 42.059 0.173 0.000 1.276 87 L HN 0.610 nan 8.230 nan 0.000 0.403 88 T N 2.573 117.156 114.554 0.048 0.000 2.797 88 T HA 0.639 4.983 4.350 -0.010 0.000 0.279 88 T C 0.128 174.897 174.700 0.115 0.000 0.991 88 T CA -0.452 61.715 62.100 0.112 0.000 0.979 88 T CB 1.770 70.715 68.868 0.129 0.000 0.943 88 T HN 0.702 nan 8.240 nan 0.000 0.444 89 G N 0.501 109.385 108.800 0.140 0.000 2.454 89 G HA2 0.812 4.766 3.960 -0.010 0.000 0.329 89 G HA3 0.812 4.766 3.960 -0.010 0.000 0.329 89 G C -0.436 174.571 174.900 0.178 0.000 1.177 89 G CA -0.700 44.503 45.100 0.172 0.000 0.951 89 G HN 1.005 nan 8.290 nan 0.000 0.485 90 G N -1.422 107.504 108.800 0.210 0.000 2.488 90 G HA2 0.668 4.622 3.960 -0.010 0.000 0.301 90 G HA3 0.668 4.622 3.960 -0.010 0.000 0.301 90 G C -2.112 172.900 174.900 0.186 0.000 1.339 90 G CA -0.588 44.618 45.100 0.177 0.000 0.803 90 G HN 1.355 nan 8.290 nan 0.000 0.482 91 F N -0.200 119.668 119.950 -0.136 0.000 2.669 91 F HA 0.758 5.279 4.527 -0.010 0.000 0.315 91 F C -1.261 174.355 175.800 -0.307 0.000 1.109 91 F CA -0.801 56.961 58.000 -0.395 0.000 1.028 91 F CB 1.486 40.177 39.000 -0.515 0.000 1.287 91 F HN 0.629 nan 8.300 nan 0.000 0.452 92 R N 3.356 123.163 120.500 -1.154 0.000 2.771 92 R HA 0.410 4.744 4.340 -0.010 0.000 0.274 92 R C -1.555 174.145 176.300 -0.998 0.000 0.987 92 R CA -1.239 54.402 56.100 -0.764 0.000 0.908 92 R CB 2.356 32.363 30.300 -0.488 0.000 1.213 92 R HN 0.711 nan 8.270 nan 0.000 0.468 93 N N 1.541 119.962 118.700 -0.465 0.000 2.362 93 N HA 0.240 4.974 4.740 -0.010 0.000 0.298 93 N C -1.488 173.938 175.510 -0.140 0.000 1.048 93 N CA -0.267 52.644 53.050 -0.232 0.000 0.858 93 N CB 1.157 39.640 38.487 -0.007 0.000 1.218 93 N HN 0.413 nan 8.380 nan 0.000 0.488 94 Y N 0.671 120.869 120.300 -0.171 0.000 2.369 94 Y HA 0.384 4.927 4.550 -0.010 0.000 0.337 94 Y C 0.900 176.773 175.900 -0.045 0.000 0.961 94 Y CA -0.667 57.343 58.100 -0.151 0.000 1.186 94 Y CB 1.680 39.966 38.460 -0.290 0.000 1.139 94 Y HN 0.505 nan 8.280 nan 0.000 0.494 95 G N 3.802 112.653 108.800 0.085 0.000 2.428 95 G HA2 0.351 4.305 3.960 -0.010 0.000 0.320 95 G HA3 0.351 4.305 3.960 -0.010 0.000 0.320 95 G C -1.359 173.452 174.900 -0.149 0.000 1.098 95 G CA -0.276 44.835 45.100 0.018 0.000 0.984 95 G HN 0.460 nan 8.290 nan 0.000 0.444 96 Y N 1.525 121.649 120.300 -0.294 0.000 2.310 96 Y HA 0.377 4.921 4.550 -0.010 0.000 0.326 96 Y C 0.726 176.095 175.900 -0.885 0.000 1.151 96 Y CA -0.209 57.606 58.100 -0.474 0.000 1.195 96 Y CB 1.496 39.688 38.460 -0.447 0.000 1.210 96 Y HN 0.443 nan 8.280 nan 0.000 0.483 97 H N 4.092 122.726 119.070 -0.726 0.000 2.970 97 H HA 0.182 4.732 4.556 -0.010 0.000 0.315 97 H C -1.307 173.718 175.328 -0.505 0.000 0.992 97 H CA -0.770 54.886 56.048 -0.655 0.000 1.363 97 H CB 0.600 29.695 29.762 -1.113 0.000 1.532 97 H HN 0.656 nan 8.280 nan 0.000 0.514 98 Y N 1.412 121.730 120.300 0.030 0.000 2.304 98 Y HA 0.274 4.818 4.550 -0.010 0.000 0.327 98 Y C 0.635 176.601 175.900 0.109 0.000 1.209 98 Y CA -0.341 57.809 58.100 0.083 0.000 1.299 98 Y CB 1.175 39.668 38.460 0.055 0.000 1.249 98 Y HN 0.234 nan 8.280 nan 0.000 0.519 99 V N 2.923 122.999 119.914 0.269 0.000 2.569 99 V HA 0.119 4.233 4.120 -0.010 0.000 0.301 99 V C -0.338 175.859 176.094 0.170 0.000 1.044 99 V CA -1.363 61.058 62.300 0.202 0.000 0.874 99 V CB 1.618 33.558 31.823 0.195 0.000 1.002 99 V HN 0.942 nan 8.190 nan 0.000 0.424 100 D N 3.113 123.593 120.400 0.134 0.000 2.755 100 D HA -0.201 4.433 4.640 -0.010 0.000 0.227 100 D C 0.005 176.364 176.300 0.099 0.000 1.211 100 D CA 0.973 55.034 54.000 0.101 0.000 0.663 100 D CB -0.001 40.849 40.800 0.084 0.000 0.983 100 D HN 0.743 nan 8.370 nan 0.000 0.407 101 E N 1.315 121.579 120.200 0.107 0.000 2.186 101 E HA 0.385 4.729 4.350 -0.010 0.000 0.255 101 E C -2.245 174.361 176.600 0.010 0.000 0.881 101 E CA -1.686 54.753 56.400 0.064 0.000 0.752 101 E CB 1.423 31.183 29.700 0.101 0.000 1.176 101 E HN 0.127 nan 8.360 nan 0.000 0.421 102 P HA 0.155 nan 4.420 nan 0.000 0.271 102 P C 0.487 177.763 177.300 -0.040 0.000 1.226 102 P CA 0.160 63.255 63.100 -0.009 0.000 0.765 102 P CB 1.058 32.757 31.700 -0.003 0.000 0.835 103 G N 2.122 110.901 108.800 -0.035 0.000 2.147 103 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.244 103 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.244 103 G C -0.120 174.720 174.900 -0.100 0.000 1.005 103 G CA -0.084 44.985 45.100 -0.052 0.000 0.713 103 G HN 0.614 nan 8.290 nan 0.000 0.515 104 K N -0.911 119.419 120.400 -0.116 0.000 2.464 104 K HA 0.542 4.856 4.320 -0.010 0.000 0.253 104 K C -0.035 176.546 176.600 -0.032 0.000 0.933 104 K CA -0.616 55.538 56.287 -0.223 0.000 0.801 104 K CB 2.033 34.164 32.500 -0.615 0.000 1.271 104 K HN 0.029 nan 8.250 nan 0.000 0.430 105 D N -0.114 120.317 120.400 0.051 0.000 2.760 105 D HA 0.122 4.756 4.640 -0.010 0.000 0.285 105 D C -0.547 175.918 176.300 0.275 0.000 1.178 105 D CA 0.886 54.988 54.000 0.171 0.000 1.031 105 D CB 1.204 42.061 40.800 0.095 0.000 1.544 105 D HN 0.375 nan 8.370 nan 0.000 0.468 106 T N -0.452 114.228 114.554 0.211 0.000 2.868 106 T HA 0.812 5.156 4.350 -0.010 0.000 0.306 106 T C -1.779 173.005 174.700 0.140 0.000 1.224 106 T CA -0.086 62.070 62.100 0.092 0.000 1.012 106 T CB 1.796 70.653 68.868 -0.019 0.000 1.221 106 T HN 0.222 nan 8.240 nan 0.000 0.499 107 A N 2.307 125.180 122.820 0.089 0.000 2.608 107 A HA 0.814 5.128 4.320 -0.010 0.000 0.292 107 A C -1.848 175.775 177.584 0.065 0.000 1.066 107 A CA -0.915 51.183 52.037 0.101 0.000 0.676 107 A CB 1.424 20.527 19.000 0.172 0.000 1.277 107 A HN 0.756 nan 8.150 nan 0.000 0.413 108 N N 0.355 119.090 118.700 0.058 0.000 2.500 108 N HA 0.603 5.337 4.740 -0.010 0.000 0.291 108 N C -0.947 174.591 175.510 0.047 0.000 1.092 108 N CA -0.176 52.911 53.050 0.062 0.000 0.890 108 N CB 1.944 40.468 38.487 0.062 0.000 1.466 108 N HN 0.782 nan 8.380 nan 0.000 0.507 109 M N 1.788 121.407 119.600 0.031 0.000 2.326 109 M HA 0.471 4.945 4.480 -0.010 0.000 0.306 109 M C -1.473 174.804 176.300 -0.039 0.000 1.054 109 M CA -0.491 54.793 55.300 -0.027 0.000 0.922 109 M CB 1.325 33.822 32.600 -0.172 0.000 1.632 109 M HN 0.386 nan 8.290 nan 0.000 0.436 110 Q N 2.870 122.630 119.800 -0.066 0.000 2.180 110 Q HA 0.628 4.962 4.340 -0.010 0.000 0.241 110 Q C -1.002 174.749 176.000 -0.416 0.000 0.970 110 Q CA -0.472 55.149 55.803 -0.302 0.000 0.919 110 Q CB 1.568 30.145 28.738 -0.270 0.000 1.222 110 Q HN 0.643 nan 8.270 nan 0.000 0.482 111 R N 0.478 120.516 120.500 -0.771 0.000 2.533 111 R HA 0.417 4.750 4.340 -0.010 0.000 0.288 111 R C -1.810 174.056 176.300 -0.724 0.000 1.039 111 R CA -0.449 55.190 56.100 -0.768 0.000 0.909 111 R CB 0.942 30.739 30.300 -0.838 0.000 1.195 111 R HN 0.644 nan 8.270 nan 0.000 0.438 112 W N 4.707 125.888 121.300 -0.199 0.000 2.529 112 W HA 0.437 5.091 4.660 -0.010 0.000 0.321 112 W C -0.086 176.463 176.519 0.050 0.000 1.047 112 W CA -0.464 56.883 57.345 0.003 0.000 1.216 112 W CB 1.489 30.982 29.460 0.055 0.000 1.357 112 W HN 0.328 nan 8.180 nan 0.000 0.489 113 K N 3.059 123.633 120.400 0.290 0.000 2.375 113 K HA 0.788 5.101 4.320 -0.010 0.000 0.249 113 K C -1.932 174.758 176.600 0.150 0.000 0.942 113 K CA -0.881 55.521 56.287 0.192 0.000 0.806 113 K CB 2.349 34.999 32.500 0.250 0.000 1.227 113 K HN 0.485 nan 8.250 nan 0.000 0.430 114 I N 1.678 122.287 120.570 0.065 0.000 2.465 114 I HA 0.567 4.731 4.170 -0.010 0.000 0.291 114 I C -1.703 174.442 176.117 0.047 0.000 1.014 114 I CA -0.479 60.872 61.300 0.085 0.000 1.093 114 I CB 1.919 39.977 38.000 0.097 0.000 1.267 114 I HN 0.811 nan 8.210 nan 0.000 0.431 115 A N 9.083 131.954 122.820 0.084 0.000 2.569 115 A HA 0.747 5.061 4.320 -0.010 0.000 0.282 115 A C -2.903 174.766 177.584 0.143 0.000 1.165 115 A CA -1.185 50.920 52.037 0.112 0.000 0.747 115 A CB 0.631 19.675 19.000 0.075 0.000 1.215 115 A HN 0.463 nan 8.150 nan 0.000 0.431 116 P HA 0.394 nan 4.420 nan 0.000 0.272 116 P C -0.986 176.432 177.300 0.197 0.000 1.230 116 P CA 0.287 63.499 63.100 0.186 0.000 0.788 116 P CB 0.976 32.940 31.700 0.441 0.000 0.949 117 D N -0.461 119.940 120.400 0.001 0.000 2.837 117 D HA 0.618 5.252 4.640 -0.010 0.000 0.220 117 D C -1.487 174.824 176.300 0.020 0.000 1.236 117 D CA -0.757 53.238 54.000 -0.008 0.000 0.838 117 D CB 0.921 41.686 40.800 -0.057 0.000 1.647 117 D HN 0.519 nan 8.370 nan 0.000 0.486 118 W N 0.928 122.204 121.300 -0.039 0.000 3.083 118 W HA 0.751 5.405 4.660 -0.009 0.000 0.333 118 W C -2.039 174.425 176.519 -0.091 0.000 1.217 118 W CA -0.837 56.489 57.345 -0.032 0.000 1.170 118 W CB 1.559 31.140 29.460 0.201 0.000 1.437 118 W HN 0.407 nan 8.180 nan 0.000 0.557 119 D N 1.418 121.882 120.400 0.108 0.000 2.990 119 D HA 0.491 5.125 4.640 -0.010 0.000 0.227 119 D C -1.856 174.610 176.300 0.278 0.000 1.249 119 D CA -0.432 53.611 54.000 0.071 0.000 0.891 119 D CB 2.471 43.248 40.800 -0.039 0.000 1.647 119 D HN 0.945 nan 8.370 nan 0.000 0.530 120 V N 1.843 121.989 119.914 0.387 0.000 2.733 120 V HA 0.572 4.686 4.120 -0.010 0.000 0.306 120 V C -0.905 175.376 176.094 0.311 0.000 1.084 120 V CA -0.923 61.660 62.300 0.471 0.000 0.905 120 V CB 1.814 34.004 31.823 0.612 0.000 1.010 120 V HN 0.563 nan 8.190 nan 0.000 0.424 121 K N 3.916 124.455 120.400 0.231 0.000 2.379 121 K HA 0.311 4.625 4.320 -0.010 0.000 0.284 121 K C -0.184 176.499 176.600 0.137 0.000 1.044 121 K CA -0.418 55.960 56.287 0.152 0.000 0.974 121 K CB 1.273 33.839 32.500 0.110 0.000 0.962 121 K HN 0.755 nan 8.250 nan 0.000 0.474 122 L N 3.077 124.374 121.223 0.123 0.000 2.269 122 L HA 0.107 4.441 4.340 -0.010 0.000 0.200 122 L C 0.981 177.890 176.870 0.066 0.000 1.069 122 L CA 1.195 56.095 54.840 0.099 0.000 0.804 122 L CB -0.025 42.104 42.059 0.116 0.000 0.987 122 L HN 0.997 nan 8.230 nan 0.000 0.468 123 T N -6.710 107.878 114.554 0.058 0.000 2.754 123 T HA 0.230 4.574 4.350 -0.010 0.000 0.296 123 T C 0.298 175.006 174.700 0.013 0.000 1.205 123 T CA -0.509 61.613 62.100 0.037 0.000 1.009 123 T CB 0.689 69.585 68.868 0.046 0.000 1.368 123 T HN -0.148 nan 8.240 nan 0.000 0.509 124 D N 0.457 120.856 120.400 -0.002 0.000 2.190 124 D HA -0.059 4.575 4.640 -0.010 0.000 0.200 124 D C 1.066 177.323 176.300 -0.072 0.000 0.992 124 D CA 1.473 55.458 54.000 -0.025 0.000 0.854 124 D CB -0.004 40.782 40.800 -0.023 0.000 0.936 124 D HN 0.592 nan 8.370 nan 0.000 0.462 125 D N -0.906 119.426 120.400 -0.114 0.000 2.449 125 D HA 0.109 4.743 4.640 -0.010 0.000 0.210 125 D C 0.195 176.301 176.300 -0.325 0.000 1.094 125 D CA -0.201 53.621 54.000 -0.296 0.000 0.846 125 D CB 1.147 41.645 40.800 -0.502 0.000 1.003 125 D HN 0.126 nan 8.370 nan 0.000 0.504 126 L N 1.015 122.190 121.223 -0.079 0.000 2.385 126 L HA 0.456 4.790 4.340 -0.010 0.000 0.273 126 L C -1.040 175.882 176.870 0.087 0.000 0.990 126 L CA -0.425 54.450 54.840 0.059 0.000 0.821 126 L CB 1.792 43.968 42.059 0.195 0.000 1.279 126 L HN -0.305 nan 8.230 nan 0.000 0.412 127 R N 3.790 124.358 120.500 0.114 0.000 2.795 127 R HA 0.509 4.843 4.340 -0.010 0.000 0.275 127 R C -1.666 174.780 176.300 0.242 0.000 0.981 127 R CA -0.738 55.455 56.100 0.155 0.000 0.917 127 R CB 2.297 32.650 30.300 0.089 0.000 1.202 127 R HN 0.551 nan 8.270 nan 0.000 0.469 128 F N 3.213 123.251 119.950 0.147 0.000 2.427 128 F HA 0.436 4.957 4.527 -0.010 0.000 0.346 128 F C -0.926 175.009 175.800 0.225 0.000 1.120 128 F CA -0.576 57.539 58.000 0.192 0.000 1.033 128 F CB 0.825 39.961 39.000 0.226 0.000 1.126 128 F HN 0.622 nan 8.300 nan 0.000 0.462 129 N N 3.235 121.613 118.700 -0.538 0.000 2.647 129 N HA 0.913 5.646 4.740 -0.010 0.000 0.266 129 N C -0.826 174.067 175.510 -1.027 0.000 1.373 129 N CA -0.616 51.996 53.050 -0.730 0.000 0.807 129 N CB 1.786 40.033 38.487 -0.399 0.000 1.513 129 N HN 0.899 nan 8.380 nan 0.000 0.505 130 G N -2.253 105.685 108.800 -1.437 0.000 2.349 130 G HA2 0.487 4.441 3.960 -0.010 0.000 0.294 130 G HA3 0.487 4.441 3.960 -0.010 0.000 0.294 130 G C -2.178 171.800 174.900 -1.537 0.000 1.380 130 G CA -1.003 43.285 45.100 -1.354 0.000 0.811 130 G HN 0.738 nan 8.290 nan 0.000 0.519 131 W N -1.283 119.507 121.300 -0.849 0.000 3.003 131 W HA 0.842 5.496 4.660 -0.010 0.000 0.362 131 W C -2.008 174.439 176.519 -0.120 0.000 1.213 131 W CA -1.145 55.906 57.345 -0.491 0.000 1.157 131 W CB 1.452 30.751 29.460 -0.269 0.000 1.493 131 W HN 0.843 nan 8.180 nan 0.000 0.589 132 L N 1.985 123.430 121.223 0.370 0.000 2.513 132 L HA 0.598 4.932 4.340 -0.010 0.000 0.261 132 L C -1.278 175.815 176.870 0.372 0.000 0.945 132 L CA -0.226 54.782 54.840 0.281 0.000 0.848 132 L CB 2.202 44.441 42.059 0.300 0.000 1.334 132 L HN 0.583 nan 8.230 nan 0.000 0.407 133 S N 5.010 120.878 115.700 0.279 0.000 2.536 133 S HA 0.796 5.260 4.470 -0.010 0.000 0.298 133 S C -0.569 173.855 174.600 -0.292 0.000 1.083 133 S CA -0.612 57.555 58.200 -0.055 0.000 0.995 133 S CB 2.246 65.321 63.200 -0.209 0.000 1.058 133 S HN 0.631 nan 8.310 nan 0.000 0.488 134 M N 2.596 121.962 119.600 -0.391 0.000 2.326 134 M HA 0.509 4.983 4.480 -0.010 0.000 0.306 134 M C -1.840 174.239 176.300 -0.369 0.000 1.054 134 M CA -0.315 54.829 55.300 -0.260 0.000 0.922 134 M CB 1.605 34.186 32.600 -0.032 0.000 1.632 134 M HN 0.662 nan 8.290 nan 0.000 0.436 135 Y N 0.787 121.160 120.300 0.122 0.000 2.462 135 Y HA 0.633 5.177 4.550 -0.010 0.000 0.346 135 Y C -0.476 175.447 175.900 0.038 0.000 0.976 135 Y CA -1.064 57.067 58.100 0.053 0.000 1.044 135 Y CB 1.933 40.426 38.460 0.055 0.000 1.230 135 Y HN 0.425 nan 8.280 nan 0.000 0.455 136 K N 2.547 123.038 120.400 0.152 0.000 2.358 136 K HA 0.551 4.865 4.320 -0.010 0.000 0.260 136 K C -1.850 174.745 176.600 -0.008 0.000 0.956 136 K CA -0.411 55.955 56.287 0.131 0.000 0.834 136 K CB 0.588 33.174 32.500 0.143 0.000 1.102 136 K HN 0.424 nan 8.250 nan 0.000 0.431 137 F N 2.164 122.164 119.950 0.083 0.000 2.397 137 F HA 0.525 5.046 4.527 -0.010 0.000 0.331 137 F C 1.055 176.879 175.800 0.040 0.000 1.090 137 F CA -0.083 57.919 58.000 0.004 0.000 1.065 137 F CB 1.991 40.931 39.000 -0.101 0.000 1.184 137 F HN 0.708 nan 8.300 nan 0.000 0.499 138 A N 2.103 125.034 122.820 0.185 0.000 1.921 138 A HA 0.179 4.493 4.320 -0.010 0.000 0.202 138 A C 1.206 178.858 177.584 0.114 0.000 1.721 138 A CA 0.260 52.396 52.037 0.166 0.000 1.025 138 A CB -0.272 18.880 19.000 0.254 0.000 1.060 138 A HN 0.743 nan 8.150 nan 0.000 0.535 139 N N 0.086 118.839 118.700 0.089 0.000 2.418 139 N HA 0.049 4.783 4.740 -0.010 0.000 0.199 139 N C -0.251 175.280 175.510 0.036 0.000 1.044 139 N CA 0.834 53.923 53.050 0.066 0.000 0.943 139 N CB 0.284 38.820 38.487 0.082 0.000 1.154 139 N HN 0.146 nan 8.380 nan 0.000 0.467 140 D N 1.164 121.570 120.400 0.010 0.000 3.072 140 D HA 0.146 4.780 4.640 -0.010 0.000 0.250 140 D C 0.892 177.182 176.300 -0.017 0.000 1.304 140 D CA 0.007 54.006 54.000 -0.002 0.000 0.861 140 D CB 0.154 40.952 40.800 -0.004 0.000 1.062 140 D HN 0.269 nan 8.370 nan 0.000 0.481 141 L N -0.144 121.080 121.223 0.001 0.000 2.187 141 L HA -0.205 4.128 4.340 -0.010 0.000 0.213 141 L C 1.826 178.711 176.870 0.025 0.000 1.100 141 L CA 0.905 55.750 54.840 0.009 0.000 0.765 141 L CB -0.185 41.890 42.059 0.026 0.000 0.904 141 L HN 0.035 nan 8.230 nan 0.000 0.437 142 N N -1.048 117.665 118.700 0.022 0.000 2.333 142 N HA -0.116 4.618 4.740 -0.010 0.000 0.178 142 N C 1.942 177.458 175.510 0.010 0.000 1.018 142 N CA 1.428 54.501 53.050 0.039 0.000 0.882 142 N CB 0.088 38.597 38.487 0.036 0.000 0.984 142 N HN 0.286 nan 8.380 nan 0.000 0.434 143 T N -2.906 111.627 114.554 -0.035 0.000 2.976 143 T HA 0.021 4.364 4.350 -0.010 0.000 0.257 143 T C 1.925 176.571 174.700 -0.090 0.000 1.051 143 T CA 1.227 63.264 62.100 -0.105 0.000 1.141 143 T CB -0.614 68.160 68.868 -0.157 0.000 0.881 143 T HN -0.067 nan 8.240 nan 0.000 0.461 144 T N 0.379 114.891 114.554 -0.071 0.000 2.821 144 T HA 0.242 4.586 4.350 -0.010 0.000 0.267 144 T C 1.568 176.292 174.700 0.040 0.000 1.046 144 T CA 1.602 63.627 62.100 -0.125 0.000 1.139 144 T CB -1.016 67.726 68.868 -0.210 0.000 0.871 144 T HN 0.886 nan 8.240 nan 0.000 0.454 145 G N 0.028 108.875 108.800 0.078 0.000 2.143 145 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.248 145 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.248 145 G C 0.015 174.990 174.900 0.124 0.000 0.991 145 G CA 0.213 45.386 45.100 0.122 0.000 0.689 145 G HN 0.501 nan 8.290 nan 0.000 0.522 146 Y N 0.374 120.592 120.300 -0.138 0.000 2.295 146 Y HA 0.634 5.178 4.550 -0.010 0.000 0.331 146 Y C 0.961 176.751 175.900 -0.183 0.000 1.311 146 Y CA -0.126 57.829 58.100 -0.241 0.000 1.430 146 Y CB 0.890 39.018 38.460 -0.553 0.000 1.339 146 Y HN 0.434 nan 8.280 nan 0.000 0.552 147 A N 0.372 123.152 122.820 -0.067 0.000 2.295 147 A HA 0.323 4.636 4.320 -0.010 0.000 0.318 147 A C 0.422 177.962 177.584 -0.074 0.000 1.134 147 A CA -0.242 51.749 52.037 -0.076 0.000 0.827 147 A CB 0.144 19.093 19.000 -0.084 0.000 1.136 147 A HN 0.813 nan 8.150 nan 0.000 0.493 148 D N -0.144 120.226 120.400 -0.050 0.000 2.312 148 D HA 0.048 4.681 4.640 -0.010 0.000 0.211 148 D C 0.280 176.616 176.300 0.059 0.000 0.964 148 D CA 1.428 55.450 54.000 0.036 0.000 0.877 148 D CB -0.080 40.723 40.800 0.005 0.000 0.924 148 D HN 0.281 nan 8.370 nan 0.000 0.515 149 T N -0.885 113.575 114.554 -0.157 0.000 2.923 149 T HA 0.608 4.951 4.350 -0.010 0.000 0.311 149 T C -0.831 173.656 174.700 -0.355 0.000 1.183 149 T CA -1.083 60.844 62.100 -0.288 0.000 1.020 149 T CB 2.726 71.137 68.868 -0.762 0.000 1.165 149 T HN 0.371 nan 8.240 nan 0.000 0.482 150 R N 0.089 120.607 120.500 0.029 0.000 2.710 150 R HA 0.829 5.163 4.340 -0.010 0.000 0.270 150 R C -2.238 174.271 176.300 0.350 0.000 1.021 150 R CA -0.794 55.425 56.100 0.198 0.000 0.889 150 R CB 1.087 31.558 30.300 0.285 0.000 1.243 150 R HN 0.415 nan 8.270 nan 0.000 0.464 151 V N 0.832 120.938 119.914 0.321 0.000 2.914 151 V HA 0.647 4.761 4.120 -0.010 0.000 0.314 151 V C -0.750 175.455 176.094 0.184 0.000 1.084 151 V CA -0.712 61.716 62.300 0.214 0.000 0.963 151 V CB 1.815 33.743 31.823 0.175 0.000 1.025 151 V HN 0.904 nan 8.190 nan 0.000 0.432 152 E N 0.864 121.157 120.200 0.155 0.000 2.347 152 E HA 0.572 4.916 4.350 -0.010 0.000 0.285 152 E C -1.693 174.879 176.600 -0.045 0.000 0.925 152 E CA -0.307 56.147 56.400 0.090 0.000 0.779 152 E CB 2.515 32.456 29.700 0.402 0.000 1.233 152 E HN 0.753 nan 8.360 nan 0.000 0.414 153 T N 2.451 116.765 114.554 -0.400 0.000 2.883 153 T HA 0.479 4.823 4.350 -0.010 0.000 0.301 153 T C -1.789 172.439 174.700 -0.788 0.000 1.158 153 T CA -0.514 61.201 62.100 -0.642 0.000 1.007 153 T CB 1.709 70.436 68.868 -0.235 0.000 1.186 153 T HN 0.543 nan 8.240 nan 0.000 0.499 154 E N 1.331 120.907 120.200 -1.039 0.000 2.291 154 E HA 0.565 4.909 4.350 -0.010 0.000 0.276 154 E C -1.728 174.558 176.600 -0.524 0.000 0.896 154 E CA -0.576 55.512 56.400 -0.520 0.000 0.774 154 E CB 1.950 31.475 29.700 -0.293 0.000 1.227 154 E HN 0.582 nan 8.360 nan 0.000 0.413 155 T N 2.383 116.853 114.554 -0.142 0.000 3.193 155 T HA 0.739 5.082 4.350 -0.010 0.000 0.332 155 T C -0.754 174.047 174.700 0.167 0.000 1.208 155 T CA 0.313 62.376 62.100 -0.063 0.000 1.080 155 T CB 1.165 70.136 68.868 0.172 0.000 1.180 155 T HN 0.747 nan 8.240 nan 0.000 0.469 156 G N 2.795 111.670 108.800 0.125 0.000 2.435 156 G HA2 0.539 4.492 3.960 -0.010 0.000 0.296 156 G HA3 0.539 4.492 3.960 -0.010 0.000 0.296 156 G C -2.438 172.629 174.900 0.277 0.000 1.240 156 G CA -0.628 44.637 45.100 0.274 0.000 0.872 156 G HN 0.718 nan 8.290 nan 0.000 0.480 157 L N 0.633 122.004 121.223 0.247 0.000 2.342 157 L HA 0.717 5.051 4.340 -0.010 0.000 0.271 157 L C -0.062 176.913 176.870 0.176 0.000 1.008 157 L CA -0.712 54.270 54.840 0.235 0.000 0.818 157 L CB 1.864 44.057 42.059 0.223 0.000 1.296 157 L HN 0.707 nan 8.230 nan 0.000 0.427 158 Q N 2.310 122.203 119.800 0.155 0.000 2.310 158 Q HA 0.329 4.663 4.340 -0.010 0.000 0.270 158 Q C -2.034 174.049 176.000 0.138 0.000 1.025 158 Q CA -0.605 55.275 55.803 0.129 0.000 0.772 158 Q CB 1.721 30.493 28.738 0.055 0.000 1.253 158 Q HN 0.616 nan 8.270 nan 0.000 0.450 159 Y N 2.173 122.466 120.300 -0.011 0.000 2.331 159 Y HA 0.398 4.941 4.550 -0.010 0.000 0.338 159 Y C -0.831 174.960 175.900 -0.182 0.000 0.992 159 Y CA -0.303 57.705 58.100 -0.154 0.000 1.121 159 Y CB 1.911 40.190 38.460 -0.302 0.000 1.184 159 Y HN 0.497 nan 8.280 nan 0.000 0.469 160 T N 7.861 122.007 114.554 -0.681 0.000 2.770 160 T HA 0.206 4.549 4.350 -0.010 0.000 0.297 160 T C 0.494 174.928 174.700 -0.443 0.000 0.997 160 T CA -0.233 61.655 62.100 -0.354 0.000 0.949 160 T CB 0.222 68.965 68.868 -0.209 0.000 0.941 160 T HN 0.596 nan 8.240 nan 0.000 0.457 161 F N 2.329 122.251 119.950 -0.047 0.000 2.149 161 F HA 0.129 4.651 4.527 -0.010 0.000 0.294 161 F C 1.773 177.582 175.800 0.015 0.000 1.095 161 F CA 0.446 58.480 58.000 0.056 0.000 1.276 161 F CB 0.233 39.322 39.000 0.150 0.000 1.023 161 F HN 0.609 nan 8.300 nan 0.000 0.480 162 N N -1.154 117.674 118.700 0.214 0.000 3.575 162 N HA 0.061 4.795 4.740 -0.010 0.000 0.343 162 N C -0.176 175.385 175.510 0.084 0.000 1.574 162 N CA -0.427 52.692 53.050 0.114 0.000 0.832 162 N CB 0.623 39.181 38.487 0.119 0.000 2.151 162 N HN -0.186 nan 8.380 nan 0.000 0.552 163 E N -0.040 120.198 120.200 0.063 0.000 2.427 163 E HA 0.075 4.419 4.350 -0.010 0.000 0.196 163 E C 0.826 177.463 176.600 0.062 0.000 1.028 163 E CA 1.277 57.706 56.400 0.049 0.000 0.864 163 E CB -0.131 29.590 29.700 0.035 0.000 0.813 163 E HN 0.526 nan 8.360 nan 0.000 0.514 164 T N -0.559 114.042 114.554 0.079 0.000 3.034 164 T HA 0.206 4.550 4.350 -0.010 0.000 0.248 164 T C 0.312 175.072 174.700 0.100 0.000 1.040 164 T CA 0.082 62.230 62.100 0.080 0.000 1.107 164 T CB 0.573 69.482 68.868 0.067 0.000 0.932 164 T HN -0.110 nan 8.240 nan 0.000 0.474 165 V N 1.309 121.301 119.914 0.131 0.000 2.709 165 V HA 0.866 4.980 4.120 -0.010 0.000 0.308 165 V C -0.890 175.390 176.094 0.311 0.000 1.062 165 V CA -0.995 61.403 62.300 0.163 0.000 0.901 165 V CB 1.627 33.488 31.823 0.063 0.000 1.003 165 V HN 0.389 nan 8.190 nan 0.000 0.425 166 A N 3.957 126.974 122.820 0.327 0.000 2.556 166 A HA 0.974 5.288 4.320 -0.010 0.000 0.294 166 A C -1.876 175.959 177.584 0.417 0.000 1.091 166 A CA -0.570 51.703 52.037 0.395 0.000 0.704 166 A CB 1.985 21.103 19.000 0.196 0.000 1.300 166 A HN 0.962 nan 8.150 nan 0.000 0.406 167 L N 0.367 121.865 121.223 0.458 0.000 2.381 167 L HA 0.834 5.168 4.340 -0.010 0.000 0.268 167 L C -0.584 176.461 176.870 0.291 0.000 0.997 167 L CA -0.243 54.837 54.840 0.399 0.000 0.818 167 L CB 1.847 44.217 42.059 0.519 0.000 1.310 167 L HN 0.746 nan 8.230 nan 0.000 0.416 168 R N 3.772 124.443 120.500 0.285 0.000 2.513 168 R HA 0.748 5.082 4.340 -0.010 0.000 0.301 168 R C -1.314 175.164 176.300 0.297 0.000 0.968 168 R CA -0.877 55.376 56.100 0.256 0.000 0.872 168 R CB 2.121 32.544 30.300 0.205 0.000 1.177 168 R HN 0.558 nan 8.270 nan 0.000 0.444 169 V N 0.269 120.325 119.914 0.237 0.000 2.495 169 V HA 0.627 4.741 4.120 -0.010 0.000 0.298 169 V C -0.727 175.502 176.094 0.224 0.000 1.031 169 V CA -0.809 61.625 62.300 0.223 0.000 0.871 169 V CB 1.856 33.785 31.823 0.177 0.000 0.988 169 V HN 0.661 nan 8.190 nan 0.000 0.432 170 N N 2.745 121.585 118.700 0.234 0.000 2.238 170 N HA 0.387 5.121 4.740 -0.010 0.000 0.302 170 N C -1.435 174.218 175.510 0.239 0.000 1.072 170 N CA -0.391 52.792 53.050 0.222 0.000 0.792 170 N CB 2.437 41.045 38.487 0.202 0.000 1.425 170 N HN 0.966 nan 8.380 nan 0.000 0.478 171 Y N 1.499 121.871 120.300 0.119 0.000 2.319 171 Y HA 0.300 4.844 4.550 -0.010 0.000 0.328 171 Y C -0.950 175.014 175.900 0.107 0.000 1.133 171 Y CA -0.331 57.833 58.100 0.106 0.000 1.265 171 Y CB 0.524 39.035 38.460 0.085 0.000 1.218 171 Y HN 0.527 nan 8.280 nan 0.000 0.508 172 Y N 7.259 127.149 120.300 -0.684 0.000 2.409 172 Y HA 0.635 5.179 4.550 -0.010 0.000 0.343 172 Y C -2.055 173.451 175.900 -0.657 0.000 0.973 172 Y CA -1.222 56.575 58.100 -0.505 0.000 1.064 172 Y CB 1.407 39.733 38.460 -0.222 0.000 1.207 172 Y HN 0.766 nan 8.280 nan 0.000 0.452 173 L N 5.354 125.917 121.223 -1.100 0.000 2.422 173 L HA 0.600 4.934 4.340 -0.010 0.000 0.264 173 L C -1.673 174.714 176.870 -0.806 0.000 0.984 173 L CA -0.423 53.965 54.840 -0.754 0.000 0.819 173 L CB 2.131 43.983 42.059 -0.345 0.000 1.330 173 L HN 0.797 nan 8.230 nan 0.000 0.410 174 E N 4.175 124.120 120.200 -0.424 0.000 2.263 174 E HA 0.470 4.814 4.350 -0.010 0.000 0.268 174 E C -1.540 174.941 176.600 -0.199 0.000 0.884 174 E CA -0.818 55.504 56.400 -0.131 0.000 0.766 174 E CB 1.712 31.532 29.700 0.200 0.000 1.196 174 E HN 0.493 nan 8.360 nan 0.000 0.416 175 R N 2.117 122.459 120.500 -0.263 0.000 2.502 175 R HA 0.443 4.777 4.340 -0.010 0.000 0.300 175 R C -0.667 175.353 176.300 -0.466 0.000 0.984 175 R CA -0.672 55.144 56.100 -0.474 0.000 0.882 175 R CB 2.089 32.280 30.300 -0.181 0.000 1.180 175 R HN 0.607 nan 8.270 nan 0.000 0.444 176 G N 3.054 111.228 108.800 -1.042 0.000 2.415 176 G HA2 0.702 4.656 3.960 -0.010 0.000 0.327 176 G HA3 0.702 4.656 3.960 -0.010 0.000 0.327 176 G C -0.944 173.896 174.900 -0.099 0.000 1.182 176 G CA -0.368 44.447 45.100 -0.475 0.000 0.924 176 G HN 0.443 nan 8.290 nan 0.000 0.470 177 F N -0.702 119.158 119.950 -0.151 0.000 2.703 177 F HA 0.504 5.025 4.527 -0.010 0.000 0.308 177 F C -1.298 174.481 175.800 -0.034 0.000 1.126 177 F CA -1.757 56.191 58.000 -0.085 0.000 0.959 177 F CB 1.152 40.111 39.000 -0.068 0.000 1.297 177 F HN 0.267 nan 8.300 nan 0.000 0.441 178 N N 3.206 121.920 118.700 0.023 0.000 2.457 178 N HA 0.326 5.059 4.740 -0.010 0.000 0.250 178 N C 0.293 175.827 175.510 0.040 0.000 0.982 178 N CA -0.419 52.600 53.050 -0.052 0.000 0.941 178 N CB 1.959 40.413 38.487 -0.055 0.000 1.120 178 N HN 0.835 nan 8.380 nan 0.000 0.505 179 M N -0.274 119.325 119.600 -0.002 0.000 2.557 179 M HA -0.052 4.422 4.480 -0.010 0.000 0.259 179 M C 0.260 176.583 176.300 0.037 0.000 1.086 179 M CA 0.883 56.225 55.300 0.071 0.000 1.096 179 M CB 0.050 32.691 32.600 0.067 0.000 1.424 179 M HN 0.290 nan 8.290 nan 0.000 0.488 180 D N 0.542 120.948 120.400 0.009 0.000 2.359 180 D HA 0.054 4.688 4.640 -0.010 0.000 0.230 180 D C -0.170 176.124 176.300 -0.010 0.000 1.118 180 D CA -0.041 53.961 54.000 0.002 0.000 0.844 180 D CB 1.030 41.830 40.800 -0.001 0.000 1.059 180 D HN -0.049 nan 8.370 nan 0.000 0.493 181 D N 1.491 121.887 120.400 -0.007 0.000 2.378 181 D HA -0.125 4.509 4.640 -0.010 0.000 0.227 181 D C 1.581 177.861 176.300 -0.033 0.000 1.012 181 D CA 0.702 54.688 54.000 -0.022 0.000 0.905 181 D CB 0.269 41.060 40.800 -0.014 0.000 0.895 181 D HN 0.350 nan 8.370 nan 0.000 0.532 182 S N -1.148 114.539 115.700 -0.021 0.000 2.603 182 S HA 0.032 4.496 4.470 -0.010 0.000 0.229 182 S C 0.732 175.309 174.600 -0.039 0.000 0.972 182 S CA -0.184 58.006 58.200 -0.016 0.000 0.935 182 S CB 0.047 63.248 63.200 0.002 0.000 0.769 182 S HN 0.122 nan 8.310 nan 0.000 0.536 183 R N -0.542 119.910 120.500 -0.080 0.000 2.905 183 R HA 0.699 5.033 4.340 -0.010 0.000 0.260 183 R C -0.187 175.971 176.300 -0.238 0.000 1.086 183 R CA -0.919 55.086 56.100 -0.158 0.000 0.978 183 R CB 0.734 30.973 30.300 -0.101 0.000 1.215 183 R HN 0.069 nan 8.270 nan 0.000 0.480 184 N N -0.783 117.680 118.700 -0.395 0.000 2.457 184 N HA -0.157 4.577 4.740 -0.010 0.000 0.235 184 N C -0.977 173.998 175.510 -0.893 0.000 1.657 184 N CA 0.065 52.594 53.050 -0.869 0.000 3.296 184 N CB -0.964 36.859 38.487 -1.107 0.000 1.509 184 N HN 0.578 nan 8.380 nan 0.000 1.132 185 N N 1.671 120.140 118.700 -0.385 0.000 2.454 185 N HA 0.333 5.067 4.740 -0.010 0.000 0.260 185 N C 0.923 176.423 175.510 -0.016 0.000 1.218 185 N CA 1.199 54.219 53.050 -0.049 0.000 0.904 185 N CB 0.268 38.827 38.487 0.119 0.000 1.065 185 N HN 0.614 nan 8.380 nan 0.000 0.462 186 G N 1.210 110.084 108.800 0.125 0.000 2.225 186 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.267 186 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.267 186 G C -0.164 174.769 174.900 0.056 0.000 1.024 186 G CA 0.056 45.275 45.100 0.197 0.000 0.784 186 G HN 0.653 nan 8.290 nan 0.000 0.507 187 E N -0.967 119.213 120.200 -0.034 0.000 2.404 187 E HA 0.574 4.917 4.350 -0.010 0.000 0.261 187 E C 0.239 176.767 176.600 -0.119 0.000 1.074 187 E CA 0.529 56.911 56.400 -0.029 0.000 0.917 187 E CB 0.464 30.211 29.700 0.079 0.000 0.965 187 E HN 0.971 nan 8.360 nan 0.000 0.433 188 F N -1.463 118.191 119.950 -0.494 0.000 2.769 188 F HA 0.530 5.051 4.527 -0.010 0.000 0.313 188 F C -1.416 173.688 175.800 -1.160 0.000 1.146 188 F CA -0.889 56.547 58.000 -0.939 0.000 0.934 188 F CB 1.392 40.016 39.000 -0.627 0.000 1.283 188 F HN 0.294 nan 8.300 nan 0.000 0.443 189 S N 1.280 116.196 115.700 -1.308 0.000 2.603 189 S HA 0.695 5.159 4.470 -0.010 0.000 0.274 189 S C -1.721 172.594 174.600 -0.476 0.000 1.168 189 S CA -0.246 57.391 58.200 -0.939 0.000 0.963 189 S CB 1.750 64.306 63.200 -1.074 0.000 1.078 189 S HN 0.933 nan 8.310 nan 0.000 0.477 190 T N 4.982 119.438 114.554 -0.164 0.000 2.812 190 T HA 0.551 4.895 4.350 -0.010 0.000 0.282 190 T C -1.135 173.525 174.700 -0.066 0.000 0.990 190 T CA -0.536 61.532 62.100 -0.053 0.000 0.960 190 T CB 1.440 70.376 68.868 0.113 0.000 0.948 190 T HN 0.682 nan 8.240 nan 0.000 0.438 191 Q N 2.241 122.013 119.800 -0.048 0.000 2.347 191 Q HA 0.633 4.967 4.340 -0.010 0.000 0.271 191 Q C -0.956 175.031 176.000 -0.021 0.000 1.064 191 Q CA -0.934 54.819 55.803 -0.084 0.000 0.800 191 Q CB 2.872 31.602 28.738 -0.013 0.000 1.304 191 Q HN 0.590 nan 8.270 nan 0.000 0.438 192 E N 1.286 121.451 120.200 -0.058 0.000 2.413 192 E HA 0.445 4.789 4.350 -0.010 0.000 0.277 192 E C -1.356 175.246 176.600 0.003 0.000 0.958 192 E CA -0.927 55.485 56.400 0.021 0.000 0.779 192 E CB 2.602 32.339 29.700 0.061 0.000 1.278 192 E HN 0.558 nan 8.360 nan 0.000 0.456 193 I N -0.214 120.396 120.570 0.066 0.000 2.359 193 I HA 0.424 4.588 4.170 -0.010 0.000 0.294 193 I C -0.846 175.303 176.117 0.052 0.000 0.987 193 I CA -0.280 61.077 61.300 0.096 0.000 1.225 193 I CB 0.702 38.784 38.000 0.137 0.000 1.366 193 I HN 0.321 nan 8.210 nan 0.000 0.466 194 R N 6.286 126.815 120.500 0.047 0.000 2.562 194 R HA 0.858 5.192 4.340 -0.010 0.000 0.298 194 R C -1.088 175.173 176.300 -0.065 0.000 0.961 194 R CA -1.005 55.053 56.100 -0.069 0.000 0.881 194 R CB 1.712 31.942 30.300 -0.117 0.000 1.159 194 R HN 0.803 nan 8.270 nan 0.000 0.450 195 A N 2.874 125.580 122.820 -0.189 0.000 2.386 195 A HA 0.745 5.058 4.320 -0.010 0.000 0.311 195 A C -1.580 175.894 177.584 -0.183 0.000 1.068 195 A CA -0.692 51.328 52.037 -0.028 0.000 0.743 195 A CB 1.143 20.182 19.000 0.065 0.000 1.258 195 A HN 0.642 nan 8.150 nan 0.000 0.429 196 Y N 0.468 120.861 120.300 0.155 0.000 2.462 196 Y HA 0.591 5.135 4.550 -0.010 0.000 0.346 196 Y C -0.372 175.635 175.900 0.177 0.000 0.976 196 Y CA -0.871 57.337 58.100 0.180 0.000 1.044 196 Y CB 2.212 40.736 38.460 0.108 0.000 1.230 196 Y HN 0.525 nan 8.280 nan 0.000 0.455 197 L N 6.294 127.711 121.223 0.324 0.000 2.502 197 L HA 0.567 4.901 4.340 -0.010 0.000 0.247 197 L C -2.768 174.246 176.870 0.241 0.000 1.180 197 L CA -2.104 52.888 54.840 0.253 0.000 0.956 197 L CB 0.563 42.732 42.059 0.183 0.000 1.282 197 L HN 0.267 nan 8.230 nan 0.000 0.470 198 P HA 0.187 nan 4.420 nan 0.000 0.271 198 P C -1.084 176.320 177.300 0.173 0.000 1.220 198 P CA 0.227 63.450 63.100 0.205 0.000 0.768 198 P CB 0.897 32.688 31.700 0.152 0.000 0.848 199 L N 3.087 124.413 121.223 0.171 0.000 2.365 199 L HA 0.519 4.853 4.340 -0.010 0.000 0.273 199 L C 0.096 177.046 176.870 0.134 0.000 1.000 199 L CA -0.348 54.576 54.840 0.140 0.000 0.819 199 L CB 2.249 44.390 42.059 0.136 0.000 1.284 199 L HN 0.221 nan 8.230 nan 0.000 0.418 200 T N 4.516 119.135 114.554 0.109 0.000 2.930 200 T HA 0.450 4.793 4.350 -0.010 0.000 0.313 200 T C -0.839 173.915 174.700 0.090 0.000 1.019 200 T CA -0.313 61.843 62.100 0.092 0.000 1.004 200 T CB 1.224 70.132 68.868 0.068 0.000 0.987 200 T HN 0.169 nan 8.240 nan 0.000 0.456 201 L N 3.688 124.980 121.223 0.116 0.000 2.415 201 L HA 0.559 4.892 4.340 -0.010 0.000 0.268 201 L C 1.010 177.969 176.870 0.148 0.000 0.984 201 L CA 0.740 55.654 54.840 0.123 0.000 0.853 201 L CB 0.231 42.365 42.059 0.126 0.000 1.215 201 L HN 0.930 nan 8.230 nan 0.000 0.419 202 G N 5.553 114.396 108.800 0.072 0.000 2.602 202 G HA2 -0.407 3.547 3.960 -0.010 0.000 0.310 202 G HA3 -0.407 3.547 3.960 -0.010 0.000 0.310 202 G C 0.788 175.634 174.900 -0.090 0.000 1.183 202 G CA 0.646 45.757 45.100 0.017 0.000 0.979 202 G HN 0.582 nan 8.290 nan 0.000 0.545 203 N N 1.812 120.365 118.700 -0.245 0.000 2.398 203 N HA 0.146 4.879 4.740 -0.010 0.000 0.188 203 N C 0.260 175.380 175.510 -0.651 0.000 1.122 203 N CA 0.586 53.276 53.050 -0.600 0.000 0.866 203 N CB -0.004 37.858 38.487 -1.042 0.000 0.970 203 N HN 0.660 nan 8.380 nan 0.000 0.462 204 H N -0.821 118.180 119.070 -0.116 0.000 2.458 204 H HA 0.441 4.991 4.556 -0.010 0.000 0.330 204 H C -0.335 174.963 175.328 -0.049 0.000 1.111 204 H CA -0.344 55.678 56.048 -0.043 0.000 1.245 204 H CB 1.174 31.023 29.762 0.145 0.000 1.456 204 H HN -0.175 nan 8.280 nan 0.000 0.488 205 S N 2.488 118.186 115.700 -0.004 0.000 2.605 205 S HA 0.395 4.859 4.470 -0.010 0.000 0.308 205 S C -0.908 173.767 174.600 0.124 0.000 1.113 205 S CA -0.816 57.439 58.200 0.091 0.000 1.049 205 S CB 1.548 64.826 63.200 0.129 0.000 1.001 205 S HN 0.447 nan 8.310 nan 0.000 0.480 206 V N 3.114 123.170 119.914 0.236 0.000 2.531 206 V HA 0.854 4.968 4.120 -0.010 0.000 0.301 206 V C -0.615 175.670 176.094 0.319 0.000 1.034 206 V CA -0.076 62.409 62.300 0.308 0.000 0.865 206 V CB 1.642 33.655 31.823 0.318 0.000 0.995 206 V HN 0.940 nan 8.190 nan 0.000 0.424 207 T N 7.596 122.404 114.554 0.423 0.000 2.930 207 T HA 0.622 4.966 4.350 -0.010 0.000 0.313 207 T C -3.031 171.930 174.700 0.436 0.000 1.019 207 T CA -1.796 60.550 62.100 0.410 0.000 1.004 207 T CB 1.746 70.864 68.868 0.416 0.000 0.987 207 T HN 0.602 nan 8.240 nan 0.000 0.456 208 P HA 0.318 nan 4.420 nan 0.000 0.271 208 P C -1.268 176.178 177.300 0.244 0.000 1.216 208 P CA -0.004 63.206 63.100 0.182 0.000 0.771 208 P CB -0.057 31.722 31.700 0.131 0.000 0.864 209 Y N -1.043 119.322 120.300 0.108 0.000 2.625 209 Y HA 0.856 5.400 4.550 -0.010 0.000 0.338 209 Y C -0.811 175.064 175.900 -0.041 0.000 1.123 209 Y CA -1.146 56.939 58.100 -0.026 0.000 1.046 209 Y CB 1.226 39.610 38.460 -0.126 0.000 1.299 209 Y HN 0.373 nan 8.280 nan 0.000 0.464 210 T N 1.051 115.670 114.554 0.108 0.000 2.900 210 T HA 0.626 4.970 4.350 -0.010 0.000 0.303 210 T C -1.659 173.072 174.700 0.051 0.000 1.142 210 T CA -0.975 61.179 62.100 0.090 0.000 1.007 210 T CB 1.260 70.166 68.868 0.064 0.000 1.156 210 T HN 0.825 nan 8.240 nan 0.000 0.490 211 R N 2.972 123.521 120.500 0.082 0.000 2.494 211 R HA 0.643 4.977 4.340 -0.010 0.000 0.305 211 R C -0.853 175.491 176.300 0.072 0.000 0.959 211 R CA -0.765 55.355 56.100 0.033 0.000 0.864 211 R CB 1.651 31.959 30.300 0.013 0.000 1.159 211 R HN 0.497 nan 8.270 nan 0.000 0.446 212 I N 1.627 122.233 120.570 0.060 0.000 2.339 212 I HA 0.250 4.414 4.170 -0.010 0.000 0.290 212 I C 0.914 177.078 176.117 0.078 0.000 0.994 212 I CA -0.419 60.925 61.300 0.074 0.000 1.191 212 I CB 1.923 39.961 38.000 0.064 0.000 1.343 212 I HN 0.683 nan 8.210 nan 0.000 0.458 213 G N 5.210 114.067 108.800 0.094 0.000 2.353 213 G HA2 0.238 4.191 3.960 -0.010 0.000 0.239 213 G HA3 0.238 4.191 3.960 -0.010 0.000 0.239 213 G C 0.409 175.355 174.900 0.076 0.000 1.295 213 G CA -0.154 44.998 45.100 0.086 0.000 0.884 213 G HN 0.452 nan 8.290 nan 0.000 0.537 214 L N 1.113 122.377 121.223 0.070 0.000 2.453 214 L HA 0.421 4.755 4.340 -0.010 0.000 0.190 214 L C 0.632 177.548 176.870 0.076 0.000 1.093 214 L CA 1.181 56.071 54.840 0.083 0.000 0.834 214 L CB -0.267 41.858 42.059 0.110 0.000 1.090 214 L HN 0.694 nan 8.230 nan 0.000 0.489 215 D N -1.345 119.094 120.400 0.065 0.000 2.769 215 D HA 0.480 5.114 4.640 -0.010 0.000 0.219 215 D C -1.045 175.276 176.300 0.034 0.000 1.245 215 D CA -0.469 53.576 54.000 0.074 0.000 0.801 215 D CB 1.547 42.410 40.800 0.106 0.000 1.598 215 D HN 0.003 nan 8.370 nan 0.000 0.485 216 R N 3.747 124.279 120.500 0.053 0.000 2.572 216 R HA 0.494 4.828 4.340 -0.010 0.000 0.273 216 R C -1.612 174.740 176.300 0.087 0.000 1.168 216 R CA -0.697 55.378 56.100 -0.042 0.000 1.021 216 R CB 0.763 30.984 30.300 -0.132 0.000 1.249 216 R HN 0.556 nan 8.270 nan 0.000 0.423 217 W N 1.766 123.071 121.300 0.009 0.000 3.047 217 W HA 0.724 5.378 4.660 -0.010 0.000 0.341 217 W C -1.510 175.008 176.519 -0.002 0.000 1.225 217 W CA -0.940 56.384 57.345 -0.035 0.000 1.150 217 W CB 1.246 30.648 29.460 -0.097 0.000 1.470 217 W HN 0.668 nan 8.180 nan 0.000 0.578 218 S N -0.347 115.560 115.700 0.344 0.000 2.651 218 S HA 0.518 4.982 4.470 -0.010 0.000 0.279 218 S C -1.240 173.362 174.600 0.003 0.000 1.148 218 S CA -0.909 57.236 58.200 -0.091 0.000 0.837 218 S CB 2.464 65.515 63.200 -0.248 0.000 1.138 218 S HN 0.630 nan 8.310 nan 0.000 0.478 219 N N -0.176 118.329 118.700 -0.324 0.000 2.639 219 N HA 0.200 4.934 4.740 -0.010 0.000 0.265 219 N C -0.651 174.905 175.510 0.076 0.000 1.689 219 N CA -0.401 52.631 53.050 -0.030 0.000 0.813 219 N CB 0.403 38.965 38.487 0.125 0.000 1.353 219 N HN 0.808 nan 8.380 nan 0.000 0.510 220 W N 0.220 121.686 121.300 0.276 0.000 2.465 220 W HA -0.028 4.626 4.660 -0.010 0.000 0.268 220 W C 1.372 178.002 176.519 0.185 0.000 1.242 220 W CA 0.141 57.627 57.345 0.234 0.000 1.248 220 W CB 0.081 29.621 29.460 0.133 0.000 1.118 220 W HN 0.355 nan 8.180 nan 0.000 0.587 221 D N 0.001 120.586 120.400 0.309 0.000 2.427 221 D HA -0.098 4.536 4.640 -0.010 0.000 0.224 221 D C 1.567 177.863 176.300 -0.006 0.000 1.157 221 D CA -0.466 53.596 54.000 0.103 0.000 0.828 221 D CB -1.606 39.254 40.800 0.099 0.000 0.974 221 D HN 0.419 nan 8.370 nan 0.000 0.498 222 W N 0.660 122.006 121.300 0.076 0.000 2.331 222 W HA -0.255 4.399 4.660 -0.010 0.000 0.291 222 W C 1.242 177.781 176.519 0.033 0.000 1.214 222 W CA 0.919 58.288 57.345 0.040 0.000 1.228 222 W CB -0.918 28.563 29.460 0.035 0.000 1.135 222 W HN 0.145 nan 8.180 nan 0.000 0.537 223 Q N 1.081 120.170 119.800 -1.184 0.000 2.167 223 Q HA -0.139 4.195 4.340 -0.010 0.000 0.202 223 Q C 1.644 177.389 176.000 -0.426 0.000 0.970 223 Q CA 2.292 57.414 55.803 -1.136 0.000 0.855 223 Q CB -0.385 27.593 28.738 -1.268 0.000 0.911 223 Q HN 0.242 nan 8.270 nan 0.000 0.438 224 D N -0.916 119.315 120.400 -0.281 0.000 2.380 224 D HA 0.023 4.657 4.640 -0.010 0.000 0.212 224 D C -0.350 175.916 176.300 -0.056 0.000 1.021 224 D CA 0.489 54.410 54.000 -0.131 0.000 0.884 224 D CB 0.412 41.150 40.800 -0.104 0.000 1.001 224 D HN 0.234 nan 8.370 nan 0.000 0.506 225 D N 0.652 121.035 120.400 -0.030 0.000 2.363 225 D HA 0.150 4.784 4.640 -0.010 0.000 0.258 225 D C 0.676 177.019 176.300 0.072 0.000 1.259 225 D CA -0.324 53.689 54.000 0.022 0.000 0.921 225 D CB 0.642 41.457 40.800 0.025 0.000 1.201 225 D HN -0.147 nan 8.370 nan 0.000 0.524 226 I N 1.585 122.207 120.570 0.087 0.000 2.614 226 I HA -0.033 4.131 4.170 -0.010 0.000 0.258 226 I C 0.644 176.804 176.117 0.072 0.000 1.189 226 I CA 0.755 62.140 61.300 0.142 0.000 1.462 226 I CB 0.138 38.217 38.000 0.132 0.000 1.092 226 I HN 0.437 nan 8.210 nan 0.000 0.442 227 E N 1.016 121.228 120.200 0.019 0.000 2.374 227 E HA 0.147 4.491 4.350 -0.010 0.000 0.260 227 E C -0.143 176.428 176.600 -0.047 0.000 1.101 227 E CA -0.389 55.987 56.400 -0.041 0.000 0.907 227 E CB 0.847 30.515 29.700 -0.052 0.000 1.014 227 E HN 0.215 nan 8.360 nan 0.000 0.427 228 R N 1.387 121.803 120.500 -0.139 0.000 2.457 228 R HA 0.118 4.452 4.340 -0.010 0.000 0.284 228 R C -0.416 175.839 176.300 -0.074 0.000 1.024 228 R CA -0.427 55.590 56.100 -0.139 0.000 1.025 228 R CB 0.713 30.734 30.300 -0.464 0.000 1.063 228 R HN 0.351 nan 8.270 nan 0.000 0.493 229 E N 1.018 121.216 120.200 -0.002 0.000 2.191 229 E HA 0.378 4.722 4.350 -0.010 0.000 0.278 229 E C -0.075 176.397 176.600 -0.214 0.000 0.972 229 E CA -0.751 55.608 56.400 -0.068 0.000 0.804 229 E CB 1.740 31.442 29.700 0.004 0.000 1.110 229 E HN 0.723 nan 8.360 nan 0.000 0.394 230 G N 2.015 110.658 108.800 -0.262 0.000 2.434 230 G HA2 0.569 4.523 3.960 -0.010 0.000 0.330 230 G HA3 0.569 4.523 3.960 -0.010 0.000 0.330 230 G C -0.616 174.031 174.900 -0.422 0.000 1.155 230 G CA -0.373 44.586 45.100 -0.235 0.000 0.917 230 G HN 0.450 nan 8.290 nan 0.000 0.493 231 H N -0.319 118.811 119.070 0.099 0.000 2.990 231 H HA 0.454 5.004 4.556 -0.010 0.000 0.343 231 H C -1.551 173.797 175.328 0.034 0.000 1.270 231 H CA -0.631 55.455 56.048 0.064 0.000 1.118 231 H CB 2.619 32.306 29.762 -0.126 0.000 1.861 231 H HN 0.466 nan 8.280 nan 0.000 0.544 232 D N 0.775 121.355 120.400 0.300 0.000 2.686 232 D HA 0.355 4.989 4.640 -0.010 0.000 0.249 232 D C -1.137 175.493 176.300 0.549 0.000 1.260 232 D CA -0.186 53.976 54.000 0.270 0.000 0.910 232 D CB 1.240 42.157 40.800 0.196 0.000 1.323 232 D HN 0.089 nan 8.370 nan 0.000 0.561 233 F N 1.818 121.790 119.950 0.037 0.000 2.507 233 F HA 0.519 5.040 4.527 -0.010 0.000 0.325 233 F C 0.174 176.012 175.800 0.063 0.000 1.116 233 F CA -1.048 56.962 58.000 0.017 0.000 0.930 233 F CB 1.545 40.508 39.000 -0.062 0.000 1.146 233 F HN 0.146 nan 8.300 nan 0.000 0.447 234 N N 2.421 121.305 118.700 0.306 0.000 2.249 234 N HA 0.459 5.193 4.740 -0.010 0.000 0.296 234 N C -1.233 174.510 175.510 0.389 0.000 1.051 234 N CA -0.700 52.524 53.050 0.289 0.000 0.815 234 N CB 3.482 42.090 38.487 0.200 0.000 1.487 234 N HN 0.576 nan 8.380 nan 0.000 0.475 235 R N 1.092 121.764 120.500 0.287 0.000 2.686 235 R HA 0.619 4.953 4.340 -0.010 0.000 0.286 235 R C -1.104 175.349 176.300 0.255 0.000 0.969 235 R CA -0.702 55.537 56.100 0.232 0.000 0.898 235 R CB 1.593 31.970 30.300 0.128 0.000 1.183 235 R HN 0.420 nan 8.270 nan 0.000 0.456 236 V N 0.090 120.145 119.914 0.234 0.000 2.914 236 V HA 1.029 5.143 4.120 -0.010 0.000 0.314 236 V C -0.506 175.491 176.094 -0.163 0.000 1.084 236 V CA -0.272 62.074 62.300 0.076 0.000 0.963 236 V CB 1.793 33.738 31.823 0.204 0.000 1.025 236 V HN 0.911 nan 8.190 nan 0.000 0.432 237 G N 1.481 109.933 108.800 -0.580 0.000 2.649 237 G HA2 0.695 4.649 3.960 -0.010 0.000 0.290 237 G HA3 0.695 4.649 3.960 -0.010 0.000 0.290 237 G C -2.260 172.249 174.900 -0.650 0.000 1.426 237 G CA -0.683 43.982 45.100 -0.725 0.000 0.794 237 G HN 1.354 nan 8.290 nan 0.000 0.483 238 L N -0.000 121.124 121.223 -0.164 0.000 2.438 238 L HA 0.805 5.138 4.340 -0.010 0.000 0.270 238 L C -1.656 175.466 176.870 0.420 0.000 0.972 238 L CA -0.815 54.104 54.840 0.132 0.000 0.831 238 L CB 1.853 44.005 42.059 0.155 0.000 1.273 238 L HN 0.549 nan 8.230 nan 0.000 0.405 239 F N 5.136 125.322 119.950 0.393 0.000 2.422 239 F HA 0.574 5.095 4.527 -0.010 0.000 0.333 239 F C -1.519 174.496 175.800 0.358 0.000 1.095 239 F CA -0.338 57.898 58.000 0.393 0.000 1.038 239 F CB 1.190 40.426 39.000 0.392 0.000 1.156 239 F HN 0.536 nan 8.300 nan 0.000 0.483 240 Y N 4.419 124.347 120.300 -0.620 0.000 2.406 240 Y HA 0.699 5.243 4.550 -0.010 0.000 0.340 240 Y C -0.708 174.807 175.900 -0.643 0.000 0.975 240 Y CA -0.693 57.163 58.100 -0.406 0.000 1.056 240 Y CB 1.808 40.195 38.460 -0.121 0.000 1.210 240 Y HN 0.811 nan 8.280 nan 0.000 0.448 241 G N 3.440 111.659 108.800 -0.969 0.000 2.642 241 G HA2 0.491 4.445 3.960 -0.010 0.000 0.293 241 G HA3 0.491 4.445 3.960 -0.010 0.000 0.293 241 G C -2.750 171.761 174.900 -0.648 0.000 1.341 241 G CA -0.857 43.849 45.100 -0.657 0.000 0.916 241 G HN 0.646 nan 8.290 nan 0.000 0.474 242 Y N 0.511 120.544 120.300 -0.446 0.000 2.441 242 Y HA 0.526 5.070 4.550 -0.010 0.000 0.334 242 Y C -1.649 174.083 175.900 -0.280 0.000 1.061 242 Y CA -0.930 56.906 58.100 -0.440 0.000 1.032 242 Y CB 2.502 40.704 38.460 -0.430 0.000 1.266 242 Y HN 0.593 nan 8.280 nan 0.000 0.441 243 D N 3.813 123.724 120.400 -0.815 0.000 2.192 243 D HA 0.258 4.892 4.640 -0.010 0.000 0.246 243 D C -0.819 175.096 176.300 -0.642 0.000 1.042 243 D CA -0.214 53.513 54.000 -0.455 0.000 0.847 243 D CB 0.931 41.538 40.800 -0.322 0.000 1.186 243 D HN 0.490 nan 8.370 nan 0.000 0.461 244 F N 1.158 121.019 119.950 -0.149 0.000 2.647 244 F HA 0.214 4.735 4.527 -0.010 0.000 0.300 244 F C 0.646 176.465 175.800 0.032 0.000 1.106 244 F CA -0.223 57.782 58.000 0.008 0.000 1.313 244 F CB 0.448 39.536 39.000 0.147 0.000 1.007 244 F HN 0.267 nan 8.300 nan 0.000 0.536 245 Q N 1.108 120.983 119.800 0.125 0.000 2.835 245 Q HA 0.185 4.519 4.340 -0.010 0.000 0.235 245 Q C 0.341 176.402 176.000 0.101 0.000 1.313 245 Q CA -0.073 55.761 55.803 0.050 0.000 1.053 245 Q CB -0.410 28.319 28.738 -0.016 0.000 1.443 245 Q HN 0.555 nan 8.270 nan 0.000 0.576 246 N N -1.151 117.647 118.700 0.163 0.000 2.073 246 N HA 0.085 4.819 4.740 -0.010 0.000 0.227 246 N C 0.064 175.718 175.510 0.240 0.000 1.367 246 N CA -0.490 52.669 53.050 0.181 0.000 0.775 246 N CB 0.933 39.538 38.487 0.197 0.000 1.234 246 N HN 0.268 nan 8.380 nan 0.000 0.512 247 G N 1.648 110.526 108.800 0.129 0.000 4.373 247 G HA2 0.421 4.375 3.960 -0.010 0.000 0.337 247 G HA3 0.421 4.375 3.960 -0.010 0.000 0.337 247 G C -0.562 174.468 174.900 0.217 0.000 1.442 247 G CA -0.307 44.861 45.100 0.113 0.000 1.150 247 G HN 0.186 nan 8.290 nan 0.000 0.517 248 L N 2.312 123.824 121.223 0.483 0.000 2.417 248 L HA 0.769 5.103 4.340 -0.010 0.000 0.268 248 L C 0.304 177.411 176.870 0.396 0.000 1.158 248 L CA 0.066 55.196 54.840 0.482 0.000 0.819 248 L CB 1.435 43.625 42.059 0.218 0.000 1.112 248 L HN 0.356 nan 8.230 nan 0.000 0.458 249 S N 3.600 119.524 115.700 0.372 0.000 2.550 249 S HA 0.814 5.278 4.470 -0.010 0.000 0.270 249 S C -0.858 173.957 174.600 0.358 0.000 1.145 249 S CA -0.224 58.221 58.200 0.409 0.000 0.852 249 S CB 1.204 64.542 63.200 0.230 0.000 1.119 249 S HN 1.230 nan 8.310 nan 0.000 0.465 250 V N -0.826 119.313 119.914 0.374 0.000 3.040 250 V HA 1.036 5.150 4.120 -0.010 0.000 0.312 250 V C -0.433 175.779 176.094 0.196 0.000 1.115 250 V CA -0.270 62.207 62.300 0.294 0.000 0.998 250 V CB 1.273 33.295 31.823 0.333 0.000 1.042 250 V HN 1.736 nan 8.190 nan 0.000 0.433 251 S N 2.506 118.305 115.700 0.165 0.000 2.550 251 S HA 0.889 5.352 4.470 -0.010 0.000 0.270 251 S C -1.736 172.910 174.600 0.078 0.000 1.145 251 S CA -0.727 57.492 58.200 0.032 0.000 0.852 251 S CB 1.927 65.162 63.200 0.059 0.000 1.119 251 S HN 1.045 nan 8.310 nan 0.000 0.465 252 L N 1.277 122.499 121.223 -0.001 0.000 2.401 252 L HA 0.770 5.104 4.340 -0.010 0.000 0.266 252 L C -0.529 176.398 176.870 0.096 0.000 0.991 252 L CA -0.250 54.650 54.840 0.100 0.000 0.818 252 L CB 1.806 43.947 42.059 0.137 0.000 1.321 252 L HN 1.094 nan 8.230 nan 0.000 0.413 253 E N 1.690 122.024 120.200 0.223 0.000 2.352 253 E HA 0.473 4.817 4.350 -0.010 0.000 0.280 253 E C -2.201 174.619 176.600 0.367 0.000 0.930 253 E CA -0.586 56.040 56.400 0.375 0.000 0.765 253 E CB 2.280 32.348 29.700 0.614 0.000 1.219 253 E HN 0.454 nan 8.360 nan 0.000 0.434 254 Y N 2.183 122.641 120.300 0.263 0.000 2.504 254 Y HA 0.772 5.316 4.550 -0.010 0.000 0.344 254 Y C -1.849 174.204 175.900 0.255 0.000 1.023 254 Y CA -0.406 57.815 58.100 0.201 0.000 1.020 254 Y CB 2.034 40.548 38.460 0.091 0.000 1.282 254 Y HN 0.632 nan 8.280 nan 0.000 0.454 255 A N 5.375 127.656 122.820 -0.899 0.000 2.547 255 A HA 0.650 4.964 4.320 -0.010 0.000 0.297 255 A C -2.480 174.719 177.584 -0.642 0.000 1.056 255 A CA -0.549 51.179 52.037 -0.514 0.000 0.688 255 A CB 0.936 19.948 19.000 0.020 0.000 1.282 255 A HN 0.755 nan 8.150 nan 0.000 0.400 256 F N 0.899 120.573 119.950 -0.460 0.000 2.480 256 F HA 0.697 5.218 4.527 -0.010 0.000 0.329 256 F C 0.072 175.626 175.800 -0.411 0.000 1.091 256 F CA -0.188 57.548 58.000 -0.440 0.000 0.972 256 F CB 1.557 40.299 39.000 -0.429 0.000 1.150 256 F HN 0.665 nan 8.300 nan 0.000 0.467 257 E N 6.128 125.636 120.200 -1.154 0.000 2.241 257 E HA 0.181 4.525 4.350 -0.010 0.000 0.263 257 E C -1.642 174.369 176.600 -0.982 0.000 0.882 257 E CA -0.704 55.289 56.400 -0.678 0.000 0.769 257 E CB 1.058 30.570 29.700 -0.313 0.000 1.185 257 E HN 0.613 nan 8.360 nan 0.000 0.415 258 W N 4.373 125.450 121.300 -0.372 0.000 2.335 258 W HA 0.233 4.886 4.660 -0.010 0.000 0.306 258 W C -0.238 176.041 176.519 -0.401 0.000 1.216 258 W CA -0.580 56.606 57.345 -0.266 0.000 1.237 258 W CB 1.053 30.506 29.460 -0.010 0.000 1.243 258 W HN 0.399 nan 8.180 nan 0.000 0.493 259 Q N 2.750 122.309 119.800 -0.402 0.000 2.509 259 Q HA 0.131 4.465 4.340 -0.010 0.000 0.236 259 Q C -0.673 175.103 176.000 -0.372 0.000 1.073 259 Q CA -0.531 54.769 55.803 -0.839 0.000 0.867 259 Q CB 1.111 29.090 28.738 -1.266 0.000 1.181 259 Q HN 0.259 nan 8.270 nan 0.000 0.526 260 D N 2.373 122.740 120.400 -0.056 0.000 2.264 260 D HA 0.183 4.817 4.640 -0.010 0.000 0.250 260 D C -0.053 176.285 176.300 0.064 0.000 1.113 260 D CA 0.082 54.105 54.000 0.039 0.000 0.871 260 D CB 0.842 41.724 40.800 0.135 0.000 1.167 260 D HN 0.341 nan 8.370 nan 0.000 0.447 261 H N 1.170 120.434 119.070 0.323 0.000 2.533 261 H HA 0.172 4.722 4.556 -0.010 0.000 0.343 261 H C 0.335 175.784 175.328 0.202 0.000 1.160 261 H CA -0.561 55.709 56.048 0.371 0.000 1.218 261 H CB 1.786 31.766 29.762 0.363 0.000 1.566 261 H HN 0.263 nan 8.280 nan 0.000 0.522 262 D N 0.410 120.956 120.400 0.243 0.000 2.103 262 D HA -0.088 4.546 4.640 -0.010 0.000 0.199 262 D C 0.244 176.623 176.300 0.132 0.000 0.978 262 D CA 1.159 55.239 54.000 0.134 0.000 0.829 262 D CB 0.323 41.156 40.800 0.055 0.000 0.981 262 D HN 0.613 nan 8.370 nan 0.000 0.464 263 E N 0.473 120.756 120.200 0.138 0.000 2.081 263 E HA 0.535 4.879 4.350 -0.010 0.000 0.281 263 E C 0.386 177.074 176.600 0.147 0.000 0.986 263 E CA -0.666 55.805 56.400 0.119 0.000 0.796 263 E CB 1.400 31.147 29.700 0.078 0.000 1.085 263 E HN 0.109 nan 8.360 nan 0.000 0.398 264 G N 2.826 111.711 108.800 0.142 0.000 2.339 264 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.381 264 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.381 264 G C -1.436 173.567 174.900 0.172 0.000 1.400 264 G CA -1.138 44.035 45.100 0.121 0.000 1.002 264 G HN 0.425 nan 8.290 nan 0.000 0.633 265 D N 0.607 121.094 120.400 0.145 0.000 2.414 265 D HA 0.473 5.107 4.640 -0.010 0.000 0.242 265 D C 1.145 177.607 176.300 0.271 0.000 1.129 265 D CA 0.455 54.557 54.000 0.170 0.000 0.885 265 D CB 1.116 41.991 40.800 0.125 0.000 1.198 265 D HN 0.449 nan 8.370 nan 0.000 0.437 266 S N 1.462 117.309 115.700 0.246 0.000 2.576 266 S HA 0.113 4.577 4.470 -0.010 0.000 0.272 266 S C 0.120 174.838 174.600 0.196 0.000 1.352 266 S CA -0.387 57.956 58.200 0.238 0.000 1.021 266 S CB 0.677 63.977 63.200 0.167 0.000 0.887 266 S HN 0.325 nan 8.310 nan 0.000 0.542 267 D N 0.932 121.401 120.400 0.115 0.000 2.340 267 D HA 0.409 5.043 4.640 -0.010 0.000 0.243 267 D C -0.536 175.711 176.300 -0.089 0.000 0.988 267 D CA -0.624 53.404 54.000 0.046 0.000 0.959 267 D CB 1.180 42.021 40.800 0.067 0.000 1.226 267 D HN 0.309 nan 8.370 nan 0.000 0.509 268 K N 1.079 121.409 120.400 -0.115 0.000 2.376 268 K HA 0.450 4.764 4.320 -0.010 0.000 0.257 268 K C -1.020 175.311 176.600 -0.448 0.000 0.939 268 K CA -0.729 55.352 56.287 -0.342 0.000 0.809 268 K CB 2.298 34.782 32.500 -0.027 0.000 1.121 268 K HN 0.393 nan 8.250 nan 0.000 0.425 269 F N 3.035 122.385 119.950 -1.000 0.000 2.551 269 F HA 0.429 4.950 4.527 -0.010 0.000 0.316 269 F C -0.810 174.438 175.800 -0.919 0.000 1.089 269 F CA -0.569 56.999 58.000 -0.720 0.000 0.915 269 F CB 1.471 40.141 39.000 -0.549 0.000 1.186 269 F HN 0.465 nan 8.300 nan 0.000 0.456 270 H N 4.730 123.180 119.070 -1.033 0.000 2.637 270 H HA 0.296 4.846 4.556 -0.010 0.000 0.363 270 H C -1.881 172.929 175.328 -0.864 0.000 1.131 270 H CA -0.600 55.050 56.048 -0.663 0.000 1.183 270 H CB 2.295 31.944 29.762 -0.189 0.000 1.637 270 H HN 0.798 nan 8.280 nan 0.000 0.531 271 Y N 1.177 121.180 120.300 -0.493 0.000 2.477 271 Y HA 0.613 5.157 4.550 -0.010 0.000 0.347 271 Y C -1.751 174.094 175.900 -0.092 0.000 0.981 271 Y CA -0.752 57.191 58.100 -0.261 0.000 1.033 271 Y CB 1.585 40.025 38.460 -0.034 0.000 1.245 271 Y HN 0.778 nan 8.280 nan 0.000 0.455 272 A N 3.346 125.660 122.820 -0.842 0.000 2.455 272 A HA 0.886 5.200 4.320 -0.010 0.000 0.300 272 A C -0.955 176.266 177.584 -0.605 0.000 1.040 272 A CA -0.191 51.552 52.037 -0.491 0.000 0.697 272 A CB 1.323 20.264 19.000 -0.099 0.000 1.265 272 A HN 1.472 nan 8.150 nan 0.000 0.407 273 G N -0.211 108.434 108.800 -0.258 0.000 2.718 273 G HA2 0.717 4.671 3.960 -0.010 0.000 0.295 273 G HA3 0.717 4.671 3.960 -0.010 0.000 0.295 273 G C -1.256 173.710 174.900 0.109 0.000 1.421 273 G CA -0.146 44.922 45.100 -0.054 0.000 0.902 273 G HN 1.641 nan 8.290 nan 0.000 0.501 274 V N -0.846 119.159 119.914 0.152 0.000 2.735 274 V HA 1.017 5.130 4.120 -0.010 0.000 0.310 274 V C 0.405 176.622 176.094 0.205 0.000 1.061 274 V CA -0.316 62.087 62.300 0.171 0.000 0.913 274 V CB 1.359 33.268 31.823 0.143 0.000 1.005 274 V HN 1.429 nan 8.190 nan 0.000 0.428 275 G N 1.231 110.160 108.800 0.216 0.000 2.690 275 G HA2 0.757 4.711 3.960 -0.010 0.000 0.291 275 G HA3 0.757 4.711 3.960 -0.010 0.000 0.291 275 G C -1.479 173.549 174.900 0.214 0.000 1.403 275 G CA -0.718 44.521 45.100 0.232 0.000 0.864 275 G HN 1.063 nan 8.290 nan 0.000 0.480 276 V N 0.912 120.945 119.914 0.198 0.000 2.735 276 V HA 0.763 4.877 4.120 -0.010 0.000 0.310 276 V C -0.684 175.539 176.094 0.215 0.000 1.061 276 V CA -1.124 61.288 62.300 0.186 0.000 0.913 276 V CB 1.614 33.505 31.823 0.114 0.000 1.005 276 V HN 1.059 nan 8.190 nan 0.000 0.428 277 N N 1.584 120.435 118.700 0.253 0.000 2.853 277 N HA 0.473 5.206 4.740 -0.010 0.000 0.258 277 N C -1.971 173.742 175.510 0.337 0.000 1.444 277 N CA -0.728 52.483 53.050 0.268 0.000 0.837 277 N CB 2.677 41.366 38.487 0.336 0.000 1.489 277 N HN 0.745 nan 8.380 nan 0.000 0.529 278 Y N 0.272 120.685 120.300 0.189 0.000 2.331 278 Y HA 0.433 4.977 4.550 -0.010 0.000 0.326 278 Y C -1.090 175.022 175.900 0.353 0.000 1.020 278 Y CA -0.475 57.753 58.100 0.213 0.000 1.136 278 Y CB 1.562 40.104 38.460 0.138 0.000 1.157 278 Y HN 0.603 nan 8.280 nan 0.000 0.444 279 S N 6.992 122.538 115.700 -0.257 0.000 2.499 279 S HA 0.686 5.150 4.470 -0.010 0.000 0.279 279 S C -0.908 173.579 174.600 -0.188 0.000 1.219 279 S CA -0.483 57.641 58.200 -0.127 0.000 1.062 279 S CB 0.560 63.706 63.200 -0.090 0.000 0.978 279 S HN 0.596 nan 8.310 nan 0.000 0.489 280 F N 0.000 119.893 119.950 -0.094 0.000 2.286 280 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 280 F CA 0.000 58.023 58.000 0.039 0.000 1.383 280 F CB 0.000 39.043 39.000 0.071 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574