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 2osl_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLSQSPAI LSASPGEKVT MTcRASSSVS YIHWFQQKPG SSPKPWIYAT DATA SEQUENCE SNLASGVPVR FSGSGSGTSY SLTISRVEAE DAATYYcQQW TSNPPTFGGG DATA SEQUENCE TKLEIKRTVA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 I N 2.152 122.714 120.570 -0.014 0.000 2.529 2 I HA 0.274 4.442 4.170 -0.004 0.000 0.284 2 I C -0.423 175.688 176.117 -0.010 0.000 1.082 2 I CA -0.177 61.118 61.300 -0.007 0.000 1.406 2 I CB 1.569 39.564 38.000 -0.007 0.000 1.405 2 I HN 0.632 nan 8.210 nan 0.000 0.548 3 V N 7.738 127.655 119.914 0.005 0.000 2.383 3 V HA 0.299 4.417 4.120 -0.004 0.000 0.275 3 V C 0.070 176.173 176.094 0.017 0.000 1.036 3 V CA -0.638 61.669 62.300 0.012 0.000 0.889 3 V CB 0.895 32.730 31.823 0.020 0.000 0.985 3 V HN 0.385 nan 8.190 nan 0.000 0.459 4 L N 4.531 125.763 121.223 0.015 0.000 2.272 4 L HA 0.494 4.832 4.340 -0.004 0.000 0.289 4 L C 0.159 177.056 176.870 0.045 0.000 1.032 4 L CA 0.000 54.851 54.840 0.017 0.000 0.810 4 L CB 1.625 43.673 42.059 -0.019 0.000 1.205 4 L HN 0.574 nan 8.230 nan 0.000 0.422 5 S N 2.977 118.711 115.700 0.056 0.000 2.433 5 S HA 0.449 4.916 4.470 -0.004 0.000 0.310 5 S C -0.471 174.182 174.600 0.089 0.000 1.097 5 S CA -0.663 57.579 58.200 0.070 0.000 1.103 5 S CB 1.710 64.948 63.200 0.063 0.000 0.992 5 S HN 0.527 nan 8.310 nan 0.000 0.469 6 Q N 1.600 121.462 119.800 0.102 0.000 2.257 6 Q HA 0.729 5.067 4.340 -0.004 0.000 0.262 6 Q C -0.685 175.386 176.000 0.119 0.000 0.997 6 Q CA -0.603 55.280 55.803 0.134 0.000 0.873 6 Q CB 1.735 30.566 28.738 0.154 0.000 1.312 6 Q HN 0.820 nan 8.270 nan 0.000 0.450 7 S N 0.656 116.436 115.700 0.133 0.000 2.542 7 S HA 0.608 5.075 4.470 -0.004 0.000 0.276 7 S C -2.959 171.698 174.600 0.096 0.000 1.148 7 S CA -1.250 57.008 58.200 0.098 0.000 0.886 7 S CB 1.969 65.216 63.200 0.079 0.000 1.109 7 S HN 0.375 nan 8.310 nan 0.000 0.458 8 P HA 0.419 nan 4.420 nan 0.000 0.278 8 P C 0.855 178.194 177.300 0.065 0.000 1.258 8 P CA -0.400 62.736 63.100 0.060 0.000 0.811 8 P CB 1.055 32.782 31.700 0.045 0.000 1.063 9 A N 1.927 124.782 122.820 0.058 0.000 1.877 9 A HA -0.034 4.284 4.320 -0.004 0.000 0.216 9 A C 1.216 178.832 177.584 0.053 0.000 1.186 9 A CA 1.388 53.458 52.037 0.055 0.000 0.620 9 A CB -0.925 18.105 19.000 0.050 0.000 0.822 9 A HN 0.562 nan 8.150 nan 0.000 0.443 10 I N -0.863 119.738 120.570 0.052 0.000 2.465 10 I HA 0.463 4.631 4.170 -0.004 0.000 0.291 10 I C -1.061 175.088 176.117 0.053 0.000 1.014 10 I CA -0.591 60.742 61.300 0.056 0.000 1.093 10 I CB 2.171 40.206 38.000 0.058 0.000 1.267 10 I HN 0.159 nan 8.210 nan 0.000 0.431 11 L N 5.435 126.691 121.223 0.055 0.000 2.342 11 L HA 0.525 4.863 4.340 -0.004 0.000 0.276 11 L C -0.441 176.457 176.870 0.048 0.000 0.997 11 L CA 0.182 55.046 54.840 0.040 0.000 0.838 11 L CB 1.593 43.665 42.059 0.020 0.000 1.224 11 L HN 0.521 nan 8.230 nan 0.000 0.416 12 S N 3.664 119.394 115.700 0.050 0.000 2.489 12 S HA 0.859 5.326 4.470 -0.004 0.000 0.277 12 S C -0.262 174.361 174.600 0.038 0.000 1.230 12 S CA -0.120 58.118 58.200 0.064 0.000 1.053 12 S CB 0.535 63.785 63.200 0.083 0.000 0.955 12 S HN 0.866 nan 8.310 nan 0.000 0.488 13 A N 3.373 126.210 122.820 0.029 0.000 2.374 13 A HA 0.687 5.005 4.320 -0.004 0.000 0.305 13 A C -0.129 177.449 177.584 -0.011 0.000 1.053 13 A CA -0.650 51.387 52.037 0.000 0.000 0.726 13 A CB 1.580 20.566 19.000 -0.023 0.000 1.229 13 A HN 0.644 nan 8.150 nan 0.000 0.431 14 S N 2.075 117.767 115.700 -0.014 0.000 2.565 14 S HA 0.526 4.994 4.470 -0.004 0.000 0.274 14 S C -2.538 172.037 174.600 -0.041 0.000 1.309 14 S CA -1.170 57.015 58.200 -0.026 0.000 1.043 14 S CB 0.204 63.397 63.200 -0.011 0.000 0.939 14 S HN 0.444 nan 8.310 nan 0.000 0.504 15 P HA 0.208 nan 4.420 nan 0.000 0.262 15 P C 0.727 178.001 177.300 -0.043 0.000 1.199 15 P CA 1.089 64.158 63.100 -0.051 0.000 0.763 15 P CB 0.318 31.985 31.700 -0.056 0.000 0.790 16 G N 1.952 110.723 108.800 -0.048 0.000 2.213 16 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.226 16 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.226 16 G C 0.281 175.149 174.900 -0.053 0.000 0.992 16 G CA -0.359 44.713 45.100 -0.047 0.000 0.632 16 G HN 0.543 nan 8.290 nan 0.000 0.511 17 E N 0.553 120.720 120.200 -0.054 0.000 2.392 17 E HA 0.492 4.840 4.350 -0.004 0.000 0.256 17 E C 0.294 176.847 176.600 -0.078 0.000 1.145 17 E CA -0.161 56.206 56.400 -0.055 0.000 0.929 17 E CB 0.402 30.075 29.700 -0.045 0.000 0.998 17 E HN 0.308 nan 8.360 nan 0.000 0.442 18 K N 1.866 122.221 120.400 -0.075 0.000 2.367 18 K HA 0.335 4.653 4.320 -0.004 0.000 0.263 18 K C -1.187 175.358 176.600 -0.092 0.000 1.000 18 K CA -0.681 55.549 56.287 -0.095 0.000 0.891 18 K CB 1.054 33.507 32.500 -0.080 0.000 1.117 18 K HN 0.253 nan 8.250 nan 0.000 0.443 19 V N 0.101 119.944 119.914 -0.118 0.000 3.046 19 V HA 0.841 4.958 4.120 -0.004 0.000 0.316 19 V C -0.653 175.362 176.094 -0.131 0.000 1.104 19 V CA -0.317 61.918 62.300 -0.107 0.000 1.006 19 V CB 1.632 33.393 31.823 -0.103 0.000 1.058 19 V HN 0.948 nan 8.190 nan 0.000 0.440 20 T N 0.570 115.060 114.554 -0.108 0.000 2.916 20 T HA 0.776 5.124 4.350 -0.004 0.000 0.305 20 T C -0.750 173.896 174.700 -0.090 0.000 1.119 20 T CA -0.764 61.265 62.100 -0.118 0.000 1.008 20 T CB 1.834 70.654 68.868 -0.080 0.000 1.129 20 T HN 1.439 nan 8.240 nan 0.000 0.480 21 M N 1.106 120.640 119.600 -0.110 0.000 2.457 21 M HA 0.698 5.176 4.480 -0.004 0.000 0.300 21 M C -0.477 175.876 176.300 0.089 0.000 1.141 21 M CA -0.796 54.494 55.300 -0.017 0.000 0.901 21 M CB 2.283 34.862 32.600 -0.034 0.000 1.687 21 M HN 0.796 nan 8.290 nan 0.000 0.449 22 T N -0.859 113.801 114.554 0.177 0.000 2.952 22 T HA 0.717 5.065 4.350 -0.004 0.000 0.286 22 T C -0.712 174.197 174.700 0.350 0.000 1.024 22 T CA -0.731 61.522 62.100 0.255 0.000 1.029 22 T CB 1.880 70.840 68.868 0.154 0.000 1.094 22 T HN 0.958 nan 8.240 nan 0.000 0.515 23 c N 1.741 120.547 118.600 0.343 0.000 2.607 23 c HA 0.738 5.305 4.570 -0.004 0.000 0.350 23 c C -0.762 173.454 174.090 0.211 0.000 1.101 23 c CA -0.583 55.892 56.329 0.243 0.000 1.282 23 c CB 0.232 42.828 42.510 0.143 0.000 1.825 23 c HN 1.070 nan 8.230 nan 0.000 0.460 24 R N 3.407 123.993 120.500 0.143 0.000 2.637 24 R HA 0.816 5.153 4.340 -0.004 0.000 0.291 24 R C -0.571 175.787 176.300 0.098 0.000 0.963 24 R CA -0.213 55.963 56.100 0.126 0.000 0.901 24 R CB 1.991 32.346 30.300 0.092 0.000 1.160 24 R HN 0.859 nan 8.270 nan 0.000 0.457 25 A N 0.671 123.554 122.820 0.104 0.000 2.337 25 A HA 0.306 4.624 4.320 -0.004 0.000 0.329 25 A C 0.938 178.556 177.584 0.056 0.000 1.146 25 A CA -0.594 51.486 52.037 0.071 0.000 0.800 25 A CB 1.381 20.429 19.000 0.080 0.000 1.220 25 A HN 0.885 nan 8.150 nan 0.000 0.472 26 S N 1.048 116.772 115.700 0.039 0.000 2.440 26 S HA -0.019 4.449 4.470 -0.004 0.000 0.240 26 S C 0.753 175.372 174.600 0.033 0.000 1.014 26 S CA 1.336 59.556 58.200 0.033 0.000 0.980 26 S CB -0.667 62.547 63.200 0.024 0.000 0.775 26 S HN 2.177 nan 8.310 nan 0.000 0.499 27 S N -0.852 114.871 115.700 0.039 0.000 2.552 27 S HA 0.561 5.029 4.470 -0.004 0.000 0.272 27 S C -0.598 174.033 174.600 0.053 0.000 1.150 27 S CA -0.582 57.641 58.200 0.039 0.000 0.849 27 S CB 1.128 64.346 63.200 0.030 0.000 1.113 27 S HN 0.178 nan 8.310 nan 0.000 0.458 28 S N 0.504 116.235 115.700 0.053 0.000 2.561 28 S HA 0.406 4.874 4.470 -0.004 0.000 0.294 28 S C 0.083 174.730 174.600 0.078 0.000 1.294 28 S CA 0.286 58.528 58.200 0.070 0.000 1.055 28 S CB -0.571 62.658 63.200 0.047 0.000 0.819 28 S HN 1.761 nan 8.310 nan 0.000 0.503 29 V N 2.223 122.206 119.914 0.115 0.000 2.925 29 V HA 0.596 4.714 4.120 -0.004 0.000 0.311 29 V C 0.614 176.766 176.094 0.097 0.000 1.104 29 V CA -0.639 61.718 62.300 0.094 0.000 0.954 29 V CB 1.661 33.515 31.823 0.052 0.000 1.022 29 V HN 0.724 nan 8.190 nan 0.000 0.427 30 S N 1.729 117.456 115.700 0.046 0.000 2.406 30 S HA 0.222 4.690 4.470 -0.004 0.000 0.228 30 S C -0.184 174.165 174.600 -0.419 0.000 1.020 30 S CA 1.405 59.517 58.200 -0.146 0.000 0.965 30 S CB -0.371 62.785 63.200 -0.074 0.000 0.798 30 S HN 0.808 nan 8.310 nan 0.000 0.488 31 Y N -1.190 119.133 120.300 0.038 0.000 2.571 31 Y HA 0.651 5.199 4.550 -0.004 0.000 0.341 31 Y C -0.744 174.971 175.900 -0.308 0.000 1.076 31 Y CA -1.217 56.837 58.100 -0.076 0.000 1.029 31 Y CB 1.042 39.487 38.460 -0.026 0.000 1.308 31 Y HN -0.095 nan 8.280 nan 0.000 0.461 32 I N 1.589 121.928 120.570 -0.386 0.000 2.646 32 I HA 0.464 4.631 4.170 -0.004 0.000 0.299 32 I C -0.933 174.923 176.117 -0.435 0.000 1.036 32 I CA -0.537 60.448 61.300 -0.526 0.000 1.074 32 I CB 1.345 38.750 38.000 -0.991 0.000 1.258 32 I HN 0.611 nan 8.210 nan 0.000 0.430 33 H N 4.013 122.923 119.070 -0.267 0.000 2.679 33 H HA 0.383 4.937 4.556 -0.004 0.000 0.367 33 H C -1.647 173.453 175.328 -0.380 0.000 1.162 33 H CA -0.365 55.577 56.048 -0.176 0.000 1.181 33 H CB 1.610 31.338 29.762 -0.057 0.000 1.693 33 H HN 0.525 nan 8.280 nan 0.000 0.538 34 W N 1.767 123.036 121.300 -0.052 0.000 2.739 34 W HA 0.433 5.090 4.660 -0.004 0.000 0.331 34 W C -1.115 175.317 176.519 -0.144 0.000 1.049 34 W CA -0.504 56.874 57.345 0.054 0.000 1.234 34 W CB 1.140 30.709 29.460 0.183 0.000 1.404 34 W HN 0.322 nan 8.180 nan 0.000 0.477 35 F N 1.616 121.900 119.950 0.557 0.000 2.551 35 F HA 0.383 4.908 4.527 -0.004 0.000 0.316 35 F C 0.100 175.999 175.800 0.166 0.000 1.089 35 F CA -1.211 57.022 58.000 0.389 0.000 0.915 35 F CB 2.098 41.305 39.000 0.345 0.000 1.186 35 F HN 0.168 nan 8.300 nan 0.000 0.456 36 Q N 3.139 122.951 119.800 0.021 0.000 2.307 36 Q HA 0.351 4.689 4.340 -0.004 0.000 0.262 36 Q C -1.358 174.470 176.000 -0.286 0.000 0.961 36 Q CA -0.649 54.802 55.803 -0.585 0.000 0.882 36 Q CB 1.763 29.650 28.738 -1.419 0.000 1.264 36 Q HN 0.774 nan 8.270 nan 0.000 0.446 37 Q N 4.084 123.732 119.800 -0.253 0.000 2.347 37 Q HA 0.316 4.654 4.340 -0.004 0.000 0.265 37 Q C -1.457 174.466 176.000 -0.128 0.000 1.024 37 Q CA -0.481 55.266 55.803 -0.092 0.000 0.731 37 Q CB 1.311 30.110 28.738 0.100 0.000 1.245 37 Q HN 0.523 nan 8.270 nan 0.000 0.472 38 K N 4.202 124.525 120.400 -0.127 0.000 2.218 38 K HA 0.371 4.688 4.320 -0.004 0.000 0.276 38 K C -2.252 174.320 176.600 -0.047 0.000 1.022 38 K CA -1.664 54.566 56.287 -0.095 0.000 0.946 38 K CB 0.784 33.231 32.500 -0.089 0.000 1.000 38 K HN 0.459 nan 8.250 nan 0.000 0.468 39 P HA -0.088 nan 4.420 nan 0.000 0.266 39 P C 0.461 177.751 177.300 -0.016 0.000 1.195 39 P CA 0.627 63.719 63.100 -0.013 0.000 0.768 39 P CB 0.703 32.404 31.700 0.001 0.000 0.838 40 G N 0.867 109.657 108.800 -0.017 0.000 2.205 40 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.261 40 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.261 40 G C 0.275 175.161 174.900 -0.024 0.000 0.980 40 G CA 0.435 45.524 45.100 -0.019 0.000 0.632 40 G HN 0.896 nan 8.290 nan 0.000 0.533 41 S N -0.454 115.229 115.700 -0.028 0.000 2.648 41 S HA 0.767 5.234 4.470 -0.004 0.000 0.305 41 S C 0.554 175.131 174.600 -0.038 0.000 1.094 41 S CA 0.689 58.873 58.200 -0.027 0.000 0.983 41 S CB 1.471 64.659 63.200 -0.021 0.000 1.101 41 S HN 1.489 nan 8.310 nan 0.000 0.514 42 S N 2.972 118.651 115.700 -0.034 0.000 2.580 42 S HA 0.452 4.920 4.470 -0.004 0.000 0.274 42 S C -2.658 171.922 174.600 -0.032 0.000 1.329 42 S CA -1.058 57.112 58.200 -0.050 0.000 1.036 42 S CB 0.293 63.470 63.200 -0.038 0.000 0.919 42 S HN 0.688 nan 8.310 nan 0.000 0.515 43 P HA 0.167 nan 4.420 nan 0.000 0.267 43 P C -0.990 176.393 177.300 0.139 0.000 1.205 43 P CA -0.254 62.851 63.100 0.008 0.000 0.765 43 P CB 0.369 32.005 31.700 -0.107 0.000 0.828 44 K N 4.894 125.435 120.400 0.235 0.000 2.183 44 K HA 0.366 4.683 4.320 -0.004 0.000 0.274 44 K C -2.173 174.785 176.600 0.596 0.000 1.009 44 K CA -2.319 54.181 56.287 0.354 0.000 0.888 44 K CB 0.713 33.389 32.500 0.293 0.000 1.078 44 K HN 0.369 nan 8.250 nan 0.000 0.459 45 P HA -0.151 nan 4.420 nan 0.000 0.263 45 P C -0.376 177.165 177.300 0.401 0.000 1.195 45 P CA 0.283 63.629 63.100 0.410 0.000 0.762 45 P CB 0.623 32.526 31.700 0.339 0.000 0.799 46 W N 4.177 125.459 121.300 -0.030 0.000 3.638 46 W HA 0.284 4.941 4.660 -0.004 0.000 0.226 46 W C -0.062 176.467 176.519 0.018 0.000 1.065 46 W CA 0.076 57.413 57.345 -0.013 0.000 1.751 46 W CB 0.739 30.198 29.460 -0.001 0.000 0.873 46 W HN 0.141 nan 8.180 nan 0.000 0.786 47 I N 1.349 122.057 120.570 0.230 0.000 2.534 47 I HA 0.185 4.352 4.170 -0.004 0.000 0.288 47 I C -1.183 175.034 176.117 0.165 0.000 1.077 47 I CA -1.116 60.268 61.300 0.140 0.000 1.051 47 I CB 2.028 40.161 38.000 0.222 0.000 1.234 47 I HN -0.159 nan 8.210 nan 0.000 0.425 48 Y N 4.102 124.429 120.300 0.044 0.000 2.509 48 Y HA 0.786 5.334 4.550 -0.004 0.000 0.341 48 Y C 0.479 176.291 175.900 -0.145 0.000 1.038 48 Y CA -1.323 56.795 58.100 0.029 0.000 1.089 48 Y CB 1.565 40.129 38.460 0.174 0.000 1.241 48 Y HN 0.750 nan 8.280 nan 0.000 0.468 49 A N 1.845 124.465 122.820 -0.333 0.000 2.610 49 A HA -0.188 4.130 4.320 -0.004 0.000 0.299 49 A C 1.023 178.608 177.584 0.002 0.000 1.487 49 A CA 1.509 53.445 52.037 -0.168 0.000 0.743 49 A CB -2.663 16.292 19.000 -0.075 0.000 1.070 49 A HN 1.765 nan 8.150 nan 0.000 0.439 50 T N -2.306 112.228 114.554 -0.034 0.000 12.481 50 T HA -0.407 3.941 4.350 -0.004 0.000 0.418 50 T C 1.732 176.501 174.700 0.114 0.000 1.450 50 T CA 3.219 65.397 62.100 0.130 0.000 2.393 50 T CB -1.838 67.185 68.868 0.258 0.000 2.837 50 T HN 2.425 nan 8.240 nan 0.000 0.792 51 S N 0.725 116.429 115.700 0.005 0.000 2.604 51 S HA 0.256 4.723 4.470 -0.004 0.000 0.235 51 S C 0.217 174.720 174.600 -0.162 0.000 1.043 51 S CA -0.508 57.669 58.200 -0.040 0.000 0.997 51 S CB 0.350 63.543 63.200 -0.011 0.000 0.956 51 S HN 0.559 nan 8.310 nan 0.000 0.535 52 N N 2.288 120.766 118.700 -0.370 0.000 2.514 52 N HA 0.374 5.112 4.740 -0.004 0.000 0.277 52 N C -0.822 174.397 175.510 -0.485 0.000 1.126 52 N CA -0.104 52.595 53.050 -0.584 0.000 0.978 52 N CB 1.145 38.871 38.487 -1.269 0.000 1.106 52 N HN 0.357 nan 8.380 nan 0.000 0.461 53 L N 1.607 122.672 121.223 -0.264 0.000 2.326 53 L HA 0.414 4.751 4.340 -0.004 0.000 0.278 53 L C 1.028 177.876 176.870 -0.037 0.000 1.092 53 L CA -0.708 54.027 54.840 -0.173 0.000 0.810 53 L CB 0.926 42.889 42.059 -0.161 0.000 1.153 53 L HN 0.471 nan 8.230 nan 0.000 0.439 54 A N 2.404 125.199 122.820 -0.042 0.000 2.296 54 A HA 0.380 4.697 4.320 -0.004 0.000 0.264 54 A C 0.380 177.927 177.584 -0.061 0.000 1.097 54 A CA -0.397 51.677 52.037 0.061 0.000 0.811 54 A CB 0.241 19.276 19.000 0.059 0.000 1.072 54 A HN 0.701 nan 8.150 nan 0.000 0.495 55 S N -0.120 115.572 115.700 -0.013 0.000 2.575 55 S HA 0.377 4.845 4.470 -0.004 0.000 0.295 55 S C 1.282 175.834 174.600 -0.081 0.000 1.267 55 S CA 0.967 59.148 58.200 -0.033 0.000 1.074 55 S CB 0.039 63.237 63.200 -0.003 0.000 0.829 55 S HN 2.211 nan 8.310 nan 0.000 0.497 56 G N 1.905 110.652 108.800 -0.087 0.000 2.143 56 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.248 56 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.248 56 G C -0.043 174.729 174.900 -0.214 0.000 0.991 56 G CA -0.047 44.998 45.100 -0.092 0.000 0.689 56 G HN 0.732 nan 8.290 nan 0.000 0.522 57 V N 3.007 122.710 119.914 -0.353 0.000 2.350 57 V HA 0.450 4.568 4.120 -0.004 0.000 0.276 57 V C -0.900 175.046 176.094 -0.247 0.000 1.028 57 V CA -1.453 60.468 62.300 -0.630 0.000 0.860 57 V CB 1.501 32.683 31.823 -1.068 0.000 0.990 57 V HN 0.307 nan 8.190 nan 0.000 0.453 58 P HA 0.040 nan 4.420 nan 0.000 0.267 58 P C 1.034 178.402 177.300 0.114 0.000 1.200 58 P CA 0.052 63.211 63.100 0.097 0.000 0.772 58 P CB 1.152 32.973 31.700 0.201 0.000 0.855 59 V N 2.849 122.789 119.914 0.042 0.000 2.828 59 V HA -0.216 3.902 4.120 -0.004 0.000 0.260 59 V C 2.599 178.691 176.094 -0.003 0.000 1.101 59 V CA 1.661 63.969 62.300 0.013 0.000 1.123 59 V CB -1.374 30.445 31.823 -0.008 0.000 0.704 59 V HN 0.558 nan 8.190 nan 0.000 0.493 60 R N -0.816 119.670 120.500 -0.024 0.000 2.152 60 R HA -0.029 4.309 4.340 -0.004 0.000 0.232 60 R C 0.546 176.693 176.300 -0.254 0.000 1.117 60 R CA 0.819 56.818 56.100 -0.167 0.000 0.981 60 R CB -0.196 29.945 30.300 -0.264 0.000 0.870 60 R HN 0.418 nan 8.270 nan 0.000 0.451 61 F N 0.246 120.179 119.950 -0.027 0.000 2.371 61 F HA 0.223 4.747 4.527 -0.004 0.000 0.329 61 F C 0.758 176.505 175.800 -0.087 0.000 1.107 61 F CA -0.070 57.908 58.000 -0.037 0.000 1.137 61 F CB 1.388 40.401 39.000 0.021 0.000 1.214 61 F HN -0.067 nan 8.300 nan 0.000 0.536 62 S N 0.489 116.238 115.700 0.082 0.000 2.595 62 S HA 0.859 5.327 4.470 -0.004 0.000 0.270 62 S C -0.956 173.611 174.600 -0.055 0.000 1.145 62 S CA -0.639 57.557 58.200 -0.007 0.000 0.825 62 S CB 1.527 64.705 63.200 -0.036 0.000 1.107 62 S HN 1.125 nan 8.310 nan 0.000 0.461 63 G N 0.037 108.816 108.800 -0.035 0.000 2.733 63 G HA2 0.782 4.740 3.960 -0.004 0.000 0.297 63 G HA3 0.782 4.740 3.960 -0.004 0.000 0.297 63 G C -0.801 174.141 174.900 0.069 0.000 1.422 63 G CA -0.070 45.024 45.100 -0.010 0.000 0.942 63 G HN 1.822 nan 8.290 nan 0.000 0.510 64 S N -0.657 115.119 115.700 0.127 0.000 2.752 64 S HA 0.993 5.461 4.470 -0.004 0.000 0.284 64 S C 0.020 174.719 174.600 0.165 0.000 1.189 64 S CA 0.197 58.468 58.200 0.119 0.000 0.835 64 S CB 1.594 64.816 63.200 0.036 0.000 1.192 64 S HN 2.710 nan 8.310 nan 0.000 0.506 65 G N -0.489 108.315 108.800 0.006 0.000 2.361 65 G HA2 0.463 4.421 3.960 -0.004 0.000 0.331 65 G HA3 0.463 4.421 3.960 -0.004 0.000 0.331 65 G C -1.046 173.541 174.900 -0.522 0.000 1.324 65 G CA -0.118 44.803 45.100 -0.299 0.000 0.984 65 G HN 1.591 nan 8.290 nan 0.000 0.586 66 S N -1.572 113.592 115.700 -0.894 0.000 2.611 66 S HA 0.820 5.287 4.470 -0.004 0.000 0.268 66 S C 1.087 175.391 174.600 -0.494 0.000 1.156 66 S CA 0.708 58.581 58.200 -0.546 0.000 0.817 66 S CB 1.035 64.091 63.200 -0.240 0.000 1.122 66 S HN 2.761 nan 8.310 nan 0.000 0.466 67 G N 2.079 110.793 108.800 -0.144 0.000 2.699 67 G HA2 -0.418 3.539 3.960 -0.004 0.000 0.351 67 G HA3 -0.418 3.539 3.960 -0.004 0.000 0.351 67 G C 0.978 175.930 174.900 0.087 0.000 1.191 67 G CA 2.244 47.334 45.100 -0.017 0.000 0.953 67 G HN 1.695 nan 8.290 nan 0.000 0.557 68 T N -3.142 111.426 114.554 0.024 0.000 3.054 68 T HA 0.599 4.947 4.350 -0.004 0.000 0.255 68 T C 0.647 175.404 174.700 0.095 0.000 1.035 68 T CA 1.135 63.300 62.100 0.108 0.000 0.941 68 T CB 0.614 69.521 68.868 0.065 0.000 1.026 68 T HN 0.848 nan 8.240 nan 0.000 0.533 69 S N 0.819 116.465 115.700 -0.091 0.000 2.596 69 S HA 0.710 5.177 4.470 -0.004 0.000 0.318 69 S C -1.706 172.726 174.600 -0.281 0.000 1.097 69 S CA -0.674 57.482 58.200 -0.074 0.000 1.080 69 S CB 0.433 63.591 63.200 -0.071 0.000 0.991 69 S HN 0.393 nan 8.310 nan 0.000 0.471 70 Y N 1.202 121.572 120.300 0.116 0.000 2.633 70 Y HA 0.735 5.283 4.550 -0.004 0.000 0.339 70 Y C 0.357 176.429 175.900 0.286 0.000 1.045 70 Y CA -0.702 57.511 58.100 0.188 0.000 1.098 70 Y CB 2.089 40.678 38.460 0.216 0.000 1.296 70 Y HN 0.640 nan 8.280 nan 0.000 0.494 71 S N 0.827 116.819 115.700 0.486 0.000 2.547 71 S HA 0.689 5.157 4.470 -0.004 0.000 0.270 71 S C -2.110 172.492 174.600 0.003 0.000 1.150 71 S CA -0.868 57.511 58.200 0.299 0.000 0.850 71 S CB 1.518 64.786 63.200 0.112 0.000 1.118 71 S HN 0.814 nan 8.310 nan 0.000 0.461 72 L N 2.042 122.989 121.223 -0.459 0.000 2.346 72 L HA 0.890 5.228 4.340 -0.004 0.000 0.276 72 L C -0.683 175.944 176.870 -0.405 0.000 1.006 72 L CA 0.012 54.386 54.840 -0.777 0.000 0.817 72 L CB 2.102 43.149 42.059 -1.687 0.000 1.272 72 L HN 1.094 nan 8.230 nan 0.000 0.421 73 T N 4.870 119.265 114.554 -0.265 0.000 2.952 73 T HA 0.565 4.913 4.350 -0.004 0.000 0.305 73 T C -0.876 173.692 174.700 -0.219 0.000 1.064 73 T CA -0.528 61.449 62.100 -0.206 0.000 1.008 73 T CB 0.986 69.769 68.868 -0.141 0.000 1.078 73 T HN 0.456 nan 8.240 nan 0.000 0.459 74 I N 4.747 125.146 120.570 -0.286 0.000 2.339 74 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 74 I C 1.669 177.617 176.117 -0.281 0.000 0.994 74 I CA -0.807 60.238 61.300 -0.426 0.000 1.191 74 I CB 1.970 39.645 38.000 -0.542 0.000 1.343 74 I HN 0.883 nan 8.210 nan 0.000 0.458 75 S N 5.257 120.808 115.700 -0.249 0.000 2.387 75 S HA -0.050 4.418 4.470 -0.004 0.000 0.226 75 S C 1.068 175.579 174.600 -0.147 0.000 1.026 75 S CA 0.564 58.666 58.200 -0.162 0.000 0.972 75 S CB 0.040 63.165 63.200 -0.125 0.000 0.814 75 S HN 0.679 nan 8.310 nan 0.000 0.477 76 R N 1.192 121.587 120.500 -0.176 0.000 2.625 76 R HA 0.502 4.840 4.340 -0.004 0.000 0.286 76 R C -1.627 174.582 176.300 -0.152 0.000 1.406 76 R CA -0.408 55.614 56.100 -0.131 0.000 1.052 76 R CB 1.092 31.335 30.300 -0.095 0.000 1.203 76 R HN 0.134 nan 8.270 nan 0.000 0.502 77 V N 4.375 124.208 119.914 -0.136 0.000 2.599 77 V HA 0.117 4.235 4.120 -0.004 0.000 0.300 77 V C 0.468 176.522 176.094 -0.067 0.000 1.034 77 V CA 0.586 62.816 62.300 -0.117 0.000 1.115 77 V CB 0.788 32.558 31.823 -0.090 0.000 0.934 77 V HN 0.720 nan 8.190 nan 0.000 0.485 78 E N 2.460 122.640 120.200 -0.033 0.000 2.378 78 E HA 0.585 4.932 4.350 -0.004 0.000 0.265 78 E C 0.861 177.469 176.600 0.014 0.000 0.932 78 E CA -0.371 56.028 56.400 -0.002 0.000 0.795 78 E CB 2.033 31.749 29.700 0.027 0.000 1.296 78 E HN 0.554 nan 8.360 nan 0.000 0.438 79 A N 1.343 124.164 122.820 0.000 0.000 1.883 79 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 79 A C 1.676 179.269 177.584 0.015 0.000 1.186 79 A CA 1.826 53.854 52.037 -0.015 0.000 0.624 79 A CB -0.586 18.393 19.000 -0.034 0.000 0.822 79 A HN 0.695 nan 8.150 nan 0.000 0.444 80 E N -0.063 120.168 120.200 0.052 0.000 2.533 80 E HA -0.152 4.196 4.350 -0.004 0.000 0.201 80 E C -0.131 176.542 176.600 0.123 0.000 1.097 80 E CA 1.007 57.452 56.400 0.076 0.000 0.887 80 E CB -0.346 29.416 29.700 0.103 0.000 0.855 80 E HN 0.517 nan 8.360 nan 0.000 0.540 81 D N 1.344 121.837 120.400 0.155 0.000 2.348 81 D HA 0.114 4.752 4.640 -0.004 0.000 0.211 81 D C 0.468 176.885 176.300 0.194 0.000 0.998 81 D CA 0.432 54.593 54.000 0.267 0.000 0.873 81 D CB 0.185 41.171 40.800 0.311 0.000 0.925 81 D HN 0.293 nan 8.370 nan 0.000 0.524 82 A N 0.762 123.632 122.820 0.084 0.000 2.566 82 A HA 0.439 4.757 4.320 -0.004 0.000 0.245 82 A C 0.531 178.108 177.584 -0.012 0.000 1.056 82 A CA 0.800 52.865 52.037 0.047 0.000 0.757 82 A CB -0.040 18.953 19.000 -0.012 0.000 0.979 82 A HN 0.275 nan 8.150 nan 0.000 0.508 83 A N 1.977 124.789 122.820 -0.014 0.000 2.395 83 A HA 0.572 4.890 4.320 -0.004 0.000 0.297 83 A C -0.281 177.212 177.584 -0.152 0.000 0.966 83 A CA -0.154 51.787 52.037 -0.160 0.000 0.570 83 A CB -0.288 18.474 19.000 -0.398 0.000 1.447 83 A HN 1.185 nan 8.150 nan 0.000 0.511 84 T N 0.993 115.402 114.554 -0.242 0.000 2.829 84 T HA 0.634 4.982 4.350 -0.004 0.000 0.282 84 T C -1.282 173.168 174.700 -0.418 0.000 0.990 84 T CA 0.338 62.292 62.100 -0.242 0.000 1.028 84 T CB 0.327 69.018 68.868 -0.294 0.000 0.951 84 T HN 0.378 nan 8.240 nan 0.000 0.460 85 Y N 1.687 121.853 120.300 -0.223 0.000 2.341 85 Y HA 0.484 5.032 4.550 -0.003 0.000 0.337 85 Y C -0.417 175.451 175.900 -0.053 0.000 1.014 85 Y CA -0.967 57.111 58.100 -0.036 0.000 1.111 85 Y CB 0.993 39.512 38.460 0.098 0.000 1.194 85 Y HN 0.589 nan 8.280 nan 0.000 0.462 86 Y N 1.426 121.991 120.300 0.443 0.000 2.377 86 Y HA 0.426 4.974 4.550 -0.004 0.000 0.339 86 Y C 0.146 176.206 175.900 0.266 0.000 1.011 86 Y CA -0.767 57.549 58.100 0.361 0.000 1.093 86 Y CB 1.349 40.000 38.460 0.317 0.000 1.201 86 Y HN 0.615 nan 8.280 nan 0.000 0.455 87 c N 4.166 122.858 118.600 0.154 0.000 2.539 87 c HA 0.482 5.050 4.570 -0.004 0.000 0.392 87 c C -0.420 173.621 174.090 -0.082 0.000 1.269 87 c CA -0.046 56.075 56.329 -0.347 0.000 2.250 87 c CB 0.352 42.618 42.510 -0.406 0.000 2.584 87 c HN 0.825 nan 8.230 nan 0.000 0.589 88 Q N 3.312 122.964 119.800 -0.247 0.000 2.353 88 Q HA 0.334 4.671 4.340 -0.004 0.000 0.275 88 Q C -1.816 174.024 176.000 -0.265 0.000 1.029 88 Q CA -0.318 55.289 55.803 -0.326 0.000 0.848 88 Q CB 2.202 30.759 28.738 -0.302 0.000 1.390 88 Q HN 0.890 nan 8.270 nan 0.000 0.401 89 Q N 2.719 122.305 119.800 -0.356 0.000 2.372 89 Q HA 0.263 4.600 4.340 -0.004 0.000 0.273 89 Q C -1.110 174.755 176.000 -0.225 0.000 1.078 89 Q CA -0.256 55.441 55.803 -0.178 0.000 0.806 89 Q CB 1.149 29.802 28.738 -0.141 0.000 1.332 89 Q HN 0.906 nan 8.270 nan 0.000 0.435 90 W N 1.350 122.640 121.300 -0.017 0.000 2.998 90 W HA 0.174 4.831 4.660 -0.004 0.000 0.336 90 W C 1.570 178.098 176.519 0.015 0.000 1.112 90 W CA 0.299 57.632 57.345 -0.021 0.000 1.682 90 W CB 1.139 30.594 29.460 -0.008 0.000 1.065 90 W HN 0.607 nan 8.180 nan 0.000 0.570 91 T N -0.088 114.608 114.554 0.237 0.000 2.803 91 T HA -0.130 4.217 4.350 -0.004 0.000 0.269 91 T C 1.059 175.831 174.700 0.120 0.000 1.052 91 T CA 1.618 63.821 62.100 0.171 0.000 1.136 91 T CB -0.266 68.677 68.868 0.124 0.000 0.864 91 T HN 0.083 nan 8.240 nan 0.000 0.467 92 S N 1.185 116.935 115.700 0.082 0.000 2.566 92 S HA 0.591 5.059 4.470 -0.004 0.000 0.298 92 S C -1.022 173.604 174.600 0.043 0.000 1.083 92 S CA -1.126 57.107 58.200 0.055 0.000 0.978 92 S CB 1.957 65.173 63.200 0.026 0.000 1.073 92 S HN 0.137 nan 8.310 nan 0.000 0.491 93 N N 2.640 121.366 118.700 0.044 0.000 2.408 93 N HA 0.524 5.262 4.740 -0.004 0.000 0.280 93 N C -2.618 172.898 175.510 0.009 0.000 1.002 93 N CA -1.685 51.385 53.050 0.034 0.000 0.907 93 N CB 1.012 39.533 38.487 0.057 0.000 1.161 93 N HN 0.675 nan 8.380 nan 0.000 0.488 94 P HA 0.346 nan 4.420 nan 0.000 0.280 94 P C -2.819 174.423 177.300 -0.096 0.000 1.244 94 P CA -1.086 61.989 63.100 -0.041 0.000 0.784 94 P CB 0.537 32.214 31.700 -0.038 0.000 0.913 95 P HA 0.036 nan 4.420 nan 0.000 0.268 95 P C -0.201 176.897 177.300 -0.337 0.000 1.205 95 P CA 0.401 63.278 63.100 -0.372 0.000 0.771 95 P CB 0.455 31.686 31.700 -0.783 0.000 0.858 96 T N -0.510 113.832 114.554 -0.354 0.000 2.916 96 T HA 0.702 5.049 4.350 -0.004 0.000 0.292 96 T C -0.630 173.856 174.700 -0.356 0.000 1.055 96 T CA -0.604 61.359 62.100 -0.228 0.000 1.009 96 T CB 0.969 69.777 68.868 -0.101 0.000 1.118 96 T HN 0.102 nan 8.240 nan 0.000 0.497 97 F N -0.070 119.795 119.950 -0.141 0.000 2.523 97 F HA 0.721 5.246 4.527 -0.004 0.000 0.329 97 F C 1.169 176.952 175.800 -0.028 0.000 1.061 97 F CA -0.495 57.446 58.000 -0.098 0.000 0.967 97 F CB 1.772 40.679 39.000 -0.156 0.000 1.218 97 F HN 1.013 nan 8.300 nan 0.000 0.480 98 G N -0.113 108.830 108.800 0.238 0.000 2.557 98 G HA2 0.402 4.360 3.960 -0.004 0.000 0.292 98 G HA3 0.402 4.360 3.960 -0.004 0.000 0.292 98 G C 0.909 175.983 174.900 0.289 0.000 1.237 98 G CA -0.286 44.926 45.100 0.187 0.000 0.978 98 G HN 0.900 nan 8.290 nan 0.000 0.498 99 G N -1.494 107.434 108.800 0.214 0.000 2.572 99 G HA2 0.450 4.408 3.960 -0.004 0.000 0.216 99 G HA3 0.450 4.408 3.960 -0.004 0.000 0.216 99 G C 1.002 176.056 174.900 0.256 0.000 1.133 99 G CA 0.990 46.226 45.100 0.226 0.000 0.791 99 G HN 1.995 nan 8.290 nan 0.000 0.538 100 G N -1.098 107.794 108.800 0.153 0.000 2.777 100 G HA2 0.276 4.233 3.960 -0.004 0.000 0.686 100 G HA3 0.276 4.233 3.960 -0.004 0.000 0.686 100 G C -0.179 174.682 174.900 -0.066 0.000 1.177 100 G CA -0.035 44.941 45.100 -0.207 0.000 0.775 100 G HN 1.264 nan 8.290 nan 0.000 0.613 101 T N -0.942 113.604 114.554 -0.013 0.000 2.786 101 T HA 0.662 5.009 4.350 -0.004 0.000 0.283 101 T C 0.008 174.746 174.700 0.063 0.000 0.992 101 T CA -0.482 61.656 62.100 0.063 0.000 0.954 101 T CB 1.684 70.627 68.868 0.126 0.000 0.934 101 T HN 0.780 nan 8.240 nan 0.000 0.440 102 K N 3.641 124.068 120.400 0.044 0.000 2.258 102 K HA 0.465 4.783 4.320 -0.004 0.000 0.284 102 K C -0.857 175.803 176.600 0.100 0.000 1.051 102 K CA -0.887 55.435 56.287 0.058 0.000 0.923 102 K CB 0.650 33.175 32.500 0.043 0.000 1.046 102 K HN 0.622 nan 8.250 nan 0.000 0.474 103 L N 4.877 126.188 121.223 0.146 0.000 2.296 103 L HA 0.327 4.665 4.340 -0.004 0.000 0.286 103 L C -1.050 175.885 176.870 0.109 0.000 1.023 103 L CA 0.131 55.051 54.840 0.134 0.000 0.812 103 L CB 1.213 43.390 42.059 0.197 0.000 1.223 103 L HN 0.734 nan 8.230 nan 0.000 0.421 104 E N 4.230 124.487 120.200 0.095 0.000 2.266 104 E HA 0.470 4.818 4.350 -0.004 0.000 0.268 104 E C -1.161 175.480 176.600 0.069 0.000 0.879 104 E CA -0.939 55.521 56.400 0.099 0.000 0.762 104 E CB 2.045 31.846 29.700 0.168 0.000 1.199 104 E HN 0.437 nan 8.360 nan 0.000 0.422 105 I N 2.585 123.159 120.570 0.006 0.000 2.396 105 I HA 0.061 4.228 4.170 -0.004 0.000 0.289 105 I C 0.206 176.235 176.117 -0.147 0.000 1.056 105 I CA -0.166 61.092 61.300 -0.070 0.000 1.365 105 I CB 0.714 38.635 38.000 -0.131 0.000 1.407 105 I HN 0.481 nan 8.210 nan 0.000 0.509 106 K N 7.295 127.654 120.400 -0.068 0.000 2.142 106 K HA 0.236 4.553 4.320 -0.004 0.000 0.250 106 K C 0.119 176.604 176.600 -0.191 0.000 1.148 106 K CA -0.474 55.796 56.287 -0.029 0.000 1.040 106 K CB -0.070 32.491 32.500 0.102 0.000 1.569 106 K HN 0.521 nan 8.250 nan 0.000 0.361 107 R N 0.224 120.396 120.500 -0.546 0.000 2.571 107 R HA 0.365 4.703 4.340 -0.004 0.000 0.259 107 R C 0.143 176.354 176.300 -0.149 0.000 1.226 107 R CA -0.773 55.122 56.100 -0.342 0.000 1.157 107 R CB -0.372 29.689 30.300 -0.397 0.000 1.220 107 R HN 0.166 nan 8.270 nan 0.000 0.605 108 T N -0.602 113.923 114.554 -0.049 0.000 2.813 108 T HA 0.118 4.465 4.350 -0.004 0.000 0.297 108 T C -0.154 174.641 174.700 0.157 0.000 1.036 108 T CA -0.537 61.597 62.100 0.057 0.000 1.044 108 T CB 0.627 69.518 68.868 0.038 0.000 0.993 108 T HN 0.351 nan 8.240 nan 0.000 0.535 109 V N 2.308 122.335 119.914 0.189 0.000 2.788 109 V HA 0.455 4.572 4.120 -0.004 0.000 0.307 109 V C 0.171 176.403 176.094 0.230 0.000 1.069 109 V CA 0.569 63.019 62.300 0.250 0.000 1.173 109 V CB 0.398 32.324 31.823 0.172 0.000 0.925 109 V HN 1.009 nan 8.190 nan 0.000 0.492 110 A N 6.144 129.152 122.820 0.313 0.000 2.414 110 A HA 0.827 5.145 4.320 -0.004 0.000 0.286 110 A C -0.220 177.505 177.584 0.235 0.000 1.073 110 A CA -0.052 52.127 52.037 0.238 0.000 0.727 110 A CB 1.277 20.405 19.000 0.213 0.000 1.215 110 A HN 1.666 nan 8.150 nan 0.000 0.430 111 A N 4.357 127.270 122.820 0.154 0.000 2.388 111 A HA 0.750 5.068 4.320 -0.004 0.000 0.257 111 A C -2.187 175.401 177.584 0.007 0.000 1.095 111 A CA -1.273 50.809 52.037 0.073 0.000 0.791 111 A CB -0.174 18.868 19.000 0.069 0.000 1.029 111 A HN 0.601 nan 8.150 nan 0.000 0.489 112 P HA 0.224 nan 4.420 nan 0.000 0.277 112 P C -0.627 176.629 177.300 -0.072 0.000 1.240 112 P CA -0.244 62.829 63.100 -0.044 0.000 0.798 112 P CB 1.119 32.664 31.700 -0.258 0.000 0.979 113 S N 0.854 116.538 115.700 -0.027 0.000 2.422 113 S HA 0.330 4.798 4.470 -0.004 0.000 0.298 113 S C 0.113 174.508 174.600 -0.342 0.000 1.118 113 S CA -0.571 57.521 58.200 -0.181 0.000 1.083 113 S CB 0.414 63.611 63.200 -0.006 0.000 0.971 113 S HN 0.189 nan 8.310 nan 0.000 0.478 114 V N 4.850 124.437 119.914 -0.545 0.000 2.427 114 V HA 0.608 4.725 4.120 -0.004 0.000 0.286 114 V C -0.817 174.837 176.094 -0.734 0.000 1.034 114 V CA -0.550 61.476 62.300 -0.456 0.000 0.893 114 V CB 0.584 32.228 31.823 -0.298 0.000 0.982 114 V HN 0.742 nan 8.190 nan 0.000 0.452 115 F N 4.105 123.946 119.950 -0.182 0.000 2.565 115 F HA 0.659 5.184 4.527 -0.003 0.000 0.313 115 F C -0.282 175.243 175.800 -0.459 0.000 1.091 115 F CA -0.720 57.080 58.000 -0.334 0.000 0.915 115 F CB 1.937 40.672 39.000 -0.441 0.000 1.208 115 F HN 0.326 nan 8.300 nan 0.000 0.453 116 I N 2.689 123.091 120.570 -0.279 0.000 2.433 116 I HA 0.542 4.710 4.170 -0.004 0.000 0.292 116 I C -1.693 174.234 176.117 -0.317 0.000 1.001 116 I CA -0.663 60.531 61.300 -0.176 0.000 1.119 116 I CB 1.153 39.205 38.000 0.086 0.000 1.289 116 I HN 0.490 nan 8.210 nan 0.000 0.438 117 F N 8.649 128.683 119.950 0.139 0.000 2.402 117 F HA 0.493 5.019 4.527 -0.003 0.000 0.355 117 F C -2.022 173.700 175.800 -0.130 0.000 1.123 117 F CA -2.128 55.865 58.000 -0.011 0.000 1.021 117 F CB 1.231 40.238 39.000 0.013 0.000 1.160 117 F HN 0.290 nan 8.300 nan 0.000 0.451 118 P HA 0.126 nan 4.420 nan 0.000 0.274 118 P C -2.599 174.603 177.300 -0.164 0.000 1.237 118 P CA -1.360 61.438 63.100 -0.504 0.000 0.793 118 P CB 0.356 31.515 31.700 -0.902 0.000 0.977 119 P HA 0.002 nan 4.420 nan 0.000 0.269 119 P C 0.316 177.553 177.300 -0.105 0.000 1.209 119 P CA 0.157 63.157 63.100 -0.167 0.000 0.776 119 P CB 0.329 31.824 31.700 -0.342 0.000 0.876 120 S N 1.311 116.956 115.700 -0.091 0.000 2.600 120 S HA 0.064 4.531 4.470 -0.004 0.000 0.265 120 S C 0.731 175.304 174.600 -0.044 0.000 1.325 120 S CA -0.166 57.997 58.200 -0.063 0.000 1.002 120 S CB 0.225 63.386 63.200 -0.066 0.000 0.921 120 S HN 0.321 nan 8.310 nan 0.000 0.554 121 D N 0.816 121.201 120.400 -0.025 0.000 2.183 121 D HA -0.012 4.626 4.640 -0.004 0.000 0.203 121 D C 1.778 178.069 176.300 -0.015 0.000 0.969 121 D CA 1.377 55.372 54.000 -0.009 0.000 0.842 121 D CB -0.287 40.512 40.800 -0.002 0.000 0.957 121 D HN 0.796 nan 8.370 nan 0.000 0.484 122 E N 0.317 120.502 120.200 -0.025 0.000 2.152 122 E HA -0.137 4.210 4.350 -0.004 0.000 0.192 122 E C 1.968 178.549 176.600 -0.032 0.000 0.983 122 E CA 0.507 56.891 56.400 -0.026 0.000 0.818 122 E CB -0.008 29.674 29.700 -0.031 0.000 0.758 122 E HN 0.280 nan 8.360 nan 0.000 0.467 123 Q N 0.509 120.282 119.800 -0.045 0.000 2.079 123 Q HA -0.113 4.224 4.340 -0.004 0.000 0.200 123 Q C 2.103 178.071 176.000 -0.053 0.000 0.974 123 Q CA 0.911 56.680 55.803 -0.057 0.000 0.840 123 Q CB 0.090 28.778 28.738 -0.083 0.000 0.898 123 Q HN 0.316 nan 8.270 nan 0.000 0.430 124 L N 0.318 121.515 121.223 -0.044 0.000 2.376 124 L HA -0.072 4.266 4.340 -0.004 0.000 0.219 124 L C 1.854 178.721 176.870 -0.005 0.000 1.133 124 L CA 0.705 55.532 54.840 -0.021 0.000 0.816 124 L CB -0.028 42.039 42.059 0.013 0.000 0.933 124 L HN -0.026 nan 8.230 nan 0.000 0.449 125 K N -0.637 119.757 120.400 -0.010 0.000 2.790 125 K HA 0.006 4.323 4.320 -0.004 0.000 0.229 125 K C 1.141 177.735 176.600 -0.010 0.000 1.040 125 K CA 0.201 56.485 56.287 -0.005 0.000 1.211 125 K CB 0.132 32.628 32.500 -0.006 0.000 1.002 125 K HN 0.082 nan 8.250 nan 0.000 0.479 126 S N -2.176 113.516 115.700 -0.014 0.000 2.648 126 S HA 0.166 4.634 4.470 -0.004 0.000 0.270 126 S C 0.804 175.395 174.600 -0.015 0.000 1.034 126 S CA 0.487 58.678 58.200 -0.016 0.000 1.376 126 S CB 0.698 63.884 63.200 -0.024 0.000 1.227 126 S HN 0.473 nan 8.310 nan 0.000 0.676 127 G N 0.866 109.659 108.800 -0.012 0.000 2.175 127 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.244 127 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.244 127 G C 0.174 175.063 174.900 -0.018 0.000 0.982 127 G CA 0.431 45.527 45.100 -0.007 0.000 0.641 127 G HN 1.058 nan 8.290 nan 0.000 0.527 128 T N -0.354 114.176 114.554 -0.041 0.000 2.863 128 T HA 0.785 5.132 4.350 -0.004 0.000 0.285 128 T C -0.385 174.241 174.700 -0.124 0.000 1.009 128 T CA 0.696 62.756 62.100 -0.065 0.000 0.989 128 T CB 1.498 70.330 68.868 -0.059 0.000 1.004 128 T HN 1.638 nan 8.240 nan 0.000 0.455 129 A N 3.201 125.907 122.820 -0.190 0.000 2.310 129 A HA 0.690 5.008 4.320 -0.004 0.000 0.304 129 A C -0.229 177.147 177.584 -0.346 0.000 1.231 129 A CA -0.603 51.205 52.037 -0.381 0.000 0.799 129 A CB 1.023 19.577 19.000 -0.744 0.000 1.162 129 A HN 0.712 nan 8.150 nan 0.000 0.486 130 S N 1.082 116.618 115.700 -0.274 0.000 2.451 130 S HA 0.596 5.064 4.470 -0.004 0.000 0.301 130 S C -0.291 174.210 174.600 -0.165 0.000 1.116 130 S CA -0.480 57.605 58.200 -0.192 0.000 1.093 130 S CB 1.410 64.544 63.200 -0.111 0.000 1.017 130 S HN 0.618 nan 8.310 nan 0.000 0.482 131 V N 3.703 123.532 119.914 -0.143 0.000 2.409 131 V HA 0.510 4.628 4.120 -0.004 0.000 0.291 131 V C -0.303 175.917 176.094 0.210 0.000 1.020 131 V CA -0.733 61.584 62.300 0.028 0.000 0.848 131 V CB 1.501 33.323 31.823 -0.002 0.000 0.990 131 V HN 0.635 nan 8.190 nan 0.000 0.430 132 V N 3.633 123.799 119.914 0.421 0.000 2.513 132 V HA 0.444 4.561 4.120 -0.004 0.000 0.299 132 V C -0.155 176.297 176.094 0.595 0.000 1.035 132 V CA -0.444 62.172 62.300 0.527 0.000 0.889 132 V CB 1.861 33.948 31.823 0.440 0.000 0.988 132 V HN 1.033 nan 8.190 nan 0.000 0.440 133 c N 6.656 125.559 118.600 0.506 0.000 2.345 133 c HA 0.664 5.232 4.570 -0.004 0.000 0.323 133 c C -0.471 173.726 174.090 0.179 0.000 1.276 133 c CA -0.597 55.827 56.329 0.158 0.000 1.543 133 c CB 0.099 42.463 42.510 -0.244 0.000 2.211 133 c HN 0.921 nan 8.230 nan 0.000 0.493 134 L N 6.036 127.354 121.223 0.158 0.000 2.313 134 L HA 0.641 4.978 4.340 -0.004 0.000 0.283 134 L C -1.306 175.682 176.870 0.197 0.000 1.013 134 L CA -0.626 54.365 54.840 0.251 0.000 0.816 134 L CB 1.504 43.800 42.059 0.395 0.000 1.236 134 L HN 0.622 nan 8.230 nan 0.000 0.419 135 L N 4.891 126.229 121.223 0.193 0.000 2.316 135 L HA 0.417 4.755 4.340 -0.004 0.000 0.280 135 L C -0.412 176.676 176.870 0.364 0.000 1.006 135 L CA -0.071 54.854 54.840 0.142 0.000 0.836 135 L CB 1.403 43.417 42.059 -0.075 0.000 1.221 135 L HN 0.484 nan 8.230 nan 0.000 0.418 136 N N 2.298 121.203 118.700 0.341 0.000 2.400 136 N HA 0.371 5.109 4.740 -0.004 0.000 0.288 136 N C -0.705 174.981 175.510 0.293 0.000 1.024 136 N CA -0.382 52.869 53.050 0.336 0.000 0.894 136 N CB 0.805 39.507 38.487 0.359 0.000 1.173 136 N HN 0.405 nan 8.380 nan 0.000 0.487 137 N N 1.383 120.193 118.700 0.184 0.000 2.650 137 N HA -0.228 4.510 4.740 -0.004 0.000 0.272 137 N C -1.504 174.093 175.510 0.145 0.000 1.058 137 N CA 0.988 54.091 53.050 0.088 0.000 0.765 137 N CB -1.440 37.099 38.487 0.087 0.000 0.902 137 N HN 0.471 nan 8.380 nan 0.000 0.551 138 F N -1.567 118.428 119.950 0.075 0.000 2.611 138 F HA 0.855 5.379 4.527 -0.004 0.000 0.324 138 F C -0.554 175.389 175.800 0.238 0.000 1.061 138 F CA -1.411 56.602 58.000 0.023 0.000 0.954 138 F CB 1.588 40.426 39.000 -0.269 0.000 1.301 138 F HN 0.047 nan 8.300 nan 0.000 0.482 139 Y N 2.063 122.585 120.300 0.370 0.000 2.474 139 Y HA 0.458 5.005 4.550 -0.004 0.000 0.326 139 Y C -2.908 173.296 175.900 0.506 0.000 1.160 139 Y CA -2.042 56.301 58.100 0.404 0.000 1.056 139 Y CB 2.445 41.032 38.460 0.211 0.000 1.330 139 Y HN 0.572 nan 8.280 nan 0.000 0.447 140 P HA 0.116 nan 4.420 nan 0.000 0.277 140 P C 0.244 177.493 177.300 -0.087 0.000 1.276 140 P CA -0.077 62.489 63.100 -0.890 0.000 0.788 140 P CB 1.127 32.467 31.700 -0.601 0.000 1.114 141 R N 0.060 120.395 120.500 -0.276 0.000 2.127 141 R HA -0.133 4.205 4.340 -0.004 0.000 0.238 141 R C 0.130 176.498 176.300 0.112 0.000 1.134 141 R CA 1.239 57.231 56.100 -0.179 0.000 0.975 141 R CB -0.401 29.536 30.300 -0.605 0.000 0.865 141 R HN 0.540 nan 8.270 nan 0.000 0.447 142 E N 0.403 120.607 120.200 0.007 0.000 2.383 142 E HA 0.185 4.533 4.350 -0.004 0.000 0.257 142 E C -0.887 175.743 176.600 0.051 0.000 1.079 142 E CA 0.230 56.628 56.400 -0.003 0.000 0.934 142 E CB 1.119 30.777 29.700 -0.071 0.000 0.978 142 E HN 0.306 nan 8.360 nan 0.000 0.462 143 A N 3.737 126.567 122.820 0.017 0.000 2.520 143 A HA 0.497 4.814 4.320 -0.004 0.000 0.298 143 A C -0.932 176.600 177.584 -0.086 0.000 1.051 143 A CA -0.929 51.082 52.037 -0.043 0.000 0.690 143 A CB 1.466 20.278 19.000 -0.313 0.000 1.281 143 A HN 0.267 nan 8.150 nan 0.000 0.402 144 K N 2.123 122.469 120.400 -0.090 0.000 2.281 144 K HA 0.492 4.810 4.320 -0.004 0.000 0.272 144 K C -1.147 175.383 176.600 -0.116 0.000 1.048 144 K CA -0.191 56.046 56.287 -0.083 0.000 0.898 144 K CB 1.205 33.664 32.500 -0.068 0.000 1.128 144 K HN 0.488 nan 8.250 nan 0.000 0.460 145 V N 4.762 124.607 119.914 -0.114 0.000 2.350 145 V HA 0.277 4.395 4.120 -0.004 0.000 0.276 145 V C 0.031 176.033 176.094 -0.153 0.000 1.028 145 V CA -0.677 61.517 62.300 -0.175 0.000 0.860 145 V CB 1.413 33.142 31.823 -0.157 0.000 0.990 145 V HN 0.540 nan 8.190 nan 0.000 0.453 146 Q N 3.550 123.228 119.800 -0.203 0.000 2.309 146 Q HA 0.323 4.660 4.340 -0.004 0.000 0.270 146 Q C -1.368 174.543 176.000 -0.149 0.000 1.023 146 Q CA -0.421 55.316 55.803 -0.108 0.000 0.758 146 Q CB 2.311 31.011 28.738 -0.063 0.000 1.247 146 Q HN 0.758 nan 8.270 nan 0.000 0.455 147 W N 2.991 124.289 121.300 -0.004 0.000 2.266 147 W HA 0.253 4.911 4.660 -0.004 0.000 0.317 147 W C 0.452 176.947 176.519 -0.041 0.000 1.310 147 W CA -0.132 57.213 57.345 0.001 0.000 1.207 147 W CB 0.781 30.259 29.460 0.030 0.000 1.199 147 W HN 0.159 nan 8.180 nan 0.000 0.544 148 K N 2.547 123.061 120.400 0.190 0.000 2.323 148 K HA 0.563 4.881 4.320 -0.004 0.000 0.259 148 K C -1.271 175.297 176.600 -0.054 0.000 0.947 148 K CA -0.896 55.409 56.287 0.030 0.000 0.819 148 K CB 2.098 34.581 32.500 -0.028 0.000 1.109 148 K HN 0.139 nan 8.250 nan 0.000 0.429 149 V N 3.686 123.483 119.914 -0.196 0.000 2.376 149 V HA 0.110 4.227 4.120 -0.004 0.000 0.287 149 V C -0.467 175.385 176.094 -0.403 0.000 1.015 149 V CA -0.559 61.456 62.300 -0.475 0.000 0.834 149 V CB 1.286 32.730 31.823 -0.632 0.000 1.001 149 V HN 0.881 nan 8.190 nan 0.000 0.428 150 D N 4.058 124.253 120.400 -0.343 0.000 2.870 150 D HA -0.203 4.434 4.640 -0.004 0.000 0.228 150 D C 0.997 177.218 176.300 -0.132 0.000 1.147 150 D CA 1.309 55.195 54.000 -0.189 0.000 0.757 150 D CB -0.955 39.773 40.800 -0.120 0.000 1.091 150 D HN 0.881 nan 8.370 nan 0.000 0.429 151 N N -2.721 115.902 118.700 -0.129 0.000 2.965 151 N HA -0.224 4.513 4.740 -0.004 0.000 0.232 151 N C -0.127 175.336 175.510 -0.078 0.000 0.913 151 N CA 1.281 54.279 53.050 -0.087 0.000 0.981 151 N CB -0.898 37.550 38.487 -0.065 0.000 1.077 151 N HN 0.499 nan 8.380 nan 0.000 0.589 152 A N 1.087 123.847 122.820 -0.100 0.000 2.288 152 A HA 0.656 4.973 4.320 -0.004 0.000 0.320 152 A C 0.494 178.038 177.584 -0.066 0.000 1.217 152 A CA -0.504 51.485 52.037 -0.080 0.000 0.840 152 A CB 0.725 19.670 19.000 -0.092 0.000 1.179 152 A HN 0.218 nan 8.150 nan 0.000 0.504 153 L N 2.808 124.010 121.223 -0.034 0.000 2.462 153 L HA 0.127 4.464 4.340 -0.004 0.000 0.272 153 L C 0.421 177.295 176.870 0.006 0.000 1.166 153 L CA -0.254 54.584 54.840 -0.004 0.000 0.880 153 L CB 0.017 42.076 42.059 -0.001 0.000 1.142 153 L HN 0.654 nan 8.230 nan 0.000 0.473 154 Q N 2.419 122.247 119.800 0.048 0.000 2.193 154 Q HA 0.656 4.994 4.340 -0.004 0.000 0.246 154 Q C -0.255 175.787 176.000 0.071 0.000 0.959 154 Q CA -0.396 55.435 55.803 0.046 0.000 0.904 154 Q CB 2.271 31.044 28.738 0.059 0.000 1.238 154 Q HN 0.822 nan 8.270 nan 0.000 0.469 155 S N -2.849 112.879 115.700 0.048 0.000 2.567 155 S HA 0.582 5.050 4.470 -0.004 0.000 0.270 155 S C 0.489 175.110 174.600 0.035 0.000 1.152 155 S CA -0.106 58.126 58.200 0.052 0.000 0.835 155 S CB 1.331 64.553 63.200 0.037 0.000 1.115 155 S HN 0.929 nan 8.310 nan 0.000 0.459 156 G N 1.965 110.789 108.800 0.040 0.000 2.284 156 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.268 156 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.268 156 G C 0.384 175.294 174.900 0.016 0.000 0.980 156 G CA 0.902 46.018 45.100 0.027 0.000 0.631 156 G HN 1.560 nan 8.290 nan 0.000 0.548 157 N N 0.159 118.862 118.700 0.005 0.000 2.273 157 N HA 0.317 5.055 4.740 -0.004 0.000 0.231 157 N C 0.163 175.642 175.510 -0.051 0.000 1.134 157 N CA 0.666 53.704 53.050 -0.021 0.000 0.856 157 N CB 0.216 38.685 38.487 -0.030 0.000 1.068 157 N HN 0.845 nan 8.380 nan 0.000 0.510 158 S N -1.231 114.462 115.700 -0.013 0.000 2.540 158 S HA 0.449 4.916 4.470 -0.004 0.000 0.275 158 S C -0.930 173.708 174.600 0.063 0.000 1.123 158 S CA -0.881 57.317 58.200 -0.003 0.000 0.907 158 S CB 2.706 65.913 63.200 0.012 0.000 1.081 158 S HN 0.011 nan 8.310 nan 0.000 0.476 159 Q N 0.934 120.776 119.800 0.070 0.000 2.306 159 Q HA 0.522 4.860 4.340 -0.004 0.000 0.265 159 Q C -0.817 175.252 176.000 0.116 0.000 1.022 159 Q CA -0.389 55.461 55.803 0.078 0.000 0.853 159 Q CB 2.281 31.050 28.738 0.051 0.000 1.327 159 Q HN 0.829 nan 8.270 nan 0.000 0.449 160 E N 0.228 120.491 120.200 0.104 0.000 2.263 160 E HA 0.582 4.930 4.350 -0.004 0.000 0.264 160 E C -1.148 175.509 176.600 0.096 0.000 0.923 160 E CA -0.546 55.923 56.400 0.115 0.000 0.802 160 E CB 2.205 31.968 29.700 0.105 0.000 1.228 160 E HN 0.365 nan 8.360 nan 0.000 0.417 161 S N 0.809 116.573 115.700 0.108 0.000 2.543 161 S HA 0.490 4.958 4.470 -0.004 0.000 0.271 161 S C -1.555 173.113 174.600 0.114 0.000 1.148 161 S CA -0.636 57.621 58.200 0.095 0.000 0.914 161 S CB 1.176 64.428 63.200 0.086 0.000 1.096 161 S HN 0.235 nan 8.310 nan 0.000 0.471 162 V N 3.333 123.308 119.914 0.101 0.000 2.769 162 V HA 0.671 4.789 4.120 -0.004 0.000 0.312 162 V C 0.665 176.828 176.094 0.116 0.000 1.061 162 V CA -0.802 61.569 62.300 0.120 0.000 0.931 162 V CB 1.751 33.627 31.823 0.089 0.000 1.010 162 V HN 1.002 nan 8.190 nan 0.000 0.433 163 T N -0.100 114.533 114.554 0.131 0.000 2.824 163 T HA 0.575 4.923 4.350 -0.004 0.000 0.277 163 T C -0.120 174.672 174.700 0.153 0.000 0.975 163 T CA -0.421 61.743 62.100 0.106 0.000 0.966 163 T CB 1.663 70.572 68.868 0.069 0.000 1.054 163 T HN 0.718 nan 8.240 nan 0.000 0.533 164 E N -0.161 120.092 120.200 0.089 0.000 2.312 164 E HA 0.200 4.548 4.350 -0.004 0.000 0.259 164 E C -0.140 176.427 176.600 -0.055 0.000 1.122 164 E CA -0.593 55.860 56.400 0.089 0.000 0.922 164 E CB 0.731 30.455 29.700 0.039 0.000 1.109 164 E HN 0.687 nan 8.360 nan 0.000 0.442 165 Q N 1.628 121.305 119.800 -0.206 0.000 2.274 165 Q HA -0.048 4.290 4.340 -0.004 0.000 0.280 165 Q C -0.485 175.358 176.000 -0.261 0.000 1.047 165 Q CA 0.063 55.555 55.803 -0.517 0.000 0.907 165 Q CB 0.462 28.883 28.738 -0.528 0.000 1.171 165 Q HN 0.535 nan 8.270 nan 0.000 0.381 166 D N 2.135 122.386 120.400 -0.248 0.000 2.425 166 D HA -0.051 4.587 4.640 -0.004 0.000 0.247 166 D C 0.553 176.783 176.300 -0.116 0.000 1.147 166 D CA 0.377 54.293 54.000 -0.140 0.000 0.879 166 D CB 1.034 41.766 40.800 -0.114 0.000 1.179 166 D HN 0.756 nan 8.370 nan 0.000 0.456 167 S N 3.798 119.455 115.700 -0.072 0.000 2.419 167 S HA -0.140 4.328 4.470 -0.004 0.000 0.233 167 S C 1.504 176.082 174.600 -0.036 0.000 1.016 167 S CA 0.693 58.864 58.200 -0.047 0.000 0.974 167 S CB 0.162 63.349 63.200 -0.021 0.000 0.786 167 S HN 0.525 nan 8.310 nan 0.000 0.492 168 K N 0.994 121.371 120.400 -0.038 0.000 2.168 168 K HA 0.023 4.341 4.320 -0.004 0.000 0.201 168 K C 1.243 177.817 176.600 -0.042 0.000 1.049 168 K CA 1.288 57.558 56.287 -0.028 0.000 0.974 168 K CB -0.017 32.474 32.500 -0.016 0.000 0.792 168 K HN 0.592 nan 8.250 nan 0.000 0.463 169 D N -1.491 118.873 120.400 -0.060 0.000 2.433 169 D HA 0.046 4.683 4.640 -0.004 0.000 0.211 169 D C -0.085 176.144 176.300 -0.119 0.000 1.114 169 D CA -0.020 53.939 54.000 -0.068 0.000 0.837 169 D CB 0.561 41.334 40.800 -0.044 0.000 0.984 169 D HN -0.151 nan 8.370 nan 0.000 0.505 170 S N -0.711 114.894 115.700 -0.157 0.000 3.521 170 S HA -0.181 4.286 4.470 -0.004 0.000 0.328 170 S C 0.483 174.896 174.600 -0.312 0.000 1.165 170 S CA 1.072 59.124 58.200 -0.248 0.000 0.941 170 S CB -2.643 60.397 63.200 -0.267 0.000 0.951 170 S HN 0.859 nan 8.310 nan 0.000 0.539 171 T N -1.726 112.674 114.554 -0.256 0.000 2.938 171 T HA 0.796 5.143 4.350 -0.004 0.000 0.285 171 T C -0.363 174.081 174.700 -0.426 0.000 1.028 171 T CA -0.746 61.225 62.100 -0.216 0.000 1.005 171 T CB 1.195 70.016 68.868 -0.078 0.000 1.157 171 T HN 0.146 nan 8.240 nan 0.000 0.550 172 Y N -0.736 119.337 120.300 -0.379 0.000 2.587 172 Y HA 0.692 5.240 4.550 -0.004 0.000 0.337 172 Y C 0.530 176.031 175.900 -0.666 0.000 1.065 172 Y CA -0.900 56.890 58.100 -0.517 0.000 1.126 172 Y CB 2.467 40.528 38.460 -0.665 0.000 1.279 172 Y HN 0.720 nan 8.280 nan 0.000 0.489 173 S N 1.509 117.140 115.700 -0.115 0.000 2.548 173 S HA 0.710 5.178 4.470 -0.004 0.000 0.286 173 S C -1.723 173.035 174.600 0.264 0.000 1.098 173 S CA -0.718 57.547 58.200 0.109 0.000 0.930 173 S CB 1.560 64.826 63.200 0.111 0.000 1.070 173 S HN 0.545 nan 8.310 nan 0.000 0.480 174 L N 2.648 124.130 121.223 0.431 0.000 2.431 174 L HA 0.723 5.060 4.340 -0.004 0.000 0.266 174 L C -0.885 176.129 176.870 0.240 0.000 0.978 174 L CA -0.262 54.776 54.840 0.329 0.000 0.822 174 L CB 1.999 44.302 42.059 0.407 0.000 1.310 174 L HN 0.770 nan 8.230 nan 0.000 0.409 175 S N 1.729 117.547 115.700 0.196 0.000 2.473 175 S HA 0.685 5.153 4.470 -0.004 0.000 0.307 175 S C -0.694 174.024 174.600 0.197 0.000 1.094 175 S CA -0.584 57.735 58.200 0.198 0.000 1.070 175 S CB 1.765 65.072 63.200 0.177 0.000 1.019 175 S HN 0.591 nan 8.310 nan 0.000 0.480 176 S N 2.375 118.225 115.700 0.249 0.000 2.774 176 S HA 0.589 5.057 4.470 -0.004 0.000 0.297 176 S C -0.481 174.407 174.600 0.481 0.000 1.143 176 S CA -0.403 57.991 58.200 0.324 0.000 1.090 176 S CB 0.704 64.092 63.200 0.314 0.000 1.019 176 S HN 1.117 nan 8.310 nan 0.000 0.482 177 T N 4.022 118.763 114.554 0.313 0.000 2.797 177 T HA 0.618 4.965 4.350 -0.004 0.000 0.279 177 T C -0.564 174.121 174.700 -0.024 0.000 0.991 177 T CA -0.753 61.472 62.100 0.209 0.000 0.979 177 T CB 1.050 69.988 68.868 0.117 0.000 0.943 177 T HN 0.561 nan 8.240 nan 0.000 0.444 178 L N 4.423 125.430 121.223 -0.359 0.000 2.276 178 L HA 0.660 4.998 4.340 -0.004 0.000 0.286 178 L C -0.240 176.444 176.870 -0.309 0.000 1.061 178 L CA 0.327 54.824 54.840 -0.572 0.000 0.807 178 L CB 1.352 42.684 42.059 -1.213 0.000 1.177 178 L HN 0.873 nan 8.230 nan 0.000 0.429 179 T N 7.010 121.447 114.554 -0.195 0.000 2.824 179 T HA 0.721 5.068 4.350 -0.004 0.000 0.282 179 T C -0.749 173.893 174.700 -0.096 0.000 0.993 179 T CA -0.456 61.562 62.100 -0.137 0.000 0.967 179 T CB 1.093 69.908 68.868 -0.087 0.000 0.960 179 T HN 0.676 nan 8.240 nan 0.000 0.441 180 L N -0.183 120.989 121.223 -0.084 0.000 2.568 180 L HA 0.840 5.177 4.340 -0.004 0.000 0.257 180 L C -0.044 176.821 176.870 -0.007 0.000 1.024 180 L CA -1.345 53.486 54.840 -0.015 0.000 0.854 180 L CB 1.784 43.878 42.059 0.058 0.000 1.460 180 L HN 0.610 nan 8.230 nan 0.000 0.409 181 S N -0.252 115.466 115.700 0.030 0.000 2.573 181 S HA 0.123 4.591 4.470 -0.004 0.000 0.277 181 S C 0.809 175.456 174.600 0.077 0.000 1.346 181 S CA 0.070 58.291 58.200 0.034 0.000 1.034 181 S CB 1.309 64.531 63.200 0.037 0.000 0.879 181 S HN 0.940 nan 8.310 nan 0.000 0.528 182 K N 1.384 121.820 120.400 0.061 0.000 2.032 182 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 182 K C 2.262 178.942 176.600 0.133 0.000 1.048 182 K CA 1.441 57.795 56.287 0.112 0.000 0.927 182 K CB -0.897 31.643 32.500 0.068 0.000 0.712 182 K HN 0.797 nan 8.250 nan 0.000 0.441 183 A N 1.459 124.327 122.820 0.079 0.000 1.908 183 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 183 A C 1.812 179.431 177.584 0.058 0.000 1.181 183 A CA 2.080 54.150 52.037 0.055 0.000 0.627 183 A CB -0.536 18.485 19.000 0.034 0.000 0.818 183 A HN 0.424 nan 8.150 nan 0.000 0.445 184 D N -2.224 118.232 120.400 0.094 0.000 2.194 184 D HA -0.083 4.555 4.640 -0.004 0.000 0.204 184 D C 1.635 178.055 176.300 0.200 0.000 0.964 184 D CA 1.072 55.141 54.000 0.114 0.000 0.846 184 D CB -0.220 40.663 40.800 0.137 0.000 0.962 184 D HN 0.562 nan 8.370 nan 0.000 0.490 185 Y N 2.128 122.490 120.300 0.104 0.000 2.333 185 Y HA -0.114 4.434 4.550 -0.004 0.000 0.290 185 Y C 1.714 177.699 175.900 0.142 0.000 1.144 185 Y CA 1.281 59.470 58.100 0.148 0.000 1.228 185 Y CB 0.003 38.465 38.460 0.003 0.000 0.985 185 Y HN -0.069 nan 8.280 nan 0.000 0.542 186 E N -0.325 119.873 120.200 -0.004 0.000 2.502 186 E HA -0.071 4.277 4.350 -0.004 0.000 0.194 186 E C 1.442 177.952 176.600 -0.150 0.000 1.062 186 E CA 0.184 56.519 56.400 -0.109 0.000 0.867 186 E CB 0.075 29.759 29.700 -0.027 0.000 0.888 186 E HN 0.503 nan 8.360 nan 0.000 0.510 187 K N 0.240 120.499 120.400 -0.235 0.000 2.444 187 K HA 0.054 4.372 4.320 -0.004 0.000 0.193 187 K C 0.223 176.394 176.600 -0.714 0.000 1.024 187 K CA 0.468 56.476 56.287 -0.465 0.000 1.077 187 K CB 0.312 32.469 32.500 -0.570 0.000 0.833 187 K HN 0.138 nan 8.250 nan 0.000 0.517 188 H N -0.668 118.386 119.070 -0.025 0.000 2.865 188 H HA 0.279 4.833 4.556 -0.004 0.000 0.372 188 H C 0.345 175.640 175.328 -0.054 0.000 1.173 188 H CA -0.709 55.289 56.048 -0.085 0.000 1.147 188 H CB 2.087 31.709 29.762 -0.233 0.000 1.805 188 H HN -0.226 nan 8.280 nan 0.000 0.553 189 K N 0.613 121.026 120.400 0.021 0.000 2.157 189 K HA 0.163 4.480 4.320 -0.004 0.000 0.207 189 K C 0.211 176.798 176.600 -0.022 0.000 1.030 189 K CA 0.447 56.737 56.287 0.004 0.000 0.965 189 K CB 0.399 32.890 32.500 -0.014 0.000 0.877 189 K HN 0.152 nan 8.250 nan 0.000 0.460 190 V N 2.703 122.538 119.914 -0.130 0.000 2.408 190 V HA 0.111 4.229 4.120 -0.004 0.000 0.267 190 V C -0.857 175.011 176.094 -0.376 0.000 1.047 190 V CA -0.297 61.888 62.300 -0.192 0.000 0.937 190 V CB -0.003 31.738 31.823 -0.136 0.000 0.999 190 V HN 0.145 nan 8.190 nan 0.000 0.472 191 Y N 3.391 123.425 120.300 -0.444 0.000 2.334 191 Y HA 0.705 5.253 4.550 -0.003 0.000 0.336 191 Y C 0.430 176.223 175.900 -0.177 0.000 0.960 191 Y CA -0.214 57.687 58.100 -0.332 0.000 1.164 191 Y CB 1.756 39.891 38.460 -0.540 0.000 1.155 191 Y HN 0.759 nan 8.280 nan 0.000 0.478 192 A N 1.948 124.834 122.820 0.110 0.000 2.430 192 A HA 0.774 5.092 4.320 -0.004 0.000 0.300 192 A C -1.528 176.062 177.584 0.010 0.000 1.124 192 A CA -0.721 51.362 52.037 0.076 0.000 0.766 192 A CB 1.364 20.352 19.000 -0.021 0.000 1.328 192 A HN 0.767 nan 8.150 nan 0.000 0.424 193 c N 0.538 119.021 118.600 -0.196 0.000 2.364 193 c HA 0.729 5.297 4.570 -0.004 0.000 0.324 193 c C -0.487 173.416 174.090 -0.312 0.000 1.234 193 c CA -0.296 55.725 56.329 -0.513 0.000 1.417 193 c CB 0.079 42.176 42.510 -0.688 0.000 2.101 193 c HN 0.931 nan 8.230 nan 0.000 0.466 194 E N 3.866 123.894 120.200 -0.287 0.000 2.171 194 E HA 0.702 5.050 4.350 -0.004 0.000 0.271 194 E C -1.385 175.094 176.600 -0.201 0.000 0.916 194 E CA -0.406 55.879 56.400 -0.191 0.000 0.774 194 E CB 1.606 31.228 29.700 -0.130 0.000 1.128 194 E HN 0.614 nan 8.360 nan 0.000 0.403 195 V N 3.640 123.450 119.914 -0.174 0.000 2.531 195 V HA 0.390 4.508 4.120 -0.004 0.000 0.301 195 V C -0.216 175.807 176.094 -0.118 0.000 1.034 195 V CA -0.720 61.479 62.300 -0.168 0.000 0.865 195 V CB 1.786 33.486 31.823 -0.204 0.000 0.995 195 V HN 0.837 nan 8.190 nan 0.000 0.424 196 T N 1.408 115.904 114.554 -0.097 0.000 2.792 196 T HA 0.675 5.023 4.350 -0.004 0.000 0.280 196 T C -0.947 173.738 174.700 -0.025 0.000 0.990 196 T CA -0.514 61.548 62.100 -0.063 0.000 0.960 196 T CB 1.396 70.225 68.868 -0.066 0.000 0.939 196 T HN 0.835 nan 8.240 nan 0.000 0.439 197 H N 2.413 121.411 119.070 -0.121 0.000 3.029 197 H HA 0.259 4.813 4.556 -0.004 0.000 0.358 197 H C 0.631 175.921 175.328 -0.064 0.000 1.129 197 H CA -0.399 55.579 56.048 -0.117 0.000 1.230 197 H CB 2.471 32.129 29.762 -0.174 0.000 1.827 197 H HN 0.870 nan 8.280 nan 0.000 0.530 198 Q N 2.608 122.043 119.800 -0.609 0.000 2.224 198 Q HA -0.182 4.155 4.340 -0.004 0.000 0.213 198 Q C 1.526 177.479 176.000 -0.079 0.000 0.998 198 Q CA 2.440 58.042 55.803 -0.333 0.000 0.895 198 Q CB -0.181 28.314 28.738 -0.405 0.000 0.926 198 Q HN 0.867 nan 8.270 nan 0.000 0.417 199 G N 0.431 109.323 108.800 0.154 0.000 2.402 199 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.216 199 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.216 199 G C 0.461 175.441 174.900 0.134 0.000 1.162 199 G CA 0.665 45.910 45.100 0.242 0.000 0.777 199 G HN 0.302 nan 8.290 nan 0.000 0.539 200 L N 0.730 122.023 121.223 0.117 0.000 2.395 200 L HA 0.428 4.766 4.340 -0.004 0.000 0.269 200 L C 1.797 178.676 176.870 0.014 0.000 1.133 200 L CA 0.037 54.901 54.840 0.040 0.000 0.812 200 L CB 1.099 43.162 42.059 0.007 0.000 1.125 200 L HN 0.081 nan 8.230 nan 0.000 0.452 201 S N 0.637 116.338 115.700 0.002 0.000 2.359 201 S HA -0.099 4.369 4.470 -0.004 0.000 0.224 201 S C 0.783 175.374 174.600 -0.015 0.000 1.035 201 S CA 0.843 59.040 58.200 -0.006 0.000 1.018 201 S CB -0.641 62.554 63.200 -0.008 0.000 0.876 201 S HN 0.884 nan 8.310 nan 0.000 0.448 202 S N 0.416 116.103 115.700 -0.022 0.000 2.564 202 S HA 0.645 5.112 4.470 -0.004 0.000 0.274 202 S C -3.517 171.059 174.600 -0.039 0.000 1.124 202 S CA -1.851 56.331 58.200 -0.030 0.000 0.869 202 S CB 1.155 64.337 63.200 -0.029 0.000 1.105 202 S HN -0.007 nan 8.310 nan 0.000 0.472 203 P HA 0.124 nan 4.420 nan 0.000 0.256 203 P C 0.007 177.265 177.300 -0.069 0.000 1.173 203 P CA -0.121 62.943 63.100 -0.060 0.000 0.768 203 P CB -0.011 31.654 31.700 -0.059 0.000 0.758 204 V N 1.815 121.678 119.914 -0.086 0.000 2.785 204 V HA 0.665 4.783 4.120 -0.004 0.000 0.300 204 V C 0.066 176.092 176.094 -0.113 0.000 1.062 204 V CA -0.141 62.101 62.300 -0.097 0.000 1.029 204 V CB 1.599 33.353 31.823 -0.115 0.000 1.024 204 V HN 0.389 nan 8.190 nan 0.000 0.477 205 T N 3.020 117.512 114.554 -0.102 0.000 2.937 205 T HA 0.575 4.923 4.350 -0.004 0.000 0.297 205 T C -0.680 173.966 174.700 -0.090 0.000 0.991 205 T CA -0.545 61.494 62.100 -0.103 0.000 0.990 205 T CB 1.465 70.285 68.868 -0.078 0.000 0.991 205 T HN 0.760 nan 8.240 nan 0.000 0.440 206 K N 2.308 122.649 120.400 -0.099 0.000 2.323 206 K HA 0.788 5.106 4.320 -0.004 0.000 0.259 206 K C -0.316 176.291 176.600 0.011 0.000 0.947 206 K CA -0.505 55.746 56.287 -0.060 0.000 0.819 206 K CB 1.463 33.897 32.500 -0.109 0.000 1.109 206 K HN 0.754 nan 8.250 nan 0.000 0.429 207 S N 1.527 117.277 115.700 0.083 0.000 2.776 207 S HA 0.877 5.345 4.470 -0.004 0.000 0.292 207 S C -1.199 173.582 174.600 0.302 0.000 1.187 207 S CA -0.912 57.382 58.200 0.157 0.000 0.834 207 S CB 0.967 64.190 63.200 0.038 0.000 1.199 207 S HN 0.495 nan 8.310 nan 0.000 0.514 208 F N -1.164 118.868 119.950 0.137 0.000 2.719 208 F HA 0.696 5.221 4.527 -0.003 0.000 0.309 208 F C -1.864 174.037 175.800 0.168 0.000 1.138 208 F CA -1.122 56.959 58.000 0.135 0.000 0.943 208 F CB 0.646 39.733 39.000 0.146 0.000 1.304 208 F HN 0.576 nan 8.300 nan 0.000 0.445 209 N N 1.653 120.486 118.700 0.221 0.000 2.422 209 N HA 0.316 5.054 4.740 -0.004 0.000 0.266 209 N C -0.888 174.776 175.510 0.257 0.000 1.007 209 N CA -0.935 52.185 53.050 0.116 0.000 0.941 209 N CB 1.303 39.849 38.487 0.098 0.000 1.115 209 N HN 0.614 nan 8.380 nan 0.000 0.492 210 R N 1.991 122.592 120.500 0.168 0.000 2.494 210 R HA -0.057 4.280 4.340 -0.004 0.000 0.291 210 R C 0.726 177.125 176.300 0.164 0.000 0.953 210 R CA 0.996 57.213 56.100 0.196 0.000 1.098 210 R CB -0.309 29.961 30.300 -0.050 0.000 0.911 210 R HN 0.938 nan 8.270 nan 0.000 0.407 211 G N 3.226 112.151 108.800 0.208 0.000 2.258 211 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.274 211 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.274 211 G C 0.522 175.489 174.900 0.112 0.000 1.021 211 G CA 0.769 45.951 45.100 0.136 0.000 0.798 211 G HN 0.848 nan 8.290 nan 0.000 0.507 212 E N -1.087 119.198 120.200 0.141 0.000 2.102 212 E HA 0.132 4.480 4.350 -0.004 0.000 0.190 212 E C 1.676 178.330 176.600 0.091 0.000 0.971 212 E CA 1.189 57.653 56.400 0.108 0.000 0.821 212 E CB 0.098 29.871 29.700 0.123 0.000 0.777 212 E HN 0.985 nan 8.360 nan 0.000 0.460 213 C N 0.000 119.361 119.300 0.102 0.000 2.653 213 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 213 C CA 0.000 59.061 59.018 0.071 0.000 1.963 213 C CB 0.000 27.782 27.740 0.069 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568