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 1ajk_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTGIVSSFFT YTGPAHGTQW DEIDIEFLGK DTTKVQFNYY TNGVGGHEKV DATA SEQUENCE ISLGFDASKG FHTYAFDWQP GYIKWYVDGV LKHTATANIP STPGKIMMNL DATA SEQUENCE WNGTXXDDWL GSYNGANPLY AEYDWVKYTS NQTGGSFFEP FNSYNSGTWE DATA SEQUENCE KADGYSNGGV FNcTWRANNV NFTNDGKLKL GLTSSAYNKF DcAEYRSTNI DATA SEQUENCE YGYGLYEVSM KPAK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.482 175.510 -0.046 0.000 1.280 1 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 1 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 2 T N 1.585 116.096 114.554 -0.071 0.000 2.829 2 T HA 0.432 4.790 4.350 0.013 0.000 0.293 2 T C 0.622 175.191 174.700 -0.218 0.000 0.970 2 T CA 0.568 62.571 62.100 -0.162 0.000 1.168 2 T CB 0.645 69.409 68.868 -0.173 0.000 0.911 2 T HN 0.473 nan 8.240 nan 0.000 0.535 3 G N 3.035 111.649 108.800 -0.310 0.000 3.329 3 G HA2 0.496 4.464 3.960 0.013 0.000 0.180 3 G HA3 0.496 4.464 3.960 0.013 0.000 0.180 3 G C -0.211 174.142 174.900 -0.913 0.000 1.640 3 G CA -0.562 44.250 45.100 -0.480 0.000 1.018 3 G HN 0.574 nan 8.290 nan 0.000 0.581 4 I N 1.022 121.024 120.570 -0.947 0.000 2.395 4 I HA 0.431 4.609 4.170 0.013 0.000 0.289 4 I C -0.249 175.445 176.117 -0.705 0.000 1.023 4 I CA -0.589 60.156 61.300 -0.925 0.000 1.350 4 I CB 0.909 38.458 38.000 -0.753 0.000 1.409 4 I HN -0.113 nan 8.210 nan 0.000 0.507 5 V N 5.475 124.876 119.914 -0.855 0.000 2.638 5 V HA 0.472 4.600 4.120 0.013 0.000 0.306 5 V C -0.092 175.798 176.094 -0.340 0.000 1.052 5 V CA -0.538 61.361 62.300 -0.669 0.000 0.885 5 V CB 2.210 33.362 31.823 -1.118 0.000 0.999 5 V HN 0.813 nan 8.190 nan 0.000 0.424 6 S N 2.736 118.422 115.700 -0.024 0.000 2.503 6 S HA 0.868 5.346 4.470 0.013 0.000 0.301 6 S C -0.250 174.594 174.600 0.406 0.000 1.087 6 S CA -0.623 57.689 58.200 0.187 0.000 1.042 6 S CB 1.862 65.116 63.200 0.091 0.000 1.043 6 S HN 1.042 nan 8.310 nan 0.000 0.489 7 S N 1.534 117.579 115.700 0.576 0.000 2.651 7 S HA 0.852 5.330 4.470 0.013 0.000 0.279 7 S C -1.534 173.587 174.600 0.868 0.000 1.148 7 S CA -0.829 57.778 58.200 0.677 0.000 0.837 7 S CB 1.516 65.098 63.200 0.637 0.000 1.138 7 S HN 0.603 nan 8.310 nan 0.000 0.478 8 F N 2.271 122.654 119.950 0.722 0.000 2.585 8 F HA 0.762 5.297 4.527 0.014 0.000 0.319 8 F C -1.734 174.527 175.800 0.767 0.000 1.165 8 F CA -1.036 57.360 58.000 0.660 0.000 0.949 8 F CB 1.283 40.656 39.000 0.622 0.000 1.218 8 F HN 0.839 nan 8.300 nan 0.000 0.453 9 F N 1.745 121.578 119.950 -0.194 0.000 2.713 9 F HA 0.788 5.323 4.527 0.014 0.000 0.311 9 F C -1.199 174.552 175.800 -0.082 0.000 1.141 9 F CA -0.985 57.018 58.000 0.006 0.000 0.939 9 F CB 0.912 40.026 39.000 0.191 0.000 1.325 9 F HN 0.411 nan 8.300 nan 0.000 0.453 10 T N -0.501 114.110 114.554 0.094 0.000 2.929 10 T HA 0.695 5.053 4.350 0.013 0.000 0.284 10 T C -1.648 173.196 174.700 0.240 0.000 1.014 10 T CA -0.661 61.437 62.100 -0.003 0.000 1.051 10 T CB 2.035 70.813 68.868 -0.151 0.000 1.028 10 T HN 0.996 nan 8.240 nan 0.000 0.485 11 Y N -0.092 120.234 120.300 0.043 0.000 2.519 11 Y HA 0.568 5.125 4.550 0.011 0.000 0.336 11 Y C -0.866 175.051 175.900 0.029 0.000 1.089 11 Y CA -0.493 57.703 58.100 0.161 0.000 1.025 11 Y CB 2.247 40.868 38.460 0.268 0.000 1.318 11 Y HN 1.069 nan 8.280 nan 0.000 0.452 12 T N 3.059 117.186 114.554 -0.711 0.000 2.868 12 T HA 0.851 5.209 4.350 0.013 0.000 0.306 12 T C -0.886 173.411 174.700 -0.672 0.000 1.224 12 T CA 0.111 61.860 62.100 -0.586 0.000 1.012 12 T CB 1.500 70.236 68.868 -0.221 0.000 1.221 12 T HN 1.433 nan 8.240 nan 0.000 0.499 13 G N 2.181 110.856 108.800 -0.209 0.000 2.340 13 G HA2 0.467 4.435 3.960 0.013 0.000 0.299 13 G HA3 0.467 4.435 3.960 0.013 0.000 0.299 13 G C -2.586 172.358 174.900 0.073 0.000 1.291 13 G CA -0.583 44.472 45.100 -0.076 0.000 0.841 13 G HN 0.445 nan 8.290 nan 0.000 0.500 14 P HA -0.033 nan 4.420 nan 0.000 0.218 14 P C 1.952 179.234 177.300 -0.029 0.000 1.146 14 P CA 2.140 65.251 63.100 0.018 0.000 0.813 14 P CB 0.079 31.787 31.700 0.014 0.000 0.778 15 A N -1.198 121.570 122.820 -0.087 0.000 2.125 15 A HA -0.187 4.141 4.320 0.013 0.000 0.219 15 A C 1.333 178.709 177.584 -0.348 0.000 1.156 15 A CA 1.439 53.333 52.037 -0.239 0.000 0.671 15 A CB -1.440 17.332 19.000 -0.381 0.000 0.794 15 A HN 0.325 nan 8.150 nan 0.000 0.459 16 H N -2.056 117.012 119.070 -0.003 0.000 2.652 16 H HA 0.392 4.956 4.556 0.013 0.000 0.274 16 H C 1.328 176.645 175.328 -0.019 0.000 1.021 16 H CA 0.393 56.433 56.048 -0.013 0.000 1.187 16 H CB 0.531 30.286 29.762 -0.011 0.000 1.505 16 H HN 0.531 nan 8.280 nan 0.000 0.530 17 G N 1.468 110.301 108.800 0.055 0.000 2.149 17 G HA2 -0.288 3.680 3.960 0.013 0.000 0.235 17 G HA3 -0.288 3.680 3.960 0.013 0.000 0.235 17 G C 0.394 175.320 174.900 0.045 0.000 1.018 17 G CA 0.497 45.617 45.100 0.034 0.000 0.728 17 G HN 0.640 nan 8.290 nan 0.000 0.508 18 T N -3.290 111.301 114.554 0.060 0.000 2.838 18 T HA 0.709 5.067 4.350 0.013 0.000 0.292 18 T C 0.161 174.903 174.700 0.069 0.000 1.113 18 T CA 0.040 62.173 62.100 0.054 0.000 1.008 18 T CB 1.702 70.596 68.868 0.044 0.000 1.259 18 T HN 0.988 nan 8.240 nan 0.000 0.520 19 Q N 0.178 120.026 119.800 0.080 0.000 2.454 19 Q HA 0.189 4.537 4.340 0.013 0.000 0.247 19 Q C -0.899 175.198 176.000 0.162 0.000 1.028 19 Q CA -0.854 55.021 55.803 0.119 0.000 0.910 19 Q CB 0.467 29.269 28.738 0.106 0.000 1.276 19 Q HN 0.735 nan 8.270 nan 0.000 0.489 20 W N 3.163 124.451 121.300 -0.021 0.000 2.481 20 W HA 0.304 4.967 4.660 0.005 0.000 0.320 20 W C -1.624 174.879 176.519 -0.026 0.000 1.209 20 W CA -0.746 56.551 57.345 -0.081 0.000 1.400 20 W CB 0.146 29.587 29.460 -0.030 0.000 1.361 20 W HN 0.651 nan 8.180 nan 0.000 0.456 21 D N 4.178 124.684 120.400 0.177 0.000 2.505 21 D HA 0.339 4.987 4.640 0.013 0.000 0.249 21 D C -1.056 175.292 176.300 0.079 0.000 1.082 21 D CA -0.265 53.773 54.000 0.064 0.000 0.839 21 D CB 1.843 42.685 40.800 0.070 0.000 1.317 21 D HN 0.466 nan 8.370 nan 0.000 0.497 22 E N 1.910 122.162 120.200 0.086 0.000 2.363 22 E HA 0.463 4.821 4.350 0.013 0.000 0.281 22 E C -1.605 175.056 176.600 0.102 0.000 0.953 22 E CA -0.579 55.946 56.400 0.208 0.000 0.778 22 E CB 1.424 31.479 29.700 0.592 0.000 1.220 22 E HN 0.328 nan 8.360 nan 0.000 0.431 23 I N 3.097 123.624 120.570 -0.071 0.000 2.465 23 I HA 0.409 4.587 4.170 0.013 0.000 0.291 23 I C -0.827 175.278 176.117 -0.020 0.000 1.014 23 I CA -0.870 60.282 61.300 -0.248 0.000 1.093 23 I CB 1.792 39.162 38.000 -1.049 0.000 1.267 23 I HN 0.437 nan 8.210 nan 0.000 0.431 24 D N 6.477 127.016 120.400 0.232 0.000 2.340 24 D HA 0.625 5.273 4.640 0.013 0.000 0.240 24 D C -0.609 176.018 176.300 0.546 0.000 1.001 24 D CA -0.204 54.031 54.000 0.392 0.000 0.888 24 D CB 2.984 43.968 40.800 0.308 0.000 1.310 24 D HN 0.259 nan 8.370 nan 0.000 0.474 25 I N 1.354 122.289 120.570 0.609 0.000 2.439 25 I HA 0.259 4.437 4.170 0.013 0.000 0.285 25 I C -0.244 176.030 176.117 0.262 0.000 1.021 25 I CA -0.421 61.195 61.300 0.527 0.000 1.091 25 I CB 1.639 40.076 38.000 0.728 0.000 1.242 25 I HN 0.045 nan 8.210 nan 0.000 0.439 26 E N 5.244 125.403 120.200 -0.068 0.000 2.317 26 E HA 0.576 4.934 4.350 0.013 0.000 0.270 26 E C -1.651 174.693 176.600 -0.427 0.000 0.885 26 E CA -0.744 55.611 56.400 -0.076 0.000 0.760 26 E CB 3.003 32.702 29.700 -0.001 0.000 1.227 26 E HN 0.269 nan 8.360 nan 0.000 0.434 27 F N 2.072 121.975 119.950 -0.077 0.000 2.477 27 F HA 0.362 4.897 4.527 0.014 0.000 0.335 27 F C -0.276 175.413 175.800 -0.185 0.000 1.130 27 F CA -0.766 57.145 58.000 -0.149 0.000 0.948 27 F CB 0.960 39.867 39.000 -0.154 0.000 1.154 27 F HN 0.116 nan 8.300 nan 0.000 0.439 28 L N 2.950 124.136 121.223 -0.062 0.000 2.292 28 L HA 0.368 4.716 4.340 0.013 0.000 0.284 28 L C 1.404 178.205 176.870 -0.114 0.000 1.065 28 L CA -0.390 54.359 54.840 -0.151 0.000 0.806 28 L CB 1.193 43.149 42.059 -0.172 0.000 1.175 28 L HN 0.919 nan 8.230 nan 0.000 0.431 29 G N 2.469 111.171 108.800 -0.163 0.000 2.498 29 G HA2 -0.240 3.728 3.960 0.013 0.000 0.219 29 G HA3 -0.240 3.728 3.960 0.013 0.000 0.219 29 G C 1.472 176.331 174.900 -0.068 0.000 1.119 29 G CA 0.662 45.691 45.100 -0.120 0.000 0.766 29 G HN 0.848 nan 8.290 nan 0.000 0.552 30 K N -0.598 119.757 120.400 -0.075 0.000 2.211 30 K HA -0.037 4.290 4.320 0.013 0.000 0.203 30 K C 0.087 176.660 176.600 -0.044 0.000 1.050 30 K CA 1.330 57.592 56.287 -0.042 0.000 0.945 30 K CB 0.308 32.779 32.500 -0.048 0.000 0.732 30 K HN 0.107 nan 8.250 nan 0.000 0.451 31 D N 0.503 120.869 120.400 -0.055 0.000 2.351 31 D HA 0.025 4.673 4.640 0.013 0.000 0.235 31 D C -0.544 175.731 176.300 -0.042 0.000 1.331 31 D CA -0.357 53.612 54.000 -0.052 0.000 0.959 31 D CB 1.285 42.043 40.800 -0.069 0.000 1.432 31 D HN 0.208 nan 8.370 nan 0.000 0.544 32 T N -0.825 113.716 114.554 -0.022 0.000 3.272 32 T HA 0.023 4.381 4.350 0.013 0.000 0.250 32 T C 1.392 176.089 174.700 -0.004 0.000 1.082 32 T CA 0.557 62.666 62.100 0.015 0.000 0.968 32 T CB -0.314 68.549 68.868 -0.008 0.000 1.015 32 T HN 0.296 nan 8.240 nan 0.000 0.563 33 T N -1.761 112.761 114.554 -0.054 0.000 3.107 33 T HA 0.315 4.673 4.350 0.013 0.000 0.249 33 T C 0.451 175.044 174.700 -0.178 0.000 1.096 33 T CA -0.266 61.764 62.100 -0.116 0.000 1.012 33 T CB -0.012 68.799 68.868 -0.095 0.000 0.977 33 T HN 0.350 nan 8.240 nan 0.000 0.527 34 K N 0.108 120.424 120.400 -0.141 0.000 2.350 34 K HA 0.755 5.083 4.320 0.013 0.000 0.241 34 K C -1.663 174.791 176.600 -0.242 0.000 0.994 34 K CA -0.982 55.179 56.287 -0.209 0.000 0.839 34 K CB 2.984 35.362 32.500 -0.204 0.000 1.244 34 K HN 0.011 nan 8.250 nan 0.000 0.443 35 V N 1.091 120.750 119.914 -0.426 0.000 2.876 35 V HA 0.330 4.458 4.120 0.013 0.000 0.312 35 V C -1.567 174.039 176.094 -0.813 0.000 1.085 35 V CA -0.530 61.345 62.300 -0.708 0.000 0.945 35 V CB 2.031 33.403 31.823 -0.751 0.000 1.017 35 V HN 0.786 nan 8.190 nan 0.000 0.428 36 Q N 3.725 123.075 119.800 -0.750 0.000 2.322 36 Q HA 0.548 4.896 4.340 0.013 0.000 0.265 36 Q C -1.947 173.742 176.000 -0.519 0.000 0.985 36 Q CA -0.549 54.884 55.803 -0.617 0.000 0.849 36 Q CB 1.517 30.045 28.738 -0.350 0.000 1.274 36 Q HN 0.653 nan 8.270 nan 0.000 0.449 37 F N 2.394 122.066 119.950 -0.464 0.000 2.458 37 F HA 0.608 5.142 4.527 0.012 0.000 0.330 37 F C 0.485 176.047 175.800 -0.396 0.000 1.082 37 F CA -0.869 56.752 58.000 -0.631 0.000 0.995 37 F CB 1.525 39.648 39.000 -1.461 0.000 1.170 37 F HN 0.566 nan 8.300 nan 0.000 0.478 38 N N 0.606 119.354 118.700 0.080 0.000 3.116 38 N HA 0.491 5.239 4.740 0.013 0.000 0.244 38 N C -2.018 173.691 175.510 0.331 0.000 1.485 38 N CA -0.718 52.395 53.050 0.105 0.000 0.884 38 N CB 1.848 40.318 38.487 -0.028 0.000 1.415 38 N HN 0.506 nan 8.380 nan 0.000 0.524 39 Y N -1.586 118.701 120.300 -0.022 0.000 2.604 39 Y HA 0.653 5.213 4.550 0.016 0.000 0.331 39 Y C -2.033 173.710 175.900 -0.261 0.000 1.158 39 Y CA -1.021 57.045 58.100 -0.056 0.000 1.056 39 Y CB 0.590 39.009 38.460 -0.068 0.000 1.330 39 Y HN 0.383 nan 8.280 nan 0.000 0.457 40 Y N 0.511 120.779 120.300 -0.053 0.000 2.409 40 Y HA 0.704 5.259 4.550 0.010 0.000 0.343 40 Y C -0.409 175.386 175.900 -0.175 0.000 0.973 40 Y CA -0.936 56.983 58.100 -0.302 0.000 1.064 40 Y CB 2.778 40.705 38.460 -0.888 0.000 1.207 40 Y HN 0.721 nan 8.280 nan 0.000 0.452 41 T N 3.374 117.936 114.554 0.014 0.000 2.815 41 T HA 0.209 4.567 4.350 0.013 0.000 0.289 41 T C 0.042 174.759 174.700 0.028 0.000 1.000 41 T CA -0.931 61.206 62.100 0.060 0.000 0.958 41 T CB 0.339 69.283 68.868 0.128 0.000 0.944 41 T HN 0.832 nan 8.240 nan 0.000 0.442 42 N N 2.232 120.957 118.700 0.042 0.000 2.727 42 N HA -0.274 4.474 4.740 0.013 0.000 0.249 42 N C 1.055 176.597 175.510 0.054 0.000 1.048 42 N CA 0.653 53.745 53.050 0.071 0.000 0.714 42 N CB -0.857 37.674 38.487 0.073 0.000 0.959 42 N HN 1.252 nan 8.380 nan 0.000 0.544 43 G N -1.819 106.950 108.800 -0.053 0.000 2.179 43 G HA2 -0.302 3.666 3.960 0.013 0.000 0.260 43 G HA3 -0.302 3.666 3.960 0.013 0.000 0.260 43 G C 0.053 174.862 174.900 -0.151 0.000 0.977 43 G CA 0.357 45.384 45.100 -0.122 0.000 0.641 43 G HN 0.476 nan 8.290 nan 0.000 0.533 44 V N 1.332 121.189 119.914 -0.095 0.000 2.364 44 V HA 0.693 4.821 4.120 0.013 0.000 0.272 44 V C 1.194 177.143 176.094 -0.242 0.000 1.036 44 V CA 0.380 62.619 62.300 -0.101 0.000 0.880 44 V CB 0.897 32.694 31.823 -0.044 0.000 0.991 44 V HN 0.614 nan 8.190 nan 0.000 0.460 45 G N 2.814 111.360 108.800 -0.423 0.000 3.134 45 G HA2 0.583 4.551 3.960 0.013 0.000 0.158 45 G HA3 0.583 4.551 3.960 0.013 0.000 0.158 45 G C 0.840 175.147 174.900 -0.988 0.000 1.334 45 G CA -0.058 44.487 45.100 -0.924 0.000 1.001 45 G HN 1.586 nan 8.290 nan 0.000 0.600 46 G N -1.549 106.798 108.800 -0.756 0.000 2.136 46 G HA2 -0.220 3.748 3.960 0.013 0.000 0.242 46 G HA3 -0.220 3.748 3.960 0.013 0.000 0.242 46 G C 0.327 174.816 174.900 -0.686 0.000 0.989 46 G CA 0.897 45.629 45.100 -0.614 0.000 0.682 46 G HN 0.883 nan 8.290 nan 0.000 0.522 47 H N 0.136 118.948 119.070 -0.431 0.000 2.488 47 H HA 0.418 4.983 4.556 0.015 0.000 0.294 47 H C 0.514 175.702 175.328 -0.234 0.000 1.088 47 H CA -0.283 55.548 56.048 -0.362 0.000 1.086 47 H CB 0.423 29.725 29.762 -0.767 0.000 1.569 47 H HN 0.435 nan 8.280 nan 0.000 0.548 48 E N 1.757 121.853 120.200 -0.173 0.000 2.414 48 E HA 0.127 4.485 4.350 0.013 0.000 0.263 48 E C 0.109 176.590 176.600 -0.198 0.000 1.000 48 E CA 0.054 56.350 56.400 -0.172 0.000 0.914 48 E CB 0.615 30.209 29.700 -0.176 0.000 0.948 48 E HN 0.116 nan 8.360 nan 0.000 0.444 49 K N 1.859 122.084 120.400 -0.291 0.000 2.507 49 K HA 0.396 4.724 4.320 0.013 0.000 0.252 49 K C -1.810 174.507 176.600 -0.471 0.000 0.943 49 K CA -0.679 55.359 56.287 -0.415 0.000 0.808 49 K CB 1.228 33.293 32.500 -0.725 0.000 1.142 49 K HN 0.297 nan 8.250 nan 0.000 0.426 50 V N 5.751 125.430 119.914 -0.391 0.000 2.398 50 V HA 0.501 4.629 4.120 0.013 0.000 0.286 50 V C -0.228 175.624 176.094 -0.403 0.000 1.026 50 V CA -0.838 61.208 62.300 -0.423 0.000 0.868 50 V CB 1.294 32.940 31.823 -0.295 0.000 0.982 50 V HN 0.675 nan 8.190 nan 0.000 0.443 51 I N 3.273 123.549 120.570 -0.491 0.000 2.377 51 I HA 0.372 4.550 4.170 0.013 0.000 0.293 51 I C 0.494 176.442 176.117 -0.282 0.000 0.987 51 I CA -0.101 60.991 61.300 -0.347 0.000 1.185 51 I CB 2.075 39.847 38.000 -0.380 0.000 1.341 51 I HN 0.546 nan 8.210 nan 0.000 0.455 52 S N 6.576 122.158 115.700 -0.197 0.000 2.505 52 S HA 0.312 4.790 4.470 0.013 0.000 0.276 52 S C 1.401 175.875 174.600 -0.210 0.000 1.274 52 S CA -0.547 57.541 58.200 -0.187 0.000 1.053 52 S CB 1.105 64.226 63.200 -0.132 0.000 0.919 52 S HN 0.433 nan 8.310 nan 0.000 0.490 53 L N 2.350 123.377 121.223 -0.327 0.000 2.209 53 L HA 0.171 4.519 4.340 0.013 0.000 0.207 53 L C 2.040 178.624 176.870 -0.477 0.000 1.094 53 L CA 0.692 55.205 54.840 -0.544 0.000 0.790 53 L CB -0.623 40.779 42.059 -1.096 0.000 0.932 53 L HN 1.000 nan 8.230 nan 0.000 0.447 54 G N 0.186 108.805 108.800 -0.300 0.000 2.175 54 G HA2 -0.292 3.676 3.960 0.013 0.000 0.244 54 G HA3 -0.292 3.676 3.960 0.013 0.000 0.244 54 G C 0.122 175.042 174.900 0.032 0.000 0.982 54 G CA 0.235 45.287 45.100 -0.080 0.000 0.641 54 G HN 0.355 nan 8.290 nan 0.000 0.527 55 F N -1.640 118.300 119.950 -0.018 0.000 2.711 55 F HA 0.745 5.281 4.527 0.014 0.000 0.313 55 F C -1.058 174.726 175.800 -0.027 0.000 1.141 55 F CA -1.890 56.099 58.000 -0.019 0.000 0.941 55 F CB 0.879 39.859 39.000 -0.034 0.000 1.349 55 F HN -0.064 nan 8.300 nan 0.000 0.464 56 D N 1.241 121.813 120.400 0.287 0.000 2.396 56 D HA 0.431 5.079 4.640 0.013 0.000 0.225 56 D C 0.987 177.441 176.300 0.257 0.000 1.121 56 D CA 0.125 54.222 54.000 0.161 0.000 0.853 56 D CB 1.771 42.627 40.800 0.093 0.000 1.043 56 D HN 0.854 nan 8.370 nan 0.000 0.500 57 A N 3.045 126.002 122.820 0.228 0.000 2.032 57 A HA -0.195 4.132 4.320 0.013 0.000 0.221 57 A C 2.025 179.624 177.584 0.026 0.000 1.165 57 A CA 1.908 54.092 52.037 0.245 0.000 0.645 57 A CB -0.397 18.676 19.000 0.121 0.000 0.807 57 A HN 0.588 nan 8.150 nan 0.000 0.453 58 S N -1.092 114.585 115.700 -0.037 0.000 2.561 58 S HA 0.010 4.488 4.470 0.013 0.000 0.225 58 S C 1.403 175.953 174.600 -0.084 0.000 0.977 58 S CA 0.790 58.922 58.200 -0.113 0.000 0.926 58 S CB -0.071 63.078 63.200 -0.085 0.000 0.769 58 S HN 0.473 nan 8.310 nan 0.000 0.533 59 K N 0.977 121.373 120.400 -0.007 0.000 2.393 59 K HA 0.342 4.670 4.320 0.013 0.000 0.193 59 K C 0.935 177.519 176.600 -0.027 0.000 1.026 59 K CA 0.552 56.837 56.287 -0.004 0.000 1.064 59 K CB 0.612 33.140 32.500 0.046 0.000 0.833 59 K HN 0.519 nan 8.250 nan 0.000 0.521 60 G N 0.104 108.876 108.800 -0.047 0.000 2.559 60 G HA2 0.449 4.417 3.960 0.013 0.000 0.291 60 G HA3 0.449 4.417 3.960 0.013 0.000 0.291 60 G C -1.668 173.118 174.900 -0.190 0.000 1.424 60 G CA -0.883 44.155 45.100 -0.102 0.000 0.786 60 G HN -0.071 nan 8.290 nan 0.000 0.485 61 F N 1.231 121.097 119.950 -0.140 0.000 2.396 61 F HA 0.529 5.064 4.527 0.013 0.000 0.343 61 F C 0.991 176.580 175.800 -0.351 0.000 1.104 61 F CA 0.107 58.028 58.000 -0.131 0.000 1.161 61 F CB 1.302 40.233 39.000 -0.114 0.000 1.146 61 F HN 0.205 nan 8.300 nan 0.000 0.522 62 H N 0.526 119.633 119.070 0.061 0.000 2.894 62 H HA 0.367 4.931 4.556 0.013 0.000 0.368 62 H C -0.891 174.288 175.328 -0.249 0.000 1.181 62 H CA -0.874 55.084 56.048 -0.150 0.000 1.146 62 H CB 2.261 31.863 29.762 -0.266 0.000 1.839 62 H HN 0.359 nan 8.280 nan 0.000 0.557 63 T N 2.629 117.062 114.554 -0.201 0.000 2.749 63 T HA 0.351 4.709 4.350 0.013 0.000 0.287 63 T C -0.683 173.861 174.700 -0.261 0.000 0.970 63 T CA -0.496 61.501 62.100 -0.172 0.000 0.980 63 T CB -0.109 68.770 68.868 0.018 0.000 0.924 63 T HN 0.234 nan 8.240 nan 0.000 0.456 64 Y N 1.214 121.627 120.300 0.189 0.000 2.446 64 Y HA 0.736 5.294 4.550 0.014 0.000 0.338 64 Y C 0.293 176.333 175.900 0.234 0.000 1.055 64 Y CA -1.092 57.200 58.100 0.320 0.000 1.101 64 Y CB 1.700 40.427 38.460 0.445 0.000 1.221 64 Y HN 0.801 nan 8.280 nan 0.000 0.460 65 A N 2.301 125.407 122.820 0.476 0.000 2.606 65 A HA 0.858 5.186 4.320 0.013 0.000 0.293 65 A C -1.971 175.863 177.584 0.417 0.000 1.082 65 A CA -0.775 51.454 52.037 0.319 0.000 0.685 65 A CB 1.027 20.169 19.000 0.238 0.000 1.284 65 A HN 0.674 nan 8.150 nan 0.000 0.408 66 F N -0.236 119.909 119.950 0.325 0.000 2.569 66 F HA 0.742 5.278 4.527 0.015 0.000 0.312 66 F C -0.855 175.085 175.800 0.235 0.000 1.109 66 F CA -1.162 56.855 58.000 0.029 0.000 0.919 66 F CB 1.633 40.330 39.000 -0.506 0.000 1.211 66 F HN 0.391 nan 8.300 nan 0.000 0.446 67 D N 2.901 123.548 120.400 0.412 0.000 2.373 67 D HA 0.162 4.810 4.640 0.013 0.000 0.227 67 D C -1.780 174.797 176.300 0.462 0.000 1.091 67 D CA -0.065 54.209 54.000 0.457 0.000 0.840 67 D CB 0.763 41.851 40.800 0.479 0.000 1.060 67 D HN 0.649 nan 8.370 nan 0.000 0.502 68 W N 6.258 127.735 121.300 0.294 0.000 2.278 68 W HA 0.380 5.048 4.660 0.014 0.000 0.317 68 W C -1.141 175.394 176.519 0.026 0.000 1.030 68 W CA -0.654 56.783 57.345 0.154 0.000 1.334 68 W CB 0.375 30.050 29.460 0.359 0.000 1.215 68 W HN 0.267 nan 8.180 nan 0.000 0.405 69 Q N 5.562 125.202 119.800 -0.266 0.000 2.572 69 Q HA 0.413 4.761 4.340 0.013 0.000 0.284 69 Q C -1.728 173.635 176.000 -1.060 0.000 1.091 69 Q CA -1.928 53.356 55.803 -0.866 0.000 0.840 69 Q CB 0.855 28.908 28.738 -1.142 0.000 1.433 69 Q HN 0.124 nan 8.270 nan 0.000 0.471 70 P HA -0.053 nan 4.420 nan 0.000 0.218 70 P C 0.621 177.700 177.300 -0.369 0.000 1.149 70 P CA 1.466 64.061 63.100 -0.841 0.000 0.817 70 P CB 0.240 31.584 31.700 -0.592 0.000 0.785 71 G N -2.937 105.630 108.800 -0.389 0.000 3.192 71 G HA2 0.255 4.223 3.960 0.013 0.000 0.239 71 G HA3 0.255 4.223 3.960 0.013 0.000 0.239 71 G C -0.321 174.562 174.900 -0.027 0.000 1.084 71 G CA 0.089 45.101 45.100 -0.146 0.000 0.784 71 G HN 0.276 nan 8.290 nan 0.000 0.540 72 Y N -1.713 118.538 120.300 -0.083 0.000 2.677 72 Y HA 0.724 5.282 4.550 0.013 0.000 0.334 72 Y C -1.553 174.282 175.900 -0.108 0.000 1.196 72 Y CA -2.738 55.303 58.100 -0.098 0.000 1.059 72 Y CB 0.787 39.198 38.460 -0.082 0.000 1.315 72 Y HN -0.123 nan 8.280 nan 0.000 0.455 73 I N 2.252 122.847 120.570 0.042 0.000 2.509 73 I HA 0.504 4.682 4.170 0.013 0.000 0.293 73 I C -0.940 175.053 176.117 -0.206 0.000 1.020 73 I CA -0.985 60.192 61.300 -0.205 0.000 1.088 73 I CB 2.206 39.695 38.000 -0.852 0.000 1.267 73 I HN 0.540 nan 8.210 nan 0.000 0.430 74 K N 5.693 126.013 120.400 -0.133 0.000 2.376 74 K HA 0.453 4.781 4.320 0.013 0.000 0.257 74 K C -1.509 174.963 176.600 -0.214 0.000 0.939 74 K CA -0.637 55.550 56.287 -0.166 0.000 0.809 74 K CB 2.157 34.575 32.500 -0.138 0.000 1.121 74 K HN 0.440 nan 8.250 nan 0.000 0.425 75 W N 2.699 123.827 121.300 -0.287 0.000 2.496 75 W HA 0.339 5.007 4.660 0.012 0.000 0.327 75 W C -0.428 175.913 176.519 -0.297 0.000 1.086 75 W CA -0.511 56.665 57.345 -0.282 0.000 1.222 75 W CB 1.233 30.089 29.460 -1.007 0.000 1.304 75 W HN 0.487 nan 8.180 nan 0.000 0.547 76 Y N 0.239 120.727 120.300 0.313 0.000 2.536 76 Y HA 0.484 5.042 4.550 0.013 0.000 0.347 76 Y C -0.135 175.977 175.900 0.354 0.000 1.000 76 Y CA -1.041 57.230 58.100 0.286 0.000 1.051 76 Y CB 1.897 40.480 38.460 0.203 0.000 1.259 76 Y HN -0.096 nan 8.280 nan 0.000 0.468 77 V N 2.452 122.635 119.914 0.449 0.000 2.443 77 V HA 0.236 4.364 4.120 0.013 0.000 0.293 77 V C -0.891 175.355 176.094 0.252 0.000 1.021 77 V CA -1.185 61.317 62.300 0.338 0.000 0.848 77 V CB 1.295 33.356 31.823 0.397 0.000 0.998 77 V HN 0.912 nan 8.190 nan 0.000 0.424 78 D N 4.416 124.904 120.400 0.146 0.000 2.689 78 D HA -0.194 4.454 4.640 0.013 0.000 0.237 78 D C 1.348 177.745 176.300 0.162 0.000 1.148 78 D CA 1.800 55.882 54.000 0.136 0.000 0.656 78 D CB -0.975 39.923 40.800 0.163 0.000 1.050 78 D HN 1.437 nan 8.370 nan 0.000 0.426 79 G N -2.202 106.711 108.800 0.188 0.000 2.184 79 G HA2 -0.311 3.657 3.960 0.013 0.000 0.264 79 G HA3 -0.311 3.657 3.960 0.013 0.000 0.264 79 G C 0.349 175.425 174.900 0.293 0.000 0.975 79 G CA 0.307 45.509 45.100 0.170 0.000 0.642 79 G HN 0.637 nan 8.290 nan 0.000 0.536 80 V N 1.679 121.799 119.914 0.343 0.000 2.370 80 V HA 0.605 4.733 4.120 0.013 0.000 0.283 80 V C 0.685 176.961 176.094 0.303 0.000 1.023 80 V CA -0.795 61.688 62.300 0.304 0.000 0.857 80 V CB 1.544 33.496 31.823 0.215 0.000 0.985 80 V HN 0.503 nan 8.190 nan 0.000 0.443 81 L N 6.475 127.814 121.223 0.193 0.000 2.540 81 L HA 0.212 4.560 4.340 0.013 0.000 0.276 81 L C 1.017 177.886 176.870 -0.002 0.000 1.212 81 L CA 1.057 55.791 54.840 -0.176 0.000 0.893 81 L CB 0.243 42.179 42.059 -0.205 0.000 1.138 81 L HN 0.525 nan 8.230 nan 0.000 0.491 82 K N 2.763 123.187 120.400 0.039 0.000 2.435 82 K HA 0.217 4.545 4.320 0.013 0.000 0.199 82 K C -0.487 176.290 176.600 0.295 0.000 1.153 82 K CA 0.101 56.514 56.287 0.210 0.000 0.974 82 K CB 0.200 32.922 32.500 0.370 0.000 0.997 82 K HN 0.788 nan 8.250 nan 0.000 0.547 83 H N -0.829 118.317 119.070 0.128 0.000 3.112 83 H HA 0.364 4.927 4.556 0.013 0.000 0.347 83 H C -1.627 173.826 175.328 0.208 0.000 1.188 83 H CA -0.301 55.851 56.048 0.175 0.000 1.240 83 H CB 1.348 31.262 29.762 0.253 0.000 1.920 83 H HN -0.149 nan 8.280 nan 0.000 0.535 84 T N 3.257 117.571 114.554 -0.400 0.000 2.848 84 T HA 0.787 5.145 4.350 0.013 0.000 0.285 84 T C -0.668 173.802 174.700 -0.384 0.000 0.995 84 T CA -0.187 61.740 62.100 -0.289 0.000 0.970 84 T CB 1.294 70.041 68.868 -0.201 0.000 0.976 84 T HN 0.751 nan 8.240 nan 0.000 0.441 85 A N 1.662 124.407 122.820 -0.125 0.000 2.340 85 A HA 0.791 5.119 4.320 0.013 0.000 0.331 85 A C 0.894 178.472 177.584 -0.010 0.000 1.140 85 A CA -0.683 51.344 52.037 -0.017 0.000 0.801 85 A CB 0.938 20.003 19.000 0.109 0.000 1.234 85 A HN 0.909 nan 8.150 nan 0.000 0.469 86 T N -1.958 112.618 114.554 0.037 0.000 3.130 86 T HA 0.532 4.890 4.350 0.013 0.000 0.288 86 T C 0.408 175.143 174.700 0.058 0.000 0.936 86 T CA 0.678 62.805 62.100 0.046 0.000 0.897 86 T CB -0.109 68.789 68.868 0.050 0.000 1.178 86 T HN 1.385 nan 8.240 nan 0.000 0.543 87 A N 1.907 124.785 122.820 0.096 0.000 2.292 87 A HA 0.667 4.995 4.320 0.013 0.000 0.319 87 A C 0.619 178.286 177.584 0.137 0.000 1.206 87 A CA -0.526 51.582 52.037 0.118 0.000 0.835 87 A CB -0.118 18.972 19.000 0.150 0.000 1.164 87 A HN 0.554 nan 8.150 nan 0.000 0.505 88 N N 1.298 120.068 118.700 0.115 0.000 2.686 88 N HA -0.138 4.610 4.740 0.013 0.000 0.261 88 N C -0.318 175.284 175.510 0.154 0.000 1.001 88 N CA -0.116 53.012 53.050 0.130 0.000 0.764 88 N CB -0.730 37.846 38.487 0.149 0.000 0.898 88 N HN 0.545 nan 8.380 nan 0.000 0.544 89 I N 1.365 121.985 120.570 0.084 0.000 2.575 89 I HA 0.246 4.424 4.170 0.013 0.000 0.285 89 I C -1.433 174.779 176.117 0.159 0.000 1.085 89 I CA -1.630 59.684 61.300 0.023 0.000 1.403 89 I CB 0.072 38.080 38.000 0.014 0.000 1.409 89 I HN 0.202 nan 8.210 nan 0.000 0.557 90 P HA 0.177 nan 4.420 nan 0.000 0.274 90 P C 0.011 177.652 177.300 0.568 0.000 1.246 90 P CA -0.184 63.074 63.100 0.263 0.000 0.795 90 P CB 0.784 32.533 31.700 0.082 0.000 1.006 91 S N -2.891 113.078 115.700 0.449 0.000 2.904 91 S HA 0.137 4.615 4.470 0.013 0.000 0.260 91 S C -0.016 174.690 174.600 0.178 0.000 1.000 91 S CA -0.267 58.150 58.200 0.362 0.000 1.274 91 S CB -0.641 62.701 63.200 0.238 0.000 1.196 91 S HN 0.329 nan 8.310 nan 0.000 0.678 92 T N 4.933 119.646 114.554 0.265 0.000 2.767 92 T HA 0.572 4.930 4.350 0.013 0.000 0.284 92 T C -2.891 171.947 174.700 0.230 0.000 0.973 92 T CA -1.276 60.908 62.100 0.141 0.000 0.996 92 T CB 1.257 70.186 68.868 0.101 0.000 0.927 92 T HN 0.099 nan 8.240 nan 0.000 0.456 93 P HA 0.390 nan 4.420 nan 0.000 0.267 93 P C 0.070 177.431 177.300 0.103 0.000 1.200 93 P CA 0.014 63.203 63.100 0.149 0.000 0.772 93 P CB 0.530 32.223 31.700 -0.010 0.000 0.855 94 G N 0.954 109.847 108.800 0.155 0.000 2.766 94 G HA2 0.504 4.472 3.960 0.013 0.000 0.288 94 G HA3 0.504 4.472 3.960 0.013 0.000 0.288 94 G C -1.323 173.606 174.900 0.049 0.000 1.408 94 G CA -0.829 44.285 45.100 0.024 0.000 0.852 94 G HN 0.276 nan 8.290 nan 0.000 0.487 95 K N -0.393 119.992 120.400 -0.025 0.000 2.118 95 K HA 0.456 4.784 4.320 0.013 0.000 0.264 95 K C -0.347 176.282 176.600 0.048 0.000 1.000 95 K CA -0.345 55.947 56.287 0.009 0.000 0.929 95 K CB 1.807 34.259 32.500 -0.079 0.000 1.021 95 K HN 0.256 nan 8.250 nan 0.000 0.463 96 I N 3.211 123.840 120.570 0.099 0.000 2.365 96 I HA 0.221 4.399 4.170 0.013 0.000 0.291 96 I C 0.014 176.101 176.117 -0.052 0.000 1.004 96 I CA 0.011 61.327 61.300 0.026 0.000 1.311 96 I CB 0.689 38.840 38.000 0.250 0.000 1.401 96 I HN 0.368 nan 8.210 nan 0.000 0.491 97 M N 6.822 126.170 119.600 -0.420 0.000 2.550 97 M HA 0.563 5.051 4.480 0.013 0.000 0.292 97 M C -1.179 174.857 176.300 -0.441 0.000 1.221 97 M CA -0.617 54.386 55.300 -0.494 0.000 0.873 97 M CB 2.879 34.836 32.600 -1.073 0.000 1.727 97 M HN 0.452 nan 8.290 nan 0.000 0.459 98 M N 2.696 122.221 119.600 -0.124 0.000 2.326 98 M HA 0.453 4.941 4.480 0.013 0.000 0.292 98 M C -1.192 175.206 176.300 0.163 0.000 1.081 98 M CA -0.541 54.791 55.300 0.055 0.000 0.919 98 M CB 2.434 34.837 32.600 -0.328 0.000 1.634 98 M HN 0.805 nan 8.290 nan 0.000 0.451 99 N N 2.471 121.441 118.700 0.449 0.000 2.853 99 N HA 0.825 5.573 4.740 0.013 0.000 0.258 99 N C -2.172 173.694 175.510 0.592 0.000 1.444 99 N CA -0.946 52.383 53.050 0.465 0.000 0.837 99 N CB 1.599 40.374 38.487 0.481 0.000 1.489 99 N HN 0.556 nan 8.380 nan 0.000 0.529 100 L N -0.049 121.533 121.223 0.597 0.000 2.470 100 L HA 0.834 5.181 4.340 0.013 0.000 0.268 100 L C -1.896 175.259 176.870 0.474 0.000 0.964 100 L CA -0.315 54.763 54.840 0.396 0.000 0.839 100 L CB 1.134 43.342 42.059 0.248 0.000 1.276 100 L HN 0.811 nan 8.230 nan 0.000 0.403 101 W N 3.572 124.916 121.300 0.073 0.000 3.066 101 W HA 0.500 5.168 4.660 0.013 0.000 0.330 101 W C -1.775 174.580 176.519 -0.273 0.000 1.253 101 W CA -0.696 56.632 57.345 -0.028 0.000 1.187 101 W CB 1.131 30.696 29.460 0.175 0.000 1.434 101 W HN 0.748 nan 8.180 nan 0.000 0.572 102 N N 0.989 119.578 118.700 -0.185 0.000 2.314 102 N HA 0.577 5.325 4.740 0.013 0.000 0.304 102 N C -0.271 175.123 175.510 -0.194 0.000 1.073 102 N CA -0.335 52.367 53.050 -0.579 0.000 0.822 102 N CB 2.341 40.287 38.487 -0.901 0.000 1.280 102 N HN 0.681 nan 8.380 nan 0.000 0.489 103 G N -0.644 107.986 108.800 -0.282 0.000 2.532 103 G HA2 0.494 4.462 3.960 0.013 0.000 0.291 103 G HA3 0.494 4.462 3.960 0.013 0.000 0.291 103 G C -0.371 174.520 174.900 -0.015 0.000 1.349 103 G CA -0.298 44.784 45.100 -0.030 0.000 1.038 103 G HN 0.762 nan 8.290 nan 0.000 0.518 108 D N -0.619 119.747 120.400 -0.057 0.000 2.371 108 D HA -0.097 4.551 4.640 0.013 0.000 0.221 108 D C 1.849 178.104 176.300 -0.074 0.000 0.986 108 D CA 0.982 54.933 54.000 -0.082 0.000 0.899 108 D CB -0.192 40.595 40.800 -0.021 0.000 0.902 108 D HN 0.751 nan 8.370 nan 0.000 0.530 109 W N 0.869 122.117 121.300 -0.086 0.000 2.465 109 W HA 0.081 4.748 4.660 0.012 0.000 0.268 109 W C 1.022 177.525 176.519 -0.026 0.000 1.242 109 W CA -0.100 57.201 57.345 -0.075 0.000 1.248 109 W CB -0.915 28.466 29.460 -0.133 0.000 1.118 109 W HN 0.051 nan 8.180 nan 0.000 0.587 110 L N 1.670 122.294 121.223 -0.999 0.000 2.201 110 L HA -0.028 4.320 4.340 0.013 0.000 0.212 110 L C 2.857 179.555 176.870 -0.287 0.000 1.105 110 L CA 1.393 55.735 54.840 -0.830 0.000 0.775 110 L CB -1.181 40.359 42.059 -0.865 0.000 0.913 110 L HN 0.099 nan 8.230 nan 0.000 0.440 111 G N -0.439 108.243 108.800 -0.196 0.000 2.450 111 G HA2 -0.287 3.681 3.960 0.013 0.000 0.220 111 G HA3 -0.287 3.681 3.960 0.013 0.000 0.220 111 G C 1.609 176.486 174.900 -0.038 0.000 1.130 111 G CA 1.171 46.216 45.100 -0.092 0.000 0.760 111 G HN 0.538 nan 8.290 nan 0.000 0.557 112 S N -1.870 113.832 115.700 0.003 0.000 2.512 112 S HA 0.237 4.715 4.470 0.013 0.000 0.216 112 S C 0.609 175.254 174.600 0.077 0.000 1.006 112 S CA -0.695 57.527 58.200 0.036 0.000 0.915 112 S CB -0.137 63.095 63.200 0.052 0.000 0.824 112 S HN 0.261 nan 8.310 nan 0.000 0.497 113 Y N 4.184 124.477 120.300 -0.013 0.000 2.650 113 Y HA 0.393 4.951 4.550 0.014 0.000 0.331 113 Y C -0.084 175.830 175.900 0.023 0.000 1.165 113 Y CA -0.366 57.764 58.100 0.051 0.000 1.473 113 Y CB 0.151 38.646 38.460 0.059 0.000 1.224 113 Y HN 0.220 nan 8.280 nan 0.000 0.533 114 N N 4.221 122.574 118.700 -0.578 0.000 2.448 114 N HA 0.205 4.952 4.740 0.013 0.000 0.279 114 N C 0.533 175.631 175.510 -0.687 0.000 1.025 114 N CA 0.134 52.894 53.050 -0.484 0.000 0.898 114 N CB 1.625 39.973 38.487 -0.231 0.000 1.303 114 N HN 0.969 nan 8.380 nan 0.000 0.495 115 G N 1.882 110.331 108.800 -0.584 0.000 2.708 115 G HA2 -0.013 3.955 3.960 0.013 0.000 0.210 115 G HA3 -0.013 3.955 3.960 0.013 0.000 0.210 115 G C 0.929 175.726 174.900 -0.171 0.000 1.141 115 G CA 0.641 45.529 45.100 -0.353 0.000 0.788 115 G HN 0.639 nan 8.290 nan 0.000 0.531 116 A N 0.484 123.211 122.820 -0.155 0.000 2.308 116 A HA 0.222 4.550 4.320 0.013 0.000 0.217 116 A C 1.086 178.633 177.584 -0.062 0.000 1.216 116 A CA 0.250 52.240 52.037 -0.077 0.000 0.864 116 A CB 0.033 18.999 19.000 -0.057 0.000 0.902 116 A HN 0.407 nan 8.150 nan 0.000 0.499 117 N N 0.178 118.808 118.700 -0.116 0.000 2.716 117 N HA 0.181 4.929 4.740 0.013 0.000 0.245 117 N C -3.556 171.864 175.510 -0.150 0.000 1.495 117 N CA -0.917 52.090 53.050 -0.073 0.000 0.759 117 N CB 0.945 39.405 38.487 -0.046 0.000 1.261 117 N HN -0.074 nan 8.380 nan 0.000 0.515 118 P HA 0.213 nan 4.420 nan 0.000 0.273 118 P C 0.273 177.326 177.300 -0.412 0.000 1.250 118 P CA -0.377 62.552 63.100 -0.285 0.000 0.793 118 P CB 1.302 32.841 31.700 -0.269 0.000 1.011 119 L N 1.025 122.120 121.223 -0.214 0.000 2.380 119 L HA 0.242 4.590 4.340 0.013 0.000 0.273 119 L C -0.222 176.423 176.870 -0.376 0.000 1.138 119 L CA 0.208 54.955 54.840 -0.154 0.000 0.832 119 L CB -0.303 41.759 42.059 0.005 0.000 1.124 119 L HN 0.323 nan 8.230 nan 0.000 0.454 120 Y N 1.188 121.496 120.300 0.014 0.000 2.504 120 Y HA 0.633 5.191 4.550 0.013 0.000 0.344 120 Y C -0.081 175.782 175.900 -0.062 0.000 1.023 120 Y CA -0.981 57.115 58.100 -0.006 0.000 1.020 120 Y CB 2.019 40.469 38.460 -0.018 0.000 1.282 120 Y HN 0.536 nan 8.280 nan 0.000 0.454 121 A N 2.470 125.364 122.820 0.123 0.000 2.318 121 A HA 0.799 5.127 4.320 0.013 0.000 0.324 121 A C -0.819 176.707 177.584 -0.097 0.000 1.170 121 A CA -0.653 51.347 52.037 -0.062 0.000 0.810 121 A CB 0.770 19.773 19.000 0.005 0.000 1.198 121 A HN 0.776 nan 8.150 nan 0.000 0.484 122 E N 0.457 120.474 120.200 -0.305 0.000 2.238 122 E HA 0.556 4.914 4.350 0.013 0.000 0.267 122 E C -1.956 174.508 176.600 -0.227 0.000 0.887 122 E CA -0.387 55.937 56.400 -0.127 0.000 0.769 122 E CB 2.135 31.858 29.700 0.039 0.000 1.187 122 E HN 0.619 nan 8.360 nan 0.000 0.416 123 Y N 0.814 121.129 120.300 0.024 0.000 2.346 123 Y HA 0.133 4.691 4.550 0.013 0.000 0.332 123 Y C 0.429 176.381 175.900 0.087 0.000 0.985 123 Y CA -0.789 57.341 58.100 0.050 0.000 1.112 123 Y CB 1.584 39.932 38.460 -0.185 0.000 1.170 123 Y HN 0.554 nan 8.280 nan 0.000 0.447 124 D N 2.823 123.354 120.400 0.218 0.000 2.262 124 D HA 0.011 4.659 4.640 0.013 0.000 0.212 124 D C -0.303 176.263 176.300 0.443 0.000 0.964 124 D CA 1.240 55.311 54.000 0.120 0.000 0.875 124 D CB 0.532 41.141 40.800 -0.318 0.000 0.996 124 D HN 0.554 nan 8.370 nan 0.000 0.497 125 W N -1.022 120.486 121.300 0.348 0.000 3.059 125 W HA 0.536 5.204 4.660 0.014 0.000 0.329 125 W C -1.919 174.653 176.519 0.088 0.000 1.246 125 W CA -0.884 56.481 57.345 0.033 0.000 1.190 125 W CB 0.347 29.811 29.460 0.006 0.000 1.423 125 W HN -0.415 nan 8.180 nan 0.000 0.571 126 V N 1.737 121.763 119.914 0.186 0.000 2.789 126 V HA 0.545 4.673 4.120 0.013 0.000 0.311 126 V C -0.635 175.589 176.094 0.216 0.000 1.073 126 V CA -0.828 61.632 62.300 0.268 0.000 0.921 126 V CB 2.008 34.055 31.823 0.373 0.000 1.009 126 V HN 0.512 nan 8.190 nan 0.000 0.426 127 K N 2.890 123.461 120.400 0.285 0.000 2.427 127 K HA 0.629 4.957 4.320 0.013 0.000 0.252 127 K C -2.142 174.380 176.600 -0.130 0.000 0.931 127 K CA -0.690 55.650 56.287 0.088 0.000 0.793 127 K CB 2.109 34.786 32.500 0.294 0.000 1.211 127 K HN 0.649 nan 8.250 nan 0.000 0.426 128 Y N 1.706 121.651 120.300 -0.592 0.000 2.338 128 Y HA 0.413 4.971 4.550 0.014 0.000 0.333 128 Y C -1.474 174.201 175.900 -0.375 0.000 0.968 128 Y CA -0.497 57.240 58.100 -0.605 0.000 1.123 128 Y CB 2.069 40.025 38.460 -0.840 0.000 1.165 128 Y HN 0.500 nan 8.280 nan 0.000 0.452 129 T N 5.279 119.363 114.554 -0.782 0.000 2.788 129 T HA 0.300 4.658 4.350 0.013 0.000 0.296 129 T C -0.481 173.707 174.700 -0.853 0.000 1.009 129 T CA -0.463 61.254 62.100 -0.637 0.000 0.949 129 T CB 0.749 69.427 68.868 -0.318 0.000 0.946 129 T HN 0.635 nan 8.240 nan 0.000 0.453 130 S N 2.257 117.444 115.700 -0.856 0.000 2.610 130 S HA 0.218 4.696 4.470 0.013 0.000 0.273 130 S C 1.263 175.728 174.600 -0.226 0.000 1.274 130 S CA -0.692 57.113 58.200 -0.657 0.000 1.023 130 S CB 0.510 63.551 63.200 -0.264 0.000 0.962 130 S HN 0.571 nan 8.310 nan 0.000 0.523 131 N N 1.780 120.437 118.700 -0.072 0.000 2.396 131 N HA -0.008 4.740 4.740 0.013 0.000 0.180 131 N C 0.035 175.537 175.510 -0.013 0.000 1.028 131 N CA 0.534 53.570 53.050 -0.024 0.000 0.893 131 N CB -0.140 38.367 38.487 0.033 0.000 0.967 131 N HN 0.755 nan 8.380 nan 0.000 0.440 132 Q N 0.148 119.954 119.800 0.009 0.000 2.303 132 Q HA 0.389 4.737 4.340 0.013 0.000 0.257 132 Q C -0.679 175.322 176.000 0.001 0.000 0.941 132 Q CA -0.629 55.182 55.803 0.013 0.000 0.931 132 Q CB 0.587 29.343 28.738 0.031 0.000 1.215 132 Q HN -0.071 nan 8.270 nan 0.000 0.437 133 T N 1.946 116.494 114.554 -0.011 0.000 2.905 133 T HA 0.293 4.651 4.350 0.013 0.000 0.299 133 T C 1.307 176.007 174.700 0.000 0.000 1.024 133 T CA 0.467 62.557 62.100 -0.016 0.000 1.151 133 T CB 0.331 69.188 68.868 -0.017 0.000 0.987 133 T HN 1.162 nan 8.240 nan 0.000 0.535 134 G N 2.081 110.882 108.800 0.001 0.000 2.159 134 G HA2 -0.201 3.767 3.960 0.013 0.000 0.256 134 G HA3 -0.201 3.767 3.960 0.013 0.000 0.256 134 G C 0.840 175.777 174.900 0.062 0.000 0.977 134 G CA 0.128 45.242 45.100 0.023 0.000 0.652 134 G HN 1.244 nan 8.290 nan 0.000 0.531 135 G N -0.316 108.532 108.800 0.081 0.000 3.126 135 G HA2 0.449 4.417 3.960 0.013 0.000 0.224 135 G HA3 0.449 4.417 3.960 0.013 0.000 0.224 135 G C 0.682 175.753 174.900 0.286 0.000 1.142 135 G CA 1.072 46.292 45.100 0.200 0.000 0.759 135 G HN 0.680 nan 8.290 nan 0.000 0.550 136 S N 0.176 115.935 115.700 0.098 0.000 2.592 136 S HA 0.664 5.142 4.470 0.013 0.000 0.271 136 S C -0.594 174.159 174.600 0.254 0.000 1.326 136 S CA -0.229 57.980 58.200 0.016 0.000 1.024 136 S CB 0.761 63.880 63.200 -0.136 0.000 0.921 136 S HN 0.536 nan 8.310 nan 0.000 0.527 137 F N -0.075 119.924 119.950 0.081 0.000 2.693 137 F HA 0.781 5.316 4.527 0.013 0.000 0.309 137 F C -1.783 174.124 175.800 0.178 0.000 1.129 137 F CA -1.714 56.356 58.000 0.117 0.000 0.948 137 F CB 0.927 39.992 39.000 0.109 0.000 1.315 137 F HN 0.434 nan 8.300 nan 0.000 0.447 138 F N 2.406 122.377 119.950 0.035 0.000 2.529 138 F HA 0.717 5.252 4.527 0.013 0.000 0.320 138 F C -1.255 174.646 175.800 0.168 0.000 1.118 138 F CA -0.629 57.342 58.000 -0.048 0.000 0.915 138 F CB 1.831 40.777 39.000 -0.089 0.000 1.161 138 F HN 0.736 nan 8.300 nan 0.000 0.445 139 E N 7.969 127.706 120.200 -0.771 0.000 2.216 139 E HA 0.493 4.851 4.350 0.013 0.000 0.260 139 E C -2.648 173.306 176.600 -1.076 0.000 0.880 139 E CA -2.437 53.618 56.400 -0.574 0.000 0.765 139 E CB 2.134 31.785 29.700 -0.081 0.000 1.174 139 E HN 0.289 nan 8.360 nan 0.000 0.417 140 P HA 0.184 nan 4.420 nan 0.000 0.267 140 P C -0.588 176.691 177.300 -0.035 0.000 1.289 140 P CA -0.200 62.709 63.100 -0.319 0.000 0.866 140 P CB -0.050 31.661 31.700 0.019 0.000 1.309 141 F N -0.202 119.804 119.950 0.092 0.000 3.039 141 F HA -0.188 4.347 4.527 0.013 0.000 0.287 141 F C 1.095 177.041 175.800 0.243 0.000 0.956 141 F CA 0.070 58.200 58.000 0.216 0.000 0.971 141 F CB -3.222 35.882 39.000 0.173 0.000 0.943 141 F HN 0.017 nan 8.300 nan 0.000 0.766 142 N N 0.034 118.882 118.700 0.247 0.000 2.290 142 N HA 0.036 4.784 4.740 0.013 0.000 0.179 142 N C 0.998 176.538 175.510 0.050 0.000 1.016 142 N CA 1.302 54.447 53.050 0.159 0.000 0.871 142 N CB 0.280 38.819 38.487 0.088 0.000 0.987 142 N HN 0.603 nan 8.380 nan 0.000 0.431 143 S N -1.684 113.927 115.700 -0.149 0.000 2.643 143 S HA 0.232 4.710 4.470 0.013 0.000 0.270 143 S C -1.238 172.845 174.600 -0.862 0.000 1.166 143 S CA -0.955 56.905 58.200 -0.566 0.000 0.815 143 S CB 1.067 64.134 63.200 -0.221 0.000 1.139 143 S HN 0.093 nan 8.310 nan 0.000 0.472 144 Y N 2.698 122.330 120.300 -1.112 0.000 2.632 144 Y HA 0.433 4.991 4.550 0.013 0.000 0.329 144 Y C 0.013 175.877 175.900 -0.060 0.000 1.174 144 Y CA -0.238 57.568 58.100 -0.489 0.000 1.469 144 Y CB 0.258 38.611 38.460 -0.179 0.000 1.242 144 Y HN 0.806 nan 8.280 nan 0.000 0.540 145 N N 3.712 122.261 118.700 -0.251 0.000 2.558 145 N HA 0.065 4.813 4.740 0.013 0.000 0.242 145 N C 0.409 175.660 175.510 -0.432 0.000 0.979 145 N CA 0.300 53.207 53.050 -0.237 0.000 0.931 145 N CB 0.877 39.421 38.487 0.095 0.000 1.122 145 N HN 0.708 nan 8.380 nan 0.000 0.508 146 S N 1.136 116.419 115.700 -0.695 0.000 2.507 146 S HA -0.036 4.442 4.470 0.013 0.000 0.235 146 S C 1.786 176.276 174.600 -0.183 0.000 0.988 146 S CA 0.881 58.808 58.200 -0.456 0.000 0.944 146 S CB -0.211 62.861 63.200 -0.214 0.000 0.762 146 S HN 0.479 nan 8.310 nan 0.000 0.526 147 G N 1.665 110.367 108.800 -0.162 0.000 2.422 147 G HA2 -0.047 3.921 3.960 0.013 0.000 0.218 147 G HA3 -0.047 3.921 3.960 0.013 0.000 0.218 147 G C 1.479 176.261 174.900 -0.197 0.000 1.140 147 G CA 1.280 46.298 45.100 -0.137 0.000 0.775 147 G HN 0.729 nan 8.290 nan 0.000 0.545 148 T N -5.071 109.335 114.554 -0.247 0.000 2.975 148 T HA 0.311 4.669 4.350 0.013 0.000 0.261 148 T C 0.153 174.404 174.700 -0.749 0.000 0.984 148 T CA -0.539 61.247 62.100 -0.523 0.000 0.911 148 T CB 0.321 68.821 68.868 -0.613 0.000 1.127 148 T HN 0.270 nan 8.240 nan 0.000 0.514 149 W N 1.714 122.902 121.300 -0.187 0.000 3.062 149 W HA 0.650 5.318 4.660 0.012 0.000 0.336 149 W C -0.994 175.452 176.519 -0.123 0.000 1.224 149 W CA -0.872 56.309 57.345 -0.274 0.000 1.159 149 W CB 1.328 30.452 29.460 -0.559 0.000 1.454 149 W HN 0.149 nan 8.180 nan 0.000 0.569 150 E N 0.352 120.621 120.200 0.115 0.000 2.383 150 E HA 0.618 4.976 4.350 0.013 0.000 0.275 150 E C -1.441 175.292 176.600 0.222 0.000 0.918 150 E CA -1.340 55.205 56.400 0.241 0.000 0.764 150 E CB 2.410 32.187 29.700 0.128 0.000 1.252 150 E HN 0.280 nan 8.360 nan 0.000 0.449 151 K N 0.724 121.286 120.400 0.271 0.000 2.138 151 K HA 0.578 4.906 4.320 0.013 0.000 0.263 151 K C -0.527 176.135 176.600 0.103 0.000 0.965 151 K CA -0.760 55.664 56.287 0.228 0.000 0.868 151 K CB 1.873 34.465 32.500 0.154 0.000 1.083 151 K HN 0.603 nan 8.250 nan 0.000 0.443 152 A N 2.111 124.932 122.820 0.002 0.000 2.388 152 A HA 0.275 4.603 4.320 0.013 0.000 0.257 152 A C -0.615 177.008 177.584 0.065 0.000 1.095 152 A CA 0.109 52.114 52.037 -0.054 0.000 0.791 152 A CB 0.286 18.956 19.000 -0.550 0.000 1.029 152 A HN 0.789 nan 8.150 nan 0.000 0.489 153 D N -0.419 120.090 120.400 0.181 0.000 2.836 153 D HA 0.466 5.114 4.640 0.013 0.000 0.215 153 D C 0.290 176.741 176.300 0.253 0.000 1.255 153 D CA 0.942 55.046 54.000 0.174 0.000 0.822 153 D CB 1.000 41.882 40.800 0.136 0.000 1.656 153 D HN 1.413 nan 8.370 nan 0.000 0.511 154 G N 1.630 110.535 108.800 0.175 0.000 2.157 154 G HA2 -0.153 3.815 3.960 0.013 0.000 0.239 154 G HA3 -0.153 3.815 3.960 0.013 0.000 0.239 154 G C -0.259 174.792 174.900 0.252 0.000 0.982 154 G CA 0.823 46.036 45.100 0.187 0.000 0.650 154 G HN 1.031 nan 8.290 nan 0.000 0.527 155 Y N -1.419 118.946 120.300 0.108 0.000 2.670 155 Y HA 0.832 5.389 4.550 0.012 0.000 0.334 155 Y C -0.420 175.467 175.900 -0.022 0.000 1.185 155 Y CA -1.176 56.957 58.100 0.054 0.000 1.053 155 Y CB 0.903 39.400 38.460 0.062 0.000 1.298 155 Y HN 0.622 nan 8.280 nan 0.000 0.459 156 S N 0.619 116.276 115.700 -0.071 0.000 2.503 156 S HA 0.389 4.867 4.470 0.013 0.000 0.301 156 S C -0.166 174.355 174.600 -0.131 0.000 1.087 156 S CA -0.714 57.278 58.200 -0.348 0.000 1.042 156 S CB 0.909 63.972 63.200 -0.229 0.000 1.043 156 S HN 0.751 nan 8.310 nan 0.000 0.489 157 N N 2.467 120.948 118.700 -0.365 0.000 2.381 157 N HA 0.165 4.913 4.740 0.013 0.000 0.182 157 N C 1.137 176.575 175.510 -0.120 0.000 1.025 157 N CA 1.173 54.072 53.050 -0.251 0.000 0.888 157 N CB -0.778 37.185 38.487 -0.874 0.000 0.965 157 N HN 1.015 nan 8.380 nan 0.000 0.438 158 G N -1.130 107.629 108.800 -0.068 0.000 2.741 158 G HA2 0.156 4.124 3.960 0.013 0.000 0.222 158 G HA3 0.156 4.124 3.960 0.013 0.000 0.222 158 G C 0.496 175.450 174.900 0.090 0.000 1.364 158 G CA -0.177 44.933 45.100 0.016 0.000 0.866 158 G HN 0.857 nan 8.290 nan 0.000 0.555 159 G N -1.967 106.869 108.800 0.060 0.000 2.556 159 G HA2 -0.041 3.927 3.960 0.013 0.000 0.283 159 G HA3 -0.041 3.927 3.960 0.013 0.000 0.283 159 G C 1.629 176.564 174.900 0.059 0.000 1.177 159 G CA 2.341 47.479 45.100 0.063 0.000 0.978 159 G HN 2.327 nan 8.290 nan 0.000 0.554 160 V N 0.891 120.816 119.914 0.018 0.000 2.720 160 V HA 0.198 4.326 4.120 0.013 0.000 0.256 160 V C 1.372 177.401 176.094 -0.109 0.000 1.082 160 V CA 1.969 64.229 62.300 -0.067 0.000 1.101 160 V CB -0.764 30.976 31.823 -0.138 0.000 0.693 160 V HN 0.422 nan 8.190 nan 0.000 0.479 161 F N 1.011 120.882 119.950 -0.131 0.000 2.443 161 F HA 0.303 4.836 4.527 0.011 0.000 0.353 161 F C 0.895 176.642 175.800 -0.087 0.000 1.101 161 F CA 0.137 58.041 58.000 -0.159 0.000 1.226 161 F CB 0.373 39.124 39.000 -0.415 0.000 1.140 161 F HN 0.018 nan 8.300 nan 0.000 0.557 162 N N 2.691 121.458 118.700 0.112 0.000 2.599 162 N HA 0.286 5.034 4.740 0.013 0.000 0.309 162 N C -1.621 173.924 175.510 0.059 0.000 1.743 162 N CA -0.256 52.833 53.050 0.065 0.000 0.918 162 N CB 0.243 38.766 38.487 0.060 0.000 1.339 162 N HN 0.597 nan 8.380 nan 0.000 0.493 163 c N -2.195 116.386 118.600 -0.031 0.000 3.288 163 c HA 0.742 5.320 4.570 0.013 0.000 0.318 163 c C -0.274 173.635 174.090 -0.302 0.000 1.356 163 c CA -0.813 55.477 56.329 -0.064 0.000 1.359 163 c CB 1.172 43.671 42.510 -0.018 0.000 1.688 163 c HN 0.218 nan 8.230 nan 0.000 0.467 164 T N 1.378 115.791 114.554 -0.235 0.000 2.794 164 T HA 0.465 4.823 4.350 0.013 0.000 0.280 164 T C -0.537 174.005 174.700 -0.263 0.000 0.987 164 T CA 0.135 62.050 62.100 -0.307 0.000 0.993 164 T CB 0.459 69.260 68.868 -0.112 0.000 0.939 164 T HN 0.698 nan 8.240 nan 0.000 0.449 165 W N 3.104 124.274 121.300 -0.216 0.000 2.216 165 W HA 0.411 5.078 4.660 0.012 0.000 0.326 165 W C 0.813 177.268 176.519 -0.107 0.000 1.319 165 W CA -0.975 56.254 57.345 -0.193 0.000 1.213 165 W CB 0.530 29.751 29.460 -0.398 0.000 1.171 165 W HN 0.101 nan 8.180 nan 0.000 0.557 166 R N 2.037 122.666 120.500 0.215 0.000 2.575 166 R HA 0.366 4.714 4.340 0.013 0.000 0.293 166 R C 0.562 176.936 176.300 0.124 0.000 0.983 166 R CA -0.670 55.512 56.100 0.137 0.000 0.887 166 R CB 1.483 31.847 30.300 0.107 0.000 1.184 166 R HN 0.668 nan 8.270 nan 0.000 0.445 167 A N 2.831 125.707 122.820 0.094 0.000 2.015 167 A HA -0.164 4.164 4.320 0.013 0.000 0.219 167 A C 1.311 178.922 177.584 0.044 0.000 1.163 167 A CA 1.308 53.382 52.037 0.062 0.000 0.646 167 A CB -0.334 18.690 19.000 0.041 0.000 0.806 167 A HN 0.808 nan 8.150 nan 0.000 0.448 168 N N -0.565 118.169 118.700 0.056 0.000 2.571 168 N HA -0.080 4.668 4.740 0.013 0.000 0.189 168 N C 0.218 175.767 175.510 0.065 0.000 1.154 168 N CA 0.699 53.781 53.050 0.052 0.000 0.907 168 N CB -0.324 38.196 38.487 0.056 0.000 0.977 168 N HN 0.261 nan 8.380 nan 0.000 0.449 169 N N 0.332 119.081 118.700 0.081 0.000 2.336 169 N HA 0.102 4.850 4.740 0.013 0.000 0.189 169 N C -0.698 174.844 175.510 0.055 0.000 1.113 169 N CA 0.067 53.178 53.050 0.102 0.000 0.858 169 N CB 0.706 39.278 38.487 0.141 0.000 0.970 169 N HN 0.047 nan 8.380 nan 0.000 0.471 170 V N 1.626 121.534 119.914 -0.011 0.000 2.328 170 V HA 0.383 4.511 4.120 0.013 0.000 0.278 170 V C -0.297 175.676 176.094 -0.201 0.000 1.021 170 V CA -0.768 61.441 62.300 -0.152 0.000 0.838 170 V CB 1.073 32.805 31.823 -0.152 0.000 0.999 170 V HN 0.098 nan 8.190 nan 0.000 0.447 171 N N 3.091 121.595 118.700 -0.327 0.000 2.321 171 N HA 0.624 5.372 4.740 0.013 0.000 0.290 171 N C -1.409 173.790 175.510 -0.518 0.000 1.212 171 N CA -0.428 52.483 53.050 -0.232 0.000 0.767 171 N CB 2.609 41.034 38.487 -0.103 0.000 1.494 171 N HN 0.360 nan 8.380 nan 0.000 0.479 172 F N 0.304 120.207 119.950 -0.077 0.000 2.482 172 F HA 0.306 4.841 4.527 0.013 0.000 0.331 172 F C 1.254 177.032 175.800 -0.036 0.000 1.115 172 F CA -0.642 57.323 58.000 -0.058 0.000 0.955 172 F CB 1.493 40.492 39.000 -0.002 0.000 1.136 172 F HN 0.299 nan 8.300 nan 0.000 0.452 173 T N -1.302 113.290 114.554 0.063 0.000 2.828 173 T HA 0.152 4.510 4.350 0.013 0.000 0.290 173 T C 0.973 175.724 174.700 0.086 0.000 1.019 173 T CA -0.768 61.355 62.100 0.040 0.000 1.031 173 T CB 0.757 69.622 68.868 -0.004 0.000 1.001 173 T HN 0.510 nan 8.240 nan 0.000 0.531 174 N N 1.085 119.819 118.700 0.057 0.000 2.459 174 N HA -0.069 4.679 4.740 0.013 0.000 0.181 174 N C 0.907 176.453 175.510 0.060 0.000 1.046 174 N CA 0.916 54.002 53.050 0.060 0.000 0.904 174 N CB -0.149 38.363 38.487 0.042 0.000 0.964 174 N HN 0.816 nan 8.380 nan 0.000 0.444 175 D N -1.075 119.358 120.400 0.054 0.000 2.388 175 D HA 0.141 4.789 4.640 0.013 0.000 0.221 175 D C 0.804 177.146 176.300 0.069 0.000 1.133 175 D CA -0.162 53.867 54.000 0.050 0.000 0.831 175 D CB -0.244 40.575 40.800 0.031 0.000 0.962 175 D HN 0.096 nan 8.370 nan 0.000 0.502 176 G N 0.439 109.304 108.800 0.109 0.000 2.207 176 G HA2 -0.233 3.735 3.960 0.013 0.000 0.216 176 G HA3 -0.233 3.735 3.960 0.013 0.000 0.216 176 G C -0.288 174.722 174.900 0.183 0.000 1.053 176 G CA -0.322 44.877 45.100 0.165 0.000 0.764 176 G HN 0.415 nan 8.290 nan 0.000 0.495 177 K N -0.781 119.696 120.400 0.127 0.000 2.318 177 K HA 0.735 5.063 4.320 0.013 0.000 0.249 177 K C -0.206 176.339 176.600 -0.092 0.000 0.942 177 K CA -1.154 55.178 56.287 0.075 0.000 0.808 177 K CB 2.257 34.784 32.500 0.044 0.000 1.189 177 K HN 0.164 nan 8.250 nan 0.000 0.428 178 L N 2.166 123.200 121.223 -0.315 0.000 2.331 178 L HA 0.330 4.678 4.340 0.013 0.000 0.278 178 L C -0.835 175.785 176.870 -0.417 0.000 1.106 178 L CA 0.414 54.777 54.840 -0.794 0.000 0.824 178 L CB 0.449 41.708 42.059 -1.334 0.000 1.142 178 L HN 0.512 nan 8.230 nan 0.000 0.443 179 K N 5.352 125.487 120.400 -0.442 0.000 2.463 179 K HA 0.564 4.892 4.320 0.013 0.000 0.255 179 K C -1.642 174.886 176.600 -0.121 0.000 0.942 179 K CA -0.483 55.681 56.287 -0.205 0.000 0.814 179 K CB 0.959 33.285 32.500 -0.290 0.000 1.122 179 K HN 0.695 nan 8.250 nan 0.000 0.425 180 L N 3.158 124.418 121.223 0.061 0.000 2.307 180 L HA 0.616 4.964 4.340 0.013 0.000 0.284 180 L C 0.485 177.514 176.870 0.265 0.000 1.023 180 L CA -0.880 54.032 54.840 0.120 0.000 0.810 180 L CB 1.846 44.011 42.059 0.176 0.000 1.231 180 L HN 0.775 nan 8.230 nan 0.000 0.423 181 G N 2.626 111.574 108.800 0.247 0.000 2.537 181 G HA2 0.696 4.664 3.960 0.013 0.000 0.308 181 G HA3 0.696 4.664 3.960 0.013 0.000 0.308 181 G C -1.781 173.187 174.900 0.113 0.000 1.237 181 G CA -0.539 44.675 45.100 0.189 0.000 0.968 181 G HN 0.456 nan 8.290 nan 0.000 0.481 182 L N 1.363 122.607 121.223 0.035 0.000 2.376 182 L HA 0.723 5.071 4.340 0.013 0.000 0.275 182 L C 0.077 177.059 176.870 0.188 0.000 0.987 182 L CA -0.444 54.459 54.840 0.105 0.000 0.828 182 L CB 2.030 44.104 42.059 0.024 0.000 1.249 182 L HN 0.792 nan 8.230 nan 0.000 0.409 183 T N 0.253 114.941 114.554 0.224 0.000 2.916 183 T HA 0.720 5.078 4.350 0.013 0.000 0.292 183 T C -0.658 174.164 174.700 0.204 0.000 1.055 183 T CA -0.837 61.405 62.100 0.237 0.000 1.009 183 T CB 1.877 70.826 68.868 0.135 0.000 1.118 183 T HN 0.449 nan 8.240 nan 0.000 0.497 184 S N -0.243 115.539 115.700 0.136 0.000 2.614 184 S HA 0.535 5.013 4.470 0.013 0.000 0.275 184 S C 0.506 175.066 174.600 -0.066 0.000 1.161 184 S CA -0.111 58.001 58.200 -0.146 0.000 0.969 184 S CB 1.316 64.178 63.200 -0.562 0.000 1.059 184 S HN 1.099 nan 8.310 nan 0.000 0.482 185 S N 2.970 118.624 115.700 -0.078 0.000 2.520 185 S HA 0.753 5.231 4.470 0.013 0.000 0.219 185 S C 0.538 175.078 174.600 -0.100 0.000 1.028 185 S CA 0.331 58.499 58.200 -0.052 0.000 0.921 185 S CB 0.354 63.547 63.200 -0.013 0.000 0.844 185 S HN 1.544 nan 8.310 nan 0.000 0.495 186 A N -0.465 122.280 122.820 -0.126 0.000 2.490 186 A HA 0.562 4.890 4.320 0.013 0.000 0.292 186 A C -0.741 176.758 177.584 -0.141 0.000 1.047 186 A CA -0.460 51.435 52.037 -0.237 0.000 0.632 186 A CB -0.885 17.874 19.000 -0.402 0.000 1.323 186 A HN 0.700 nan 8.150 nan 0.000 0.448 187 Y N -0.463 119.788 120.300 -0.081 0.000 4.538 187 Y HA -0.239 4.319 4.550 0.013 0.000 0.225 187 Y C 0.913 176.762 175.900 -0.085 0.000 1.074 187 Y CA 1.481 59.541 58.100 -0.068 0.000 1.942 187 Y CB -1.852 36.578 38.460 -0.051 0.000 1.618 187 Y HN 1.410 nan 8.280 nan 0.000 0.642 188 N N -0.757 117.916 118.700 -0.045 0.000 2.725 188 N HA -0.189 4.559 4.740 0.013 0.000 0.249 188 N C -1.011 174.440 175.510 -0.098 0.000 1.103 188 N CA 1.348 54.352 53.050 -0.076 0.000 0.707 188 N CB -0.252 38.262 38.487 0.046 0.000 1.043 188 N HN 0.325 nan 8.380 nan 0.000 0.553 189 K N 0.313 120.588 120.400 -0.209 0.000 2.292 189 K HA 0.462 4.790 4.320 0.013 0.000 0.257 189 K C -0.358 176.054 176.600 -0.313 0.000 0.940 189 K CA -0.328 55.899 56.287 -0.100 0.000 0.811 189 K CB 0.639 33.137 32.500 -0.003 0.000 1.120 189 K HN 0.054 nan 8.250 nan 0.000 0.428 190 F N 0.729 120.699 119.950 0.034 0.000 2.522 190 F HA 0.332 4.867 4.527 0.013 0.000 0.324 190 F C 0.387 176.189 175.800 0.003 0.000 1.077 190 F CA -0.558 57.459 58.000 0.028 0.000 0.944 190 F CB 1.746 40.759 39.000 0.021 0.000 1.175 190 F HN 0.270 nan 8.300 nan 0.000 0.468 191 D N 1.440 121.945 120.400 0.176 0.000 2.362 191 D HA 0.519 5.167 4.640 0.013 0.000 0.247 191 D C -0.661 175.725 176.300 0.143 0.000 1.050 191 D CA -0.057 54.009 54.000 0.110 0.000 0.839 191 D CB 1.788 42.644 40.800 0.093 0.000 1.283 191 D HN 0.643 nan 8.370 nan 0.000 0.477 192 c N 0.246 118.918 118.600 0.120 0.000 3.205 192 c HA 1.022 5.600 4.570 0.013 0.000 0.372 192 c C -0.616 173.710 174.090 0.395 0.000 1.892 192 c CA -0.793 55.663 56.329 0.212 0.000 1.516 192 c CB 0.815 43.412 42.510 0.145 0.000 2.371 192 c HN 0.642 nan 8.230 nan 0.000 0.468 193 A N 0.188 123.348 122.820 0.567 0.000 2.547 193 A HA 0.825 5.153 4.320 0.013 0.000 0.297 193 A C -1.187 176.556 177.584 0.266 0.000 1.056 193 A CA -0.073 52.221 52.037 0.428 0.000 0.688 193 A CB 1.365 20.499 19.000 0.225 0.000 1.282 193 A HN 1.093 nan 8.150 nan 0.000 0.400 194 E N 0.899 121.054 120.200 -0.075 0.000 2.331 194 E HA 0.585 4.943 4.350 0.013 0.000 0.275 194 E C -2.305 174.249 176.600 -0.076 0.000 0.895 194 E CA -0.482 55.735 56.400 -0.305 0.000 0.753 194 E CB 1.873 30.894 29.700 -1.132 0.000 1.216 194 E HN 0.642 nan 8.360 nan 0.000 0.434 195 Y N 3.692 123.893 120.300 -0.165 0.000 2.391 195 Y HA 0.515 5.073 4.550 0.013 0.000 0.341 195 Y C -1.129 174.816 175.900 0.075 0.000 0.965 195 Y CA -0.694 57.379 58.100 -0.044 0.000 1.067 195 Y CB 1.189 39.564 38.460 -0.142 0.000 1.199 195 Y HN 0.624 nan 8.280 nan 0.000 0.450 196 R N 2.280 122.783 120.500 0.005 0.000 2.668 196 R HA 0.705 5.053 4.340 0.013 0.000 0.272 196 R C -0.927 175.438 176.300 0.107 0.000 1.019 196 R CA -0.949 55.208 56.100 0.094 0.000 0.894 196 R CB 1.351 31.624 30.300 -0.045 0.000 1.228 196 R HN 0.645 nan 8.270 nan 0.000 0.460 197 S N -0.073 115.607 115.700 -0.033 0.000 2.600 197 S HA 0.051 4.529 4.470 0.013 0.000 0.265 197 S C 1.033 175.464 174.600 -0.281 0.000 1.325 197 S CA 0.157 58.069 58.200 -0.481 0.000 1.002 197 S CB 1.224 64.108 63.200 -0.526 0.000 0.921 197 S HN 0.783 nan 8.310 nan 0.000 0.554 198 T N -1.458 112.879 114.554 -0.362 0.000 3.040 198 T HA 0.174 4.532 4.350 0.013 0.000 0.252 198 T C 0.567 175.105 174.700 -0.271 0.000 1.064 198 T CA -0.101 61.856 62.100 -0.239 0.000 1.110 198 T CB -0.470 68.276 68.868 -0.203 0.000 0.921 198 T HN 0.488 nan 8.240 nan 0.000 0.480 199 N N 1.855 120.324 118.700 -0.386 0.000 2.434 199 N HA 0.537 5.285 4.740 0.013 0.000 0.266 199 N C -0.179 174.960 175.510 -0.619 0.000 1.223 199 N CA -0.823 51.920 53.050 -0.511 0.000 0.972 199 N CB 1.065 39.139 38.487 -0.689 0.000 1.207 199 N HN 0.564 nan 8.380 nan 0.000 0.525 200 I N -1.974 118.200 120.570 -0.660 0.000 2.648 200 I HA 0.570 4.748 4.170 0.013 0.000 0.304 200 I C -1.215 174.461 176.117 -0.735 0.000 1.009 200 I CA -0.764 60.224 61.300 -0.519 0.000 1.114 200 I CB 1.320 39.166 38.000 -0.258 0.000 1.293 200 I HN 0.267 nan 8.210 nan 0.000 0.449 201 Y N 2.081 122.353 120.300 -0.045 0.000 2.524 201 Y HA 0.752 5.310 4.550 0.013 0.000 0.347 201 Y C 0.585 176.535 175.900 0.083 0.000 1.005 201 Y CA -0.537 57.519 58.100 -0.073 0.000 1.025 201 Y CB 2.192 40.438 38.460 -0.357 0.000 1.275 201 Y HN 0.829 nan 8.280 nan 0.000 0.460 202 G N -0.165 108.737 108.800 0.170 0.000 3.099 202 G HA2 0.291 4.259 3.960 0.013 0.000 0.151 202 G HA3 0.291 4.259 3.960 0.013 0.000 0.151 202 G C -1.229 173.596 174.900 -0.126 0.000 1.265 202 G CA -0.621 44.390 45.100 -0.149 0.000 0.981 202 G HN 0.407 nan 8.290 nan 0.000 0.601 203 Y N 0.418 120.444 120.300 -0.457 0.000 2.788 203 Y HA 0.391 4.948 4.550 0.013 0.000 0.341 203 Y C 1.162 177.133 175.900 0.119 0.000 1.258 203 Y CA 0.812 58.686 58.100 -0.376 0.000 1.503 203 Y CB 0.146 38.338 38.460 -0.446 0.000 1.325 203 Y HN 0.912 nan 8.280 nan 0.000 0.614 204 G N 0.487 109.544 108.800 0.428 0.000 2.356 204 G HA2 0.280 4.248 3.960 0.013 0.000 0.288 204 G HA3 0.280 4.248 3.960 0.013 0.000 0.288 204 G C -2.454 172.657 174.900 0.352 0.000 1.302 204 G CA -1.222 44.014 45.100 0.226 0.000 0.887 204 G HN 0.580 nan 8.290 nan 0.000 0.521 205 L N 0.448 121.721 121.223 0.082 0.000 2.264 205 L HA 0.803 5.151 4.340 0.013 0.000 0.289 205 L C -1.253 175.656 176.870 0.065 0.000 1.044 205 L CA -1.093 53.831 54.840 0.140 0.000 0.807 205 L CB 0.526 42.590 42.059 0.008 0.000 1.192 205 L HN 0.476 nan 8.230 nan 0.000 0.425 206 Y N 3.658 123.985 120.300 0.045 0.000 2.331 206 Y HA 0.547 5.105 4.550 0.015 0.000 0.338 206 Y C 0.013 175.863 175.900 -0.084 0.000 0.976 206 Y CA -0.557 57.539 58.100 -0.006 0.000 1.137 206 Y CB 1.180 39.455 38.460 -0.309 0.000 1.172 206 Y HN 0.564 nan 8.280 nan 0.000 0.478 207 E N 2.049 122.318 120.200 0.114 0.000 2.238 207 E HA 0.686 5.044 4.350 0.013 0.000 0.267 207 E C -1.500 175.023 176.600 -0.128 0.000 0.887 207 E CA -1.082 55.357 56.400 0.064 0.000 0.769 207 E CB 3.221 33.081 29.700 0.268 0.000 1.187 207 E HN 0.352 nan 8.360 nan 0.000 0.416 208 V N 1.485 121.190 119.914 -0.348 0.000 2.888 208 V HA 0.489 4.617 4.120 0.013 0.000 0.309 208 V C -1.341 174.441 176.094 -0.519 0.000 1.114 208 V CA -0.413 61.584 62.300 -0.504 0.000 0.940 208 V CB 2.267 33.630 31.823 -0.767 0.000 1.021 208 V HN 0.637 nan 8.190 nan 0.000 0.426 209 S N 7.783 122.989 115.700 -0.823 0.000 2.433 209 S HA 0.856 5.334 4.470 0.013 0.000 0.310 209 S C -0.582 174.000 174.600 -0.029 0.000 1.097 209 S CA -0.520 57.339 58.200 -0.567 0.000 1.103 209 S CB 0.453 63.014 63.200 -1.064 0.000 0.992 209 S HN 0.986 nan 8.310 nan 0.000 0.469 210 M N 2.840 122.559 119.600 0.199 0.000 2.813 210 M HA 0.605 5.093 4.480 0.013 0.000 0.270 210 M C -1.779 174.406 176.300 -0.193 0.000 1.267 210 M CA -1.047 54.284 55.300 0.052 0.000 0.822 210 M CB 1.859 34.316 32.600 -0.239 0.000 1.671 210 M HN 0.432 nan 8.290 nan 0.000 0.468 211 K N 2.058 122.105 120.400 -0.589 0.000 2.640 211 K HA 0.582 4.910 4.320 0.013 0.000 0.245 211 K C -2.919 173.328 176.600 -0.587 0.000 0.962 211 K CA -1.472 54.412 56.287 -0.672 0.000 0.896 211 K CB 2.158 34.028 32.500 -1.050 0.000 1.147 211 K HN 0.453 nan 8.250 nan 0.000 0.445 212 P HA 0.108 nan 4.420 nan 0.000 0.274 212 P C -0.726 176.395 177.300 -0.299 0.000 1.246 212 P CA -0.431 62.359 63.100 -0.517 0.000 0.795 212 P CB 1.022 32.270 31.700 -0.753 0.000 1.006 213 A N 1.420 124.127 122.820 -0.188 0.000 2.351 213 A HA 0.462 4.790 4.320 0.013 0.000 0.257 213 A C 0.333 177.852 177.584 -0.108 0.000 1.087 213 A CA 0.194 52.161 52.037 -0.117 0.000 0.798 213 A CB -0.054 18.893 19.000 -0.088 0.000 1.033 213 A HN 0.654 nan 8.150 nan 0.000 0.488 214 K N 0.000 120.361 120.400 -0.065 0.000 2.780 214 K HA 0.000 4.328 4.320 0.013 0.000 0.191 214 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 214 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543