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 3m22_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSRTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA NTEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDHRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.613 176.600 0.022 0.000 1.382 3 E CA 0.000 56.414 56.400 0.023 0.000 0.976 3 E CB 0.000 29.727 29.700 0.045 0.000 0.812 4 L N 0.990 122.226 121.223 0.023 0.000 2.353 4 L HA 0.128 4.468 4.340 -0.000 0.000 0.220 4 L C 1.007 177.831 176.870 -0.077 0.000 1.133 4 L CA 1.111 55.942 54.840 -0.016 0.000 0.798 4 L CB -0.375 41.688 42.059 0.005 0.000 0.922 4 L HN 0.313 nan 8.230 nan 0.000 0.445 5 I N 0.528 121.083 120.570 -0.026 0.000 2.330 5 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 5 I C 0.446 176.648 176.117 0.141 0.000 1.001 5 I CA -0.691 60.591 61.300 -0.030 0.000 1.193 5 I CB 0.963 38.910 38.000 -0.088 0.000 1.345 5 I HN -0.023 nan 8.210 nan 0.000 0.461 6 K N 4.244 124.694 120.400 0.082 0.000 2.179 6 K HA 0.229 4.549 4.320 -0.000 0.000 0.238 6 K C 0.915 177.622 176.600 0.178 0.000 1.033 6 K CA -0.519 55.824 56.287 0.095 0.000 0.926 6 K CB 0.967 33.497 32.500 0.050 0.000 1.151 6 K HN 0.343 nan 8.250 nan 0.000 0.492 7 E N 0.278 120.535 120.200 0.094 0.000 2.274 7 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 7 E C -0.498 176.181 176.600 0.131 0.000 0.996 7 E CA 0.929 57.399 56.400 0.116 0.000 0.840 7 E CB 0.148 29.866 29.700 0.030 0.000 0.772 7 E HN 0.390 nan 8.360 nan 0.000 0.491 8 N N -0.406 118.350 118.700 0.094 0.000 2.352 8 N HA 0.292 5.032 4.740 -0.000 0.000 0.291 8 N C -1.322 174.221 175.510 0.054 0.000 1.040 8 N CA -0.438 52.652 53.050 0.066 0.000 0.864 8 N CB 1.333 39.834 38.487 0.024 0.000 1.440 8 N HN -0.118 nan 8.380 nan 0.000 0.483 9 M N 1.703 121.351 119.600 0.080 0.000 2.464 9 M HA 0.371 4.851 4.480 -0.000 0.000 0.308 9 M C -0.815 175.509 176.300 0.040 0.000 1.127 9 M CA -0.571 54.787 55.300 0.096 0.000 0.913 9 M CB 1.569 34.226 32.600 0.094 0.000 1.689 9 M HN 0.598 nan 8.290 nan 0.000 0.445 10 H N 2.213 121.356 119.070 0.121 0.000 2.525 10 H HA 0.797 5.353 4.556 -0.000 0.000 0.340 10 H C -0.056 175.304 175.328 0.053 0.000 1.168 10 H CA -0.462 55.635 56.048 0.081 0.000 1.247 10 H CB 1.745 31.529 29.762 0.037 0.000 1.568 10 H HN 0.627 nan 8.280 nan 0.000 0.536 11 M N 0.087 119.763 119.600 0.127 0.000 2.569 11 M HA 0.582 5.062 4.480 -0.000 0.000 0.279 11 M C -2.102 174.149 176.300 -0.082 0.000 1.253 11 M CA -0.888 54.385 55.300 -0.046 0.000 0.867 11 M CB 2.959 35.506 32.600 -0.088 0.000 1.727 11 M HN 0.465 nan 8.290 nan 0.000 0.467 12 K N 1.720 121.996 120.400 -0.208 0.000 2.435 12 K HA 0.850 5.170 4.320 -0.000 0.000 0.251 12 K C -1.798 174.625 176.600 -0.296 0.000 0.954 12 K CA -0.829 55.328 56.287 -0.216 0.000 0.820 12 K CB 3.481 35.851 32.500 -0.217 0.000 1.292 12 K HN 0.768 nan 8.250 nan 0.000 0.436 13 L N 1.597 122.627 121.223 -0.322 0.000 2.409 13 L HA 0.565 4.905 4.340 -0.000 0.000 0.262 13 L C -1.905 174.676 176.870 -0.481 0.000 0.992 13 L CA -0.676 54.044 54.840 -0.199 0.000 0.817 13 L CB 1.576 43.751 42.059 0.193 0.000 1.350 13 L HN 0.583 nan 8.230 nan 0.000 0.411 14 Y N 4.466 124.843 120.300 0.128 0.000 2.329 14 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 14 Y C -0.309 175.620 175.900 0.049 0.000 0.992 14 Y CA -0.610 57.544 58.100 0.090 0.000 1.151 14 Y CB 1.927 40.416 38.460 0.048 0.000 1.150 14 Y HN 0.441 nan 8.280 nan 0.000 0.450 15 M N 4.760 124.474 119.600 0.189 0.000 2.181 15 M HA 0.504 4.984 4.480 -0.000 0.000 0.323 15 M C -1.465 174.839 176.300 0.006 0.000 1.004 15 M CA -0.290 55.053 55.300 0.072 0.000 0.941 15 M CB 1.291 33.932 32.600 0.069 0.000 1.579 15 M HN 0.780 nan 8.290 nan 0.000 0.427 16 E N 3.459 123.587 120.200 -0.119 0.000 2.227 16 E HA 0.908 5.258 4.350 -0.000 0.000 0.268 16 E C -0.456 175.848 176.600 -0.492 0.000 0.907 16 E CA -1.209 55.011 56.400 -0.300 0.000 0.786 16 E CB 2.287 31.877 29.700 -0.183 0.000 1.191 16 E HN 0.834 nan 8.360 nan 0.000 0.411 17 G N 0.577 108.819 108.800 -0.930 0.000 2.495 17 G HA2 0.495 4.455 3.960 -0.000 0.000 0.294 17 G HA3 0.495 4.455 3.960 -0.000 0.000 0.294 17 G C -1.358 173.135 174.900 -0.679 0.000 1.397 17 G CA -0.658 43.974 45.100 -0.780 0.000 0.790 17 G HN 0.381 nan 8.290 nan 0.000 0.486 18 T N -0.236 114.150 114.554 -0.280 0.000 2.881 18 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 18 T C -0.979 173.715 174.700 -0.010 0.000 1.000 18 T CA -0.450 61.538 62.100 -0.186 0.000 0.978 18 T CB 1.939 70.511 68.868 -0.492 0.000 0.997 18 T HN 0.629 nan 8.240 nan 0.000 0.443 19 V N 3.584 123.507 119.914 0.014 0.000 2.443 19 V HA 0.410 4.530 4.120 -0.000 0.000 0.293 19 V C -0.079 175.971 176.094 -0.074 0.000 1.021 19 V CA -1.010 61.138 62.300 -0.254 0.000 0.848 19 V CB 1.176 32.332 31.823 -1.111 0.000 0.998 19 V HN 1.023 nan 8.190 nan 0.000 0.424 20 N N 5.082 123.788 118.700 0.010 0.000 2.696 20 N HA -0.202 4.538 4.740 -0.000 0.000 0.256 20 N C 0.715 176.298 175.510 0.121 0.000 1.031 20 N CA 1.011 54.114 53.050 0.088 0.000 0.730 20 N CB -0.873 37.672 38.487 0.096 0.000 0.894 20 N HN 0.833 nan 8.380 nan 0.000 0.544 21 N N -2.240 116.516 118.700 0.093 0.000 2.951 21 N HA -0.285 4.455 4.740 -0.000 0.000 0.218 21 N C -0.277 175.335 175.510 0.169 0.000 0.858 21 N CA 1.655 54.775 53.050 0.117 0.000 1.050 21 N CB -1.081 37.490 38.487 0.141 0.000 1.012 21 N HN 0.818 nan 8.380 nan 0.000 0.611 22 H N 1.047 120.192 119.070 0.126 0.000 2.820 22 H HA 0.296 4.852 4.556 -0.000 0.000 0.278 22 H C -0.138 175.360 175.328 0.283 0.000 1.142 22 H CA -0.216 55.977 56.048 0.241 0.000 1.346 22 H CB -0.029 29.920 29.762 0.312 0.000 1.438 22 H HN 0.166 nan 8.280 nan 0.000 0.473 23 H N 4.673 123.707 119.070 -0.060 0.000 2.815 23 H HA 0.254 4.810 4.556 -0.000 0.000 0.350 23 H C -0.441 174.914 175.328 0.045 0.000 1.080 23 H CA 0.964 56.987 56.048 -0.041 0.000 1.433 23 H CB 0.211 29.909 29.762 -0.106 0.000 1.432 23 H HN 0.594 nan 8.280 nan 0.000 0.592 24 F N -1.498 118.525 119.950 0.122 0.000 2.719 24 F HA 0.639 5.166 4.527 0.000 0.000 0.309 24 F C -1.716 174.163 175.800 0.130 0.000 1.138 24 F CA -1.287 56.799 58.000 0.143 0.000 0.943 24 F CB 1.427 40.577 39.000 0.249 0.000 1.304 24 F HN 0.251 nan 8.300 nan 0.000 0.445 25 K N 1.463 122.005 120.400 0.237 0.000 2.426 25 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 25 K C -1.759 175.083 176.600 0.402 0.000 0.941 25 K CA -0.651 55.741 56.287 0.176 0.000 0.808 25 K CB 2.357 34.913 32.500 0.092 0.000 1.265 25 K HN 0.851 nan 8.250 nan 0.000 0.432 26 C N 0.836 120.374 119.300 0.397 0.000 2.779 26 C HA 0.762 5.222 4.460 -0.000 0.000 0.314 26 C C -0.455 174.744 174.990 0.348 0.000 1.231 26 C CA -0.492 58.782 59.018 0.427 0.000 1.652 26 C CB 1.747 29.843 27.740 0.593 0.000 2.198 26 C HN 0.929 nan 8.230 nan 0.000 0.483 27 T N -0.383 114.362 114.554 0.319 0.000 2.903 27 T HA 0.877 5.227 4.350 -0.000 0.000 0.299 27 T C -0.703 174.125 174.700 0.212 0.000 1.093 27 T CA -0.359 61.879 62.100 0.230 0.000 1.002 27 T CB 1.690 70.676 68.868 0.197 0.000 1.127 27 T HN 1.093 nan 8.240 nan 0.000 0.488 28 S N 0.835 116.617 115.700 0.137 0.000 2.638 28 S HA 0.891 5.361 4.470 -0.000 0.000 0.274 28 S C -1.679 172.946 174.600 0.042 0.000 1.157 28 S CA -1.053 57.215 58.200 0.114 0.000 0.826 28 S CB 1.963 65.264 63.200 0.168 0.000 1.139 28 S HN 1.045 nan 8.310 nan 0.000 0.474 29 E N -0.587 119.644 120.200 0.052 0.000 2.433 29 E HA 0.872 5.222 4.350 -0.000 0.000 0.278 29 E C -0.217 176.414 176.600 0.051 0.000 0.976 29 E CA -1.093 55.330 56.400 0.038 0.000 0.793 29 E CB 1.288 31.010 29.700 0.036 0.000 1.311 29 E HN 1.102 nan 8.360 nan 0.000 0.460 30 G N -0.067 108.763 108.800 0.050 0.000 2.550 30 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 30 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 30 G C -1.488 173.410 174.900 -0.003 0.000 1.402 30 G CA -0.773 44.338 45.100 0.017 0.000 0.784 30 G HN 0.380 nan 8.290 nan 0.000 0.482 31 E N -1.742 118.409 120.200 -0.081 0.000 2.410 31 E HA 0.822 5.172 4.350 -0.000 0.000 0.269 31 E C 0.063 176.536 176.600 -0.212 0.000 0.937 31 E CA -0.149 56.161 56.400 -0.151 0.000 0.793 31 E CB 2.405 32.016 29.700 -0.148 0.000 1.314 31 E HN 1.187 nan 8.360 nan 0.000 0.447 32 G N 0.046 108.788 108.800 -0.097 0.000 2.466 32 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 32 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 32 G C -1.518 173.561 174.900 0.299 0.000 1.460 32 G CA -0.998 44.095 45.100 -0.012 0.000 0.791 32 G HN 0.217 nan 8.290 nan 0.000 0.505 33 K N 1.801 122.379 120.400 0.296 0.000 2.354 33 K HA 0.322 4.642 4.320 -0.000 0.000 0.257 33 K C -1.808 174.994 176.600 0.336 0.000 1.062 33 K CA -1.816 54.642 56.287 0.285 0.000 0.971 33 K CB 2.451 35.066 32.500 0.190 0.000 1.305 33 K HN 0.073 nan 8.250 nan 0.000 0.449 34 P HA -0.200 nan 4.420 nan 0.000 0.216 34 P C 0.398 177.581 177.300 -0.194 0.000 1.154 34 P CA 1.448 64.420 63.100 -0.214 0.000 0.865 34 P CB 0.094 31.415 31.700 -0.631 0.000 0.789 35 Y N -0.455 119.864 120.300 0.031 0.000 2.544 35 Y HA -0.012 4.537 4.550 -0.000 0.000 0.286 35 Y C 2.088 178.023 175.900 0.058 0.000 1.141 35 Y CA 0.600 58.722 58.100 0.037 0.000 1.299 35 Y CB -0.615 37.855 38.460 0.016 0.000 1.030 35 Y HN 0.071 nan 8.280 nan 0.000 0.543 36 E N -0.897 119.419 120.200 0.193 0.000 2.400 36 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 36 E C 1.511 178.181 176.600 0.117 0.000 1.012 36 E CA 0.716 57.201 56.400 0.143 0.000 0.875 36 E CB 0.173 29.957 29.700 0.140 0.000 0.859 36 E HN 0.400 nan 8.360 nan 0.000 0.498 37 G N 2.903 111.781 108.800 0.130 0.000 2.225 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 37 G C 0.267 175.230 174.900 0.104 0.000 1.060 37 G CA 0.856 46.029 45.100 0.121 0.000 0.833 37 G HN 0.370 nan 8.290 nan 0.000 0.498 38 T N -2.608 112.022 114.554 0.127 0.000 2.861 38 T HA 0.765 5.115 4.350 -0.000 0.000 0.287 38 T C -0.640 174.008 174.700 -0.086 0.000 1.003 38 T CA 0.070 62.180 62.100 0.016 0.000 0.977 38 T CB 2.377 71.344 68.868 0.166 0.000 0.996 38 T HN 1.252 nan 8.240 nan 0.000 0.448 39 Q N 1.008 120.599 119.800 -0.348 0.000 2.391 39 Q HA 0.648 4.988 4.340 -0.000 0.000 0.279 39 Q C -1.654 174.159 176.000 -0.312 0.000 1.028 39 Q CA -1.031 54.507 55.803 -0.441 0.000 0.836 39 Q CB 1.964 30.269 28.738 -0.722 0.000 1.414 39 Q HN 0.594 nan 8.270 nan 0.000 0.397 40 T N 2.559 117.005 114.554 -0.179 0.000 2.841 40 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 40 T C -0.668 173.991 174.700 -0.068 0.000 1.000 40 T CA -0.710 61.358 62.100 -0.054 0.000 0.977 40 T CB 1.150 70.044 68.868 0.043 0.000 0.979 40 T HN 0.484 nan 8.240 nan 0.000 0.446 41 M N 2.874 122.445 119.600 -0.049 0.000 2.197 41 M HA 0.425 4.905 4.480 -0.000 0.000 0.301 41 M C -0.648 175.590 176.300 -0.104 0.000 0.987 41 M CA -0.554 54.723 55.300 -0.039 0.000 0.921 41 M CB 2.036 34.638 32.600 0.003 0.000 1.569 41 M HN 0.487 nan 8.290 nan 0.000 0.431 42 R N 3.381 123.838 120.500 -0.072 0.000 2.255 42 R HA 0.783 5.123 4.340 -0.000 0.000 0.326 42 R C -0.803 175.423 176.300 -0.123 0.000 0.986 42 R CA -0.338 55.679 56.100 -0.139 0.000 0.847 42 R CB 1.361 31.706 30.300 0.076 0.000 1.111 42 R HN 0.567 nan 8.270 nan 0.000 0.452 43 I N 2.898 123.270 120.570 -0.330 0.000 2.447 43 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 43 I C -0.416 175.658 176.117 -0.072 0.000 1.023 43 I CA -0.718 60.469 61.300 -0.188 0.000 1.083 43 I CB 1.888 39.653 38.000 -0.393 0.000 1.245 43 I HN 0.342 nan 8.210 nan 0.000 0.434 44 K N 5.178 125.662 120.400 0.140 0.000 2.164 44 K HA 0.643 4.963 4.320 -0.000 0.000 0.258 44 K C -0.947 175.799 176.600 0.243 0.000 0.951 44 K CA -0.940 55.469 56.287 0.204 0.000 0.844 44 K CB 2.564 35.195 32.500 0.218 0.000 1.099 44 K HN 0.224 nan 8.250 nan 0.000 0.435 45 V N 3.206 123.259 119.914 0.231 0.000 2.432 45 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 45 V C 0.986 177.204 176.094 0.207 0.000 1.046 45 V CA -0.223 62.229 62.300 0.254 0.000 0.945 45 V CB 0.939 32.886 31.823 0.207 0.000 0.992 45 V HN 0.772 nan 8.190 nan 0.000 0.471 46 V N 1.019 121.067 119.914 0.222 0.000 3.605 46 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 46 V C 0.463 176.650 176.094 0.156 0.000 1.386 46 V CA 0.343 62.746 62.300 0.172 0.000 1.053 46 V CB -0.095 31.828 31.823 0.165 0.000 0.857 46 V HN 0.808 nan 8.190 nan 0.000 0.436 47 E N -0.657 119.660 120.200 0.194 0.000 2.430 47 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 47 E C 0.640 177.384 176.600 0.240 0.000 1.003 47 E CA -0.200 56.303 56.400 0.173 0.000 0.801 47 E CB 1.998 31.777 29.700 0.131 0.000 1.313 47 E HN 0.260 nan 8.360 nan 0.000 0.459 48 G N 0.870 109.786 108.800 0.193 0.000 2.302 48 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 48 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 48 G C 0.597 175.717 174.900 0.367 0.000 0.995 48 G CA 0.264 45.520 45.100 0.259 0.000 0.622 48 G HN 0.730 nan 8.290 nan 0.000 0.538 49 G N 1.481 110.409 108.800 0.212 0.000 2.432 49 G HA2 0.498 4.458 3.960 -0.000 0.000 0.239 49 G HA3 0.498 4.458 3.960 -0.000 0.000 0.239 49 G C -0.862 174.094 174.900 0.094 0.000 1.291 49 G CA 0.262 45.432 45.100 0.117 0.000 0.863 49 G HN 0.480 nan 8.290 nan 0.000 0.560 50 P HA 0.225 nan 4.420 nan 0.000 0.275 50 P C -0.235 176.975 177.300 -0.149 0.000 1.228 50 P CA -0.370 62.703 63.100 -0.045 0.000 0.786 50 P CB 1.163 32.828 31.700 -0.059 0.000 0.927 51 L N 4.686 125.737 121.223 -0.286 0.000 2.331 51 L HA 0.209 4.549 4.340 -0.000 0.000 0.278 51 L C -1.129 175.320 176.870 -0.702 0.000 1.106 51 L CA -1.611 52.832 54.840 -0.661 0.000 0.824 51 L CB 1.132 42.605 42.059 -0.977 0.000 1.142 51 L HN 0.304 nan 8.230 nan 0.000 0.443 52 P HA 0.009 nan 4.420 nan 0.000 0.249 52 P C -0.504 176.658 177.300 -0.229 0.000 1.229 52 P CA 0.447 63.310 63.100 -0.396 0.000 0.788 52 P CB -0.085 31.417 31.700 -0.329 0.000 1.072 53 F N -1.664 118.150 119.950 -0.225 0.000 2.593 53 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 53 F C -0.184 175.513 175.800 -0.173 0.000 1.060 53 F CA -2.475 55.390 58.000 -0.225 0.000 0.940 53 F CB 0.434 39.232 39.000 -0.338 0.000 1.268 53 F HN -0.232 nan 8.300 nan 0.000 0.475 54 A N 2.160 125.022 122.820 0.069 0.000 2.492 54 A HA 0.185 4.505 4.320 -0.000 0.000 0.254 54 A C 0.665 178.349 177.584 0.167 0.000 1.091 54 A CA -0.323 51.746 52.037 0.052 0.000 0.768 54 A CB -0.606 18.402 19.000 0.012 0.000 1.028 54 A HN 0.995 nan 8.150 nan 0.000 0.498 55 F N 2.018 121.967 119.950 -0.003 0.000 2.154 55 F HA -0.245 4.283 4.527 0.000 0.000 0.301 55 F C 1.628 177.524 175.800 0.161 0.000 1.087 55 F CA 2.314 60.349 58.000 0.059 0.000 1.274 55 F CB 0.102 39.087 39.000 -0.024 0.000 1.009 55 F HN 0.728 nan 8.300 nan 0.000 0.485 56 D N 0.852 121.468 120.400 0.360 0.000 2.276 56 D HA -0.265 4.375 4.640 -0.000 0.000 0.200 56 D C 2.104 178.746 176.300 0.569 0.000 1.004 56 D CA 1.938 56.171 54.000 0.389 0.000 0.898 56 D CB -0.542 40.264 40.800 0.009 0.000 0.906 56 D HN 0.622 nan 8.370 nan 0.000 0.457 57 I N -2.848 117.923 120.570 0.334 0.000 3.251 57 I HA -0.012 4.158 4.170 -0.000 0.000 0.277 57 I C 1.670 177.899 176.117 0.187 0.000 1.268 57 I CA 0.512 62.016 61.300 0.339 0.000 1.449 57 I CB -0.098 37.910 38.000 0.013 0.000 1.083 57 I HN -0.116 nan 8.210 nan 0.000 0.464 58 L N 0.823 122.086 121.223 0.067 0.000 2.590 58 L HA 0.351 4.691 4.340 -0.000 0.000 0.227 58 L C 2.860 179.858 176.870 0.213 0.000 1.099 58 L CA 0.517 55.350 54.840 -0.012 0.000 0.872 58 L CB -0.360 41.530 42.059 -0.282 0.000 1.088 58 L HN 0.241 nan 8.230 nan 0.000 0.479 59 A N 1.291 124.319 122.820 0.346 0.000 1.896 59 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 59 A C 2.339 180.074 177.584 0.253 0.000 1.206 59 A CA 2.854 55.152 52.037 0.435 0.000 0.647 59 A CB -1.214 18.108 19.000 0.537 0.000 0.828 59 A HN 0.492 nan 8.150 nan 0.000 0.455 60 T N -2.804 111.765 114.554 0.024 0.000 3.098 60 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 60 T C 1.458 176.065 174.700 -0.155 0.000 1.145 60 T CA 1.381 63.379 62.100 -0.170 0.000 1.092 60 T CB -0.200 68.419 68.868 -0.416 0.000 0.908 60 T HN 0.296 nan 8.240 nan 0.000 0.526 61 S N 0.214 115.900 115.700 -0.022 0.000 2.517 61 S HA 0.362 4.832 4.470 -0.000 0.000 0.214 61 S C 0.251 174.799 174.600 -0.088 0.000 0.991 61 S CA -0.526 57.685 58.200 0.019 0.000 0.906 61 S CB -0.196 62.964 63.200 -0.067 0.000 0.789 61 S HN 0.467 nan 8.310 nan 0.000 0.513 67 R N 0.569 121.078 120.500 0.015 0.000 2.276 67 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 67 R C 1.479 177.609 176.300 -0.283 0.000 1.017 67 R CA 0.904 56.729 56.100 -0.459 0.000 1.010 67 R CB -1.125 28.223 30.300 -1.586 0.000 0.900 67 R HN 0.482 nan 8.270 nan 0.000 0.469 68 T N 0.655 115.283 114.554 0.123 0.000 3.035 68 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 68 T C 0.270 174.789 174.700 -0.303 0.000 1.109 68 T CA 0.764 62.867 62.100 0.006 0.000 1.119 68 T CB -0.146 68.773 68.868 0.086 0.000 0.900 68 T HN 0.074 nan 8.240 nan 0.000 0.503 69 F N 1.487 121.451 119.950 0.023 0.000 2.578 69 F HA 0.506 5.033 4.527 -0.000 0.000 0.314 69 F C -0.043 175.748 175.800 -0.016 0.000 1.225 69 F CA -0.991 57.003 58.000 -0.011 0.000 1.215 69 F CB -0.263 38.740 39.000 0.006 0.000 1.448 69 F HN -0.016 nan 8.300 nan 0.000 0.548 70 I N 0.712 121.341 120.570 0.099 0.000 2.466 70 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 70 I C -0.018 176.158 176.117 0.098 0.000 1.026 70 I CA -0.666 60.688 61.300 0.089 0.000 1.078 70 I CB 1.845 39.925 38.000 0.133 0.000 1.249 70 I HN 0.219 nan 8.210 nan 0.000 0.429 71 N N 5.015 123.730 118.700 0.025 0.000 2.434 71 N HA 0.046 4.786 4.740 -0.000 0.000 0.273 71 N C -0.582 174.905 175.510 -0.037 0.000 1.210 71 N CA -0.420 52.649 53.050 0.031 0.000 0.992 71 N CB 0.146 38.648 38.487 0.024 0.000 1.355 71 N HN 0.505 nan 8.380 nan 0.000 0.495 72 H N 1.719 120.750 119.070 -0.065 0.000 3.205 72 H HA 0.049 4.605 4.556 -0.000 0.000 0.262 72 H C 0.579 175.849 175.328 -0.097 0.000 1.333 72 H CA -0.097 55.875 56.048 -0.127 0.000 1.499 72 H CB 0.136 29.795 29.762 -0.172 0.000 1.609 72 H HN 0.472 nan 8.280 nan 0.000 0.498 73 T N 0.569 115.085 114.554 -0.063 0.000 2.770 73 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 73 T C 0.434 175.107 174.700 -0.045 0.000 0.981 73 T CA -0.830 61.253 62.100 -0.029 0.000 0.955 73 T CB 1.208 70.060 68.868 -0.026 0.000 1.060 73 T HN 0.787 nan 8.240 nan 0.000 0.531 74 Q N -0.865 118.946 119.800 0.019 0.000 0.968 74 Q HA -0.233 4.107 4.340 -0.000 0.000 0.349 74 Q C 1.592 177.647 176.000 0.092 0.000 1.042 74 Q CA 0.860 56.713 55.803 0.084 0.000 0.517 74 Q CB -1.901 26.932 28.738 0.159 0.000 5.043 74 Q HN 1.014 nan 8.270 nan 0.000 0.448 75 G N 0.401 109.325 108.800 0.208 0.000 2.442 75 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 75 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 75 G C 0.626 175.563 174.900 0.062 0.000 1.141 75 G CA 1.023 46.220 45.100 0.161 0.000 0.763 75 G HN 0.419 nan 8.290 nan 0.000 0.554 76 I N 2.808 123.354 120.570 -0.042 0.000 3.148 76 I HA -0.017 4.153 4.170 -0.000 0.000 0.317 76 I C -1.834 174.209 176.117 -0.124 0.000 1.237 76 I CA -1.089 60.107 61.300 -0.173 0.000 1.423 76 I CB 0.034 37.731 38.000 -0.506 0.000 1.352 76 I HN 0.026 nan 8.210 nan 0.000 0.526 77 P HA -0.046 nan 4.420 nan 0.000 0.268 77 P C -0.539 176.577 177.300 -0.306 0.000 1.208 77 P CA 0.032 63.044 63.100 -0.146 0.000 0.777 77 P CB 0.441 32.089 31.700 -0.087 0.000 0.875 78 D N 1.917 122.087 120.400 -0.384 0.000 2.477 78 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 78 D C 0.665 176.691 176.300 -0.455 0.000 1.102 78 D CA -0.613 52.964 54.000 -0.705 0.000 0.901 78 D CB -0.288 40.138 40.800 -0.624 0.000 1.026 78 D HN 0.178 nan 8.370 nan 0.000 0.515 79 F N 2.758 122.327 119.950 -0.635 0.000 2.184 79 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 79 F C 0.950 176.309 175.800 -0.734 0.000 1.076 79 F CA 1.728 59.320 58.000 -0.681 0.000 1.295 79 F CB -0.030 38.437 39.000 -0.888 0.000 1.026 79 F HN 0.314 nan 8.300 nan 0.000 0.494 80 F N -0.081 119.660 119.950 -0.348 0.000 2.188 80 F HA 0.028 4.555 4.527 -0.000 0.000 0.289 80 F C 2.263 177.907 175.800 -0.260 0.000 1.082 80 F CA 0.813 58.449 58.000 -0.608 0.000 1.282 80 F CB -0.651 37.938 39.000 -0.685 0.000 1.060 80 F HN -0.351 nan 8.300 nan 0.000 0.493 81 K N 0.210 120.624 120.400 0.022 0.000 2.283 81 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 81 K C 1.828 178.495 176.600 0.112 0.000 1.048 81 K CA 0.977 57.340 56.287 0.126 0.000 0.948 81 K CB -0.214 32.242 32.500 -0.074 0.000 0.742 81 K HN 0.366 nan 8.250 nan 0.000 0.458 82 Q N -0.051 119.706 119.800 -0.071 0.000 2.311 82 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 82 Q C 1.855 177.780 176.000 -0.124 0.000 0.954 82 Q CA 1.235 56.978 55.803 -0.099 0.000 0.885 82 Q CB 0.314 28.936 28.738 -0.193 0.000 0.963 82 Q HN 0.292 nan 8.270 nan 0.000 0.471 83 S N -0.708 114.862 115.700 -0.217 0.000 2.527 83 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 83 S C 0.317 174.779 174.600 -0.230 0.000 0.985 83 S CA -0.232 57.788 58.200 -0.301 0.000 0.921 83 S CB -0.080 62.863 63.200 -0.428 0.000 0.772 83 S HN 0.073 nan 8.310 nan 0.000 0.529 84 F N 2.712 122.684 119.950 0.036 0.000 2.389 84 F HA 0.385 4.912 4.527 -0.000 0.000 0.337 84 F C -1.238 174.573 175.800 0.018 0.000 1.112 84 F CA -2.200 55.832 58.000 0.054 0.000 1.192 84 F CB 0.759 39.801 39.000 0.070 0.000 1.185 84 F HN -0.031 nan 8.300 nan 0.000 0.552 85 P HA 0.000 nan 4.420 nan 0.000 0.240 85 P C 0.626 178.038 177.300 0.186 0.000 1.190 85 P CA 0.785 64.046 63.100 0.268 0.000 0.781 85 P CB 0.228 32.018 31.700 0.150 0.000 0.931 86 E N 0.361 120.594 120.200 0.056 0.000 2.110 86 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 86 E C 1.418 177.969 176.600 -0.082 0.000 0.988 86 E CA 1.359 57.755 56.400 -0.007 0.000 0.804 86 E CB -0.838 28.841 29.700 -0.035 0.000 0.745 86 E HN 0.296 nan 8.360 nan 0.000 0.458 87 G N -0.358 108.261 108.800 -0.302 0.000 2.615 87 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 87 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 87 G C -0.441 174.327 174.900 -0.220 0.000 1.339 87 G CA -0.378 44.343 45.100 -0.632 0.000 0.884 87 G HN 0.396 nan 8.290 nan 0.000 0.559 88 F N -2.050 117.754 119.950 -0.243 0.000 2.711 88 F HA 0.916 5.443 4.527 -0.000 0.000 0.313 88 F C 0.032 175.901 175.800 0.116 0.000 1.141 88 F CA -0.180 57.814 58.000 -0.010 0.000 0.941 88 F CB 1.422 40.494 39.000 0.120 0.000 1.349 88 F HN 1.376 nan 8.300 nan 0.000 0.464 89 T N -1.422 113.331 114.554 0.333 0.000 2.907 89 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 89 T C -1.457 173.535 174.700 0.486 0.000 1.066 89 T CA -0.616 61.586 62.100 0.171 0.000 1.012 89 T CB 2.307 71.194 68.868 0.032 0.000 1.184 89 T HN 1.295 nan 8.240 nan 0.000 0.522 90 W N 0.270 121.677 121.300 0.179 0.000 3.047 90 W HA 0.740 5.400 4.660 -0.000 0.000 0.341 90 W C -1.653 174.834 176.519 -0.054 0.000 1.225 90 W CA -1.067 56.334 57.345 0.095 0.000 1.150 90 W CB 1.059 30.624 29.460 0.174 0.000 1.470 90 W HN 1.001 nan 8.180 nan 0.000 0.578 91 E N 1.749 122.094 120.200 0.241 0.000 2.287 91 E HA 0.564 4.914 4.350 -0.000 0.000 0.274 91 E C -1.598 175.067 176.600 0.108 0.000 0.896 91 E CA -0.944 55.518 56.400 0.103 0.000 0.788 91 E CB 3.089 32.790 29.700 0.002 0.000 1.244 91 E HN 0.517 nan 8.360 nan 0.000 0.408 92 R N 2.160 122.750 120.500 0.149 0.000 2.670 92 R HA 0.605 4.945 4.340 -0.000 0.000 0.289 92 R C -1.589 174.721 176.300 0.016 0.000 0.965 92 R CA -0.727 55.385 56.100 0.021 0.000 0.899 92 R CB 2.105 32.354 30.300 -0.085 0.000 1.173 92 R HN 0.435 nan 8.270 nan 0.000 0.456 93 V N 3.081 123.009 119.914 0.022 0.000 2.443 93 V HA 0.358 4.478 4.120 -0.000 0.000 0.293 93 V C -0.724 175.424 176.094 0.091 0.000 1.021 93 V CA -0.710 61.618 62.300 0.047 0.000 0.848 93 V CB 1.965 33.810 31.823 0.037 0.000 0.998 93 V HN 0.840 nan 8.190 nan 0.000 0.424 94 T N 3.082 117.695 114.554 0.099 0.000 2.788 94 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 94 T C 0.150 174.897 174.700 0.077 0.000 1.009 94 T CA -0.308 61.859 62.100 0.111 0.000 0.949 94 T CB 0.877 69.819 68.868 0.122 0.000 0.946 94 T HN 0.644 nan 8.240 nan 0.000 0.453 95 T N 4.254 118.809 114.554 0.002 0.000 2.738 95 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 95 T C -0.312 174.349 174.700 -0.065 0.000 0.962 95 T CA -0.445 61.653 62.100 -0.002 0.000 0.972 95 T CB -0.086 68.777 68.868 -0.008 0.000 0.928 95 T HN 0.365 nan 8.240 nan 0.000 0.474 96 Y N 1.505 121.799 120.300 -0.010 0.000 2.346 96 Y HA 0.135 4.685 4.550 -0.000 0.000 0.330 96 Y C 1.709 177.605 175.900 -0.006 0.000 1.178 96 Y CA -0.627 57.491 58.100 0.030 0.000 1.331 96 Y CB 0.544 39.026 38.460 0.037 0.000 1.253 96 Y HN 0.672 nan 8.280 nan 0.000 0.529 97 E N 0.877 121.165 120.200 0.147 0.000 2.510 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 97 E C 0.095 176.736 176.600 0.068 0.000 1.072 97 E CA 0.907 57.354 56.400 0.079 0.000 0.883 97 E CB 0.034 29.774 29.700 0.067 0.000 0.818 97 E HN 0.654 nan 8.360 nan 0.000 0.548 98 D N -2.363 118.086 120.400 0.082 0.000 2.513 98 D HA 0.135 4.775 4.640 -0.000 0.000 0.222 98 D C 1.097 177.394 176.300 -0.005 0.000 1.210 98 D CA 0.436 54.462 54.000 0.043 0.000 0.825 98 D CB 0.657 41.493 40.800 0.059 0.000 1.037 98 D HN 0.110 nan 8.370 nan 0.000 0.506 99 G N -0.338 108.442 108.800 -0.033 0.000 2.541 99 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.201 99 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.201 99 G C 0.742 175.489 174.900 -0.256 0.000 1.026 99 G CA -0.211 44.826 45.100 -0.104 0.000 0.687 99 G HN 0.678 nan 8.290 nan 0.000 0.492 100 G N 0.434 108.965 108.800 -0.450 0.000 2.313 100 G HA2 0.532 4.492 3.960 -0.000 0.000 0.250 100 G HA3 0.532 4.492 3.960 -0.000 0.000 0.250 100 G C -0.252 174.293 174.900 -0.591 0.000 1.281 100 G CA 0.647 44.981 45.100 -1.276 0.000 0.917 100 G HN 1.073 nan 8.290 nan 0.000 0.501 101 V N 4.838 124.448 119.914 -0.506 0.000 2.407 101 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 101 V C -0.333 175.824 176.094 0.104 0.000 1.018 101 V CA -0.980 61.275 62.300 -0.075 0.000 0.842 101 V CB 1.567 33.364 31.823 -0.043 0.000 0.996 101 V HN 0.592 nan 8.190 nan 0.000 0.426 102 L N 5.053 126.432 121.223 0.260 0.000 2.305 102 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 102 L C -0.191 176.768 176.870 0.150 0.000 1.013 102 L CA 0.340 55.361 54.840 0.302 0.000 0.819 102 L CB 1.702 44.035 42.059 0.457 0.000 1.227 102 L HN 0.694 nan 8.230 nan 0.000 0.417 103 T N 4.614 119.225 114.554 0.095 0.000 2.786 103 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 103 T C -0.156 174.556 174.700 0.019 0.000 0.992 103 T CA -0.411 61.717 62.100 0.046 0.000 0.954 103 T CB 1.493 70.375 68.868 0.023 0.000 0.934 103 T HN 0.732 nan 8.240 nan 0.000 0.440 104 A N 3.115 125.950 122.820 0.025 0.000 2.350 104 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 104 A C -0.056 177.451 177.584 -0.128 0.000 1.118 104 A CA -0.767 51.254 52.037 -0.026 0.000 0.783 104 A CB 1.118 20.156 19.000 0.063 0.000 1.236 104 A HN 0.699 nan 8.150 nan 0.000 0.457 105 T N 1.490 115.869 114.554 -0.292 0.000 2.893 105 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 105 T C -0.811 173.524 174.700 -0.609 0.000 1.028 105 T CA -0.637 61.233 62.100 -0.384 0.000 0.995 105 T CB 1.718 70.455 68.868 -0.218 0.000 1.051 105 T HN 0.672 nan 8.240 nan 0.000 0.470 106 Q N 1.150 120.489 119.800 -0.768 0.000 2.435 106 Q HA 0.424 4.764 4.340 -0.000 0.000 0.282 106 Q C -2.236 173.425 176.000 -0.566 0.000 1.020 106 Q CA -0.552 54.708 55.803 -0.904 0.000 0.820 106 Q CB 3.213 30.765 28.738 -1.977 0.000 1.436 106 Q HN 0.821 nan 8.270 nan 0.000 0.395 107 D N 0.399 120.582 120.400 -0.362 0.000 2.629 107 D HA 0.473 5.113 4.640 -0.000 0.000 0.250 107 D C -1.458 174.765 176.300 -0.129 0.000 1.126 107 D CA 0.008 53.879 54.000 -0.214 0.000 0.852 107 D CB 1.688 42.416 40.800 -0.119 0.000 1.335 107 D HN 0.272 nan 8.370 nan 0.000 0.518 108 T N 2.111 116.529 114.554 -0.227 0.000 2.797 108 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 108 T C -0.700 173.961 174.700 -0.064 0.000 0.991 108 T CA -0.705 61.328 62.100 -0.111 0.000 0.979 108 T CB 1.171 69.687 68.868 -0.587 0.000 0.943 108 T HN 0.407 nan 8.240 nan 0.000 0.444 109 S N 2.605 118.368 115.700 0.106 0.000 2.564 109 S HA 0.752 5.222 4.470 -0.000 0.000 0.274 109 S C -1.485 173.249 174.600 0.224 0.000 1.124 109 S CA -0.990 57.309 58.200 0.164 0.000 0.869 109 S CB 1.551 64.797 63.200 0.077 0.000 1.105 109 S HN 0.462 nan 8.310 nan 0.000 0.472 110 L N 2.474 123.861 121.223 0.274 0.000 2.298 110 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 110 L C -0.877 176.046 176.870 0.089 0.000 1.013 110 L CA -0.036 54.890 54.840 0.144 0.000 0.824 110 L CB 1.098 43.240 42.059 0.138 0.000 1.221 110 L HN 0.838 nan 8.230 nan 0.000 0.418 111 Q N 4.273 124.100 119.800 0.046 0.000 2.294 111 Q HA 0.360 4.700 4.340 -0.000 0.000 0.264 111 Q C -1.286 174.727 176.000 0.022 0.000 0.992 111 Q CA -0.761 55.064 55.803 0.037 0.000 0.747 111 Q CB 1.643 30.406 28.738 0.041 0.000 1.262 111 Q HN 0.673 nan 8.270 nan 0.000 0.452 112 D N 2.254 122.665 120.400 0.019 0.000 2.737 112 D HA -0.213 4.427 4.640 -0.000 0.000 0.238 112 D C 0.869 177.173 176.300 0.006 0.000 1.157 112 D CA 1.616 55.623 54.000 0.012 0.000 0.694 112 D CB -1.378 39.428 40.800 0.010 0.000 1.021 112 D HN 1.201 nan 8.370 nan 0.000 0.420 113 G N -1.428 107.373 108.800 0.002 0.000 2.184 113 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 113 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 113 G C 0.405 175.309 174.900 0.007 0.000 0.975 113 G CA 0.499 45.600 45.100 0.001 0.000 0.642 113 G HN 0.852 nan 8.290 nan 0.000 0.536 114 C N 0.044 119.343 119.300 -0.002 0.000 2.707 114 C HA 0.809 5.269 4.460 -0.000 0.000 0.313 114 C C 0.280 175.248 174.990 -0.036 0.000 1.209 114 C CA -1.078 57.944 59.018 0.006 0.000 1.635 114 C CB 1.068 28.815 27.740 0.011 0.000 2.206 114 C HN 0.423 nan 8.230 nan 0.000 0.485 115 L N 4.394 125.575 121.223 -0.070 0.000 2.275 115 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 115 L C -0.790 175.892 176.870 -0.313 0.000 1.046 115 L CA -0.267 54.474 54.840 -0.164 0.000 0.805 115 L CB 1.208 43.166 42.059 -0.169 0.000 1.193 115 L HN 0.490 nan 8.230 nan 0.000 0.426 116 I N 3.898 124.338 120.570 -0.217 0.000 2.390 116 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 116 I C -0.731 175.338 176.117 -0.081 0.000 1.016 116 I CA -0.206 61.000 61.300 -0.157 0.000 1.151 116 I CB 0.754 38.772 38.000 0.029 0.000 1.293 116 I HN 0.213 nan 8.210 nan 0.000 0.458 117 Y N 4.234 124.556 120.300 0.038 0.000 2.313 117 Y HA 0.454 5.004 4.550 -0.000 0.000 0.332 117 Y C 0.528 176.440 175.900 0.020 0.000 1.071 117 Y CA -1.147 56.958 58.100 0.008 0.000 1.169 117 Y CB 0.616 39.096 38.460 0.032 0.000 1.192 117 Y HN 0.470 nan 8.280 nan 0.000 0.487 118 N N 2.034 120.816 118.700 0.137 0.000 2.372 118 N HA 0.664 5.404 4.740 -0.000 0.000 0.285 118 N C -2.019 173.451 175.510 -0.067 0.000 1.008 118 N CA -0.459 52.638 53.050 0.077 0.000 0.880 118 N CB 1.277 39.795 38.487 0.053 0.000 1.239 118 N HN 0.310 nan 8.380 nan 0.000 0.484 119 V N 2.595 122.468 119.914 -0.068 0.000 2.623 119 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 119 V C -0.578 175.426 176.094 -0.150 0.000 1.054 119 V CA -0.847 61.346 62.300 -0.179 0.000 0.882 119 V CB 1.690 33.391 31.823 -0.203 0.000 1.002 119 V HN 0.474 nan 8.190 nan 0.000 0.424 120 K N 3.496 123.787 120.400 -0.182 0.000 2.274 120 K HA 0.760 5.079 4.320 -0.000 0.000 0.262 120 K C -1.167 175.349 176.600 -0.140 0.000 0.961 120 K CA -0.547 55.647 56.287 -0.154 0.000 0.833 120 K CB 1.595 34.014 32.500 -0.136 0.000 1.102 120 K HN 0.582 nan 8.250 nan 0.000 0.436 121 I N 2.544 123.042 120.570 -0.119 0.000 2.441 121 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 121 I C -0.533 175.549 176.117 -0.058 0.000 0.994 121 I CA -0.606 60.662 61.300 -0.054 0.000 1.144 121 I CB 1.682 39.717 38.000 0.059 0.000 1.314 121 I HN 0.290 nan 8.210 nan 0.000 0.445 122 R N 3.407 123.892 120.500 -0.025 0.000 2.483 122 R HA 0.712 5.052 4.340 -0.000 0.000 0.303 122 R C -0.540 175.787 176.300 0.045 0.000 0.987 122 R CA -0.484 55.608 56.100 -0.013 0.000 0.881 122 R CB 1.944 32.231 30.300 -0.021 0.000 1.177 122 R HN 0.765 nan 8.270 nan 0.000 0.451 123 G N 1.501 110.335 108.800 0.057 0.000 2.461 123 G HA2 0.617 4.577 3.960 -0.000 0.000 0.323 123 G HA3 0.617 4.577 3.960 -0.000 0.000 0.323 123 G C -1.069 173.998 174.900 0.277 0.000 1.229 123 G CA -0.539 44.701 45.100 0.233 0.000 0.941 123 G HN 0.482 nan 8.290 nan 0.000 0.477 124 V N -0.129 119.982 119.914 0.328 0.000 3.188 124 V HA 0.788 4.908 4.120 -0.000 0.000 0.305 124 V C 0.244 176.325 176.094 -0.022 0.000 1.232 124 V CA -0.858 61.547 62.300 0.176 0.000 1.043 124 V CB 1.684 33.547 31.823 0.067 0.000 1.068 124 V HN 0.992 nan 8.190 nan 0.000 0.439 125 N N -0.302 118.403 118.700 0.009 0.000 2.829 125 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 125 N C -0.777 174.637 175.510 -0.161 0.000 1.090 125 N CA 1.054 54.054 53.050 -0.083 0.000 0.781 125 N CB -1.660 36.751 38.487 -0.127 0.000 1.124 125 N HN 0.787 nan 8.380 nan 0.000 0.559 126 F N 1.731 121.660 119.950 -0.035 0.000 2.504 126 F HA 0.282 4.809 4.527 -0.000 0.000 0.369 126 F C -1.211 174.570 175.800 -0.032 0.000 1.082 126 F CA -1.273 56.691 58.000 -0.061 0.000 1.216 126 F CB 0.426 39.360 39.000 -0.111 0.000 1.108 126 F HN -0.011 nan 8.300 nan 0.000 0.554 127 P HA 0.041 nan 4.420 nan 0.000 0.271 127 P C 0.213 177.557 177.300 0.073 0.000 1.220 127 P CA 0.053 63.192 63.100 0.065 0.000 0.768 127 P CB 1.339 33.064 31.700 0.041 0.000 0.848 128 S N 2.443 118.178 115.700 0.058 0.000 2.402 128 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 128 S C 1.315 175.937 174.600 0.035 0.000 1.030 128 S CA 1.313 59.542 58.200 0.048 0.000 1.003 128 S CB -0.380 62.844 63.200 0.040 0.000 0.813 128 S HN 0.575 nan 8.310 nan 0.000 0.477 129 N N 0.281 119.000 118.700 0.031 0.000 2.184 129 N HA 0.193 4.933 4.740 -0.000 0.000 0.206 129 N C 0.514 176.037 175.510 0.022 0.000 1.151 129 N CA 0.057 53.120 53.050 0.022 0.000 0.878 129 N CB 0.562 39.060 38.487 0.018 0.000 1.014 129 N HN 0.311 nan 8.380 nan 0.000 0.512 130 G N 1.412 110.231 108.800 0.032 0.000 2.572 130 G HA2 0.196 4.156 3.960 -0.000 0.000 0.261 130 G HA3 0.196 4.156 3.960 -0.000 0.000 0.261 130 G C -1.292 173.623 174.900 0.025 0.000 1.197 130 G CA -0.814 44.305 45.100 0.033 0.000 0.870 130 G HN -0.069 nan 8.290 nan 0.000 0.548 131 P HA -0.121 nan 4.420 nan 0.000 0.219 131 P C 1.929 179.223 177.300 -0.012 0.000 1.146 131 P CA 0.690 63.788 63.100 -0.004 0.000 0.808 131 P CB 0.096 31.790 31.700 -0.010 0.000 0.779 132 V N -0.173 119.741 119.914 -0.001 0.000 2.270 132 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 132 V C 2.567 178.658 176.094 -0.004 0.000 1.043 132 V CA 1.765 64.051 62.300 -0.023 0.000 1.014 132 V CB -1.133 30.653 31.823 -0.062 0.000 0.645 132 V HN 0.035 nan 8.190 nan 0.000 0.447 133 M N -0.586 119.026 119.600 0.019 0.000 2.476 133 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 133 M C 1.895 178.195 176.300 0.000 0.000 1.079 133 M CA 1.121 56.434 55.300 0.022 0.000 1.104 133 M CB -0.917 31.710 32.600 0.046 0.000 1.409 133 M HN 0.327 nan 8.290 nan 0.000 0.467 134 Q N 0.408 120.205 119.800 -0.003 0.000 2.392 134 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 134 Q C 0.205 176.188 176.000 -0.027 0.000 0.917 134 Q CA 0.126 55.920 55.803 -0.014 0.000 0.939 134 Q CB 0.309 29.042 28.738 -0.008 0.000 1.063 134 Q HN 0.436 nan 8.270 nan 0.000 0.516 135 K N 0.762 121.142 120.400 -0.032 0.000 3.125 135 K HA -0.133 4.187 4.320 -0.000 0.000 0.268 135 K C -0.238 176.335 176.600 -0.044 0.000 1.078 135 K CA 0.344 56.606 56.287 -0.042 0.000 0.775 135 K CB -0.626 31.843 32.500 -0.053 0.000 1.253 135 K HN 0.045 nan 8.250 nan 0.000 0.486 136 K N 0.645 121.019 120.400 -0.043 0.000 2.681 136 K HA 0.050 4.370 4.320 -0.000 0.000 0.211 136 K C 0.615 177.175 176.600 -0.067 0.000 1.075 136 K CA 0.194 56.452 56.287 -0.048 0.000 1.141 136 K CB 0.887 33.365 32.500 -0.037 0.000 0.896 136 K HN 0.457 nan 8.250 nan 0.000 0.470 137 T N -2.546 111.960 114.554 -0.081 0.000 2.952 137 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 137 T C 0.591 175.214 174.700 -0.129 0.000 1.024 137 T CA -0.722 61.304 62.100 -0.124 0.000 1.029 137 T CB 1.287 70.060 68.868 -0.158 0.000 1.094 137 T HN 0.125 nan 8.240 nan 0.000 0.515 138 L N 1.114 122.236 121.223 -0.169 0.000 3.510 138 L HA 0.504 4.844 4.340 -0.000 0.000 0.324 138 L C 1.050 177.835 176.870 -0.141 0.000 1.307 138 L CA -0.151 54.610 54.840 -0.131 0.000 1.011 138 L CB -0.045 41.950 42.059 -0.107 0.000 1.422 138 L HN 1.306 nan 8.230 nan 0.000 0.617 139 G N -0.320 108.330 108.800 -0.250 0.000 2.660 139 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.247 139 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.247 139 G C -1.339 173.371 174.900 -0.317 0.000 1.328 139 G CA -0.700 44.236 45.100 -0.273 0.000 0.884 139 G HN 0.099 nan 8.290 nan 0.000 0.531 140 W N 0.761 122.129 121.300 0.113 0.000 2.606 140 W HA 0.618 5.278 4.660 -0.000 0.000 0.332 140 W C 0.572 177.159 176.519 0.115 0.000 1.052 140 W CA -0.814 56.606 57.345 0.125 0.000 1.223 140 W CB 1.390 30.922 29.460 0.121 0.000 1.383 140 W HN 0.518 nan 8.180 nan 0.000 0.524 141 E N 1.406 121.847 120.200 0.401 0.000 2.392 141 E HA 0.339 4.689 4.350 -0.000 0.000 0.259 141 E C 0.342 177.077 176.600 0.225 0.000 1.108 141 E CA -0.181 56.370 56.400 0.252 0.000 0.916 141 E CB 0.621 30.421 29.700 0.167 0.000 0.989 141 E HN 0.517 nan 8.360 nan 0.000 0.432 142 A N 2.617 125.528 122.820 0.152 0.000 2.475 142 A HA 0.158 4.477 4.320 -0.000 0.000 0.239 142 A C 0.478 178.115 177.584 0.089 0.000 1.087 142 A CA -0.058 52.052 52.037 0.121 0.000 0.779 142 A CB 0.027 19.081 19.000 0.091 0.000 1.036 142 A HN 0.797 nan 8.150 nan 0.000 0.506 143 N N -0.715 118.035 118.700 0.083 0.000 2.710 143 N HA 0.365 5.105 4.740 -0.000 0.000 0.257 143 N C -1.500 174.051 175.510 0.068 0.000 1.327 143 N CA -0.509 52.567 53.050 0.044 0.000 0.861 143 N CB 1.175 39.656 38.487 -0.009 0.000 1.532 143 N HN 0.384 nan 8.380 nan 0.000 0.499 144 T N 0.209 114.782 114.554 0.031 0.000 2.859 144 T HA 0.329 4.679 4.350 -0.000 0.000 0.281 144 T C -0.577 174.161 174.700 0.063 0.000 1.005 144 T CA -0.478 61.657 62.100 0.058 0.000 1.025 144 T CB 1.405 70.287 68.868 0.023 0.000 0.977 144 T HN 0.516 nan 8.240 nan 0.000 0.458 145 E N 2.702 122.978 120.200 0.127 0.000 2.183 145 E HA 0.491 4.840 4.350 -0.000 0.000 0.271 145 E C -1.120 175.522 176.600 0.069 0.000 0.919 145 E CA -0.692 55.759 56.400 0.084 0.000 0.781 145 E CB 1.431 31.237 29.700 0.177 0.000 1.140 145 E HN 0.522 nan 8.360 nan 0.000 0.402 146 M N 5.201 124.822 119.600 0.035 0.000 2.129 146 M HA 0.324 4.804 4.480 -0.000 0.000 0.348 146 M C -1.762 174.492 176.300 -0.077 0.000 1.116 146 M CA -0.621 54.659 55.300 -0.032 0.000 1.022 146 M CB 0.485 33.128 32.600 0.072 0.000 1.599 146 M HN 0.431 nan 8.290 nan 0.000 0.449 147 L N 6.506 127.520 121.223 -0.349 0.000 2.342 147 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 147 L C -1.138 175.584 176.870 -0.247 0.000 1.008 147 L CA -0.548 54.053 54.840 -0.397 0.000 0.818 147 L CB 1.668 43.274 42.059 -0.755 0.000 1.296 147 L HN 0.675 nan 8.230 nan 0.000 0.427 148 Y N 0.503 120.657 120.300 -0.243 0.000 2.604 148 Y HA 0.753 5.302 4.550 -0.000 0.000 0.331 148 Y C -3.168 172.670 175.900 -0.104 0.000 1.158 148 Y CA -3.001 55.012 58.100 -0.145 0.000 1.056 148 Y CB 0.806 39.198 38.460 -0.114 0.000 1.330 148 Y HN 0.308 nan 8.280 nan 0.000 0.457 149 P HA 0.554 nan 4.420 nan 0.000 0.275 149 P C -1.076 176.209 177.300 -0.024 0.000 1.227 149 P CA -0.065 62.996 63.100 -0.064 0.000 0.781 149 P CB 1.348 33.060 31.700 0.020 0.000 0.906 150 A N 2.120 124.892 122.820 -0.081 0.000 2.550 150 A HA 0.410 4.730 4.320 -0.000 0.000 0.282 150 A C 0.011 177.585 177.584 -0.017 0.000 1.071 150 A CA -0.324 51.700 52.037 -0.022 0.000 0.838 150 A CB 0.263 19.243 19.000 -0.034 0.000 1.361 150 A HN 0.637 nan 8.150 nan 0.000 0.408 151 D N 1.434 121.842 120.400 0.014 0.000 2.870 151 D HA -0.200 4.440 4.640 -0.000 0.000 0.228 151 D C 1.125 177.441 176.300 0.027 0.000 1.147 151 D CA 2.585 56.597 54.000 0.020 0.000 0.757 151 D CB -0.846 39.965 40.800 0.017 0.000 1.091 151 D HN 2.252 nan 8.370 nan 0.000 0.429 152 G N -2.033 106.789 108.800 0.036 0.000 2.259 152 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 152 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 152 G C 0.561 175.529 174.900 0.114 0.000 1.001 152 G CA 0.445 45.586 45.100 0.069 0.000 0.627 152 G HN 0.905 nan 8.290 nan 0.000 0.501 153 G N -0.881 107.943 108.800 0.040 0.000 3.075 153 G HA2 0.740 4.700 3.960 -0.000 0.000 0.253 153 G HA3 0.740 4.700 3.960 -0.000 0.000 0.253 153 G C -1.325 173.382 174.900 -0.320 0.000 1.353 153 G CA -0.556 44.528 45.100 -0.026 0.000 1.051 153 G HN 0.872 nan 8.290 nan 0.000 0.553 154 L N 0.384 121.273 121.223 -0.557 0.000 2.356 154 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 154 L C -0.568 176.124 176.870 -0.296 0.000 0.996 154 L CA -0.832 53.664 54.840 -0.573 0.000 0.822 154 L CB 1.702 43.165 42.059 -0.993 0.000 1.256 154 L HN 0.385 nan 8.230 nan 0.000 0.413 155 E N 2.981 122.869 120.200 -0.521 0.000 2.175 155 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 155 E C -0.441 175.910 176.600 -0.414 0.000 0.969 155 E CA -0.446 55.601 56.400 -0.589 0.000 0.796 155 E CB 1.931 31.015 29.700 -1.026 0.000 1.104 155 E HN 0.802 nan 8.360 nan 0.000 0.395 156 G N 2.187 110.920 108.800 -0.112 0.000 2.453 156 G HA2 0.625 4.585 3.960 -0.000 0.000 0.323 156 G HA3 0.625 4.585 3.960 -0.000 0.000 0.323 156 G C -0.575 174.364 174.900 0.064 0.000 1.198 156 G CA -0.553 44.596 45.100 0.081 0.000 0.959 156 G HN 0.171 nan 8.290 nan 0.000 0.482 157 R N 0.399 120.927 120.500 0.047 0.000 2.510 157 R HA 0.574 4.914 4.340 -0.000 0.000 0.287 157 R C -1.336 174.854 176.300 -0.183 0.000 1.084 157 R CA -0.691 55.388 56.100 -0.036 0.000 0.934 157 R CB 1.737 32.065 30.300 0.046 0.000 1.201 157 R HN 0.529 nan 8.270 nan 0.000 0.431 158 S N 1.548 116.971 115.700 -0.462 0.000 2.547 158 S HA 0.456 4.926 4.470 -0.000 0.000 0.281 158 S C -1.184 173.052 174.600 -0.607 0.000 1.118 158 S CA -0.967 56.836 58.200 -0.661 0.000 0.947 158 S CB 2.308 64.717 63.200 -1.318 0.000 1.053 158 S HN 0.314 nan 8.310 nan 0.000 0.482 159 D N 2.529 122.709 120.400 -0.367 0.000 2.256 159 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 159 D C -0.684 175.482 176.300 -0.224 0.000 1.062 159 D CA -0.174 53.667 54.000 -0.265 0.000 0.832 159 D CB 1.444 42.154 40.800 -0.150 0.000 1.135 159 D HN 0.350 nan 8.370 nan 0.000 0.484 160 M N 1.207 120.701 119.600 -0.178 0.000 2.393 160 M HA 0.495 4.975 4.480 -0.000 0.000 0.299 160 M C -0.987 175.444 176.300 0.218 0.000 1.103 160 M CA -0.824 54.451 55.300 -0.041 0.000 0.910 160 M CB 2.642 35.087 32.600 -0.258 0.000 1.659 160 M HN 0.341 nan 8.290 nan 0.000 0.445 161 A N 3.261 126.277 122.820 0.327 0.000 2.273 161 A HA 0.709 5.029 4.320 -0.000 0.000 0.315 161 A C -1.337 176.532 177.584 0.476 0.000 1.256 161 A CA -0.566 51.667 52.037 0.327 0.000 0.851 161 A CB 0.619 19.663 19.000 0.074 0.000 1.172 161 A HN 0.739 nan 8.150 nan 0.000 0.508 162 L N 2.578 123.983 121.223 0.303 0.000 2.264 162 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 162 L C -0.081 176.756 176.870 -0.056 0.000 1.044 162 L CA -0.278 54.477 54.840 -0.140 0.000 0.807 162 L CB 0.769 42.559 42.059 -0.448 0.000 1.192 162 L HN 0.592 nan 8.230 nan 0.000 0.425 163 K N 4.777 125.096 120.400 -0.134 0.000 2.326 163 K HA 0.459 4.778 4.320 -0.000 0.000 0.275 163 K C -0.757 175.703 176.600 -0.233 0.000 1.018 163 K CA 0.280 56.409 56.287 -0.264 0.000 0.962 163 K CB 0.496 32.886 32.500 -0.183 0.000 0.953 163 K HN 0.545 nan 8.250 nan 0.000 0.475 164 L N 1.553 122.630 121.223 -0.244 0.000 2.313 164 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 164 L C -0.342 176.453 176.870 -0.124 0.000 1.010 164 L CA -1.583 53.165 54.840 -0.153 0.000 0.814 164 L CB 1.605 43.593 42.059 -0.118 0.000 1.304 164 L HN 0.227 nan 8.230 nan 0.000 0.441 165 V N 1.122 120.983 119.914 -0.088 0.000 2.614 165 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 165 V C 1.058 177.117 176.094 -0.058 0.000 1.049 165 V CA 1.199 63.458 62.300 -0.068 0.000 1.038 165 V CB 0.753 32.544 31.823 -0.054 0.000 0.980 165 V HN 1.080 nan 8.190 nan 0.000 0.481 166 G N 3.289 112.058 108.800 -0.051 0.000 2.205 166 G HA2 0.089 4.049 3.960 -0.000 0.000 0.261 166 G HA3 0.089 4.049 3.960 -0.000 0.000 0.261 166 G C 0.862 175.734 174.900 -0.047 0.000 0.980 166 G CA 0.134 45.209 45.100 -0.041 0.000 0.632 166 G HN 2.355 nan 8.290 nan 0.000 0.533 167 G N -1.962 106.794 108.800 -0.073 0.000 2.479 167 G HA2 0.559 4.519 3.960 -0.000 0.000 0.686 167 G HA3 0.559 4.519 3.960 -0.000 0.000 0.686 167 G C 1.029 175.860 174.900 -0.115 0.000 1.295 167 G CA 0.903 45.949 45.100 -0.090 0.000 0.922 167 G HN 2.618 nan 8.290 nan 0.000 0.582 168 G N -0.833 107.887 108.800 -0.133 0.000 2.750 168 G HA2 0.334 4.294 3.960 -0.000 0.000 0.228 168 G HA3 0.334 4.294 3.960 -0.000 0.000 0.228 168 G C -0.412 174.294 174.900 -0.324 0.000 1.367 168 G CA 0.918 45.965 45.100 -0.089 0.000 0.871 168 G HN 2.166 nan 8.290 nan 0.000 0.560 169 H N -1.834 117.246 119.070 0.017 0.000 2.895 169 H HA 0.698 5.254 4.556 -0.000 0.000 0.373 169 H C -0.438 174.915 175.328 0.042 0.000 1.174 169 H CA -0.674 55.389 56.048 0.026 0.000 1.144 169 H CB 1.845 31.631 29.762 0.041 0.000 1.793 169 H HN 0.633 nan 8.280 nan 0.000 0.551 170 L N 2.809 124.137 121.223 0.174 0.000 2.313 170 L HA 0.438 4.777 4.340 -0.000 0.000 0.283 170 L C -1.199 175.806 176.870 0.226 0.000 1.013 170 L CA -0.420 54.526 54.840 0.178 0.000 0.816 170 L CB 0.650 42.813 42.059 0.175 0.000 1.236 170 L HN 0.528 nan 8.230 nan 0.000 0.419 171 I N 4.205 124.882 120.570 0.178 0.000 2.428 171 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 171 I C -0.036 176.132 176.117 0.084 0.000 0.985 171 I CA -0.391 60.991 61.300 0.136 0.000 1.260 171 I CB 1.302 39.341 38.000 0.064 0.000 1.389 171 I HN 0.793 nan 8.210 nan 0.000 0.484 172 C N 4.640 123.934 119.300 -0.010 0.000 2.802 172 C HA 0.620 5.079 4.460 -0.000 0.000 0.307 172 C C -0.393 174.472 174.990 -0.207 0.000 1.222 172 C CA -0.886 57.998 59.018 -0.224 0.000 1.580 172 C CB 1.880 29.180 27.740 -0.735 0.000 2.119 172 C HN 0.872 nan 8.230 nan 0.000 0.479 173 N N 0.716 119.299 118.700 -0.196 0.000 2.321 173 N HA 0.713 5.453 4.740 -0.000 0.000 0.299 173 N C -1.418 174.007 175.510 -0.142 0.000 1.048 173 N CA -0.316 52.602 53.050 -0.220 0.000 0.836 173 N CB 1.711 40.114 38.487 -0.140 0.000 1.269 173 N HN 0.854 nan 8.380 nan 0.000 0.486 174 F N 0.466 120.327 119.950 -0.147 0.000 2.540 174 F HA 0.598 5.125 4.527 -0.000 0.000 0.317 174 F C -0.639 175.097 175.800 -0.107 0.000 1.104 174 F CA -1.049 56.873 58.000 -0.131 0.000 0.913 174 F CB 1.288 40.193 39.000 -0.159 0.000 1.170 174 F HN 0.043 nan 8.300 nan 0.000 0.450 175 K N 2.584 123.089 120.400 0.176 0.000 2.183 175 K HA 0.559 4.879 4.320 -0.000 0.000 0.274 175 K C -1.031 175.598 176.600 0.048 0.000 1.009 175 K CA -0.745 55.596 56.287 0.090 0.000 0.888 175 K CB 1.958 34.480 32.500 0.037 0.000 1.078 175 K HN 0.759 nan 8.250 nan 0.000 0.459 176 T N 1.763 116.285 114.554 -0.053 0.000 2.881 176 T HA 0.209 4.559 4.350 -0.000 0.000 0.291 176 T C -0.488 173.969 174.700 -0.405 0.000 0.990 176 T CA -0.800 61.123 62.100 -0.294 0.000 0.976 176 T CB 1.379 69.892 68.868 -0.591 0.000 0.970 176 T HN 0.430 nan 8.240 nan 0.000 0.438 177 T N 3.268 117.650 114.554 -0.287 0.000 2.780 177 T HA 0.432 4.782 4.350 -0.000 0.000 0.294 177 T C -0.728 173.833 174.700 -0.232 0.000 0.949 177 T CA -0.459 61.503 62.100 -0.230 0.000 1.074 177 T CB 0.125 68.942 68.868 -0.085 0.000 0.910 177 T HN 0.401 nan 8.240 nan 0.000 0.501 178 Y N 2.094 122.433 120.300 0.065 0.000 2.331 178 Y HA 0.514 5.063 4.550 -0.000 0.000 0.338 178 Y C 0.904 176.932 175.900 0.212 0.000 0.992 178 Y CA -1.077 57.171 58.100 0.246 0.000 1.121 178 Y CB 1.214 39.831 38.460 0.262 0.000 1.184 178 Y HN 0.369 nan 8.280 nan 0.000 0.469 179 R N 1.751 122.576 120.500 0.541 0.000 2.451 179 R HA 0.396 4.736 4.340 -0.000 0.000 0.307 179 R C -0.642 175.944 176.300 0.478 0.000 0.965 179 R CA -0.706 55.659 56.100 0.442 0.000 0.865 179 R CB 2.031 32.472 30.300 0.235 0.000 1.174 179 R HN 0.667 nan 8.270 nan 0.000 0.455 180 S N 1.896 117.845 115.700 0.415 0.000 2.565 180 S HA 0.110 4.580 4.470 -0.000 0.000 0.276 180 S C 0.658 175.285 174.600 0.046 0.000 1.326 180 S CA -0.505 57.743 58.200 0.079 0.000 1.045 180 S CB 0.725 63.652 63.200 -0.455 0.000 0.918 180 S HN 0.586 nan 8.310 nan 0.000 0.505 181 K N 2.589 122.996 120.400 0.012 0.000 2.476 181 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 181 K C 0.294 176.871 176.600 -0.038 0.000 1.025 181 K CA 0.076 56.359 56.287 -0.007 0.000 1.138 181 K CB -0.029 32.461 32.500 -0.017 0.000 0.860 181 K HN 0.453 nan 8.250 nan 0.000 0.515 182 K N 2.345 122.699 120.400 -0.077 0.000 2.213 182 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 182 K C -2.652 173.907 176.600 -0.068 0.000 1.002 182 K CA -2.347 53.890 56.287 -0.084 0.000 0.868 182 K CB 1.009 33.430 32.500 -0.132 0.000 1.093 182 K HN -0.266 nan 8.250 nan 0.000 0.454 183 P HA -0.148 nan 4.420 nan 0.000 0.264 183 P C 0.032 177.315 177.300 -0.029 0.000 1.173 183 P CA 0.314 63.400 63.100 -0.024 0.000 0.761 183 P CB 0.654 32.344 31.700 -0.017 0.000 0.794 184 A N 4.672 127.486 122.820 -0.010 0.000 1.958 184 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 184 A C 1.760 179.338 177.584 -0.010 0.000 1.178 184 A CA 1.884 53.920 52.037 -0.001 0.000 0.642 184 A CB -0.886 18.122 19.000 0.014 0.000 0.816 184 A HN 0.627 nan 8.150 nan 0.000 0.453 185 K N 0.246 120.639 120.400 -0.011 0.000 2.097 185 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 185 K C 0.548 177.137 176.600 -0.018 0.000 1.050 185 K CA 1.269 57.550 56.287 -0.010 0.000 0.938 185 K CB -0.367 32.129 32.500 -0.007 0.000 0.718 185 K HN 0.678 nan 8.250 nan 0.000 0.442 186 N N 1.538 120.220 118.700 -0.029 0.000 2.322 186 N HA 0.063 4.803 4.740 -0.000 0.000 0.216 186 N C -0.545 174.931 175.510 -0.057 0.000 1.144 186 N CA 0.178 53.206 53.050 -0.036 0.000 0.830 186 N CB 0.027 38.495 38.487 -0.031 0.000 1.034 186 N HN 0.068 nan 8.380 nan 0.000 0.484 187 L N -1.979 119.205 121.223 -0.065 0.000 2.431 187 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 187 L C -0.173 176.665 176.870 -0.053 0.000 0.978 187 L CA -1.034 53.752 54.840 -0.090 0.000 0.822 187 L CB 1.435 43.385 42.059 -0.182 0.000 1.310 187 L HN -0.270 nan 8.230 nan 0.000 0.409 188 K N 2.895 123.265 120.400 -0.050 0.000 2.378 188 K HA 0.321 4.640 4.320 -0.000 0.000 0.288 188 K C -0.538 176.060 176.600 -0.003 0.000 1.057 188 K CA -0.108 56.164 56.287 -0.023 0.000 0.971 188 K CB 0.588 33.071 32.500 -0.029 0.000 0.975 188 K HN 0.628 nan 8.250 nan 0.000 0.475 189 M N 5.362 124.983 119.600 0.034 0.000 2.235 189 M HA 0.240 4.720 4.480 -0.000 0.000 0.351 189 M C -1.871 174.466 176.300 0.062 0.000 1.178 189 M CA -1.988 53.358 55.300 0.077 0.000 1.143 189 M CB 0.600 33.250 32.600 0.083 0.000 1.530 189 M HN 0.319 nan 8.290 nan 0.000 0.461 190 P HA 0.403 nan 4.420 nan 0.000 0.283 190 P C -0.134 177.257 177.300 0.152 0.000 1.271 190 P CA -0.339 62.818 63.100 0.096 0.000 0.841 190 P CB 0.899 32.647 31.700 0.079 0.000 1.122 191 G N -0.250 108.669 108.800 0.198 0.000 2.630 191 G HA2 0.331 4.290 3.960 -0.000 0.000 0.223 191 G HA3 0.331 4.290 3.960 -0.000 0.000 0.223 191 G C -0.549 174.492 174.900 0.235 0.000 1.434 191 G CA -0.608 44.605 45.100 0.188 0.000 1.057 191 G HN 0.367 nan 8.290 nan 0.000 0.570 192 V N 1.110 121.121 119.914 0.162 0.000 2.485 192 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 192 V C -0.207 175.914 176.094 0.045 0.000 1.022 192 V CA 0.500 62.829 62.300 0.049 0.000 1.067 192 V CB -1.063 30.768 31.823 0.013 0.000 0.967 192 V HN 0.640 nan 8.190 nan 0.000 0.479 193 Y N 4.265 124.364 120.300 -0.335 0.000 2.689 193 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 193 Y C -1.654 173.731 175.900 -0.858 0.000 1.190 193 Y CA -2.014 55.785 58.100 -0.502 0.000 1.063 193 Y CB 1.350 39.611 38.460 -0.332 0.000 1.294 193 Y HN 0.397 nan 8.280 nan 0.000 0.466 194 Y N 0.203 120.546 120.300 0.072 0.000 2.509 194 Y HA 0.743 5.292 4.550 -0.000 0.000 0.341 194 Y C -0.890 175.003 175.900 -0.012 0.000 1.038 194 Y CA -1.508 56.574 58.100 -0.030 0.000 1.089 194 Y CB 2.330 40.785 38.460 -0.008 0.000 1.241 194 Y HN 0.525 nan 8.280 nan 0.000 0.468 195 V N 2.807 122.756 119.914 0.058 0.000 2.532 195 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 195 V C -1.108 174.885 176.094 -0.168 0.000 1.036 195 V CA -1.123 61.114 62.300 -0.104 0.000 0.876 195 V CB 1.435 33.183 31.823 -0.125 0.000 1.012 195 V HN 0.725 nan 8.190 nan 0.000 0.432 196 D N 3.679 123.971 120.400 -0.179 0.000 2.308 196 D HA 0.348 4.988 4.640 -0.000 0.000 0.251 196 D C -0.369 175.776 176.300 -0.258 0.000 1.127 196 D CA 0.021 53.945 54.000 -0.128 0.000 0.876 196 D CB 1.036 41.801 40.800 -0.058 0.000 1.176 196 D HN 0.486 nan 8.370 nan 0.000 0.446 197 H N 1.677 120.751 119.070 0.006 0.000 2.529 197 H HA 0.347 4.903 4.556 -0.000 0.000 0.348 197 H C -0.278 175.066 175.328 0.027 0.000 1.079 197 H CA -0.497 55.554 56.048 0.006 0.000 1.198 197 H CB 2.282 32.038 29.762 -0.011 0.000 1.521 197 H HN 0.215 nan 8.280 nan 0.000 0.514 198 R N 3.639 124.232 120.500 0.155 0.000 2.415 198 R HA 0.165 4.505 4.340 -0.000 0.000 0.292 198 R C -1.297 175.095 176.300 0.153 0.000 1.295 198 R CA -0.917 55.270 56.100 0.145 0.000 1.137 198 R CB 0.352 30.726 30.300 0.123 0.000 1.135 198 R HN 0.289 nan 8.270 nan 0.000 0.560 199 L N 3.458 124.772 121.223 0.152 0.000 2.260 199 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 199 L C -0.772 176.220 176.870 0.203 0.000 1.057 199 L CA 0.437 55.361 54.840 0.141 0.000 0.811 199 L CB 1.091 43.197 42.059 0.079 0.000 1.184 199 L HN 0.518 nan 8.230 nan 0.000 0.429 200 E N 4.303 124.614 120.200 0.185 0.000 2.266 200 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 200 E C -1.094 175.586 176.600 0.133 0.000 0.879 200 E CA -1.001 55.501 56.400 0.171 0.000 0.762 200 E CB 2.176 31.968 29.700 0.153 0.000 1.199 200 E HN 0.454 nan 8.360 nan 0.000 0.422 201 R N 3.370 123.928 120.500 0.097 0.000 2.234 201 R HA 0.172 4.512 4.340 -0.000 0.000 0.324 201 R C 0.603 176.904 176.300 0.002 0.000 1.054 201 R CA -0.196 55.920 56.100 0.027 0.000 0.912 201 R CB 0.375 30.672 30.300 -0.005 0.000 1.030 201 R HN 0.529 nan 8.270 nan 0.000 0.455 202 I N 2.947 123.503 120.570 -0.022 0.000 2.556 202 I HA 0.052 4.222 4.170 -0.000 0.000 0.251 202 I C 0.268 176.361 176.117 -0.039 0.000 1.105 202 I CA 1.209 62.496 61.300 -0.021 0.000 1.436 202 I CB -0.574 37.420 38.000 -0.011 0.000 1.139 202 I HN 0.571 nan 8.210 nan 0.000 0.438 203 K N 1.198 121.552 120.400 -0.076 0.000 2.532 203 K HA 0.517 4.837 4.320 -0.000 0.000 0.265 203 K C -0.973 175.543 176.600 -0.139 0.000 0.948 203 K CA -0.668 55.581 56.287 -0.063 0.000 0.842 203 K CB 2.720 35.228 32.500 0.014 0.000 1.392 203 K HN 0.054 nan 8.250 nan 0.000 0.436 204 E N 0.444 120.589 120.200 -0.091 0.000 2.293 204 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 204 E C -1.462 175.139 176.600 0.001 0.000 0.879 204 E CA -1.348 54.982 56.400 -0.117 0.000 0.756 204 E CB 2.223 31.823 29.700 -0.166 0.000 1.208 204 E HN 0.564 nan 8.360 nan 0.000 0.428 205 A N 2.417 125.278 122.820 0.068 0.000 2.386 205 A HA 0.575 4.895 4.320 -0.000 0.000 0.311 205 A C -0.797 176.803 177.584 0.028 0.000 1.068 205 A CA -0.717 51.360 52.037 0.067 0.000 0.743 205 A CB 0.660 19.721 19.000 0.101 0.000 1.258 205 A HN 0.740 nan 8.150 nan 0.000 0.429 206 D N 1.679 122.079 120.400 0.001 0.000 2.718 206 D HA -0.111 4.529 4.640 -0.000 0.000 0.242 206 D C -0.421 175.866 176.300 -0.022 0.000 1.123 206 D CA 1.569 55.565 54.000 -0.007 0.000 0.690 206 D CB -0.884 39.918 40.800 0.004 0.000 1.059 206 D HN 0.764 nan 8.370 nan 0.000 0.429 207 K N -0.204 120.173 120.400 -0.038 0.000 3.244 207 K HA -0.239 4.080 4.320 -0.000 0.000 0.270 207 K C 0.243 176.803 176.600 -0.067 0.000 1.016 207 K CA 1.243 57.498 56.287 -0.054 0.000 0.754 207 K CB -1.512 30.958 32.500 -0.050 0.000 1.326 207 K HN 0.748 nan 8.250 nan 0.000 0.465 208 E N -2.204 117.940 120.200 -0.094 0.000 2.637 208 E HA -0.243 4.107 4.350 -0.000 0.000 0.265 208 E C 0.500 177.041 176.600 -0.099 0.000 1.073 208 E CA 1.125 57.429 56.400 -0.160 0.000 0.778 208 E CB -1.311 28.325 29.700 -0.108 0.000 1.362 208 E HN 0.552 nan 8.360 nan 0.000 0.413 209 T N -0.907 113.623 114.554 -0.040 0.000 2.976 209 T HA -0.043 4.307 4.350 -0.000 0.000 0.257 209 T C 0.057 174.798 174.700 0.069 0.000 1.051 209 T CA 0.905 63.026 62.100 0.035 0.000 1.141 209 T CB 0.045 68.942 68.868 0.047 0.000 0.881 209 T HN 0.316 nan 8.240 nan 0.000 0.461 210 Y N 1.585 121.816 120.300 -0.115 0.000 2.364 210 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 210 Y C -1.288 174.455 175.900 -0.261 0.000 0.975 210 Y CA -1.417 56.598 58.100 -0.142 0.000 1.089 210 Y CB 1.225 39.630 38.460 -0.091 0.000 1.192 210 Y HN -0.219 nan 8.280 nan 0.000 0.454 211 V N 6.073 125.395 119.914 -0.987 0.000 2.760 211 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 211 V C -1.105 174.427 176.094 -0.936 0.000 1.077 211 V CA -1.016 60.715 62.300 -0.949 0.000 0.910 211 V CB 1.973 33.019 31.823 -1.294 0.000 1.008 211 V HN 0.776 nan 8.190 nan 0.000 0.424 212 E N 3.293 123.121 120.200 -0.620 0.000 2.199 212 E HA 0.608 4.957 4.350 -0.000 0.000 0.265 212 E C -1.253 175.221 176.600 -0.210 0.000 0.882 212 E CA -0.528 55.643 56.400 -0.381 0.000 0.759 212 E CB 1.825 31.391 29.700 -0.224 0.000 1.148 212 E HN 0.707 nan 8.360 nan 0.000 0.412 213 Q N 2.272 121.991 119.800 -0.135 0.000 2.347 213 Q HA 0.283 4.623 4.340 -0.000 0.000 0.271 213 Q C -1.525 174.499 176.000 0.039 0.000 1.064 213 Q CA -0.870 54.914 55.803 -0.033 0.000 0.800 213 Q CB 2.345 31.065 28.738 -0.030 0.000 1.304 213 Q HN 0.585 nan 8.270 nan 0.000 0.438 214 H N 0.739 119.800 119.070 -0.014 0.000 2.670 214 H HA 0.526 5.082 4.556 0.000 0.000 0.361 214 H C -1.438 173.902 175.328 0.021 0.000 1.169 214 H CA -0.368 55.675 56.048 -0.008 0.000 1.198 214 H CB 1.749 31.509 29.762 -0.004 0.000 1.700 214 H HN 0.529 nan 8.280 nan 0.000 0.542 215 E N 2.997 122.797 120.200 -0.666 0.000 2.321 215 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 215 E C -1.717 174.658 176.600 -0.375 0.000 0.902 215 E CA -0.894 55.314 56.400 -0.320 0.000 0.758 215 E CB 2.187 31.813 29.700 -0.123 0.000 1.213 215 E HN 0.411 nan 8.360 nan 0.000 0.426 216 V N 1.980 121.862 119.914 -0.052 0.000 2.459 216 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 216 V C -0.421 175.674 176.094 0.003 0.000 1.029 216 V CA -0.533 61.780 62.300 0.022 0.000 0.874 216 V CB 1.275 33.164 31.823 0.110 0.000 0.985 216 V HN 0.711 nan 8.190 nan 0.000 0.438 217 A N 4.467 127.268 122.820 -0.032 0.000 2.381 217 A HA 0.863 5.183 4.320 -0.000 0.000 0.299 217 A C -1.198 176.306 177.584 -0.134 0.000 1.049 217 A CA -0.501 51.441 52.037 -0.158 0.000 0.715 217 A CB 1.836 20.772 19.000 -0.107 0.000 1.222 217 A HN 0.699 nan 8.150 nan 0.000 0.428 218 V N 1.973 121.775 119.914 -0.187 0.000 2.447 218 V HA 0.633 4.752 4.120 -0.000 0.000 0.292 218 V C 0.438 176.425 176.094 -0.177 0.000 1.021 218 V CA -0.440 61.778 62.300 -0.137 0.000 0.850 218 V CB 1.366 33.148 31.823 -0.070 0.000 1.005 218 V HN 1.278 nan 8.190 nan 0.000 0.426 219 A N 6.366 129.028 122.820 -0.262 0.000 2.362 219 A HA 0.843 5.163 4.320 -0.000 0.000 0.276 219 A C 0.299 177.750 177.584 -0.222 0.000 1.153 219 A CA -0.307 51.547 52.037 -0.304 0.000 0.813 219 A CB 0.335 18.842 19.000 -0.823 0.000 1.081 219 A HN 0.995 nan 8.150 nan 0.000 0.507 220 R N 1.259 121.698 120.500 -0.102 0.000 2.831 220 R HA 0.733 5.073 4.340 -0.000 0.000 0.266 220 R C -1.475 174.804 176.300 -0.035 0.000 1.051 220 R CA -0.848 55.207 56.100 -0.076 0.000 0.943 220 R CB 0.737 31.055 30.300 0.031 0.000 1.228 220 R HN 0.478 nan 8.270 nan 0.000 0.467 221 Y N -0.545 119.877 120.300 0.203 0.000 2.565 221 Y HA 0.437 4.987 4.550 -0.000 0.000 0.325 221 Y C 0.419 176.483 175.900 0.273 0.000 1.221 221 Y CA -1.148 57.129 58.100 0.295 0.000 1.316 221 Y CB 0.928 39.491 38.460 0.171 0.000 1.404 221 Y HN 0.580 nan 8.280 nan 0.000 0.527 222 C N 2.569 122.138 119.300 0.449 0.000 2.585 222 C HA 0.144 4.604 4.460 -0.000 0.000 0.406 222 C C 1.104 176.163 174.990 0.115 0.000 1.312 222 C CA -0.325 58.765 59.018 0.120 0.000 1.924 222 C CB -1.052 26.696 27.740 0.014 0.000 2.578 222 C HN 0.940 nan 8.230 nan 0.000 0.580 223 D N 4.486 124.918 120.400 0.053 0.000 2.369 223 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 223 D C 0.456 176.767 176.300 0.018 0.000 1.077 223 D CA 0.052 54.080 54.000 0.047 0.000 0.842 223 D CB -0.154 40.669 40.800 0.038 0.000 0.947 223 D HN 0.598 nan 8.370 nan 0.000 0.509 224 L N 1.841 123.065 121.223 0.002 0.000 2.467 224 L HA 0.226 4.566 4.340 -0.000 0.000 0.270 224 L C -1.539 175.330 176.870 -0.001 0.000 1.205 224 L CA -1.533 53.303 54.840 -0.007 0.000 0.828 224 L CB -0.244 41.803 42.059 -0.021 0.000 1.101 224 L HN -0.106 nan 8.230 nan 0.000 0.479 225 P HA 0.052 nan 4.420 nan 0.000 0.267 225 P C -1.098 176.199 177.300 -0.005 0.000 1.200 225 P CA -0.155 62.943 63.100 -0.004 0.000 0.772 225 P CB 0.607 32.304 31.700 -0.005 0.000 0.855 226 S N 1.930 117.627 115.700 -0.005 0.000 2.482 226 S HA 0.276 4.746 4.470 -0.000 0.000 0.303 226 S C 0.861 175.457 174.600 -0.007 0.000 1.091 226 S CA -0.938 57.259 58.200 -0.006 0.000 1.057 226 S CB 2.192 65.388 63.200 -0.007 0.000 1.031 226 S HN 0.342 nan 8.310 nan 0.000 0.485 227 K N 0.957 121.353 120.400 -0.007 0.000 2.296 227 K HA 0.165 4.484 4.320 -0.000 0.000 0.200 227 K C 0.359 176.955 176.600 -0.007 0.000 1.048 227 K CA 0.649 56.932 56.287 -0.007 0.000 0.966 227 K CB -0.095 32.401 32.500 -0.007 0.000 0.754 227 K HN 0.542 nan 8.250 nan 0.000 0.466 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502