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 2q9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAAEVEFLA EKELVTIIPN FSLDKIYLIG GDLGPFNPGL PVEVPLWLAI DATA SEQUENCE NLKQRQKCRL LPPEWMDVEK LEKMRDHERK EETFTPMPSP YYMELTKLLL DATA SEQUENCE NHASDNIPKA DEIRTLVKDM WDTRIAKLRV SADSFVRQQE AHAKLDNLTL DATA SEQUENCE MEINTSGTFL TQALNHMYKL RTNLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 3.383 123.793 120.400 0.016 0.000 2.384 2 D HA 0.658 5.298 4.640 -0.000 0.000 0.250 2 D C 0.762 177.084 176.300 0.037 0.000 1.029 2 D CA -0.071 53.944 54.000 0.024 0.000 0.990 2 D CB 1.213 42.020 40.800 0.011 0.000 1.175 2 D HN 0.648 nan 8.370 nan 0.000 0.532 3 A N 0.305 123.149 122.820 0.039 0.000 2.024 3 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 3 A C 2.071 179.683 177.584 0.047 0.000 1.164 3 A CA 2.224 54.287 52.037 0.044 0.000 0.643 3 A CB -1.176 17.837 19.000 0.022 0.000 0.806 3 A HN 0.714 nan 8.150 nan 0.000 0.451 4 A N -0.281 122.561 122.820 0.037 0.000 1.969 4 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 4 A C 1.874 179.506 177.584 0.080 0.000 1.169 4 A CA 1.510 53.574 52.037 0.046 0.000 0.635 4 A CB -0.365 18.649 19.000 0.022 0.000 0.810 4 A HN 0.645 nan 8.150 nan 0.000 0.445 5 E N -0.499 119.738 120.200 0.062 0.000 2.216 5 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 5 E C 1.829 178.534 176.600 0.175 0.000 0.988 5 E CA 0.770 57.221 56.400 0.084 0.000 0.834 5 E CB -0.060 29.642 29.700 0.004 0.000 0.772 5 E HN 0.407 nan 8.360 nan 0.000 0.479 6 V N 1.519 121.519 119.914 0.144 0.000 2.358 6 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 6 V C 2.347 178.548 176.094 0.179 0.000 1.047 6 V CA 1.932 64.344 62.300 0.186 0.000 1.035 6 V CB -0.353 31.568 31.823 0.163 0.000 0.658 6 V HN 0.280 nan 8.190 nan 0.000 0.452 7 E N -0.300 119.979 120.200 0.131 0.000 2.153 7 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 7 E C 2.073 178.708 176.600 0.059 0.000 0.988 7 E CA 1.339 57.786 56.400 0.079 0.000 0.811 7 E CB -0.187 29.557 29.700 0.073 0.000 0.746 7 E HN 0.578 nan 8.360 nan 0.000 0.466 8 F N 1.144 121.079 119.950 -0.024 0.000 2.126 8 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 8 F C 1.804 177.565 175.800 -0.065 0.000 1.096 8 F CA 1.404 59.379 58.000 -0.042 0.000 1.255 8 F CB -0.077 38.899 39.000 -0.040 0.000 0.997 8 F HN 0.007 nan 8.300 nan 0.000 0.479 9 L N -0.407 120.813 121.223 -0.005 0.000 2.156 9 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 9 L C 2.761 179.333 176.870 -0.496 0.000 1.095 9 L CA 0.864 55.608 54.840 -0.159 0.000 0.770 9 L CB -1.038 41.064 42.059 0.073 0.000 0.914 9 L HN 0.239 nan 8.230 nan 0.000 0.439 10 A N 0.082 122.506 122.820 -0.660 0.000 1.933 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 10 A C 2.051 179.391 177.584 -0.407 0.000 1.175 10 A CA 1.462 52.922 52.037 -0.961 0.000 0.628 10 A CB -0.424 18.286 19.000 -0.483 0.000 0.814 10 A HN 0.422 nan 8.150 nan 0.000 0.444 11 E N -0.151 119.914 120.200 -0.225 0.000 2.396 11 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 11 E C 1.664 178.286 176.600 0.037 0.000 1.023 11 E CA 0.987 57.360 56.400 -0.045 0.000 0.857 11 E CB -0.069 29.641 29.700 0.018 0.000 0.775 11 E HN 0.621 nan 8.360 nan 0.000 0.525 12 K N 0.661 121.005 120.400 -0.094 0.000 2.243 12 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 12 K C 0.464 177.036 176.600 -0.047 0.000 1.051 12 K CA 0.298 56.572 56.287 -0.021 0.000 0.970 12 K CB 0.188 32.642 32.500 -0.077 0.000 0.755 12 K HN 0.060 nan 8.250 nan 0.000 0.465 13 E N 1.783 121.930 120.200 -0.088 0.000 2.502 13 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 13 E C 0.017 176.598 176.600 -0.031 0.000 0.974 13 E CA 0.439 56.822 56.400 -0.028 0.000 0.936 13 E CB 0.472 30.177 29.700 0.007 0.000 0.926 13 E HN 0.170 nan 8.360 nan 0.000 0.459 14 L N 2.661 123.876 121.223 -0.014 0.000 2.371 14 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 14 L C 0.453 177.308 176.870 -0.026 0.000 1.124 14 L CA -0.497 54.318 54.840 -0.042 0.000 0.816 14 L CB 0.757 42.793 42.059 -0.037 0.000 1.129 14 L HN 0.304 nan 8.230 nan 0.000 0.448 15 V N -0.803 119.076 119.914 -0.059 0.000 3.160 15 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 15 V C -0.344 175.705 176.094 -0.075 0.000 1.181 15 V CA -0.642 61.626 62.300 -0.052 0.000 1.047 15 V CB 2.016 33.809 31.823 -0.049 0.000 1.068 15 V HN 0.643 nan 8.190 nan 0.000 0.441 16 T N 3.687 118.197 114.554 -0.073 0.000 2.771 16 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 16 T C -0.126 174.529 174.700 -0.075 0.000 0.982 16 T CA -0.075 61.975 62.100 -0.083 0.000 0.978 16 T CB 0.749 69.570 68.868 -0.078 0.000 0.930 16 T HN 0.945 nan 8.240 nan 0.000 0.447 17 I N -0.182 120.341 120.570 -0.079 0.000 2.910 17 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 17 I C -1.010 175.069 176.117 -0.064 0.000 1.043 17 I CA -1.351 59.919 61.300 -0.051 0.000 1.053 17 I CB 1.554 39.548 38.000 -0.011 0.000 1.242 17 I HN 0.293 nan 8.210 nan 0.000 0.452 18 I N 3.344 123.889 120.570 -0.042 0.000 2.502 18 I HA 0.443 4.613 4.170 -0.000 0.000 0.276 18 I C -2.425 173.664 176.117 -0.046 0.000 1.057 18 I CA -2.279 58.987 61.300 -0.057 0.000 1.163 18 I CB 0.369 38.343 38.000 -0.044 0.000 1.288 18 I HN 0.364 nan 8.210 nan 0.000 0.479 19 P HA 0.100 nan 4.420 nan 0.000 0.269 19 P C 0.385 177.587 177.300 -0.162 0.000 1.209 19 P CA 0.126 63.106 63.100 -0.199 0.000 0.776 19 P CB 0.557 31.953 31.700 -0.507 0.000 0.876 20 N N 1.844 120.521 118.700 -0.038 0.000 2.235 20 N HA 0.126 4.866 4.740 -0.000 0.000 0.231 20 N C -0.649 174.927 175.510 0.110 0.000 1.177 20 N CA -0.363 52.710 53.050 0.039 0.000 0.874 20 N CB -0.310 38.236 38.487 0.099 0.000 1.097 20 N HN 0.356 nan 8.380 nan 0.000 0.518 21 F N -1.994 117.972 119.950 0.027 0.000 2.715 21 F HA 0.822 5.349 4.527 -0.000 0.000 0.318 21 F C -0.851 174.972 175.800 0.039 0.000 1.141 21 F CA -1.202 56.807 58.000 0.014 0.000 0.950 21 F CB 0.872 39.862 39.000 -0.017 0.000 1.374 21 F HN -0.215 nan 8.300 nan 0.000 0.477 22 S N 1.439 117.249 115.700 0.183 0.000 2.537 22 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 22 S C -1.587 173.181 174.600 0.280 0.000 1.092 22 S CA -0.568 57.694 58.200 0.103 0.000 1.048 22 S CB 1.681 64.927 63.200 0.077 0.000 1.053 22 S HN 0.805 nan 8.310 nan 0.000 0.501 23 L N 2.193 123.547 121.223 0.219 0.000 2.703 23 L HA 0.328 4.668 4.340 -0.000 0.000 0.257 23 L C -1.734 175.269 176.870 0.222 0.000 0.923 23 L CA -0.336 54.630 54.840 0.209 0.000 0.936 23 L CB 1.706 43.887 42.059 0.204 0.000 1.482 23 L HN 0.594 nan 8.230 nan 0.000 0.432 24 D N 3.181 123.678 120.400 0.162 0.000 2.382 24 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 24 D C -0.247 176.180 176.300 0.212 0.000 1.146 24 D CA -0.174 53.926 54.000 0.167 0.000 0.897 24 D CB 0.816 41.701 40.800 0.141 0.000 1.197 24 D HN 0.575 nan 8.370 nan 0.000 0.432 25 K N 0.716 121.219 120.400 0.173 0.000 2.489 25 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 25 K C -0.107 176.541 176.600 0.081 0.000 1.000 25 K CA 0.122 56.474 56.287 0.107 0.000 1.012 25 K CB 0.324 32.772 32.500 -0.087 0.000 0.903 25 K HN 0.320 nan 8.250 nan 0.000 0.485 26 I N 2.248 122.868 120.570 0.083 0.000 2.577 26 I HA 0.131 4.301 4.170 -0.000 0.000 0.300 26 I C -0.532 175.562 176.117 -0.039 0.000 0.990 26 I CA -1.192 60.179 61.300 0.118 0.000 1.283 26 I CB 0.680 38.755 38.000 0.126 0.000 1.411 26 I HN 0.554 nan 8.210 nan 0.000 0.515 27 Y N 5.068 125.414 120.300 0.077 0.000 2.960 27 Y HA 0.381 4.931 4.550 -0.000 0.000 0.343 27 Y C -0.371 175.572 175.900 0.071 0.000 1.106 27 Y CA -0.754 57.386 58.100 0.067 0.000 1.221 27 Y CB 0.242 38.733 38.460 0.051 0.000 1.232 27 Y HN 0.290 nan 8.280 nan 0.000 0.577 28 L N 1.936 123.252 121.223 0.155 0.000 2.436 28 L HA 0.184 4.524 4.340 -0.000 0.000 0.265 28 L C 1.582 178.532 176.870 0.133 0.000 1.168 28 L CA 0.300 55.231 54.840 0.151 0.000 0.815 28 L CB 0.532 42.694 42.059 0.172 0.000 1.109 28 L HN 0.541 nan 8.230 nan 0.000 0.462 29 I N 1.103 121.742 120.570 0.116 0.000 2.502 29 I HA -0.241 3.929 4.170 -0.000 0.000 0.258 29 I C 1.898 178.067 176.117 0.087 0.000 1.172 29 I CA 1.574 62.930 61.300 0.093 0.000 1.430 29 I CB -0.432 37.611 38.000 0.072 0.000 1.086 29 I HN 0.885 nan 8.210 nan 0.000 0.440 30 G N 0.044 108.904 108.800 0.099 0.000 2.744 30 G HA2 0.430 4.390 3.960 -0.000 0.000 0.211 30 G HA3 0.430 4.390 3.960 -0.000 0.000 0.211 30 G C 0.603 175.545 174.900 0.070 0.000 1.146 30 G CA 0.632 45.785 45.100 0.087 0.000 0.787 30 G HN 0.549 nan 8.290 nan 0.000 0.534 31 G N -0.453 108.388 108.800 0.067 0.000 2.352 31 G HA2 0.287 4.247 3.960 -0.000 0.000 0.305 31 G HA3 0.287 4.247 3.960 -0.000 0.000 0.305 31 G C -1.839 173.058 174.900 -0.006 0.000 1.537 31 G CA -0.896 44.223 45.100 0.031 0.000 0.959 31 G HN -0.022 nan 8.290 nan 0.000 0.668 32 D N 0.056 120.414 120.400 -0.071 0.000 2.372 32 D HA 0.496 5.136 4.640 -0.000 0.000 0.243 32 D C 0.186 176.400 176.300 -0.143 0.000 1.121 32 D CA 0.521 54.402 54.000 -0.199 0.000 0.898 32 D CB 1.635 42.253 40.800 -0.302 0.000 1.202 32 D HN 0.313 nan 8.370 nan 0.000 0.428 33 L N 0.634 121.775 121.223 -0.137 0.000 2.431 33 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 33 L C 0.687 177.522 176.870 -0.059 0.000 0.978 33 L CA -0.621 54.171 54.840 -0.080 0.000 0.822 33 L CB 2.037 44.114 42.059 0.030 0.000 1.310 33 L HN 0.685 nan 8.230 nan 0.000 0.409 34 G N 3.134 111.769 108.800 -0.276 0.000 2.548 34 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 34 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 34 G C -3.055 171.726 174.900 -0.199 0.000 1.308 34 G CA -1.066 43.811 45.100 -0.372 0.000 0.924 34 G HN 0.417 nan 8.290 nan 0.000 0.540 35 P HA 0.538 nan 4.420 nan 0.000 0.271 35 P C -0.421 176.801 177.300 -0.130 0.000 1.244 35 P CA -0.018 63.093 63.100 0.018 0.000 0.793 35 P CB 0.151 31.871 31.700 0.034 0.000 0.984 36 F N 0.566 120.463 119.950 -0.089 0.000 2.469 36 F HA 0.434 4.961 4.527 -0.000 0.000 0.332 36 F C 0.620 176.279 175.800 -0.234 0.000 1.103 36 F CA -0.191 57.686 58.000 -0.205 0.000 0.979 36 F CB 1.033 39.859 39.000 -0.291 0.000 1.137 36 F HN 0.081 nan 8.300 nan 0.000 0.463 37 N N 2.961 121.581 118.700 -0.133 0.000 2.397 37 N HA 0.293 5.033 4.740 -0.000 0.000 0.291 37 N C -3.039 172.374 175.510 -0.161 0.000 1.065 37 N CA -1.646 51.330 53.050 -0.123 0.000 0.884 37 N CB 2.495 40.929 38.487 -0.087 0.000 1.551 37 N HN 0.093 nan 8.380 nan 0.000 0.487 38 P HA 0.013 nan 4.420 nan 0.000 0.260 38 P C 0.924 178.172 177.300 -0.086 0.000 1.172 38 P CA 1.021 64.052 63.100 -0.115 0.000 0.760 38 P CB 0.267 31.930 31.700 -0.061 0.000 0.773 39 G N 1.812 110.563 108.800 -0.081 0.000 2.189 39 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 39 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 39 G C -0.250 174.606 174.900 -0.073 0.000 0.975 39 G CA -0.062 45.000 45.100 -0.064 0.000 0.644 39 G HN 0.568 nan 8.290 nan 0.000 0.537 40 L N 1.235 122.400 121.223 -0.096 0.000 2.313 40 L HA 0.724 5.064 4.340 -0.000 0.000 0.283 40 L C -2.173 174.622 176.870 -0.126 0.000 1.013 40 L CA -2.498 52.281 54.840 -0.102 0.000 0.816 40 L CB 1.398 43.394 42.059 -0.105 0.000 1.236 40 L HN -0.151 nan 8.230 nan 0.000 0.419 41 P HA 0.136 nan 4.420 nan 0.000 0.264 41 P C -1.309 175.890 177.300 -0.168 0.000 1.183 41 P CA 0.144 63.172 63.100 -0.121 0.000 0.763 41 P CB 0.630 32.273 31.700 -0.095 0.000 0.807 42 V N 2.033 121.828 119.914 -0.198 0.000 3.007 42 V HA 0.407 4.527 4.120 -0.000 0.000 0.311 42 V C -0.207 175.750 176.094 -0.227 0.000 1.120 42 V CA -0.809 61.320 62.300 -0.285 0.000 0.980 42 V CB 2.232 33.762 31.823 -0.488 0.000 1.033 42 V HN 0.302 nan 8.190 nan 0.000 0.429 43 E N 2.016 122.077 120.200 -0.231 0.000 2.081 43 E HA 0.622 4.972 4.350 -0.000 0.000 0.276 43 E C -0.764 175.723 176.600 -0.189 0.000 0.950 43 E CA -0.228 56.070 56.400 -0.171 0.000 0.776 43 E CB 1.463 31.082 29.700 -0.135 0.000 1.094 43 E HN 0.788 nan 8.360 nan 0.000 0.402 44 V N 1.732 121.545 119.914 -0.168 0.000 3.078 44 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 44 V C -2.721 173.233 176.094 -0.234 0.000 1.138 44 V CA -2.939 59.246 62.300 -0.192 0.000 1.007 44 V CB 1.974 33.703 31.823 -0.155 0.000 1.045 44 V HN 0.471 nan 8.190 nan 0.000 0.432 45 P HA 0.186 nan 4.420 nan 0.000 0.269 45 P C 0.688 177.713 177.300 -0.458 0.000 1.209 45 P CA -0.166 62.681 63.100 -0.423 0.000 0.776 45 P CB 0.705 32.011 31.700 -0.657 0.000 0.876 46 L N 4.742 125.819 121.223 -0.242 0.000 2.043 46 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 46 L C 1.898 178.704 176.870 -0.107 0.000 1.075 46 L CA 1.786 56.548 54.840 -0.130 0.000 0.752 46 L CB -1.494 40.543 42.059 -0.036 0.000 0.891 46 L HN 0.581 nan 8.230 nan 0.000 0.432 47 W N -1.218 120.035 121.300 -0.077 0.000 2.363 47 W HA -0.199 4.460 4.660 -0.000 0.000 0.296 47 W C 2.030 178.518 176.519 -0.051 0.000 1.212 47 W CA 0.896 58.195 57.345 -0.076 0.000 1.260 47 W CB -1.175 28.222 29.460 -0.104 0.000 1.131 47 W HN 0.244 nan 8.180 nan 0.000 0.530 48 L N 1.617 122.398 121.223 -0.737 0.000 2.072 48 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 48 L C 2.895 179.631 176.870 -0.224 0.000 1.079 48 L CA 1.868 56.349 54.840 -0.597 0.000 0.752 48 L CB -0.818 40.680 42.059 -0.936 0.000 0.906 48 L HN 0.016 nan 8.230 nan 0.000 0.436 49 A N 0.411 123.106 122.820 -0.209 0.000 1.883 49 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 49 A C 2.031 179.588 177.584 -0.045 0.000 1.186 49 A CA 1.580 53.566 52.037 -0.086 0.000 0.624 49 A CB -0.577 18.373 19.000 -0.083 0.000 0.822 49 A HN 0.390 nan 8.150 nan 0.000 0.444 50 I N 0.454 120.996 120.570 -0.047 0.000 2.163 50 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 50 I C 2.280 178.348 176.117 -0.081 0.000 1.085 50 I CA 2.112 63.375 61.300 -0.062 0.000 1.347 50 I CB -1.794 36.156 38.000 -0.083 0.000 1.044 50 I HN 0.455 nan 8.210 nan 0.000 0.408 51 N N 1.221 119.899 118.700 -0.036 0.000 2.069 51 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 51 N C 1.903 177.395 175.510 -0.030 0.000 1.031 51 N CA 1.318 54.355 53.050 -0.022 0.000 0.852 51 N CB -0.240 38.277 38.487 0.050 0.000 1.018 51 N HN 0.279 nan 8.380 nan 0.000 0.423 52 L N -0.044 121.166 121.223 -0.021 0.000 2.083 52 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 52 L C 2.531 179.410 176.870 0.014 0.000 1.083 52 L CA 0.901 55.738 54.840 -0.004 0.000 0.752 52 L CB -0.484 41.609 42.059 0.058 0.000 0.899 52 L HN 0.202 nan 8.230 nan 0.000 0.433 53 K N 0.577 120.984 120.400 0.011 0.000 2.026 53 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 53 K C 2.041 178.648 176.600 0.012 0.000 1.048 53 K CA 1.620 57.920 56.287 0.022 0.000 0.929 53 K CB -0.209 32.307 32.500 0.027 0.000 0.713 53 K HN 0.394 nan 8.250 nan 0.000 0.439 54 Q N -0.240 119.552 119.800 -0.014 0.000 2.096 54 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 54 Q C 2.046 178.039 176.000 -0.011 0.000 0.982 54 Q CA 1.512 57.306 55.803 -0.015 0.000 0.850 54 Q CB -0.139 28.566 28.738 -0.055 0.000 0.901 54 Q HN 0.076 nan 8.270 nan 0.000 0.422 55 R N 0.741 121.227 120.500 -0.023 0.000 2.339 55 R HA -0.043 4.297 4.340 -0.000 0.000 0.199 55 R C 0.007 176.295 176.300 -0.020 0.000 1.018 55 R CA 0.457 56.536 56.100 -0.034 0.000 1.036 55 R CB -0.002 30.258 30.300 -0.067 0.000 0.899 55 R HN 0.228 nan 8.270 nan 0.000 0.473 56 Q N -0.692 119.110 119.800 0.004 0.000 2.481 56 Q HA -0.271 4.069 4.340 -0.000 0.000 0.272 56 Q C -0.342 175.685 176.000 0.044 0.000 1.157 56 Q CA 1.216 57.033 55.803 0.023 0.000 0.935 56 Q CB -1.067 27.680 28.738 0.016 0.000 1.338 56 Q HN 0.371 nan 8.270 nan 0.000 0.494 57 K N -0.418 120.018 120.400 0.061 0.000 2.440 57 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 57 K C 0.253 177.033 176.600 0.300 0.000 1.025 57 K CA 0.694 57.073 56.287 0.153 0.000 1.135 57 K CB 0.674 33.156 32.500 -0.030 0.000 0.856 57 K HN 0.522 nan 8.250 nan 0.000 0.502 58 C N -1.973 117.426 119.300 0.165 0.000 3.216 58 C HA 0.478 4.938 4.460 -0.000 0.000 0.346 58 C C -1.855 173.174 174.990 0.064 0.000 1.384 58 C CA -1.377 57.719 59.018 0.130 0.000 1.208 58 C CB 1.469 29.306 27.740 0.162 0.000 1.483 58 C HN 0.307 nan 8.230 nan 0.000 0.453 59 R N 1.426 121.946 120.500 0.035 0.000 2.494 59 R HA 0.650 4.990 4.340 -0.000 0.000 0.305 59 R C -1.418 174.882 176.300 -0.000 0.000 0.959 59 R CA -0.655 55.453 56.100 0.013 0.000 0.864 59 R CB 1.348 31.647 30.300 -0.001 0.000 1.159 59 R HN 0.831 nan 8.270 nan 0.000 0.446 60 L N 5.827 127.049 121.223 -0.003 0.000 2.305 60 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 60 L C -0.189 176.659 176.870 -0.036 0.000 1.085 60 L CA -0.283 54.547 54.840 -0.017 0.000 0.813 60 L CB 1.241 43.297 42.059 -0.006 0.000 1.157 60 L HN 0.605 nan 8.230 nan 0.000 0.436 61 L N 6.458 127.649 121.223 -0.053 0.000 2.309 61 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 61 L C -1.924 174.885 176.870 -0.102 0.000 1.036 61 L CA -1.698 53.099 54.840 -0.071 0.000 0.806 61 L CB 1.928 43.944 42.059 -0.072 0.000 1.220 61 L HN 0.436 nan 8.230 nan 0.000 0.429 62 P HA 0.307 nan 4.420 nan 0.000 0.279 62 P C -2.620 174.513 177.300 -0.279 0.000 1.239 62 P CA -1.536 61.444 63.100 -0.200 0.000 0.789 62 P CB 0.374 31.966 31.700 -0.179 0.000 0.933 63 P HA -0.036 nan 4.420 nan 0.000 0.267 63 P C 1.033 178.010 177.300 -0.539 0.000 1.200 63 P CA 0.205 62.955 63.100 -0.583 0.000 0.772 63 P CB 0.356 31.367 31.700 -1.148 0.000 0.855 64 E N 2.756 122.784 120.200 -0.287 0.000 2.171 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 64 E C 1.450 178.013 176.600 -0.063 0.000 0.997 64 E CA 1.472 57.800 56.400 -0.120 0.000 0.810 64 E CB -1.033 28.666 29.700 -0.001 0.000 0.738 64 E HN 0.675 nan 8.360 nan 0.000 0.467 65 W N 0.110 121.426 121.300 0.027 0.000 2.584 65 W HA 0.218 4.878 4.660 -0.000 0.000 0.264 65 W C 0.829 177.370 176.519 0.038 0.000 1.264 65 W CA -0.272 57.092 57.345 0.031 0.000 1.306 65 W CB -0.684 28.799 29.460 0.038 0.000 1.110 65 W HN 0.004 nan 8.180 nan 0.000 0.606 66 M N 3.340 122.680 119.600 -0.433 0.000 3.593 66 M HA 0.053 4.533 4.480 -0.000 0.000 0.204 66 M C -1.373 174.874 176.300 -0.089 0.000 1.569 66 M CA 0.854 55.977 55.300 -0.296 0.000 1.694 66 M CB -0.700 31.510 32.600 -0.650 0.000 1.149 66 M HN -0.148 nan 8.290 nan 0.000 0.552 67 D N 0.581 121.006 120.400 0.043 0.000 2.787 67 D HA 0.220 4.860 4.640 -0.000 0.000 0.246 67 D C 1.067 177.407 176.300 0.066 0.000 1.150 67 D CA -0.687 53.333 54.000 0.033 0.000 0.864 67 D CB 1.642 42.459 40.800 0.029 0.000 1.481 67 D HN 0.186 nan 8.370 nan 0.000 0.509 68 V N 1.913 121.855 119.914 0.046 0.000 2.380 68 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 68 V C 1.768 177.893 176.094 0.051 0.000 1.063 68 V CA 2.174 64.504 62.300 0.051 0.000 1.055 68 V CB -0.755 31.089 31.823 0.035 0.000 0.657 68 V HN 0.759 nan 8.190 nan 0.000 0.455 69 E N 0.647 120.872 120.200 0.042 0.000 2.047 69 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 69 E C 2.281 178.910 176.600 0.048 0.000 0.987 69 E CA 1.409 57.831 56.400 0.038 0.000 0.799 69 E CB -0.088 29.628 29.700 0.027 0.000 0.752 69 E HN 0.720 nan 8.360 nan 0.000 0.449 70 K N 0.299 120.737 120.400 0.063 0.000 2.025 70 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 70 K C 2.306 178.961 176.600 0.091 0.000 1.049 70 K CA 1.103 57.437 56.287 0.078 0.000 0.933 70 K CB -0.133 32.432 32.500 0.108 0.000 0.714 70 K HN 0.165 nan 8.250 nan 0.000 0.438 71 L N 1.117 122.411 121.223 0.118 0.000 2.083 71 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 71 L C 2.560 179.480 176.870 0.082 0.000 1.083 71 L CA 1.220 56.133 54.840 0.122 0.000 0.752 71 L CB -0.301 41.854 42.059 0.159 0.000 0.899 71 L HN 0.309 nan 8.230 nan 0.000 0.433 72 E N 0.359 120.600 120.200 0.069 0.000 2.153 72 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 72 E C 2.072 178.699 176.600 0.046 0.000 0.988 72 E CA 1.070 57.502 56.400 0.053 0.000 0.811 72 E CB 0.216 29.942 29.700 0.043 0.000 0.746 72 E HN 0.410 nan 8.360 nan 0.000 0.466 73 K N -0.330 120.097 120.400 0.045 0.000 2.116 73 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 73 K C 2.180 178.814 176.600 0.057 0.000 1.052 73 K CA 1.036 57.345 56.287 0.036 0.000 0.952 73 K CB -0.016 32.494 32.500 0.016 0.000 0.729 73 K HN 0.209 nan 8.250 nan 0.000 0.446 74 M N 0.417 120.054 119.600 0.060 0.000 2.132 74 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 74 M C 2.421 178.756 176.300 0.057 0.000 1.065 74 M CA 1.427 56.769 55.300 0.070 0.000 1.122 74 M CB -0.238 32.377 32.600 0.026 0.000 1.365 74 M HN 0.084 nan 8.290 nan 0.000 0.411 75 R N 0.651 121.176 120.500 0.043 0.000 2.091 75 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 75 R C 1.303 177.619 176.300 0.027 0.000 1.136 75 R CA 1.990 58.108 56.100 0.029 0.000 0.959 75 R CB -0.214 30.111 30.300 0.042 0.000 0.856 75 R HN 0.306 nan 8.270 nan 0.000 0.437 76 D N -0.877 119.550 120.400 0.046 0.000 2.178 76 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 76 D C 1.710 178.054 176.300 0.072 0.000 0.974 76 D CA 1.034 55.060 54.000 0.044 0.000 0.841 76 D CB -0.393 40.432 40.800 0.042 0.000 0.953 76 D HN 0.485 nan 8.370 nan 0.000 0.478 77 H N 0.339 119.392 119.070 -0.028 0.000 2.326 77 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 77 H C 1.844 177.141 175.328 -0.052 0.000 1.081 77 H CA 1.380 57.407 56.048 -0.036 0.000 1.334 77 H CB 0.470 30.211 29.762 -0.035 0.000 1.385 77 H HN -0.042 nan 8.280 nan 0.000 0.504 78 E N 0.765 120.880 120.200 -0.142 0.000 2.110 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 78 E C 2.422 178.914 176.600 -0.180 0.000 0.988 78 E CA 1.066 57.332 56.400 -0.222 0.000 0.804 78 E CB -0.003 29.613 29.700 -0.140 0.000 0.745 78 E HN 0.395 nan 8.360 nan 0.000 0.458 79 R N -0.250 120.189 120.500 -0.102 0.000 2.115 79 R HA 0.024 4.363 4.340 -0.000 0.000 0.226 79 R C 2.193 178.442 176.300 -0.085 0.000 1.100 79 R CA 1.297 57.346 56.100 -0.086 0.000 0.980 79 R CB -0.015 30.259 30.300 -0.043 0.000 0.875 79 R HN 0.070 nan 8.270 nan 0.000 0.445 80 K N 0.235 120.597 120.400 -0.064 0.000 2.217 80 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 80 K C 0.273 176.826 176.600 -0.079 0.000 1.051 80 K CA 0.651 56.912 56.287 -0.043 0.000 0.952 80 K CB 0.189 32.699 32.500 0.017 0.000 0.736 80 K HN 0.055 nan 8.250 nan 0.000 0.453 81 E N 1.077 121.188 120.200 -0.149 0.000 2.283 81 E HA 0.020 4.370 4.350 -0.000 0.000 0.278 81 E C 0.298 176.781 176.600 -0.195 0.000 1.027 81 E CA 0.104 56.397 56.400 -0.178 0.000 0.843 81 E CB 1.555 31.083 29.700 -0.287 0.000 1.062 81 E HN 0.057 nan 8.360 nan 0.000 0.401 82 E N 0.480 120.584 120.200 -0.159 0.000 2.216 82 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 82 E C 0.723 177.175 176.600 -0.247 0.000 0.988 82 E CA 0.699 56.995 56.400 -0.173 0.000 0.834 82 E CB 0.131 29.766 29.700 -0.109 0.000 0.772 82 E HN 0.595 nan 8.360 nan 0.000 0.479 83 T N -2.306 112.116 114.554 -0.220 0.000 2.923 83 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 83 T C 0.009 174.517 174.700 -0.319 0.000 0.995 83 T CA -0.850 61.115 62.100 -0.225 0.000 0.985 83 T CB 0.529 69.362 68.868 -0.059 0.000 1.114 83 T HN -0.171 nan 8.240 nan 0.000 0.548 84 F N 1.890 121.775 119.950 -0.110 0.000 2.456 84 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 84 F C 1.684 177.397 175.800 -0.144 0.000 1.095 84 F CA -0.513 57.408 58.000 -0.132 0.000 1.216 84 F CB 0.708 39.639 39.000 -0.115 0.000 1.125 84 F HN 0.801 nan 8.300 nan 0.000 0.549 85 T N 1.350 115.880 114.554 -0.040 0.000 2.918 85 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 85 T C -2.718 171.960 174.700 -0.036 0.000 1.001 85 T CA -2.515 59.529 62.100 -0.093 0.000 1.041 85 T CB 1.280 69.985 68.868 -0.273 0.000 1.028 85 T HN 0.171 nan 8.240 nan 0.000 0.511 86 P HA 0.225 nan 4.420 nan 0.000 0.267 86 P C -0.622 176.617 177.300 -0.102 0.000 1.209 86 P CA -0.304 62.771 63.100 -0.042 0.000 0.763 86 P CB 0.247 31.941 31.700 -0.011 0.000 0.816 87 M N 7.137 126.638 119.600 -0.165 0.000 2.274 87 M HA 0.274 4.754 4.480 -0.000 0.000 0.344 87 M C -1.461 174.651 176.300 -0.312 0.000 1.161 87 M CA -2.296 52.823 55.300 -0.302 0.000 1.126 87 M CB 0.345 32.725 32.600 -0.367 0.000 1.522 87 M HN 0.217 nan 8.290 nan 0.000 0.461 88 P HA -0.103 nan 4.420 nan 0.000 0.216 88 P C -0.498 176.439 177.300 -0.606 0.000 1.154 88 P CA 0.978 63.701 63.100 -0.627 0.000 0.865 88 P CB 0.190 31.186 31.700 -1.173 0.000 0.789 89 S N -2.957 112.406 115.700 -0.562 0.000 2.588 89 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 89 S C -2.454 172.098 174.600 -0.080 0.000 1.130 89 S CA -1.662 56.414 58.200 -0.205 0.000 0.855 89 S CB 1.363 64.522 63.200 -0.067 0.000 1.116 89 S HN -0.190 nan 8.310 nan 0.000 0.472 90 P HA 0.141 nan 4.420 nan 0.000 0.245 90 P C -0.525 176.512 177.300 -0.439 0.000 1.212 90 P CA 0.591 63.565 63.100 -0.211 0.000 0.774 90 P CB -0.294 31.263 31.700 -0.237 0.000 0.999 91 Y N -1.119 119.234 120.300 0.089 0.000 2.614 91 Y HA 0.162 4.712 4.550 -0.000 0.000 0.296 91 Y C 1.637 177.575 175.900 0.064 0.000 0.942 91 Y CA -1.047 57.090 58.100 0.061 0.000 1.111 91 Y CB -0.392 38.109 38.460 0.069 0.000 1.182 91 Y HN -0.146 nan 8.280 nan 0.000 0.624 92 Y N -1.611 118.706 120.300 0.028 0.000 2.224 92 Y HA -0.257 4.293 4.550 -0.000 0.000 0.289 92 Y C 2.087 178.069 175.900 0.137 0.000 1.146 92 Y CA 1.639 59.714 58.100 -0.042 0.000 1.182 92 Y CB -0.274 37.999 38.460 -0.313 0.000 0.983 92 Y HN 0.328 nan 8.280 nan 0.000 0.524 93 M N 1.303 120.431 119.600 -0.787 0.000 2.156 93 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 93 M C 1.553 177.745 176.300 -0.180 0.000 1.067 93 M CA 1.814 56.784 55.300 -0.551 0.000 1.131 93 M CB -0.310 31.877 32.600 -0.689 0.000 1.368 93 M HN 0.296 nan 8.290 nan 0.000 0.416 94 E N -0.307 119.856 120.200 -0.061 0.000 2.072 94 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 94 E C 1.816 178.465 176.600 0.082 0.000 0.982 94 E CA 1.192 57.609 56.400 0.029 0.000 0.803 94 E CB -0.412 29.348 29.700 0.100 0.000 0.755 94 E HN 0.326 nan 8.360 nan 0.000 0.453 95 L N 0.458 121.783 121.223 0.170 0.000 2.141 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 95 L C 2.087 179.068 176.870 0.185 0.000 1.094 95 L CA 1.642 56.611 54.840 0.215 0.000 0.763 95 L CB -0.644 41.647 42.059 0.386 0.000 0.908 95 L HN 0.152 nan 8.230 nan 0.000 0.437 96 T N -1.206 113.471 114.554 0.205 0.000 2.770 96 T HA -0.149 4.200 4.350 -0.000 0.000 0.263 96 T C 1.957 176.689 174.700 0.053 0.000 1.039 96 T CA 0.886 63.078 62.100 0.153 0.000 1.142 96 T CB -0.052 68.930 68.868 0.191 0.000 0.868 96 T HN 0.145 nan 8.240 nan 0.000 0.435 97 K N 1.358 121.766 120.400 0.014 0.000 1.991 97 K HA -0.062 4.258 4.320 -0.000 0.000 0.212 97 K C 2.277 178.864 176.600 -0.022 0.000 1.049 97 K CA 1.439 57.707 56.287 -0.031 0.000 0.932 97 K CB -0.688 31.775 32.500 -0.062 0.000 0.717 97 K HN 0.333 nan 8.250 nan 0.000 0.441 98 L N 0.846 122.089 121.223 0.033 0.000 2.046 98 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 98 L C 2.634 179.561 176.870 0.096 0.000 1.077 98 L CA 0.920 55.821 54.840 0.101 0.000 0.747 98 L CB -0.352 41.792 42.059 0.142 0.000 0.896 98 L HN 0.176 nan 8.230 nan 0.000 0.432 99 L N -0.644 120.616 121.223 0.061 0.000 2.056 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 99 L C 2.444 179.315 176.870 0.002 0.000 1.078 99 L CA 1.044 55.907 54.840 0.039 0.000 0.749 99 L CB -0.370 41.694 42.059 0.008 0.000 0.901 99 L HN 0.279 nan 8.230 nan 0.000 0.433 100 L N -0.605 120.606 121.223 -0.019 0.000 2.217 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 100 L C 1.911 178.728 176.870 -0.089 0.000 1.107 100 L CA 1.226 56.042 54.840 -0.039 0.000 0.783 100 L CB -0.545 41.499 42.059 -0.026 0.000 0.919 100 L HN 0.396 nan 8.230 nan 0.000 0.442 101 N N -1.410 117.187 118.700 -0.171 0.000 2.376 101 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 101 N C 1.199 176.419 175.510 -0.482 0.000 1.024 101 N CA 0.461 53.299 53.050 -0.354 0.000 0.893 101 N CB 0.278 38.453 38.487 -0.519 0.000 0.980 101 N HN 0.377 nan 8.380 nan 0.000 0.439 102 H N -1.357 117.715 119.070 0.002 0.000 2.893 102 H HA 0.424 4.980 4.556 -0.000 0.000 0.270 102 H C -0.041 175.287 175.328 0.000 0.000 1.095 102 H CA 0.144 56.194 56.048 0.004 0.000 1.186 102 H CB 1.212 30.979 29.762 0.009 0.000 1.562 102 H HN 0.099 nan 8.280 nan 0.000 0.536 103 A N 0.799 123.658 122.820 0.065 0.000 2.816 103 A HA 0.162 4.482 4.320 -0.000 0.000 0.208 103 A C 1.439 179.026 177.584 0.005 0.000 0.896 103 A CA 0.226 52.286 52.037 0.037 0.000 1.183 103 A CB -0.314 18.708 19.000 0.036 0.000 1.249 103 A HN 0.174 nan 8.150 nan 0.000 0.484 104 S N 0.643 116.340 115.700 -0.005 0.000 2.442 104 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 104 S C 1.421 176.016 174.600 -0.009 0.000 1.007 104 S CA 1.385 59.577 58.200 -0.013 0.000 0.965 104 S CB -0.405 62.784 63.200 -0.019 0.000 0.773 104 S HN 0.688 nan 8.310 nan 0.000 0.504 105 D N 1.588 121.987 120.400 -0.002 0.000 2.348 105 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 105 D C 1.076 177.373 176.300 -0.005 0.000 0.970 105 D CA 0.786 54.785 54.000 -0.001 0.000 0.889 105 D CB -0.899 39.904 40.800 0.005 0.000 0.912 105 D HN 0.645 nan 8.370 nan 0.000 0.524 106 N N -0.716 117.979 118.700 -0.008 0.000 2.205 106 N HA 0.224 4.963 4.740 -0.000 0.000 0.201 106 N C -0.182 175.312 175.510 -0.028 0.000 1.128 106 N CA -0.198 52.843 53.050 -0.015 0.000 0.867 106 N CB 1.125 39.604 38.487 -0.013 0.000 0.996 106 N HN 0.114 nan 8.380 nan 0.000 0.503 107 I N 2.800 123.354 120.570 -0.027 0.000 2.382 107 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 107 I C -2.303 173.799 176.117 -0.026 0.000 1.002 107 I CA -2.171 59.107 61.300 -0.037 0.000 1.135 107 I CB 1.737 39.712 38.000 -0.042 0.000 1.288 107 I HN -0.229 nan 8.210 nan 0.000 0.448 108 P HA 0.078 nan 4.420 nan 0.000 0.271 108 P C -0.599 176.694 177.300 -0.011 0.000 1.216 108 P CA -0.184 62.906 63.100 -0.017 0.000 0.776 108 P CB 0.651 32.340 31.700 -0.018 0.000 0.881 109 K N 0.946 121.344 120.400 -0.004 0.000 3.077 109 K HA -0.221 4.099 4.320 -0.000 0.000 0.264 109 K C 1.180 177.784 176.600 0.006 0.000 1.008 109 K CA 0.423 56.712 56.287 0.003 0.000 0.740 109 K CB -1.956 30.549 32.500 0.007 0.000 1.273 109 K HN 0.579 nan 8.250 nan 0.000 0.477 110 A N 0.798 123.618 122.820 0.001 0.000 1.940 110 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 110 A C 1.794 179.383 177.584 0.009 0.000 1.176 110 A CA 1.906 53.943 52.037 0.001 0.000 0.631 110 A CB -0.077 18.919 19.000 -0.007 0.000 0.814 110 A HN 0.482 nan 8.150 nan 0.000 0.446 111 D N -0.270 120.134 120.400 0.008 0.000 2.104 111 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 111 D C 1.867 178.180 176.300 0.021 0.000 0.994 111 D CA 1.671 55.678 54.000 0.011 0.000 0.830 111 D CB -0.324 40.481 40.800 0.009 0.000 0.959 111 D HN 0.672 nan 8.370 nan 0.000 0.452 112 E N 0.432 120.646 120.200 0.024 0.000 2.072 112 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 112 E C 2.445 179.074 176.600 0.049 0.000 0.982 112 E CA 0.246 56.666 56.400 0.033 0.000 0.803 112 E CB 0.030 29.748 29.700 0.030 0.000 0.755 112 E HN 0.280 nan 8.360 nan 0.000 0.453 113 I N 1.041 121.641 120.570 0.049 0.000 2.264 113 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 113 I C 2.702 178.872 176.117 0.088 0.000 1.111 113 I CA 1.104 62.449 61.300 0.074 0.000 1.382 113 I CB -0.268 37.767 38.000 0.059 0.000 1.060 113 I HN 0.053 nan 8.210 nan 0.000 0.418 114 R N 0.587 121.124 120.500 0.061 0.000 2.092 114 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 114 R C 2.162 178.500 176.300 0.064 0.000 1.119 114 R CA 1.855 57.988 56.100 0.055 0.000 0.970 114 R CB -0.194 30.121 30.300 0.025 0.000 0.864 114 R HN 0.204 nan 8.270 nan 0.000 0.440 115 T N 1.130 115.720 114.554 0.060 0.000 2.812 115 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 115 T C 1.732 176.483 174.700 0.085 0.000 1.042 115 T CA 1.137 63.275 62.100 0.063 0.000 1.140 115 T CB -0.042 68.855 68.868 0.049 0.000 0.870 115 T HN 0.146 nan 8.240 nan 0.000 0.445 116 L N 0.721 121.999 121.223 0.092 0.000 2.046 116 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 116 L C 2.602 179.558 176.870 0.144 0.000 1.077 116 L CA 0.889 55.792 54.840 0.105 0.000 0.747 116 L CB -0.601 41.520 42.059 0.103 0.000 0.896 116 L HN 0.134 nan 8.230 nan 0.000 0.432 117 V N -0.164 119.856 119.914 0.177 0.000 2.548 117 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 117 V C 2.487 178.741 176.094 0.266 0.000 1.055 117 V CA 1.614 64.068 62.300 0.257 0.000 1.065 117 V CB -0.473 31.521 31.823 0.285 0.000 0.681 117 V HN 0.414 nan 8.190 nan 0.000 0.462 118 K N -0.051 120.457 120.400 0.180 0.000 2.148 118 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 118 K C 1.723 178.459 176.600 0.228 0.000 1.050 118 K CA 1.633 58.024 56.287 0.173 0.000 0.942 118 K CB -0.095 32.463 32.500 0.095 0.000 0.724 118 K HN 0.413 nan 8.250 nan 0.000 0.446 119 D N 0.454 120.958 120.400 0.173 0.000 2.097 119 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 119 D C 1.863 178.254 176.300 0.153 0.000 0.984 119 D CA 1.231 55.314 54.000 0.139 0.000 0.826 119 D CB -0.024 40.832 40.800 0.094 0.000 0.973 119 D HN 0.212 nan 8.370 nan 0.000 0.460 120 M N -0.454 119.249 119.600 0.172 0.000 2.108 120 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 120 M C 2.219 178.656 176.300 0.229 0.000 1.066 120 M CA 1.222 56.608 55.300 0.143 0.000 1.107 120 M CB -0.208 32.449 32.600 0.095 0.000 1.356 120 M HN 0.275 nan 8.290 nan 0.000 0.406 121 W N 1.880 123.287 121.300 0.179 0.000 2.358 121 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 121 W C 1.388 177.969 176.519 0.103 0.000 1.208 121 W CA 1.679 59.134 57.345 0.183 0.000 1.274 121 W CB -0.495 29.054 29.460 0.148 0.000 1.138 121 W HN 0.266 nan 8.180 nan 0.000 0.515 122 D N -0.164 120.376 120.400 0.233 0.000 2.097 122 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 122 D C 2.203 178.481 176.300 -0.036 0.000 0.989 122 D CA 2.717 56.766 54.000 0.082 0.000 0.827 122 D CB -0.955 39.926 40.800 0.135 0.000 0.966 122 D HN 0.174 nan 8.370 nan 0.000 0.456 123 T N 0.560 115.108 114.554 -0.009 0.000 2.833 123 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 123 T C 1.811 176.451 174.700 -0.100 0.000 1.054 123 T CA 0.932 62.999 62.100 -0.055 0.000 1.135 123 T CB 0.115 68.956 68.868 -0.044 0.000 0.869 123 T HN 0.080 nan 8.240 nan 0.000 0.466 124 R N 0.273 120.725 120.500 -0.080 0.000 2.119 124 R HA 0.111 4.451 4.340 -0.000 0.000 0.222 124 R C 2.349 178.630 176.300 -0.032 0.000 1.088 124 R CA 0.906 57.000 56.100 -0.009 0.000 0.984 124 R CB -0.317 30.041 30.300 0.097 0.000 0.884 124 R HN 0.412 nan 8.270 nan 0.000 0.447 125 I N 1.151 121.556 120.570 -0.275 0.000 2.353 125 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 125 I C 2.524 178.543 176.117 -0.162 0.000 1.119 125 I CA 1.019 62.127 61.300 -0.319 0.000 1.417 125 I CB -1.252 36.429 38.000 -0.532 0.000 1.078 125 I HN 0.071 nan 8.210 nan 0.000 0.421 126 A N 0.910 123.646 122.820 -0.140 0.000 1.898 126 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 126 A C 2.447 179.971 177.584 -0.099 0.000 1.181 126 A CA 1.765 53.740 52.037 -0.103 0.000 0.620 126 A CB -0.544 18.405 19.000 -0.086 0.000 0.819 126 A HN 0.379 nan 8.150 nan 0.000 0.442 127 K N -0.732 119.589 120.400 -0.132 0.000 2.147 127 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 127 K C 1.800 178.349 176.600 -0.085 0.000 1.049 127 K CA 1.324 57.484 56.287 -0.211 0.000 0.936 127 K CB -0.234 31.983 32.500 -0.472 0.000 0.722 127 K HN 0.326 nan 8.250 nan 0.000 0.446 128 L N 1.514 122.802 121.223 0.108 0.000 2.141 128 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 128 L C 2.257 179.153 176.870 0.043 0.000 1.094 128 L CA 1.518 56.493 54.840 0.225 0.000 0.763 128 L CB -0.484 41.643 42.059 0.114 0.000 0.908 128 L HN 0.110 nan 8.230 nan 0.000 0.437 129 R N -1.469 119.016 120.500 -0.025 0.000 2.066 129 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 129 R C 2.109 178.398 176.300 -0.018 0.000 1.131 129 R CA 1.642 57.712 56.100 -0.051 0.000 0.955 129 R CB -0.250 30.001 30.300 -0.081 0.000 0.851 129 R HN 0.295 nan 8.270 nan 0.000 0.432 130 V N -0.112 119.786 119.914 -0.028 0.000 2.515 130 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 130 V C 2.226 178.324 176.094 0.008 0.000 1.058 130 V CA 1.981 64.268 62.300 -0.021 0.000 1.064 130 V CB -0.308 31.483 31.823 -0.053 0.000 0.675 130 V HN 0.405 nan 8.190 nan 0.000 0.461 131 S N 0.056 115.768 115.700 0.021 0.000 2.368 131 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 131 S C 2.148 176.815 174.600 0.111 0.000 1.029 131 S CA 1.428 59.670 58.200 0.071 0.000 0.988 131 S CB -0.259 63.025 63.200 0.139 0.000 0.838 131 S HN 0.593 nan 8.310 nan 0.000 0.462 132 A N 0.943 123.812 122.820 0.081 0.000 1.969 132 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 132 A C 1.919 179.594 177.584 0.153 0.000 1.169 132 A CA 1.933 54.023 52.037 0.088 0.000 0.635 132 A CB -0.956 18.066 19.000 0.038 0.000 0.810 132 A HN 0.615 nan 8.150 nan 0.000 0.445 133 D N -0.585 119.878 120.400 0.106 0.000 2.117 133 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 133 D C 2.215 178.578 176.300 0.105 0.000 0.987 133 D CA 1.605 55.664 54.000 0.098 0.000 0.829 133 D CB -0.117 40.717 40.800 0.057 0.000 0.961 133 D HN 0.340 nan 8.370 nan 0.000 0.460 134 S N -1.425 114.337 115.700 0.102 0.000 2.368 134 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 134 S C 1.973 176.639 174.600 0.110 0.000 1.029 134 S CA 0.811 59.061 58.200 0.083 0.000 0.988 134 S CB -0.714 62.526 63.200 0.066 0.000 0.838 134 S HN 0.386 nan 8.310 nan 0.000 0.462 135 F N 1.647 121.607 119.950 0.016 0.000 2.102 135 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 135 F C 2.107 177.921 175.800 0.023 0.000 1.105 135 F CA 1.627 59.636 58.000 0.015 0.000 1.239 135 F CB -0.375 38.632 39.000 0.011 0.000 0.991 135 F HN 0.065 nan 8.300 nan 0.000 0.474 136 V N 0.576 120.693 119.914 0.338 0.000 2.307 136 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 136 V C 2.439 178.581 176.094 0.081 0.000 1.045 136 V CA 2.108 64.543 62.300 0.224 0.000 1.024 136 V CB -0.633 31.314 31.823 0.207 0.000 0.651 136 V HN 0.236 nan 8.190 nan 0.000 0.449 137 R N 0.625 121.164 120.500 0.065 0.000 2.120 137 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 137 R C 2.025 178.320 176.300 -0.008 0.000 1.123 137 R CA 1.550 57.668 56.100 0.029 0.000 0.975 137 R CB -0.382 29.936 30.300 0.031 0.000 0.866 137 R HN 0.617 nan 8.270 nan 0.000 0.446 138 Q N 0.177 119.951 119.800 -0.044 0.000 2.360 138 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 138 Q C -0.502 175.423 176.000 -0.125 0.000 0.915 138 Q CA -0.009 55.746 55.803 -0.081 0.000 0.943 138 Q CB 0.514 29.193 28.738 -0.099 0.000 1.064 138 Q HN 0.368 nan 8.270 nan 0.000 0.511 139 Q N 1.199 120.928 119.800 -0.118 0.000 2.439 139 Q HA -0.200 4.140 4.340 -0.000 0.000 0.325 139 Q C -0.989 174.874 176.000 -0.228 0.000 1.372 139 Q CA 0.625 56.359 55.803 -0.115 0.000 0.909 139 Q CB -1.334 27.378 28.738 -0.043 0.000 1.167 139 Q HN 0.504 nan 8.270 nan 0.000 0.418 140 E N -0.674 119.195 120.200 -0.553 0.000 2.374 140 E HA 0.365 4.715 4.350 -0.000 0.000 0.260 140 E C 0.712 177.009 176.600 -0.505 0.000 1.101 140 E CA 0.418 56.392 56.400 -0.709 0.000 0.907 140 E CB 0.770 29.713 29.700 -1.262 0.000 1.014 140 E HN 0.415 nan 8.360 nan 0.000 0.427 141 A N 1.827 124.562 122.820 -0.142 0.000 2.469 141 A HA 0.084 4.404 4.320 -0.000 0.000 0.245 141 A C -0.030 177.719 177.584 0.275 0.000 1.221 141 A CA 0.259 52.369 52.037 0.121 0.000 0.946 141 A CB 0.114 19.173 19.000 0.098 0.000 1.049 141 A HN 0.650 nan 8.150 nan 0.000 0.529 142 H N -1.114 118.063 119.070 0.177 0.000 2.996 142 H HA 0.732 5.288 4.556 -0.000 0.000 0.368 142 H C -1.109 174.401 175.328 0.303 0.000 1.185 142 H CA -0.139 56.032 56.048 0.204 0.000 1.160 142 H CB 1.650 31.465 29.762 0.088 0.000 1.820 142 H HN 0.348 nan 8.280 nan 0.000 0.547 143 A N 3.883 126.192 122.820 -0.852 0.000 2.566 143 A HA 0.500 4.820 4.320 -0.000 0.000 0.297 143 A C -1.429 175.828 177.584 -0.545 0.000 1.059 143 A CA -0.911 50.805 52.037 -0.536 0.000 0.691 143 A CB 1.550 20.538 19.000 -0.020 0.000 1.282 143 A HN 0.703 nan 8.150 nan 0.000 0.401 144 K N 1.117 121.356 120.400 -0.269 0.000 2.110 144 K HA 0.770 5.090 4.320 -0.000 0.000 0.263 144 K C -0.828 175.732 176.600 -0.067 0.000 0.975 144 K CA -0.620 55.621 56.287 -0.076 0.000 0.895 144 K CB 0.655 33.176 32.500 0.035 0.000 1.060 144 K HN 0.903 nan 8.250 nan 0.000 0.448 145 L N 1.004 122.187 121.223 -0.067 0.000 2.508 145 L HA 0.355 4.695 4.340 -0.000 0.000 0.276 145 L C -0.401 176.407 176.870 -0.102 0.000 1.456 145 L CA -0.710 54.070 54.840 -0.100 0.000 0.693 145 L CB 0.953 42.908 42.059 -0.174 0.000 0.965 145 L HN 0.461 nan 8.230 nan 0.000 0.517 146 D N 0.606 120.974 120.400 -0.054 0.000 2.182 146 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 146 D C 1.194 177.453 176.300 -0.070 0.000 0.986 146 D CA 1.742 55.712 54.000 -0.049 0.000 0.847 146 D CB -0.005 40.784 40.800 -0.019 0.000 0.942 146 D HN 0.718 nan 8.370 nan 0.000 0.467 147 N N -0.437 118.219 118.700 -0.072 0.000 2.463 147 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 147 N C 0.259 175.675 175.510 -0.155 0.000 1.078 147 N CA -0.244 52.761 53.050 -0.076 0.000 0.902 147 N CB 0.451 38.940 38.487 0.004 0.000 0.970 147 N HN 0.092 nan 8.380 nan 0.000 0.451 148 L N 0.702 121.765 121.223 -0.267 0.000 2.439 148 L HA 0.097 4.437 4.340 -0.000 0.000 0.269 148 L C 0.830 177.579 176.870 -0.202 0.000 1.179 148 L CA 0.137 54.764 54.840 -0.355 0.000 0.828 148 L CB 1.013 42.787 42.059 -0.474 0.000 1.106 148 L HN -0.003 nan 8.230 nan 0.000 0.467 149 T N 1.706 116.175 114.554 -0.141 0.000 2.918 149 T HA 0.181 4.531 4.350 -0.000 0.000 0.283 149 T C 1.027 175.663 174.700 -0.108 0.000 1.001 149 T CA -0.568 61.473 62.100 -0.098 0.000 1.041 149 T CB 0.931 69.831 68.868 0.053 0.000 1.028 149 T HN 0.491 nan 8.240 nan 0.000 0.511 150 L N 2.736 123.872 121.223 -0.145 0.000 2.083 150 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 150 L C 2.313 179.191 176.870 0.012 0.000 1.083 150 L CA 1.681 56.480 54.840 -0.069 0.000 0.752 150 L CB -0.362 41.665 42.059 -0.053 0.000 0.899 150 L HN 0.746 nan 8.230 nan 0.000 0.433 151 M N 0.345 119.975 119.600 0.050 0.000 2.159 151 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 151 M C 1.888 178.314 176.300 0.211 0.000 1.063 151 M CA 1.791 57.179 55.300 0.147 0.000 1.110 151 M CB -0.344 32.349 32.600 0.155 0.000 1.374 151 M HN 0.207 nan 8.290 nan 0.000 0.411 152 E N -0.452 119.827 120.200 0.133 0.000 2.046 152 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 152 E C 2.078 178.631 176.600 -0.078 0.000 0.982 152 E CA 1.602 57.981 56.400 -0.036 0.000 0.800 152 E CB -0.292 29.311 29.700 -0.163 0.000 0.756 152 E HN 0.518 nan 8.360 nan 0.000 0.449 153 I N 1.778 122.296 120.570 -0.088 0.000 2.208 153 I HA -0.300 3.869 4.170 -0.000 0.000 0.245 153 I C 2.489 178.584 176.117 -0.038 0.000 1.097 153 I CA 1.014 62.257 61.300 -0.096 0.000 1.363 153 I CB -0.340 37.600 38.000 -0.100 0.000 1.051 153 I HN 0.186 nan 8.210 nan 0.000 0.413 154 N N 0.083 118.786 118.700 0.006 0.000 2.270 154 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 154 N C 1.692 177.234 175.510 0.053 0.000 1.016 154 N CA 1.523 54.592 53.050 0.032 0.000 0.870 154 N CB 0.179 38.698 38.487 0.053 0.000 0.979 154 N HN 0.289 nan 8.380 nan 0.000 0.431 155 T N -0.600 114.003 114.554 0.082 0.000 2.821 155 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 155 T C 1.581 176.317 174.700 0.060 0.000 1.046 155 T CA 1.601 63.768 62.100 0.111 0.000 1.139 155 T CB -0.036 68.975 68.868 0.239 0.000 0.871 155 T HN 0.389 nan 8.240 nan 0.000 0.454 156 S N -0.407 115.299 115.700 0.011 0.000 2.780 156 S HA 0.362 4.832 4.470 -0.000 0.000 0.248 156 S C 1.863 176.481 174.600 0.029 0.000 1.036 156 S CA 0.045 58.246 58.200 0.001 0.000 1.061 156 S CB 0.391 63.542 63.200 -0.081 0.000 1.037 156 S HN 0.395 nan 8.310 nan 0.000 0.584 157 G N 2.038 110.841 108.800 0.006 0.000 2.464 157 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 157 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 157 G C 1.182 176.087 174.900 0.008 0.000 1.138 157 G CA 1.170 46.261 45.100 -0.015 0.000 0.793 157 G HN 0.511 nan 8.290 nan 0.000 0.539 158 T N 0.448 115.024 114.554 0.037 0.000 2.951 158 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 158 T C 1.802 176.523 174.700 0.034 0.000 1.073 158 T CA 0.560 62.672 62.100 0.021 0.000 1.134 158 T CB -0.170 68.716 68.868 0.030 0.000 0.884 158 T HN 0.302 nan 8.240 nan 0.000 0.479 159 F N 1.431 121.351 119.950 -0.049 0.000 2.128 159 F HA 0.041 4.568 4.527 -0.000 0.000 0.295 159 F C 1.936 177.697 175.800 -0.066 0.000 1.100 159 F CA 0.663 58.637 58.000 -0.044 0.000 1.260 159 F CB -0.262 38.722 39.000 -0.027 0.000 1.009 159 F HN 0.012 nan 8.300 nan 0.000 0.476 160 L N 0.643 122.002 121.223 0.227 0.000 2.046 160 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 160 L C 2.603 179.424 176.870 -0.083 0.000 1.077 160 L CA 2.620 57.506 54.840 0.077 0.000 0.747 160 L CB -1.380 40.676 42.059 -0.006 0.000 0.896 160 L HN 0.432 nan 8.230 nan 0.000 0.432 161 T N -4.364 110.131 114.554 -0.099 0.000 2.904 161 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 161 T C 1.842 176.430 174.700 -0.185 0.000 1.059 161 T CA 0.839 62.863 62.100 -0.127 0.000 1.137 161 T CB -0.358 68.449 68.868 -0.102 0.000 0.879 161 T HN 0.325 nan 8.240 nan 0.000 0.467 162 Q N 1.137 120.788 119.800 -0.248 0.000 2.119 162 Q HA 0.179 4.519 4.340 -0.000 0.000 0.201 162 Q C 2.744 178.375 176.000 -0.614 0.000 0.972 162 Q CA 1.691 57.244 55.803 -0.417 0.000 0.847 162 Q CB -0.853 27.658 28.738 -0.377 0.000 0.903 162 Q HN 0.730 nan 8.270 nan 0.000 0.433 163 A N 0.661 123.223 122.820 -0.430 0.000 1.898 163 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 163 A C 2.231 179.741 177.584 -0.124 0.000 1.181 163 A CA 0.926 52.792 52.037 -0.284 0.000 0.620 163 A CB -0.638 18.232 19.000 -0.217 0.000 0.819 163 A HN 0.312 nan 8.150 nan 0.000 0.442 164 L N -0.194 120.976 121.223 -0.087 0.000 2.093 164 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 164 L C 2.248 179.138 176.870 0.033 0.000 1.085 164 L CA 1.080 55.935 54.840 0.025 0.000 0.755 164 L CB -0.724 41.356 42.059 0.034 0.000 0.904 164 L HN 0.355 nan 8.230 nan 0.000 0.435 165 N N -0.187 118.468 118.700 -0.075 0.000 2.084 165 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 165 N C 1.759 177.341 175.510 0.119 0.000 1.030 165 N CA 1.513 54.554 53.050 -0.015 0.000 0.849 165 N CB -0.550 37.868 38.487 -0.116 0.000 1.012 165 N HN 0.527 nan 8.380 nan 0.000 0.423 166 H N -0.027 119.069 119.070 0.043 0.000 2.353 166 H HA 0.077 4.633 4.556 -0.000 0.000 0.300 166 H C 1.981 177.341 175.328 0.052 0.000 1.090 166 H CA 0.937 57.005 56.048 0.032 0.000 1.327 166 H CB 0.012 29.768 29.762 -0.011 0.000 1.383 166 H HN 0.127 nan 8.280 nan 0.000 0.508 167 M N -0.243 119.471 119.600 0.190 0.000 2.229 167 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 167 M C 1.993 178.380 176.300 0.145 0.000 1.063 167 M CA 1.249 56.634 55.300 0.141 0.000 1.114 167 M CB -0.131 32.548 32.600 0.133 0.000 1.387 167 M HN 0.296 nan 8.290 nan 0.000 0.420 168 Y N 1.484 121.818 120.300 0.058 0.000 2.181 168 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 168 Y C 2.194 178.118 175.900 0.041 0.000 1.146 168 Y CA 1.550 59.678 58.100 0.045 0.000 1.164 168 Y CB -0.022 38.462 38.460 0.041 0.000 0.982 168 Y HN -0.007 nan 8.280 nan 0.000 0.515 169 K N 0.289 120.729 120.400 0.067 0.000 2.025 169 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 169 K C 2.192 178.754 176.600 -0.063 0.000 1.049 169 K CA 1.520 57.796 56.287 -0.018 0.000 0.933 169 K CB -0.926 31.613 32.500 0.066 0.000 0.714 169 K HN 0.402 nan 8.250 nan 0.000 0.438 170 L N 0.488 121.703 121.223 -0.014 0.000 2.141 170 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 170 L C 2.590 179.430 176.870 -0.050 0.000 1.094 170 L CA 0.901 55.727 54.840 -0.022 0.000 0.763 170 L CB -0.321 41.743 42.059 0.008 0.000 0.908 170 L HN 0.078 nan 8.230 nan 0.000 0.437 171 R N 0.453 120.911 120.500 -0.071 0.000 2.189 171 R HA -0.097 4.243 4.340 -0.000 0.000 0.218 171 R C 1.594 177.808 176.300 -0.143 0.000 1.074 171 R CA 1.633 57.680 56.100 -0.087 0.000 0.991 171 R CB -0.239 30.019 30.300 -0.070 0.000 0.883 171 R HN 0.396 nan 8.270 nan 0.000 0.457 172 T N -2.274 112.151 114.554 -0.214 0.000 3.252 172 T HA 0.105 4.455 4.350 -0.000 0.000 0.286 172 T C 0.385 175.002 174.700 -0.137 0.000 1.013 172 T CA -0.163 61.808 62.100 -0.216 0.000 0.914 172 T CB -0.199 68.439 68.868 -0.383 0.000 1.131 172 T HN 0.291 nan 8.240 nan 0.000 0.529 173 N N 1.437 120.080 118.700 -0.095 0.000 2.512 173 N HA 0.050 4.789 4.740 -0.000 0.000 0.183 173 N C 1.017 176.499 175.510 -0.048 0.000 1.073 173 N CA 0.308 53.321 53.050 -0.062 0.000 0.911 173 N CB -0.490 37.969 38.487 -0.046 0.000 0.964 173 N HN 0.482 nan 8.380 nan 0.000 0.447 174 L N -0.679 120.515 121.223 -0.049 0.000 2.872 174 L HA 0.268 4.608 4.340 -0.000 0.000 0.245 174 L C 0.715 177.563 176.870 -0.036 0.000 1.211 174 L CA -0.181 54.638 54.840 -0.036 0.000 1.013 174 L CB 0.002 42.042 42.059 -0.031 0.000 1.326 174 L HN 0.198 nan 8.230 nan 0.000 0.525 175 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 175 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 175 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 175 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481