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 1os7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERLSITPLG PYIGAQISGA DLTRPLSDNQ FEQLYHAVLR HQVVFLRDQA DATA SEQUENCE ITPQQQRALA QRFGELHIHP VYPHAEGVDE IIVLDTHNDN PPDNDNWHTD DATA SEQUENCE VTFIETPPAG AILAAKELPS TGGDTLWTSG IAAYEALSVP FRQLLSGLRA DATA SEQUENCE EHDFRKSFPE YKYRKTEEEH QRWREAVAKN PPLLHPVVRT HPVSGKQALF DATA SEQUENCE VNEGFTTRIV DVSEKESEAL LSFLFAHITK PEFQVRWRWQ PNDIAIWDNR DATA SEQUENCE VTQHYANADY LPQRRIMHRA TILGDKPFYR A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 E N 3.955 124.166 120.200 0.018 0.000 2.013 3 E HA -0.078 4.272 4.350 -0.001 0.000 0.202 3 E C 0.696 177.309 176.600 0.022 0.000 1.018 3 E CA 1.006 57.417 56.400 0.018 0.000 0.834 3 E CB -0.020 29.691 29.700 0.018 0.000 0.770 3 E HN 0.836 nan 8.360 nan 0.000 0.459 4 R N -1.443 119.072 120.500 0.026 0.000 2.764 4 R HA 0.557 4.896 4.340 -0.001 0.000 0.276 4 R C -1.362 174.959 176.300 0.035 0.000 1.021 4 R CA -0.649 55.469 56.100 0.030 0.000 0.870 4 R CB 0.859 31.175 30.300 0.028 0.000 1.293 4 R HN 0.143 nan 8.270 nan 0.000 0.469 5 L N 0.867 122.113 121.223 0.040 0.000 2.341 5 L HA 0.489 4.829 4.340 -0.001 0.000 0.267 5 L C -0.247 176.651 176.870 0.046 0.000 1.009 5 L CA -0.882 53.985 54.840 0.045 0.000 0.819 5 L CB 2.255 44.346 42.059 0.052 0.000 1.323 5 L HN 0.708 nan 8.230 nan 0.000 0.425 6 S N 2.263 117.990 115.700 0.046 0.000 2.409 6 S HA 0.567 5.037 4.470 -0.001 0.000 0.308 6 S C -0.477 174.151 174.600 0.046 0.000 1.080 6 S CA -0.567 57.659 58.200 0.043 0.000 1.081 6 S CB -0.224 63.000 63.200 0.040 0.000 1.009 6 S HN 0.406 nan 8.310 nan 0.000 0.502 7 I N 3.534 124.133 120.570 0.048 0.000 2.328 7 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 7 I C -0.186 175.931 176.117 0.000 0.000 1.012 7 I CA -0.342 60.984 61.300 0.043 0.000 1.195 7 I CB 1.328 39.390 38.000 0.103 0.000 1.350 7 I HN 0.497 nan 8.210 nan 0.000 0.464 8 T N 7.111 121.651 114.554 -0.024 0.000 2.801 8 T HA 0.309 4.659 4.350 -0.001 0.000 0.306 8 T C -2.453 172.181 174.700 -0.110 0.000 1.020 8 T CA -1.495 60.580 62.100 -0.042 0.000 0.948 8 T CB 0.821 69.690 68.868 0.001 0.000 0.962 8 T HN 0.215 nan 8.240 nan 0.000 0.465 9 P HA 0.185 nan 4.420 nan 0.000 0.267 9 P C 0.424 177.676 177.300 -0.080 0.000 1.209 9 P CA -0.170 62.786 63.100 -0.240 0.000 0.763 9 P CB 0.513 32.095 31.700 -0.197 0.000 0.816 10 L N 2.007 123.212 121.223 -0.029 0.000 2.591 10 L HA 0.338 4.677 4.340 -0.001 0.000 0.228 10 L C 1.157 178.055 176.870 0.046 0.000 1.133 10 L CA 0.234 55.092 54.840 0.029 0.000 0.880 10 L CB -0.336 41.775 42.059 0.087 0.000 1.033 10 L HN 0.526 nan 8.230 nan 0.000 0.450 11 G N -1.307 107.517 108.800 0.040 0.000 2.523 11 G HA2 0.329 4.288 3.960 -0.001 0.000 0.291 11 G HA3 0.329 4.288 3.960 -0.001 0.000 0.291 11 G C -2.666 172.255 174.900 0.035 0.000 1.450 11 G CA -0.449 44.694 45.100 0.072 0.000 0.790 11 G HN -0.305 nan 8.290 nan 0.000 0.496 12 P HA 0.130 nan 4.420 nan 0.000 0.229 12 P C 0.261 177.352 177.300 -0.348 0.000 1.160 12 P CA 1.027 63.978 63.100 -0.248 0.000 0.777 12 P CB 0.103 31.531 31.700 -0.453 0.000 0.814 13 Y N -1.928 118.432 120.300 0.101 0.000 2.673 13 Y HA 0.418 4.968 4.550 -0.001 0.000 0.278 13 Y C 1.097 177.067 175.900 0.117 0.000 1.127 13 Y CA -0.380 57.781 58.100 0.102 0.000 1.261 13 Y CB 0.816 39.343 38.460 0.110 0.000 1.412 13 Y HN -0.238 nan 8.280 nan 0.000 0.496 14 I N -0.019 120.737 120.570 0.310 0.000 2.692 14 I HA 0.665 4.834 4.170 -0.001 0.000 0.293 14 I C -0.950 175.291 176.117 0.206 0.000 1.200 14 I CA -0.353 61.092 61.300 0.241 0.000 1.036 14 I CB 2.066 40.212 38.000 0.243 0.000 1.258 14 I HN 0.250 nan 8.210 nan 0.000 0.421 15 G N 4.958 113.857 108.800 0.166 0.000 2.535 15 G HA2 0.559 4.519 3.960 -0.001 0.000 0.662 15 G HA3 0.559 4.519 3.960 -0.001 0.000 0.662 15 G C -1.579 173.326 174.900 0.010 0.000 1.417 15 G CA -0.242 44.950 45.100 0.153 0.000 0.866 15 G HN 1.514 nan 8.290 nan 0.000 0.647 16 A N 1.047 123.904 122.820 0.062 0.000 2.562 16 A HA 0.732 5.051 4.320 -0.001 0.000 0.305 16 A C -0.737 176.907 177.584 0.101 0.000 1.059 16 A CA 0.034 52.026 52.037 -0.076 0.000 0.835 16 A CB 1.480 20.330 19.000 -0.249 0.000 1.299 16 A HN 1.316 nan 8.150 nan 0.000 0.392 17 Q N 2.490 122.354 119.800 0.108 0.000 2.347 17 Q HA 0.700 5.040 4.340 -0.001 0.000 0.262 17 Q C -1.120 174.936 176.000 0.093 0.000 0.980 17 Q CA -0.381 55.525 55.803 0.172 0.000 0.867 17 Q CB 0.773 29.647 28.738 0.227 0.000 1.242 17 Q HN 0.710 nan 8.270 nan 0.000 0.453 18 I N 1.551 122.169 120.570 0.080 0.000 2.525 18 I HA 0.501 4.671 4.170 -0.001 0.000 0.301 18 I C -0.031 176.131 176.117 0.074 0.000 0.992 18 I CA -0.608 60.731 61.300 0.065 0.000 1.162 18 I CB 2.082 40.114 38.000 0.052 0.000 1.332 18 I HN 0.513 nan 8.210 nan 0.000 0.458 19 S N 1.966 117.706 115.700 0.066 0.000 2.720 19 S HA 0.729 5.199 4.470 -0.001 0.000 0.287 19 S C 0.052 174.687 174.600 0.057 0.000 1.168 19 S CA 0.155 58.395 58.200 0.066 0.000 0.832 19 S CB 1.662 64.901 63.200 0.065 0.000 1.166 19 S HN 1.156 nan 8.310 nan 0.000 0.493 20 G N 0.436 109.268 108.800 0.054 0.000 2.272 20 G HA2 0.207 4.167 3.960 -0.001 0.000 0.280 20 G HA3 0.207 4.167 3.960 -0.001 0.000 0.280 20 G C 0.010 174.940 174.900 0.049 0.000 1.067 20 G CA 0.163 45.291 45.100 0.047 0.000 0.902 20 G HN 1.493 nan 8.290 nan 0.000 0.500 21 A N 0.441 123.294 122.820 0.055 0.000 2.872 21 A HA 0.542 4.862 4.320 -0.001 0.000 0.305 21 A C -0.141 177.478 177.584 0.058 0.000 1.171 21 A CA 0.211 52.283 52.037 0.058 0.000 0.782 21 A CB 0.672 19.713 19.000 0.069 0.000 1.329 21 A HN 0.583 nan 8.150 nan 0.000 0.432 22 D N 2.924 123.353 120.400 0.049 0.000 2.412 22 D HA 0.093 4.733 4.640 -0.001 0.000 0.257 22 D C 0.195 176.524 176.300 0.048 0.000 1.217 22 D CA 0.183 54.211 54.000 0.046 0.000 0.897 22 D CB 0.674 41.496 40.800 0.035 0.000 1.132 22 D HN 0.522 nan 8.370 nan 0.000 0.493 23 L N 3.598 124.854 121.223 0.056 0.000 2.685 23 L HA 0.030 4.370 4.340 -0.001 0.000 0.233 23 L C 2.072 178.971 176.870 0.048 0.000 1.173 23 L CA 0.066 54.941 54.840 0.059 0.000 0.961 23 L CB 0.007 42.111 42.059 0.075 0.000 1.217 23 L HN 0.470 nan 8.230 nan 0.000 0.478 24 T N -3.949 110.629 114.554 0.039 0.000 3.044 24 T HA 0.165 4.515 4.350 -0.001 0.000 0.255 24 T C 1.019 175.730 174.700 0.019 0.000 1.073 24 T CA 0.237 62.356 62.100 0.032 0.000 1.125 24 T CB -0.083 68.804 68.868 0.032 0.000 0.908 24 T HN 0.268 nan 8.240 nan 0.000 0.480 25 R N 1.479 121.988 120.500 0.014 0.000 2.686 25 R HA 0.776 5.115 4.340 -0.001 0.000 0.286 25 R C -3.167 173.128 176.300 -0.009 0.000 0.969 25 R CA -2.312 53.788 56.100 0.000 0.000 0.898 25 R CB -0.501 nan 30.300 nan 0.000 1.183 25 R HN 0.195 nan 8.270 nan 0.000 0.456 26 P HA 0.082 nan 4.420 nan 0.000 0.274 26 P C -0.542 176.731 177.300 -0.045 0.000 1.224 26 P CA 0.037 63.103 63.100 -0.057 0.000 0.803 26 P CB 0.352 32.006 31.700 -0.077 0.000 0.876 27 L N -1.191 119.992 121.223 -0.067 0.000 2.283 27 L HA 0.496 4.836 4.340 -0.001 0.000 0.259 27 L C 1.061 177.898 176.870 -0.055 0.000 1.027 27 L CA -0.930 53.890 54.840 -0.034 0.000 0.828 27 L CB 1.548 43.614 42.059 0.011 0.000 1.380 27 L HN 0.416 nan 8.230 nan 0.000 0.425 28 S N -0.775 114.912 115.700 -0.022 0.000 2.463 28 S HA 0.072 4.541 4.470 -0.001 0.000 0.241 28 S C 0.170 174.757 174.600 -0.022 0.000 1.299 28 S CA 0.467 58.651 58.200 -0.026 0.000 0.979 28 S CB 0.194 63.390 63.200 -0.007 0.000 0.950 28 S HN 0.731 nan 8.310 nan 0.000 0.516 29 D N -0.754 119.643 120.400 -0.005 0.000 2.469 29 D HA 0.221 4.861 4.640 -0.001 0.000 0.213 29 D C 1.152 177.473 176.300 0.035 0.000 1.135 29 D CA -0.015 53.996 54.000 0.018 0.000 0.834 29 D CB -0.133 40.660 40.800 -0.013 0.000 1.009 29 D HN 0.515 nan 8.370 nan 0.000 0.507 30 N N 0.297 119.012 118.700 0.025 0.000 2.402 30 N HA -0.069 4.670 4.740 -0.001 0.000 0.174 30 N C 1.565 177.091 175.510 0.026 0.000 1.027 30 N CA 0.807 53.867 53.050 0.017 0.000 0.891 30 N CB 0.311 38.806 38.487 0.014 0.000 1.016 30 N HN 0.016 nan 8.380 nan 0.000 0.439 31 Q N -0.895 118.935 119.800 0.050 0.000 2.062 31 Q HA -0.027 4.312 4.340 -0.001 0.000 0.196 31 Q C 1.714 177.780 176.000 0.111 0.000 0.967 31 Q CA 0.994 56.837 55.803 0.068 0.000 0.832 31 Q CB -0.189 28.590 28.738 0.068 0.000 0.899 31 Q HN 0.441 nan 8.270 nan 0.000 0.442 32 F N 1.293 121.208 119.950 -0.058 0.000 2.026 32 F HA -0.313 4.214 4.527 -0.001 0.000 0.296 32 F C 2.243 178.013 175.800 -0.050 0.000 1.133 32 F CA 1.524 59.478 58.000 -0.077 0.000 1.188 32 F CB 0.000 38.900 39.000 -0.168 0.000 0.968 32 F HN 0.116 nan 8.300 nan 0.000 0.476 33 E N 0.655 120.799 120.200 -0.093 0.000 2.110 33 E HA -0.388 3.962 4.350 -0.001 0.000 0.225 33 E C 2.056 178.438 176.600 -0.364 0.000 1.063 33 E CA 2.532 58.737 56.400 -0.325 0.000 0.906 33 E CB -1.166 28.398 29.700 -0.226 0.000 0.795 33 E HN 0.747 nan 8.360 nan 0.000 0.479 34 Q N 0.350 120.054 119.800 -0.160 0.000 2.135 34 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 34 Q C 2.311 178.297 176.000 -0.022 0.000 0.981 34 Q CA 1.683 57.449 55.803 -0.062 0.000 0.856 34 Q CB -0.499 28.240 28.738 0.002 0.000 0.902 34 Q HN 0.241 nan 8.270 nan 0.000 0.425 35 L N 0.140 121.355 121.223 -0.012 0.000 2.093 35 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 35 L C 2.312 179.191 176.870 0.015 0.000 1.085 35 L CA 1.701 56.561 54.840 0.033 0.000 0.755 35 L CB -0.937 41.184 42.059 0.103 0.000 0.904 35 L HN 0.313 nan 8.230 nan 0.000 0.435 36 Y N 0.367 120.521 120.300 -0.243 0.000 2.070 36 Y HA -0.286 4.263 4.550 -0.001 0.000 0.280 36 Y C 2.557 178.443 175.900 -0.024 0.000 1.148 36 Y CA 2.337 60.311 58.100 -0.210 0.000 1.125 36 Y CB -0.774 37.344 38.460 -0.571 0.000 0.975 36 Y HN 0.445 nan 8.280 nan 0.000 0.492 37 H N -0.751 118.202 119.070 -0.196 0.000 2.561 37 H HA 0.038 4.593 4.556 -0.001 0.000 0.278 37 H C 2.018 177.203 175.328 -0.238 0.000 1.014 37 H CA 0.067 55.962 56.048 -0.256 0.000 1.211 37 H CB 0.156 29.856 29.762 -0.104 0.000 1.365 37 H HN 0.494 nan 8.280 nan 0.000 0.594 38 A N 0.453 123.243 122.820 -0.051 0.000 1.878 38 A HA -0.051 4.269 4.320 -0.001 0.000 0.213 38 A C 2.447 179.973 177.584 -0.097 0.000 1.192 38 A CA 0.698 52.710 52.037 -0.042 0.000 0.619 38 A CB -0.409 18.620 19.000 0.049 0.000 0.837 38 A HN 0.188 nan 8.150 nan 0.000 0.446 39 V N -0.502 119.333 119.914 -0.132 0.000 2.667 39 V HA -0.119 4.000 4.120 -0.001 0.000 0.252 39 V C 2.231 178.202 176.094 -0.206 0.000 1.065 39 V CA 1.505 63.705 62.300 -0.167 0.000 1.083 39 V CB -0.509 31.181 31.823 -0.220 0.000 0.692 39 V HN 0.478 nan 8.190 nan 0.000 0.468 40 L N -0.627 120.417 121.223 -0.299 0.000 2.599 40 L HA 0.147 4.487 4.340 -0.001 0.000 0.230 40 L C 2.075 178.762 176.870 -0.305 0.000 1.141 40 L CA 1.208 55.852 54.840 -0.326 0.000 0.877 40 L CB -0.247 41.520 42.059 -0.487 0.000 1.009 40 L HN 0.145 nan 8.230 nan 0.000 0.447 41 R N -1.882 118.428 120.500 -0.317 0.000 2.119 41 R HA 0.130 4.469 4.340 -0.001 0.000 0.202 41 R C 1.602 177.670 176.300 -0.387 0.000 1.114 41 R CA 0.961 56.812 56.100 -0.414 0.000 1.089 41 R CB -0.058 29.887 30.300 -0.592 0.000 1.000 41 R HN 0.335 nan 8.270 nan 0.000 0.487 42 H N 0.916 119.950 119.070 -0.061 0.000 2.524 42 H HA 0.254 4.809 4.556 -0.001 0.000 0.280 42 H C 0.276 175.586 175.328 -0.029 0.000 1.018 42 H CA 0.518 56.549 56.048 -0.029 0.000 1.165 42 H CB 0.522 30.269 29.762 -0.025 0.000 1.411 42 H HN 0.302 nan 8.280 nan 0.000 0.569 43 Q N -0.801 119.007 119.800 0.013 0.000 2.231 43 Q HA -0.209 4.131 4.340 -0.001 0.000 0.162 43 Q C 0.172 176.166 176.000 -0.010 0.000 2.377 43 Q CA 1.806 57.629 55.803 0.032 0.000 0.925 43 Q CB -0.908 27.889 28.738 0.099 0.000 0.899 43 Q HN 0.259 nan 8.270 nan 0.000 0.759 44 V N 0.515 120.370 119.914 -0.098 0.000 2.610 44 V HA 0.606 4.726 4.120 -0.001 0.000 0.298 44 V C -1.021 174.788 176.094 -0.474 0.000 1.067 44 V CA -0.166 61.907 62.300 -0.379 0.000 0.894 44 V CB 1.901 33.279 31.823 -0.742 0.000 1.015 44 V HN 0.255 nan 8.190 nan 0.000 0.432 45 V N 4.146 123.735 119.914 -0.541 0.000 2.769 45 V HA 0.797 4.917 4.120 -0.001 0.000 0.312 45 V C -1.064 174.557 176.094 -0.789 0.000 1.058 45 V CA -0.652 61.383 62.300 -0.442 0.000 0.952 45 V CB 1.932 33.646 31.823 -0.181 0.000 1.019 45 V HN 0.662 nan 8.190 nan 0.000 0.445 46 F N 3.200 122.945 119.950 -0.342 0.000 2.477 46 F HA 0.744 5.271 4.527 -0.001 0.000 0.335 46 F C -0.295 175.346 175.800 -0.264 0.000 1.130 46 F CA -0.573 57.104 58.000 -0.538 0.000 0.948 46 F CB 1.908 40.211 39.000 -1.162 0.000 1.154 46 F HN 0.355 nan 8.300 nan 0.000 0.439 47 L N 4.825 126.034 121.223 -0.023 0.000 2.325 47 L HA 0.598 4.938 4.340 -0.001 0.000 0.281 47 L C -0.150 176.786 176.870 0.110 0.000 1.004 47 L CA -0.610 54.264 54.840 0.057 0.000 0.823 47 L CB 1.607 43.695 42.059 0.048 0.000 1.236 47 L HN 0.588 nan 8.230 nan 0.000 0.415 48 R N 1.897 122.489 120.500 0.153 0.000 2.674 48 R HA 0.371 4.711 4.340 -0.001 0.000 0.266 48 R C -0.830 175.557 176.300 0.145 0.000 1.016 48 R CA -0.993 55.222 56.100 0.191 0.000 1.062 48 R CB 0.766 31.210 30.300 0.240 0.000 1.142 48 R HN 0.556 nan 8.270 nan 0.000 0.517 49 D N 2.071 122.559 120.400 0.146 0.000 3.082 49 D HA -0.124 4.515 4.640 -0.001 0.000 0.234 49 D C -0.686 175.672 176.300 0.096 0.000 1.159 49 D CA 0.979 55.045 54.000 0.111 0.000 0.875 49 D CB -0.266 40.589 40.800 0.092 0.000 0.946 49 D HN 0.462 nan 8.370 nan 0.000 0.411 50 Q N -1.116 118.745 119.800 0.101 0.000 2.632 50 Q HA 0.356 4.695 4.340 -0.001 0.000 0.352 50 Q C 0.017 176.066 176.000 0.081 0.000 0.821 50 Q CA -0.379 55.476 55.803 0.087 0.000 1.060 50 Q CB 0.887 29.681 28.738 0.093 0.000 1.429 50 Q HN 0.424 nan 8.270 nan 0.000 0.391 51 A N 1.832 124.695 122.820 0.071 0.000 2.701 51 A HA 0.241 4.561 4.320 -0.001 0.000 0.290 51 A C 0.474 178.093 177.584 0.058 0.000 1.534 51 A CA 0.132 52.205 52.037 0.061 0.000 1.137 51 A CB -1.234 17.796 19.000 0.050 0.000 1.032 51 A HN 0.477 nan 8.150 nan 0.000 0.580 52 I N -0.316 120.294 120.570 0.067 0.000 2.693 52 I HA 0.779 4.948 4.170 -0.001 0.000 0.303 52 I C 0.331 176.497 176.117 0.081 0.000 1.025 52 I CA -0.637 60.703 61.300 0.067 0.000 1.086 52 I CB 1.787 39.827 38.000 0.067 0.000 1.268 52 I HN 0.311 nan 8.210 nan 0.000 0.440 53 T N 1.050 115.648 114.554 0.073 0.000 2.922 53 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 53 T C -1.946 172.802 174.700 0.079 0.000 1.005 53 T CA -1.718 60.435 62.100 0.089 0.000 1.061 53 T CB 1.194 70.101 68.868 0.064 0.000 1.007 53 T HN 0.525 nan 8.240 nan 0.000 0.502 54 P HA -0.272 nan 4.420 nan 0.000 0.222 54 P C 1.485 178.789 177.300 0.007 0.000 1.157 54 P CA 1.569 64.676 63.100 0.012 0.000 0.905 54 P CB -0.021 31.641 31.700 -0.065 0.000 0.792 55 Q N -0.760 119.044 119.800 0.007 0.000 2.084 55 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 55 Q C 2.273 178.278 176.000 0.008 0.000 0.978 55 Q CA 1.612 57.415 55.803 0.000 0.000 0.844 55 Q CB -1.001 27.736 28.738 -0.001 0.000 0.898 55 Q HN 0.480 nan 8.270 nan 0.000 0.426 56 Q N 0.131 119.943 119.800 0.021 0.000 2.079 56 Q HA -0.216 4.124 4.340 -0.001 0.000 0.200 56 Q C 2.175 178.195 176.000 0.034 0.000 0.974 56 Q CA 1.385 57.202 55.803 0.024 0.000 0.840 56 Q CB -0.194 28.564 28.738 0.034 0.000 0.898 56 Q HN 0.501 nan 8.270 nan 0.000 0.430 57 Q N 1.127 120.955 119.800 0.046 0.000 2.046 57 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 57 Q C 2.230 178.259 176.000 0.048 0.000 0.975 57 Q CA 1.052 56.890 55.803 0.058 0.000 0.836 57 Q CB 0.019 28.797 28.738 0.067 0.000 0.896 57 Q HN 0.184 nan 8.270 nan 0.000 0.428 58 R N -0.169 120.347 120.500 0.027 0.000 2.120 58 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 58 R C 1.948 178.258 176.300 0.017 0.000 1.123 58 R CA 1.053 57.164 56.100 0.019 0.000 0.975 58 R CB -0.252 30.047 30.300 -0.003 0.000 0.866 58 R HN 0.332 nan 8.270 nan 0.000 0.446 59 A N 1.563 124.387 122.820 0.006 0.000 1.834 59 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 59 A C 2.040 179.609 177.584 -0.024 0.000 1.203 59 A CA 1.400 53.426 52.037 -0.018 0.000 0.621 59 A CB -0.907 18.078 19.000 -0.025 0.000 0.841 59 A HN 0.366 nan 8.150 nan 0.000 0.446 60 L N -0.112 121.112 121.223 0.002 0.000 2.042 60 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 60 L C 2.658 179.608 176.870 0.133 0.000 1.076 60 L CA 2.377 57.225 54.840 0.013 0.000 0.749 60 L CB -0.942 41.178 42.059 0.100 0.000 0.893 60 L HN 0.398 nan 8.230 nan 0.000 0.432 61 A N -1.333 121.601 122.820 0.190 0.000 1.978 61 A HA -0.264 4.056 4.320 -0.001 0.000 0.220 61 A C 2.185 179.901 177.584 0.219 0.000 1.170 61 A CA 1.854 54.051 52.037 0.268 0.000 0.636 61 A CB -0.552 18.526 19.000 0.129 0.000 0.810 61 A HN 0.695 nan 8.150 nan 0.000 0.448 62 Q N -1.109 118.742 119.800 0.086 0.000 2.435 62 Q HA 0.015 4.354 4.340 -0.001 0.000 0.207 62 Q C 1.966 177.950 176.000 -0.027 0.000 0.956 62 Q CA 0.342 56.166 55.803 0.034 0.000 0.917 62 Q CB 0.038 28.771 28.738 -0.008 0.000 0.997 62 Q HN 0.631 nan 8.270 nan 0.000 0.497 63 R N -0.758 119.672 120.500 -0.118 0.000 2.193 63 R HA -0.022 4.317 4.340 -0.001 0.000 0.213 63 R C 1.278 177.430 176.300 -0.247 0.000 1.055 63 R CA 0.830 56.713 56.100 -0.362 0.000 0.995 63 R CB 0.124 29.974 30.300 -0.752 0.000 0.893 63 R HN 0.231 nan 8.270 nan 0.000 0.459 64 F N -0.277 119.754 119.950 0.135 0.000 2.387 64 F HA 0.221 4.747 4.527 -0.001 0.000 0.294 64 F C 1.434 177.286 175.800 0.087 0.000 1.093 64 F CA 0.610 58.727 58.000 0.196 0.000 1.420 64 F CB 0.470 39.588 39.000 0.197 0.000 1.086 64 F HN 0.078 nan 8.300 nan 0.000 0.531 65 G N -0.680 108.252 108.800 0.219 0.000 2.324 65 G HA2 0.151 4.111 3.960 -0.001 0.000 0.293 65 G HA3 0.151 4.111 3.960 -0.001 0.000 0.293 65 G C -1.608 173.344 174.900 0.086 0.000 1.297 65 G CA -1.128 44.045 45.100 0.121 0.000 0.853 65 G HN -0.227 nan 8.290 nan 0.000 0.535 66 E N 0.391 120.625 120.200 0.057 0.000 2.452 66 E HA 0.253 4.603 4.350 -0.001 0.000 0.261 66 E C 0.440 177.075 176.600 0.059 0.000 0.987 66 E CA 0.100 56.525 56.400 0.043 0.000 0.926 66 E CB 0.799 30.516 29.700 0.030 0.000 0.934 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 L N 2.299 123.555 121.223 0.054 0.000 2.399 67 L HA 0.265 4.605 4.340 -0.001 0.000 0.265 67 L C 0.792 177.720 176.870 0.096 0.000 1.089 67 L CA -0.589 54.295 54.840 0.073 0.000 0.802 67 L CB 0.690 42.782 42.059 0.055 0.000 1.180 67 L HN 0.476 nan 8.230 nan 0.000 0.454 68 H N 2.175 121.255 119.070 0.016 0.000 2.524 68 H HA 0.495 5.051 4.556 -0.001 0.000 0.353 68 H C -1.204 174.148 175.328 0.041 0.000 1.136 68 H CA -0.688 55.366 56.048 0.010 0.000 1.193 68 H CB 1.870 31.625 29.762 -0.011 0.000 1.558 68 H HN 0.417 nan 8.280 nan 0.000 0.515 69 I N 4.883 125.136 120.570 -0.528 0.000 2.321 69 I HA 0.064 4.234 4.170 -0.001 0.000 0.291 69 I C 0.512 176.495 176.117 -0.224 0.000 0.998 69 I CA -0.687 60.475 61.300 -0.231 0.000 1.227 69 I CB 0.873 38.777 38.000 -0.161 0.000 1.368 69 I HN 0.464 nan 8.210 nan 0.000 0.466 70 H N 8.525 127.658 119.070 0.106 0.000 2.886 70 H HA 0.116 4.672 4.556 -0.001 0.000 0.329 70 H C -1.773 173.606 175.328 0.084 0.000 1.044 70 H CA -1.188 54.995 56.048 0.224 0.000 1.456 70 H CB 1.511 31.485 29.762 0.354 0.000 1.464 70 H HN 0.377 nan 8.280 nan 0.000 0.573 71 P HA -0.094 nan 4.420 nan 0.000 0.233 71 P C 1.013 178.328 177.300 0.025 0.000 1.167 71 P CA 0.921 63.995 63.100 -0.042 0.000 0.770 71 P CB 0.473 31.990 31.700 -0.304 0.000 0.837 72 V N -7.806 112.238 119.914 0.217 0.000 3.305 72 V HA 0.239 4.358 4.120 -0.001 0.000 0.247 72 V C 0.352 176.522 176.094 0.127 0.000 1.426 72 V CA -0.267 62.070 62.300 0.062 0.000 1.162 72 V CB -0.851 30.880 31.823 -0.154 0.000 0.961 72 V HN -0.228 nan 8.190 nan 0.000 0.449 73 Y N 3.138 123.458 120.300 0.033 0.000 2.511 73 Y HA 0.550 5.099 4.550 -0.001 0.000 0.332 73 Y C -2.099 173.812 175.900 0.018 0.000 1.177 73 Y CA -2.593 55.471 58.100 -0.060 0.000 1.422 73 Y CB -0.445 37.823 38.460 -0.320 0.000 1.271 73 Y HN 0.177 nan 8.280 nan 0.000 0.550 74 P HA 0.063 nan 4.420 nan 0.000 0.268 74 P C -0.937 176.391 177.300 0.047 0.000 1.205 74 P CA 0.116 63.234 63.100 0.030 0.000 0.771 74 P CB 0.339 32.059 31.700 0.033 0.000 0.858 75 H N 0.904 120.023 119.070 0.082 0.000 2.559 75 H HA 0.749 5.305 4.556 -0.001 0.000 0.343 75 H C -0.193 175.140 175.328 0.008 0.000 1.209 75 H CA -1.394 54.678 56.048 0.041 0.000 1.287 75 H CB 0.102 29.887 29.762 0.037 0.000 1.650 75 H HN 0.406 nan 8.280 nan 0.000 0.567 76 A N 0.710 123.642 122.820 0.186 0.000 2.346 76 A HA 0.172 4.491 4.320 -0.001 0.000 0.252 76 A C -0.036 177.670 177.584 0.204 0.000 1.089 76 A CA -0.642 51.445 52.037 0.083 0.000 0.797 76 A CB -0.272 18.632 19.000 -0.160 0.000 1.047 76 A HN 0.859 nan 8.150 nan 0.000 0.494 77 E N -0.130 120.149 120.200 0.131 0.000 2.415 77 E HA 0.337 4.687 4.350 -0.001 0.000 0.263 77 E C 1.197 177.823 176.600 0.043 0.000 0.995 77 E CA 0.888 57.360 56.400 0.120 0.000 0.915 77 E CB 0.251 30.002 29.700 0.084 0.000 0.951 77 E HN 1.188 nan 8.360 nan 0.000 0.449 78 G N 2.303 111.112 108.800 0.016 0.000 2.205 78 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.269 78 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.269 78 G C 0.371 175.210 174.900 -0.102 0.000 0.977 78 G CA 0.547 45.621 45.100 -0.044 0.000 0.652 78 G HN 0.420 nan 8.290 nan 0.000 0.539 79 V N 1.660 121.495 119.914 -0.131 0.000 2.260 79 V HA 0.251 4.370 4.120 -0.001 0.000 0.263 79 V C 1.084 177.042 176.094 -0.227 0.000 1.036 79 V CA -0.269 61.946 62.300 -0.142 0.000 0.874 79 V CB 0.815 32.584 31.823 -0.089 0.000 1.116 79 V HN 0.262 nan 8.190 nan 0.000 0.454 80 D N 1.900 122.082 120.400 -0.363 0.000 2.108 80 D HA -0.220 4.420 4.640 -0.001 0.000 0.190 80 D C 1.739 177.980 176.300 -0.098 0.000 0.995 80 D CA 1.641 55.409 54.000 -0.387 0.000 0.834 80 D CB 0.157 40.790 40.800 -0.278 0.000 0.967 80 D HN 0.536 nan 8.370 nan 0.000 0.446 81 E N 0.504 120.662 120.200 -0.070 0.000 2.200 81 E HA -0.198 4.152 4.350 -0.001 0.000 0.211 81 E C 1.039 177.656 176.600 0.028 0.000 1.048 81 E CA 0.762 57.157 56.400 -0.010 0.000 0.851 81 E CB -0.247 29.443 29.700 -0.017 0.000 0.747 81 E HN 0.384 nan 8.360 nan 0.000 0.462 82 I N 2.492 123.059 120.570 -0.004 0.000 2.325 82 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 82 I C 0.768 176.899 176.117 0.023 0.000 1.019 82 I CA -0.773 60.522 61.300 -0.009 0.000 1.302 82 I CB 0.395 38.335 38.000 -0.101 0.000 1.401 82 I HN -0.032 nan 8.210 nan 0.000 0.485 83 I N 4.885 125.501 120.570 0.077 0.000 2.428 83 I HA 0.636 4.805 4.170 -0.001 0.000 0.296 83 I C -0.500 175.646 176.117 0.049 0.000 0.985 83 I CA -0.710 60.656 61.300 0.110 0.000 1.260 83 I CB 1.819 39.928 38.000 0.182 0.000 1.389 83 I HN 0.099 nan 8.210 nan 0.000 0.484 84 V N 6.745 126.694 119.914 0.058 0.000 2.435 84 V HA 0.356 4.475 4.120 -0.001 0.000 0.290 84 V C 0.140 176.247 176.094 0.022 0.000 1.030 84 V CA -0.507 61.863 62.300 0.117 0.000 0.881 84 V CB 1.492 33.413 31.823 0.163 0.000 0.983 84 V HN 0.600 nan 8.190 nan 0.000 0.445 85 L N 4.391 125.612 121.223 -0.004 0.000 2.426 85 L HA 0.416 4.755 4.340 -0.001 0.000 0.255 85 L C -0.058 176.781 176.870 -0.052 0.000 1.080 85 L CA -0.088 54.689 54.840 -0.104 0.000 0.960 85 L CB 0.634 42.590 42.059 -0.172 0.000 1.326 85 L HN 0.633 nan 8.230 nan 0.000 0.441 86 D N 2.411 122.810 120.400 -0.001 0.000 2.280 86 D HA 0.238 4.877 4.640 -0.001 0.000 0.243 86 D C -0.358 175.947 176.300 0.009 0.000 1.129 86 D CA 0.051 54.083 54.000 0.052 0.000 0.848 86 D CB 1.517 42.403 40.800 0.144 0.000 1.107 86 D HN 0.367 nan 8.370 nan 0.000 0.471 87 T N 1.595 116.160 114.554 0.018 0.000 2.861 87 T HA 0.643 4.992 4.350 -0.001 0.000 0.287 87 T C -0.111 174.623 174.700 0.057 0.000 1.003 87 T CA -0.770 61.287 62.100 -0.071 0.000 0.977 87 T CB 2.052 70.969 68.868 0.082 0.000 0.996 87 T HN 0.590 nan 8.240 nan 0.000 0.448 88 H N 1.474 120.592 119.070 0.081 0.000 3.054 88 H HA 0.449 5.005 4.556 -0.001 0.000 0.271 88 H C 0.375 175.732 175.328 0.048 0.000 1.551 88 H CA -0.810 55.280 56.048 0.070 0.000 1.196 88 H CB 0.142 29.926 29.762 0.037 0.000 1.867 88 H HN 0.449 nan 8.280 nan 0.000 0.637 89 N N 0.074 118.897 118.700 0.204 0.000 2.166 89 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 89 N C 0.979 176.537 175.510 0.079 0.000 1.019 89 N CA 1.646 54.754 53.050 0.098 0.000 0.856 89 N CB -0.109 38.430 38.487 0.086 0.000 0.993 89 N HN 0.392 nan 8.380 nan 0.000 0.426 90 D N -0.927 119.600 120.400 0.212 0.000 2.277 90 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 90 D C 0.036 176.323 176.300 -0.022 0.000 0.962 90 D CA 0.772 54.867 54.000 0.158 0.000 0.865 90 D CB -0.075 40.898 40.800 0.287 0.000 0.939 90 D HN 0.173 nan 8.370 nan 0.000 0.510 91 N N 0.554 119.061 118.700 -0.322 0.000 2.791 91 N HA 0.203 4.942 4.740 -0.001 0.000 0.265 91 N C -2.859 172.475 175.510 -0.294 0.000 1.580 91 N CA -1.686 51.138 53.050 -0.377 0.000 0.809 91 N CB 1.153 39.309 38.487 -0.551 0.000 1.178 91 N HN -0.250 nan 8.380 nan 0.000 0.499 92 P HA 0.099 nan 4.420 nan 0.000 0.267 92 P C -2.503 174.733 177.300 -0.106 0.000 1.201 92 P CA -0.504 62.524 63.100 -0.121 0.000 0.775 92 P CB 0.111 31.744 31.700 -0.111 0.000 0.854 93 P HA 0.065 nan 4.420 nan 0.000 0.271 93 P C -0.088 177.143 177.300 -0.116 0.000 1.218 93 P CA 0.472 63.529 63.100 -0.071 0.000 0.780 93 P CB 0.303 31.949 31.700 -0.090 0.000 0.901 94 D N 0.235 120.575 120.400 -0.099 0.000 2.582 94 D HA 0.017 4.656 4.640 -0.001 0.000 0.246 94 D C -0.252 175.923 176.300 -0.207 0.000 1.334 94 D CA 0.054 53.965 54.000 -0.149 0.000 0.805 94 D CB -0.633 40.112 40.800 -0.091 0.000 1.087 94 D HN 0.115 nan 8.370 nan 0.000 0.499 95 N N 1.598 120.183 118.700 -0.191 0.000 2.328 95 N HA 0.022 4.762 4.740 -0.001 0.000 0.247 95 N C -0.542 174.741 175.510 -0.380 0.000 1.165 95 N CA -0.022 52.907 53.050 -0.200 0.000 0.873 95 N CB 0.802 39.284 38.487 -0.009 0.000 1.125 95 N HN 0.288 nan 8.380 nan 0.000 0.513 96 D N 0.678 120.756 120.400 -0.538 0.000 2.943 96 D HA 0.084 4.724 4.640 -0.001 0.000 0.249 96 D C -0.401 175.240 176.300 -1.100 0.000 1.231 96 D CA -0.362 53.041 54.000 -0.994 0.000 0.979 96 D CB -0.690 39.772 40.800 -0.562 0.000 1.053 96 D HN 0.245 nan 8.370 nan 0.000 0.504 97 N N -1.464 116.588 118.700 -1.080 0.000 2.745 97 N HA 0.298 5.038 4.740 -0.001 0.000 0.256 97 N C -1.741 173.581 175.510 -0.314 0.000 1.268 97 N CA -0.954 51.792 53.050 -0.508 0.000 0.887 97 N CB 0.164 38.465 38.487 -0.310 0.000 1.575 97 N HN 0.022 nan 8.380 nan 0.000 0.496 98 W N 1.795 123.129 121.300 0.057 0.000 2.304 98 W HA 0.364 5.024 4.660 -0.001 0.000 0.313 98 W C 0.514 176.963 176.519 -0.117 0.000 1.323 98 W CA 0.691 58.009 57.345 -0.045 0.000 1.223 98 W CB 0.334 29.777 29.460 -0.028 0.000 1.237 98 W HN 0.558 nan 8.180 nan 0.000 0.535 99 H N -0.183 118.828 119.070 -0.099 0.000 2.948 99 H HA 0.578 5.134 4.556 -0.001 0.000 0.315 99 H C -1.419 173.839 175.328 -0.117 0.000 1.360 99 H CA -1.221 54.752 56.048 -0.125 0.000 1.125 99 H CB 1.302 30.925 29.762 -0.231 0.000 1.844 99 H HN 0.045 nan 8.280 nan 0.000 0.529 100 T N 2.183 116.877 114.554 0.234 0.000 2.847 100 T HA 0.144 4.493 4.350 -0.001 0.000 0.291 100 T C -0.819 174.183 174.700 0.504 0.000 0.998 100 T CA -0.750 61.519 62.100 0.280 0.000 0.967 100 T CB 0.939 69.934 68.868 0.211 0.000 0.954 100 T HN 0.411 nan 8.240 nan 0.000 0.441 101 D N 2.325 123.085 120.400 0.600 0.000 2.658 101 D HA -0.020 4.620 4.640 -0.001 0.000 0.230 101 D C 0.868 177.313 176.300 0.242 0.000 1.118 101 D CA 0.523 54.875 54.000 0.587 0.000 0.848 101 D CB 0.399 41.578 40.800 0.631 0.000 1.160 101 D HN 0.484 nan 8.370 nan 0.000 0.497 102 V N 2.715 122.668 119.914 0.065 0.000 5.637 102 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 102 V C 1.832 177.479 176.094 -0.745 0.000 0.678 102 V CA 1.694 63.526 62.300 -0.781 0.000 0.578 102 V CB -2.088 29.204 31.823 -0.886 0.000 0.235 102 V HN 0.836 nan 8.190 nan 0.000 0.609 103 T N -2.330 111.937 114.554 -0.477 0.000 3.129 103 T HA 0.096 4.446 4.350 -0.001 0.000 0.251 103 T C 0.876 175.461 174.700 -0.192 0.000 1.117 103 T CA 0.818 62.773 62.100 -0.242 0.000 1.034 103 T CB -0.314 68.471 68.868 -0.138 0.000 0.968 103 T HN 0.876 nan 8.240 nan 0.000 0.526 104 F N 1.881 121.667 119.950 -0.273 0.000 2.804 104 F HA 0.473 4.999 4.527 -0.001 0.000 0.303 104 F C 0.379 176.140 175.800 -0.064 0.000 1.154 104 F CA -2.093 55.825 58.000 -0.136 0.000 1.401 104 F CB -0.848 38.024 39.000 -0.213 0.000 1.106 104 F HN 0.269 nan 8.300 nan 0.000 0.568 105 I N -2.326 118.123 120.570 -0.202 0.000 2.750 105 I HA 0.542 4.711 4.170 -0.001 0.000 0.308 105 I C 1.383 177.533 176.117 0.054 0.000 1.016 105 I CA -0.988 60.264 61.300 -0.079 0.000 1.098 105 I CB 1.739 39.619 38.000 -0.200 0.000 1.279 105 I HN -0.098 nan 8.210 nan 0.000 0.454 106 E N 2.423 122.660 120.200 0.062 0.000 2.219 106 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 106 E C 0.544 177.221 176.600 0.128 0.000 0.998 106 E CA 2.019 58.490 56.400 0.119 0.000 0.818 106 E CB -0.075 29.660 29.700 0.058 0.000 0.741 106 E HN 0.834 nan 8.360 nan 0.000 0.477 107 T N -1.594 112.975 114.554 0.025 0.000 3.209 107 T HA 0.475 4.824 4.350 -0.001 0.000 0.366 107 T C -2.799 171.845 174.700 -0.094 0.000 1.293 107 T CA -2.148 59.933 62.100 -0.031 0.000 1.417 107 T CB 1.408 70.266 68.868 -0.018 0.000 1.013 107 T HN -0.186 nan 8.240 nan 0.000 0.572 108 P HA 0.199 nan 4.420 nan 0.000 0.266 108 P C -2.454 174.781 177.300 -0.108 0.000 1.193 108 P CA -0.751 62.257 63.100 -0.154 0.000 0.770 108 P CB -0.304 31.348 31.700 -0.080 0.000 0.836 109 P HA -0.090 nan 4.420 nan 0.000 0.265 109 P C 0.218 177.505 177.300 -0.022 0.000 1.187 109 P CA 0.748 63.810 63.100 -0.063 0.000 0.766 109 P CB 0.318 31.987 31.700 -0.051 0.000 0.820 110 A N 2.895 125.691 122.820 -0.039 0.000 2.132 110 A HA 0.445 4.764 4.320 -0.001 0.000 0.213 110 A C 1.009 178.543 177.584 -0.084 0.000 1.154 110 A CA 1.424 53.435 52.037 -0.044 0.000 0.753 110 A CB -0.383 18.599 19.000 -0.029 0.000 0.826 110 A HN 0.625 nan 8.150 nan 0.000 0.469 111 G N -2.803 105.898 108.800 -0.166 0.000 2.608 111 G HA2 0.682 4.641 3.960 -0.001 0.000 0.291 111 G HA3 0.682 4.641 3.960 -0.001 0.000 0.291 111 G C -1.314 173.269 174.900 -0.528 0.000 1.425 111 G CA 0.106 44.974 45.100 -0.387 0.000 0.787 111 G HN 1.172 nan 8.290 nan 0.000 0.484 112 A N -0.694 121.566 122.820 -0.933 0.000 2.604 112 A HA 0.779 5.099 4.320 -0.001 0.000 0.295 112 A C -1.558 175.513 177.584 -0.855 0.000 1.067 112 A CA -0.541 50.966 52.037 -0.883 0.000 0.683 112 A CB 1.184 19.529 19.000 -1.092 0.000 1.281 112 A HN 0.929 nan 8.150 nan 0.000 0.407 113 I N 2.488 122.812 120.570 -0.409 0.000 2.439 113 I HA 0.289 4.458 4.170 -0.001 0.000 0.283 113 I C -0.798 175.321 176.117 0.004 0.000 1.023 113 I CA -0.533 60.657 61.300 -0.183 0.000 1.100 113 I CB 1.398 39.354 38.000 -0.073 0.000 1.238 113 I HN 0.434 nan 8.210 nan 0.000 0.445 114 L N 5.020 126.345 121.223 0.171 0.000 2.379 114 L HA 0.747 5.087 4.340 -0.001 0.000 0.269 114 L C 0.175 177.148 176.870 0.172 0.000 1.084 114 L CA -0.193 54.799 54.840 0.254 0.000 0.802 114 L CB 1.738 44.100 42.059 0.506 0.000 1.175 114 L HN 0.715 nan 8.230 nan 0.000 0.448 115 A N 2.720 125.579 122.820 0.065 0.000 2.429 115 A HA 0.710 5.030 4.320 -0.001 0.000 0.289 115 A C -0.465 177.061 177.584 -0.096 0.000 1.043 115 A CA -0.486 51.579 52.037 0.047 0.000 0.722 115 A CB 1.318 20.375 19.000 0.095 0.000 1.243 115 A HN 0.757 nan 8.150 nan 0.000 0.415 116 A N 2.481 125.238 122.820 -0.105 0.000 2.409 116 A HA 0.613 4.932 4.320 -0.001 0.000 0.262 116 A C 0.653 178.167 177.584 -0.115 0.000 1.113 116 A CA -0.229 51.700 52.037 -0.180 0.000 0.790 116 A CB 0.344 19.312 19.000 -0.053 0.000 1.046 116 A HN 0.741 nan 8.150 nan 0.000 0.496 117 K N 1.590 121.879 120.400 -0.185 0.000 2.324 117 K HA 0.196 4.515 4.320 -0.001 0.000 0.222 117 K C 0.175 176.705 176.600 -0.117 0.000 1.107 117 K CA 0.583 56.764 56.287 -0.176 0.000 0.873 117 K CB -0.134 32.176 32.500 -0.317 0.000 1.270 117 K HN 0.772 nan 8.250 nan 0.000 0.456 118 E N 1.431 121.549 120.200 -0.136 0.000 2.155 118 E HA 0.373 4.723 4.350 -0.001 0.000 0.264 118 E C -1.151 175.374 176.600 -0.124 0.000 0.886 118 E CA -0.222 56.119 56.400 -0.099 0.000 0.752 118 E CB 0.770 30.419 29.700 -0.086 0.000 1.133 118 E HN 0.068 nan 8.360 nan 0.000 0.414 119 L N 4.713 125.884 121.223 -0.086 0.000 2.330 119 L HA 0.618 4.957 4.340 -0.001 0.000 0.271 119 L C -2.113 174.714 176.870 -0.072 0.000 1.013 119 L CA -2.258 52.523 54.840 -0.099 0.000 0.816 119 L CB 1.340 43.392 42.059 -0.012 0.000 1.287 119 L HN 0.446 nan 8.230 nan 0.000 0.435 120 P HA 0.144 nan 4.420 nan 0.000 0.274 120 P C 0.538 177.849 177.300 0.019 0.000 1.256 120 P CA -0.512 62.571 63.100 -0.028 0.000 0.795 120 P CB 0.757 32.453 31.700 -0.008 0.000 1.038 121 S N -1.226 114.494 115.700 0.033 0.000 2.372 121 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 121 S C 0.886 175.513 174.600 0.045 0.000 1.044 121 S CA 1.691 59.912 58.200 0.035 0.000 1.050 121 S CB -0.843 62.378 63.200 0.034 0.000 0.901 121 S HN 0.682 nan 8.310 nan 0.000 0.447 122 T N -0.862 113.731 114.554 0.064 0.000 2.889 122 T HA 0.571 4.920 4.350 -0.001 0.000 0.315 122 T C -0.334 174.438 174.700 0.120 0.000 1.291 122 T CA 0.422 62.566 62.100 0.074 0.000 1.028 122 T CB 1.050 69.948 68.868 0.050 0.000 1.235 122 T HN 1.557 nan 8.240 nan 0.000 0.491 123 G N 1.134 110.018 108.800 0.139 0.000 2.422 123 G HA2 0.413 4.373 3.960 -0.001 0.000 0.607 123 G HA3 0.413 4.373 3.960 -0.001 0.000 0.607 123 G C 0.705 175.785 174.900 0.300 0.000 1.270 123 G CA 0.666 45.889 45.100 0.205 0.000 0.992 123 G HN 2.269 nan 8.290 nan 0.000 0.499 124 G N -0.750 108.313 108.800 0.440 0.000 2.179 124 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.257 124 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.257 124 G C 0.233 175.410 174.900 0.463 0.000 1.010 124 G CA 1.192 46.600 45.100 0.515 0.000 0.736 124 G HN 1.308 nan 8.290 nan 0.000 0.513 125 D N 0.429 121.037 120.400 0.346 0.000 2.419 125 D HA 0.349 4.989 4.640 -0.001 0.000 0.236 125 D C 0.564 177.064 176.300 0.333 0.000 1.165 125 D CA 1.034 55.214 54.000 0.299 0.000 0.882 125 D CB 0.731 41.612 40.800 0.134 0.000 1.201 125 D HN 0.144 nan 8.370 nan 0.000 0.443 126 T N 2.115 116.869 114.554 0.333 0.000 2.848 126 T HA 0.414 4.763 4.350 -0.001 0.000 0.285 126 T C -0.100 174.670 174.700 0.116 0.000 0.995 126 T CA -0.790 61.450 62.100 0.234 0.000 0.970 126 T CB 1.278 70.442 68.868 0.493 0.000 0.976 126 T HN 0.065 nan 8.240 nan 0.000 0.441 127 L N 1.928 123.089 121.223 -0.103 0.000 2.322 127 L HA 0.623 4.963 4.340 -0.001 0.000 0.269 127 L C -0.620 176.170 176.870 -0.134 0.000 1.012 127 L CA -0.714 54.164 54.840 0.063 0.000 0.815 127 L CB 1.703 43.815 42.059 0.087 0.000 1.295 127 L HN 0.602 nan 8.230 nan 0.000 0.438 128 W N 0.421 121.869 121.300 0.247 0.000 3.032 128 W HA 0.407 5.067 4.660 -0.001 0.000 0.335 128 W C -0.481 176.217 176.519 0.299 0.000 1.154 128 W CA -0.330 57.148 57.345 0.223 0.000 1.204 128 W CB 2.466 31.976 29.460 0.084 0.000 1.416 128 W HN 0.346 nan 8.180 nan 0.000 0.521 129 T N 0.967 115.796 114.554 0.458 0.000 2.886 129 T HA 0.283 4.633 4.350 -0.001 0.000 0.292 129 T C -0.779 174.041 174.700 0.200 0.000 1.012 129 T CA -0.203 62.053 62.100 0.261 0.000 0.982 129 T CB 1.510 70.393 68.868 0.024 0.000 1.018 129 T HN 0.328 nan 8.240 nan 0.000 0.451 130 S N 2.831 118.609 115.700 0.130 0.000 2.448 130 S HA 0.410 4.880 4.470 -0.001 0.000 0.279 130 S C 1.560 176.139 174.600 -0.035 0.000 1.195 130 S CA 0.010 58.251 58.200 0.068 0.000 1.051 130 S CB 0.182 63.410 63.200 0.045 0.000 0.948 130 S HN 0.937 nan 8.310 nan 0.000 0.493 131 G N 4.493 113.325 108.800 0.054 0.000 2.572 131 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.216 131 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.216 131 G C 1.097 176.016 174.900 0.031 0.000 1.133 131 G CA 0.342 45.476 45.100 0.058 0.000 0.791 131 G HN 0.771 nan 8.290 nan 0.000 0.538 132 I N 0.745 121.323 120.570 0.014 0.000 2.400 132 I HA 0.027 4.196 4.170 -0.001 0.000 0.248 132 I C 3.168 179.271 176.117 -0.023 0.000 1.109 132 I CA 0.640 61.950 61.300 0.017 0.000 1.425 132 I CB -0.133 37.880 38.000 0.022 0.000 1.094 132 I HN 0.194 nan 8.210 nan 0.000 0.425 133 A N 1.303 124.027 122.820 -0.160 0.000 1.835 133 A HA -0.201 4.119 4.320 -0.001 0.000 0.215 133 A C 2.570 179.761 177.584 -0.656 0.000 1.199 133 A CA 2.024 53.840 52.037 -0.368 0.000 0.615 133 A CB -1.122 17.535 19.000 -0.573 0.000 0.838 133 A HN 0.387 nan 8.150 nan 0.000 0.444 134 A N -1.763 120.414 122.820 -1.071 0.000 2.054 134 A HA -0.233 4.087 4.320 -0.001 0.000 0.223 134 A C 2.105 179.637 177.584 -0.087 0.000 1.169 134 A CA 2.082 53.585 52.037 -0.889 0.000 0.655 134 A CB -0.845 17.848 19.000 -0.512 0.000 0.812 134 A HN 0.863 nan 8.150 nan 0.000 0.462 135 Y N 0.221 120.443 120.300 -0.129 0.000 2.153 135 Y HA -0.118 4.431 4.550 -0.001 0.000 0.289 135 Y C 2.349 178.264 175.900 0.025 0.000 1.127 135 Y CA 1.850 59.955 58.100 0.009 0.000 1.131 135 Y CB -0.087 38.388 38.460 0.025 0.000 0.995 135 Y HN 0.279 nan 8.280 nan 0.000 0.505 136 E N 0.612 120.908 120.200 0.159 0.000 2.130 136 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 136 E C 2.210 178.827 176.600 0.028 0.000 0.998 136 E CA 1.207 57.666 56.400 0.099 0.000 0.806 136 E CB -0.655 29.118 29.700 0.122 0.000 0.738 136 E HN 0.577 nan 8.360 nan 0.000 0.459 137 A N 0.674 123.518 122.820 0.040 0.000 2.209 137 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 137 A C 1.205 178.862 177.584 0.121 0.000 1.158 137 A CA 0.177 52.312 52.037 0.164 0.000 0.742 137 A CB -0.301 18.954 19.000 0.426 0.000 0.790 137 A HN 0.089 nan 8.150 nan 0.000 0.472 138 L N 1.528 122.744 121.223 -0.011 0.000 2.349 138 L HA 0.216 4.555 4.340 -0.001 0.000 0.275 138 L C 1.003 177.819 176.870 -0.090 0.000 1.115 138 L CA -0.544 54.236 54.840 -0.099 0.000 0.820 138 L CB 1.227 43.192 42.059 -0.156 0.000 1.135 138 L HN 0.390 nan 8.230 nan 0.000 0.445 139 S N 1.810 117.466 115.700 -0.073 0.000 2.576 139 S HA 0.071 4.540 4.470 -0.001 0.000 0.272 139 S C 1.258 175.862 174.600 0.008 0.000 1.352 139 S CA -0.886 57.299 58.200 -0.026 0.000 1.021 139 S CB 1.167 64.350 63.200 -0.028 0.000 0.887 139 S HN 0.353 nan 8.310 nan 0.000 0.542 140 V N 2.169 122.089 119.914 0.009 0.000 2.287 140 V HA -0.092 4.028 4.120 -0.001 0.000 0.248 140 V C -0.567 175.548 176.094 0.035 0.000 1.053 140 V CA 1.839 64.147 62.300 0.015 0.000 1.027 140 V CB -2.217 29.619 31.823 0.023 0.000 0.646 140 V HN 0.720 nan 8.190 nan 0.000 0.447 141 P HA -0.157 nan 4.420 nan 0.000 0.218 141 P C 1.640 178.970 177.300 0.049 0.000 1.148 141 P CA 1.505 64.634 63.100 0.048 0.000 0.822 141 P CB -0.108 31.630 31.700 0.062 0.000 0.784 142 F N -0.114 119.784 119.950 -0.087 0.000 2.163 142 F HA -0.060 4.466 4.527 -0.001 0.000 0.297 142 F C 2.302 178.045 175.800 -0.095 0.000 1.094 142 F CA 1.300 59.243 58.000 -0.096 0.000 1.290 142 F CB -0.392 38.541 39.000 -0.111 0.000 1.017 142 F HN -0.254 nan 8.300 nan 0.000 0.483 143 R N -0.197 120.318 120.500 0.025 0.000 2.081 143 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 143 R C 2.088 178.396 176.300 0.013 0.000 1.131 143 R CA 1.655 57.719 56.100 -0.060 0.000 0.960 143 R CB -0.627 29.570 30.300 -0.173 0.000 0.856 143 R HN 0.398 nan 8.270 nan 0.000 0.436 144 Q N 0.550 120.353 119.800 0.004 0.000 2.124 144 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 144 Q C 2.231 178.197 176.000 -0.056 0.000 0.977 144 Q CA 1.107 56.910 55.803 0.000 0.000 0.850 144 Q CB -0.123 28.616 28.738 0.001 0.000 0.901 144 Q HN 0.369 nan 8.270 nan 0.000 0.429 145 L N 0.628 121.774 121.223 -0.127 0.000 1.948 145 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 145 L C 2.187 178.960 176.870 -0.163 0.000 1.074 145 L CA 1.516 56.236 54.840 -0.201 0.000 0.753 145 L CB -0.470 41.340 42.059 -0.416 0.000 0.888 145 L HN 0.312 nan 8.230 nan 0.000 0.432 146 L N -0.007 121.124 121.223 -0.154 0.000 1.970 146 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 146 L C 1.357 178.160 176.870 -0.112 0.000 1.071 146 L CA 0.558 55.347 54.840 -0.086 0.000 0.751 146 L CB -0.881 41.183 42.059 0.009 0.000 0.889 146 L HN 0.227 nan 8.230 nan 0.000 0.432 147 S N 0.002 115.625 115.700 -0.127 0.000 2.642 147 S HA 0.188 4.658 4.470 -0.001 0.000 0.308 147 S C 1.108 175.465 174.600 -0.405 0.000 1.255 147 S CA 0.677 58.617 58.200 -0.433 0.000 1.057 147 S CB 0.526 63.554 63.200 -0.287 0.000 0.785 147 S HN 0.667 nan 8.310 nan 0.000 0.500 148 G N 2.109 110.581 108.800 -0.547 0.000 2.308 148 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.221 148 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.221 148 G C 0.061 174.915 174.900 -0.078 0.000 1.032 148 G CA -0.220 44.768 45.100 -0.187 0.000 0.623 148 G HN 0.585 nan 8.290 nan 0.000 0.506 149 L N 0.891 122.063 121.223 -0.085 0.000 2.453 149 L HA 0.624 4.963 4.340 -0.001 0.000 0.261 149 L C 0.971 177.856 176.870 0.025 0.000 1.179 149 L CA -0.403 54.423 54.840 -0.023 0.000 0.813 149 L CB 0.681 42.720 42.059 -0.033 0.000 1.110 149 L HN 0.217 nan 8.230 nan 0.000 0.466 150 R N 1.046 121.579 120.500 0.055 0.000 2.711 150 R HA 0.788 5.127 4.340 -0.001 0.000 0.284 150 R C -1.015 175.348 176.300 0.104 0.000 0.968 150 R CA -0.660 55.503 56.100 0.106 0.000 0.924 150 R CB 2.033 32.394 30.300 0.102 0.000 1.162 150 R HN 0.725 nan 8.270 nan 0.000 0.465 151 A N 1.458 124.375 122.820 0.160 0.000 2.386 151 A HA 0.340 4.660 4.320 -0.001 0.000 0.311 151 A C -0.914 176.754 177.584 0.140 0.000 1.068 151 A CA -0.701 51.404 52.037 0.114 0.000 0.743 151 A CB 1.473 20.526 19.000 0.087 0.000 1.258 151 A HN 0.798 nan 8.150 nan 0.000 0.429 152 E N 1.467 121.705 120.200 0.062 0.000 2.343 152 E HA 0.312 4.662 4.350 -0.001 0.000 0.269 152 E C -0.943 175.653 176.600 -0.006 0.000 1.047 152 E CA -0.297 56.154 56.400 0.083 0.000 0.874 152 E CB 0.482 30.224 29.700 0.070 0.000 1.033 152 E HN 0.739 nan 8.360 nan 0.000 0.409 153 H N 2.700 121.853 119.070 0.139 0.000 2.589 153 H HA 0.253 4.808 4.556 -0.001 0.000 0.351 153 H C -1.115 174.349 175.328 0.228 0.000 1.074 153 H CA -0.803 55.385 56.048 0.232 0.000 1.203 153 H CB 1.805 31.722 29.762 0.259 0.000 1.558 153 H HN 0.526 nan 8.280 nan 0.000 0.522 154 D N 2.239 122.866 120.400 0.379 0.000 2.780 154 D HA 0.008 4.648 4.640 -0.001 0.000 0.242 154 D C 0.285 176.814 176.300 0.383 0.000 1.135 154 D CA -0.581 53.602 54.000 0.305 0.000 0.859 154 D CB 1.701 42.629 40.800 0.214 0.000 1.530 154 D HN 0.298 nan 8.370 nan 0.000 0.493 155 F N 4.015 123.967 119.950 0.003 0.000 2.134 155 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 155 F C 1.931 177.818 175.800 0.147 0.000 1.097 155 F CA 1.413 59.246 58.000 -0.277 0.000 1.264 155 F CB 0.204 38.757 39.000 -0.745 0.000 1.001 155 F HN 0.342 nan 8.300 nan 0.000 0.479 156 R N 0.566 121.135 120.500 0.115 0.000 2.127 156 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 156 R C 2.257 178.585 176.300 0.046 0.000 1.134 156 R CA 1.527 57.698 56.100 0.117 0.000 0.975 156 R CB -0.535 29.916 30.300 0.252 0.000 0.865 156 R HN 0.285 nan 8.270 nan 0.000 0.447 157 K N 0.042 120.491 120.400 0.081 0.000 2.074 157 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 157 K C 1.477 177.974 176.600 -0.173 0.000 1.048 157 K CA 1.871 58.159 56.287 0.001 0.000 0.926 157 K CB -0.030 32.501 32.500 0.051 0.000 0.713 157 K HN 0.042 nan 8.250 nan 0.000 0.444 158 S N -0.958 114.577 115.700 -0.275 0.000 2.517 158 S HA 0.179 4.649 4.470 -0.001 0.000 0.214 158 S C -0.594 173.434 174.600 -0.953 0.000 0.991 158 S CA -0.197 57.604 58.200 -0.666 0.000 0.906 158 S CB 0.308 62.921 63.200 -0.979 0.000 0.789 158 S HN 0.191 nan 8.310 nan 0.000 0.513 159 F N 1.886 121.611 119.950 -0.375 0.000 2.691 159 F HA 0.427 4.954 4.527 -0.001 0.000 0.371 159 F C -2.994 172.738 175.800 -0.114 0.000 1.159 159 F CA -2.395 55.410 58.000 -0.325 0.000 1.174 159 F CB 1.216 39.685 39.000 -0.884 0.000 1.419 159 F HN -0.125 nan 8.300 nan 0.000 0.514 160 P HA 0.169 nan 4.420 nan 0.000 0.281 160 P C 0.871 177.917 177.300 -0.425 0.000 1.249 160 P CA -0.359 62.615 63.100 -0.210 0.000 0.810 160 P CB 1.312 32.700 31.700 -0.520 0.000 1.008 161 E N 1.990 121.818 120.200 -0.620 0.000 2.085 161 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 161 E C 1.246 177.453 176.600 -0.656 0.000 0.994 161 E CA 1.367 57.035 56.400 -1.221 0.000 0.801 161 E CB -0.485 28.520 29.700 -1.159 0.000 0.743 161 E HN 0.596 nan 8.360 nan 0.000 0.453 162 Y N 0.161 120.246 120.300 -0.357 0.000 2.651 162 Y HA 0.012 4.562 4.550 -0.001 0.000 0.296 162 Y C 1.626 177.370 175.900 -0.260 0.000 1.150 162 Y CA 0.886 58.822 58.100 -0.273 0.000 1.348 162 Y CB -0.267 38.083 38.460 -0.184 0.000 0.983 162 Y HN -0.125 nan 8.280 nan 0.000 0.555 163 K N -0.817 119.232 120.400 -0.584 0.000 2.358 163 K HA 0.147 4.466 4.320 -0.001 0.000 0.197 163 K C -0.936 175.213 176.600 -0.753 0.000 1.025 163 K CA -0.117 55.824 56.287 -0.578 0.000 1.104 163 K CB 0.195 32.276 32.500 -0.699 0.000 0.855 163 K HN 0.354 nan 8.250 nan 0.000 0.531 164 Y N -0.094 120.017 120.300 -0.315 0.000 2.470 164 Y HA 0.325 4.874 4.550 -0.001 0.000 0.352 164 Y C 0.029 175.786 175.900 -0.239 0.000 0.967 164 Y CA -0.580 57.408 58.100 -0.187 0.000 1.121 164 Y CB 0.946 39.355 38.460 -0.085 0.000 1.149 164 Y HN -0.123 nan 8.280 nan 0.000 0.641 165 R N -0.531 119.862 120.500 -0.178 0.000 2.549 165 R HA 0.172 4.512 4.340 -0.001 0.000 0.361 165 R C 1.517 177.776 176.300 -0.069 0.000 0.969 165 R CA -0.120 55.869 56.100 -0.185 0.000 1.158 165 R CB 0.562 30.695 30.300 -0.277 0.000 1.456 165 R HN 0.256 nan 8.270 nan 0.000 0.540 166 K N 0.877 121.245 120.400 -0.054 0.000 2.034 166 K HA -0.126 4.194 4.320 -0.001 0.000 0.214 166 K C 1.147 177.756 176.600 0.014 0.000 1.051 166 K CA 2.102 58.374 56.287 -0.024 0.000 0.931 166 K CB -0.021 32.466 32.500 -0.022 0.000 0.715 166 K HN 0.225 nan 8.250 nan 0.000 0.446 167 T N -2.977 111.606 114.554 0.048 0.000 2.910 167 T HA 0.237 4.587 4.350 -0.001 0.000 0.287 167 T C 0.638 175.409 174.700 0.119 0.000 1.050 167 T CA -0.908 61.235 62.100 0.073 0.000 1.011 167 T CB 1.932 70.845 68.868 0.075 0.000 1.195 167 T HN -0.097 nan 8.240 nan 0.000 0.540 168 E N -0.161 120.110 120.200 0.118 0.000 2.230 168 E HA 0.009 4.359 4.350 -0.001 0.000 0.192 168 E C 1.804 178.493 176.600 0.148 0.000 0.987 168 E CA 1.060 57.549 56.400 0.149 0.000 0.841 168 E CB -0.131 29.629 29.700 0.100 0.000 0.783 168 E HN 0.775 nan 8.360 nan 0.000 0.481 169 E N 0.581 120.853 120.200 0.120 0.000 2.015 169 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 169 E C 1.926 178.620 176.600 0.157 0.000 0.991 169 E CA 1.266 57.732 56.400 0.111 0.000 0.802 169 E CB -0.176 29.576 29.700 0.087 0.000 0.759 169 E HN 0.362 nan 8.360 nan 0.000 0.447 170 E N -0.298 120.009 120.200 0.179 0.000 2.130 170 E HA -0.296 4.053 4.350 -0.001 0.000 0.196 170 E C 2.035 178.842 176.600 0.345 0.000 0.998 170 E CA 1.574 58.121 56.400 0.245 0.000 0.806 170 E CB -0.247 29.586 29.700 0.222 0.000 0.738 170 E HN 0.470 nan 8.360 nan 0.000 0.459 171 H N -0.980 118.204 119.070 0.189 0.000 2.389 171 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 171 H C 2.283 177.766 175.328 0.258 0.000 1.081 171 H CA 1.239 57.417 56.048 0.217 0.000 1.345 171 H CB 0.277 30.119 29.762 0.132 0.000 1.393 171 H HN 0.111 nan 8.280 nan 0.000 0.520 172 Q N 1.379 121.313 119.800 0.223 0.000 2.084 172 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 172 Q C 2.422 178.485 176.000 0.105 0.000 0.978 172 Q CA 1.622 57.482 55.803 0.095 0.000 0.844 172 Q CB -0.325 28.445 28.738 0.055 0.000 0.898 172 Q HN 0.364 nan 8.270 nan 0.000 0.426 173 R N -1.237 119.343 120.500 0.134 0.000 2.096 173 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 173 R C 2.003 178.335 176.300 0.054 0.000 1.127 173 R CA 1.575 57.720 56.100 0.074 0.000 0.968 173 R CB -0.668 29.689 30.300 0.097 0.000 0.861 173 R HN 0.495 nan 8.270 nan 0.000 0.440 174 W N 1.406 122.702 121.300 -0.005 0.000 2.353 174 W HA -0.150 4.510 4.660 -0.001 0.000 0.319 174 W C 2.074 178.584 176.519 -0.014 0.000 1.207 174 W CA 1.629 58.957 57.345 -0.028 0.000 1.291 174 W CB -0.272 29.230 29.460 0.070 0.000 1.159 174 W HN -0.050 nan 8.180 nan 0.000 0.478 175 R N 0.159 120.716 120.500 0.095 0.000 2.119 175 R HA -0.222 4.117 4.340 -0.001 0.000 0.246 175 R C 2.159 178.273 176.300 -0.311 0.000 1.146 175 R CA 2.240 58.230 56.100 -0.185 0.000 0.962 175 R CB -0.523 29.796 30.300 0.032 0.000 0.863 175 R HN 0.401 nan 8.270 nan 0.000 0.442 176 E N -0.173 119.897 120.200 -0.217 0.000 2.046 176 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 176 E C 2.066 178.456 176.600 -0.350 0.000 0.982 176 E CA 0.956 57.220 56.400 -0.226 0.000 0.800 176 E CB -0.086 29.527 29.700 -0.146 0.000 0.756 176 E HN 0.359 nan 8.360 nan 0.000 0.449 177 A N 1.042 123.588 122.820 -0.456 0.000 1.908 177 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 177 A C 2.491 179.529 177.584 -0.910 0.000 1.181 177 A CA 1.251 52.857 52.037 -0.718 0.000 0.627 177 A CB -0.705 17.762 19.000 -0.889 0.000 0.818 177 A HN 0.115 nan 8.150 nan 0.000 0.445 178 V N -0.205 119.188 119.914 -0.867 0.000 2.295 178 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 178 V C 3.069 178.894 176.094 -0.449 0.000 1.049 178 V CA 1.924 63.802 62.300 -0.703 0.000 1.024 178 V CB -1.281 30.001 31.823 -0.902 0.000 0.648 178 V HN 0.632 nan 8.190 nan 0.000 0.447 179 A N -0.095 122.494 122.820 -0.386 0.000 1.883 179 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 179 A C 2.204 179.664 177.584 -0.208 0.000 1.186 179 A CA 2.112 54.003 52.037 -0.243 0.000 0.624 179 A CB -0.457 18.424 19.000 -0.199 0.000 0.822 179 A HN 0.564 nan 8.150 nan 0.000 0.444 180 K N -0.272 119.981 120.400 -0.245 0.000 2.525 180 K HA 0.041 4.360 4.320 -0.001 0.000 0.192 180 K C -0.521 175.977 176.600 -0.171 0.000 1.029 180 K CA 0.329 56.503 56.287 -0.188 0.000 1.029 180 K CB 0.083 32.470 32.500 -0.189 0.000 0.814 180 K HN 0.363 nan 8.250 nan 0.000 0.503 181 N N 1.555 120.118 118.700 -0.228 0.000 2.727 181 N HA 0.219 4.959 4.740 -0.001 0.000 0.252 181 N C -2.905 172.548 175.510 -0.095 0.000 1.283 181 N CA -1.041 51.923 53.050 -0.143 0.000 0.782 181 N CB 1.747 40.102 38.487 -0.220 0.000 1.199 181 N HN -0.066 nan 8.380 nan 0.000 0.520 182 P HA 0.423 nan 4.420 nan 0.000 0.278 182 P C -2.560 174.765 177.300 0.041 0.000 1.266 182 P CA -1.360 61.733 63.100 -0.013 0.000 0.807 182 P CB 0.113 31.803 31.700 -0.016 0.000 1.094 183 P HA 0.208 nan 4.420 nan 0.000 0.271 183 P C -0.813 176.523 177.300 0.059 0.000 1.216 183 P CA 0.260 63.416 63.100 0.093 0.000 0.776 183 P CB 0.254 32.009 31.700 0.092 0.000 0.881 184 L N 0.078 121.332 121.223 0.052 0.000 2.491 184 L HA 0.630 4.969 4.340 -0.001 0.000 0.254 184 L C -1.559 175.272 176.870 -0.065 0.000 1.048 184 L CA -1.319 53.506 54.840 -0.024 0.000 0.855 184 L CB 1.359 43.374 42.059 -0.074 0.000 1.466 184 L HN 0.062 nan 8.230 nan 0.000 0.409 185 L N 1.230 122.395 121.223 -0.096 0.000 2.325 185 L HA 0.605 4.945 4.340 -0.001 0.000 0.279 185 L C -0.822 175.977 176.870 -0.117 0.000 1.054 185 L CA -0.585 54.236 54.840 -0.033 0.000 0.804 185 L CB 1.044 43.132 42.059 0.048 0.000 1.200 185 L HN 0.526 nan 8.230 nan 0.000 0.436 186 H N 0.976 120.225 119.070 0.299 0.000 2.865 186 H HA 0.342 4.897 4.556 -0.001 0.000 0.362 186 H C -2.483 173.043 175.328 0.331 0.000 1.114 186 H CA -2.387 53.847 56.048 0.310 0.000 1.208 186 H CB 2.162 32.140 29.762 0.359 0.000 1.727 186 H HN 0.276 nan 8.280 nan 0.000 0.534 187 P HA -0.086 nan 4.420 nan 0.000 0.265 187 P C 1.146 178.625 177.300 0.299 0.000 1.187 187 P CA 0.146 63.401 63.100 0.259 0.000 0.766 187 P CB 1.061 32.873 31.700 0.187 0.000 0.820 188 V N 3.081 123.099 119.914 0.173 0.000 2.358 188 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 188 V C 1.069 177.268 176.094 0.175 0.000 1.047 188 V CA 1.554 63.952 62.300 0.164 0.000 1.035 188 V CB -0.228 31.637 31.823 0.071 0.000 0.658 188 V HN 0.316 nan 8.190 nan 0.000 0.452 189 V N 1.215 121.166 119.914 0.061 0.000 2.398 189 V HA 0.426 4.546 4.120 -0.001 0.000 0.286 189 V C 0.036 176.172 176.094 0.070 0.000 1.026 189 V CA -0.585 61.742 62.300 0.046 0.000 0.868 189 V CB 1.492 33.264 31.823 -0.086 0.000 0.982 189 V HN 0.373 nan 8.190 nan 0.000 0.443 190 R N 2.691 123.219 120.500 0.045 0.000 2.514 190 R HA 0.577 4.916 4.340 -0.001 0.000 0.301 190 R C -0.637 175.525 176.300 -0.230 0.000 0.962 190 R CA -0.415 55.610 56.100 -0.125 0.000 0.882 190 R CB 1.616 31.727 30.300 -0.315 0.000 1.143 190 R HN 0.741 nan 8.270 nan 0.000 0.452 191 T N 3.697 117.974 114.554 -0.462 0.000 2.743 191 T HA 0.081 4.431 4.350 -0.001 0.000 0.293 191 T C -0.185 174.217 174.700 -0.497 0.000 0.945 191 T CA -0.406 61.391 62.100 -0.504 0.000 1.030 191 T CB 0.426 68.869 68.868 -0.709 0.000 0.912 191 T HN 0.408 nan 8.240 nan 0.000 0.483 192 H N 4.956 123.847 119.070 -0.300 0.000 2.929 192 H HA 0.067 4.623 4.556 -0.001 0.000 0.317 192 H C -1.817 173.459 175.328 -0.087 0.000 1.031 192 H CA -1.778 54.159 56.048 -0.186 0.000 1.466 192 H CB 1.120 30.808 29.762 -0.123 0.000 1.482 192 H HN 0.325 nan 8.280 nan 0.000 0.561 193 P HA -0.235 nan 4.420 nan 0.000 0.218 193 P C 1.298 178.750 177.300 0.254 0.000 1.154 193 P CA 1.373 64.591 63.100 0.195 0.000 0.872 193 P CB 0.434 32.167 31.700 0.056 0.000 0.790 194 V N -0.445 119.715 119.914 0.409 0.000 2.523 194 V HA -0.134 3.985 4.120 -0.001 0.000 0.226 194 V C 2.500 178.644 176.094 0.083 0.000 1.107 194 V CA 1.819 64.253 62.300 0.224 0.000 1.121 194 V CB -1.662 30.273 31.823 0.187 0.000 0.753 194 V HN 0.135 nan 8.190 nan 0.000 0.497 195 S N 1.312 116.947 115.700 -0.107 0.000 2.389 195 S HA -0.169 4.301 4.470 -0.001 0.000 0.231 195 S C 1.811 176.363 174.600 -0.080 0.000 1.052 195 S CA 1.794 59.876 58.200 -0.198 0.000 1.053 195 S CB -1.112 61.839 63.200 -0.414 0.000 0.886 195 S HN 1.802 nan 8.310 nan 0.000 0.456 196 G N 1.101 109.897 108.800 -0.007 0.000 2.143 196 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.249 196 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.249 196 G C -0.076 174.782 174.900 -0.069 0.000 0.981 196 G CA 0.329 45.417 45.100 -0.020 0.000 0.665 196 G HN 0.676 nan 8.290 nan 0.000 0.528 197 K N 0.245 120.599 120.400 -0.077 0.000 2.154 197 K HA 0.444 4.763 4.320 -0.001 0.000 0.264 197 K C 0.362 176.878 176.600 -0.139 0.000 1.008 197 K CA -0.463 55.766 56.287 -0.096 0.000 0.937 197 K CB 0.599 33.044 32.500 -0.092 0.000 1.002 197 K HN 0.145 nan 8.250 nan 0.000 0.469 198 Q N 0.489 120.147 119.800 -0.238 0.000 2.230 198 Q HA 0.542 4.882 4.340 -0.001 0.000 0.248 198 Q C -0.694 175.054 176.000 -0.419 0.000 0.915 198 Q CA -0.412 55.127 55.803 -0.441 0.000 0.900 198 Q CB 1.908 30.119 28.738 -0.879 0.000 1.229 198 Q HN 0.719 nan 8.270 nan 0.000 0.439 199 A N 1.897 124.546 122.820 -0.285 0.000 2.594 199 A HA 0.535 4.854 4.320 -0.001 0.000 0.295 199 A C -1.100 176.542 177.584 0.095 0.000 1.071 199 A CA -0.754 51.254 52.037 -0.047 0.000 0.685 199 A CB 1.071 20.096 19.000 0.041 0.000 1.285 199 A HN 0.639 nan 8.150 nan 0.000 0.405 200 L N 1.602 122.947 121.223 0.203 0.000 2.433 200 L HA 0.175 4.515 4.340 -0.001 0.000 0.275 200 L C -0.446 176.594 176.870 0.283 0.000 1.128 200 L CA 0.197 55.183 54.840 0.243 0.000 0.875 200 L CB 0.119 42.303 42.059 0.207 0.000 1.171 200 L HN 0.710 nan 8.230 nan 0.000 0.463 201 F N 6.145 126.168 119.950 0.121 0.000 2.732 201 F HA 0.371 4.898 4.527 -0.001 0.000 0.312 201 F C -0.095 175.854 175.800 0.248 0.000 1.240 201 F CA -0.736 57.351 58.000 0.146 0.000 1.211 201 F CB 0.387 39.440 39.000 0.088 0.000 1.331 201 F HN 0.124 nan 8.300 nan 0.000 0.537 202 V N 0.804 120.738 119.914 0.034 0.000 3.007 202 V HA 0.759 4.879 4.120 -0.001 0.000 0.311 202 V C -1.381 174.806 176.094 0.155 0.000 1.120 202 V CA -0.852 61.503 62.300 0.093 0.000 0.980 202 V CB 2.036 33.940 31.823 0.135 0.000 1.033 202 V HN 0.515 nan 8.190 nan 0.000 0.429 203 N N -0.366 118.478 118.700 0.240 0.000 2.308 203 N HA 0.358 5.097 4.740 -0.001 0.000 0.283 203 N C 0.227 175.792 175.510 0.091 0.000 1.105 203 N CA -0.283 52.894 53.050 0.213 0.000 0.840 203 N CB 2.113 40.699 38.487 0.164 0.000 1.633 203 N HN 0.826 nan 8.380 nan 0.000 0.476 204 E N 1.501 121.519 120.200 -0.305 0.000 2.160 204 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 204 E C 1.656 177.984 176.600 -0.453 0.000 0.991 204 E CA 1.774 57.609 56.400 -0.941 0.000 0.810 204 E CB -0.539 28.542 29.700 -1.032 0.000 0.742 204 E HN 0.811 nan 8.360 nan 0.000 0.466 205 G N -0.618 107.989 108.800 -0.320 0.000 2.442 205 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 205 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 205 G C 0.983 175.448 174.900 -0.724 0.000 1.141 205 G CA 1.033 45.791 45.100 -0.569 0.000 0.763 205 G HN 0.320 nan 8.290 nan 0.000 0.554 206 F N -0.199 119.805 119.950 0.090 0.000 2.784 206 F HA 0.252 4.779 4.527 -0.001 0.000 0.316 206 F C 1.051 176.882 175.800 0.052 0.000 1.026 206 F CA -0.412 57.685 58.000 0.162 0.000 1.188 206 F CB -0.254 38.990 39.000 0.407 0.000 0.999 206 F HN -0.240 nan 8.300 nan 0.000 0.605 207 T N 1.477 116.090 114.554 0.097 0.000 2.784 207 T HA 0.135 4.485 4.350 -0.001 0.000 0.291 207 T C 1.394 176.150 174.700 0.092 0.000 0.942 207 T CA 0.790 62.828 62.100 -0.104 0.000 1.161 207 T CB 0.883 69.739 68.868 -0.021 0.000 0.885 207 T HN 0.373 nan 8.240 nan 0.000 0.534 208 T N 1.264 115.849 114.554 0.052 0.000 2.983 208 T HA 0.156 4.506 4.350 -0.001 0.000 0.250 208 T C 0.708 175.458 174.700 0.082 0.000 1.037 208 T CA -0.230 61.926 62.100 0.093 0.000 1.142 208 T CB 0.160 69.081 68.868 0.088 0.000 0.876 208 T HN 0.798 nan 8.240 nan 0.000 0.455 209 R N -0.205 120.322 120.500 0.045 0.000 2.753 209 R HA 0.496 4.835 4.340 -0.001 0.000 0.272 209 R C -2.037 174.273 176.300 0.017 0.000 1.034 209 R CA -0.990 55.128 56.100 0.030 0.000 0.869 209 R CB 0.384 30.706 30.300 0.036 0.000 1.264 209 R HN 0.159 nan 8.270 nan 0.000 0.481 210 I N 3.041 123.615 120.570 0.006 0.000 2.301 210 I HA 0.091 4.261 4.170 -0.001 0.000 0.292 210 I C 1.750 177.875 176.117 0.014 0.000 1.046 210 I CA -0.663 60.643 61.300 0.010 0.000 1.282 210 I CB 1.904 39.899 38.000 -0.009 0.000 1.409 210 I HN 0.631 nan 8.210 nan 0.000 0.484 211 V N 1.331 121.260 119.914 0.026 0.000 3.141 211 V HA -0.075 4.045 4.120 -0.001 0.000 0.265 211 V C 1.162 177.266 176.094 0.017 0.000 1.126 211 V CA 1.146 63.461 62.300 0.025 0.000 1.141 211 V CB -0.460 31.383 31.823 0.035 0.000 0.743 211 V HN 0.688 nan 8.190 nan 0.000 0.492 212 D N 1.140 121.547 120.400 0.012 0.000 2.355 212 D HA 0.124 4.764 4.640 -0.001 0.000 0.218 212 D C 0.934 177.229 176.300 -0.009 0.000 1.004 212 D CA 1.243 55.245 54.000 0.004 0.000 0.880 212 D CB 1.029 41.831 40.800 0.002 0.000 0.911 212 D HN 0.666 nan 8.370 nan 0.000 0.528 213 V N -2.234 117.672 119.914 -0.013 0.000 3.145 213 V HA 0.573 4.692 4.120 -0.001 0.000 0.311 213 V C 0.415 176.502 176.094 -0.012 0.000 1.238 213 V CA -0.980 61.307 62.300 -0.022 0.000 1.066 213 V CB 1.307 33.107 31.823 -0.038 0.000 1.144 213 V HN -0.000 nan 8.190 nan 0.000 0.465 214 S N -0.780 114.911 115.700 -0.014 0.000 2.608 214 S HA 0.259 4.728 4.470 -0.001 0.000 0.261 214 S C 0.812 175.411 174.600 -0.003 0.000 1.314 214 S CA 0.639 58.835 58.200 -0.007 0.000 0.992 214 S CB 0.604 63.799 63.200 -0.008 0.000 0.935 214 S HN 0.823 nan 8.310 nan 0.000 0.564 215 E N 0.875 121.077 120.200 0.004 0.000 2.051 215 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 215 E C 1.998 178.602 176.600 0.007 0.000 0.991 215 E CA 1.379 57.785 56.400 0.009 0.000 0.799 215 E CB -0.139 29.569 29.700 0.014 0.000 0.748 215 E HN 0.628 nan 8.360 nan 0.000 0.449 216 K N 0.565 120.968 120.400 0.004 0.000 2.228 216 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 216 K C 1.942 178.540 176.600 -0.004 0.000 1.051 216 K CA 0.701 56.990 56.287 0.004 0.000 0.960 216 K CB 0.089 32.590 32.500 0.003 0.000 0.743 216 K HN 0.152 nan 8.250 nan 0.000 0.458 217 E N 0.561 120.753 120.200 -0.012 0.000 2.106 217 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 217 E C 2.068 178.653 176.600 -0.025 0.000 0.984 217 E CA 0.997 57.383 56.400 -0.024 0.000 0.806 217 E CB 0.021 29.700 29.700 -0.035 0.000 0.750 217 E HN 0.116 nan 8.360 nan 0.000 0.458 218 S N 0.835 116.524 115.700 -0.020 0.000 2.356 218 S HA -0.218 4.251 4.470 -0.001 0.000 0.223 218 S C 1.838 176.422 174.600 -0.026 0.000 1.032 218 S CA 1.367 59.552 58.200 -0.024 0.000 1.005 218 S CB -0.123 63.071 63.200 -0.011 0.000 0.867 218 S HN 0.205 nan 8.310 nan 0.000 0.449 219 E N 0.746 120.944 120.200 -0.005 0.000 2.097 219 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 219 E C 2.364 178.966 176.600 0.004 0.000 1.000 219 E CA 1.222 57.626 56.400 0.008 0.000 0.804 219 E CB -0.338 29.377 29.700 0.024 0.000 0.740 219 E HN 0.665 nan 8.360 nan 0.000 0.454 220 A N 0.872 123.696 122.820 0.007 0.000 1.897 220 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 220 A C 2.159 179.773 177.584 0.050 0.000 1.181 220 A CA 0.809 52.861 52.037 0.025 0.000 0.620 220 A CB -0.427 18.582 19.000 0.014 0.000 0.821 220 A HN 0.110 nan 8.150 nan 0.000 0.443 221 L N -0.635 120.601 121.223 0.023 0.000 2.027 221 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 221 L C 2.587 179.453 176.870 -0.006 0.000 1.074 221 L CA 1.053 55.933 54.840 0.067 0.000 0.745 221 L CB -0.549 41.508 42.059 -0.002 0.000 0.898 221 L HN 0.370 nan 8.230 nan 0.000 0.433 222 L N -0.266 120.851 121.223 -0.177 0.000 2.046 222 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 222 L C 3.063 179.596 176.870 -0.561 0.000 1.077 222 L CA 1.371 55.876 54.840 -0.558 0.000 0.747 222 L CB -0.937 40.771 42.059 -0.585 0.000 0.896 222 L HN 0.378 nan 8.230 nan 0.000 0.432 223 S N -0.100 115.503 115.700 -0.162 0.000 2.419 223 S HA -0.269 4.200 4.470 -0.001 0.000 0.235 223 S C 1.883 176.531 174.600 0.079 0.000 1.019 223 S CA 1.700 59.909 58.200 0.015 0.000 0.982 223 S CB -0.513 nan 63.200 nan 0.000 0.789 223 S HN 0.363 nan 8.310 nan 0.000 0.490 224 F N 1.539 121.448 119.950 -0.068 0.000 2.179 224 F HA 0.185 4.712 4.527 -0.001 0.000 0.292 224 F C 1.801 177.594 175.800 -0.011 0.000 1.089 224 F CA 0.561 58.544 58.000 -0.029 0.000 1.295 224 F CB -0.452 38.539 39.000 -0.015 0.000 1.041 224 F HN 0.167 nan 8.300 nan 0.000 0.487 225 L N -0.674 120.347 121.223 -0.337 0.000 2.042 225 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 225 L C 2.451 179.238 176.870 -0.139 0.000 1.076 225 L CA 1.148 55.769 54.840 -0.365 0.000 0.749 225 L CB -0.970 40.952 42.059 -0.228 0.000 0.893 225 L HN 0.100 nan 8.230 nan 0.000 0.432 226 F N 0.152 120.049 119.950 -0.088 0.000 2.333 226 F HA -0.106 4.420 4.527 -0.001 0.000 0.300 226 F C 2.395 178.113 175.800 -0.138 0.000 1.083 226 F CA 0.708 58.661 58.000 -0.079 0.000 1.395 226 F CB -1.100 37.895 39.000 -0.008 0.000 1.056 226 F HN 0.031 nan 8.300 nan 0.000 0.529 227 A N -1.265 121.569 122.820 0.023 0.000 1.924 227 A HA -0.076 4.244 4.320 -0.001 0.000 0.211 227 A C 1.967 179.459 177.584 -0.154 0.000 1.198 227 A CA 0.840 52.847 52.037 -0.050 0.000 0.657 227 A CB -0.979 18.025 19.000 0.007 0.000 0.852 227 A HN 0.361 nan 8.150 nan 0.000 0.454 228 H N 1.315 120.158 119.070 -0.379 0.000 2.390 228 H HA -0.175 4.381 4.556 -0.001 0.000 0.298 228 H C 1.606 176.813 175.328 -0.202 0.000 1.106 228 H CA 2.171 57.971 56.048 -0.413 0.000 1.297 228 H CB -0.322 28.954 29.762 -0.808 0.000 1.375 228 H HN 0.533 nan 8.280 nan 0.000 0.509 229 I N -0.859 119.564 120.570 -0.246 0.000 3.291 229 I HA 0.007 4.177 4.170 -0.001 0.000 0.279 229 I C 1.728 177.532 176.117 -0.522 0.000 1.294 229 I CA 1.343 62.474 61.300 -0.281 0.000 1.428 229 I CB -0.803 37.050 38.000 -0.244 0.000 1.070 229 I HN 0.312 nan 8.210 nan 0.000 0.478 230 T N -2.339 111.878 114.554 -0.563 0.000 3.144 230 T HA 0.139 4.489 4.350 -0.001 0.000 0.249 230 T C 0.753 175.200 174.700 -0.423 0.000 1.089 230 T CA -0.424 61.309 62.100 -0.611 0.000 0.989 230 T CB -0.471 68.128 68.868 -0.449 0.000 0.992 230 T HN 0.378 nan 8.240 nan 0.000 0.540 231 K N 2.202 122.299 120.400 -0.504 0.000 2.412 231 K HA 0.159 4.479 4.320 -0.001 0.000 0.284 231 K C -1.816 174.460 176.600 -0.540 0.000 1.046 231 K CA -1.911 54.007 56.287 -0.614 0.000 0.999 231 K CB 0.827 32.675 32.500 -1.086 0.000 0.941 231 K HN -0.066 nan 8.250 nan 0.000 0.474 232 P HA -0.269 nan 4.420 nan 0.000 0.217 232 P C 0.389 177.584 177.300 -0.175 0.000 1.162 232 P CA 1.501 64.482 63.100 -0.199 0.000 0.901 232 P CB 0.111 31.724 31.700 -0.145 0.000 0.793 233 E N -0.962 119.071 120.200 -0.278 0.000 2.501 233 E HA -0.153 4.197 4.350 -0.001 0.000 0.203 233 E C 1.441 178.014 176.600 -0.045 0.000 1.072 233 E CA 0.985 57.288 56.400 -0.162 0.000 0.885 233 E CB -1.237 28.340 29.700 -0.206 0.000 0.813 233 E HN 0.464 nan 8.360 nan 0.000 0.556 234 F N 1.063 120.881 119.950 -0.220 0.000 2.721 234 F HA 0.113 4.640 4.527 -0.001 0.000 0.301 234 F C 1.337 177.103 175.800 -0.056 0.000 1.096 234 F CA -0.673 57.194 58.000 -0.222 0.000 1.308 234 F CB 0.527 39.358 39.000 -0.282 0.000 1.086 234 F HN -0.024 nan 8.300 nan 0.000 0.587 235 Q N 0.206 120.110 119.800 0.173 0.000 2.496 235 Q HA 0.638 4.977 4.340 -0.001 0.000 0.286 235 Q C -1.510 174.629 176.000 0.232 0.000 1.103 235 Q CA -0.878 55.057 55.803 0.220 0.000 0.813 235 Q CB 3.132 31.996 28.738 0.210 0.000 1.444 235 Q HN -0.069 nan 8.270 nan 0.000 0.443 236 V N 0.409 120.508 119.914 0.308 0.000 2.656 236 V HA 0.614 4.733 4.120 -0.001 0.000 0.307 236 V C -1.306 174.996 176.094 0.346 0.000 1.051 236 V CA -0.732 61.745 62.300 0.295 0.000 0.893 236 V CB 1.979 34.005 31.823 0.338 0.000 0.999 236 V HN 0.835 nan 8.190 nan 0.000 0.426 237 R N 6.275 126.907 120.500 0.219 0.000 2.445 237 R HA 0.417 4.757 4.340 -0.001 0.000 0.308 237 R C -1.548 174.800 176.300 0.079 0.000 0.961 237 R CA -0.648 55.563 56.100 0.185 0.000 0.862 237 R CB 1.280 31.630 30.300 0.083 0.000 1.144 237 R HN 0.808 nan 8.270 nan 0.000 0.447 238 W N 6.394 127.609 121.300 -0.142 0.000 2.532 238 W HA 0.381 5.040 4.660 -0.001 0.000 0.321 238 W C -1.097 175.147 176.519 -0.458 0.000 1.037 238 W CA -0.983 56.060 57.345 -0.503 0.000 1.220 238 W CB 1.403 30.290 29.460 -0.954 0.000 1.361 238 W HN 0.533 nan 8.180 nan 0.000 0.468 239 R N 4.965 124.884 120.500 -0.969 0.000 2.221 239 R HA 0.182 4.522 4.340 -0.001 0.000 0.327 239 R C -0.657 175.315 176.300 -0.547 0.000 1.033 239 R CA -0.352 55.425 56.100 -0.539 0.000 0.887 239 R CB 0.616 30.657 30.300 -0.432 0.000 1.057 239 R HN 0.443 nan 8.270 nan 0.000 0.455 240 W N 2.922 124.283 121.300 0.101 0.000 2.184 240 W HA 0.178 4.838 4.660 -0.001 0.000 0.338 240 W C 0.270 176.885 176.519 0.160 0.000 1.257 240 W CA -0.031 57.498 57.345 0.306 0.000 1.243 240 W CB 0.757 30.388 29.460 0.285 0.000 1.122 240 W HN 0.293 nan 8.180 nan 0.000 0.585 241 Q N 2.241 122.370 119.800 0.549 0.000 2.315 241 Q HA 0.266 4.605 4.340 -0.001 0.000 0.273 241 Q C -2.407 173.770 176.000 0.295 0.000 1.053 241 Q CA -2.335 53.654 55.803 0.309 0.000 0.817 241 Q CB 2.174 31.047 28.738 0.226 0.000 1.326 241 Q HN 0.002 nan 8.270 nan 0.000 0.423 242 P HA -0.202 nan 4.420 nan 0.000 0.265 242 P C -0.859 176.524 177.300 0.138 0.000 1.167 242 P CA 0.604 63.775 63.100 0.118 0.000 0.760 242 P CB 0.296 32.039 31.700 0.072 0.000 0.783 243 N N 0.524 119.286 118.700 0.104 0.000 2.586 243 N HA -0.210 4.530 4.740 -0.001 0.000 0.282 243 N C -0.655 174.959 175.510 0.174 0.000 1.171 243 N CA 1.208 54.323 53.050 0.109 0.000 0.733 243 N CB -0.918 37.620 38.487 0.085 0.000 0.910 243 N HN 0.519 nan 8.380 nan 0.000 0.548 244 D N 0.689 121.225 120.400 0.227 0.000 2.756 244 D HA 0.539 5.179 4.640 -0.001 0.000 0.226 244 D C -0.562 175.920 176.300 0.303 0.000 1.186 244 D CA -0.449 53.742 54.000 0.319 0.000 0.845 244 D CB 1.338 42.464 40.800 0.543 0.000 1.610 244 D HN 0.062 nan 8.370 nan 0.000 0.465 245 I N 1.392 122.100 120.570 0.230 0.000 2.493 245 I HA 0.691 4.861 4.170 -0.001 0.000 0.298 245 I C -0.285 175.887 176.117 0.092 0.000 0.998 245 I CA -0.867 60.533 61.300 0.167 0.000 1.137 245 I CB 1.232 39.289 38.000 0.095 0.000 1.310 245 I HN 0.484 nan 8.210 nan 0.000 0.445 246 A N 7.695 130.572 122.820 0.095 0.000 2.385 246 A HA 0.796 5.116 4.320 -0.001 0.000 0.290 246 A C -0.907 176.614 177.584 -0.104 0.000 1.094 246 A CA -0.412 51.539 52.037 -0.142 0.000 0.729 246 A CB 0.942 20.019 19.000 0.129 0.000 1.194 246 A HN 0.574 nan 8.150 nan 0.000 0.442 247 I N 2.210 122.604 120.570 -0.293 0.000 2.433 247 I HA 0.682 4.852 4.170 -0.001 0.000 0.292 247 I C -0.584 175.362 176.117 -0.285 0.000 1.001 247 I CA -0.505 60.612 61.300 -0.305 0.000 1.119 247 I CB 1.629 39.460 38.000 -0.281 0.000 1.289 247 I HN 0.890 nan 8.210 nan 0.000 0.438 248 W N 4.937 126.041 121.300 -0.327 0.000 3.083 248 W HA 0.535 5.194 4.660 -0.001 0.000 0.333 248 W C -1.429 175.010 176.519 -0.133 0.000 1.217 248 W CA -0.967 56.204 57.345 -0.290 0.000 1.170 248 W CB 0.521 29.794 29.460 -0.312 0.000 1.437 248 W HN 0.271 nan 8.180 nan 0.000 0.557 249 D N 1.824 122.327 120.400 0.171 0.000 2.316 249 D HA 0.059 4.699 4.640 -0.001 0.000 0.245 249 D C 0.052 176.576 176.300 0.373 0.000 1.171 249 D CA 0.117 54.196 54.000 0.131 0.000 0.856 249 D CB 0.948 41.819 40.800 0.118 0.000 1.090 249 D HN 0.648 nan 8.370 nan 0.000 0.476 250 N N 2.785 121.658 118.700 0.289 0.000 2.398 250 N HA 0.039 4.779 4.740 -0.001 0.000 0.188 250 N C 1.146 176.855 175.510 0.332 0.000 1.122 250 N CA 0.252 53.569 53.050 0.444 0.000 0.866 250 N CB 0.234 38.940 38.487 0.365 0.000 0.970 250 N HN 0.288 nan 8.380 nan 0.000 0.462 251 R N -0.914 119.699 120.500 0.188 0.000 2.254 251 R HA 0.119 4.458 4.340 -0.001 0.000 0.195 251 R C 0.585 176.983 176.300 0.164 0.000 0.957 251 R CA 0.837 56.974 56.100 0.062 0.000 1.024 251 R CB 0.592 30.759 30.300 -0.222 0.000 0.952 251 R HN 0.203 nan 8.270 nan 0.000 0.484 252 V N -2.695 117.370 119.914 0.252 0.000 3.157 252 V HA 0.311 4.431 4.120 -0.001 0.000 0.361 252 V C -0.352 175.898 176.094 0.259 0.000 1.421 252 V CA -0.334 62.116 62.300 0.250 0.000 1.213 252 V CB 0.292 32.236 31.823 0.203 0.000 1.164 252 V HN 0.149 nan 8.190 nan 0.000 0.559 253 T N -2.788 111.959 114.554 0.322 0.000 2.754 253 T HA 0.777 5.126 4.350 -0.001 0.000 0.296 253 T C -1.089 173.795 174.700 0.307 0.000 1.205 253 T CA -0.562 61.728 62.100 0.316 0.000 1.009 253 T CB 2.873 71.976 68.868 0.392 0.000 1.368 253 T HN 0.391 nan 8.240 nan 0.000 0.509 254 Q N 0.116 120.081 119.800 0.274 0.000 2.418 254 Q HA 0.456 4.795 4.340 -0.001 0.000 0.282 254 Q C -1.314 174.736 176.000 0.083 0.000 1.044 254 Q CA -1.059 54.827 55.803 0.138 0.000 0.813 254 Q CB 2.358 31.221 28.738 0.208 0.000 1.428 254 Q HN 0.931 nan 8.270 nan 0.000 0.402 255 H N -0.508 118.330 119.070 -0.387 0.000 2.907 255 H HA 0.613 5.168 4.556 -0.001 0.000 0.361 255 H C -1.703 173.086 175.328 -0.898 0.000 1.194 255 H CA -0.849 54.715 56.048 -0.808 0.000 1.152 255 H CB 1.768 30.546 29.762 -1.641 0.000 1.867 255 H HN 0.706 nan 8.280 nan 0.000 0.561 256 Y N 0.270 119.958 120.300 -1.021 0.000 2.441 256 Y HA 0.544 5.094 4.550 -0.001 0.000 0.334 256 Y C -1.732 173.834 175.900 -0.557 0.000 1.061 256 Y CA -0.714 56.784 58.100 -1.003 0.000 1.032 256 Y CB 1.827 39.191 38.460 -1.828 0.000 1.266 256 Y HN 1.003 nan 8.280 nan 0.000 0.441 257 A N 5.214 127.849 122.820 -0.309 0.000 2.277 257 A HA 0.505 4.825 4.320 -0.001 0.000 0.318 257 A C -0.774 176.772 177.584 -0.065 0.000 1.339 257 A CA -0.829 51.170 52.037 -0.065 0.000 0.875 257 A CB -0.076 18.917 19.000 -0.011 0.000 1.158 257 A HN 0.822 nan 8.150 nan 0.000 0.514 258 N N 1.078 119.861 118.700 0.139 0.000 2.292 258 N HA 0.279 5.019 4.740 -0.001 0.000 0.242 258 N C 0.095 175.588 175.510 -0.029 0.000 1.243 258 N CA 1.193 54.318 53.050 0.124 0.000 0.851 258 N CB 0.542 39.131 38.487 0.170 0.000 1.093 258 N HN 0.756 nan 8.380 nan 0.000 0.450 259 A N 1.606 124.325 122.820 -0.168 0.000 2.664 259 A HA 0.339 4.659 4.320 -0.001 0.000 0.338 259 A C -0.611 176.742 177.584 -0.384 0.000 1.280 259 A CA -0.635 51.150 52.037 -0.419 0.000 0.809 259 A CB -0.057 18.758 19.000 -0.308 0.000 1.114 259 A HN 0.708 nan 8.150 nan 0.000 0.479 260 D N 0.122 120.227 120.400 -0.491 0.000 2.783 260 D HA 0.002 4.641 4.640 -0.001 0.000 0.306 260 D C -0.192 176.037 176.300 -0.118 0.000 1.633 260 D CA 0.114 53.981 54.000 -0.222 0.000 0.796 260 D CB -1.071 39.693 40.800 -0.060 0.000 1.230 260 D HN 0.513 nan 8.370 nan 0.000 0.441 261 Y N -1.408 118.899 120.300 0.012 0.000 2.426 261 Y HA 0.460 5.010 4.550 -0.001 0.000 0.249 261 Y C 0.447 176.355 175.900 0.013 0.000 1.103 261 Y CA -0.946 57.164 58.100 0.016 0.000 1.256 261 Y CB -0.100 38.374 38.460 0.023 0.000 1.208 261 Y HN -0.205 nan 8.280 nan 0.000 0.519 262 L N 3.285 124.553 121.223 0.074 0.000 2.483 262 L HA 0.175 4.515 4.340 -0.001 0.000 0.275 262 L C -1.417 175.490 176.870 0.062 0.000 1.220 262 L CA -1.518 53.380 54.840 0.097 0.000 0.833 262 L CB 0.103 42.162 42.059 0.000 0.000 1.102 262 L HN 0.022 nan 8.230 nan 0.000 0.490 263 P HA 0.015 nan 4.420 nan 0.000 0.247 263 P C -0.200 177.166 177.300 0.109 0.000 1.225 263 P CA 0.271 63.419 63.100 0.080 0.000 0.768 263 P CB 0.194 31.925 31.700 0.052 0.000 1.020 264 Q N 0.353 120.232 119.800 0.131 0.000 2.535 264 Q HA 0.124 4.464 4.340 -0.001 0.000 0.228 264 Q C 0.467 176.549 176.000 0.137 0.000 1.062 264 Q CA 0.029 55.901 55.803 0.116 0.000 0.967 264 Q CB 0.741 29.545 28.738 0.110 0.000 1.273 264 Q HN 0.087 nan 8.270 nan 0.000 0.554 265 R N 0.855 121.393 120.500 0.062 0.000 2.460 265 R HA 0.435 4.774 4.340 -0.001 0.000 0.303 265 R C -1.067 175.183 176.300 -0.084 0.000 0.968 265 R CA -0.472 55.656 56.100 0.048 0.000 0.889 265 R CB 1.131 31.455 30.300 0.040 0.000 1.123 265 R HN 0.564 nan 8.270 nan 0.000 0.455 266 R N 5.036 125.446 120.500 -0.151 0.000 2.561 266 R HA 0.464 4.803 4.340 -0.001 0.000 0.297 266 R C -1.236 174.958 176.300 -0.178 0.000 0.969 266 R CA -0.552 55.364 56.100 -0.307 0.000 0.879 266 R CB 1.295 31.147 30.300 -0.747 0.000 1.178 266 R HN 0.606 nan 8.270 nan 0.000 0.445 267 I N 5.460 125.922 120.570 -0.180 0.000 2.439 267 I HA 0.376 4.545 4.170 -0.001 0.000 0.285 267 I C -0.714 175.277 176.117 -0.210 0.000 1.021 267 I CA -0.759 60.453 61.300 -0.147 0.000 1.091 267 I CB 1.854 39.779 38.000 -0.126 0.000 1.242 267 I HN 0.425 nan 8.210 nan 0.000 0.439 268 M N 4.966 124.468 119.600 -0.164 0.000 2.465 268 M HA 0.488 4.968 4.480 -0.001 0.000 0.316 268 M C -0.723 175.595 176.300 0.030 0.000 1.121 268 M CA -0.470 54.732 55.300 -0.163 0.000 0.934 268 M CB 1.937 34.419 32.600 -0.198 0.000 1.692 268 M HN 0.518 nan 8.290 nan 0.000 0.444 269 H N 0.819 119.855 119.070 -0.057 0.000 2.569 269 H HA 0.711 5.266 4.556 -0.001 0.000 0.357 269 H C -0.634 174.706 175.328 0.019 0.000 1.153 269 H CA -0.875 55.169 56.048 -0.007 0.000 1.193 269 H CB 2.795 32.562 29.762 0.008 0.000 1.602 269 H HN 0.497 nan 8.280 nan 0.000 0.523 270 R N 1.842 122.431 120.500 0.147 0.000 2.584 270 R HA 0.620 4.960 4.340 -0.001 0.000 0.276 270 R C -2.045 174.306 176.300 0.084 0.000 1.046 270 R CA -0.726 55.447 56.100 0.121 0.000 0.906 270 R CB 1.745 32.143 30.300 0.163 0.000 1.215 270 R HN 0.643 nan 8.270 nan 0.000 0.449 271 A N 2.079 124.927 122.820 0.046 0.000 2.317 271 A HA 0.590 4.909 4.320 -0.001 0.000 0.327 271 A C -0.843 176.746 177.584 0.008 0.000 1.178 271 A CA -0.563 51.495 52.037 0.035 0.000 0.817 271 A CB 1.706 20.722 19.000 0.027 0.000 1.189 271 A HN 0.653 nan 8.150 nan 0.000 0.489 272 T N 3.618 118.205 114.554 0.056 0.000 3.060 272 T HA 0.365 4.715 4.350 -0.001 0.000 0.367 272 T C -0.030 174.698 174.700 0.047 0.000 1.229 272 T CA 0.004 62.134 62.100 0.050 0.000 1.104 272 T CB -0.392 68.571 68.868 0.159 0.000 1.083 272 T HN 0.489 nan 8.240 nan 0.000 0.524 273 I N 3.632 124.194 120.570 -0.014 0.000 2.668 273 I HA 0.094 4.263 4.170 -0.001 0.000 0.285 273 I C 0.691 176.816 176.117 0.013 0.000 1.168 273 I CA -0.468 60.842 61.300 0.017 0.000 1.424 273 I CB 0.367 38.361 38.000 -0.010 0.000 1.377 273 I HN 0.273 nan 8.210 nan 0.000 0.560 274 L N 6.135 127.384 121.223 0.044 0.000 2.466 274 L HA 0.635 4.974 4.340 -0.001 0.000 0.257 274 L C 0.390 177.266 176.870 0.011 0.000 1.189 274 L CA 0.362 55.218 54.840 0.026 0.000 0.813 274 L CB 1.152 43.245 42.059 0.056 0.000 1.118 274 L HN 0.775 nan 8.230 nan 0.000 0.471 275 G N 1.651 110.442 108.800 -0.014 0.000 2.975 275 G HA2 0.424 4.384 3.960 -0.001 0.000 0.291 275 G HA3 0.424 4.384 3.960 -0.001 0.000 0.291 275 G C -1.019 173.866 174.900 -0.025 0.000 1.334 275 G CA -0.216 44.872 45.100 -0.020 0.000 0.843 275 G HN 0.680 nan 8.290 nan 0.000 0.548 276 D N -0.761 119.620 120.400 -0.032 0.000 2.475 276 D HA 0.214 4.854 4.640 -0.001 0.000 0.286 276 D C -0.262 176.021 176.300 -0.028 0.000 1.205 276 D CA -0.525 53.462 54.000 -0.022 0.000 1.092 276 D CB 0.725 41.519 40.800 -0.010 0.000 1.147 276 D HN 0.336 nan 8.370 nan 0.000 0.575 277 K N 0.603 121.004 120.400 0.000 0.000 2.284 277 K HA 0.299 4.619 4.320 -0.001 0.000 0.287 277 K C -2.426 174.219 176.600 0.075 0.000 1.081 277 K CA -1.539 54.766 56.287 0.030 0.000 0.910 277 K CB 0.660 33.184 32.500 0.041 0.000 1.088 277 K HN 0.073 nan 8.250 nan 0.000 0.478 278 P HA 0.015 nan 4.420 nan 0.000 0.266 278 P C -1.007 176.348 177.300 0.092 0.000 1.195 278 P CA 0.153 63.140 63.100 -0.188 0.000 0.768 278 P CB 0.241 31.591 31.700 -0.583 0.000 0.838 279 F N 0.944 120.825 119.950 -0.114 0.000 2.789 279 F HA 0.709 5.235 4.527 -0.001 0.000 0.319 279 F C -2.039 173.800 175.800 0.066 0.000 1.168 279 F CA -1.353 56.648 58.000 0.002 0.000 0.934 279 F CB 1.108 40.099 39.000 -0.014 0.000 1.375 279 F HN 0.205 nan 8.300 nan 0.000 0.480 280 Y N 1.673 121.956 120.300 -0.028 0.000 2.462 280 Y HA 0.759 5.309 4.550 -0.001 0.000 0.346 280 Y C -1.125 174.833 175.900 0.096 0.000 0.976 280 Y CA -1.259 56.772 58.100 -0.116 0.000 1.044 280 Y CB 1.812 40.260 38.460 -0.020 0.000 1.230 280 Y HN 0.961 nan 8.280 nan 0.000 0.455 281 R N 4.394 124.328 120.500 -0.943 0.000 2.566 281 R HA 0.789 5.129 4.340 -0.001 0.000 0.271 281 R C -1.187 174.654 176.300 -0.765 0.000 1.071 281 R CA -0.449 55.302 56.100 -0.582 0.000 0.915 281 R CB 1.424 31.698 30.300 -0.042 0.000 1.228 281 R HN 0.918 nan 8.270 nan 0.000 0.449 282 A N 0.000 122.551 122.820 -0.449 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 282 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 282 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486