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 1tex_1_C DATA FIRST_RESID 4 DATA SEQUENCE HPTAYLVLAS QRSGSTLLVE SLRATGVAGE PQEFFQYLPN TSMSPQPREW DATA SEQUENCE FADVEDQSIL RLLDPLIEGK PDLAPATIWR DYIQTVGRTP NGVWGGKLMW DATA SEQUENCE NQTPLLVQRA KDLPDRSGSG LLSAIRDVVG SDPVLIHIHR PDVVSQAVSF DATA SEQUENCE WRAVQTRVWR XXXXXXXXXX AEYHAGAIAH VITMLRAQEE GWRAWFTEEN DATA SEQUENCE VEPIDVDYPY LWRNLTEVVG TVLEALGQDP RLAPKPXXXX XXXXXXDEWV DATA SEQUENCE ERYRRDAQRD GLPL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.355 175.328 0.045 0.000 0.993 4 H CA 0.000 56.068 56.048 0.033 0.000 1.023 4 H CB 0.000 29.779 29.762 0.029 0.000 1.292 5 P HA 0.207 nan 4.420 nan 0.000 0.263 5 P C 0.959 178.320 177.300 0.101 0.000 1.195 5 P CA 0.813 63.961 63.100 0.080 0.000 0.762 5 P CB 0.945 32.702 31.700 0.095 0.000 0.799 6 T N -0.691 113.926 114.554 0.104 0.000 3.214 6 T HA 0.623 4.977 4.350 0.005 0.000 0.264 6 T C 0.260 175.072 174.700 0.187 0.000 1.012 6 T CA -0.262 61.911 62.100 0.122 0.000 0.901 6 T CB -0.168 68.748 68.868 0.081 0.000 1.070 6 T HN 0.585 nan 8.240 nan 0.000 0.561 7 A N 0.981 123.943 122.820 0.236 0.000 2.597 7 A HA 0.717 5.040 4.320 0.005 0.000 0.292 7 A C -1.747 176.085 177.584 0.413 0.000 1.057 7 A CA -1.357 50.886 52.037 0.343 0.000 0.674 7 A CB 1.010 20.164 19.000 0.257 0.000 1.278 7 A HN 0.700 nan 8.150 nan 0.000 0.416 8 Y N -1.303 119.193 120.300 0.327 0.000 2.625 8 Y HA 0.844 5.397 4.550 0.005 0.000 0.338 8 Y C -1.654 174.450 175.900 0.340 0.000 1.123 8 Y CA -1.423 56.831 58.100 0.257 0.000 1.046 8 Y CB 1.532 40.088 38.460 0.160 0.000 1.299 8 Y HN 0.617 nan 8.280 nan 0.000 0.464 9 L N 3.233 124.696 121.223 0.400 0.000 2.404 9 L HA 0.496 4.839 4.340 0.005 0.000 0.272 9 L C -1.153 175.915 176.870 0.329 0.000 0.980 9 L CA -1.237 53.802 54.840 0.331 0.000 0.836 9 L CB 2.060 44.330 42.059 0.351 0.000 1.238 9 L HN 0.672 nan 8.230 nan 0.000 0.408 10 V N 5.220 125.320 119.914 0.310 0.000 2.415 10 V HA 0.087 4.210 4.120 0.005 0.000 0.267 10 V C 0.187 176.396 176.094 0.192 0.000 1.042 10 V CA -0.220 62.223 62.300 0.238 0.000 1.000 10 V CB 0.906 32.863 31.823 0.224 0.000 1.015 10 V HN 0.361 nan 8.190 nan 0.000 0.478 11 L N 5.321 126.601 121.223 0.096 0.000 2.292 11 L HA 0.861 5.204 4.340 0.005 0.000 0.284 11 L C 0.357 177.232 176.870 0.009 0.000 1.065 11 L CA 0.694 55.471 54.840 -0.105 0.000 0.806 11 L CB 0.871 42.566 42.059 -0.606 0.000 1.175 11 L HN 0.904 nan 8.230 nan 0.000 0.431 12 A N 2.036 125.051 122.820 0.324 0.000 4.047 12 A HA 0.850 5.173 4.320 0.005 0.000 0.273 12 A C -0.944 177.009 177.584 0.616 0.000 1.016 12 A CA 0.245 52.545 52.037 0.439 0.000 0.565 12 A CB 0.620 19.785 19.000 0.275 0.000 1.701 12 A HN 0.766 nan 8.150 nan 0.000 0.814 13 S N -1.322 114.625 115.700 0.412 0.000 2.643 13 S HA 0.627 5.101 4.470 0.005 0.000 0.270 13 S C -1.506 173.261 174.600 0.279 0.000 1.166 13 S CA -0.631 57.793 58.200 0.374 0.000 0.815 13 S CB 1.087 64.510 63.200 0.370 0.000 1.139 13 S HN 0.799 nan 8.310 nan 0.000 0.472 14 Q N 1.115 121.101 119.800 0.309 0.000 2.297 14 Q HA 0.579 4.922 4.340 0.005 0.000 0.267 14 Q C -0.019 176.160 176.000 0.298 0.000 1.006 14 Q CA 0.177 56.168 55.803 0.314 0.000 0.896 14 Q CB 0.231 29.223 28.738 0.424 0.000 1.186 14 Q HN 0.573 nan 8.270 nan 0.000 0.392 15 R N 0.737 121.359 120.500 0.203 0.000 3.527 15 R HA -0.139 4.204 4.340 0.005 0.000 0.288 15 R C -0.052 176.232 176.300 -0.026 0.000 1.146 15 R CA 1.017 57.184 56.100 0.112 0.000 0.778 15 R CB -2.476 27.928 30.300 0.173 0.000 1.289 15 R HN 0.846 nan 8.270 nan 0.000 0.454 16 S N -2.625 113.050 115.700 -0.042 0.000 2.540 16 S HA 0.329 4.802 4.470 0.005 0.000 0.218 16 S C 1.325 175.734 174.600 -0.317 0.000 0.977 16 S CA 1.046 59.187 58.200 -0.100 0.000 0.918 16 S CB 1.222 64.460 63.200 0.063 0.000 0.806 16 S HN 0.974 nan 8.310 nan 0.000 0.496 17 G N 1.594 110.168 108.800 -0.377 0.000 2.213 17 G HA2 -0.338 3.625 3.960 0.005 0.000 0.226 17 G HA3 -0.338 3.625 3.960 0.005 0.000 0.226 17 G C 1.121 176.005 174.900 -0.027 0.000 0.992 17 G CA 0.649 45.538 45.100 -0.352 0.000 0.632 17 G HN 1.261 nan 8.290 nan 0.000 0.511 18 S N 0.074 115.777 115.700 0.005 0.000 2.474 18 S HA -0.006 4.467 4.470 0.005 0.000 0.235 18 S C 2.073 176.708 174.600 0.059 0.000 0.997 18 S CA 2.271 60.507 58.200 0.060 0.000 0.949 18 S CB -0.470 62.787 63.200 0.095 0.000 0.766 18 S HN 0.576 nan 8.310 nan 0.000 0.517 19 T N 2.405 116.983 114.554 0.040 0.000 2.951 19 T HA 0.207 4.560 4.350 0.005 0.000 0.268 19 T C 1.633 176.362 174.700 0.048 0.000 1.073 19 T CA 0.807 62.929 62.100 0.038 0.000 1.134 19 T CB -0.304 68.583 68.868 0.032 0.000 0.884 19 T HN 0.294 nan 8.240 nan 0.000 0.479 20 L N 0.597 121.860 121.223 0.066 0.000 1.994 20 L HA -0.023 4.320 4.340 0.005 0.000 0.208 20 L C 2.524 179.437 176.870 0.071 0.000 1.071 20 L CA 1.213 56.104 54.840 0.084 0.000 0.745 20 L CB -0.545 41.601 42.059 0.145 0.000 0.892 20 L HN 0.265 nan 8.230 nan 0.000 0.431 21 L N -0.608 120.660 121.223 0.076 0.000 1.997 21 L HA -0.295 4.049 4.340 0.005 0.000 0.216 21 L C 2.520 179.421 176.870 0.052 0.000 1.074 21 L CA 1.676 56.552 54.840 0.059 0.000 0.763 21 L CB -0.170 41.925 42.059 0.061 0.000 0.890 21 L HN 0.097 nan 8.230 nan 0.000 0.434 22 V N -0.433 119.520 119.914 0.065 0.000 2.379 22 V HA -0.190 3.933 4.120 0.005 0.000 0.245 22 V C 2.508 178.632 176.094 0.050 0.000 1.044 22 V CA 1.393 63.740 62.300 0.080 0.000 1.036 22 V CB -0.234 31.639 31.823 0.083 0.000 0.664 22 V HN 0.447 nan 8.190 nan 0.000 0.453 23 E N -0.226 119.993 120.200 0.032 0.000 2.085 23 E HA -0.187 4.166 4.350 0.005 0.000 0.194 23 E C 2.451 179.063 176.600 0.020 0.000 0.994 23 E CA 1.627 58.038 56.400 0.019 0.000 0.801 23 E CB -0.627 29.084 29.700 0.018 0.000 0.743 23 E HN 0.496 nan 8.360 nan 0.000 0.453 24 S N 0.158 115.872 115.700 0.024 0.000 2.356 24 S HA -0.104 4.370 4.470 0.005 0.000 0.223 24 S C 1.809 176.415 174.600 0.011 0.000 1.032 24 S CA 0.467 58.677 58.200 0.017 0.000 1.005 24 S CB -0.101 63.110 63.200 0.018 0.000 0.867 24 S HN 0.087 nan 8.310 nan 0.000 0.449 25 L N 2.047 123.277 121.223 0.012 0.000 2.013 25 L HA -0.100 4.243 4.340 0.005 0.000 0.212 25 L C 2.477 179.365 176.870 0.031 0.000 1.073 25 L CA 1.799 56.643 54.840 0.006 0.000 0.753 25 L CB -1.398 40.671 42.059 0.016 0.000 0.890 25 L HN 0.358 nan 8.230 nan 0.000 0.432 26 R N -0.518 120.005 120.500 0.038 0.000 2.103 26 R HA -0.191 4.152 4.340 0.005 0.000 0.242 26 R C 2.093 178.402 176.300 0.014 0.000 1.142 26 R CA 1.635 57.750 56.100 0.025 0.000 0.960 26 R CB -0.179 30.125 30.300 0.006 0.000 0.858 26 R HN 0.361 nan 8.270 nan 0.000 0.439 27 A N -0.311 122.515 122.820 0.011 0.000 2.070 27 A HA -0.123 4.201 4.320 0.005 0.000 0.220 27 A C 2.096 179.684 177.584 0.007 0.000 1.159 27 A CA 1.810 53.851 52.037 0.007 0.000 0.656 27 A CB -0.732 18.272 19.000 0.006 0.000 0.800 27 A HN 0.453 nan 8.150 nan 0.000 0.453 28 T N -1.033 113.526 114.554 0.008 0.000 2.699 28 T HA 0.070 4.423 4.350 0.005 0.000 0.268 28 T C 1.608 176.315 174.700 0.011 0.000 1.036 28 T CA 2.512 64.616 62.100 0.008 0.000 1.147 28 T CB -0.451 68.421 68.868 0.006 0.000 0.862 28 T HN 1.536 nan 8.240 nan 0.000 0.446 29 G N -0.941 107.868 108.800 0.015 0.000 2.176 29 G HA2 -0.227 3.737 3.960 0.005 0.000 0.253 29 G HA3 -0.227 3.737 3.960 0.005 0.000 0.253 29 G C 0.862 175.775 174.900 0.022 0.000 0.979 29 G CA 0.430 45.539 45.100 0.015 0.000 0.641 29 G HN 0.538 nan 8.290 nan 0.000 0.530 30 V N -0.771 119.161 119.914 0.031 0.000 3.426 30 V HA 0.653 4.776 4.120 0.005 0.000 0.271 30 V C 1.672 177.806 176.094 0.067 0.000 1.530 30 V CA 1.614 63.937 62.300 0.039 0.000 1.021 30 V CB 0.522 32.361 31.823 0.027 0.000 0.824 30 V HN 0.980 nan 8.190 nan 0.000 0.432 31 A N -0.156 122.713 122.820 0.082 0.000 3.369 31 A HA 0.839 5.162 4.320 0.005 0.000 0.186 31 A C 1.022 178.710 177.584 0.173 0.000 1.849 31 A CA 0.427 52.568 52.037 0.173 0.000 0.881 31 A CB -0.505 18.575 19.000 0.133 0.000 1.850 31 A HN 0.379 nan 8.150 nan 0.000 0.656 32 G N -1.635 107.288 108.800 0.206 0.000 2.882 32 G HA2 0.502 4.465 3.960 0.005 0.000 0.164 32 G HA3 0.502 4.465 3.960 0.005 0.000 0.164 32 G C -0.713 174.142 174.900 -0.075 0.000 1.429 32 G CA -0.157 44.925 45.100 -0.029 0.000 1.059 32 G HN 0.417 nan 8.290 nan 0.000 0.581 33 E N 1.676 121.771 120.200 -0.174 0.000 3.303 33 E HA 0.279 4.632 4.350 0.005 0.000 0.215 33 E C -2.432 174.038 176.600 -0.216 0.000 1.181 33 E CA -1.708 54.613 56.400 -0.131 0.000 0.998 33 E CB 1.485 31.137 29.700 -0.080 0.000 1.312 33 E HN 0.217 nan 8.360 nan 0.000 0.412 34 P HA 0.071 nan 4.420 nan 0.000 0.271 34 P C -0.107 176.910 177.300 -0.470 0.000 1.216 34 P CA -0.065 62.809 63.100 -0.376 0.000 0.771 34 P CB 1.246 32.812 31.700 -0.224 0.000 0.864 35 Q N 1.209 120.471 119.800 -0.897 0.000 2.544 35 Q HA 0.259 4.603 4.340 0.005 0.000 0.291 35 Q C -0.144 175.374 176.000 -0.804 0.000 1.068 35 Q CA -0.750 54.469 55.803 -0.972 0.000 0.785 35 Q CB 1.639 29.455 28.738 -1.538 0.000 1.481 35 Q HN 0.451 nan 8.270 nan 0.000 0.430 36 E N 1.684 121.590 120.200 -0.491 0.000 2.222 36 E HA 0.059 4.412 4.350 0.005 0.000 0.312 36 E C 0.147 176.526 176.600 -0.369 0.000 1.263 36 E CA -0.018 56.193 56.400 -0.315 0.000 1.356 36 E CB -0.414 29.153 29.700 -0.221 0.000 1.180 36 E HN 0.361 nan 8.360 nan 0.000 0.494 37 F N -0.377 119.398 119.950 -0.293 0.000 2.449 37 F HA -0.148 4.383 4.527 0.006 0.000 0.299 37 F C 1.126 176.700 175.800 -0.377 0.000 1.092 37 F CA 0.818 58.583 58.000 -0.391 0.000 1.446 37 F CB -0.173 38.389 39.000 -0.730 0.000 1.084 37 F HN 0.341 nan 8.300 nan 0.000 0.567 38 F N -0.490 119.605 119.950 0.242 0.000 2.661 38 F HA 0.134 4.664 4.527 0.005 0.000 0.306 38 F C 1.967 177.741 175.800 -0.042 0.000 1.094 38 F CA -0.480 57.641 58.000 0.203 0.000 1.254 38 F CB -0.848 38.274 39.000 0.203 0.000 1.040 38 F HN 0.041 nan 8.300 nan 0.000 0.562 39 Q N -0.588 119.082 119.800 -0.215 0.000 2.378 39 Q HA -0.056 4.287 4.340 0.005 0.000 0.205 39 Q C -0.388 175.356 176.000 -0.426 0.000 0.954 39 Q CA 0.665 56.254 55.803 -0.357 0.000 0.901 39 Q CB -0.504 27.953 28.738 -0.469 0.000 0.981 39 Q HN 0.322 nan 8.270 nan 0.000 0.483 40 Y N 2.261 122.588 120.300 0.046 0.000 2.537 40 Y HA 0.169 4.722 4.550 0.005 0.000 0.339 40 Y C 0.233 176.116 175.900 -0.028 0.000 1.066 40 Y CA -0.759 57.346 58.100 0.009 0.000 1.357 40 Y CB 0.138 38.622 38.460 0.040 0.000 1.175 40 Y HN 0.039 nan 8.280 nan 0.000 0.525 41 L N 6.933 128.165 121.223 0.015 0.000 2.513 41 L HA 0.045 4.388 4.340 0.005 0.000 0.272 41 L C -1.472 175.382 176.870 -0.027 0.000 1.187 41 L CA -1.468 53.346 54.840 -0.044 0.000 0.895 41 L CB 0.398 42.408 42.059 -0.082 0.000 1.147 41 L HN 0.435 nan 8.230 nan 0.000 0.483 42 P HA -0.127 nan 4.420 nan 0.000 0.222 42 P C 0.861 178.116 177.300 -0.075 0.000 1.147 42 P CA 1.023 64.068 63.100 -0.091 0.000 0.790 42 P CB 0.032 31.650 31.700 -0.137 0.000 0.780 43 N N -1.619 117.040 118.700 -0.069 0.000 2.412 43 N HA -0.011 4.732 4.740 0.005 0.000 0.184 43 N C 0.941 176.425 175.510 -0.043 0.000 1.101 43 N CA 1.332 54.346 53.050 -0.059 0.000 0.881 43 N CB -0.600 37.849 38.487 -0.064 0.000 0.969 43 N HN 0.196 nan 8.380 nan 0.000 0.459 44 T N -5.013 109.521 114.554 -0.033 0.000 2.993 44 T HA 0.199 4.552 4.350 0.005 0.000 0.260 44 T C 0.466 175.162 174.700 -0.006 0.000 0.939 44 T CA 0.458 62.546 62.100 -0.019 0.000 0.886 44 T CB -0.195 68.664 68.868 -0.016 0.000 1.209 44 T HN 0.034 nan 8.240 nan 0.000 0.518 45 S N 0.612 116.315 115.700 0.004 0.000 3.380 45 S HA -0.152 4.322 4.470 0.005 0.000 0.300 45 S C -0.036 174.598 174.600 0.057 0.000 1.255 45 S CA 1.229 59.440 58.200 0.018 0.000 0.963 45 S CB -2.171 61.013 63.200 -0.026 0.000 1.106 45 S HN 0.759 nan 8.310 nan 0.000 0.629 46 M N 0.528 120.184 119.600 0.094 0.000 2.716 46 M HA 0.465 4.948 4.480 0.005 0.000 0.307 46 M C 0.456 176.859 176.300 0.172 0.000 1.223 46 M CA -0.449 54.943 55.300 0.153 0.000 0.871 46 M CB 1.795 34.439 32.600 0.073 0.000 1.739 46 M HN 0.037 nan 8.290 nan 0.000 0.475 47 S N 2.272 118.074 115.700 0.169 0.000 2.559 47 S HA 0.110 4.584 4.470 0.005 0.000 0.282 47 S C -2.320 172.248 174.600 -0.053 0.000 1.336 47 S CA -0.719 57.456 58.200 -0.042 0.000 1.037 47 S CB -0.553 62.609 63.200 -0.063 0.000 0.853 47 S HN 0.378 nan 8.310 nan 0.000 0.523 48 P HA 0.059 nan 4.420 nan 0.000 0.264 48 P C -0.657 176.642 177.300 -0.001 0.000 1.193 48 P CA 0.070 63.044 63.100 -0.211 0.000 0.763 48 P CB 0.379 31.730 31.700 -0.581 0.000 0.810 49 Q N 4.078 123.899 119.800 0.035 0.000 2.199 49 Q HA 0.214 4.558 4.340 0.005 0.000 0.232 49 Q C -1.539 174.670 176.000 0.348 0.000 0.969 49 Q CA -1.791 54.118 55.803 0.176 0.000 0.925 49 Q CB 0.133 28.940 28.738 0.115 0.000 1.198 49 Q HN 0.284 nan 8.270 nan 0.000 0.494 50 P HA -0.183 nan 4.420 nan 0.000 0.214 50 P C 0.603 178.213 177.300 0.516 0.000 1.163 50 P CA 1.488 64.908 63.100 0.533 0.000 0.889 50 P CB 0.179 32.090 31.700 0.351 0.000 0.790 51 R N -0.559 120.136 120.500 0.325 0.000 2.328 51 R HA -0.079 4.264 4.340 0.005 0.000 0.207 51 R C 2.014 178.444 176.300 0.216 0.000 1.056 51 R CA 0.867 57.132 56.100 0.274 0.000 1.016 51 R CB -0.353 30.046 30.300 0.165 0.000 0.872 51 R HN 0.387 nan 8.270 nan 0.000 0.471 52 E N -1.321 118.978 120.200 0.165 0.000 2.140 52 E HA -0.119 4.234 4.350 0.005 0.000 0.191 52 E C 1.188 177.784 176.600 -0.006 0.000 0.973 52 E CA 0.560 56.971 56.400 0.019 0.000 0.829 52 E CB 0.044 29.683 29.700 -0.103 0.000 0.781 52 E HN 0.386 nan 8.360 nan 0.000 0.466 53 W N -0.044 121.283 121.300 0.045 0.000 2.374 53 W HA -0.112 4.550 4.660 0.003 0.000 0.288 53 W C 0.990 177.316 176.519 -0.322 0.000 1.218 53 W CA 0.567 57.838 57.345 -0.123 0.000 1.245 53 W CB -0.005 29.372 29.460 -0.138 0.000 1.126 53 W HN -0.005 nan 8.180 nan 0.000 0.545 54 F N -0.770 119.365 119.950 0.309 0.000 2.772 54 F HA 0.391 4.924 4.527 0.012 0.000 0.302 54 F C 1.639 177.462 175.800 0.039 0.000 1.136 54 F CA -0.119 57.936 58.000 0.091 0.000 1.322 54 F CB -0.767 38.252 39.000 0.031 0.000 0.967 54 F HN -0.161 nan 8.300 nan 0.000 0.513 55 A N 0.405 123.321 122.820 0.160 0.000 1.972 55 A HA -0.234 4.090 4.320 0.005 0.000 0.219 55 A C 1.941 179.575 177.584 0.083 0.000 1.169 55 A CA 2.167 54.266 52.037 0.103 0.000 0.635 55 A CB -0.636 18.396 19.000 0.053 0.000 0.810 55 A HN 0.474 nan 8.150 nan 0.000 0.446 56 D N -0.330 120.126 120.400 0.094 0.000 2.347 56 D HA 0.045 4.688 4.640 0.005 0.000 0.215 56 D C 0.800 177.149 176.300 0.083 0.000 0.976 56 D CA 0.692 54.747 54.000 0.092 0.000 0.884 56 D CB -0.808 40.069 40.800 0.128 0.000 0.915 56 D HN 0.450 nan 8.370 nan 0.000 0.526 57 V N -3.527 116.421 119.914 0.056 0.000 2.904 57 V HA 0.746 4.869 4.120 0.005 0.000 0.305 57 V C 0.706 176.810 176.094 0.017 0.000 1.067 57 V CA 0.119 62.425 62.300 0.009 0.000 1.044 57 V CB 1.171 32.942 31.823 -0.087 0.000 1.050 57 V HN 0.084 nan 8.190 nan 0.000 0.475 58 E N 0.969 121.172 120.200 0.005 0.000 2.606 58 E HA 0.157 4.510 4.350 0.005 0.000 0.224 58 E C 0.605 177.202 176.600 -0.005 0.000 0.930 58 E CA 0.327 56.731 56.400 0.007 0.000 1.125 58 E CB 0.040 29.749 29.700 0.015 0.000 1.123 58 E HN 0.963 nan 8.360 nan 0.000 0.522 59 D N 0.902 121.289 120.400 -0.022 0.000 2.349 59 D HA 0.240 4.884 4.640 0.005 0.000 0.266 59 D C 1.035 177.316 176.300 -0.032 0.000 1.293 59 D CA 0.711 54.699 54.000 -0.020 0.000 0.926 59 D CB 0.896 41.685 40.800 -0.018 0.000 1.090 59 D HN 0.311 nan 8.370 nan 0.000 0.502 60 Q N 2.279 122.076 119.800 -0.005 0.000 2.431 60 Q HA 0.026 4.369 4.340 0.005 0.000 0.210 60 Q C 1.498 177.501 176.000 0.005 0.000 0.958 60 Q CA 1.003 56.805 55.803 -0.002 0.000 0.957 60 Q CB -0.526 28.217 28.738 0.008 0.000 1.007 60 Q HN 0.569 nan 8.270 nan 0.000 0.511 61 S N -2.483 113.227 115.700 0.017 0.000 2.666 61 S HA 0.235 4.709 4.470 0.005 0.000 0.239 61 S C 1.551 176.181 174.600 0.050 0.000 1.031 61 S CA 0.248 58.486 58.200 0.063 0.000 1.015 61 S CB -0.076 63.184 63.200 0.100 0.000 0.981 61 S HN 0.549 nan 8.310 nan 0.000 0.547 62 I N 1.377 121.850 120.570 -0.161 0.000 2.235 62 I HA 0.018 4.191 4.170 0.005 0.000 0.241 62 I C 1.857 177.873 176.117 -0.168 0.000 1.085 62 I CA 1.104 62.156 61.300 -0.414 0.000 1.378 62 I CB -0.320 37.286 38.000 -0.657 0.000 1.076 62 I HN 0.291 nan 8.210 nan 0.000 0.415 63 L N 0.796 121.953 121.223 -0.110 0.000 2.551 63 L HA -0.076 4.267 4.340 0.005 0.000 0.228 63 L C 3.074 179.944 176.870 0.000 0.000 1.153 63 L CA 0.449 55.266 54.840 -0.037 0.000 0.851 63 L CB -0.952 41.103 42.059 -0.006 0.000 0.959 63 L HN 0.228 nan 8.230 nan 0.000 0.451 64 R N 0.899 121.400 120.500 0.003 0.000 2.115 64 R HA 0.006 4.350 4.340 0.005 0.000 0.230 64 R C 1.780 178.093 176.300 0.023 0.000 1.111 64 R CA 1.358 57.470 56.100 0.021 0.000 0.976 64 R CB -1.329 28.991 30.300 0.032 0.000 0.870 64 R HN 0.398 nan 8.270 nan 0.000 0.445 65 L N 0.354 121.593 121.223 0.026 0.000 2.599 65 L HA 0.288 4.631 4.340 0.005 0.000 0.230 65 L C 0.041 176.893 176.870 -0.029 0.000 1.141 65 L CA 0.033 54.878 54.840 0.007 0.000 0.877 65 L CB -0.078 42.004 42.059 0.037 0.000 1.009 65 L HN 0.197 nan 8.230 nan 0.000 0.447 66 L N -0.793 120.433 121.223 0.006 0.000 2.346 66 L HA 0.380 4.723 4.340 0.005 0.000 0.276 66 L C -0.475 176.421 176.870 0.044 0.000 1.006 66 L CA -1.108 53.749 54.840 0.030 0.000 0.817 66 L CB 1.611 43.727 42.059 0.095 0.000 1.272 66 L HN -0.124 nan 8.230 nan 0.000 0.421 67 D N 2.921 123.350 120.400 0.048 0.000 2.478 67 D HA 0.073 4.716 4.640 0.005 0.000 0.234 67 D C -2.172 174.165 176.300 0.062 0.000 1.154 67 D CA -0.574 53.456 54.000 0.049 0.000 0.874 67 D CB 0.297 41.129 40.800 0.053 0.000 1.198 67 D HN 0.194 nan 8.370 nan 0.000 0.455 68 P HA -0.052 nan 4.420 nan 0.000 0.264 68 P C 0.053 177.387 177.300 0.057 0.000 1.179 68 P CA -0.065 63.063 63.100 0.048 0.000 0.763 68 P CB 0.464 32.186 31.700 0.035 0.000 0.806 69 L N 4.318 125.574 121.223 0.056 0.000 2.562 69 L HA 0.071 4.414 4.340 0.005 0.000 0.271 69 L C 0.353 177.246 176.870 0.039 0.000 1.167 69 L CA 0.277 55.148 54.840 0.052 0.000 0.917 69 L CB -0.254 41.833 42.059 0.046 0.000 1.187 69 L HN 0.334 nan 8.230 nan 0.000 0.482 70 I N 4.329 124.922 120.570 0.039 0.000 2.440 70 I HA 0.142 4.315 4.170 0.005 0.000 0.294 70 I C 0.520 176.650 176.117 0.020 0.000 0.995 70 I CA -0.131 61.186 61.300 0.028 0.000 1.306 70 I CB 1.369 39.388 38.000 0.030 0.000 1.407 70 I HN 0.568 nan 8.210 nan 0.000 0.501 71 E N 3.518 123.725 120.200 0.013 0.000 2.266 71 E HA 0.591 4.945 4.350 0.005 0.000 0.277 71 E C -0.416 176.186 176.600 0.003 0.000 1.018 71 E CA -0.440 55.964 56.400 0.006 0.000 0.840 71 E CB 1.386 31.088 29.700 0.003 0.000 1.082 71 E HN 0.776 nan 8.360 nan 0.000 0.395 72 G N 2.459 111.257 108.800 -0.003 0.000 3.105 72 G HA2 0.487 4.450 3.960 0.005 0.000 0.277 72 G HA3 0.487 4.450 3.960 0.005 0.000 0.277 72 G C -1.337 173.555 174.900 -0.013 0.000 1.375 72 G CA -0.837 44.259 45.100 -0.006 0.000 0.962 72 G HN 0.565 nan 8.290 nan 0.000 0.541 73 K N -0.398 119.991 120.400 -0.018 0.000 2.281 73 K HA 0.686 5.009 4.320 0.005 0.000 0.242 73 K C -2.905 173.677 176.600 -0.031 0.000 0.971 73 K CA -1.895 54.377 56.287 -0.024 0.000 0.834 73 K CB 2.534 35.020 32.500 -0.025 0.000 1.181 73 K HN 0.160 nan 8.250 nan 0.000 0.435 74 P HA -0.044 nan 4.420 nan 0.000 0.268 74 P C -0.965 176.306 177.300 -0.050 0.000 1.205 74 P CA 0.091 63.163 63.100 -0.046 0.000 0.771 74 P CB 0.413 32.085 31.700 -0.046 0.000 0.858 75 D N 2.628 122.992 120.400 -0.061 0.000 2.325 75 D HA 0.088 4.731 4.640 0.005 0.000 0.251 75 D C 0.554 176.811 176.300 -0.073 0.000 1.196 75 D CA 0.027 53.987 54.000 -0.067 0.000 0.866 75 D CB 0.233 40.985 40.800 -0.079 0.000 1.101 75 D HN 0.243 nan 8.370 nan 0.000 0.476 76 L N 2.565 123.755 121.223 -0.056 0.000 2.693 76 L HA 0.339 4.683 4.340 0.005 0.000 0.235 76 L C 1.113 177.961 176.870 -0.037 0.000 1.127 76 L CA -0.493 54.319 54.840 -0.048 0.000 0.914 76 L CB 0.018 42.054 42.059 -0.038 0.000 1.193 76 L HN 0.340 nan 8.230 nan 0.000 0.502 77 A N 1.559 124.360 122.820 -0.032 0.000 2.565 77 A HA 0.295 4.618 4.320 0.005 0.000 0.237 77 A C -2.039 175.549 177.584 0.006 0.000 1.053 77 A CA -0.683 51.353 52.037 -0.002 0.000 0.755 77 A CB -0.664 18.353 19.000 0.029 0.000 0.980 77 A HN 0.019 nan 8.150 nan 0.000 0.506 78 P HA 0.263 nan 4.420 nan 0.000 0.268 78 P C 0.901 178.255 177.300 0.090 0.000 1.205 78 P CA 0.443 63.564 63.100 0.035 0.000 0.771 78 P CB 0.806 32.528 31.700 0.037 0.000 0.858 79 A N 2.895 125.766 122.820 0.085 0.000 1.917 79 A HA -0.229 4.094 4.320 0.005 0.000 0.219 79 A C 2.054 179.814 177.584 0.292 0.000 1.182 79 A CA 2.654 54.808 52.037 0.195 0.000 0.633 79 A CB -2.018 17.059 19.000 0.129 0.000 0.819 79 A HN 0.659 nan 8.150 nan 0.000 0.448 80 T N -2.042 112.611 114.554 0.164 0.000 2.821 80 T HA -0.101 4.252 4.350 0.005 0.000 0.267 80 T C 1.687 176.461 174.700 0.124 0.000 1.046 80 T CA 1.449 63.624 62.100 0.125 0.000 1.139 80 T CB -0.500 68.409 68.868 0.069 0.000 0.871 80 T HN 0.150 nan 8.240 nan 0.000 0.454 81 I N 0.739 121.387 120.570 0.131 0.000 2.163 81 I HA -0.018 4.155 4.170 0.005 0.000 0.243 81 I C 2.264 178.493 176.117 0.186 0.000 1.085 81 I CA 1.018 62.394 61.300 0.127 0.000 1.347 81 I CB -0.761 37.298 38.000 0.098 0.000 1.044 81 I HN 0.508 nan 8.210 nan 0.000 0.408 82 W N 1.601 122.923 121.300 0.036 0.000 2.358 82 W HA -0.225 4.439 4.660 0.005 0.000 0.303 82 W C 2.774 179.346 176.519 0.088 0.000 1.208 82 W CA 1.916 59.295 57.345 0.057 0.000 1.274 82 W CB -0.316 29.172 29.460 0.046 0.000 1.138 82 W HN -0.034 nan 8.180 nan 0.000 0.515 83 R N 0.246 120.712 120.500 -0.056 0.000 2.090 83 R HA -0.135 4.209 4.340 0.005 0.000 0.228 83 R C 1.579 177.713 176.300 -0.276 0.000 1.110 83 R CA 2.004 57.854 56.100 -0.417 0.000 0.973 83 R CB -0.605 29.598 30.300 -0.161 0.000 0.869 83 R HN 0.084 nan 8.270 nan 0.000 0.440 84 D N -0.360 119.981 120.400 -0.099 0.000 2.149 84 D HA -0.160 4.483 4.640 0.005 0.000 0.201 84 D C 1.500 177.751 176.300 -0.082 0.000 0.972 84 D CA 0.921 54.871 54.000 -0.083 0.000 0.835 84 D CB -0.384 40.403 40.800 -0.021 0.000 0.966 84 D HN 0.229 nan 8.370 nan 0.000 0.476 85 Y N 1.338 121.553 120.300 -0.141 0.000 2.114 85 Y HA -0.237 4.316 4.550 0.005 0.000 0.282 85 Y C 2.135 177.902 175.900 -0.222 0.000 1.165 85 Y CA 1.496 59.516 58.100 -0.133 0.000 1.148 85 Y CB -0.322 38.086 38.460 -0.087 0.000 0.972 85 Y HN -0.064 nan 8.280 nan 0.000 0.504 86 I N -0.087 120.310 120.570 -0.289 0.000 2.179 86 I HA -0.378 3.795 4.170 0.005 0.000 0.242 86 I C 2.446 178.330 176.117 -0.388 0.000 1.088 86 I CA 1.747 62.701 61.300 -0.577 0.000 1.357 86 I CB -0.568 36.977 38.000 -0.757 0.000 1.051 86 I HN 0.339 nan 8.210 nan 0.000 0.409 87 Q N -0.212 119.393 119.800 -0.325 0.000 2.096 87 Q HA -0.244 4.100 4.340 0.005 0.000 0.204 87 Q C 2.328 178.288 176.000 -0.066 0.000 0.982 87 Q CA 2.301 57.952 55.803 -0.253 0.000 0.850 87 Q CB -0.349 28.210 28.738 -0.298 0.000 0.901 87 Q HN 0.605 nan 8.270 nan 0.000 0.422 88 T N -1.387 113.071 114.554 -0.160 0.000 2.942 88 T HA -0.026 4.327 4.350 0.005 0.000 0.265 88 T C 1.901 176.500 174.700 -0.167 0.000 1.062 88 T CA 0.805 62.823 62.100 -0.136 0.000 1.139 88 T CB -0.060 68.720 68.868 -0.146 0.000 0.883 88 T HN 0.050 nan 8.240 nan 0.000 0.468 89 V N 1.374 121.104 119.914 -0.306 0.000 2.488 89 V HA 0.157 4.281 4.120 0.005 0.000 0.246 89 V C 2.943 178.977 176.094 -0.101 0.000 1.046 89 V CA 1.653 63.801 62.300 -0.253 0.000 1.053 89 V CB -1.040 30.563 31.823 -0.366 0.000 0.679 89 V HN 0.682 nan 8.190 nan 0.000 0.458 90 G N -0.339 108.367 108.800 -0.157 0.000 2.776 90 G HA2 -0.079 3.884 3.960 0.005 0.000 0.209 90 G HA3 -0.079 3.884 3.960 0.005 0.000 0.209 90 G C 0.854 175.566 174.900 -0.313 0.000 1.145 90 G CA -0.172 44.712 45.100 -0.360 0.000 0.791 90 G HN 0.362 nan 8.290 nan 0.000 0.530 91 R N 0.436 120.910 120.500 -0.043 0.000 2.486 91 R HA 0.441 4.785 4.340 0.005 0.000 0.286 91 R C 0.210 176.511 176.300 0.001 0.000 0.999 91 R CA -0.288 55.835 56.100 0.038 0.000 0.993 91 R CB 1.033 31.390 30.300 0.095 0.000 1.084 91 R HN 0.191 nan 8.270 nan 0.000 0.487 92 T N -0.031 114.535 114.554 0.021 0.000 2.847 92 T HA 0.213 4.567 4.350 0.005 0.000 0.279 92 T C -1.888 172.827 174.700 0.024 0.000 0.984 92 T CA -1.697 60.413 62.100 0.017 0.000 0.988 92 T CB 1.018 69.903 68.868 0.028 0.000 1.040 92 T HN 0.319 nan 8.240 nan 0.000 0.528 93 P HA -0.025 nan 4.420 nan 0.000 0.231 93 P C 0.851 178.165 177.300 0.023 0.000 1.158 93 P CA 0.474 63.584 63.100 0.016 0.000 0.763 93 P CB -0.234 31.472 31.700 0.010 0.000 0.805 94 N N -0.961 117.758 118.700 0.032 0.000 2.461 94 N HA 0.057 4.801 4.740 0.005 0.000 0.188 94 N C 1.340 176.877 175.510 0.045 0.000 1.134 94 N CA 0.752 53.823 53.050 0.036 0.000 0.878 94 N CB -1.033 37.477 38.487 0.039 0.000 0.972 94 N HN 0.172 nan 8.380 nan 0.000 0.456 95 G N -0.980 107.850 108.800 0.050 0.000 2.199 95 G HA2 -0.277 3.686 3.960 0.005 0.000 0.254 95 G HA3 -0.277 3.686 3.960 0.005 0.000 0.254 95 G C -0.217 174.742 174.900 0.099 0.000 0.982 95 G CA 0.245 45.381 45.100 0.060 0.000 0.632 95 G HN 0.316 nan 8.290 nan 0.000 0.529 96 V N 0.395 120.376 119.914 0.111 0.000 2.572 96 V HA 0.497 4.620 4.120 0.005 0.000 0.291 96 V C 0.305 176.523 176.094 0.207 0.000 1.039 96 V CA 0.140 62.540 62.300 0.167 0.000 1.055 96 V CB 1.155 33.077 31.823 0.164 0.000 0.969 96 V HN 0.367 nan 8.190 nan 0.000 0.482 97 W N 4.150 125.462 121.300 0.021 0.000 2.573 97 W HA 0.709 5.372 4.660 0.005 0.000 0.326 97 W C 0.237 176.664 176.519 -0.152 0.000 1.049 97 W CA -0.281 57.035 57.345 -0.048 0.000 1.220 97 W CB 1.717 31.128 29.460 -0.082 0.000 1.373 97 W HN 0.749 nan 8.180 nan 0.000 0.507 98 G N 1.718 109.999 108.800 -0.865 0.000 2.658 98 G HA2 0.771 4.735 3.960 0.005 0.000 0.292 98 G HA3 0.771 4.735 3.960 0.005 0.000 0.292 98 G C -1.110 172.885 174.900 -1.508 0.000 1.320 98 G CA -0.341 43.926 45.100 -1.387 0.000 0.933 98 G HN 0.971 nan 8.290 nan 0.000 0.476 99 G N -0.835 107.446 108.800 -0.865 0.000 2.550 99 G HA2 0.617 4.580 3.960 0.005 0.000 0.293 99 G HA3 0.617 4.580 3.960 0.005 0.000 0.293 99 G C -1.640 173.252 174.900 -0.013 0.000 1.402 99 G CA -0.797 44.099 45.100 -0.340 0.000 0.784 99 G HN 0.574 nan 8.290 nan 0.000 0.482 100 K N -0.250 120.198 120.400 0.080 0.000 2.385 100 K HA 0.720 5.043 4.320 0.005 0.000 0.248 100 K C -1.501 175.285 176.600 0.310 0.000 0.955 100 K CA -0.847 55.539 56.287 0.165 0.000 0.816 100 K CB 2.950 35.493 32.500 0.072 0.000 1.250 100 K HN 0.351 nan 8.250 nan 0.000 0.434 101 L N 3.149 124.585 121.223 0.355 0.000 2.505 101 L HA 0.441 4.784 4.340 0.005 0.000 0.266 101 L C -1.563 175.595 176.870 0.481 0.000 0.954 101 L CA -0.618 54.478 54.840 0.426 0.000 0.852 101 L CB 1.942 44.257 42.059 0.426 0.000 1.282 101 L HN 0.605 nan 8.230 nan 0.000 0.403 102 M N 3.142 122.962 119.600 0.366 0.000 2.578 102 M HA 0.117 4.601 4.480 0.005 0.000 0.321 102 M C 0.797 177.213 176.300 0.193 0.000 1.182 102 M CA -0.545 55.003 55.300 0.414 0.000 0.965 102 M CB 1.905 34.677 32.600 0.286 0.000 1.694 102 M HN 0.822 nan 8.290 nan 0.000 0.461 103 W N 3.807 125.068 121.300 -0.065 0.000 2.321 103 W HA -0.248 4.414 4.660 0.004 0.000 0.306 103 W C 1.491 177.769 176.519 -0.402 0.000 1.217 103 W CA 2.435 59.340 57.345 -0.733 0.000 1.257 103 W CB -0.152 28.746 29.460 -0.936 0.000 1.145 103 W HN 0.876 nan 8.180 nan 0.000 0.509 104 N N 0.746 119.278 118.700 -0.281 0.000 2.520 104 N HA -0.201 4.543 4.740 0.005 0.000 0.185 104 N C 1.206 176.493 175.510 -0.372 0.000 1.068 104 N CA 1.166 54.027 53.050 -0.315 0.000 0.911 104 N CB -0.908 37.542 38.487 -0.061 0.000 0.961 104 N HN 0.440 nan 8.380 nan 0.000 0.446 105 Q N 0.044 119.650 119.800 -0.324 0.000 2.392 105 Q HA 0.039 4.382 4.340 0.005 0.000 0.203 105 Q C 1.638 177.410 176.000 -0.380 0.000 0.917 105 Q CA 0.957 56.609 55.803 -0.252 0.000 0.939 105 Q CB 0.241 28.944 28.738 -0.057 0.000 1.063 105 Q HN 0.624 nan 8.270 nan 0.000 0.516 106 T N -1.036 113.103 114.554 -0.692 0.000 2.777 106 T HA -0.038 4.315 4.350 0.005 0.000 0.266 106 T C -1.041 173.310 174.700 -0.581 0.000 1.040 106 T CA 0.629 62.262 62.100 -0.777 0.000 1.141 106 T CB -1.299 66.747 68.868 -1.369 0.000 0.868 106 T HN 0.087 nan 8.240 nan 0.000 0.444 107 P HA 0.172 nan 4.420 nan 0.000 0.226 107 P C 1.464 178.599 177.300 -0.274 0.000 1.153 107 P CA 0.531 63.412 63.100 -0.366 0.000 0.777 107 P CB -0.256 31.249 31.700 -0.325 0.000 0.794 108 L N -1.404 119.664 121.223 -0.258 0.000 2.095 108 L HA -0.052 4.291 4.340 0.005 0.000 0.204 108 L C 2.458 179.240 176.870 -0.147 0.000 1.080 108 L CA 0.838 55.571 54.840 -0.179 0.000 0.759 108 L CB -0.969 41.017 42.059 -0.122 0.000 0.914 108 L HN -0.044 nan 8.230 nan 0.000 0.439 109 L N -0.219 120.912 121.223 -0.153 0.000 2.012 109 L HA -0.221 4.123 4.340 0.005 0.000 0.210 109 L C 2.499 179.293 176.870 -0.126 0.000 1.073 109 L CA 1.340 56.100 54.840 -0.134 0.000 0.748 109 L CB -0.078 41.728 42.059 -0.422 0.000 0.891 109 L HN -0.023 nan 8.230 nan 0.000 0.431 110 V N -0.436 119.365 119.914 -0.189 0.000 2.261 110 V HA -0.339 3.784 4.120 0.005 0.000 0.246 110 V C 2.453 178.471 176.094 -0.126 0.000 1.047 110 V CA 2.159 64.373 62.300 -0.143 0.000 1.015 110 V CB -0.774 30.953 31.823 -0.160 0.000 0.642 110 V HN 0.579 nan 8.190 nan 0.000 0.446 111 Q N 0.076 119.783 119.800 -0.156 0.000 2.077 111 Q HA -0.272 4.071 4.340 0.005 0.000 0.206 111 Q C 2.445 178.327 176.000 -0.197 0.000 0.989 111 Q CA 2.035 57.743 55.803 -0.157 0.000 0.853 111 Q CB -0.084 28.556 28.738 -0.163 0.000 0.907 111 Q HN 0.567 nan 8.270 nan 0.000 0.418 112 R N -0.745 119.580 120.500 -0.293 0.000 2.237 112 R HA -0.052 4.292 4.340 0.005 0.000 0.219 112 R C 1.902 178.016 176.300 -0.311 0.000 1.080 112 R CA 0.795 56.589 56.100 -0.511 0.000 0.995 112 R CB -0.037 29.558 30.300 -1.175 0.000 0.875 112 R HN 0.222 nan 8.270 nan 0.000 0.462 113 A N 1.724 124.487 122.820 -0.094 0.000 2.081 113 A HA -0.081 4.242 4.320 0.005 0.000 0.214 113 A C 1.882 179.479 177.584 0.021 0.000 1.158 113 A CA 0.508 52.590 52.037 0.075 0.000 0.724 113 A CB -0.134 18.923 19.000 0.095 0.000 0.826 113 A HN 0.307 nan 8.150 nan 0.000 0.463 114 K N -0.285 120.095 120.400 -0.033 0.000 2.173 114 K HA -0.194 4.129 4.320 0.005 0.000 0.207 114 K C 0.036 176.627 176.600 -0.015 0.000 1.046 114 K CA 1.897 58.166 56.287 -0.029 0.000 0.929 114 K CB -0.228 32.241 32.500 -0.052 0.000 0.720 114 K HN 0.295 nan 8.250 nan 0.000 0.453 115 D N 0.714 121.106 120.400 -0.012 0.000 2.462 115 D HA 0.170 4.813 4.640 0.005 0.000 0.221 115 D C -0.041 176.269 176.300 0.016 0.000 1.173 115 D CA -0.205 53.793 54.000 -0.004 0.000 0.831 115 D CB 0.291 41.082 40.800 -0.015 0.000 1.001 115 D HN 0.150 nan 8.370 nan 0.000 0.499 116 L N 1.664 122.909 121.223 0.036 0.000 2.514 116 L HA -0.003 4.340 4.340 0.005 0.000 0.280 116 L C -0.939 175.950 176.870 0.031 0.000 1.223 116 L CA -0.887 53.985 54.840 0.053 0.000 0.864 116 L CB 0.435 42.540 42.059 0.077 0.000 1.118 116 L HN -0.182 nan 8.230 nan 0.000 0.494 117 P HA -0.141 nan 4.420 nan 0.000 0.218 117 P C 0.153 177.461 177.300 0.013 0.000 1.148 117 P CA 1.064 64.174 63.100 0.016 0.000 0.822 117 P CB 0.046 31.755 31.700 0.015 0.000 0.784 118 D N -2.208 118.200 120.400 0.013 0.000 2.525 118 D HA 0.092 4.736 4.640 0.005 0.000 0.229 118 D C 0.398 176.705 176.300 0.011 0.000 1.202 118 D CA -0.667 53.338 54.000 0.009 0.000 0.828 118 D CB -0.596 40.206 40.800 0.003 0.000 1.008 118 D HN -0.129 nan 8.370 nan 0.000 0.493 119 R N 1.247 121.756 120.500 0.015 0.000 2.537 119 R HA 0.094 4.437 4.340 0.005 0.000 0.281 119 R C 0.920 177.228 176.300 0.014 0.000 0.988 119 R CA 0.445 56.555 56.100 0.017 0.000 1.077 119 R CB 0.249 30.558 30.300 0.016 0.000 0.932 119 R HN 0.119 nan 8.270 nan 0.000 0.409 120 S N 1.543 117.253 115.700 0.017 0.000 2.701 120 S HA 0.400 4.873 4.470 0.005 0.000 0.242 120 S C 0.536 175.149 174.600 0.023 0.000 1.025 120 S CA 0.109 58.319 58.200 0.017 0.000 1.016 120 S CB 0.580 63.790 63.200 0.016 0.000 0.977 120 S HN 0.789 nan 8.310 nan 0.000 0.546 121 G N 0.985 109.800 108.800 0.025 0.000 2.450 121 G HA2 0.437 4.400 3.960 0.005 0.000 0.273 121 G HA3 0.437 4.400 3.960 0.005 0.000 0.273 121 G C -0.046 174.870 174.900 0.026 0.000 1.221 121 G CA 0.178 45.296 45.100 0.030 0.000 0.900 121 G HN 0.790 nan 8.290 nan 0.000 0.483 122 S N -1.552 114.168 115.700 0.034 0.000 2.684 122 S HA 0.462 4.935 4.470 0.005 0.000 0.268 122 S C 1.060 175.680 174.600 0.033 0.000 1.075 122 S CA 1.087 59.301 58.200 0.024 0.000 1.184 122 S CB 0.273 63.485 63.200 0.019 0.000 1.129 122 S HN 1.593 nan 8.310 nan 0.000 0.630 123 G N 1.225 110.065 108.800 0.068 0.000 2.547 123 G HA2 0.539 4.503 3.960 0.005 0.000 0.291 123 G HA3 0.539 4.503 3.960 0.005 0.000 0.291 123 G C 0.679 175.634 174.900 0.091 0.000 1.211 123 G CA -0.571 44.593 45.100 0.107 0.000 0.950 123 G HN 0.279 nan 8.290 nan 0.000 0.504 124 L N -0.197 121.078 121.223 0.086 0.000 2.043 124 L HA -0.089 4.254 4.340 0.005 0.000 0.212 124 L C 2.528 179.460 176.870 0.104 0.000 1.075 124 L CA 1.224 56.034 54.840 -0.050 0.000 0.752 124 L CB -0.080 41.751 42.059 -0.379 0.000 0.891 124 L HN 0.458 nan 8.230 nan 0.000 0.432 125 L N -0.526 120.926 121.223 0.381 0.000 2.044 125 L HA -0.161 4.182 4.340 0.005 0.000 0.205 125 L C 2.818 179.816 176.870 0.212 0.000 1.075 125 L CA 2.083 57.190 54.840 0.445 0.000 0.747 125 L CB -0.623 41.760 42.059 0.541 0.000 0.903 125 L HN 0.473 nan 8.230 nan 0.000 0.435 126 S N 0.085 115.878 115.700 0.154 0.000 2.419 126 S HA -0.130 4.343 4.470 0.005 0.000 0.233 126 S C 2.126 176.758 174.600 0.054 0.000 1.016 126 S CA 0.993 59.246 58.200 0.087 0.000 0.974 126 S CB -0.447 62.794 63.200 0.068 0.000 0.786 126 S HN 0.490 nan 8.310 nan 0.000 0.492 127 A N 2.279 125.124 122.820 0.041 0.000 1.858 127 A HA 0.091 4.414 4.320 0.005 0.000 0.216 127 A C 2.221 179.798 177.584 -0.011 0.000 1.190 127 A CA 1.477 53.517 52.037 0.006 0.000 0.617 127 A CB -0.990 17.990 19.000 -0.034 0.000 0.827 127 A HN 0.572 nan 8.150 nan 0.000 0.443 128 I N -0.156 120.402 120.570 -0.020 0.000 2.236 128 I HA -0.383 3.791 4.170 0.005 0.000 0.249 128 I C 3.227 179.326 176.117 -0.029 0.000 1.102 128 I CA 1.787 63.068 61.300 -0.032 0.000 1.365 128 I CB -0.511 37.516 38.000 0.045 0.000 1.051 128 I HN 0.501 nan 8.210 nan 0.000 0.420 129 R N 0.619 121.124 120.500 0.009 0.000 2.073 129 R HA -0.203 4.140 4.340 0.005 0.000 0.234 129 R C 1.794 178.064 176.300 -0.050 0.000 1.134 129 R CA 2.191 58.283 56.100 -0.013 0.000 0.952 129 R CB -1.637 28.673 30.300 0.018 0.000 0.850 129 R HN 0.387 nan 8.270 nan 0.000 0.433 130 D N 0.151 120.534 120.400 -0.028 0.000 2.144 130 D HA -0.067 4.576 4.640 0.005 0.000 0.200 130 D C 1.966 178.230 176.300 -0.060 0.000 0.978 130 D CA 1.443 55.427 54.000 -0.028 0.000 0.833 130 D CB -0.201 40.604 40.800 0.008 0.000 0.961 130 D HN 0.267 nan 8.370 nan 0.000 0.470 131 V N 0.410 120.282 119.914 -0.070 0.000 2.323 131 V HA -0.133 3.990 4.120 0.005 0.000 0.244 131 V C 2.452 178.372 176.094 -0.290 0.000 1.041 131 V CA 0.905 63.124 62.300 -0.136 0.000 1.025 131 V CB -0.256 31.525 31.823 -0.069 0.000 0.656 131 V HN 0.059 nan 8.190 nan 0.000 0.451 132 V N 0.391 120.114 119.914 -0.319 0.000 3.041 132 V HA 0.145 4.268 4.120 0.005 0.000 0.260 132 V C 1.951 177.769 176.094 -0.459 0.000 1.105 132 V CA 1.467 63.423 62.300 -0.573 0.000 1.125 132 V CB -0.534 30.967 31.823 -0.535 0.000 0.730 132 V HN 0.794 nan 8.190 nan 0.000 0.479 133 G N 0.945 109.586 108.800 -0.266 0.000 2.159 133 G HA2 -0.252 3.711 3.960 0.005 0.000 0.256 133 G HA3 -0.252 3.711 3.960 0.005 0.000 0.256 133 G C 0.277 175.101 174.900 -0.128 0.000 0.977 133 G CA 0.951 45.941 45.100 -0.184 0.000 0.652 133 G HN 1.374 nan 8.290 nan 0.000 0.531 134 S N -1.789 113.839 115.700 -0.120 0.000 2.663 134 S HA 0.465 4.938 4.470 0.005 0.000 0.264 134 S C -1.730 172.854 174.600 -0.027 0.000 1.112 134 S CA 0.147 58.313 58.200 -0.058 0.000 0.823 134 S CB 1.380 64.554 63.200 -0.043 0.000 1.111 134 S HN 0.931 nan 8.310 nan 0.000 0.476 135 D N 2.299 122.706 120.400 0.013 0.000 2.396 135 D HA 0.652 5.295 4.640 0.005 0.000 0.225 135 D C -2.225 174.120 176.300 0.074 0.000 1.121 135 D CA -1.362 52.664 54.000 0.043 0.000 0.853 135 D CB 1.032 41.859 40.800 0.044 0.000 1.043 135 D HN 0.414 nan 8.370 nan 0.000 0.500 136 P HA 0.200 nan 4.420 nan 0.000 0.282 136 P C -0.499 176.906 177.300 0.176 0.000 1.259 136 P CA -0.724 62.471 63.100 0.160 0.000 0.826 136 P CB 0.997 32.817 31.700 0.200 0.000 1.064 137 V N 2.288 122.325 119.914 0.206 0.000 2.540 137 V HA -0.021 4.102 4.120 0.005 0.000 0.297 137 V C 0.731 176.950 176.094 0.207 0.000 1.024 137 V CA 0.373 62.778 62.300 0.175 0.000 1.105 137 V CB -0.571 31.352 31.823 0.166 0.000 0.938 137 V HN 0.295 nan 8.190 nan 0.000 0.482 138 L N 6.554 127.865 121.223 0.147 0.000 2.309 138 L HA 0.622 4.966 4.340 0.005 0.000 0.282 138 L C -0.511 176.418 176.870 0.098 0.000 1.036 138 L CA -0.393 54.542 54.840 0.158 0.000 0.806 138 L CB 1.521 43.675 42.059 0.158 0.000 1.220 138 L HN 0.464 nan 8.230 nan 0.000 0.429 139 I N 1.946 122.588 120.570 0.120 0.000 2.498 139 I HA 0.311 4.484 4.170 0.005 0.000 0.290 139 I C -0.376 175.803 176.117 0.102 0.000 1.032 139 I CA -0.278 61.069 61.300 0.078 0.000 1.073 139 I CB 1.822 39.872 38.000 0.084 0.000 1.251 139 I HN 0.554 nan 8.210 nan 0.000 0.426 140 H N 6.798 125.839 119.070 -0.048 0.000 2.481 140 H HA 0.583 5.142 4.556 0.005 0.000 0.333 140 H C -1.386 173.990 175.328 0.080 0.000 1.066 140 H CA -0.836 55.195 56.048 -0.029 0.000 1.209 140 H CB 1.335 31.073 29.762 -0.039 0.000 1.445 140 H HN 0.359 nan 8.280 nan 0.000 0.488 141 I N 6.995 127.598 120.570 0.054 0.000 2.410 141 I HA 0.157 4.330 4.170 0.005 0.000 0.286 141 I C -0.340 175.763 176.117 -0.025 0.000 1.009 141 I CA -0.614 60.653 61.300 -0.055 0.000 1.111 141 I CB 1.028 39.044 38.000 0.028 0.000 1.262 141 I HN 0.709 nan 8.210 nan 0.000 0.443 142 H N 4.955 123.904 119.070 -0.202 0.000 2.731 142 H HA 0.613 5.172 4.556 0.005 0.000 0.368 142 H C -1.121 174.232 175.328 0.042 0.000 1.168 142 H CA -1.170 54.844 56.048 -0.057 0.000 1.181 142 H CB 2.474 32.177 29.762 -0.098 0.000 1.743 142 H HN 0.512 nan 8.280 nan 0.000 0.547 143 R N 1.798 122.382 120.500 0.140 0.000 2.422 143 R HA 0.264 4.607 4.340 0.005 0.000 0.307 143 R C -2.263 174.139 176.300 0.169 0.000 1.004 143 R CA -1.753 54.431 56.100 0.141 0.000 0.882 143 R CB 1.188 31.539 30.300 0.085 0.000 1.164 143 R HN 0.395 nan 8.270 nan 0.000 0.489 144 P HA -0.044 nan 4.420 nan 0.000 0.225 144 P C -0.217 177.163 177.300 0.133 0.000 1.156 144 P CA 0.562 63.758 63.100 0.161 0.000 0.787 144 P CB 0.201 31.995 31.700 0.157 0.000 0.802 145 D N 0.067 120.549 120.400 0.137 0.000 2.470 145 D HA 0.009 4.652 4.640 0.005 0.000 0.226 145 D C 1.059 177.427 176.300 0.114 0.000 1.196 145 D CA -0.034 54.040 54.000 0.123 0.000 0.979 145 D CB -0.012 40.863 40.800 0.124 0.000 1.059 145 D HN -0.211 nan 8.370 nan 0.000 0.515 146 V N 3.338 123.311 119.914 0.099 0.000 2.970 146 V HA -0.136 3.987 4.120 0.005 0.000 0.260 146 V C 2.154 178.275 176.094 0.046 0.000 1.100 146 V CA 0.771 63.115 62.300 0.074 0.000 1.122 146 V CB 0.121 31.983 31.823 0.065 0.000 0.721 146 V HN 0.466 nan 8.190 nan 0.000 0.483 147 V N -0.092 119.862 119.914 0.066 0.000 2.649 147 V HA -0.082 4.041 4.120 0.005 0.000 0.248 147 V C 2.758 178.887 176.094 0.059 0.000 1.054 147 V CA 1.851 64.166 62.300 0.027 0.000 1.073 147 V CB -0.587 31.314 31.823 0.130 0.000 0.699 147 V HN 0.666 nan 8.190 nan 0.000 0.463 148 S N -0.388 115.371 115.700 0.098 0.000 2.355 148 S HA -0.300 4.173 4.470 0.005 0.000 0.222 148 S C 1.976 176.637 174.600 0.101 0.000 1.031 148 S CA 1.993 60.260 58.200 0.112 0.000 0.993 148 S CB -0.415 62.861 63.200 0.126 0.000 0.859 148 S HN 0.549 nan 8.310 nan 0.000 0.453 149 Q N 0.422 120.277 119.800 0.092 0.000 1.998 149 Q HA -0.168 4.175 4.340 0.005 0.000 0.209 149 Q C 2.319 178.386 176.000 0.111 0.000 1.002 149 Q CA 2.127 57.983 55.803 0.088 0.000 0.858 149 Q CB -0.456 28.330 28.738 0.080 0.000 0.932 149 Q HN 0.633 nan 8.270 nan 0.000 0.416 150 A N 0.296 123.152 122.820 0.060 0.000 1.892 150 A HA -0.228 4.095 4.320 0.005 0.000 0.218 150 A C 2.427 180.114 177.584 0.171 0.000 1.188 150 A CA 2.451 54.514 52.037 0.043 0.000 0.631 150 A CB -1.747 17.196 19.000 -0.096 0.000 0.822 150 A HN 0.565 nan 8.150 nan 0.000 0.447 151 V N -1.376 118.631 119.914 0.155 0.000 2.490 151 V HA -0.164 3.959 4.120 0.005 0.000 0.250 151 V C 2.651 178.894 176.094 0.249 0.000 1.061 151 V CA 3.101 65.579 62.300 0.297 0.000 1.064 151 V CB -0.982 31.034 31.823 0.322 0.000 0.670 151 V HN 0.473 nan 8.190 nan 0.000 0.461 152 S N -1.184 114.601 115.700 0.141 0.000 2.348 152 S HA -0.190 4.283 4.470 0.005 0.000 0.221 152 S C 2.023 176.617 174.600 -0.009 0.000 1.033 152 S CA 1.748 59.970 58.200 0.037 0.000 1.010 152 S CB -0.455 62.764 63.200 0.032 0.000 0.891 152 S HN 0.788 nan 8.310 nan 0.000 0.442 153 F N 1.350 121.259 119.950 -0.067 0.000 2.087 153 F HA -0.193 4.337 4.527 0.003 0.000 0.299 153 F C 2.177 177.890 175.800 -0.146 0.000 1.100 153 F CA 2.210 60.126 58.000 -0.141 0.000 1.226 153 F CB -0.319 38.670 39.000 -0.020 0.000 0.983 153 F HN 0.497 nan 8.300 nan 0.000 0.479 154 W N 1.672 123.102 121.300 0.218 0.000 2.467 154 W HA -0.103 4.557 4.660 -0.000 0.000 0.275 154 W C 2.039 178.604 176.519 0.077 0.000 1.239 154 W CA 0.876 58.343 57.345 0.204 0.000 1.266 154 W CB -0.275 29.314 29.460 0.216 0.000 1.112 154 W HN 0.043 nan 8.180 nan 0.000 0.576 155 R N 0.588 121.020 120.500 -0.114 0.000 2.062 155 R HA -0.121 4.222 4.340 0.005 0.000 0.231 155 R C 2.671 178.664 176.300 -0.511 0.000 1.136 155 R CA 1.906 57.820 56.100 -0.310 0.000 0.948 155 R CB -0.933 29.190 30.300 -0.294 0.000 0.845 155 R HN 0.094 nan 8.270 nan 0.000 0.430 156 A N 0.760 123.156 122.820 -0.706 0.000 1.851 156 A HA -0.171 4.152 4.320 0.005 0.000 0.216 156 A C 2.272 179.187 177.584 -1.115 0.000 1.195 156 A CA 1.708 53.027 52.037 -1.198 0.000 0.622 156 A CB -1.062 16.700 19.000 -2.064 0.000 0.831 156 A HN 0.213 nan 8.150 nan 0.000 0.444 157 V N -0.091 119.209 119.914 -1.023 0.000 2.764 157 V HA -0.318 3.806 4.120 0.005 0.000 0.261 157 V C 2.294 178.246 176.094 -0.238 0.000 1.108 157 V CA 2.661 64.743 62.300 -0.364 0.000 1.129 157 V CB -0.607 31.187 31.823 -0.049 0.000 0.701 157 V HN 0.714 nan 8.190 nan 0.000 0.495 158 Q N -1.006 118.533 119.800 -0.436 0.000 2.259 158 Q HA -0.041 4.302 4.340 0.005 0.000 0.201 158 Q C 2.095 177.957 176.000 -0.230 0.000 0.938 158 Q CA 1.612 57.194 55.803 -0.367 0.000 0.872 158 Q CB 0.159 28.573 28.738 -0.540 0.000 0.971 158 Q HN 0.828 nan 8.270 nan 0.000 0.494 159 T N -1.858 112.538 114.554 -0.263 0.000 3.057 159 T HA 0.127 4.480 4.350 0.005 0.000 0.254 159 T C 0.508 175.138 174.700 -0.115 0.000 1.094 159 T CA -0.216 61.777 62.100 -0.178 0.000 1.088 159 T CB 0.374 69.118 68.868 -0.207 0.000 0.934 159 T HN 0.062 nan 8.240 nan 0.000 0.497 160 R N -0.366 120.065 120.500 -0.116 0.000 3.951 160 R HA -0.102 4.241 4.340 0.005 0.000 0.352 160 R C -0.687 175.670 176.300 0.096 0.000 1.178 160 R CA 0.314 56.453 56.100 0.064 0.000 0.949 160 R CB -3.034 27.320 30.300 0.089 0.000 1.452 160 R HN 0.510 nan 8.270 nan 0.000 0.540 161 V N -0.236 119.616 119.914 -0.103 0.000 2.448 161 V HA 0.404 4.527 4.120 0.005 0.000 0.295 161 V C 0.320 176.301 176.094 -0.188 0.000 1.025 161 V CA -0.495 61.785 62.300 -0.033 0.000 0.859 161 V CB 1.739 33.516 31.823 -0.077 0.000 0.988 161 V HN 0.285 nan 8.190 nan 0.000 0.431 162 W N 4.184 125.432 121.300 -0.085 0.000 2.506 162 W HA 0.517 5.180 4.660 0.005 0.000 0.394 162 W C 0.648 177.123 176.519 -0.072 0.000 0.920 162 W CA -0.406 56.879 57.345 -0.100 0.000 2.221 162 W CB 0.466 29.861 29.460 -0.108 0.000 1.197 162 W HN 0.350 nan 8.180 nan 0.000 0.627 175 E N -0.204 120.130 120.200 0.224 0.000 2.429 175 E HA 0.416 4.770 4.350 0.005 0.000 0.276 175 E C -1.672 174.638 176.600 -0.483 0.000 0.953 175 E CA -0.769 55.648 56.400 0.029 0.000 0.787 175 E CB 2.192 31.932 29.700 0.066 0.000 1.307 175 E HN 0.681 nan 8.360 nan 0.000 0.458 176 Y N 1.754 121.511 120.300 -0.905 0.000 2.397 176 Y HA 0.161 4.714 4.550 0.005 0.000 0.335 176 Y C -0.582 175.196 175.900 -0.203 0.000 1.213 176 Y CA 0.480 58.065 58.100 -0.858 0.000 1.391 176 Y CB 0.567 38.526 38.460 -0.835 0.000 1.293 176 Y HN 0.392 nan 8.280 nan 0.000 0.557 177 H N 4.887 123.345 119.070 -1.021 0.000 3.240 177 H HA 0.357 4.912 4.556 -0.001 0.000 0.329 177 H C -0.246 174.476 175.328 -1.010 0.000 1.024 177 H CA -0.113 55.444 56.048 -0.819 0.000 1.487 177 H CB 1.629 31.072 29.762 -0.533 0.000 1.909 177 H HN 0.857 nan 8.280 nan 0.000 0.465 178 A N 3.749 126.163 122.820 -0.677 0.000 1.877 178 A HA -0.072 4.252 4.320 0.005 0.000 0.216 178 A C 2.303 179.857 177.584 -0.050 0.000 1.186 178 A CA 1.801 53.680 52.037 -0.264 0.000 0.620 178 A CB -0.913 18.059 19.000 -0.047 0.000 0.822 178 A HN 0.772 nan 8.150 nan 0.000 0.443 179 G N -0.340 108.498 108.800 0.063 0.000 2.459 179 G HA2 -0.074 3.890 3.960 0.005 0.000 0.217 179 G HA3 -0.074 3.890 3.960 0.005 0.000 0.217 179 G C 1.819 176.632 174.900 -0.146 0.000 1.183 179 G CA 1.919 47.056 45.100 0.062 0.000 0.776 179 G HN 0.871 nan 8.290 nan 0.000 0.552 180 A N 0.900 123.419 122.820 -0.502 0.000 1.869 180 A HA -0.132 4.191 4.320 0.005 0.000 0.218 180 A C 2.429 179.664 177.584 -0.582 0.000 1.203 180 A CA 1.936 53.378 52.037 -0.992 0.000 0.638 180 A CB -0.557 17.026 19.000 -2.362 0.000 0.831 180 A HN 0.386 nan 8.150 nan 0.000 0.450 181 I N -0.217 119.991 120.570 -0.604 0.000 2.315 181 I HA -0.227 3.947 4.170 0.005 0.000 0.248 181 I C 2.907 178.863 176.117 -0.268 0.000 1.117 181 I CA 1.054 62.099 61.300 -0.425 0.000 1.404 181 I CB -0.344 37.350 38.000 -0.509 0.000 1.071 181 I HN 0.356 nan 8.210 nan 0.000 0.419 182 A N 0.102 122.870 122.820 -0.087 0.000 1.865 182 A HA -0.314 4.009 4.320 0.005 0.000 0.217 182 A C 2.399 179.995 177.584 0.021 0.000 1.191 182 A CA 2.032 54.108 52.037 0.064 0.000 0.623 182 A CB -1.160 17.936 19.000 0.160 0.000 0.826 182 A HN 0.533 nan 8.150 nan 0.000 0.444 183 H N -0.117 118.930 119.070 -0.039 0.000 2.319 183 H HA -0.134 4.427 4.556 0.009 0.000 0.297 183 H C 2.115 177.411 175.328 -0.053 0.000 1.097 183 H CA 2.255 58.309 56.048 0.009 0.000 1.285 183 H CB -0.144 29.696 29.762 0.131 0.000 1.368 183 H HN 0.229 nan 8.280 nan 0.000 0.495 184 V N 1.151 121.064 119.914 -0.001 0.000 2.343 184 V HA -0.258 3.865 4.120 0.005 0.000 0.247 184 V C 2.891 178.834 176.094 -0.252 0.000 1.051 184 V CA 1.806 63.965 62.300 -0.235 0.000 1.036 184 V CB -0.582 31.096 31.823 -0.241 0.000 0.654 184 V HN 0.318 nan 8.190 nan 0.000 0.451 185 I N 0.090 120.559 120.570 -0.169 0.000 2.163 185 I HA -0.274 3.900 4.170 0.005 0.000 0.243 185 I C 2.561 178.616 176.117 -0.103 0.000 1.085 185 I CA 2.075 63.303 61.300 -0.120 0.000 1.347 185 I CB -0.595 37.358 38.000 -0.079 0.000 1.044 185 I HN 0.345 nan 8.210 nan 0.000 0.408 186 T N 1.234 115.715 114.554 -0.121 0.000 2.652 186 T HA -0.268 4.085 4.350 0.005 0.000 0.267 186 T C 1.822 176.438 174.700 -0.139 0.000 1.039 186 T CA 2.132 64.160 62.100 -0.120 0.000 1.153 186 T CB -0.414 68.369 68.868 -0.142 0.000 0.863 186 T HN 0.441 nan 8.240 nan 0.000 0.428 187 M N 1.575 121.043 119.600 -0.220 0.000 2.106 187 M HA -0.010 4.473 4.480 0.005 0.000 0.259 187 M C 1.994 178.245 176.300 -0.081 0.000 1.068 187 M CA 1.830 57.038 55.300 -0.153 0.000 1.100 187 M CB -1.351 31.143 32.600 -0.177 0.000 1.351 187 M HN 0.138 nan 8.290 nan 0.000 0.404 188 L N -0.607 120.542 121.223 -0.125 0.000 2.046 188 L HA -0.156 4.187 4.340 0.005 0.000 0.208 188 L C 2.955 179.835 176.870 0.016 0.000 1.077 188 L CA 1.113 55.929 54.840 -0.040 0.000 0.747 188 L CB -0.798 41.227 42.059 -0.057 0.000 0.896 188 L HN 0.357 nan 8.230 nan 0.000 0.432 189 R N 0.248 120.742 120.500 -0.010 0.000 2.083 189 R HA -0.138 4.206 4.340 0.005 0.000 0.237 189 R C 2.307 178.601 176.300 -0.011 0.000 1.137 189 R CA 1.663 57.764 56.100 0.003 0.000 0.951 189 R CB -1.041 29.254 30.300 -0.008 0.000 0.851 189 R HN 0.375 nan 8.270 nan 0.000 0.434 190 A N 1.208 124.014 122.820 -0.024 0.000 1.972 190 A HA -0.181 4.142 4.320 0.005 0.000 0.219 190 A C 2.186 179.745 177.584 -0.041 0.000 1.169 190 A CA 1.178 53.197 52.037 -0.031 0.000 0.635 190 A CB -0.335 18.655 19.000 -0.017 0.000 0.810 190 A HN 0.364 nan 8.150 nan 0.000 0.446 191 Q N -0.806 119.014 119.800 0.033 0.000 1.993 191 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 191 Q C 2.036 177.977 176.000 -0.098 0.000 0.984 191 Q CA 1.421 57.262 55.803 0.064 0.000 0.837 191 Q CB -0.259 28.607 28.738 0.213 0.000 0.902 191 Q HN 0.546 nan 8.270 nan 0.000 0.423 192 E N 0.528 120.765 120.200 0.061 0.000 2.097 192 E HA -0.219 4.135 4.350 0.005 0.000 0.196 192 E C 2.104 178.662 176.600 -0.071 0.000 1.000 192 E CA 1.744 58.210 56.400 0.110 0.000 0.804 192 E CB -0.203 29.588 29.700 0.152 0.000 0.740 192 E HN 0.548 nan 8.360 nan 0.000 0.454 193 E N 0.391 120.510 120.200 -0.136 0.000 2.110 193 E HA -0.104 4.249 4.350 0.005 0.000 0.193 193 E C 2.269 178.622 176.600 -0.412 0.000 0.988 193 E CA 1.426 57.708 56.400 -0.196 0.000 0.804 193 E CB -1.287 28.336 29.700 -0.129 0.000 0.745 193 E HN 0.390 nan 8.360 nan 0.000 0.458 194 G N -0.619 107.735 108.800 -0.743 0.000 2.433 194 G HA2 -0.231 3.733 3.960 0.005 0.000 0.216 194 G HA3 -0.231 3.733 3.960 0.005 0.000 0.216 194 G C 1.643 175.445 174.900 -1.830 0.000 1.186 194 G CA 0.921 45.073 45.100 -1.580 0.000 0.779 194 G HN 0.653 nan 8.290 nan 0.000 0.543 195 W N 0.342 120.767 121.300 -1.458 0.000 2.355 195 W HA 0.021 4.684 4.660 0.006 0.000 0.309 195 W C 3.006 178.807 176.519 -1.196 0.000 1.206 195 W CA 0.750 57.372 57.345 -1.205 0.000 1.284 195 W CB -0.090 28.879 29.460 -0.818 0.000 1.145 195 W HN 0.052 nan 8.180 nan 0.000 0.502 196 R N 0.360 120.606 120.500 -0.424 0.000 2.113 196 R HA -0.261 4.082 4.340 0.005 0.000 0.244 196 R C 2.222 178.401 176.300 -0.202 0.000 1.142 196 R CA 2.069 58.051 56.100 -0.197 0.000 0.953 196 R CB -0.761 29.493 30.300 -0.076 0.000 0.860 196 R HN 0.213 nan 8.270 nan 0.000 0.438 197 A N -0.344 122.325 122.820 -0.252 0.000 1.902 197 A HA -0.209 4.114 4.320 0.005 0.000 0.217 197 A C 1.831 179.363 177.584 -0.087 0.000 1.181 197 A CA 1.335 53.285 52.037 -0.145 0.000 0.623 197 A CB -0.876 18.035 19.000 -0.149 0.000 0.818 197 A HN 0.702 nan 8.150 nan 0.000 0.443 198 W N 0.212 121.308 121.300 -0.340 0.000 2.409 198 W HA -0.079 4.584 4.660 0.006 0.000 0.299 198 W C 1.540 178.062 176.519 0.006 0.000 1.203 198 W CA 1.441 58.694 57.345 -0.154 0.000 1.298 198 W CB -0.531 28.851 29.460 -0.129 0.000 1.127 198 W HN 0.272 nan 8.180 nan 0.000 0.528 199 F N 1.183 121.060 119.950 -0.121 0.000 2.043 199 F HA -0.301 4.230 4.527 0.006 0.000 0.297 199 F C 2.909 178.548 175.800 -0.268 0.000 1.118 199 F CA 2.478 60.305 58.000 -0.288 0.000 1.202 199 F CB -1.924 36.999 39.000 -0.129 0.000 0.965 199 F HN -0.000 nan 8.300 nan 0.000 0.482 200 T N -1.976 112.596 114.554 0.030 0.000 2.915 200 T HA -0.190 4.163 4.350 0.005 0.000 0.269 200 T C 1.746 176.410 174.700 -0.060 0.000 1.071 200 T CA 1.419 63.508 62.100 -0.018 0.000 1.132 200 T CB -0.496 68.373 68.868 0.000 0.000 0.878 200 T HN 0.512 nan 8.240 nan 0.000 0.479 201 E N 1.248 121.397 120.200 -0.084 0.000 2.107 201 E HA -0.108 4.245 4.350 0.005 0.000 0.191 201 E C 1.560 178.100 176.600 -0.099 0.000 0.982 201 E CA 0.961 57.327 56.400 -0.058 0.000 0.809 201 E CB 0.059 29.767 29.700 0.013 0.000 0.756 201 E HN 0.722 nan 8.360 nan 0.000 0.459 202 E N -0.582 119.469 120.200 -0.249 0.000 2.548 202 E HA 0.083 4.436 4.350 0.005 0.000 0.206 202 E C -0.262 176.203 176.600 -0.226 0.000 1.005 202 E CA 0.350 56.612 56.400 -0.231 0.000 0.951 202 E CB 0.041 29.574 29.700 -0.279 0.000 1.035 202 E HN 0.399 nan 8.360 nan 0.000 0.470 203 N N 1.150 119.736 118.700 -0.190 0.000 2.664 203 N HA -0.123 4.620 4.740 0.005 0.000 0.296 203 N C -0.078 175.339 175.510 -0.155 0.000 1.153 203 N CA 0.943 53.913 53.050 -0.133 0.000 0.765 203 N CB -2.026 36.413 38.487 -0.079 0.000 0.962 203 N HN 0.158 nan 8.380 nan 0.000 0.564 204 V N -2.872 116.921 119.914 -0.203 0.000 2.864 204 V HA 0.889 5.012 4.120 0.005 0.000 0.314 204 V C 0.059 176.010 176.094 -0.239 0.000 1.073 204 V CA -1.215 60.965 62.300 -0.200 0.000 0.956 204 V CB 2.384 34.061 31.823 -0.244 0.000 1.023 204 V HN 0.594 nan 8.190 nan 0.000 0.435 205 E N 3.232 123.303 120.200 -0.214 0.000 2.325 205 E HA 0.469 4.822 4.350 0.005 0.000 0.248 205 E C -2.772 173.686 176.600 -0.236 0.000 0.912 205 E CA -1.453 54.795 56.400 -0.253 0.000 0.782 205 E CB 2.232 31.840 29.700 -0.153 0.000 1.264 205 E HN 0.771 nan 8.360 nan 0.000 0.417 206 P HA 0.308 nan 4.420 nan 0.000 0.286 206 P C -0.180 177.032 177.300 -0.147 0.000 1.261 206 P CA -0.801 62.167 63.100 -0.220 0.000 0.821 206 P CB 0.868 32.388 31.700 -0.301 0.000 1.013 207 I N 1.836 122.358 120.570 -0.079 0.000 2.996 207 I HA -0.096 4.077 4.170 0.005 0.000 0.310 207 I C 0.873 176.952 176.117 -0.064 0.000 1.225 207 I CA 0.873 62.132 61.300 -0.069 0.000 1.442 207 I CB -1.312 36.658 38.000 -0.050 0.000 1.334 207 I HN 0.388 nan 8.210 nan 0.000 0.550 208 D N 4.908 125.261 120.400 -0.079 0.000 2.252 208 D HA 0.797 5.440 4.640 0.005 0.000 0.245 208 D C -1.330 174.896 176.300 -0.125 0.000 1.009 208 D CA -0.263 53.712 54.000 -0.040 0.000 0.870 208 D CB 1.338 42.136 40.800 -0.003 0.000 1.251 208 D HN 0.225 nan 8.370 nan 0.000 0.460 209 V N 2.407 122.225 119.914 -0.159 0.000 2.924 209 V HA 0.266 4.390 4.120 0.005 0.000 0.300 209 V C -0.938 174.824 176.094 -0.553 0.000 1.227 209 V CA -1.104 60.983 62.300 -0.355 0.000 0.954 209 V CB 1.824 33.472 31.823 -0.291 0.000 1.055 209 V HN 0.684 nan 8.190 nan 0.000 0.429 210 D N 2.385 122.485 120.400 -0.500 0.000 2.294 210 D HA 0.190 4.833 4.640 0.005 0.000 0.250 210 D C 0.725 176.974 176.300 -0.085 0.000 1.058 210 D CA -0.479 53.244 54.000 -0.461 0.000 0.950 210 D CB 1.493 42.146 40.800 -0.246 0.000 1.158 210 D HN 0.467 nan 8.370 nan 0.000 0.453 211 Y N 2.216 122.422 120.300 -0.156 0.000 2.114 211 Y HA 0.010 4.564 4.550 0.006 0.000 0.284 211 Y C -1.147 174.762 175.900 0.014 0.000 1.143 211 Y CA 1.191 59.263 58.100 -0.047 0.000 1.135 211 Y CB -1.675 36.773 38.460 -0.020 0.000 0.980 211 Y HN 0.312 nan 8.280 nan 0.000 0.499 212 P HA -0.284 nan 4.420 nan 0.000 0.217 212 P C 1.455 178.701 177.300 -0.091 0.000 1.158 212 P CA 2.420 65.397 63.100 -0.204 0.000 0.887 212 P CB -0.563 31.096 31.700 -0.067 0.000 0.792 213 Y N -0.121 120.106 120.300 -0.123 0.000 2.128 213 Y HA -0.238 4.315 4.550 0.005 0.000 0.284 213 Y C 2.246 178.092 175.900 -0.090 0.000 1.154 213 Y CA 1.150 59.196 58.100 -0.089 0.000 1.149 213 Y CB -0.848 37.570 38.460 -0.070 0.000 0.976 213 Y HN -0.200 nan 8.280 nan 0.000 0.505 214 L N -0.190 121.195 121.223 0.270 0.000 2.083 214 L HA -0.142 4.202 4.340 0.005 0.000 0.209 214 L C 2.547 179.439 176.870 0.036 0.000 1.083 214 L CA 2.550 57.500 54.840 0.182 0.000 0.752 214 L CB -1.255 40.900 42.059 0.160 0.000 0.899 214 L HN 0.473 nan 8.230 nan 0.000 0.433 215 W N -1.005 120.225 121.300 -0.116 0.000 2.800 215 W HA 0.204 4.868 4.660 0.005 0.000 0.249 215 W C 2.526 178.963 176.519 -0.137 0.000 1.294 215 W CA 1.457 58.688 57.345 -0.190 0.000 1.402 215 W CB -1.111 28.024 29.460 -0.541 0.000 1.126 215 W HN 0.362 nan 8.180 nan 0.000 0.652 216 R N 0.791 121.211 120.500 -0.133 0.000 2.005 216 R HA -0.022 4.322 4.340 0.005 0.000 0.213 216 R C 1.554 177.797 176.300 -0.094 0.000 1.308 216 R CA 1.288 57.317 56.100 -0.119 0.000 1.022 216 R CB -1.877 28.330 30.300 -0.154 0.000 0.883 216 R HN 0.678 nan 8.270 nan 0.000 0.470 217 N N 1.829 120.452 118.700 -0.128 0.000 2.586 217 N HA 0.056 4.799 4.740 0.005 0.000 0.206 217 N C 1.289 176.806 175.510 0.011 0.000 1.377 217 N CA -0.019 52.973 53.050 -0.097 0.000 0.871 217 N CB 0.022 38.367 38.487 -0.236 0.000 1.107 217 N HN 0.229 nan 8.380 nan 0.000 0.462 218 L N 0.629 121.862 121.223 0.017 0.000 2.054 218 L HA -0.303 4.041 4.340 0.005 0.000 0.220 218 L C 1.818 178.705 176.870 0.028 0.000 1.081 218 L CA 1.772 56.633 54.840 0.036 0.000 0.780 218 L CB -0.687 41.386 42.059 0.025 0.000 0.893 218 L HN 0.332 nan 8.230 nan 0.000 0.438 219 T N -1.335 113.226 114.554 0.011 0.000 2.995 219 T HA -0.167 4.186 4.350 0.005 0.000 0.269 219 T C 1.664 176.371 174.700 0.012 0.000 1.091 219 T CA 0.909 63.012 62.100 0.006 0.000 1.128 219 T CB 0.031 68.897 68.868 -0.003 0.000 0.891 219 T HN 0.398 nan 8.240 nan 0.000 0.492 220 E N 0.563 120.779 120.200 0.026 0.000 2.015 220 E HA -0.099 4.254 4.350 0.005 0.000 0.191 220 E C 2.272 178.905 176.600 0.055 0.000 0.991 220 E CA 0.993 57.422 56.400 0.047 0.000 0.802 220 E CB -0.005 29.742 29.700 0.079 0.000 0.759 220 E HN 0.226 nan 8.360 nan 0.000 0.447 221 V N 0.999 120.960 119.914 0.078 0.000 2.287 221 V HA -0.263 3.860 4.120 0.005 0.000 0.248 221 V C 2.524 178.619 176.094 0.001 0.000 1.053 221 V CA 1.501 63.831 62.300 0.050 0.000 1.027 221 V CB -0.546 31.316 31.823 0.064 0.000 0.646 221 V HN 0.177 nan 8.190 nan 0.000 0.447 222 V N 1.091 121.003 119.914 -0.002 0.000 2.282 222 V HA -0.247 3.876 4.120 0.005 0.000 0.249 222 V C 2.659 178.730 176.094 -0.039 0.000 1.057 222 V CA 2.356 64.638 62.300 -0.030 0.000 1.032 222 V CB -1.587 30.225 31.823 -0.018 0.000 0.645 222 V HN 0.616 nan 8.190 nan 0.000 0.447 223 G N -0.734 108.055 108.800 -0.019 0.000 2.459 223 G HA2 -0.313 3.650 3.960 0.005 0.000 0.217 223 G HA3 -0.313 3.650 3.960 0.005 0.000 0.217 223 G C 1.712 176.597 174.900 -0.024 0.000 1.183 223 G CA 1.976 47.065 45.100 -0.018 0.000 0.776 223 G HN 0.545 nan 8.290 nan 0.000 0.552 224 T N 0.676 115.218 114.554 -0.019 0.000 2.665 224 T HA -0.073 4.280 4.350 0.005 0.000 0.268 224 T C 2.357 177.030 174.700 -0.044 0.000 1.035 224 T CA 2.448 64.534 62.100 -0.023 0.000 1.151 224 T CB -0.574 68.283 68.868 -0.018 0.000 0.862 224 T HN 0.087 nan 8.240 nan 0.000 0.438 225 V N 0.835 120.705 119.914 -0.072 0.000 2.332 225 V HA -0.140 3.983 4.120 0.005 0.000 0.248 225 V C 2.713 178.738 176.094 -0.115 0.000 1.055 225 V CA 1.512 63.738 62.300 -0.124 0.000 1.038 225 V CB -0.576 31.115 31.823 -0.221 0.000 0.651 225 V HN 0.594 nan 8.190 nan 0.000 0.450 226 L N -0.545 120.624 121.223 -0.089 0.000 2.027 226 L HA -0.151 4.192 4.340 0.005 0.000 0.206 226 L C 2.720 179.570 176.870 -0.032 0.000 1.074 226 L CA 1.609 56.410 54.840 -0.064 0.000 0.745 226 L CB -0.408 41.623 42.059 -0.046 0.000 0.898 226 L HN 0.393 nan 8.230 nan 0.000 0.433 227 E N -0.025 120.161 120.200 -0.024 0.000 2.049 227 E HA -0.304 4.049 4.350 0.005 0.000 0.198 227 E C 2.137 178.732 176.600 -0.008 0.000 1.007 227 E CA 1.372 57.764 56.400 -0.012 0.000 0.809 227 E CB -0.292 29.402 29.700 -0.010 0.000 0.749 227 E HN 0.545 nan 8.360 nan 0.000 0.450 228 A N 1.045 123.855 122.820 -0.016 0.000 2.032 228 A HA -0.170 4.154 4.320 0.005 0.000 0.221 228 A C 2.059 179.649 177.584 0.010 0.000 1.165 228 A CA 1.237 53.270 52.037 -0.007 0.000 0.645 228 A CB -0.503 18.487 19.000 -0.017 0.000 0.807 228 A HN 0.162 nan 8.150 nan 0.000 0.453 229 L N -1.205 120.021 121.223 0.004 0.000 2.611 229 L HA 0.257 4.601 4.340 0.005 0.000 0.229 229 L C 1.418 178.311 176.870 0.037 0.000 1.137 229 L CA 0.356 55.218 54.840 0.037 0.000 0.901 229 L CB -0.140 41.943 42.059 0.039 0.000 1.098 229 L HN 0.527 nan 8.230 nan 0.000 0.456 230 G N 0.317 109.130 108.800 0.021 0.000 2.246 230 G HA2 -0.221 3.742 3.960 0.005 0.000 0.273 230 G HA3 -0.221 3.742 3.960 0.005 0.000 0.273 230 G C 0.006 174.917 174.900 0.018 0.000 1.055 230 G CA -0.058 45.054 45.100 0.020 0.000 0.851 230 G HN 0.358 nan 8.290 nan 0.000 0.500 231 Q N -0.197 119.610 119.800 0.011 0.000 2.377 231 Q HA 0.403 4.746 4.340 0.005 0.000 0.271 231 Q C -0.368 175.634 176.000 0.003 0.000 1.077 231 Q CA -0.831 54.978 55.803 0.010 0.000 0.820 231 Q CB 1.967 30.713 28.738 0.013 0.000 1.347 231 Q HN 0.463 nan 8.270 nan 0.000 0.444 232 D N 2.192 122.595 120.400 0.004 0.000 2.472 232 D HA 0.017 4.660 4.640 0.005 0.000 0.248 232 D C -1.681 174.617 176.300 -0.003 0.000 1.174 232 D CA -0.879 53.122 54.000 0.001 0.000 0.883 232 D CB 0.957 41.758 40.800 0.002 0.000 1.149 232 D HN 0.108 nan 8.370 nan 0.000 0.488 233 P HA -0.074 nan 4.420 nan 0.000 0.223 233 P C 1.290 178.586 177.300 -0.006 0.000 1.151 233 P CA 1.231 64.326 63.100 -0.008 0.000 0.787 233 P CB -0.019 31.677 31.700 -0.006 0.000 0.788 234 R N 0.108 120.605 120.500 -0.004 0.000 2.377 234 R HA -0.034 4.309 4.340 0.005 0.000 0.207 234 R C 1.862 178.160 176.300 -0.003 0.000 1.075 234 R CA 1.030 57.128 56.100 -0.003 0.000 1.035 234 R CB -2.114 28.185 30.300 -0.002 0.000 0.857 234 R HN 0.278 nan 8.270 nan 0.000 0.475 235 L N 0.037 121.258 121.223 -0.004 0.000 2.492 235 L HA 0.240 4.583 4.340 0.005 0.000 0.223 235 L C 1.518 178.385 176.870 -0.005 0.000 1.132 235 L CA 0.172 55.010 54.840 -0.004 0.000 0.850 235 L CB -0.067 41.991 42.059 -0.002 0.000 0.966 235 L HN 0.467 nan 8.230 nan 0.000 0.454 236 A N 1.306 124.122 122.820 -0.007 0.000 2.545 236 A HA 0.251 4.574 4.320 0.005 0.000 0.253 236 A C -2.109 175.473 177.584 -0.003 0.000 1.074 236 A CA -0.984 51.049 52.037 -0.007 0.000 0.760 236 A CB -0.694 18.302 19.000 -0.007 0.000 1.005 236 A HN -0.020 nan 8.150 nan 0.000 0.506 237 P HA 0.102 nan 4.420 nan 0.000 0.265 237 P C -0.124 177.175 177.300 -0.002 0.000 1.193 237 P CA 0.026 63.126 63.100 -0.001 0.000 0.765 237 P CB 0.454 32.155 31.700 0.002 0.000 0.823 238 K N 3.626 124.024 120.400 -0.003 0.000 2.126 238 K HA 0.387 4.710 4.320 0.005 0.000 0.257 238 K C -1.636 174.960 176.600 -0.008 0.000 1.007 238 K CA -1.570 54.713 56.287 -0.006 0.000 0.928 238 K CB -0.716 31.780 32.500 -0.007 0.000 1.013 238 K HN 0.363 nan 8.250 nan 0.000 0.473 251 E N 2.535 122.766 120.200 0.052 0.000 2.160 251 E HA -0.172 4.181 4.350 0.005 0.000 0.195 251 E C 0.815 177.601 176.600 0.310 0.000 0.991 251 E CA 1.372 57.864 56.400 0.152 0.000 0.810 251 E CB 0.161 29.965 29.700 0.173 0.000 0.742 251 E HN 0.495 nan 8.360 nan 0.000 0.466 252 W N -0.093 121.252 121.300 0.075 0.000 2.418 252 W HA -0.035 4.632 4.660 0.012 0.000 0.292 252 W C 2.181 178.812 176.519 0.186 0.000 1.213 252 W CA 0.053 57.487 57.345 0.148 0.000 1.283 252 W CB -1.108 28.532 29.460 0.300 0.000 1.119 252 W HN -0.020 nan 8.180 nan 0.000 0.542 253 V N 1.238 121.371 119.914 0.364 0.000 2.287 253 V HA -0.321 3.802 4.120 0.005 0.000 0.248 253 V C 2.641 178.887 176.094 0.253 0.000 1.053 253 V CA 3.158 65.624 62.300 0.277 0.000 1.027 253 V CB -1.599 30.332 31.823 0.181 0.000 0.646 253 V HN 0.295 nan 8.190 nan 0.000 0.447 254 E N 0.426 120.737 120.200 0.184 0.000 2.007 254 E HA -0.309 4.044 4.350 0.005 0.000 0.194 254 E C 2.398 179.063 176.600 0.107 0.000 0.999 254 E CA 2.436 58.912 56.400 0.127 0.000 0.811 254 E CB -1.165 28.585 29.700 0.083 0.000 0.762 254 E HN 0.645 nan 8.360 nan 0.000 0.450 255 R N -0.627 119.906 120.500 0.056 0.000 2.332 255 R HA -0.115 4.228 4.340 0.005 0.000 0.239 255 R C 2.068 178.326 176.300 -0.070 0.000 1.160 255 R CA 1.995 58.015 56.100 -0.134 0.000 1.020 255 R CB -1.531 28.518 30.300 -0.418 0.000 0.859 255 R HN 0.812 nan 8.270 nan 0.000 0.478 256 Y N -0.141 120.208 120.300 0.081 0.000 2.441 256 Y HA 0.154 4.706 4.550 0.003 0.000 0.288 256 Y C 2.421 178.393 175.900 0.119 0.000 1.118 256 Y CA 0.534 58.764 58.100 0.217 0.000 1.215 256 Y CB 0.411 39.060 38.460 0.315 0.000 1.118 256 Y HN 0.187 nan 8.280 nan 0.000 0.547 257 R N 0.368 120.975 120.500 0.178 0.000 2.096 257 R HA -0.245 4.098 4.340 0.005 0.000 0.240 257 R C 2.644 178.918 176.300 -0.043 0.000 1.139 257 R CA 2.403 58.542 56.100 0.065 0.000 0.952 257 R CB -0.643 29.719 30.300 0.104 0.000 0.854 257 R HN 0.360 nan 8.270 nan 0.000 0.436 258 R N 1.510 121.992 120.500 -0.030 0.000 2.083 258 R HA -0.173 4.170 4.340 0.005 0.000 0.237 258 R C 1.799 178.041 176.300 -0.097 0.000 1.137 258 R CA 2.199 58.267 56.100 -0.053 0.000 0.951 258 R CB -1.567 28.706 30.300 -0.045 0.000 0.851 258 R HN 0.265 nan 8.270 nan 0.000 0.434 259 D N 0.008 120.331 120.400 -0.128 0.000 2.149 259 D HA -0.026 4.618 4.640 0.005 0.000 0.198 259 D C 2.222 178.364 176.300 -0.265 0.000 0.990 259 D CA 1.689 55.592 54.000 -0.161 0.000 0.839 259 D CB -0.313 40.435 40.800 -0.086 0.000 0.948 259 D HN 0.575 nan 8.370 nan 0.000 0.460 260 A N 0.376 122.939 122.820 -0.429 0.000 1.858 260 A HA -0.267 4.056 4.320 0.005 0.000 0.216 260 A C 2.144 179.624 177.584 -0.174 0.000 1.190 260 A CA 1.799 53.602 52.037 -0.390 0.000 0.617 260 A CB -0.779 17.991 19.000 -0.384 0.000 0.827 260 A HN 0.197 nan 8.150 nan 0.000 0.443 261 Q N -0.674 119.052 119.800 -0.123 0.000 2.014 261 Q HA -0.221 4.122 4.340 0.005 0.000 0.207 261 Q C 2.404 178.366 176.000 -0.062 0.000 0.993 261 Q CA 2.151 57.913 55.803 -0.068 0.000 0.850 261 Q CB -0.162 28.548 28.738 -0.047 0.000 0.916 261 Q HN 0.649 nan 8.270 nan 0.000 0.417 262 R N -0.032 120.426 120.500 -0.069 0.000 2.103 262 R HA -0.149 4.195 4.340 0.005 0.000 0.242 262 R C 0.693 176.962 176.300 -0.051 0.000 1.142 262 R CA 1.478 57.546 56.100 -0.054 0.000 0.960 262 R CB -0.025 30.243 30.300 -0.054 0.000 0.858 262 R HN 0.330 nan 8.270 nan 0.000 0.439 263 D N -1.855 118.506 120.400 -0.066 0.000 2.469 263 D HA 0.135 4.778 4.640 0.005 0.000 0.215 263 D C 0.476 176.749 176.300 -0.045 0.000 1.154 263 D CA 0.453 54.421 54.000 -0.052 0.000 0.832 263 D CB 1.136 41.904 40.800 -0.053 0.000 1.008 263 D HN 0.325 nan 8.370 nan 0.000 0.506 264 G N 1.817 110.587 108.800 -0.049 0.000 2.273 264 G HA2 -0.296 3.668 3.960 0.005 0.000 0.280 264 G HA3 -0.296 3.668 3.960 0.005 0.000 0.280 264 G C 0.221 175.107 174.900 -0.023 0.000 1.047 264 G CA 0.086 45.168 45.100 -0.030 0.000 0.869 264 G HN 0.312 nan 8.290 nan 0.000 0.502 265 L N -0.225 120.967 121.223 -0.052 0.000 2.453 265 L HA 0.396 4.740 4.340 0.005 0.000 0.261 265 L C -1.345 175.560 176.870 0.058 0.000 1.179 265 L CA -2.126 52.707 54.840 -0.012 0.000 0.813 265 L CB 0.318 42.325 42.059 -0.088 0.000 1.110 265 L HN -0.049 nan 8.230 nan 0.000 0.466 266 P HA 0.197 nan 4.420 nan 0.000 0.267 266 P C -1.025 176.408 177.300 0.221 0.000 1.200 266 P CA 0.191 63.374 63.100 0.139 0.000 0.772 266 P CB 0.557 32.321 31.700 0.107 0.000 0.855 267 L N 0.000 121.310 121.223 0.146 0.000 2.949 267 L HA 0.000 4.343 4.340 0.005 0.000 0.249 267 L CA 0.000 54.931 54.840 0.151 0.000 0.813 267 L CB 0.000 42.150 42.059 0.152 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502