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 1vhg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKSLQKPTIL NVETVARSRL FTVESVDLEF SNGVRRVYER XRPTNREAVX DATA SEQUENCE IVPIVDDHLI LIREYAVGTE SYELGFSKGL IDPGESVYEA ANRELKEEVG DATA SEQUENCE FGANDLTFLK KLSXAPSYFS SKXNIVVAQD LYPESLEGDE PEPLPQVRWP DATA SEQUENCE LAHXXDLLED PDFNEARNVS ALFLVREWLK GQGRV 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 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 K N 0.983 121.386 120.400 0.005 0.000 2.522 3 K HA 0.949 5.269 4.320 -0.000 0.000 0.275 3 K C 0.153 176.758 176.600 0.007 0.000 1.006 3 K CA -0.216 56.074 56.287 0.005 0.000 0.890 3 K CB 0.200 32.704 32.500 0.006 0.000 1.475 3 K HN 1.448 nan 8.250 nan 0.000 0.441 4 S N 0.253 115.957 115.700 0.006 0.000 2.554 4 S HA 0.395 4.865 4.470 -0.000 0.000 0.290 4 S C 0.604 175.210 174.600 0.010 0.000 1.309 4 S CA -0.078 58.126 58.200 0.007 0.000 1.047 4 S CB -0.500 62.703 63.200 0.005 0.000 0.828 4 S HN 0.643 nan 8.310 nan 0.000 0.509 5 L N 3.111 124.341 121.223 0.012 0.000 2.451 5 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 5 L C 1.059 177.938 176.870 0.015 0.000 1.258 5 L CA 0.041 54.892 54.840 0.017 0.000 1.132 5 L CB -0.106 41.963 42.059 0.016 0.000 1.361 5 L HN 0.769 nan 8.230 nan 0.000 0.438 6 Q N 4.538 124.349 119.800 0.018 0.000 2.314 6 Q HA 0.152 4.492 4.340 -0.000 0.000 0.257 6 Q C -0.344 175.659 176.000 0.006 0.000 0.975 6 Q CA -0.570 55.238 55.803 0.008 0.000 0.933 6 Q CB 0.776 29.518 28.738 0.007 0.000 1.195 6 Q HN 0.414 nan 8.270 nan 0.000 0.426 7 K N 5.002 125.393 120.400 -0.015 0.000 2.527 7 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 7 K C -2.053 174.489 176.600 -0.096 0.000 0.981 7 K CA -0.885 55.375 56.287 -0.045 0.000 1.009 7 K CB -0.145 32.320 32.500 -0.059 0.000 0.895 7 K HN 0.517 nan 8.250 nan 0.000 0.493 8 P HA -0.054 nan 4.420 nan 0.000 0.271 8 P C -0.331 176.797 177.300 -0.286 0.000 1.233 8 P CA -0.211 62.664 63.100 -0.375 0.000 0.789 8 P CB 0.508 31.627 31.700 -0.968 0.000 0.951 9 T N -0.814 113.588 114.554 -0.254 0.000 2.859 9 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 9 T C 0.115 174.698 174.700 -0.194 0.000 1.005 9 T CA -0.875 61.120 62.100 -0.175 0.000 1.025 9 T CB -0.010 68.792 68.868 -0.110 0.000 0.977 9 T HN 0.173 nan 8.240 nan 0.000 0.458 10 I N 5.280 125.759 120.570 -0.152 0.000 2.322 10 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 10 I C 1.064 177.125 176.117 -0.095 0.000 1.060 10 I CA -0.463 60.757 61.300 -0.134 0.000 1.309 10 I CB 0.769 38.704 38.000 -0.108 0.000 1.415 10 I HN 0.667 nan 8.210 nan 0.000 0.492 11 L N 4.971 126.139 121.223 -0.091 0.000 2.249 11 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 11 L C 0.586 177.429 176.870 -0.045 0.000 1.090 11 L CA 0.527 55.331 54.840 -0.061 0.000 0.802 11 L CB -0.258 41.768 42.059 -0.055 0.000 0.947 11 L HN 0.648 nan 8.230 nan 0.000 0.453 12 N N -1.444 117.229 118.700 -0.045 0.000 2.745 12 N HA 0.478 5.218 4.740 -0.000 0.000 0.256 12 N C -1.717 173.778 175.510 -0.024 0.000 1.268 12 N CA -0.397 52.636 53.050 -0.028 0.000 0.887 12 N CB 2.195 40.671 38.487 -0.018 0.000 1.575 12 N HN -0.260 nan 8.380 nan 0.000 0.496 13 V N 1.384 121.289 119.914 -0.015 0.000 2.638 13 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 13 V C -0.821 175.273 176.094 -0.000 0.000 1.052 13 V CA -0.642 61.653 62.300 -0.007 0.000 0.885 13 V CB 1.584 33.401 31.823 -0.009 0.000 0.999 13 V HN 0.756 nan 8.190 nan 0.000 0.424 14 E N 2.312 122.516 120.200 0.006 0.000 2.343 14 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 14 E C -1.339 175.268 176.600 0.013 0.000 0.910 14 E CA -0.580 55.825 56.400 0.008 0.000 0.757 14 E CB 2.445 32.150 29.700 0.007 0.000 1.218 14 E HN 0.547 nan 8.360 nan 0.000 0.435 15 T N 2.943 117.505 114.554 0.013 0.000 2.761 15 T HA 0.153 4.503 4.350 -0.000 0.000 0.296 15 T C 0.642 175.351 174.700 0.016 0.000 0.934 15 T CA -0.267 61.843 62.100 0.017 0.000 1.091 15 T CB 1.207 70.086 68.868 0.018 0.000 0.896 15 T HN 0.359 nan 8.240 nan 0.000 0.515 16 V N 2.349 122.273 119.914 0.016 0.000 3.263 16 V HA 0.471 4.591 4.120 -0.000 0.000 0.248 16 V C 0.790 176.891 176.094 0.012 0.000 1.145 16 V CA 0.782 63.090 62.300 0.012 0.000 1.107 16 V CB 0.173 32.003 31.823 0.011 0.000 0.797 16 V HN 0.997 nan 8.190 nan 0.000 0.467 17 A N 0.965 123.796 122.820 0.018 0.000 2.566 17 A HA 0.827 5.146 4.320 -0.000 0.000 0.297 17 A C -0.838 176.771 177.584 0.041 0.000 1.059 17 A CA -0.791 51.259 52.037 0.022 0.000 0.691 17 A CB 1.324 20.331 19.000 0.011 0.000 1.282 17 A HN 0.373 nan 8.150 nan 0.000 0.401 18 R N 0.605 121.132 120.500 0.045 0.000 2.515 18 R HA 0.713 5.053 4.340 -0.000 0.000 0.291 18 R C -0.292 176.049 176.300 0.069 0.000 1.046 18 R CA -0.053 56.084 56.100 0.061 0.000 0.914 18 R CB 1.603 31.930 30.300 0.045 0.000 1.191 18 R HN 0.929 nan 8.270 nan 0.000 0.435 19 S N 1.601 117.366 115.700 0.108 0.000 2.748 19 S HA 0.358 4.828 4.470 -0.000 0.000 0.299 19 S C 0.919 175.573 174.600 0.090 0.000 1.119 19 S CA -0.984 57.286 58.200 0.117 0.000 0.997 19 S CB 1.887 65.212 63.200 0.209 0.000 1.223 19 S HN 0.805 nan 8.310 nan 0.000 0.541 20 R N -0.813 119.735 120.500 0.080 0.000 2.073 20 R HA 0.083 4.423 4.340 -0.000 0.000 0.234 20 R C 1.498 177.792 176.300 -0.009 0.000 1.134 20 R CA 1.625 57.744 56.100 0.033 0.000 0.952 20 R CB -0.622 29.694 30.300 0.027 0.000 0.850 20 R HN 0.708 nan 8.270 nan 0.000 0.433 21 L N -1.176 120.020 121.223 -0.044 0.000 2.609 21 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 21 L C -0.327 176.311 176.870 -0.387 0.000 1.087 21 L CA 0.037 54.724 54.840 -0.256 0.000 0.874 21 L CB 0.477 42.270 42.059 -0.442 0.000 1.114 21 L HN -0.049 nan 8.230 nan 0.000 0.488 22 F N -0.882 119.084 119.950 0.027 0.000 2.469 22 F HA 0.547 5.074 4.527 -0.000 0.000 0.332 22 F C 0.471 176.286 175.800 0.026 0.000 1.103 22 F CA -0.807 57.215 58.000 0.037 0.000 0.979 22 F CB 1.867 40.889 39.000 0.037 0.000 1.137 22 F HN -0.387 nan 8.300 nan 0.000 0.463 23 T N 3.436 118.108 114.554 0.197 0.000 2.985 23 T HA 0.464 4.814 4.350 -0.000 0.000 0.315 23 T C -1.601 173.159 174.700 0.100 0.000 1.001 23 T CA -0.610 61.559 62.100 0.114 0.000 1.016 23 T CB 0.575 69.483 68.868 0.067 0.000 0.993 23 T HN 0.589 nan 8.240 nan 0.000 0.454 24 V N 5.047 125.007 119.914 0.077 0.000 2.439 24 V HA 0.670 4.790 4.120 -0.000 0.000 0.282 24 V C -0.290 175.822 176.094 0.030 0.000 1.039 24 V CA -0.286 62.040 62.300 0.043 0.000 0.913 24 V CB 1.023 32.854 31.823 0.014 0.000 0.983 24 V HN 0.962 nan 8.190 nan 0.000 0.460 25 E N 4.024 124.240 120.200 0.027 0.000 2.222 25 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 25 E C -0.909 175.711 176.600 0.032 0.000 0.963 25 E CA -0.691 55.724 56.400 0.026 0.000 0.837 25 E CB 1.900 31.615 29.700 0.024 0.000 1.183 25 E HN 0.632 nan 8.360 nan 0.000 0.403 26 S N 0.978 116.697 115.700 0.031 0.000 2.437 26 S HA 0.394 4.864 4.470 -0.000 0.000 0.305 26 S C -0.930 173.693 174.600 0.039 0.000 1.109 26 S CA -0.645 57.581 58.200 0.042 0.000 1.099 26 S CB 0.694 63.913 63.200 0.033 0.000 1.004 26 S HN 0.283 nan 8.310 nan 0.000 0.475 27 V N 4.730 124.679 119.914 0.059 0.000 2.444 27 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 27 V C -0.816 175.275 176.094 -0.005 0.000 1.022 27 V CA -0.961 61.350 62.300 0.018 0.000 0.850 27 V CB 1.889 33.717 31.823 0.007 0.000 0.992 27 V HN 0.744 nan 8.190 nan 0.000 0.426 28 D N 4.788 125.166 120.400 -0.036 0.000 2.316 28 D HA 0.583 5.223 4.640 -0.000 0.000 0.245 28 D C -0.396 175.825 176.300 -0.132 0.000 1.171 28 D CA 0.235 54.202 54.000 -0.054 0.000 0.856 28 D CB 1.084 41.864 40.800 -0.034 0.000 1.090 28 D HN 0.349 nan 8.370 nan 0.000 0.476 29 L N 1.628 122.734 121.223 -0.194 0.000 2.319 29 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 29 L C 0.166 176.877 176.870 -0.266 0.000 1.011 29 L CA -0.818 53.810 54.840 -0.354 0.000 0.818 29 L CB 2.089 43.713 42.059 -0.725 0.000 1.316 29 L HN 0.246 nan 8.230 nan 0.000 0.432 30 E N 1.675 121.684 120.200 -0.319 0.000 2.460 30 E HA 0.343 4.693 4.350 -0.000 0.000 0.249 30 E C -1.277 175.204 176.600 -0.199 0.000 0.962 30 E CA -0.531 55.779 56.400 -0.151 0.000 0.787 30 E CB 0.915 30.569 29.700 -0.077 0.000 1.341 30 E HN 0.274 nan 8.360 nan 0.000 0.407 31 F N 1.224 121.131 119.950 -0.073 0.000 2.485 31 F HA -0.032 4.494 4.527 -0.000 0.000 0.327 31 F C 2.224 177.999 175.800 -0.041 0.000 1.203 31 F CA 0.635 58.598 58.000 -0.062 0.000 1.295 31 F CB 0.803 39.769 39.000 -0.058 0.000 1.191 31 F HN 0.529 nan 8.300 nan 0.000 0.588 32 S N 0.551 116.339 115.700 0.147 0.000 2.469 32 S HA -0.212 4.258 4.470 -0.000 0.000 0.238 32 S C 1.253 175.894 174.600 0.068 0.000 0.998 32 S CA 1.251 59.495 58.200 0.073 0.000 0.957 32 S CB -0.771 62.462 63.200 0.054 0.000 0.764 32 S HN 0.754 nan 8.310 nan 0.000 0.514 33 N N 0.794 119.547 118.700 0.089 0.000 2.383 33 N HA 0.254 4.994 4.740 -0.000 0.000 0.192 33 N C 1.284 176.824 175.510 0.049 0.000 1.141 33 N CA 0.667 53.748 53.050 0.050 0.000 0.851 33 N CB -0.454 38.050 38.487 0.028 0.000 0.976 33 N HN 0.614 nan 8.380 nan 0.000 0.465 34 G N -0.896 107.945 108.800 0.068 0.000 2.195 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 34 G C -0.196 174.749 174.900 0.074 0.000 0.984 34 G CA 0.192 45.326 45.100 0.055 0.000 0.633 34 G HN 0.311 nan 8.290 nan 0.000 0.525 35 V N 1.882 121.856 119.914 0.101 0.000 2.655 35 V HA 0.392 4.512 4.120 -0.000 0.000 0.300 35 V C 1.084 177.292 176.094 0.191 0.000 1.044 35 V CA 0.279 62.642 62.300 0.105 0.000 1.095 35 V CB 1.077 32.921 31.823 0.035 0.000 0.952 35 V HN 0.413 nan 8.190 nan 0.000 0.485 36 R N 3.460 124.039 120.500 0.131 0.000 2.589 36 R HA 0.829 5.169 4.340 -0.000 0.000 0.293 36 R C -0.652 175.736 176.300 0.146 0.000 0.963 36 R CA -0.942 55.231 56.100 0.122 0.000 0.905 36 R CB 1.990 32.324 30.300 0.056 0.000 1.144 36 R HN 0.588 nan 8.270 nan 0.000 0.459 37 R N 0.551 121.140 120.500 0.148 0.000 2.692 37 R HA 0.387 4.727 4.340 -0.000 0.000 0.269 37 R C -1.803 174.580 176.300 0.139 0.000 1.030 37 R CA -0.575 55.638 56.100 0.188 0.000 0.882 37 R CB 2.104 32.612 30.300 0.348 0.000 1.250 37 R HN 0.328 nan 8.270 nan 0.000 0.465 38 V N 3.811 123.853 119.914 0.213 0.000 2.357 38 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 38 V C -0.944 175.382 176.094 0.388 0.000 1.018 38 V CA -0.715 61.704 62.300 0.198 0.000 0.841 38 V CB 1.080 32.974 31.823 0.117 0.000 0.991 38 V HN 0.542 nan 8.190 nan 0.000 0.437 39 Y N 2.066 122.393 120.300 0.045 0.000 2.457 39 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 39 Y C 0.556 176.480 175.900 0.039 0.000 1.119 39 Y CA -1.798 56.335 58.100 0.054 0.000 1.143 39 Y CB 1.577 40.069 38.460 0.053 0.000 1.230 39 Y HN 0.579 nan 8.280 nan 0.000 0.469 40 E N 2.625 122.923 120.200 0.162 0.000 2.199 40 E HA 0.601 4.951 4.350 -0.000 0.000 0.269 40 E C -0.783 175.878 176.600 0.103 0.000 0.899 40 E CA -0.896 55.556 56.400 0.086 0.000 0.772 40 E CB 2.617 32.329 29.700 0.019 0.000 1.155 40 E HN 0.660 nan 8.360 nan 0.000 0.408 44 P HA 0.025 nan 4.420 nan 0.000 0.264 44 P C -0.838 176.489 177.300 0.044 0.000 1.179 44 P CA 0.167 63.297 63.100 0.050 0.000 0.763 44 P CB 0.909 32.629 31.700 0.032 0.000 0.806 45 T N 0.571 115.154 114.554 0.048 0.000 2.896 45 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 45 T C 0.377 175.091 174.700 0.023 0.000 1.108 45 T CA -0.675 61.443 62.100 0.031 0.000 1.004 45 T CB 0.843 69.729 68.868 0.029 0.000 1.159 45 T HN 0.148 nan 8.240 nan 0.000 0.499 46 N N 0.657 119.363 118.700 0.010 0.000 2.236 46 N HA 0.226 4.966 4.740 -0.000 0.000 0.196 46 N C 0.203 175.709 175.510 -0.006 0.000 1.114 46 N CA -0.215 52.836 53.050 0.003 0.000 0.859 46 N CB 0.138 38.623 38.487 -0.003 0.000 0.982 46 N HN 0.348 nan 8.380 nan 0.000 0.493 47 R N 2.202 122.699 120.500 -0.006 0.000 2.404 47 R HA 0.059 4.399 4.340 -0.000 0.000 0.315 47 R C -0.296 175.993 176.300 -0.018 0.000 1.032 47 R CA 0.384 56.474 56.100 -0.016 0.000 0.992 47 R CB -0.070 30.219 30.300 -0.018 0.000 0.959 47 R HN 0.211 nan 8.270 nan 0.000 0.428 48 E N 2.290 122.472 120.200 -0.031 0.000 2.232 48 E HA 0.577 4.927 4.350 -0.000 0.000 0.265 48 E C -0.764 175.810 176.600 -0.044 0.000 1.001 48 E CA -1.113 55.265 56.400 -0.036 0.000 0.870 48 E CB 1.566 31.235 29.700 -0.052 0.000 1.175 48 E HN 0.645 nan 8.360 nan 0.000 0.407 49 A N 0.938 123.732 122.820 -0.043 0.000 2.350 49 A HA 0.685 5.005 4.320 -0.000 0.000 0.318 49 A C -0.831 176.723 177.584 -0.049 0.000 1.132 49 A CA -0.613 51.397 52.037 -0.044 0.000 0.811 49 A CB 1.762 20.738 19.000 -0.039 0.000 1.313 49 A HN 0.341 nan 8.150 nan 0.000 0.454 53 V N 6.750 126.560 119.914 -0.173 0.000 2.239 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.267 53 V C -2.242 173.814 176.094 -0.063 0.000 1.056 53 V CA -1.383 60.760 62.300 -0.261 0.000 0.830 53 V CB 0.943 32.423 31.823 -0.572 0.000 1.090 53 V HN 0.490 nan 8.190 nan 0.000 0.459 54 P HA 0.449 nan 4.420 nan 0.000 0.280 54 P C -0.586 176.784 177.300 0.116 0.000 1.244 54 P CA -0.104 63.047 63.100 0.085 0.000 0.784 54 P CB 1.232 33.010 31.700 0.130 0.000 0.913 55 I N 2.976 123.604 120.570 0.095 0.000 2.436 55 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 55 I C 0.734 176.900 176.117 0.082 0.000 1.010 55 I CA -0.758 60.614 61.300 0.121 0.000 1.098 55 I CB 2.223 40.306 38.000 0.139 0.000 1.266 55 I HN 0.109 nan 8.210 nan 0.000 0.434 56 V N 3.215 123.185 119.914 0.094 0.000 3.444 56 V HA 0.167 4.287 4.120 -0.000 0.000 0.210 56 V C 0.065 176.199 176.094 0.068 0.000 1.217 56 V CA 0.348 62.669 62.300 0.035 0.000 1.302 56 V CB 0.330 32.132 31.823 -0.036 0.000 1.341 56 V HN 0.644 nan 8.190 nan 0.000 0.522 57 D N 1.301 121.778 120.400 0.129 0.000 2.795 57 D HA 0.234 4.874 4.640 -0.000 0.000 0.335 57 D C -0.717 175.747 176.300 0.274 0.000 1.262 57 D CA 0.114 54.198 54.000 0.140 0.000 0.885 57 D CB 0.623 41.472 40.800 0.082 0.000 1.047 57 D HN 0.340 nan 8.370 nan 0.000 0.500 58 D N 0.725 121.228 120.400 0.173 0.000 3.068 58 D HA -0.166 4.474 4.640 -0.000 0.000 0.218 58 D C -0.315 175.986 176.300 0.001 0.000 1.145 58 D CA 1.133 55.187 54.000 0.089 0.000 0.896 58 D CB -1.107 39.718 40.800 0.042 0.000 1.105 58 D HN 0.528 nan 8.370 nan 0.000 0.423 59 H N -1.103 118.020 119.070 0.090 0.000 2.747 59 H HA 0.577 5.133 4.556 -0.000 0.000 0.371 59 H C -0.147 175.278 175.328 0.161 0.000 1.161 59 H CA -0.712 55.412 56.048 0.128 0.000 1.167 59 H CB 1.143 30.970 29.762 0.108 0.000 1.732 59 H HN -0.133 nan 8.280 nan 0.000 0.544 60 L N 2.410 123.834 121.223 0.334 0.000 2.292 60 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 60 L C -0.601 176.464 176.870 0.325 0.000 1.065 60 L CA -0.561 54.472 54.840 0.323 0.000 0.806 60 L CB 0.522 42.788 42.059 0.345 0.000 1.175 60 L HN 0.520 nan 8.230 nan 0.000 0.431 61 I N 5.326 126.072 120.570 0.293 0.000 2.291 61 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 61 I C -0.040 176.232 176.117 0.259 0.000 1.050 61 I CA -0.074 61.383 61.300 0.260 0.000 1.245 61 I CB 0.339 38.489 38.000 0.249 0.000 1.405 61 I HN 0.179 nan 8.210 nan 0.000 0.478 62 L N 6.757 128.097 121.223 0.195 0.000 2.358 62 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 62 L C 0.069 176.996 176.870 0.096 0.000 1.032 62 L CA -0.786 54.111 54.840 0.095 0.000 0.805 62 L CB 1.630 43.670 42.059 -0.032 0.000 1.253 62 L HN 0.485 nan 8.230 nan 0.000 0.452 63 I N -1.255 119.352 120.570 0.062 0.000 2.828 63 I HA 0.584 4.754 4.170 -0.000 0.000 0.302 63 I C -0.542 175.614 176.117 0.065 0.000 1.101 63 I CA -0.996 60.346 61.300 0.069 0.000 1.031 63 I CB 2.355 40.400 38.000 0.074 0.000 1.231 63 I HN 0.449 nan 8.210 nan 0.000 0.427 64 R N 2.786 123.334 120.500 0.080 0.000 2.294 64 R HA 0.525 4.865 4.340 -0.000 0.000 0.319 64 R C -0.944 175.476 176.300 0.200 0.000 0.984 64 R CA -0.557 55.615 56.100 0.119 0.000 0.861 64 R CB 1.706 32.046 30.300 0.067 0.000 1.104 64 R HN 0.702 nan 8.270 nan 0.000 0.451 65 E N 2.633 122.981 120.200 0.246 0.000 2.292 65 E HA 0.109 4.459 4.350 -0.000 0.000 0.272 65 E C -1.588 175.116 176.600 0.174 0.000 0.881 65 E CA -0.816 55.728 56.400 0.241 0.000 0.754 65 E CB 1.566 31.332 29.700 0.110 0.000 1.201 65 E HN 0.482 nan 8.360 nan 0.000 0.425 66 Y N 2.827 123.070 120.300 -0.094 0.000 2.425 66 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 66 Y C -0.775 174.982 175.900 -0.237 0.000 1.157 66 Y CA 0.011 57.792 58.100 -0.531 0.000 1.372 66 Y CB 0.903 38.942 38.460 -0.703 0.000 1.253 66 Y HN 0.495 nan 8.280 nan 0.000 0.536 67 A N 6.639 128.953 122.820 -0.843 0.000 2.310 67 A HA 0.411 4.731 4.320 -0.000 0.000 0.304 67 A C 0.130 177.216 177.584 -0.830 0.000 1.231 67 A CA -0.524 51.167 52.037 -0.577 0.000 0.799 67 A CB 1.086 19.875 19.000 -0.351 0.000 1.162 67 A HN 0.902 nan 8.150 nan 0.000 0.486 68 V N 3.730 123.371 119.914 -0.456 0.000 2.515 68 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 68 V C 2.159 178.144 176.094 -0.181 0.000 1.058 68 V CA 2.993 65.145 62.300 -0.246 0.000 1.064 68 V CB -0.644 31.206 31.823 0.045 0.000 0.675 68 V HN 1.038 nan 8.190 nan 0.000 0.461 69 G N 0.119 108.824 108.800 -0.159 0.000 2.529 69 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 69 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 69 G C 1.553 176.377 174.900 -0.126 0.000 1.177 69 G CA 1.882 46.914 45.100 -0.112 0.000 0.773 69 G HN 0.662 nan 8.290 nan 0.000 0.573 70 T N -2.284 112.166 114.554 -0.173 0.000 3.086 70 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 70 T C 0.679 175.277 174.700 -0.170 0.000 1.074 70 T CA 0.772 62.784 62.100 -0.145 0.000 0.988 70 T CB 0.069 68.855 68.868 -0.137 0.000 0.988 70 T HN 0.488 nan 8.240 nan 0.000 0.530 71 E N 1.135 121.172 120.200 -0.272 0.000 2.297 71 E HA -0.169 4.180 4.350 -0.000 0.000 0.228 71 E C -0.325 176.153 176.600 -0.203 0.000 1.213 71 E CA 0.450 56.710 56.400 -0.233 0.000 0.712 71 E CB -1.796 27.905 29.700 0.001 0.000 1.202 71 E HN 0.877 nan 8.360 nan 0.000 0.376 72 S N -1.440 113.995 115.700 -0.441 0.000 2.625 72 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 72 S C -0.788 173.627 174.600 -0.309 0.000 1.161 72 S CA -1.037 57.045 58.200 -0.196 0.000 0.820 72 S CB 0.856 64.014 63.200 -0.070 0.000 1.137 72 S HN 0.192 nan 8.310 nan 0.000 0.470 73 Y N 1.778 122.096 120.300 0.030 0.000 2.393 73 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 73 Y C 0.932 176.828 175.900 -0.005 0.000 1.029 73 Y CA 0.096 58.224 58.100 0.047 0.000 1.239 73 Y CB 0.792 39.308 38.460 0.093 0.000 1.170 73 Y HN 0.846 nan 8.280 nan 0.000 0.515 74 E N 3.774 124.028 120.200 0.090 0.000 2.204 74 E HA 0.493 4.843 4.350 -0.000 0.000 0.276 74 E C -1.769 174.864 176.600 0.056 0.000 0.974 74 E CA -1.107 55.309 56.400 0.027 0.000 0.815 74 E CB 1.547 31.213 29.700 -0.058 0.000 1.119 74 E HN 0.533 nan 8.360 nan 0.000 0.393 75 L N 3.557 124.802 121.223 0.036 0.000 2.287 75 L HA 0.776 5.116 4.340 -0.000 0.000 0.287 75 L C -0.250 176.616 176.870 -0.006 0.000 1.022 75 L CA 0.311 55.173 54.840 0.038 0.000 0.814 75 L CB 1.035 43.126 42.059 0.052 0.000 1.217 75 L HN 0.810 nan 8.230 nan 0.000 0.420 76 G N 3.078 111.832 108.800 -0.077 0.000 2.494 76 G HA2 0.291 4.251 3.960 -0.000 0.000 0.308 76 G HA3 0.291 4.251 3.960 -0.000 0.000 0.308 76 G C -1.481 173.260 174.900 -0.264 0.000 1.263 76 G CA -0.790 44.161 45.100 -0.247 0.000 0.840 76 G HN 0.365 nan 8.290 nan 0.000 0.479 77 F N 1.003 120.973 119.950 0.033 0.000 2.375 77 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 77 F C 1.281 177.090 175.800 0.015 0.000 1.104 77 F CA -0.373 57.649 58.000 0.038 0.000 1.149 77 F CB 1.957 40.974 39.000 0.029 0.000 1.190 77 F HN 0.306 nan 8.300 nan 0.000 0.533 78 S N 2.558 118.399 115.700 0.235 0.000 2.525 78 S HA 0.168 4.638 4.470 -0.000 0.000 0.285 78 S C -0.391 174.264 174.600 0.092 0.000 1.283 78 S CA -0.323 57.952 58.200 0.125 0.000 1.072 78 S CB -0.145 63.120 63.200 0.109 0.000 0.867 78 S HN 0.546 nan 8.310 nan 0.000 0.492 79 K N 2.502 122.934 120.400 0.054 0.000 2.318 79 K HA 0.774 5.094 4.320 -0.000 0.000 0.249 79 K C -0.005 176.599 176.600 0.007 0.000 0.942 79 K CA -0.787 55.515 56.287 0.025 0.000 0.808 79 K CB 2.132 34.638 32.500 0.010 0.000 1.189 79 K HN 0.722 nan 8.250 nan 0.000 0.428 80 G N 1.146 109.942 108.800 -0.007 0.000 2.576 80 G HA2 0.379 4.339 3.960 -0.000 0.000 0.290 80 G HA3 0.379 4.339 3.960 -0.000 0.000 0.290 80 G C -1.601 173.283 174.900 -0.027 0.000 1.442 80 G CA -0.896 44.196 45.100 -0.015 0.000 0.792 80 G HN 0.356 nan 8.290 nan 0.000 0.491 81 L N 0.704 121.910 121.223 -0.030 0.000 2.350 81 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 81 L C 0.236 177.084 176.870 -0.038 0.000 1.099 81 L CA -0.642 54.177 54.840 -0.036 0.000 0.808 81 L CB 1.299 43.337 42.059 -0.036 0.000 1.149 81 L HN 0.313 nan 8.230 nan 0.000 0.442 82 I N 2.557 123.099 120.570 -0.046 0.000 2.371 82 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 82 I C -0.060 176.032 176.117 -0.041 0.000 1.028 82 I CA -0.415 60.854 61.300 -0.052 0.000 1.345 82 I CB 0.882 38.837 38.000 -0.075 0.000 1.407 82 I HN 0.482 nan 8.210 nan 0.000 0.501 83 D N 8.505 128.885 120.400 -0.033 0.000 2.345 83 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 83 D C -2.233 174.051 176.300 -0.027 0.000 1.108 83 D CA -1.250 52.734 54.000 -0.026 0.000 0.894 83 D CB 0.783 41.573 40.800 -0.018 0.000 1.203 83 D HN 0.176 nan 8.370 nan 0.000 0.430 84 P HA 0.037 nan 4.420 nan 0.000 0.260 84 P C 0.869 178.159 177.300 -0.018 0.000 1.172 84 P CA 0.869 63.957 63.100 -0.021 0.000 0.760 84 P CB 0.469 32.159 31.700 -0.016 0.000 0.773 85 G N 2.242 111.030 108.800 -0.020 0.000 2.258 85 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 85 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 85 G C 0.131 175.021 174.900 -0.015 0.000 1.006 85 G CA -0.356 44.735 45.100 -0.015 0.000 0.620 85 G HN 0.537 nan 8.290 nan 0.000 0.511 86 E N 1.399 121.586 120.200 -0.022 0.000 2.343 86 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 86 E C 0.746 177.323 176.600 -0.039 0.000 1.047 86 E CA 0.267 56.654 56.400 -0.021 0.000 0.874 86 E CB 1.068 30.753 29.700 -0.025 0.000 1.033 86 E HN 0.514 nan 8.360 nan 0.000 0.409 87 S N 0.228 115.914 115.700 -0.024 0.000 2.693 87 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 87 S C 1.430 175.950 174.600 -0.134 0.000 1.192 87 S CA -0.495 57.671 58.200 -0.057 0.000 0.994 87 S CB 1.248 64.471 63.200 0.038 0.000 1.012 87 S HN 0.431 nan 8.310 nan 0.000 0.550 88 V N -1.152 118.572 119.914 -0.318 0.000 2.392 88 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 88 V C 1.889 177.774 176.094 -0.349 0.000 1.059 88 V CA 1.484 63.516 62.300 -0.446 0.000 1.051 88 V CB -1.893 29.446 31.823 -0.806 0.000 0.658 88 V HN 0.874 nan 8.190 nan 0.000 0.455 89 Y N 1.478 121.723 120.300 -0.092 0.000 2.200 89 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 89 Y C 2.698 178.584 175.900 -0.023 0.000 1.137 89 Y CA 1.749 59.826 58.100 -0.039 0.000 1.163 89 Y CB -0.736 37.714 38.460 -0.018 0.000 0.988 89 Y HN 0.271 nan 8.280 nan 0.000 0.518 90 E N 0.203 120.476 120.200 0.121 0.000 2.031 90 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 90 E C 2.469 179.089 176.600 0.032 0.000 0.994 90 E CA 1.200 57.642 56.400 0.071 0.000 0.800 90 E CB -0.373 29.356 29.700 0.048 0.000 0.752 90 E HN 0.439 nan 8.360 nan 0.000 0.447 91 A N 1.343 124.159 122.820 -0.007 0.000 1.908 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 91 A C 2.390 179.964 177.584 -0.015 0.000 1.181 91 A CA 1.882 53.906 52.037 -0.023 0.000 0.627 91 A CB -0.818 18.149 19.000 -0.055 0.000 0.818 91 A HN 0.310 nan 8.150 nan 0.000 0.445 92 A N -0.013 122.794 122.820 -0.022 0.000 1.902 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 92 A C 1.989 179.584 177.584 0.018 0.000 1.181 92 A CA 2.161 54.192 52.037 -0.009 0.000 0.623 92 A CB -0.712 18.279 19.000 -0.015 0.000 0.818 92 A HN 0.586 nan 8.150 nan 0.000 0.443 93 N N -0.514 118.210 118.700 0.039 0.000 2.188 93 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 93 N C 1.861 177.390 175.510 0.032 0.000 1.018 93 N CA 1.527 54.602 53.050 0.042 0.000 0.858 93 N CB -0.309 38.223 38.487 0.074 0.000 0.989 93 N HN 0.555 nan 8.380 nan 0.000 0.426 94 R N 0.469 120.987 120.500 0.030 0.000 2.066 94 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 94 R C 1.464 177.773 176.300 0.015 0.000 1.131 94 R CA 1.204 57.318 56.100 0.024 0.000 0.955 94 R CB -0.072 30.239 30.300 0.019 0.000 0.851 94 R HN 0.215 nan 8.270 nan 0.000 0.432 95 E N 0.909 121.115 120.200 0.010 0.000 2.106 95 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 95 E C 2.060 178.670 176.600 0.016 0.000 0.984 95 E CA 0.703 57.108 56.400 0.009 0.000 0.806 95 E CB -0.183 29.520 29.700 0.006 0.000 0.750 95 E HN 0.412 nan 8.360 nan 0.000 0.458 96 L N 0.843 122.078 121.223 0.021 0.000 2.046 96 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 96 L C 2.342 179.221 176.870 0.015 0.000 1.077 96 L CA 1.431 56.291 54.840 0.033 0.000 0.747 96 L CB -0.106 41.977 42.059 0.040 0.000 0.896 96 L HN 0.055 nan 8.230 nan 0.000 0.432 97 K N -0.139 120.264 120.400 0.005 0.000 2.097 97 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 97 K C 1.898 178.488 176.600 -0.017 0.000 1.049 97 K CA 1.688 57.971 56.287 -0.007 0.000 0.933 97 K CB 0.069 32.577 32.500 0.014 0.000 0.717 97 K HN 0.433 nan 8.250 nan 0.000 0.442 98 E N -0.324 119.872 120.200 -0.006 0.000 2.112 98 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 98 E C 1.687 178.279 176.600 -0.015 0.000 0.979 98 E CA 0.837 57.232 56.400 -0.008 0.000 0.814 98 E CB 0.184 29.884 29.700 0.000 0.000 0.762 98 E HN 0.330 nan 8.360 nan 0.000 0.460 99 E N 0.102 120.297 120.200 -0.009 0.000 2.162 99 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 99 E C 1.820 178.404 176.600 -0.027 0.000 0.953 99 E CA 0.468 56.865 56.400 -0.005 0.000 0.849 99 E CB 0.669 30.381 29.700 0.019 0.000 0.810 99 E HN 0.013 nan 8.360 nan 0.000 0.470 100 V N -0.598 119.290 119.914 -0.043 0.000 3.565 100 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 100 V C 1.257 177.169 176.094 -0.302 0.000 1.231 100 V CA 0.817 63.055 62.300 -0.103 0.000 1.100 100 V CB 0.772 32.602 31.823 0.011 0.000 0.807 100 V HN 0.478 nan 8.190 nan 0.000 0.454 101 G N 0.378 109.033 108.800 -0.241 0.000 2.136 101 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 101 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 101 G C -0.248 174.412 174.900 -0.400 0.000 0.989 101 G CA 0.109 45.016 45.100 -0.322 0.000 0.682 101 G HN 0.338 nan 8.290 nan 0.000 0.522 102 F N -0.326 119.585 119.950 -0.065 0.000 2.603 102 F HA 0.788 5.315 4.527 -0.000 0.000 0.317 102 F C 0.711 176.351 175.800 -0.266 0.000 1.066 102 F CA -0.732 57.175 58.000 -0.155 0.000 0.941 102 F CB 1.745 40.663 39.000 -0.137 0.000 1.291 102 F HN 0.267 nan 8.300 nan 0.000 0.472 103 G N -0.224 108.339 108.800 -0.394 0.000 2.473 103 G HA2 0.752 4.712 3.960 -0.000 0.000 0.321 103 G HA3 0.752 4.712 3.960 -0.000 0.000 0.321 103 G C -1.900 172.526 174.900 -0.789 0.000 1.200 103 G CA -0.906 43.783 45.100 -0.685 0.000 0.963 103 G HN 0.837 nan 8.290 nan 0.000 0.483 104 A N 0.465 123.094 122.820 -0.319 0.000 2.386 104 A HA 0.639 4.959 4.320 -0.000 0.000 0.311 104 A C 0.466 178.127 177.584 0.128 0.000 1.068 104 A CA -0.842 51.136 52.037 -0.099 0.000 0.743 104 A CB 1.426 20.412 19.000 -0.024 0.000 1.258 104 A HN 0.502 nan 8.150 nan 0.000 0.429 105 N N 0.273 119.086 118.700 0.188 0.000 2.405 105 N HA -0.003 4.737 4.740 -0.000 0.000 0.175 105 N C -0.788 174.783 175.510 0.101 0.000 1.051 105 N CA 0.708 53.871 53.050 0.188 0.000 0.899 105 N CB 0.486 39.073 38.487 0.168 0.000 1.000 105 N HN 0.730 nan 8.380 nan 0.000 0.451 106 D N 0.796 121.249 120.400 0.087 0.000 2.464 106 D HA 0.315 4.955 4.640 -0.000 0.000 0.243 106 D C -1.074 175.276 176.300 0.084 0.000 1.104 106 D CA -0.270 53.777 54.000 0.078 0.000 0.883 106 D CB 0.320 41.176 40.800 0.092 0.000 1.050 106 D HN -0.064 nan 8.370 nan 0.000 0.524 107 L N 2.699 123.979 121.223 0.094 0.000 2.298 107 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 107 L C 0.426 177.437 176.870 0.235 0.000 1.013 107 L CA -0.663 54.270 54.840 0.156 0.000 0.824 107 L CB 1.956 44.167 42.059 0.254 0.000 1.221 107 L HN 0.250 nan 8.230 nan 0.000 0.418 108 T N 2.359 116.984 114.554 0.117 0.000 2.807 108 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 108 T C -0.785 173.947 174.700 0.054 0.000 0.993 108 T CA -0.458 61.716 62.100 0.123 0.000 0.970 108 T CB 0.791 69.650 68.868 -0.015 0.000 0.950 108 T HN 0.331 nan 8.240 nan 0.000 0.441 109 F N 6.084 126.036 119.950 0.004 0.000 2.413 109 F HA 0.430 4.957 4.527 -0.000 0.000 0.359 109 F C 0.302 176.003 175.800 -0.165 0.000 1.122 109 F CA -1.024 56.870 58.000 -0.176 0.000 1.160 109 F CB 0.758 39.580 39.000 -0.298 0.000 1.146 109 F HN 0.551 nan 8.300 nan 0.000 0.514 110 L N 4.754 125.635 121.223 -0.570 0.000 2.298 110 L HA 0.342 4.682 4.340 -0.000 0.000 0.209 110 L C -0.185 176.294 176.870 -0.651 0.000 1.084 110 L CA 1.038 55.527 54.840 -0.586 0.000 0.816 110 L CB -0.417 41.371 42.059 -0.451 0.000 0.967 110 L HN 0.690 nan 8.230 nan 0.000 0.460 111 K N -1.329 118.620 120.400 -0.751 0.000 2.660 111 K HA 0.268 4.588 4.320 -0.000 0.000 0.285 111 K C -1.511 175.000 176.600 -0.148 0.000 0.997 111 K CA -0.610 55.400 56.287 -0.461 0.000 0.861 111 K CB 0.927 33.295 32.500 -0.220 0.000 1.469 111 K HN -0.234 nan 8.250 nan 0.000 0.395 112 K N 3.332 123.730 120.400 -0.004 0.000 2.502 112 K HA 0.464 4.784 4.320 -0.000 0.000 0.254 112 K C -1.484 175.146 176.600 0.050 0.000 0.947 112 K CA -0.713 55.655 56.287 0.134 0.000 0.834 112 K CB 0.881 33.517 32.500 0.227 0.000 1.112 112 K HN 0.412 nan 8.250 nan 0.000 0.427 113 L N 2.067 123.313 121.223 0.038 0.000 2.334 113 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 113 L C 0.237 177.122 176.870 0.025 0.000 1.014 113 L CA -0.194 54.659 54.840 0.022 0.000 0.815 113 L CB 1.890 43.956 42.059 0.012 0.000 1.268 113 L HN 0.569 nan 8.230 nan 0.000 0.428 117 P HA -0.068 nan 4.420 nan 0.000 0.225 117 P C 1.594 178.858 177.300 -0.060 0.000 1.148 117 P CA 1.570 64.698 63.100 0.046 0.000 0.779 117 P CB 0.309 32.026 31.700 0.029 0.000 0.780 118 S N -1.555 114.020 115.700 -0.207 0.000 2.383 118 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 118 S C 1.136 175.398 174.600 -0.563 0.000 1.026 118 S CA 1.254 59.187 58.200 -0.444 0.000 0.981 118 S CB -0.646 62.111 63.200 -0.738 0.000 0.818 118 S HN 0.281 nan 8.310 nan 0.000 0.472 119 Y N -1.551 118.638 120.300 -0.186 0.000 2.467 119 Y HA 0.471 5.021 4.550 -0.000 0.000 0.259 119 Y C 0.230 175.682 175.900 -0.746 0.000 1.084 119 Y CA -0.923 56.871 58.100 -0.510 0.000 1.275 119 Y CB 0.173 38.162 38.460 -0.784 0.000 1.208 119 Y HN 0.063 nan 8.280 nan 0.000 0.511 120 F N -0.451 119.585 119.950 0.144 0.000 2.618 120 F HA 0.514 5.041 4.527 -0.000 0.000 0.332 120 F C 0.891 176.726 175.800 0.058 0.000 1.061 120 F CA -0.895 57.168 58.000 0.106 0.000 0.974 120 F CB 1.724 40.787 39.000 0.104 0.000 1.310 120 F HN -0.265 nan 8.300 nan 0.000 0.491 121 S N -1.202 114.649 115.700 0.251 0.000 3.009 121 S HA 0.206 4.676 4.470 -0.000 0.000 0.254 121 S C -0.188 174.479 174.600 0.111 0.000 1.004 121 S CA -0.417 57.864 58.200 0.135 0.000 1.119 121 S CB -0.084 63.167 63.200 0.085 0.000 1.075 121 S HN 0.406 nan 8.310 nan 0.000 0.618 122 S N 2.171 117.953 115.700 0.138 0.000 2.565 122 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 122 S C -0.112 174.514 174.600 0.042 0.000 1.326 122 S CA -0.250 57.992 58.200 0.070 0.000 1.045 122 S CB 0.370 63.595 63.200 0.043 0.000 0.918 122 S HN 0.387 nan 8.310 nan 0.000 0.505 126 I N 1.925 122.551 120.570 0.095 0.000 2.312 126 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 126 I C -0.155 175.940 176.117 -0.036 0.000 1.008 126 I CA -0.758 60.524 61.300 -0.029 0.000 1.226 126 I CB 1.413 39.352 38.000 -0.102 0.000 1.371 126 I HN 0.077 nan 8.210 nan 0.000 0.468 127 V N 7.196 127.062 119.914 -0.080 0.000 2.540 127 V HA 0.360 4.480 4.120 -0.000 0.000 0.302 127 V C 0.010 175.998 176.094 -0.176 0.000 1.035 127 V CA -0.801 61.441 62.300 -0.096 0.000 0.873 127 V CB 2.151 33.943 31.823 -0.052 0.000 0.992 127 V HN 0.347 nan 8.190 nan 0.000 0.428 128 V N 3.894 123.651 119.914 -0.262 0.000 2.432 128 V HA 0.667 4.787 4.120 -0.000 0.000 0.275 128 V C 0.576 176.594 176.094 -0.126 0.000 1.043 128 V CA -0.244 61.888 62.300 -0.280 0.000 0.925 128 V CB 1.502 32.981 31.823 -0.574 0.000 0.985 128 V HN 1.010 nan 8.190 nan 0.000 0.466 129 A N 5.421 128.210 122.820 -0.053 0.000 2.271 129 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 129 A C -0.315 177.286 177.584 0.029 0.000 1.245 129 A CA -0.475 51.563 52.037 0.003 0.000 0.857 129 A CB 0.732 19.738 19.000 0.011 0.000 1.175 129 A HN 0.842 nan 8.150 nan 0.000 0.512 130 Q N 0.441 120.270 119.800 0.049 0.000 2.552 130 Q HA 0.451 4.791 4.340 -0.000 0.000 0.289 130 Q C -1.180 174.842 176.000 0.036 0.000 1.097 130 Q CA -0.816 55.023 55.803 0.059 0.000 0.812 130 Q CB 1.888 30.696 28.738 0.117 0.000 1.460 130 Q HN 0.852 nan 8.270 nan 0.000 0.452 131 D N 0.866 121.283 120.400 0.027 0.000 3.038 131 D HA -0.175 4.465 4.640 -0.000 0.000 0.229 131 D C -1.397 174.914 176.300 0.018 0.000 1.182 131 D CA 0.481 54.499 54.000 0.030 0.000 0.852 131 D CB -0.682 40.157 40.800 0.064 0.000 0.932 131 D HN 0.320 nan 8.370 nan 0.000 0.406 132 L N 1.602 122.768 121.223 -0.096 0.000 2.418 132 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 132 L C 0.411 177.200 176.870 -0.134 0.000 1.143 132 L CA -0.849 53.851 54.840 -0.234 0.000 0.809 132 L CB 0.794 42.538 42.059 -0.524 0.000 1.124 132 L HN 0.310 nan 8.230 nan 0.000 0.456 133 Y N 0.440 120.713 120.300 -0.045 0.000 2.504 133 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 133 Y C -2.936 173.116 175.900 0.253 0.000 1.023 133 Y CA -3.563 54.571 58.100 0.057 0.000 1.020 133 Y CB 0.682 39.174 38.460 0.053 0.000 1.282 133 Y HN 0.305 nan 8.280 nan 0.000 0.454 134 P HA 0.202 nan 4.420 nan 0.000 0.267 134 P C -0.986 176.505 177.300 0.318 0.000 1.205 134 P CA 0.305 63.658 63.100 0.422 0.000 0.765 134 P CB 0.699 32.582 31.700 0.305 0.000 0.828 135 E N 1.581 121.889 120.200 0.180 0.000 2.748 135 E HA 0.308 4.658 4.350 -0.000 0.000 0.320 135 E C -1.592 175.039 176.600 0.053 0.000 0.996 135 E CA -0.399 56.094 56.400 0.154 0.000 0.835 135 E CB 0.769 30.634 29.700 0.275 0.000 1.265 135 E HN 0.209 nan 8.360 nan 0.000 0.420 136 S N 2.889 118.610 115.700 0.035 0.000 2.532 136 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 136 S C -1.245 173.363 174.600 0.013 0.000 1.083 136 S CA -0.674 57.526 58.200 -0.000 0.000 1.025 136 S CB 1.166 64.356 63.200 -0.018 0.000 1.056 136 S HN 0.383 nan 8.310 nan 0.000 0.494 137 L N 1.999 123.224 121.223 0.004 0.000 2.388 137 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 137 L C 0.233 177.103 176.870 0.001 0.000 0.998 137 L CA -0.563 54.282 54.840 0.009 0.000 0.817 137 L CB 1.189 43.257 42.059 0.015 0.000 1.338 137 L HN 0.849 nan 8.230 nan 0.000 0.414 138 E N 1.326 121.528 120.200 0.003 0.000 2.166 138 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 138 E C 0.395 176.995 176.600 0.000 0.000 1.095 138 E CA 0.097 56.497 56.400 -0.000 0.000 0.888 138 E CB 0.197 29.898 29.700 0.001 0.000 1.041 138 E HN 0.851 nan 8.360 nan 0.000 0.414 139 G N -0.503 108.296 108.800 -0.001 0.000 2.509 139 G HA2 0.468 4.428 3.960 -0.000 0.000 0.269 139 G HA3 0.468 4.428 3.960 -0.000 0.000 0.269 139 G C 0.560 175.461 174.900 0.002 0.000 1.416 139 G CA 0.477 45.578 45.100 0.001 0.000 1.052 139 G HN 0.790 nan 8.290 nan 0.000 0.542 140 D N -0.520 119.882 120.400 0.003 0.000 2.538 140 D HA 0.282 4.922 4.640 -0.000 0.000 0.231 140 D C 0.768 177.073 176.300 0.008 0.000 1.229 140 D CA -0.113 53.889 54.000 0.004 0.000 0.828 140 D CB -0.135 40.666 40.800 0.001 0.000 1.035 140 D HN 0.526 nan 8.370 nan 0.000 0.495 141 E N 1.205 121.412 120.200 0.012 0.000 2.465 141 E HA 0.044 4.394 4.350 -0.000 0.000 0.260 141 E C -1.534 175.077 176.600 0.019 0.000 0.980 141 E CA -0.758 55.655 56.400 0.020 0.000 0.927 141 E CB 1.379 31.094 29.700 0.026 0.000 0.934 141 E HN 0.220 nan 8.360 nan 0.000 0.459 142 P HA -0.080 nan 4.420 nan 0.000 0.225 142 P C -0.201 177.109 177.300 0.017 0.000 1.156 142 P CA 1.083 64.192 63.100 0.015 0.000 0.787 142 P CB 0.369 32.077 31.700 0.013 0.000 0.802 143 E N -0.724 119.496 120.200 0.033 0.000 2.412 143 E HA 0.540 4.890 4.350 -0.000 0.000 0.279 143 E C -3.176 173.450 176.600 0.043 0.000 0.984 143 E CA -2.618 53.804 56.400 0.036 0.000 0.788 143 E CB 0.751 30.483 29.700 0.053 0.000 1.277 143 E HN -0.237 nan 8.360 nan 0.000 0.455 144 P HA 0.119 nan 4.420 nan 0.000 0.269 144 P C -0.760 176.563 177.300 0.038 0.000 1.209 144 P CA -0.171 62.941 63.100 0.020 0.000 0.776 144 P CB 0.399 32.100 31.700 0.002 0.000 0.876 145 L N 3.992 125.235 121.223 0.033 0.000 2.287 145 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 145 L C -2.089 174.797 176.870 0.027 0.000 1.055 145 L CA -2.129 52.740 54.840 0.048 0.000 0.863 145 L CB 0.475 42.565 42.059 0.051 0.000 1.245 145 L HN 0.173 nan 8.230 nan 0.000 0.432 146 P HA -0.002 nan 4.420 nan 0.000 0.262 146 P C -0.703 176.615 177.300 0.030 0.000 1.182 146 P CA 0.271 63.374 63.100 0.005 0.000 0.761 146 P CB 0.453 32.140 31.700 -0.022 0.000 0.795 147 Q N 0.887 120.707 119.800 0.033 0.000 2.222 147 Q HA 0.575 4.915 4.340 -0.000 0.000 0.252 147 Q C -0.864 175.184 176.000 0.080 0.000 0.926 147 Q CA -0.947 54.894 55.803 0.063 0.000 0.899 147 Q CB 1.717 30.493 28.738 0.064 0.000 1.250 147 Q HN 0.168 nan 8.270 nan 0.000 0.441 148 V N 2.271 122.256 119.914 0.119 0.000 2.525 148 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 148 V C -0.581 175.639 176.094 0.211 0.000 1.034 148 V CA -0.786 61.607 62.300 0.154 0.000 0.863 148 V CB 1.734 33.675 31.823 0.197 0.000 0.999 148 V HN 0.667 nan 8.190 nan 0.000 0.423 149 R N 4.137 124.748 120.500 0.185 0.000 2.202 149 R HA 0.265 4.605 4.340 -0.000 0.000 0.334 149 R C -1.030 175.500 176.300 0.383 0.000 1.036 149 R CA -0.310 55.932 56.100 0.238 0.000 0.878 149 R CB 1.160 31.490 30.300 0.050 0.000 1.067 149 R HN 0.688 nan 8.270 nan 0.000 0.457 150 W N 6.740 128.177 121.300 0.228 0.000 2.417 150 W HA 0.284 4.944 4.660 0.000 0.000 0.315 150 W C -2.466 174.067 176.519 0.024 0.000 1.045 150 W CA -2.717 54.707 57.345 0.131 0.000 1.221 150 W CB 1.743 31.212 29.460 0.016 0.000 1.309 150 W HN 0.372 nan 8.180 nan 0.000 0.453 151 P HA -0.083 nan 4.420 nan 0.000 0.264 151 P C 1.097 178.358 177.300 -0.065 0.000 1.193 151 P CA 0.462 63.280 63.100 -0.470 0.000 0.763 151 P CB 1.057 32.551 31.700 -0.342 0.000 0.810 152 L N 2.859 124.014 121.223 -0.113 0.000 2.131 152 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 152 L C 2.443 179.284 176.870 -0.049 0.000 1.092 152 L CA 1.869 56.704 54.840 -0.008 0.000 0.759 152 L CB -0.797 41.255 42.059 -0.012 0.000 0.903 152 L HN 0.390 nan 8.230 nan 0.000 0.435 153 A N -1.618 121.124 122.820 -0.130 0.000 2.125 153 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 153 A C 0.960 178.236 177.584 -0.513 0.000 1.156 153 A CA 1.038 52.905 52.037 -0.283 0.000 0.671 153 A CB -0.443 18.380 19.000 -0.296 0.000 0.794 153 A HN 0.385 nan 8.150 nan 0.000 0.459 158 L N 0.709 121.781 121.223 -0.252 0.000 2.187 158 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 158 L C 1.562 178.143 176.870 -0.482 0.000 1.100 158 L CA 0.831 55.159 54.840 -0.853 0.000 0.765 158 L CB -0.118 40.913 42.059 -1.714 0.000 0.904 158 L HN 0.074 nan 8.230 nan 0.000 0.437 159 L N -0.579 120.516 121.223 -0.213 0.000 2.633 159 L HA -0.119 4.221 4.340 -0.000 0.000 0.235 159 L C 2.045 178.936 176.870 0.034 0.000 1.163 159 L CA 1.313 56.150 54.840 -0.005 0.000 0.859 159 L CB -0.820 41.255 42.059 0.026 0.000 0.973 159 L HN 0.197 nan 8.230 nan 0.000 0.451 160 E N -1.234 118.977 120.200 0.018 0.000 2.481 160 E HA 0.057 4.407 4.350 -0.000 0.000 0.198 160 E C -0.009 176.623 176.600 0.054 0.000 1.027 160 E CA 0.109 56.539 56.400 0.050 0.000 0.900 160 E CB 0.239 29.979 29.700 0.067 0.000 0.993 160 E HN 0.237 nan 8.360 nan 0.000 0.482 161 D N 0.819 121.239 120.400 0.033 0.000 2.441 161 D HA 0.134 4.774 4.640 -0.000 0.000 0.231 161 D C -1.805 174.542 176.300 0.078 0.000 1.073 161 D CA -2.414 51.616 54.000 0.050 0.000 0.850 161 D CB 1.643 42.452 40.800 0.015 0.000 1.062 161 D HN -0.202 nan 8.370 nan 0.000 0.524 162 P HA -0.096 nan 4.420 nan 0.000 0.221 162 P C 0.472 177.800 177.300 0.048 0.000 1.145 162 P CA 0.699 63.832 63.100 0.055 0.000 0.795 162 P CB 0.525 32.249 31.700 0.041 0.000 0.775 163 D N -1.622 118.815 120.400 0.061 0.000 2.312 163 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 163 D C 1.442 177.768 176.300 0.043 0.000 0.964 163 D CA 0.670 54.700 54.000 0.049 0.000 0.877 163 D CB -0.556 40.286 40.800 0.069 0.000 0.924 163 D HN 0.241 nan 8.370 nan 0.000 0.515 164 F N 1.033 120.915 119.950 -0.113 0.000 2.582 164 F HA 0.126 4.653 4.527 -0.000 0.000 0.290 164 F C 0.512 176.236 175.800 -0.126 0.000 1.115 164 F CA -0.150 57.747 58.000 -0.172 0.000 1.445 164 F CB 0.190 39.024 39.000 -0.275 0.000 1.126 164 F HN -0.284 nan 8.300 nan 0.000 0.574 165 N N 3.057 121.750 118.700 -0.013 0.000 2.991 165 N HA -0.057 4.683 4.740 -0.000 0.000 0.324 165 N C -0.463 174.970 175.510 -0.127 0.000 1.208 165 N CA 0.359 53.381 53.050 -0.045 0.000 1.190 165 N CB -0.694 37.829 38.487 0.061 0.000 1.443 165 N HN 0.409 nan 8.380 nan 0.000 0.542 166 E N 0.109 120.156 120.200 -0.255 0.000 2.195 166 E HA 0.400 4.750 4.350 -0.000 0.000 0.271 166 E C 0.295 176.799 176.600 -0.159 0.000 0.923 166 E CA -0.643 55.644 56.400 -0.187 0.000 0.790 166 E CB 1.731 31.303 29.700 -0.214 0.000 1.155 166 E HN 0.204 nan 8.360 nan 0.000 0.402 167 A N 5.003 127.774 122.820 -0.082 0.000 1.948 167 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 167 A C 1.970 179.531 177.584 -0.039 0.000 1.177 167 A CA 1.821 53.834 52.037 -0.039 0.000 0.636 167 A CB -0.216 18.775 19.000 -0.014 0.000 0.815 167 A HN 0.688 nan 8.150 nan 0.000 0.449 168 R N -0.166 120.296 120.500 -0.062 0.000 2.062 168 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 168 R C 2.093 178.381 176.300 -0.022 0.000 1.136 168 R CA 1.519 57.598 56.100 -0.035 0.000 0.948 168 R CB -0.370 29.905 30.300 -0.041 0.000 0.845 168 R HN 0.540 nan 8.270 nan 0.000 0.430 169 N N 0.135 118.752 118.700 -0.139 0.000 2.043 169 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 169 N C 1.846 177.326 175.510 -0.050 0.000 1.037 169 N CA 1.487 54.416 53.050 -0.201 0.000 0.851 169 N CB -0.491 37.386 38.487 -1.015 0.000 1.027 169 N HN 0.013 nan 8.380 nan 0.000 0.422 170 V N 1.042 120.887 119.914 -0.114 0.000 2.407 170 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 170 V C 2.353 178.616 176.094 0.281 0.000 1.055 170 V CA 1.494 63.888 62.300 0.157 0.000 1.049 170 V CB -0.625 31.300 31.823 0.171 0.000 0.662 170 V HN 0.270 nan 8.190 nan 0.000 0.455 171 S N 0.065 115.868 115.700 0.171 0.000 2.356 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 171 S C 2.225 176.925 174.600 0.168 0.000 1.032 171 S CA 1.492 59.792 58.200 0.167 0.000 1.005 171 S CB -0.480 62.766 63.200 0.075 0.000 0.867 171 S HN 0.661 nan 8.310 nan 0.000 0.449 172 A N 1.097 123.992 122.820 0.125 0.000 1.933 172 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 172 A C 2.114 179.752 177.584 0.091 0.000 1.175 172 A CA 1.331 53.397 52.037 0.048 0.000 0.628 172 A CB -0.659 18.320 19.000 -0.036 0.000 0.814 172 A HN 0.431 nan 8.150 nan 0.000 0.444 173 L N -1.546 119.834 121.223 0.261 0.000 2.046 173 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 173 L C 2.170 179.077 176.870 0.062 0.000 1.077 173 L CA 1.915 56.880 54.840 0.207 0.000 0.747 173 L CB -0.604 41.612 42.059 0.262 0.000 0.896 173 L HN 0.374 nan 8.230 nan 0.000 0.432 174 F N -1.017 119.006 119.950 0.123 0.000 2.206 174 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 174 F C 2.163 178.003 175.800 0.066 0.000 1.090 174 F CA 1.078 59.129 58.000 0.084 0.000 1.323 174 F CB -0.241 38.800 39.000 0.068 0.000 1.028 174 F HN 0.012 nan 8.300 nan 0.000 0.492 175 L N -0.938 120.418 121.223 0.223 0.000 2.141 175 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 175 L C 2.209 179.153 176.870 0.123 0.000 1.094 175 L CA 0.500 55.415 54.840 0.125 0.000 0.763 175 L CB -0.578 41.503 42.059 0.037 0.000 0.908 175 L HN -0.034 nan 8.230 nan 0.000 0.437 176 V N -0.168 119.803 119.914 0.095 0.000 2.453 176 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 176 V C 2.635 178.874 176.094 0.241 0.000 1.048 176 V CA 1.730 64.112 62.300 0.136 0.000 1.049 176 V CB -0.550 31.287 31.823 0.023 0.000 0.672 176 V HN 0.458 nan 8.190 nan 0.000 0.457 177 R N 0.170 120.767 120.500 0.161 0.000 2.075 177 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 177 R C 2.242 178.629 176.300 0.144 0.000 1.126 177 R CA 1.564 57.742 56.100 0.131 0.000 0.963 177 R CB -0.202 30.145 30.300 0.080 0.000 0.858 177 R HN 0.398 nan 8.270 nan 0.000 0.435 178 E N 0.079 120.383 120.200 0.174 0.000 2.058 178 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 178 E C 1.471 178.161 176.600 0.149 0.000 0.997 178 E CA 1.301 57.786 56.400 0.142 0.000 0.801 178 E CB -0.555 29.225 29.700 0.134 0.000 0.746 178 E HN 0.511 nan 8.360 nan 0.000 0.450 179 W N 1.052 122.356 121.300 0.006 0.000 2.335 179 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 179 W C 1.867 178.385 176.519 -0.002 0.000 1.213 179 W CA 1.010 58.351 57.345 -0.006 0.000 1.274 179 W CB -0.330 29.119 29.460 -0.019 0.000 1.148 179 W HN 0.041 nan 8.180 nan 0.000 0.498 180 L N 1.300 122.517 121.223 -0.010 0.000 2.083 180 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 180 L C 2.626 179.384 176.870 -0.188 0.000 1.083 180 L CA 1.906 56.626 54.840 -0.201 0.000 0.752 180 L CB -1.900 40.157 42.059 -0.004 0.000 0.899 180 L HN -0.129 nan 8.230 nan 0.000 0.433 181 K N -0.568 119.782 120.400 -0.083 0.000 2.032 181 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 181 K C 2.159 178.693 176.600 -0.109 0.000 1.048 181 K CA 0.939 57.187 56.287 -0.066 0.000 0.927 181 K CB -1.358 31.134 32.500 -0.012 0.000 0.712 181 K HN 0.651 nan 8.250 nan 0.000 0.441 182 G N 1.449 110.166 108.800 -0.138 0.000 2.599 182 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 182 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 182 G C 1.211 175.997 174.900 -0.190 0.000 1.193 182 G CA 1.516 46.522 45.100 -0.158 0.000 0.778 182 G HN 0.694 nan 8.290 nan 0.000 0.589 183 Q N 0.247 119.875 119.800 -0.286 0.000 2.211 183 Q HA 0.366 4.706 4.340 -0.000 0.000 0.231 183 Q C 1.118 177.013 176.000 -0.175 0.000 0.865 183 Q CA 0.317 55.980 55.803 -0.234 0.000 0.997 183 Q CB 0.004 28.552 28.738 -0.317 0.000 1.101 183 Q HN 0.618 nan 8.270 nan 0.000 0.468 184 G N 2.938 111.654 108.800 -0.141 0.000 2.341 184 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 184 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 184 G C 0.685 175.526 174.900 -0.098 0.000 1.021 184 G CA 0.805 45.845 45.100 -0.100 0.000 0.905 184 G HN 0.660 nan 8.290 nan 0.000 0.508 185 R N -0.687 119.739 120.500 -0.122 0.000 2.334 185 R HA 0.480 4.820 4.340 -0.000 0.000 0.216 185 R C 1.348 177.609 176.300 -0.065 0.000 0.905 185 R CA -0.062 55.983 56.100 -0.092 0.000 1.064 185 R CB -0.034 30.204 30.300 -0.103 0.000 1.046 185 R HN 0.471 nan 8.270 nan 0.000 0.508 186 V N 0.000 119.876 119.914 -0.064 0.000 2.409 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 186 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 186 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556