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 2xtx_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMALALVG EKIDRNRFTG EKIENSTFFN CDFSGADLSG TEFIGCQFYD DATA SEQUENCE RESQKGCNFS RAMLKDAIFK SCDLSMADFR NSSALGIEIR HCRAQGADFR DATA SEQUENCE GASFRXXXXX XXXXCSAYIT NTNLSYANFS KVVLEKCELW ENRWIGAQVL DATA SEQUENCE GATFSGSDLS GGEFSTFDWR AANFTHCDLT NSELGDLDIR GVDLQGVKLD DATA SEQUENCE NYQASLLMER LGIAVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -2 G C 0.000 174.844 174.900 -0.093 0.000 0.946 -2 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 -1 S N -0.505 115.049 115.700 -0.243 0.000 2.572 -1 S HA 0.289 4.759 4.470 0.001 0.000 0.228 -1 S C -0.061 174.239 174.600 -0.500 0.000 0.963 -1 S CA -0.097 57.887 58.200 -0.361 0.000 0.939 -1 S CB -0.199 62.756 63.200 -0.408 0.000 0.804 -1 S HN 0.552 nan 8.310 nan 0.000 0.480 0 H N 1.552 120.656 119.070 0.057 0.000 2.423 0 H HA 0.470 5.027 4.556 0.000 0.000 0.237 0 H C -0.692 174.673 175.328 0.062 0.000 1.391 0 H CA -0.291 55.810 56.048 0.088 0.000 1.453 0 H CB 0.027 29.879 29.762 0.149 0.000 1.484 0 H HN 0.360 nan 8.280 nan 0.000 0.505 1 M N 0.264 119.925 119.600 0.102 0.000 2.436 1 M HA 0.481 4.962 4.480 0.001 0.000 0.331 1 M C 0.653 176.972 176.300 0.032 0.000 1.135 1 M CA -0.788 54.546 55.300 0.058 0.000 0.987 1 M CB 2.506 35.121 32.600 0.026 0.000 1.687 1 M HN 0.523 nan 8.290 nan 0.000 0.445 2 A N 1.947 124.766 122.820 -0.002 0.000 2.822 2 A HA -0.160 4.160 4.320 0.001 0.000 0.287 2 A C -0.115 177.425 177.584 -0.073 0.000 1.479 2 A CA 0.399 52.409 52.037 -0.046 0.000 0.779 2 A CB -2.459 16.524 19.000 -0.029 0.000 1.022 2 A HN 0.797 nan 8.150 nan 0.000 0.532 3 L N -1.726 119.444 121.223 -0.088 0.000 2.473 3 L HA 0.420 4.761 4.340 0.001 0.000 0.268 3 L C 0.904 177.585 176.870 -0.314 0.000 1.215 3 L CA 0.475 55.230 54.840 -0.142 0.000 0.823 3 L CB 0.822 42.824 42.059 -0.095 0.000 1.099 3 L HN 0.917 nan 8.230 nan 0.000 0.483 4 A N 3.982 126.629 122.820 -0.288 0.000 2.768 4 A HA 0.566 4.886 4.320 0.001 0.000 0.299 4 A C -0.766 176.654 177.584 -0.275 0.000 1.171 4 A CA -0.501 51.323 52.037 -0.355 0.000 0.759 4 A CB 0.394 19.259 19.000 -0.226 0.000 1.267 4 A HN 0.534 nan 8.150 nan 0.000 0.421 5 L N 1.501 122.510 121.223 -0.356 0.000 2.343 5 L HA 0.782 5.122 4.340 0.001 0.000 0.275 5 L C -0.629 176.189 176.870 -0.087 0.000 1.056 5 L CA -1.062 53.701 54.840 -0.129 0.000 0.804 5 L CB 1.848 43.936 42.059 0.048 0.000 1.203 5 L HN 0.314 nan 8.230 nan 0.000 0.440 6 V N 0.784 120.701 119.914 0.005 0.000 2.612 6 V HA 0.459 4.580 4.120 0.001 0.000 0.301 6 V C 0.586 176.712 176.094 0.053 0.000 1.059 6 V CA -0.069 62.275 62.300 0.073 0.000 0.886 6 V CB 1.393 33.275 31.823 0.097 0.000 1.007 6 V HN 1.030 nan 8.190 nan 0.000 0.426 7 G N 3.549 112.385 108.800 0.060 0.000 2.168 7 G HA2 -0.216 3.745 3.960 0.001 0.000 0.257 7 G HA3 -0.216 3.745 3.960 0.001 0.000 0.257 7 G C 0.016 174.910 174.900 -0.010 0.000 0.997 7 G CA 0.572 45.684 45.100 0.020 0.000 0.708 7 G HN 0.708 nan 8.290 nan 0.000 0.520 8 E N -0.225 119.964 120.200 -0.018 0.000 2.277 8 E HA 0.429 4.780 4.350 0.001 0.000 0.274 8 E C 0.253 176.787 176.600 -0.110 0.000 1.022 8 E CA -0.723 55.647 56.400 -0.049 0.000 0.853 8 E CB 1.087 30.770 29.700 -0.028 0.000 1.086 8 E HN 0.265 nan 8.360 nan 0.000 0.397 9 K N 3.335 123.672 120.400 -0.104 0.000 2.316 9 K HA 0.134 4.454 4.320 0.001 0.000 0.289 9 K C -0.561 175.944 176.600 -0.158 0.000 1.070 9 K CA -0.419 55.787 56.287 -0.134 0.000 0.928 9 K CB 0.357 32.804 32.500 -0.088 0.000 1.039 9 K HN 0.321 nan 8.250 nan 0.000 0.480 10 I N 4.143 124.561 120.570 -0.253 0.000 2.416 10 I HA 0.042 4.212 4.170 0.001 0.000 0.288 10 I C 0.144 176.190 176.117 -0.120 0.000 1.051 10 I CA -0.258 60.901 61.300 -0.236 0.000 1.375 10 I CB 0.560 38.287 38.000 -0.455 0.000 1.407 10 I HN 0.707 nan 8.210 nan 0.000 0.516 11 D N 5.820 126.153 120.400 -0.112 0.000 2.488 11 D HA -0.033 4.608 4.640 0.001 0.000 0.238 11 D C 1.377 177.650 176.300 -0.044 0.000 1.138 11 D CA 0.071 54.022 54.000 -0.082 0.000 0.873 11 D CB 0.972 41.707 40.800 -0.107 0.000 1.183 11 D HN 0.439 nan 8.370 nan 0.000 0.458 12 R N 2.973 123.465 120.500 -0.012 0.000 2.119 12 R HA -0.220 4.121 4.340 0.001 0.000 0.246 12 R C 1.249 177.569 176.300 0.034 0.000 1.146 12 R CA 1.494 57.611 56.100 0.028 0.000 0.962 12 R CB 0.063 30.377 30.300 0.023 0.000 0.863 12 R HN 0.432 nan 8.270 nan 0.000 0.442 13 N N -0.045 118.649 118.700 -0.009 0.000 2.230 13 N HA -0.040 4.701 4.740 0.001 0.000 0.202 13 N C 1.345 176.813 175.510 -0.071 0.000 1.119 13 N CA -0.177 52.866 53.050 -0.012 0.000 0.851 13 N CB 0.195 38.675 38.487 -0.011 0.000 0.990 13 N HN 0.241 nan 8.380 nan 0.000 0.497 14 R N -0.294 120.111 120.500 -0.160 0.000 2.103 14 R HA -0.111 4.229 4.340 0.001 0.000 0.242 14 R C 0.471 176.470 176.300 -0.502 0.000 1.142 14 R CA 1.785 57.641 56.100 -0.408 0.000 0.960 14 R CB -0.062 29.851 30.300 -0.646 0.000 0.858 14 R HN 0.106 nan 8.270 nan 0.000 0.439 15 F N -0.364 119.604 119.950 0.030 0.000 2.682 15 F HA 0.237 4.763 4.527 -0.001 0.000 0.308 15 F C 0.137 175.905 175.800 -0.054 0.000 1.093 15 F CA -0.257 57.726 58.000 -0.028 0.000 1.244 15 F CB 0.319 39.352 39.000 0.055 0.000 1.052 15 F HN -0.245 nan 8.300 nan 0.000 0.573 16 T N 0.870 115.492 114.554 0.114 0.000 2.822 16 T HA 0.289 4.639 4.350 0.001 0.000 0.288 16 T C 1.375 176.098 174.700 0.039 0.000 0.991 16 T CA 1.063 63.206 62.100 0.072 0.000 1.176 16 T CB 0.055 68.955 68.868 0.053 0.000 0.951 16 T HN 0.649 nan 8.240 nan 0.000 0.526 17 G N 2.707 111.515 108.800 0.015 0.000 2.166 17 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 17 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 17 G C 0.060 174.956 174.900 -0.006 0.000 0.986 17 G CA 0.001 45.100 45.100 -0.001 0.000 0.683 17 G HN 0.681 nan 8.290 nan 0.000 0.527 18 E N -0.206 119.985 120.200 -0.015 0.000 2.250 18 E HA 0.477 4.828 4.350 0.001 0.000 0.265 18 E C 0.071 176.626 176.600 -0.074 0.000 1.033 18 E CA -0.744 55.665 56.400 0.015 0.000 0.888 18 E CB 1.407 31.135 29.700 0.048 0.000 1.151 18 E HN 0.333 nan 8.360 nan 0.000 0.412 19 K N 1.779 122.189 120.400 0.017 0.000 2.235 19 K HA 0.413 4.734 4.320 0.001 0.000 0.266 19 K C -1.070 175.539 176.600 0.016 0.000 0.980 19 K CA -0.537 55.721 56.287 -0.048 0.000 0.849 19 K CB 0.483 32.979 32.500 -0.007 0.000 1.098 19 K HN 0.274 nan 8.250 nan 0.000 0.445 20 I N 3.469 123.967 120.570 -0.119 0.000 2.465 20 I HA 0.277 4.447 4.170 0.001 0.000 0.291 20 I C -0.756 175.412 176.117 0.086 0.000 1.014 20 I CA -0.339 60.961 61.300 -0.001 0.000 1.093 20 I CB 2.067 39.984 38.000 -0.138 0.000 1.267 20 I HN 0.595 nan 8.210 nan 0.000 0.431 21 E N 4.879 125.147 120.200 0.114 0.000 2.317 21 E HA 0.456 4.807 4.350 0.001 0.000 0.270 21 E C -0.841 175.803 176.600 0.072 0.000 0.885 21 E CA -0.989 55.469 56.400 0.096 0.000 0.760 21 E CB 1.258 30.997 29.700 0.064 0.000 1.227 21 E HN 0.458 nan 8.360 nan 0.000 0.434 22 N N 0.781 119.519 118.700 0.062 0.000 2.699 22 N HA -0.160 4.580 4.740 0.001 0.000 0.256 22 N C -1.235 174.250 175.510 -0.042 0.000 0.993 22 N CA 0.933 53.993 53.050 0.018 0.000 0.759 22 N CB -1.101 37.395 38.487 0.015 0.000 0.906 22 N HN 0.306 nan 8.380 nan 0.000 0.541 23 S N -0.735 114.919 115.700 -0.077 0.000 2.600 23 S HA 0.753 5.223 4.470 0.001 0.000 0.300 23 S C 0.347 174.669 174.600 -0.464 0.000 1.087 23 S CA -0.733 57.310 58.200 -0.262 0.000 0.965 23 S CB 2.374 65.425 63.200 -0.249 0.000 1.089 23 S HN 0.350 nan 8.310 nan 0.000 0.496 24 T N -0.261 113.862 114.554 -0.718 0.000 2.807 24 T HA 0.745 5.096 4.350 0.001 0.000 0.279 24 T C -1.130 172.890 174.700 -1.134 0.000 0.993 24 T CA -0.536 61.050 62.100 -0.857 0.000 0.970 24 T CB 0.210 68.534 68.868 -0.907 0.000 0.950 24 T HN 0.317 nan 8.240 nan 0.000 0.441 25 F N 2.817 122.412 119.950 -0.592 0.000 2.532 25 F HA 0.495 5.022 4.527 -0.000 0.000 0.365 25 F C -0.866 174.872 175.800 -0.102 0.000 1.112 25 F CA -1.367 56.476 58.000 -0.261 0.000 1.082 25 F CB 0.915 39.938 39.000 0.038 0.000 1.319 25 F HN 0.481 nan 8.300 nan 0.000 0.457 26 F N 2.182 122.192 119.950 0.099 0.000 2.411 26 F HA 0.276 4.804 4.527 0.002 0.000 0.355 26 F C 1.138 176.966 175.800 0.046 0.000 1.117 26 F CA -1.499 56.529 58.000 0.046 0.000 1.139 26 F CB 0.647 39.631 39.000 -0.027 0.000 1.120 26 F HN 0.513 nan 8.300 nan 0.000 0.493 27 N N 1.134 119.979 118.700 0.241 0.000 2.727 27 N HA -0.233 4.507 4.740 0.001 0.000 0.249 27 N C -1.057 174.495 175.510 0.070 0.000 1.048 27 N CA 0.259 53.374 53.050 0.110 0.000 0.714 27 N CB -1.212 37.308 38.487 0.056 0.000 0.959 27 N HN 0.487 nan 8.380 nan 0.000 0.544 28 C N 0.099 119.457 119.300 0.096 0.000 2.398 28 C HA 0.449 4.909 4.460 0.001 0.000 0.364 28 C C 0.612 175.497 174.990 -0.175 0.000 1.219 28 C CA -0.863 58.126 59.018 -0.049 0.000 2.312 28 C CB 1.236 28.941 27.740 -0.059 0.000 2.428 28 C HN 0.498 nan 8.230 nan 0.000 0.564 29 D N 0.430 120.659 120.400 -0.285 0.000 2.454 29 D HA 0.350 4.990 4.640 0.001 0.000 0.225 29 D C -0.286 175.816 176.300 -0.330 0.000 1.081 29 D CA -0.416 53.440 54.000 -0.240 0.000 0.864 29 D CB 0.119 40.831 40.800 -0.146 0.000 1.040 29 D HN 0.444 nan 8.370 nan 0.000 0.517 30 F N 1.166 120.937 119.950 -0.299 0.000 2.660 30 F HA 0.098 4.626 4.527 0.001 0.000 0.302 30 F C 1.304 177.037 175.800 -0.112 0.000 1.103 30 F CA -0.479 57.391 58.000 -0.217 0.000 1.340 30 F CB 0.016 38.766 39.000 -0.416 0.000 1.048 30 F HN 0.162 nan 8.300 nan 0.000 0.551 31 S N -0.146 115.563 115.700 0.016 0.000 2.549 31 S HA 0.378 4.848 4.470 0.001 0.000 0.286 31 S C 1.482 176.116 174.600 0.056 0.000 1.314 31 S CA 0.003 58.223 58.200 0.033 0.000 1.062 31 S CB 0.987 64.182 63.200 -0.009 0.000 0.865 31 S HN 0.718 nan 8.310 nan 0.000 0.498 32 G N 1.428 110.273 108.800 0.076 0.000 2.196 32 G HA2 -0.156 3.804 3.960 0.001 0.000 0.268 32 G HA3 -0.156 3.804 3.960 0.001 0.000 0.268 32 G C 0.394 175.352 174.900 0.097 0.000 0.975 32 G CA 0.190 45.333 45.100 0.072 0.000 0.648 32 G HN 1.697 nan 8.290 nan 0.000 0.538 33 A N 0.013 122.921 122.820 0.146 0.000 2.462 33 A HA 0.470 4.791 4.320 0.001 0.000 0.243 33 A C 0.390 178.085 177.584 0.185 0.000 1.076 33 A CA 0.601 52.748 52.037 0.184 0.000 0.773 33 A CB 0.378 19.564 19.000 0.310 0.000 1.010 33 A HN 0.386 nan 8.150 nan 0.000 0.493 34 D N 2.010 122.502 120.400 0.153 0.000 2.365 34 D HA 0.344 4.984 4.640 0.001 0.000 0.237 34 D C -0.096 176.303 176.300 0.166 0.000 1.190 34 D CA 0.103 54.182 54.000 0.132 0.000 0.867 34 D CB 0.295 41.147 40.800 0.087 0.000 1.050 34 D HN 0.391 nan 8.370 nan 0.000 0.491 35 L N 2.563 123.892 121.223 0.177 0.000 3.110 35 L HA 0.193 4.533 4.340 0.001 0.000 0.266 35 L C 0.439 177.366 176.870 0.095 0.000 1.257 35 L CA -0.379 54.566 54.840 0.174 0.000 1.038 35 L CB 0.348 42.562 42.059 0.259 0.000 1.395 35 L HN 0.134 nan 8.230 nan 0.000 0.566 36 S N 0.758 116.506 115.700 0.079 0.000 2.525 36 S HA 0.245 4.716 4.470 0.001 0.000 0.285 36 S C 1.407 176.021 174.600 0.023 0.000 1.283 36 S CA 0.532 58.764 58.200 0.053 0.000 1.072 36 S CB 0.884 64.114 63.200 0.050 0.000 0.867 36 S HN 0.692 nan 8.310 nan 0.000 0.492 37 G N 3.205 112.010 108.800 0.008 0.000 2.186 37 G HA2 -0.292 3.668 3.960 0.001 0.000 0.266 37 G HA3 -0.292 3.668 3.960 0.001 0.000 0.266 37 G C 0.219 175.079 174.900 -0.067 0.000 0.982 37 G CA 0.542 45.631 45.100 -0.018 0.000 0.670 37 G HN 0.731 nan 8.290 nan 0.000 0.533 38 T N 0.273 114.767 114.554 -0.101 0.000 2.907 38 T HA 0.472 4.823 4.350 0.001 0.000 0.298 38 T C 0.113 174.593 174.700 -0.367 0.000 1.017 38 T CA 0.395 62.354 62.100 -0.235 0.000 1.118 38 T CB 1.849 70.562 68.868 -0.259 0.000 0.948 38 T HN 0.438 nan 8.240 nan 0.000 0.531 39 E N 2.151 122.082 120.200 -0.449 0.000 2.191 39 E HA 0.425 4.776 4.350 0.001 0.000 0.263 39 E C -1.448 174.848 176.600 -0.507 0.000 0.881 39 E CA -0.643 55.528 56.400 -0.381 0.000 0.757 39 E CB 0.692 30.283 29.700 -0.181 0.000 1.147 39 E HN 0.436 nan 8.360 nan 0.000 0.414 40 F N 4.697 124.493 119.950 -0.258 0.000 2.436 40 F HA 0.515 5.045 4.527 0.005 0.000 0.340 40 F C 0.072 175.893 175.800 0.035 0.000 1.113 40 F CA -0.673 57.284 58.000 -0.073 0.000 1.022 40 F CB 1.196 40.220 39.000 0.041 0.000 1.128 40 F HN 0.308 nan 8.300 nan 0.000 0.466 41 I N 2.005 122.721 120.570 0.243 0.000 2.499 41 I HA 0.431 4.602 4.170 0.001 0.000 0.288 41 I C 0.483 176.708 176.117 0.179 0.000 1.048 41 I CA -0.900 60.510 61.300 0.183 0.000 1.062 41 I CB 1.847 39.910 38.000 0.105 0.000 1.238 41 I HN 0.809 nan 8.210 nan 0.000 0.426 42 G N 4.009 112.917 108.800 0.181 0.000 2.249 42 G HA2 -0.225 3.735 3.960 0.001 0.000 0.273 42 G HA3 -0.225 3.735 3.960 0.001 0.000 0.273 42 G C -0.031 174.939 174.900 0.117 0.000 1.036 42 G CA -0.170 45.013 45.100 0.139 0.000 0.824 42 G HN 0.613 nan 8.290 nan 0.000 0.504 43 C N -0.406 118.991 119.300 0.163 0.000 2.366 43 C HA 0.739 5.200 4.460 0.001 0.000 0.345 43 C C 0.477 175.439 174.990 -0.047 0.000 1.209 43 C CA -0.716 58.315 59.018 0.022 0.000 2.050 43 C CB 1.661 29.420 27.740 0.030 0.000 2.359 43 C HN 0.703 nan 8.230 nan 0.000 0.527 44 Q N 0.802 120.484 119.800 -0.197 0.000 2.347 44 Q HA 0.484 4.825 4.340 0.001 0.000 0.262 44 Q C -1.009 174.903 176.000 -0.146 0.000 0.980 44 Q CA 0.010 55.787 55.803 -0.044 0.000 0.867 44 Q CB 0.314 29.074 28.738 0.036 0.000 1.242 44 Q HN 0.647 nan 8.270 nan 0.000 0.453 45 F N 3.140 123.254 119.950 0.272 0.000 2.668 45 F HA 0.307 4.834 4.527 -0.001 0.000 0.301 45 F C -0.679 175.345 175.800 0.372 0.000 1.106 45 F CA -0.436 57.746 58.000 0.303 0.000 1.289 45 F CB 0.527 39.663 39.000 0.228 0.000 1.006 45 F HN 0.518 nan 8.300 nan 0.000 0.535 46 Y N 0.605 121.141 120.300 0.392 0.000 2.442 46 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 46 Y C -1.264 174.777 175.900 0.234 0.000 0.976 46 Y CA -1.635 56.630 58.100 0.275 0.000 1.040 46 Y CB 1.235 39.799 38.460 0.172 0.000 1.228 46 Y HN -0.132 nan 8.280 nan 0.000 0.451 47 D N 5.527 125.496 120.400 -0.719 0.000 2.454 47 D HA 0.192 4.833 4.640 0.001 0.000 0.225 47 D C 0.878 176.562 176.300 -1.026 0.000 1.081 47 D CA -0.517 52.932 54.000 -0.917 0.000 0.864 47 D CB 0.800 41.124 40.800 -0.794 0.000 1.040 47 D HN 0.837 nan 8.370 nan 0.000 0.517 48 R N 2.685 122.783 120.500 -0.671 0.000 2.241 48 R HA -0.076 4.264 4.340 0.001 0.000 0.224 48 R C 0.825 176.971 176.300 -0.256 0.000 1.101 48 R CA 0.817 56.732 56.100 -0.307 0.000 0.995 48 R CB 0.060 30.350 30.300 -0.017 0.000 0.870 48 R HN 0.303 nan 8.270 nan 0.000 0.463 49 E N 1.517 121.513 120.200 -0.340 0.000 2.016 49 E HA -0.108 4.243 4.350 0.001 0.000 0.190 49 E C 2.105 178.580 176.600 -0.208 0.000 0.985 49 E CA 1.836 58.091 56.400 -0.241 0.000 0.802 49 E CB -0.077 29.464 29.700 -0.265 0.000 0.762 49 E HN 0.531 nan 8.360 nan 0.000 0.448 50 S N -0.187 115.355 115.700 -0.263 0.000 2.528 50 S HA -0.022 4.449 4.470 0.001 0.000 0.219 50 S C 0.775 175.276 174.600 -0.165 0.000 0.985 50 S CA 0.153 58.243 58.200 -0.183 0.000 0.914 50 S CB 0.123 63.220 63.200 -0.171 0.000 0.776 50 S HN 0.212 nan 8.310 nan 0.000 0.526 51 Q N -0.050 119.592 119.800 -0.263 0.000 2.494 51 Q HA -0.161 4.179 4.340 0.001 0.000 0.266 51 Q C -0.926 175.039 176.000 -0.058 0.000 1.053 51 Q CA 0.847 56.561 55.803 -0.148 0.000 1.029 51 Q CB -1.705 27.058 28.738 0.042 0.000 1.423 51 Q HN 0.660 nan 8.270 nan 0.000 0.516 52 K N 0.279 120.560 120.400 -0.198 0.000 2.156 52 K HA 0.563 4.883 4.320 0.001 0.000 0.271 52 K C 0.683 177.311 176.600 0.047 0.000 0.995 52 K CA 0.166 56.427 56.287 -0.043 0.000 0.890 52 K CB 1.405 33.874 32.500 -0.051 0.000 1.073 52 K HN 0.186 nan 8.250 nan 0.000 0.454 53 G N 0.979 109.886 108.800 0.178 0.000 2.531 53 G HA2 0.314 4.275 3.960 0.001 0.000 0.281 53 G HA3 0.314 4.275 3.960 0.001 0.000 0.281 53 G C -0.626 174.357 174.900 0.138 0.000 1.382 53 G CA -0.529 44.716 45.100 0.243 0.000 1.045 53 G HN 0.623 nan 8.290 nan 0.000 0.533 54 C N -0.580 118.788 119.300 0.113 0.000 2.399 54 C HA 0.549 5.009 4.460 0.001 0.000 0.348 54 C C 0.242 175.084 174.990 -0.246 0.000 1.183 54 C CA -0.866 58.134 59.018 -0.031 0.000 2.023 54 C CB 1.237 28.983 27.740 0.011 0.000 2.361 54 C HN 0.702 nan 8.230 nan 0.000 0.521 55 N N 0.522 119.041 118.700 -0.302 0.000 2.422 55 N HA 0.397 5.138 4.740 0.001 0.000 0.266 55 N C -0.746 174.488 175.510 -0.460 0.000 1.007 55 N CA -0.350 52.526 53.050 -0.290 0.000 0.941 55 N CB 0.326 38.720 38.487 -0.155 0.000 1.115 55 N HN 0.553 nan 8.380 nan 0.000 0.492 56 F N 0.284 120.064 119.950 -0.283 0.000 2.724 56 F HA 0.184 4.712 4.527 0.001 0.000 0.310 56 F C 1.110 176.835 175.800 -0.125 0.000 1.107 56 F CA -0.508 57.338 58.000 -0.256 0.000 1.218 56 F CB -0.052 38.549 39.000 -0.666 0.000 1.042 56 F HN 0.304 nan 8.300 nan 0.000 0.540 57 S N 0.985 116.694 115.700 0.015 0.000 2.552 57 S HA 0.127 4.597 4.470 0.001 0.000 0.289 57 S C 1.041 175.676 174.600 0.059 0.000 1.304 57 S CA -0.443 57.775 58.200 0.031 0.000 1.063 57 S CB 0.377 63.573 63.200 -0.007 0.000 0.848 57 S HN 0.579 nan 8.310 nan 0.000 0.499 58 R N -0.869 119.670 120.500 0.066 0.000 4.016 58 R HA -0.209 4.131 4.340 0.001 0.000 0.385 58 R C 0.593 176.946 176.300 0.089 0.000 1.158 58 R CA 0.884 57.020 56.100 0.061 0.000 1.117 58 R CB -2.661 27.662 30.300 0.040 0.000 1.635 58 R HN 0.987 nan 8.270 nan 0.000 0.560 59 A N 1.199 124.103 122.820 0.140 0.000 2.425 59 A HA 0.334 4.654 4.320 0.001 0.000 0.242 59 A C 0.703 178.377 177.584 0.150 0.000 1.077 59 A CA 0.024 52.169 52.037 0.181 0.000 0.781 59 A CB 0.280 19.457 19.000 0.295 0.000 1.020 59 A HN 0.153 nan 8.150 nan 0.000 0.494 60 M N 2.243 121.926 119.600 0.139 0.000 2.105 60 M HA 0.316 4.796 4.480 0.001 0.000 0.350 60 M C -0.447 175.934 176.300 0.134 0.000 1.308 60 M CA -0.075 55.291 55.300 0.109 0.000 1.108 60 M CB 0.172 32.825 32.600 0.088 0.000 1.622 60 M HN 0.645 nan 8.290 nan 0.000 0.468 61 L N 3.527 124.820 121.223 0.117 0.000 3.229 61 L HA 0.274 4.615 4.340 0.001 0.000 0.286 61 L C 0.533 177.465 176.870 0.104 0.000 1.239 61 L CA -0.211 54.712 54.840 0.138 0.000 1.035 61 L CB 0.245 42.408 42.059 0.173 0.000 1.408 61 L HN 0.594 nan 8.230 nan 0.000 0.593 62 K N 1.567 122.015 120.400 0.080 0.000 2.472 62 K HA -0.095 4.226 4.320 0.001 0.000 0.280 62 K C -0.055 176.589 176.600 0.073 0.000 1.028 62 K CA 0.577 56.908 56.287 0.074 0.000 1.045 62 K CB 0.292 32.828 32.500 0.059 0.000 0.902 62 K HN 0.149 nan 8.250 nan 0.000 0.478 63 D N 0.528 120.981 120.400 0.088 0.000 3.077 63 D HA -0.221 4.420 4.640 0.001 0.000 0.217 63 D C -0.159 176.166 176.300 0.041 0.000 1.162 63 D CA 1.388 55.430 54.000 0.071 0.000 0.943 63 D CB -1.350 39.479 40.800 0.048 0.000 1.122 63 D HN 0.712 nan 8.370 nan 0.000 0.413 64 A N 0.001 122.854 122.820 0.054 0.000 2.448 64 A HA 0.524 4.844 4.320 0.001 0.000 0.239 64 A C 0.548 178.127 177.584 -0.009 0.000 1.080 64 A CA 0.288 52.322 52.037 -0.006 0.000 0.779 64 A CB 0.526 19.552 19.000 0.042 0.000 1.026 64 A HN 0.281 nan 8.150 nan 0.000 0.499 65 I N 0.291 120.770 120.570 -0.152 0.000 2.534 65 I HA 0.350 4.520 4.170 0.001 0.000 0.288 65 I C -1.515 174.480 176.117 -0.204 0.000 1.077 65 I CA 0.028 61.285 61.300 -0.073 0.000 1.051 65 I CB 1.838 39.801 38.000 -0.060 0.000 1.234 65 I HN 0.533 nan 8.210 nan 0.000 0.425 66 F N 5.119 125.115 119.950 0.077 0.000 2.467 66 F HA 0.541 5.070 4.527 0.004 0.000 0.336 66 F C 0.064 175.918 175.800 0.090 0.000 1.123 66 F CA -0.688 57.384 58.000 0.119 0.000 0.964 66 F CB 1.808 40.821 39.000 0.021 0.000 1.136 66 F HN 0.257 nan 8.300 nan 0.000 0.447 67 K N 1.570 122.131 120.400 0.269 0.000 2.507 67 K HA 0.418 4.739 4.320 0.001 0.000 0.252 67 K C -0.233 176.497 176.600 0.216 0.000 0.943 67 K CA -0.428 55.976 56.287 0.195 0.000 0.808 67 K CB 1.370 33.948 32.500 0.129 0.000 1.142 67 K HN 0.624 nan 8.250 nan 0.000 0.426 68 S N 1.128 116.958 115.700 0.216 0.000 3.631 68 S HA -0.180 4.291 4.470 0.001 0.000 0.366 68 S C -0.213 174.499 174.600 0.185 0.000 0.993 68 S CA 0.628 58.955 58.200 0.211 0.000 1.167 68 S CB -1.998 61.357 63.200 0.260 0.000 0.909 68 S HN 0.612 nan 8.310 nan 0.000 0.478 69 C N 1.372 120.797 119.300 0.209 0.000 2.397 69 C HA 0.576 5.036 4.460 0.001 0.000 0.343 69 C C 0.620 175.733 174.990 0.205 0.000 1.188 69 C CA -0.860 58.329 59.018 0.284 0.000 1.992 69 C CB 1.431 29.471 27.740 0.501 0.000 2.358 69 C HN 0.623 nan 8.230 nan 0.000 0.518 70 D N 1.715 122.266 120.400 0.252 0.000 2.428 70 D HA 0.287 4.928 4.640 0.001 0.000 0.221 70 D C 0.023 176.500 176.300 0.296 0.000 1.123 70 D CA -0.004 54.119 54.000 0.206 0.000 0.869 70 D CB 0.450 41.371 40.800 0.202 0.000 1.032 70 D HN 0.495 nan 8.370 nan 0.000 0.506 71 L N 2.334 123.645 121.223 0.148 0.000 2.791 71 L HA 0.170 4.511 4.340 0.001 0.000 0.239 71 L C 0.706 177.595 176.870 0.030 0.000 1.203 71 L CA -0.286 54.600 54.840 0.077 0.000 1.002 71 L CB 0.080 42.076 42.059 -0.104 0.000 1.295 71 L HN 0.148 nan 8.230 nan 0.000 0.504 72 S N 1.202 116.897 115.700 -0.009 0.000 2.558 72 S HA 0.006 4.476 4.470 0.001 0.000 0.291 72 S C 1.224 175.770 174.600 -0.089 0.000 1.306 72 S CA 0.043 58.129 58.200 -0.190 0.000 1.056 72 S CB 0.545 63.380 63.200 -0.610 0.000 0.836 72 S HN 0.407 nan 8.310 nan 0.000 0.504 73 M N -1.772 117.770 119.600 -0.096 0.000 2.875 73 M HA -0.236 4.245 4.480 0.001 0.000 0.178 73 M C 0.532 176.815 176.300 -0.029 0.000 0.644 73 M CA 0.968 56.258 55.300 -0.017 0.000 0.665 73 M CB -3.019 29.647 32.600 0.110 0.000 2.406 73 M HN 0.808 nan 8.290 nan 0.000 0.333 74 A N 1.316 124.092 122.820 -0.073 0.000 2.531 74 A HA 0.279 4.599 4.320 0.001 0.000 0.236 74 A C 0.558 177.950 177.584 -0.319 0.000 1.062 74 A CA 0.574 52.493 52.037 -0.196 0.000 0.760 74 A CB 0.087 18.887 19.000 -0.333 0.000 0.995 74 A HN 0.344 nan 8.150 nan 0.000 0.501 75 D N 1.724 121.921 120.400 -0.338 0.000 2.454 75 D HA 0.421 5.062 4.640 0.001 0.000 0.225 75 D C -0.677 175.402 176.300 -0.368 0.000 1.081 75 D CA -0.259 53.572 54.000 -0.282 0.000 0.864 75 D CB 0.016 40.719 40.800 -0.161 0.000 1.040 75 D HN 0.300 nan 8.370 nan 0.000 0.517 76 F N 1.988 121.793 119.950 -0.241 0.000 2.647 76 F HA 0.305 4.833 4.527 0.000 0.000 0.300 76 F C 1.113 176.856 175.800 -0.095 0.000 1.106 76 F CA -0.519 57.369 58.000 -0.187 0.000 1.313 76 F CB 0.136 38.910 39.000 -0.376 0.000 1.007 76 F HN 0.007 nan 8.300 nan 0.000 0.536 77 R N 0.693 121.211 120.500 0.030 0.000 2.585 77 R HA -0.014 4.327 4.340 0.001 0.000 0.275 77 R C 0.739 177.065 176.300 0.043 0.000 1.018 77 R CA 0.730 56.851 56.100 0.035 0.000 1.072 77 R CB -0.355 29.947 30.300 0.003 0.000 0.953 77 R HN 0.366 nan 8.270 nan 0.000 0.419 78 N N -0.966 117.754 118.700 0.035 0.000 2.713 78 N HA -0.258 4.483 4.740 0.001 0.000 0.251 78 N C -0.598 174.921 175.510 0.016 0.000 1.117 78 N CA 1.025 54.085 53.050 0.017 0.000 0.770 78 N CB -0.880 37.617 38.487 0.016 0.000 1.137 78 N HN 0.713 nan 8.380 nan 0.000 0.566 79 S N -1.331 114.389 115.700 0.032 0.000 2.614 79 S HA 0.542 5.012 4.470 0.001 0.000 0.265 79 S C 0.318 174.891 174.600 -0.045 0.000 1.303 79 S CA -0.664 57.562 58.200 0.043 0.000 1.000 79 S CB 1.716 65.002 63.200 0.144 0.000 0.935 79 S HN 0.101 nan 8.310 nan 0.000 0.551 80 S N 0.947 116.634 115.700 -0.022 0.000 2.448 80 S HA 0.643 5.114 4.470 0.001 0.000 0.320 80 S C 0.183 174.745 174.600 -0.063 0.000 1.071 80 S CA -0.471 57.691 58.200 -0.062 0.000 1.113 80 S CB 0.992 64.186 63.200 -0.010 0.000 0.972 80 S HN 1.005 nan 8.310 nan 0.000 0.465 81 A N 2.906 125.620 122.820 -0.177 0.000 2.616 81 A HA 0.375 4.695 4.320 0.001 0.000 0.294 81 A C 0.115 177.727 177.584 0.048 0.000 1.091 81 A CA -0.437 51.538 52.037 -0.103 0.000 0.971 81 A CB -0.090 18.752 19.000 -0.263 0.000 1.222 81 A HN 0.663 nan 8.150 nan 0.000 0.521 82 L N 0.945 122.196 121.223 0.046 0.000 2.584 82 L HA 0.425 4.765 4.340 0.001 0.000 0.272 82 L C 1.231 178.189 176.870 0.147 0.000 1.195 82 L CA 2.081 56.990 54.840 0.115 0.000 0.920 82 L CB -0.025 42.079 42.059 0.075 0.000 1.173 82 L HN 0.958 nan 8.230 nan 0.000 0.489 83 G N 4.156 113.068 108.800 0.187 0.000 2.162 83 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 83 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 83 G C 0.482 175.547 174.900 0.276 0.000 0.976 83 G CA 0.247 45.495 45.100 0.247 0.000 0.655 83 G HN 0.819 nan 8.290 nan 0.000 0.533 84 I N 0.863 121.577 120.570 0.240 0.000 2.752 84 I HA 0.297 4.467 4.170 0.001 0.000 0.287 84 I C 0.276 176.543 176.117 0.250 0.000 1.188 84 I CA 0.265 61.696 61.300 0.218 0.000 1.427 84 I CB 0.359 38.478 38.000 0.199 0.000 1.365 84 I HN 0.276 nan 8.210 nan 0.000 0.585 85 E N 7.901 128.220 120.200 0.199 0.000 2.176 85 E HA 0.503 4.854 4.350 0.001 0.000 0.267 85 E C -1.122 175.566 176.600 0.147 0.000 0.893 85 E CA -0.572 55.925 56.400 0.161 0.000 0.761 85 E CB 2.302 32.041 29.700 0.064 0.000 1.133 85 E HN 0.474 nan 8.360 nan 0.000 0.409 86 I N 3.641 124.248 120.570 0.062 0.000 2.448 86 I HA 0.345 4.515 4.170 0.001 0.000 0.281 86 I C -0.623 175.477 176.117 -0.029 0.000 1.027 86 I CA -0.737 60.584 61.300 0.034 0.000 1.111 86 I CB 0.869 38.816 38.000 -0.088 0.000 1.236 86 I HN 0.218 nan 8.210 nan 0.000 0.452 87 R N 3.848 124.366 120.500 0.029 0.000 2.561 87 R HA 0.322 4.662 4.340 0.001 0.000 0.297 87 R C -0.098 176.261 176.300 0.099 0.000 0.969 87 R CA -1.337 54.770 56.100 0.011 0.000 0.879 87 R CB 1.134 31.454 30.300 0.033 0.000 1.178 87 R HN 0.689 nan 8.270 nan 0.000 0.445 88 H N -0.559 118.479 119.070 -0.053 0.000 2.655 88 H HA -0.200 4.357 4.556 0.001 0.000 0.313 88 H C -1.067 174.262 175.328 0.003 0.000 1.141 88 H CA 0.308 56.344 56.048 -0.021 0.000 1.138 88 H CB -1.187 28.582 29.762 0.012 0.000 1.446 88 H HN 0.597 nan 8.280 nan 0.000 0.415 89 C N 0.412 119.654 119.300 -0.098 0.000 2.358 89 C HA 0.543 5.004 4.460 0.001 0.000 0.354 89 C C 0.964 175.868 174.990 -0.143 0.000 1.183 89 C CA -0.786 58.177 59.018 -0.090 0.000 2.150 89 C CB 1.360 29.085 27.740 -0.024 0.000 2.361 89 C HN 0.720 nan 8.230 nan 0.000 0.535 90 R N 1.429 121.869 120.500 -0.100 0.000 2.234 90 R HA 0.516 4.856 4.340 0.001 0.000 0.324 90 R C -0.111 176.151 176.300 -0.064 0.000 1.054 90 R CA 0.067 56.112 56.100 -0.091 0.000 0.912 90 R CB 0.400 30.658 30.300 -0.069 0.000 1.030 90 R HN 0.905 nan 8.270 nan 0.000 0.455 91 A N 4.781 127.557 122.820 -0.073 0.000 2.674 91 A HA 0.087 4.408 4.320 0.001 0.000 0.286 91 A C -0.170 177.395 177.584 -0.031 0.000 0.980 91 A CA -0.469 51.544 52.037 -0.039 0.000 1.028 91 A CB 0.292 19.297 19.000 0.008 0.000 1.199 91 A HN 0.809 nan 8.150 nan 0.000 0.499 92 Q N 0.301 120.067 119.800 -0.057 0.000 2.255 92 Q HA 0.365 4.706 4.340 0.001 0.000 0.280 92 Q C 1.278 177.269 176.000 -0.014 0.000 1.068 92 Q CA 1.499 57.293 55.803 -0.014 0.000 0.911 92 Q CB 0.101 28.829 28.738 -0.018 0.000 1.157 92 Q HN 1.291 nan 8.270 nan 0.000 0.380 93 G N 2.343 111.180 108.800 0.061 0.000 2.179 93 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 93 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 93 G C 0.221 175.098 174.900 -0.038 0.000 0.977 93 G CA 0.013 45.136 45.100 0.037 0.000 0.641 93 G HN 0.995 nan 8.290 nan 0.000 0.533 94 A N -0.221 122.552 122.820 -0.078 0.000 2.466 94 A HA 0.485 4.805 4.320 0.001 0.000 0.238 94 A C 0.226 177.596 177.584 -0.357 0.000 1.074 94 A CA 0.821 52.718 52.037 -0.233 0.000 0.774 94 A CB 0.415 19.245 19.000 -0.284 0.000 1.015 94 A HN 0.387 nan 8.150 nan 0.000 0.498 95 D N 0.927 121.052 120.400 -0.458 0.000 2.440 95 D HA 0.496 5.137 4.640 0.001 0.000 0.239 95 D C -0.777 175.273 176.300 -0.416 0.000 1.084 95 D CA -0.248 53.555 54.000 -0.327 0.000 0.843 95 D CB 0.442 41.144 40.800 -0.163 0.000 1.097 95 D HN 0.289 nan 8.370 nan 0.000 0.531 96 F N 1.527 121.401 119.950 -0.126 0.000 2.653 96 F HA 0.298 4.825 4.527 0.000 0.000 0.304 96 F C 1.280 177.091 175.800 0.019 0.000 1.092 96 F CA -0.485 57.485 58.000 -0.050 0.000 1.279 96 F CB 0.245 39.144 39.000 -0.168 0.000 1.044 96 F HN -0.016 nan 8.300 nan 0.000 0.564 97 R N 0.440 121.015 120.500 0.124 0.000 2.538 97 R HA 0.269 4.610 4.340 0.001 0.000 0.282 97 R C 1.427 177.781 176.300 0.089 0.000 1.009 97 R CA 1.083 57.249 56.100 0.110 0.000 1.063 97 R CB -0.101 30.238 30.300 0.065 0.000 0.945 97 R HN 0.478 nan 8.270 nan 0.000 0.414 98 G N 1.569 110.421 108.800 0.087 0.000 2.267 98 G HA2 -0.371 3.590 3.960 0.001 0.000 0.257 98 G HA3 -0.371 3.590 3.960 0.001 0.000 0.257 98 G C 0.348 175.260 174.900 0.019 0.000 0.998 98 G CA 0.079 45.208 45.100 0.048 0.000 0.620 98 G HN 0.895 nan 8.290 nan 0.000 0.529 99 A N 0.111 122.945 122.820 0.025 0.000 2.531 99 A HA 0.591 4.912 4.320 0.001 0.000 0.236 99 A C 0.782 178.190 177.584 -0.294 0.000 1.062 99 A CA 1.443 53.397 52.037 -0.138 0.000 0.760 99 A CB 0.525 19.442 19.000 -0.139 0.000 0.995 99 A HN 1.729 nan 8.150 nan 0.000 0.501 100 S N 0.702 116.164 115.700 -0.397 0.000 2.472 100 S HA 0.678 5.149 4.470 0.001 0.000 0.303 100 S C -0.446 173.844 174.600 -0.517 0.000 1.099 100 S CA -0.545 57.472 58.200 -0.306 0.000 1.077 100 S CB 0.143 63.270 63.200 -0.121 0.000 1.031 100 S HN 0.499 nan 8.310 nan 0.000 0.487 101 F N 2.588 122.545 119.950 0.012 0.000 2.698 101 F HA 0.474 5.001 4.527 -0.000 0.000 0.304 101 F C 0.882 176.678 175.800 -0.008 0.000 1.108 101 F CA -0.677 57.321 58.000 -0.003 0.000 1.263 101 F CB 0.434 39.416 39.000 -0.030 0.000 1.013 101 F HN 0.272 nan 8.300 nan 0.000 0.532 113 S N 0.942 116.646 115.700 0.006 0.000 2.649 113 S HA 0.889 5.359 4.470 0.001 0.000 0.274 113 S C -1.055 173.475 174.600 -0.117 0.000 1.176 113 S CA 0.478 58.624 58.200 -0.091 0.000 0.988 113 S CB 1.194 64.397 63.200 0.005 0.000 1.071 113 S HN 2.050 nan 8.310 nan 0.000 0.478 114 A N 3.434 126.008 122.820 -0.409 0.000 2.594 114 A HA 0.706 5.027 4.320 0.001 0.000 0.296 114 A C -2.360 174.845 177.584 -0.631 0.000 1.061 114 A CA -0.596 51.233 52.037 -0.348 0.000 0.689 114 A CB 1.032 19.817 19.000 -0.359 0.000 1.280 114 A HN 0.800 nan 8.150 nan 0.000 0.406 115 Y N 1.377 121.618 120.300 -0.097 0.000 2.488 115 Y HA 0.560 5.113 4.550 0.005 0.000 0.330 115 Y C -0.316 175.448 175.900 -0.225 0.000 1.013 115 Y CA -0.384 57.626 58.100 -0.150 0.000 1.304 115 Y CB 1.367 39.777 38.460 -0.083 0.000 1.098 115 Y HN 0.486 nan 8.280 nan 0.000 0.498 116 I N 4.096 124.531 120.570 -0.225 0.000 2.390 116 I HA 0.448 4.618 4.170 0.001 0.000 0.283 116 I C -0.455 175.408 176.117 -0.424 0.000 1.016 116 I CA -0.466 60.662 61.300 -0.287 0.000 1.151 116 I CB 1.396 39.203 38.000 -0.322 0.000 1.293 116 I HN 0.547 nan 8.210 nan 0.000 0.458 117 T N 0.958 115.234 114.554 -0.464 0.000 2.900 117 T HA 0.384 4.734 4.350 0.001 0.000 0.303 117 T C 0.196 174.664 174.700 -0.387 0.000 1.142 117 T CA -0.810 60.875 62.100 -0.692 0.000 1.007 117 T CB 1.814 69.810 68.868 -1.454 0.000 1.156 117 T HN 0.541 nan 8.240 nan 0.000 0.490 118 N N 0.325 118.869 118.700 -0.260 0.000 2.710 118 N HA -0.138 4.603 4.740 0.001 0.000 0.249 118 N C -0.579 174.868 175.510 -0.105 0.000 1.059 118 N CA 1.297 54.310 53.050 -0.062 0.000 0.720 118 N CB -1.137 37.403 38.487 0.088 0.000 0.983 118 N HN 0.844 nan 8.380 nan 0.000 0.544 119 T N 0.552 114.973 114.554 -0.222 0.000 2.863 119 T HA 0.223 4.573 4.350 0.001 0.000 0.285 119 T C 0.204 174.727 174.700 -0.296 0.000 1.009 119 T CA -0.640 61.316 62.100 -0.239 0.000 0.989 119 T CB 1.985 70.707 68.868 -0.243 0.000 1.004 119 T HN 0.085 nan 8.240 nan 0.000 0.455 120 N N 2.889 121.449 118.700 -0.233 0.000 2.439 120 N HA 0.175 4.916 4.740 0.001 0.000 0.243 120 N C 0.002 175.385 175.510 -0.213 0.000 1.088 120 N CA -0.282 52.632 53.050 -0.227 0.000 0.940 120 N CB 0.001 38.395 38.487 -0.155 0.000 1.180 120 N HN 0.536 nan 8.380 nan 0.000 0.505 121 L N 1.559 122.596 121.223 -0.309 0.000 2.791 121 L HA 0.232 4.573 4.340 0.001 0.000 0.239 121 L C 0.408 177.224 176.870 -0.091 0.000 1.203 121 L CA -0.232 54.493 54.840 -0.193 0.000 1.002 121 L CB -0.109 41.711 42.059 -0.398 0.000 1.295 121 L HN 0.308 nan 8.230 nan 0.000 0.504 122 S N -0.064 115.549 115.700 -0.145 0.000 2.546 122 S HA 0.011 4.482 4.470 0.001 0.000 0.290 122 S C 0.300 174.837 174.600 -0.104 0.000 1.290 122 S CA -0.026 58.020 58.200 -0.256 0.000 1.069 122 S CB -0.062 62.966 63.200 -0.286 0.000 0.846 122 S HN 0.424 nan 8.310 nan 0.000 0.495 123 Y N -2.128 118.236 120.300 0.107 0.000 4.753 123 Y HA -0.322 4.228 4.550 0.001 0.000 0.232 123 Y C 0.874 176.829 175.900 0.092 0.000 1.029 123 Y CA 0.268 58.424 58.100 0.093 0.000 1.996 123 Y CB -2.609 35.877 38.460 0.042 0.000 1.602 123 Y HN 0.783 nan 8.280 nan 0.000 0.621 124 A N 0.583 123.528 122.820 0.209 0.000 2.366 124 A HA 0.484 4.804 4.320 0.001 0.000 0.249 124 A C 0.533 178.224 177.584 0.179 0.000 1.084 124 A CA -0.045 52.089 52.037 0.162 0.000 0.794 124 A CB 0.308 19.438 19.000 0.217 0.000 1.034 124 A HN 0.330 nan 8.150 nan 0.000 0.491 125 N N 0.581 119.298 118.700 0.029 0.000 2.476 125 N HA 0.430 5.171 4.740 0.001 0.000 0.257 125 N C -1.280 174.231 175.510 0.002 0.000 0.970 125 N CA -0.248 52.847 53.050 0.075 0.000 0.938 125 N CB 0.480 38.997 38.487 0.049 0.000 1.144 125 N HN 0.451 nan 8.380 nan 0.000 0.500 126 F N 0.388 120.529 119.950 0.317 0.000 2.654 126 F HA 0.276 4.803 4.527 0.000 0.000 0.303 126 F C 1.023 176.923 175.800 0.166 0.000 1.099 126 F CA -0.356 57.825 58.000 0.302 0.000 1.270 126 F CB 0.245 39.488 39.000 0.404 0.000 1.024 126 F HN 0.214 nan 8.300 nan 0.000 0.548 127 S N 1.827 117.677 115.700 0.250 0.000 2.702 127 S HA -0.096 4.375 4.470 0.001 0.000 0.314 127 S C 1.035 175.695 174.600 0.100 0.000 1.244 127 S CA 0.346 58.631 58.200 0.141 0.000 1.058 127 S CB -0.058 63.202 63.200 0.100 0.000 0.783 127 S HN 0.481 nan 8.310 nan 0.000 0.503 128 K N -1.126 119.298 120.400 0.040 0.000 3.529 128 K HA -0.187 4.134 4.320 0.001 0.000 0.313 128 K C -0.065 176.539 176.600 0.007 0.000 1.316 128 K CA 0.673 56.964 56.287 0.007 0.000 0.988 128 K CB -1.859 30.654 32.500 0.022 0.000 1.252 128 K HN 0.450 nan 8.250 nan 0.000 0.438 129 V N 1.690 121.629 119.914 0.042 0.000 2.843 129 V HA 0.049 4.170 4.120 0.001 0.000 0.305 129 V C 0.770 176.821 176.094 -0.072 0.000 1.065 129 V CA -0.071 62.283 62.300 0.090 0.000 1.116 129 V CB 1.563 33.555 31.823 0.281 0.000 0.968 129 V HN 0.024 nan 8.190 nan 0.000 0.487 130 V N 6.566 126.491 119.914 0.018 0.000 2.311 130 V HA 0.393 4.513 4.120 0.001 0.000 0.275 130 V C -0.088 175.974 176.094 -0.053 0.000 1.022 130 V CA -0.202 62.060 62.300 -0.063 0.000 0.830 130 V CB 0.968 32.787 31.823 -0.007 0.000 1.012 130 V HN 0.634 nan 8.190 nan 0.000 0.452 131 L N 5.275 126.365 121.223 -0.223 0.000 2.495 131 L HA 0.467 4.808 4.340 0.001 0.000 0.248 131 L C 0.112 176.905 176.870 -0.128 0.000 1.229 131 L CA -0.031 54.678 54.840 -0.218 0.000 0.942 131 L CB 0.968 42.854 42.059 -0.288 0.000 1.242 131 L HN 0.611 nan 8.230 nan 0.000 0.484 132 E N 2.442 122.590 120.200 -0.087 0.000 2.216 132 E HA 0.279 4.630 4.350 0.001 0.000 0.279 132 E C -0.207 176.371 176.600 -0.037 0.000 0.997 132 E CA -0.693 55.678 56.400 -0.049 0.000 0.817 132 E CB 1.095 30.769 29.700 -0.044 0.000 1.096 132 E HN 0.170 nan 8.360 nan 0.000 0.393 133 K N 0.467 120.860 120.400 -0.011 0.000 3.077 133 K HA -0.211 4.110 4.320 0.001 0.000 0.264 133 K C -0.673 175.904 176.600 -0.037 0.000 1.008 133 K CA 0.155 56.437 56.287 -0.007 0.000 0.740 133 K CB -1.787 30.704 32.500 -0.014 0.000 1.273 133 K HN 0.528 nan 8.250 nan 0.000 0.477 134 C N 0.174 119.441 119.300 -0.056 0.000 2.354 134 C HA 0.321 4.781 4.460 0.001 0.000 0.381 134 C C 0.783 175.726 174.990 -0.077 0.000 1.240 134 C CA -0.723 58.209 59.018 -0.144 0.000 2.089 134 C CB 1.127 28.738 27.740 -0.216 0.000 2.234 134 C HN 0.314 nan 8.230 nan 0.000 0.544 135 E N 0.989 121.092 120.200 -0.162 0.000 2.081 135 E HA 0.378 4.728 4.350 0.001 0.000 0.276 135 E C -0.844 175.661 176.600 -0.158 0.000 0.950 135 E CA 0.119 56.522 56.400 0.005 0.000 0.776 135 E CB 0.566 30.372 29.700 0.176 0.000 1.094 135 E HN 0.470 nan 8.360 nan 0.000 0.402 136 L N 4.051 125.247 121.223 -0.044 0.000 3.313 136 L HA 0.285 4.625 4.340 0.001 0.000 0.320 136 L C -0.297 176.624 176.870 0.085 0.000 1.304 136 L CA -0.750 54.058 54.840 -0.053 0.000 0.920 136 L CB 0.081 42.202 42.059 0.102 0.000 1.357 136 L HN 0.459 nan 8.230 nan 0.000 0.602 137 W N -0.044 121.313 121.300 0.094 0.000 2.303 137 W HA 0.404 5.063 4.660 -0.002 0.000 0.334 137 W C 0.234 176.783 176.519 0.050 0.000 1.197 137 W CA -0.515 56.890 57.345 0.100 0.000 1.262 137 W CB 0.447 29.954 29.460 0.078 0.000 1.153 137 W HN 0.266 nan 8.180 nan 0.000 0.596 138 E N 0.072 120.492 120.200 0.367 0.000 2.586 138 E HA -0.235 4.116 4.350 0.001 0.000 0.259 138 E C -0.281 176.300 176.600 -0.031 0.000 1.107 138 E CA 0.594 57.113 56.400 0.198 0.000 0.754 138 E CB -1.694 28.211 29.700 0.343 0.000 1.335 138 E HN 0.407 nan 8.360 nan 0.000 0.411 139 N N 0.877 119.490 118.700 -0.145 0.000 2.482 139 N HA 0.343 5.084 4.740 0.001 0.000 0.279 139 N C 0.032 175.198 175.510 -0.574 0.000 1.182 139 N CA -0.476 52.276 53.050 -0.497 0.000 0.969 139 N CB 1.059 38.958 38.487 -0.980 0.000 1.201 139 N HN 0.131 nan 8.380 nan 0.000 0.523 140 R N 0.429 120.561 120.500 -0.613 0.000 2.295 140 R HA 0.258 4.598 4.340 0.001 0.000 0.324 140 R C -0.547 175.437 176.300 -0.525 0.000 0.968 140 R CA -0.422 55.409 56.100 -0.448 0.000 0.837 140 R CB 0.425 30.562 30.300 -0.273 0.000 1.133 140 R HN 0.627 nan 8.270 nan 0.000 0.450 141 W N 4.693 125.736 121.300 -0.428 0.000 2.846 141 W HA 0.340 5.000 4.660 0.001 0.000 0.391 141 W C -0.149 176.272 176.519 -0.165 0.000 1.011 141 W CA -0.460 56.690 57.345 -0.325 0.000 1.832 141 W CB 0.423 29.504 29.460 -0.632 0.000 1.151 141 W HN 0.352 nan 8.180 nan 0.000 0.582 142 I N 2.075 122.600 120.570 -0.075 0.000 2.752 142 I HA -0.001 4.169 4.170 0.001 0.000 0.286 142 I C 1.619 177.521 176.117 -0.358 0.000 1.180 142 I CA 1.478 62.691 61.300 -0.146 0.000 1.404 142 I CB -0.159 37.717 38.000 -0.208 0.000 1.389 142 I HN 0.445 nan 8.210 nan 0.000 0.549 143 G N 4.594 113.326 108.800 -0.114 0.000 2.168 143 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 143 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 143 G C 0.422 175.364 174.900 0.069 0.000 0.997 143 G CA 0.099 45.162 45.100 -0.062 0.000 0.708 143 G HN 0.993 nan 8.290 nan 0.000 0.520 144 A N -0.294 122.636 122.820 0.183 0.000 2.425 144 A HA 0.596 4.917 4.320 0.001 0.000 0.249 144 A C 0.610 178.367 177.584 0.288 0.000 1.084 144 A CA 0.177 52.417 52.037 0.338 0.000 0.781 144 A CB 0.313 19.676 19.000 0.605 0.000 1.019 144 A HN 0.566 nan 8.150 nan 0.000 0.490 145 Q N 1.027 121.003 119.800 0.293 0.000 2.274 145 Q HA 0.414 4.754 4.340 0.001 0.000 0.256 145 Q C 0.324 176.495 176.000 0.284 0.000 0.927 145 Q CA -0.351 55.576 55.803 0.207 0.000 0.939 145 Q CB 1.475 30.314 28.738 0.167 0.000 1.201 145 Q HN 0.795 nan 8.270 nan 0.000 0.426 146 V N 0.019 120.039 119.914 0.176 0.000 3.337 146 V HA 0.202 4.322 4.120 0.001 0.000 0.307 146 V C 0.124 176.276 176.094 0.097 0.000 1.505 146 V CA -0.526 61.918 62.300 0.241 0.000 1.072 146 V CB 0.200 32.207 31.823 0.307 0.000 0.929 146 V HN 0.547 nan 8.190 nan 0.000 0.455 147 L N 3.704 124.962 121.223 0.058 0.000 2.640 147 L HA 0.527 4.868 4.340 0.001 0.000 0.280 147 L C 1.439 178.313 176.870 0.006 0.000 1.229 147 L CA 2.112 56.965 54.840 0.021 0.000 0.919 147 L CB -0.006 42.068 42.059 0.025 0.000 1.168 147 L HN 0.810 nan 8.230 nan 0.000 0.496 148 G N 2.815 111.600 108.800 -0.025 0.000 2.184 148 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 148 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 148 G C 0.517 175.357 174.900 -0.099 0.000 0.975 148 G CA 0.447 45.520 45.100 -0.045 0.000 0.642 148 G HN 1.276 nan 8.290 nan 0.000 0.536 149 A N -0.637 122.094 122.820 -0.148 0.000 2.313 149 A HA 0.778 5.099 4.320 0.001 0.000 0.261 149 A C 0.580 177.882 177.584 -0.470 0.000 1.090 149 A CA 1.132 52.976 52.037 -0.322 0.000 0.807 149 A CB 0.884 19.621 19.000 -0.438 0.000 1.055 149 A HN 1.422 nan 8.150 nan 0.000 0.492 150 T N -0.322 113.878 114.554 -0.590 0.000 2.848 150 T HA 0.590 4.941 4.350 0.001 0.000 0.285 150 T C -0.853 173.407 174.700 -0.734 0.000 0.995 150 T CA -0.327 61.447 62.100 -0.545 0.000 0.970 150 T CB 0.128 68.835 68.868 -0.269 0.000 0.976 150 T HN 0.373 nan 8.240 nan 0.000 0.441 151 F N 2.405 122.167 119.950 -0.314 0.000 2.654 151 F HA 0.399 4.926 4.527 0.000 0.000 0.303 151 F C 1.547 177.274 175.800 -0.122 0.000 1.099 151 F CA -0.622 57.238 58.000 -0.233 0.000 1.270 151 F CB 0.386 39.218 39.000 -0.279 0.000 1.024 151 F HN 0.506 nan 8.300 nan 0.000 0.548 152 S N 0.583 116.286 115.700 0.004 0.000 2.575 152 S HA 0.311 4.781 4.470 0.001 0.000 0.295 152 S C 1.404 176.056 174.600 0.087 0.000 1.267 152 S CA 1.183 59.426 58.200 0.071 0.000 1.074 152 S CB 0.019 63.252 63.200 0.055 0.000 0.829 152 S HN 0.933 nan 8.310 nan 0.000 0.497 153 G N 3.666 112.553 108.800 0.145 0.000 2.205 153 G HA2 -0.250 3.711 3.960 0.001 0.000 0.261 153 G HA3 -0.250 3.711 3.960 0.001 0.000 0.261 153 G C 0.322 175.279 174.900 0.095 0.000 0.980 153 G CA 0.307 45.476 45.100 0.115 0.000 0.632 153 G HN 0.919 nan 8.290 nan 0.000 0.533 154 S N 0.453 116.217 115.700 0.106 0.000 2.593 154 S HA 0.436 4.906 4.470 0.001 0.000 0.269 154 S C -0.028 174.649 174.600 0.128 0.000 1.334 154 S CA -0.045 58.216 58.200 0.101 0.000 1.015 154 S CB 1.404 64.668 63.200 0.107 0.000 0.912 154 S HN 0.387 nan 8.310 nan 0.000 0.541 155 D N 1.058 121.551 120.400 0.155 0.000 2.365 155 D HA 0.236 4.876 4.640 0.001 0.000 0.237 155 D C -0.274 176.184 176.300 0.262 0.000 1.190 155 D CA -0.298 53.827 54.000 0.209 0.000 0.867 155 D CB 0.508 41.476 40.800 0.280 0.000 1.050 155 D HN 0.173 nan 8.370 nan 0.000 0.491 156 L N 2.802 124.159 121.223 0.224 0.000 2.857 156 L HA 0.140 4.480 4.340 0.001 0.000 0.249 156 L C 0.847 177.927 176.870 0.350 0.000 1.172 156 L CA -0.076 54.931 54.840 0.279 0.000 0.980 156 L CB -0.329 41.820 42.059 0.150 0.000 1.299 156 L HN 0.330 nan 8.230 nan 0.000 0.535 157 S N -0.792 115.079 115.700 0.285 0.000 2.576 157 S HA 0.402 4.873 4.470 0.001 0.000 0.272 157 S C 1.442 176.199 174.600 0.261 0.000 1.352 157 S CA 0.130 58.465 58.200 0.226 0.000 1.021 157 S CB 0.741 64.013 63.200 0.120 0.000 0.887 157 S HN 0.590 nan 8.310 nan 0.000 0.542 158 G N 0.995 109.911 108.800 0.193 0.000 2.168 158 G HA2 -0.111 3.850 3.960 0.001 0.000 0.263 158 G HA3 -0.111 3.850 3.960 0.001 0.000 0.263 158 G C 0.504 175.486 174.900 0.137 0.000 0.977 158 G CA 0.107 45.303 45.100 0.159 0.000 0.659 158 G HN 1.428 nan 8.290 nan 0.000 0.533 159 G N -0.592 108.311 108.800 0.172 0.000 2.507 159 G HA2 0.552 4.513 3.960 0.001 0.000 0.271 159 G HA3 0.552 4.513 3.960 0.001 0.000 0.271 159 G C -0.274 174.441 174.900 -0.308 0.000 1.189 159 G CA -0.363 44.673 45.100 -0.107 0.000 0.859 159 G HN 0.416 nan 8.290 nan 0.000 0.542 160 E N 0.036 119.943 120.200 -0.488 0.000 2.129 160 E HA 0.330 4.681 4.350 0.001 0.000 0.268 160 E C -1.166 175.118 176.600 -0.528 0.000 0.900 160 E CA -0.288 55.915 56.400 -0.327 0.000 0.755 160 E CB 1.413 31.014 29.700 -0.167 0.000 1.117 160 E HN 0.388 nan 8.360 nan 0.000 0.410 161 F N 1.248 121.178 119.950 -0.034 0.000 2.881 161 F HA 0.114 4.642 4.527 0.001 0.000 0.343 161 F C 0.709 176.535 175.800 0.043 0.000 1.233 161 F CA -0.696 57.187 58.000 -0.195 0.000 1.262 161 F CB 0.527 39.301 39.000 -0.378 0.000 0.980 161 F HN 0.207 nan 8.300 nan 0.000 0.506 162 S N -1.401 114.405 115.700 0.177 0.000 2.614 162 S HA 0.270 4.741 4.470 0.001 0.000 0.265 162 S C 0.800 175.504 174.600 0.172 0.000 1.303 162 S CA -0.237 58.070 58.200 0.178 0.000 1.000 162 S CB 0.820 64.091 63.200 0.118 0.000 0.935 162 S HN 0.367 nan 8.310 nan 0.000 0.551 163 T N 0.753 115.404 114.554 0.161 0.000 3.720 163 T HA -0.210 4.141 4.350 0.001 0.000 0.381 163 T C -0.811 173.998 174.700 0.181 0.000 0.763 163 T CA 1.339 63.524 62.100 0.141 0.000 1.957 163 T CB -2.201 66.733 68.868 0.109 0.000 1.767 163 T HN 0.800 nan 8.240 nan 0.000 0.743 164 F N 1.228 121.164 119.950 -0.023 0.000 2.573 164 F HA 0.477 5.005 4.527 0.001 0.000 0.316 164 F C -0.843 174.820 175.800 -0.227 0.000 1.148 164 F CA -1.483 56.431 58.000 -0.145 0.000 0.940 164 F CB 1.758 40.616 39.000 -0.236 0.000 1.214 164 F HN -0.002 nan 8.300 nan 0.000 0.448 165 D N 5.155 125.165 120.400 -0.650 0.000 2.441 165 D HA 0.103 4.743 4.640 0.001 0.000 0.221 165 D C 0.335 176.390 176.300 -0.409 0.000 1.156 165 D CA -0.131 53.652 54.000 -0.362 0.000 0.896 165 D CB 0.280 40.963 40.800 -0.194 0.000 1.028 165 D HN 0.608 nan 8.370 nan 0.000 0.509 166 W N 2.532 123.732 121.300 -0.167 0.000 2.468 166 W HA -0.018 4.642 4.660 0.000 0.000 0.262 166 W C 1.924 178.473 176.519 0.050 0.000 1.241 166 W CA 0.038 57.289 57.345 -0.157 0.000 1.232 166 W CB 0.090 29.414 29.460 -0.227 0.000 1.124 166 W HN 0.342 nan 8.180 nan 0.000 0.597 167 R N -0.260 120.363 120.500 0.205 0.000 2.275 167 R HA 0.100 4.440 4.340 0.001 0.000 0.199 167 R C 2.137 178.516 176.300 0.131 0.000 0.989 167 R CA 0.825 57.022 56.100 0.162 0.000 1.016 167 R CB -0.317 30.038 30.300 0.093 0.000 0.918 167 R HN 0.064 nan 8.270 nan 0.000 0.473 168 A N 0.609 123.487 122.820 0.097 0.000 2.169 168 A HA 0.365 4.686 4.320 0.001 0.000 0.212 168 A C 0.811 178.411 177.584 0.027 0.000 1.153 168 A CA 0.839 52.896 52.037 0.033 0.000 0.756 168 A CB 0.202 19.180 19.000 -0.038 0.000 0.813 168 A HN 0.286 nan 8.150 nan 0.000 0.471 169 A N -0.793 122.065 122.820 0.064 0.000 2.583 169 A HA 0.588 4.908 4.320 0.001 0.000 0.289 169 A C -0.971 176.445 177.584 -0.280 0.000 1.151 169 A CA -0.677 51.260 52.037 -0.167 0.000 0.695 169 A CB 0.505 19.340 19.000 -0.275 0.000 1.290 169 A HN 0.067 nan 8.150 nan 0.000 0.419 170 N N 0.155 118.620 118.700 -0.391 0.000 2.408 170 N HA 0.429 5.170 4.740 0.001 0.000 0.257 170 N C -1.126 174.156 175.510 -0.380 0.000 1.064 170 N CA -0.050 52.849 53.050 -0.251 0.000 0.952 170 N CB 0.076 38.469 38.487 -0.156 0.000 1.093 170 N HN 0.445 nan 8.380 nan 0.000 0.490 171 F N 0.055 120.080 119.950 0.125 0.000 2.724 171 F HA 0.114 4.641 4.527 0.000 0.000 0.310 171 F C 1.202 177.032 175.800 0.051 0.000 1.107 171 F CA -0.510 57.568 58.000 0.131 0.000 1.218 171 F CB -0.079 39.029 39.000 0.179 0.000 1.042 171 F HN 0.258 nan 8.300 nan 0.000 0.540 172 T N -1.996 112.637 114.554 0.133 0.000 2.932 172 T HA -0.009 4.342 4.350 0.001 0.000 0.312 172 T C 0.610 175.335 174.700 0.043 0.000 1.071 172 T CA 0.221 62.312 62.100 -0.014 0.000 1.128 172 T CB 0.334 69.162 68.868 -0.068 0.000 0.984 172 T HN 0.512 nan 8.240 nan 0.000 0.549 173 H N -2.236 116.860 119.070 0.044 0.000 3.395 173 H HA -0.180 4.377 4.556 0.001 0.000 0.222 173 H C 0.417 175.774 175.328 0.047 0.000 1.099 173 H CA 0.570 56.638 56.048 0.034 0.000 1.182 173 H CB -2.327 27.450 29.762 0.025 0.000 1.188 173 H HN 0.760 nan 8.280 nan 0.000 0.317 174 C N 2.021 121.403 119.300 0.137 0.000 2.605 174 C HA 0.151 4.612 4.460 0.001 0.000 0.404 174 C C 1.367 176.400 174.990 0.071 0.000 1.284 174 C CA -0.556 58.538 59.018 0.127 0.000 2.199 174 C CB 0.904 28.750 27.740 0.177 0.000 2.647 174 C HN 0.337 nan 8.230 nan 0.000 0.604 175 D N 1.949 122.396 120.400 0.078 0.000 2.339 175 D HA 0.241 4.881 4.640 0.001 0.000 0.241 175 D C 0.254 176.585 176.300 0.052 0.000 1.183 175 D CA 0.060 54.092 54.000 0.054 0.000 0.859 175 D CB 0.462 41.301 40.800 0.065 0.000 1.067 175 D HN 0.515 nan 8.370 nan 0.000 0.484 176 L N 3.036 124.259 121.223 -0.001 0.000 2.808 176 L HA 0.106 4.447 4.340 0.001 0.000 0.246 176 L C 1.093 177.973 176.870 0.017 0.000 1.153 176 L CA -0.274 54.552 54.840 -0.023 0.000 0.956 176 L CB 0.075 42.017 42.059 -0.195 0.000 1.270 176 L HN 0.375 nan 8.230 nan 0.000 0.528 177 T N -2.786 111.783 114.554 0.026 0.000 2.855 177 T HA -0.005 4.345 4.350 0.001 0.000 0.314 177 T C 0.912 175.653 174.700 0.068 0.000 1.077 177 T CA -0.171 61.949 62.100 0.032 0.000 1.095 177 T CB 0.555 69.433 68.868 0.017 0.000 0.987 177 T HN 0.272 nan 8.240 nan 0.000 0.546 178 N N 0.177 118.918 118.700 0.068 0.000 2.727 178 N HA -0.183 4.557 4.740 0.001 0.000 0.249 178 N C -0.903 174.670 175.510 0.105 0.000 1.048 178 N CA 0.963 54.054 53.050 0.068 0.000 0.714 178 N CB -1.383 37.125 38.487 0.035 0.000 0.959 178 N HN 0.746 nan 8.380 nan 0.000 0.544 179 S N -0.298 115.492 115.700 0.149 0.000 2.634 179 S HA 0.322 4.792 4.470 0.001 0.000 0.296 179 S C -0.467 174.265 174.600 0.220 0.000 1.104 179 S CA -0.937 57.393 58.200 0.215 0.000 0.920 179 S CB 2.173 65.601 63.200 0.379 0.000 1.111 179 S HN 0.277 nan 8.310 nan 0.000 0.493 180 E N 1.567 121.903 120.200 0.227 0.000 1.996 180 E HA 0.194 4.545 4.350 0.001 0.000 0.280 180 E C 0.077 176.884 176.600 0.344 0.000 1.092 180 E CA -0.167 56.368 56.400 0.225 0.000 0.862 180 E CB 0.118 29.905 29.700 0.146 0.000 1.066 180 E HN 0.549 nan 8.360 nan 0.000 0.396 181 L N 4.123 125.491 121.223 0.243 0.000 2.313 181 L HA 0.079 4.420 4.340 0.001 0.000 0.214 181 L C 1.540 178.612 176.870 0.337 0.000 1.119 181 L CA 0.648 55.614 54.840 0.211 0.000 0.809 181 L CB -0.718 41.244 42.059 -0.161 0.000 0.933 181 L HN 0.929 nan 8.230 nan 0.000 0.449 182 G N 1.674 110.617 108.800 0.239 0.000 2.583 182 G HA2 -0.390 3.571 3.960 0.001 0.000 0.292 182 G HA3 -0.390 3.571 3.960 0.001 0.000 0.292 182 G C 0.041 175.043 174.900 0.170 0.000 1.203 182 G CA 0.350 45.587 45.100 0.227 0.000 0.987 182 G HN 0.527 nan 8.290 nan 0.000 0.554 183 D N 0.797 121.329 120.400 0.220 0.000 2.767 183 D HA 0.438 5.079 4.640 0.001 0.000 0.241 183 D C 0.130 176.509 176.300 0.131 0.000 1.187 183 D CA -0.534 53.549 54.000 0.138 0.000 0.999 183 D CB 0.502 41.374 40.800 0.121 0.000 1.042 183 D HN 0.512 nan 8.370 nan 0.000 0.510 184 L N 1.402 122.598 121.223 -0.046 0.000 2.265 184 L HA 0.401 4.742 4.340 0.001 0.000 0.288 184 L C -0.762 175.998 176.870 -0.185 0.000 1.058 184 L CA -0.219 54.461 54.840 -0.267 0.000 0.809 184 L CB 1.274 42.834 42.059 -0.833 0.000 1.179 184 L HN 0.060 nan 8.230 nan 0.000 0.429 185 D N 4.676 125.009 120.400 -0.112 0.000 2.392 185 D HA 0.171 4.812 4.640 0.001 0.000 0.228 185 D C 1.262 177.501 176.300 -0.102 0.000 1.074 185 D CA -0.391 53.556 54.000 -0.088 0.000 0.838 185 D CB 0.895 41.673 40.800 -0.036 0.000 1.067 185 D HN 0.626 nan 8.370 nan 0.000 0.511 186 I N 0.979 121.476 120.570 -0.122 0.000 3.083 186 I HA -0.053 4.118 4.170 0.001 0.000 0.273 186 I C 1.473 177.544 176.117 -0.076 0.000 1.297 186 I CA 0.328 61.558 61.300 -0.118 0.000 1.452 186 I CB 0.025 37.950 38.000 -0.126 0.000 1.078 186 I HN 0.079 nan 8.210 nan 0.000 0.484 187 R N 1.507 121.972 120.500 -0.058 0.000 2.161 187 R HA 0.125 4.465 4.340 0.001 0.000 0.213 187 R C 1.899 178.183 176.300 -0.027 0.000 1.055 187 R CA 0.994 57.070 56.100 -0.039 0.000 0.996 187 R CB -0.032 30.249 30.300 -0.032 0.000 0.901 187 R HN 0.549 nan 8.270 nan 0.000 0.456 188 G N -0.181 108.606 108.800 -0.023 0.000 3.596 188 G HA2 0.255 4.216 3.960 0.001 0.000 0.274 188 G HA3 0.255 4.216 3.960 0.001 0.000 0.274 188 G C -0.420 174.486 174.900 0.010 0.000 1.007 188 G CA -0.124 44.975 45.100 -0.003 0.000 0.825 188 G HN -0.058 nan 8.290 nan 0.000 0.508 189 V N 0.829 120.739 119.914 -0.007 0.000 2.588 189 V HA 0.315 4.435 4.120 0.001 0.000 0.304 189 V C -1.221 174.871 176.094 -0.004 0.000 1.042 189 V CA -1.088 61.221 62.300 0.016 0.000 0.877 189 V CB 2.162 33.984 31.823 -0.002 0.000 0.996 189 V HN 0.142 nan 8.190 nan 0.000 0.425 190 D N 4.273 124.690 120.400 0.029 0.000 2.338 190 D HA 0.263 4.903 4.640 0.001 0.000 0.255 190 D C 0.220 176.518 176.300 -0.003 0.000 1.237 190 D CA 0.228 54.232 54.000 0.006 0.000 0.883 190 D CB 0.905 41.716 40.800 0.018 0.000 1.087 190 D HN 0.484 nan 8.370 nan 0.000 0.485 191 L N 3.030 124.219 121.223 -0.057 0.000 3.110 191 L HA 0.174 4.515 4.340 0.001 0.000 0.266 191 L C 0.482 177.277 176.870 -0.125 0.000 1.257 191 L CA -0.482 54.304 54.840 -0.090 0.000 1.038 191 L CB 0.126 42.102 42.059 -0.139 0.000 1.395 191 L HN 0.316 nan 8.230 nan 0.000 0.566 192 Q N 1.317 121.034 119.800 -0.138 0.000 2.269 192 Q HA 0.175 4.516 4.340 0.001 0.000 0.300 192 Q C 1.317 177.095 176.000 -0.371 0.000 1.070 192 Q CA 1.530 57.214 55.803 -0.197 0.000 0.957 192 Q CB 0.533 29.168 28.738 -0.172 0.000 1.131 192 Q HN 0.444 nan 8.270 nan 0.000 0.377 193 G N 2.268 110.898 108.800 -0.283 0.000 2.179 193 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 193 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 193 G C -0.019 174.809 174.900 -0.120 0.000 0.977 193 G CA 0.061 45.003 45.100 -0.264 0.000 0.641 193 G HN 0.675 nan 8.290 nan 0.000 0.533 194 V N 1.093 120.933 119.914 -0.124 0.000 2.686 194 V HA 0.398 4.519 4.120 0.001 0.000 0.295 194 V C 0.880 176.938 176.094 -0.059 0.000 1.055 194 V CA 0.197 62.452 62.300 -0.076 0.000 1.050 194 V CB 1.694 33.452 31.823 -0.108 0.000 0.984 194 V HN 0.359 nan 8.190 nan 0.000 0.482 195 K N 4.863 125.241 120.400 -0.038 0.000 2.213 195 K HA 0.641 4.962 4.320 0.001 0.000 0.270 195 K C -1.287 175.280 176.600 -0.055 0.000 1.002 195 K CA -0.472 55.795 56.287 -0.034 0.000 0.868 195 K CB 0.819 33.315 32.500 -0.007 0.000 1.093 195 K HN 0.560 nan 8.250 nan 0.000 0.454 196 L N 2.578 123.764 121.223 -0.062 0.000 2.309 196 L HA 0.424 4.764 4.340 0.001 0.000 0.261 196 L C -0.446 176.403 176.870 -0.036 0.000 1.021 196 L CA -1.110 53.689 54.840 -0.069 0.000 0.823 196 L CB 2.082 44.076 42.059 -0.110 0.000 1.366 196 L HN 0.798 nan 8.230 nan 0.000 0.423 197 D N -1.254 119.138 120.400 -0.013 0.000 2.440 197 D HA 0.144 4.785 4.640 0.001 0.000 0.258 197 D C 0.614 176.922 176.300 0.013 0.000 1.092 197 D CA -0.723 53.284 54.000 0.012 0.000 1.016 197 D CB 0.456 41.281 40.800 0.041 0.000 1.141 197 D HN 0.528 nan 8.370 nan 0.000 0.552 198 N N -0.124 118.593 118.700 0.028 0.000 2.244 198 N HA -0.254 4.486 4.740 0.001 0.000 0.183 198 N C 1.725 177.255 175.510 0.035 0.000 1.016 198 N CA 0.921 53.981 53.050 0.016 0.000 0.866 198 N CB -0.682 37.817 38.487 0.019 0.000 0.980 198 N HN 0.617 nan 8.380 nan 0.000 0.430 199 Y N 1.586 121.866 120.300 -0.033 0.000 2.181 199 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 199 Y C 2.468 178.343 175.900 -0.042 0.000 1.146 199 Y CA 1.766 59.848 58.100 -0.031 0.000 1.164 199 Y CB -0.324 38.123 38.460 -0.023 0.000 0.982 199 Y HN 0.072 nan 8.280 nan 0.000 0.515 200 Q N 0.056 119.773 119.800 -0.139 0.000 2.079 200 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 200 Q C 2.562 178.413 176.000 -0.249 0.000 0.974 200 Q CA 1.366 57.016 55.803 -0.255 0.000 0.840 200 Q CB -0.381 28.297 28.738 -0.099 0.000 0.898 200 Q HN 0.628 nan 8.270 nan 0.000 0.430 201 A N 0.565 123.287 122.820 -0.164 0.000 1.908 201 A HA -0.242 4.079 4.320 0.001 0.000 0.218 201 A C 2.183 179.672 177.584 -0.158 0.000 1.181 201 A CA 1.890 53.841 52.037 -0.143 0.000 0.627 201 A CB -0.840 18.104 19.000 -0.095 0.000 0.818 201 A HN 0.349 nan 8.150 nan 0.000 0.445 202 S N -0.952 114.646 115.700 -0.170 0.000 2.368 202 S HA -0.125 4.346 4.470 0.001 0.000 0.224 202 S C 1.932 176.405 174.600 -0.211 0.000 1.029 202 S CA 1.431 59.535 58.200 -0.160 0.000 0.988 202 S CB -0.448 62.674 63.200 -0.129 0.000 0.838 202 S HN 0.385 nan 8.310 nan 0.000 0.462 203 L N 1.505 122.524 121.223 -0.340 0.000 2.012 203 L HA 0.041 4.381 4.340 0.001 0.000 0.210 203 L C 2.273 179.013 176.870 -0.217 0.000 1.073 203 L CA 1.713 56.352 54.840 -0.335 0.000 0.748 203 L CB -0.558 41.200 42.059 -0.502 0.000 0.891 203 L HN 0.396 nan 8.230 nan 0.000 0.431 204 L N -1.871 119.223 121.223 -0.214 0.000 2.141 204 L HA -0.205 4.135 4.340 0.001 0.000 0.209 204 L C 2.445 179.235 176.870 -0.134 0.000 1.094 204 L CA 1.206 55.940 54.840 -0.176 0.000 0.763 204 L CB -0.410 41.530 42.059 -0.197 0.000 0.908 204 L HN 0.314 nan 8.230 nan 0.000 0.437 205 M N -0.773 118.752 119.600 -0.125 0.000 2.254 205 M HA -0.154 4.327 4.480 0.001 0.000 0.265 205 M C 2.014 178.265 176.300 -0.080 0.000 1.066 205 M CA 1.448 56.691 55.300 -0.094 0.000 1.123 205 M CB -0.183 32.367 32.600 -0.084 0.000 1.388 205 M HN 0.158 nan 8.290 nan 0.000 0.425 206 E N -0.048 120.098 120.200 -0.089 0.000 2.153 206 E HA -0.229 4.122 4.350 0.001 0.000 0.194 206 E C 1.924 178.489 176.600 -0.059 0.000 0.988 206 E CA 0.857 57.215 56.400 -0.070 0.000 0.811 206 E CB -0.084 29.570 29.700 -0.076 0.000 0.746 206 E HN 0.254 nan 8.360 nan 0.000 0.466 207 R N 0.518 120.977 120.500 -0.068 0.000 2.152 207 R HA -0.116 4.225 4.340 0.001 0.000 0.232 207 R C 1.284 177.557 176.300 -0.046 0.000 1.117 207 R CA 0.897 56.964 56.100 -0.055 0.000 0.981 207 R CB -0.034 30.225 30.300 -0.067 0.000 0.870 207 R HN 0.061 nan 8.270 nan 0.000 0.451 208 L N -0.366 120.827 121.223 -0.050 0.000 2.591 208 L HA 0.353 4.694 4.340 0.001 0.000 0.228 208 L C 1.279 178.129 176.870 -0.034 0.000 1.133 208 L CA 1.140 55.956 54.840 -0.041 0.000 0.880 208 L CB 0.055 42.087 42.059 -0.045 0.000 1.033 208 L HN 0.480 nan 8.230 nan 0.000 0.450 209 G N -0.379 108.401 108.800 -0.033 0.000 2.159 209 G HA2 -0.273 3.687 3.960 0.001 0.000 0.256 209 G HA3 -0.273 3.687 3.960 0.001 0.000 0.256 209 G C 0.432 175.315 174.900 -0.028 0.000 0.977 209 G CA 0.082 45.166 45.100 -0.027 0.000 0.652 209 G HN 0.309 nan 8.290 nan 0.000 0.531 210 I N 1.303 121.852 120.570 -0.035 0.000 2.428 210 I HA 0.554 4.725 4.170 0.001 0.000 0.289 210 I C 0.817 176.913 176.117 -0.035 0.000 1.019 210 I CA -0.257 61.023 61.300 -0.034 0.000 1.351 210 I CB 1.696 39.672 38.000 -0.040 0.000 1.412 210 I HN 0.252 nan 8.210 nan 0.000 0.513 211 A N 6.793 129.596 122.820 -0.028 0.000 2.249 211 A HA 0.611 4.932 4.320 0.001 0.000 0.314 211 A C -0.452 177.116 177.584 -0.026 0.000 1.290 211 A CA -0.467 51.555 52.037 -0.026 0.000 0.893 211 A CB 0.566 19.555 19.000 -0.018 0.000 1.165 211 A HN 0.466 nan 8.150 nan 0.000 0.530 212 V N 4.711 124.607 119.914 -0.031 0.000 2.465 212 V HA 0.416 4.537 4.120 0.001 0.000 0.279 212 V C 0.245 176.328 176.094 -0.018 0.000 1.045 212 V CA 0.103 62.386 62.300 -0.028 0.000 0.938 212 V CB 0.756 32.557 31.823 -0.037 0.000 0.986 212 V HN 0.799 nan 8.190 nan 0.000 0.467 213 I N 0.000 120.562 120.570 -0.014 0.000 2.984 213 I HA 0.000 4.170 4.170 0.001 0.000 0.288 213 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 213 I CB 0.000 37.995 38.000 -0.007 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494