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 3kh3_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.051 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 T N 0.687 115.276 114.554 0.059 0.000 2.867 3 T HA 0.651 5.000 4.350 -0.001 0.000 0.282 3 T C -0.230 174.525 174.700 0.092 0.000 1.000 3 T CA -0.328 61.809 62.100 0.062 0.000 1.042 3 T CB 1.782 70.680 68.868 0.049 0.000 0.973 3 T HN 0.428 nan 8.240 nan 0.000 0.465 4 K N 0.680 121.132 120.400 0.088 0.000 2.435 4 K HA 0.813 5.133 4.320 -0.001 0.000 0.251 4 K C -0.940 175.713 176.600 0.089 0.000 0.954 4 K CA -0.967 55.392 56.287 0.122 0.000 0.820 4 K CB 2.621 35.196 32.500 0.124 0.000 1.292 4 K HN 0.735 nan 8.250 nan 0.000 0.436 5 A N 1.006 123.903 122.820 0.127 0.000 2.569 5 A HA 0.854 5.174 4.320 -0.001 0.000 0.290 5 A C -1.656 176.027 177.584 0.165 0.000 1.136 5 A CA -0.711 51.373 52.037 0.078 0.000 0.710 5 A CB 2.030 20.988 19.000 -0.070 0.000 1.303 5 A HN 0.391 nan 8.150 nan 0.000 0.413 6 V N -1.071 118.914 119.914 0.118 0.000 3.178 6 V HA 0.696 4.815 4.120 -0.001 0.000 0.302 6 V C -1.555 174.606 176.094 0.112 0.000 1.262 6 V CA -0.144 62.227 62.300 0.117 0.000 1.030 6 V CB 1.945 33.773 31.823 0.008 0.000 1.074 6 V HN 1.834 nan 8.190 nan 0.000 0.438 7 C N 4.612 123.979 119.300 0.113 0.000 2.642 7 C HA 0.717 5.176 4.460 -0.001 0.000 0.344 7 C C -0.969 174.044 174.990 0.039 0.000 1.110 7 C CA -0.364 58.707 59.018 0.088 0.000 1.298 7 C CB 0.786 28.631 27.740 0.174 0.000 1.827 7 C HN 0.801 nan 8.230 nan 0.000 0.467 8 V N 7.555 127.478 119.914 0.016 0.000 2.353 8 V HA 0.293 4.413 4.120 -0.001 0.000 0.264 8 V C 0.290 176.387 176.094 0.006 0.000 1.049 8 V CA -0.038 62.262 62.300 0.001 0.000 0.896 8 V CB 0.881 32.700 31.823 -0.008 0.000 1.025 8 V HN 0.758 nan 8.190 nan 0.000 0.475 9 L N 6.532 127.761 121.223 0.010 0.000 2.360 9 L HA 0.450 4.789 4.340 -0.001 0.000 0.276 9 L C 0.387 177.252 176.870 -0.009 0.000 1.121 9 L CA 0.419 55.265 54.840 0.011 0.000 0.845 9 L CB 0.344 42.420 42.059 0.029 0.000 1.143 9 L HN 0.566 nan 8.230 nan 0.000 0.452 10 K N 1.651 122.042 120.400 -0.014 0.000 2.533 10 K HA 0.822 5.142 4.320 -0.001 0.000 0.272 10 K C -0.584 175.999 176.600 -0.028 0.000 0.985 10 K CA -0.829 55.445 56.287 -0.021 0.000 0.876 10 K CB 2.695 35.183 32.500 -0.019 0.000 1.452 10 K HN 0.697 nan 8.250 nan 0.000 0.439 11 G N -0.178 108.604 108.800 -0.029 0.000 2.548 11 G HA2 0.111 4.070 3.960 -0.001 0.000 0.301 11 G HA3 0.111 4.070 3.960 -0.001 0.000 0.301 11 G C -0.474 174.410 174.900 -0.027 0.000 1.349 11 G CA -0.428 44.652 45.100 -0.032 0.000 0.792 11 G HN 0.501 nan 8.290 nan 0.000 0.481 12 D N -0.432 119.952 120.400 -0.027 0.000 2.178 12 D HA 0.026 4.666 4.640 -0.001 0.000 0.201 12 D C 1.578 177.867 176.300 -0.018 0.000 0.980 12 D CA 1.687 55.674 54.000 -0.020 0.000 0.842 12 D CB 0.099 40.888 40.800 -0.018 0.000 0.948 12 D HN 0.472 nan 8.370 nan 0.000 0.472 13 G N 0.140 108.928 108.800 -0.021 0.000 2.828 13 G HA2 0.296 4.255 3.960 -0.001 0.000 0.244 13 G HA3 0.296 4.255 3.960 -0.001 0.000 0.244 13 G C -1.772 173.115 174.900 -0.022 0.000 1.365 13 G CA -0.502 44.587 45.100 -0.018 0.000 1.041 13 G HN -0.095 nan 8.290 nan 0.000 0.560 14 P HA 0.027 nan 4.420 nan 0.000 0.226 14 P C 0.526 177.807 177.300 -0.032 0.000 1.153 14 P CA 0.193 63.279 63.100 -0.023 0.000 0.777 14 P CB 0.021 31.710 31.700 -0.018 0.000 0.794 15 V N 2.633 122.522 119.914 -0.042 0.000 2.529 15 V HA 0.061 4.180 4.120 -0.001 0.000 0.292 15 V C 0.639 176.704 176.094 -0.048 0.000 1.028 15 V CA 0.529 62.794 62.300 -0.059 0.000 1.074 15 V CB -0.534 31.241 31.823 -0.080 0.000 0.958 15 V HN 0.345 nan 8.190 nan 0.000 0.481 16 Q N 3.849 123.620 119.800 -0.048 0.000 2.575 16 Q HA 0.856 5.196 4.340 -0.001 0.000 0.290 16 Q C -0.517 175.459 176.000 -0.041 0.000 0.963 16 Q CA -0.745 55.035 55.803 -0.038 0.000 0.783 16 Q CB 2.554 31.274 28.738 -0.030 0.000 1.467 16 Q HN 0.864 nan 8.270 nan 0.000 0.402 17 G N 0.170 108.950 108.800 -0.033 0.000 2.349 17 G HA2 0.494 4.453 3.960 -0.001 0.000 0.294 17 G HA3 0.494 4.453 3.960 -0.001 0.000 0.294 17 G C -1.913 172.966 174.900 -0.036 0.000 1.380 17 G CA -0.831 44.245 45.100 -0.040 0.000 0.811 17 G HN 0.553 nan 8.290 nan 0.000 0.519 18 I N 0.760 121.298 120.570 -0.055 0.000 2.499 18 I HA 0.452 4.622 4.170 -0.001 0.000 0.288 18 I C -0.902 175.139 176.117 -0.128 0.000 1.048 18 I CA -0.858 60.398 61.300 -0.073 0.000 1.062 18 I CB 1.949 39.900 38.000 -0.082 0.000 1.238 18 I HN 0.194 nan 8.210 nan 0.000 0.426 19 I N 5.308 125.799 120.570 -0.133 0.000 2.498 19 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 19 I C -0.453 175.432 176.117 -0.387 0.000 1.032 19 I CA -0.656 60.492 61.300 -0.253 0.000 1.073 19 I CB 1.785 39.711 38.000 -0.124 0.000 1.251 19 I HN 0.559 nan 8.210 nan 0.000 0.426 20 N N 5.139 123.393 118.700 -0.744 0.000 2.466 20 N HA 0.674 5.413 4.740 -0.001 0.000 0.294 20 N C -1.273 173.744 175.510 -0.821 0.000 1.129 20 N CA -0.280 52.259 53.050 -0.852 0.000 0.931 20 N CB 1.490 38.946 38.487 -1.719 0.000 1.193 20 N HN 0.232 nan 8.380 nan 0.000 0.500 21 F N 0.053 119.860 119.950 -0.237 0.000 2.563 21 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 21 F C -0.033 175.852 175.800 0.142 0.000 1.076 21 F CA -0.704 57.303 58.000 0.012 0.000 0.921 21 F CB 2.026 41.034 39.000 0.013 0.000 1.209 21 F HN 0.345 nan 8.300 nan 0.000 0.462 22 E N 2.287 122.745 120.200 0.430 0.000 2.334 22 E HA 0.160 4.509 4.350 -0.001 0.000 0.280 22 E C -1.743 174.999 176.600 0.237 0.000 0.899 22 E CA -0.541 56.066 56.400 0.344 0.000 0.813 22 E CB 1.362 31.318 29.700 0.427 0.000 1.318 22 E HN 0.720 nan 8.360 nan 0.000 0.399 23 Q N 4.862 124.769 119.800 0.178 0.000 2.400 23 Q HA 0.266 4.605 4.340 -0.001 0.000 0.255 23 Q C 0.323 176.379 176.000 0.094 0.000 1.008 23 Q CA -0.390 55.489 55.803 0.127 0.000 0.841 23 Q CB 1.006 29.811 28.738 0.112 0.000 1.220 23 Q HN 0.513 nan 8.270 nan 0.000 0.474 24 K N 2.195 122.642 120.400 0.077 0.000 2.097 24 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 24 K C -0.255 176.372 176.600 0.044 0.000 1.050 24 K CA 1.095 57.415 56.287 0.055 0.000 0.938 24 K CB 0.364 32.888 32.500 0.040 0.000 0.718 24 K HN 0.599 nan 8.250 nan 0.000 0.442 25 E N -0.435 119.791 120.200 0.043 0.000 2.292 25 E HA 0.078 4.427 4.350 -0.001 0.000 0.272 25 E C 0.311 176.931 176.600 0.034 0.000 0.881 25 E CA -0.241 56.179 56.400 0.033 0.000 0.754 25 E CB 2.002 31.717 29.700 0.026 0.000 1.201 25 E HN 0.001 nan 8.360 nan 0.000 0.425 26 S N 2.369 118.085 115.700 0.026 0.000 2.392 26 S HA -0.277 4.192 4.470 -0.001 0.000 0.232 26 S C 1.337 175.947 174.600 0.016 0.000 1.041 26 S CA 1.891 60.103 58.200 0.021 0.000 1.026 26 S CB -0.381 62.827 63.200 0.013 0.000 0.845 26 S HN 0.707 nan 8.310 nan 0.000 0.465 27 N N 2.476 121.184 118.700 0.013 0.000 2.398 27 N HA 0.182 4.921 4.740 -0.001 0.000 0.188 27 N C 0.594 176.115 175.510 0.018 0.000 1.122 27 N CA 0.586 53.640 53.050 0.006 0.000 0.866 27 N CB -0.362 38.127 38.487 0.002 0.000 0.970 27 N HN 0.512 nan 8.380 nan 0.000 0.462 28 G N 0.898 109.716 108.800 0.031 0.000 2.705 28 G HA2 0.546 4.505 3.960 -0.001 0.000 0.299 28 G HA3 0.546 4.505 3.960 -0.001 0.000 0.299 28 G C -2.797 172.137 174.900 0.057 0.000 1.315 28 G CA -1.327 43.797 45.100 0.039 0.000 1.045 28 G HN 0.070 nan 8.290 nan 0.000 0.517 29 P HA 0.356 nan 4.420 nan 0.000 0.276 29 P C -0.779 176.583 177.300 0.102 0.000 1.244 29 P CA -0.382 62.766 63.100 0.080 0.000 0.801 29 P CB 1.714 33.454 31.700 0.067 0.000 1.006 30 V N 2.559 122.553 119.914 0.132 0.000 2.357 30 V HA 0.230 4.349 4.120 -0.001 0.000 0.284 30 V C 0.689 176.897 176.094 0.189 0.000 1.018 30 V CA -0.630 61.778 62.300 0.180 0.000 0.841 30 V CB 0.882 32.843 31.823 0.229 0.000 0.991 30 V HN 0.438 nan 8.190 nan 0.000 0.437 31 K N 3.481 123.999 120.400 0.197 0.000 2.322 31 K HA 0.531 4.850 4.320 -0.001 0.000 0.283 31 K C -0.843 175.925 176.600 0.280 0.000 1.042 31 K CA -0.294 56.117 56.287 0.207 0.000 0.958 31 K CB 1.545 34.138 32.500 0.155 0.000 0.984 31 K HN 0.454 nan 8.250 nan 0.000 0.473 32 V N 4.201 124.237 119.914 0.203 0.000 2.444 32 V HA 0.478 4.598 4.120 -0.001 0.000 0.294 32 V C -0.886 175.313 176.094 0.175 0.000 1.022 32 V CA -0.830 61.480 62.300 0.016 0.000 0.850 32 V CB 0.463 32.239 31.823 -0.078 0.000 0.992 32 V HN 0.935 nan 8.190 nan 0.000 0.426 33 W N 3.855 125.044 121.300 -0.184 0.000 3.118 33 W HA 0.938 5.597 4.660 -0.002 0.000 0.328 33 W C -0.180 176.270 176.519 -0.115 0.000 1.239 33 W CA -0.088 57.187 57.345 -0.115 0.000 1.176 33 W CB 1.512 30.930 29.460 -0.070 0.000 1.433 33 W HN 0.983 nan 8.180 nan 0.000 0.562 34 G N 0.426 109.172 108.800 -0.090 0.000 2.344 34 G HA2 0.420 4.380 3.960 -0.001 0.000 0.282 34 G HA3 0.420 4.380 3.960 -0.001 0.000 0.282 34 G C -1.736 173.124 174.900 -0.068 0.000 1.281 34 G CA -0.357 44.631 45.100 -0.186 0.000 0.877 34 G HN 0.992 nan 8.290 nan 0.000 0.494 35 S N -0.399 115.250 115.700 -0.085 0.000 2.733 35 S HA 0.687 5.157 4.470 -0.001 0.000 0.294 35 S C -0.523 174.030 174.600 -0.078 0.000 1.149 35 S CA -0.623 57.539 58.200 -0.064 0.000 1.034 35 S CB 0.277 63.459 63.200 -0.030 0.000 1.015 35 S HN 0.603 nan 8.310 nan 0.000 0.486 36 I N 4.822 125.334 120.570 -0.098 0.000 2.525 36 I HA 0.565 4.735 4.170 -0.001 0.000 0.301 36 I C -0.027 176.040 176.117 -0.083 0.000 0.992 36 I CA -0.788 60.455 61.300 -0.096 0.000 1.162 36 I CB 1.863 39.783 38.000 -0.134 0.000 1.332 36 I HN 0.601 nan 8.210 nan 0.000 0.458 37 K N 1.981 122.339 120.400 -0.071 0.000 2.439 37 K HA 0.783 5.103 4.320 -0.001 0.000 0.260 37 K C 0.280 176.843 176.600 -0.061 0.000 1.032 37 K CA -0.614 55.638 56.287 -0.058 0.000 0.882 37 K CB 1.777 34.253 32.500 -0.039 0.000 1.420 37 K HN 0.719 nan 8.250 nan 0.000 0.455 38 G N 0.150 108.922 108.800 -0.047 0.000 2.136 38 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.242 38 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.242 38 G C -0.404 174.464 174.900 -0.054 0.000 0.989 38 G CA 0.250 45.326 45.100 -0.041 0.000 0.682 38 G HN 0.338 nan 8.290 nan 0.000 0.522 39 L N 1.410 122.591 121.223 -0.069 0.000 2.334 39 L HA 0.540 4.880 4.340 -0.001 0.000 0.277 39 L C 1.533 178.428 176.870 0.042 0.000 1.075 39 L CA -0.118 54.659 54.840 -0.105 0.000 0.804 39 L CB 1.361 43.293 42.059 -0.211 0.000 1.174 39 L HN 0.357 nan 8.230 nan 0.000 0.438 40 T N 0.404 115.045 114.554 0.145 0.000 2.928 40 T HA 0.018 4.367 4.350 -0.001 0.000 0.305 40 T C 0.195 175.035 174.700 0.234 0.000 1.035 40 T CA -0.552 61.660 62.100 0.187 0.000 1.145 40 T CB 0.570 69.549 68.868 0.185 0.000 0.963 40 T HN 0.674 nan 8.240 nan 0.000 0.545 41 E N 2.383 122.645 120.200 0.105 0.000 2.452 41 E HA 0.399 4.749 4.350 -0.001 0.000 0.261 41 E C 0.808 177.424 176.600 0.026 0.000 0.987 41 E CA 0.781 57.221 56.400 0.067 0.000 0.926 41 E CB -0.477 29.242 29.700 0.031 0.000 0.934 41 E HN 1.157 nan 8.360 nan 0.000 0.452 42 G N 2.598 111.405 108.800 0.012 0.000 2.306 42 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.262 42 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.262 42 G C -1.118 173.720 174.900 -0.103 0.000 1.263 42 G CA -0.520 44.546 45.100 -0.057 0.000 1.088 42 G HN 0.547 nan 8.290 nan 0.000 0.489 43 L N 1.608 122.729 121.223 -0.169 0.000 2.371 43 L HA 0.611 4.951 4.340 -0.001 0.000 0.272 43 L C 0.368 177.034 176.870 -0.341 0.000 1.124 43 L CA -0.263 54.489 54.840 -0.146 0.000 0.816 43 L CB 1.021 43.036 42.059 -0.075 0.000 1.129 43 L HN 0.580 nan 8.230 nan 0.000 0.448 44 H N 1.288 120.369 119.070 0.018 0.000 2.771 44 H HA 0.314 4.870 4.556 -0.001 0.000 0.361 44 H C -0.085 175.281 175.328 0.063 0.000 1.108 44 H CA -0.723 55.356 56.048 0.051 0.000 1.201 44 H CB 1.912 31.693 29.762 0.032 0.000 1.681 44 H HN 0.731 nan 8.280 nan 0.000 0.534 45 G N 1.179 110.114 108.800 0.225 0.000 2.491 45 G HA2 0.229 4.188 3.960 -0.001 0.000 0.238 45 G HA3 0.229 4.188 3.960 -0.001 0.000 0.238 45 G C -1.024 173.874 174.900 -0.002 0.000 1.277 45 G CA 0.168 45.308 45.100 0.067 0.000 0.851 45 G HN 0.372 nan 8.290 nan 0.000 0.573 46 F N 2.154 121.656 119.950 -0.746 0.000 3.164 46 F HA 0.395 4.922 4.527 0.000 0.000 0.375 46 F C -0.818 174.657 175.800 -0.540 0.000 1.257 46 F CA -1.009 56.734 58.000 -0.428 0.000 1.171 46 F CB 0.709 39.614 39.000 -0.159 0.000 1.588 46 F HN 0.628 nan 8.300 nan 0.000 0.604 47 H N 2.613 121.608 119.070 -0.126 0.000 2.821 47 H HA 0.690 5.246 4.556 -0.000 0.000 0.373 47 H C -1.126 174.122 175.328 -0.133 0.000 1.165 47 H CA -1.360 54.560 56.048 -0.213 0.000 1.154 47 H CB 2.198 31.701 29.762 -0.431 0.000 1.765 47 H HN 0.168 nan 8.280 nan 0.000 0.549 48 V N 3.309 123.223 119.914 -0.000 0.000 2.406 48 V HA 0.093 4.213 4.120 -0.001 0.000 0.272 48 V C 0.245 176.376 176.094 0.062 0.000 1.043 48 V CA -0.271 62.051 62.300 0.037 0.000 0.915 48 V CB -0.014 31.822 31.823 0.022 0.000 0.988 48 V HN 0.749 nan 8.190 nan 0.000 0.466 49 H N 2.714 121.750 119.070 -0.056 0.000 2.499 49 H HA 0.228 4.784 4.556 -0.000 0.000 0.352 49 H C 0.864 176.102 175.328 -0.149 0.000 1.237 49 H CA -0.439 55.578 56.048 -0.052 0.000 1.343 49 H CB 2.102 31.855 29.762 -0.016 0.000 1.578 49 H HN 0.721 nan 8.280 nan 0.000 0.577 50 E N 1.328 121.452 120.200 -0.126 0.000 2.031 50 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 50 E C -0.406 175.898 176.600 -0.493 0.000 0.994 50 E CA 1.053 57.189 56.400 -0.439 0.000 0.800 50 E CB 0.211 29.401 29.700 -0.850 0.000 0.752 50 E HN 0.240 nan 8.360 nan 0.000 0.447 51 F N -0.434 119.518 119.950 0.003 0.000 2.421 51 F HA 0.386 4.913 4.527 -0.001 0.000 0.337 51 F C 1.080 176.851 175.800 -0.047 0.000 1.105 51 F CA -0.722 57.260 58.000 -0.030 0.000 1.049 51 F CB 1.612 40.611 39.000 -0.003 0.000 1.139 51 F HN -0.074 nan 8.300 nan 0.000 0.479 52 G N 1.319 110.198 108.800 0.130 0.000 3.452 52 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.258 52 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.258 52 G C -0.453 174.474 174.900 0.045 0.000 1.305 52 G CA -0.113 45.012 45.100 0.042 0.000 1.514 52 G HN 0.513 nan 8.290 nan 0.000 0.593 53 D N 0.030 120.478 120.400 0.080 0.000 2.303 53 D HA 0.186 4.826 4.640 -0.001 0.000 0.236 53 D C 0.156 176.468 176.300 0.019 0.000 1.068 53 D CA -0.568 53.450 54.000 0.031 0.000 0.830 53 D CB 1.225 42.032 40.800 0.012 0.000 1.109 53 D HN 0.032 nan 8.370 nan 0.000 0.496 54 N N 1.636 120.334 118.700 -0.003 0.000 2.200 54 N HA 0.064 4.803 4.740 -0.001 0.000 0.224 54 N C 1.162 176.663 175.510 -0.014 0.000 1.179 54 N CA -0.054 52.990 53.050 -0.010 0.000 0.877 54 N CB 0.630 39.108 38.487 -0.014 0.000 1.072 54 N HN 0.253 nan 8.380 nan 0.000 0.519 55 T N -0.017 114.527 114.554 -0.017 0.000 2.536 55 T HA -0.209 4.140 4.350 -0.001 0.000 0.263 55 T C 1.082 175.772 174.700 -0.017 0.000 1.115 55 T CA 1.807 63.895 62.100 -0.020 0.000 1.180 55 T CB -0.283 68.568 68.868 -0.029 0.000 0.864 55 T HN 0.340 nan 8.240 nan 0.000 0.419 56 A N 0.872 123.683 122.820 -0.014 0.000 3.282 56 A HA 0.625 4.945 4.320 -0.001 0.000 0.287 56 A C 1.101 178.678 177.584 -0.011 0.000 1.366 56 A CA 0.354 52.384 52.037 -0.011 0.000 1.069 56 A CB -1.024 17.971 19.000 -0.008 0.000 1.109 56 A HN 0.910 nan 8.150 nan 0.000 0.638 57 G N -0.800 107.991 108.800 -0.015 0.000 2.512 57 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.240 57 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.240 57 G C 1.016 175.899 174.900 -0.027 0.000 1.246 57 G CA -0.082 45.005 45.100 -0.021 0.000 0.919 57 G HN 0.761 nan 8.290 nan 0.000 0.577 58 c N 0.541 119.116 118.600 -0.043 0.000 2.446 58 c HA 0.128 4.697 4.570 -0.001 0.000 0.279 58 c C 3.191 177.248 174.090 -0.056 0.000 1.366 58 c CA 2.063 58.350 56.329 -0.070 0.000 1.763 58 c CB -1.525 40.921 42.510 -0.107 0.000 1.929 58 c HN 0.858 nan 8.230 nan 0.000 0.509 59 T N 1.126 115.665 114.554 -0.024 0.000 2.803 59 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 59 T C 1.843 176.569 174.700 0.044 0.000 1.052 59 T CA 1.878 63.984 62.100 0.010 0.000 1.136 59 T CB -0.323 68.555 68.868 0.016 0.000 0.864 59 T HN 0.610 nan 8.240 nan 0.000 0.467 60 S N 1.652 117.372 115.700 0.033 0.000 2.442 60 S HA 0.035 4.505 4.470 -0.001 0.000 0.236 60 S C 2.500 177.182 174.600 0.136 0.000 1.007 60 S CA 0.654 58.888 58.200 0.055 0.000 0.965 60 S CB -0.466 62.745 63.200 0.017 0.000 0.773 60 S HN 0.633 nan 8.310 nan 0.000 0.504 61 A N 1.298 124.187 122.820 0.114 0.000 2.131 61 A HA 0.363 4.682 4.320 -0.001 0.000 0.220 61 A C 1.545 179.312 177.584 0.306 0.000 1.158 61 A CA 1.132 53.269 52.037 0.167 0.000 0.665 61 A CB -1.207 17.786 19.000 -0.012 0.000 0.795 61 A HN 0.906 nan 8.150 nan 0.000 0.460 62 G N -1.150 107.843 108.800 0.321 0.000 2.593 62 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.237 62 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.237 62 G C -2.427 172.656 174.900 0.306 0.000 1.312 62 G CA -0.125 45.178 45.100 0.338 0.000 0.896 62 G HN 0.564 nan 8.290 nan 0.000 0.574 63 P HA 0.275 nan 4.420 nan 0.000 0.293 63 P C -0.117 177.127 177.300 -0.093 0.000 1.304 63 P CA -0.542 62.605 63.100 0.078 0.000 0.767 63 P CB 0.313 31.991 31.700 -0.037 0.000 1.247 64 H N -0.833 117.961 119.070 -0.460 0.000 3.001 64 H HA -0.033 4.523 4.556 -0.000 0.000 0.334 64 H C -0.017 175.120 175.328 -0.318 0.000 1.034 64 H CA -0.284 55.458 56.048 -0.509 0.000 1.420 64 H CB -0.030 29.502 29.762 -0.383 0.000 1.405 64 H HN 0.281 nan 8.280 nan 0.000 0.593 65 F N 4.087 123.883 119.950 -0.256 0.000 2.557 65 F HA -0.016 4.511 4.527 -0.001 0.000 0.384 65 F C 0.246 175.922 175.800 -0.207 0.000 1.057 65 F CA -0.473 57.391 58.000 -0.227 0.000 1.169 65 F CB -0.096 38.802 39.000 -0.169 0.000 1.070 65 F HN 0.463 nan 8.300 nan 0.000 0.554 66 N N 8.085 126.480 118.700 -0.509 0.000 2.673 66 N HA 0.293 5.033 4.740 -0.001 0.000 0.265 66 N C -2.189 173.065 175.510 -0.426 0.000 1.709 66 N CA -1.439 51.313 53.050 -0.497 0.000 0.792 66 N CB 0.584 38.778 38.487 -0.488 0.000 1.286 66 N HN 0.270 nan 8.380 nan 0.000 0.506 67 P HA 0.016 nan 4.420 nan 0.000 0.225 67 P C 0.841 178.028 177.300 -0.188 0.000 1.156 67 P CA 0.579 63.485 63.100 -0.324 0.000 0.787 67 P CB 0.610 32.097 31.700 -0.355 0.000 0.802 68 L N -0.509 120.589 121.223 -0.207 0.000 2.629 68 L HA 0.145 4.485 4.340 -0.001 0.000 0.230 68 L C 0.284 177.109 176.870 -0.074 0.000 1.151 68 L CA -0.027 54.749 54.840 -0.106 0.000 0.924 68 L CB -0.768 41.234 42.059 -0.095 0.000 1.137 68 L HN -0.113 nan 8.230 nan 0.000 0.457 69 S N 0.405 116.052 115.700 -0.088 0.000 3.682 69 S HA -0.174 4.295 4.470 -0.001 0.000 0.354 69 S C 0.504 175.095 174.600 -0.015 0.000 1.034 69 S CA 0.736 58.905 58.200 -0.051 0.000 1.084 69 S CB -1.267 61.911 63.200 -0.036 0.000 0.903 69 S HN 0.531 nan 8.310 nan 0.000 0.470 70 R N 0.495 121.005 120.500 0.017 0.000 2.843 70 R HA 0.527 4.866 4.340 -0.001 0.000 0.232 70 R C 0.199 176.564 176.300 0.108 0.000 1.305 70 R CA -1.016 55.106 56.100 0.037 0.000 1.096 70 R CB 0.587 30.887 30.300 -0.000 0.000 1.455 70 R HN 0.067 nan 8.270 nan 0.000 0.520 71 K N 1.046 121.447 120.400 0.002 0.000 2.098 71 K HA 0.144 4.464 4.320 -0.001 0.000 0.257 71 K C -0.041 176.330 176.600 -0.383 0.000 0.999 71 K CA -0.550 55.704 56.287 -0.056 0.000 0.924 71 K CB 0.724 33.187 32.500 -0.062 0.000 1.028 71 K HN 0.488 nan 8.250 nan 0.000 0.466 72 H N -0.655 118.044 119.070 -0.619 0.000 2.852 72 H HA 0.313 4.868 4.556 -0.001 0.000 0.362 72 H C 0.202 175.284 175.328 -0.410 0.000 1.122 72 H CA 1.441 56.972 56.048 -0.862 0.000 1.419 72 H CB 0.583 30.046 29.762 -0.499 0.000 1.401 72 H HN 0.744 nan 8.280 nan 0.000 0.609 73 G N 0.944 109.115 108.800 -1.048 0.000 2.488 73 G HA2 0.453 4.412 3.960 -0.001 0.000 0.301 73 G HA3 0.453 4.412 3.960 -0.001 0.000 0.301 73 G C -0.530 174.050 174.900 -0.534 0.000 1.339 73 G CA -0.466 44.275 45.100 -0.599 0.000 0.803 73 G HN 0.868 nan 8.290 nan 0.000 0.482 74 G N -0.535 108.120 108.800 -0.242 0.000 2.537 74 G HA2 0.548 4.507 3.960 -0.001 0.000 0.273 74 G HA3 0.548 4.507 3.960 -0.001 0.000 0.273 74 G C -0.825 174.024 174.900 -0.085 0.000 1.189 74 G CA -0.699 44.332 45.100 -0.115 0.000 0.881 74 G HN 0.374 nan 8.290 nan 0.000 0.535 75 P HA -0.078 nan 4.420 nan 0.000 0.217 75 P C 1.292 178.589 177.300 -0.007 0.000 1.150 75 P CA 1.206 64.305 63.100 -0.001 0.000 0.832 75 P CB 0.287 32.012 31.700 0.042 0.000 0.787 76 K N -0.609 119.787 120.400 -0.006 0.000 2.217 76 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 76 K C 0.468 177.055 176.600 -0.020 0.000 1.051 76 K CA 0.427 56.711 56.287 -0.006 0.000 0.952 76 K CB -0.479 32.020 32.500 -0.002 0.000 0.736 76 K HN 0.207 nan 8.250 nan 0.000 0.453 77 D N 1.559 121.935 120.400 -0.041 0.000 2.472 77 D HA -0.073 4.567 4.640 -0.001 0.000 0.237 77 D C 1.024 177.293 176.300 -0.052 0.000 1.141 77 D CA 0.383 54.350 54.000 -0.054 0.000 0.875 77 D CB 1.167 41.916 40.800 -0.086 0.000 1.192 77 D HN 0.202 nan 8.370 nan 0.000 0.450 78 E N 1.452 121.627 120.200 -0.043 0.000 2.046 78 E HA -0.197 4.153 4.350 -0.001 0.000 0.190 78 E C 0.206 176.774 176.600 -0.054 0.000 0.982 78 E CA 0.482 56.860 56.400 -0.036 0.000 0.800 78 E CB 0.177 29.862 29.700 -0.024 0.000 0.756 78 E HN 0.273 nan 8.360 nan 0.000 0.449 79 E N 1.403 121.565 120.200 -0.065 0.000 1.795 79 E HA 0.012 4.362 4.350 -0.001 0.000 0.261 79 E C -0.872 175.644 176.600 -0.140 0.000 1.238 79 E CA 0.021 56.370 56.400 -0.085 0.000 1.001 79 E CB -0.124 29.532 29.700 -0.074 0.000 1.065 79 E HN 0.249 nan 8.360 nan 0.000 0.418 80 R N 1.779 122.190 120.500 -0.148 0.000 2.817 80 R HA 0.478 4.818 4.340 -0.001 0.000 0.268 80 R C -0.741 175.464 176.300 -0.157 0.000 1.027 80 R CA -0.972 54.992 56.100 -0.226 0.000 0.928 80 R CB 0.750 30.946 30.300 -0.174 0.000 1.228 80 R HN 0.312 nan 8.270 nan 0.000 0.469 81 H N -0.265 118.737 119.070 -0.114 0.000 2.629 81 H HA 0.083 4.638 4.556 -0.001 0.000 0.357 81 H C 1.102 176.338 175.328 -0.153 0.000 1.121 81 H CA -0.684 55.294 56.048 -0.117 0.000 1.406 81 H CB 1.673 31.426 29.762 -0.014 0.000 1.456 81 H HN 0.272 nan 8.280 nan 0.000 0.579 82 V N 2.620 122.446 119.914 -0.147 0.000 2.380 82 V HA -0.230 3.889 4.120 -0.001 0.000 0.251 82 V C 2.236 178.301 176.094 -0.048 0.000 1.063 82 V CA 2.368 64.522 62.300 -0.243 0.000 1.055 82 V CB -0.648 30.815 31.823 -0.600 0.000 0.657 82 V HN 1.070 nan 8.190 nan 0.000 0.455 83 G N -0.965 107.854 108.800 0.032 0.000 2.985 83 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.209 83 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.209 83 G C 0.151 175.115 174.900 0.106 0.000 1.165 83 G CA -0.131 45.041 45.100 0.120 0.000 0.776 83 G HN 0.438 nan 8.290 nan 0.000 0.541 84 D N 0.899 121.382 120.400 0.138 0.000 2.416 84 D HA 0.162 4.802 4.640 -0.001 0.000 0.240 84 D C 1.168 177.557 176.300 0.147 0.000 1.250 84 D CA 0.016 54.136 54.000 0.200 0.000 0.967 84 D CB 1.137 41.964 40.800 0.046 0.000 1.059 84 D HN 0.112 nan 8.370 nan 0.000 0.512 85 L N 1.396 122.711 121.223 0.155 0.000 2.611 85 L HA 0.184 4.524 4.340 -0.001 0.000 0.229 85 L C 1.602 178.568 176.870 0.160 0.000 1.137 85 L CA -0.070 54.837 54.840 0.111 0.000 0.901 85 L CB -0.288 41.786 42.059 0.026 0.000 1.098 85 L HN 0.564 nan 8.230 nan 0.000 0.456 86 G N 0.736 109.645 108.800 0.181 0.000 2.514 86 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.265 86 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.265 86 G C -0.132 174.851 174.900 0.138 0.000 1.150 86 G CA -0.323 44.876 45.100 0.163 0.000 0.959 86 G HN 0.285 nan 8.290 nan 0.000 0.556 87 N N 0.037 118.810 118.700 0.122 0.000 2.362 87 N HA 0.661 5.401 4.740 -0.001 0.000 0.299 87 N C -0.176 175.360 175.510 0.043 0.000 1.170 87 N CA 0.330 53.434 53.050 0.090 0.000 0.825 87 N CB 2.076 40.601 38.487 0.063 0.000 1.299 87 N HN 1.342 nan 8.380 nan 0.000 0.502 88 V N -1.773 118.128 119.914 -0.022 0.000 2.735 88 V HA 0.664 4.784 4.120 -0.001 0.000 0.310 88 V C -0.066 176.010 176.094 -0.031 0.000 1.061 88 V CA -0.589 61.632 62.300 -0.131 0.000 0.913 88 V CB 1.571 33.146 31.823 -0.413 0.000 1.005 88 V HN 0.509 nan 8.190 nan 0.000 0.428 89 T N 3.816 118.348 114.554 -0.036 0.000 2.767 89 T HA 0.751 5.101 4.350 -0.001 0.000 0.284 89 T C 0.118 174.827 174.700 0.015 0.000 0.973 89 T CA 0.143 62.244 62.100 0.002 0.000 0.996 89 T CB 1.271 70.134 68.868 -0.008 0.000 0.927 89 T HN 1.341 nan 8.240 nan 0.000 0.456 90 A N 3.669 126.530 122.820 0.068 0.000 2.276 90 A HA 0.620 4.940 4.320 -0.001 0.000 0.316 90 A C 0.076 177.683 177.584 0.038 0.000 1.229 90 A CA -0.939 51.137 52.037 0.066 0.000 0.851 90 A CB 0.346 19.441 19.000 0.159 0.000 1.165 90 A HN 0.842 nan 8.150 nan 0.000 0.513 91 D N 2.533 122.943 120.400 0.017 0.000 2.348 91 D HA 0.210 4.850 4.640 -0.001 0.000 0.249 91 D C 0.843 177.151 176.300 0.013 0.000 1.110 91 D CA -0.640 53.366 54.000 0.011 0.000 0.967 91 D CB 0.697 41.498 40.800 0.003 0.000 1.139 91 D HN 0.314 nan 8.370 nan 0.000 0.466 92 K N 1.694 122.100 120.400 0.010 0.000 2.091 92 K HA -0.295 4.024 4.320 -0.001 0.000 0.225 92 K C 0.853 177.460 176.600 0.010 0.000 1.028 92 K CA 2.531 58.824 56.287 0.010 0.000 0.965 92 K CB -1.478 31.025 32.500 0.006 0.000 0.786 92 K HN 0.711 nan 8.250 nan 0.000 0.459 93 D N -0.555 119.849 120.400 0.006 0.000 2.323 93 D HA 0.260 4.899 4.640 -0.001 0.000 0.239 93 D C 0.965 177.266 176.300 0.001 0.000 1.129 93 D CA 0.671 54.673 54.000 0.003 0.000 0.865 93 D CB 0.100 40.900 40.800 0.000 0.000 0.913 93 D HN 0.539 nan 8.370 nan 0.000 0.517 94 G N -0.644 108.160 108.800 0.006 0.000 2.175 94 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 94 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 94 G C 0.266 175.159 174.900 -0.012 0.000 0.982 94 G CA 0.077 45.179 45.100 0.003 0.000 0.641 94 G HN 0.351 nan 8.290 nan 0.000 0.527 95 V N 0.853 120.760 119.914 -0.012 0.000 2.649 95 V HA 0.679 4.798 4.120 -0.001 0.000 0.292 95 V C 0.704 176.781 176.094 -0.028 0.000 1.055 95 V CA 0.274 62.560 62.300 -0.023 0.000 1.023 95 V CB 1.614 33.427 31.823 -0.016 0.000 0.992 95 V HN 1.338 nan 8.190 nan 0.000 0.480 96 A N 3.002 125.791 122.820 -0.052 0.000 2.363 96 A HA 0.500 4.820 4.320 -0.001 0.000 0.296 96 A C -0.510 177.027 177.584 -0.079 0.000 1.237 96 A CA -0.605 51.392 52.037 -0.067 0.000 0.773 96 A CB 0.378 19.316 19.000 -0.103 0.000 1.153 96 A HN 0.756 nan 8.150 nan 0.000 0.473 97 D N 2.857 123.226 120.400 -0.052 0.000 2.453 97 D HA 0.223 4.862 4.640 -0.001 0.000 0.223 97 D C 0.159 176.435 176.300 -0.041 0.000 1.183 97 D CA 0.387 54.367 54.000 -0.033 0.000 0.933 97 D CB 1.097 41.893 40.800 -0.007 0.000 1.038 97 D HN 0.250 nan 8.370 nan 0.000 0.513 98 V N 1.874 121.743 119.914 -0.074 0.000 2.572 98 V HA 0.118 4.238 4.120 -0.001 0.000 0.291 98 V C 0.893 177.000 176.094 0.022 0.000 1.039 98 V CA 0.265 62.508 62.300 -0.096 0.000 1.055 98 V CB 1.236 32.937 31.823 -0.203 0.000 0.969 98 V HN 0.445 nan 8.190 nan 0.000 0.482 99 S N 6.262 121.980 115.700 0.030 0.000 2.413 99 S HA 0.508 4.978 4.470 -0.001 0.000 0.170 99 S C -0.823 173.818 174.600 0.069 0.000 1.294 99 S CA -0.587 57.661 58.200 0.081 0.000 1.201 99 S CB -0.113 63.118 63.200 0.052 0.000 1.328 99 S HN 0.520 nan 8.310 nan 0.000 0.418 100 I N 2.314 122.944 120.570 0.100 0.000 2.676 100 I HA 0.556 4.726 4.170 -0.001 0.000 0.309 100 I C 0.107 176.288 176.117 0.107 0.000 0.990 100 I CA -0.755 60.608 61.300 0.105 0.000 1.168 100 I CB 1.977 40.069 38.000 0.153 0.000 1.343 100 I HN 0.536 nan 8.210 nan 0.000 0.482 101 E N 3.243 123.498 120.200 0.091 0.000 2.246 101 E HA 0.379 4.729 4.350 -0.001 0.000 0.266 101 E C -1.887 174.767 176.600 0.091 0.000 0.880 101 E CA -0.519 55.936 56.400 0.091 0.000 0.762 101 E CB 2.124 31.862 29.700 0.062 0.000 1.180 101 E HN 0.586 nan 8.360 nan 0.000 0.416 102 D N 1.409 121.874 120.400 0.109 0.000 2.732 102 D HA 0.366 5.006 4.640 -0.001 0.000 0.229 102 D C -0.449 175.913 176.300 0.104 0.000 1.152 102 D CA -0.442 53.620 54.000 0.104 0.000 0.854 102 D CB 2.080 42.952 40.800 0.120 0.000 1.590 102 D HN 0.233 nan 8.370 nan 0.000 0.468 103 S N 0.555 116.308 115.700 0.089 0.000 2.526 103 S HA 0.079 4.549 4.470 -0.001 0.000 0.220 103 S C 1.515 176.181 174.600 0.109 0.000 1.017 103 S CA -0.224 58.029 58.200 0.087 0.000 0.930 103 S CB 0.613 63.852 63.200 0.065 0.000 0.856 103 S HN 0.371 nan 8.310 nan 0.000 0.497 104 V N 3.092 123.071 119.914 0.109 0.000 2.379 104 V HA 0.119 4.239 4.120 -0.001 0.000 0.243 104 V C 1.222 177.428 176.094 0.187 0.000 1.035 104 V CA 0.705 63.083 62.300 0.130 0.000 1.035 104 V CB -0.558 31.289 31.823 0.040 0.000 0.673 104 V HN 0.569 nan 8.190 nan 0.000 0.457 105 I N -1.142 119.514 120.570 0.143 0.000 3.060 105 I HA 0.444 4.614 4.170 -0.001 0.000 0.285 105 I C 0.134 176.366 176.117 0.191 0.000 1.190 105 I CA 0.570 61.971 61.300 0.168 0.000 1.363 105 I CB 0.698 38.793 38.000 0.157 0.000 1.396 105 I HN 0.131 nan 8.210 nan 0.000 0.607 106 S N 2.532 118.340 115.700 0.180 0.000 2.565 106 S HA 0.501 4.971 4.470 -0.001 0.000 0.269 106 S C -0.152 174.489 174.600 0.068 0.000 1.153 106 S CA -0.868 57.410 58.200 0.131 0.000 0.835 106 S CB 1.497 64.775 63.200 0.130 0.000 1.122 106 S HN 0.698 nan 8.310 nan 0.000 0.462 107 L N 2.629 123.879 121.223 0.044 0.000 2.653 107 L HA 0.349 4.689 4.340 -0.001 0.000 0.232 107 L C 0.074 176.947 176.870 0.005 0.000 1.169 107 L CA -0.017 54.822 54.840 -0.003 0.000 0.951 107 L CB -0.148 41.917 42.059 0.010 0.000 1.181 107 L HN 0.655 nan 8.230 nan 0.000 0.460 108 S N -1.665 114.050 115.700 0.026 0.000 2.548 108 S HA 0.759 5.228 4.470 -0.001 0.000 0.278 108 S C -0.236 174.383 174.600 0.031 0.000 1.150 108 S CA -0.188 58.025 58.200 0.021 0.000 0.907 108 S CB 2.144 65.353 63.200 0.015 0.000 1.108 108 S HN 0.375 nan 8.310 nan 0.000 0.459 109 G N 2.599 111.416 108.800 0.029 0.000 2.508 109 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 109 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 109 G C 0.288 175.230 174.900 0.070 0.000 1.287 109 G CA 0.388 45.504 45.100 0.027 0.000 0.916 109 G HN 0.850 nan 8.290 nan 0.000 0.574 110 D N -0.373 120.063 120.400 0.060 0.000 2.133 110 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 110 D C 1.669 178.162 176.300 0.322 0.000 0.997 110 D CA 1.637 55.724 54.000 0.144 0.000 0.840 110 D CB -0.102 40.753 40.800 0.091 0.000 0.947 110 D HN 0.603 nan 8.370 nan 0.000 0.452 111 H N -0.830 118.307 119.070 0.113 0.000 2.533 111 H HA 0.089 4.645 4.556 -0.001 0.000 0.271 111 H C 0.671 176.144 175.328 0.241 0.000 1.000 111 H CA -0.894 55.263 56.048 0.181 0.000 1.149 111 H CB 0.188 30.007 29.762 0.095 0.000 1.375 111 H HN 0.061 nan 8.280 nan 0.000 0.582 112 C N 2.665 122.115 119.300 0.251 0.000 2.601 112 C HA -0.020 4.439 4.460 -0.001 0.000 0.405 112 C C 2.139 177.102 174.990 -0.045 0.000 1.441 112 C CA -0.241 58.827 59.018 0.085 0.000 1.555 112 C CB -1.688 26.070 27.740 0.029 0.000 2.450 112 C HN 0.633 nan 8.230 nan 0.000 0.614 113 I N 4.607 125.112 120.570 -0.109 0.000 3.419 113 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 113 I C 0.752 176.677 176.117 -0.319 0.000 1.268 113 I CA 0.130 61.256 61.300 -0.289 0.000 1.414 113 I CB -0.322 37.540 38.000 -0.230 0.000 1.074 113 I HN 0.475 nan 8.210 nan 0.000 0.457 114 I N 3.392 123.818 120.570 -0.240 0.000 2.683 114 I HA 0.148 4.318 4.170 -0.001 0.000 0.286 114 I C 1.486 177.497 176.117 -0.176 0.000 1.175 114 I CA 1.295 62.469 61.300 -0.210 0.000 1.429 114 I CB 0.491 38.405 38.000 -0.143 0.000 1.371 114 I HN 0.546 nan 8.210 nan 0.000 0.569 115 G N 4.950 113.657 108.800 -0.155 0.000 2.176 115 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.253 115 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.253 115 G C 0.320 175.146 174.900 -0.124 0.000 0.979 115 G CA -0.320 44.712 45.100 -0.113 0.000 0.641 115 G HN 0.602 nan 8.290 nan 0.000 0.530 116 R N -0.347 120.039 120.500 -0.190 0.000 2.856 116 R HA 0.663 5.003 4.340 -0.001 0.000 0.258 116 R C -0.491 175.728 176.300 -0.135 0.000 1.066 116 R CA -0.460 55.522 56.100 -0.196 0.000 1.045 116 R CB 0.879 30.950 30.300 -0.382 0.000 1.178 116 R HN 0.102 nan 8.270 nan 0.000 0.499 117 T N 1.954 116.460 114.554 -0.081 0.000 2.767 117 T HA 0.239 4.589 4.350 -0.001 0.000 0.288 117 T C -0.460 174.229 174.700 -0.018 0.000 0.963 117 T CA -0.496 61.580 62.100 -0.040 0.000 1.019 117 T CB 0.729 69.584 68.868 -0.022 0.000 0.923 117 T HN 0.139 nan 8.240 nan 0.000 0.468 118 L N 5.044 126.260 121.223 -0.012 0.000 2.375 118 L HA 0.689 5.028 4.340 -0.001 0.000 0.271 118 L C -0.904 175.972 176.870 0.009 0.000 1.107 118 L CA -0.078 54.765 54.840 0.004 0.000 0.806 118 L CB 1.029 43.125 42.059 0.063 0.000 1.146 118 L HN 0.432 nan 8.230 nan 0.000 0.447 119 V N 5.275 125.211 119.914 0.036 0.000 2.655 119 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 119 V C -0.703 175.539 176.094 0.246 0.000 1.082 119 V CA -0.683 61.655 62.300 0.062 0.000 0.899 119 V CB 1.887 33.659 31.823 -0.085 0.000 1.014 119 V HN 0.590 nan 8.190 nan 0.000 0.429 120 V N 5.167 125.210 119.914 0.215 0.000 2.617 120 V HA 0.613 4.733 4.120 -0.001 0.000 0.298 120 V C -0.377 175.812 176.094 0.157 0.000 1.048 120 V CA -0.102 62.369 62.300 0.285 0.000 0.964 120 V CB 1.621 33.535 31.823 0.152 0.000 1.004 120 V HN 0.889 nan 8.190 nan 0.000 0.466 121 H N 3.056 122.217 119.070 0.152 0.000 2.710 121 H HA 0.311 4.867 4.556 -0.001 0.000 0.361 121 H C 0.473 175.949 175.328 0.247 0.000 1.175 121 H CA -0.137 56.026 56.048 0.193 0.000 1.206 121 H CB 2.314 32.230 29.762 0.256 0.000 1.750 121 H HN 0.860 nan 8.280 nan 0.000 0.553 122 E N 1.739 122.116 120.200 0.295 0.000 2.001 122 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 122 E C -0.206 176.576 176.600 0.304 0.000 1.002 122 E CA 1.189 57.743 56.400 0.257 0.000 0.819 122 E CB 0.303 30.100 29.700 0.161 0.000 0.769 122 E HN 0.437 nan 8.360 nan 0.000 0.454 123 K N -0.257 120.278 120.400 0.225 0.000 2.419 123 K HA 0.525 4.845 4.320 -0.001 0.000 0.246 123 K C -0.495 176.156 176.600 0.086 0.000 1.037 123 K CA -0.452 55.895 56.287 0.101 0.000 0.982 123 K CB 1.117 33.670 32.500 0.087 0.000 1.283 123 K HN 0.135 nan 8.250 nan 0.000 0.500 124 A N 1.012 123.837 122.820 0.009 0.000 2.316 124 A HA 0.098 4.418 4.320 -0.001 0.000 0.284 124 A C -0.593 177.042 177.584 0.086 0.000 1.115 124 A CA -0.341 51.711 52.037 0.025 0.000 0.812 124 A CB 0.358 19.346 19.000 -0.020 0.000 1.064 124 A HN 0.671 nan 8.150 nan 0.000 0.489 125 D N 1.079 121.556 120.400 0.128 0.000 2.343 125 D HA 0.144 4.783 4.640 -0.001 0.000 0.255 125 D C 0.338 176.726 176.300 0.147 0.000 1.187 125 D CA -0.086 54.030 54.000 0.193 0.000 0.875 125 D CB 0.947 41.956 40.800 0.348 0.000 1.136 125 D HN 0.513 nan 8.370 nan 0.000 0.469 126 D N 3.960 124.436 120.400 0.126 0.000 2.336 126 D HA -0.073 4.567 4.640 -0.001 0.000 0.229 126 D C 1.105 177.459 176.300 0.091 0.000 1.061 126 D CA -0.120 53.932 54.000 0.085 0.000 0.875 126 D CB -0.577 40.257 40.800 0.057 0.000 0.904 126 D HN 0.562 nan 8.370 nan 0.000 0.525 127 L N -1.177 120.129 121.223 0.140 0.000 3.976 127 L HA -0.267 4.073 4.340 -0.001 0.000 0.418 127 L C 1.447 178.320 176.870 0.005 0.000 1.177 127 L CA 0.276 55.150 54.840 0.056 0.000 0.968 127 L CB -2.193 39.879 42.059 0.021 0.000 1.933 127 L HN 0.454 nan 8.230 nan 0.000 0.976 128 G N -0.669 108.190 108.800 0.098 0.000 2.179 128 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 128 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 128 G C 0.672 175.583 174.900 0.017 0.000 0.977 128 G CA 0.634 45.769 45.100 0.059 0.000 0.641 128 G HN 0.518 nan 8.290 nan 0.000 0.533 129 K N 0.747 121.157 120.400 0.016 0.000 2.520 129 K HA 0.324 4.644 4.320 -0.001 0.000 0.205 129 K C 2.127 178.733 176.600 0.010 0.000 1.035 129 K CA 0.344 56.635 56.287 0.006 0.000 1.188 129 K CB 0.376 32.878 32.500 0.003 0.000 0.894 129 K HN 0.311 nan 8.250 nan 0.000 0.497 130 G N 0.614 109.423 108.800 0.015 0.000 2.494 130 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.216 130 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.216 130 G C 1.127 176.030 174.900 0.005 0.000 1.140 130 G CA 0.657 45.764 45.100 0.012 0.000 0.801 130 G HN 0.431 nan 8.290 nan 0.000 0.536 131 G N 0.396 109.197 108.800 0.002 0.000 2.299 131 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.237 131 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.237 131 G C 0.608 175.507 174.900 -0.002 0.000 1.027 131 G CA 0.614 45.714 45.100 -0.001 0.000 0.619 131 G HN 1.034 nan 8.290 nan 0.000 0.513 132 N N 1.060 119.759 118.700 -0.002 0.000 2.379 132 N HA 0.466 5.206 4.740 -0.001 0.000 0.260 132 N C 1.068 176.573 175.510 -0.009 0.000 1.254 132 N CA 0.445 53.492 53.050 -0.004 0.000 0.958 132 N CB 0.709 39.194 38.487 -0.003 0.000 1.208 132 N HN 0.291 nan 8.380 nan 0.000 0.532 133 E N -0.060 120.134 120.200 -0.010 0.000 2.031 133 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 133 E C 1.366 177.952 176.600 -0.024 0.000 0.994 133 E CA 1.573 57.964 56.400 -0.014 0.000 0.800 133 E CB -0.279 29.414 29.700 -0.011 0.000 0.752 133 E HN 0.729 nan 8.360 nan 0.000 0.447 134 E N -0.149 120.035 120.200 -0.027 0.000 2.153 134 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 134 E C 1.929 178.486 176.600 -0.071 0.000 0.988 134 E CA 1.158 57.530 56.400 -0.046 0.000 0.811 134 E CB -0.533 29.147 29.700 -0.033 0.000 0.746 134 E HN 0.232 nan 8.360 nan 0.000 0.466 135 S N -1.321 114.353 115.700 -0.043 0.000 2.419 135 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 135 S C 1.757 176.348 174.600 -0.015 0.000 1.016 135 S CA 1.641 59.823 58.200 -0.030 0.000 0.974 135 S CB -0.397 62.805 63.200 0.003 0.000 0.786 135 S HN 0.338 nan 8.310 nan 0.000 0.492 136 T N 1.028 115.567 114.554 -0.024 0.000 3.118 136 T HA 0.141 4.491 4.350 -0.001 0.000 0.260 136 T C 1.452 176.139 174.700 -0.023 0.000 1.139 136 T CA 0.714 62.807 62.100 -0.012 0.000 1.085 136 T CB 0.048 68.906 68.868 -0.016 0.000 0.934 136 T HN 0.452 nan 8.240 nan 0.000 0.518 137 K N 0.147 120.483 120.400 -0.106 0.000 2.313 137 K HA 0.082 4.402 4.320 -0.001 0.000 0.215 137 K C 2.442 178.737 176.600 -0.509 0.000 1.109 137 K CA 0.871 57.062 56.287 -0.159 0.000 0.895 137 K CB 0.094 32.515 32.500 -0.131 0.000 1.234 137 K HN 0.211 nan 8.250 nan 0.000 0.463 138 T N -2.572 111.657 114.554 -0.541 0.000 3.014 138 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 138 T C 1.328 175.567 174.700 -0.768 0.000 1.060 138 T CA 0.649 62.335 62.100 -0.690 0.000 1.040 138 T CB 0.750 69.468 68.868 -0.250 0.000 0.971 138 T HN 0.408 nan 8.240 nan 0.000 0.497 139 G N 2.218 110.610 108.800 -0.680 0.000 2.159 139 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.256 139 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.256 139 G C 0.375 175.232 174.900 -0.071 0.000 0.977 139 G CA 0.119 45.032 45.100 -0.313 0.000 0.652 139 G HN 0.711 nan 8.290 nan 0.000 0.531 140 N N -1.700 116.952 118.700 -0.080 0.000 2.693 140 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 140 N C 1.450 176.989 175.510 0.049 0.000 1.119 140 N CA 0.940 53.988 53.050 -0.003 0.000 0.717 140 N CB -0.861 37.631 38.487 0.009 0.000 1.071 140 N HN 1.400 nan 8.380 nan 0.000 0.555 141 A N 0.098 122.958 122.820 0.067 0.000 2.238 141 A HA 0.496 4.816 4.320 -0.001 0.000 0.208 141 A C 1.570 179.326 177.584 0.285 0.000 1.177 141 A CA 1.286 53.414 52.037 0.151 0.000 0.804 141 A CB -0.205 18.867 19.000 0.120 0.000 0.823 141 A HN 0.910 nan 8.150 nan 0.000 0.482 142 G N -0.301 108.650 108.800 0.252 0.000 2.593 142 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.237 142 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.237 142 G C 0.403 175.480 174.900 0.294 0.000 1.312 142 G CA 0.256 45.495 45.100 0.233 0.000 0.896 142 G HN 1.725 nan 8.290 nan 0.000 0.574 143 S N -0.402 115.391 115.700 0.154 0.000 2.596 143 S HA 0.551 5.020 4.470 -0.001 0.000 0.260 143 S C 0.473 175.009 174.600 -0.107 0.000 1.336 143 S CA 0.489 58.718 58.200 0.049 0.000 0.993 143 S CB 0.874 64.091 63.200 0.029 0.000 0.923 143 S HN 0.830 nan 8.310 nan 0.000 0.567 144 R N 1.229 121.621 120.500 -0.180 0.000 2.215 144 R HA 0.377 4.716 4.340 -0.001 0.000 0.337 144 R C 0.570 176.773 176.300 -0.163 0.000 1.010 144 R CA -0.330 55.580 56.100 -0.317 0.000 0.871 144 R CB 0.531 30.662 30.300 -0.282 0.000 1.134 144 R HN 0.627 nan 8.270 nan 0.000 0.477 145 L N 1.372 122.512 121.223 -0.138 0.000 2.049 145 L HA 0.163 4.502 4.340 -0.001 0.000 0.203 145 L C 0.845 177.671 176.870 -0.073 0.000 1.074 145 L CA 0.849 55.642 54.840 -0.077 0.000 0.749 145 L CB 0.009 42.027 42.059 -0.068 0.000 0.907 145 L HN 0.587 nan 8.230 nan 0.000 0.439 146 A N -1.273 121.503 122.820 -0.074 0.000 2.549 146 A HA 0.601 4.921 4.320 -0.001 0.000 0.297 146 A C -1.062 176.498 177.584 -0.041 0.000 1.061 146 A CA -0.586 51.420 52.037 -0.052 0.000 0.690 146 A CB 1.388 20.363 19.000 -0.041 0.000 1.287 146 A HN 0.352 nan 8.150 nan 0.000 0.402 147 c N -0.689 117.889 118.600 -0.037 0.000 3.321 147 c HA 1.060 5.629 4.570 -0.001 0.000 0.329 147 c C 0.052 174.131 174.090 -0.018 0.000 1.394 147 c CA -0.067 56.242 56.329 -0.032 0.000 1.291 147 c CB 1.233 43.694 42.510 -0.082 0.000 1.606 147 c HN 2.418 nan 8.230 nan 0.000 0.463 148 G N -0.032 108.762 108.800 -0.010 0.000 2.667 148 G HA2 0.591 4.551 3.960 -0.001 0.000 0.294 148 G HA3 0.591 4.551 3.960 -0.001 0.000 0.294 148 G C -1.632 173.263 174.900 -0.009 0.000 1.467 148 G CA -0.455 44.641 45.100 -0.006 0.000 0.852 148 G HN 1.295 nan 8.290 nan 0.000 0.521 149 V N 1.839 121.743 119.914 -0.017 0.000 2.555 149 V HA 0.257 4.377 4.120 -0.001 0.000 0.286 149 V C 0.737 176.807 176.094 -0.041 0.000 1.044 149 V CA -0.223 62.057 62.300 -0.032 0.000 1.026 149 V CB 1.099 32.904 31.823 -0.030 0.000 0.981 149 V HN 0.547 nan 8.190 nan 0.000 0.480 150 I N 4.275 124.795 120.570 -0.082 0.000 2.471 150 I HA 0.446 4.615 4.170 -0.001 0.000 0.286 150 I C 0.946 176.992 176.117 -0.118 0.000 1.079 150 I CA 0.619 61.842 61.300 -0.127 0.000 1.398 150 I CB 0.816 38.640 38.000 -0.293 0.000 1.403 150 I HN 0.751 nan 8.210 nan 0.000 0.530 151 G N 6.499 115.251 108.800 -0.080 0.000 2.498 151 G HA2 0.659 4.619 3.960 -0.001 0.000 0.312 151 G HA3 0.659 4.619 3.960 -0.001 0.000 0.312 151 G C -0.595 174.275 174.900 -0.049 0.000 1.230 151 G CA -0.793 44.272 45.100 -0.058 0.000 0.968 151 G HN 0.464 nan 8.290 nan 0.000 0.481 152 I N 1.139 121.686 120.570 -0.039 0.000 2.556 152 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 152 I C 0.866 176.981 176.117 -0.003 0.000 1.114 152 I CA 0.020 61.307 61.300 -0.021 0.000 1.418 152 I CB 1.195 39.185 38.000 -0.017 0.000 1.394 152 I HN 0.505 nan 8.210 nan 0.000 0.552 153 A N 6.133 128.961 122.820 0.014 0.000 2.354 153 A HA 0.479 4.799 4.320 -0.001 0.000 0.321 153 A C -0.330 177.272 177.584 0.031 0.000 1.125 153 A CA -0.589 51.462 52.037 0.023 0.000 0.799 153 A CB 1.436 20.456 19.000 0.033 0.000 1.293 153 A HN 0.737 nan 8.150 nan 0.000 0.452 154 Q N 0.000 119.818 119.800 0.031 0.000 2.315 154 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 154 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 154 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481