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 1b4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 Q N 1.665 121.486 119.800 0.035 0.000 2.394 2 Q HA 0.909 5.251 4.340 0.003 0.000 0.273 2 Q C -0.576 175.463 176.000 0.066 0.000 1.089 2 Q CA -0.556 55.281 55.803 0.058 0.000 0.812 2 Q CB 2.980 31.745 28.738 0.045 0.000 1.353 2 Q HN 1.116 nan 8.270 nan 0.000 0.438 3 A N 1.065 123.959 122.820 0.124 0.000 2.566 3 A HA 0.899 5.221 4.320 0.003 0.000 0.292 3 A C -1.716 176.013 177.584 0.241 0.000 1.112 3 A CA -0.616 51.495 52.037 0.124 0.000 0.707 3 A CB 2.123 21.139 19.000 0.027 0.000 1.302 3 A HN 0.455 nan 8.150 nan 0.000 0.409 4 V N -0.731 119.303 119.914 0.201 0.000 3.120 4 V HA 0.859 4.980 4.120 0.003 0.000 0.303 4 V C -1.080 175.130 176.094 0.194 0.000 1.238 4 V CA 0.206 62.637 62.300 0.218 0.000 1.008 4 V CB 2.027 33.917 31.823 0.112 0.000 1.064 4 V HN 2.261 nan 8.190 nan 0.000 0.434 5 A N 4.531 127.480 122.820 0.215 0.000 2.374 5 A HA 0.828 5.149 4.320 0.003 0.000 0.305 5 A C -1.328 176.330 177.584 0.123 0.000 1.053 5 A CA -0.501 51.635 52.037 0.165 0.000 0.726 5 A CB 1.930 21.067 19.000 0.228 0.000 1.229 5 A HN 1.167 nan 8.150 nan 0.000 0.431 6 V N 4.001 123.965 119.914 0.083 0.000 2.333 6 V HA 0.272 4.393 4.120 0.003 0.000 0.274 6 V C -0.073 176.057 176.094 0.059 0.000 1.028 6 V CA -0.248 62.091 62.300 0.065 0.000 0.851 6 V CB 0.952 32.802 31.823 0.044 0.000 1.000 6 V HN 0.736 nan 8.190 nan 0.000 0.456 7 L N 6.104 127.367 121.223 0.066 0.000 2.315 7 L HA 0.476 4.818 4.340 0.003 0.000 0.283 7 L C 0.198 177.086 176.870 0.030 0.000 1.089 7 L CA 0.023 54.895 54.840 0.052 0.000 0.833 7 L CB 0.253 42.354 42.059 0.070 0.000 1.170 7 L HN 0.593 nan 8.230 nan 0.000 0.442 8 K N 2.086 122.496 120.400 0.017 0.000 2.385 8 K HA 0.882 5.204 4.320 0.003 0.000 0.248 8 K C -0.205 176.395 176.600 0.000 0.000 0.955 8 K CA -0.746 55.546 56.287 0.009 0.000 0.816 8 K CB 2.697 35.203 32.500 0.009 0.000 1.250 8 K HN 0.697 nan 8.250 nan 0.000 0.434 9 G N 0.029 108.829 108.800 -0.001 0.000 2.554 9 G HA2 0.165 4.127 3.960 0.003 0.000 0.306 9 G HA3 0.165 4.127 3.960 0.003 0.000 0.306 9 G C -1.271 173.628 174.900 -0.002 0.000 1.320 9 G CA -0.511 44.586 45.100 -0.006 0.000 0.800 9 G HN 0.518 nan 8.290 nan 0.000 0.481 10 D N 0.166 120.565 120.400 -0.003 0.000 2.462 10 D HA 0.332 4.974 4.640 0.003 0.000 0.221 10 D C 1.435 177.735 176.300 0.000 0.000 1.173 10 D CA 0.540 54.540 54.000 -0.000 0.000 0.831 10 D CB 1.233 42.033 40.800 0.000 0.000 1.001 10 D HN 0.458 nan 8.370 nan 0.000 0.499 11 A N -0.174 122.645 122.820 -0.001 0.000 2.430 11 A HA 0.526 4.847 4.320 0.003 0.000 0.243 11 A C 1.613 179.198 177.584 0.001 0.000 1.254 11 A CA 0.450 52.487 52.037 0.001 0.000 0.914 11 A CB 0.249 19.250 19.000 0.001 0.000 0.998 11 A HN 0.167 nan 8.150 nan 0.000 0.515 12 G N -1.321 107.480 108.800 0.000 0.000 2.176 12 G HA2 -0.195 3.767 3.960 0.003 0.000 0.253 12 G HA3 -0.195 3.767 3.960 0.003 0.000 0.253 12 G C 0.149 175.049 174.900 -0.000 0.000 0.979 12 G CA 0.185 45.286 45.100 0.001 0.000 0.641 12 G HN 0.824 nan 8.290 nan 0.000 0.530 13 V N 1.425 121.338 119.914 -0.001 0.000 2.481 13 V HA 0.825 4.947 4.120 0.003 0.000 0.286 13 V C 0.526 176.621 176.094 0.001 0.000 1.042 13 V CA 0.348 62.646 62.300 -0.003 0.000 0.928 13 V CB 1.523 33.341 31.823 -0.008 0.000 0.986 13 V HN 1.361 nan 8.190 nan 0.000 0.462 14 S N 2.506 118.209 115.700 0.005 0.000 2.587 14 S HA 0.958 5.429 4.470 0.003 0.000 0.269 14 S C -0.533 174.079 174.600 0.021 0.000 1.154 14 S CA -0.082 58.127 58.200 0.014 0.000 0.824 14 S CB 1.906 65.114 63.200 0.012 0.000 1.118 14 S HN 1.602 nan 8.310 nan 0.000 0.462 15 G N -0.420 108.401 108.800 0.035 0.000 2.340 15 G HA2 0.546 4.507 3.960 0.003 0.000 0.299 15 G HA3 0.546 4.507 3.960 0.003 0.000 0.299 15 G C -2.140 172.798 174.900 0.064 0.000 1.291 15 G CA -0.029 45.099 45.100 0.046 0.000 0.841 15 G HN 1.480 nan 8.290 nan 0.000 0.500 16 V N -0.429 119.530 119.914 0.076 0.000 2.760 16 V HA 0.713 4.834 4.120 0.003 0.000 0.309 16 V C -0.600 175.558 176.094 0.107 0.000 1.077 16 V CA -0.682 61.666 62.300 0.079 0.000 0.910 16 V CB 1.823 33.673 31.823 0.045 0.000 1.008 16 V HN 0.771 nan 8.190 nan 0.000 0.424 17 V N 4.489 124.472 119.914 0.114 0.000 2.483 17 V HA 0.517 4.638 4.120 0.003 0.000 0.297 17 V C -0.298 175.757 176.094 -0.066 0.000 1.027 17 V CA -0.885 61.455 62.300 0.067 0.000 0.855 17 V CB 1.867 33.787 31.823 0.161 0.000 0.995 17 V HN 0.855 nan 8.190 nan 0.000 0.424 18 K N 4.205 124.483 120.400 -0.204 0.000 2.203 18 K HA 0.778 5.100 4.320 0.003 0.000 0.251 18 K C -1.500 174.855 176.600 -0.409 0.000 0.944 18 K CA -0.453 55.742 56.287 -0.153 0.000 0.829 18 K CB 2.151 34.607 32.500 -0.074 0.000 1.125 18 K HN 0.426 nan 8.250 nan 0.000 0.430 19 F N 0.777 120.718 119.950 -0.015 0.000 2.563 19 F HA 0.375 4.904 4.527 0.003 0.000 0.316 19 F C -0.238 175.544 175.800 -0.030 0.000 1.076 19 F CA -0.803 57.176 58.000 -0.035 0.000 0.921 19 F CB 2.299 41.280 39.000 -0.032 0.000 1.209 19 F HN 0.479 nan 8.300 nan 0.000 0.462 20 E N 2.098 122.384 120.200 0.144 0.000 2.311 20 E HA 0.364 4.715 4.350 0.003 0.000 0.281 20 E C -1.823 174.815 176.600 0.063 0.000 0.905 20 E CA -0.548 55.898 56.400 0.077 0.000 0.778 20 E CB 1.776 31.492 29.700 0.026 0.000 1.240 20 E HN 0.623 nan 8.360 nan 0.000 0.410 21 Q N 3.749 123.582 119.800 0.054 0.000 2.268 21 Q HA 0.635 4.977 4.340 0.003 0.000 0.266 21 Q C -0.841 175.177 176.000 0.031 0.000 1.006 21 Q CA -0.062 55.767 55.803 0.043 0.000 0.824 21 Q CB 1.621 30.388 28.738 0.049 0.000 1.306 21 Q HN 0.669 nan 8.270 nan 0.000 0.424 22 A N 2.548 125.383 122.820 0.025 0.000 1.874 22 A HA 0.139 4.460 4.320 0.003 0.000 0.214 22 A C 0.429 178.025 177.584 0.019 0.000 1.189 22 A CA 1.540 53.589 52.037 0.020 0.000 0.615 22 A CB 0.055 19.065 19.000 0.017 0.000 0.830 22 A HN 0.725 nan 8.150 nan 0.000 0.443 23 S N -2.403 113.310 115.700 0.022 0.000 2.661 23 S HA 0.462 4.933 4.470 0.003 0.000 0.285 23 S C 0.315 174.931 174.600 0.026 0.000 1.138 23 S CA -0.256 57.957 58.200 0.021 0.000 0.855 23 S CB 1.553 64.765 63.200 0.019 0.000 1.136 23 S HN 0.265 nan 8.310 nan 0.000 0.484 24 E N 0.842 121.058 120.200 0.027 0.000 2.150 24 E HA -0.123 4.228 4.350 0.003 0.000 0.193 24 E C 1.679 178.301 176.600 0.037 0.000 0.985 24 E CA 1.467 57.888 56.400 0.033 0.000 0.814 24 E CB -0.093 29.627 29.700 0.033 0.000 0.752 24 E HN 0.748 nan 8.360 nan 0.000 0.466 25 S N -0.010 115.709 115.700 0.031 0.000 2.489 25 S HA 0.034 4.505 4.470 0.003 0.000 0.228 25 S C 0.860 175.479 174.600 0.033 0.000 0.995 25 S CA 0.017 58.236 58.200 0.031 0.000 0.934 25 S CB 0.093 63.307 63.200 0.023 0.000 0.771 25 S HN 0.075 nan 8.310 nan 0.000 0.522 26 E N 3.166 123.385 120.200 0.032 0.000 2.373 26 E HA 0.276 4.628 4.350 0.003 0.000 0.263 26 E C -2.405 174.220 176.600 0.042 0.000 1.073 26 E CA -1.996 54.424 56.400 0.033 0.000 0.894 26 E CB 0.448 30.165 29.700 0.028 0.000 1.008 26 E HN 0.310 nan 8.360 nan 0.000 0.420 27 P HA 0.076 nan 4.420 nan 0.000 0.274 27 P C -0.551 176.779 177.300 0.050 0.000 1.237 27 P CA -0.282 62.851 63.100 0.054 0.000 0.793 27 P CB 0.658 32.392 31.700 0.056 0.000 0.977 28 T N 1.381 115.972 114.554 0.061 0.000 2.837 28 T HA 0.290 4.642 4.350 0.003 0.000 0.285 28 T C 0.107 174.807 174.700 0.001 0.000 0.984 28 T CA 0.046 62.181 62.100 0.058 0.000 1.049 28 T CB 0.146 69.082 68.868 0.115 0.000 0.947 28 T HN 0.265 nan 8.240 nan 0.000 0.472 29 T N 3.354 117.889 114.554 -0.031 0.000 2.744 29 T HA 0.437 4.789 4.350 0.003 0.000 0.291 29 T C -0.083 174.477 174.700 -0.233 0.000 0.957 29 T CA -0.465 61.561 62.100 -0.123 0.000 1.002 29 T CB 0.554 69.375 68.868 -0.078 0.000 0.919 29 T HN 0.301 nan 8.240 nan 0.000 0.468 30 V N 3.839 123.461 119.914 -0.487 0.000 2.384 30 V HA 0.515 4.637 4.120 0.003 0.000 0.287 30 V C 0.033 175.852 176.094 -0.458 0.000 1.020 30 V CA -0.663 61.249 62.300 -0.647 0.000 0.850 30 V CB 1.658 32.895 31.823 -0.977 0.000 0.987 30 V HN 0.931 nan 8.190 nan 0.000 0.436 31 S N 4.327 119.846 115.700 -0.302 0.000 2.513 31 S HA 0.885 5.357 4.470 0.003 0.000 0.299 31 S C -1.163 173.375 174.600 -0.105 0.000 1.087 31 S CA -0.622 57.444 58.200 -0.223 0.000 1.012 31 S CB 1.600 64.683 63.200 -0.195 0.000 1.044 31 S HN 0.762 nan 8.310 nan 0.000 0.485 32 Y N -0.498 119.777 120.300 -0.041 0.000 2.571 32 Y HA 0.781 5.332 4.550 0.003 0.000 0.341 32 Y C -0.948 174.925 175.900 -0.045 0.000 1.076 32 Y CA -1.197 56.889 58.100 -0.023 0.000 1.029 32 Y CB 1.228 39.705 38.460 0.028 0.000 1.308 32 Y HN 0.640 nan 8.280 nan 0.000 0.461 33 E N 3.457 123.712 120.200 0.092 0.000 2.343 33 E HA 0.630 4.982 4.350 0.003 0.000 0.260 33 E C -2.133 174.509 176.600 0.070 0.000 0.908 33 E CA -0.422 55.999 56.400 0.036 0.000 0.814 33 E CB 0.999 30.688 29.700 -0.018 0.000 1.302 33 E HN 0.754 nan 8.360 nan 0.000 0.408 34 I N 3.199 123.811 120.570 0.069 0.000 2.498 34 I HA 0.783 4.955 4.170 0.003 0.000 0.290 34 I C -0.249 175.871 176.117 0.005 0.000 1.032 34 I CA -1.015 60.299 61.300 0.023 0.000 1.073 34 I CB 1.958 39.937 38.000 -0.035 0.000 1.251 34 I HN 0.590 nan 8.210 nan 0.000 0.426 35 A N 3.338 126.159 122.820 0.002 0.000 2.435 35 A HA 0.872 5.194 4.320 0.003 0.000 0.296 35 A C 0.574 178.156 177.584 -0.004 0.000 1.147 35 A CA -0.072 51.964 52.037 -0.002 0.000 0.775 35 A CB 1.449 20.449 19.000 0.001 0.000 1.340 35 A HN 1.251 nan 8.150 nan 0.000 0.427 36 G N 0.070 108.868 108.800 -0.005 0.000 2.157 36 G HA2 -0.200 3.761 3.960 0.003 0.000 0.239 36 G HA3 -0.200 3.761 3.960 0.003 0.000 0.239 36 G C 0.059 174.955 174.900 -0.006 0.000 0.982 36 G CA 0.214 45.311 45.100 -0.004 0.000 0.650 36 G HN 0.805 nan 8.290 nan 0.000 0.527 37 N N 0.458 119.152 118.700 -0.010 0.000 2.413 37 N HA 0.445 5.187 4.740 0.003 0.000 0.266 37 N C 0.417 175.923 175.510 -0.006 0.000 1.238 37 N CA 0.024 53.067 53.050 -0.011 0.000 0.972 37 N CB 0.608 39.082 38.487 -0.023 0.000 1.210 37 N HN 0.180 nan 8.380 nan 0.000 0.547 38 S N 1.860 117.558 115.700 -0.004 0.000 2.562 38 S HA 0.152 4.624 4.470 0.003 0.000 0.281 38 S C -2.074 172.523 174.600 -0.004 0.000 1.333 38 S CA -0.737 57.463 58.200 -0.001 0.000 1.052 38 S CB 0.451 63.652 63.200 0.003 0.000 0.884 38 S HN 0.432 nan 8.310 nan 0.000 0.506 39 P HA 0.132 nan 4.420 nan 0.000 0.275 39 P C -0.715 176.584 177.300 -0.002 0.000 1.228 39 P CA -0.310 62.788 63.100 -0.003 0.000 0.786 39 P CB 0.249 31.948 31.700 -0.001 0.000 0.927 40 N N -0.882 117.816 118.700 -0.003 0.000 2.688 40 N HA -0.160 4.582 4.740 0.003 0.000 0.258 40 N C -0.168 175.340 175.510 -0.002 0.000 1.016 40 N CA 1.439 54.488 53.050 -0.002 0.000 0.747 40 N CB -1.638 36.849 38.487 -0.001 0.000 0.895 40 N HN 0.717 nan 8.380 nan 0.000 0.543 41 A N -0.169 122.648 122.820 -0.005 0.000 2.552 41 A HA 0.753 5.075 4.320 0.003 0.000 0.288 41 A C -0.850 176.728 177.584 -0.011 0.000 1.193 41 A CA -0.715 51.319 52.037 -0.004 0.000 0.713 41 A CB 1.668 20.667 19.000 -0.002 0.000 1.305 41 A HN 0.140 nan 8.150 nan 0.000 0.424 42 E N 0.526 120.722 120.200 -0.008 0.000 2.199 42 E HA 0.589 4.940 4.350 0.003 0.000 0.269 42 E C -1.142 175.452 176.600 -0.010 0.000 0.899 42 E CA -0.895 55.496 56.400 -0.015 0.000 0.772 42 E CB 1.727 31.424 29.700 -0.006 0.000 1.155 42 E HN 0.388 nan 8.360 nan 0.000 0.408 43 R N 0.971 121.453 120.500 -0.030 0.000 2.532 43 R HA 0.348 4.689 4.340 0.003 0.000 0.297 43 R C -0.181 176.114 176.300 -0.010 0.000 0.984 43 R CA -0.900 55.193 56.100 -0.011 0.000 0.884 43 R CB 1.792 32.071 30.300 -0.035 0.000 1.182 43 R HN 0.714 nan 8.270 nan 0.000 0.442 44 G N 2.105 110.934 108.800 0.049 0.000 2.305 44 G HA2 0.172 4.134 3.960 0.003 0.000 0.243 44 G HA3 0.172 4.134 3.960 0.003 0.000 0.243 44 G C -0.908 173.948 174.900 -0.073 0.000 1.288 44 G CA 0.209 45.301 45.100 -0.013 0.000 0.901 44 G HN 0.353 nan 8.290 nan 0.000 0.516 45 F N 2.849 122.482 119.950 -0.527 0.000 2.499 45 F HA 0.533 5.061 4.527 0.003 0.000 0.333 45 F C -0.190 175.359 175.800 -0.419 0.000 1.138 45 F CA -1.303 56.470 58.000 -0.379 0.000 0.945 45 F CB 1.220 40.069 39.000 -0.252 0.000 1.181 45 F HN 0.634 nan 8.300 nan 0.000 0.435 46 H N 4.419 123.522 119.070 0.056 0.000 2.985 46 H HA 0.592 5.149 4.556 0.002 0.000 0.360 46 H C -0.982 174.346 175.328 0.001 0.000 1.221 46 H CA -1.084 54.933 56.048 -0.052 0.000 1.121 46 H CB 2.412 32.077 29.762 -0.161 0.000 1.854 46 H HN 0.368 nan 8.280 nan 0.000 0.551 47 I N 2.492 123.144 120.570 0.136 0.000 2.321 47 I HA 0.164 4.336 4.170 0.003 0.000 0.291 47 I C -0.022 176.206 176.117 0.186 0.000 0.998 47 I CA -0.240 61.135 61.300 0.124 0.000 1.227 47 I CB 0.490 38.528 38.000 0.063 0.000 1.368 47 I HN 0.460 nan 8.210 nan 0.000 0.466 48 H N 4.692 123.781 119.070 0.032 0.000 2.496 48 H HA 0.137 4.694 4.556 0.002 0.000 0.342 48 H C 0.591 175.846 175.328 -0.122 0.000 1.170 48 H CA -0.479 55.592 56.048 0.039 0.000 1.274 48 H CB 2.143 31.954 29.762 0.082 0.000 1.538 48 H HN 0.636 nan 8.280 nan 0.000 0.542 49 E N 1.771 121.880 120.200 -0.152 0.000 2.085 49 E HA -0.136 4.216 4.350 0.003 0.000 0.194 49 E C -0.461 175.785 176.600 -0.590 0.000 0.994 49 E CA 1.184 57.286 56.400 -0.496 0.000 0.801 49 E CB 0.248 29.447 29.700 -0.835 0.000 0.743 49 E HN 0.240 nan 8.360 nan 0.000 0.453 50 F N -0.957 118.995 119.950 0.004 0.000 2.450 50 F HA 0.431 4.959 4.527 0.003 0.000 0.332 50 F C 0.961 176.740 175.800 -0.034 0.000 1.093 50 F CA -0.874 57.109 58.000 -0.028 0.000 1.003 50 F CB 1.797 40.796 39.000 -0.002 0.000 1.151 50 F HN -0.160 nan 8.300 nan 0.000 0.474 51 G N 1.038 109.925 108.800 0.144 0.000 3.882 51 G HA2 0.068 4.030 3.960 0.003 0.000 0.283 51 G HA3 0.068 4.030 3.960 0.003 0.000 0.283 51 G C -0.704 174.232 174.900 0.059 0.000 1.283 51 G CA -0.176 44.956 45.100 0.053 0.000 1.402 51 G HN 0.492 nan 8.290 nan 0.000 0.618 52 D N 0.855 121.313 120.400 0.095 0.000 2.373 52 D HA 0.466 5.108 4.640 0.003 0.000 0.227 52 D C 0.650 176.971 176.300 0.035 0.000 1.091 52 D CA -0.578 53.449 54.000 0.046 0.000 0.840 52 D CB 1.658 42.473 40.800 0.025 0.000 1.060 52 D HN 0.077 nan 8.370 nan 0.000 0.502 53 A N 2.939 125.767 122.820 0.014 0.000 2.545 53 A HA 0.101 4.423 4.320 0.003 0.000 0.277 53 A C 1.627 179.212 177.584 0.002 0.000 1.301 53 A CA 0.168 52.210 52.037 0.008 0.000 0.935 53 A CB -0.293 18.710 19.000 0.004 0.000 1.093 53 A HN 0.587 nan 8.150 nan 0.000 0.519 54 T N -2.119 112.433 114.554 -0.002 0.000 2.867 54 T HA -0.087 4.264 4.350 0.003 0.000 0.268 54 T C 0.880 175.578 174.700 -0.003 0.000 1.057 54 T CA 1.437 63.533 62.100 -0.007 0.000 1.136 54 T CB -0.299 68.560 68.868 -0.015 0.000 0.874 54 T HN 0.336 nan 8.240 nan 0.000 0.466 55 N N 1.447 120.148 118.700 0.002 0.000 3.012 55 N HA 0.413 5.155 4.740 0.003 0.000 0.270 55 N C 0.889 176.403 175.510 0.007 0.000 1.469 55 N CA 0.476 53.529 53.050 0.005 0.000 0.928 55 N CB 0.062 38.553 38.487 0.008 0.000 1.219 55 N HN 0.582 nan 8.380 nan 0.000 0.492 56 G N 1.182 109.984 108.800 0.002 0.000 2.634 56 G HA2 -0.372 3.589 3.960 0.003 0.000 0.309 56 G HA3 -0.372 3.589 3.960 0.003 0.000 0.309 56 G C 0.929 175.825 174.900 -0.007 0.000 1.265 56 G CA 0.506 45.604 45.100 -0.002 0.000 0.998 56 G HN 0.539 nan 8.290 nan 0.000 0.551 57 c N 0.385 118.974 118.600 -0.018 0.000 2.696 57 c HA 0.353 4.925 4.570 0.003 0.000 0.264 57 c C 2.912 176.988 174.090 -0.022 0.000 1.288 57 c CA 0.577 56.880 56.329 -0.043 0.000 1.717 57 c CB -1.047 41.411 42.510 -0.087 0.000 1.893 57 c HN 0.524 nan 8.230 nan 0.000 0.577 58 V N 2.189 122.109 119.914 0.010 0.000 2.295 58 V HA -0.183 3.939 4.120 0.003 0.000 0.246 58 V C 2.433 178.573 176.094 0.076 0.000 1.049 58 V CA 2.606 64.932 62.300 0.043 0.000 1.024 58 V CB -1.042 30.804 31.823 0.039 0.000 0.648 58 V HN 0.692 nan 8.190 nan 0.000 0.447 59 S N 1.132 116.870 115.700 0.064 0.000 2.584 59 S HA -0.001 4.471 4.470 0.003 0.000 0.240 59 S C 1.846 176.552 174.600 0.176 0.000 0.975 59 S CA 0.899 59.153 58.200 0.090 0.000 0.949 59 S CB -0.489 62.734 63.200 0.039 0.000 0.761 59 S HN 0.594 nan 8.310 nan 0.000 0.536 60 A N 1.436 124.347 122.820 0.152 0.000 2.168 60 A HA 0.479 4.800 4.320 0.003 0.000 0.215 60 A C 1.617 179.382 177.584 0.302 0.000 1.152 60 A CA 0.714 52.866 52.037 0.192 0.000 0.716 60 A CB -1.281 17.745 19.000 0.043 0.000 0.794 60 A HN 1.378 nan 8.150 nan 0.000 0.465 61 G N -0.709 108.287 108.800 0.326 0.000 2.598 61 G HA2 -0.185 3.777 3.960 0.003 0.000 0.244 61 G HA3 -0.185 3.777 3.960 0.003 0.000 0.244 61 G C -2.447 172.612 174.900 0.265 0.000 1.302 61 G CA -0.143 45.140 45.100 0.305 0.000 0.903 61 G HN 0.530 nan 8.290 nan 0.000 0.575 62 P HA 0.300 nan 4.420 nan 0.000 0.282 62 P C -0.201 176.944 177.300 -0.258 0.000 1.287 62 P CA -0.465 62.567 63.100 -0.113 0.000 0.792 62 P CB 0.400 32.007 31.700 -0.156 0.000 1.163 63 H N -1.018 117.749 119.070 -0.505 0.000 2.897 63 H HA 0.036 4.593 4.556 0.002 0.000 0.347 63 H C 0.012 175.149 175.328 -0.319 0.000 1.068 63 H CA -0.610 55.143 56.048 -0.492 0.000 1.426 63 H CB 0.007 29.565 29.762 -0.341 0.000 1.410 63 H HN 0.278 nan 8.280 nan 0.000 0.597 64 F N 3.434 123.254 119.950 -0.215 0.000 2.538 64 F HA -0.019 4.510 4.527 0.002 0.000 0.382 64 F C 0.161 175.820 175.800 -0.234 0.000 1.069 64 F CA -0.480 57.378 58.000 -0.236 0.000 1.138 64 F CB -0.277 38.616 39.000 -0.177 0.000 1.068 64 F HN 0.478 nan 8.300 nan 0.000 0.556 65 N N 8.036 126.425 118.700 -0.517 0.000 2.711 65 N HA 0.322 5.064 4.740 0.003 0.000 0.263 65 N C -2.043 173.135 175.510 -0.553 0.000 1.667 65 N CA -1.529 51.214 53.050 -0.512 0.000 0.785 65 N CB 0.676 38.876 38.487 -0.480 0.000 1.231 65 N HN 0.242 nan 8.380 nan 0.000 0.503 66 P HA -0.033 nan 4.420 nan 0.000 0.222 66 P C 0.335 177.295 177.300 -0.566 0.000 1.147 66 P CA 0.842 63.468 63.100 -0.790 0.000 0.790 66 P CB 0.015 31.040 31.700 -1.124 0.000 0.780 67 F N 0.298 120.134 119.950 -0.189 0.000 2.732 67 F HA 0.273 4.801 4.527 0.002 0.000 0.303 67 F C 1.011 176.771 175.800 -0.065 0.000 1.110 67 F CA -0.764 57.174 58.000 -0.104 0.000 1.355 67 F CB -0.761 38.185 39.000 -0.089 0.000 1.081 67 F HN -0.171 nan 8.300 nan 0.000 0.565 68 K N 0.672 121.092 120.400 0.033 0.000 3.156 68 K HA -0.212 4.110 4.320 0.003 0.000 0.266 68 K C -0.078 176.571 176.600 0.083 0.000 0.966 68 K CA 0.438 56.745 56.287 0.033 0.000 0.719 68 K CB -1.152 31.363 32.500 0.024 0.000 1.333 68 K HN 0.212 nan 8.250 nan 0.000 0.468 69 K N 0.450 120.932 120.400 0.136 0.000 2.267 69 K HA 0.338 4.660 4.320 0.003 0.000 0.236 69 K C 0.955 177.652 176.600 0.162 0.000 1.030 69 K CA -0.341 56.020 56.287 0.122 0.000 0.930 69 K CB 0.951 33.515 32.500 0.107 0.000 1.182 69 K HN 0.278 nan 8.250 nan 0.000 0.474 70 T N -2.157 112.417 114.554 0.032 0.000 2.881 70 T HA 0.148 4.499 4.350 0.003 0.000 0.278 70 T C 0.257 174.720 174.700 -0.396 0.000 0.982 70 T CA -0.511 61.568 62.100 -0.035 0.000 0.989 70 T CB 0.673 69.525 68.868 -0.026 0.000 1.058 70 T HN 0.536 nan 8.240 nan 0.000 0.529 71 H N -0.596 118.097 119.070 -0.628 0.000 2.897 71 H HA 0.525 5.083 4.556 0.002 0.000 0.347 71 H C 0.507 175.633 175.328 -0.337 0.000 1.068 71 H CA 1.543 57.139 56.048 -0.754 0.000 1.426 71 H CB -0.110 29.433 29.762 -0.364 0.000 1.410 71 H HN 1.063 nan 8.280 nan 0.000 0.597 72 G N 1.432 109.685 108.800 -0.911 0.000 2.634 72 G HA2 0.569 4.531 3.960 0.003 0.000 0.309 72 G HA3 0.569 4.531 3.960 0.003 0.000 0.309 72 G C -1.423 173.200 174.900 -0.461 0.000 1.299 72 G CA -0.402 44.404 45.100 -0.490 0.000 0.798 72 G HN 0.869 nan 8.290 nan 0.000 0.490 73 A N -0.300 122.391 122.820 -0.217 0.000 2.279 73 A HA 0.752 5.073 4.320 0.003 0.000 0.303 73 A C -1.365 176.157 177.584 -0.104 0.000 1.108 73 A CA -1.164 50.796 52.037 -0.129 0.000 0.830 73 A CB 0.922 19.879 19.000 -0.072 0.000 1.106 73 A HN 0.295 nan 8.150 nan 0.000 0.493 74 P HA -0.144 nan 4.420 nan 0.000 0.218 74 P C 1.332 178.623 177.300 -0.014 0.000 1.148 74 P CA 2.236 65.319 63.100 -0.028 0.000 0.822 74 P CB 0.024 31.698 31.700 -0.044 0.000 0.784 75 T N -5.676 108.862 114.554 -0.028 0.000 3.100 75 T HA 0.054 4.406 4.350 0.003 0.000 0.253 75 T C 0.578 175.264 174.700 -0.024 0.000 1.118 75 T CA -0.052 62.038 62.100 -0.016 0.000 1.058 75 T CB -0.584 68.275 68.868 -0.016 0.000 0.953 75 T HN -0.063 nan 8.240 nan 0.000 0.515 76 D N 1.856 122.231 120.400 -0.043 0.000 2.362 76 D HA 0.160 4.801 4.640 0.003 0.000 0.242 76 D C 1.161 177.437 176.300 -0.040 0.000 1.132 76 D CA -0.378 53.593 54.000 -0.049 0.000 0.907 76 D CB 0.887 41.641 40.800 -0.078 0.000 1.195 76 D HN 0.059 nan 8.370 nan 0.000 0.429 77 E N 0.232 120.410 120.200 -0.037 0.000 2.158 77 E HA -0.019 4.332 4.350 0.003 0.000 0.191 77 E C -0.152 176.426 176.600 -0.038 0.000 0.982 77 E CA 0.603 56.984 56.400 -0.033 0.000 0.823 77 E CB 0.440 30.121 29.700 -0.032 0.000 0.766 77 E HN 0.147 nan 8.360 nan 0.000 0.468 78 V N 3.134 123.019 119.914 -0.049 0.000 2.328 78 V HA 0.334 4.456 4.120 0.003 0.000 0.278 78 V C -0.023 176.012 176.094 -0.098 0.000 1.021 78 V CA -0.356 61.912 62.300 -0.054 0.000 0.838 78 V CB 0.960 32.753 31.823 -0.050 0.000 0.999 78 V HN 0.200 nan 8.190 nan 0.000 0.447 79 R N 2.149 122.593 120.500 -0.094 0.000 2.712 79 R HA 0.542 4.884 4.340 0.003 0.000 0.272 79 R C -1.191 175.073 176.300 -0.061 0.000 1.032 79 R CA -1.056 54.936 56.100 -0.180 0.000 0.874 79 R CB 1.331 31.543 30.300 -0.147 0.000 1.256 79 R HN 0.608 nan 8.270 nan 0.000 0.468 80 H N -0.206 118.824 119.070 -0.066 0.000 2.615 80 H HA 0.127 4.685 4.556 0.003 0.000 0.363 80 H C 1.106 176.406 175.328 -0.047 0.000 1.148 80 H CA -0.667 55.354 56.048 -0.045 0.000 1.401 80 H CB 1.757 31.523 29.762 0.006 0.000 1.461 80 H HN 0.289 nan 8.280 nan 0.000 0.588 81 V N 2.396 122.329 119.914 0.031 0.000 2.332 81 V HA -0.231 3.891 4.120 0.003 0.000 0.248 81 V C 2.305 178.460 176.094 0.102 0.000 1.055 81 V CA 2.338 64.648 62.300 0.017 0.000 1.038 81 V CB -0.724 30.982 31.823 -0.195 0.000 0.651 81 V HN 1.072 nan 8.190 nan 0.000 0.450 82 G N -0.623 108.247 108.800 0.117 0.000 2.848 82 G HA2 -0.082 3.879 3.960 0.003 0.000 0.208 82 G HA3 -0.082 3.879 3.960 0.003 0.000 0.208 82 G C 0.159 175.103 174.900 0.074 0.000 1.152 82 G CA -0.058 45.118 45.100 0.128 0.000 0.789 82 G HN 0.455 nan 8.290 nan 0.000 0.531 83 D N 0.760 121.200 120.400 0.066 0.000 2.359 83 D HA 0.239 4.881 4.640 0.003 0.000 0.250 83 D C 1.155 177.518 176.300 0.106 0.000 1.264 83 D CA 0.168 54.200 54.000 0.053 0.000 0.911 83 D CB 1.017 41.745 40.800 -0.119 0.000 1.056 83 D HN 0.168 nan 8.370 nan 0.000 0.499 84 M N 0.879 120.585 119.600 0.177 0.000 2.356 84 M HA 0.210 4.692 4.480 0.003 0.000 0.262 84 M C 1.232 177.556 176.300 0.041 0.000 1.097 84 M CA -0.270 55.099 55.300 0.114 0.000 0.991 84 M CB 0.535 33.229 32.600 0.157 0.000 1.450 84 M HN 0.500 nan 8.290 nan 0.000 0.495 85 G N 2.057 110.926 108.800 0.115 0.000 2.527 85 G HA2 -0.233 3.729 3.960 0.003 0.000 0.268 85 G HA3 -0.233 3.729 3.960 0.003 0.000 0.268 85 G C -0.413 174.530 174.900 0.072 0.000 1.175 85 G CA -0.483 44.663 45.100 0.077 0.000 0.962 85 G HN 0.462 nan 8.290 nan 0.000 0.560 86 N N 0.242 118.941 118.700 -0.003 0.000 2.269 86 N HA 0.582 5.323 4.740 0.003 0.000 0.304 86 N C -0.066 175.379 175.510 -0.108 0.000 1.072 86 N CA 0.256 53.287 53.050 -0.032 0.000 0.802 86 N CB 2.218 40.698 38.487 -0.012 0.000 1.348 86 N HN 1.198 nan 8.380 nan 0.000 0.484 87 V N -0.926 118.880 119.914 -0.179 0.000 2.547 87 V HA 0.567 4.689 4.120 0.003 0.000 0.299 87 V C 0.054 176.082 176.094 -0.111 0.000 1.040 87 V CA -0.795 61.363 62.300 -0.238 0.000 0.913 87 V CB 1.372 32.845 31.823 -0.583 0.000 0.992 87 V HN 0.404 nan 8.190 nan 0.000 0.449 88 K N 2.808 123.187 120.400 -0.035 0.000 2.201 88 K HA 0.552 4.873 4.320 0.003 0.000 0.278 88 K C 0.180 176.778 176.600 -0.004 0.000 1.027 88 K CA -0.219 56.060 56.287 -0.014 0.000 0.909 88 K CB 1.553 34.055 32.500 0.004 0.000 1.062 88 K HN 1.013 nan 8.250 nan 0.000 0.465 89 T N -0.562 113.985 114.554 -0.013 0.000 2.867 89 T HA 0.229 4.581 4.350 0.003 0.000 0.282 89 T C 0.029 174.728 174.700 -0.003 0.000 1.000 89 T CA -1.099 60.996 62.100 -0.009 0.000 1.042 89 T CB 1.070 69.928 68.868 -0.017 0.000 0.973 89 T HN 0.577 nan 8.240 nan 0.000 0.465 90 D N 1.478 121.877 120.400 -0.001 0.000 2.425 90 D HA 0.082 4.724 4.640 0.003 0.000 0.274 90 D C 1.434 177.732 176.300 -0.002 0.000 1.242 90 D CA -0.613 53.386 54.000 -0.001 0.000 1.060 90 D CB 0.350 41.148 40.800 -0.002 0.000 1.112 90 D HN 0.607 nan 8.370 nan 0.000 0.561 91 E N -0.343 119.856 120.200 -0.002 0.000 2.409 91 E HA -0.194 4.158 4.350 0.003 0.000 0.198 91 E C 0.191 176.790 176.600 -0.002 0.000 1.024 91 E CA 0.842 57.241 56.400 -0.002 0.000 0.861 91 E CB -0.921 28.778 29.700 -0.002 0.000 0.788 91 E HN 0.591 nan 8.360 nan 0.000 0.521 92 N N 0.162 118.860 118.700 -0.003 0.000 2.230 92 N HA 0.220 4.962 4.740 0.003 0.000 0.202 92 N C 0.562 176.070 175.510 -0.003 0.000 1.119 92 N CA 0.287 53.335 53.050 -0.003 0.000 0.851 92 N CB 1.036 39.520 38.487 -0.003 0.000 0.990 92 N HN 0.313 nan 8.380 nan 0.000 0.497 93 G N 0.524 109.322 108.800 -0.004 0.000 2.147 93 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 93 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 93 G C -0.171 174.725 174.900 -0.007 0.000 1.005 93 G CA -0.037 45.059 45.100 -0.006 0.000 0.713 93 G HN 0.171 nan 8.290 nan 0.000 0.515 94 V N 0.532 120.444 119.914 -0.004 0.000 2.427 94 V HA 0.765 4.886 4.120 0.003 0.000 0.286 94 V C 0.630 176.728 176.094 0.007 0.000 1.034 94 V CA -0.105 62.195 62.300 -0.001 0.000 0.893 94 V CB 1.623 33.444 31.823 -0.002 0.000 0.982 94 V HN 1.116 nan 8.190 nan 0.000 0.452 95 A N 5.450 128.282 122.820 0.020 0.000 2.303 95 A HA 0.817 5.139 4.320 0.003 0.000 0.320 95 A C -0.372 177.301 177.584 0.148 0.000 1.192 95 A CA -0.606 51.474 52.037 0.072 0.000 0.821 95 A CB 0.805 19.804 19.000 -0.002 0.000 1.188 95 A HN 0.781 nan 8.150 nan 0.000 0.492 96 K N 2.266 122.723 120.400 0.095 0.000 2.535 96 K HA 0.632 4.953 4.320 0.003 0.000 0.251 96 K C -0.285 176.120 176.600 -0.326 0.000 0.942 96 K CA 0.092 56.290 56.287 -0.148 0.000 0.798 96 K CB 1.931 34.372 32.500 -0.098 0.000 1.267 96 K HN 1.407 nan 8.250 nan 0.000 0.434 97 G N 0.735 109.023 108.800 -0.853 0.000 2.325 97 G HA2 0.418 4.380 3.960 0.003 0.000 0.295 97 G HA3 0.418 4.380 3.960 0.003 0.000 0.295 97 G C -1.660 172.848 174.900 -0.654 0.000 1.274 97 G CA -0.171 44.592 45.100 -0.561 0.000 0.857 97 G HN 0.912 nan 8.290 nan 0.000 0.499 98 S N -1.489 114.137 115.700 -0.125 0.000 2.587 98 S HA 0.921 5.392 4.470 0.003 0.000 0.269 98 S C -1.169 173.616 174.600 0.308 0.000 1.154 98 S CA -0.228 57.978 58.200 0.010 0.000 0.824 98 S CB 1.891 65.020 63.200 -0.118 0.000 1.118 98 S HN 2.303 nan 8.310 nan 0.000 0.462 99 F N -1.825 118.169 119.950 0.074 0.000 2.770 99 F HA 0.867 5.396 4.527 0.004 0.000 0.313 99 F C -1.294 174.551 175.800 0.075 0.000 1.154 99 F CA -1.097 56.952 58.000 0.082 0.000 0.923 99 F CB 0.631 39.705 39.000 0.124 0.000 1.301 99 F HN 0.692 nan 8.300 nan 0.000 0.449 100 K N 0.453 120.958 120.400 0.174 0.000 2.156 100 K HA 0.618 4.939 4.320 0.003 0.000 0.250 100 K C -1.835 174.887 176.600 0.204 0.000 0.955 100 K CA -0.465 55.870 56.287 0.081 0.000 0.855 100 K CB 1.754 34.301 32.500 0.079 0.000 1.101 100 K HN 0.813 nan 8.250 nan 0.000 0.434 101 D N -0.496 119.991 120.400 0.146 0.000 2.947 101 D HA 0.281 4.923 4.640 0.003 0.000 0.224 101 D C -0.398 175.980 176.300 0.131 0.000 1.230 101 D CA -0.296 53.820 54.000 0.193 0.000 0.871 101 D CB 1.658 42.617 40.800 0.266 0.000 1.671 101 D HN 0.337 nan 8.370 nan 0.000 0.507 102 S N 1.842 117.611 115.700 0.116 0.000 2.524 102 S HA 0.127 4.598 4.470 0.003 0.000 0.216 102 S C 1.574 176.234 174.600 0.099 0.000 0.987 102 S CA -0.055 58.199 58.200 0.091 0.000 0.909 102 S CB 0.108 63.349 63.200 0.068 0.000 0.781 102 S HN 0.519 nan 8.310 nan 0.000 0.521 103 L N 0.746 122.039 121.223 0.118 0.000 2.202 103 L HA 0.279 4.621 4.340 0.003 0.000 0.205 103 L C 0.377 177.335 176.870 0.147 0.000 1.083 103 L CA 0.551 55.472 54.840 0.136 0.000 0.790 103 L CB -0.064 42.077 42.059 0.137 0.000 0.942 103 L HN 0.213 nan 8.230 nan 0.000 0.452 104 I N 1.182 121.843 120.570 0.152 0.000 2.533 104 I HA 0.004 4.176 4.170 0.003 0.000 0.284 104 I C -0.095 176.094 176.117 0.119 0.000 1.109 104 I CA 0.623 62.015 61.300 0.153 0.000 1.412 104 I CB 0.381 38.493 38.000 0.187 0.000 1.396 104 I HN 0.099 nan 8.210 nan 0.000 0.543 105 K N 6.281 126.736 120.400 0.092 0.000 2.469 105 K HA 0.466 4.788 4.320 0.003 0.000 0.254 105 K C -0.080 176.522 176.600 0.004 0.000 0.939 105 K CA -0.773 55.550 56.287 0.061 0.000 0.812 105 K CB 2.551 35.097 32.500 0.076 0.000 1.301 105 K HN 0.484 nan 8.250 nan 0.000 0.433 106 L N 1.815 123.035 121.223 -0.005 0.000 2.616 106 L HA 0.343 4.685 4.340 0.003 0.000 0.229 106 L C 0.106 176.962 176.870 -0.024 0.000 1.110 106 L CA 0.296 55.109 54.840 -0.045 0.000 0.884 106 L CB 0.182 42.223 42.059 -0.029 0.000 1.115 106 L HN 0.438 nan 8.230 nan 0.000 0.481 107 I N -0.647 119.925 120.570 0.003 0.000 2.608 107 I HA 0.675 4.846 4.170 0.003 0.000 0.295 107 I C 0.452 176.583 176.117 0.024 0.000 1.049 107 I CA -0.637 60.669 61.300 0.010 0.000 1.063 107 I CB 1.944 39.954 38.000 0.017 0.000 1.248 107 I HN 0.066 nan 8.210 nan 0.000 0.424 108 G N 5.585 114.399 108.800 0.022 0.000 2.631 108 G HA2 -0.118 3.844 3.960 0.003 0.000 0.504 108 G HA3 -0.118 3.844 3.960 0.003 0.000 0.504 108 G C -2.136 172.787 174.900 0.039 0.000 1.306 108 G CA -0.361 44.760 45.100 0.034 0.000 0.897 108 G HN 0.504 nan 8.290 nan 0.000 0.520 109 P HA -0.080 nan 4.420 nan 0.000 0.221 109 P C 1.415 178.761 177.300 0.077 0.000 1.145 109 P CA 2.461 65.595 63.100 0.056 0.000 0.795 109 P CB -0.198 31.539 31.700 0.061 0.000 0.775 110 T N -4.327 110.285 114.554 0.098 0.000 3.186 110 T HA 0.180 4.532 4.350 0.003 0.000 0.257 110 T C 0.679 175.491 174.700 0.188 0.000 1.029 110 T CA -0.438 61.765 62.100 0.172 0.000 0.916 110 T CB -0.746 68.182 68.868 0.099 0.000 1.041 110 T HN -0.037 nan 8.240 nan 0.000 0.562 111 S N 1.353 117.088 115.700 0.059 0.000 2.552 111 S HA 0.126 4.598 4.470 0.003 0.000 0.289 111 S C 1.415 175.920 174.600 -0.159 0.000 1.304 111 S CA -0.111 58.069 58.200 -0.032 0.000 1.063 111 S CB 0.512 63.681 63.200 -0.052 0.000 0.848 111 S HN 0.631 nan 8.310 nan 0.000 0.499 112 V N 3.819 123.596 119.914 -0.228 0.000 3.649 112 V HA 0.332 4.454 4.120 0.003 0.000 0.275 112 V C 0.515 176.385 176.094 -0.372 0.000 1.281 112 V CA -0.209 61.849 62.300 -0.404 0.000 1.143 112 V CB -0.411 31.181 31.823 -0.385 0.000 0.892 112 V HN 0.550 nan 8.190 nan 0.000 0.441 113 V N 2.798 122.548 119.914 -0.274 0.000 2.599 113 V HA 0.515 4.637 4.120 0.003 0.000 0.300 113 V C 1.679 177.665 176.094 -0.181 0.000 1.034 113 V CA 1.441 63.612 62.300 -0.215 0.000 1.115 113 V CB -0.155 31.585 31.823 -0.139 0.000 0.934 113 V HN 0.913 nan 8.190 nan 0.000 0.485 114 G N 4.317 113.027 108.800 -0.150 0.000 2.175 114 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 114 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 114 G C 0.384 175.214 174.900 -0.117 0.000 0.982 114 G CA 0.290 45.326 45.100 -0.107 0.000 0.641 114 G HN 0.619 nan 8.290 nan 0.000 0.527 115 R N -0.204 120.181 120.500 -0.191 0.000 2.740 115 R HA 0.788 5.129 4.340 0.003 0.000 0.223 115 R C -0.178 176.049 176.300 -0.121 0.000 1.362 115 R CA -0.249 55.730 56.100 -0.201 0.000 1.069 115 R CB 0.628 30.685 30.300 -0.406 0.000 1.739 115 R HN 0.154 nan 8.270 nan 0.000 0.533 116 S N -0.197 115.455 115.700 -0.080 0.000 2.566 116 S HA 0.462 4.934 4.470 0.003 0.000 0.298 116 S C -1.009 173.594 174.600 0.006 0.000 1.083 116 S CA -0.738 57.450 58.200 -0.021 0.000 0.978 116 S CB 2.238 65.443 63.200 0.008 0.000 1.073 116 S HN 0.202 nan 8.310 nan 0.000 0.491 117 V N 2.688 122.613 119.914 0.018 0.000 2.417 117 V HA 0.594 4.716 4.120 0.003 0.000 0.291 117 V C -0.715 175.378 176.094 -0.001 0.000 1.024 117 V CA -0.489 61.825 62.300 0.023 0.000 0.861 117 V CB 1.624 33.500 31.823 0.088 0.000 0.985 117 V HN 0.657 nan 8.190 nan 0.000 0.436 118 V N 5.971 125.870 119.914 -0.024 0.000 2.588 118 V HA 0.540 4.661 4.120 0.003 0.000 0.304 118 V C -0.641 175.435 176.094 -0.029 0.000 1.042 118 V CA -0.661 61.562 62.300 -0.127 0.000 0.877 118 V CB 2.063 33.617 31.823 -0.449 0.000 0.996 118 V HN 0.714 nan 8.190 nan 0.000 0.425 119 I N 4.183 124.728 120.570 -0.042 0.000 2.377 119 I HA 0.502 4.674 4.170 0.003 0.000 0.293 119 I C 0.073 176.100 176.117 -0.150 0.000 0.987 119 I CA 0.167 61.483 61.300 0.026 0.000 1.185 119 I CB 0.972 38.988 38.000 0.028 0.000 1.341 119 I HN 0.618 nan 8.210 nan 0.000 0.455 120 H N 5.440 124.529 119.070 0.030 0.000 2.517 120 H HA 0.474 5.032 4.556 0.002 0.000 0.346 120 H C 0.306 175.648 175.328 0.023 0.000 1.222 120 H CA -0.078 55.997 56.048 0.046 0.000 1.314 120 H CB 1.605 31.420 29.762 0.089 0.000 1.609 120 H HN 0.699 nan 8.280 nan 0.000 0.571 121 A N 1.263 124.181 122.820 0.164 0.000 2.178 121 A HA 0.227 4.549 4.320 0.003 0.000 0.211 121 A C 1.177 178.812 177.584 0.085 0.000 1.157 121 A CA 0.771 52.861 52.037 0.090 0.000 0.780 121 A CB 0.058 19.100 19.000 0.070 0.000 0.828 121 A HN 0.647 nan 8.150 nan 0.000 0.476 122 G N -1.426 107.444 108.800 0.117 0.000 2.685 122 G HA2 0.492 4.453 3.960 0.003 0.000 0.298 122 G HA3 0.492 4.453 3.960 0.003 0.000 0.298 122 G C -0.834 174.106 174.900 0.065 0.000 1.277 122 G CA -0.554 44.590 45.100 0.073 0.000 0.986 122 G HN 0.237 nan 8.290 nan 0.000 0.487 123 Q N -0.021 119.804 119.800 0.042 0.000 2.288 123 Q HA 0.200 4.542 4.340 0.003 0.000 0.254 123 Q C -0.910 175.117 176.000 0.045 0.000 0.932 123 Q CA -0.524 55.302 55.803 0.038 0.000 0.902 123 Q CB 1.046 29.800 28.738 0.027 0.000 1.203 123 Q HN 0.438 nan 8.270 nan 0.000 0.415 124 D N 2.666 123.110 120.400 0.072 0.000 2.325 124 D HA -0.025 4.616 4.640 0.003 0.000 0.251 124 D C -0.017 176.345 176.300 0.103 0.000 1.196 124 D CA -0.261 53.811 54.000 0.121 0.000 0.866 124 D CB 1.002 41.948 40.800 0.243 0.000 1.101 124 D HN 0.653 nan 8.370 nan 0.000 0.476 125 D N 3.895 124.341 120.400 0.077 0.000 2.352 125 D HA -0.097 4.544 4.640 0.003 0.000 0.232 125 D C 1.247 177.601 176.300 0.090 0.000 1.055 125 D CA -0.062 53.976 54.000 0.063 0.000 0.891 125 D CB -0.543 40.276 40.800 0.032 0.000 0.897 125 D HN 0.571 nan 8.370 nan 0.000 0.529 126 L N -1.357 119.965 121.223 0.166 0.000 4.001 126 L HA -0.244 4.098 4.340 0.003 0.000 0.413 126 L C 1.310 178.242 176.870 0.102 0.000 1.185 126 L CA 0.257 55.177 54.840 0.133 0.000 0.963 126 L CB -2.152 39.931 42.059 0.040 0.000 1.976 126 L HN 0.437 nan 8.230 nan 0.000 0.939 127 G N -1.059 107.866 108.800 0.208 0.000 2.153 127 G HA2 -0.338 3.624 3.960 0.003 0.000 0.252 127 G HA3 -0.338 3.624 3.960 0.003 0.000 0.252 127 G C 0.594 175.518 174.900 0.041 0.000 0.994 127 G CA 0.760 45.936 45.100 0.126 0.000 0.698 127 G HN 0.423 nan 8.290 nan 0.000 0.521 128 K N 0.229 120.650 120.400 0.035 0.000 2.354 128 K HA 0.366 4.688 4.320 0.003 0.000 0.194 128 K C 1.979 178.586 176.600 0.012 0.000 1.045 128 K CA 0.649 56.945 56.287 0.015 0.000 1.026 128 K CB 0.101 32.608 32.500 0.011 0.000 0.866 128 K HN 0.543 nan 8.250 nan 0.000 0.530 129 G N 0.754 109.563 108.800 0.015 0.000 2.732 129 G HA2 -0.048 3.914 3.960 0.003 0.000 0.244 129 G HA3 -0.048 3.914 3.960 0.003 0.000 0.244 129 G C -0.469 174.432 174.900 0.003 0.000 1.226 129 G CA -0.259 44.844 45.100 0.007 0.000 0.860 129 G HN 0.123 nan 8.290 nan 0.000 0.583 130 D N -0.331 120.069 120.400 0.000 0.000 2.587 130 D HA 0.226 4.868 4.640 0.003 0.000 0.233 130 D C 0.670 176.968 176.300 -0.003 0.000 1.213 130 D CA 0.017 54.017 54.000 -0.001 0.000 0.827 130 D CB 0.436 41.235 40.800 -0.001 0.000 1.006 130 D HN 0.415 nan 8.370 nan 0.000 0.490 131 T N -2.484 112.067 114.554 -0.006 0.000 2.912 131 T HA 0.334 4.685 4.350 0.003 0.000 0.288 131 T C 1.134 175.828 174.700 -0.012 0.000 1.030 131 T CA -0.869 61.226 62.100 -0.009 0.000 1.020 131 T CB 2.019 70.879 68.868 -0.012 0.000 1.056 131 T HN -0.244 nan 8.240 nan 0.000 0.480 132 E N 0.772 120.965 120.200 -0.012 0.000 2.118 132 E HA -0.159 4.193 4.350 0.003 0.000 0.195 132 E C 1.771 178.358 176.600 -0.022 0.000 0.992 132 E CA 0.973 57.365 56.400 -0.013 0.000 0.804 132 E CB -0.238 29.456 29.700 -0.011 0.000 0.741 132 E HN 0.614 nan 8.360 nan 0.000 0.458 133 E N 0.470 120.652 120.200 -0.031 0.000 2.153 133 E HA -0.157 4.195 4.350 0.003 0.000 0.194 133 E C 2.062 178.616 176.600 -0.077 0.000 0.988 133 E CA 0.959 57.326 56.400 -0.054 0.000 0.811 133 E CB -0.248 29.423 29.700 -0.048 0.000 0.746 133 E HN 0.258 nan 8.360 nan 0.000 0.466 134 S N 0.401 116.071 115.700 -0.050 0.000 2.370 134 S HA -0.105 4.366 4.470 0.003 0.000 0.226 134 S C 1.947 176.531 174.600 -0.026 0.000 1.033 134 S CA 0.772 58.947 58.200 -0.042 0.000 1.011 134 S CB -0.094 63.102 63.200 -0.007 0.000 0.852 134 S HN 0.228 nan 8.310 nan 0.000 0.457 135 L N 0.093 121.310 121.223 -0.010 0.000 2.551 135 L HA 0.050 4.392 4.340 0.003 0.000 0.228 135 L C 2.271 179.161 176.870 0.032 0.000 1.153 135 L CA 0.766 55.615 54.840 0.016 0.000 0.851 135 L CB -0.207 41.857 42.059 0.008 0.000 0.959 135 L HN 0.298 nan 8.230 nan 0.000 0.451 136 K N -0.848 119.534 120.400 -0.030 0.000 2.286 136 K HA 0.058 4.379 4.320 0.003 0.000 0.203 136 K C 1.858 178.319 176.600 -0.232 0.000 1.078 136 K CA 1.305 57.571 56.287 -0.035 0.000 0.957 136 K CB 0.302 32.752 32.500 -0.084 0.000 1.018 136 K HN 0.224 nan 8.250 nan 0.000 0.484 137 T N -3.524 110.791 114.554 -0.399 0.000 2.958 137 T HA 0.217 4.569 4.350 0.003 0.000 0.256 137 T C 1.293 175.550 174.700 -0.738 0.000 0.983 137 T CA 0.550 62.275 62.100 -0.625 0.000 0.924 137 T CB 0.976 69.630 68.868 -0.356 0.000 1.136 137 T HN 0.306 nan 8.240 nan 0.000 0.506 138 G N 2.562 111.004 108.800 -0.597 0.000 2.143 138 G HA2 -0.305 3.656 3.960 0.003 0.000 0.248 138 G HA3 -0.305 3.656 3.960 0.003 0.000 0.248 138 G C 0.360 175.167 174.900 -0.154 0.000 0.991 138 G CA 0.084 44.968 45.100 -0.359 0.000 0.689 138 G HN 0.641 nan 8.290 nan 0.000 0.522 139 N N -1.995 116.615 118.700 -0.151 0.000 2.708 139 N HA -0.284 4.457 4.740 0.003 0.000 0.249 139 N C 1.530 177.004 175.510 -0.060 0.000 1.097 139 N CA 1.500 54.502 53.050 -0.079 0.000 0.710 139 N CB -1.298 37.165 38.487 -0.040 0.000 1.032 139 N HN 1.546 nan 8.380 nan 0.000 0.551 140 A N -0.162 122.591 122.820 -0.113 0.000 2.119 140 A HA 0.361 4.682 4.320 0.003 0.000 0.217 140 A C 1.586 179.168 177.584 -0.003 0.000 1.153 140 A CA 1.949 53.923 52.037 -0.105 0.000 0.692 140 A CB -0.227 18.589 19.000 -0.307 0.000 0.799 140 A HN 1.252 nan 8.150 nan 0.000 0.458 141 G N -1.260 107.557 108.800 0.029 0.000 2.584 141 G HA2 -0.115 3.847 3.960 0.003 0.000 0.229 141 G HA3 -0.115 3.847 3.960 0.003 0.000 0.229 141 G C -2.651 172.401 174.900 0.253 0.000 1.320 141 G CA -0.398 44.773 45.100 0.118 0.000 0.891 141 G HN 0.391 nan 8.290 nan 0.000 0.573 142 P HA 0.359 nan 4.420 nan 0.000 0.270 142 P C -0.172 177.211 177.300 0.138 0.000 1.227 142 P CA 0.174 63.360 63.100 0.143 0.000 0.788 142 P CB 0.192 31.940 31.700 0.079 0.000 0.926 143 R N 2.191 122.701 120.500 0.017 0.000 2.505 143 R HA 0.218 4.559 4.340 0.003 0.000 0.284 143 R C -1.632 174.619 176.300 -0.082 0.000 1.324 143 R CA -1.286 54.732 56.100 -0.138 0.000 1.432 143 R CB 0.639 30.825 30.300 -0.190 0.000 1.107 143 R HN 0.445 nan 8.270 nan 0.000 0.587 144 P HA -0.091 nan 4.420 nan 0.000 0.220 144 P C -0.106 177.172 177.300 -0.036 0.000 1.148 144 P CA 0.953 64.034 63.100 -0.030 0.000 0.803 144 P CB 0.506 32.197 31.700 -0.014 0.000 0.782 145 A N -0.939 121.847 122.820 -0.056 0.000 2.594 145 A HA 0.649 4.971 4.320 0.003 0.000 0.295 145 A C -0.763 176.790 177.584 -0.051 0.000 1.071 145 A CA -0.294 51.720 52.037 -0.037 0.000 0.685 145 A CB 1.109 20.102 19.000 -0.012 0.000 1.285 145 A HN 0.336 nan 8.150 nan 0.000 0.405 146 c N -0.861 117.721 118.600 -0.030 0.000 3.311 146 c HA 1.037 5.609 4.570 0.003 0.000 0.325 146 c C 0.040 174.132 174.090 0.004 0.000 1.352 146 c CA -0.139 56.172 56.329 -0.029 0.000 1.308 146 c CB 1.237 43.700 42.510 -0.077 0.000 1.619 146 c HN 2.274 nan 8.230 nan 0.000 0.469 147 G N 0.019 108.829 108.800 0.018 0.000 2.742 147 G HA2 0.628 4.590 3.960 0.003 0.000 0.296 147 G HA3 0.628 4.590 3.960 0.003 0.000 0.296 147 G C -1.579 173.336 174.900 0.025 0.000 1.436 147 G CA -0.509 44.610 45.100 0.031 0.000 0.928 147 G HN 1.179 nan 8.290 nan 0.000 0.520 148 V N 1.959 121.882 119.914 0.016 0.000 2.546 148 V HA 0.290 4.412 4.120 0.003 0.000 0.284 148 V C 0.543 176.635 176.094 -0.004 0.000 1.050 148 V CA -0.371 61.927 62.300 -0.003 0.000 0.981 148 V CB 1.250 33.069 31.823 -0.005 0.000 0.990 148 V HN 0.556 nan 8.190 nan 0.000 0.474 149 I N 4.476 125.017 120.570 -0.047 0.000 2.436 149 I HA 0.439 4.610 4.170 0.003 0.000 0.289 149 I C 0.958 177.034 176.117 -0.069 0.000 1.083 149 I CA 0.552 61.808 61.300 -0.073 0.000 1.372 149 I CB 0.551 38.397 38.000 -0.255 0.000 1.408 149 I HN 0.730 nan 8.210 nan 0.000 0.516 150 G N 6.388 115.176 108.800 -0.020 0.000 2.473 150 G HA2 0.684 4.645 3.960 0.003 0.000 0.321 150 G HA3 0.684 4.645 3.960 0.003 0.000 0.321 150 G C -0.678 174.218 174.900 -0.007 0.000 1.200 150 G CA -0.834 44.256 45.100 -0.017 0.000 0.963 150 G HN 0.402 nan 8.290 nan 0.000 0.483 151 L N 0.448 121.664 121.223 -0.012 0.000 2.417 151 L HA 0.523 4.864 4.340 0.003 0.000 0.268 151 L C 0.942 177.819 176.870 0.011 0.000 1.158 151 L CA -0.041 54.797 54.840 -0.004 0.000 0.819 151 L CB 1.482 43.535 42.059 -0.010 0.000 1.112 151 L HN 0.564 nan 8.230 nan 0.000 0.458 152 T N 1.541 116.107 114.554 0.020 0.000 2.778 152 T HA 0.390 4.741 4.350 0.003 0.000 0.293 152 T C -0.971 173.741 174.700 0.019 0.000 1.144 152 T CA -0.793 61.320 62.100 0.022 0.000 1.010 152 T CB 1.486 70.374 68.868 0.033 0.000 1.325 152 T HN 0.830 nan 8.240 nan 0.000 0.515 153 N N 0.000 118.710 118.700 0.016 0.000 1.763 153 N HA 0.000 4.742 4.740 0.003 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.493 38.487 0.009 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667