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 2grj_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHXVIGVTG KIGTGKSTVC EILKNKYGAH VVNVDRIGHE VLEEVKEKLV DATA SEQUENCE ELFGGSVLED GKVNRKKLAG IVFESRENLK KLELLVHPLX KKRVQEIINK DATA SEQUENCE TSGLIVIEAA LLKRXGLDQL CDHVITVVAS RETILKRNRE ADRRLKFQED DATA SEQUENCE IVPQGIVVAN NSTLEDLEKK VEEVXKLVW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.137 175.328 -0.318 0.000 0.993 -2 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 -2 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 -1 H N 1.982 120.928 119.070 -0.207 0.000 2.690 -1 H HA 0.737 5.293 4.556 0.000 0.000 0.314 -1 H C 0.270 175.528 175.328 -0.116 0.000 1.069 -1 H CA 0.622 56.542 56.048 -0.214 0.000 1.436 -1 H CB 0.177 29.896 29.762 -0.072 0.000 1.462 -1 H HN 1.278 nan 8.280 nan 0.000 0.511 3 I N 3.606 124.146 120.570 -0.051 0.000 2.389 3 I HA 0.609 4.779 4.170 0.000 0.000 0.288 3 I C 0.898 176.989 176.117 -0.043 0.000 0.999 3 I CA -0.394 60.890 61.300 -0.028 0.000 1.129 3 I CB 2.048 40.012 38.000 -0.061 0.000 1.288 3 I HN 0.768 nan 8.210 nan 0.000 0.444 4 G N 5.579 114.363 108.800 -0.027 0.000 2.390 4 G HA2 0.482 4.442 3.960 0.000 0.000 0.270 4 G HA3 0.482 4.442 3.960 0.000 0.000 0.270 4 G C -0.590 174.290 174.900 -0.033 0.000 1.211 4 G CA -0.190 44.889 45.100 -0.034 0.000 0.842 4 G HN 0.361 nan 8.290 nan 0.000 0.519 5 V N 2.047 121.937 119.914 -0.040 0.000 2.349 5 V HA 0.524 4.645 4.120 0.000 0.000 0.284 5 V C 0.392 176.468 176.094 -0.031 0.000 1.014 5 V CA -0.529 61.749 62.300 -0.038 0.000 0.826 5 V CB 0.901 32.696 31.823 -0.047 0.000 1.009 5 V HN 0.900 nan 8.190 nan 0.000 0.431 6 T N 2.864 117.404 114.554 -0.023 0.000 2.762 6 T HA 0.958 5.308 4.350 0.000 0.000 0.272 6 T C -0.142 174.551 174.700 -0.013 0.000 0.982 6 T CA 0.217 62.306 62.100 -0.018 0.000 1.013 6 T CB 1.883 70.742 68.868 -0.015 0.000 1.309 6 T HN 1.571 nan 8.240 nan 0.000 0.572 7 G N 1.070 109.867 108.800 -0.006 0.000 2.335 7 G HA2 0.164 4.124 3.960 0.000 0.000 0.592 7 G HA3 0.164 4.124 3.960 0.000 0.000 0.592 7 G C -1.353 173.548 174.900 0.002 0.000 1.442 7 G CA -0.927 44.171 45.100 -0.003 0.000 0.976 7 G HN 0.780 nan 8.290 nan 0.000 0.652 8 K N -0.079 120.324 120.400 0.004 0.000 2.286 8 K HA 0.263 4.583 4.320 0.000 0.000 0.256 8 K C 1.061 177.662 176.600 0.002 0.000 0.999 8 K CA -0.344 55.948 56.287 0.008 0.000 0.908 8 K CB 1.210 33.714 32.500 0.006 0.000 0.981 8 K HN 0.569 nan 8.250 nan 0.000 0.500 9 I N 0.976 121.546 120.570 0.001 0.000 2.826 9 I HA -0.179 3.991 4.170 0.000 0.000 0.295 9 I C 1.114 177.223 176.117 -0.013 0.000 1.213 9 I CA 1.749 63.043 61.300 -0.009 0.000 1.436 9 I CB -0.078 37.908 38.000 -0.023 0.000 1.348 9 I HN 0.971 nan 8.210 nan 0.000 0.570 10 G N 3.379 112.172 108.800 -0.013 0.000 2.179 10 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 10 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 10 G C 0.781 175.675 174.900 -0.010 0.000 0.977 10 G CA 0.780 45.873 45.100 -0.012 0.000 0.641 10 G HN 0.877 nan 8.290 nan 0.000 0.533 11 T N -2.644 111.905 114.554 -0.009 0.000 2.985 11 T HA 0.414 4.765 4.350 0.000 0.000 0.266 11 T C 2.133 176.827 174.700 -0.009 0.000 1.076 11 T CA 1.831 63.926 62.100 -0.008 0.000 1.135 11 T CB 0.281 69.144 68.868 -0.008 0.000 0.890 11 T HN 2.161 nan 8.240 nan 0.000 0.480 12 G N 0.877 109.671 108.800 -0.010 0.000 2.161 12 G HA2 -0.116 3.844 3.960 0.000 0.000 0.140 12 G HA3 -0.116 3.844 3.960 0.000 0.000 0.140 12 G C 0.600 175.491 174.900 -0.014 0.000 1.040 12 G CA 0.088 45.182 45.100 -0.011 0.000 0.735 12 G HN 0.452 nan 8.290 nan 0.000 0.496 13 K N 0.706 121.096 120.400 -0.016 0.000 2.032 13 K HA -0.060 4.260 4.320 0.000 0.000 0.209 13 K C 2.602 179.188 176.600 -0.024 0.000 1.048 13 K CA 1.793 58.067 56.287 -0.022 0.000 0.927 13 K CB -0.236 32.251 32.500 -0.022 0.000 0.712 13 K HN 0.275 nan 8.250 nan 0.000 0.441 14 S N 0.668 116.356 115.700 -0.020 0.000 2.370 14 S HA -0.151 4.319 4.470 0.000 0.000 0.226 14 S C 2.072 176.661 174.600 -0.018 0.000 1.033 14 S CA 1.905 60.092 58.200 -0.021 0.000 1.011 14 S CB -0.484 62.707 63.200 -0.016 0.000 0.852 14 S HN 0.370 nan 8.310 nan 0.000 0.457 15 T N 2.104 116.649 114.554 -0.013 0.000 2.737 15 T HA -0.030 4.320 4.350 0.000 0.000 0.265 15 T C 1.998 176.694 174.700 -0.007 0.000 1.038 15 T CA 1.176 63.271 62.100 -0.008 0.000 1.144 15 T CB -0.519 68.346 68.868 -0.006 0.000 0.866 15 T HN 0.194 nan 8.240 nan 0.000 0.434 16 V N 1.199 121.105 119.914 -0.013 0.000 2.255 16 V HA -0.236 3.884 4.120 0.000 0.000 0.247 16 V C 2.893 178.974 176.094 -0.022 0.000 1.051 16 V CA 1.549 63.839 62.300 -0.018 0.000 1.018 16 V CB -0.876 30.929 31.823 -0.031 0.000 0.641 16 V HN 0.605 nan 8.190 nan 0.000 0.445 17 C N -0.559 118.722 119.300 -0.030 0.000 2.425 17 C HA -0.125 4.336 4.460 0.000 0.000 0.277 17 C C 2.750 177.725 174.990 -0.026 0.000 1.280 17 C CA 0.622 59.617 59.018 -0.039 0.000 1.744 17 C CB -1.021 26.690 27.740 -0.049 0.000 1.989 17 C HN 0.568 nan 8.230 nan 0.000 0.491 18 E N 0.685 120.875 120.200 -0.016 0.000 2.110 18 E HA -0.133 4.217 4.350 0.000 0.000 0.193 18 E C 1.935 178.543 176.600 0.013 0.000 0.988 18 E CA 1.165 57.560 56.400 -0.008 0.000 0.804 18 E CB -0.300 29.396 29.700 -0.007 0.000 0.745 18 E HN 0.666 nan 8.360 nan 0.000 0.458 19 I N 0.867 121.454 120.570 0.029 0.000 2.142 19 I HA -0.299 3.872 4.170 0.000 0.000 0.240 19 I C 2.534 178.733 176.117 0.137 0.000 1.078 19 I CA 0.915 62.259 61.300 0.073 0.000 1.343 19 I CB -0.347 37.704 38.000 0.085 0.000 1.046 19 I HN 0.050 nan 8.210 nan 0.000 0.405 20 L N 0.610 121.895 121.223 0.102 0.000 2.043 20 L HA -0.293 4.048 4.340 0.000 0.000 0.212 20 L C 2.662 179.590 176.870 0.098 0.000 1.075 20 L CA 1.691 56.597 54.840 0.110 0.000 0.752 20 L CB -0.668 41.358 42.059 -0.054 0.000 0.891 20 L HN 0.299 nan 8.230 nan 0.000 0.432 21 K N 0.490 120.908 120.400 0.030 0.000 2.025 21 K HA -0.166 4.154 4.320 0.000 0.000 0.207 21 K C 1.724 178.334 176.600 0.017 0.000 1.049 21 K CA 1.915 58.206 56.287 0.006 0.000 0.933 21 K CB -0.048 32.437 32.500 -0.024 0.000 0.714 21 K HN 0.409 nan 8.250 nan 0.000 0.438 22 N N -0.290 118.420 118.700 0.016 0.000 2.250 22 N HA -0.100 4.640 4.740 0.000 0.000 0.181 22 N C 1.679 177.167 175.510 -0.037 0.000 1.017 22 N CA 0.780 53.827 53.050 -0.005 0.000 0.866 22 N CB 0.132 38.615 38.487 -0.007 0.000 0.985 22 N HN 0.051 nan 8.380 nan 0.000 0.429 23 K N -0.181 120.185 120.400 -0.057 0.000 2.244 23 K HA 0.094 4.414 4.320 0.000 0.000 0.200 23 K C 0.468 176.796 176.600 -0.454 0.000 1.052 23 K CA 0.776 56.898 56.287 -0.276 0.000 0.980 23 K CB 0.290 32.581 32.500 -0.349 0.000 0.838 23 K HN 0.162 nan 8.250 nan 0.000 0.481 24 Y N -1.054 119.245 120.300 -0.002 0.000 2.467 24 Y HA 0.313 4.863 4.550 0.000 0.000 0.250 24 Y C 0.993 176.890 175.900 -0.004 0.000 1.155 24 Y CA -0.011 58.091 58.100 0.004 0.000 1.249 24 Y CB 1.260 39.660 38.460 -0.100 0.000 1.146 24 Y HN 0.166 nan 8.280 nan 0.000 0.524 25 G N 0.768 109.621 108.800 0.087 0.000 2.147 25 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 25 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 25 G C 0.343 175.267 174.900 0.040 0.000 1.005 25 G CA -0.039 45.103 45.100 0.070 0.000 0.713 25 G HN 0.623 nan 8.290 nan 0.000 0.515 26 A N -0.260 122.559 122.820 -0.002 0.000 2.498 26 A HA 0.532 4.852 4.320 0.000 0.000 0.239 26 A C 0.302 177.891 177.584 0.008 0.000 1.068 26 A CA 0.536 52.546 52.037 -0.044 0.000 0.766 26 A CB 0.192 19.139 19.000 -0.089 0.000 1.003 26 A HN 1.231 nan 8.150 nan 0.000 0.497 27 H N 1.710 120.749 119.070 -0.051 0.000 2.705 27 H HA 0.450 5.006 4.556 0.000 0.000 0.291 27 H C -0.709 174.588 175.328 -0.052 0.000 1.085 27 H CA -0.112 55.914 56.048 -0.036 0.000 1.357 27 H CB 0.509 30.257 29.762 -0.023 0.000 1.419 27 H HN 0.309 nan 8.280 nan 0.000 0.462 28 V N 7.075 126.793 119.914 -0.327 0.000 2.406 28 V HA 0.090 4.210 4.120 0.000 0.000 0.272 28 V C -0.218 175.732 176.094 -0.239 0.000 1.043 28 V CA -0.625 61.549 62.300 -0.211 0.000 0.915 28 V CB 1.226 32.951 31.823 -0.163 0.000 0.988 28 V HN 0.582 nan 8.190 nan 0.000 0.466 29 V N 5.568 125.420 119.914 -0.103 0.000 2.320 29 V HA 0.234 4.354 4.120 0.000 0.000 0.265 29 V C 0.567 176.619 176.094 -0.070 0.000 1.048 29 V CA -0.585 61.679 62.300 -0.059 0.000 0.865 29 V CB 1.023 32.846 31.823 -0.001 0.000 1.043 29 V HN 0.855 nan 8.190 nan 0.000 0.474 30 N N 4.802 123.453 118.700 -0.082 0.000 2.421 30 N HA 0.074 4.815 4.740 0.000 0.000 0.260 30 N C 0.856 176.312 175.510 -0.089 0.000 1.173 30 N CA 0.112 53.112 53.050 -0.083 0.000 0.960 30 N CB 1.649 40.084 38.487 -0.086 0.000 1.273 30 N HN 0.382 nan 8.380 nan 0.000 0.497 31 V N 2.809 122.675 119.914 -0.080 0.000 2.626 31 V HA -0.159 3.961 4.120 0.000 0.000 0.252 31 V C 1.531 177.557 176.094 -0.113 0.000 1.067 31 V CA 1.207 63.459 62.300 -0.079 0.000 1.081 31 V CB -0.295 31.489 31.823 -0.065 0.000 0.686 31 V HN 0.543 nan 8.190 nan 0.000 0.468 32 D N 0.250 120.565 120.400 -0.143 0.000 2.092 32 D HA -0.153 4.487 4.640 0.000 0.000 0.193 32 D C 2.404 178.346 176.300 -0.596 0.000 0.994 32 D CA 1.469 55.315 54.000 -0.256 0.000 0.828 32 D CB -0.275 40.415 40.800 -0.184 0.000 0.963 32 D HN 0.233 nan 8.370 nan 0.000 0.450 33 R N 0.214 120.443 120.500 -0.451 0.000 2.081 33 R HA -0.046 4.294 4.340 0.000 0.000 0.235 33 R C 2.561 178.726 176.300 -0.224 0.000 1.131 33 R CA 0.648 56.510 56.100 -0.397 0.000 0.960 33 R CB -1.098 29.120 30.300 -0.137 0.000 0.856 33 R HN 0.351 nan 8.270 nan 0.000 0.436 34 I N -0.274 120.209 120.570 -0.144 0.000 2.286 34 I HA -0.123 4.047 4.170 0.000 0.000 0.248 34 I C 2.735 178.827 176.117 -0.043 0.000 1.115 34 I CA 1.623 62.885 61.300 -0.062 0.000 1.392 34 I CB -0.666 37.310 38.000 -0.041 0.000 1.065 34 I HN 0.518 nan 8.210 nan 0.000 0.418 35 G N -0.096 108.655 108.800 -0.082 0.000 2.440 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 35 G C 1.381 176.335 174.900 0.091 0.000 1.154 35 G CA 0.976 46.077 45.100 0.001 0.000 0.767 35 G HN 0.494 nan 8.290 nan 0.000 0.552 36 H N 0.103 119.186 119.070 0.022 0.000 2.423 36 H HA 0.035 4.591 4.556 0.000 0.000 0.297 36 H C 2.602 177.938 175.328 0.014 0.000 1.075 36 H CA 1.069 57.126 56.048 0.015 0.000 1.342 36 H CB 0.232 30.002 29.762 0.012 0.000 1.395 36 H HN 0.431 nan 8.280 nan 0.000 0.530 37 E N 0.484 120.757 120.200 0.122 0.000 2.072 37 E HA -0.103 4.247 4.350 0.000 0.000 0.190 37 E C 2.345 178.979 176.600 0.057 0.000 0.982 37 E CA 0.868 57.311 56.400 0.072 0.000 0.803 37 E CB 0.119 29.846 29.700 0.045 0.000 0.755 37 E HN 0.157 nan 8.360 nan 0.000 0.453 38 V N 1.590 121.536 119.914 0.054 0.000 2.407 38 V HA -0.253 3.867 4.120 0.000 0.000 0.248 38 V C 2.247 178.370 176.094 0.048 0.000 1.055 38 V CA 1.358 63.685 62.300 0.046 0.000 1.049 38 V CB -0.415 31.436 31.823 0.046 0.000 0.662 38 V HN 0.300 nan 8.190 nan 0.000 0.455 39 L N -0.395 120.866 121.223 0.062 0.000 2.013 39 L HA -0.194 4.146 4.340 0.000 0.000 0.212 39 L C 2.751 179.644 176.870 0.039 0.000 1.073 39 L CA 1.549 56.421 54.840 0.053 0.000 0.753 39 L CB -0.669 41.427 42.059 0.061 0.000 0.890 39 L HN 0.347 nan 8.230 nan 0.000 0.432 40 E N 0.070 120.294 120.200 0.040 0.000 2.153 40 E HA -0.204 4.146 4.350 0.000 0.000 0.194 40 E C 1.986 178.600 176.600 0.023 0.000 0.988 40 E CA 0.912 57.329 56.400 0.028 0.000 0.811 40 E CB -0.118 29.600 29.700 0.029 0.000 0.746 40 E HN 0.555 nan 8.360 nan 0.000 0.466 41 E N 0.313 120.528 120.200 0.025 0.000 2.268 41 E HA -0.088 4.262 4.350 0.000 0.000 0.195 41 E C 1.425 178.033 176.600 0.014 0.000 0.995 41 E CA 1.052 57.464 56.400 0.019 0.000 0.836 41 E CB 0.305 30.017 29.700 0.020 0.000 0.763 41 E HN 0.135 nan 8.360 nan 0.000 0.491 42 V N -2.277 117.647 119.914 0.017 0.000 3.006 42 V HA 0.222 4.343 4.120 0.000 0.000 0.357 42 V C 1.221 177.322 176.094 0.011 0.000 1.377 42 V CA -0.430 61.876 62.300 0.010 0.000 1.198 42 V CB 0.275 32.104 31.823 0.010 0.000 1.216 42 V HN -0.022 nan 8.190 nan 0.000 0.520 43 K N 0.501 120.909 120.400 0.014 0.000 2.052 43 K HA -0.246 4.074 4.320 0.000 0.000 0.215 43 K C 2.152 178.757 176.600 0.008 0.000 1.053 43 K CA 2.331 58.627 56.287 0.015 0.000 0.934 43 K CB -0.074 32.432 32.500 0.011 0.000 0.717 43 K HN 0.479 nan 8.250 nan 0.000 0.450 44 E N 1.052 121.251 120.200 -0.001 0.000 2.072 44 E HA -0.152 4.199 4.350 0.000 0.000 0.191 44 E C 1.822 178.408 176.600 -0.023 0.000 0.985 44 E CA 1.378 57.773 56.400 -0.010 0.000 0.801 44 E CB 0.110 29.804 29.700 -0.011 0.000 0.750 44 E HN 0.245 nan 8.360 nan 0.000 0.452 45 K N 0.131 120.514 120.400 -0.028 0.000 2.097 45 K HA -0.033 4.287 4.320 0.000 0.000 0.205 45 K C 2.361 178.911 176.600 -0.083 0.000 1.050 45 K CA 0.646 56.900 56.287 -0.056 0.000 0.938 45 K CB -0.079 32.391 32.500 -0.051 0.000 0.718 45 K HN 0.094 nan 8.250 nan 0.000 0.442 46 L N 0.490 121.695 121.223 -0.030 0.000 2.046 46 L HA -0.211 4.129 4.340 0.000 0.000 0.208 46 L C 2.298 179.175 176.870 0.013 0.000 1.077 46 L CA 1.004 55.858 54.840 0.023 0.000 0.747 46 L CB -0.538 41.593 42.059 0.119 0.000 0.896 46 L HN 0.006 nan 8.230 nan 0.000 0.432 47 V N -0.099 119.821 119.914 0.009 0.000 2.295 47 V HA -0.285 3.835 4.120 0.000 0.000 0.246 47 V C 2.379 178.452 176.094 -0.035 0.000 1.049 47 V CA 1.850 64.156 62.300 0.009 0.000 1.024 47 V CB -0.506 31.320 31.823 0.004 0.000 0.648 47 V HN 0.471 nan 8.190 nan 0.000 0.447 48 E N -0.228 119.930 120.200 -0.069 0.000 2.160 48 E HA -0.203 4.147 4.350 0.000 0.000 0.195 48 E C 2.195 178.695 176.600 -0.167 0.000 0.991 48 E CA 1.233 57.576 56.400 -0.095 0.000 0.810 48 E CB -0.138 29.509 29.700 -0.088 0.000 0.742 48 E HN 0.523 nan 8.360 nan 0.000 0.466 49 L N -0.879 120.164 121.223 -0.299 0.000 2.102 49 L HA -0.049 4.291 4.340 0.000 0.000 0.202 49 L C 1.445 177.992 176.870 -0.537 0.000 1.076 49 L CA 0.815 55.298 54.840 -0.594 0.000 0.761 49 L CB 0.075 41.422 42.059 -1.186 0.000 0.921 49 L HN 0.102 nan 8.230 nan 0.000 0.444 50 F N -0.599 119.329 119.950 -0.037 0.000 2.706 50 F HA 0.459 4.986 4.527 0.000 0.000 0.313 50 F C 1.104 176.886 175.800 -0.030 0.000 1.096 50 F CA -0.081 57.896 58.000 -0.039 0.000 1.219 50 F CB -0.019 38.950 39.000 -0.051 0.000 1.051 50 F HN 0.061 nan 8.300 nan 0.000 0.568 51 G N 0.300 109.161 108.800 0.101 0.000 2.756 51 G HA2 -0.038 3.922 3.960 0.000 0.000 0.678 51 G HA3 -0.038 3.922 3.960 0.000 0.000 0.678 51 G C 0.967 175.900 174.900 0.054 0.000 1.349 51 G CA -0.537 44.598 45.100 0.059 0.000 0.847 51 G HN 0.515 nan 8.290 nan 0.000 0.548 52 G N -0.345 108.474 108.800 0.031 0.000 2.470 52 G HA2 0.149 4.109 3.960 0.000 0.000 0.220 52 G HA3 0.149 4.109 3.960 0.000 0.000 0.220 52 G C 2.231 177.144 174.900 0.021 0.000 1.121 52 G CA 2.029 47.142 45.100 0.022 0.000 0.766 52 G HN 2.164 nan 8.290 nan 0.000 0.553 53 S N 0.538 116.252 115.700 0.023 0.000 2.462 53 S HA -0.148 4.322 4.470 0.000 0.000 0.243 53 S C 2.023 176.625 174.600 0.004 0.000 1.003 53 S CA 1.437 59.643 58.200 0.011 0.000 0.970 53 S CB -0.525 62.680 63.200 0.008 0.000 0.762 53 S HN 0.786 nan 8.310 nan 0.000 0.510 54 V N -1.519 118.404 119.914 0.015 0.000 3.499 54 V HA 0.530 4.650 4.120 0.000 0.000 0.308 54 V C -0.006 176.090 176.094 0.003 0.000 1.319 54 V CA -0.363 61.939 62.300 0.002 0.000 1.194 54 V CB -0.980 30.855 31.823 0.019 0.000 1.072 54 V HN 0.440 nan 8.190 nan 0.000 0.426 55 L N 1.009 122.235 121.223 0.004 0.000 2.386 55 L HA 0.721 5.061 4.340 0.000 0.000 0.271 55 L C -0.633 176.235 176.870 -0.003 0.000 0.993 55 L CA -0.337 54.504 54.840 0.002 0.000 0.819 55 L CB 2.477 44.540 42.059 0.007 0.000 1.294 55 L HN 0.243 nan 8.230 nan 0.000 0.414 56 E N 2.017 122.213 120.200 -0.006 0.000 2.361 56 E HA 0.444 4.794 4.350 0.000 0.000 0.270 56 E C 0.066 176.662 176.600 -0.006 0.000 0.911 56 E CA 0.701 57.097 56.400 -0.007 0.000 0.818 56 E CB 1.260 30.953 29.700 -0.011 0.000 1.332 56 E HN 0.769 nan 8.360 nan 0.000 0.402 57 D N 2.238 122.636 120.400 -0.004 0.000 3.608 57 D HA -0.325 4.315 4.640 0.000 0.000 0.152 57 D C 1.107 177.406 176.300 -0.002 0.000 0.971 57 D CA 1.665 55.664 54.000 -0.003 0.000 1.072 57 D CB -1.709 nan 40.800 nan 0.000 0.507 57 D HN 0.737 nan 8.370 nan 0.000 0.520 58 G N 0.046 108.845 108.800 -0.002 0.000 2.511 58 G HA2 0.327 4.287 3.960 0.000 0.000 0.216 58 G HA3 0.327 4.287 3.960 0.000 0.000 0.216 58 G C 1.518 176.418 174.900 -0.001 0.000 1.218 58 G CA 3.587 48.687 45.100 -0.000 0.000 0.788 58 G HN 1.857 nan 8.290 nan 0.000 0.560 59 K N 0.221 120.619 120.400 -0.004 0.000 2.219 59 K HA 0.566 4.887 4.320 0.000 0.000 0.258 59 K C 0.167 176.763 176.600 -0.007 0.000 1.008 59 K CA -0.366 55.917 56.287 -0.006 0.000 0.928 59 K CB 0.269 32.761 32.500 -0.014 0.000 0.983 59 K HN 0.272 nan 8.250 nan 0.000 0.484 60 V N 2.551 122.461 119.914 -0.007 0.000 2.655 60 V HA 0.023 4.143 4.120 0.000 0.000 0.300 60 V C 0.630 176.706 176.094 -0.029 0.000 1.044 60 V CA -0.476 61.818 62.300 -0.010 0.000 1.095 60 V CB 1.090 32.911 31.823 -0.003 0.000 0.952 60 V HN 0.941 nan 8.190 nan 0.000 0.485 61 N N 4.813 123.494 118.700 -0.031 0.000 2.500 61 N HA 0.229 4.969 4.740 0.000 0.000 0.236 61 N C 1.062 176.537 175.510 -0.058 0.000 1.022 61 N CA -0.335 52.689 53.050 -0.043 0.000 0.935 61 N CB 0.827 39.294 38.487 -0.032 0.000 1.147 61 N HN 0.537 nan 8.380 nan 0.000 0.512 62 R N 2.382 122.835 120.500 -0.077 0.000 2.148 62 R HA -0.124 4.216 4.340 0.000 0.000 0.227 62 R C 2.081 178.345 176.300 -0.060 0.000 1.103 62 R CA 1.542 57.591 56.100 -0.085 0.000 0.983 62 R CB -0.144 30.075 30.300 -0.135 0.000 0.874 62 R HN 0.524 nan 8.270 nan 0.000 0.451 63 K N 1.932 122.302 120.400 -0.049 0.000 2.026 63 K HA -0.133 4.187 4.320 0.000 0.000 0.208 63 K C 1.945 178.524 176.600 -0.035 0.000 1.048 63 K CA 1.290 57.559 56.287 -0.029 0.000 0.929 63 K CB -0.425 32.059 32.500 -0.026 0.000 0.713 63 K HN 0.076 nan 8.250 nan 0.000 0.439 64 K N -0.238 120.135 120.400 -0.045 0.000 2.097 64 K HA -0.052 4.268 4.320 0.000 0.000 0.206 64 K C 2.180 178.723 176.600 -0.095 0.000 1.049 64 K CA 1.294 57.549 56.287 -0.053 0.000 0.933 64 K CB -0.340 32.135 32.500 -0.043 0.000 0.717 64 K HN 0.299 nan 8.250 nan 0.000 0.442 65 L N 1.193 122.344 121.223 -0.119 0.000 2.027 65 L HA -0.039 4.301 4.340 0.000 0.000 0.206 65 L C 2.238 178.945 176.870 -0.271 0.000 1.074 65 L CA 1.841 56.551 54.840 -0.217 0.000 0.745 65 L CB -0.957 40.990 42.059 -0.186 0.000 0.898 65 L HN 0.102 nan 8.230 nan 0.000 0.433 66 A N -0.221 122.507 122.820 -0.153 0.000 1.917 66 A HA -0.167 4.154 4.320 0.000 0.000 0.219 66 A C 2.374 179.945 177.584 -0.023 0.000 1.182 66 A CA 1.813 53.819 52.037 -0.051 0.000 0.633 66 A CB -1.720 17.374 19.000 0.157 0.000 0.819 66 A HN 0.556 nan 8.150 nan 0.000 0.448 67 G N -0.350 108.429 108.800 -0.036 0.000 2.469 67 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 67 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 67 G C 1.515 176.373 174.900 -0.070 0.000 1.136 67 G CA 1.278 46.363 45.100 -0.025 0.000 0.759 67 G HN 0.514 nan 8.290 nan 0.000 0.562 68 I N 0.439 120.907 120.570 -0.170 0.000 2.296 68 I HA -0.066 4.104 4.170 0.000 0.000 0.242 68 I C 2.891 178.830 176.117 -0.298 0.000 1.087 68 I CA 0.929 62.096 61.300 -0.222 0.000 1.393 68 I CB -0.136 37.670 38.000 -0.323 0.000 1.093 68 I HN 0.153 nan 8.210 nan 0.000 0.421 69 V N -1.954 117.661 119.914 -0.498 0.000 2.548 69 V HA -0.132 3.988 4.120 0.000 0.000 0.249 69 V C 1.711 177.407 176.094 -0.663 0.000 1.055 69 V CA 1.370 63.293 62.300 -0.628 0.000 1.065 69 V CB -0.890 30.430 31.823 -0.838 0.000 0.681 69 V HN 0.210 nan 8.190 nan 0.000 0.462 70 F N 0.879 120.610 119.950 -0.367 0.000 2.664 70 F HA 0.326 4.853 4.527 0.000 0.000 0.301 70 F C 1.914 177.679 175.800 -0.057 0.000 1.126 70 F CA 0.359 58.062 58.000 -0.495 0.000 1.373 70 F CB -0.523 38.255 39.000 -0.370 0.000 1.042 70 F HN 0.182 nan 8.300 nan 0.000 0.535 71 E N -1.332 118.940 120.200 0.120 0.000 2.489 71 E HA 0.191 4.541 4.350 0.000 0.000 0.204 71 E C 0.568 177.302 176.600 0.223 0.000 1.006 71 E CA 0.360 56.874 56.400 0.189 0.000 0.936 71 E CB 0.858 30.609 29.700 0.085 0.000 1.002 71 E HN 0.202 nan 8.360 nan 0.000 0.488 72 S N -0.177 115.656 115.700 0.221 0.000 2.566 72 S HA 0.319 4.789 4.470 0.000 0.000 0.273 72 S C 0.426 175.188 174.600 0.270 0.000 1.157 72 S CA -0.830 57.494 58.200 0.207 0.000 0.938 72 S CB 1.509 64.768 63.200 0.098 0.000 1.087 72 S HN 0.124 nan 8.310 nan 0.000 0.474 73 R N 2.089 122.780 120.500 0.318 0.000 2.092 73 R HA -0.065 4.276 4.340 0.000 0.000 0.231 73 R C 1.223 177.610 176.300 0.145 0.000 1.119 73 R CA 1.643 57.917 56.100 0.290 0.000 0.970 73 R CB -0.384 30.035 30.300 0.199 0.000 0.864 73 R HN 0.649 nan 8.270 nan 0.000 0.440 74 E N 1.010 121.275 120.200 0.108 0.000 2.038 74 E HA -0.169 4.181 4.350 0.000 0.000 0.195 74 E C 1.725 178.373 176.600 0.080 0.000 1.000 74 E CA 1.324 57.770 56.400 0.077 0.000 0.803 74 E CB -0.288 29.452 29.700 0.067 0.000 0.750 74 E HN 0.243 nan 8.360 nan 0.000 0.448 75 N N -0.057 118.694 118.700 0.084 0.000 2.188 75 N HA -0.105 4.636 4.740 0.000 0.000 0.184 75 N C 1.632 177.162 175.510 0.034 0.000 1.018 75 N CA 0.501 53.623 53.050 0.119 0.000 0.858 75 N CB -0.327 38.187 38.487 0.044 0.000 0.989 75 N HN 0.086 nan 8.380 nan 0.000 0.426 76 L N 1.585 122.761 121.223 -0.079 0.000 2.046 76 L HA -0.119 4.221 4.340 0.000 0.000 0.208 76 L C 2.229 179.057 176.870 -0.071 0.000 1.077 76 L CA 1.670 56.403 54.840 -0.179 0.000 0.747 76 L CB -0.776 41.146 42.059 -0.229 0.000 0.896 76 L HN -0.082 nan 8.230 nan 0.000 0.432 77 K N -0.328 120.075 120.400 0.004 0.000 2.057 77 K HA -0.175 4.145 4.320 0.000 0.000 0.207 77 K C 2.248 178.844 176.600 -0.005 0.000 1.049 77 K CA 1.811 58.102 56.287 0.007 0.000 0.931 77 K CB -0.297 32.224 32.500 0.035 0.000 0.714 77 K HN 0.571 nan 8.250 nan 0.000 0.440 78 K N -0.003 120.419 120.400 0.036 0.000 2.057 78 K HA -0.104 4.216 4.320 0.000 0.000 0.207 78 K C 2.178 178.796 176.600 0.031 0.000 1.049 78 K CA 1.654 57.955 56.287 0.022 0.000 0.931 78 K CB -0.363 32.149 32.500 0.020 0.000 0.714 78 K HN 0.121 nan 8.250 nan 0.000 0.440 79 L N 1.961 123.259 121.223 0.125 0.000 2.027 79 L HA -0.160 4.180 4.340 0.000 0.000 0.206 79 L C 1.852 178.652 176.870 -0.117 0.000 1.074 79 L CA 1.789 56.671 54.840 0.070 0.000 0.745 79 L CB -0.265 41.796 42.059 0.004 0.000 0.898 79 L HN 0.133 nan 8.230 nan 0.000 0.433 80 E N -0.512 119.549 120.200 -0.231 0.000 2.110 80 E HA -0.227 4.123 4.350 0.000 0.000 0.193 80 E C 2.269 178.695 176.600 -0.290 0.000 0.988 80 E CA 1.418 57.504 56.400 -0.523 0.000 0.804 80 E CB -0.275 29.118 29.700 -0.512 0.000 0.745 80 E HN 0.505 nan 8.360 nan 0.000 0.458 81 L N 0.489 121.640 121.223 -0.120 0.000 2.131 81 L HA -0.174 4.166 4.340 0.000 0.000 0.210 81 L C 2.512 179.358 176.870 -0.039 0.000 1.092 81 L CA 0.512 55.324 54.840 -0.048 0.000 0.759 81 L CB -0.301 41.739 42.059 -0.030 0.000 0.903 81 L HN 0.215 nan 8.230 nan 0.000 0.435 82 L N -0.116 121.075 121.223 -0.054 0.000 2.068 82 L HA -0.096 4.244 4.340 0.000 0.000 0.204 82 L C 2.230 179.091 176.870 -0.015 0.000 1.076 82 L CA 1.677 56.497 54.840 -0.034 0.000 0.753 82 L CB -0.084 41.953 42.059 -0.036 0.000 0.910 82 L HN 0.134 nan 8.230 nan 0.000 0.439 83 V N -5.163 114.733 119.914 -0.030 0.000 3.263 83 V HA 0.015 4.135 4.120 0.000 0.000 0.248 83 V C 2.201 178.356 176.094 0.102 0.000 1.145 83 V CA 0.800 63.112 62.300 0.021 0.000 1.107 83 V CB -0.965 30.871 31.823 0.021 0.000 0.797 83 V HN 0.489 nan 8.190 nan 0.000 0.467 84 H N 1.656 120.732 119.070 0.010 0.000 2.321 84 H HA -0.035 4.522 4.556 0.000 0.000 0.300 84 H C -0.038 175.293 175.328 0.005 0.000 1.087 84 H CA 1.874 57.927 56.048 0.008 0.000 1.319 84 H CB -1.099 28.669 29.762 0.010 0.000 1.379 84 H HN 0.442 nan 8.280 nan 0.000 0.501 85 P HA -0.148 nan 4.420 nan 0.000 0.215 85 P C 0.362 177.691 177.300 0.049 0.000 1.157 85 P CA 0.909 64.050 63.100 0.068 0.000 0.874 85 P CB 0.010 31.738 31.700 0.048 0.000 0.790 89 K N 1.073 121.477 120.400 0.006 0.000 2.063 89 K HA -0.115 4.205 4.320 0.000 0.000 0.208 89 K C 1.987 178.590 176.600 0.005 0.000 1.048 89 K CA 2.031 58.322 56.287 0.007 0.000 0.928 89 K CB -0.377 32.129 32.500 0.011 0.000 0.713 89 K HN 0.257 nan 8.250 nan 0.000 0.442 90 R N 0.370 120.874 120.500 0.006 0.000 2.075 90 R HA -0.017 4.323 4.340 0.000 0.000 0.232 90 R C 2.117 178.417 176.300 0.001 0.000 1.126 90 R CA 1.574 57.678 56.100 0.006 0.000 0.963 90 R CB -0.764 29.541 30.300 0.009 0.000 0.858 90 R HN 0.189 nan 8.270 nan 0.000 0.435 91 V N 0.799 120.709 119.914 -0.007 0.000 2.261 91 V HA -0.284 3.836 4.120 0.000 0.000 0.246 91 V C 2.295 178.378 176.094 -0.019 0.000 1.047 91 V CA 2.181 64.472 62.300 -0.015 0.000 1.015 91 V CB -0.589 31.217 31.823 -0.028 0.000 0.642 91 V HN 0.433 nan 8.190 nan 0.000 0.446 92 Q N -0.525 119.266 119.800 -0.016 0.000 2.112 92 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 92 Q C 2.442 178.439 176.000 -0.005 0.000 0.987 92 Q CA 2.167 57.962 55.803 -0.012 0.000 0.858 92 Q CB -0.235 28.500 28.738 -0.004 0.000 0.905 92 Q HN 0.671 nan 8.270 nan 0.000 0.420 93 E N 0.306 120.506 120.200 -0.000 0.000 2.077 93 E HA -0.204 4.146 4.350 0.000 0.000 0.193 93 E C 1.875 178.475 176.600 0.000 0.000 0.989 93 E CA 0.965 57.368 56.400 0.004 0.000 0.800 93 E CB -0.032 29.672 29.700 0.006 0.000 0.746 93 E HN 0.381 nan 8.360 nan 0.000 0.452 94 I N 0.756 121.324 120.570 -0.004 0.000 2.202 94 I HA -0.276 3.894 4.170 0.000 0.000 0.242 94 I C 2.438 178.530 176.117 -0.043 0.000 1.091 94 I CA 0.780 62.072 61.300 -0.014 0.000 1.368 94 I CB -0.190 37.820 38.000 0.018 0.000 1.058 94 I HN 0.135 nan 8.210 nan 0.000 0.410 95 I N 1.139 121.676 120.570 -0.055 0.000 2.151 95 I HA -0.356 3.814 4.170 0.000 0.000 0.243 95 I C 2.105 178.223 176.117 0.002 0.000 1.080 95 I CA 1.488 62.717 61.300 -0.118 0.000 1.339 95 I CB -0.619 37.290 38.000 -0.152 0.000 1.039 95 I HN 0.345 nan 8.210 nan 0.000 0.409 96 N N 1.118 119.849 118.700 0.051 0.000 2.289 96 N HA -0.161 4.579 4.740 0.000 0.000 0.184 96 N C 1.374 176.934 175.510 0.082 0.000 1.016 96 N CA 1.247 54.359 53.050 0.104 0.000 0.872 96 N CB -0.237 38.282 38.487 0.054 0.000 0.973 96 N HN 0.448 nan 8.380 nan 0.000 0.433 97 K N -0.406 120.015 120.400 0.035 0.000 2.387 97 K HA 0.176 4.497 4.320 0.000 0.000 0.198 97 K C -0.237 176.356 176.600 -0.013 0.000 1.022 97 K CA 0.214 56.506 56.287 0.008 0.000 1.128 97 K CB 0.720 33.214 32.500 -0.010 0.000 0.853 97 K HN -0.035 nan 8.250 nan 0.000 0.523 98 T N 0.228 114.789 114.554 0.013 0.000 2.861 98 T HA 0.321 4.671 4.350 0.000 0.000 0.287 98 T C -0.442 174.330 174.700 0.121 0.000 1.003 98 T CA -0.652 61.424 62.100 -0.040 0.000 0.977 98 T CB 2.064 70.805 68.868 -0.212 0.000 0.996 98 T HN -0.142 nan 8.240 nan 0.000 0.448 99 S N 1.177 116.920 115.700 0.071 0.000 2.722 99 S HA 0.896 5.366 4.470 0.000 0.000 0.292 99 S C 0.880 175.567 174.600 0.145 0.000 1.135 99 S CA 0.184 58.458 58.200 0.124 0.000 1.003 99 S CB 1.285 64.525 63.200 0.068 0.000 1.067 99 S HN 1.321 nan 8.310 nan 0.000 0.546 100 G N 0.333 109.256 108.800 0.205 0.000 2.542 100 G HA2 -0.178 3.782 3.960 0.000 0.000 0.235 100 G HA3 -0.178 3.782 3.960 0.000 0.000 0.235 100 G C -0.815 174.202 174.900 0.195 0.000 1.286 100 G CA -0.119 45.133 45.100 0.252 0.000 0.904 100 G HN 0.921 nan 8.290 nan 0.000 0.577 101 L N 0.890 122.139 121.223 0.043 0.000 2.281 101 L HA 0.757 5.097 4.340 0.000 0.000 0.285 101 L C 0.174 176.982 176.870 -0.104 0.000 1.074 101 L CA -0.303 54.399 54.840 -0.229 0.000 0.817 101 L CB 0.382 41.995 42.059 -0.744 0.000 1.168 101 L HN 0.493 nan 8.230 nan 0.000 0.434 102 I N 5.576 126.091 120.570 -0.092 0.000 2.433 102 I HA 0.438 4.608 4.170 0.000 0.000 0.292 102 I C -0.853 175.215 176.117 -0.081 0.000 1.001 102 I CA -0.841 60.431 61.300 -0.047 0.000 1.119 102 I CB 2.045 39.994 38.000 -0.084 0.000 1.289 102 I HN 0.256 nan 8.210 nan 0.000 0.438 103 V N 7.245 127.123 119.914 -0.061 0.000 2.448 103 V HA 0.434 4.554 4.120 0.000 0.000 0.295 103 V C -0.113 175.945 176.094 -0.061 0.000 1.025 103 V CA -0.492 61.761 62.300 -0.078 0.000 0.859 103 V CB 2.044 33.811 31.823 -0.093 0.000 0.988 103 V HN 0.466 nan 8.190 nan 0.000 0.431 104 I N 4.143 124.677 120.570 -0.060 0.000 2.306 104 I HA 0.326 4.496 4.170 0.000 0.000 0.288 104 I C 0.396 176.480 176.117 -0.054 0.000 1.036 104 I CA -0.019 61.248 61.300 -0.054 0.000 1.221 104 I CB 0.997 38.964 38.000 -0.054 0.000 1.385 104 I HN 0.651 nan 8.210 nan 0.000 0.472 105 E N 6.740 126.906 120.200 -0.056 0.000 2.089 105 E HA 0.644 4.994 4.350 0.000 0.000 0.284 105 E C -1.002 175.569 176.600 -0.049 0.000 1.023 105 E CA -0.474 55.894 56.400 -0.052 0.000 0.819 105 E CB 0.904 30.570 29.700 -0.056 0.000 1.076 105 E HN 0.710 nan 8.360 nan 0.000 0.396 106 A N 3.501 126.296 122.820 -0.041 0.000 2.500 106 A HA 0.524 4.844 4.320 0.000 0.000 0.291 106 A C 0.280 177.849 177.584 -0.025 0.000 1.048 106 A CA 0.053 52.067 52.037 -0.038 0.000 0.791 106 A CB 1.022 19.990 19.000 -0.054 0.000 1.309 106 A HN 0.662 nan 8.150 nan 0.000 0.397 107 A N 1.859 124.673 122.820 -0.010 0.000 1.948 107 A HA 0.002 4.322 4.320 0.000 0.000 0.220 107 A C 1.210 178.798 177.584 0.006 0.000 1.177 107 A CA 1.737 53.777 52.037 0.005 0.000 0.636 107 A CB -0.371 18.643 19.000 0.024 0.000 0.815 107 A HN 0.926 nan 8.150 nan 0.000 0.449 108 L N -0.127 121.092 121.223 -0.006 0.000 2.851 108 L HA 0.161 4.501 4.340 0.000 0.000 0.237 108 L C 1.609 178.441 176.870 -0.064 0.000 1.257 108 L CA -0.281 54.547 54.840 -0.021 0.000 1.061 108 L CB -0.083 41.962 42.059 -0.023 0.000 1.372 108 L HN 0.325 nan 8.230 nan 0.000 0.493 109 L N 0.852 122.047 121.223 -0.047 0.000 2.013 109 L HA -0.271 4.069 4.340 0.000 0.000 0.212 109 L C 2.623 179.463 176.870 -0.049 0.000 1.073 109 L CA 2.092 56.900 54.840 -0.053 0.000 0.753 109 L CB -0.249 41.788 42.059 -0.037 0.000 0.890 109 L HN 0.313 nan 8.230 nan 0.000 0.432 110 K N -0.789 119.594 120.400 -0.029 0.000 2.031 110 K HA -0.133 4.187 4.320 0.000 0.000 0.205 110 K C 1.478 178.065 176.600 -0.021 0.000 1.049 110 K CA 0.420 56.695 56.287 -0.019 0.000 0.939 110 K CB -0.088 32.410 32.500 -0.004 0.000 0.717 110 K HN 0.180 nan 8.250 nan 0.000 0.438 114 L N 1.045 122.234 121.223 -0.057 0.000 2.217 114 L HA 0.042 4.383 4.340 0.000 0.000 0.211 114 L C 2.664 179.508 176.870 -0.044 0.000 1.107 114 L CA 1.402 56.210 54.840 -0.054 0.000 0.783 114 L CB -0.192 41.827 42.059 -0.067 0.000 0.919 114 L HN 0.324 nan 8.230 nan 0.000 0.442 115 D N -0.042 120.335 120.400 -0.038 0.000 2.182 115 D HA -0.283 4.357 4.640 0.000 0.000 0.201 115 D C 1.787 178.069 176.300 -0.030 0.000 0.986 115 D CA 1.279 55.261 54.000 -0.030 0.000 0.847 115 D CB -0.388 40.398 40.800 -0.022 0.000 0.942 115 D HN 0.377 nan 8.370 nan 0.000 0.467 116 Q N -0.342 119.442 119.800 -0.027 0.000 2.369 116 Q HA 0.099 4.439 4.340 0.000 0.000 0.206 116 Q C 2.008 177.992 176.000 -0.027 0.000 0.963 116 Q CA 0.421 56.209 55.803 -0.024 0.000 0.894 116 Q CB -0.066 28.661 28.738 -0.018 0.000 0.965 116 Q HN 0.409 nan 8.270 nan 0.000 0.475 117 L N -0.732 120.472 121.223 -0.032 0.000 2.599 117 L HA 0.085 4.425 4.340 0.000 0.000 0.230 117 L C 0.376 177.218 176.870 -0.047 0.000 1.141 117 L CA -0.379 54.439 54.840 -0.036 0.000 0.877 117 L CB 0.132 42.165 42.059 -0.044 0.000 1.009 117 L HN 0.127 nan 8.230 nan 0.000 0.447 118 C N 0.429 119.700 119.300 -0.049 0.000 2.341 118 C HA 0.186 4.646 4.460 0.000 0.000 0.338 118 C C 1.609 176.548 174.990 -0.084 0.000 1.257 118 C CA -0.882 58.102 59.018 -0.057 0.000 1.883 118 C CB 1.429 29.143 27.740 -0.043 0.000 2.334 118 C HN 0.382 nan 8.230 nan 0.000 0.524 119 D N -0.005 120.330 120.400 -0.109 0.000 2.149 119 D HA -0.009 4.631 4.640 0.000 0.000 0.201 119 D C 0.498 176.482 176.300 -0.526 0.000 0.972 119 D CA 1.485 55.332 54.000 -0.254 0.000 0.835 119 D CB 0.220 40.907 40.800 -0.189 0.000 0.966 119 D HN 0.647 nan 8.370 nan 0.000 0.476 120 H N -1.097 117.971 119.070 -0.002 0.000 2.980 120 H HA 0.453 5.009 4.556 0.000 0.000 0.367 120 H C -0.780 174.533 175.328 -0.025 0.000 1.206 120 H CA -0.609 55.434 56.048 -0.010 0.000 1.126 120 H CB 2.210 31.968 29.762 -0.008 0.000 1.838 120 H HN -0.292 nan 8.280 nan 0.000 0.552 121 V N 3.142 123.122 119.914 0.110 0.000 2.588 121 V HA 0.371 4.491 4.120 0.000 0.000 0.304 121 V C 0.139 176.250 176.094 0.028 0.000 1.042 121 V CA -0.638 61.687 62.300 0.041 0.000 0.877 121 V CB 2.150 33.983 31.823 0.018 0.000 0.996 121 V HN 0.493 nan 8.190 nan 0.000 0.425 122 I N 3.025 123.595 120.570 -0.000 0.000 2.354 122 I HA 0.439 4.609 4.170 0.000 0.000 0.292 122 I C -0.001 176.107 176.117 -0.015 0.000 0.989 122 I CA -0.175 61.116 61.300 -0.016 0.000 1.188 122 I CB 2.036 40.014 38.000 -0.038 0.000 1.342 122 I HN 0.526 nan 8.210 nan 0.000 0.457 123 T N 5.685 120.232 114.554 -0.012 0.000 2.758 123 T HA 0.356 4.706 4.350 0.000 0.000 0.285 123 T C -0.064 174.629 174.700 -0.013 0.000 0.981 123 T CA -0.442 61.652 62.100 -0.011 0.000 0.965 123 T CB 1.368 70.233 68.868 -0.005 0.000 0.927 123 T HN 0.172 nan 8.240 nan 0.000 0.448 124 V N 5.048 124.953 119.914 -0.014 0.000 2.461 124 V HA 0.498 4.618 4.120 0.000 0.000 0.275 124 V C 0.476 176.564 176.094 -0.009 0.000 1.047 124 V CA -0.567 61.725 62.300 -0.013 0.000 0.955 124 V CB 0.815 32.630 31.823 -0.015 0.000 0.988 124 V HN 0.764 nan 8.190 nan 0.000 0.471 125 V N 1.891 121.800 119.914 -0.008 0.000 2.864 125 V HA 1.098 5.218 4.120 0.000 0.000 0.314 125 V C -0.265 175.825 176.094 -0.006 0.000 1.073 125 V CA -0.627 61.669 62.300 -0.006 0.000 0.956 125 V CB 1.754 33.575 31.823 -0.005 0.000 1.023 125 V HN 1.340 nan 8.190 nan 0.000 0.435 126 A N 1.914 124.731 122.820 -0.006 0.000 2.594 126 A HA 0.824 5.144 4.320 0.000 0.000 0.296 126 A C -0.242 177.339 177.584 -0.006 0.000 1.061 126 A CA -0.097 51.937 52.037 -0.006 0.000 0.689 126 A CB 1.220 20.216 19.000 -0.006 0.000 1.280 126 A HN 2.213 nan 8.150 nan 0.000 0.406 127 S N 0.863 116.559 115.700 -0.006 0.000 2.576 127 S HA 0.226 4.696 4.470 0.000 0.000 0.272 127 S C 1.178 175.774 174.600 -0.007 0.000 1.352 127 S CA 0.400 58.596 58.200 -0.006 0.000 1.021 127 S CB 0.743 63.940 63.200 -0.006 0.000 0.887 127 S HN 0.992 nan 8.310 nan 0.000 0.542 128 R N 0.826 121.321 120.500 -0.008 0.000 2.081 128 R HA -0.109 4.231 4.340 0.000 0.000 0.235 128 R C 2.138 178.433 176.300 -0.009 0.000 1.131 128 R CA 1.773 57.868 56.100 -0.009 0.000 0.960 128 R CB -0.622 29.672 30.300 -0.010 0.000 0.856 128 R HN 0.778 nan 8.270 nan 0.000 0.436 129 E N -0.429 119.766 120.200 -0.008 0.000 2.077 129 E HA -0.131 4.219 4.350 0.000 0.000 0.193 129 E C 2.009 178.604 176.600 -0.008 0.000 0.989 129 E CA 1.696 58.092 56.400 -0.008 0.000 0.800 129 E CB -0.643 29.052 29.700 -0.007 0.000 0.746 129 E HN 0.596 nan 8.360 nan 0.000 0.452 130 T N 0.721 115.271 114.554 -0.007 0.000 2.708 130 T HA -0.065 4.285 4.350 0.000 0.000 0.266 130 T C 1.988 176.683 174.700 -0.009 0.000 1.037 130 T CA 1.391 63.486 62.100 -0.007 0.000 1.146 130 T CB -0.346 68.518 68.868 -0.006 0.000 0.865 130 T HN 0.239 nan 8.240 nan 0.000 0.435 131 I N 0.776 121.340 120.570 -0.010 0.000 2.208 131 I HA -0.160 4.010 4.170 0.000 0.000 0.245 131 I C 2.203 178.312 176.117 -0.014 0.000 1.097 131 I CA 1.308 62.602 61.300 -0.012 0.000 1.363 131 I CB -0.393 37.600 38.000 -0.012 0.000 1.051 131 I HN 0.213 nan 8.210 nan 0.000 0.413 132 L N 0.193 121.408 121.223 -0.013 0.000 2.141 132 L HA -0.169 4.171 4.340 0.000 0.000 0.209 132 L C 2.360 179.223 176.870 -0.013 0.000 1.094 132 L CA 1.211 56.042 54.840 -0.014 0.000 0.763 132 L CB -0.484 41.567 42.059 -0.013 0.000 0.908 132 L HN 0.147 nan 8.230 nan 0.000 0.437 133 K N -0.121 120.273 120.400 -0.010 0.000 2.283 133 K HA -0.092 4.228 4.320 0.000 0.000 0.202 133 K C 2.172 178.767 176.600 -0.009 0.000 1.048 133 K CA 0.953 57.234 56.287 -0.009 0.000 0.948 133 K CB 0.052 32.547 32.500 -0.007 0.000 0.742 133 K HN 0.258 nan 8.250 nan 0.000 0.458 134 R N -0.278 120.215 120.500 -0.010 0.000 2.156 134 R HA 0.084 4.424 4.340 0.000 0.000 0.207 134 R C 0.485 176.777 176.300 -0.012 0.000 1.040 134 R CA 0.390 56.484 56.100 -0.010 0.000 1.013 134 R CB 0.207 30.501 30.300 -0.010 0.000 0.931 134 R HN 0.022 nan 8.270 nan 0.000 0.465 135 N N 0.125 118.815 118.700 -0.016 0.000 2.336 135 N HA 0.089 4.829 4.740 0.000 0.000 0.290 135 N C -0.066 175.429 175.510 -0.025 0.000 1.058 135 N CA -0.303 52.735 53.050 -0.020 0.000 0.865 135 N CB 1.608 40.081 38.487 -0.023 0.000 1.581 135 N HN -0.022 nan 8.380 nan 0.000 0.480 136 R N 2.089 122.573 120.500 -0.026 0.000 2.161 136 R HA 0.164 4.504 4.340 0.000 0.000 0.213 136 R C 0.754 177.031 176.300 -0.040 0.000 1.055 136 R CA 0.701 56.785 56.100 -0.027 0.000 0.996 136 R CB 0.183 30.470 30.300 -0.021 0.000 0.901 136 R HN 0.535 nan 8.270 nan 0.000 0.456 137 E N 1.358 121.525 120.200 -0.054 0.000 2.418 137 E HA -0.011 4.339 4.350 0.000 0.000 0.197 137 E C 1.800 178.337 176.600 -0.106 0.000 1.026 137 E CA 0.575 56.921 56.400 -0.090 0.000 0.862 137 E CB 0.116 29.750 29.700 -0.110 0.000 0.799 137 E HN 0.454 nan 8.360 nan 0.000 0.518 138 A N 1.582 124.360 122.820 -0.070 0.000 1.898 138 A HA -0.232 4.088 4.320 0.000 0.000 0.216 138 A C 1.892 179.446 177.584 -0.050 0.000 1.181 138 A CA 1.572 53.572 52.037 -0.061 0.000 0.620 138 A CB -0.346 18.631 19.000 -0.038 0.000 0.819 138 A HN 0.140 nan 8.150 nan 0.000 0.442 139 D N -0.456 119.921 120.400 -0.039 0.000 2.126 139 D HA -0.225 4.415 4.640 0.000 0.000 0.190 139 D C 2.120 178.408 176.300 -0.019 0.000 1.001 139 D CA 1.760 55.745 54.000 -0.026 0.000 0.841 139 D CB -0.199 40.589 40.800 -0.019 0.000 0.949 139 D HN 0.466 nan 8.370 nan 0.000 0.446 140 R N -0.531 119.949 120.500 -0.032 0.000 2.090 140 R HA 0.078 4.419 4.340 0.000 0.000 0.228 140 R C 2.305 178.622 176.300 0.028 0.000 1.110 140 R CA 0.884 56.984 56.100 -0.000 0.000 0.973 140 R CB 0.171 30.445 30.300 -0.043 0.000 0.869 140 R HN 0.114 nan 8.270 nan 0.000 0.440 141 R N -0.224 120.205 120.500 -0.119 0.000 2.223 141 R HA 0.093 4.433 4.340 0.000 0.000 0.198 141 R C 2.174 178.516 176.300 0.069 0.000 0.984 141 R CA 0.237 56.237 56.100 -0.168 0.000 1.018 141 R CB 0.034 30.045 30.300 -0.482 0.000 0.945 141 R HN 0.223 nan 8.270 nan 0.000 0.479 142 L N 1.532 122.768 121.223 0.022 0.000 2.079 142 L HA -0.222 4.118 4.340 0.000 0.000 0.210 142 L C 3.035 179.919 176.870 0.023 0.000 1.081 142 L CA 1.942 56.797 54.840 0.025 0.000 0.752 142 L CB -0.694 41.362 42.059 -0.005 0.000 0.896 142 L HN 0.248 nan 8.230 nan 0.000 0.433 143 K N 0.036 120.427 120.400 -0.016 0.000 2.211 143 K HA -0.173 4.148 4.320 0.000 0.000 0.204 143 K C 1.341 177.756 176.600 -0.308 0.000 1.047 143 K CA 1.729 57.896 56.287 -0.201 0.000 0.935 143 K CB -1.073 31.221 32.500 -0.342 0.000 0.728 143 K HN 0.342 nan 8.250 nan 0.000 0.452 144 F N 0.463 120.444 119.950 0.051 0.000 2.639 144 F HA 0.259 4.786 4.527 0.000 0.000 0.300 144 F C 1.411 177.258 175.800 0.079 0.000 1.109 144 F CA -0.019 58.038 58.000 0.096 0.000 1.335 144 F CB 0.823 39.945 39.000 0.203 0.000 1.014 144 F HN 0.188 nan 8.300 nan 0.000 0.537 145 Q N -0.671 119.221 119.800 0.153 0.000 2.084 145 Q HA 0.084 4.424 4.340 0.000 0.000 0.230 145 Q C 1.008 177.040 176.000 0.054 0.000 0.806 145 Q CA 0.001 55.869 55.803 0.107 0.000 1.083 145 Q CB 0.412 29.203 28.738 0.088 0.000 1.208 145 Q HN 0.414 nan 8.270 nan 0.000 0.462 146 E N 1.379 121.599 120.200 0.033 0.000 2.265 146 E HA -0.195 4.155 4.350 0.000 0.000 0.196 146 E C 1.154 177.767 176.600 0.021 0.000 0.996 146 E CA 1.453 57.861 56.400 0.013 0.000 0.832 146 E CB 0.151 29.846 29.700 -0.009 0.000 0.756 146 E HN 0.385 nan 8.360 nan 0.000 0.491 147 D N 0.375 120.797 120.400 0.036 0.000 2.349 147 D HA -0.084 4.556 4.640 0.000 0.000 0.224 147 D C 0.345 176.664 176.300 0.031 0.000 1.029 147 D CA 0.138 54.158 54.000 0.034 0.000 0.879 147 D CB -0.130 40.696 40.800 0.043 0.000 0.906 147 D HN 0.155 nan 8.370 nan 0.000 0.528 148 I N 2.265 122.855 120.570 0.032 0.000 2.243 148 I HA 0.106 4.276 4.170 0.000 0.000 0.297 148 I C 0.216 176.342 176.117 0.015 0.000 1.161 148 I CA -0.785 60.530 61.300 0.025 0.000 1.298 148 I CB 0.598 38.614 38.000 0.028 0.000 1.475 148 I HN -0.105 nan 8.210 nan 0.000 0.561 149 V N 3.916 123.837 119.914 0.012 0.000 2.834 149 V HA 0.628 4.748 4.120 0.000 0.000 0.313 149 V C -2.446 173.651 176.094 0.005 0.000 1.060 149 V CA -2.638 59.667 62.300 0.008 0.000 0.989 149 V CB 0.820 32.647 31.823 0.008 0.000 1.041 149 V HN 0.355 nan 8.190 nan 0.000 0.459 150 P HA 0.199 nan 4.420 nan 0.000 0.262 150 P C -0.812 176.490 177.300 0.004 0.000 1.182 150 P CA 0.383 63.484 63.100 0.002 0.000 0.761 150 P CB 0.194 31.895 31.700 0.001 0.000 0.795 151 Q N 2.382 122.184 119.800 0.003 0.000 2.416 151 Q HA 0.508 4.848 4.340 0.000 0.000 0.281 151 Q C 0.277 176.282 176.000 0.010 0.000 1.067 151 Q CA -0.287 55.520 55.803 0.006 0.000 0.809 151 Q CB 1.843 30.584 28.738 0.005 0.000 1.418 151 Q HN 0.595 nan 8.270 nan 0.000 0.411 152 G N 2.364 111.174 108.800 0.017 0.000 2.543 152 G HA2 -0.294 3.667 3.960 0.000 0.000 0.286 152 G HA3 -0.294 3.667 3.960 0.000 0.000 0.286 152 G C -0.398 174.513 174.900 0.018 0.000 1.153 152 G CA 0.149 45.267 45.100 0.029 0.000 0.968 152 G HN 0.718 nan 8.290 nan 0.000 0.544 153 I N 1.219 121.795 120.570 0.010 0.000 2.312 153 I HA 0.456 4.626 4.170 0.000 0.000 0.290 153 I C 0.420 176.531 176.117 -0.011 0.000 1.008 153 I CA -0.686 60.610 61.300 -0.007 0.000 1.226 153 I CB 1.719 39.703 38.000 -0.026 0.000 1.371 153 I HN 0.332 nan 8.210 nan 0.000 0.468 154 V N 7.587 127.496 119.914 -0.009 0.000 2.461 154 V HA 0.213 4.333 4.120 0.000 0.000 0.275 154 V C 0.130 176.215 176.094 -0.014 0.000 1.047 154 V CA -0.473 61.822 62.300 -0.010 0.000 0.955 154 V CB 1.410 33.230 31.823 -0.006 0.000 0.988 154 V HN 0.399 nan 8.190 nan 0.000 0.471 155 V N 5.146 125.051 119.914 -0.015 0.000 2.304 155 V HA 0.562 4.683 4.120 0.000 0.000 0.278 155 V C 0.532 176.618 176.094 -0.012 0.000 1.018 155 V CA -0.635 61.655 62.300 -0.017 0.000 0.814 155 V CB 1.399 33.209 31.823 -0.023 0.000 1.021 155 V HN 0.967 nan 8.190 nan 0.000 0.440 156 A N 3.824 126.638 122.820 -0.009 0.000 2.409 156 A HA 0.499 4.819 4.320 0.000 0.000 0.262 156 A C 0.406 177.986 177.584 -0.007 0.000 1.113 156 A CA -0.058 51.975 52.037 -0.007 0.000 0.790 156 A CB -0.036 18.961 19.000 -0.005 0.000 1.046 156 A HN 0.772 nan 8.150 nan 0.000 0.496 157 N N 2.061 120.758 118.700 -0.006 0.000 2.818 157 N HA 0.157 4.897 4.740 0.000 0.000 0.301 157 N C -0.508 174.999 175.510 -0.005 0.000 1.821 157 N CA -0.266 52.781 53.050 -0.005 0.000 0.930 157 N CB 0.102 38.585 38.487 -0.007 0.000 1.263 157 N HN 0.592 nan 8.380 nan 0.000 0.487 158 N N -0.768 117.930 118.700 -0.004 0.000 2.200 158 N HA 0.078 4.818 4.740 0.000 0.000 0.224 158 N C -0.150 175.358 175.510 -0.003 0.000 1.179 158 N CA 0.039 53.087 53.050 -0.004 0.000 0.877 158 N CB 0.930 39.415 38.487 -0.004 0.000 1.072 158 N HN 0.371 nan 8.380 nan 0.000 0.519 159 S N -0.375 115.324 115.700 -0.002 0.000 4.413 159 S HA 0.319 4.789 4.470 0.000 0.000 0.213 159 S C 0.085 174.684 174.600 -0.000 0.000 1.104 159 S CA -0.086 58.114 58.200 -0.001 0.000 1.790 159 S CB 0.063 63.263 63.200 -0.000 0.000 0.973 159 S HN 0.178 nan 8.310 nan 0.000 0.757 160 T N 0.843 115.397 114.554 0.001 0.000 2.902 160 T HA 0.467 4.817 4.350 0.000 0.000 0.280 160 T C 1.184 175.886 174.700 0.003 0.000 0.992 160 T CA -0.355 61.746 62.100 0.002 0.000 1.015 160 T CB 0.798 69.667 68.868 0.003 0.000 1.044 160 T HN 0.397 nan 8.240 nan 0.000 0.520 161 L N 0.540 121.765 121.223 0.003 0.000 2.046 161 L HA 0.011 4.351 4.340 0.000 0.000 0.208 161 L C 2.617 179.492 176.870 0.009 0.000 1.077 161 L CA 1.919 56.763 54.840 0.005 0.000 0.747 161 L CB -1.154 40.908 42.059 0.005 0.000 0.896 161 L HN 0.975 nan 8.230 nan 0.000 0.432 162 E N -0.809 119.396 120.200 0.009 0.000 2.110 162 E HA -0.250 4.100 4.350 0.000 0.000 0.193 162 E C 1.557 178.165 176.600 0.013 0.000 0.988 162 E CA 1.477 57.884 56.400 0.012 0.000 0.804 162 E CB -0.023 29.682 29.700 0.009 0.000 0.745 162 E HN 0.543 nan 8.360 nan 0.000 0.458 163 D N 0.636 121.041 120.400 0.009 0.000 2.144 163 D HA -0.148 4.492 4.640 0.000 0.000 0.200 163 D C 2.021 178.326 176.300 0.009 0.000 0.978 163 D CA 0.531 54.536 54.000 0.009 0.000 0.833 163 D CB -0.215 40.588 40.800 0.005 0.000 0.961 163 D HN 0.202 nan 8.370 nan 0.000 0.470 164 L N 1.256 122.484 121.223 0.008 0.000 2.093 164 L HA -0.121 4.219 4.340 0.000 0.000 0.208 164 L C 1.904 178.783 176.870 0.016 0.000 1.085 164 L CA 1.669 56.513 54.840 0.007 0.000 0.755 164 L CB -0.282 41.779 42.059 0.004 0.000 0.904 164 L HN -0.073 nan 8.230 nan 0.000 0.435 165 E N -0.982 119.233 120.200 0.025 0.000 2.077 165 E HA -0.228 4.122 4.350 0.000 0.000 0.193 165 E C 2.258 178.889 176.600 0.051 0.000 0.989 165 E CA 1.567 57.993 56.400 0.044 0.000 0.800 165 E CB -0.019 29.706 29.700 0.042 0.000 0.746 165 E HN 0.241 nan 8.360 nan 0.000 0.452 166 K N 0.654 121.075 120.400 0.036 0.000 2.026 166 K HA -0.139 4.181 4.320 0.000 0.000 0.208 166 K C 1.998 178.614 176.600 0.027 0.000 1.048 166 K CA 1.418 57.726 56.287 0.034 0.000 0.929 166 K CB -0.244 32.270 32.500 0.023 0.000 0.713 166 K HN 0.174 nan 8.250 nan 0.000 0.439 167 K N -0.043 120.365 120.400 0.014 0.000 2.097 167 K HA -0.025 4.295 4.320 0.000 0.000 0.205 167 K C 2.128 178.720 176.600 -0.013 0.000 1.050 167 K CA 1.344 57.631 56.287 -0.000 0.000 0.938 167 K CB -0.290 32.206 32.500 -0.006 0.000 0.718 167 K HN 0.036 nan 8.250 nan 0.000 0.442 168 V N 1.732 121.640 119.914 -0.010 0.000 2.343 168 V HA -0.240 3.880 4.120 0.000 0.000 0.247 168 V C 2.319 178.373 176.094 -0.066 0.000 1.051 168 V CA 1.758 64.030 62.300 -0.047 0.000 1.036 168 V CB -0.356 31.455 31.823 -0.021 0.000 0.654 168 V HN 0.397 nan 8.190 nan 0.000 0.451 169 E N 0.221 120.445 120.200 0.039 0.000 2.077 169 E HA -0.225 4.125 4.350 0.000 0.000 0.193 169 E C 2.314 178.936 176.600 0.036 0.000 0.989 169 E CA 1.637 58.101 56.400 0.106 0.000 0.800 169 E CB 0.010 29.812 29.700 0.170 0.000 0.746 169 E HN 0.596 nan 8.360 nan 0.000 0.452 170 E N -0.405 119.804 120.200 0.016 0.000 2.110 170 E HA -0.092 4.258 4.350 0.000 0.000 0.193 170 E C 1.155 177.739 176.600 -0.027 0.000 0.988 170 E CA 0.743 57.145 56.400 0.003 0.000 0.804 170 E CB -0.272 29.429 29.700 0.001 0.000 0.745 170 E HN 0.183 nan 8.360 nan 0.000 0.458 174 L N 1.329 122.544 121.223 -0.013 0.000 2.056 174 L HA -0.016 4.324 4.340 0.000 0.000 0.207 174 L C 2.336 179.175 176.870 -0.051 0.000 1.078 174 L CA 2.139 56.954 54.840 -0.041 0.000 0.749 174 L CB 0.337 42.349 42.059 -0.079 0.000 0.901 174 L HN 0.504 nan 8.230 nan 0.000 0.433 175 V N -5.515 114.363 119.914 -0.059 0.000 3.578 175 V HA 0.159 4.279 4.120 0.000 0.000 0.290 175 V C 0.084 176.289 176.094 0.184 0.000 1.376 175 V CA -0.537 61.715 62.300 -0.080 0.000 1.083 175 V CB 0.268 31.857 31.823 -0.390 0.000 0.911 175 V HN 0.470 nan 8.190 nan 0.000 0.433 176 W N 0.000 121.272 121.300 -0.047 0.000 2.388 176 W HA 0.000 4.660 4.660 0.000 0.000 0.303 176 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 176 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535