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 1khy_1_C DATA FIRST_RESID 4 DATA SEQUENCE DRLTNKFQLA LADAQSLALG HDNQFIEPLH LXSALLNQEG GSVSPLLTSA DATA SEQUENCE GINAGQLRTD INQALNRLPQ VXXXXXDVQP SQDLVRVLNL CDKLAQKRGD DATA SEQUENCE NFISSELFVL AALESRGTLA DILKAAGATT ANITQAIEQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.323 176.300 0.038 0.000 2.045 4 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 4 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 5 R N 0.841 121.349 120.500 0.014 0.000 2.509 5 R HA 0.379 4.717 4.340 -0.003 0.000 0.300 5 R C 0.117 176.520 176.300 0.172 0.000 0.985 5 R CA -0.013 56.116 56.100 0.048 0.000 1.092 5 R CB 0.306 30.554 30.300 -0.086 0.000 1.237 5 R HN 0.076 nan 8.270 nan 0.000 0.546 6 L N 1.220 122.488 121.223 0.076 0.000 2.439 6 L HA 0.270 4.608 4.340 -0.003 0.000 0.261 6 L C 0.851 177.816 176.870 0.159 0.000 1.153 6 L CA -0.641 54.216 54.840 0.027 0.000 0.808 6 L CB 1.221 43.084 42.059 -0.326 0.000 1.126 6 L HN 0.169 nan 8.230 nan 0.000 0.460 7 T N -2.023 112.652 114.554 0.201 0.000 2.802 7 T HA 0.032 4.380 4.350 -0.003 0.000 0.305 7 T C 0.892 175.633 174.700 0.068 0.000 1.053 7 T CA -0.430 61.725 62.100 0.092 0.000 1.058 7 T CB 0.525 69.464 68.868 0.119 0.000 0.988 7 T HN 0.531 nan 8.240 nan 0.000 0.539 8 N N 0.805 119.500 118.700 -0.009 0.000 2.069 8 N HA -0.092 4.646 4.740 -0.003 0.000 0.191 8 N C 1.908 177.443 175.510 0.042 0.000 1.031 8 N CA 1.166 54.217 53.050 0.000 0.000 0.852 8 N CB -0.186 38.281 38.487 -0.034 0.000 1.018 8 N HN 0.506 nan 8.380 nan 0.000 0.423 9 K N 0.389 120.818 120.400 0.050 0.000 2.032 9 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 9 K C 2.006 178.680 176.600 0.124 0.000 1.048 9 K CA 0.974 57.295 56.287 0.057 0.000 0.927 9 K CB -0.915 31.603 32.500 0.029 0.000 0.712 9 K HN 0.313 nan 8.250 nan 0.000 0.441 10 F N 2.337 122.272 119.950 -0.026 0.000 2.126 10 F HA -0.291 4.234 4.527 -0.003 0.000 0.299 10 F C 2.553 178.326 175.800 -0.045 0.000 1.096 10 F CA 1.083 59.060 58.000 -0.039 0.000 1.255 10 F CB 0.146 39.138 39.000 -0.014 0.000 0.997 10 F HN 0.178 nan 8.300 nan 0.000 0.479 11 Q N 0.415 120.309 119.800 0.156 0.000 2.096 11 Q HA -0.238 4.100 4.340 -0.003 0.000 0.204 11 Q C 2.253 178.281 176.000 0.046 0.000 0.982 11 Q CA 1.817 57.639 55.803 0.031 0.000 0.850 11 Q CB -0.280 28.460 28.738 0.004 0.000 0.901 11 Q HN 0.519 nan 8.270 nan 0.000 0.422 12 L N 0.024 121.280 121.223 0.056 0.000 2.046 12 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 12 L C 2.530 179.424 176.870 0.040 0.000 1.077 12 L CA 0.898 55.758 54.840 0.035 0.000 0.747 12 L CB -0.642 41.433 42.059 0.025 0.000 0.896 12 L HN 0.204 nan 8.230 nan 0.000 0.432 13 A N -0.040 122.820 122.820 0.067 0.000 1.933 13 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 13 A C 2.307 179.920 177.584 0.048 0.000 1.175 13 A CA 1.318 53.383 52.037 0.047 0.000 0.628 13 A CB -0.633 18.382 19.000 0.025 0.000 0.814 13 A HN 0.356 nan 8.150 nan 0.000 0.444 14 L N -0.882 120.387 121.223 0.076 0.000 2.046 14 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 14 L C 3.041 179.917 176.870 0.010 0.000 1.077 14 L CA 1.167 56.027 54.840 0.033 0.000 0.747 14 L CB -0.400 41.654 42.059 -0.009 0.000 0.896 14 L HN 0.464 nan 8.230 nan 0.000 0.432 15 A N -0.405 122.419 122.820 0.007 0.000 1.902 15 A HA -0.242 4.077 4.320 -0.003 0.000 0.217 15 A C 1.836 179.416 177.584 -0.006 0.000 1.181 15 A CA 1.950 53.984 52.037 -0.004 0.000 0.623 15 A CB -0.526 18.472 19.000 -0.004 0.000 0.818 15 A HN 0.397 nan 8.150 nan 0.000 0.443 16 D N 0.177 120.579 120.400 0.004 0.000 2.117 16 D HA -0.058 4.580 4.640 -0.003 0.000 0.197 16 D C 2.241 178.546 176.300 0.008 0.000 0.987 16 D CA 1.532 55.535 54.000 0.005 0.000 0.829 16 D CB -0.505 40.302 40.800 0.013 0.000 0.961 16 D HN 0.415 nan 8.370 nan 0.000 0.460 17 A N 0.807 123.638 122.820 0.020 0.000 1.908 17 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 17 A C 2.144 179.702 177.584 -0.043 0.000 1.181 17 A CA 2.024 54.085 52.037 0.039 0.000 0.627 17 A CB -0.789 18.251 19.000 0.066 0.000 0.818 17 A HN 0.287 nan 8.150 nan 0.000 0.445 18 Q N 0.315 120.087 119.800 -0.047 0.000 2.061 18 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 18 Q C 2.261 178.201 176.000 -0.101 0.000 0.984 18 Q CA 2.556 58.310 55.803 -0.082 0.000 0.846 18 Q CB -0.243 28.466 28.738 -0.047 0.000 0.902 18 Q HN 0.789 nan 8.270 nan 0.000 0.421 19 S N -0.026 115.636 115.700 -0.065 0.000 2.399 19 S HA -0.122 4.347 4.470 -0.003 0.000 0.231 19 S C 1.956 176.513 174.600 -0.073 0.000 1.022 19 S CA 0.917 59.080 58.200 -0.062 0.000 0.983 19 S CB -0.469 62.707 63.200 -0.040 0.000 0.803 19 S HN 0.431 nan 8.310 nan 0.000 0.480 20 L N 1.193 122.382 121.223 -0.057 0.000 2.027 20 L HA 0.002 4.340 4.340 -0.003 0.000 0.206 20 L C 3.246 180.090 176.870 -0.042 0.000 1.074 20 L CA 1.198 56.037 54.840 -0.001 0.000 0.745 20 L CB -0.907 41.230 42.059 0.131 0.000 0.898 20 L HN 0.469 nan 8.230 nan 0.000 0.433 21 A N 0.086 122.708 122.820 -0.330 0.000 1.877 21 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 21 A C 2.202 179.709 177.584 -0.128 0.000 1.186 21 A CA 1.728 53.485 52.037 -0.467 0.000 0.620 21 A CB -0.762 17.795 19.000 -0.738 0.000 0.822 21 A HN 0.327 nan 8.150 nan 0.000 0.443 22 L N 0.298 121.446 121.223 -0.126 0.000 2.042 22 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 22 L C 2.261 179.092 176.870 -0.065 0.000 1.076 22 L CA 2.358 57.149 54.840 -0.082 0.000 0.749 22 L CB -1.012 41.000 42.059 -0.079 0.000 0.893 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 G N -2.454 106.288 108.800 -0.098 0.000 2.625 23 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.214 23 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.214 23 G C 1.148 175.921 174.900 -0.210 0.000 1.132 23 G CA 0.555 45.560 45.100 -0.158 0.000 0.782 23 G HN 0.582 nan 8.290 nan 0.000 0.538 24 H N -0.292 118.784 119.070 0.011 0.000 2.893 24 H HA 0.129 4.685 4.556 -0.001 0.000 0.270 24 H C 0.317 175.659 175.328 0.023 0.000 1.095 24 H CA -0.048 56.020 56.048 0.034 0.000 1.186 24 H CB 0.821 30.633 29.762 0.082 0.000 1.562 24 H HN 0.152 nan 8.280 nan 0.000 0.536 25 D N 1.274 121.727 120.400 0.089 0.000 2.772 25 D HA -0.165 4.473 4.640 -0.003 0.000 0.233 25 D C -0.341 175.991 176.300 0.052 0.000 1.143 25 D CA 0.445 54.470 54.000 0.042 0.000 0.700 25 D CB -1.333 39.488 40.800 0.035 0.000 1.076 25 D HN 0.370 nan 8.370 nan 0.000 0.430 26 N N 0.447 119.194 118.700 0.079 0.000 2.529 26 N HA 0.124 4.862 4.740 -0.003 0.000 0.278 26 N C 1.490 176.997 175.510 -0.006 0.000 1.146 26 N CA -0.066 53.044 53.050 0.101 0.000 0.980 26 N CB 0.779 39.401 38.487 0.226 0.000 1.124 26 N HN 0.264 nan 8.380 nan 0.000 0.458 27 Q N 0.580 120.350 119.800 -0.050 0.000 2.389 27 Q HA 0.128 4.466 4.340 -0.003 0.000 0.204 27 Q C -0.461 175.134 176.000 -0.674 0.000 0.944 27 Q CA 0.923 56.507 55.803 -0.365 0.000 0.908 27 Q CB 0.242 28.704 28.738 -0.461 0.000 1.002 27 Q HN 0.483 nan 8.270 nan 0.000 0.493 28 F N -0.631 119.353 119.950 0.057 0.000 2.613 28 F HA 0.429 4.954 4.527 -0.004 0.000 0.314 28 F C -0.382 175.470 175.800 0.086 0.000 1.075 28 F CA -1.242 56.793 58.000 0.058 0.000 0.945 28 F CB 1.273 40.315 39.000 0.070 0.000 1.310 28 F HN -0.242 nan 8.300 nan 0.000 0.467 29 I N 2.625 123.353 120.570 0.264 0.000 2.337 29 I HA 0.226 4.395 4.170 -0.003 0.000 0.291 29 I C -0.116 176.212 176.117 0.351 0.000 1.046 29 I CA -0.290 61.140 61.300 0.217 0.000 1.324 29 I CB 0.412 38.475 38.000 0.105 0.000 1.409 29 I HN 0.445 nan 8.210 nan 0.000 0.494 30 E N 7.590 128.124 120.200 0.556 0.000 2.232 30 E HA 0.296 4.644 4.350 -0.003 0.000 0.265 30 E C -1.816 174.922 176.600 0.230 0.000 1.001 30 E CA -2.007 54.560 56.400 0.280 0.000 0.870 30 E CB 0.908 30.682 29.700 0.123 0.000 1.175 30 E HN 0.237 nan 8.360 nan 0.000 0.407 31 P HA -0.088 nan 4.420 nan 0.000 0.218 31 P C 1.418 178.884 177.300 0.276 0.000 1.148 31 P CA 1.020 64.309 63.100 0.315 0.000 0.822 31 P CB 0.237 32.075 31.700 0.230 0.000 0.784 32 L N -1.585 119.694 121.223 0.092 0.000 2.042 32 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 32 L C 2.641 179.515 176.870 0.007 0.000 1.076 32 L CA 1.484 56.324 54.840 -0.001 0.000 0.749 32 L CB -0.975 40.995 42.059 -0.148 0.000 0.893 32 L HN 0.186 nan 8.230 nan 0.000 0.432 33 H N -0.682 118.454 119.070 0.110 0.000 2.353 33 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 33 H C 1.140 176.506 175.328 0.062 0.000 1.090 33 H CA 0.678 56.779 56.048 0.088 0.000 1.327 33 H CB -0.269 29.546 29.762 0.087 0.000 1.383 33 H HN 0.098 nan 8.280 nan 0.000 0.508 37 A N 2.246 125.098 122.820 0.054 0.000 1.877 37 A HA 0.165 4.483 4.320 -0.003 0.000 0.216 37 A C 1.934 179.519 177.584 0.002 0.000 1.186 37 A CA 1.694 53.748 52.037 0.029 0.000 0.620 37 A CB -0.954 18.061 19.000 0.025 0.000 0.822 37 A HN 0.562 nan 8.150 nan 0.000 0.443 38 L N -0.692 120.517 121.223 -0.023 0.000 2.093 38 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 38 L C 2.518 179.380 176.870 -0.014 0.000 1.085 38 L CA 0.826 55.638 54.840 -0.048 0.000 0.755 38 L CB -0.424 41.576 42.059 -0.098 0.000 0.904 38 L HN 0.371 nan 8.230 nan 0.000 0.435 39 L N -0.331 120.899 121.223 0.012 0.000 2.093 39 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 39 L C 1.632 178.509 176.870 0.012 0.000 1.085 39 L CA 0.961 55.810 54.840 0.016 0.000 0.755 39 L CB -0.358 41.718 42.059 0.028 0.000 0.904 39 L HN 0.395 nan 8.230 nan 0.000 0.435 40 N N -0.198 118.511 118.700 0.015 0.000 2.322 40 N HA -0.031 4.707 4.740 -0.003 0.000 0.194 40 N C 0.364 175.878 175.510 0.007 0.000 1.126 40 N CA 0.145 53.203 53.050 0.013 0.000 0.845 40 N CB 0.322 38.821 38.487 0.021 0.000 0.976 40 N HN 0.399 nan 8.380 nan 0.000 0.475 41 Q N 1.764 121.564 119.800 0.001 0.000 2.307 41 Q HA 0.036 4.374 4.340 -0.003 0.000 0.259 41 Q C -0.485 175.513 176.000 -0.004 0.000 0.998 41 Q CA -0.438 55.363 55.803 -0.003 0.000 0.923 41 Q CB 0.644 29.376 28.738 -0.010 0.000 1.196 41 Q HN -0.027 nan 8.270 nan 0.000 0.416 42 E N 3.160 123.359 120.200 -0.002 0.000 2.480 42 E HA 0.100 4.449 4.350 -0.003 0.000 0.258 42 E C 0.626 177.223 176.600 -0.005 0.000 0.984 42 E CA 1.528 57.927 56.400 -0.002 0.000 0.930 42 E CB 0.096 29.796 29.700 -0.002 0.000 0.936 42 E HN 0.809 nan 8.360 nan 0.000 0.466 43 G N 2.871 111.668 108.800 -0.005 0.000 2.148 43 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.254 43 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.254 43 G C 0.534 175.428 174.900 -0.010 0.000 0.981 43 G CA 0.073 45.169 45.100 -0.007 0.000 0.670 43 G HN 0.902 nan 8.290 nan 0.000 0.528 44 G N -0.182 108.611 108.800 -0.012 0.000 2.503 44 G HA2 0.562 4.520 3.960 -0.003 0.000 0.257 44 G HA3 0.562 4.520 3.960 -0.003 0.000 0.257 44 G C 1.152 176.040 174.900 -0.019 0.000 1.214 44 G CA 0.883 45.971 45.100 -0.020 0.000 0.839 44 G HN 1.254 nan 8.290 nan 0.000 0.559 45 S N 0.262 115.947 115.700 -0.025 0.000 2.496 45 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 45 S C 2.093 176.681 174.600 -0.019 0.000 0.996 45 S CA 0.742 58.931 58.200 -0.018 0.000 0.927 45 S CB 0.118 63.308 63.200 -0.015 0.000 0.774 45 S HN 0.272 nan 8.310 nan 0.000 0.524 46 V N 2.260 122.158 119.914 -0.027 0.000 2.407 46 V HA -0.153 3.965 4.120 -0.003 0.000 0.248 46 V C 2.793 178.883 176.094 -0.007 0.000 1.055 46 V CA 2.049 64.338 62.300 -0.017 0.000 1.049 46 V CB -1.247 30.566 31.823 -0.017 0.000 0.662 46 V HN 0.537 nan 8.190 nan 0.000 0.455 47 S N 0.343 116.038 115.700 -0.007 0.000 2.353 47 S HA -0.130 4.338 4.470 -0.003 0.000 0.222 47 S C 0.057 174.655 174.600 -0.003 0.000 1.035 47 S CA 2.111 60.309 58.200 -0.003 0.000 1.025 47 S CB -1.395 61.803 63.200 -0.003 0.000 0.902 47 S HN 0.511 nan 8.310 nan 0.000 0.440 48 P HA -0.019 nan 4.420 nan 0.000 0.217 48 P C 1.642 178.940 177.300 -0.003 0.000 1.150 48 P CA 0.494 63.592 63.100 -0.003 0.000 0.832 48 P CB -0.063 31.635 31.700 -0.003 0.000 0.787 49 L N -0.624 120.597 121.223 -0.004 0.000 1.989 49 L HA -0.180 4.159 4.340 -0.003 0.000 0.211 49 L C 2.128 178.995 176.870 -0.005 0.000 1.071 49 L CA 1.952 56.790 54.840 -0.004 0.000 0.749 49 L CB -1.411 40.644 42.059 -0.006 0.000 0.890 49 L HN -0.138 nan 8.230 nan 0.000 0.431 50 L N -1.034 120.186 121.223 -0.004 0.000 2.017 50 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 50 L C 2.426 179.294 176.870 -0.004 0.000 1.073 50 L CA 1.846 56.683 54.840 -0.005 0.000 0.745 50 L CB -1.329 40.728 42.059 -0.003 0.000 0.894 50 L HN 0.315 nan 8.230 nan 0.000 0.432 51 T N -1.097 113.455 114.554 -0.003 0.000 2.684 51 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 51 T C 2.173 176.872 174.700 -0.003 0.000 1.036 51 T CA 1.857 63.956 62.100 -0.002 0.000 1.148 51 T CB -0.257 68.610 68.868 -0.002 0.000 0.863 51 T HN 0.308 nan 8.240 nan 0.000 0.436 52 S N 0.993 116.692 115.700 -0.003 0.000 2.370 52 S HA -0.076 4.393 4.470 -0.003 0.000 0.226 52 S C 2.236 176.834 174.600 -0.004 0.000 1.033 52 S CA 1.297 59.495 58.200 -0.003 0.000 1.011 52 S CB -0.484 62.715 63.200 -0.002 0.000 0.852 52 S HN 0.533 nan 8.310 nan 0.000 0.457 53 A N -0.279 122.538 122.820 -0.005 0.000 2.209 53 A HA 0.423 4.741 4.320 -0.003 0.000 0.212 53 A C 1.665 179.245 177.584 -0.006 0.000 1.158 53 A CA 1.067 53.100 52.037 -0.006 0.000 0.742 53 A CB -1.133 17.862 19.000 -0.009 0.000 0.790 53 A HN 1.459 nan 8.150 nan 0.000 0.472 54 G N -0.938 107.859 108.800 -0.005 0.000 2.149 54 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.235 54 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.235 54 G C -0.013 174.883 174.900 -0.005 0.000 1.018 54 G CA 0.211 45.309 45.100 -0.005 0.000 0.728 54 G HN 0.486 nan 8.290 nan 0.000 0.508 55 I N 0.484 121.050 120.570 -0.006 0.000 2.365 55 I HA 0.192 4.360 4.170 -0.003 0.000 0.291 55 I C 0.606 176.721 176.117 -0.004 0.000 1.004 55 I CA -0.884 60.412 61.300 -0.006 0.000 1.311 55 I CB 1.204 39.199 38.000 -0.008 0.000 1.401 55 I HN 0.121 nan 8.210 nan 0.000 0.491 56 N N 5.212 123.910 118.700 -0.004 0.000 2.421 56 N HA 0.167 4.905 4.740 -0.003 0.000 0.260 56 N C 0.867 176.376 175.510 -0.001 0.000 1.173 56 N CA 0.134 53.182 53.050 -0.002 0.000 0.960 56 N CB 1.136 39.622 38.487 -0.002 0.000 1.273 56 N HN 0.732 nan 8.380 nan 0.000 0.497 57 A N 3.310 126.131 122.820 0.000 0.000 1.940 57 A HA -0.101 4.218 4.320 -0.003 0.000 0.219 57 A C 2.045 179.632 177.584 0.004 0.000 1.176 57 A CA 1.831 53.869 52.037 0.003 0.000 0.631 57 A CB -1.151 17.851 19.000 0.003 0.000 0.814 57 A HN 0.687 nan 8.150 nan 0.000 0.446 58 G N -1.156 107.646 108.800 0.003 0.000 2.418 58 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 58 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 58 G C 1.632 176.535 174.900 0.004 0.000 1.158 58 G CA 1.347 46.449 45.100 0.004 0.000 0.771 58 G HN 0.548 nan 8.290 nan 0.000 0.545 59 Q N -0.389 119.412 119.800 0.002 0.000 2.123 59 Q HA 0.074 4.412 4.340 -0.003 0.000 0.199 59 Q C 2.334 178.334 176.000 -0.000 0.000 0.966 59 Q CA 0.749 56.552 55.803 0.000 0.000 0.845 59 Q CB -0.430 28.307 28.738 -0.002 0.000 0.907 59 Q HN 0.377 nan 8.270 nan 0.000 0.439 60 L N 0.505 121.729 121.223 0.001 0.000 2.046 60 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 60 L C 2.343 179.216 176.870 0.005 0.000 1.077 60 L CA 2.033 56.874 54.840 0.001 0.000 0.747 60 L CB -0.621 41.439 42.059 0.002 0.000 0.896 60 L HN 0.227 nan 8.230 nan 0.000 0.432 61 R N -1.284 119.222 120.500 0.009 0.000 2.091 61 R HA -0.170 4.169 4.340 -0.003 0.000 0.238 61 R C 2.028 178.334 176.300 0.010 0.000 1.136 61 R CA 2.097 58.205 56.100 0.013 0.000 0.959 61 R CB -0.478 29.831 30.300 0.015 0.000 0.856 61 R HN 0.431 nan 8.270 nan 0.000 0.437 62 T N 1.159 115.717 114.554 0.007 0.000 2.708 62 T HA -0.121 4.228 4.350 -0.003 0.000 0.266 62 T C 1.149 175.849 174.700 -0.001 0.000 1.037 62 T CA 1.625 63.727 62.100 0.004 0.000 1.146 62 T CB -0.346 68.524 68.868 0.003 0.000 0.865 62 T HN 0.358 nan 8.240 nan 0.000 0.435 63 D N 0.901 121.299 120.400 -0.003 0.000 2.144 63 D HA 0.002 4.640 4.640 -0.003 0.000 0.199 63 D C 2.088 178.381 176.300 -0.012 0.000 0.984 63 D CA 0.708 54.703 54.000 -0.008 0.000 0.834 63 D CB -0.325 40.470 40.800 -0.009 0.000 0.955 63 D HN 0.374 nan 8.370 nan 0.000 0.465 64 I N 1.223 121.789 120.570 -0.006 0.000 2.252 64 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 64 I C 1.954 178.061 176.117 -0.017 0.000 1.102 64 I CA 0.754 62.049 61.300 -0.009 0.000 1.385 64 I CB -0.204 37.800 38.000 0.008 0.000 1.064 64 I HN -0.057 nan 8.210 nan 0.000 0.414 65 N N 0.775 119.472 118.700 -0.005 0.000 2.166 65 N HA -0.192 4.547 4.740 -0.003 0.000 0.186 65 N C 1.833 177.326 175.510 -0.028 0.000 1.019 65 N CA 1.231 54.278 53.050 -0.006 0.000 0.856 65 N CB -0.315 38.180 38.487 0.014 0.000 0.993 65 N HN 0.500 nan 8.380 nan 0.000 0.426 66 Q N 0.495 120.282 119.800 -0.022 0.000 2.084 66 Q HA 0.024 4.362 4.340 -0.003 0.000 0.202 66 Q C 2.121 178.096 176.000 -0.042 0.000 0.978 66 Q CA 1.496 57.282 55.803 -0.028 0.000 0.844 66 Q CB -0.142 28.585 28.738 -0.018 0.000 0.898 66 Q HN 0.389 nan 8.270 nan 0.000 0.426 67 A N 0.886 123.680 122.820 -0.044 0.000 1.902 67 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 67 A C 2.077 179.610 177.584 -0.084 0.000 1.181 67 A CA 0.977 52.982 52.037 -0.054 0.000 0.623 67 A CB -0.667 18.303 19.000 -0.049 0.000 0.818 67 A HN 0.282 nan 8.150 nan 0.000 0.443 68 L N -0.413 120.746 121.223 -0.107 0.000 2.042 68 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 68 L C 2.488 179.244 176.870 -0.190 0.000 1.076 68 L CA 1.800 56.539 54.840 -0.167 0.000 0.749 68 L CB -0.552 41.416 42.059 -0.151 0.000 0.893 68 L HN 0.553 nan 8.230 nan 0.000 0.432 69 N N 0.236 118.840 118.700 -0.160 0.000 2.364 69 N HA -0.176 4.562 4.740 -0.003 0.000 0.183 69 N C 1.806 177.263 175.510 -0.088 0.000 1.022 69 N CA 1.075 54.038 53.050 -0.145 0.000 0.883 69 N CB 0.077 38.513 38.487 -0.085 0.000 0.965 69 N HN 0.169 nan 8.380 nan 0.000 0.438 70 R N -0.627 119.832 120.500 -0.068 0.000 2.240 70 R HA 0.156 4.495 4.340 -0.003 0.000 0.203 70 R C 0.108 176.392 176.300 -0.027 0.000 1.011 70 R CA -0.036 56.041 56.100 -0.039 0.000 1.007 70 R CB 0.052 30.332 30.300 -0.032 0.000 0.911 70 R HN 0.228 nan 8.270 nan 0.000 0.468 71 L N 2.479 123.680 121.223 -0.038 0.000 2.456 71 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 71 L C -2.014 174.872 176.870 0.027 0.000 1.189 71 L CA -1.822 53.021 54.840 0.004 0.000 0.846 71 L CB 0.075 42.143 42.059 0.015 0.000 1.111 71 L HN -0.228 nan 8.230 nan 0.000 0.475 72 P HA 0.067 nan 4.420 nan 0.000 0.268 72 P C -1.186 176.153 177.300 0.066 0.000 1.204 72 P CA 0.005 63.139 63.100 0.057 0.000 0.768 72 P CB 0.487 32.230 31.700 0.073 0.000 0.842 73 Q N 1.868 121.699 119.800 0.051 0.000 2.312 73 Q HA 0.515 4.854 4.340 -0.003 0.000 0.263 73 Q C -0.392 175.633 176.000 0.041 0.000 0.995 73 Q CA -1.033 54.804 55.803 0.057 0.000 0.853 73 Q CB 1.723 30.498 28.738 0.063 0.000 1.300 73 Q HN 0.140 nan 8.270 nan 0.000 0.448 81 V N 0.988 120.854 119.914 -0.080 0.000 2.975 81 V HA 0.812 4.931 4.120 -0.003 0.000 0.318 81 V C -0.349 175.716 176.094 -0.047 0.000 1.077 81 V CA -0.598 61.641 62.300 -0.102 0.000 1.000 81 V CB 1.490 33.227 31.823 -0.144 0.000 1.066 81 V HN 0.304 nan 8.190 nan 0.000 0.452 82 Q N 0.969 120.761 119.800 -0.013 0.000 2.495 82 Q HA 0.683 5.022 4.340 -0.003 0.000 0.283 82 Q C -2.980 173.125 176.000 0.177 0.000 1.097 82 Q CA -2.353 53.493 55.803 0.072 0.000 0.836 82 Q CB 1.612 30.403 28.738 0.090 0.000 1.426 82 Q HN 0.486 nan 8.270 nan 0.000 0.459 83 P HA -0.008 nan 4.420 nan 0.000 0.271 83 P C -0.539 176.882 177.300 0.202 0.000 1.216 83 P CA 0.156 63.357 63.100 0.167 0.000 0.776 83 P CB 0.842 32.602 31.700 0.100 0.000 0.881 84 S N 1.728 117.518 115.700 0.151 0.000 2.624 84 S HA 0.081 4.549 4.470 -0.003 0.000 0.263 84 S C 1.330 175.893 174.600 -0.062 0.000 1.287 84 S CA -0.158 57.998 58.200 -0.073 0.000 0.990 84 S CB 0.579 63.725 63.200 -0.090 0.000 0.950 84 S HN 0.354 nan 8.310 nan 0.000 0.561 85 Q N 0.552 120.267 119.800 -0.143 0.000 2.124 85 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 85 Q C 1.262 177.245 176.000 -0.029 0.000 0.977 85 Q CA 2.181 57.940 55.803 -0.073 0.000 0.850 85 Q CB -0.585 28.095 28.738 -0.096 0.000 0.901 85 Q HN 0.802 nan 8.270 nan 0.000 0.429 86 D N -0.458 119.922 120.400 -0.032 0.000 2.117 86 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 86 D C 1.741 178.074 176.300 0.054 0.000 0.987 86 D CA 0.889 54.893 54.000 0.005 0.000 0.829 86 D CB -0.188 40.613 40.800 0.001 0.000 0.961 86 D HN 0.269 nan 8.370 nan 0.000 0.460 87 L N 0.667 121.937 121.223 0.078 0.000 2.056 87 L HA -0.110 4.229 4.340 -0.003 0.000 0.207 87 L C 2.236 179.171 176.870 0.109 0.000 1.078 87 L CA 1.188 56.108 54.840 0.134 0.000 0.749 87 L CB -0.497 41.649 42.059 0.146 0.000 0.901 87 L HN -0.153 nan 8.230 nan 0.000 0.433 88 V N 0.138 120.092 119.914 0.067 0.000 2.255 88 V HA -0.347 3.771 4.120 -0.003 0.000 0.247 88 V C 2.810 178.934 176.094 0.050 0.000 1.051 88 V CA 2.291 64.620 62.300 0.049 0.000 1.018 88 V CB -0.706 31.134 31.823 0.027 0.000 0.641 88 V HN 0.548 nan 8.190 nan 0.000 0.445 89 R N -0.296 120.229 120.500 0.041 0.000 2.091 89 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 89 R C 2.125 178.458 176.300 0.055 0.000 1.136 89 R CA 1.861 57.982 56.100 0.035 0.000 0.959 89 R CB -0.370 29.941 30.300 0.018 0.000 0.856 89 R HN 0.392 nan 8.270 nan 0.000 0.437 90 V N 0.996 120.960 119.914 0.084 0.000 2.427 90 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 90 V C 2.238 178.437 176.094 0.174 0.000 1.051 90 V CA 1.500 63.869 62.300 0.114 0.000 1.048 90 V CB -0.319 31.592 31.823 0.147 0.000 0.666 90 V HN 0.346 nan 8.190 nan 0.000 0.456 91 L N 0.030 121.361 121.223 0.180 0.000 2.156 91 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 91 L C 2.372 179.299 176.870 0.094 0.000 1.095 91 L CA 1.041 55.978 54.840 0.163 0.000 0.770 91 L CB -0.630 41.482 42.059 0.089 0.000 0.914 91 L HN 0.362 nan 8.230 nan 0.000 0.439 92 N N 0.208 118.948 118.700 0.066 0.000 2.188 92 N HA -0.155 4.583 4.740 -0.003 0.000 0.184 92 N C 1.755 177.293 175.510 0.047 0.000 1.018 92 N CA 0.969 54.043 53.050 0.041 0.000 0.858 92 N CB -0.210 38.294 38.487 0.027 0.000 0.989 92 N HN 0.157 nan 8.380 nan 0.000 0.426 93 L N 0.712 121.970 121.223 0.058 0.000 2.141 93 L HA -0.035 4.303 4.340 -0.003 0.000 0.209 93 L C 2.052 178.965 176.870 0.072 0.000 1.094 93 L CA 1.296 56.167 54.840 0.051 0.000 0.763 93 L CB -0.735 41.346 42.059 0.038 0.000 0.908 93 L HN 0.115 nan 8.230 nan 0.000 0.437 94 C N -0.309 119.062 119.300 0.119 0.000 2.429 94 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 94 C C 2.494 177.555 174.990 0.117 0.000 1.262 94 C CA 1.048 60.164 59.018 0.164 0.000 1.733 94 C CB -0.995 26.918 27.740 0.289 0.000 2.010 94 C HN 0.677 nan 8.230 nan 0.000 0.483 95 D N 0.581 121.030 120.400 0.081 0.000 2.097 95 D HA -0.170 4.468 4.640 -0.003 0.000 0.195 95 D C 2.234 178.554 176.300 0.034 0.000 0.989 95 D CA 1.408 55.434 54.000 0.044 0.000 0.827 95 D CB -0.290 40.520 40.800 0.017 0.000 0.966 95 D HN 0.450 nan 8.370 nan 0.000 0.456 96 K N -0.264 120.156 120.400 0.033 0.000 2.097 96 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 96 K C 2.284 178.900 176.600 0.027 0.000 1.049 96 K CA 0.793 57.094 56.287 0.023 0.000 0.933 96 K CB -0.128 32.383 32.500 0.019 0.000 0.717 96 K HN 0.212 nan 8.250 nan 0.000 0.442 97 L N 0.354 121.601 121.223 0.040 0.000 2.093 97 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 97 L C 2.603 179.500 176.870 0.045 0.000 1.085 97 L CA 1.136 56.001 54.840 0.041 0.000 0.755 97 L CB -0.499 41.590 42.059 0.050 0.000 0.904 97 L HN 0.282 nan 8.230 nan 0.000 0.435 98 A N -0.428 122.425 122.820 0.056 0.000 1.898 98 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 98 A C 2.223 179.825 177.584 0.030 0.000 1.181 98 A CA 1.310 53.380 52.037 0.055 0.000 0.620 98 A CB -0.372 18.669 19.000 0.069 0.000 0.819 98 A HN 0.460 nan 8.150 nan 0.000 0.442 99 Q N -0.733 119.077 119.800 0.017 0.000 2.084 99 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 99 Q C 2.155 178.160 176.000 0.007 0.000 0.978 99 Q CA 1.664 57.469 55.803 0.003 0.000 0.844 99 Q CB -0.201 28.535 28.738 -0.003 0.000 0.898 99 Q HN 0.535 nan 8.270 nan 0.000 0.426 100 K N 1.313 121.721 120.400 0.013 0.000 2.097 100 K HA -0.192 4.126 4.320 -0.003 0.000 0.206 100 K C 1.932 178.540 176.600 0.014 0.000 1.049 100 K CA 1.430 57.724 56.287 0.012 0.000 0.933 100 K CB -0.080 32.428 32.500 0.013 0.000 0.717 100 K HN -0.060 nan 8.250 nan 0.000 0.442 101 R N -0.338 120.174 120.500 0.020 0.000 2.090 101 R HA 0.030 4.368 4.340 -0.003 0.000 0.228 101 R C 0.781 177.094 176.300 0.022 0.000 1.110 101 R CA 1.768 57.882 56.100 0.024 0.000 0.973 101 R CB -0.473 29.847 30.300 0.033 0.000 0.869 101 R HN 0.377 nan 8.270 nan 0.000 0.440 102 G N 0.412 109.224 108.800 0.020 0.000 2.173 102 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.174 102 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.174 102 G C -1.175 173.740 174.900 0.024 0.000 1.025 102 G CA -0.006 45.104 45.100 0.016 0.000 0.706 102 G HN 0.385 nan 8.290 nan 0.000 0.499 103 D N -0.363 120.057 120.400 0.033 0.000 2.210 103 D HA 0.246 4.884 4.640 -0.003 0.000 0.249 103 D C 1.255 177.573 176.300 0.029 0.000 1.078 103 D CA -0.553 53.482 54.000 0.058 0.000 0.875 103 D CB 1.086 41.939 40.800 0.088 0.000 1.175 103 D HN 0.231 nan 8.370 nan 0.000 0.440 104 N N 1.251 119.979 118.700 0.046 0.000 2.331 104 N HA -0.081 4.657 4.740 -0.003 0.000 0.180 104 N C -0.337 174.955 175.510 -0.363 0.000 1.019 104 N CA 0.654 53.637 53.050 -0.111 0.000 0.881 104 N CB 0.292 38.773 38.487 -0.010 0.000 0.972 104 N HN 0.174 nan 8.380 nan 0.000 0.435 105 F N 0.011 119.980 119.950 0.032 0.000 2.631 105 F HA 0.500 5.024 4.527 -0.003 0.000 0.328 105 F C -0.256 175.583 175.800 0.064 0.000 1.067 105 F CA -0.887 57.137 58.000 0.039 0.000 0.969 105 F CB 1.248 40.272 39.000 0.041 0.000 1.332 105 F HN -0.259 nan 8.300 nan 0.000 0.490 106 I N 1.690 122.427 120.570 0.278 0.000 2.304 106 I HA 0.272 4.441 4.170 -0.003 0.000 0.291 106 I C -0.119 176.225 176.117 0.379 0.000 1.018 106 I CA -0.368 61.086 61.300 0.256 0.000 1.260 106 I CB 1.035 39.142 38.000 0.179 0.000 1.390 106 I HN 0.572 nan 8.210 nan 0.000 0.475 107 S N 3.282 119.167 115.700 0.308 0.000 2.616 107 S HA 0.273 4.741 4.470 -0.003 0.000 0.277 107 S C 0.989 175.676 174.600 0.145 0.000 1.234 107 S CA -0.723 57.622 58.200 0.243 0.000 1.028 107 S CB 1.745 65.022 63.200 0.128 0.000 0.988 107 S HN 0.580 nan 8.310 nan 0.000 0.522 108 S N 1.323 116.945 115.700 -0.130 0.000 2.419 108 S HA -0.132 4.336 4.470 -0.003 0.000 0.235 108 S C 1.623 176.120 174.600 -0.173 0.000 1.019 108 S CA 1.508 59.386 58.200 -0.537 0.000 0.982 108 S CB -0.525 62.407 63.200 -0.448 0.000 0.789 108 S HN 0.862 nan 8.310 nan 0.000 0.490 109 E N 1.349 121.521 120.200 -0.046 0.000 2.110 109 E HA -0.081 4.267 4.350 -0.003 0.000 0.193 109 E C 1.825 178.446 176.600 0.035 0.000 0.988 109 E CA 0.833 57.234 56.400 0.002 0.000 0.804 109 E CB -0.388 29.320 29.700 0.012 0.000 0.745 109 E HN 0.459 nan 8.360 nan 0.000 0.458 110 L N 0.320 121.590 121.223 0.079 0.000 2.201 110 L HA -0.118 4.220 4.340 -0.003 0.000 0.212 110 L C 2.383 179.329 176.870 0.127 0.000 1.105 110 L CA 0.547 55.450 54.840 0.105 0.000 0.775 110 L CB -0.349 41.800 42.059 0.151 0.000 0.913 110 L HN 0.123 nan 8.230 nan 0.000 0.440 111 F N 0.565 120.515 119.950 0.000 0.000 2.134 111 F HA -0.174 4.352 4.527 -0.003 0.000 0.299 111 F C 2.209 178.004 175.800 -0.009 0.000 1.097 111 F CA 1.403 59.411 58.000 0.013 0.000 1.264 111 F CB -0.336 38.588 39.000 -0.127 0.000 1.001 111 F HN -0.250 nan 8.300 nan 0.000 0.479 112 V N 0.529 120.352 119.914 -0.152 0.000 2.295 112 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 112 V C 2.402 178.375 176.094 -0.202 0.000 1.049 112 V CA 1.844 64.011 62.300 -0.222 0.000 1.024 112 V CB -0.938 30.844 31.823 -0.068 0.000 0.648 112 V HN 0.447 nan 8.190 nan 0.000 0.447 113 L N 0.842 122.000 121.223 -0.109 0.000 2.017 113 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 113 L C 2.453 179.264 176.870 -0.098 0.000 1.073 113 L CA 2.398 57.192 54.840 -0.078 0.000 0.745 113 L CB -1.018 41.024 42.059 -0.029 0.000 0.894 113 L HN 0.222 nan 8.230 nan 0.000 0.432 114 A N -0.512 122.246 122.820 -0.104 0.000 1.902 114 A HA -0.114 4.205 4.320 -0.003 0.000 0.217 114 A C 2.457 179.945 177.584 -0.160 0.000 1.181 114 A CA 1.891 53.874 52.037 -0.090 0.000 0.623 114 A CB -1.207 17.780 19.000 -0.021 0.000 0.818 114 A HN 0.583 nan 8.150 nan 0.000 0.443 115 A N -0.579 122.045 122.820 -0.326 0.000 1.877 115 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 115 A C 2.143 179.614 177.584 -0.187 0.000 1.186 115 A CA 1.767 53.604 52.037 -0.333 0.000 0.620 115 A CB -0.651 18.006 19.000 -0.573 0.000 0.822 115 A HN 0.628 nan 8.150 nan 0.000 0.443 116 L N 0.206 121.329 121.223 -0.168 0.000 2.046 116 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 116 L C 2.101 178.926 176.870 -0.075 0.000 1.077 116 L CA 2.314 57.091 54.840 -0.105 0.000 0.747 116 L CB -0.485 41.520 42.059 -0.089 0.000 0.896 116 L HN 0.529 nan 8.230 nan 0.000 0.432 117 E N -1.598 118.560 120.200 -0.071 0.000 2.427 117 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 117 E C 1.798 178.373 176.600 -0.042 0.000 1.028 117 E CA 0.720 57.092 56.400 -0.047 0.000 0.864 117 E CB 0.048 29.727 29.700 -0.036 0.000 0.813 117 E HN 0.425 nan 8.360 nan 0.000 0.514 118 S N 0.494 116.163 115.700 -0.053 0.000 2.558 118 S HA 0.031 4.499 4.470 -0.003 0.000 0.217 118 S C 0.233 174.811 174.600 -0.036 0.000 0.975 118 S CA -0.186 57.990 58.200 -0.040 0.000 0.912 118 S CB 0.231 63.406 63.200 -0.042 0.000 0.776 118 S HN 0.157 nan 8.310 nan 0.000 0.526 119 R N 1.234 121.709 120.500 -0.042 0.000 3.127 119 R HA -0.137 4.201 4.340 -0.003 0.000 0.247 119 R C 0.262 176.543 176.300 -0.031 0.000 0.896 119 R CA 0.701 56.780 56.100 -0.035 0.000 0.624 119 R CB -2.454 27.830 30.300 -0.027 0.000 1.154 119 R HN 0.536 nan 8.270 nan 0.000 0.474 120 G N -0.892 107.887 108.800 -0.036 0.000 3.217 120 G HA2 0.376 4.334 3.960 -0.003 0.000 0.213 120 G HA3 0.376 4.334 3.960 -0.003 0.000 0.213 120 G C 0.889 175.772 174.900 -0.030 0.000 1.294 120 G CA 0.116 45.199 45.100 -0.029 0.000 0.987 120 G HN 0.055 nan 8.290 nan 0.000 0.584 121 T N 0.464 115.003 114.554 -0.025 0.000 2.746 121 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 121 T C 2.359 177.041 174.700 -0.030 0.000 1.039 121 T CA 1.423 63.508 62.100 -0.026 0.000 1.142 121 T CB -0.257 68.597 68.868 -0.024 0.000 0.866 121 T HN 0.168 nan 8.240 nan 0.000 0.444 122 L N 1.491 122.695 121.223 -0.033 0.000 2.056 122 L HA 0.136 4.474 4.340 -0.003 0.000 0.207 122 L C 2.611 179.445 176.870 -0.060 0.000 1.078 122 L CA 1.739 56.554 54.840 -0.042 0.000 0.749 122 L CB -1.187 40.843 42.059 -0.049 0.000 0.901 122 L HN 0.223 nan 8.230 nan 0.000 0.433 123 A N -0.745 122.036 122.820 -0.066 0.000 1.908 123 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 123 A C 2.004 179.560 177.584 -0.047 0.000 1.181 123 A CA 1.920 53.918 52.037 -0.065 0.000 0.627 123 A CB -0.842 18.123 19.000 -0.059 0.000 0.818 123 A HN 0.531 nan 8.150 nan 0.000 0.445 124 D N 0.119 120.497 120.400 -0.037 0.000 2.104 124 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 124 D C 1.895 178.179 176.300 -0.027 0.000 0.994 124 D CA 1.428 55.410 54.000 -0.029 0.000 0.830 124 D CB -0.388 40.397 40.800 -0.025 0.000 0.959 124 D HN 0.544 nan 8.370 nan 0.000 0.452 125 I N 0.589 121.142 120.570 -0.028 0.000 2.252 125 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 125 I C 2.471 178.573 176.117 -0.024 0.000 1.102 125 I CA 0.579 61.865 61.300 -0.024 0.000 1.385 125 I CB -0.184 37.803 38.000 -0.021 0.000 1.064 125 I HN -0.026 nan 8.210 nan 0.000 0.414 126 L N 0.545 121.748 121.223 -0.033 0.000 2.046 126 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 126 L C 2.542 179.394 176.870 -0.030 0.000 1.077 126 L CA 1.571 56.390 54.840 -0.035 0.000 0.747 126 L CB -0.562 41.464 42.059 -0.055 0.000 0.896 126 L HN 0.183 nan 8.230 nan 0.000 0.432 127 K N -0.072 120.310 120.400 -0.030 0.000 2.148 127 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 127 K C 2.168 178.757 176.600 -0.019 0.000 1.050 127 K CA 1.114 57.386 56.287 -0.025 0.000 0.942 127 K CB -0.177 32.308 32.500 -0.025 0.000 0.724 127 K HN 0.281 nan 8.250 nan 0.000 0.446 128 A N 1.204 124.013 122.820 -0.019 0.000 2.019 128 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 128 A C 2.114 179.691 177.584 -0.012 0.000 1.164 128 A CA 1.706 53.735 52.037 -0.015 0.000 0.644 128 A CB -0.319 18.673 19.000 -0.014 0.000 0.805 128 A HN 0.305 nan 8.150 nan 0.000 0.449 129 A N -2.191 120.621 122.820 -0.013 0.000 2.275 129 A HA 0.451 4.769 4.320 -0.003 0.000 0.212 129 A C 1.608 179.186 177.584 -0.011 0.000 1.201 129 A CA 1.083 53.113 52.037 -0.011 0.000 0.843 129 A CB -0.606 18.388 19.000 -0.010 0.000 0.873 129 A HN 1.774 nan 8.150 nan 0.000 0.492 130 G N -1.982 106.810 108.800 -0.013 0.000 2.179 130 G HA2 0.131 4.089 3.960 -0.003 0.000 0.220 130 G HA3 0.131 4.089 3.960 -0.003 0.000 0.220 130 G C 0.420 175.311 174.900 -0.015 0.000 0.990 130 G CA 0.088 45.181 45.100 -0.013 0.000 0.646 130 G HN 1.512 nan 8.290 nan 0.000 0.517 131 A N -0.209 122.600 122.820 -0.019 0.000 2.425 131 A HA 0.781 5.099 4.320 -0.003 0.000 0.249 131 A C 0.482 178.051 177.584 -0.025 0.000 1.084 131 A CA 1.299 53.322 52.037 -0.023 0.000 0.781 131 A CB 0.868 19.850 19.000 -0.030 0.000 1.019 131 A HN 0.833 nan 8.150 nan 0.000 0.490 132 T N 0.411 114.950 114.554 -0.024 0.000 2.883 132 T HA 0.395 4.744 4.350 -0.003 0.000 0.296 132 T C 1.333 176.017 174.700 -0.025 0.000 1.117 132 T CA 0.131 62.217 62.100 -0.023 0.000 1.006 132 T CB 1.662 70.520 68.868 -0.018 0.000 1.191 132 T HN 0.618 nan 8.240 nan 0.000 0.508 133 T N 1.658 116.197 114.554 -0.025 0.000 2.746 133 T HA -0.041 4.307 4.350 -0.003 0.000 0.267 133 T C 2.061 176.751 174.700 -0.017 0.000 1.039 133 T CA 1.544 63.630 62.100 -0.024 0.000 1.142 133 T CB -0.339 68.516 68.868 -0.022 0.000 0.866 133 T HN 0.642 nan 8.240 nan 0.000 0.444 134 A N 2.983 125.794 122.820 -0.014 0.000 1.841 134 A HA -0.157 4.162 4.320 -0.003 0.000 0.214 134 A C 2.083 179.662 177.584 -0.010 0.000 1.195 134 A CA 2.017 54.047 52.037 -0.011 0.000 0.611 134 A CB -0.826 18.168 19.000 -0.009 0.000 0.835 134 A HN 0.681 nan 8.150 nan 0.000 0.443 135 N N 0.251 118.944 118.700 -0.011 0.000 2.309 135 N HA -0.112 4.626 4.740 -0.003 0.000 0.182 135 N C 1.242 176.746 175.510 -0.011 0.000 1.018 135 N CA 1.649 54.693 53.050 -0.010 0.000 0.876 135 N CB -0.440 38.040 38.487 -0.010 0.000 0.972 135 N HN 0.365 nan 8.380 nan 0.000 0.434 136 I N 1.033 121.594 120.570 -0.015 0.000 2.252 136 I HA -0.131 4.038 4.170 -0.003 0.000 0.245 136 I C 1.677 177.788 176.117 -0.010 0.000 1.102 136 I CA 1.134 62.425 61.300 -0.016 0.000 1.385 136 I CB -1.512 36.473 38.000 -0.025 0.000 1.064 136 I HN 0.232 nan 8.210 nan 0.000 0.414 137 T N 0.480 115.028 114.554 -0.009 0.000 2.746 137 T HA -0.195 4.154 4.350 -0.003 0.000 0.267 137 T C 1.920 176.619 174.700 -0.001 0.000 1.039 137 T CA 1.136 63.233 62.100 -0.004 0.000 1.142 137 T CB -0.115 68.751 68.868 -0.004 0.000 0.866 137 T HN 0.231 nan 8.240 nan 0.000 0.444 138 Q N 0.720 120.518 119.800 -0.003 0.000 2.050 138 Q HA 0.026 4.364 4.340 -0.003 0.000 0.202 138 Q C 2.674 178.673 176.000 -0.001 0.000 0.980 138 Q CA 1.723 57.525 55.803 -0.001 0.000 0.840 138 Q CB -0.701 28.035 28.738 -0.003 0.000 0.898 138 Q HN 0.557 nan 8.270 nan 0.000 0.424 139 A N 0.605 123.424 122.820 -0.002 0.000 1.902 139 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 139 A C 2.183 179.768 177.584 0.001 0.000 1.181 139 A CA 1.269 53.305 52.037 -0.001 0.000 0.623 139 A CB -0.718 18.280 19.000 -0.004 0.000 0.818 139 A HN 0.390 nan 8.150 nan 0.000 0.443 140 I N -0.358 120.213 120.570 0.002 0.000 2.286 140 I HA -0.276 3.893 4.170 -0.003 0.000 0.248 140 I C 2.459 178.581 176.117 0.009 0.000 1.115 140 I CA 1.627 62.931 61.300 0.007 0.000 1.392 140 I CB -0.444 37.562 38.000 0.010 0.000 1.065 140 I HN 0.461 nan 8.210 nan 0.000 0.418 141 E N 0.135 120.339 120.200 0.007 0.000 2.072 141 E HA -0.184 4.164 4.350 -0.003 0.000 0.191 141 E C 1.157 177.761 176.600 0.007 0.000 0.985 141 E CA 0.598 57.003 56.400 0.008 0.000 0.801 141 E CB -0.013 29.690 29.700 0.006 0.000 0.750 141 E HN 0.385 nan 8.360 nan 0.000 0.452 142 Q N 0.000 119.803 119.800 0.005 0.000 2.315 142 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 142 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 142 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481