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 3h3v_1_J DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 T N 4.765 119.220 114.554 -0.165 0.000 2.406 3 T HA -0.136 4.214 4.350 0.000 0.000 0.567 3 T C 0.075 174.626 174.700 -0.249 0.000 1.006 3 T CA 0.831 62.761 62.100 -0.283 0.000 3.865 3 T CB -1.212 67.534 68.868 -0.203 0.000 0.722 3 T HN 0.448 nan 8.240 nan 0.000 0.215 4 F N 1.208 121.062 119.950 -0.160 0.000 2.375 4 F HA 0.846 5.373 4.527 -0.000 0.000 0.317 4 F C 0.591 176.230 175.800 -0.268 0.000 1.124 4 F CA -2.000 55.856 58.000 -0.239 0.000 1.050 4 F CB 0.746 39.640 39.000 -0.176 0.000 1.314 4 F HN 0.220 nan 8.300 nan 0.000 0.511 5 R N -0.329 120.281 120.500 0.184 0.000 2.930 5 R HA 0.661 5.001 4.340 0.000 0.000 0.257 5 R C -1.501 174.979 176.300 0.300 0.000 1.107 5 R CA -0.943 55.173 56.100 0.027 0.000 0.999 5 R CB 2.022 32.285 30.300 -0.061 0.000 1.209 5 R HN 0.687 nan 8.270 nan 0.000 0.486 6 F N -0.069 119.893 119.950 0.020 0.000 2.579 6 F HA 0.477 5.004 4.527 0.000 0.000 0.324 6 F C 0.296 175.998 175.800 -0.162 0.000 1.058 6 F CA -1.372 56.601 58.000 -0.045 0.000 0.944 6 F CB 1.781 40.768 39.000 -0.022 0.000 1.245 6 F HN 0.485 nan 8.300 nan 0.000 0.477 7 C N 1.309 120.553 119.300 -0.092 0.000 2.365 7 C HA 0.692 5.152 4.460 0.000 0.000 0.351 7 C C 0.477 175.225 174.990 -0.403 0.000 1.240 7 C CA -1.184 57.452 59.018 -0.637 0.000 2.062 7 C CB 0.805 28.003 27.740 -0.904 0.000 2.387 7 C HN 1.019 nan 8.230 nan 0.000 0.537 8 R N 2.187 122.441 120.500 -0.410 0.000 3.151 8 R HA 0.439 4.779 4.340 0.000 0.000 0.283 8 R C 0.494 176.748 176.300 -0.076 0.000 1.140 8 R CA 0.441 56.477 56.100 -0.106 0.000 1.162 8 R CB -0.214 30.104 30.300 0.029 0.000 1.121 8 R HN 0.841 nan 8.270 nan 0.000 0.552 9 D N -1.738 118.667 120.400 0.009 0.000 4.637 9 D HA -0.247 4.393 4.640 0.000 0.000 0.159 9 D C -0.260 176.042 176.300 0.003 0.000 0.667 9 D CA 2.046 56.061 54.000 0.025 0.000 1.315 9 D CB -1.145 39.688 40.800 0.055 0.000 0.805 9 D HN 0.822 nan 8.370 nan 0.000 0.532 10 C N 1.082 120.376 119.300 -0.011 0.000 2.136 10 C HA 0.654 5.114 4.460 0.000 0.000 0.381 10 C C 0.464 175.430 174.990 -0.039 0.000 1.039 10 C CA -1.079 57.928 59.018 -0.019 0.000 1.491 10 C CB -1.074 26.658 27.740 -0.013 0.000 1.663 10 C HN 0.446 nan 8.230 nan 0.000 0.470 11 N N 3.580 122.262 118.700 -0.029 0.000 2.253 11 N HA -0.073 4.667 4.740 0.000 0.000 0.291 11 N C 0.223 175.663 175.510 -0.118 0.000 1.309 11 N CA 0.873 53.909 53.050 -0.023 0.000 1.097 11 N CB -0.350 38.149 38.487 0.020 0.000 1.499 11 N HN 0.863 nan 8.380 nan 0.000 0.484 12 N N 0.526 119.156 118.700 -0.116 0.000 3.223 12 N HA 0.380 5.120 4.740 0.000 0.000 0.350 12 N C -0.570 174.813 175.510 -0.211 0.000 1.425 12 N CA -0.865 52.080 53.050 -0.174 0.000 0.668 12 N CB 0.320 38.775 38.487 -0.055 0.000 1.435 12 N HN 0.235 nan 8.380 nan 0.000 0.569 13 M N 1.155 120.704 119.600 -0.084 0.000 2.613 13 M HA 0.472 4.952 4.480 0.000 0.000 0.301 13 M C -1.763 174.609 176.300 0.120 0.000 1.205 13 M CA -0.326 54.926 55.300 -0.079 0.000 0.950 13 M CB 1.040 33.483 32.600 -0.261 0.000 1.585 13 M HN 0.292 nan 8.290 nan 0.000 0.490 14 L N 3.683 124.929 121.223 0.039 0.000 2.342 14 L HA 0.411 4.751 4.340 0.000 0.000 0.276 14 L C -1.619 175.391 176.870 0.234 0.000 0.997 14 L CA -0.805 54.173 54.840 0.230 0.000 0.838 14 L CB 0.844 43.020 42.059 0.194 0.000 1.224 14 L HN 0.607 nan 8.230 nan 0.000 0.416 15 Y N 3.848 124.249 120.300 0.168 0.000 2.326 15 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 15 Y C -1.989 174.030 175.900 0.199 0.000 1.023 15 Y CA -3.381 54.816 58.100 0.161 0.000 1.143 15 Y CB 0.484 38.983 38.460 0.064 0.000 1.183 15 Y HN 0.356 nan 8.280 nan 0.000 0.485 16 P HA 0.225 nan 4.420 nan 0.000 0.275 16 P C -0.217 177.052 177.300 -0.052 0.000 1.227 16 P CA -0.174 62.875 63.100 -0.085 0.000 0.781 16 P CB 1.423 32.941 31.700 -0.304 0.000 0.906 17 R N 1.300 121.731 120.500 -0.115 0.000 3.018 17 R HA 0.535 4.875 4.340 0.000 0.000 0.243 17 R C -0.267 175.974 176.300 -0.099 0.000 1.315 17 R CA -0.887 55.175 56.100 -0.064 0.000 1.039 17 R CB 1.235 31.518 30.300 -0.027 0.000 1.315 17 R HN 0.555 nan 8.270 nan 0.000 0.492 18 E N 0.613 120.776 120.200 -0.062 0.000 2.234 18 E HA 0.111 4.461 4.350 0.000 0.000 0.266 18 E C -1.225 175.350 176.600 -0.042 0.000 0.877 18 E CA -0.404 55.961 56.400 -0.059 0.000 0.758 18 E CB 1.559 31.232 29.700 -0.045 0.000 1.170 18 E HN 0.307 nan 8.360 nan 0.000 0.415 19 D N 4.575 124.950 120.400 -0.041 0.000 2.517 19 D HA 0.068 4.708 4.640 0.000 0.000 0.220 19 D C 0.638 176.926 176.300 -0.021 0.000 1.158 19 D CA 0.122 54.105 54.000 -0.028 0.000 0.992 19 D CB 0.538 41.323 40.800 -0.026 0.000 1.058 19 D HN 0.443 nan 8.370 nan 0.000 0.516 20 K N 1.301 121.690 120.400 -0.019 0.000 2.074 20 K HA -0.206 4.114 4.320 0.000 0.000 0.209 20 K C 1.611 178.205 176.600 -0.011 0.000 1.048 20 K CA 1.052 57.330 56.287 -0.014 0.000 0.926 20 K CB 0.214 32.706 32.500 -0.012 0.000 0.713 20 K HN 0.397 nan 8.250 nan 0.000 0.444 21 E N 0.213 120.407 120.200 -0.011 0.000 2.274 21 E HA -0.084 4.266 4.350 0.000 0.000 0.194 21 E C 1.053 177.649 176.600 -0.008 0.000 0.996 21 E CA 0.575 56.970 56.400 -0.008 0.000 0.840 21 E CB 0.316 30.011 29.700 -0.008 0.000 0.772 21 E HN 0.205 nan 8.360 nan 0.000 0.491 22 N N 0.614 119.308 118.700 -0.009 0.000 2.170 22 N HA 0.026 4.766 4.740 0.000 0.000 0.222 22 N C -0.878 174.627 175.510 -0.008 0.000 1.218 22 N CA 0.027 53.072 53.050 -0.008 0.000 0.889 22 N CB 0.665 39.148 38.487 -0.008 0.000 1.083 22 N HN 0.024 nan 8.380 nan 0.000 0.520 23 N N 1.699 120.393 118.700 -0.010 0.000 2.608 23 N HA -0.214 4.526 4.740 0.000 0.000 0.273 23 N C -0.518 174.985 175.510 -0.012 0.000 1.133 23 N CA 0.898 53.942 53.050 -0.010 0.000 0.726 23 N CB -0.853 37.631 38.487 -0.006 0.000 0.890 23 N HN 0.607 nan 8.380 nan 0.000 0.548 24 R N -2.001 118.487 120.500 -0.020 0.000 2.747 24 R HA 0.702 5.042 4.340 0.000 0.000 0.272 24 R C -1.503 174.767 176.300 -0.050 0.000 1.032 24 R CA -1.191 54.894 56.100 -0.024 0.000 0.896 24 R CB 0.838 31.131 30.300 -0.013 0.000 1.253 24 R HN 0.003 nan 8.270 nan 0.000 0.461 25 L N 1.214 122.397 121.223 -0.066 0.000 2.309 25 L HA 0.570 4.910 4.340 0.000 0.000 0.282 25 L C -1.376 175.388 176.870 -0.177 0.000 1.036 25 L CA -0.621 54.127 54.840 -0.155 0.000 0.806 25 L CB 1.493 43.437 42.059 -0.191 0.000 1.220 25 L HN 0.600 nan 8.230 nan 0.000 0.429 26 L N 5.410 126.487 121.223 -0.245 0.000 2.406 26 L HA 0.473 4.813 4.340 0.000 0.000 0.272 26 L C -0.854 175.882 176.870 -0.223 0.000 0.980 26 L CA -0.357 54.394 54.840 -0.149 0.000 0.831 26 L CB 1.604 43.629 42.059 -0.056 0.000 1.253 26 L HN 0.488 nan 8.230 nan 0.000 0.406 27 F N 1.702 121.717 119.950 0.108 0.000 2.375 27 F HA 0.555 5.082 4.527 0.000 0.000 0.317 27 F C 0.688 176.597 175.800 0.182 0.000 1.124 27 F CA -0.028 58.058 58.000 0.144 0.000 1.050 27 F CB 1.310 40.403 39.000 0.155 0.000 1.314 27 F HN 0.556 nan 8.300 nan 0.000 0.511 28 E N -1.285 119.177 120.200 0.436 0.000 2.164 28 E HA 0.454 4.804 4.350 0.000 0.000 0.240 28 E C -1.952 174.840 176.600 0.319 0.000 1.335 28 E CA -1.104 55.510 56.400 0.357 0.000 0.935 28 E CB 1.517 31.347 29.700 0.216 0.000 1.711 28 E HN 0.604 nan 8.360 nan 0.000 0.510 29 C N -0.007 119.424 119.300 0.218 0.000 2.626 29 C HA 0.654 5.114 4.460 0.000 0.000 0.310 29 C C -0.335 174.646 174.990 -0.015 0.000 1.191 29 C CA -0.474 58.613 59.018 0.116 0.000 1.517 29 C CB 1.098 28.901 27.740 0.106 0.000 2.102 29 C HN 0.752 nan 8.230 nan 0.000 0.479 30 R N 3.025 123.437 120.500 -0.146 0.000 2.696 30 R HA 0.212 4.552 4.340 0.000 0.000 0.355 30 R C 0.564 176.794 176.300 -0.118 0.000 1.138 30 R CA 0.063 56.038 56.100 -0.208 0.000 1.059 30 R CB 0.390 30.418 30.300 -0.455 0.000 1.380 30 R HN 0.880 nan 8.270 nan 0.000 0.578 31 T N -1.886 112.636 114.554 -0.054 0.000 3.075 31 T HA 0.003 4.353 4.350 0.000 0.000 0.251 31 T C 1.674 176.370 174.700 -0.006 0.000 0.979 31 T CA 0.273 62.354 62.100 -0.031 0.000 1.033 31 T CB -0.012 68.844 68.868 -0.021 0.000 1.104 31 T HN 0.429 nan 8.240 nan 0.000 0.473 32 C N 0.608 119.920 119.300 0.019 0.000 3.102 32 C HA 0.773 5.233 4.460 0.000 0.000 0.102 32 C C 1.561 176.579 174.990 0.047 0.000 2.375 32 C CA 0.266 59.309 59.018 0.041 0.000 1.250 32 C CB 0.278 28.063 27.740 0.075 0.000 2.109 32 C HN 0.335 nan 8.230 nan 0.000 0.467 33 S N -1.911 113.843 115.700 0.089 0.000 2.474 33 S HA 0.156 4.626 4.470 0.000 0.000 0.223 33 S C -0.248 174.426 174.600 0.123 0.000 0.880 33 S CA -0.431 57.814 58.200 0.076 0.000 1.579 33 S CB -0.844 62.381 63.200 0.041 0.000 1.264 33 S HN 0.654 nan 8.310 nan 0.000 0.616 34 Y N 2.923 123.243 120.300 0.033 0.000 2.844 34 Y HA 0.195 4.745 4.550 0.000 0.000 0.350 34 Y C 0.031 175.969 175.900 0.063 0.000 1.277 34 Y CA 1.117 59.247 58.100 0.050 0.000 1.478 34 Y CB 0.400 38.899 38.460 0.064 0.000 1.346 34 Y HN 0.061 nan 8.280 nan 0.000 0.660 35 V N 2.080 121.827 119.914 -0.279 0.000 3.282 35 V HA 0.401 4.521 4.120 0.000 0.000 0.295 35 V C -1.572 174.386 176.094 -0.228 0.000 1.451 35 V CA -0.720 61.558 62.300 -0.037 0.000 1.062 35 V CB 2.255 34.051 31.823 -0.045 0.000 1.128 35 V HN 0.792 nan 8.190 nan 0.000 0.456 36 E N 0.227 120.462 120.200 0.058 0.000 2.830 36 E HA 0.292 4.642 4.350 0.000 0.000 0.333 36 E C -0.704 175.995 176.600 0.164 0.000 0.974 36 E CA -0.805 55.647 56.400 0.087 0.000 0.819 36 E CB 1.217 31.053 29.700 0.227 0.000 1.293 36 E HN 0.837 nan 8.360 nan 0.000 0.419 37 E N 2.356 122.611 120.200 0.092 0.000 2.556 37 E HA 0.031 4.381 4.350 0.000 0.000 0.273 37 E C -0.071 176.638 176.600 0.182 0.000 1.123 37 E CA 0.201 56.656 56.400 0.092 0.000 1.033 37 E CB 0.331 30.067 29.700 0.059 0.000 1.025 37 E HN 0.619 nan 8.360 nan 0.000 0.465 38 A N 1.841 124.750 122.820 0.148 0.000 2.520 38 A HA 0.268 4.588 4.320 0.000 0.000 0.245 38 A C 1.130 178.854 177.584 0.233 0.000 1.072 38 A CA 0.308 52.493 52.037 0.246 0.000 0.761 38 A CB 0.311 19.386 19.000 0.125 0.000 1.004 38 A HN 0.746 nan 8.150 nan 0.000 0.499 39 G N 0.274 109.247 108.800 0.289 0.000 2.777 39 G HA2 0.374 4.334 3.960 0.000 0.000 0.211 39 G HA3 0.374 4.334 3.960 0.000 0.000 0.211 39 G C 0.459 175.433 174.900 0.124 0.000 1.149 39 G CA 0.984 46.174 45.100 0.150 0.000 0.785 39 G HN 1.404 nan 8.290 nan 0.000 0.536 40 S N -1.052 114.751 115.700 0.172 0.000 2.614 40 S HA 0.382 4.852 4.470 0.000 0.000 0.280 40 S C -2.437 172.259 174.600 0.159 0.000 1.111 40 S CA -0.390 57.887 58.200 0.129 0.000 0.847 40 S CB 1.537 64.796 63.200 0.098 0.000 1.079 40 S HN -0.099 nan 8.310 nan 0.000 0.452 41 P HA 0.148 nan 4.420 nan 0.000 0.237 41 P C 0.369 177.735 177.300 0.110 0.000 1.178 41 P CA 0.109 63.265 63.100 0.093 0.000 0.766 41 P CB -0.145 31.590 31.700 0.059 0.000 0.876 42 L N 0.497 121.794 121.223 0.124 0.000 2.349 42 L HA 0.131 4.471 4.340 0.000 0.000 0.275 42 L C 0.980 177.968 176.870 0.197 0.000 1.115 42 L CA 0.256 55.171 54.840 0.126 0.000 0.820 42 L CB 1.024 43.138 42.059 0.091 0.000 1.135 42 L HN -0.302 nan 8.230 nan 0.000 0.445 43 V N 4.440 124.478 119.914 0.206 0.000 2.948 43 V HA 0.211 4.331 4.120 0.000 0.000 0.234 43 V C -0.598 175.678 176.094 0.303 0.000 1.205 43 V CA 0.112 62.581 62.300 0.281 0.000 1.234 43 V CB -0.092 31.886 31.823 0.257 0.000 1.020 43 V HN 0.760 nan 8.190 nan 0.000 0.491 44 Y N 1.654 122.019 120.300 0.109 0.000 2.421 44 Y HA 0.732 5.282 4.550 0.000 0.000 0.339 44 Y C -0.628 175.325 175.900 0.089 0.000 0.996 44 Y CA -1.738 56.419 58.100 0.096 0.000 1.046 44 Y CB 1.407 39.913 38.460 0.078 0.000 1.226 44 Y HN 0.156 nan 8.280 nan 0.000 0.445 45 R N 4.118 124.453 120.500 -0.275 0.000 2.561 45 R HA 0.298 4.638 4.340 0.000 0.000 0.297 45 R C -0.706 175.321 176.300 -0.455 0.000 0.969 45 R CA -0.433 55.436 56.100 -0.385 0.000 0.879 45 R CB 0.915 31.148 30.300 -0.111 0.000 1.178 45 R HN 0.973 nan 8.270 nan 0.000 0.445 46 H N 2.851 121.565 119.070 -0.594 0.000 2.406 46 H HA 0.247 4.803 4.556 0.000 0.000 0.304 46 H C -0.709 174.563 175.328 -0.093 0.000 1.042 46 H CA 1.343 57.223 56.048 -0.280 0.000 1.360 46 H CB 0.372 30.004 29.762 -0.217 0.000 1.448 46 H HN 0.782 nan 8.280 nan 0.000 0.553 47 E N -0.387 119.671 120.200 -0.237 0.000 6.621 47 E HA -0.184 4.166 4.350 0.000 0.000 0.289 47 E C 0.075 176.443 176.600 -0.386 0.000 1.257 47 E CA 0.475 56.730 56.400 -0.242 0.000 1.311 47 E CB -0.569 29.047 29.700 -0.141 0.000 0.936 47 E HN 0.475 nan 8.360 nan 0.000 0.298 48 L N 3.578 124.633 121.223 -0.280 0.000 2.265 48 L HA 0.213 4.553 4.340 0.000 0.000 0.195 48 L C 1.367 178.163 176.870 -0.124 0.000 1.083 48 L CA 0.240 54.942 54.840 -0.231 0.000 0.798 48 L CB 0.109 42.086 42.059 -0.137 0.000 0.989 48 L HN 0.520 nan 8.230 nan 0.000 0.472 49 I N 1.292 121.812 120.570 -0.083 0.000 2.366 49 I HA -0.016 4.154 4.170 0.000 0.000 0.302 49 I C -0.044 176.044 176.117 -0.048 0.000 1.194 49 I CA -0.135 61.135 61.300 -0.050 0.000 1.667 49 I CB -0.499 37.483 38.000 -0.031 0.000 1.501 49 I HN 0.154 nan 8.210 nan 0.000 0.776 50 T N 3.643 118.165 114.554 -0.053 0.000 2.928 50 T HA 0.013 4.363 4.350 0.000 0.000 0.305 50 T C 1.003 175.693 174.700 -0.018 0.000 1.035 50 T CA 0.194 62.269 62.100 -0.043 0.000 1.145 50 T CB 0.711 69.552 68.868 -0.046 0.000 0.963 50 T HN 0.452 nan 8.240 nan 0.000 0.545 51 N N 0.832 119.527 118.700 -0.009 0.000 2.159 51 N HA 0.227 4.967 4.740 0.000 0.000 0.217 51 N C 0.008 175.528 175.510 0.017 0.000 1.223 51 N CA -0.215 52.843 53.050 0.014 0.000 0.896 51 N CB 0.371 38.868 38.487 0.018 0.000 1.064 51 N HN 0.702 nan 8.380 nan 0.000 0.518 52 I N -0.299 120.270 120.570 -0.002 0.000 2.337 52 I HA 0.442 4.612 4.170 0.000 0.000 0.291 52 I C 0.717 176.822 176.117 -0.019 0.000 1.046 52 I CA 0.302 61.599 61.300 -0.006 0.000 1.324 52 I CB -0.013 37.980 38.000 -0.012 0.000 1.409 52 I HN 0.268 nan 8.210 nan 0.000 0.494 53 G N 4.675 113.461 108.800 -0.023 0.000 2.227 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.168 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.168 53 G C 0.592 175.438 174.900 -0.090 0.000 1.006 53 G CA 0.157 45.223 45.100 -0.057 0.000 0.684 53 G HN 0.689 nan 8.290 nan 0.000 0.489 54 E N -0.063 120.114 120.200 -0.039 0.000 2.233 54 E HA -0.092 4.258 4.350 0.000 0.000 0.199 54 E C 0.891 177.340 176.600 -0.251 0.000 1.004 54 E CA 1.505 57.877 56.400 -0.047 0.000 0.819 54 E CB -0.088 29.728 29.700 0.195 0.000 0.738 54 E HN 0.437 nan 8.360 nan 0.000 0.478 55 T N -0.696 113.764 114.554 -0.157 0.000 4.469 55 T HA 0.280 4.631 4.350 0.000 0.000 0.289 55 T C -0.520 174.114 174.700 -0.109 0.000 0.921 55 T CA -0.082 61.893 62.100 -0.210 0.000 1.040 55 T CB 0.657 69.530 68.868 0.009 0.000 0.995 55 T HN 0.198 nan 8.240 nan 0.000 0.461 56 A N 0.878 123.624 122.820 -0.123 0.000 2.483 56 A HA 0.625 4.945 4.320 0.000 0.000 0.238 56 A C 1.220 178.752 177.584 -0.086 0.000 1.070 56 A CA 0.762 52.752 52.037 -0.078 0.000 0.770 56 A CB -0.572 18.381 19.000 -0.077 0.000 1.008 56 A HN 1.598 nan 8.150 nan 0.000 0.497 57 G N -0.264 108.510 108.800 -0.043 0.000 2.883 57 G HA2 0.184 4.144 3.960 0.000 0.000 0.219 57 G HA3 0.184 4.144 3.960 0.000 0.000 0.219 57 G C -0.449 174.445 174.900 -0.009 0.000 0.908 57 G CA -0.081 44.999 45.100 -0.033 0.000 0.978 57 G HN 1.861 nan 8.290 nan 0.000 0.365 58 V N 3.810 123.740 119.914 0.027 0.000 3.317 58 V HA 0.192 4.312 4.120 0.000 0.000 0.363 58 V C 0.864 176.993 176.094 0.058 0.000 1.205 58 V CA -0.185 62.156 62.300 0.068 0.000 1.598 58 V CB 0.681 32.571 31.823 0.111 0.000 0.958 58 V HN 1.003 nan 8.190 nan 0.000 0.534 59 V N 0.483 120.421 119.914 0.041 0.000 3.484 59 V HA -0.007 4.113 4.120 0.000 0.000 0.304 59 V C 1.535 177.656 176.094 0.045 0.000 1.116 59 V CA 0.060 62.381 62.300 0.036 0.000 1.187 59 V CB 0.530 32.368 31.823 0.025 0.000 1.062 59 V HN 0.773 nan 8.190 nan 0.000 0.489 60 Q N 0.402 120.225 119.800 0.039 0.000 2.408 60 Q HA -0.017 4.323 4.340 0.000 0.000 0.214 60 Q C 0.722 176.745 176.000 0.039 0.000 0.957 60 Q CA 0.832 56.660 55.803 0.042 0.000 0.965 60 Q CB -0.407 28.353 28.738 0.036 0.000 0.991 60 Q HN 0.786 nan 8.270 nan 0.000 0.505 61 D N -0.748 119.675 120.400 0.038 0.000 2.407 61 D HA 0.010 4.650 4.640 0.000 0.000 0.208 61 D C 1.255 177.581 176.300 0.043 0.000 1.083 61 D CA -0.048 53.973 54.000 0.035 0.000 0.844 61 D CB 0.269 41.086 40.800 0.027 0.000 0.967 61 D HN 0.399 nan 8.370 nan 0.000 0.506 62 I N 1.187 121.790 120.570 0.055 0.000 3.102 62 I HA -0.121 4.049 4.170 0.000 0.000 0.278 62 I C 1.567 177.721 176.117 0.061 0.000 1.316 62 I CA 0.909 62.253 61.300 0.072 0.000 1.425 62 I CB 0.110 38.171 38.000 0.102 0.000 1.073 62 I HN -0.107 nan 8.210 nan 0.000 0.503 63 G N -0.440 108.391 108.800 0.050 0.000 2.833 63 G HA2 -0.088 3.872 3.960 0.000 0.000 0.210 63 G HA3 -0.088 3.872 3.960 0.000 0.000 0.210 63 G C 1.543 176.467 174.900 0.040 0.000 1.139 63 G CA 0.529 45.656 45.100 0.045 0.000 0.771 63 G HN 0.520 nan 8.290 nan 0.000 0.535 64 S N 0.109 115.831 115.700 0.036 0.000 2.425 64 S HA -0.001 4.469 4.470 0.000 0.000 0.225 64 S C 0.936 175.553 174.600 0.029 0.000 1.024 64 S CA 0.131 58.349 58.200 0.030 0.000 0.951 64 S CB -0.150 63.065 63.200 0.026 0.000 0.796 64 S HN 0.239 nan 8.310 nan 0.000 0.498 65 D N 4.374 124.793 120.400 0.033 0.000 2.502 65 D HA 0.017 4.657 4.640 0.000 0.000 0.249 65 D C -1.019 175.299 176.300 0.030 0.000 1.188 65 D CA -0.844 53.174 54.000 0.030 0.000 0.890 65 D CB 1.241 42.063 40.800 0.037 0.000 1.140 65 D HN 0.186 nan 8.370 nan 0.000 0.505 66 P HA -0.132 nan 4.420 nan 0.000 0.218 66 P C 1.343 178.656 177.300 0.021 0.000 1.152 66 P CA 1.121 64.234 63.100 0.023 0.000 0.826 66 P CB -0.157 31.553 31.700 0.017 0.000 0.790 67 T N -1.912 112.650 114.554 0.014 0.000 2.897 67 T HA -0.089 4.261 4.350 0.000 0.000 0.271 67 T C 1.058 175.761 174.700 0.004 0.000 1.084 67 T CA 0.586 62.690 62.100 0.006 0.000 1.123 67 T CB -1.083 67.784 68.868 -0.003 0.000 0.865 67 T HN -0.029 nan 8.240 nan 0.000 0.496 68 L N 3.013 124.248 121.223 0.020 0.000 2.395 68 L HA 0.408 4.748 4.340 0.000 0.000 0.269 68 L C -1.812 175.084 176.870 0.043 0.000 1.133 68 L CA -2.370 52.482 54.840 0.020 0.000 0.812 68 L CB 0.615 42.705 42.059 0.051 0.000 1.125 68 L HN 0.089 nan 8.230 nan 0.000 0.452 69 P HA 0.252 nan 4.420 nan 0.000 0.276 69 P C -1.312 176.232 177.300 0.407 0.000 1.244 69 P CA -0.617 62.592 63.100 0.183 0.000 0.801 69 P CB 1.017 32.738 31.700 0.035 0.000 1.006 70 R N 0.787 121.481 120.500 0.324 0.000 2.637 70 R HA 0.549 4.889 4.340 0.000 0.000 0.291 70 R C 0.262 176.568 176.300 0.010 0.000 0.963 70 R CA -0.602 55.590 56.100 0.153 0.000 0.901 70 R CB 1.636 31.989 30.300 0.088 0.000 1.160 70 R HN 0.647 nan 8.270 nan 0.000 0.457 71 S N -0.474 115.123 115.700 -0.172 0.000 2.689 71 S HA 0.388 4.858 4.470 0.000 0.000 0.306 71 S C 0.210 174.768 174.600 -0.070 0.000 1.104 71 S CA -0.706 57.363 58.200 -0.218 0.000 0.973 71 S CB 1.931 64.893 63.200 -0.397 0.000 1.121 71 S HN 0.645 nan 8.310 nan 0.000 0.523 72 D N -0.973 119.395 120.400 -0.054 0.000 2.469 72 D HA 0.087 4.727 4.640 0.000 0.000 0.213 72 D C 0.103 176.385 176.300 -0.029 0.000 1.135 72 D CA -0.417 53.568 54.000 -0.024 0.000 0.834 72 D CB -0.016 40.775 40.800 -0.016 0.000 1.009 72 D HN 0.430 nan 8.370 nan 0.000 0.507 73 R N 1.574 122.041 120.500 -0.054 0.000 2.784 73 R HA 0.176 4.516 4.340 0.000 0.000 0.266 73 R C 0.538 176.822 176.300 -0.026 0.000 1.044 73 R CA 0.118 56.178 56.100 -0.067 0.000 1.151 73 R CB 0.435 30.648 30.300 -0.145 0.000 1.037 73 R HN 0.322 nan 8.270 nan 0.000 0.478 74 E N 1.379 121.552 120.200 -0.046 0.000 2.216 74 E HA 0.249 4.599 4.350 0.000 0.000 0.279 74 E C 0.016 176.518 176.600 -0.162 0.000 0.997 74 E CA -1.040 55.345 56.400 -0.025 0.000 0.817 74 E CB 0.898 30.622 29.700 0.040 0.000 1.096 74 E HN 0.653 nan 8.360 nan 0.000 0.393 75 C N 1.594 120.743 119.300 -0.253 0.000 2.745 75 C HA 0.197 4.657 4.460 0.000 0.000 0.387 75 C C -1.297 173.358 174.990 -0.559 0.000 1.312 75 C CA -1.194 57.402 59.018 -0.704 0.000 2.204 75 C CB -0.091 27.433 27.740 -0.360 0.000 2.686 75 C HN 0.673 nan 8.230 nan 0.000 0.705 76 P HA 0.024 nan 4.420 nan 0.000 0.239 76 P C 0.547 177.612 177.300 -0.391 0.000 1.184 76 P CA 1.356 64.236 63.100 -0.367 0.000 0.760 76 P CB -0.059 31.516 31.700 -0.208 0.000 0.884 77 K N -1.234 118.888 120.400 -0.464 0.000 4.355 77 K HA 0.129 4.449 4.320 0.000 0.000 0.265 77 K C 1.302 177.579 176.600 -0.539 0.000 1.289 77 K CA 0.427 56.434 56.287 -0.466 0.000 1.755 77 K CB -0.696 31.557 32.500 -0.411 0.000 2.770 77 K HN 0.005 nan 8.250 nan 0.000 0.626 78 C N 2.777 121.884 119.300 -0.323 0.000 2.503 78 C HA 0.133 4.593 4.460 0.000 0.000 0.302 78 C C 0.477 175.389 174.990 -0.130 0.000 1.475 78 C CA -0.219 58.672 59.018 -0.211 0.000 1.625 78 C CB -2.372 25.308 27.740 -0.100 0.000 1.564 78 C HN 0.541 nan 8.230 nan 0.000 0.603 79 H N -0.119 118.888 119.070 -0.105 0.000 2.806 79 H HA -0.165 4.391 4.556 0.000 0.000 0.303 79 H C 0.616 175.904 175.328 -0.067 0.000 1.089 79 H CA 1.444 57.431 56.048 -0.100 0.000 1.165 79 H CB -1.881 27.831 29.762 -0.084 0.000 1.350 79 H HN 0.710 nan 8.280 nan 0.000 0.373 80 S N 0.271 115.991 115.700 0.033 0.000 2.516 80 S HA 0.128 4.599 4.470 0.000 0.000 0.282 80 S C 1.425 176.050 174.600 0.041 0.000 1.286 80 S CA -0.380 57.842 58.200 0.036 0.000 1.066 80 S CB 0.781 64.001 63.200 0.034 0.000 0.884 80 S HN 0.350 nan 8.310 nan 0.000 0.491 81 R N 1.707 122.226 120.500 0.032 0.000 2.363 81 R HA 0.100 4.440 4.340 0.000 0.000 0.236 81 R C -0.196 176.124 176.300 0.032 0.000 0.966 81 R CA 0.283 56.397 56.100 0.024 0.000 1.100 81 R CB 0.125 30.429 30.300 0.007 0.000 1.125 81 R HN 0.609 nan 8.270 nan 0.000 0.514 82 E N 1.595 121.824 120.200 0.048 0.000 2.121 82 E HA 0.214 4.564 4.350 0.000 0.000 0.255 82 E C -0.873 175.772 176.600 0.076 0.000 0.906 82 E CA -0.401 56.029 56.400 0.050 0.000 0.745 82 E CB 0.904 30.631 29.700 0.044 0.000 1.155 82 E HN 0.139 nan 8.360 nan 0.000 0.424 83 N N 1.786 120.529 118.700 0.072 0.000 2.249 83 N HA 0.250 4.990 4.740 0.000 0.000 0.296 83 N C -1.361 174.172 175.510 0.038 0.000 1.051 83 N CA -0.510 52.597 53.050 0.095 0.000 0.815 83 N CB 2.793 41.395 38.487 0.190 0.000 1.487 83 N HN 0.170 nan 8.380 nan 0.000 0.475 84 V N 4.345 124.277 119.914 0.029 0.000 2.357 84 V HA 0.591 4.712 4.120 0.000 0.000 0.284 84 V C -0.646 175.410 176.094 -0.063 0.000 1.018 84 V CA -0.572 61.760 62.300 0.053 0.000 0.841 84 V CB -0.332 31.510 31.823 0.031 0.000 0.991 84 V HN 0.600 nan 8.190 nan 0.000 0.437 85 F N 6.411 126.110 119.950 -0.418 0.000 2.585 85 F HA 1.002 5.529 4.527 0.000 0.000 0.350 85 F C -0.627 174.837 175.800 -0.560 0.000 1.074 85 F CA -1.041 56.506 58.000 -0.756 0.000 1.032 85 F CB 1.566 39.991 39.000 -0.959 0.000 1.330 85 F HN 0.554 nan 8.300 nan 0.000 0.495 86 F N -1.732 118.065 119.950 -0.254 0.000 3.485 86 F HA 0.519 5.046 4.527 -0.000 0.000 0.328 86 F C -1.713 173.936 175.800 -0.253 0.000 1.111 86 F CA -1.739 56.058 58.000 -0.338 0.000 0.847 86 F CB 0.461 39.301 39.000 -0.267 0.000 1.558 86 F HN 0.576 nan 8.300 nan 0.000 0.491 87 Q N 0.098 119.970 119.800 0.120 0.000 2.486 87 Q HA 0.578 4.918 4.340 0.000 0.000 0.274 87 Q C -0.341 175.473 176.000 -0.310 0.000 1.076 87 Q CA -1.196 54.602 55.803 -0.007 0.000 0.872 87 Q CB 2.001 30.711 28.738 -0.048 0.000 1.383 87 Q HN 0.828 nan 8.270 nan 0.000 0.478 88 S N -0.033 115.512 115.700 -0.258 0.000 2.553 88 S HA -0.100 4.370 4.470 0.000 0.000 0.271 88 S C 0.242 174.603 174.600 -0.398 0.000 1.362 88 S CA 0.479 58.448 58.200 -0.385 0.000 1.010 88 S CB 0.346 63.480 63.200 -0.111 0.000 0.865 88 S HN 0.522 nan 8.310 nan 0.000 0.543 89 Q N 0.827 120.395 119.800 -0.386 0.000 2.159 89 Q HA 0.195 4.535 4.340 0.000 0.000 0.217 89 Q C -0.260 175.620 176.000 -0.200 0.000 0.818 89 Q CA 0.044 55.650 55.803 -0.328 0.000 1.008 89 Q CB 0.422 28.926 28.738 -0.390 0.000 1.148 89 Q HN 0.793 nan 8.270 nan 0.000 0.491 90 Q N 1.729 121.436 119.800 -0.154 0.000 2.421 90 Q HA 0.158 4.498 4.340 0.000 0.000 0.242 90 Q C -0.448 175.503 176.000 -0.081 0.000 1.024 90 Q CA -0.496 55.248 55.803 -0.097 0.000 0.891 90 Q CB 0.564 29.261 28.738 -0.068 0.000 1.222 90 Q HN -0.135 nan 8.270 nan 0.000 0.483 91 R N 3.719 124.173 120.500 -0.077 0.000 3.152 91 R HA 0.089 4.429 4.340 0.000 0.000 0.209 91 R C -0.440 175.834 176.300 -0.044 0.000 1.649 91 R CA 0.263 56.326 56.100 -0.063 0.000 1.185 91 R CB -0.830 29.434 30.300 -0.060 0.000 1.258 91 R HN 0.492 nan 8.270 nan 0.000 0.656 92 R N 1.061 121.538 120.500 -0.038 0.000 2.561 92 R HA 0.172 4.512 4.340 0.000 0.000 0.297 92 R C 0.344 176.631 176.300 -0.021 0.000 0.969 92 R CA -0.670 55.414 56.100 -0.026 0.000 0.879 92 R CB 1.241 31.527 30.300 -0.023 0.000 1.178 92 R HN 0.037 nan 8.270 nan 0.000 0.445 93 K N 1.558 121.948 120.400 -0.016 0.000 2.001 93 K HA -0.239 4.081 4.320 0.000 0.000 0.214 93 K C 1.197 177.792 176.600 -0.008 0.000 1.050 93 K CA 2.359 58.638 56.287 -0.013 0.000 0.934 93 K CB -0.152 32.342 32.500 -0.009 0.000 0.718 93 K HN 0.724 nan 8.250 nan 0.000 0.443 94 D N 0.379 120.776 120.400 -0.005 0.000 2.228 94 D HA -0.130 4.510 4.640 0.000 0.000 0.203 94 D C -0.018 176.285 176.300 0.004 0.000 0.988 94 D CA 0.829 54.828 54.000 -0.000 0.000 0.864 94 D CB -0.930 39.870 40.800 -0.001 0.000 0.928 94 D HN 0.061 nan 8.370 nan 0.000 0.469 95 T N 1.811 116.366 114.554 0.001 0.000 2.891 95 T HA 0.106 4.456 4.350 0.000 0.000 0.296 95 T C 0.702 175.413 174.700 0.019 0.000 1.025 95 T CA 0.158 62.263 62.100 0.009 0.000 1.149 95 T CB 0.659 69.525 68.868 -0.004 0.000 1.007 95 T HN 0.324 nan 8.240 nan 0.000 0.528 96 S N 3.493 119.216 115.700 0.038 0.000 2.600 96 S HA 0.329 4.799 4.470 0.000 0.000 0.265 96 S C 0.449 175.086 174.600 0.062 0.000 1.325 96 S CA -0.907 57.320 58.200 0.046 0.000 1.002 96 S CB 0.420 63.651 63.200 0.051 0.000 0.921 96 S HN 0.656 nan 8.310 nan 0.000 0.554 97 M N 2.096 121.729 119.600 0.056 0.000 3.462 97 M HA 0.271 4.751 4.480 0.000 0.000 0.219 97 M C -1.189 175.165 176.300 0.089 0.000 1.207 97 M CA -0.334 55.002 55.300 0.060 0.000 1.284 97 M CB -0.010 32.611 32.600 0.035 0.000 1.160 97 M HN 0.380 nan 8.290 nan 0.000 0.598 98 V N 1.798 121.792 119.914 0.133 0.000 2.532 98 V HA 0.499 4.619 4.120 0.000 0.000 0.295 98 V C 0.165 176.396 176.094 0.228 0.000 1.041 98 V CA -0.972 61.411 62.300 0.138 0.000 0.926 98 V CB 1.716 33.587 31.823 0.080 0.000 0.992 98 V HN 0.491 nan 8.190 nan 0.000 0.457 99 L N 2.486 123.809 121.223 0.167 0.000 2.357 99 L HA 0.638 4.979 4.340 0.000 0.000 0.273 99 L C -0.959 175.922 176.870 0.019 0.000 1.080 99 L CA -0.316 54.589 54.840 0.107 0.000 0.803 99 L CB 0.484 42.474 42.059 -0.115 0.000 1.174 99 L HN 0.359 nan 8.230 nan 0.000 0.443 100 F N 1.273 121.001 119.950 -0.370 0.000 2.458 100 F HA 0.549 5.076 4.527 0.000 0.000 0.336 100 F C -0.412 174.924 175.800 -0.772 0.000 1.114 100 F CA -0.869 56.927 58.000 -0.340 0.000 0.987 100 F CB 1.372 40.363 39.000 -0.016 0.000 1.130 100 F HN 0.126 nan 8.300 nan 0.000 0.458 101 F N 2.471 122.062 119.950 -0.599 0.000 2.382 101 F HA 0.477 5.004 4.527 0.000 0.000 0.361 101 F C -0.248 175.293 175.800 -0.432 0.000 1.109 101 F CA -1.273 56.309 58.000 -0.697 0.000 1.031 101 F CB 1.155 39.448 39.000 -1.179 0.000 1.234 101 F HN 0.005 nan 8.300 nan 0.000 0.445 102 V N 3.419 123.272 119.914 -0.102 0.000 2.322 102 V HA 0.050 4.170 4.120 0.000 0.000 0.258 102 V C 0.563 176.730 176.094 0.122 0.000 1.074 102 V CA -0.874 61.448 62.300 0.036 0.000 0.909 102 V CB 0.511 32.327 31.823 -0.012 0.000 1.090 102 V HN 0.994 nan 8.190 nan 0.000 0.486 103 C N 5.948 125.396 119.300 0.246 0.000 2.502 103 C HA 0.012 4.472 4.460 0.000 0.000 0.404 103 C C 2.071 177.137 174.990 0.127 0.000 1.409 103 C CA 0.005 59.150 59.018 0.213 0.000 1.648 103 C CB -0.660 27.216 27.740 0.227 0.000 2.571 103 C HN 0.882 nan 8.230 nan 0.000 0.601 104 L N 4.452 125.732 121.223 0.095 0.000 2.005 104 L HA 0.000 4.340 4.340 0.000 0.000 0.207 104 L C 1.761 178.667 176.870 0.060 0.000 1.072 104 L CA 1.290 56.171 54.840 0.068 0.000 0.744 104 L CB -0.792 41.300 42.059 0.055 0.000 0.895 104 L HN 0.705 nan 8.230 nan 0.000 0.433 105 S N -1.129 114.603 115.700 0.054 0.000 3.681 105 S HA 0.249 4.719 4.470 0.000 0.000 0.203 105 S C 0.263 174.885 174.600 0.038 0.000 1.408 105 S CA -0.239 57.985 58.200 0.039 0.000 0.942 105 S CB 0.450 63.666 63.200 0.027 0.000 1.437 105 S HN 0.561 nan 8.310 nan 0.000 0.482 106 C N 0.527 119.858 119.300 0.051 0.000 5.714 106 C HA 0.059 4.519 4.460 0.000 0.000 0.274 106 C C 0.181 175.221 174.990 0.083 0.000 0.571 106 C CA 0.574 59.623 59.018 0.052 0.000 2.324 106 C CB -0.901 26.870 27.740 0.052 0.000 1.737 106 C HN 0.700 nan 8.230 nan 0.000 0.315 107 S N 0.980 116.751 115.700 0.119 0.000 3.672 107 S HA -0.122 4.348 4.470 0.000 0.000 0.294 107 S C -0.475 174.243 174.600 0.197 0.000 1.200 107 S CA 1.135 59.414 58.200 0.132 0.000 0.837 107 S CB -1.979 61.278 63.200 0.095 0.000 0.972 107 S HN 1.199 nan 8.310 nan 0.000 0.583 108 H N 0.879 120.019 119.070 0.117 0.000 2.482 108 H HA 0.680 5.236 4.556 0.000 0.000 0.344 108 H C 0.119 175.591 175.328 0.240 0.000 1.151 108 H CA -0.398 55.740 56.048 0.150 0.000 1.300 108 H CB 0.470 30.303 29.762 0.118 0.000 1.494 108 H HN 0.373 nan 8.280 nan 0.000 0.542 109 I N 7.169 127.594 120.570 -0.242 0.000 2.621 109 I HA 0.170 4.340 4.170 0.000 0.000 0.276 109 I C -0.646 175.341 176.117 -0.216 0.000 1.118 109 I CA -0.420 60.814 61.300 -0.109 0.000 1.159 109 I CB -0.318 37.720 38.000 0.064 0.000 1.357 109 I HN 0.351 nan 8.210 nan 0.000 0.513 110 F N 2.082 121.816 119.950 -0.359 0.000 2.452 110 F HA 0.874 5.401 4.527 0.000 0.000 0.353 110 F C 0.182 175.962 175.800 -0.035 0.000 1.089 110 F CA -0.496 57.368 58.000 -0.227 0.000 1.080 110 F CB 0.802 39.699 39.000 -0.171 0.000 1.399 110 F HN -0.001 nan 8.300 nan 0.000 0.492 111 T N -0.808 113.747 114.554 0.002 0.000 2.742 111 T HA 0.344 4.694 4.350 0.000 0.000 0.282 111 T C -0.253 174.517 174.700 0.118 0.000 1.025 111 T CA -0.277 61.790 62.100 -0.055 0.000 1.020 111 T CB 1.347 70.054 68.868 -0.267 0.000 1.317 111 T HN 0.714 nan 8.240 nan 0.000 0.538 112 S N -0.157 115.662 115.700 0.198 0.000 2.562 112 S HA 0.264 4.734 4.470 0.000 0.000 0.246 112 S C -0.335 174.315 174.600 0.084 0.000 1.056 112 S CA -0.608 57.692 58.200 0.168 0.000 1.042 112 S CB -0.259 63.134 63.200 0.321 0.000 0.822 112 S HN 0.548 nan 8.310 nan 0.000 0.465 113 D N 1.915 122.335 120.400 0.033 0.000 2.345 113 D HA 0.251 4.891 4.640 0.000 0.000 0.247 113 D C 0.107 176.417 176.300 0.017 0.000 1.108 113 D CA 0.254 54.258 54.000 0.008 0.000 0.894 113 D CB 1.021 41.801 40.800 -0.033 0.000 1.203 113 D HN 0.412 nan 8.370 nan 0.000 0.430 114 Q N 1.782 121.591 119.800 0.016 0.000 2.074 114 Q HA 0.167 4.507 4.340 0.000 0.000 0.265 114 Q C 0.318 176.325 176.000 0.011 0.000 0.855 114 Q CA -0.166 55.646 55.803 0.014 0.000 1.083 114 Q CB 1.123 29.872 28.738 0.018 0.000 1.260 114 Q HN 0.300 nan 8.270 nan 0.000 0.427 115 K N -0.899 119.505 120.400 0.008 0.000 2.826 115 K HA 0.203 4.523 4.320 0.000 0.000 0.195 115 K C 0.134 176.737 176.600 0.004 0.000 1.516 115 K CA -0.024 56.267 56.287 0.007 0.000 1.213 115 K CB 0.873 33.379 32.500 0.009 0.000 1.762 115 K HN 0.051 nan 8.250 nan 0.000 0.583 116 N N 1.492 120.192 118.700 0.001 0.000 2.502 116 N HA 0.276 5.016 4.740 0.000 0.000 0.280 116 N C -1.073 174.435 175.510 -0.003 0.000 1.223 116 N CA -0.188 52.861 53.050 -0.001 0.000 0.966 116 N CB 1.518 40.003 38.487 -0.003 0.000 1.203 116 N HN -0.091 nan 8.380 nan 0.000 0.565 117 K N 1.187 121.587 120.400 -0.001 0.000 2.690 117 K HA 0.384 4.704 4.320 0.000 0.000 0.243 117 K C -0.945 175.658 176.600 0.005 0.000 0.982 117 K CA -0.329 55.960 56.287 0.003 0.000 0.955 117 K CB 1.715 34.220 32.500 0.008 0.000 1.185 117 K HN 0.306 nan 8.250 nan 0.000 0.467 118 R N 0.780 121.279 120.500 -0.001 0.000 2.670 118 R HA 0.430 4.770 4.340 0.000 0.000 0.289 118 R C -0.162 176.151 176.300 0.022 0.000 0.965 118 R CA -0.799 55.305 56.100 0.007 0.000 0.899 118 R CB 1.843 32.139 30.300 -0.005 0.000 1.173 118 R HN 0.298 nan 8.270 nan 0.000 0.456 119 T N 1.523 116.102 114.554 0.043 0.000 3.228 119 T HA 0.154 4.504 4.350 0.000 0.000 0.278 119 T C -0.120 174.625 174.700 0.076 0.000 1.014 119 T CA -0.065 62.080 62.100 0.074 0.000 0.904 119 T CB 0.202 69.122 68.868 0.085 0.000 1.110 119 T HN 0.446 nan 8.240 nan 0.000 0.541 120 Q N 0.000 119.838 119.800 0.063 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 120 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481