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 2r7z_1_I 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 0.000 174.669 174.700 -0.052 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.883 68.868 0.026 0.000 0.612 3 T N 4.970 119.433 114.554 -0.151 0.000 2.481 3 T HA -0.151 4.199 4.350 0.000 0.000 0.473 3 T C 0.401 174.995 174.700 -0.176 0.000 0.788 3 T CA 0.712 62.673 62.100 -0.233 0.000 3.869 3 T CB -1.546 67.237 68.868 -0.140 0.000 0.657 3 T HN 0.479 nan 8.240 nan 0.000 0.219 4 F N 0.075 119.951 119.950 -0.125 0.000 2.380 4 F HA 0.703 5.230 4.527 0.000 0.000 0.295 4 F C 0.651 176.282 175.800 -0.282 0.000 1.292 4 F CA -1.852 56.024 58.000 -0.207 0.000 1.248 4 F CB 0.463 39.340 39.000 -0.205 0.000 1.338 4 F HN 0.324 nan 8.300 nan 0.000 0.524 5 R N -0.348 120.235 120.500 0.139 0.000 2.764 5 R HA 0.576 4.916 4.340 0.000 0.000 0.270 5 R C -1.770 174.483 176.300 -0.079 0.000 1.014 5 R CA -0.760 55.264 56.100 -0.127 0.000 0.904 5 R CB 1.612 31.857 30.300 -0.091 0.000 1.236 5 R HN 0.734 nan 8.270 nan 0.000 0.466 6 F N 0.180 120.090 119.950 -0.068 0.000 2.611 6 F HA 0.544 5.071 4.527 0.000 0.000 0.374 6 F C 0.704 176.366 175.800 -0.231 0.000 1.110 6 F CA -1.292 56.620 58.000 -0.146 0.000 1.090 6 F CB 1.083 40.028 39.000 -0.093 0.000 1.388 6 F HN 0.586 nan 8.300 nan 0.000 0.501 7 C N -0.190 119.044 119.300 -0.110 0.000 2.380 7 C HA 0.717 5.177 4.460 0.000 0.000 0.393 7 C C 0.571 175.433 174.990 -0.214 0.000 1.284 7 C CA -1.013 57.677 59.018 -0.548 0.000 2.033 7 C CB 1.338 28.599 27.740 -0.798 0.000 2.165 7 C HN 0.918 nan 8.230 nan 0.000 0.540 8 R N 0.712 121.130 120.500 -0.137 0.000 2.615 8 R HA 0.270 4.610 4.340 0.000 0.000 0.178 8 R C 1.255 177.607 176.300 0.087 0.000 0.958 8 R CA 0.271 56.426 56.100 0.092 0.000 1.275 8 R CB -0.224 30.216 30.300 0.235 0.000 1.207 8 R HN 0.865 nan 8.270 nan 0.000 0.535 9 D N 0.344 120.813 120.400 0.114 0.000 3.447 9 D HA -0.367 4.273 4.640 0.000 0.000 0.488 9 D C 1.382 177.714 176.300 0.053 0.000 0.709 9 D CA 2.408 56.460 54.000 0.087 0.000 1.484 9 D CB -1.249 39.616 40.800 0.108 0.000 0.486 9 D HN 0.700 nan 8.370 nan 0.000 0.406 10 C N 0.751 120.076 119.300 0.043 0.000 2.693 10 C HA 0.424 4.884 4.460 0.000 0.000 0.286 10 C C 0.772 175.755 174.990 -0.012 0.000 1.277 10 C CA -0.276 58.750 59.018 0.014 0.000 1.705 10 C CB -1.709 26.038 27.740 0.011 0.000 1.879 10 C HN 0.489 nan 8.230 nan 0.000 0.607 11 N N 2.471 121.169 118.700 -0.004 0.000 2.844 11 N HA -0.233 4.507 4.740 0.000 0.000 0.298 11 N C -0.208 175.235 175.510 -0.111 0.000 1.063 11 N CA 1.034 54.079 53.050 -0.009 0.000 0.818 11 N CB -1.149 37.359 38.487 0.036 0.000 0.971 11 N HN 0.873 nan 8.380 nan 0.000 0.596 12 N N -0.117 118.505 118.700 -0.130 0.000 3.384 12 N HA 0.456 5.196 4.740 0.000 0.000 0.352 12 N C -0.456 174.888 175.510 -0.276 0.000 1.466 12 N CA -0.904 52.020 53.050 -0.210 0.000 0.629 12 N CB 0.271 38.701 38.487 -0.096 0.000 1.810 12 N HN 0.264 nan 8.380 nan 0.000 0.575 13 M N 1.482 120.993 119.600 -0.148 0.000 2.444 13 M HA 0.423 4.903 4.480 0.000 0.000 0.319 13 M C -1.653 174.673 176.300 0.044 0.000 1.183 13 M CA -0.168 55.049 55.300 -0.138 0.000 1.032 13 M CB 0.895 33.390 32.600 -0.174 0.000 1.569 13 M HN 0.268 nan 8.290 nan 0.000 0.468 14 L N 5.093 126.279 121.223 -0.061 0.000 2.318 14 L HA 0.382 4.722 4.340 0.000 0.000 0.277 14 L C -1.498 175.394 176.870 0.036 0.000 1.008 14 L CA -0.776 54.087 54.840 0.038 0.000 0.846 14 L CB 0.395 42.405 42.059 -0.083 0.000 1.220 14 L HN 0.632 nan 8.230 nan 0.000 0.423 15 Y N 4.013 124.315 120.300 0.004 0.000 2.308 15 Y HA 0.376 4.926 4.550 0.000 0.000 0.329 15 Y C -1.901 174.121 175.900 0.204 0.000 1.111 15 Y CA -2.975 55.162 58.100 0.061 0.000 1.179 15 Y CB 0.421 38.900 38.460 0.032 0.000 1.201 15 Y HN 0.367 nan 8.280 nan 0.000 0.483 16 P HA 0.427 nan 4.420 nan 0.000 0.281 16 P C -0.793 176.626 177.300 0.198 0.000 1.249 16 P CA -0.575 62.757 63.100 0.387 0.000 0.810 16 P CB 1.745 33.691 31.700 0.410 0.000 1.008 17 R N 0.344 120.908 120.500 0.108 0.000 2.668 17 R HA 0.308 4.648 4.340 0.000 0.000 0.272 17 R C -0.529 175.779 176.300 0.012 0.000 1.019 17 R CA -0.766 55.371 56.100 0.061 0.000 0.894 17 R CB 2.383 32.721 30.300 0.063 0.000 1.228 17 R HN 0.558 nan 8.270 nan 0.000 0.460 18 E N 1.635 121.840 120.200 0.009 0.000 2.266 18 E HA 0.030 4.380 4.350 0.000 0.000 0.277 18 E C -0.951 175.644 176.600 -0.008 0.000 1.018 18 E CA -0.418 55.977 56.400 -0.008 0.000 0.840 18 E CB 1.156 30.855 29.700 -0.002 0.000 1.082 18 E HN 0.375 nan 8.360 nan 0.000 0.395 19 D N 4.678 125.068 120.400 -0.017 0.000 2.468 19 D HA 0.050 4.690 4.640 0.000 0.000 0.218 19 D C 0.577 176.871 176.300 -0.009 0.000 1.155 19 D CA 0.018 54.010 54.000 -0.013 0.000 0.924 19 D CB 0.605 41.394 40.800 -0.018 0.000 1.029 19 D HN 0.450 nan 8.370 nan 0.000 0.515 20 K N 2.032 122.429 120.400 -0.005 0.000 2.020 20 K HA -0.200 4.120 4.320 0.000 0.000 0.212 20 K C 1.590 178.188 176.600 -0.004 0.000 1.050 20 K CA 1.057 57.342 56.287 -0.003 0.000 0.929 20 K CB 0.167 32.666 32.500 -0.001 0.000 0.714 20 K HN 0.458 nan 8.250 nan 0.000 0.443 21 E N 0.308 120.505 120.200 -0.004 0.000 2.274 21 E HA -0.098 4.252 4.350 0.000 0.000 0.194 21 E C 1.249 177.846 176.600 -0.005 0.000 0.996 21 E CA 0.543 56.940 56.400 -0.004 0.000 0.840 21 E CB 0.258 29.956 29.700 -0.004 0.000 0.772 21 E HN 0.228 nan 8.360 nan 0.000 0.491 22 N N 0.604 119.300 118.700 -0.007 0.000 2.184 22 N HA 0.006 4.746 4.740 0.000 0.000 0.206 22 N C -0.750 174.754 175.510 -0.010 0.000 1.151 22 N CA 0.074 53.119 53.050 -0.008 0.000 0.878 22 N CB 0.523 39.004 38.487 -0.010 0.000 1.014 22 N HN 0.016 nan 8.380 nan 0.000 0.512 23 N N 1.361 120.055 118.700 -0.010 0.000 2.610 23 N HA -0.200 4.540 4.740 0.000 0.000 0.271 23 N C -0.920 174.580 175.510 -0.017 0.000 1.146 23 N CA 0.775 53.818 53.050 -0.011 0.000 0.711 23 N CB -0.802 37.680 38.487 -0.008 0.000 0.883 23 N HN 0.563 nan 8.380 nan 0.000 0.548 24 R N -1.732 118.753 120.500 -0.026 0.000 2.709 24 R HA 0.634 4.974 4.340 0.000 0.000 0.270 24 R C -1.676 174.587 176.300 -0.062 0.000 1.038 24 R CA -1.180 54.897 56.100 -0.040 0.000 0.872 24 R CB 0.755 31.033 30.300 -0.036 0.000 1.259 24 R HN 0.031 nan 8.270 nan 0.000 0.473 25 L N 1.869 123.032 121.223 -0.101 0.000 2.312 25 L HA 0.600 4.940 4.340 0.000 0.000 0.281 25 L C -1.386 175.341 176.870 -0.238 0.000 1.070 25 L CA -0.316 54.418 54.840 -0.176 0.000 0.805 25 L CB 1.266 43.180 42.059 -0.241 0.000 1.174 25 L HN 0.656 nan 8.230 nan 0.000 0.434 26 L N 5.055 126.138 121.223 -0.233 0.000 2.401 26 L HA 0.511 4.851 4.340 0.000 0.000 0.266 26 L C -0.941 175.844 176.870 -0.142 0.000 0.991 26 L CA -0.432 54.306 54.840 -0.170 0.000 0.818 26 L CB 1.978 44.019 42.059 -0.031 0.000 1.321 26 L HN 0.508 nan 8.230 nan 0.000 0.413 27 F N 0.918 120.935 119.950 0.112 0.000 2.440 27 F HA 0.548 5.075 4.527 0.000 0.000 0.328 27 F C 0.460 176.353 175.800 0.155 0.000 1.070 27 F CA -0.361 57.713 58.000 0.123 0.000 1.011 27 F CB 1.980 41.048 39.000 0.114 0.000 1.226 27 F HN 0.574 nan 8.300 nan 0.000 0.491 28 E N -0.325 120.096 120.200 0.369 0.000 2.408 28 E HA 0.524 4.874 4.350 0.000 0.000 0.266 28 E C -1.911 174.803 176.600 0.191 0.000 1.025 28 E CA -1.068 55.494 56.400 0.270 0.000 0.881 28 E CB 1.869 31.684 29.700 0.193 0.000 1.660 28 E HN 0.578 nan 8.360 nan 0.000 0.458 29 C N 0.087 119.465 119.300 0.130 0.000 2.507 29 C HA 0.619 5.080 4.460 0.000 0.000 0.319 29 C C -0.019 174.942 174.990 -0.048 0.000 1.208 29 C CA -0.488 58.560 59.018 0.049 0.000 1.619 29 C CB 0.806 28.580 27.740 0.058 0.000 2.230 29 C HN 0.789 nan 8.230 nan 0.000 0.492 30 R N 3.113 123.513 120.500 -0.166 0.000 2.633 30 R HA 0.199 4.539 4.340 0.000 0.000 0.348 30 R C 0.604 176.821 176.300 -0.139 0.000 1.100 30 R CA 0.005 55.959 56.100 -0.243 0.000 1.068 30 R CB 0.514 30.482 30.300 -0.554 0.000 1.351 30 R HN 0.857 nan 8.270 nan 0.000 0.575 31 T N -1.322 113.190 114.554 -0.070 0.000 3.138 31 T HA 0.008 4.358 4.350 0.000 0.000 0.245 31 T C 1.538 176.229 174.700 -0.015 0.000 0.982 31 T CA 0.351 62.427 62.100 -0.040 0.000 1.134 31 T CB 0.031 68.882 68.868 -0.027 0.000 1.032 31 T HN 0.429 nan 8.240 nan 0.000 0.442 32 C N 0.458 119.764 119.300 0.010 0.000 2.369 32 C HA 0.763 5.223 4.460 0.000 0.000 0.070 32 C C 1.591 176.605 174.990 0.039 0.000 2.339 32 C CA 0.026 59.063 59.018 0.033 0.000 1.698 32 C CB 0.290 28.070 27.740 0.067 0.000 2.625 32 C HN 0.312 nan 8.230 nan 0.000 0.323 33 S N -1.795 113.953 115.700 0.079 0.000 2.702 33 S HA 0.207 4.677 4.470 0.000 0.000 0.257 33 S C -0.262 174.416 174.600 0.130 0.000 0.981 33 S CA -0.431 57.813 58.200 0.073 0.000 1.414 33 S CB -0.567 62.656 63.200 0.038 0.000 1.239 33 S HN 0.655 nan 8.310 nan 0.000 0.676 34 Y N 2.843 123.159 120.300 0.027 0.000 2.890 34 Y HA 0.174 4.724 4.550 0.000 0.000 0.341 34 Y C -0.515 175.419 175.900 0.056 0.000 1.269 34 Y CA 0.761 58.887 58.100 0.044 0.000 1.517 34 Y CB 0.407 38.900 38.460 0.056 0.000 1.314 34 Y HN 0.010 nan 8.280 nan 0.000 0.622 35 V N 5.751 125.776 119.914 0.185 0.000 2.817 35 V HA 0.278 4.398 4.120 0.000 0.000 0.303 35 V C -1.191 174.985 176.094 0.136 0.000 1.151 35 V CA -0.928 61.520 62.300 0.247 0.000 0.929 35 V CB 1.872 33.746 31.823 0.086 0.000 1.030 35 V HN 0.785 nan 8.190 nan 0.000 0.427 36 E N 2.672 123.071 120.200 0.332 0.000 2.343 36 E HA 0.631 4.982 4.350 0.000 0.000 0.270 36 E C -0.651 176.043 176.600 0.156 0.000 0.895 36 E CA -1.018 55.535 56.400 0.256 0.000 0.767 36 E CB 2.559 32.532 29.700 0.455 0.000 1.248 36 E HN 0.767 nan 8.360 nan 0.000 0.440 37 E N 1.285 121.535 120.200 0.083 0.000 2.416 37 E HA 0.327 4.677 4.350 0.000 0.000 0.254 37 E C -0.271 176.307 176.600 -0.037 0.000 1.241 37 E CA -0.699 55.704 56.400 0.005 0.000 0.969 37 E CB 0.455 30.158 29.700 0.006 0.000 0.999 37 E HN 0.573 nan 8.360 nan 0.000 0.481 38 A N 0.624 123.356 122.820 -0.146 0.000 2.462 38 A HA 0.332 4.652 4.320 0.000 0.000 0.243 38 A C 0.967 178.543 177.584 -0.014 0.000 1.076 38 A CA 0.246 52.141 52.037 -0.237 0.000 0.773 38 A CB 0.484 19.350 19.000 -0.224 0.000 1.010 38 A HN 0.760 nan 8.150 nan 0.000 0.493 39 G N -0.021 108.847 108.800 0.114 0.000 2.490 39 G HA2 0.347 4.307 3.960 0.000 0.000 0.211 39 G HA3 0.347 4.307 3.960 0.000 0.000 0.211 39 G C 0.652 175.612 174.900 0.101 0.000 1.159 39 G CA 1.072 46.264 45.100 0.153 0.000 0.819 39 G HN 1.124 nan 8.290 nan 0.000 0.539 40 S N -0.674 115.094 115.700 0.114 0.000 2.579 40 S HA 0.547 5.017 4.470 0.000 0.000 0.272 40 S C -2.293 172.345 174.600 0.064 0.000 1.141 40 S CA -0.915 57.333 58.200 0.079 0.000 0.843 40 S CB 2.128 65.382 63.200 0.091 0.000 1.122 40 S HN -0.042 nan 8.310 nan 0.000 0.468 41 P HA 0.165 nan 4.420 nan 0.000 0.245 41 P C -0.060 177.279 177.300 0.066 0.000 1.212 41 P CA 0.041 63.161 63.100 0.034 0.000 0.774 41 P CB -0.165 31.548 31.700 0.022 0.000 0.999 42 L N 0.675 121.954 121.223 0.092 0.000 2.255 42 L HA 0.169 4.509 4.340 0.000 0.000 0.289 42 L C 0.929 177.903 176.870 0.174 0.000 1.046 42 L CA -0.035 54.870 54.840 0.109 0.000 0.816 42 L CB 1.020 43.127 42.059 0.079 0.000 1.197 42 L HN -0.331 nan 8.230 nan 0.000 0.427 43 V N 5.395 125.425 119.914 0.194 0.000 2.795 43 V HA 0.158 4.278 4.120 0.000 0.000 0.243 43 V C -0.201 176.065 176.094 0.287 0.000 1.069 43 V CA 0.367 62.824 62.300 0.262 0.000 1.089 43 V CB -0.429 31.543 31.823 0.249 0.000 0.756 43 V HN 0.772 nan 8.190 nan 0.000 0.471 44 Y N 0.594 120.952 120.300 0.097 0.000 2.513 44 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 44 Y C -0.706 175.241 175.900 0.078 0.000 1.055 44 Y CA -1.480 56.670 58.100 0.084 0.000 1.020 44 Y CB 1.486 39.988 38.460 0.069 0.000 1.301 44 Y HN 0.053 nan 8.280 nan 0.000 0.453 45 R N 3.319 123.360 120.500 -0.766 0.000 2.621 45 R HA 0.307 4.647 4.340 0.000 0.000 0.284 45 R C -1.005 174.786 176.300 -0.848 0.000 0.998 45 R CA -0.468 55.243 56.100 -0.648 0.000 0.895 45 R CB 1.114 31.260 30.300 -0.257 0.000 1.195 45 R HN 0.970 nan 8.270 nan 0.000 0.450 46 H N 2.226 120.906 119.070 -0.650 0.000 2.506 46 H HA 0.260 4.816 4.556 0.000 0.000 0.289 46 H C -0.701 174.543 175.328 -0.140 0.000 1.009 46 H CA 1.034 56.891 56.048 -0.318 0.000 1.303 46 H CB 0.406 30.126 29.762 -0.070 0.000 1.453 46 H HN 0.777 nan 8.280 nan 0.000 0.526 47 E N 0.069 120.166 120.200 -0.172 0.000 4.247 47 E HA -0.201 4.149 4.350 0.000 0.000 0.264 47 E C 0.201 176.645 176.600 -0.259 0.000 1.893 47 E CA 0.337 56.632 56.400 -0.175 0.000 1.098 47 E CB -0.546 29.066 29.700 -0.147 0.000 0.901 47 E HN 0.514 nan 8.360 nan 0.000 0.336 48 L N 3.712 124.835 121.223 -0.167 0.000 2.189 48 L HA 0.156 4.496 4.340 0.000 0.000 0.199 48 L C 1.410 178.226 176.870 -0.089 0.000 1.074 48 L CA 0.484 55.239 54.840 -0.142 0.000 0.783 48 L CB 0.083 42.115 42.059 -0.044 0.000 0.955 48 L HN 0.509 nan 8.230 nan 0.000 0.460 49 I N 1.105 121.641 120.570 -0.057 0.000 2.227 49 I HA 0.046 4.216 4.170 0.000 0.000 0.297 49 I C 0.001 176.093 176.117 -0.042 0.000 1.173 49 I CA -0.269 61.008 61.300 -0.038 0.000 1.356 49 I CB 0.113 38.101 38.000 -0.019 0.000 1.485 49 I HN 0.141 nan 8.210 nan 0.000 0.604 50 T N 3.873 118.396 114.554 -0.051 0.000 2.855 50 T HA 0.055 4.405 4.350 0.000 0.000 0.314 50 T C 0.834 175.520 174.700 -0.023 0.000 1.077 50 T CA 0.095 62.167 62.100 -0.047 0.000 1.095 50 T CB 0.886 69.719 68.868 -0.057 0.000 0.987 50 T HN 0.505 nan 8.240 nan 0.000 0.546 51 N N -0.424 118.266 118.700 -0.015 0.000 2.036 51 N HA 0.189 4.929 4.740 0.000 0.000 0.228 51 N C -0.206 175.313 175.510 0.015 0.000 1.368 51 N CA -0.236 52.820 53.050 0.011 0.000 0.846 51 N CB 0.355 38.849 38.487 0.012 0.000 1.145 51 N HN 0.731 nan 8.380 nan 0.000 0.502 52 I N -1.811 118.754 120.570 -0.009 0.000 2.371 52 I HA 0.682 4.852 4.170 0.000 0.000 0.290 52 I C 0.994 177.099 176.117 -0.020 0.000 1.028 52 I CA -0.011 61.282 61.300 -0.011 0.000 1.345 52 I CB 0.838 38.821 38.000 -0.028 0.000 1.407 52 I HN 0.130 nan 8.210 nan 0.000 0.501 53 G N 3.717 112.510 108.800 -0.012 0.000 2.192 53 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 53 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 53 G C 0.551 175.415 174.900 -0.060 0.000 0.999 53 G CA 0.167 45.241 45.100 -0.043 0.000 0.659 53 G HN 0.746 nan 8.290 nan 0.000 0.503 54 E N 0.008 120.218 120.200 0.016 0.000 2.267 54 E HA -0.026 4.324 4.350 0.000 0.000 0.197 54 E C 0.889 177.502 176.600 0.021 0.000 0.998 54 E CA 1.366 57.803 56.400 0.062 0.000 0.830 54 E CB -0.043 29.902 29.700 0.409 0.000 0.751 54 E HN 0.401 nan 8.360 nan 0.000 0.491 55 T N 0.345 114.944 114.554 0.075 0.000 3.633 55 T HA 0.337 4.687 4.350 0.000 0.000 0.278 55 T C -0.384 174.324 174.700 0.014 0.000 0.991 55 T CA -0.298 61.864 62.100 0.103 0.000 1.036 55 T CB 0.767 69.794 68.868 0.266 0.000 1.148 55 T HN 0.133 nan 8.240 nan 0.000 0.501 56 A N 1.063 123.833 122.820 -0.083 0.000 2.540 56 A HA 0.562 4.882 4.320 0.000 0.000 0.239 56 A C 1.242 178.793 177.584 -0.054 0.000 1.061 56 A CA 0.537 52.531 52.037 -0.071 0.000 0.758 56 A CB -0.649 18.286 19.000 -0.107 0.000 0.991 56 A HN 1.156 nan 8.150 nan 0.000 0.502 57 G N 0.633 109.423 108.800 -0.016 0.000 2.511 57 G HA2 0.070 4.030 3.960 0.000 0.000 0.175 57 G HA3 0.070 4.030 3.960 0.000 0.000 0.175 57 G C -0.171 174.755 174.900 0.043 0.000 0.233 57 G CA 0.139 45.241 45.100 0.005 0.000 1.033 57 G HN 1.730 nan 8.290 nan 0.000 0.464 58 V N 4.665 124.621 119.914 0.070 0.000 2.656 58 V HA 0.157 4.277 4.120 0.000 0.000 0.312 58 V C 0.978 177.121 176.094 0.082 0.000 1.181 58 V CA -0.385 61.982 62.300 0.113 0.000 1.250 58 V CB 0.705 32.620 31.823 0.153 0.000 1.468 58 V HN 0.809 nan 8.190 nan 0.000 0.651 59 V N 0.924 120.874 119.914 0.060 0.000 2.975 59 V HA -0.165 3.955 4.120 0.000 0.000 0.300 59 V C 1.845 177.971 176.094 0.052 0.000 1.186 59 V CA 0.612 62.940 62.300 0.047 0.000 1.311 59 V CB 0.424 32.268 31.823 0.035 0.000 0.917 59 V HN 0.836 nan 8.190 nan 0.000 0.512 60 Q N 1.296 121.123 119.800 0.045 0.000 2.576 60 Q HA -0.142 4.198 4.340 0.000 0.000 0.218 60 Q C 1.123 177.148 176.000 0.042 0.000 0.983 60 Q CA 1.420 57.250 55.803 0.045 0.000 0.920 60 Q CB -0.080 28.681 28.738 0.038 0.000 0.973 60 Q HN 0.822 nan 8.270 nan 0.000 0.528 61 D N -0.411 120.013 120.400 0.040 0.000 2.349 61 D HA -0.011 4.629 4.640 0.000 0.000 0.214 61 D C 1.198 177.522 176.300 0.040 0.000 1.063 61 D CA 0.019 54.040 54.000 0.035 0.000 0.847 61 D CB 0.150 40.967 40.800 0.028 0.000 0.933 61 D HN 0.407 nan 8.370 nan 0.000 0.513 62 I N 0.804 121.405 120.570 0.052 0.000 3.164 62 I HA -0.105 4.065 4.170 0.000 0.000 0.278 62 I C 1.558 177.702 176.117 0.045 0.000 1.320 62 I CA 0.750 62.087 61.300 0.061 0.000 1.422 62 I CB 0.135 38.188 38.000 0.089 0.000 1.066 62 I HN -0.103 nan 8.210 nan 0.000 0.503 63 G N -0.436 108.388 108.800 0.041 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 1.383 176.302 174.900 0.031 0.000 1.139 63 G CA 0.523 45.645 45.100 0.037 0.000 0.771 63 G HN 0.508 nan 8.290 nan 0.000 0.535 64 S N -0.138 115.579 115.700 0.029 0.000 2.593 64 S HA 0.070 4.540 4.470 0.000 0.000 0.217 64 S C 0.402 175.014 174.600 0.019 0.000 0.966 64 S CA -0.140 58.074 58.200 0.023 0.000 0.914 64 S CB 0.163 63.376 63.200 0.021 0.000 0.776 64 S HN 0.224 nan 8.310 nan 0.000 0.523 65 D N 3.078 123.490 120.400 0.021 0.000 2.380 65 D HA 0.200 4.840 4.640 0.000 0.000 0.230 65 D C -1.324 174.983 176.300 0.011 0.000 1.154 65 D CA -1.849 52.160 54.000 0.015 0.000 0.859 65 D CB 1.850 42.662 40.800 0.019 0.000 1.045 65 D HN 0.104 nan 8.370 nan 0.000 0.495 66 P HA -0.149 nan 4.420 nan 0.000 0.219 66 P C 1.372 178.671 177.300 -0.003 0.000 1.150 66 P CA 1.076 64.180 63.100 0.006 0.000 0.814 66 P CB -0.083 31.620 31.700 0.005 0.000 0.787 67 T N -1.973 112.576 114.554 -0.009 0.000 2.822 67 T HA -0.104 4.246 4.350 0.000 0.000 0.270 67 T C 1.176 175.853 174.700 -0.038 0.000 1.064 67 T CA 0.612 62.699 62.100 -0.022 0.000 1.131 67 T CB -1.072 67.782 68.868 -0.023 0.000 0.858 67 T HN -0.005 nan 8.240 nan 0.000 0.483 68 L N 2.501 123.704 121.223 -0.034 0.000 2.466 68 L HA 0.403 4.743 4.340 0.000 0.000 0.257 68 L C -1.781 175.050 176.870 -0.066 0.000 1.189 68 L CA -2.280 52.520 54.840 -0.067 0.000 0.813 68 L CB 0.368 42.401 42.059 -0.043 0.000 1.118 68 L HN 0.141 nan 8.230 nan 0.000 0.471 69 P HA 0.403 nan 4.420 nan 0.000 0.285 69 P C -1.381 176.050 177.300 0.218 0.000 1.269 69 P CA -0.762 62.324 63.100 -0.023 0.000 0.844 69 P CB 1.655 33.196 31.700 -0.267 0.000 1.094 70 R N 0.289 120.965 120.500 0.293 0.000 2.873 70 R HA 0.735 5.075 4.340 0.000 0.000 0.264 70 R C 0.094 176.523 176.300 0.215 0.000 1.026 70 R CA -0.644 55.608 56.100 0.252 0.000 1.002 70 R CB 1.620 32.000 30.300 0.134 0.000 1.174 70 R HN 0.744 nan 8.270 nan 0.000 0.488 71 S N -1.316 114.439 115.700 0.091 0.000 2.618 71 S HA 0.338 4.808 4.470 0.000 0.000 0.277 71 S C -0.516 174.108 174.600 0.040 0.000 1.138 71 S CA -0.803 57.394 58.200 -0.005 0.000 0.844 71 S CB 2.056 65.167 63.200 -0.147 0.000 1.127 71 S HN 0.628 nan 8.310 nan 0.000 0.474 72 D N -0.233 120.180 120.400 0.022 0.000 2.593 72 D HA 0.194 4.834 4.640 0.000 0.000 0.241 72 D C 0.239 176.549 176.300 0.016 0.000 1.257 72 D CA -0.487 53.529 54.000 0.027 0.000 0.828 72 D CB 0.062 40.874 40.800 0.020 0.000 1.049 72 D HN 0.407 nan 8.370 nan 0.000 0.490 73 R N 0.895 121.404 120.500 0.014 0.000 2.574 73 R HA 0.378 4.718 4.340 0.000 0.000 0.266 73 R C 0.577 176.878 176.300 0.002 0.000 1.157 73 R CA -0.468 55.626 56.100 -0.009 0.000 1.187 73 R CB 0.683 30.947 30.300 -0.060 0.000 1.179 73 R HN 0.276 nan 8.270 nan 0.000 0.600 74 E N -0.118 120.059 120.200 -0.038 0.000 2.227 74 E HA 0.344 4.694 4.350 0.000 0.000 0.268 74 E C -0.587 175.846 176.600 -0.279 0.000 0.907 74 E CA -1.067 55.288 56.400 -0.075 0.000 0.786 74 E CB 1.242 30.956 29.700 0.024 0.000 1.191 74 E HN 0.617 nan 8.360 nan 0.000 0.411 75 C N 1.204 120.213 119.300 -0.484 0.000 2.563 75 C HA 0.319 4.779 4.460 0.000 0.000 0.358 75 C C -1.237 173.350 174.990 -0.672 0.000 1.336 75 C CA -1.272 57.159 59.018 -0.979 0.000 2.454 75 C CB 0.090 27.310 27.740 -0.866 0.000 2.448 75 C HN 0.718 nan 8.230 nan 0.000 0.670 76 P HA -0.041 nan 4.420 nan 0.000 0.220 76 P C 0.998 178.010 177.300 -0.479 0.000 1.148 76 P CA 1.612 64.471 63.100 -0.401 0.000 0.803 76 P CB 0.116 31.677 31.700 -0.232 0.000 0.782 77 K N -1.203 118.879 120.400 -0.530 0.000 2.446 77 K HA 0.082 4.402 4.320 0.000 0.000 0.238 77 K C 1.889 178.202 176.600 -0.478 0.000 1.193 77 K CA 0.904 56.904 56.287 -0.477 0.000 0.782 77 K CB -0.912 31.348 32.500 -0.401 0.000 1.506 77 K HN 0.097 nan 8.250 nan 0.000 0.417 78 C N 2.244 121.347 119.300 -0.328 0.000 2.503 78 C HA 0.133 4.593 4.460 0.000 0.000 0.285 78 C C 0.574 175.497 174.990 -0.111 0.000 1.473 78 C CA -0.264 58.644 59.018 -0.184 0.000 1.708 78 C CB -2.009 25.666 27.740 -0.107 0.000 1.638 78 C HN 0.480 nan 8.230 nan 0.000 0.585 79 H N 0.740 119.723 119.070 -0.146 0.000 2.767 79 H HA -0.162 4.394 4.556 0.000 0.000 0.309 79 H C 1.033 176.305 175.328 -0.094 0.000 1.061 79 H CA 1.330 57.302 56.048 -0.127 0.000 1.166 79 H CB -1.666 28.038 29.762 -0.096 0.000 1.363 79 H HN 0.703 nan 8.280 nan 0.000 0.376 80 S N -0.324 115.371 115.700 -0.009 0.000 2.634 80 S HA 0.319 4.789 4.470 0.000 0.000 0.254 80 S C 1.447 176.056 174.600 0.015 0.000 1.299 80 S CA -0.225 57.980 58.200 0.009 0.000 0.974 80 S CB 0.979 64.183 63.200 0.008 0.000 1.001 80 S HN 0.441 nan 8.310 nan 0.000 0.584 81 R N 0.018 120.536 120.500 0.030 0.000 2.599 81 R HA 0.227 4.567 4.340 0.000 0.000 0.451 81 R C -0.976 175.358 176.300 0.056 0.000 0.988 81 R CA -0.001 56.122 56.100 0.038 0.000 1.085 81 R CB 0.589 30.904 30.300 0.024 0.000 1.452 81 R HN 0.525 nan 8.270 nan 0.000 0.596 82 E N 1.511 121.755 120.200 0.074 0.000 2.437 82 E HA 0.268 4.618 4.350 0.000 0.000 0.238 82 E C -0.997 175.679 176.600 0.127 0.000 0.969 82 E CA -0.510 55.941 56.400 0.086 0.000 0.759 82 E CB 1.084 30.824 29.700 0.067 0.000 1.283 82 E HN 0.127 nan 8.360 nan 0.000 0.416 83 N N 1.551 120.344 118.700 0.155 0.000 2.269 83 N HA 0.350 5.090 4.740 0.000 0.000 0.304 83 N C -1.300 174.317 175.510 0.178 0.000 1.072 83 N CA -0.574 52.602 53.050 0.210 0.000 0.802 83 N CB 2.888 41.570 38.487 0.325 0.000 1.348 83 N HN 0.164 nan 8.380 nan 0.000 0.484 84 V N 3.766 123.762 119.914 0.135 0.000 2.380 84 V HA 0.532 4.652 4.120 0.000 0.000 0.286 84 V C -0.952 175.114 176.094 -0.047 0.000 1.015 84 V CA -0.692 61.670 62.300 0.103 0.000 0.834 84 V CB -0.313 31.523 31.823 0.021 0.000 1.009 84 V HN 0.603 nan 8.190 nan 0.000 0.428 85 F N 6.412 126.116 119.950 -0.411 0.000 2.457 85 F HA 0.993 5.520 4.527 0.000 0.000 0.330 85 F C -0.437 175.065 175.800 -0.497 0.000 1.069 85 F CA -0.784 56.797 58.000 -0.699 0.000 1.009 85 F CB 1.330 39.770 39.000 -0.932 0.000 1.276 85 F HN 0.512 nan 8.300 nan 0.000 0.492 86 F N -1.475 118.306 119.950 -0.282 0.000 3.881 86 F HA 0.642 5.169 4.527 0.000 0.000 0.331 86 F C -1.614 173.997 175.800 -0.316 0.000 1.173 86 F CA -1.860 55.921 58.000 -0.365 0.000 0.897 86 F CB 0.395 39.222 39.000 -0.288 0.000 1.707 86 F HN 0.532 nan 8.300 nan 0.000 0.522 87 Q N -0.429 119.365 119.800 -0.009 0.000 2.501 87 Q HA 0.458 4.798 4.340 0.000 0.000 0.288 87 Q C -1.069 174.564 176.000 -0.611 0.000 1.051 87 Q CA -1.310 54.332 55.803 -0.267 0.000 0.788 87 Q CB 2.537 31.171 28.738 -0.173 0.000 1.469 87 Q HN 0.752 nan 8.270 nan 0.000 0.416 88 S N 1.320 116.619 115.700 -0.668 0.000 2.998 88 S HA -0.103 4.367 4.470 0.000 0.000 0.348 88 S C 0.774 175.110 174.600 -0.441 0.000 1.210 88 S CA 0.183 58.010 58.200 -0.622 0.000 1.118 88 S CB 0.234 63.266 63.200 -0.280 0.000 0.832 88 S HN 0.427 nan 8.310 nan 0.000 0.516 89 Q N 2.932 122.439 119.800 -0.488 0.000 2.541 89 Q HA -0.049 4.291 4.340 0.000 0.000 0.215 89 Q C 0.760 176.623 176.000 -0.229 0.000 0.977 89 Q CA 0.472 56.056 55.803 -0.365 0.000 0.934 89 Q CB -0.171 28.335 28.738 -0.386 0.000 0.988 89 Q HN 0.803 nan 8.270 nan 0.000 0.521 90 Q N 1.978 121.662 119.800 -0.194 0.000 2.513 90 Q HA 0.011 4.351 4.340 0.000 0.000 0.227 90 Q C -0.543 175.390 176.000 -0.111 0.000 1.257 90 Q CA -0.301 55.427 55.803 -0.124 0.000 0.915 90 Q CB 0.307 28.991 28.738 -0.089 0.000 1.507 90 Q HN -0.066 nan 8.270 nan 0.000 0.543 91 R N 3.555 123.991 120.500 -0.107 0.000 2.630 91 R HA 0.029 4.369 4.340 0.000 0.000 0.286 91 R C -0.268 175.992 176.300 -0.066 0.000 1.391 91 R CA 0.427 56.473 56.100 -0.090 0.000 1.027 91 R CB -0.754 29.496 30.300 -0.083 0.000 1.099 91 R HN 0.521 nan 8.270 nan 0.000 0.525 92 R N 0.908 121.371 120.500 -0.061 0.000 2.771 92 R HA 0.217 4.557 4.340 0.000 0.000 0.274 92 R C 0.495 176.773 176.300 -0.038 0.000 0.987 92 R CA -0.692 55.381 56.100 -0.045 0.000 0.908 92 R CB 1.640 31.916 30.300 -0.040 0.000 1.213 92 R HN 0.206 nan 8.270 nan 0.000 0.468 93 K N 1.009 121.392 120.400 -0.029 0.000 1.984 93 K HA -0.132 4.188 4.320 0.000 0.000 0.209 93 K C 1.059 177.648 176.600 -0.018 0.000 1.046 93 K CA 1.872 58.145 56.287 -0.023 0.000 0.934 93 K CB -0.045 32.444 32.500 -0.018 0.000 0.717 93 K HN 0.682 nan 8.250 nan 0.000 0.438 94 D N 1.100 121.492 120.400 -0.014 0.000 2.228 94 D HA -0.123 4.517 4.640 0.000 0.000 0.203 94 D C 0.258 176.555 176.300 -0.005 0.000 0.988 94 D CA 0.782 54.778 54.000 -0.007 0.000 0.864 94 D CB -1.022 39.775 40.800 -0.005 0.000 0.928 94 D HN 0.024 nan 8.370 nan 0.000 0.469 95 T N 1.415 115.962 114.554 -0.012 0.000 2.902 95 T HA 0.070 4.420 4.350 0.000 0.000 0.317 95 T C 0.763 175.465 174.700 0.003 0.000 1.064 95 T CA 0.515 62.610 62.100 -0.009 0.000 1.130 95 T CB 0.575 69.424 68.868 -0.032 0.000 1.073 95 T HN 0.362 nan 8.240 nan 0.000 0.524 96 S N 2.116 117.830 115.700 0.023 0.000 2.669 96 S HA 0.512 4.982 4.470 0.000 0.000 0.270 96 S C 0.325 174.952 174.600 0.044 0.000 1.225 96 S CA -1.069 57.156 58.200 0.041 0.000 0.991 96 S CB 0.805 64.044 63.200 0.064 0.000 0.987 96 S HN 0.655 nan 8.310 nan 0.000 0.552 97 M N 1.654 121.288 119.600 0.055 0.000 3.076 97 M HA 0.277 4.757 4.480 0.000 0.000 0.296 97 M C -1.074 175.288 176.300 0.103 0.000 1.185 97 M CA -0.318 55.017 55.300 0.057 0.000 0.932 97 M CB 0.355 32.978 32.600 0.038 0.000 1.288 97 M HN 0.369 nan 8.290 nan 0.000 0.536 98 V N 1.084 121.097 119.914 0.164 0.000 2.904 98 V HA 0.433 4.553 4.120 0.000 0.000 0.305 98 V C 0.247 176.531 176.094 0.316 0.000 1.067 98 V CA -0.745 61.686 62.300 0.218 0.000 1.044 98 V CB 1.751 33.705 31.823 0.217 0.000 1.050 98 V HN 0.413 nan 8.190 nan 0.000 0.475 99 L N 2.264 123.661 121.223 0.290 0.000 2.322 99 L HA 0.552 4.892 4.340 0.000 0.000 0.279 99 L C -1.143 175.916 176.870 0.315 0.000 1.036 99 L CA -0.307 54.659 54.840 0.208 0.000 0.807 99 L CB 1.121 43.082 42.059 -0.162 0.000 1.226 99 L HN 0.405 nan 8.230 nan 0.000 0.433 100 F N 2.217 122.065 119.950 -0.170 0.000 2.402 100 F HA 0.537 5.064 4.527 0.000 0.000 0.355 100 F C -0.109 175.415 175.800 -0.460 0.000 1.123 100 F CA -0.983 56.960 58.000 -0.095 0.000 1.021 100 F CB 0.922 40.057 39.000 0.226 0.000 1.160 100 F HN 0.115 nan 8.300 nan 0.000 0.451 101 F N 1.748 121.431 119.950 -0.445 0.000 2.497 101 F HA 0.812 5.339 4.527 0.000 0.000 0.331 101 F C -0.047 175.511 175.800 -0.404 0.000 1.060 101 F CA -1.431 56.209 58.000 -0.600 0.000 0.989 101 F CB 1.263 39.575 39.000 -1.146 0.000 1.245 101 F HN 0.036 nan 8.300 nan 0.000 0.486 102 V N 0.546 120.490 119.914 0.050 0.000 2.971 102 V HA 0.375 4.495 4.120 0.000 0.000 0.309 102 V C -1.025 175.227 176.094 0.264 0.000 1.130 102 V CA -1.058 61.339 62.300 0.163 0.000 0.964 102 V CB 2.255 34.096 31.823 0.030 0.000 1.029 102 V HN 1.008 nan 8.190 nan 0.000 0.427 103 C N 4.279 123.742 119.300 0.271 0.000 2.366 103 C HA 0.578 5.038 4.460 0.000 0.000 0.345 103 C C 1.348 176.410 174.990 0.121 0.000 1.209 103 C CA -0.452 58.683 59.018 0.195 0.000 2.050 103 C CB 0.332 28.159 27.740 0.145 0.000 2.359 103 C HN 0.892 nan 8.230 nan 0.000 0.527 104 L N 3.638 124.917 121.223 0.093 0.000 2.611 104 L HA 0.207 4.547 4.340 0.000 0.000 0.229 104 L C 1.224 178.125 176.870 0.053 0.000 1.137 104 L CA 0.401 55.281 54.840 0.068 0.000 0.901 104 L CB -0.356 41.739 42.059 0.060 0.000 1.098 104 L HN 0.687 nan 8.230 nan 0.000 0.456 105 S N -0.749 114.981 115.700 0.051 0.000 2.843 105 S HA 0.183 4.653 4.470 0.000 0.000 0.249 105 S C 0.648 175.263 174.600 0.025 0.000 1.047 105 S CA 0.058 58.277 58.200 0.032 0.000 1.042 105 S CB 0.322 63.535 63.200 0.022 0.000 0.936 105 S HN 0.669 nan 8.310 nan 0.000 0.531 106 C N -2.125 117.200 119.300 0.042 0.000 5.735 106 C HA 0.321 4.781 4.460 0.000 0.000 0.323 106 C C 0.523 175.557 174.990 0.073 0.000 0.680 106 C CA 0.365 59.406 59.018 0.039 0.000 2.376 106 C CB -0.444 27.303 27.740 0.011 0.000 2.077 106 C HN 0.423 nan 8.230 nan 0.000 0.334 107 S N 0.747 116.512 115.700 0.108 0.000 3.362 107 S HA -0.108 4.362 4.470 0.000 0.000 0.278 107 S C -0.319 174.391 174.600 0.183 0.000 1.288 107 S CA 0.987 59.263 58.200 0.127 0.000 0.850 107 S CB -2.248 61.008 63.200 0.094 0.000 1.062 107 S HN 1.178 nan 8.310 nan 0.000 0.671 108 H N 0.829 119.960 119.070 0.101 0.000 2.547 108 H HA 0.638 5.194 4.556 0.000 0.000 0.362 108 H C 0.375 175.843 175.328 0.234 0.000 1.181 108 H CA -0.045 56.078 56.048 0.126 0.000 1.376 108 H CB 0.429 30.231 29.762 0.066 0.000 1.488 108 H HN 0.356 nan 8.280 nan 0.000 0.583 109 I N 6.081 126.438 120.570 -0.356 0.000 2.692 109 I HA 0.143 4.313 4.170 0.000 0.000 0.285 109 I C -0.713 175.301 176.117 -0.173 0.000 1.191 109 I CA -0.407 60.811 61.300 -0.137 0.000 1.128 109 I CB -0.460 37.502 38.000 -0.062 0.000 1.585 109 I HN 0.317 nan 8.210 nan 0.000 0.558 110 F N 1.072 120.898 119.950 -0.208 0.000 2.384 110 F HA 0.713 5.240 4.527 0.000 0.000 0.338 110 F C 0.503 176.310 175.800 0.012 0.000 1.103 110 F CA -0.475 57.454 58.000 -0.118 0.000 1.157 110 F CB 0.522 39.496 39.000 -0.044 0.000 1.167 110 F HN -0.003 nan 8.300 nan 0.000 0.529 111 T N 0.585 115.088 114.554 -0.085 0.000 2.902 111 T HA 0.321 4.671 4.350 0.000 0.000 0.287 111 T C 0.609 175.325 174.700 0.027 0.000 1.048 111 T CA -0.153 61.904 62.100 -0.072 0.000 0.941 111 T CB 1.157 69.885 68.868 -0.234 0.000 1.432 111 T HN 0.740 nan 8.240 nan 0.000 0.586 112 S N -0.852 114.936 115.700 0.147 0.000 2.855 112 S HA 0.221 4.691 4.470 0.000 0.000 0.249 112 S C -0.309 174.340 174.600 0.081 0.000 1.033 112 S CA -0.605 57.670 58.200 0.126 0.000 1.038 112 S CB -0.085 63.301 63.200 0.311 0.000 0.960 112 S HN 0.536 nan 8.310 nan 0.000 0.548 113 D N 2.196 122.620 120.400 0.040 0.000 2.372 113 D HA 0.204 4.844 4.640 0.000 0.000 0.243 113 D C -0.090 176.222 176.300 0.020 0.000 1.121 113 D CA 0.494 54.510 54.000 0.027 0.000 0.898 113 D CB 0.858 41.654 40.800 -0.007 0.000 1.202 113 D HN 0.411 nan 8.370 nan 0.000 0.428 114 Q N 2.137 121.951 119.800 0.023 0.000 2.563 114 Q HA 0.214 4.554 4.340 0.000 0.000 0.367 114 Q C 0.112 176.120 176.000 0.015 0.000 0.845 114 Q CA -0.213 55.600 55.803 0.017 0.000 1.077 114 Q CB 1.069 29.819 28.738 0.020 0.000 1.409 114 Q HN 0.345 nan 8.270 nan 0.000 0.396 115 K N -1.131 119.276 120.400 0.011 0.000 3.179 115 K HA 0.151 4.471 4.320 0.000 0.000 0.217 115 K C 0.136 176.740 176.600 0.006 0.000 2.086 115 K CA -0.219 56.074 56.287 0.010 0.000 1.488 115 K CB 0.580 33.088 32.500 0.014 0.000 2.388 115 K HN 0.089 nan 8.250 nan 0.000 0.586 116 N N 1.748 120.450 118.700 0.003 0.000 2.476 116 N HA 0.295 5.035 4.740 0.000 0.000 0.287 116 N C -0.960 174.544 175.510 -0.009 0.000 1.262 116 N CA 0.014 53.062 53.050 -0.003 0.000 0.980 116 N CB 1.063 39.547 38.487 -0.004 0.000 1.163 116 N HN 0.003 nan 8.380 nan 0.000 0.592 117 K N 0.972 121.364 120.400 -0.013 0.000 2.588 117 K HA 0.404 4.724 4.320 0.000 0.000 0.250 117 K C -0.984 175.603 176.600 -0.021 0.000 0.972 117 K CA -0.444 55.834 56.287 -0.015 0.000 0.821 117 K CB 2.322 34.819 32.500 -0.005 0.000 1.249 117 K HN 0.370 nan 8.250 nan 0.000 0.442 118 R N 0.562 121.041 120.500 -0.036 0.000 2.807 118 R HA 0.458 4.798 4.340 0.000 0.000 0.276 118 R C 0.023 176.307 176.300 -0.027 0.000 0.979 118 R CA -0.717 55.358 56.100 -0.041 0.000 0.928 118 R CB 1.932 32.182 30.300 -0.082 0.000 1.191 118 R HN 0.474 nan 8.270 nan 0.000 0.471 119 T N 0.259 114.806 114.554 -0.012 0.000 2.975 119 T HA 0.107 4.457 4.350 0.000 0.000 0.261 119 T C 0.163 174.864 174.700 0.001 0.000 0.984 119 T CA 0.135 62.243 62.100 0.013 0.000 0.911 119 T CB 0.507 69.393 68.868 0.030 0.000 1.127 119 T HN 0.411 nan 8.240 nan 0.000 0.514 120 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 120 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481