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 1r9s_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 0.000 174.642 174.700 -0.096 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 T N 4.074 118.531 114.554 -0.162 0.000 2.708 3 T HA 0.229 4.579 4.350 0.000 0.000 0.271 3 T C 0.422 174.950 174.700 -0.286 0.000 0.985 3 T CA 0.327 62.251 62.100 -0.293 0.000 1.229 3 T CB -0.723 68.014 68.868 -0.218 0.000 0.934 3 T HN 0.426 nan 8.240 nan 0.000 0.522 4 F N 1.663 121.435 119.950 -0.297 0.000 2.411 4 F HA 0.816 5.343 4.527 0.000 0.000 0.324 4 F C 0.288 175.749 175.800 -0.566 0.000 1.086 4 F CA -2.080 55.654 58.000 -0.443 0.000 1.028 4 F CB 0.845 39.605 39.000 -0.400 0.000 1.284 4 F HN 0.284 nan 8.300 nan 0.000 0.501 5 R N 0.539 120.872 120.500 -0.278 0.000 2.854 5 R HA 0.643 4.983 4.340 0.000 0.000 0.271 5 R C -1.862 174.279 176.300 -0.265 0.000 0.994 5 R CA -0.766 55.134 56.100 -0.333 0.000 0.945 5 R CB 1.584 31.739 30.300 -0.242 0.000 1.194 5 R HN 0.750 nan 8.270 nan 0.000 0.476 6 F N 0.595 120.584 119.950 0.066 0.000 2.483 6 F HA 0.413 4.940 4.527 0.000 0.000 0.329 6 F C 0.388 176.238 175.800 0.084 0.000 1.064 6 F CA -1.096 56.941 58.000 0.063 0.000 0.986 6 F CB 1.484 40.515 39.000 0.052 0.000 1.218 6 F HN 0.411 nan 8.300 nan 0.000 0.484 7 C N 4.325 123.809 119.300 0.307 0.000 2.593 7 C HA 0.365 4.825 4.460 0.000 0.000 0.409 7 C C 1.178 176.122 174.990 -0.077 0.000 1.304 7 C CA -0.844 58.259 59.018 0.141 0.000 2.007 7 C CB -0.446 27.398 27.740 0.174 0.000 2.614 7 C HN 1.004 nan 8.230 nan 0.000 0.585 8 R N 4.603 124.909 120.500 -0.324 0.000 3.313 8 R HA 0.138 4.478 4.340 0.000 0.000 0.183 8 R C 0.933 177.095 176.300 -0.229 0.000 0.873 8 R CA 0.677 56.641 56.100 -0.226 0.000 1.253 8 R CB -0.260 29.882 30.300 -0.264 0.000 0.675 8 R HN 0.769 nan 8.270 nan 0.000 0.479 9 D N -0.550 119.742 120.400 -0.180 0.000 4.401 9 D HA -0.352 4.288 4.640 0.000 0.000 0.275 9 D C 1.592 177.841 176.300 -0.085 0.000 0.559 9 D CA 2.497 56.422 54.000 -0.125 0.000 1.014 9 D CB -1.503 39.211 40.800 -0.144 0.000 0.502 9 D HN 0.805 nan 8.370 nan 0.000 0.351 10 C N 0.781 120.037 119.300 -0.073 0.000 2.466 10 C HA 0.183 4.643 4.460 0.000 0.000 0.283 10 C C 1.285 176.245 174.990 -0.050 0.000 1.472 10 C CA 0.332 59.325 59.018 -0.040 0.000 1.765 10 C CB -1.525 26.212 27.740 -0.006 0.000 1.724 10 C HN 0.627 nan 8.230 nan 0.000 0.560 11 N N 1.529 120.193 118.700 -0.061 0.000 2.696 11 N HA -0.214 4.526 4.740 0.000 0.000 0.249 11 N C -0.318 175.085 175.510 -0.177 0.000 1.090 11 N CA 0.865 53.852 53.050 -0.104 0.000 0.716 11 N CB -1.827 36.573 38.487 -0.144 0.000 1.020 11 N HN 0.851 nan 8.380 nan 0.000 0.548 12 N N -0.719 117.955 118.700 -0.044 0.000 2.495 12 N HA 0.339 5.079 4.740 0.000 0.000 0.294 12 N C 0.162 175.751 175.510 0.132 0.000 1.276 12 N CA -0.669 52.370 53.050 -0.017 0.000 0.973 12 N CB 0.509 39.041 38.487 0.076 0.000 1.143 12 N HN 0.181 nan 8.380 nan 0.000 0.589 13 M N 1.789 121.487 119.600 0.163 0.000 2.235 13 M HA 0.267 4.747 4.480 0.000 0.000 0.351 13 M C -1.271 175.055 176.300 0.044 0.000 1.178 13 M CA -0.294 55.106 55.300 0.168 0.000 1.143 13 M CB 0.513 33.002 32.600 -0.185 0.000 1.530 13 M HN 0.338 nan 8.290 nan 0.000 0.461 14 L N 5.669 126.915 121.223 0.038 0.000 2.276 14 L HA 0.357 4.697 4.340 0.000 0.000 0.286 14 L C -1.222 175.712 176.870 0.105 0.000 1.061 14 L CA -0.673 54.276 54.840 0.181 0.000 0.807 14 L CB 0.486 42.676 42.059 0.218 0.000 1.177 14 L HN 0.637 nan 8.230 nan 0.000 0.429 15 Y N 3.651 124.094 120.300 0.238 0.000 2.453 15 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 15 Y C -2.082 173.984 175.900 0.277 0.000 1.186 15 Y CA -2.960 55.286 58.100 0.243 0.000 1.200 15 Y CB 0.552 39.077 38.460 0.109 0.000 1.247 15 Y HN 0.372 nan 8.280 nan 0.000 0.482 16 P HA 0.461 nan 4.420 nan 0.000 0.292 16 P C -1.013 176.218 177.300 -0.116 0.000 1.283 16 P CA -0.586 62.387 63.100 -0.212 0.000 0.835 16 P CB 1.907 33.401 31.700 -0.343 0.000 1.017 17 R N 0.687 121.072 120.500 -0.191 0.000 2.739 17 R HA 0.354 4.694 4.340 0.000 0.000 0.271 17 R C -0.621 175.600 176.300 -0.131 0.000 1.010 17 R CA -0.804 55.228 56.100 -0.112 0.000 0.897 17 R CB 2.379 32.641 30.300 -0.063 0.000 1.236 17 R HN 0.536 nan 8.270 nan 0.000 0.466 18 E N 1.666 121.813 120.200 -0.089 0.000 2.175 18 E HA 0.044 4.394 4.350 0.000 0.000 0.278 18 E C -1.083 175.482 176.600 -0.058 0.000 0.969 18 E CA -0.412 55.943 56.400 -0.077 0.000 0.796 18 E CB 1.265 30.929 29.700 -0.059 0.000 1.104 18 E HN 0.424 nan 8.360 nan 0.000 0.395 19 D N 4.938 125.304 120.400 -0.056 0.000 2.468 19 D HA 0.061 4.701 4.640 0.000 0.000 0.218 19 D C 0.305 176.585 176.300 -0.033 0.000 1.155 19 D CA -0.097 53.878 54.000 -0.042 0.000 0.924 19 D CB 0.652 41.428 40.800 -0.041 0.000 1.029 19 D HN 0.465 nan 8.370 nan 0.000 0.515 20 K N 1.864 122.246 120.400 -0.029 0.000 2.360 20 K HA -0.124 4.196 4.320 0.000 0.000 0.201 20 K C 1.472 178.061 176.600 -0.019 0.000 1.046 20 K CA 0.808 57.081 56.287 -0.023 0.000 0.945 20 K CB 0.487 32.974 32.500 -0.021 0.000 0.750 20 K HN 0.493 nan 8.250 nan 0.000 0.464 21 E N 0.662 120.851 120.200 -0.019 0.000 2.046 21 E HA -0.065 4.285 4.350 0.000 0.000 0.190 21 E C 1.206 177.798 176.600 -0.014 0.000 0.982 21 E CA 0.753 57.145 56.400 -0.015 0.000 0.800 21 E CB 0.125 29.817 29.700 -0.014 0.000 0.756 21 E HN 0.298 nan 8.360 nan 0.000 0.449 22 N N 0.513 119.204 118.700 -0.016 0.000 2.177 22 N HA 0.041 4.781 4.740 0.000 0.000 0.218 22 N C -0.851 174.650 175.510 -0.015 0.000 1.182 22 N CA 0.007 53.049 53.050 -0.013 0.000 0.882 22 N CB 0.678 39.158 38.487 -0.012 0.000 1.052 22 N HN 0.043 nan 8.380 nan 0.000 0.519 23 N N 1.964 120.653 118.700 -0.019 0.000 2.573 23 N HA -0.193 4.547 4.740 0.000 0.000 0.280 23 N C -0.503 174.993 175.510 -0.023 0.000 1.187 23 N CA 0.934 53.972 53.050 -0.021 0.000 0.717 23 N CB -0.608 37.870 38.487 -0.015 0.000 0.899 23 N HN 0.601 nan 8.380 nan 0.000 0.546 24 R N -1.492 118.989 120.500 -0.033 0.000 2.752 24 R HA 0.684 5.024 4.340 0.000 0.000 0.271 24 R C -1.406 174.855 176.300 -0.065 0.000 1.026 24 R CA -1.153 54.925 56.100 -0.037 0.000 0.901 24 R CB 0.847 31.131 30.300 -0.028 0.000 1.243 24 R HN 0.021 nan 8.270 nan 0.000 0.463 25 L N 1.578 122.754 121.223 -0.078 0.000 2.309 25 L HA 0.606 4.946 4.340 0.000 0.000 0.282 25 L C -1.361 175.395 176.870 -0.190 0.000 1.036 25 L CA -0.626 54.121 54.840 -0.156 0.000 0.806 25 L CB 1.377 43.335 42.059 -0.167 0.000 1.220 25 L HN 0.643 nan 8.230 nan 0.000 0.429 26 L N 4.599 125.647 121.223 -0.292 0.000 2.409 26 L HA 0.520 4.860 4.340 0.000 0.000 0.262 26 L C -1.342 175.294 176.870 -0.391 0.000 0.992 26 L CA -0.532 54.167 54.840 -0.235 0.000 0.817 26 L CB 2.163 44.149 42.059 -0.122 0.000 1.350 26 L HN 0.410 nan 8.230 nan 0.000 0.411 27 F N 0.746 120.699 119.950 0.005 0.000 2.467 27 F HA 0.407 4.934 4.527 0.000 0.000 0.336 27 F C 0.071 175.890 175.800 0.031 0.000 1.123 27 F CA -0.524 57.501 58.000 0.042 0.000 0.964 27 F CB 1.886 40.918 39.000 0.054 0.000 1.136 27 F HN 0.433 nan 8.300 nan 0.000 0.447 28 E N 1.203 121.547 120.200 0.240 0.000 2.238 28 E HA 0.422 4.772 4.350 0.000 0.000 0.267 28 E C -1.253 175.519 176.600 0.286 0.000 0.887 28 E CA -1.135 55.367 56.400 0.172 0.000 0.769 28 E CB 1.837 31.584 29.700 0.078 0.000 1.187 28 E HN 0.581 nan 8.360 nan 0.000 0.416 29 C N 5.255 124.729 119.300 0.291 0.000 2.305 29 C HA 0.238 4.698 4.460 0.000 0.000 0.378 29 C C 1.286 176.391 174.990 0.192 0.000 1.047 29 C CA -0.660 58.548 59.018 0.316 0.000 1.385 29 C CB -1.532 26.415 27.740 0.344 0.000 1.825 29 C HN 0.898 nan 8.230 nan 0.000 0.508 30 R N 2.456 123.026 120.500 0.117 0.000 2.387 30 R HA -0.043 4.297 4.340 0.000 0.000 0.203 30 R C 1.067 177.371 176.300 0.006 0.000 1.121 30 R CA 1.057 57.140 56.100 -0.028 0.000 1.129 30 R CB -0.664 29.483 30.300 -0.255 0.000 0.905 30 R HN 0.657 nan 8.270 nan 0.000 0.477 31 T N -0.628 113.972 114.554 0.076 0.000 3.039 31 T HA 0.043 4.393 4.350 0.000 0.000 0.250 31 T C 1.467 176.199 174.700 0.053 0.000 1.052 31 T CA 0.830 62.968 62.100 0.062 0.000 1.125 31 T CB 0.120 69.038 68.868 0.083 0.000 0.908 31 T HN 0.655 nan 8.240 nan 0.000 0.473 32 C N -0.100 119.247 119.300 0.078 0.000 2.998 32 C HA 0.739 5.199 4.460 0.000 0.000 0.079 32 C C 1.229 176.266 174.990 0.078 0.000 2.378 32 C CA 0.646 59.708 59.018 0.073 0.000 1.362 32 C CB 0.614 28.406 27.740 0.087 0.000 2.292 32 C HN 0.349 nan 8.230 nan 0.000 0.460 33 S N -1.293 114.476 115.700 0.115 0.000 2.849 33 S HA 0.174 4.644 4.470 0.000 0.000 0.226 33 S C -0.541 174.141 174.600 0.136 0.000 0.809 33 S CA -0.186 58.073 58.200 0.097 0.000 1.324 33 S CB -1.287 61.951 63.200 0.063 0.000 1.275 33 S HN 0.908 nan 8.310 nan 0.000 0.585 34 Y N 2.466 122.799 120.300 0.054 0.000 2.330 34 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 34 Y C -0.440 175.506 175.900 0.077 0.000 1.278 34 Y CA -0.006 58.132 58.100 0.063 0.000 1.453 34 Y CB 0.844 39.347 38.460 0.071 0.000 1.342 34 Y HN 0.193 nan 8.280 nan 0.000 0.590 35 V N 4.273 123.649 119.914 -0.896 0.000 3.023 35 V HA 0.325 4.445 4.120 0.000 0.000 0.294 35 V C -1.241 174.435 176.094 -0.696 0.000 1.324 35 V CA -0.940 60.985 62.300 -0.625 0.000 0.979 35 V CB 1.916 33.597 31.823 -0.236 0.000 1.093 35 V HN 0.859 nan 8.190 nan 0.000 0.434 36 E N 2.086 122.067 120.200 -0.366 0.000 2.446 36 E HA 0.670 5.020 4.350 0.000 0.000 0.276 36 E C -0.883 175.721 176.600 0.007 0.000 0.969 36 E CA -1.089 55.223 56.400 -0.147 0.000 0.800 36 E CB 2.441 32.124 29.700 -0.029 0.000 1.341 36 E HN 0.737 nan 8.360 nan 0.000 0.460 37 E N 0.624 120.849 120.200 0.041 0.000 2.620 37 E HA 0.524 4.874 4.350 0.000 0.000 0.255 37 E C -0.551 176.151 176.600 0.170 0.000 1.346 37 E CA -1.032 55.404 56.400 0.061 0.000 1.013 37 E CB 0.494 30.217 29.700 0.040 0.000 1.131 37 E HN 0.532 nan 8.360 nan 0.000 0.608 38 A N 0.095 123.001 122.820 0.142 0.000 2.301 38 A HA 0.489 4.809 4.320 0.000 0.000 0.312 38 A C 0.868 178.559 177.584 0.178 0.000 1.182 38 A CA -0.086 52.108 52.037 0.262 0.000 0.826 38 A CB 0.985 20.074 19.000 0.149 0.000 1.134 38 A HN 0.729 nan 8.150 nan 0.000 0.501 39 G N 1.069 109.979 108.800 0.184 0.000 2.414 39 G HA2 0.203 4.163 3.960 0.000 0.000 0.215 39 G HA3 0.203 4.163 3.960 0.000 0.000 0.215 39 G C 0.869 175.820 174.900 0.085 0.000 1.188 39 G CA 1.430 46.588 45.100 0.096 0.000 0.783 39 G HN 1.532 nan 8.290 nan 0.000 0.537 40 S N -0.738 115.028 115.700 0.109 0.000 2.661 40 S HA 0.599 5.069 4.470 0.000 0.000 0.285 40 S C -2.137 172.528 174.600 0.109 0.000 1.138 40 S CA -0.672 57.579 58.200 0.085 0.000 0.855 40 S CB 2.111 65.346 63.200 0.059 0.000 1.136 40 S HN 0.001 nan 8.310 nan 0.000 0.484 41 P HA 0.185 nan 4.420 nan 0.000 0.245 41 P C 0.225 177.579 177.300 0.090 0.000 1.212 41 P CA -0.013 63.129 63.100 0.070 0.000 0.774 41 P CB -0.126 31.601 31.700 0.045 0.000 0.999 42 L N 0.506 121.788 121.223 0.100 0.000 2.416 42 L HA 0.074 4.414 4.340 0.000 0.000 0.272 42 L C 1.151 178.118 176.870 0.162 0.000 1.161 42 L CA 0.441 55.345 54.840 0.106 0.000 0.845 42 L CB 0.966 43.069 42.059 0.074 0.000 1.119 42 L HN -0.269 nan 8.230 nan 0.000 0.464 43 V N 4.393 124.412 119.914 0.176 0.000 3.159 43 V HA 0.196 4.316 4.120 0.000 0.000 0.234 43 V C -0.624 175.629 176.094 0.264 0.000 1.313 43 V CA -0.106 62.336 62.300 0.237 0.000 1.271 43 V CB 0.287 32.233 31.823 0.204 0.000 1.053 43 V HN 0.720 nan 8.190 nan 0.000 0.476 44 Y N 1.140 121.495 120.300 0.092 0.000 2.536 44 Y HA 0.795 5.345 4.550 0.000 0.000 0.347 44 Y C -0.466 175.483 175.900 0.082 0.000 1.000 44 Y CA -1.410 56.740 58.100 0.084 0.000 1.051 44 Y CB 1.734 40.232 38.460 0.063 0.000 1.259 44 Y HN 0.170 nan 8.280 nan 0.000 0.468 45 R N 2.659 122.770 120.500 -0.648 0.000 2.535 45 R HA 0.295 4.635 4.340 0.000 0.000 0.274 45 R C -1.380 174.573 176.300 -0.578 0.000 1.090 45 R CA -0.327 55.529 56.100 -0.406 0.000 0.930 45 R CB 0.673 30.865 30.300 -0.179 0.000 1.223 45 R HN 0.890 nan 8.270 nan 0.000 0.441 46 H N 2.384 121.216 119.070 -0.396 0.000 2.348 46 H HA 0.436 4.992 4.556 0.000 0.000 0.306 46 H C -0.750 174.515 175.328 -0.105 0.000 1.034 46 H CA 1.553 57.462 56.048 -0.231 0.000 1.395 46 H CB 0.553 30.306 29.762 -0.014 0.000 1.495 46 H HN 0.699 nan 8.280 nan 0.000 0.616 47 E N -0.019 120.079 120.200 -0.170 0.000 6.822 47 E HA -0.163 4.187 4.350 0.000 0.000 0.220 47 E C 0.075 176.465 176.600 -0.349 0.000 1.203 47 E CA 0.574 56.853 56.400 -0.201 0.000 1.484 47 E CB -0.863 28.746 29.700 -0.152 0.000 0.945 47 E HN 0.448 nan 8.360 nan 0.000 0.289 48 L N 2.618 123.708 121.223 -0.220 0.000 2.463 48 L HA 0.257 4.597 4.340 0.000 0.000 0.219 48 L C 1.058 177.869 176.870 -0.098 0.000 1.088 48 L CA 0.607 55.340 54.840 -0.179 0.000 0.849 48 L CB 0.290 42.317 42.059 -0.053 0.000 1.012 48 L HN 0.400 nan 8.230 nan 0.000 0.468 49 I N 0.013 120.539 120.570 -0.073 0.000 2.437 49 I HA 0.233 4.403 4.170 0.000 0.000 0.279 49 I C -0.622 175.467 176.117 -0.046 0.000 1.028 49 I CA -0.028 61.247 61.300 -0.041 0.000 1.142 49 I CB 1.546 39.535 38.000 -0.018 0.000 1.266 49 I HN -0.098 nan 8.210 nan 0.000 0.461 50 T N 3.707 118.232 114.554 -0.048 0.000 2.912 50 T HA 0.332 4.682 4.350 0.000 0.000 0.288 50 T C 0.590 175.277 174.700 -0.022 0.000 1.030 50 T CA -0.533 61.540 62.100 -0.045 0.000 1.020 50 T CB 1.959 70.786 68.868 -0.067 0.000 1.056 50 T HN 0.378 nan 8.240 nan 0.000 0.480 51 N N 0.649 119.340 118.700 -0.014 0.000 2.407 51 N HA 0.161 4.901 4.740 0.000 0.000 0.182 51 N C 0.721 176.220 175.510 -0.019 0.000 1.079 51 N CA -0.153 52.901 53.050 0.006 0.000 0.882 51 N CB -0.025 38.481 38.487 0.032 0.000 1.106 51 N HN 0.767 nan 8.380 nan 0.000 0.461 52 I N -0.542 120.008 120.570 -0.032 0.000 2.741 52 I HA 0.250 4.420 4.170 0.000 0.000 0.288 52 I C 1.095 177.175 176.117 -0.062 0.000 1.192 52 I CA 0.796 62.069 61.300 -0.045 0.000 1.426 52 I CB 0.052 38.023 38.000 -0.049 0.000 1.367 52 I HN 0.297 nan 8.210 nan 0.000 0.563 53 G N 3.980 112.733 108.800 -0.080 0.000 2.352 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.204 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.204 53 G C 0.605 175.413 174.900 -0.153 0.000 1.004 53 G CA 0.260 45.300 45.100 -0.101 0.000 0.648 53 G HN 0.702 nan 8.290 nan 0.000 0.491 54 E N 0.526 120.609 120.200 -0.196 0.000 2.007 54 E HA -0.043 4.307 4.350 0.000 0.000 0.203 54 E C 0.767 177.104 176.600 -0.437 0.000 1.020 54 E CA 1.442 57.598 56.400 -0.407 0.000 0.845 54 E CB -0.275 29.073 29.700 -0.588 0.000 0.779 54 E HN 0.353 nan 8.360 nan 0.000 0.466 55 T N 0.937 115.272 114.554 -0.366 0.000 2.738 55 T HA 0.417 4.767 4.350 0.000 0.000 0.293 55 T C -0.591 174.040 174.700 -0.114 0.000 0.913 55 T CA 0.034 62.051 62.100 -0.138 0.000 1.103 55 T CB 0.604 69.462 68.868 -0.017 0.000 0.880 55 T HN 0.283 nan 8.240 nan 0.000 0.526 56 A N 2.520 125.249 122.820 -0.151 0.000 2.500 56 A HA 0.673 4.993 4.320 0.000 0.000 0.291 56 A C 0.663 178.121 177.584 -0.209 0.000 1.048 56 A CA -0.202 51.742 52.037 -0.154 0.000 0.791 56 A CB 0.704 19.613 19.000 -0.152 0.000 1.309 56 A HN 1.294 nan 8.150 nan 0.000 0.397 57 G N 0.654 109.362 108.800 -0.153 0.000 2.165 57 G HA2 0.005 3.965 3.960 0.000 0.000 0.226 57 G HA3 0.005 3.965 3.960 0.000 0.000 0.226 57 G C -0.009 174.792 174.900 -0.164 0.000 1.035 57 G CA 0.070 45.070 45.100 -0.166 0.000 0.744 57 G HN 1.638 nan 8.290 nan 0.000 0.501 58 V N 1.341 121.195 119.914 -0.100 0.000 2.258 58 V HA 0.451 4.572 4.120 0.000 0.000 0.258 58 V C 0.754 176.839 176.094 -0.015 0.000 1.121 58 V CA -0.445 61.834 62.300 -0.036 0.000 0.942 58 V CB 0.988 32.834 31.823 0.038 0.000 1.170 58 V HN 0.311 nan 8.190 nan 0.000 0.487 59 V N 3.310 123.208 119.914 -0.027 0.000 2.834 59 V HA 0.254 4.374 4.120 0.000 0.000 0.313 59 V C 1.274 177.370 176.094 0.003 0.000 1.060 59 V CA -0.481 61.810 62.300 -0.015 0.000 0.989 59 V CB 1.895 33.700 31.823 -0.030 0.000 1.041 59 V HN 0.683 nan 8.190 nan 0.000 0.459 60 Q N 1.454 121.259 119.800 0.009 0.000 2.096 60 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 60 Q C 1.449 177.459 176.000 0.016 0.000 0.993 60 Q CA 2.452 58.266 55.803 0.018 0.000 0.862 60 Q CB -0.211 28.536 28.738 0.015 0.000 0.915 60 Q HN 0.801 nan 8.270 nan 0.000 0.416 61 D N -0.208 120.195 120.400 0.004 0.000 2.378 61 D HA -0.065 4.575 4.640 0.000 0.000 0.227 61 D C 1.611 177.910 176.300 -0.002 0.000 1.012 61 D CA 0.209 54.210 54.000 0.001 0.000 0.905 61 D CB -0.126 40.670 40.800 -0.007 0.000 0.895 61 D HN 0.417 nan 8.370 nan 0.000 0.532 62 I N 1.275 121.844 120.570 -0.002 0.000 2.185 62 I HA -0.265 3.905 4.170 0.000 0.000 0.246 62 I C 2.243 178.365 176.117 0.009 0.000 1.088 62 I CA 1.525 62.820 61.300 -0.008 0.000 1.347 62 I CB -0.156 37.846 38.000 0.003 0.000 1.041 62 I HN -0.005 nan 8.210 nan 0.000 0.415 63 G N -0.055 108.763 108.800 0.030 0.000 2.517 63 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 63 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 63 G C 1.515 176.428 174.900 0.022 0.000 1.109 63 G CA 1.103 46.226 45.100 0.038 0.000 0.746 63 G HN 0.604 nan 8.290 nan 0.000 0.576 64 S N -0.499 115.207 115.700 0.009 0.000 2.593 64 S HA 0.099 4.569 4.470 0.000 0.000 0.217 64 S C 0.500 175.094 174.600 -0.009 0.000 0.966 64 S CA -0.061 58.141 58.200 0.002 0.000 0.914 64 S CB 0.245 63.446 63.200 0.001 0.000 0.776 64 S HN 0.260 nan 8.310 nan 0.000 0.523 65 D N 3.379 123.768 120.400 -0.018 0.000 2.317 65 D HA 0.189 4.829 4.640 0.000 0.000 0.252 65 D C -1.296 174.985 176.300 -0.032 0.000 1.174 65 D CA -1.812 52.167 54.000 -0.033 0.000 0.866 65 D CB 1.726 42.494 40.800 -0.053 0.000 1.127 65 D HN 0.104 nan 8.370 nan 0.000 0.467 66 P HA -0.067 nan 4.420 nan 0.000 0.227 66 P C 1.045 178.322 177.300 -0.040 0.000 1.161 66 P CA 0.701 63.785 63.100 -0.027 0.000 0.788 66 P CB 0.090 31.779 31.700 -0.020 0.000 0.822 67 T N -2.839 111.684 114.554 -0.052 0.000 3.085 67 T HA 0.099 4.449 4.350 0.000 0.000 0.263 67 T C 0.971 175.615 174.700 -0.093 0.000 1.127 67 T CA 0.066 62.127 62.100 -0.064 0.000 1.103 67 T CB -0.625 68.204 68.868 -0.066 0.000 0.921 67 T HN -0.024 nan 8.240 nan 0.000 0.510 68 L N 3.225 124.386 121.223 -0.103 0.000 2.349 68 L HA 0.410 4.750 4.340 0.000 0.000 0.275 68 L C -1.812 174.939 176.870 -0.198 0.000 1.115 68 L CA -2.407 52.338 54.840 -0.159 0.000 0.820 68 L CB 0.816 42.804 42.059 -0.119 0.000 1.135 68 L HN 0.081 nan 8.230 nan 0.000 0.445 69 P HA 0.266 nan 4.420 nan 0.000 0.276 69 P C -1.285 175.867 177.300 -0.248 0.000 1.261 69 P CA -0.600 62.288 63.100 -0.354 0.000 0.800 69 P CB 0.907 32.265 31.700 -0.571 0.000 1.066 70 R N 0.295 120.851 120.500 0.094 0.000 2.502 70 R HA 0.390 4.730 4.340 0.000 0.000 0.300 70 R C 0.296 176.846 176.300 0.416 0.000 0.984 70 R CA -0.508 55.755 56.100 0.272 0.000 0.882 70 R CB 1.811 32.206 30.300 0.157 0.000 1.180 70 R HN 0.597 nan 8.270 nan 0.000 0.444 71 S N 0.554 116.571 115.700 0.530 0.000 2.666 71 S HA 0.256 4.726 4.470 0.000 0.000 0.279 71 S C 0.073 174.795 174.600 0.204 0.000 1.149 71 S CA -0.778 57.613 58.200 0.318 0.000 1.020 71 S CB 0.894 64.233 63.200 0.232 0.000 1.127 71 S HN 0.642 nan 8.310 nan 0.000 0.537 72 D N -0.043 120.427 120.400 0.116 0.000 2.551 72 D HA 0.356 4.996 4.640 0.000 0.000 0.294 72 D C -0.088 176.225 176.300 0.023 0.000 1.201 72 D CA -0.545 53.497 54.000 0.071 0.000 0.941 72 D CB 0.091 40.919 40.800 0.047 0.000 0.995 72 D HN 0.412 nan 8.370 nan 0.000 0.502 73 R N 0.242 120.760 120.500 0.030 0.000 2.950 73 R HA 0.555 4.895 4.340 0.000 0.000 0.253 73 R C -0.336 175.921 176.300 -0.071 0.000 1.168 73 R CA -0.904 55.161 56.100 -0.059 0.000 1.014 73 R CB 1.634 31.842 30.300 -0.153 0.000 1.228 73 R HN 0.142 nan 8.270 nan 0.000 0.487 74 E N 0.456 120.532 120.200 -0.208 0.000 2.207 74 E HA 0.313 4.663 4.350 0.000 0.000 0.270 74 E C -0.745 175.515 176.600 -0.567 0.000 0.927 74 E CA -0.884 55.389 56.400 -0.211 0.000 0.799 74 E CB 1.651 31.307 29.700 -0.073 0.000 1.172 74 E HN 0.469 nan 8.360 nan 0.000 0.404 75 C N 2.732 121.770 119.300 -0.438 0.000 2.576 75 C HA 0.140 4.600 4.460 0.000 0.000 0.401 75 C C -1.319 173.356 174.990 -0.526 0.000 1.314 75 C CA -1.422 57.234 59.018 -0.604 0.000 1.855 75 C CB -0.439 27.266 27.740 -0.058 0.000 2.537 75 C HN 0.678 nan 8.230 nan 0.000 0.578 76 P HA -0.186 nan 4.420 nan 0.000 0.219 76 P C 1.501 178.527 177.300 -0.456 0.000 1.145 76 P CA 1.578 64.468 63.100 -0.350 0.000 0.813 76 P CB 0.122 31.726 31.700 -0.162 0.000 0.771 77 K N -0.900 119.237 120.400 -0.438 0.000 2.025 77 K HA -0.022 4.298 4.320 0.000 0.000 0.211 77 K C 1.641 177.924 176.600 -0.529 0.000 1.029 77 K CA 1.749 57.744 56.287 -0.488 0.000 0.948 77 K CB -0.673 31.500 32.500 -0.546 0.000 0.768 77 K HN 0.220 nan 8.250 nan 0.000 0.446 78 C N 0.870 119.966 119.300 -0.341 0.000 2.480 78 C HA 0.316 4.776 4.460 0.000 0.000 0.317 78 C C 0.234 175.157 174.990 -0.112 0.000 1.300 78 C CA -0.672 58.230 59.018 -0.192 0.000 1.706 78 C CB -1.865 25.834 27.740 -0.069 0.000 1.840 78 C HN 0.490 nan 8.230 nan 0.000 0.596 79 H N 0.831 119.849 119.070 -0.086 0.000 2.635 79 H HA -0.159 4.397 4.556 0.000 0.000 0.314 79 H C 0.455 175.748 175.328 -0.058 0.000 1.071 79 H CA 1.383 57.376 56.048 -0.093 0.000 1.144 79 H CB -1.680 28.034 29.762 -0.079 0.000 1.405 79 H HN 0.700 nan 8.280 nan 0.000 0.398 80 S N -0.091 115.625 115.700 0.027 0.000 2.601 80 S HA 0.369 4.840 4.470 0.000 0.000 0.271 80 S C 1.362 175.992 174.600 0.049 0.000 1.305 80 S CA -0.741 57.487 58.200 0.047 0.000 1.022 80 S CB 1.705 64.937 63.200 0.053 0.000 0.940 80 S HN 0.375 nan 8.310 nan 0.000 0.525 81 R N 0.396 120.932 120.500 0.061 0.000 2.552 81 R HA 0.168 4.508 4.340 0.000 0.000 0.314 81 R C -0.495 175.870 176.300 0.108 0.000 1.041 81 R CA 0.058 56.202 56.100 0.072 0.000 1.076 81 R CB 0.315 30.646 30.300 0.052 0.000 1.290 81 R HN 0.608 nan 8.270 nan 0.000 0.563 82 E N 1.558 121.830 120.200 0.120 0.000 2.070 82 E HA 0.186 4.536 4.350 0.000 0.000 0.261 82 E C -0.660 176.053 176.600 0.188 0.000 0.926 82 E CA -0.408 56.073 56.400 0.135 0.000 0.760 82 E CB 0.796 30.558 29.700 0.104 0.000 1.133 82 E HN 0.181 nan 8.360 nan 0.000 0.420 83 N N 1.277 120.120 118.700 0.239 0.000 2.545 83 N HA 0.534 5.274 4.740 0.000 0.000 0.289 83 N C -1.265 174.409 175.510 0.273 0.000 1.279 83 N CA -0.773 52.462 53.050 0.309 0.000 0.824 83 N CB 2.244 41.010 38.487 0.465 0.000 1.395 83 N HN 0.136 nan 8.380 nan 0.000 0.526 84 V N 1.526 121.598 119.914 0.264 0.000 2.697 84 V HA 0.538 4.658 4.120 0.000 0.000 0.300 84 V C -1.476 174.721 176.094 0.172 0.000 1.115 84 V CA -0.625 61.776 62.300 0.167 0.000 0.912 84 V CB 0.590 32.476 31.823 0.106 0.000 1.024 84 V HN 0.696 nan 8.190 nan 0.000 0.431 85 F N 6.250 126.162 119.950 -0.064 0.000 2.846 85 F HA 1.056 5.583 4.527 0.000 0.000 0.388 85 F C -0.808 174.919 175.800 -0.123 0.000 1.259 85 F CA -1.176 56.575 58.000 -0.415 0.000 1.118 85 F CB 1.343 39.766 39.000 -0.962 0.000 1.512 85 F HN 0.608 nan 8.300 nan 0.000 0.502 86 F N -2.486 117.451 119.950 -0.021 0.000 2.940 86 F HA 0.340 4.867 4.527 0.000 0.000 0.334 86 F C -1.489 174.366 175.800 0.092 0.000 1.129 86 F CA -1.441 56.512 58.000 -0.079 0.000 0.893 86 F CB 0.455 39.364 39.000 -0.151 0.000 1.363 86 F HN 0.756 nan 8.300 nan 0.000 0.452 87 Q N 0.809 120.780 119.800 0.285 0.000 2.212 87 Q HA 0.530 4.870 4.340 0.000 0.000 0.238 87 Q C 0.068 176.260 176.000 0.319 0.000 0.955 87 Q CA -0.775 55.172 55.803 0.239 0.000 0.906 87 Q CB 1.706 30.537 28.738 0.156 0.000 1.215 87 Q HN 0.865 nan 8.270 nan 0.000 0.478 88 S N 0.600 116.453 115.700 0.256 0.000 2.631 88 S HA -0.143 4.327 4.470 0.000 0.000 0.311 88 S C 0.743 175.352 174.600 0.015 0.000 1.254 88 S CA 0.181 58.404 58.200 0.038 0.000 1.039 88 S CB 0.402 63.657 63.200 0.092 0.000 0.753 88 S HN 0.576 nan 8.310 nan 0.000 0.494 89 Q N 2.069 121.814 119.800 -0.091 0.000 2.302 89 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 89 Q C 0.354 176.305 176.000 -0.082 0.000 0.936 89 Q CA 0.791 56.531 55.803 -0.104 0.000 0.886 89 Q CB -0.123 28.508 28.738 -0.179 0.000 0.986 89 Q HN 0.762 nan 8.270 nan 0.000 0.487 90 Q N 1.430 121.186 119.800 -0.073 0.000 2.300 90 Q HA 0.063 4.403 4.340 0.000 0.000 0.280 90 Q C -0.130 175.852 176.000 -0.030 0.000 1.033 90 Q CA 0.255 56.028 55.803 -0.051 0.000 0.903 90 Q CB 0.504 29.218 28.738 -0.039 0.000 1.195 90 Q HN -0.208 nan 8.270 nan 0.000 0.386 91 R N 3.144 123.626 120.500 -0.029 0.000 3.070 91 R HA 0.266 4.606 4.340 0.000 0.000 0.252 91 R C -0.284 176.009 176.300 -0.012 0.000 1.370 91 R CA -0.106 55.983 56.100 -0.019 0.000 1.482 91 R CB -0.221 30.065 30.300 -0.023 0.000 1.220 91 R HN 0.549 nan 8.270 nan 0.000 0.622 92 R N 0.056 120.553 120.500 -0.006 0.000 2.923 92 R HA 0.336 4.676 4.340 0.000 0.000 0.252 92 R C 0.693 176.996 176.300 0.004 0.000 1.130 92 R CA -0.628 55.471 56.100 -0.002 0.000 1.043 92 R CB 1.371 31.668 30.300 -0.005 0.000 1.205 92 R HN 0.089 nan 8.270 nan 0.000 0.495 93 K N -0.021 120.382 120.400 0.005 0.000 2.044 93 K HA -0.040 4.280 4.320 0.000 0.000 0.204 93 K C 0.319 176.926 176.600 0.011 0.000 1.049 93 K CA 1.449 57.741 56.287 0.008 0.000 0.945 93 K CB 0.156 32.660 32.500 0.007 0.000 0.724 93 K HN 0.611 nan 8.250 nan 0.000 0.440 94 D N 1.317 121.723 120.400 0.010 0.000 2.538 94 D HA -0.008 4.632 4.640 0.000 0.000 0.234 94 D C -0.448 175.863 176.300 0.018 0.000 1.191 94 D CA 0.086 54.094 54.000 0.013 0.000 0.828 94 D CB -0.106 40.701 40.800 0.010 0.000 0.981 94 D HN -0.111 nan 8.370 nan 0.000 0.490 95 T N 1.188 115.755 114.554 0.022 0.000 2.869 95 T HA 0.228 4.578 4.350 0.000 0.000 0.295 95 T C 0.707 175.434 174.700 0.045 0.000 0.987 95 T CA -0.551 61.570 62.100 0.035 0.000 1.109 95 T CB 1.317 70.206 68.868 0.035 0.000 0.932 95 T HN 0.248 nan 8.240 nan 0.000 0.518 96 S N 3.125 118.860 115.700 0.059 0.000 2.572 96 S HA 0.184 4.654 4.470 0.000 0.000 0.279 96 S C 1.000 175.640 174.600 0.067 0.000 1.341 96 S CA -0.738 57.495 58.200 0.054 0.000 1.043 96 S CB 0.357 63.589 63.200 0.053 0.000 0.887 96 S HN 0.725 nan 8.310 nan 0.000 0.516 97 M N 2.269 121.894 119.600 0.040 0.000 2.628 97 M HA 0.112 4.592 4.480 0.000 0.000 0.232 97 M C -0.085 176.226 176.300 0.019 0.000 1.128 97 M CA -0.080 55.243 55.300 0.039 0.000 1.040 97 M CB -0.221 32.393 32.600 0.023 0.000 1.608 97 M HN 0.607 nan 8.290 nan 0.000 0.507 98 V N 1.358 121.273 119.914 0.002 0.000 3.239 98 V HA -0.139 3.981 4.120 0.000 0.000 0.297 98 V C 0.432 176.433 176.094 -0.156 0.000 1.206 98 V CA 0.694 62.931 62.300 -0.105 0.000 1.325 98 V CB 0.256 31.978 31.823 -0.169 0.000 0.981 98 V HN 0.276 nan 8.190 nan 0.000 0.513 99 L N 2.492 123.505 121.223 -0.349 0.000 2.330 99 L HA 0.627 4.967 4.340 0.000 0.000 0.271 99 L C -1.066 175.280 176.870 -0.873 0.000 1.013 99 L CA -0.388 54.166 54.840 -0.476 0.000 0.816 99 L CB 1.782 43.510 42.059 -0.552 0.000 1.287 99 L HN 0.448 nan 8.230 nan 0.000 0.435 100 F N 1.023 120.435 119.950 -0.897 0.000 2.529 100 F HA 0.554 5.081 4.527 0.000 0.000 0.320 100 F C -0.492 174.609 175.800 -1.165 0.000 1.118 100 F CA -0.533 56.952 58.000 -0.857 0.000 0.915 100 F CB 1.574 40.063 39.000 -0.851 0.000 1.161 100 F HN 0.044 nan 8.300 nan 0.000 0.445 101 F N 1.645 121.169 119.950 -0.710 0.000 2.522 101 F HA 0.750 5.277 4.527 0.000 0.000 0.324 101 F C -0.430 175.081 175.800 -0.481 0.000 1.077 101 F CA -1.367 56.170 58.000 -0.772 0.000 0.944 101 F CB 1.828 39.781 39.000 -1.745 0.000 1.175 101 F HN -0.000 nan 8.300 nan 0.000 0.468 102 V N 2.031 121.969 119.914 0.040 0.000 2.380 102 V HA 0.165 4.285 4.120 0.000 0.000 0.286 102 V C -0.366 175.874 176.094 0.244 0.000 1.015 102 V CA -1.128 61.261 62.300 0.148 0.000 0.834 102 V CB 1.360 33.287 31.823 0.175 0.000 1.009 102 V HN 1.020 nan 8.190 nan 0.000 0.428 103 C N 6.195 125.701 119.300 0.343 0.000 2.590 103 C HA 0.163 4.623 4.460 0.000 0.000 0.411 103 C C 1.839 176.955 174.990 0.211 0.000 1.420 103 C CA -0.057 59.157 59.018 0.327 0.000 1.643 103 C CB -0.859 27.068 27.740 0.312 0.000 2.528 103 C HN 0.907 nan 8.230 nan 0.000 0.606 104 L N 4.827 126.155 121.223 0.175 0.000 2.552 104 L HA 0.005 4.345 4.340 0.000 0.000 0.227 104 L C 2.320 179.251 176.870 0.101 0.000 1.146 104 L CA 0.721 55.637 54.840 0.127 0.000 0.858 104 L CB -0.356 41.770 42.059 0.112 0.000 0.969 104 L HN 0.860 nan 8.230 nan 0.000 0.451 105 S N -0.940 114.822 115.700 0.104 0.000 2.499 105 S HA -0.049 4.421 4.470 0.000 0.000 0.225 105 S C 1.600 176.242 174.600 0.070 0.000 1.050 105 S CA 0.580 58.826 58.200 0.076 0.000 0.928 105 S CB 0.253 63.491 63.200 0.063 0.000 0.803 105 S HN 0.671 nan 8.310 nan 0.000 0.506 106 C N 0.147 119.503 119.300 0.093 0.000 3.392 106 C HA 0.563 5.023 4.460 0.000 0.000 0.301 106 C C 0.832 175.894 174.990 0.119 0.000 1.354 106 C CA -0.474 58.594 59.018 0.083 0.000 1.732 106 C CB -0.597 27.177 27.740 0.057 0.000 2.269 106 C HN 0.257 nan 8.230 nan 0.000 0.673 107 S N 0.789 116.576 115.700 0.146 0.000 3.698 107 S HA -0.230 4.240 4.470 0.000 0.000 0.338 107 S C -0.207 174.519 174.600 0.210 0.000 1.089 107 S CA 1.089 59.379 58.200 0.150 0.000 0.991 107 S CB -2.192 61.070 63.200 0.104 0.000 0.909 107 S HN 0.997 nan 8.310 nan 0.000 0.485 108 H N 1.128 120.282 119.070 0.141 0.000 2.604 108 H HA 0.588 5.144 4.556 0.000 0.000 0.306 108 H C 0.101 175.588 175.328 0.265 0.000 1.075 108 H CA -0.546 55.602 56.048 0.166 0.000 1.357 108 H CB 0.263 30.102 29.762 0.130 0.000 1.426 108 H HN 0.418 nan 8.280 nan 0.000 0.470 109 I N 7.747 128.258 120.570 -0.098 0.000 2.352 109 I HA 0.174 4.344 4.170 0.000 0.000 0.290 109 I C -0.519 175.447 176.117 -0.252 0.000 1.036 109 I CA -0.481 60.756 61.300 -0.105 0.000 1.336 109 I CB -0.098 37.926 38.000 0.040 0.000 1.407 109 I HN 0.454 nan 8.210 nan 0.000 0.497 110 F N 2.911 122.724 119.950 -0.228 0.000 2.588 110 F HA 0.777 5.304 4.527 0.000 0.000 0.314 110 F C -0.438 175.379 175.800 0.028 0.000 1.069 110 F CA -0.697 57.189 58.000 -0.190 0.000 0.931 110 F CB 1.358 40.199 39.000 -0.265 0.000 1.260 110 F HN 0.138 nan 8.300 nan 0.000 0.465 111 T N 0.352 114.925 114.554 0.031 0.000 2.940 111 T HA 0.325 4.675 4.350 0.000 0.000 0.288 111 T C 0.639 175.350 174.700 0.018 0.000 1.033 111 T CA -0.162 61.868 62.100 -0.117 0.000 1.033 111 T CB 1.580 70.248 68.868 -0.334 0.000 1.079 111 T HN 0.807 nan 8.240 nan 0.000 0.496 112 S N 0.082 115.788 115.700 0.010 0.000 2.605 112 S HA 0.076 4.546 4.470 0.000 0.000 0.217 112 S C 0.311 174.873 174.600 -0.062 0.000 0.958 112 S CA -0.357 57.865 58.200 0.036 0.000 0.919 112 S CB -0.118 63.131 63.200 0.082 0.000 0.780 112 S HN 0.645 nan 8.310 nan 0.000 0.507 113 D N 1.747 122.078 120.400 -0.115 0.000 2.383 113 D HA 0.162 4.802 4.640 0.000 0.000 0.252 113 D C 0.566 176.833 176.300 -0.056 0.000 1.166 113 D CA 0.225 54.165 54.000 -0.099 0.000 0.879 113 D CB 1.107 41.831 40.800 -0.127 0.000 1.164 113 D HN 0.382 nan 8.370 nan 0.000 0.462 114 Q N 2.204 121.980 119.800 -0.042 0.000 2.392 114 Q HA 0.056 4.396 4.340 0.000 0.000 0.219 114 Q C 1.350 177.337 176.000 -0.022 0.000 0.895 114 Q CA 0.209 55.994 55.803 -0.029 0.000 0.929 114 Q CB 0.873 29.596 28.738 -0.026 0.000 1.077 114 Q HN 0.367 nan 8.270 nan 0.000 0.532 115 K N 0.198 120.586 120.400 -0.021 0.000 2.121 115 K HA 0.085 4.405 4.320 0.000 0.000 0.203 115 K C 0.335 176.929 176.600 -0.010 0.000 1.041 115 K CA 0.260 56.539 56.287 -0.013 0.000 0.969 115 K CB 0.326 32.820 32.500 -0.010 0.000 0.799 115 K HN 0.084 nan 8.250 nan 0.000 0.456 116 N N 2.448 121.140 118.700 -0.013 0.000 2.530 116 N HA 0.069 4.809 4.740 0.000 0.000 0.273 116 N C -0.785 174.722 175.510 -0.005 0.000 1.173 116 N CA 0.336 53.383 53.050 -0.005 0.000 0.967 116 N CB 1.010 39.496 38.487 -0.001 0.000 1.109 116 N HN 0.024 nan 8.380 nan 0.000 0.453 117 K N 2.594 122.997 120.400 0.005 0.000 2.425 117 K HA 0.371 4.691 4.320 0.000 0.000 0.259 117 K C -0.436 176.177 176.600 0.022 0.000 0.978 117 K CA -0.466 55.828 56.287 0.011 0.000 0.883 117 K CB 1.579 34.086 32.500 0.011 0.000 1.110 117 K HN 0.301 nan 8.250 nan 0.000 0.436 118 R N 1.543 122.061 120.500 0.030 0.000 2.439 118 R HA 0.244 4.584 4.340 0.000 0.000 0.310 118 R C 0.167 176.501 176.300 0.058 0.000 0.955 118 R CA -0.541 55.587 56.100 0.046 0.000 0.853 118 R CB 1.536 31.873 30.300 0.063 0.000 1.171 118 R HN 0.412 nan 8.270 nan 0.000 0.449 119 T N 0.996 115.583 114.554 0.055 0.000 3.022 119 T HA 0.036 4.386 4.350 0.000 0.000 0.250 119 T C 0.607 175.348 174.700 0.069 0.000 1.060 119 T CA 0.397 62.536 62.100 0.065 0.000 1.013 119 T CB 0.264 69.162 68.868 0.050 0.000 0.982 119 T HN 0.435 nan 8.240 nan 0.000 0.508 120 Q N 0.000 119.836 119.800 0.060 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 120 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481