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 3k7a_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAXSP 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 0.000 174.656 174.700 -0.073 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.925 68.868 0.095 0.000 0.612 3 T N 3.958 118.414 114.554 -0.163 0.000 3.121 3 T HA 0.279 4.629 4.350 -0.000 0.000 0.256 3 T C 0.669 175.148 174.700 -0.368 0.000 0.942 3 T CA -0.147 61.745 62.100 -0.346 0.000 1.158 3 T CB -1.020 67.696 68.868 -0.253 0.000 0.963 3 T HN 0.455 nan 8.240 nan 0.000 0.660 4 F N 1.016 120.785 119.950 -0.301 0.000 2.399 4 F HA 0.703 5.230 4.527 -0.000 0.000 0.313 4 F C 0.563 175.973 175.800 -0.650 0.000 1.202 4 F CA -1.681 56.029 58.000 -0.484 0.000 1.192 4 F CB 0.625 39.358 39.000 -0.445 0.000 1.256 4 F HN 0.169 nan 8.300 nan 0.000 0.558 5 R N 0.364 120.578 120.500 -0.477 0.000 2.892 5 R HA 0.654 4.993 4.340 -0.000 0.000 0.265 5 R C -1.837 174.128 176.300 -0.558 0.000 1.025 5 R CA -0.898 54.874 56.100 -0.547 0.000 0.982 5 R CB 1.511 31.589 30.300 -0.370 0.000 1.185 5 R HN 0.721 nan 8.270 nan 0.000 0.484 6 F N 0.474 120.402 119.950 -0.036 0.000 2.492 6 F HA 0.384 4.911 4.527 -0.000 0.000 0.327 6 F C 0.525 176.253 175.800 -0.121 0.000 1.079 6 F CA -0.973 56.994 58.000 -0.055 0.000 0.967 6 F CB 1.393 40.372 39.000 -0.035 0.000 1.169 6 F HN 0.440 nan 8.300 nan 0.000 0.472 7 C N 3.936 123.250 119.300 0.022 0.000 2.702 7 C HA 0.250 4.710 4.460 -0.000 0.000 0.411 7 C C 1.111 175.933 174.990 -0.280 0.000 1.286 7 C CA -0.653 58.147 59.018 -0.364 0.000 1.979 7 C CB -0.308 27.240 27.740 -0.319 0.000 2.728 7 C HN 1.014 nan 8.230 nan 0.000 0.652 8 R N 3.697 123.928 120.500 -0.448 0.000 2.611 8 R HA 0.370 4.710 4.340 -0.000 0.000 0.243 8 R C 0.858 177.062 176.300 -0.159 0.000 1.260 8 R CA 0.140 56.125 56.100 -0.191 0.000 1.095 8 R CB 0.039 30.280 30.300 -0.097 0.000 1.259 8 R HN 0.801 nan 8.270 nan 0.000 0.575 9 D N -0.958 119.400 120.400 -0.071 0.000 4.570 9 D HA -0.358 4.282 4.640 -0.000 0.000 0.219 9 D C 1.602 177.873 176.300 -0.047 0.000 0.595 9 D CA 2.377 56.352 54.000 -0.041 0.000 1.484 9 D CB -1.544 39.243 40.800 -0.021 0.000 0.932 9 D HN 0.791 nan 8.370 nan 0.000 0.407 10 C N 0.973 120.239 119.300 -0.057 0.000 2.446 10 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 10 C C 1.366 176.316 174.990 -0.066 0.000 1.366 10 C CA 0.940 59.931 59.018 -0.046 0.000 1.763 10 C CB -0.908 26.816 27.740 -0.026 0.000 1.929 10 C HN 0.690 nan 8.230 nan 0.000 0.509 11 N N 1.625 120.274 118.700 -0.084 0.000 2.747 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 11 N C -0.578 174.848 175.510 -0.139 0.000 1.107 11 N CA 0.752 53.738 53.050 -0.106 0.000 0.707 11 N CB -2.354 36.054 38.487 -0.132 0.000 1.054 11 N HN 0.853 nan 8.380 nan 0.000 0.555 12 N N -0.255 118.417 118.700 -0.047 0.000 2.413 12 N HA 0.278 5.018 4.740 -0.000 0.000 0.266 12 N C 0.547 176.154 175.510 0.162 0.000 1.238 12 N CA -0.503 52.553 53.050 0.010 0.000 0.972 12 N CB 0.594 39.118 38.487 0.062 0.000 1.210 12 N HN 0.264 nan 8.380 nan 0.000 0.547 13 M N 1.531 121.241 119.600 0.182 0.000 2.245 13 M HA 0.187 4.667 4.480 -0.000 0.000 0.330 13 M C -1.152 175.175 176.300 0.045 0.000 1.098 13 M CA 0.161 55.560 55.300 0.164 0.000 1.172 13 M CB 0.447 32.957 32.600 -0.149 0.000 1.467 13 M HN 0.335 nan 8.290 nan 0.000 0.454 14 L N 4.723 125.897 121.223 -0.082 0.000 2.307 14 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 14 L C -1.502 175.335 176.870 -0.055 0.000 1.023 14 L CA -0.792 54.074 54.840 0.043 0.000 0.810 14 L CB 1.010 43.106 42.059 0.062 0.000 1.231 14 L HN 0.646 nan 8.230 nan 0.000 0.423 15 Y N 3.183 123.621 120.300 0.231 0.000 2.352 15 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 15 Y C -2.050 174.013 175.900 0.272 0.000 0.992 15 Y CA -2.960 55.274 58.100 0.222 0.000 1.100 15 Y CB 1.048 39.578 38.460 0.116 0.000 1.192 15 Y HN 0.376 nan 8.280 nan 0.000 0.458 16 P HA 0.274 nan 4.420 nan 0.000 0.271 16 P C -0.670 176.645 177.300 0.024 0.000 1.218 16 P CA -0.178 62.940 63.100 0.030 0.000 0.780 16 P CB 1.268 32.944 31.700 -0.041 0.000 0.901 17 R N 0.525 120.986 120.500 -0.065 0.000 2.680 17 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 17 R C -0.644 175.614 176.300 -0.070 0.000 1.026 17 R CA -0.776 55.302 56.100 -0.036 0.000 0.889 17 R CB 2.225 32.528 30.300 0.004 0.000 1.241 17 R HN 0.523 nan 8.270 nan 0.000 0.463 18 E N 1.473 121.645 120.200 -0.047 0.000 2.216 18 E HA 0.047 4.397 4.350 -0.000 0.000 0.279 18 E C -1.114 175.464 176.600 -0.037 0.000 0.997 18 E CA -0.413 55.958 56.400 -0.049 0.000 0.817 18 E CB 1.216 30.895 29.700 -0.036 0.000 1.096 18 E HN 0.371 nan 8.360 nan 0.000 0.393 19 D N 4.292 124.668 120.400 -0.040 0.000 2.380 19 D HA 0.066 4.706 4.640 -0.000 0.000 0.230 19 D C 0.319 176.604 176.300 -0.024 0.000 1.154 19 D CA -0.062 53.920 54.000 -0.029 0.000 0.859 19 D CB 0.824 41.605 40.800 -0.031 0.000 1.045 19 D HN 0.418 nan 8.370 nan 0.000 0.495 20 K N 2.108 122.497 120.400 -0.019 0.000 2.439 20 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 20 K C 1.179 177.771 176.600 -0.013 0.000 1.041 20 K CA 0.652 56.930 56.287 -0.015 0.000 0.970 20 K CB 0.629 33.121 32.500 -0.012 0.000 0.773 20 K HN 0.520 nan 8.250 nan 0.000 0.479 21 E N 0.217 120.408 120.200 -0.014 0.000 2.216 21 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 21 E C 1.052 177.645 176.600 -0.012 0.000 0.973 21 E CA 0.491 56.884 56.400 -0.012 0.000 0.851 21 E CB 0.276 29.970 29.700 -0.011 0.000 0.804 21 E HN 0.228 nan 8.360 nan 0.000 0.477 22 N N 0.613 119.305 118.700 -0.014 0.000 2.160 22 N HA 0.045 4.785 4.740 -0.000 0.000 0.226 22 N C -0.820 174.680 175.510 -0.015 0.000 1.256 22 N CA 0.032 53.073 53.050 -0.014 0.000 0.890 22 N CB 0.792 39.271 38.487 -0.014 0.000 1.116 22 N HN -0.008 nan 8.380 nan 0.000 0.517 23 N N 1.864 120.553 118.700 -0.018 0.000 2.608 23 N HA -0.192 4.548 4.740 -0.000 0.000 0.273 23 N C -0.468 175.027 175.510 -0.025 0.000 1.133 23 N CA 0.897 53.934 53.050 -0.020 0.000 0.726 23 N CB -0.730 37.748 38.487 -0.015 0.000 0.890 23 N HN 0.610 nan 8.380 nan 0.000 0.548 24 R N -1.532 118.947 120.500 -0.034 0.000 2.734 24 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 24 R C -1.391 174.867 176.300 -0.070 0.000 1.021 24 R CA -1.141 54.932 56.100 -0.044 0.000 0.893 24 R CB 0.928 31.207 30.300 -0.035 0.000 1.244 24 R HN 0.013 nan 8.270 nan 0.000 0.464 25 L N 1.822 122.988 121.223 -0.095 0.000 2.282 25 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 25 L C -1.419 175.320 176.870 -0.218 0.000 1.033 25 L CA -0.576 54.159 54.840 -0.175 0.000 0.807 25 L CB 1.353 43.289 42.059 -0.204 0.000 1.209 25 L HN 0.619 nan 8.230 nan 0.000 0.423 26 L N 5.309 126.375 121.223 -0.261 0.000 2.386 26 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 26 L C -1.085 175.627 176.870 -0.264 0.000 0.993 26 L CA -0.467 54.258 54.840 -0.192 0.000 0.819 26 L CB 1.908 43.921 42.059 -0.077 0.000 1.294 26 L HN 0.447 nan 8.230 nan 0.000 0.414 27 F N 1.392 121.384 119.950 0.070 0.000 2.420 27 F HA 0.384 4.911 4.527 -0.000 0.000 0.342 27 F C 0.373 176.267 175.800 0.157 0.000 1.113 27 F CA -0.498 57.569 58.000 0.111 0.000 1.059 27 F CB 1.638 40.705 39.000 0.111 0.000 1.128 27 F HN 0.462 nan 8.300 nan 0.000 0.475 28 E N 1.638 122.066 120.200 0.380 0.000 2.266 28 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 28 E C -1.423 175.404 176.600 0.379 0.000 0.879 28 E CA -1.194 55.404 56.400 0.329 0.000 0.762 28 E CB 1.810 31.627 29.700 0.195 0.000 1.199 28 E HN 0.607 nan 8.360 nan 0.000 0.422 29 C N 4.599 124.122 119.300 0.370 0.000 2.416 29 C HA 0.349 4.809 4.460 -0.000 0.000 0.355 29 C C 1.115 176.223 174.990 0.196 0.000 1.211 29 C CA -0.555 58.637 59.018 0.289 0.000 1.699 29 C CB -1.052 26.819 27.740 0.219 0.000 2.310 29 C HN 0.934 nan 8.230 nan 0.000 0.539 30 R N 2.958 123.546 120.500 0.146 0.000 2.335 30 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 30 R C 1.166 177.471 176.300 0.008 0.000 0.940 30 R CA 0.596 56.704 56.100 0.012 0.000 1.086 30 R CB -0.462 29.741 30.300 -0.163 0.000 1.073 30 R HN 0.658 nan 8.270 nan 0.000 0.504 31 T N -0.723 113.869 114.554 0.062 0.000 3.065 31 T HA 0.090 4.440 4.350 -0.000 0.000 0.252 31 T C 1.157 175.884 174.700 0.046 0.000 1.099 31 T CA 0.699 62.826 62.100 0.045 0.000 1.063 31 T CB 0.017 68.917 68.868 0.053 0.000 0.948 31 T HN 0.606 nan 8.240 nan 0.000 0.506 32 C N -1.023 118.319 119.300 0.070 0.000 3.556 32 C HA 0.732 5.192 4.460 -0.000 0.000 0.089 32 C C 1.400 176.440 174.990 0.083 0.000 2.529 32 C CA 0.468 59.531 59.018 0.075 0.000 1.460 32 C CB 0.811 28.606 27.740 0.091 0.000 2.626 32 C HN 0.200 nan 8.230 nan 0.000 0.451 33 S N -1.339 114.433 115.700 0.119 0.000 2.760 33 S HA 0.190 4.660 4.470 -0.000 0.000 0.263 33 S C -0.273 174.411 174.600 0.140 0.000 1.007 33 S CA -0.185 58.077 58.200 0.103 0.000 1.358 33 S CB -0.657 62.583 63.200 0.067 0.000 1.228 33 S HN 0.711 nan 8.310 nan 0.000 0.684 34 Y N 3.247 123.582 120.300 0.058 0.000 2.788 34 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 34 Y C -0.355 175.594 175.900 0.082 0.000 1.258 34 Y CA 0.645 58.785 58.100 0.068 0.000 1.503 34 Y CB 0.411 38.916 38.460 0.077 0.000 1.325 34 Y HN 0.034 nan 8.280 nan 0.000 0.614 35 V N 5.107 124.738 119.914 -0.471 0.000 3.087 35 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 35 V C -1.067 174.733 176.094 -0.490 0.000 1.187 35 V CA -0.870 61.284 62.300 -0.244 0.000 0.999 35 V CB 2.082 33.834 31.823 -0.119 0.000 1.049 35 V HN 0.836 nan 8.190 nan 0.000 0.431 36 E N 1.188 121.338 120.200 -0.085 0.000 2.446 36 E HA 0.603 4.953 4.350 -0.000 0.000 0.276 36 E C -0.999 175.646 176.600 0.075 0.000 0.969 36 E CA -1.061 55.335 56.400 -0.007 0.000 0.800 36 E CB 2.165 31.961 29.700 0.159 0.000 1.341 36 E HN 0.754 nan 8.360 nan 0.000 0.460 37 E N 0.922 121.161 120.200 0.064 0.000 2.376 37 E HA 0.480 4.830 4.350 -0.000 0.000 0.254 37 E C -0.059 176.623 176.600 0.135 0.000 1.213 37 E CA -0.786 55.646 56.400 0.053 0.000 0.945 37 E CB 0.592 30.311 29.700 0.032 0.000 1.057 37 E HN 0.593 nan 8.360 nan 0.000 0.479 41 P HA 0.185 nan 4.420 nan 0.000 0.221 41 P C 0.805 178.161 177.300 0.093 0.000 1.155 41 P CA 0.191 63.347 63.100 0.094 0.000 0.812 41 P CB -0.395 31.341 31.700 0.060 0.000 0.801 42 L N 0.612 121.884 121.223 0.081 0.000 2.573 42 L HA -0.072 4.268 4.340 -0.000 0.000 0.290 42 L C 1.078 178.007 176.870 0.098 0.000 1.247 42 L CA 0.725 55.613 54.840 0.079 0.000 0.876 42 L CB 0.322 42.417 42.059 0.059 0.000 1.123 42 L HN -0.212 nan 8.230 nan 0.000 0.505 43 V N 4.338 124.318 119.914 0.111 0.000 3.054 43 V HA 0.180 4.300 4.120 -0.000 0.000 0.227 43 V C -0.482 175.715 176.094 0.172 0.000 1.252 43 V CA 0.123 62.501 62.300 0.131 0.000 1.279 43 V CB 0.058 31.956 31.823 0.125 0.000 1.118 43 V HN 0.763 nan 8.190 nan 0.000 0.504 44 Y N 1.370 121.698 120.300 0.047 0.000 2.446 44 Y HA 0.760 5.309 4.550 -0.000 0.000 0.345 44 Y C -0.329 175.606 175.900 0.059 0.000 0.984 44 Y CA -1.112 57.017 58.100 0.048 0.000 1.058 44 Y CB 1.540 40.021 38.460 0.035 0.000 1.220 44 Y HN 0.191 nan 8.280 nan 0.000 0.455 45 R N 3.180 123.346 120.500 -0.556 0.000 2.574 45 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 45 R C -1.139 174.872 176.300 -0.482 0.000 1.004 45 R CA -0.355 55.553 56.100 -0.319 0.000 0.895 45 R CB 0.734 30.935 30.300 -0.164 0.000 1.191 45 R HN 0.894 nan 8.270 nan 0.000 0.444 46 H N 2.582 121.485 119.070 -0.278 0.000 2.393 46 H HA 0.376 4.932 4.556 -0.000 0.000 0.301 46 H C -0.752 174.535 175.328 -0.068 0.000 1.019 46 H CA 1.346 57.301 56.048 -0.155 0.000 1.311 46 H CB 0.535 30.362 29.762 0.108 0.000 1.475 46 H HN 0.736 nan 8.280 nan 0.000 0.572 47 E N 0.308 120.406 120.200 -0.171 0.000 5.041 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.185 47 E C 0.355 176.739 176.600 -0.360 0.000 1.775 47 E CA 0.516 56.793 56.400 -0.206 0.000 1.128 47 E CB -0.838 28.778 29.700 -0.141 0.000 1.025 47 E HN 0.460 nan 8.360 nan 0.000 0.332 48 L N 2.233 123.312 121.223 -0.239 0.000 2.127 48 L HA 0.127 4.467 4.340 -0.000 0.000 0.203 48 L C 1.280 178.095 176.870 -0.092 0.000 1.080 48 L CA 0.856 55.590 54.840 -0.176 0.000 0.768 48 L CB 0.139 42.167 42.059 -0.051 0.000 0.924 48 L HN 0.442 nan 8.230 nan 0.000 0.444 49 I N 0.297 120.833 120.570 -0.058 0.000 2.337 49 I HA 0.159 4.328 4.170 -0.000 0.000 0.285 49 I C -0.504 175.595 176.117 -0.030 0.000 1.041 49 I CA -0.123 61.159 61.300 -0.029 0.000 1.199 49 I CB 1.049 39.045 38.000 -0.006 0.000 1.370 49 I HN -0.022 nan 8.210 nan 0.000 0.470 50 T N 3.904 118.439 114.554 -0.033 0.000 2.895 50 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 50 T C 0.618 175.318 174.700 -0.001 0.000 1.014 50 T CA -0.564 61.517 62.100 -0.030 0.000 1.037 50 T CB 1.960 70.796 68.868 -0.053 0.000 1.006 50 T HN 0.390 nan 8.240 nan 0.000 0.468 51 N N 0.738 119.442 118.700 0.005 0.000 2.510 51 N HA 0.156 4.896 4.740 -0.000 0.000 0.186 51 N C 0.686 176.201 175.510 0.009 0.000 1.051 51 N CA -0.112 52.956 53.050 0.030 0.000 0.877 51 N CB -0.050 38.465 38.487 0.046 0.000 1.183 51 N HN 0.786 nan 8.380 nan 0.000 0.443 52 I N -0.413 120.153 120.570 -0.008 0.000 2.581 52 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 52 I C 1.012 177.103 176.117 -0.042 0.000 1.129 52 I CA 0.621 61.908 61.300 -0.022 0.000 1.397 52 I CB 0.044 38.031 38.000 -0.022 0.000 1.399 52 I HN 0.315 nan 8.210 nan 0.000 0.537 53 G N 4.206 112.970 108.800 -0.060 0.000 2.617 53 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.197 53 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.197 53 G C 0.677 175.494 174.900 -0.138 0.000 1.017 53 G CA 0.209 45.258 45.100 -0.086 0.000 0.713 53 G HN 0.644 nan 8.290 nan 0.000 0.481 54 E N 0.451 120.548 120.200 -0.172 0.000 2.033 54 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 54 E C 0.648 176.960 176.600 -0.480 0.000 1.011 54 E CA 1.474 57.632 56.400 -0.403 0.000 0.815 54 E CB -0.157 29.283 29.700 -0.434 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.451 55 T N 1.193 115.579 114.554 -0.280 0.000 2.997 55 T HA 0.487 4.837 4.350 -0.000 0.000 0.311 55 T C -0.738 173.919 174.700 -0.071 0.000 1.079 55 T CA -0.225 61.831 62.100 -0.072 0.000 0.982 55 T CB 0.613 69.508 68.868 0.046 0.000 1.032 55 T HN 0.169 nan 8.240 nan 0.000 0.581 56 A N 1.548 124.285 122.820 -0.139 0.000 2.427 56 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 56 A C 0.909 178.367 177.584 -0.210 0.000 1.036 56 A CA -0.209 51.742 52.037 -0.142 0.000 0.701 56 A CB 1.060 19.981 19.000 -0.132 0.000 1.250 56 A HN 1.006 nan 8.150 nan 0.000 0.412 57 G N 0.526 109.235 108.800 -0.151 0.000 2.157 57 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.239 57 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.239 57 G C 0.178 174.991 174.900 -0.145 0.000 0.982 57 G CA 0.037 45.039 45.100 -0.164 0.000 0.650 57 G HN 1.588 nan 8.290 nan 0.000 0.527 58 V N 1.851 121.710 119.914 -0.091 0.000 2.341 58 V HA 0.407 4.527 4.120 -0.000 0.000 0.248 58 V C 0.944 177.036 176.094 -0.003 0.000 1.107 58 V CA -0.016 62.274 62.300 -0.015 0.000 1.069 58 V CB 0.640 32.504 31.823 0.069 0.000 1.177 58 V HN 0.324 nan 8.190 nan 0.000 0.492 59 V N 3.730 123.636 119.914 -0.014 0.000 3.093 59 V HA 0.267 4.387 4.120 -0.000 0.000 0.320 59 V C 1.187 177.290 176.094 0.014 0.000 1.093 59 V CA -0.600 61.697 62.300 -0.004 0.000 1.016 59 V CB 1.814 33.624 31.823 -0.020 0.000 1.096 59 V HN 0.653 nan 8.190 nan 0.000 0.452 60 Q N 0.836 120.646 119.800 0.017 0.000 2.152 60 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 60 Q C 1.290 177.304 176.000 0.023 0.000 0.985 60 Q CA 2.146 57.964 55.803 0.025 0.000 0.863 60 Q CB -0.093 28.657 28.738 0.020 0.000 0.904 60 Q HN 0.784 nan 8.270 nan 0.000 0.422 61 D N -0.345 120.062 120.400 0.010 0.000 2.319 61 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 61 D C 1.204 177.506 176.300 0.003 0.000 1.094 61 D CA 0.010 54.014 54.000 0.007 0.000 0.856 61 D CB 0.078 40.877 40.800 -0.002 0.000 0.915 61 D HN 0.387 nan 8.370 nan 0.000 0.517 62 I N 0.765 121.340 120.570 0.008 0.000 2.454 62 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 62 I C 2.109 178.240 176.117 0.023 0.000 1.156 62 I CA 0.941 62.244 61.300 0.006 0.000 1.433 62 I CB 0.203 38.215 38.000 0.020 0.000 1.082 62 I HN -0.034 nan 8.210 nan 0.000 0.432 63 G N -0.435 108.387 108.800 0.038 0.000 2.534 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 63 G C 1.557 176.475 174.900 0.030 0.000 1.128 63 G CA 0.738 45.866 45.100 0.046 0.000 0.784 63 G HN 0.548 nan 8.290 nan 0.000 0.542 64 S N -0.449 115.261 115.700 0.017 0.000 2.548 64 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 64 S C 0.573 175.172 174.600 -0.002 0.000 0.976 64 S CA -0.205 58.001 58.200 0.009 0.000 0.908 64 S CB 0.201 63.404 63.200 0.006 0.000 0.781 64 S HN 0.211 nan 8.310 nan 0.000 0.519 65 D N 3.681 124.076 120.400 -0.009 0.000 2.358 65 D HA 0.157 4.796 4.640 -0.000 0.000 0.258 65 D C -1.216 175.070 176.300 -0.024 0.000 1.223 65 D CA -1.527 52.459 54.000 -0.024 0.000 0.886 65 D CB 1.636 42.411 40.800 -0.041 0.000 1.120 65 D HN 0.120 nan 8.370 nan 0.000 0.482 66 P HA -0.122 nan 4.420 nan 0.000 0.217 66 P C 1.378 178.656 177.300 -0.036 0.000 1.154 66 P CA 1.250 64.337 63.100 -0.022 0.000 0.841 66 P CB -0.221 31.468 31.700 -0.018 0.000 0.788 67 T N -1.736 112.790 114.554 -0.046 0.000 2.822 67 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 67 T C 1.076 175.726 174.700 -0.084 0.000 1.064 67 T CA 0.684 62.748 62.100 -0.059 0.000 1.131 67 T CB -1.182 67.647 68.868 -0.064 0.000 0.858 67 T HN -0.015 nan 8.240 nan 0.000 0.483 68 L N 3.302 124.470 121.223 -0.091 0.000 2.349 68 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 68 L C -1.822 174.945 176.870 -0.172 0.000 1.115 68 L CA -2.328 52.429 54.840 -0.139 0.000 0.820 68 L CB 0.650 42.648 42.059 -0.101 0.000 1.135 68 L HN 0.142 nan 8.230 nan 0.000 0.445 69 P HA 0.281 nan 4.420 nan 0.000 0.276 69 P C -1.259 175.902 177.300 -0.231 0.000 1.244 69 P CA -0.582 62.323 63.100 -0.324 0.000 0.801 69 P CB 0.912 32.278 31.700 -0.557 0.000 1.006 70 R N 0.425 120.990 120.500 0.107 0.000 2.561 70 R HA 0.462 4.802 4.340 -0.000 0.000 0.297 70 R C 0.441 177.005 176.300 0.440 0.000 0.969 70 R CA -0.565 55.711 56.100 0.293 0.000 0.879 70 R CB 1.852 32.254 30.300 0.171 0.000 1.178 70 R HN 0.605 nan 8.270 nan 0.000 0.445 71 S N 0.406 116.404 115.700 0.496 0.000 2.690 71 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 71 S C -0.048 174.660 174.600 0.180 0.000 1.135 71 S CA -0.741 57.627 58.200 0.279 0.000 1.020 71 S CB 1.010 64.301 63.200 0.153 0.000 1.159 71 S HN 0.686 nan 8.310 nan 0.000 0.534 72 D N -0.212 120.246 120.400 0.098 0.000 2.749 72 D HA 0.343 4.983 4.640 -0.000 0.000 0.338 72 D C -0.222 176.094 176.300 0.026 0.000 1.236 72 D CA -0.494 53.545 54.000 0.065 0.000 0.845 72 D CB 0.054 40.882 40.800 0.047 0.000 1.080 72 D HN 0.417 nan 8.370 nan 0.000 0.497 73 R N 0.087 120.609 120.500 0.037 0.000 2.930 73 R HA 0.517 4.857 4.340 -0.000 0.000 0.257 73 R C -0.423 175.874 176.300 -0.005 0.000 1.107 73 R CA -0.897 55.193 56.100 -0.016 0.000 0.999 73 R CB 1.760 32.007 30.300 -0.088 0.000 1.209 73 R HN 0.100 nan 8.270 nan 0.000 0.486 74 E N 0.409 120.542 120.200 -0.111 0.000 2.191 74 E HA 0.199 4.548 4.350 -0.000 0.000 0.278 74 E C -0.767 175.524 176.600 -0.515 0.000 0.972 74 E CA -0.661 55.646 56.400 -0.155 0.000 0.804 74 E CB 1.852 31.527 29.700 -0.042 0.000 1.110 74 E HN 0.356 nan 8.360 nan 0.000 0.394 75 C N 4.954 123.979 119.300 -0.458 0.000 2.651 75 C HA 0.104 4.564 4.460 -0.000 0.000 0.410 75 C C -1.192 173.454 174.990 -0.574 0.000 1.372 75 C CA -1.466 57.127 59.018 -0.708 0.000 1.707 75 C CB -0.313 27.338 27.740 -0.148 0.000 2.501 75 C HN 0.647 nan 8.230 nan 0.000 0.598 76 P HA -0.130 nan 4.420 nan 0.000 0.223 76 P C 0.774 177.795 177.300 -0.465 0.000 1.140 76 P CA 1.694 64.567 63.100 -0.378 0.000 0.783 76 P CB 0.048 31.645 31.700 -0.173 0.000 0.759 77 K N -2.369 117.719 120.400 -0.519 0.000 2.266 77 K HA 0.105 4.425 4.320 -0.000 0.000 0.209 77 K C 1.967 178.227 176.600 -0.567 0.000 1.065 77 K CA 0.522 56.497 56.287 -0.520 0.000 0.946 77 K CB -0.879 31.342 32.500 -0.465 0.000 1.069 77 K HN 0.020 nan 8.250 nan 0.000 0.472 78 C N 0.929 120.001 119.300 -0.379 0.000 2.448 78 C HA 0.002 4.462 4.460 -0.000 0.000 0.280 78 C C 0.475 175.375 174.990 -0.150 0.000 1.398 78 C CA 0.390 59.283 59.018 -0.207 0.000 1.774 78 C CB -1.239 26.453 27.740 -0.081 0.000 1.888 78 C HN 0.548 nan 8.230 nan 0.000 0.519 79 H N -0.312 118.697 119.070 -0.103 0.000 3.010 79 H HA -0.141 4.415 4.556 -0.000 0.000 0.272 79 H C 0.548 175.839 175.328 -0.063 0.000 1.151 79 H CA 1.124 57.112 56.048 -0.100 0.000 1.159 79 H CB -2.031 27.683 29.762 -0.081 0.000 1.295 79 H HN 0.466 nan 8.280 nan 0.000 0.344 80 S N 0.177 115.891 115.700 0.022 0.000 2.565 80 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 80 S C 1.381 176.012 174.600 0.051 0.000 1.309 80 S CA -0.635 57.591 58.200 0.042 0.000 1.043 80 S CB 1.557 64.785 63.200 0.047 0.000 0.939 80 S HN 0.324 nan 8.310 nan 0.000 0.504 81 R N 0.801 121.338 120.500 0.062 0.000 2.466 81 R HA 0.134 4.473 4.340 -0.000 0.000 0.279 81 R C -0.439 175.925 176.300 0.106 0.000 0.976 81 R CA 0.078 56.223 56.100 0.075 0.000 1.081 81 R CB 0.268 30.600 30.300 0.054 0.000 1.215 81 R HN 0.628 nan 8.270 nan 0.000 0.546 82 E N 1.696 121.965 120.200 0.115 0.000 2.028 82 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 82 E C -0.637 176.072 176.600 0.181 0.000 0.962 82 E CA -0.360 56.118 56.400 0.131 0.000 0.784 82 E CB 0.756 30.516 29.700 0.101 0.000 1.114 82 E HN 0.134 nan 8.360 nan 0.000 0.414 83 N N 1.363 120.200 118.700 0.227 0.000 2.381 83 N HA 0.495 5.235 4.740 -0.000 0.000 0.294 83 N C -1.353 174.324 175.510 0.279 0.000 1.216 83 N CA -0.714 52.516 53.050 0.301 0.000 0.803 83 N CB 2.457 41.194 38.487 0.417 0.000 1.372 83 N HN 0.141 nan 8.380 nan 0.000 0.500 84 V N 2.092 122.171 119.914 0.275 0.000 2.567 84 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 84 V C -1.473 174.738 176.094 0.196 0.000 1.047 84 V CA -0.649 61.772 62.300 0.202 0.000 0.880 84 V CB 0.398 32.300 31.823 0.130 0.000 1.009 84 V HN 0.651 nan 8.190 nan 0.000 0.429 85 F N 6.411 126.336 119.950 -0.042 0.000 2.613 85 F HA 1.037 5.564 4.527 -0.000 0.000 0.342 85 F C -0.987 174.758 175.800 -0.091 0.000 1.066 85 F CA -1.298 56.498 58.000 -0.340 0.000 1.002 85 F CB 1.791 40.284 39.000 -0.845 0.000 1.319 85 F HN 0.511 nan 8.300 nan 0.000 0.495 86 F N -1.881 118.003 119.950 -0.109 0.000 2.799 86 F HA 0.480 5.007 4.527 -0.000 0.000 0.316 86 F C -1.196 174.637 175.800 0.055 0.000 1.155 86 F CA -1.285 56.643 58.000 -0.119 0.000 0.916 86 F CB 1.009 39.920 39.000 -0.148 0.000 1.294 86 F HN 0.760 nan 8.300 nan 0.000 0.447 87 Q N 0.557 120.509 119.800 0.252 0.000 2.237 87 Q HA 0.450 4.789 4.340 -0.000 0.000 0.219 87 Q C 0.004 176.187 176.000 0.304 0.000 0.999 87 Q CA -0.814 55.131 55.803 0.237 0.000 0.959 87 Q CB 1.491 30.319 28.738 0.150 0.000 1.173 87 Q HN 0.843 nan 8.270 nan 0.000 0.527 88 S N 0.423 116.270 115.700 0.246 0.000 2.573 88 S HA -0.094 4.376 4.470 -0.000 0.000 0.297 88 S C 0.540 175.135 174.600 -0.009 0.000 1.280 88 S CA 0.078 58.291 58.200 0.022 0.000 1.061 88 S CB 0.358 63.628 63.200 0.117 0.000 0.812 88 S HN 0.514 nan 8.310 nan 0.000 0.500 89 Q N 2.620 122.355 119.800 -0.108 0.000 2.403 89 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 89 Q C 0.032 175.977 176.000 -0.093 0.000 0.932 89 Q CA 0.403 56.135 55.803 -0.119 0.000 0.945 89 Q CB 0.072 28.689 28.738 -0.202 0.000 1.045 89 Q HN 0.734 nan 8.270 nan 0.000 0.511 90 Q N 1.353 121.109 119.800 -0.073 0.000 2.296 90 Q HA 0.124 4.464 4.340 -0.000 0.000 0.263 90 Q C -0.054 175.930 176.000 -0.027 0.000 1.026 90 Q CA -0.021 55.754 55.803 -0.047 0.000 0.912 90 Q CB 0.649 29.367 28.738 -0.033 0.000 1.198 90 Q HN -0.197 nan 8.270 nan 0.000 0.407 91 R N 3.158 123.641 120.500 -0.029 0.000 4.071 91 R HA 0.216 4.556 4.340 -0.000 0.000 0.220 91 R C -0.201 176.092 176.300 -0.010 0.000 1.614 91 R CA 0.000 56.089 56.100 -0.018 0.000 1.505 91 R CB -0.469 29.817 30.300 -0.024 0.000 1.384 91 R HN 0.488 nan 8.270 nan 0.000 0.758 92 R N 0.004 120.501 120.500 -0.005 0.000 2.902 92 R HA 0.296 4.636 4.340 -0.000 0.000 0.258 92 R C 0.791 177.095 176.300 0.007 0.000 1.071 92 R CA -0.650 55.450 56.100 -0.000 0.000 1.024 92 R CB 1.413 31.710 30.300 -0.005 0.000 1.184 92 R HN 0.064 nan 8.270 nan 0.000 0.492 93 K N 0.244 120.650 120.400 0.009 0.000 2.007 93 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 93 K C 0.508 177.116 176.600 0.014 0.000 1.047 93 K CA 1.620 57.914 56.287 0.012 0.000 0.937 93 K CB 0.081 32.589 32.500 0.013 0.000 0.718 93 K HN 0.633 nan 8.250 nan 0.000 0.438 94 D N 1.430 121.838 120.400 0.014 0.000 2.413 94 D HA -0.017 4.623 4.640 -0.000 0.000 0.237 94 D C -0.383 175.929 176.300 0.020 0.000 1.171 94 D CA 0.091 54.101 54.000 0.016 0.000 0.839 94 D CB -0.303 40.505 40.800 0.014 0.000 0.950 94 D HN -0.062 nan 8.370 nan 0.000 0.499 95 T N 1.230 115.799 114.554 0.024 0.000 2.940 95 T HA 0.183 4.533 4.350 -0.000 0.000 0.309 95 T C 0.799 175.525 174.700 0.043 0.000 1.056 95 T CA -0.377 61.746 62.100 0.037 0.000 1.137 95 T CB 1.164 70.055 68.868 0.039 0.000 0.976 95 T HN 0.272 nan 8.240 nan 0.000 0.547 96 S N 2.371 118.105 115.700 0.057 0.000 2.584 96 S HA 0.338 4.808 4.470 -0.000 0.000 0.273 96 S C 0.548 175.185 174.600 0.063 0.000 1.311 96 S CA -0.956 57.273 58.200 0.049 0.000 1.034 96 S CB 0.530 63.754 63.200 0.041 0.000 0.939 96 S HN 0.665 nan 8.310 nan 0.000 0.513 97 M N 2.564 122.187 119.600 0.040 0.000 2.729 97 M HA 0.173 4.653 4.480 -0.000 0.000 0.229 97 M C -0.547 175.764 176.300 0.019 0.000 1.280 97 M CA -0.185 55.140 55.300 0.042 0.000 1.012 97 M CB -0.301 32.317 32.600 0.029 0.000 1.603 97 M HN 0.519 nan 8.290 nan 0.000 0.452 98 V N 1.253 121.172 119.914 0.009 0.000 2.843 98 V HA 0.088 4.208 4.120 -0.000 0.000 0.305 98 V C 0.356 176.361 176.094 -0.147 0.000 1.065 98 V CA -0.016 62.221 62.300 -0.105 0.000 1.116 98 V CB 0.853 32.567 31.823 -0.181 0.000 0.968 98 V HN 0.338 nan 8.190 nan 0.000 0.487 99 L N 4.143 125.177 121.223 -0.315 0.000 2.322 99 L HA 0.572 4.911 4.340 -0.000 0.000 0.279 99 L C -1.019 175.383 176.870 -0.781 0.000 1.036 99 L CA -0.265 54.309 54.840 -0.443 0.000 0.807 99 L CB 1.322 43.042 42.059 -0.565 0.000 1.226 99 L HN 0.450 nan 8.230 nan 0.000 0.433 100 F N 1.876 121.321 119.950 -0.842 0.000 2.477 100 F HA 0.525 5.052 4.527 -0.000 0.000 0.335 100 F C -0.310 174.842 175.800 -1.080 0.000 1.130 100 F CA -0.500 56.999 58.000 -0.836 0.000 0.948 100 F CB 1.216 39.676 39.000 -0.900 0.000 1.154 100 F HN 0.093 nan 8.300 nan 0.000 0.439 101 F N 1.772 121.334 119.950 -0.646 0.000 2.483 101 F HA 0.785 5.311 4.527 -0.000 0.000 0.329 101 F C -0.273 175.305 175.800 -0.370 0.000 1.064 101 F CA -1.432 56.176 58.000 -0.655 0.000 0.986 101 F CB 1.554 39.704 39.000 -1.418 0.000 1.218 101 F HN -0.012 nan 8.300 nan 0.000 0.484 102 V N 1.360 121.343 119.914 0.114 0.000 2.482 102 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 102 V C -0.521 175.750 176.094 0.295 0.000 1.026 102 V CA -1.072 61.353 62.300 0.208 0.000 0.856 102 V CB 1.541 33.485 31.823 0.202 0.000 1.001 102 V HN 0.966 nan 8.190 nan 0.000 0.424 103 C N 5.629 125.147 119.300 0.364 0.000 2.648 103 C HA 0.243 4.703 4.460 -0.000 0.000 0.419 103 C C 1.894 177.007 174.990 0.205 0.000 1.352 103 C CA -0.035 59.166 59.018 0.306 0.000 1.816 103 C CB -0.707 27.192 27.740 0.264 0.000 2.598 103 C HN 0.931 nan 8.230 nan 0.000 0.598 104 L N 4.104 125.429 121.223 0.170 0.000 2.418 104 L HA 0.010 4.350 4.340 -0.000 0.000 0.218 104 L C 2.367 179.295 176.870 0.096 0.000 1.125 104 L CA 0.811 55.726 54.840 0.125 0.000 0.835 104 L CB -0.290 41.837 42.059 0.113 0.000 0.953 104 L HN 0.744 nan 8.230 nan 0.000 0.454 105 S N -1.222 114.533 115.700 0.092 0.000 2.503 105 S HA -0.071 4.399 4.470 -0.000 0.000 0.217 105 S C 1.504 176.140 174.600 0.061 0.000 0.999 105 S CA 0.758 58.997 58.200 0.066 0.000 0.914 105 S CB 0.083 63.315 63.200 0.053 0.000 0.782 105 S HN 0.701 nan 8.310 nan 0.000 0.520 106 C N -0.343 119.007 119.300 0.083 0.000 4.027 106 C HA 0.489 4.949 4.460 -0.000 0.000 0.351 106 C C 0.774 175.831 174.990 0.111 0.000 1.634 106 C CA 0.193 59.257 59.018 0.076 0.000 1.897 106 C CB -0.401 27.366 27.740 0.045 0.000 2.949 106 C HN 0.260 nan 8.230 nan 0.000 0.684 107 S N 0.738 116.521 115.700 0.139 0.000 3.490 107 S HA -0.242 4.228 4.470 -0.000 0.000 0.301 107 S C -0.173 174.552 174.600 0.208 0.000 1.233 107 S CA 1.321 59.611 58.200 0.150 0.000 0.914 107 S CB -2.452 60.812 63.200 0.107 0.000 1.047 107 S HN 1.061 nan 8.310 nan 0.000 0.602 108 H N 0.865 120.016 119.070 0.135 0.000 2.580 108 H HA 0.596 5.152 4.556 -0.000 0.000 0.322 108 H C -0.035 175.455 175.328 0.269 0.000 1.082 108 H CA -0.388 55.755 56.048 0.158 0.000 1.383 108 H CB 0.333 30.155 29.762 0.099 0.000 1.450 108 H HN 0.345 nan 8.280 nan 0.000 0.505 109 I N 8.139 128.618 120.570 -0.153 0.000 2.287 109 I HA 0.178 4.347 4.170 -0.000 0.000 0.290 109 I C -0.502 175.482 176.117 -0.220 0.000 1.069 109 I CA -0.446 60.802 61.300 -0.087 0.000 1.237 109 I CB -0.338 37.695 38.000 0.054 0.000 1.418 109 I HN 0.407 nan 8.210 nan 0.000 0.481 110 F N 2.802 122.576 119.950 -0.293 0.000 2.541 110 F HA 0.888 5.414 4.527 -0.000 0.000 0.331 110 F C -0.202 175.602 175.800 0.005 0.000 1.057 110 F CA -0.691 57.187 58.000 -0.203 0.000 0.975 110 F CB 1.284 40.145 39.000 -0.232 0.000 1.246 110 F HN 0.115 nan 8.300 nan 0.000 0.484 111 T N -0.082 114.491 114.554 0.032 0.000 2.863 111 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 111 T C 0.490 175.185 174.700 -0.008 0.000 1.009 111 T CA -0.329 61.693 62.100 -0.130 0.000 0.989 111 T CB 1.574 70.298 68.868 -0.240 0.000 1.004 111 T HN 0.790 nan 8.240 nan 0.000 0.455 112 S N 0.325 116.042 115.700 0.029 0.000 2.603 112 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 112 S C 0.438 175.009 174.600 -0.048 0.000 0.967 112 S CA -0.268 57.956 58.200 0.040 0.000 0.920 112 S CB -0.262 63.011 63.200 0.122 0.000 0.773 112 S HN 0.698 nan 8.310 nan 0.000 0.529 113 D N 1.701 122.040 120.400 -0.101 0.000 2.443 113 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 113 D C 0.639 176.910 176.300 -0.048 0.000 1.136 113 D CA 0.450 54.396 54.000 -0.090 0.000 0.879 113 D CB 0.848 41.578 40.800 -0.117 0.000 1.195 113 D HN 0.411 nan 8.370 nan 0.000 0.443 114 Q N 1.831 121.609 119.800 -0.037 0.000 2.280 114 Q HA 0.079 4.419 4.340 -0.000 0.000 0.244 114 Q C 1.266 177.255 176.000 -0.018 0.000 0.847 114 Q CA -0.057 55.731 55.803 -0.024 0.000 0.945 114 Q CB 1.002 29.727 28.738 -0.022 0.000 1.115 114 Q HN 0.356 nan 8.270 nan 0.000 0.513 115 K N 0.349 120.737 120.400 -0.019 0.000 2.157 115 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 115 K C 0.336 176.930 176.600 -0.010 0.000 1.030 115 K CA 0.137 56.416 56.287 -0.012 0.000 0.965 115 K CB 0.318 32.812 32.500 -0.010 0.000 0.877 115 K HN 0.060 nan 8.250 nan 0.000 0.460 116 N N 2.788 121.479 118.700 -0.014 0.000 2.513 116 N HA 0.026 4.766 4.740 -0.000 0.000 0.268 116 N C -0.790 174.715 175.510 -0.009 0.000 1.180 116 N CA 0.592 53.636 53.050 -0.009 0.000 0.948 116 N CB 0.796 39.278 38.487 -0.009 0.000 1.083 116 N HN 0.060 nan 8.380 nan 0.000 0.455 117 K N 2.830 123.232 120.400 0.003 0.000 2.449 117 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 117 K C -0.405 176.207 176.600 0.020 0.000 0.989 117 K CA -0.461 55.831 56.287 0.009 0.000 0.916 117 K CB 1.604 34.110 32.500 0.011 0.000 1.136 117 K HN 0.265 nan 8.250 nan 0.000 0.439 118 R N 1.525 122.041 120.500 0.027 0.000 2.393 118 R HA 0.221 4.561 4.340 -0.000 0.000 0.315 118 R C 0.226 176.561 176.300 0.059 0.000 0.952 118 R CA -0.455 55.671 56.100 0.044 0.000 0.842 118 R CB 1.425 31.758 30.300 0.055 0.000 1.163 118 R HN 0.458 nan 8.270 nan 0.000 0.450 119 T N 0.973 115.563 114.554 0.059 0.000 3.037 119 T HA 0.014 4.363 4.350 -0.000 0.000 0.251 119 T C 0.654 175.400 174.700 0.076 0.000 1.079 119 T CA 0.496 62.638 62.100 0.070 0.000 1.067 119 T CB 0.244 69.144 68.868 0.054 0.000 0.948 119 T HN 0.450 nan 8.240 nan 0.000 0.496 120 Q N 0.000 119.841 119.800 0.068 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 120 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481