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 1toc_1_T DATA FIRST_RESID 1 DATA SEQUENCE LNVLcNNPHT ADcNNDAQVD RYFREGTTcL MSPAcTSEGY ASQHEcQQAc DATA SEQUENCE FVGGEDHSSE MHSScLGDPP TScAEGTDIT YYDSDSKTcK VLAAScPSGE DATA SEQUENCE NTFESEVEcQ VAcGAPIEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.001 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 2 N N 3.130 121.830 118.700 0.001 0.000 2.543 2 N HA 0.064 4.804 4.740 -0.000 0.000 0.289 2 N C 1.268 176.810 175.510 0.052 0.000 1.223 2 N CA 0.357 53.430 53.050 0.037 0.000 1.080 2 N CB 0.739 39.248 38.487 0.038 0.000 1.450 2 N HN 0.485 nan 8.380 nan 0.000 0.501 3 V N 1.731 121.669 119.914 0.040 0.000 2.546 3 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 3 V C 2.072 178.204 176.094 0.063 0.000 1.076 3 V CA 1.442 63.761 62.300 0.031 0.000 1.087 3 V CB -0.953 30.876 31.823 0.011 0.000 0.674 3 V HN 0.525 nan 8.190 nan 0.000 0.470 4 L N -0.329 120.965 121.223 0.118 0.000 2.127 4 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 4 L C 2.824 179.866 176.870 0.287 0.000 1.089 4 L CA 1.820 56.760 54.840 0.167 0.000 0.757 4 L CB -0.940 41.208 42.059 0.149 0.000 0.899 4 L HN 0.425 nan 8.230 nan 0.000 0.434 5 c N -0.890 117.878 118.600 0.280 0.000 2.413 5 c HA -0.146 4.424 4.570 -0.000 0.000 0.277 5 c C 1.392 175.591 174.090 0.181 0.000 1.265 5 c CA -0.167 56.315 56.329 0.256 0.000 1.752 5 c CB -1.426 41.120 42.510 0.062 0.000 1.998 5 c HN 0.435 nan 8.230 nan 0.000 0.489 6 N N 2.823 121.550 118.700 0.046 0.000 2.431 6 N HA -0.001 4.739 4.740 -0.000 0.000 0.265 6 N C -0.348 175.036 175.510 -0.210 0.000 1.184 6 N CA -0.032 52.974 53.050 -0.073 0.000 0.943 6 N CB 0.187 38.626 38.487 -0.079 0.000 1.080 6 N HN 0.427 nan 8.380 nan 0.000 0.477 7 N N 4.603 123.026 118.700 -0.461 0.000 2.416 7 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 7 N C -1.268 173.966 175.510 -0.460 0.000 1.195 7 N CA -1.536 50.976 53.050 -0.895 0.000 0.943 7 N CB 0.911 38.740 38.487 -1.096 0.000 1.115 7 N HN 0.439 nan 8.380 nan 0.000 0.481 8 P HA -0.109 nan 4.420 nan 0.000 0.219 8 P C -0.368 176.909 177.300 -0.039 0.000 1.146 8 P CA 1.045 64.061 63.100 -0.141 0.000 0.808 8 P CB 0.087 31.734 31.700 -0.088 0.000 0.779 9 H N -0.464 118.486 119.070 -0.201 0.000 2.899 9 H HA -0.099 4.457 4.556 -0.000 0.000 0.282 9 H C -0.336 174.943 175.328 -0.083 0.000 1.198 9 H CA 0.449 56.416 56.048 -0.135 0.000 1.140 9 H CB -2.712 26.984 29.762 -0.109 0.000 1.317 9 H HN 0.287 nan 8.280 nan 0.000 0.375 10 T N -2.602 111.964 114.554 0.020 0.000 2.905 10 T HA 0.380 4.729 4.350 -0.000 0.000 0.299 10 T C 1.803 176.494 174.700 -0.014 0.000 1.024 10 T CA 0.212 62.312 62.100 0.001 0.000 1.151 10 T CB 1.493 70.358 68.868 -0.005 0.000 0.987 10 T HN 0.493 nan 8.240 nan 0.000 0.535 11 A N 3.228 126.039 122.820 -0.015 0.000 1.877 11 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 11 A C 0.868 178.438 177.584 -0.025 0.000 1.301 11 A CA 2.027 54.050 52.037 -0.023 0.000 0.699 11 A CB -0.976 18.015 19.000 -0.016 0.000 0.844 11 A HN 0.975 nan 8.150 nan 0.000 0.464 12 D N -3.869 116.522 120.400 -0.016 0.000 2.990 12 D HA 0.418 5.058 4.640 -0.000 0.000 0.227 12 D C -1.218 175.078 176.300 -0.007 0.000 1.249 12 D CA -0.521 53.471 54.000 -0.013 0.000 0.891 12 D CB 1.248 42.040 40.800 -0.013 0.000 1.647 12 D HN 0.399 nan 8.370 nan 0.000 0.530 13 c N 4.615 123.214 118.600 -0.003 0.000 2.677 13 c HA 0.106 4.676 4.570 -0.000 0.000 0.398 13 c C 2.098 176.187 174.090 -0.002 0.000 1.378 13 c CA -0.537 55.793 56.329 0.000 0.000 1.543 13 c CB -1.517 40.996 42.510 0.005 0.000 2.356 13 c HN 0.673 nan 8.230 nan 0.000 0.609 14 N N 3.782 122.480 118.700 -0.002 0.000 1.997 14 N HA -0.153 4.586 4.740 -0.000 0.000 0.198 14 N C 0.975 176.484 175.510 -0.002 0.000 1.070 14 N CA 1.742 54.791 53.050 -0.003 0.000 0.864 14 N CB -0.104 38.381 38.487 -0.003 0.000 1.066 14 N HN 0.876 nan 8.380 nan 0.000 0.425 15 N N 0.292 118.991 118.700 -0.002 0.000 2.671 15 N HA 0.168 4.908 4.740 -0.000 0.000 0.303 15 N C -1.281 174.228 175.510 -0.000 0.000 1.351 15 N CA -0.158 52.891 53.050 -0.001 0.000 0.991 15 N CB 0.556 39.042 38.487 -0.001 0.000 1.307 15 N HN 0.233 nan 8.380 nan 0.000 0.512 16 D N 0.051 120.451 120.400 0.000 0.000 2.610 16 D HA 0.633 5.273 4.640 -0.000 0.000 0.271 16 D C -1.225 175.076 176.300 0.002 0.000 1.174 16 D CA -0.604 53.397 54.000 0.002 0.000 0.949 16 D CB 1.991 42.793 40.800 0.004 0.000 1.430 16 D HN 0.298 nan 8.370 nan 0.000 0.467 17 A N 0.308 123.130 122.820 0.004 0.000 2.340 17 A HA 0.461 4.781 4.320 -0.000 0.000 0.331 17 A C -0.761 176.828 177.584 0.008 0.000 1.140 17 A CA -0.567 51.472 52.037 0.003 0.000 0.801 17 A CB 1.306 20.306 19.000 0.001 0.000 1.234 17 A HN 0.436 nan 8.150 nan 0.000 0.469 18 Q N 1.701 121.504 119.800 0.005 0.000 3.027 18 Q HA 0.269 4.609 4.340 -0.000 0.000 0.260 18 Q C -0.482 175.521 176.000 0.006 0.000 1.379 18 Q CA -0.077 55.732 55.803 0.010 0.000 1.038 18 Q CB 0.211 28.948 28.738 -0.001 0.000 1.578 18 Q HN 0.556 nan 8.270 nan 0.000 0.571 19 V N 0.859 120.778 119.914 0.008 0.000 3.083 19 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 19 V C 0.367 176.447 176.094 -0.024 0.000 1.077 19 V CA -0.565 61.728 62.300 -0.011 0.000 1.073 19 V CB 1.321 33.136 31.823 -0.013 0.000 1.081 19 V HN 0.449 nan 8.190 nan 0.000 0.474 20 D N 3.067 123.427 120.400 -0.067 0.000 2.343 20 D HA 0.319 4.959 4.640 -0.000 0.000 0.255 20 D C 0.080 176.233 176.300 -0.246 0.000 1.187 20 D CA -0.014 53.905 54.000 -0.135 0.000 0.875 20 D CB 0.503 41.203 40.800 -0.166 0.000 1.136 20 D HN 0.310 nan 8.370 nan 0.000 0.469 21 R N 2.210 122.526 120.500 -0.307 0.000 2.832 21 R HA 0.431 4.771 4.340 -0.000 0.000 0.271 21 R C -0.634 175.105 176.300 -0.934 0.000 0.996 21 R CA -0.841 54.932 56.100 -0.544 0.000 0.977 21 R CB 0.696 30.696 30.300 -0.499 0.000 1.168 21 R HN 0.353 nan 8.270 nan 0.000 0.482 22 Y N 0.867 120.770 120.300 -0.661 0.000 2.328 22 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 22 Y C -0.322 175.214 175.900 -0.606 0.000 1.008 22 Y CA -0.365 57.454 58.100 -0.469 0.000 1.129 22 Y CB 1.030 39.401 38.460 -0.148 0.000 1.185 22 Y HN 0.325 nan 8.280 nan 0.000 0.476 23 F N 1.562 121.653 119.950 0.233 0.000 2.562 23 F HA 0.405 4.932 4.527 -0.000 0.000 0.319 23 F C -0.099 175.751 175.800 0.084 0.000 1.154 23 F CA -1.455 56.636 58.000 0.152 0.000 0.931 23 F CB 1.343 40.404 39.000 0.101 0.000 1.198 23 F HN 0.291 nan 8.300 nan 0.000 0.444 24 R N 3.438 124.034 120.500 0.160 0.000 2.633 24 R HA 0.022 4.362 4.340 -0.000 0.000 0.357 24 R C -0.673 175.633 176.300 0.010 0.000 0.923 24 R CA 0.433 56.526 56.100 -0.012 0.000 1.046 24 R CB -0.558 29.575 30.300 -0.279 0.000 0.924 24 R HN 0.709 nan 8.270 nan 0.000 0.413 25 E N 3.701 123.937 120.200 0.061 0.000 2.171 25 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 25 E C 0.674 177.299 176.600 0.042 0.000 0.916 25 E CA -0.695 55.734 56.400 0.048 0.000 0.774 25 E CB 1.540 31.289 29.700 0.081 0.000 1.128 25 E HN 0.642 nan 8.360 nan 0.000 0.403 26 G N 4.442 113.253 108.800 0.018 0.000 3.099 26 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.331 26 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.331 26 G C 0.522 175.451 174.900 0.049 0.000 1.216 26 G CA 0.051 45.169 45.100 0.031 0.000 0.977 26 G HN 0.306 nan 8.290 nan 0.000 0.600 27 T N 0.711 115.327 114.554 0.104 0.000 3.393 27 T HA 0.378 4.728 4.350 -0.000 0.000 0.298 27 T C -0.085 174.819 174.700 0.341 0.000 1.004 27 T CA -0.156 62.063 62.100 0.199 0.000 0.956 27 T CB 0.322 69.279 68.868 0.147 0.000 1.182 27 T HN 0.074 nan 8.240 nan 0.000 0.497 28 T N 0.056 114.789 114.554 0.297 0.000 2.770 28 T HA 0.293 4.643 4.350 -0.000 0.000 0.323 28 T C -1.258 173.591 174.700 0.248 0.000 1.683 28 T CA -0.523 61.817 62.100 0.401 0.000 1.024 28 T CB 0.475 69.476 68.868 0.222 0.000 1.557 28 T HN 0.163 nan 8.240 nan 0.000 0.494 29 c N 3.212 121.968 118.600 0.260 0.000 2.514 29 c HA 0.744 5.313 4.570 -0.000 0.000 0.392 29 c C -0.057 174.169 174.090 0.226 0.000 1.294 29 c CA -0.602 55.843 56.329 0.194 0.000 1.957 29 c CB -1.423 41.167 42.510 0.134 0.000 2.541 29 c HN 0.694 nan 8.230 nan 0.000 0.569 30 L N 3.715 125.103 121.223 0.276 0.000 2.431 30 L HA 0.496 4.836 4.340 -0.000 0.000 0.266 30 L C -0.146 176.874 176.870 0.250 0.000 0.978 30 L CA -0.746 54.264 54.840 0.283 0.000 0.822 30 L CB 1.805 43.978 42.059 0.189 0.000 1.310 30 L HN 0.756 nan 8.230 nan 0.000 0.409 31 M N 1.537 121.195 119.600 0.096 0.000 2.184 31 M HA 0.478 4.958 4.480 -0.000 0.000 0.351 31 M C -0.610 175.647 176.300 -0.071 0.000 1.395 31 M CA 0.866 55.965 55.300 -0.335 0.000 1.117 31 M CB 0.933 33.062 32.600 -0.784 0.000 1.708 31 M HN 0.325 nan 8.290 nan 0.000 0.468 32 S N 4.263 119.993 115.700 0.051 0.000 2.600 32 S HA 0.762 5.232 4.470 -0.000 0.000 0.300 32 S C -2.682 172.055 174.600 0.228 0.000 1.087 32 S CA -1.227 57.113 58.200 0.233 0.000 0.965 32 S CB 1.924 65.403 63.200 0.466 0.000 1.089 32 S HN 0.670 nan 8.310 nan 0.000 0.496 33 P HA 0.603 nan 4.420 nan 0.000 0.278 33 P C -1.108 176.300 177.300 0.179 0.000 1.238 33 P CA -0.134 63.023 63.100 0.095 0.000 0.794 33 P CB 1.205 32.916 31.700 0.018 0.000 0.955 34 A N 1.871 124.790 122.820 0.165 0.000 2.410 34 A HA 0.412 4.732 4.320 -0.000 0.000 0.300 34 A C -0.987 176.669 177.584 0.119 0.000 1.077 34 A CA -0.583 51.562 52.037 0.181 0.000 0.610 34 A CB 0.073 19.309 19.000 0.394 0.000 1.371 34 A HN 0.545 nan 8.150 nan 0.000 0.510 35 c N 1.307 119.966 118.600 0.098 0.000 2.644 35 c HA 0.154 4.724 4.570 -0.000 0.000 0.417 35 c C 2.147 176.271 174.090 0.056 0.000 1.304 35 c CA -0.794 55.569 56.329 0.057 0.000 2.035 35 c CB -0.673 41.859 42.510 0.036 0.000 2.673 35 c HN 0.019 nan 8.230 nan 0.000 0.602 36 T N 2.132 116.701 114.554 0.026 0.000 2.836 36 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 36 T C 1.217 175.917 174.700 -0.001 0.000 1.080 36 T CA 1.461 63.566 62.100 0.009 0.000 1.128 36 T CB 0.070 68.939 68.868 0.002 0.000 0.839 36 T HN 0.448 nan 8.240 nan 0.000 0.507 37 S N 0.127 115.829 115.700 0.004 0.000 2.427 37 S HA 0.157 4.626 4.470 -0.000 0.000 0.224 37 S C 1.089 175.677 174.600 -0.021 0.000 1.047 37 S CA -0.272 57.916 58.200 -0.019 0.000 0.953 37 S CB -0.070 63.120 63.200 -0.016 0.000 0.824 37 S HN 0.154 nan 8.310 nan 0.000 0.502 38 E N 3.015 123.242 120.200 0.045 0.000 2.413 38 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 38 E C 0.905 177.653 176.600 0.247 0.000 1.015 38 E CA -0.361 56.113 56.400 0.123 0.000 0.916 38 E CB 0.372 30.158 29.700 0.142 0.000 0.947 38 E HN 0.342 nan 8.360 nan 0.000 0.440 39 G N 2.425 111.398 108.800 0.290 0.000 2.645 39 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 39 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 39 G C -1.214 173.521 174.900 -0.275 0.000 1.322 39 G CA -0.450 44.806 45.100 0.260 0.000 0.898 39 G HN 0.172 nan 8.290 nan 0.000 0.573 40 Y N -1.276 118.979 120.300 -0.076 0.000 2.598 40 Y HA 0.401 4.951 4.550 0.000 0.000 0.340 40 Y C 0.875 176.777 175.900 0.003 0.000 1.038 40 Y CA -0.945 57.146 58.100 -0.014 0.000 1.100 40 Y CB 1.207 39.673 38.460 0.010 0.000 1.281 40 Y HN -0.063 nan 8.280 nan 0.000 0.488 41 A N 0.503 123.432 122.820 0.181 0.000 2.345 41 A HA 0.391 4.711 4.320 -0.000 0.000 0.225 41 A C -0.101 177.655 177.584 0.286 0.000 1.243 41 A CA 0.514 52.661 52.037 0.184 0.000 0.875 41 A CB -0.503 18.553 19.000 0.095 0.000 0.929 41 A HN 0.544 nan 8.150 nan 0.000 0.502 42 S N -1.909 113.924 115.700 0.221 0.000 2.543 42 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 42 S C 0.456 174.820 174.600 -0.393 0.000 1.148 42 S CA -0.338 57.841 58.200 -0.034 0.000 0.914 42 S CB 1.293 64.509 63.200 0.026 0.000 1.096 42 S HN 0.160 nan 8.310 nan 0.000 0.471 43 Q N 1.510 120.779 119.800 -0.885 0.000 2.156 43 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 43 Q C 1.294 177.156 176.000 -0.231 0.000 0.995 43 Q CA 2.314 57.671 55.803 -0.744 0.000 0.877 43 Q CB -0.455 27.984 28.738 -0.498 0.000 0.920 43 Q HN 0.968 nan 8.270 nan 0.000 0.416 44 H N -0.458 118.476 119.070 -0.227 0.000 2.294 44 H HA -0.058 4.498 4.556 -0.000 0.000 0.306 44 H C 1.951 177.223 175.328 -0.094 0.000 1.065 44 H CA 1.221 57.194 56.048 -0.126 0.000 1.343 44 H CB 0.336 30.045 29.762 -0.089 0.000 1.396 44 H HN 0.356 nan 8.280 nan 0.000 0.506 45 E N 0.012 120.199 120.200 -0.021 0.000 2.086 45 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 45 E C 2.506 178.965 176.600 -0.235 0.000 1.027 45 E CA 1.751 58.126 56.400 -0.041 0.000 0.830 45 E CB -0.301 29.485 29.700 0.143 0.000 0.751 45 E HN 0.398 nan 8.360 nan 0.000 0.456 46 c N 1.922 120.402 118.600 -0.201 0.000 2.413 46 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 46 c C 2.137 176.093 174.090 -0.223 0.000 1.228 46 c CA 0.488 56.617 56.329 -0.334 0.000 1.731 46 c CB -1.070 41.398 42.510 -0.071 0.000 2.042 46 c HN 0.099 nan 8.230 nan 0.000 0.468 47 Q N 0.941 120.709 119.800 -0.055 0.000 2.364 47 Q HA -0.056 4.283 4.340 -0.000 0.000 0.207 47 Q C 1.407 177.394 176.000 -0.021 0.000 0.970 47 Q CA 1.037 56.944 55.803 0.172 0.000 0.888 47 Q CB -0.495 28.258 28.738 0.025 0.000 0.951 47 Q HN 0.571 nan 8.270 nan 0.000 0.469 48 Q N -0.392 119.261 119.800 -0.245 0.000 2.424 48 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 48 Q C 0.943 176.837 176.000 -0.177 0.000 0.933 48 Q CA 0.757 56.410 55.803 -0.250 0.000 0.929 48 Q CB 0.505 29.075 28.738 -0.281 0.000 1.037 48 Q HN 0.549 nan 8.270 nan 0.000 0.511 49 A N -1.676 120.985 122.820 -0.265 0.000 2.600 49 A HA 0.145 4.465 4.320 -0.000 0.000 0.252 49 A C 1.119 178.544 177.584 -0.264 0.000 1.200 49 A CA -0.258 51.601 52.037 -0.297 0.000 0.981 49 A CB 0.230 18.903 19.000 -0.544 0.000 1.207 49 A HN 0.354 nan 8.150 nan 0.000 0.577 50 c N -0.894 117.562 118.600 -0.241 0.000 3.392 50 c HA 0.465 5.035 4.570 -0.000 0.000 0.301 50 c C 0.294 174.159 174.090 -0.375 0.000 1.354 50 c CA -0.951 55.186 56.329 -0.320 0.000 1.732 50 c CB -0.986 41.264 42.510 -0.434 0.000 2.269 50 c HN 0.181 nan 8.230 nan 0.000 0.673 51 F N 0.481 120.368 119.950 -0.104 0.000 2.594 51 F HA 0.186 4.712 4.527 -0.000 0.000 0.335 51 F C 1.562 177.321 175.800 -0.068 0.000 1.058 51 F CA -0.570 57.386 58.000 -0.074 0.000 0.981 51 F CB 0.770 39.725 39.000 -0.075 0.000 1.289 51 F HN -0.530 nan 8.300 nan 0.000 0.490 52 V N -0.752 119.267 119.914 0.176 0.000 2.719 52 V HA 0.190 4.310 4.120 -0.000 0.000 0.252 52 V C 1.345 177.466 176.094 0.044 0.000 1.065 52 V CA 0.693 63.037 62.300 0.074 0.000 1.086 52 V CB -1.135 30.720 31.823 0.053 0.000 0.700 52 V HN 1.347 nan 8.190 nan 0.000 0.467 53 G N 0.526 109.350 108.800 0.040 0.000 2.249 53 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.273 53 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.273 53 G C 0.509 175.400 174.900 -0.015 0.000 1.036 53 G CA 0.181 45.270 45.100 -0.017 0.000 0.824 53 G HN 1.557 nan 8.290 nan 0.000 0.504 54 G N 0.221 109.017 108.800 -0.007 0.000 3.064 54 G HA2 0.563 4.523 3.960 -0.000 0.000 0.286 54 G HA3 0.563 4.523 3.960 -0.000 0.000 0.286 54 G C 0.497 175.390 174.900 -0.011 0.000 0.834 54 G CA 0.234 45.331 45.100 -0.006 0.000 1.856 54 G HN 0.957 nan 8.290 nan 0.000 0.559 55 E N 0.918 121.110 120.200 -0.013 0.000 3.293 55 E HA 0.099 4.448 4.350 -0.000 0.000 0.174 55 E C -0.869 175.731 176.600 -0.001 0.000 0.958 55 E CA -0.576 55.815 56.400 -0.014 0.000 1.352 55 E CB 0.193 29.871 29.700 -0.037 0.000 1.066 55 E HN 0.483 nan 8.360 nan 0.000 0.448 56 D N -0.292 120.118 120.400 0.017 0.000 2.541 56 D HA 0.027 4.667 4.640 -0.000 0.000 0.276 56 D C 0.093 176.449 176.300 0.093 0.000 1.190 56 D CA -0.765 53.261 54.000 0.042 0.000 1.095 56 D CB -0.076 40.750 40.800 0.044 0.000 1.173 56 D HN 0.196 nan 8.370 nan 0.000 0.604 57 H N -0.629 118.436 119.070 -0.009 0.000 3.680 57 H HA 0.167 4.722 4.556 -0.000 0.000 0.204 57 H C -0.324 175.000 175.328 -0.008 0.000 1.738 57 H CA -0.637 55.407 56.048 -0.007 0.000 1.409 57 H CB -0.425 29.334 29.762 -0.005 0.000 1.730 57 H HN 0.134 nan 8.280 nan 0.000 0.684 58 S N 1.897 117.666 115.700 0.115 0.000 3.456 58 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 58 S C 0.697 175.311 174.600 0.022 0.000 1.416 58 S CA -0.306 57.908 58.200 0.023 0.000 1.197 58 S CB -0.283 62.926 63.200 0.016 0.000 1.201 58 S HN 0.577 nan 8.310 nan 0.000 0.479 59 S N 0.684 116.388 115.700 0.007 0.000 3.399 59 S HA 0.032 4.501 4.470 -0.000 0.000 0.267 59 S C 0.819 175.410 174.600 -0.015 0.000 1.088 59 S CA -0.362 57.853 58.200 0.025 0.000 1.306 59 S CB -0.183 62.997 63.200 -0.033 0.000 1.601 59 S HN 0.559 nan 8.310 nan 0.000 0.558 60 E N 1.577 121.771 120.200 -0.010 0.000 2.204 60 E HA -0.022 4.327 4.350 -0.000 0.000 0.194 60 E C 0.892 177.488 176.600 -0.007 0.000 0.989 60 E CA 0.367 56.752 56.400 -0.025 0.000 0.824 60 E CB -0.061 29.608 29.700 -0.053 0.000 0.756 60 E HN 0.770 nan 8.360 nan 0.000 0.477 61 M N 2.087 121.677 119.600 -0.016 0.000 3.156 61 M HA -0.124 4.356 4.480 -0.000 0.000 0.321 61 M C -0.109 176.211 176.300 0.034 0.000 1.774 61 M CA 0.462 55.741 55.300 -0.034 0.000 1.526 61 M CB -0.179 32.395 32.600 -0.044 0.000 1.845 61 M HN 0.079 nan 8.290 nan 0.000 0.476 62 H N 1.718 120.752 119.070 -0.060 0.000 2.771 62 H HA 0.008 4.564 4.556 -0.000 0.000 0.364 62 H C 1.178 176.513 175.328 0.012 0.000 1.133 62 H CA 0.676 56.719 56.048 -0.009 0.000 1.423 62 H CB 1.068 30.848 29.762 0.028 0.000 1.425 62 H HN 0.897 nan 8.280 nan 0.000 0.606 63 S N 2.096 117.599 115.700 -0.327 0.000 2.387 63 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 63 S C 2.336 176.878 174.600 -0.097 0.000 1.035 63 S CA 1.411 59.486 58.200 -0.209 0.000 1.014 63 S CB -0.487 62.545 63.200 -0.280 0.000 0.836 63 S HN 0.622 nan 8.310 nan 0.000 0.466 64 S N 1.048 116.705 115.700 -0.073 0.000 2.393 64 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 64 S C 2.142 176.826 174.600 0.139 0.000 1.061 64 S CA 1.800 60.080 58.200 0.133 0.000 1.129 64 S CB -1.333 62.182 63.200 0.525 0.000 1.011 64 S HN 0.810 nan 8.310 nan 0.000 0.436 65 c N 1.325 120.059 118.600 0.224 0.000 2.385 65 c HA -0.139 4.431 4.570 -0.000 0.000 0.275 65 c C 2.175 176.406 174.090 0.235 0.000 1.199 65 c CA 0.868 57.307 56.329 0.184 0.000 1.782 65 c CB -1.814 40.574 42.510 -0.202 0.000 2.068 65 c HN 0.607 nan 8.230 nan 0.000 0.471 66 L N 0.861 122.161 121.223 0.128 0.000 2.675 66 L HA 0.180 4.520 4.340 -0.000 0.000 0.239 66 L C 1.432 178.350 176.870 0.079 0.000 1.151 66 L CA -0.012 54.902 54.840 0.123 0.000 0.905 66 L CB -1.308 40.789 42.059 0.065 0.000 1.057 66 L HN 0.418 nan 8.230 nan 0.000 0.435 67 G N -0.883 107.956 108.800 0.065 0.000 2.562 67 G HA2 0.166 4.126 3.960 -0.000 0.000 0.275 67 G HA3 0.166 4.126 3.960 -0.000 0.000 0.275 67 G C -0.614 174.283 174.900 -0.004 0.000 1.196 67 G CA -0.531 44.576 45.100 0.011 0.000 0.908 67 G HN -0.029 nan 8.290 nan 0.000 0.524 68 D N 1.266 121.642 120.400 -0.039 0.000 2.455 68 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 68 D C -1.459 174.759 176.300 -0.136 0.000 1.138 68 D CA -0.515 53.442 54.000 -0.072 0.000 0.877 68 D CB 1.246 42.004 40.800 -0.069 0.000 1.187 68 D HN 0.084 nan 8.370 nan 0.000 0.451 69 P HA 0.149 nan 4.420 nan 0.000 0.272 69 P C -2.548 174.524 177.300 -0.380 0.000 1.230 69 P CA -1.089 61.733 63.100 -0.463 0.000 0.788 69 P CB -0.171 31.146 31.700 -0.639 0.000 0.949 70 P HA 0.021 nan 4.420 nan 0.000 0.268 70 P C -0.201 176.997 177.300 -0.171 0.000 1.208 70 P CA 0.422 63.397 63.100 -0.209 0.000 0.777 70 P CB 0.072 31.706 31.700 -0.111 0.000 0.875 71 T N -1.881 112.615 114.554 -0.097 0.000 2.895 71 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 71 T C 0.196 174.873 174.700 -0.039 0.000 1.014 71 T CA -0.813 61.246 62.100 -0.069 0.000 1.037 71 T CB 0.352 69.187 68.868 -0.056 0.000 1.006 71 T HN 0.200 nan 8.240 nan 0.000 0.468 72 S N 1.787 117.471 115.700 -0.027 0.000 2.465 72 S HA 0.258 4.728 4.470 -0.000 0.000 0.307 72 S C 0.659 175.252 174.600 -0.011 0.000 1.187 72 S CA -0.847 57.346 58.200 -0.011 0.000 1.141 72 S CB -1.331 61.866 63.200 -0.006 0.000 1.108 72 S HN 0.957 nan 8.310 nan 0.000 0.525 73 c N 3.272 121.868 118.600 -0.008 0.000 2.397 73 c HA 0.820 5.390 4.570 -0.000 0.000 0.343 73 c C 1.828 175.916 174.090 -0.003 0.000 1.188 73 c CA -0.359 55.966 56.329 -0.007 0.000 1.992 73 c CB 0.290 42.794 42.510 -0.009 0.000 2.358 73 c HN 0.896 nan 8.230 nan 0.000 0.518 74 A N 1.780 124.598 122.820 -0.003 0.000 1.870 74 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 74 A C 1.642 179.227 177.584 0.001 0.000 1.224 74 A CA 1.996 54.032 52.037 -0.001 0.000 0.650 74 A CB -0.663 18.336 19.000 -0.002 0.000 0.836 74 A HN 0.926 nan 8.150 nan 0.000 0.454 75 E N 0.788 120.989 120.200 0.001 0.000 2.364 75 E HA 0.306 4.656 4.350 -0.000 0.000 0.270 75 E C 0.240 176.843 176.600 0.004 0.000 1.398 75 E CA 0.064 56.465 56.400 0.003 0.000 1.721 75 E CB -0.491 29.211 29.700 0.002 0.000 1.525 75 E HN 0.465 nan 8.360 nan 0.000 0.446 76 G N 0.448 109.252 108.800 0.006 0.000 2.476 76 G HA2 0.328 4.288 3.960 -0.000 0.000 0.269 76 G HA3 0.328 4.288 3.960 -0.000 0.000 0.269 76 G C 0.395 175.303 174.900 0.014 0.000 1.195 76 G CA -0.065 45.041 45.100 0.009 0.000 0.843 76 G HN 0.228 nan 8.290 nan 0.000 0.545 77 T N -1.196 113.369 114.554 0.019 0.000 2.718 77 T HA 0.490 4.840 4.350 -0.000 0.000 0.267 77 T C -0.768 173.951 174.700 0.032 0.000 0.957 77 T CA -0.767 61.346 62.100 0.022 0.000 1.025 77 T CB 1.419 70.299 68.868 0.020 0.000 1.355 77 T HN 0.268 nan 8.240 nan 0.000 0.572 78 D N 1.179 121.599 120.400 0.033 0.000 2.343 78 D HA 0.474 5.114 4.640 -0.000 0.000 0.255 78 D C -0.529 175.802 176.300 0.053 0.000 1.187 78 D CA -0.013 54.011 54.000 0.041 0.000 0.875 78 D CB 0.267 41.085 40.800 0.031 0.000 1.136 78 D HN 0.369 nan 8.370 nan 0.000 0.469 79 I N 2.242 122.859 120.570 0.079 0.000 2.478 79 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 79 I C -0.017 176.187 176.117 0.145 0.000 1.042 79 I CA -0.639 60.722 61.300 0.102 0.000 1.067 79 I CB 1.570 39.629 38.000 0.098 0.000 1.233 79 I HN 0.185 nan 8.210 nan 0.000 0.431 80 T N 7.372 121.993 114.554 0.111 0.000 2.794 80 T HA 0.508 4.858 4.350 -0.000 0.000 0.296 80 T C -0.474 174.338 174.700 0.188 0.000 0.949 80 T CA -0.069 62.092 62.100 0.101 0.000 1.101 80 T CB 0.245 69.194 68.868 0.136 0.000 0.905 80 T HN 0.484 nan 8.240 nan 0.000 0.516 81 Y N 0.633 121.009 120.300 0.125 0.000 2.625 81 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 81 Y C -1.579 174.467 175.900 0.242 0.000 1.123 81 Y CA -2.430 55.726 58.100 0.094 0.000 1.046 81 Y CB 0.949 39.408 38.460 -0.001 0.000 1.299 81 Y HN 0.553 nan 8.280 nan 0.000 0.464 82 Y N 2.359 122.940 120.300 0.468 0.000 2.350 82 Y HA 0.400 4.950 4.550 -0.000 0.000 0.340 82 Y C -0.490 175.642 175.900 0.387 0.000 1.006 82 Y CA -0.922 57.405 58.100 0.379 0.000 1.166 82 Y CB 0.807 39.504 38.460 0.394 0.000 1.168 82 Y HN 0.798 nan 8.280 nan 0.000 0.502 83 D N 3.638 123.868 120.400 -0.282 0.000 2.422 83 D HA 0.116 4.756 4.640 -0.000 0.000 0.227 83 D C 0.557 176.506 176.300 -0.585 0.000 1.190 83 D CA 0.255 54.135 54.000 -0.201 0.000 0.905 83 D CB 0.835 41.586 40.800 -0.081 0.000 1.034 83 D HN 0.642 nan 8.370 nan 0.000 0.507 84 S N 2.738 118.227 115.700 -0.351 0.000 2.488 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.246 84 S C 1.231 175.773 174.600 -0.097 0.000 0.992 84 S CA 1.117 59.218 58.200 -0.165 0.000 0.963 84 S CB -0.072 63.157 63.200 0.048 0.000 0.754 84 S HN 0.703 nan 8.310 nan 0.000 0.519 85 D N 1.120 121.456 120.400 -0.107 0.000 2.468 85 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 85 D C 1.885 178.148 176.300 -0.062 0.000 0.994 85 D CA 1.054 55.022 54.000 -0.053 0.000 0.932 85 D CB -0.789 39.995 40.800 -0.027 0.000 1.078 85 D HN 0.496 nan 8.370 nan 0.000 0.473 86 S N 0.236 115.885 115.700 -0.085 0.000 2.607 86 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 86 S C 0.707 175.263 174.600 -0.074 0.000 0.969 86 S CA -0.068 58.093 58.200 -0.065 0.000 0.927 86 S CB -0.512 62.656 63.200 -0.052 0.000 0.772 86 S HN 0.068 nan 8.310 nan 0.000 0.533 87 K N 1.015 121.337 120.400 -0.131 0.000 3.077 87 K HA -0.115 4.205 4.320 -0.000 0.000 0.264 87 K C -0.391 176.222 176.600 0.020 0.000 1.008 87 K CA 1.166 57.433 56.287 -0.034 0.000 0.740 87 K CB -2.543 30.001 32.500 0.073 0.000 1.273 87 K HN 0.671 nan 8.250 nan 0.000 0.477 88 T N -1.352 113.132 114.554 -0.117 0.000 2.787 88 T HA 0.386 4.735 4.350 -0.000 0.000 0.297 88 T C -0.342 174.343 174.700 -0.025 0.000 1.221 88 T CA -0.555 61.546 62.100 0.001 0.000 1.006 88 T CB 1.914 70.770 68.868 -0.020 0.000 1.328 88 T HN 0.218 nan 8.240 nan 0.000 0.509 89 c N 2.389 121.009 118.600 0.034 0.000 2.365 89 c HA 0.821 5.391 4.570 -0.000 0.000 0.351 89 c C 0.173 174.161 174.090 -0.170 0.000 1.240 89 c CA -0.838 55.492 56.329 0.001 0.000 2.062 89 c CB 0.253 42.817 42.510 0.090 0.000 2.387 89 c HN 0.670 nan 8.230 nan 0.000 0.537 90 K N 1.223 121.361 120.400 -0.437 0.000 2.349 90 K HA 0.793 5.113 4.320 -0.000 0.000 0.243 90 K C -1.408 174.899 176.600 -0.488 0.000 1.058 90 K CA -0.623 55.364 56.287 -0.501 0.000 0.871 90 K CB 1.346 33.432 32.500 -0.690 0.000 1.337 90 K HN 0.382 nan 8.250 nan 0.000 0.469 91 V N 1.733 121.479 119.914 -0.281 0.000 2.482 91 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 91 V C -1.012 175.078 176.094 -0.006 0.000 1.026 91 V CA -0.988 61.245 62.300 -0.111 0.000 0.856 91 V CB 1.477 33.273 31.823 -0.044 0.000 1.001 91 V HN 0.500 nan 8.190 nan 0.000 0.424 92 L N 4.923 126.221 121.223 0.126 0.000 2.287 92 L HA 0.918 5.258 4.340 -0.000 0.000 0.287 92 L C 0.344 177.275 176.870 0.101 0.000 1.022 92 L CA -0.349 54.598 54.840 0.180 0.000 0.814 92 L CB 1.038 43.297 42.059 0.333 0.000 1.217 92 L HN 0.787 nan 8.230 nan 0.000 0.420 93 A N 4.720 127.579 122.820 0.065 0.000 2.293 93 A HA 0.724 5.044 4.320 -0.000 0.000 0.302 93 A C 0.799 178.406 177.584 0.037 0.000 1.119 93 A CA -0.109 51.954 52.037 0.043 0.000 0.823 93 A CB 0.429 19.447 19.000 0.030 0.000 1.097 93 A HN 2.206 nan 8.150 nan 0.000 0.491 94 A N 1.225 124.061 122.820 0.028 0.000 2.578 94 A HA 0.066 4.386 4.320 -0.000 0.000 0.298 94 A C 0.375 177.971 177.584 0.019 0.000 1.472 94 A CA 0.990 53.039 52.037 0.020 0.000 0.734 94 A CB -2.214 16.795 19.000 0.015 0.000 1.091 94 A HN 1.632 nan 8.150 nan 0.000 0.426 95 S N -1.618 114.095 115.700 0.023 0.000 2.588 95 S HA 0.784 5.254 4.470 -0.000 0.000 0.275 95 S C -0.305 174.301 174.600 0.009 0.000 1.130 95 S CA -0.164 58.045 58.200 0.016 0.000 0.855 95 S CB 2.042 65.260 63.200 0.030 0.000 1.116 95 S HN 1.089 nan 8.310 nan 0.000 0.472 96 c N 3.317 121.913 118.600 -0.006 0.000 2.626 96 c HA 0.608 5.178 4.570 -0.000 0.000 0.310 96 c C -2.512 171.563 174.090 -0.026 0.000 1.191 96 c CA -1.664 54.659 56.329 -0.010 0.000 1.517 96 c CB 1.489 43.993 42.510 -0.010 0.000 2.102 96 c HN 0.655 nan 8.230 nan 0.000 0.479 97 P HA 0.037 nan 4.420 nan 0.000 0.260 97 P C 0.142 177.413 177.300 -0.048 0.000 1.185 97 P CA 0.767 63.842 63.100 -0.043 0.000 0.763 97 P CB 0.698 32.377 31.700 -0.035 0.000 0.776 98 S N 1.587 117.248 115.700 -0.066 0.000 2.577 98 S HA 0.357 4.827 4.470 -0.000 0.000 0.219 98 S C 0.946 175.514 174.600 -0.053 0.000 0.962 98 S CA 0.423 58.587 58.200 -0.059 0.000 0.921 98 S CB 0.175 63.332 63.200 -0.073 0.000 0.789 98 S HN 0.837 nan 8.310 nan 0.000 0.497 99 G N 0.926 109.692 108.800 -0.057 0.000 2.593 99 G HA2 0.157 4.116 3.960 -0.000 0.000 0.103 99 G HA3 0.157 4.116 3.960 -0.000 0.000 0.103 99 G C -0.990 173.876 174.900 -0.058 0.000 1.103 99 G CA -0.368 44.702 45.100 -0.049 0.000 1.109 99 G HN 0.057 nan 8.290 nan 0.000 0.516 100 E N 0.690 120.853 120.200 -0.062 0.000 2.498 100 E HA 0.087 4.437 4.350 -0.000 0.000 0.203 100 E C 0.696 177.191 176.600 -0.174 0.000 1.013 100 E CA -0.291 56.066 56.400 -0.073 0.000 0.927 100 E CB 0.440 30.129 29.700 -0.018 0.000 1.012 100 E HN 0.297 nan 8.360 nan 0.000 0.482 101 N N 1.794 120.385 118.700 -0.182 0.000 3.210 101 N HA -0.018 4.722 4.740 -0.000 0.000 0.314 101 N C -1.203 174.059 175.510 -0.413 0.000 1.291 101 N CA 0.346 53.225 53.050 -0.286 0.000 1.202 101 N CB -0.307 38.123 38.487 -0.095 0.000 1.475 101 N HN -0.230 nan 8.380 nan 0.000 0.554 102 T N 1.813 116.020 114.554 -0.577 0.000 2.985 102 T HA 0.347 4.697 4.350 -0.000 0.000 0.315 102 T C -0.778 173.678 174.700 -0.406 0.000 1.001 102 T CA -0.465 61.411 62.100 -0.374 0.000 1.016 102 T CB 0.093 68.867 68.868 -0.156 0.000 0.993 102 T HN -0.016 nan 8.240 nan 0.000 0.454 103 F N 1.649 121.653 119.950 0.091 0.000 2.483 103 F HA 0.423 4.950 4.527 -0.000 0.000 0.329 103 F C 1.730 177.555 175.800 0.042 0.000 1.064 103 F CA -1.801 56.233 58.000 0.057 0.000 0.986 103 F CB 1.159 40.191 39.000 0.054 0.000 1.218 103 F HN 0.635 nan 8.300 nan 0.000 0.484 104 E N -0.343 119.997 120.200 0.233 0.000 2.427 104 E HA 0.135 4.484 4.350 -0.000 0.000 0.196 104 E C 0.177 176.838 176.600 0.102 0.000 1.028 104 E CA 0.513 56.989 56.400 0.126 0.000 0.864 104 E CB 0.420 30.172 29.700 0.086 0.000 0.813 104 E HN 0.355 nan 8.360 nan 0.000 0.514 105 S N -1.526 114.247 115.700 0.121 0.000 2.611 105 S HA 0.148 4.618 4.470 -0.000 0.000 0.268 105 S C -0.034 174.602 174.600 0.061 0.000 1.156 105 S CA -0.428 57.813 58.200 0.069 0.000 0.817 105 S CB 1.436 64.656 63.200 0.033 0.000 1.122 105 S HN 0.145 nan 8.310 nan 0.000 0.466 106 E N 0.949 121.166 120.200 0.028 0.000 2.031 106 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 106 E C 1.715 178.305 176.600 -0.016 0.000 0.994 106 E CA 2.380 58.787 56.400 0.011 0.000 0.800 106 E CB -0.495 29.204 29.700 -0.002 0.000 0.752 106 E HN 0.453 nan 8.360 nan 0.000 0.447 107 V N 1.747 121.646 119.914 -0.025 0.000 2.215 107 V HA -0.348 3.771 4.120 -0.000 0.000 0.246 107 V C 2.262 178.300 176.094 -0.094 0.000 1.047 107 V CA 2.389 64.660 62.300 -0.048 0.000 0.999 107 V CB -0.988 30.812 31.823 -0.038 0.000 0.635 107 V HN 0.357 nan 8.190 nan 0.000 0.450 108 E N -0.346 119.797 120.200 -0.094 0.000 2.149 108 E HA -0.399 3.950 4.350 -0.000 0.000 0.215 108 E C 2.275 178.670 176.600 -0.343 0.000 1.055 108 E CA 2.216 58.522 56.400 -0.155 0.000 0.870 108 E CB -1.239 28.415 29.700 -0.076 0.000 0.764 108 E HN 0.710 nan 8.360 nan 0.000 0.463 109 c N 1.228 119.605 118.600 -0.371 0.000 2.413 109 c HA -0.207 4.363 4.570 -0.000 0.000 0.278 109 c C 2.842 176.677 174.090 -0.424 0.000 1.224 109 c CA 1.739 57.652 56.329 -0.693 0.000 1.732 109 c CB -1.048 41.417 42.510 -0.075 0.000 2.050 109 c HN 0.454 nan 8.230 nan 0.000 0.463 110 Q N 0.024 119.720 119.800 -0.174 0.000 2.096 110 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 110 Q C 2.283 178.205 176.000 -0.129 0.000 0.993 110 Q CA 2.810 58.559 55.803 -0.091 0.000 0.862 110 Q CB -0.418 28.292 28.738 -0.046 0.000 0.915 110 Q HN 0.829 nan 8.270 nan 0.000 0.416 111 V N -1.898 117.921 119.914 -0.159 0.000 2.488 111 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 111 V C 2.048 178.026 176.094 -0.194 0.000 1.046 111 V CA 1.529 63.743 62.300 -0.143 0.000 1.053 111 V CB -0.831 30.922 31.823 -0.115 0.000 0.679 111 V HN 0.310 nan 8.190 nan 0.000 0.458 112 A N -0.526 122.106 122.820 -0.312 0.000 1.940 112 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 112 A C 2.075 179.495 177.584 -0.272 0.000 1.176 112 A CA 2.332 54.148 52.037 -0.368 0.000 0.631 112 A CB -1.122 17.456 19.000 -0.704 0.000 0.814 112 A HN 0.743 nan 8.150 nan 0.000 0.446 113 c N -1.845 116.575 118.600 -0.299 0.000 3.104 113 c HA 0.530 5.100 4.570 -0.000 0.000 0.284 113 c C 1.869 175.845 174.090 -0.190 0.000 1.326 113 c CA -0.236 55.911 56.329 -0.302 0.000 1.725 113 c CB -0.691 41.467 42.510 -0.588 0.000 2.156 113 c HN 1.073 nan 8.230 nan 0.000 0.638 114 G N 1.497 110.225 108.800 -0.120 0.000 2.196 114 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.268 114 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.268 114 G C 0.295 175.191 174.900 -0.007 0.000 0.975 114 G CA 0.456 45.523 45.100 -0.055 0.000 0.648 114 G HN 0.994 nan 8.290 nan 0.000 0.538 115 A N 0.602 123.436 122.820 0.023 0.000 2.498 115 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 115 A C -1.321 176.284 177.584 0.035 0.000 1.068 115 A CA -0.439 51.651 52.037 0.088 0.000 0.766 115 A CB 0.131 19.238 19.000 0.178 0.000 1.003 115 A HN 0.210 nan 8.150 nan 0.000 0.497 116 P HA 0.070 nan 4.420 nan 0.000 0.260 116 P C -0.105 177.199 177.300 0.006 0.000 1.185 116 P CA 0.310 63.419 63.100 0.014 0.000 0.763 116 P CB 0.230 31.940 31.700 0.016 0.000 0.776 117 I N 2.971 123.538 120.570 -0.005 0.000 2.575 117 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 117 I C 0.538 176.650 176.117 -0.008 0.000 1.085 117 I CA -0.136 61.157 61.300 -0.011 0.000 1.403 117 I CB 0.824 38.811 38.000 -0.022 0.000 1.409 117 I HN 0.342 nan 8.210 nan 0.000 0.557 118 E N 5.792 125.987 120.200 -0.009 0.000 2.538 118 E HA 0.892 5.242 4.350 -0.000 0.000 0.232 118 E C -0.480 176.115 176.600 -0.008 0.000 0.830 118 E CA -0.771 55.624 56.400 -0.007 0.000 0.916 118 E CB 0.203 29.899 29.700 -0.007 0.000 1.567 118 E HN 0.676 nan 8.360 nan 0.000 0.389 119 G N 0.000 108.796 108.800 -0.007 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925