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 2o39_1_C DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.160 174.090 0.116 0.000 1.270 1 c CA 0.000 56.197 56.329 -0.220 0.000 1.963 1 c CB 0.000 41.788 42.510 -1.204 0.000 2.134 2 E N 0.250 120.626 120.200 0.294 0.000 2.285 2 E HA 0.413 4.761 4.350 -0.003 0.000 0.254 2 E C -0.480 176.489 176.600 0.615 0.000 1.011 2 E CA -0.501 56.151 56.400 0.420 0.000 0.873 2 E CB 0.783 30.649 29.700 0.277 0.000 1.229 2 E HN 0.668 nan 8.360 nan 0.000 0.422 3 E N 1.807 122.289 120.200 0.469 0.000 3.131 3 E HA -0.104 4.244 4.350 -0.003 0.000 0.258 3 E C -2.168 174.569 176.600 0.230 0.000 0.901 3 E CA -0.392 56.235 56.400 0.378 0.000 0.964 3 E CB -0.142 29.687 29.700 0.216 0.000 0.903 3 E HN 0.226 nan 8.360 nan 0.000 0.537 4 P HA -0.054 nan 4.420 nan 0.000 0.269 4 P C -2.273 174.877 177.300 -0.250 0.000 1.205 4 P CA -0.627 62.084 63.100 -0.647 0.000 0.780 4 P CB -0.087 31.059 31.700 -0.924 0.000 0.858 5 P HA 0.078 nan 4.420 nan 0.000 0.272 5 P C -0.688 176.386 177.300 -0.377 0.000 1.240 5 P CA 0.066 62.976 63.100 -0.317 0.000 0.791 5 P CB 0.343 31.783 31.700 -0.433 0.000 0.978 6 T N -1.675 112.549 114.554 -0.551 0.000 2.912 6 T HA 0.748 5.096 4.350 -0.003 0.000 0.288 6 T C -0.533 173.715 174.700 -0.752 0.000 1.030 6 T CA -0.530 61.335 62.100 -0.393 0.000 1.020 6 T CB 0.814 69.588 68.868 -0.158 0.000 1.056 6 T HN 0.226 nan 8.240 nan 0.000 0.480 7 F N -0.435 119.412 119.950 -0.172 0.000 2.620 7 F HA 0.529 5.054 4.527 -0.003 0.000 0.320 7 F C 1.565 177.262 175.800 -0.172 0.000 1.069 7 F CA -1.238 56.639 58.000 -0.205 0.000 0.953 7 F CB 2.075 40.884 39.000 -0.319 0.000 1.322 7 F HN 0.772 nan 8.300 nan 0.000 0.479 8 E N 0.639 120.859 120.200 0.034 0.000 2.170 8 E HA 0.049 4.397 4.350 -0.003 0.000 0.191 8 E C 1.255 177.724 176.600 -0.219 0.000 0.981 8 E CA 1.059 57.428 56.400 -0.052 0.000 0.830 8 E CB 0.162 29.850 29.700 -0.020 0.000 0.775 8 E HN 0.679 nan 8.360 nan 0.000 0.470 9 A N 0.803 123.418 122.820 -0.342 0.000 2.470 9 A HA 0.339 4.657 4.320 -0.003 0.000 0.251 9 A C 0.507 177.732 177.584 -0.598 0.000 1.245 9 A CA -0.341 51.178 52.037 -0.864 0.000 0.932 9 A CB 0.218 18.828 19.000 -0.650 0.000 1.037 9 A HN 0.310 nan 8.150 nan 0.000 0.522 10 M N 1.096 120.510 119.600 -0.311 0.000 2.322 10 M HA 0.412 4.890 4.480 -0.003 0.000 0.285 10 M C -1.968 174.315 176.300 -0.029 0.000 1.119 10 M CA -0.318 54.858 55.300 -0.205 0.000 0.953 10 M CB 1.699 34.070 32.600 -0.381 0.000 1.701 10 M HN 0.345 nan 8.290 nan 0.000 0.479 11 E N 3.271 123.520 120.200 0.083 0.000 2.281 11 E HA 0.574 4.923 4.350 -0.003 0.000 0.262 11 E C -1.435 175.366 176.600 0.334 0.000 0.933 11 E CA -1.157 55.364 56.400 0.202 0.000 0.809 11 E CB 2.347 32.103 29.700 0.093 0.000 1.242 11 E HN 0.616 nan 8.360 nan 0.000 0.418 12 L N 1.824 123.204 121.223 0.262 0.000 2.367 12 L HA 0.261 4.599 4.340 -0.003 0.000 0.275 12 L C -0.558 176.277 176.870 -0.057 0.000 1.129 12 L CA 0.037 54.860 54.840 -0.029 0.000 0.839 12 L CB 0.393 42.380 42.059 -0.120 0.000 1.133 12 L HN 0.544 nan 8.230 nan 0.000 0.453 13 I N 6.414 126.909 120.570 -0.125 0.000 2.347 13 I HA 0.465 4.633 4.170 -0.003 0.000 0.294 13 I C 0.928 177.006 176.117 -0.064 0.000 1.090 13 I CA 0.326 61.583 61.300 -0.070 0.000 1.314 13 I CB -0.505 37.451 38.000 -0.073 0.000 1.423 13 I HN 0.854 nan 8.210 nan 0.000 0.503 14 G N 5.618 114.400 108.800 -0.029 0.000 2.661 14 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.685 14 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.685 14 G C -0.786 174.113 174.900 -0.002 0.000 1.298 14 G CA -1.041 44.051 45.100 -0.012 0.000 0.855 14 G HN 0.410 nan 8.290 nan 0.000 0.560 15 K N 1.495 121.903 120.400 0.014 0.000 2.298 15 K HA 0.416 4.735 4.320 -0.003 0.000 0.280 15 K C -1.247 175.384 176.600 0.051 0.000 1.032 15 K CA -1.092 55.209 56.287 0.025 0.000 0.958 15 K CB 1.018 33.530 32.500 0.020 0.000 0.978 15 K HN 0.569 nan 8.250 nan 0.000 0.472 16 P HA 0.226 nan 4.420 nan 0.000 0.273 16 P C -0.882 176.489 177.300 0.120 0.000 1.250 16 P CA -0.342 62.837 63.100 0.132 0.000 0.793 16 P CB 0.911 32.674 31.700 0.105 0.000 1.011 17 K N 0.200 120.702 120.400 0.171 0.000 2.435 17 K HA 0.341 4.659 4.320 -0.003 0.000 0.251 17 K C -1.812 174.822 176.600 0.057 0.000 0.954 17 K CA -1.631 54.632 56.287 -0.040 0.000 0.820 17 K CB 2.386 34.626 32.500 -0.434 0.000 1.292 17 K HN 0.188 nan 8.250 nan 0.000 0.436 18 P HA -0.162 nan 4.420 nan 0.000 0.215 18 P C -0.232 177.196 177.300 0.213 0.000 1.157 18 P CA 1.354 64.525 63.100 0.119 0.000 0.859 18 P CB 0.279 32.022 31.700 0.071 0.000 0.786 19 Y N -0.692 119.570 120.300 -0.064 0.000 2.509 19 Y HA 0.557 5.105 4.550 -0.003 0.000 0.341 19 Y C -0.930 174.872 175.900 -0.163 0.000 1.038 19 Y CA -1.890 56.192 58.100 -0.031 0.000 1.089 19 Y CB 1.282 39.709 38.460 -0.054 0.000 1.241 19 Y HN -0.208 nan 8.280 nan 0.000 0.468 20 Y N 2.015 121.968 120.300 -0.578 0.000 2.470 20 Y HA 0.371 4.920 4.550 -0.000 0.000 0.341 20 Y C -0.393 175.068 175.900 -0.731 0.000 1.021 20 Y CA -1.060 56.770 58.100 -0.448 0.000 1.025 20 Y CB 1.900 40.266 38.460 -0.157 0.000 1.266 20 Y HN 0.526 nan 8.280 nan 0.000 0.448 21 E N 1.434 121.469 120.200 -0.274 0.000 2.314 21 E HA 0.436 4.784 4.350 -0.003 0.000 0.262 21 E C -0.822 175.693 176.600 -0.141 0.000 1.093 21 E CA -0.547 55.734 56.400 -0.199 0.000 0.908 21 E CB 0.704 30.353 29.700 -0.085 0.000 1.091 21 E HN 0.372 nan 8.360 nan 0.000 0.425 22 I N 1.312 121.800 120.570 -0.137 0.000 2.872 22 I HA 0.109 4.277 4.170 -0.003 0.000 0.291 22 I C 1.663 177.722 176.117 -0.096 0.000 1.216 22 I CA 1.545 62.738 61.300 -0.178 0.000 1.424 22 I CB 0.101 37.993 38.000 -0.180 0.000 1.351 22 I HN 0.705 nan 8.210 nan 0.000 0.592 23 G N 2.784 111.532 108.800 -0.087 0.000 2.184 23 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.264 23 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.264 23 G C 0.302 175.210 174.900 0.012 0.000 0.975 23 G CA -0.086 44.997 45.100 -0.028 0.000 0.642 23 G HN 0.638 nan 8.290 nan 0.000 0.536 24 E N -0.006 120.205 120.200 0.018 0.000 2.343 24 E HA 0.470 4.819 4.350 -0.003 0.000 0.269 24 E C 0.507 177.199 176.600 0.153 0.000 1.047 24 E CA -0.556 55.903 56.400 0.099 0.000 0.874 24 E CB 0.990 30.797 29.700 0.178 0.000 1.033 24 E HN 0.429 nan 8.360 nan 0.000 0.409 25 R N 1.632 122.222 120.500 0.151 0.000 2.711 25 R HA 0.552 4.891 4.340 -0.003 0.000 0.284 25 R C -1.616 174.736 176.300 0.086 0.000 0.968 25 R CA -0.624 55.568 56.100 0.153 0.000 0.924 25 R CB 1.692 32.063 30.300 0.118 0.000 1.162 25 R HN 0.329 nan 8.270 nan 0.000 0.465 26 V N 2.964 122.875 119.914 -0.005 0.000 2.709 26 V HA 0.441 4.559 4.120 -0.003 0.000 0.308 26 V C -1.614 174.339 176.094 -0.236 0.000 1.062 26 V CA -0.587 61.579 62.300 -0.223 0.000 0.901 26 V CB 2.293 33.763 31.823 -0.588 0.000 1.003 26 V HN 0.943 nan 8.190 nan 0.000 0.425 27 D N 3.915 124.148 120.400 -0.277 0.000 2.342 27 D HA 0.622 5.260 4.640 -0.003 0.000 0.243 27 D C -1.394 174.703 176.300 -0.338 0.000 1.019 27 D CA 0.068 53.950 54.000 -0.197 0.000 0.864 27 D CB 1.787 42.530 40.800 -0.094 0.000 1.315 27 D HN 0.490 nan 8.370 nan 0.000 0.468 28 Y N 0.243 120.505 120.300 -0.064 0.000 2.650 28 Y HA 0.544 5.093 4.550 -0.002 0.000 0.331 28 Y C 0.122 175.976 175.900 -0.077 0.000 1.082 28 Y CA -0.963 57.091 58.100 -0.076 0.000 1.171 28 Y CB 1.620 40.008 38.460 -0.121 0.000 1.326 28 Y HN 0.176 nan 8.280 nan 0.000 0.513 29 K N -0.372 120.105 120.400 0.127 0.000 2.525 29 K HA 0.586 4.905 4.320 -0.003 0.000 0.254 29 K C -1.673 174.956 176.600 0.049 0.000 0.934 29 K CA -0.677 55.642 56.287 0.052 0.000 0.802 29 K CB 1.187 33.707 32.500 0.034 0.000 1.295 29 K HN 0.639 nan 8.250 nan 0.000 0.433 30 c N 3.352 121.985 118.600 0.055 0.000 2.563 30 c HA 0.018 4.586 4.570 -0.003 0.000 0.411 30 c C 0.739 174.872 174.090 0.072 0.000 1.386 30 c CA -0.140 56.224 56.329 0.058 0.000 1.703 30 c CB -0.865 41.753 42.510 0.180 0.000 2.596 30 c HN 0.780 nan 8.230 nan 0.000 0.605 31 K N 1.788 122.182 120.400 -0.011 0.000 2.143 31 K HA 0.113 4.431 4.320 -0.003 0.000 0.239 31 K C 0.355 177.084 176.600 0.215 0.000 1.048 31 K CA -0.369 55.950 56.287 0.052 0.000 0.867 31 K CB 0.341 32.802 32.500 -0.065 0.000 1.088 31 K HN 0.605 nan 8.250 nan 0.000 0.510 32 K N 0.415 120.921 120.400 0.178 0.000 2.416 32 K HA 0.000 4.318 4.320 -0.003 0.000 0.283 32 K C 0.447 177.182 176.600 0.225 0.000 1.037 32 K CA 0.876 57.257 56.287 0.156 0.000 0.995 32 K CB 0.014 32.558 32.500 0.073 0.000 0.938 32 K HN 0.791 nan 8.250 nan 0.000 0.475 33 G N 2.938 111.841 108.800 0.172 0.000 2.195 33 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.224 33 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.224 33 G C -0.730 174.258 174.900 0.147 0.000 0.990 33 G CA -0.037 45.084 45.100 0.036 0.000 0.639 33 G HN 0.575 nan 8.290 nan 0.000 0.514 34 Y N -0.137 120.315 120.300 0.254 0.000 2.650 34 Y HA 0.811 5.360 4.550 -0.002 0.000 0.331 34 Y C 0.313 176.432 175.900 0.364 0.000 1.082 34 Y CA -1.276 56.990 58.100 0.277 0.000 1.171 34 Y CB 1.250 39.791 38.460 0.134 0.000 1.326 34 Y HN 0.406 nan 8.280 nan 0.000 0.513 35 F N -1.531 118.620 119.950 0.335 0.000 2.662 35 F HA 0.578 5.103 4.527 -0.003 0.000 0.312 35 F C -1.848 174.125 175.800 0.289 0.000 1.113 35 F CA -1.937 56.211 58.000 0.247 0.000 0.951 35 F CB 0.838 39.928 39.000 0.150 0.000 1.344 35 F HN 0.365 nan 8.300 nan 0.000 0.462 36 Y N 1.827 122.290 120.300 0.272 0.000 2.310 36 Y HA 0.770 5.318 4.550 -0.002 0.000 0.326 36 Y C -1.241 174.737 175.900 0.131 0.000 1.151 36 Y CA -1.407 56.779 58.100 0.144 0.000 1.195 36 Y CB 1.212 39.741 38.460 0.116 0.000 1.210 36 Y HN 0.612 nan 8.280 nan 0.000 0.483 37 I N 8.115 128.174 120.570 -0.851 0.000 2.512 37 I HA 0.346 4.514 4.170 -0.003 0.000 0.287 37 I C -2.251 173.282 176.117 -0.973 0.000 1.069 37 I CA -2.145 58.723 61.300 -0.720 0.000 1.056 37 I CB 2.130 39.737 38.000 -0.655 0.000 1.229 37 I HN 0.540 nan 8.210 nan 0.000 0.429 38 P HA 0.137 nan 4.420 nan 0.000 0.270 38 P C -2.362 174.831 177.300 -0.179 0.000 1.227 38 P CA -0.643 62.265 63.100 -0.321 0.000 0.788 38 P CB 0.260 31.922 31.700 -0.063 0.000 0.926 39 P HA 0.187 nan 4.420 nan 0.000 0.282 39 P C 0.198 177.577 177.300 0.131 0.000 1.327 39 P CA -0.193 62.947 63.100 0.065 0.000 0.949 39 P CB 0.431 32.160 31.700 0.048 0.000 1.445 40 L N 1.417 122.697 121.223 0.096 0.000 2.529 40 L HA 0.182 4.520 4.340 -0.003 0.000 0.287 40 L C 1.153 178.141 176.870 0.197 0.000 1.241 40 L CA 0.084 54.988 54.840 0.107 0.000 0.857 40 L CB -0.462 41.632 42.059 0.058 0.000 1.113 40 L HN 0.047 nan 8.230 nan 0.000 0.504 41 A N 1.895 124.772 122.820 0.096 0.000 2.287 41 A HA 0.561 4.879 4.320 -0.003 0.000 0.273 41 A C 0.635 178.239 177.584 0.034 0.000 1.091 41 A CA 0.319 52.409 52.037 0.087 0.000 0.817 41 A CB 0.248 19.210 19.000 -0.062 0.000 1.069 41 A HN 0.873 nan 8.150 nan 0.000 0.492 42 T N -1.843 112.761 114.554 0.084 0.000 3.275 42 T HA 0.317 4.666 4.350 -0.003 0.000 0.298 42 T C 0.056 174.881 174.700 0.208 0.000 0.988 42 T CA 0.234 62.356 62.100 0.036 0.000 0.936 42 T CB -0.663 68.198 68.868 -0.011 0.000 1.159 42 T HN 0.983 nan 8.240 nan 0.000 0.519 43 H N -0.788 118.317 119.070 0.058 0.000 2.949 43 H HA 0.813 5.367 4.556 -0.003 0.000 0.356 43 H C -1.714 173.661 175.328 0.078 0.000 1.212 43 H CA -0.719 55.368 56.048 0.065 0.000 1.136 43 H CB 1.854 31.614 29.762 -0.003 0.000 1.869 43 H HN 0.115 nan 8.280 nan 0.000 0.556 44 T N 0.654 115.216 114.554 0.013 0.000 2.885 44 T HA 0.514 4.862 4.350 -0.003 0.000 0.322 44 T C -1.344 173.490 174.700 0.223 0.000 1.387 44 T CA -0.689 61.426 62.100 0.025 0.000 1.041 44 T CB 1.053 69.983 68.868 0.103 0.000 1.287 44 T HN 0.557 nan 8.240 nan 0.000 0.491 45 I N 2.199 122.906 120.570 0.228 0.000 2.493 45 I HA 0.466 4.634 4.170 -0.003 0.000 0.298 45 I C 0.536 176.754 176.117 0.167 0.000 0.998 45 I CA -1.064 60.371 61.300 0.224 0.000 1.137 45 I CB 1.659 39.731 38.000 0.119 0.000 1.310 45 I HN 0.670 nan 8.210 nan 0.000 0.445 46 c N 6.111 124.685 118.600 -0.042 0.000 2.416 46 c HA 0.191 4.759 4.570 -0.003 0.000 0.355 46 c C 0.618 174.546 174.090 -0.270 0.000 1.211 46 c CA -0.602 55.459 56.329 -0.447 0.000 1.699 46 c CB -1.806 40.227 42.510 -0.796 0.000 2.310 46 c HN 0.914 nan 8.230 nan 0.000 0.539 47 D N 4.892 125.165 120.400 -0.212 0.000 2.325 47 D HA 0.112 4.751 4.640 -0.003 0.000 0.262 47 D C 1.315 177.470 176.300 -0.242 0.000 1.263 47 D CA -0.282 53.618 54.000 -0.166 0.000 1.020 47 D CB 0.544 41.284 40.800 -0.099 0.000 1.117 47 D HN 0.387 nan 8.370 nan 0.000 0.545 48 R N -0.440 119.951 120.500 -0.181 0.000 2.094 48 R HA -0.069 4.270 4.340 -0.003 0.000 0.239 48 R C 0.017 176.145 176.300 -0.286 0.000 1.137 48 R CA 1.132 57.113 56.100 -0.198 0.000 0.943 48 R CB -1.706 28.529 30.300 -0.109 0.000 0.850 48 R HN 0.578 nan 8.270 nan 0.000 0.433 49 N N 1.320 119.902 118.700 -0.197 0.000 2.434 49 N HA 0.072 4.811 4.740 -0.003 0.000 0.272 49 N C -0.569 174.847 175.510 -0.157 0.000 1.040 49 N CA -0.171 52.792 53.050 -0.145 0.000 0.956 49 N CB 0.472 38.934 38.487 -0.042 0.000 1.108 49 N HN 0.127 nan 8.380 nan 0.000 0.481 50 H N -0.144 118.875 119.070 -0.085 0.000 4.288 50 H HA 0.115 4.669 4.556 -0.002 0.000 0.184 50 H C 0.090 175.290 175.328 -0.215 0.000 1.451 50 H CA 0.127 56.077 56.048 -0.163 0.000 1.364 50 H CB -0.794 28.926 29.762 -0.069 0.000 1.615 50 H HN 0.463 nan 8.280 nan 0.000 0.800 51 T N -2.040 112.418 114.554 -0.160 0.000 2.949 51 T HA 0.210 4.558 4.350 -0.003 0.000 0.300 51 T C -0.223 174.418 174.700 -0.098 0.000 0.988 51 T CA -1.156 60.877 62.100 -0.112 0.000 0.993 51 T CB 0.402 69.276 68.868 0.009 0.000 0.984 51 T HN 0.282 nan 8.240 nan 0.000 0.442 52 W N 2.627 123.935 121.300 0.012 0.000 2.345 52 W HA 0.310 4.967 4.660 -0.004 0.000 0.346 52 W C 0.943 177.462 176.519 -0.000 0.000 1.243 52 W CA -0.892 56.451 57.345 -0.004 0.000 1.327 52 W CB 0.180 29.643 29.460 0.005 0.000 1.187 52 W HN 0.546 nan 8.180 nan 0.000 0.588 53 L N 2.734 124.095 121.223 0.231 0.000 2.468 53 L HA 0.175 4.513 4.340 -0.003 0.000 0.253 53 L C -1.633 175.311 176.870 0.122 0.000 1.237 53 L CA -1.870 53.041 54.840 0.120 0.000 0.823 53 L CB -0.659 41.440 42.059 0.067 0.000 1.124 53 L HN 0.087 nan 8.230 nan 0.000 0.504 54 P HA 0.163 nan 4.420 nan 0.000 0.271 54 P C -1.055 176.267 177.300 0.037 0.000 1.216 54 P CA 0.080 63.216 63.100 0.060 0.000 0.776 54 P CB 1.063 32.782 31.700 0.033 0.000 0.881 55 V N 1.807 121.751 119.914 0.051 0.000 3.000 55 V HA 0.624 4.742 4.120 -0.003 0.000 0.300 55 V C -0.857 175.197 176.094 -0.066 0.000 1.251 55 V CA -0.200 62.084 62.300 -0.026 0.000 0.972 55 V CB 2.183 34.002 31.823 -0.005 0.000 1.065 55 V HN 0.759 nan 8.190 nan 0.000 0.431 56 S N 3.175 118.721 115.700 -0.256 0.000 2.745 56 S HA 0.679 5.147 4.470 -0.003 0.000 0.306 56 S C -0.544 173.662 174.600 -0.656 0.000 1.137 56 S CA 0.003 58.006 58.200 -0.329 0.000 0.900 56 S CB 2.140 65.253 63.200 -0.144 0.000 1.176 56 S HN 0.929 nan 8.310 nan 0.000 0.520 57 D N -1.092 118.994 120.400 -0.522 0.000 2.623 57 D HA 0.174 4.812 4.640 -0.003 0.000 0.252 57 D C -0.517 175.619 176.300 -0.273 0.000 1.294 57 D CA -0.220 53.488 54.000 -0.487 0.000 0.824 57 D CB -0.137 40.385 40.800 -0.463 0.000 1.070 57 D HN 0.420 nan 8.370 nan 0.000 0.487 58 D N 1.128 121.396 120.400 -0.219 0.000 2.347 58 D HA 0.029 4.668 4.640 -0.003 0.000 0.213 58 D C 1.851 178.055 176.300 -0.160 0.000 0.985 58 D CA 0.307 54.172 54.000 -0.225 0.000 0.879 58 D CB 0.411 41.117 40.800 -0.156 0.000 0.919 58 D HN 0.361 nan 8.370 nan 0.000 0.526 59 A N -0.132 122.671 122.820 -0.028 0.000 2.206 59 A HA 0.009 4.327 4.320 -0.003 0.000 0.211 59 A C 1.008 178.707 177.584 0.192 0.000 1.158 59 A CA 0.073 52.184 52.037 0.123 0.000 0.761 59 A CB -0.035 19.096 19.000 0.219 0.000 0.801 59 A HN 0.216 nan 8.150 nan 0.000 0.473 60 c N 1.020 119.649 118.600 0.049 0.000 2.225 60 c HA 0.615 5.184 4.570 -0.003 0.000 0.323 60 c C -0.725 173.350 174.090 -0.026 0.000 1.164 60 c CA -1.067 55.303 56.329 0.067 0.000 1.565 60 c CB -1.750 40.765 42.510 0.007 0.000 2.124 60 c HN 0.465 nan 8.230 nan 0.000 0.461 61 Y N 1.359 121.386 120.300 -0.455 0.000 2.376 61 Y HA 0.494 5.042 4.550 -0.003 0.000 0.325 61 Y C 1.129 176.722 175.900 -0.511 0.000 1.199 61 Y CA -0.872 56.913 58.100 -0.525 0.000 1.206 61 Y CB 0.642 38.653 38.460 -0.747 0.000 1.229 61 Y HN 0.485 nan 8.280 nan 0.000 0.480 62 R N 1.212 121.593 120.500 -0.198 0.000 2.594 62 R HA 0.104 4.443 4.340 -0.003 0.000 0.272 62 R C -0.112 176.348 176.300 0.267 0.000 1.074 62 R CA -0.702 55.237 56.100 -0.268 0.000 1.105 62 R CB 0.487 30.331 30.300 -0.759 0.000 1.008 62 R HN 0.569 nan 8.270 nan 0.000 0.472 63 E N 1.669 122.136 120.200 0.445 0.000 2.398 63 E HA 0.005 4.354 4.350 -0.003 0.000 0.263 63 E C -0.105 176.660 176.600 0.276 0.000 1.046 63 E CA 0.346 56.986 56.400 0.401 0.000 0.908 63 E CB 1.069 30.895 29.700 0.210 0.000 0.963 63 E HN 0.572 nan 8.360 nan 0.000 0.431 64 T N -1.202 113.424 114.554 0.120 0.000 2.918 64 T HA 0.430 4.778 4.350 -0.003 0.000 0.286 64 T C 0.365 175.017 174.700 -0.080 0.000 1.026 64 T CA -0.885 61.239 62.100 0.039 0.000 1.031 64 T CB 0.882 69.765 68.868 0.025 0.000 1.046 64 T HN 0.367 nan 8.240 nan 0.000 0.479 65 c N 3.966 122.473 118.600 -0.155 0.000 2.604 65 c HA 0.492 5.060 4.570 -0.003 0.000 0.396 65 c C -1.472 172.625 174.090 0.011 0.000 1.282 65 c CA -0.977 55.157 56.329 -0.325 0.000 2.292 65 c CB -0.035 41.691 42.510 -1.307 0.000 2.633 65 c HN 0.767 nan 8.230 nan 0.000 0.620 66 P HA -0.019 nan 4.420 nan 0.000 0.270 66 P C -1.086 176.437 177.300 0.372 0.000 1.227 66 P CA 0.219 63.395 63.100 0.127 0.000 0.788 66 P CB 0.280 32.105 31.700 0.208 0.000 0.926 67 Y N 0.136 120.542 120.300 0.178 0.000 2.379 67 Y HA 0.250 4.798 4.550 -0.003 0.000 0.337 67 Y C 1.112 177.174 175.900 0.269 0.000 1.238 67 Y CA 0.375 58.550 58.100 0.124 0.000 1.405 67 Y CB 0.106 38.517 38.460 -0.082 0.000 1.310 67 Y HN 0.109 nan 8.280 nan 0.000 0.569 68 I N 3.529 124.390 120.570 0.486 0.000 2.540 68 I HA 0.308 4.476 4.170 -0.003 0.000 0.280 68 I C -0.475 175.740 176.117 0.163 0.000 1.083 68 I CA -0.703 60.732 61.300 0.225 0.000 1.080 68 I CB 1.171 39.197 38.000 0.043 0.000 1.205 68 I HN 0.496 nan 8.210 nan 0.000 0.459 69 R N 3.145 123.711 120.500 0.111 0.000 2.707 69 R HA 0.204 4.543 4.340 -0.003 0.000 0.270 69 R C -0.473 175.863 176.300 0.060 0.000 1.083 69 R CA -0.753 55.383 56.100 0.060 0.000 1.182 69 R CB 0.579 30.895 30.300 0.027 0.000 1.084 69 R HN 0.411 nan 8.270 nan 0.000 0.528 70 D N 3.613 124.029 120.400 0.028 0.000 2.531 70 D HA 0.001 4.639 4.640 -0.003 0.000 0.239 70 D C -1.944 174.374 176.300 0.029 0.000 1.144 70 D CA -0.532 53.486 54.000 0.029 0.000 0.869 70 D CB 0.317 41.111 40.800 -0.010 0.000 1.160 70 D HN 0.227 nan 8.370 nan 0.000 0.484 71 P HA 0.013 nan 4.420 nan 0.000 0.265 71 P C 0.342 177.604 177.300 -0.063 0.000 1.222 71 P CA -0.610 62.484 63.100 -0.009 0.000 0.767 71 P CB 0.394 32.082 31.700 -0.021 0.000 0.801 72 L N 5.110 126.289 121.223 -0.073 0.000 2.954 72 L HA -0.236 4.103 4.340 -0.003 0.000 0.316 72 L C 1.006 177.755 176.870 -0.203 0.000 1.192 72 L CA 1.385 56.160 54.840 -0.108 0.000 0.863 72 L CB -0.707 41.301 42.059 -0.085 0.000 1.198 72 L HN 0.528 nan 8.230 nan 0.000 0.519 73 N N 2.182 120.724 118.700 -0.264 0.000 2.776 73 N HA -0.163 4.575 4.740 -0.003 0.000 0.250 73 N C 0.006 175.281 175.510 -0.391 0.000 1.112 73 N CA 1.066 53.817 53.050 -0.499 0.000 0.733 73 N CB -1.290 36.549 38.487 -1.080 0.000 1.097 73 N HN 0.917 nan 8.380 nan 0.000 0.558 74 G N -0.760 107.925 108.800 -0.191 0.000 2.749 74 G HA2 0.635 4.593 3.960 -0.003 0.000 0.300 74 G HA3 0.635 4.593 3.960 -0.003 0.000 0.300 74 G C -1.720 173.157 174.900 -0.039 0.000 1.352 74 G CA -0.422 44.621 45.100 -0.094 0.000 0.789 74 G HN 0.136 nan 8.290 nan 0.000 0.509 75 Q N -0.868 118.935 119.800 0.006 0.000 2.315 75 Q HA 0.638 4.977 4.340 -0.003 0.000 0.273 75 Q C -1.190 174.792 176.000 -0.031 0.000 1.053 75 Q CA -0.880 54.915 55.803 -0.012 0.000 0.817 75 Q CB 2.177 30.895 28.738 -0.033 0.000 1.326 75 Q HN 0.974 nan 8.270 nan 0.000 0.423 76 A N 2.686 125.440 122.820 -0.111 0.000 2.288 76 A HA 0.701 5.020 4.320 -0.003 0.000 0.320 76 A C -0.844 176.525 177.584 -0.357 0.000 1.217 76 A CA -0.509 51.267 52.037 -0.435 0.000 0.840 76 A CB 0.958 19.734 19.000 -0.373 0.000 1.179 76 A HN 0.677 nan 8.150 nan 0.000 0.504 77 V N 0.304 119.957 119.914 -0.434 0.000 2.531 77 V HA 0.628 4.747 4.120 -0.003 0.000 0.301 77 V C -3.092 172.799 176.094 -0.338 0.000 1.034 77 V CA -2.580 59.551 62.300 -0.283 0.000 0.865 77 V CB 1.720 33.439 31.823 -0.173 0.000 0.995 77 V HN 0.566 nan 8.190 nan 0.000 0.424 78 P HA 0.267 nan 4.420 nan 0.000 0.264 78 P C 1.154 178.283 177.300 -0.285 0.000 1.537 78 P CA 0.582 63.492 63.100 -0.317 0.000 1.189 78 P CB 0.857 32.387 31.700 -0.283 0.000 1.687 79 A N 4.198 126.783 122.820 -0.391 0.000 1.923 79 A HA -0.288 4.030 4.320 -0.003 0.000 0.222 79 A C 1.717 179.153 177.584 -0.247 0.000 1.258 79 A CA 1.937 53.718 52.037 -0.426 0.000 0.670 79 A CB -0.893 17.572 19.000 -0.891 0.000 0.834 79 A HN 0.424 nan 8.150 nan 0.000 0.470 80 N N -0.628 117.935 118.700 -0.228 0.000 2.295 80 N HA 0.229 4.968 4.740 -0.003 0.000 0.221 80 N C 0.959 176.285 175.510 -0.306 0.000 1.129 80 N CA 0.861 53.771 53.050 -0.233 0.000 0.836 80 N CB 0.196 38.563 38.487 -0.201 0.000 1.040 80 N HN 0.728 nan 8.380 nan 0.000 0.494 81 G N 1.029 109.695 108.800 -0.223 0.000 2.258 81 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.274 81 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.274 81 G C 0.178 174.977 174.900 -0.168 0.000 1.021 81 G CA 1.369 46.369 45.100 -0.167 0.000 0.798 81 G HN 0.500 nan 8.290 nan 0.000 0.507 82 T N -2.884 111.532 114.554 -0.230 0.000 2.885 82 T HA 0.541 4.889 4.350 -0.003 0.000 0.322 82 T C 0.367 175.014 174.700 -0.087 0.000 1.387 82 T CA -0.366 61.644 62.100 -0.151 0.000 1.041 82 T CB 1.083 69.725 68.868 -0.375 0.000 1.287 82 T HN 0.158 nan 8.240 nan 0.000 0.491 83 Y N 1.061 121.375 120.300 0.023 0.000 2.478 83 Y HA 0.375 4.923 4.550 -0.003 0.000 0.261 83 Y C 1.417 177.303 175.900 -0.025 0.000 1.127 83 Y CA -0.148 57.994 58.100 0.070 0.000 1.288 83 Y CB 0.321 38.835 38.460 0.090 0.000 1.084 83 Y HN 0.618 nan 8.280 nan 0.000 0.530 84 E N 1.007 121.284 120.200 0.127 0.000 2.459 84 E HA -0.039 4.309 4.350 -0.003 0.000 0.264 84 E C -0.149 176.485 176.600 0.057 0.000 1.055 84 E CA -0.183 56.251 56.400 0.056 0.000 0.957 84 E CB 0.273 29.973 29.700 -0.000 0.000 0.952 84 E HN 0.186 nan 8.360 nan 0.000 0.448 85 F N -0.139 119.798 119.950 -0.023 0.000 2.535 85 F HA 0.361 4.887 4.527 -0.003 0.000 0.332 85 F C 1.384 177.079 175.800 -0.175 0.000 1.208 85 F CA -0.144 57.788 58.000 -0.113 0.000 1.330 85 F CB 0.073 38.980 39.000 -0.154 0.000 1.167 85 F HN 0.540 nan 8.300 nan 0.000 0.597 86 G N 0.001 108.807 108.800 0.010 0.000 2.141 86 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.242 86 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.242 86 G C -0.621 173.898 174.900 -0.635 0.000 0.982 86 G CA 0.265 45.177 45.100 -0.313 0.000 0.662 86 G HN 0.900 nan 8.290 nan 0.000 0.527 87 Y N -0.536 119.784 120.300 0.033 0.000 2.876 87 Y HA 0.744 5.293 4.550 -0.003 0.000 0.317 87 Y C 0.351 176.298 175.900 0.079 0.000 1.369 87 Y CA -0.647 57.466 58.100 0.021 0.000 1.101 87 Y CB 0.954 39.383 38.460 -0.053 0.000 1.346 87 Y HN 0.387 nan 8.280 nan 0.000 0.505 88 Q N 0.510 120.437 119.800 0.211 0.000 2.456 88 Q HA 0.674 5.012 4.340 -0.003 0.000 0.284 88 Q C -1.767 174.208 176.000 -0.042 0.000 1.061 88 Q CA -1.276 54.593 55.803 0.110 0.000 0.799 88 Q CB 3.205 31.925 28.738 -0.031 0.000 1.445 88 Q HN 0.627 nan 8.270 nan 0.000 0.411 89 M N 1.454 121.060 119.600 0.010 0.000 2.294 89 M HA 0.407 4.886 4.480 -0.003 0.000 0.335 89 M C -1.805 174.354 176.300 -0.235 0.000 1.079 89 M CA -0.054 55.068 55.300 -0.298 0.000 0.982 89 M CB 1.406 33.629 32.600 -0.628 0.000 1.651 89 M HN 0.736 nan 8.290 nan 0.000 0.437 90 H N 3.640 122.408 119.070 -0.504 0.000 2.569 90 H HA 0.606 5.160 4.556 -0.003 0.000 0.357 90 H C -1.551 173.424 175.328 -0.589 0.000 1.153 90 H CA -0.776 55.057 56.048 -0.358 0.000 1.193 90 H CB 1.525 31.172 29.762 -0.192 0.000 1.602 90 H HN 0.581 nan 8.280 nan 0.000 0.523 91 F N 3.643 123.586 119.950 -0.011 0.000 2.507 91 F HA 0.261 4.787 4.527 -0.003 0.000 0.328 91 F C -0.177 175.594 175.800 -0.048 0.000 1.136 91 F CA -1.006 56.963 58.000 -0.051 0.000 0.930 91 F CB 1.446 40.395 39.000 -0.085 0.000 1.166 91 F HN 0.303 nan 8.300 nan 0.000 0.436 92 I N 0.779 121.410 120.570 0.102 0.000 2.406 92 I HA 0.566 4.735 4.170 -0.003 0.000 0.290 92 I C -0.596 175.553 176.117 0.054 0.000 0.999 92 I CA -0.776 60.561 61.300 0.061 0.000 1.124 92 I CB 0.659 38.675 38.000 0.027 0.000 1.289 92 I HN 0.450 nan 8.210 nan 0.000 0.441 93 c N 5.345 123.976 118.600 0.052 0.000 2.520 93 c HA 0.335 4.903 4.570 -0.003 0.000 0.376 93 c C 1.159 175.275 174.090 0.042 0.000 1.268 93 c CA -0.162 56.185 56.329 0.029 0.000 2.414 93 c CB 0.317 42.854 42.510 0.045 0.000 2.521 93 c HN 0.864 nan 8.230 nan 0.000 0.618 94 N N 0.683 119.390 118.700 0.011 0.000 2.399 94 N HA 0.037 4.776 4.740 -0.003 0.000 0.250 94 N C 1.019 176.633 175.510 0.174 0.000 1.272 94 N CA -0.310 52.773 53.050 0.056 0.000 0.928 94 N CB 0.555 39.033 38.487 -0.014 0.000 1.158 94 N HN 0.762 nan 8.380 nan 0.000 0.463 95 E N 1.048 121.335 120.200 0.145 0.000 2.082 95 E HA -0.268 4.080 4.350 -0.003 0.000 0.215 95 E C 1.671 178.374 176.600 0.171 0.000 1.048 95 E CA 1.993 58.476 56.400 0.137 0.000 0.869 95 E CB -0.382 29.376 29.700 0.097 0.000 0.773 95 E HN 0.788 nan 8.360 nan 0.000 0.466 96 G N -1.501 107.430 108.800 0.218 0.000 2.776 96 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.209 96 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.209 96 G C -0.327 174.528 174.900 -0.076 0.000 1.145 96 G CA 0.381 45.507 45.100 0.043 0.000 0.791 96 G HN 0.138 nan 8.290 nan 0.000 0.530 97 Y N -1.033 119.325 120.300 0.096 0.000 2.621 97 Y HA 0.609 5.158 4.550 -0.003 0.000 0.334 97 Y C -0.344 175.678 175.900 0.205 0.000 1.074 97 Y CA -2.157 56.029 58.100 0.143 0.000 1.149 97 Y CB 1.188 39.670 38.460 0.038 0.000 1.302 97 Y HN 0.168 nan 8.280 nan 0.000 0.501 98 Y N -0.480 119.910 120.300 0.150 0.000 2.499 98 Y HA 0.709 5.257 4.550 -0.003 0.000 0.347 98 Y C -1.288 174.653 175.900 0.068 0.000 0.987 98 Y CA -2.261 55.886 58.100 0.080 0.000 1.044 98 Y CB 0.688 39.170 38.460 0.037 0.000 1.245 98 Y HN 0.634 nan 8.280 nan 0.000 0.461 99 L N 4.181 125.428 121.223 0.040 0.000 2.326 99 L HA 0.419 4.757 4.340 -0.003 0.000 0.278 99 L C -0.256 176.575 176.870 -0.064 0.000 1.092 99 L CA -0.496 54.309 54.840 -0.059 0.000 0.810 99 L CB 0.659 42.716 42.059 -0.003 0.000 1.153 99 L HN 0.888 nan 8.230 nan 0.000 0.439 100 I N 2.708 123.199 120.570 -0.131 0.000 5.513 100 I HA 0.433 4.601 4.170 -0.003 0.000 0.233 100 I C 1.231 177.307 176.117 -0.068 0.000 0.920 100 I CA 0.289 61.539 61.300 -0.083 0.000 1.843 100 I CB -1.345 36.582 38.000 -0.122 0.000 1.466 100 I HN 0.513 nan 8.210 nan 0.000 0.469 101 G N 3.362 112.103 108.800 -0.098 0.000 2.178 101 G HA2 0.037 3.995 3.960 -0.003 0.000 0.276 101 G HA3 0.037 3.995 3.960 -0.003 0.000 0.276 101 G C 0.232 175.067 174.900 -0.108 0.000 1.038 101 G CA -0.075 44.967 45.100 -0.097 0.000 1.177 101 G HN 0.340 nan 8.290 nan 0.000 0.396 102 E N 1.558 121.725 120.200 -0.055 0.000 2.604 102 E HA -0.135 4.213 4.350 -0.003 0.000 0.276 102 E C 0.707 177.268 176.600 -0.064 0.000 1.224 102 E CA 0.882 57.261 56.400 -0.034 0.000 1.115 102 E CB 0.384 30.087 29.700 0.005 0.000 1.066 102 E HN 0.783 nan 8.360 nan 0.000 0.479 103 E N 0.147 120.338 120.200 -0.015 0.000 3.575 103 E HA 0.425 4.773 4.350 -0.003 0.000 0.201 103 E C -0.222 176.447 176.600 0.115 0.000 0.999 103 E CA -0.044 56.385 56.400 0.048 0.000 1.315 103 E CB -0.114 29.623 29.700 0.063 0.000 1.146 103 E HN 0.269 nan 8.360 nan 0.000 0.453 104 I N 1.086 121.698 120.570 0.070 0.000 2.644 104 I HA 0.380 4.548 4.170 -0.003 0.000 0.291 104 I C -1.124 174.968 176.117 -0.042 0.000 1.180 104 I CA -0.902 60.407 61.300 0.015 0.000 1.040 104 I CB 1.950 39.845 38.000 -0.174 0.000 1.255 104 I HN 0.096 nan 8.210 nan 0.000 0.422 105 L N 5.893 127.110 121.223 -0.010 0.000 2.386 105 L HA 0.511 4.849 4.340 -0.003 0.000 0.271 105 L C -1.504 175.443 176.870 0.130 0.000 0.993 105 L CA -0.851 54.063 54.840 0.124 0.000 0.819 105 L CB 2.127 44.311 42.059 0.208 0.000 1.294 105 L HN 0.427 nan 8.230 nan 0.000 0.414 106 Y N 1.154 121.705 120.300 0.418 0.000 2.342 106 Y HA 0.217 4.765 4.550 -0.003 0.000 0.338 106 Y C 0.410 176.461 175.900 0.252 0.000 0.965 106 Y CA -0.550 57.745 58.100 0.325 0.000 1.159 106 Y CB 1.491 40.063 38.460 0.187 0.000 1.157 106 Y HN 0.510 nan 8.280 nan 0.000 0.486 107 c N 5.657 124.362 118.600 0.176 0.000 2.595 107 c HA 0.266 4.834 4.570 -0.003 0.000 0.374 107 c C 0.045 174.111 174.090 -0.039 0.000 1.250 107 c CA -0.209 55.922 56.329 -0.329 0.000 1.595 107 c CB -1.993 40.073 42.510 -0.740 0.000 2.257 107 c HN 0.851 nan 8.230 nan 0.000 0.568 108 E N 3.617 123.807 120.200 -0.016 0.000 2.263 108 E HA 0.479 4.827 4.350 -0.003 0.000 0.264 108 E C -1.041 175.500 176.600 -0.099 0.000 0.923 108 E CA -0.956 55.446 56.400 0.004 0.000 0.802 108 E CB 1.607 31.318 29.700 0.019 0.000 1.228 108 E HN 0.533 nan 8.360 nan 0.000 0.417 109 L N 1.993 123.084 121.223 -0.220 0.000 2.305 109 L HA 0.264 4.603 4.340 -0.003 0.000 0.281 109 L C -0.973 175.759 176.870 -0.231 0.000 1.085 109 L CA -0.106 54.490 54.840 -0.407 0.000 0.813 109 L CB 0.307 41.856 42.059 -0.849 0.000 1.157 109 L HN 0.297 nan 8.230 nan 0.000 0.436 110 K N 4.958 125.250 120.400 -0.181 0.000 2.626 110 K HA 0.583 4.901 4.320 -0.003 0.000 0.223 110 K C 0.335 176.877 176.600 -0.097 0.000 0.992 110 K CA 0.265 56.486 56.287 -0.110 0.000 1.024 110 K CB 0.936 33.395 32.500 -0.068 0.000 1.225 110 K HN 0.912 nan 8.250 nan 0.000 0.498 111 G N 1.756 110.499 108.800 -0.095 0.000 2.728 111 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.269 111 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.269 111 G C 0.321 175.174 174.900 -0.078 0.000 1.334 111 G CA 0.157 45.217 45.100 -0.067 0.000 0.974 111 G HN 0.336 nan 8.290 nan 0.000 0.550 112 S N 0.049 115.713 115.700 -0.060 0.000 2.664 112 S HA 0.632 5.100 4.470 -0.003 0.000 0.245 112 S C -0.352 174.212 174.600 -0.060 0.000 1.019 112 S CA 0.523 58.696 58.200 -0.045 0.000 0.996 112 S CB 0.965 64.161 63.200 -0.007 0.000 0.878 112 S HN 0.987 nan 8.310 nan 0.000 0.493 113 V N 1.502 121.355 119.914 -0.101 0.000 2.851 113 V HA 0.679 4.797 4.120 -0.003 0.000 0.307 113 V C -0.788 175.224 176.094 -0.136 0.000 1.129 113 V CA -1.039 61.204 62.300 -0.095 0.000 0.932 113 V CB 1.938 33.722 31.823 -0.065 0.000 1.024 113 V HN 0.321 nan 8.190 nan 0.000 0.426 114 A N 6.525 129.278 122.820 -0.112 0.000 2.309 114 A HA 0.871 5.189 4.320 -0.003 0.000 0.290 114 A C -0.460 177.033 177.584 -0.151 0.000 1.206 114 A CA -0.195 51.774 52.037 -0.114 0.000 0.850 114 A CB -0.018 18.995 19.000 0.022 0.000 1.118 114 A HN 1.034 nan 8.150 nan 0.000 0.523 115 I N -2.150 118.321 120.570 -0.166 0.000 2.802 115 I HA 0.574 4.742 4.170 -0.003 0.000 0.298 115 I C -0.963 175.067 176.117 -0.145 0.000 1.176 115 I CA -1.266 59.943 61.300 -0.153 0.000 1.025 115 I CB 1.438 39.419 38.000 -0.031 0.000 1.243 115 I HN 0.692 nan 8.210 nan 0.000 0.424 116 W N 2.745 124.108 121.300 0.104 0.000 2.193 116 W HA 0.210 4.868 4.660 -0.002 0.000 0.338 116 W C 1.753 178.346 176.519 0.123 0.000 1.310 116 W CA 0.072 57.492 57.345 0.126 0.000 1.243 116 W CB 0.802 30.339 29.460 0.128 0.000 1.165 116 W HN 0.742 nan 8.180 nan 0.000 0.566 117 S N 1.520 117.486 115.700 0.443 0.000 2.595 117 S HA 0.283 4.752 4.470 -0.003 0.000 0.235 117 S C 0.707 175.468 174.600 0.268 0.000 0.974 117 S CA 0.348 58.744 58.200 0.327 0.000 0.942 117 S CB -0.402 63.062 63.200 0.440 0.000 0.766 117 S HN 0.778 nan 8.310 nan 0.000 0.536 118 G N -0.053 108.913 108.800 0.277 0.000 2.485 118 G HA2 0.402 4.360 3.960 -0.003 0.000 0.182 118 G HA3 0.402 4.360 3.960 -0.003 0.000 0.182 118 G C -1.911 173.060 174.900 0.119 0.000 1.172 118 G CA -0.977 44.222 45.100 0.166 0.000 0.996 118 G HN 0.235 nan 8.290 nan 0.000 0.496 119 K N 0.795 121.205 120.400 0.018 0.000 2.318 119 K HA 0.584 4.903 4.320 -0.003 0.000 0.249 119 K C -2.624 173.843 176.600 -0.221 0.000 0.942 119 K CA -1.571 54.677 56.287 -0.064 0.000 0.808 119 K CB 2.474 34.943 32.500 -0.052 0.000 1.189 119 K HN 0.182 nan 8.250 nan 0.000 0.428 120 P HA 0.068 nan 4.420 nan 0.000 0.269 120 P C -2.411 174.534 177.300 -0.592 0.000 1.215 120 P CA -0.778 61.924 63.100 -0.664 0.000 0.780 120 P CB 0.080 31.535 31.700 -0.407 0.000 0.898 121 P HA 0.420 nan 4.420 nan 0.000 0.310 121 P C -0.804 176.305 177.300 -0.319 0.000 1.309 121 P CA -0.024 62.804 63.100 -0.454 0.000 0.769 121 P CB 0.919 32.359 31.700 -0.433 0.000 1.327 122 I N -1.316 119.122 120.570 -0.221 0.000 3.095 122 I HA 0.279 4.447 4.170 -0.003 0.000 0.310 122 I C -0.499 175.515 176.117 -0.171 0.000 1.196 122 I CA -0.857 60.342 61.300 -0.169 0.000 0.985 122 I CB 1.681 39.596 38.000 -0.141 0.000 1.250 122 I HN 0.389 nan 8.210 nan 0.000 0.446 123 c N 2.423 120.936 118.600 -0.145 0.000 2.379 123 c HA 0.712 5.280 4.570 -0.003 0.000 0.323 123 c C 0.319 174.383 174.090 -0.044 0.000 1.262 123 c CA -0.580 55.675 56.329 -0.124 0.000 1.581 123 c CB 1.393 43.829 42.510 -0.123 0.000 2.221 123 c HN 0.818 nan 8.230 nan 0.000 0.497 124 E N 1.487 121.596 120.200 -0.151 0.000 2.393 124 E HA 0.376 4.724 4.350 -0.003 0.000 0.265 124 E C 0.788 177.470 176.600 0.137 0.000 0.941 124 E CA -0.631 55.722 56.400 -0.078 0.000 0.801 124 E CB 1.071 30.553 29.700 -0.363 0.000 1.313 124 E HN 0.611 nan 8.360 nan 0.000 0.435 125 K N 0.649 121.134 120.400 0.143 0.000 2.148 125 K HA 0.009 4.327 4.320 -0.003 0.000 0.204 125 K C 0.502 177.045 176.600 -0.096 0.000 1.050 125 K CA 0.901 57.125 56.287 -0.104 0.000 0.942 125 K CB -0.666 31.811 32.500 -0.039 0.000 0.724 125 K HN 0.367 nan 8.250 nan 0.000 0.446 126 V N 0.000 120.051 119.914 0.229 0.000 2.409 126 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 126 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 126 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556