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 2hgr_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 2.339 123.555 121.223 -0.012 0.000 2.449 2 L HA 0.085 4.425 4.340 0.000 0.000 0.266 2 L C 1.263 178.124 176.870 -0.015 0.000 1.321 2 L CA 0.053 54.885 54.840 -0.014 0.000 1.194 2 L CB -0.667 41.382 42.059 -0.017 0.000 1.384 2 L HN 0.783 nan 8.230 nan 0.000 0.438 3 T N -1.199 113.347 114.554 -0.013 0.000 2.668 3 T HA -0.070 4.280 4.350 0.000 0.000 0.258 3 T C 0.158 174.847 174.700 -0.018 0.000 1.051 3 T CA 0.915 63.006 62.100 -0.014 0.000 1.155 3 T CB -0.242 68.619 68.868 -0.012 0.000 0.864 3 T HN 0.604 nan 8.240 nan 0.000 0.413 4 D N 0.404 120.794 120.400 -0.016 0.000 2.365 4 D HA 0.370 5.010 4.640 0.000 0.000 0.235 4 D C -2.646 173.646 176.300 -0.013 0.000 1.368 4 D CA -1.716 52.273 54.000 -0.020 0.000 1.001 4 D CB 1.569 42.358 40.800 -0.019 0.000 1.364 4 D HN -0.074 nan 8.370 nan 0.000 0.577 5 P HA -0.286 nan 4.420 nan 0.000 0.218 5 P C 1.757 179.062 177.300 0.010 0.000 1.165 5 P CA 0.567 63.666 63.100 -0.001 0.000 0.922 5 P CB 0.144 31.845 31.700 0.002 0.000 0.794 6 I N -0.240 120.339 120.570 0.014 0.000 2.132 6 I HA -0.389 3.781 4.170 0.000 0.000 0.238 6 I C 1.883 178.008 176.117 0.013 0.000 1.012 6 I CA 2.657 63.974 61.300 0.029 0.000 1.288 6 I CB -1.544 36.465 38.000 0.014 0.000 0.997 6 I HN -0.046 nan 8.210 nan 0.000 0.402 7 A N 1.039 123.859 122.820 0.001 0.000 1.873 7 A HA -0.297 4.023 4.320 0.000 0.000 0.218 7 A C 2.056 179.635 177.584 -0.008 0.000 1.193 7 A CA 2.507 54.541 52.037 -0.006 0.000 0.629 7 A CB -1.273 17.723 19.000 -0.007 0.000 0.826 7 A HN 0.768 nan 8.150 nan 0.000 0.447 8 D N -0.583 119.814 120.400 -0.004 0.000 2.149 8 D HA -0.241 4.399 4.640 0.000 0.000 0.198 8 D C 1.942 178.241 176.300 -0.001 0.000 0.990 8 D CA 1.714 55.713 54.000 -0.002 0.000 0.839 8 D CB -0.446 40.355 40.800 0.003 0.000 0.948 8 D HN 0.543 nan 8.370 nan 0.000 0.460 9 M N 0.427 120.029 119.600 0.004 0.000 2.091 9 M HA -0.154 4.326 4.480 0.000 0.000 0.259 9 M C 2.523 178.809 176.300 -0.024 0.000 1.076 9 M CA 1.311 56.612 55.300 0.001 0.000 1.111 9 M CB -0.223 32.383 32.600 0.010 0.000 1.291 9 M HN -0.003 nan 8.290 nan 0.000 0.417 10 L N 0.049 121.253 121.223 -0.031 0.000 2.095 10 L HA -0.363 3.977 4.340 0.000 0.000 0.229 10 L C 2.529 179.356 176.870 -0.072 0.000 1.097 10 L CA 2.460 57.262 54.840 -0.063 0.000 0.813 10 L CB -2.191 39.832 42.059 -0.060 0.000 0.907 10 L HN 0.568 nan 8.230 nan 0.000 0.445 11 T N -0.633 113.891 114.554 -0.049 0.000 2.545 11 T HA -0.254 4.096 4.350 0.000 0.000 0.261 11 T C 1.744 176.416 174.700 -0.046 0.000 1.097 11 T CA 1.470 63.543 62.100 -0.046 0.000 1.189 11 T CB -0.828 68.023 68.868 -0.029 0.000 0.863 11 T HN 0.427 nan 8.240 nan 0.000 0.405 12 R N 1.481 121.963 120.500 -0.030 0.000 2.211 12 R HA 0.007 4.347 4.340 0.000 0.000 0.240 12 R C 2.321 178.596 176.300 -0.043 0.000 1.144 12 R CA 1.312 57.395 56.100 -0.029 0.000 0.992 12 R CB -1.170 29.124 30.300 -0.010 0.000 0.869 12 R HN 0.421 nan 8.270 nan 0.000 0.462 13 I N 1.828 122.367 120.570 -0.052 0.000 2.055 13 I HA -0.320 3.850 4.170 0.000 0.000 0.228 13 I C 2.855 178.924 176.117 -0.079 0.000 1.050 13 I CA 1.560 62.819 61.300 -0.067 0.000 1.326 13 I CB -0.439 37.513 38.000 -0.081 0.000 1.077 13 I HN 0.169 nan 8.210 nan 0.000 0.392 14 R N 1.901 122.338 120.500 -0.104 0.000 2.153 14 R HA -0.259 4.081 4.340 0.000 0.000 0.252 14 R C 1.463 177.711 176.300 -0.088 0.000 1.158 14 R CA 2.383 58.413 56.100 -0.116 0.000 0.975 14 R CB -2.074 28.139 30.300 -0.144 0.000 0.871 14 R HN 0.563 nan 8.270 nan 0.000 0.450 15 N N 0.621 119.277 118.700 -0.074 0.000 2.004 15 N HA -0.158 4.582 4.740 0.000 0.000 0.196 15 N C 1.984 177.451 175.510 -0.071 0.000 1.064 15 N CA 1.848 54.858 53.050 -0.067 0.000 0.855 15 N CB -0.333 38.123 38.487 -0.051 0.000 1.056 15 N HN 0.406 nan 8.380 nan 0.000 0.423 16 A N 0.901 123.688 122.820 -0.055 0.000 1.927 16 A HA -0.245 4.075 4.320 0.000 0.000 0.220 16 A C 2.266 179.826 177.584 -0.039 0.000 1.185 16 A CA 2.372 54.383 52.037 -0.044 0.000 0.639 16 A CB -1.410 17.570 19.000 -0.034 0.000 0.820 16 A HN 0.418 nan 8.150 nan 0.000 0.451 17 T N 0.104 114.642 114.554 -0.027 0.000 2.564 17 T HA -0.303 4.047 4.350 0.000 0.000 0.264 17 T C 1.935 176.616 174.700 -0.030 0.000 1.100 17 T CA 2.109 64.225 62.100 0.028 0.000 1.171 17 T CB -0.400 68.456 68.868 -0.020 0.000 0.863 17 T HN 0.533 nan 8.240 nan 0.000 0.430 18 R N 1.170 121.575 120.500 -0.159 0.000 2.133 18 R HA -0.077 4.263 4.340 0.000 0.000 0.247 18 R C 2.425 178.134 176.300 -0.986 0.000 1.151 18 R CA 1.248 57.104 56.100 -0.407 0.000 0.971 18 R CB -1.323 28.829 30.300 -0.247 0.000 0.866 18 R HN 0.596 nan 8.270 nan 0.000 0.447 19 V N -3.568 116.003 119.914 -0.571 0.000 3.646 19 V HA 0.089 4.209 4.120 0.000 0.000 0.277 19 V C -0.379 175.563 176.094 -0.253 0.000 1.274 19 V CA -0.376 61.647 62.300 -0.462 0.000 1.164 19 V CB -1.278 30.449 31.823 -0.159 0.000 0.926 19 V HN 0.442 nan 8.190 nan 0.000 0.442 20 Y N -0.733 119.586 120.300 0.033 0.000 3.477 20 Y HA -0.169 4.381 4.550 0.000 0.000 0.216 20 Y C 0.714 176.665 175.900 0.085 0.000 1.296 20 Y CA 0.099 58.205 58.100 0.011 0.000 1.535 20 Y CB -2.530 35.779 38.460 -0.252 0.000 1.482 20 Y HN 0.364 nan 8.280 nan 0.000 0.597 21 K N 1.754 122.268 120.400 0.191 0.000 2.095 21 K HA 0.051 4.371 4.320 0.000 0.000 0.258 21 K C 1.158 177.865 176.600 0.177 0.000 1.120 21 K CA 0.186 56.549 56.287 0.126 0.000 1.026 21 K CB 0.158 32.688 32.500 0.051 0.000 1.256 21 K HN 0.622 nan 8.250 nan 0.000 0.360 22 E N 0.873 121.198 120.200 0.209 0.000 2.113 22 E HA -0.242 4.108 4.350 0.000 0.000 0.210 22 E C 0.807 177.579 176.600 0.287 0.000 1.040 22 E CA 1.866 58.423 56.400 0.262 0.000 0.847 22 E CB 0.056 29.884 29.700 0.214 0.000 0.755 22 E HN 0.519 nan 8.360 nan 0.000 0.459 23 S N -0.567 115.255 115.700 0.203 0.000 2.229 23 S HA 0.148 4.618 4.470 0.000 0.000 0.221 23 S C 0.594 175.094 174.600 -0.167 0.000 1.316 23 S CA -0.059 58.171 58.200 0.050 0.000 1.002 23 S CB 0.498 63.736 63.200 0.064 0.000 0.854 23 S HN 0.332 nan 8.310 nan 0.000 0.451 24 T N 0.430 114.858 114.554 -0.209 0.000 2.539 24 T HA 0.107 4.457 4.350 0.000 0.000 0.533 24 T C -2.685 171.846 174.700 -0.282 0.000 1.383 24 T CA -0.521 61.453 62.100 -0.210 0.000 2.091 24 T CB -0.660 68.119 68.868 -0.149 0.000 1.951 24 T HN 0.730 nan 8.240 nan 0.000 0.461 25 D N 1.599 121.818 120.400 -0.301 0.000 2.947 25 D HA 0.643 5.283 4.640 0.000 0.000 0.224 25 D C -0.981 175.269 176.300 -0.082 0.000 1.230 25 D CA -0.225 53.552 54.000 -0.372 0.000 0.871 25 D CB 2.098 42.352 40.800 -0.909 0.000 1.671 25 D HN 0.439 nan 8.370 nan 0.000 0.507 26 V N 2.171 122.244 119.914 0.265 0.000 2.815 26 V HA 0.592 4.712 4.120 0.000 0.000 0.314 26 V C -2.334 174.020 176.094 0.434 0.000 1.064 26 V CA -2.544 59.985 62.300 0.383 0.000 0.952 26 V CB 2.397 34.300 31.823 0.135 0.000 1.020 26 V HN 0.417 nan 8.190 nan 0.000 0.439 27 P HA 0.095 nan 4.420 nan 0.000 0.260 27 P C -0.547 176.714 177.300 -0.065 0.000 1.172 27 P CA 0.474 63.424 63.100 -0.249 0.000 0.760 27 P CB 0.292 31.889 31.700 -0.172 0.000 0.773 28 A N 3.338 126.117 122.820 -0.069 0.000 2.280 28 A HA 0.689 5.009 4.320 0.000 0.000 0.268 28 A C 0.019 177.604 177.584 0.001 0.000 1.111 28 A CA 0.349 52.394 52.037 0.014 0.000 0.814 28 A CB 0.205 19.234 19.000 0.049 0.000 1.093 28 A HN 0.487 nan 8.150 nan 0.000 0.498 29 S N -1.632 114.080 115.700 0.020 0.000 2.841 29 S HA 0.116 4.586 4.470 0.000 0.000 0.283 29 S C 0.690 175.311 174.600 0.035 0.000 0.839 29 S CA -0.360 57.857 58.200 0.029 0.000 0.843 29 S CB 0.219 63.440 63.200 0.036 0.000 1.059 29 S HN 0.828 nan 8.310 nan 0.000 0.502 30 R N 0.571 121.093 120.500 0.035 0.000 2.383 30 R HA -0.234 4.106 4.340 0.000 0.000 0.213 30 R C 1.679 177.969 176.300 -0.018 0.000 1.056 30 R CA 2.515 58.623 56.100 0.014 0.000 0.805 30 R CB -0.778 29.547 30.300 0.041 0.000 0.844 30 R HN 0.589 nan 8.270 nan 0.000 0.417 31 F N 1.731 121.660 119.950 -0.035 0.000 2.132 31 F HA -0.438 4.089 4.527 0.000 0.000 0.294 31 F C 2.770 178.537 175.800 -0.054 0.000 1.157 31 F CA 2.658 60.633 58.000 -0.041 0.000 1.258 31 F CB -0.561 38.418 39.000 -0.035 0.000 0.927 31 F HN 0.207 nan 8.300 nan 0.000 0.535 32 K N 0.093 120.563 120.400 0.117 0.000 2.089 32 K HA -0.300 4.020 4.320 0.000 0.000 0.210 32 K C 1.983 178.506 176.600 -0.129 0.000 1.048 32 K CA 1.918 58.218 56.287 0.022 0.000 0.926 32 K CB -0.851 31.691 32.500 0.070 0.000 0.714 32 K HN 0.455 nan 8.250 nan 0.000 0.448 33 E N 1.280 121.408 120.200 -0.120 0.000 2.045 33 E HA -0.289 4.061 4.350 0.000 0.000 0.212 33 E C 2.009 178.420 176.600 -0.316 0.000 1.039 33 E CA 2.104 58.390 56.400 -0.190 0.000 0.860 33 E CB -0.335 29.296 29.700 -0.115 0.000 0.776 33 E HN 0.559 nan 8.360 nan 0.000 0.467 34 E N -0.282 119.730 120.200 -0.314 0.000 2.169 34 E HA -0.226 4.124 4.350 0.000 0.000 0.202 34 E C 2.137 178.533 176.600 -0.340 0.000 1.016 34 E CA 1.465 57.660 56.400 -0.342 0.000 0.817 34 E CB -0.069 29.375 29.700 -0.427 0.000 0.736 34 E HN 0.206 nan 8.360 nan 0.000 0.462 35 I N 1.042 121.406 120.570 -0.343 0.000 2.202 35 I HA -0.256 3.914 4.170 0.000 0.000 0.242 35 I C 2.420 178.418 176.117 -0.200 0.000 1.091 35 I CA 1.092 62.248 61.300 -0.239 0.000 1.368 35 I CB -1.305 36.592 38.000 -0.171 0.000 1.058 35 I HN 0.310 nan 8.210 nan 0.000 0.410 36 L N -0.591 120.488 121.223 -0.240 0.000 2.127 36 L HA -0.178 4.162 4.340 0.000 0.000 0.211 36 L C 2.704 179.410 176.870 -0.274 0.000 1.089 36 L CA 1.105 55.814 54.840 -0.219 0.000 0.757 36 L CB -1.135 40.775 42.059 -0.248 0.000 0.899 36 L HN 0.196 nan 8.230 nan 0.000 0.434 37 R N 2.173 122.412 120.500 -0.435 0.000 2.147 37 R HA -0.203 4.137 4.340 0.000 0.000 0.225 37 R C 2.363 178.600 176.300 -0.104 0.000 1.120 37 R CA 2.674 58.584 56.100 -0.317 0.000 0.891 37 R CB -0.621 29.510 30.300 -0.282 0.000 0.822 37 R HN 0.390 nan 8.270 nan 0.000 0.433 38 I N 1.855 122.367 120.570 -0.097 0.000 2.143 38 I HA -0.339 3.831 4.170 0.000 0.000 0.245 38 I C 2.635 178.776 176.117 0.041 0.000 1.068 38 I CA 1.176 62.460 61.300 -0.025 0.000 1.326 38 I CB -1.749 36.229 38.000 -0.036 0.000 1.028 38 I HN 0.205 nan 8.210 nan 0.000 0.412 39 L N 1.013 122.253 121.223 0.028 0.000 2.011 39 L HA -0.288 4.052 4.340 0.000 0.000 0.225 39 L C 2.807 179.808 176.870 0.219 0.000 1.084 39 L CA 2.928 57.837 54.840 0.116 0.000 0.791 39 L CB -1.594 40.484 42.059 0.032 0.000 0.898 39 L HN 0.409 nan 8.230 nan 0.000 0.440 40 A N -1.785 121.121 122.820 0.142 0.000 1.898 40 A HA -0.123 4.197 4.320 0.000 0.000 0.214 40 A C 2.238 179.869 177.584 0.077 0.000 1.183 40 A CA 0.540 52.657 52.037 0.133 0.000 0.622 40 A CB -0.407 18.700 19.000 0.179 0.000 0.824 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 R N -0.089 120.456 120.500 0.075 0.000 2.244 41 R HA -0.156 4.184 4.340 0.000 0.000 0.252 41 R C 0.937 177.252 176.300 0.025 0.000 1.177 41 R CA 1.541 57.670 56.100 0.047 0.000 1.004 41 R CB -0.131 30.189 30.300 0.034 0.000 0.873 41 R HN 0.557 nan 8.270 nan 0.000 0.469 42 E N -1.538 118.682 120.200 0.033 0.000 2.413 42 E HA 0.200 4.550 4.350 0.000 0.000 0.203 42 E C 0.991 177.484 176.600 -0.178 0.000 0.957 42 E CA 0.720 57.111 56.400 -0.016 0.000 0.950 42 E CB 0.869 30.618 29.700 0.082 0.000 0.957 42 E HN 0.392 nan 8.360 nan 0.000 0.497 43 G N -0.456 108.230 108.800 -0.191 0.000 2.278 43 G HA2 0.094 4.054 3.960 0.000 0.000 0.265 43 G HA3 0.094 4.054 3.960 0.000 0.000 0.265 43 G C -0.354 174.374 174.900 -0.286 0.000 1.329 43 G CA -0.406 44.481 45.100 -0.354 0.000 1.017 43 G HN -0.066 nan 8.290 nan 0.000 0.472 44 F N -1.421 118.523 119.950 -0.010 0.000 2.526 44 F HA -0.236 4.291 4.527 0.000 0.000 0.755 44 F C 1.419 177.199 175.800 -0.033 0.000 0.485 44 F CA 1.282 59.259 58.000 -0.037 0.000 0.755 44 F CB -1.636 37.341 39.000 -0.037 0.000 1.604 44 F HN 1.245 nan 8.300 nan 0.000 0.279 45 I N 4.363 125.076 120.570 0.239 0.000 2.818 45 I HA -0.017 4.153 4.170 0.000 0.000 0.285 45 I C 1.177 177.381 176.117 0.145 0.000 1.160 45 I CA 0.152 61.544 61.300 0.154 0.000 1.370 45 I CB 0.483 38.578 38.000 0.158 0.000 1.440 45 I HN 0.491 nan 8.210 nan 0.000 0.555 46 K N 5.492 125.967 120.400 0.124 0.000 2.218 46 K HA -0.008 4.312 4.320 0.000 0.000 0.205 46 K C 0.786 177.471 176.600 0.142 0.000 1.046 46 K CA 1.108 57.459 56.287 0.106 0.000 0.933 46 K CB -0.080 32.481 32.500 0.102 0.000 0.728 46 K HN 0.923 nan 8.250 nan 0.000 0.454 47 G N -0.886 108.065 108.800 0.251 0.000 2.556 47 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 47 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 47 G C -1.877 173.248 174.900 0.377 0.000 1.516 47 G CA -0.878 44.389 45.100 0.278 0.000 0.824 47 G HN 0.119 nan 8.290 nan 0.000 0.535 48 Y N -0.245 120.164 120.300 0.182 0.000 2.698 48 Y HA 0.921 5.471 4.550 0.000 0.000 0.332 48 Y C -0.359 175.614 175.900 0.122 0.000 1.119 48 Y CA -0.968 57.185 58.100 0.088 0.000 1.109 48 Y CB 1.947 40.426 38.460 0.031 0.000 1.308 48 Y HN 0.992 nan 8.280 nan 0.000 0.499 49 E N -0.886 119.406 120.200 0.153 0.000 2.373 49 E HA 0.356 4.706 4.350 0.000 0.000 0.272 49 E C -2.087 174.621 176.600 0.180 0.000 1.231 49 E CA -1.090 55.322 56.400 0.019 0.000 0.906 49 E CB 0.126 29.806 29.700 -0.034 0.000 1.397 49 E HN 0.509 nan 8.360 nan 0.000 0.410 50 R N 0.517 121.093 120.500 0.125 0.000 2.280 50 R HA 0.619 4.959 4.340 0.000 0.000 0.326 50 R C -0.631 175.728 176.300 0.100 0.000 1.080 50 R CA -0.474 55.702 56.100 0.125 0.000 1.002 50 R CB 0.975 31.343 30.300 0.112 0.000 1.136 50 R HN 0.389 nan 8.270 nan 0.000 0.509 51 V N 1.409 121.389 119.914 0.111 0.000 2.997 51 V HA 0.349 4.469 4.120 0.000 0.000 0.311 51 V C 0.027 176.197 176.094 0.128 0.000 1.066 51 V CA -0.559 61.797 62.300 0.093 0.000 1.039 51 V CB 1.759 33.610 31.823 0.047 0.000 1.081 51 V HN 0.591 nan 8.190 nan 0.000 0.467 52 D N 0.320 120.783 120.400 0.105 0.000 2.620 52 D HA 0.581 5.221 4.640 0.000 0.000 0.252 52 D C -1.264 175.106 176.300 0.116 0.000 1.207 52 D CA -0.082 53.988 54.000 0.117 0.000 0.884 52 D CB 1.886 42.732 40.800 0.076 0.000 1.262 52 D HN 0.334 nan 8.370 nan 0.000 0.552 53 V N 2.450 122.468 119.914 0.173 0.000 2.407 53 V HA 0.303 4.423 4.120 0.000 0.000 0.291 53 V C -0.404 175.756 176.094 0.111 0.000 1.018 53 V CA -0.983 61.405 62.300 0.146 0.000 0.842 53 V CB 1.447 33.396 31.823 0.211 0.000 0.996 53 V HN 0.690 nan 8.190 nan 0.000 0.426 54 D N 3.748 124.190 120.400 0.069 0.000 2.723 54 D HA -0.145 4.495 4.640 0.000 0.000 0.236 54 D C 1.390 177.711 176.300 0.035 0.000 1.138 54 D CA 1.740 55.769 54.000 0.047 0.000 0.676 54 D CB -1.258 39.569 40.800 0.046 0.000 1.069 54 D HN 1.474 nan 8.370 nan 0.000 0.430 55 G N -1.222 107.600 108.800 0.037 0.000 2.220 55 G HA2 -0.444 3.516 3.960 0.000 0.000 0.269 55 G HA3 -0.444 3.516 3.960 0.000 0.000 0.269 55 G C 0.406 175.317 174.900 0.018 0.000 0.977 55 G CA 0.742 45.857 45.100 0.026 0.000 0.634 55 G HN 0.445 nan 8.290 nan 0.000 0.539 56 K N 1.707 122.119 120.400 0.021 0.000 2.310 56 K HA 0.485 4.805 4.320 0.000 0.000 0.290 56 K C -2.369 174.226 176.600 -0.008 0.000 1.077 56 K CA -1.934 54.339 56.287 -0.023 0.000 0.922 56 K CB 1.026 33.495 32.500 -0.052 0.000 1.057 56 K HN 0.059 nan 8.250 nan 0.000 0.479 57 P HA -0.083 nan 4.420 nan 0.000 0.258 57 P C -1.179 176.118 177.300 -0.004 0.000 1.214 57 P CA 0.317 63.420 63.100 0.006 0.000 0.872 57 P CB 0.117 31.810 31.700 -0.012 0.000 0.890 58 Y N 2.840 123.151 120.300 0.019 0.000 2.468 58 Y HA 0.474 5.024 4.550 0.000 0.000 0.342 58 Y C 0.009 175.923 175.900 0.023 0.000 1.021 58 Y CA -1.060 57.049 58.100 0.015 0.000 1.079 58 Y CB 1.509 39.975 38.460 0.009 0.000 1.226 58 Y HN 0.140 nan 8.280 nan 0.000 0.460 59 L N 5.050 126.507 121.223 0.391 0.000 2.296 59 L HA 0.572 4.912 4.340 0.000 0.000 0.286 59 L C -0.397 176.520 176.870 0.078 0.000 1.023 59 L CA -0.689 54.267 54.840 0.193 0.000 0.812 59 L CB 1.475 43.616 42.059 0.137 0.000 1.223 59 L HN 0.568 nan 8.230 nan 0.000 0.421 60 R N 2.748 123.252 120.500 0.007 0.000 2.732 60 R HA 0.855 5.195 4.340 0.000 0.000 0.278 60 R C -1.638 174.503 176.300 -0.265 0.000 0.976 60 R CA -0.457 55.525 56.100 -0.198 0.000 0.963 60 R CB 1.981 32.105 30.300 -0.292 0.000 1.150 60 R HN 0.390 nan 8.270 nan 0.000 0.478 61 V N 2.590 122.210 119.914 -0.490 0.000 3.114 61 V HA 0.475 4.595 4.120 0.000 0.000 0.308 61 V C -1.612 174.047 176.094 -0.726 0.000 1.168 61 V CA -0.833 61.213 62.300 -0.422 0.000 1.015 61 V CB 2.164 33.922 31.823 -0.108 0.000 1.050 61 V HN 0.709 nan 8.190 nan 0.000 0.433 62 Y N 2.774 123.101 120.300 0.046 0.000 2.350 62 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 62 Y C 0.692 176.611 175.900 0.032 0.000 0.961 62 Y CA -1.046 57.079 58.100 0.043 0.000 1.100 62 Y CB 1.353 39.834 38.460 0.036 0.000 1.179 62 Y HN 0.695 nan 8.280 nan 0.000 0.454 63 L N 0.639 121.952 121.223 0.150 0.000 2.080 63 L HA 0.055 4.395 4.340 0.000 0.000 0.190 63 L C -0.250 176.540 176.870 -0.134 0.000 1.067 63 L CA -0.084 54.756 54.840 0.001 0.000 0.871 63 L CB 0.111 42.299 42.059 0.215 0.000 1.052 63 L HN 0.816 nan 8.230 nan 0.000 0.625 64 K N -1.464 118.561 120.400 -0.625 0.000 2.554 64 K HA 0.255 4.575 4.320 0.000 0.000 0.292 64 K C -1.604 174.603 176.600 -0.656 0.000 1.117 64 K CA -0.400 55.657 56.287 -0.384 0.000 1.080 64 K CB 0.601 33.016 32.500 -0.141 0.000 1.401 64 K HN 0.723 nan 8.250 nan 0.000 0.437 65 Y N 0.921 121.270 120.300 0.081 0.000 3.211 65 Y HA 0.321 4.871 4.550 0.000 0.000 0.149 65 Y C 1.496 177.412 175.900 0.028 0.000 0.903 65 Y CA 0.231 58.371 58.100 0.068 0.000 1.888 65 Y CB -0.084 38.405 38.460 0.048 0.000 1.355 65 Y HN 0.719 nan 8.280 nan 0.000 0.280 66 G N 0.081 109.037 108.800 0.260 0.000 2.253 66 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 66 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 66 G C -2.446 172.484 174.900 0.050 0.000 0.998 66 G CA 0.040 45.206 45.100 0.110 0.000 0.621 66 G HN 0.370 nan 8.290 nan 0.000 0.524 67 P HA 0.440 nan 4.420 nan 0.000 0.217 67 P C 0.152 177.438 177.300 -0.024 0.000 1.793 67 P CA -0.822 62.284 63.100 0.011 0.000 1.236 67 P CB 1.015 32.729 31.700 0.024 0.000 1.614 68 R N 3.907 124.379 120.500 -0.047 0.000 2.873 68 R HA 0.181 4.521 4.340 0.000 0.000 0.267 68 R C 0.519 176.795 176.300 -0.040 0.000 1.009 68 R CA 1.016 57.075 56.100 -0.069 0.000 1.152 68 R CB 0.444 30.705 30.300 -0.065 0.000 1.047 68 R HN 0.621 nan 8.270 nan 0.000 0.470 69 R N -0.478 119.999 120.500 -0.039 0.000 3.666 69 R HA 0.144 4.484 4.340 0.000 0.000 0.262 69 R C -0.728 175.562 176.300 -0.016 0.000 0.919 69 R CA -0.989 55.098 56.100 -0.021 0.000 0.762 69 R CB 0.087 30.380 30.300 -0.012 0.000 1.754 69 R HN 0.575 nan 8.270 nan 0.000 0.423 70 Q N -1.108 118.687 119.800 -0.007 0.000 0.593 70 Q HA -0.236 4.104 4.340 0.000 0.000 0.415 70 Q C 0.645 176.642 176.000 -0.005 0.000 1.074 70 Q CA 1.922 57.723 55.803 -0.003 0.000 0.285 70 Q CB -0.787 27.951 28.738 -0.000 0.000 5.559 70 Q HN 0.970 nan 8.270 nan 0.000 0.362 71 G N -0.009 108.790 108.800 -0.002 0.000 2.742 71 G HA2 0.156 4.116 3.960 0.000 0.000 0.204 71 G HA3 0.156 4.116 3.960 0.000 0.000 0.204 71 G C -1.797 173.102 174.900 -0.001 0.000 1.126 71 G CA 0.545 45.644 45.100 -0.002 0.000 0.829 71 G HN 0.491 nan 8.290 nan 0.000 0.574 72 P HA 0.320 nan 4.420 nan 0.000 0.227 72 P C -1.318 175.985 177.300 0.005 0.000 1.815 72 P CA -0.035 63.067 63.100 0.004 0.000 1.134 72 P CB 0.726 32.429 31.700 0.006 0.000 1.795 73 D N 3.206 123.606 120.400 0.000 0.000 5.589 73 D HA -0.086 4.554 4.640 0.000 0.000 0.228 73 D C -2.332 173.963 176.300 -0.009 0.000 1.675 73 D CA -0.312 53.687 54.000 -0.001 0.000 1.397 73 D CB -0.778 40.029 40.800 0.011 0.000 0.554 73 D HN 0.157 nan 8.370 nan 0.000 0.288 74 P HA 0.045 nan 4.420 nan 0.000 0.207 74 P C -0.241 177.021 177.300 -0.063 0.000 1.208 74 P CA 0.224 63.299 63.100 -0.042 0.000 0.908 74 P CB 0.058 31.726 31.700 -0.054 0.000 0.744 75 R N -0.071 120.356 120.500 -0.121 0.000 1.901 75 R HA -0.134 4.206 4.340 0.000 0.000 0.318 75 R C -2.079 174.106 176.300 -0.192 0.000 1.210 75 R CA -0.368 55.596 56.100 -0.228 0.000 1.206 75 R CB -1.843 28.391 30.300 -0.109 0.000 3.325 75 R HN 0.306 nan 8.270 nan 0.000 0.492 76 P HA -0.198 nan 4.420 nan 0.000 0.272 76 P C 0.986 178.315 177.300 0.049 0.000 1.210 76 P CA 0.109 63.142 63.100 -0.111 0.000 0.789 76 P CB 0.507 32.113 31.700 -0.156 0.000 0.849 77 E N 0.873 121.149 120.200 0.128 0.000 1.928 77 E HA -0.170 4.180 4.350 0.000 0.000 0.215 77 E C 0.071 176.844 176.600 0.290 0.000 0.926 77 E CA 1.561 58.060 56.400 0.166 0.000 0.951 77 E CB -0.107 29.667 29.700 0.124 0.000 0.826 77 E HN 0.357 nan 8.360 nan 0.000 0.587 78 Q N -1.469 118.507 119.800 0.294 0.000 3.482 78 Q HA 0.067 4.407 4.340 0.000 0.000 0.150 78 Q C -0.228 175.893 176.000 0.201 0.000 0.936 78 Q CA 0.125 56.117 55.803 0.316 0.000 1.338 78 Q CB -0.119 28.846 28.738 0.379 0.000 1.407 78 Q HN 0.097 nan 8.270 nan 0.000 0.638 79 V N 3.026 122.992 119.914 0.085 0.000 2.256 79 V HA 0.012 4.132 4.120 0.000 0.000 0.240 79 V C 1.055 177.389 176.094 0.399 0.000 1.036 79 V CA 1.463 63.863 62.300 0.166 0.000 1.008 79 V CB -0.191 31.659 31.823 0.045 0.000 0.648 79 V HN 0.721 nan 8.190 nan 0.000 0.453 80 I N 0.995 121.688 120.570 0.205 0.000 2.397 80 I HA 0.045 4.215 4.170 0.000 0.000 0.291 80 I C 1.488 177.520 176.117 -0.142 0.000 1.125 80 I CA 0.430 61.700 61.300 -0.051 0.000 1.961 80 I CB -1.156 36.761 38.000 -0.138 0.000 1.508 80 I HN 0.266 nan 8.210 nan 0.000 0.886 81 H N 2.507 121.515 119.070 -0.103 0.000 2.267 81 H HA -0.156 4.400 4.556 0.000 0.000 0.297 81 H C 0.436 175.603 175.328 -0.268 0.000 1.080 81 H CA 1.926 57.877 56.048 -0.163 0.000 1.278 81 H CB 0.130 29.777 29.762 -0.192 0.000 1.365 81 H HN 0.571 nan 8.280 nan 0.000 0.489 82 H N -0.739 117.781 119.070 -0.916 0.000 2.966 82 H HA 0.374 4.930 4.556 0.000 0.000 0.347 82 H C -1.481 173.532 175.328 -0.524 0.000 1.048 82 H CA -0.678 54.867 56.048 -0.839 0.000 1.295 82 H CB 0.431 29.542 29.762 -1.085 0.000 1.744 82 H HN 0.335 nan 8.280 nan 0.000 0.513 83 I N 5.154 125.043 120.570 -1.134 0.000 2.608 83 I HA 0.617 4.787 4.170 0.000 0.000 0.295 83 I C -1.547 174.109 176.117 -0.768 0.000 1.049 83 I CA -0.898 59.903 61.300 -0.831 0.000 1.063 83 I CB 1.414 39.141 38.000 -0.454 0.000 1.248 83 I HN 0.712 nan 8.210 nan 0.000 0.424 84 R N 5.912 126.154 120.500 -0.431 0.000 2.604 84 R HA 0.416 4.756 4.340 0.000 0.000 0.281 84 R C -1.432 174.846 176.300 -0.036 0.000 1.020 84 R CA -0.773 55.282 56.100 -0.075 0.000 0.899 84 R CB 1.884 32.321 30.300 0.229 0.000 1.205 84 R HN 0.782 nan 8.270 nan 0.000 0.450 85 R N 3.012 123.505 120.500 -0.012 0.000 2.590 85 R HA 0.118 4.458 4.340 0.000 0.000 0.274 85 R C 0.548 176.863 176.300 0.024 0.000 1.061 85 R CA 0.182 56.282 56.100 -0.001 0.000 1.081 85 R CB 0.162 30.462 30.300 -0.001 0.000 0.984 85 R HN 0.690 nan 8.270 nan 0.000 0.448 86 I N 0.482 121.070 120.570 0.029 0.000 3.194 86 I HA 0.134 4.304 4.170 0.000 0.000 0.271 86 I C 0.470 176.606 176.117 0.033 0.000 1.150 86 I CA 1.054 62.377 61.300 0.039 0.000 1.440 86 I CB 0.085 38.115 38.000 0.049 0.000 1.276 86 I HN 0.476 nan 8.210 nan 0.000 0.457 87 S N 1.527 117.248 115.700 0.035 0.000 2.497 87 S HA 0.256 4.726 4.470 0.000 0.000 0.193 87 S C 0.135 174.742 174.600 0.012 0.000 1.360 87 S CA -0.535 57.681 58.200 0.027 0.000 1.204 87 S CB -0.368 62.869 63.200 0.062 0.000 1.171 87 S HN 0.088 nan 8.310 nan 0.000 0.502 88 K N 3.646 124.048 120.400 0.003 0.000 2.586 88 K HA -0.011 4.309 4.320 0.000 0.000 0.280 88 K C -2.262 174.330 176.600 -0.013 0.000 0.972 88 K CA -0.649 55.635 56.287 -0.004 0.000 1.040 88 K CB 0.095 32.593 32.500 -0.005 0.000 0.870 88 K HN 0.220 nan 8.250 nan 0.000 0.497 89 P HA -0.028 nan 4.420 nan 0.000 0.267 89 P C 0.408 177.693 177.300 -0.025 0.000 1.205 89 P CA 0.447 63.535 63.100 -0.021 0.000 0.765 89 P CB 1.098 32.787 31.700 -0.019 0.000 0.828 90 G N 2.320 111.099 108.800 -0.035 0.000 2.284 90 G HA2 -0.125 3.835 3.960 0.000 0.000 0.201 90 G HA3 -0.125 3.835 3.960 0.000 0.000 0.201 90 G C 0.106 174.977 174.900 -0.048 0.000 0.998 90 G CA -0.482 44.596 45.100 -0.036 0.000 0.651 90 G HN 0.623 nan 8.290 nan 0.000 0.489 91 R N -0.220 120.247 120.500 -0.055 0.000 2.585 91 R HA 0.506 4.846 4.340 0.000 0.000 0.288 91 R C -1.273 174.974 176.300 -0.087 0.000 1.194 91 R CA -0.663 55.395 56.100 -0.071 0.000 1.006 91 R CB 1.326 31.600 30.300 -0.043 0.000 1.229 91 R HN 0.162 nan 8.270 nan 0.000 0.412 92 R N 1.509 121.903 120.500 -0.177 0.000 2.363 92 R HA 0.284 4.624 4.340 0.000 0.000 0.297 92 R C -0.373 175.746 176.300 -0.302 0.000 1.208 92 R CA -0.480 55.490 56.100 -0.218 0.000 1.121 92 R CB 1.232 31.319 30.300 -0.354 0.000 1.124 92 R HN 0.245 nan 8.270 nan 0.000 0.561 93 V N 4.920 124.802 119.914 -0.053 0.000 2.399 93 V HA 0.021 4.141 4.120 0.000 0.000 0.245 93 V C -0.010 176.210 176.094 0.210 0.000 1.089 93 V CA -0.142 62.169 62.300 0.017 0.000 1.196 93 V CB -1.091 30.761 31.823 0.048 0.000 1.221 93 V HN 0.391 nan 8.190 nan 0.000 0.482 94 Y N 3.809 124.109 120.300 -0.000 0.000 2.336 94 Y HA 0.594 5.144 4.550 0.000 0.000 0.335 94 Y C 0.360 176.264 175.900 0.005 0.000 1.046 94 Y CA -1.273 56.828 58.100 0.002 0.000 1.198 94 Y CB 1.547 40.005 38.460 -0.002 0.000 1.182 94 Y HN 0.530 nan 8.280 nan 0.000 0.502 95 V N 0.799 120.812 119.914 0.165 0.000 2.808 95 V HA 1.067 5.187 4.120 0.000 0.000 0.308 95 V C -0.311 175.819 176.094 0.061 0.000 1.099 95 V CA -0.604 61.753 62.300 0.095 0.000 0.920 95 V CB 1.601 33.469 31.823 0.075 0.000 1.014 95 V HN 0.827 nan 8.190 nan 0.000 0.425 96 G N 1.304 110.133 108.800 0.048 0.000 3.016 96 G HA2 0.756 4.716 3.960 0.000 0.000 0.270 96 G HA3 0.756 4.716 3.960 0.000 0.000 0.270 96 G C 0.247 175.163 174.900 0.026 0.000 1.352 96 G CA -0.337 44.782 45.100 0.032 0.000 1.060 96 G HN 2.078 nan 8.290 nan 0.000 0.538 97 V N -0.962 118.964 119.914 0.020 0.000 0.690 97 V HA -0.236 3.884 4.120 0.000 0.000 0.092 97 V C 0.721 176.825 176.094 0.018 0.000 0.775 97 V CA 2.882 65.192 62.300 0.017 0.000 3.098 97 V CB -0.516 31.317 31.823 0.016 0.000 0.186 97 V HN 1.351 nan 8.190 nan 0.000 0.077 98 K N 1.891 122.300 120.400 0.016 0.000 2.535 98 K HA 0.338 4.658 4.320 0.000 0.000 0.242 98 K C 0.044 176.654 176.600 0.018 0.000 1.210 98 K CA 0.701 56.998 56.287 0.016 0.000 1.178 98 K CB 0.301 32.809 32.500 0.012 0.000 1.778 98 K HN 0.863 nan 8.250 nan 0.000 0.372 99 E N 1.840 122.053 120.200 0.022 0.000 2.651 99 E HA 0.152 4.502 4.350 0.000 0.000 0.213 99 E C -0.645 175.971 176.600 0.028 0.000 1.028 99 E CA -0.413 56.002 56.400 0.026 0.000 1.183 99 E CB 0.030 29.749 29.700 0.032 0.000 1.188 99 E HN 0.368 nan 8.360 nan 0.000 0.444 100 I N 3.393 123.978 120.570 0.025 0.000 2.352 100 I HA 0.002 4.172 4.170 0.000 0.000 0.303 100 I C -1.142 174.990 176.117 0.025 0.000 1.194 100 I CA -1.526 59.790 61.300 0.027 0.000 1.518 100 I CB -0.246 37.769 38.000 0.024 0.000 1.489 100 I HN 0.018 nan 8.210 nan 0.000 0.702 101 P HA -0.309 nan 4.420 nan 0.000 0.225 101 P C 0.721 178.029 177.300 0.013 0.000 1.154 101 P CA 2.051 65.164 63.100 0.022 0.000 0.933 101 P CB 0.201 31.920 31.700 0.032 0.000 0.790 102 R N -5.220 115.292 120.500 0.019 0.000 2.136 102 R HA -0.067 4.273 4.340 0.000 0.000 0.394 102 R C -0.174 176.131 176.300 0.008 0.000 0.261 102 R CA 0.481 56.588 56.100 0.011 0.000 1.414 102 R CB -1.822 28.476 30.300 -0.004 0.000 1.877 102 R HN 0.130 nan 8.270 nan 0.000 0.217 103 V N 1.565 121.483 119.914 0.008 0.000 3.914 103 V HA -0.264 3.856 4.120 0.000 0.000 0.523 103 V C 0.538 176.586 176.094 -0.076 0.000 0.683 103 V CA 1.114 63.413 62.300 -0.001 0.000 2.047 103 V CB -0.511 31.378 31.823 0.109 0.000 2.437 103 V HN 0.479 nan 8.190 nan 0.000 0.515 104 R N 2.108 122.451 120.500 -0.262 0.000 2.884 104 R HA -0.217 4.123 4.340 0.000 0.000 0.251 104 R C 1.130 177.343 176.300 -0.146 0.000 0.870 104 R CA 1.127 57.036 56.100 -0.318 0.000 0.647 104 R CB -1.248 28.852 30.300 -0.333 0.000 1.415 104 R HN 1.090 nan 8.270 nan 0.000 0.513 105 R N -0.264 120.163 120.500 -0.121 0.000 3.244 105 R HA -0.314 4.026 4.340 0.000 0.000 0.219 105 R C 1.279 177.557 176.300 -0.037 0.000 0.907 105 R CA 2.362 58.422 56.100 -0.067 0.000 0.616 105 R CB -1.467 28.795 30.300 -0.063 0.000 1.138 105 R HN 0.993 nan 8.270 nan 0.000 0.511 106 G N -1.994 106.791 108.800 -0.024 0.000 3.753 106 G HA2 -0.274 3.686 3.960 0.000 0.000 0.196 106 G HA3 -0.274 3.686 3.960 0.000 0.000 0.196 106 G C 0.781 175.704 174.900 0.037 0.000 1.538 106 G CA -0.035 45.070 45.100 0.007 0.000 1.040 106 G HN 0.427 nan 8.290 nan 0.000 0.427 107 L N 1.419 122.670 121.223 0.046 0.000 2.456 107 L HA 0.459 4.799 4.340 0.000 0.000 0.224 107 L C 1.545 178.520 176.870 0.175 0.000 1.148 107 L CA 0.761 55.661 54.840 0.101 0.000 0.825 107 L CB -1.177 40.948 42.059 0.111 0.000 0.937 107 L HN 0.462 nan 8.230 nan 0.000 0.450 108 G N 1.617 110.506 108.800 0.149 0.000 2.651 108 G HA2 0.411 4.371 3.960 0.000 0.000 0.260 108 G HA3 0.411 4.371 3.960 0.000 0.000 0.260 108 G C -0.440 174.594 174.900 0.223 0.000 1.216 108 G CA -0.332 44.912 45.100 0.241 0.000 0.913 108 G HN 0.364 nan 8.290 nan 0.000 0.535 109 I N -1.369 119.354 120.570 0.254 0.000 2.439 109 I HA 0.732 4.902 4.170 0.000 0.000 0.285 109 I C -0.184 176.012 176.117 0.132 0.000 1.021 109 I CA -1.072 60.346 61.300 0.197 0.000 1.091 109 I CB 1.826 39.978 38.000 0.255 0.000 1.242 109 I HN 0.531 nan 8.210 nan 0.000 0.439 110 A N 7.744 130.623 122.820 0.099 0.000 2.258 110 A HA 0.817 5.137 4.320 0.000 0.000 0.316 110 A C -0.926 176.693 177.584 0.058 0.000 1.279 110 A CA -0.428 51.653 52.037 0.074 0.000 0.876 110 A CB 0.506 19.544 19.000 0.064 0.000 1.170 110 A HN 0.655 nan 8.150 nan 0.000 0.520 111 I N 3.111 123.708 120.570 0.045 0.000 2.509 111 I HA 0.662 4.832 4.170 0.000 0.000 0.293 111 I C -0.056 176.088 176.117 0.045 0.000 1.020 111 I CA -0.321 61.001 61.300 0.036 0.000 1.088 111 I CB 1.722 39.732 38.000 0.017 0.000 1.267 111 I HN 0.776 nan 8.210 nan 0.000 0.430 112 L N 2.126 123.378 121.223 0.047 0.000 2.510 112 L HA 0.855 5.195 4.340 0.000 0.000 0.252 112 L C -1.015 175.907 176.870 0.087 0.000 1.091 112 L CA -0.591 54.291 54.840 0.071 0.000 0.888 112 L CB 2.251 44.346 42.059 0.060 0.000 1.507 112 L HN 0.485 nan 8.230 nan 0.000 0.407 113 S N 0.427 116.206 115.700 0.131 0.000 2.596 113 S HA 0.700 5.170 4.470 0.000 0.000 0.318 113 S C -0.430 174.211 174.600 0.068 0.000 1.097 113 S CA 0.257 58.561 58.200 0.173 0.000 1.080 113 S CB 0.719 64.189 63.200 0.450 0.000 0.991 113 S HN 1.060 nan 8.310 nan 0.000 0.471 114 T N 0.862 115.438 114.554 0.036 0.000 2.762 114 T HA 0.456 4.806 4.350 0.000 0.000 0.272 114 T C 1.136 175.834 174.700 -0.003 0.000 0.982 114 T CA -0.125 61.973 62.100 -0.002 0.000 1.013 114 T CB 0.852 69.721 68.868 0.001 0.000 1.309 114 T HN 0.420 nan 8.240 nan 0.000 0.572 115 S N -0.065 115.625 115.700 -0.016 0.000 2.571 115 S HA -0.036 4.434 4.470 0.000 0.000 0.245 115 S C 0.706 175.305 174.600 -0.002 0.000 0.976 115 S CA 0.629 58.822 58.200 -0.012 0.000 0.954 115 S CB -0.693 62.497 63.200 -0.015 0.000 0.756 115 S HN 0.566 nan 8.310 nan 0.000 0.535 116 K N 0.922 121.322 120.400 0.001 0.000 2.478 116 K HA 0.421 4.741 4.320 0.000 0.000 0.205 116 K C 1.083 177.680 176.600 -0.004 0.000 1.033 116 K CA 0.383 56.669 56.287 -0.001 0.000 1.091 116 K CB -0.230 32.269 32.500 -0.001 0.000 0.844 116 K HN 0.347 nan 8.250 nan 0.000 0.507 117 G N 0.419 109.223 108.800 0.006 0.000 2.499 117 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 117 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 117 G C -0.393 174.490 174.900 -0.028 0.000 1.251 117 G CA -0.413 44.679 45.100 -0.012 0.000 0.917 117 G HN -0.020 nan 8.290 nan 0.000 0.580 118 V N 1.591 121.440 119.914 -0.109 0.000 3.185 118 V HA 0.646 4.766 4.120 0.000 0.000 0.305 118 V C 0.719 176.786 176.094 -0.045 0.000 1.090 118 V CA 0.052 62.290 62.300 -0.103 0.000 1.107 118 V CB 1.112 32.828 31.823 -0.178 0.000 1.061 118 V HN 0.826 nan 8.190 nan 0.000 0.480 119 L N 1.440 122.652 121.223 -0.018 0.000 2.838 119 L HA 0.622 4.962 4.340 0.000 0.000 0.266 119 L C -0.405 176.471 176.870 0.010 0.000 1.040 119 L CA -0.349 54.489 54.840 -0.003 0.000 0.906 119 L CB 1.862 43.925 42.059 0.006 0.000 1.501 119 L HN 0.873 nan 8.230 nan 0.000 0.407 120 T N -3.202 111.363 114.554 0.019 0.000 2.903 120 T HA 0.480 4.830 4.350 0.000 0.000 0.299 120 T C 0.236 174.957 174.700 0.035 0.000 1.093 120 T CA -0.168 61.952 62.100 0.033 0.000 1.002 120 T CB 2.368 71.261 68.868 0.042 0.000 1.127 120 T HN 0.706 nan 8.240 nan 0.000 0.488 121 D N 1.663 122.089 120.400 0.044 0.000 3.697 121 D HA -0.386 4.254 4.640 0.000 0.000 0.403 121 D C 1.872 178.190 176.300 0.031 0.000 0.631 121 D CA 3.236 57.261 54.000 0.041 0.000 0.949 121 D CB 0.168 40.998 40.800 0.051 0.000 0.337 121 D HN 0.852 nan 8.370 nan 0.000 0.226 122 R N 0.879 121.397 120.500 0.030 0.000 2.206 122 R HA -0.288 4.052 4.340 0.000 0.000 0.240 122 R C 2.205 178.517 176.300 0.019 0.000 1.117 122 R CA 2.455 58.569 56.100 0.023 0.000 0.915 122 R CB -1.682 28.631 30.300 0.022 0.000 0.888 122 R HN 0.667 nan 8.270 nan 0.000 0.432 123 E N 1.791 122.003 120.200 0.019 0.000 2.132 123 E HA -0.353 3.997 4.350 0.000 0.000 0.218 123 E C 1.846 178.455 176.600 0.014 0.000 1.058 123 E CA 2.443 58.852 56.400 0.015 0.000 0.882 123 E CB -0.550 29.158 29.700 0.014 0.000 0.774 123 E HN 0.423 nan 8.360 nan 0.000 0.467 124 A N 2.005 124.835 122.820 0.016 0.000 1.859 124 A HA -0.266 4.054 4.320 0.000 0.000 0.218 124 A C 2.488 180.080 177.584 0.015 0.000 1.209 124 A CA 2.494 54.541 52.037 0.015 0.000 0.639 124 A CB -0.991 18.021 19.000 0.020 0.000 0.835 124 A HN 0.413 nan 8.150 nan 0.000 0.450 125 R N 0.133 120.643 120.500 0.017 0.000 2.168 125 R HA -0.314 4.026 4.340 0.000 0.000 0.242 125 R C 2.288 178.596 176.300 0.012 0.000 1.123 125 R CA 2.704 58.813 56.100 0.015 0.000 0.928 125 R CB -0.360 29.950 30.300 0.016 0.000 0.873 125 R HN 0.668 nan 8.270 nan 0.000 0.434 126 K N 0.337 120.744 120.400 0.011 0.000 2.209 126 K HA -0.122 4.198 4.320 0.000 0.000 0.204 126 K C 1.847 178.452 176.600 0.008 0.000 1.048 126 K CA 1.303 57.595 56.287 0.009 0.000 0.940 126 K CB -0.516 31.989 32.500 0.008 0.000 0.729 126 K HN 0.203 nan 8.250 nan 0.000 0.451 127 L N 0.610 121.838 121.223 0.008 0.000 2.341 127 L HA 0.180 4.520 4.340 0.000 0.000 0.214 127 L C 0.371 177.245 176.870 0.007 0.000 1.115 127 L CA 1.471 56.315 54.840 0.006 0.000 0.820 127 L CB -1.442 40.620 42.059 0.006 0.000 0.944 127 L HN 0.664 nan 8.230 nan 0.000 0.452 128 G N 0.927 109.732 108.800 0.008 0.000 2.330 128 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 128 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 128 G C -0.424 174.481 174.900 0.008 0.000 0.818 128 G CA 0.634 45.740 45.100 0.009 0.000 1.189 128 G HN 0.304 nan 8.290 nan 0.000 0.337 129 V N 2.215 122.134 119.914 0.009 0.000 3.089 129 V HA 1.064 5.184 4.120 0.000 0.000 0.312 129 V C 0.606 176.706 176.094 0.010 0.000 1.433 129 V CA 0.306 62.609 62.300 0.007 0.000 1.025 129 V CB 2.070 33.895 31.823 0.003 0.000 1.077 129 V HN 2.025 nan 8.190 nan 0.000 0.478 130 G N -1.134 107.669 108.800 0.005 0.000 2.759 130 G HA2 0.738 4.698 3.960 0.000 0.000 0.297 130 G HA3 0.738 4.698 3.960 0.000 0.000 0.297 130 G C -0.820 174.071 174.900 -0.014 0.000 1.434 130 G CA 0.105 45.211 45.100 0.009 0.000 0.980 130 G HN 1.409 nan 8.290 nan 0.000 0.531 131 G N -0.516 108.279 108.800 -0.008 0.000 2.687 131 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 131 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 131 G C -1.137 173.753 174.900 -0.016 0.000 1.420 131 G CA -0.668 44.400 45.100 -0.054 0.000 0.796 131 G HN 0.702 nan 8.290 nan 0.000 0.485 132 E N -0.576 119.585 120.200 -0.066 0.000 2.383 132 E HA 0.246 4.596 4.350 0.000 0.000 0.264 132 E C -0.122 176.544 176.600 0.109 0.000 1.050 132 E CA -0.329 56.137 56.400 0.111 0.000 0.896 132 E CB 0.541 30.270 29.700 0.049 0.000 0.982 132 E HN 0.253 nan 8.360 nan 0.000 0.424 133 L N 6.754 128.055 121.223 0.130 0.000 2.358 133 L HA 0.161 4.501 4.340 0.000 0.000 0.274 133 L C 1.355 178.273 176.870 0.081 0.000 1.136 133 L CA -0.343 54.551 54.840 0.090 0.000 0.970 133 L CB -0.116 41.990 42.059 0.078 0.000 1.314 133 L HN 0.826 nan 8.230 nan 0.000 0.427 134 I N 1.788 122.411 120.570 0.088 0.000 2.148 134 I HA -0.365 3.805 4.170 0.000 0.000 0.229 134 I C 1.128 177.279 176.117 0.056 0.000 0.993 134 I CA 1.996 63.351 61.300 0.092 0.000 1.295 134 I CB -0.032 38.047 38.000 0.132 0.000 1.004 134 I HN 0.839 nan 8.210 nan 0.000 0.386 135 C N -1.284 118.040 119.300 0.040 0.000 3.209 135 C HA 0.539 4.999 4.460 0.000 0.000 0.353 135 C C -1.462 173.527 174.990 -0.001 0.000 1.436 135 C CA -0.773 58.252 59.018 0.012 0.000 1.186 135 C CB 1.143 28.873 27.740 -0.016 0.000 1.550 135 C HN 0.625 nan 8.230 nan 0.000 0.435 136 E N 1.050 121.233 120.200 -0.028 0.000 2.460 136 E HA 0.869 5.219 4.350 0.000 0.000 0.277 136 E C -1.556 174.964 176.600 -0.134 0.000 1.010 136 E CA -0.553 55.832 56.400 -0.025 0.000 0.838 136 E CB 1.229 30.969 29.700 0.067 0.000 1.448 136 E HN 1.419 nan 8.360 nan 0.000 0.462 137 V N 0.014 119.869 119.914 -0.099 0.000 3.206 137 V HA 0.819 4.939 4.120 0.000 0.000 0.305 137 V C -0.951 175.204 176.094 0.101 0.000 1.257 137 V CA -0.304 61.834 62.300 -0.270 0.000 1.057 137 V CB 2.121 33.563 31.823 -0.634 0.000 1.075 137 V HN 0.914 nan 8.190 nan 0.000 0.443 138 W N 0.000 121.298 121.300 -0.003 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.463 57.345 0.197 0.000 1.226 138 W CB 0.000 29.577 29.460 0.195 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535