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 2xfz_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.664 176.600 0.106 0.000 1.382 2 E CA 0.000 56.409 56.400 0.014 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 Q N -0.483 119.336 119.800 0.030 0.000 2.712 3 Q HA 0.555 4.895 4.340 0.000 0.000 0.267 3 Q C -1.417 174.714 176.000 0.218 0.000 1.062 3 Q CA -0.948 54.997 55.803 0.237 0.000 0.888 3 Q CB 1.698 30.526 28.738 0.149 0.000 1.374 3 Q HN 0.041 nan 8.270 nan 0.000 0.498 4 Y N -0.239 120.146 120.300 0.142 0.000 2.433 4 Y HA 0.414 4.964 4.550 0.000 0.000 0.337 4 Y C -1.365 174.661 175.900 0.211 0.000 1.026 4 Y CA -1.044 57.162 58.100 0.178 0.000 1.037 4 Y CB 1.207 39.787 38.460 0.200 0.000 1.245 4 Y HN 0.544 nan 8.280 nan 0.000 0.443 5 Y N 1.042 121.480 120.300 0.230 0.000 2.485 5 Y HA 0.884 5.434 4.550 0.000 0.000 0.345 5 Y C -0.403 175.599 175.900 0.169 0.000 0.998 5 Y CA -1.007 57.219 58.100 0.209 0.000 1.059 5 Y CB 2.304 40.860 38.460 0.161 0.000 1.234 5 Y HN 0.727 nan 8.280 nan 0.000 0.461 6 G N 3.000 111.248 108.800 -0.921 0.000 2.739 6 G HA2 0.432 4.392 3.960 0.000 0.000 0.292 6 G HA3 0.432 4.392 3.960 0.000 0.000 0.292 6 G C -1.294 173.154 174.900 -0.753 0.000 1.444 6 G CA -0.764 43.987 45.100 -0.582 0.000 1.144 6 G HN 0.642 nan 8.290 nan 0.000 0.550 7 T N 0.353 114.710 114.554 -0.328 0.000 2.766 7 T HA 0.555 4.905 4.350 0.000 0.000 0.295 7 T C 0.777 175.429 174.700 -0.080 0.000 1.024 7 T CA 0.542 62.590 62.100 -0.087 0.000 1.018 7 T CB 1.446 70.381 68.868 0.111 0.000 1.002 7 T HN 1.130 nan 8.240 nan 0.000 0.532 8 G N 1.157 109.941 108.800 -0.026 0.000 3.317 8 G HA2 0.452 4.412 3.960 0.000 0.000 0.308 8 G HA3 0.452 4.412 3.960 0.000 0.000 0.308 8 G C -0.690 174.214 174.900 0.006 0.000 1.535 8 G CA -0.722 44.364 45.100 -0.023 0.000 0.788 8 G HN 0.479 nan 8.290 nan 0.000 0.478 9 R N 1.688 122.198 120.500 0.017 0.000 2.229 9 R HA 0.601 4.941 4.340 0.000 0.000 0.332 9 R C -0.372 175.939 176.300 0.018 0.000 0.989 9 R CA -0.836 55.278 56.100 0.023 0.000 0.842 9 R CB 1.530 31.848 30.300 0.030 0.000 1.119 9 R HN 0.181 nan 8.270 nan 0.000 0.456 10 R N 3.398 123.908 120.500 0.017 0.000 2.818 10 R HA 0.082 4.422 4.340 0.000 0.000 0.258 10 R C -1.440 174.868 176.300 0.013 0.000 1.797 10 R CA -0.565 55.543 56.100 0.013 0.000 1.532 10 R CB 0.094 30.399 30.300 0.008 0.000 1.413 10 R HN 0.759 nan 8.270 nan 0.000 0.622 11 K N 3.027 123.436 120.400 0.014 0.000 5.946 11 K HA -0.150 4.170 4.320 0.000 0.000 0.541 11 K C -0.137 176.473 176.600 0.017 0.000 1.298 11 K CA 1.122 57.417 56.287 0.013 0.000 1.487 11 K CB -0.154 32.351 32.500 0.009 0.000 1.783 11 K HN 0.664 nan 8.250 nan 0.000 0.380 12 E N -2.452 117.760 120.200 0.019 0.000 3.449 12 E HA -0.287 4.063 4.350 0.000 0.000 0.289 12 E C -0.232 176.385 176.600 0.027 0.000 0.870 12 E CA 1.952 58.365 56.400 0.022 0.000 0.946 12 E CB -1.446 28.265 29.700 0.020 0.000 1.476 12 E HN 0.727 nan 8.360 nan 0.000 0.466 13 A N 0.933 123.770 122.820 0.029 0.000 2.399 13 A HA 0.548 4.868 4.320 0.000 0.000 0.327 13 A C 0.095 177.699 177.584 0.034 0.000 1.367 13 A CA -0.475 51.584 52.037 0.038 0.000 0.842 13 A CB 0.958 19.985 19.000 0.044 0.000 1.142 13 A HN -0.023 nan 8.150 nan 0.000 0.495 14 V N 1.255 121.189 119.914 0.033 0.000 2.713 14 V HA 0.846 4.966 4.120 0.000 0.000 0.307 14 V C 0.577 176.682 176.094 0.019 0.000 1.052 14 V CA -0.031 62.286 62.300 0.029 0.000 0.967 14 V CB 1.524 33.369 31.823 0.037 0.000 1.019 14 V HN 1.138 nan 8.190 nan 0.000 0.459 15 A N 3.834 126.658 122.820 0.006 0.000 2.515 15 A HA 0.973 5.293 4.320 0.000 0.000 0.296 15 A C -0.962 176.597 177.584 -0.043 0.000 1.094 15 A CA -0.929 51.089 52.037 -0.032 0.000 0.718 15 A CB 1.887 20.861 19.000 -0.043 0.000 1.307 15 A HN 0.756 nan 8.150 nan 0.000 0.408 16 R N -0.078 120.362 120.500 -0.101 0.000 2.513 16 R HA 0.591 4.931 4.340 0.000 0.000 0.301 16 R C -1.382 174.731 176.300 -0.310 0.000 0.968 16 R CA -0.468 55.599 56.100 -0.054 0.000 0.872 16 R CB 1.926 32.344 30.300 0.197 0.000 1.177 16 R HN 0.400 nan 8.270 nan 0.000 0.444 17 V N 4.640 124.362 119.914 -0.319 0.000 2.347 17 V HA 0.435 4.555 4.120 0.000 0.000 0.280 17 V C -0.562 175.706 176.094 0.290 0.000 1.021 17 V CA -0.421 61.773 62.300 -0.175 0.000 0.847 17 V CB 0.727 32.434 31.823 -0.193 0.000 0.990 17 V HN 0.652 nan 8.190 nan 0.000 0.444 18 F N 5.858 125.896 119.950 0.146 0.000 2.307 18 F HA 0.495 5.022 4.527 0.000 0.000 0.369 18 F C 0.077 175.974 175.800 0.162 0.000 1.076 18 F CA -0.728 57.403 58.000 0.219 0.000 1.149 18 F CB 0.943 40.096 39.000 0.255 0.000 1.410 18 F HN 0.234 nan 8.300 nan 0.000 0.481 19 L N 4.561 125.986 121.223 0.336 0.000 2.334 19 L HA 0.619 4.959 4.340 0.000 0.000 0.277 19 L C -0.230 176.820 176.870 0.300 0.000 1.075 19 L CA -0.594 54.383 54.840 0.229 0.000 0.804 19 L CB 1.503 43.596 42.059 0.057 0.000 1.174 19 L HN 0.572 nan 8.230 nan 0.000 0.438 20 R N 2.827 123.484 120.500 0.261 0.000 2.535 20 R HA 0.331 4.671 4.340 0.000 0.000 0.274 20 R C -2.767 173.611 176.300 0.131 0.000 1.090 20 R CA -2.012 54.226 56.100 0.230 0.000 0.930 20 R CB 1.704 32.091 30.300 0.144 0.000 1.223 20 R HN 0.247 nan 8.270 nan 0.000 0.441 21 P HA 0.027 nan 4.420 nan 0.000 0.261 21 P C -0.258 176.864 177.300 -0.297 0.000 1.203 21 P CA 0.468 63.260 63.100 -0.513 0.000 0.767 21 P CB 0.889 32.328 31.700 -0.435 0.000 0.785 22 G N 3.203 111.828 108.800 -0.290 0.000 3.321 22 G HA2 0.134 4.094 3.960 0.000 0.000 0.169 22 G HA3 0.134 4.094 3.960 0.000 0.000 0.169 22 G C 0.124 174.960 174.900 -0.107 0.000 1.153 22 G CA -0.281 44.739 45.100 -0.133 0.000 1.007 22 G HN 0.499 nan 8.290 nan 0.000 0.668 23 N N -1.590 117.088 118.700 -0.036 0.000 2.168 23 N HA 0.444 5.184 4.740 0.000 0.000 0.216 23 N C 1.006 176.528 175.510 0.021 0.000 1.259 23 N CA 0.750 53.794 53.050 -0.011 0.000 0.902 23 N CB 1.835 40.318 38.487 -0.006 0.000 1.079 23 N HN 1.136 nan 8.380 nan 0.000 0.507 24 G N 2.439 111.259 108.800 0.033 0.000 1.695 24 G HA2 -0.193 3.767 3.960 0.000 0.000 0.089 24 G HA3 -0.193 3.767 3.960 0.000 0.000 0.089 24 G C -1.486 173.433 174.900 0.032 0.000 1.061 24 G CA -0.288 44.836 45.100 0.040 0.000 1.207 24 G HN 0.433 nan 8.290 nan 0.000 0.389 25 K N 0.599 121.021 120.400 0.036 0.000 4.787 25 K HA 0.031 4.351 4.320 0.000 0.000 0.332 25 K C -0.402 176.221 176.600 0.039 0.000 0.668 25 K CA 0.725 57.039 56.287 0.046 0.000 0.811 25 K CB -1.059 31.470 32.500 0.048 0.000 2.057 25 K HN 0.787 nan 8.250 nan 0.000 0.333 26 V N 2.861 122.781 119.914 0.010 0.000 2.628 26 V HA 0.490 4.610 4.120 0.000 0.000 0.306 26 V C 0.217 176.310 176.094 -0.002 0.000 1.045 26 V CA -0.654 61.630 62.300 -0.027 0.000 0.905 26 V CB 2.163 33.896 31.823 -0.149 0.000 0.997 26 V HN 0.852 nan 8.190 nan 0.000 0.436 27 T N 2.667 117.228 114.554 0.012 0.000 2.883 27 T HA 0.777 5.127 4.350 0.000 0.000 0.301 27 T C -1.187 173.424 174.700 -0.148 0.000 1.158 27 T CA -0.367 61.733 62.100 0.000 0.000 1.007 27 T CB 2.174 71.072 68.868 0.050 0.000 1.186 27 T HN 0.429 nan 8.240 nan 0.000 0.499 28 V N 1.946 121.711 119.914 -0.248 0.000 3.147 28 V HA 0.495 4.615 4.120 0.000 0.000 0.306 28 V C -0.769 175.008 176.094 -0.529 0.000 1.209 28 V CA -1.286 60.747 62.300 -0.444 0.000 1.023 28 V CB 2.161 33.792 31.823 -0.320 0.000 1.059 28 V HN 1.005 nan 8.190 nan 0.000 0.435 29 N N 2.334 120.697 118.700 -0.561 0.000 2.665 29 N HA -0.192 4.548 4.740 0.000 0.000 0.306 29 N C 1.189 176.449 175.510 -0.417 0.000 1.244 29 N CA 1.288 54.057 53.050 -0.468 0.000 0.715 29 N CB -0.223 37.978 38.487 -0.478 0.000 1.011 29 N HN 1.559 nan 8.380 nan 0.000 0.547 30 G N 0.467 109.116 108.800 -0.251 0.000 2.485 30 G HA2 -0.271 3.689 3.960 0.000 0.000 0.315 30 G HA3 -0.271 3.689 3.960 0.000 0.000 0.315 30 G C 0.182 174.981 174.900 -0.167 0.000 0.914 30 G CA 1.671 46.682 45.100 -0.149 0.000 0.889 30 G HN 0.925 nan 8.290 nan 0.000 0.512 31 Q N -1.201 118.469 119.800 -0.216 0.000 2.617 31 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 31 Q C -0.397 175.538 176.000 -0.109 0.000 0.967 31 Q CA -0.343 55.364 55.803 -0.161 0.000 0.887 31 Q CB 0.653 29.266 28.738 -0.209 0.000 1.516 31 Q HN 0.153 nan 8.270 nan 0.000 0.395 32 D N 0.331 120.726 120.400 -0.009 0.000 2.243 32 D HA 0.016 4.656 4.640 0.000 0.000 0.237 32 D C 0.209 176.592 176.300 0.139 0.000 1.364 32 D CA 0.429 54.467 54.000 0.064 0.000 0.927 32 D CB 0.309 41.150 40.800 0.068 0.000 1.216 32 D HN 0.414 nan 8.370 nan 0.000 0.517 33 F N 0.484 120.446 119.950 0.020 0.000 2.204 33 F HA 0.156 4.683 4.527 0.000 0.000 0.276 33 F C 1.717 177.573 175.800 0.094 0.000 1.085 33 F CA 0.635 58.670 58.000 0.058 0.000 1.160 33 F CB -0.989 38.046 39.000 0.058 0.000 1.091 33 F HN 0.294 nan 8.300 nan 0.000 0.522 34 N N 0.721 119.291 118.700 -0.216 0.000 2.651 34 N HA -0.124 4.616 4.740 0.000 0.000 0.193 34 N C 1.009 176.421 175.510 -0.164 0.000 1.149 34 N CA 1.057 53.912 53.050 -0.325 0.000 0.933 34 N CB -0.247 38.172 38.487 -0.114 0.000 0.974 34 N HN 0.590 nan 8.380 nan 0.000 0.448 35 E N -1.941 118.214 120.200 -0.075 0.000 2.606 35 E HA 0.035 4.385 4.350 0.000 0.000 0.224 35 E C 0.586 177.198 176.600 0.019 0.000 0.930 35 E CA -0.191 56.194 56.400 -0.024 0.000 1.125 35 E CB 0.199 29.903 29.700 0.006 0.000 1.123 35 E HN 0.345 nan 8.360 nan 0.000 0.522 36 Y N -0.474 119.743 120.300 -0.140 0.000 2.353 36 Y HA 0.267 4.817 4.550 0.000 0.000 0.294 36 Y C 0.249 176.082 175.900 -0.112 0.000 1.135 36 Y CA 0.591 58.577 58.100 -0.189 0.000 1.176 36 Y CB 0.437 38.700 38.460 -0.329 0.000 1.124 36 Y HN -0.092 nan 8.280 nan 0.000 0.537 37 F N 2.599 122.360 119.950 -0.315 0.000 2.732 37 F HA 0.265 4.792 4.527 0.000 0.000 0.312 37 F C 0.427 176.008 175.800 -0.365 0.000 1.240 37 F CA -0.631 57.123 58.000 -0.410 0.000 1.211 37 F CB 0.000 38.832 39.000 -0.281 0.000 1.331 37 F HN 0.084 nan 8.300 nan 0.000 0.537 38 Q N 0.032 119.773 119.800 -0.098 0.000 2.256 38 Q HA 0.490 4.830 4.340 0.000 0.000 0.232 38 Q C 1.192 177.136 176.000 -0.092 0.000 0.965 38 Q CA 0.756 56.489 55.803 -0.117 0.000 0.908 38 Q CB 1.607 30.292 28.738 -0.088 0.000 1.209 38 Q HN 0.612 nan 8.270 nan 0.000 0.489 39 G N 2.269 111.017 108.800 -0.085 0.000 5.229 39 G HA2 -0.349 3.611 3.960 0.000 0.000 0.250 39 G HA3 -0.349 3.611 3.960 0.000 0.000 0.250 39 G C 0.184 175.036 174.900 -0.079 0.000 1.380 39 G CA 0.238 45.296 45.100 -0.070 0.000 0.933 39 G HN 0.686 nan 8.290 nan 0.000 0.731 40 L N 2.492 123.658 121.223 -0.096 0.000 2.827 40 L HA 0.290 4.630 4.340 0.000 0.000 0.280 40 L C 1.281 178.082 176.870 -0.116 0.000 1.122 40 L CA -0.009 54.762 54.840 -0.114 0.000 1.044 40 L CB 0.315 42.278 42.059 -0.161 0.000 1.402 40 L HN 0.269 nan 8.230 nan 0.000 0.467 41 V N 5.190 125.053 119.914 -0.085 0.000 3.478 41 V HA 0.012 4.132 4.120 0.000 0.000 0.323 41 V C 1.760 177.817 176.094 -0.062 0.000 1.241 41 V CA 0.421 62.681 62.300 -0.067 0.000 1.274 41 V CB -0.906 30.890 31.823 -0.045 0.000 1.115 41 V HN 0.775 nan 8.190 nan 0.000 0.424 42 R N 0.821 121.267 120.500 -0.089 0.000 2.365 42 R HA 0.256 4.596 4.340 0.000 0.000 0.223 42 R C 1.710 177.948 176.300 -0.103 0.000 0.899 42 R CA 0.954 57.003 56.100 -0.086 0.000 1.059 42 R CB 0.378 30.621 30.300 -0.095 0.000 1.086 42 R HN 0.445 nan 8.270 nan 0.000 0.522 43 A N 0.820 123.566 122.820 -0.123 0.000 2.021 43 A HA -0.008 4.312 4.320 0.000 0.000 0.216 43 A C 1.769 179.385 177.584 0.054 0.000 1.163 43 A CA 0.862 52.834 52.037 -0.108 0.000 0.676 43 A CB -0.305 18.574 19.000 -0.203 0.000 0.818 43 A HN 0.179 nan 8.150 nan 0.000 0.453 44 V N -2.678 117.276 119.914 0.066 0.000 3.467 44 V HA 0.098 4.218 4.120 0.000 0.000 0.275 44 V C 1.682 177.800 176.094 0.041 0.000 1.230 44 V CA 1.329 63.702 62.300 0.120 0.000 1.196 44 V CB -1.640 30.227 31.823 0.074 0.000 0.884 44 V HN 0.462 nan 8.190 nan 0.000 0.548 45 A N 0.068 122.881 122.820 -0.011 0.000 2.115 45 A HA 0.598 4.918 4.320 0.000 0.000 0.211 45 A C 2.289 179.777 177.584 -0.159 0.000 1.169 45 A CA 0.855 52.844 52.037 -0.079 0.000 0.787 45 A CB -0.324 18.629 19.000 -0.079 0.000 0.858 45 A HN 0.893 nan 8.150 nan 0.000 0.474 46 A N -0.495 122.256 122.820 -0.114 0.000 2.178 46 A HA 0.105 4.426 4.320 0.000 0.000 0.218 46 A C 1.523 178.985 177.584 -0.204 0.000 1.157 46 A CA 1.157 53.096 52.037 -0.164 0.000 0.689 46 A CB -0.345 18.605 19.000 -0.083 0.000 0.787 46 A HN 0.369 nan 8.150 nan 0.000 0.465 47 L N -1.217 119.913 121.223 -0.156 0.000 2.607 47 L HA 0.178 4.519 4.340 0.000 0.000 0.228 47 L C 1.910 178.693 176.870 -0.144 0.000 1.123 47 L CA 1.001 55.753 54.840 -0.147 0.000 0.890 47 L CB -0.184 41.826 42.059 -0.081 0.000 1.103 47 L HN 0.331 nan 8.230 nan 0.000 0.468 48 E N 0.959 121.040 120.200 -0.199 0.000 2.107 48 E HA -0.064 4.287 4.350 0.000 0.000 0.191 48 E C -0.675 175.794 176.600 -0.218 0.000 0.982 48 E CA 0.840 57.133 56.400 -0.178 0.000 0.809 48 E CB -0.799 28.792 29.700 -0.180 0.000 0.756 48 E HN 0.245 nan 8.360 nan 0.000 0.459 49 P HA -0.127 nan 4.420 nan 0.000 0.228 49 P C 1.029 178.291 177.300 -0.064 0.000 1.151 49 P CA 0.987 63.899 63.100 -0.314 0.000 0.770 49 P CB 0.092 31.500 31.700 -0.486 0.000 0.786 50 L N -0.438 120.712 121.223 -0.121 0.000 2.084 50 L HA 0.069 4.410 4.340 0.000 0.000 0.202 50 L C 2.756 179.600 176.870 -0.043 0.000 1.074 50 L CA 0.931 55.698 54.840 -0.121 0.000 0.757 50 L CB -0.879 41.092 42.059 -0.148 0.000 0.918 50 L HN -0.196 nan 8.230 nan 0.000 0.444 51 R N 0.688 121.181 120.500 -0.012 0.000 2.303 51 R HA -0.108 4.232 4.340 0.000 0.000 0.225 51 R C 1.945 178.282 176.300 0.063 0.000 1.114 51 R CA 0.956 57.073 56.100 0.027 0.000 1.007 51 R CB -0.406 29.911 30.300 0.028 0.000 0.861 51 R HN 0.356 nan 8.270 nan 0.000 0.471 52 A N 0.591 123.467 122.820 0.093 0.000 2.251 52 A HA 0.027 4.347 4.320 0.000 0.000 0.209 52 A C 2.134 179.795 177.584 0.129 0.000 1.187 52 A CA 0.407 52.517 52.037 0.121 0.000 0.823 52 A CB -0.182 18.934 19.000 0.193 0.000 0.846 52 A HN 0.195 nan 8.150 nan 0.000 0.486 53 V N -1.345 118.655 119.914 0.144 0.000 2.223 53 V HA -0.175 3.945 4.120 0.000 0.000 0.244 53 V C 0.701 176.953 176.094 0.262 0.000 1.045 53 V CA 2.039 64.520 62.300 0.301 0.000 1.000 53 V CB -1.034 30.896 31.823 0.179 0.000 0.635 53 V HN 0.389 nan 8.190 nan 0.000 0.445 54 D N 1.605 122.057 120.400 0.086 0.000 3.057 54 D HA 0.559 5.199 4.640 0.000 0.000 0.246 54 D C 0.790 177.131 176.300 0.069 0.000 1.238 54 D CA 0.732 54.771 54.000 0.064 0.000 0.949 54 D CB 0.208 41.044 40.800 0.060 0.000 1.086 54 D HN 0.614 nan 8.370 nan 0.000 0.487 55 A N 0.854 123.701 122.820 0.045 0.000 2.416 55 A HA 0.098 4.418 4.320 0.000 0.000 0.252 55 A C 1.717 179.336 177.584 0.057 0.000 1.353 55 A CA -0.206 51.870 52.037 0.066 0.000 0.996 55 A CB -0.683 18.246 19.000 -0.119 0.000 0.961 55 A HN 0.556 nan 8.150 nan 0.000 0.523 56 L N -0.109 121.142 121.223 0.047 0.000 1.924 56 L HA -0.074 4.266 4.340 0.000 0.000 0.222 56 L C 1.563 178.464 176.870 0.052 0.000 1.081 56 L CA 1.887 56.747 54.840 0.033 0.000 0.780 56 L CB -0.283 41.797 42.059 0.034 0.000 0.891 56 L HN 0.409 nan 8.230 nan 0.000 0.434 57 G N -1.010 107.828 108.800 0.062 0.000 3.628 57 G HA2 0.360 4.320 3.960 0.000 0.000 0.328 57 G HA3 0.360 4.320 3.960 0.000 0.000 0.328 57 G C 0.412 175.357 174.900 0.076 0.000 1.200 57 G CA -0.331 44.805 45.100 0.061 0.000 1.364 57 G HN 0.441 nan 8.290 nan 0.000 0.503 58 R N 0.662 121.242 120.500 0.133 0.000 2.636 58 R HA 0.287 4.627 4.340 0.000 0.000 0.259 58 R C -0.681 175.625 176.300 0.011 0.000 0.970 58 R CA -0.015 56.155 56.100 0.117 0.000 1.107 58 R CB 0.587 31.035 30.300 0.246 0.000 1.687 58 R HN 0.357 nan 8.270 nan 0.000 0.527 59 F N -0.100 119.823 119.950 -0.045 0.000 2.691 59 F HA 0.523 5.050 4.527 0.000 0.000 0.334 59 F C -0.429 175.349 175.800 -0.038 0.000 1.107 59 F CA -0.853 57.115 58.000 -0.054 0.000 0.991 59 F CB 1.431 40.365 39.000 -0.110 0.000 1.400 59 F HN -0.233 nan 8.300 nan 0.000 0.503 60 D N -0.151 120.357 120.400 0.179 0.000 2.547 60 D HA 0.776 5.416 4.640 0.000 0.000 0.231 60 D C -1.387 174.990 176.300 0.129 0.000 1.099 60 D CA -0.386 53.680 54.000 0.110 0.000 0.901 60 D CB 2.204 43.051 40.800 0.077 0.000 1.478 60 D HN 0.728 nan 8.370 nan 0.000 0.471 61 A N 0.765 123.652 122.820 0.112 0.000 2.582 61 A HA 0.497 4.817 4.320 0.000 0.000 0.297 61 A C -2.146 175.542 177.584 0.172 0.000 1.059 61 A CA -0.658 51.462 52.037 0.138 0.000 0.705 61 A CB 0.963 19.991 19.000 0.048 0.000 1.279 61 A HN 0.395 nan 8.150 nan 0.000 0.404 62 Y N 1.627 121.965 120.300 0.062 0.000 2.377 62 Y HA 0.801 5.351 4.550 0.000 0.000 0.339 62 Y C -0.528 175.206 175.900 -0.276 0.000 1.011 62 Y CA -0.940 57.152 58.100 -0.014 0.000 1.093 62 Y CB 1.315 39.876 38.460 0.167 0.000 1.201 62 Y HN 0.621 nan 8.280 nan 0.000 0.455 63 I N 3.762 123.987 120.570 -0.574 0.000 2.769 63 I HA 0.323 4.493 4.170 0.000 0.000 0.298 63 I C -0.678 175.084 176.117 -0.592 0.000 1.128 63 I CA -0.759 60.186 61.300 -0.591 0.000 1.031 63 I CB 2.641 40.435 38.000 -0.343 0.000 1.235 63 I HN 0.489 nan 8.210 nan 0.000 0.423 64 T N 4.066 118.338 114.554 -0.469 0.000 3.427 64 T HA 0.166 4.516 4.350 0.000 0.000 0.306 64 T C -0.438 174.161 174.700 -0.169 0.000 1.733 64 T CA -0.201 61.720 62.100 -0.298 0.000 1.599 64 T CB 0.457 69.214 68.868 -0.185 0.000 0.964 64 T HN 0.301 nan 8.240 nan 0.000 0.701 65 V N 4.011 123.837 119.914 -0.147 0.000 2.372 65 V HA 0.537 4.657 4.120 0.000 0.000 0.261 65 V C -0.306 175.781 176.094 -0.011 0.000 1.055 65 V CA -0.154 62.118 62.300 -0.046 0.000 0.930 65 V CB -0.153 31.678 31.823 0.014 0.000 1.031 65 V HN 0.575 nan 8.190 nan 0.000 0.479 66 R N 4.601 125.101 120.500 -0.000 0.000 2.795 66 R HA 0.824 5.164 4.340 0.000 0.000 0.275 66 R C 0.053 176.373 176.300 0.034 0.000 0.981 66 R CA -0.304 55.805 56.100 0.016 0.000 0.917 66 R CB 2.065 32.360 30.300 -0.009 0.000 1.202 66 R HN 1.148 nan 8.270 nan 0.000 0.469 67 G N 0.229 109.055 108.800 0.044 0.000 2.721 67 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 67 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 67 G C 0.241 175.170 174.900 0.048 0.000 1.236 67 G CA -0.214 44.910 45.100 0.041 0.000 0.786 67 G HN 1.155 nan 8.290 nan 0.000 0.616 68 G N -0.147 108.678 108.800 0.041 0.000 2.481 68 G HA2 0.522 4.482 3.960 0.000 0.000 0.230 68 G HA3 0.522 4.482 3.960 0.000 0.000 0.230 68 G C 0.940 175.866 174.900 0.043 0.000 1.210 68 G CA 0.892 46.014 45.100 0.038 0.000 0.936 68 G HN 2.722 nan 8.290 nan 0.000 0.583 69 G N -0.920 107.903 108.800 0.038 0.000 2.388 69 G HA2 0.604 4.564 3.960 0.000 0.000 0.330 69 G HA3 0.604 4.564 3.960 0.000 0.000 0.330 69 G C 0.539 175.465 174.900 0.044 0.000 1.142 69 G CA 0.624 45.743 45.100 0.031 0.000 0.908 69 G HN 0.832 nan 8.290 nan 0.000 0.473 70 K N 0.765 121.193 120.400 0.047 0.000 2.173 70 K HA -0.138 4.182 4.320 0.000 0.000 0.207 70 K C 2.295 178.839 176.600 -0.093 0.000 1.046 70 K CA 2.209 58.535 56.287 0.066 0.000 0.929 70 K CB 0.072 32.587 32.500 0.025 0.000 0.720 70 K HN 0.378 nan 8.250 nan 0.000 0.453 71 S N -1.847 113.788 115.700 -0.107 0.000 2.483 71 S HA 0.123 4.593 4.470 0.000 0.000 0.221 71 S C 1.803 176.346 174.600 -0.096 0.000 1.030 71 S CA 0.326 58.428 58.200 -0.164 0.000 0.925 71 S CB 0.565 63.688 63.200 -0.129 0.000 0.795 71 S HN 0.501 nan 8.310 nan 0.000 0.511 72 G N 1.451 110.228 108.800 -0.039 0.000 2.471 72 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 72 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 72 G C 1.276 176.178 174.900 0.005 0.000 1.125 72 G CA 0.325 45.416 45.100 -0.014 0.000 0.775 72 G HN 0.439 nan 8.290 nan 0.000 0.548 73 Q N -0.328 119.490 119.800 0.030 0.000 2.089 73 Q HA 0.149 4.489 4.340 0.000 0.000 0.195 73 Q C 2.510 178.550 176.000 0.067 0.000 0.963 73 Q CA 0.574 56.434 55.803 0.095 0.000 0.834 73 Q CB -0.106 28.778 28.738 0.243 0.000 0.906 73 Q HN 0.478 nan 8.270 nan 0.000 0.452 74 I N 1.267 121.812 120.570 -0.042 0.000 2.423 74 I HA -0.243 3.927 4.170 0.000 0.000 0.254 74 I C 1.637 177.710 176.117 -0.073 0.000 1.151 74 I CA 0.892 62.121 61.300 -0.119 0.000 1.421 74 I CB -0.159 37.614 38.000 -0.379 0.000 1.079 74 I HN 0.180 nan 8.210 nan 0.000 0.431 75 D N 0.483 120.848 120.400 -0.059 0.000 2.350 75 D HA 0.088 4.728 4.640 0.000 0.000 0.213 75 D C 1.754 178.041 176.300 -0.021 0.000 1.031 75 D CA 0.597 54.572 54.000 -0.042 0.000 0.861 75 D CB 0.474 41.254 40.800 -0.034 0.000 0.926 75 D HN 0.295 nan 8.370 nan 0.000 0.520 76 A N -0.435 122.379 122.820 -0.010 0.000 2.252 76 A HA 0.235 4.555 4.320 0.000 0.000 0.213 76 A C 2.042 179.612 177.584 -0.025 0.000 1.188 76 A CA -0.106 51.926 52.037 -0.007 0.000 0.863 76 A CB 0.033 19.038 19.000 0.009 0.000 0.893 76 A HN 0.202 nan 8.150 nan 0.000 0.495 77 I N -0.643 119.913 120.570 -0.024 0.000 2.585 77 I HA -0.089 4.081 4.170 0.000 0.000 0.254 77 I C 2.373 178.436 176.117 -0.090 0.000 1.129 77 I CA 1.113 62.385 61.300 -0.048 0.000 1.455 77 I CB -0.010 37.991 38.000 0.002 0.000 1.111 77 I HN 0.304 nan 8.210 nan 0.000 0.433 78 K N 1.010 121.349 120.400 -0.102 0.000 2.148 78 K HA -0.104 4.216 4.320 0.000 0.000 0.204 78 K C 1.743 178.276 176.600 -0.112 0.000 1.050 78 K CA 1.042 57.225 56.287 -0.172 0.000 0.942 78 K CB 0.248 32.615 32.500 -0.222 0.000 0.724 78 K HN 0.187 nan 8.250 nan 0.000 0.446 79 L N 0.239 121.432 121.223 -0.050 0.000 2.591 79 L HA 0.098 4.438 4.340 0.000 0.000 0.228 79 L C 1.791 178.644 176.870 -0.029 0.000 1.133 79 L CA 0.983 55.821 54.840 -0.003 0.000 0.880 79 L CB -0.003 42.065 42.059 0.014 0.000 1.033 79 L HN 0.374 nan 8.230 nan 0.000 0.450 80 G N -0.767 107.992 108.800 -0.070 0.000 2.828 80 G HA2 0.059 4.020 3.960 0.000 0.000 0.201 80 G HA3 0.059 4.020 3.960 0.000 0.000 0.201 80 G C 1.563 176.383 174.900 -0.133 0.000 1.102 80 G CA -0.017 45.017 45.100 -0.111 0.000 0.815 80 G HN 0.159 nan 8.290 nan 0.000 0.590 81 I N 1.800 122.292 120.570 -0.129 0.000 2.226 81 I HA -0.148 4.022 4.170 0.000 0.000 0.245 81 I C 3.033 179.080 176.117 -0.117 0.000 1.100 81 I CA 1.202 62.418 61.300 -0.139 0.000 1.374 81 I CB -0.017 37.884 38.000 -0.165 0.000 1.057 81 I HN 0.228 nan 8.210 nan 0.000 0.413 82 A N 0.286 123.059 122.820 -0.079 0.000 2.206 82 A HA -0.105 4.215 4.320 0.000 0.000 0.211 82 A C 2.236 179.826 177.584 0.010 0.000 1.158 82 A CA 0.706 52.737 52.037 -0.009 0.000 0.761 82 A CB -0.487 18.570 19.000 0.095 0.000 0.801 82 A HN 0.407 nan 8.150 nan 0.000 0.473 83 R N -1.443 119.044 120.500 -0.022 0.000 2.362 83 R HA 0.402 4.742 4.340 0.000 0.000 0.227 83 R C 1.296 177.589 176.300 -0.013 0.000 0.905 83 R CA 0.947 57.040 56.100 -0.010 0.000 1.067 83 R CB -0.014 30.266 30.300 -0.033 0.000 1.078 83 R HN 0.338 nan 8.270 nan 0.000 0.516 84 A N 0.530 123.337 122.820 -0.022 0.000 2.042 84 A HA 0.096 4.416 4.320 0.000 0.000 0.207 84 A C 1.672 179.340 177.584 0.140 0.000 1.598 84 A CA 0.249 52.313 52.037 0.045 0.000 0.818 84 A CB -0.418 18.574 19.000 -0.013 0.000 1.169 84 A HN 0.247 nan 8.150 nan 0.000 0.548 85 L N -0.663 120.536 121.223 -0.041 0.000 2.081 85 L HA -0.074 4.266 4.340 0.000 0.000 0.212 85 L C 2.013 178.894 176.870 0.018 0.000 1.080 85 L CA 2.208 56.929 54.840 -0.199 0.000 0.754 85 L CB -1.414 40.383 42.059 -0.435 0.000 0.893 85 L HN 0.142 nan 8.230 nan 0.000 0.433 86 V N -0.697 119.237 119.914 0.034 0.000 2.951 86 V HA -0.107 4.013 4.120 0.000 0.000 0.255 86 V C 2.688 178.862 176.094 0.133 0.000 1.088 86 V CA 1.282 63.628 62.300 0.077 0.000 1.109 86 V CB -0.162 31.707 31.823 0.076 0.000 0.724 86 V HN 0.741 nan 8.190 nan 0.000 0.471 87 Q N 0.565 120.465 119.800 0.166 0.000 2.045 87 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 87 Q C 0.994 177.137 176.000 0.237 0.000 0.991 87 Q CA 2.032 57.946 55.803 0.184 0.000 0.851 87 Q CB -0.377 28.477 28.738 0.194 0.000 0.911 87 Q HN 0.702 nan 8.270 nan 0.000 0.418 88 Y N 1.511 121.900 120.300 0.148 0.000 2.827 88 Y HA 0.339 4.889 4.550 0.000 0.000 0.373 88 Y C -0.686 175.249 175.900 0.059 0.000 1.198 88 Y CA -0.597 57.491 58.100 -0.019 0.000 1.589 88 Y CB -0.458 37.782 38.460 -0.366 0.000 1.682 88 Y HN 0.159 nan 8.280 nan 0.000 0.506 89 N N 2.804 121.487 118.700 -0.028 0.000 3.660 89 N HA 0.011 4.751 4.740 0.000 0.000 0.128 89 N C -2.978 172.573 175.510 0.068 0.000 1.022 89 N CA -0.285 52.743 53.050 -0.038 0.000 2.474 89 N CB 0.559 39.060 38.487 0.023 0.000 1.518 89 N HN 0.165 nan 8.380 nan 0.000 0.750 90 P HA 0.118 nan 4.420 nan 0.000 0.299 90 P C -0.229 177.131 177.300 0.099 0.000 1.515 90 P CA 0.596 63.742 63.100 0.077 0.000 0.770 90 P CB 0.066 31.795 31.700 0.048 0.000 1.614 91 D N -1.309 119.203 120.400 0.186 0.000 2.469 91 D HA 0.079 4.719 4.640 0.000 0.000 0.215 91 D C -0.340 176.050 176.300 0.149 0.000 1.154 91 D CA 0.007 54.105 54.000 0.162 0.000 0.832 91 D CB 0.336 41.238 40.800 0.170 0.000 1.008 91 D HN 0.196 nan 8.370 nan 0.000 0.506 92 Y N 0.378 120.679 120.300 0.002 0.000 2.638 92 Y HA 0.282 4.832 4.550 0.000 0.000 0.367 92 Y C 1.325 177.224 175.900 -0.000 0.000 1.001 92 Y CA -0.490 57.609 58.100 -0.000 0.000 1.133 92 Y CB 0.757 39.214 38.460 -0.004 0.000 1.199 92 Y HN -0.281 nan 8.280 nan 0.000 0.642 93 R N 0.984 121.522 120.500 0.063 0.000 2.250 93 R HA 0.376 4.716 4.340 0.000 0.000 0.194 93 R C 1.425 177.722 176.300 -0.005 0.000 0.927 93 R CA 0.680 56.801 56.100 0.034 0.000 1.052 93 R CB 0.257 30.568 30.300 0.019 0.000 1.055 93 R HN 0.353 nan 8.270 nan 0.000 0.537 94 A N 1.390 124.188 122.820 -0.037 0.000 2.426 94 A HA 0.124 4.444 4.320 0.000 0.000 0.247 94 A C 0.092 177.645 177.584 -0.050 0.000 1.389 94 A CA 0.574 52.577 52.037 -0.057 0.000 1.129 94 A CB -0.521 18.427 19.000 -0.086 0.000 0.928 94 A HN 0.335 nan 8.150 nan 0.000 0.557 95 K N -3.330 117.056 120.400 -0.023 0.000 2.313 95 K HA 0.098 4.418 4.320 0.000 0.000 0.159 95 K C 0.118 176.713 176.600 -0.008 0.000 1.815 95 K CA 0.319 56.601 56.287 -0.008 0.000 1.013 95 K CB -1.059 31.469 32.500 0.048 0.000 1.728 95 K HN 0.149 nan 8.250 nan 0.000 0.502 96 L N -0.101 121.115 121.223 -0.012 0.000 2.653 96 L HA 0.505 4.845 4.340 0.000 0.000 0.230 96 L C 1.741 178.565 176.870 -0.077 0.000 1.055 96 L CA 0.943 55.776 54.840 -0.011 0.000 0.880 96 L CB 0.498 42.588 42.059 0.052 0.000 1.195 96 L HN 0.078 nan 8.230 nan 0.000 0.492 97 K N 0.562 120.921 120.400 -0.069 0.000 2.067 97 K HA 0.183 4.503 4.320 0.000 0.000 0.203 97 K C -1.064 175.463 176.600 -0.120 0.000 1.048 97 K CA 0.902 57.144 56.287 -0.075 0.000 0.954 97 K CB -1.137 31.337 32.500 -0.045 0.000 0.737 97 K HN 0.141 nan 8.250 nan 0.000 0.444 98 P HA 0.015 nan 4.420 nan 0.000 0.251 98 P C -1.075 176.073 177.300 -0.253 0.000 1.251 98 P CA 0.607 63.618 63.100 -0.147 0.000 0.763 98 P CB 0.230 31.863 31.700 -0.111 0.000 1.067 99 L N -1.220 119.778 121.223 -0.375 0.000 2.541 99 L HA 0.300 4.640 4.340 0.000 0.000 0.266 99 L C 1.325 177.847 176.870 -0.581 0.000 0.966 99 L CA -0.251 54.131 54.840 -0.765 0.000 0.871 99 L CB 1.025 42.181 42.059 -1.505 0.000 1.232 99 L HN -0.063 nan 8.230 nan 0.000 0.408 100 G N 1.996 110.600 108.800 -0.327 0.000 2.780 100 G HA2 -0.167 3.793 3.960 0.000 0.000 0.205 100 G HA3 -0.167 3.793 3.960 0.000 0.000 0.205 100 G C 1.173 176.123 174.900 0.083 0.000 1.158 100 G CA 0.153 45.201 45.100 -0.086 0.000 0.812 100 G HN 0.638 nan 8.290 nan 0.000 0.521 101 F N -1.030 118.913 119.950 -0.012 0.000 2.411 101 F HA -0.096 4.431 4.527 0.000 0.000 0.299 101 F C 2.205 177.994 175.800 -0.018 0.000 1.077 101 F CA -0.223 57.766 58.000 -0.018 0.000 1.439 101 F CB -0.002 38.984 39.000 -0.022 0.000 1.085 101 F HN 0.296 nan 8.300 nan 0.000 0.564 102 L N -0.274 121.036 121.223 0.146 0.000 2.296 102 L HA 0.147 4.487 4.340 0.000 0.000 0.193 102 L C 1.130 178.033 176.870 0.055 0.000 1.123 102 L CA 0.996 55.885 54.840 0.081 0.000 0.805 102 L CB -0.705 41.385 42.059 0.053 0.000 1.004 102 L HN -0.246 nan 8.230 nan 0.000 0.478 103 T N 1.674 116.251 114.554 0.039 0.000 2.897 103 T HA -0.098 4.252 4.350 0.000 0.000 0.304 103 T C 0.782 175.502 174.700 0.033 0.000 1.051 103 T CA 0.452 62.569 62.100 0.029 0.000 1.132 103 T CB 0.223 69.101 68.868 0.017 0.000 1.066 103 T HN 0.296 nan 8.240 nan 0.000 0.518 104 R N 2.469 122.985 120.500 0.026 0.000 1.226 104 R HA -0.175 4.165 4.340 0.000 0.000 0.108 104 R C -0.011 176.304 176.300 0.025 0.000 0.415 104 R CA 1.591 57.706 56.100 0.024 0.000 2.065 104 R CB -0.842 29.470 30.300 0.020 0.000 0.457 104 R HN 0.736 nan 8.270 nan 0.000 0.781 105 D N 0.281 120.691 120.400 0.017 0.000 2.502 105 D HA 0.007 4.647 4.640 0.000 0.000 0.249 105 D C 0.675 176.983 176.300 0.014 0.000 1.188 105 D CA 0.969 54.978 54.000 0.015 0.000 0.890 105 D CB 0.638 41.444 40.800 0.010 0.000 1.140 105 D HN 0.598 nan 8.370 nan 0.000 0.505 106 A N 4.353 127.182 122.820 0.014 0.000 2.024 106 A HA -0.214 4.106 4.320 0.000 0.000 0.220 106 A C 1.055 178.645 177.584 0.010 0.000 1.164 106 A CA 0.924 52.969 52.037 0.013 0.000 0.643 106 A CB -0.051 18.956 19.000 0.011 0.000 0.806 106 A HN 0.433 nan 8.150 nan 0.000 0.451 107 R N 0.101 120.606 120.500 0.009 0.000 2.291 107 R HA 0.371 4.711 4.340 0.000 0.000 0.333 107 R C -0.226 176.078 176.300 0.007 0.000 1.082 107 R CA 0.271 56.376 56.100 0.007 0.000 0.948 107 R CB 0.261 30.564 30.300 0.006 0.000 1.009 107 R HN 0.295 nan 8.270 nan 0.000 0.460 108 V N 0.139 120.057 119.914 0.007 0.000 2.850 108 V HA 0.515 4.635 4.120 0.000 0.000 0.315 108 V C 0.544 176.641 176.094 0.006 0.000 1.064 108 V CA -1.281 61.023 62.300 0.007 0.000 0.979 108 V CB 1.687 33.515 31.823 0.008 0.000 1.039 108 V HN 0.361 nan 8.190 nan 0.000 0.452 109 V N 3.089 123.007 119.914 0.006 0.000 3.032 109 V HA 0.163 4.283 4.120 0.000 0.000 0.307 109 V C 0.588 176.685 176.094 0.006 0.000 1.097 109 V CA 0.469 62.773 62.300 0.006 0.000 1.191 109 V CB 0.359 32.186 31.823 0.006 0.000 0.964 109 V HN 1.224 nan 8.190 nan 0.000 0.494 110 E N 4.179 124.383 120.200 0.006 0.000 2.359 110 E HA 0.553 4.903 4.350 0.000 0.000 0.266 110 E C 0.015 176.619 176.600 0.006 0.000 0.920 110 E CA -1.096 55.307 56.400 0.005 0.000 0.788 110 E CB 1.656 31.358 29.700 0.004 0.000 1.279 110 E HN 0.509 nan 8.360 nan 0.000 0.438 111 R N 0.675 121.175 120.500 0.001 0.000 3.136 111 R HA -0.116 4.224 4.340 0.000 0.000 0.288 111 R C -0.429 175.876 176.300 0.008 0.000 0.985 111 R CA 0.676 56.775 56.100 -0.001 0.000 1.183 111 R CB 0.408 30.699 30.300 -0.015 0.000 1.167 111 R HN 0.634 nan 8.270 nan 0.000 0.509 112 K N 1.577 121.983 120.400 0.010 0.000 2.604 112 K HA 0.184 4.505 4.320 0.000 0.000 0.247 112 K C -1.264 175.354 176.600 0.029 0.000 0.956 112 K CA -0.640 55.663 56.287 0.027 0.000 0.896 112 K CB 1.041 33.561 32.500 0.033 0.000 1.131 112 K HN 0.314 nan 8.250 nan 0.000 0.440 113 K N 2.690 123.120 120.400 0.051 0.000 2.180 113 K HA 0.128 4.448 4.320 0.000 0.000 0.251 113 K C 0.072 176.796 176.600 0.206 0.000 1.014 113 K CA -0.232 56.108 56.287 0.088 0.000 0.913 113 K CB 0.137 32.719 32.500 0.137 0.000 1.008 113 K HN 0.427 nan 8.250 nan 0.000 0.490 114 Y N -1.592 118.698 120.300 -0.016 0.000 2.296 114 Y HA 0.278 4.828 4.550 0.000 0.000 0.343 114 Y C 1.201 177.078 175.900 -0.037 0.000 1.292 114 Y CA -0.979 57.107 58.100 -0.024 0.000 1.490 114 Y CB 0.075 38.522 38.460 -0.021 0.000 1.359 114 Y HN 0.714 nan 8.280 nan 0.000 0.599 115 G N 1.899 110.679 108.800 -0.034 0.000 2.395 115 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 115 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 115 G C -0.598 174.238 174.900 -0.107 0.000 0.953 115 G CA 0.846 45.844 45.100 -0.170 0.000 1.207 115 G HN 0.777 nan 8.290 nan 0.000 0.503 116 K N -1.776 118.577 120.400 -0.079 0.000 2.740 116 K HA 0.181 4.501 4.320 0.000 0.000 0.279 116 K C 0.484 177.054 176.600 -0.050 0.000 1.038 116 K CA -1.031 55.218 56.287 -0.063 0.000 0.887 116 K CB 0.575 33.086 32.500 0.019 0.000 1.411 116 K HN 0.079 nan 8.250 nan 0.000 0.381 117 H N 1.282 120.364 119.070 0.021 0.000 2.343 117 H HA 0.088 4.644 4.556 0.000 0.000 0.303 117 H C -0.118 175.224 175.328 0.022 0.000 1.068 117 H CA 1.247 57.307 56.048 0.020 0.000 1.359 117 H CB 0.512 30.284 29.762 0.015 0.000 1.402 117 H HN 0.254 nan 8.280 nan 0.000 0.515 118 K N -0.426 120.067 120.400 0.155 0.000 3.253 118 K HA 0.422 4.742 4.320 0.000 0.000 0.174 118 K C 0.240 176.879 176.600 0.065 0.000 1.071 118 K CA 0.379 56.721 56.287 0.091 0.000 0.836 118 K CB 1.650 34.192 32.500 0.070 0.000 0.922 118 K HN 0.183 nan 8.250 nan 0.000 0.565 119 A N 0.594 123.452 122.820 0.064 0.000 3.768 119 A HA -0.348 3.972 4.320 0.000 0.000 0.270 119 A C 1.311 178.924 177.584 0.049 0.000 1.019 119 A CA 2.375 54.444 52.037 0.052 0.000 1.058 119 A CB -1.009 18.013 19.000 0.037 0.000 1.085 119 A HN 0.637 nan 8.150 nan 0.000 0.857 120 R N -3.104 117.426 120.500 0.050 0.000 4.897 120 R HA 0.171 4.511 4.340 0.000 0.000 0.090 120 R C 0.668 176.996 176.300 0.046 0.000 0.661 120 R CA -0.224 55.901 56.100 0.041 0.000 1.205 120 R CB -0.039 30.280 30.300 0.032 0.000 1.492 120 R HN 0.280 nan 8.270 nan 0.000 0.398 121 R N 3.103 123.637 120.500 0.057 0.000 2.561 121 R HA 0.114 4.454 4.340 0.000 0.000 0.347 121 R C -0.779 175.583 176.300 0.102 0.000 0.916 121 R CA 0.429 56.572 56.100 0.072 0.000 1.063 121 R CB -0.195 30.148 30.300 0.071 0.000 0.916 121 R HN 0.311 nan 8.270 nan 0.000 0.410 122 A N 7.328 130.189 122.820 0.069 0.000 2.246 122 A HA 0.579 4.899 4.320 0.000 0.000 0.291 122 A C -2.085 175.560 177.584 0.101 0.000 1.103 122 A CA -1.312 50.749 52.037 0.041 0.000 0.844 122 A CB 0.206 19.200 19.000 -0.011 0.000 1.136 122 A HN 0.669 nan 8.150 nan 0.000 0.500 123 P HA 0.182 nan 4.420 nan 0.000 0.279 123 P C -0.803 176.560 177.300 0.105 0.000 1.239 123 P CA -0.282 62.886 63.100 0.112 0.000 0.789 123 P CB 0.476 32.162 31.700 -0.023 0.000 0.933 124 Q N 1.468 121.343 119.800 0.125 0.000 2.757 124 Q HA -0.147 4.193 4.340 0.000 0.000 0.366 124 Q C -0.668 175.432 176.000 0.167 0.000 1.083 124 Q CA 1.001 56.876 55.803 0.119 0.000 1.146 124 Q CB -0.542 28.248 28.738 0.088 0.000 1.060 124 Q HN 0.430 nan 8.270 nan 0.000 0.416 125 Y N 3.112 123.419 120.300 0.012 0.000 2.393 125 Y HA 0.090 4.640 4.550 0.000 0.000 0.338 125 Y C 0.551 176.452 175.900 0.003 0.000 1.029 125 Y CA -0.394 57.708 58.100 0.003 0.000 1.239 125 Y CB 0.697 39.157 38.460 0.001 0.000 1.170 125 Y HN 0.757 nan 8.280 nan 0.000 0.515 126 S N 4.600 120.394 115.700 0.157 0.000 2.338 126 S HA 0.018 4.488 4.470 0.000 0.000 0.197 126 S C 1.133 175.544 174.600 -0.314 0.000 0.990 126 S CA 0.501 58.654 58.200 -0.079 0.000 0.920 126 S CB -0.023 63.190 63.200 0.020 0.000 0.903 126 S HN 0.890 nan 8.310 nan 0.000 0.542 127 K N 0.177 120.486 120.400 -0.151 0.000 5.642 127 K HA -0.238 4.082 4.320 0.000 0.000 0.459 127 K C 0.375 176.920 176.600 -0.091 0.000 0.362 127 K CA 1.287 57.483 56.287 -0.152 0.000 1.950 127 K CB -1.516 30.706 32.500 -0.463 0.000 0.644 127 K HN 0.426 nan 8.250 nan 0.000 0.651 128 R N 0.000 120.429 120.500 -0.118 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 128 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535