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 3knh_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.820 176.600 0.367 0.000 1.382 2 E CA 0.000 56.561 56.400 0.268 0.000 0.976 2 E CB 0.000 29.790 29.700 0.150 0.000 0.812 3 Q N 1.384 121.410 119.800 0.378 0.000 2.363 3 Q HA 0.327 4.667 4.340 -0.000 0.000 0.265 3 Q C -1.648 174.661 176.000 0.514 0.000 1.032 3 Q CA -0.685 55.358 55.803 0.399 0.000 0.746 3 Q CB 1.275 30.140 28.738 0.211 0.000 1.237 3 Q HN 0.087 nan 8.270 nan 0.000 0.475 4 Y N 1.791 122.067 120.300 -0.040 0.000 2.393 4 Y HA 0.221 4.771 4.550 -0.000 0.000 0.338 4 Y C -0.278 175.766 175.900 0.241 0.000 1.029 4 Y CA -0.902 57.109 58.100 -0.148 0.000 1.239 4 Y CB 0.087 38.174 38.460 -0.622 0.000 1.170 4 Y HN 0.502 nan 8.280 nan 0.000 0.515 5 Y N 1.529 122.039 120.300 0.350 0.000 2.524 5 Y HA 0.872 5.422 4.550 -0.000 0.000 0.344 5 Y C -0.186 175.817 175.900 0.171 0.000 1.012 5 Y CA -0.917 57.362 58.100 0.299 0.000 1.068 5 Y CB 2.160 40.820 38.460 0.334 0.000 1.249 5 Y HN 0.727 nan 8.280 nan 0.000 0.468 6 G N 1.494 109.714 108.800 -0.967 0.000 2.703 6 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 6 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 6 G C -1.882 172.502 174.900 -0.860 0.000 1.451 6 G CA -0.949 43.636 45.100 -0.858 0.000 0.869 6 G HN 0.526 nan 8.290 nan 0.000 0.516 7 T N 0.979 115.220 114.554 -0.523 0.000 2.874 7 T HA 0.590 4.940 4.350 -0.000 0.000 0.321 7 T C 0.589 175.207 174.700 -0.136 0.000 1.075 7 T CA -0.111 61.847 62.100 -0.237 0.000 0.966 7 T CB 1.279 70.100 68.868 -0.078 0.000 1.001 7 T HN 0.876 nan 8.240 nan 0.000 0.476 8 G N 2.500 111.229 108.800 -0.118 0.000 2.353 8 G HA2 0.584 4.544 3.960 -0.000 0.000 0.284 8 G HA3 0.584 4.544 3.960 -0.000 0.000 0.284 8 G C -0.447 174.434 174.900 -0.032 0.000 1.172 8 G CA -0.552 44.506 45.100 -0.069 0.000 0.854 8 G HN 0.637 nan 8.290 nan 0.000 0.485 9 R N 1.779 122.269 120.500 -0.017 0.000 2.566 9 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 9 R C -1.278 175.023 176.300 0.002 0.000 1.071 9 R CA -0.828 55.270 56.100 -0.002 0.000 0.915 9 R CB 1.684 31.985 30.300 0.002 0.000 1.228 9 R HN 0.575 nan 8.270 nan 0.000 0.449 10 R N 3.418 123.922 120.500 0.006 0.000 2.603 10 R HA 0.110 4.450 4.340 -0.000 0.000 0.280 10 R C -1.567 174.736 176.300 0.005 0.000 1.185 10 R CA -0.645 55.458 56.100 0.004 0.000 1.039 10 R CB 1.402 31.702 30.300 0.001 0.000 1.247 10 R HN 0.836 nan 8.270 nan 0.000 0.413 11 K N 3.360 123.762 120.400 0.005 0.000 4.868 11 K HA -0.203 4.117 4.320 -0.000 0.000 0.324 11 K C -0.032 176.574 176.600 0.010 0.000 0.971 11 K CA 1.148 57.438 56.287 0.005 0.000 1.034 11 K CB -0.375 32.126 32.500 0.002 0.000 1.672 11 K HN 0.848 nan 8.250 nan 0.000 0.426 12 E N -2.899 117.308 120.200 0.011 0.000 3.343 12 E HA -0.297 4.053 4.350 -0.000 0.000 0.281 12 E C -0.140 176.472 176.600 0.020 0.000 0.914 12 E CA 1.856 58.265 56.400 0.015 0.000 0.884 12 E CB -1.220 28.489 29.700 0.015 0.000 1.445 12 E HN 0.663 nan 8.360 nan 0.000 0.468 13 A N 0.938 123.770 122.820 0.020 0.000 2.276 13 A HA 0.509 4.829 4.320 -0.000 0.000 0.300 13 A C 0.274 177.874 177.584 0.025 0.000 1.235 13 A CA -0.325 51.728 52.037 0.028 0.000 0.867 13 A CB 1.016 20.034 19.000 0.029 0.000 1.137 13 A HN -0.013 nan 8.150 nan 0.000 0.527 14 V N 1.244 121.175 119.914 0.028 0.000 2.769 14 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 14 V C 0.367 176.468 176.094 0.012 0.000 1.058 14 V CA -0.067 62.245 62.300 0.020 0.000 0.952 14 V CB 1.726 33.564 31.823 0.025 0.000 1.019 14 V HN 1.310 nan 8.190 nan 0.000 0.445 15 A N 3.616 126.428 122.820 -0.013 0.000 2.488 15 A HA 0.812 5.132 4.320 -0.000 0.000 0.298 15 A C -0.812 176.701 177.584 -0.118 0.000 1.044 15 A CA -0.763 51.241 52.037 -0.055 0.000 0.693 15 A CB 1.559 20.538 19.000 -0.035 0.000 1.272 15 A HN 0.755 nan 8.150 nan 0.000 0.402 16 R N 1.159 121.523 120.500 -0.228 0.000 2.295 16 R HA 0.551 4.891 4.340 -0.000 0.000 0.324 16 R C -1.245 174.600 176.300 -0.759 0.000 0.968 16 R CA -0.413 55.447 56.100 -0.399 0.000 0.837 16 R CB 1.800 31.822 30.300 -0.464 0.000 1.133 16 R HN 0.467 nan 8.270 nan 0.000 0.450 17 V N 5.893 125.469 119.914 -0.563 0.000 2.350 17 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 17 V C -0.584 175.405 176.094 -0.174 0.000 1.028 17 V CA -0.257 61.777 62.300 -0.443 0.000 0.860 17 V CB 0.555 32.211 31.823 -0.280 0.000 0.990 17 V HN 0.609 nan 8.190 nan 0.000 0.453 18 F N 5.619 125.573 119.950 0.007 0.000 2.507 18 F HA 0.626 5.153 4.527 -0.000 0.000 0.328 18 F C -0.076 175.767 175.800 0.071 0.000 1.136 18 F CA -0.816 57.252 58.000 0.113 0.000 0.930 18 F CB 1.558 40.648 39.000 0.150 0.000 1.166 18 F HN 0.212 nan 8.300 nan 0.000 0.436 19 L N 2.940 124.298 121.223 0.225 0.000 2.331 19 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 19 L C -0.767 176.154 176.870 0.084 0.000 1.015 19 L CA -1.228 53.650 54.840 0.063 0.000 0.807 19 L CB 2.069 43.989 42.059 -0.233 0.000 1.293 19 L HN 0.544 nan 8.230 nan 0.000 0.451 20 R N 0.602 121.148 120.500 0.076 0.000 2.585 20 R HA 0.344 4.684 4.340 -0.000 0.000 0.288 20 R C -2.714 173.497 176.300 -0.149 0.000 1.194 20 R CA -1.312 54.777 56.100 -0.017 0.000 1.006 20 R CB 1.535 31.861 30.300 0.044 0.000 1.229 20 R HN 0.201 nan 8.270 nan 0.000 0.412 21 P HA 0.320 nan 4.420 nan 0.000 0.270 21 P C 0.335 177.440 177.300 -0.326 0.000 1.227 21 P CA 0.391 63.055 63.100 -0.727 0.000 0.788 21 P CB 0.788 32.078 31.700 -0.684 0.000 0.926 22 G N -0.211 108.414 108.800 -0.291 0.000 2.301 22 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.194 22 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.194 22 G C 0.634 175.482 174.900 -0.086 0.000 1.266 22 G CA 0.128 45.141 45.100 -0.144 0.000 1.210 22 G HN 0.502 nan 8.290 nan 0.000 0.524 23 N N 0.065 118.736 118.700 -0.049 0.000 1.868 23 N HA -0.019 4.721 4.740 -0.000 0.000 0.153 23 N C 1.779 177.282 175.510 -0.012 0.000 0.785 23 N CA 3.390 56.426 53.050 -0.023 0.000 0.853 23 N CB -0.314 38.166 38.487 -0.011 0.000 0.906 23 N HN 1.779 nan 8.380 nan 0.000 1.089 24 G N -0.347 108.455 108.800 0.003 0.000 3.847 24 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.189 24 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.189 24 G C -0.650 174.256 174.900 0.010 0.000 0.907 24 G CA 0.061 45.168 45.100 0.012 0.000 0.893 24 G HN 0.551 nan 8.290 nan 0.000 0.379 25 K N 1.356 121.766 120.400 0.017 0.000 2.591 25 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 25 K C -0.361 176.258 176.600 0.031 0.000 0.964 25 K CA 0.267 56.572 56.287 0.029 0.000 1.014 25 K CB 0.931 33.455 32.500 0.039 0.000 0.877 25 K HN 0.146 nan 8.250 nan 0.000 0.502 26 V N 2.042 121.981 119.914 0.042 0.000 2.815 26 V HA 0.468 4.588 4.120 -0.000 0.000 0.314 26 V C -0.416 175.769 176.094 0.151 0.000 1.064 26 V CA -0.867 61.459 62.300 0.044 0.000 0.952 26 V CB 2.081 33.833 31.823 -0.120 0.000 1.020 26 V HN 0.996 nan 8.190 nan 0.000 0.439 27 T N 2.146 116.795 114.554 0.158 0.000 3.032 27 T HA 0.544 4.894 4.350 -0.000 0.000 0.312 27 T C -1.036 173.733 174.700 0.115 0.000 1.078 27 T CA -0.362 61.828 62.100 0.149 0.000 1.028 27 T CB 1.813 70.757 68.868 0.125 0.000 1.091 27 T HN 0.405 nan 8.240 nan 0.000 0.457 28 V N 4.158 124.052 119.914 -0.035 0.000 2.495 28 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 28 V C 0.054 175.930 176.094 -0.363 0.000 1.031 28 V CA -1.088 61.070 62.300 -0.238 0.000 0.871 28 V CB 1.482 33.017 31.823 -0.481 0.000 0.988 28 V HN 1.006 nan 8.190 nan 0.000 0.432 29 N N 3.646 122.217 118.700 -0.214 0.000 2.686 29 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 29 N C 1.073 176.521 175.510 -0.102 0.000 1.001 29 N CA 1.356 54.316 53.050 -0.151 0.000 0.764 29 N CB -0.889 37.432 38.487 -0.277 0.000 0.898 29 N HN 1.576 nan 8.380 nan 0.000 0.544 30 G N -0.432 108.365 108.800 -0.006 0.000 2.323 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 30 G C -0.211 174.659 174.900 -0.051 0.000 1.040 30 G CA 0.908 45.995 45.100 -0.022 0.000 0.942 30 G HN 0.794 nan 8.290 nan 0.000 0.506 31 Q N -0.485 119.272 119.800 -0.073 0.000 2.327 31 Q HA 0.284 4.624 4.340 -0.000 0.000 0.265 31 Q C -0.951 175.020 176.000 -0.048 0.000 0.993 31 Q CA -0.936 54.821 55.803 -0.076 0.000 0.885 31 Q CB 1.300 29.959 28.738 -0.132 0.000 1.379 31 Q HN 0.222 nan 8.270 nan 0.000 0.408 32 D N 2.438 122.840 120.400 0.002 0.000 2.571 32 D HA -0.104 4.536 4.640 -0.000 0.000 0.231 32 D C 0.802 177.145 176.300 0.072 0.000 1.133 32 D CA 0.486 54.520 54.000 0.057 0.000 0.862 32 D CB 0.526 41.361 40.800 0.059 0.000 1.179 32 D HN 0.540 nan 8.370 nan 0.000 0.474 33 F N 5.108 125.056 119.950 -0.004 0.000 2.032 33 F HA -0.369 4.158 4.527 -0.000 0.000 0.297 33 F C 1.746 177.561 175.800 0.026 0.000 1.125 33 F CA 2.295 60.303 58.000 0.013 0.000 1.202 33 F CB -0.526 38.519 39.000 0.076 0.000 0.958 33 F HN 0.468 nan 8.300 nan 0.000 0.491 34 N N 0.126 118.862 118.700 0.060 0.000 2.120 34 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 34 N C 1.770 177.236 175.510 -0.074 0.000 1.024 34 N CA 1.489 54.521 53.050 -0.029 0.000 0.852 34 N CB -0.513 38.054 38.487 0.134 0.000 1.003 34 N HN 0.504 nan 8.380 nan 0.000 0.424 35 E N -0.979 119.203 120.200 -0.029 0.000 2.409 35 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 35 E C 0.848 177.419 176.600 -0.048 0.000 1.024 35 E CA 0.414 56.799 56.400 -0.024 0.000 0.861 35 E CB 0.030 29.730 29.700 -0.000 0.000 0.788 35 E HN 0.463 nan 8.360 nan 0.000 0.521 36 Y N -0.773 119.314 120.300 -0.354 0.000 2.397 36 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 36 Y C 0.320 175.868 175.900 -0.585 0.000 1.115 36 Y CA 0.663 58.431 58.100 -0.553 0.000 1.208 36 Y CB 0.371 38.313 38.460 -0.863 0.000 1.046 36 Y HN -0.089 nan 8.280 nan 0.000 0.552 37 F N 1.117 120.841 119.950 -0.377 0.000 2.739 37 F HA 0.247 4.774 4.527 -0.000 0.000 0.345 37 F C 0.491 176.146 175.800 -0.242 0.000 1.373 37 F CA -0.943 56.804 58.000 -0.421 0.000 1.160 37 F CB 0.138 38.824 39.000 -0.523 0.000 1.137 37 F HN -0.273 nan 8.300 nan 0.000 0.524 38 Q N 1.824 121.602 119.800 -0.037 0.000 2.436 38 Q HA 0.048 4.388 4.340 -0.000 0.000 0.292 38 Q C 1.128 177.125 176.000 -0.005 0.000 1.229 38 Q CA 0.809 56.602 55.803 -0.017 0.000 1.008 38 Q CB -0.080 28.646 28.738 -0.020 0.000 1.220 38 Q HN 0.839 nan 8.270 nan 0.000 0.432 39 G N 3.644 112.447 108.800 0.006 0.000 2.147 39 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 39 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 39 G C 0.045 174.939 174.900 -0.010 0.000 1.005 39 G CA 0.168 45.270 45.100 0.002 0.000 0.713 39 G HN 0.536 nan 8.290 nan 0.000 0.515 40 L N 1.543 122.756 121.223 -0.017 0.000 2.334 40 L HA 0.207 4.547 4.340 -0.000 0.000 0.286 40 L C 2.077 178.909 176.870 -0.063 0.000 1.108 40 L CA -0.801 54.003 54.840 -0.060 0.000 0.875 40 L CB 1.011 43.003 42.059 -0.112 0.000 1.246 40 L HN 0.024 nan 8.230 nan 0.000 0.439 41 V N 1.452 121.341 119.914 -0.042 0.000 3.061 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.269 41 V C 2.237 178.309 176.094 -0.036 0.000 1.154 41 V CA 1.761 64.044 62.300 -0.027 0.000 1.168 41 V CB -1.137 30.674 31.823 -0.021 0.000 0.758 41 V HN 0.813 nan 8.190 nan 0.000 0.530 42 R N -0.275 120.177 120.500 -0.080 0.000 2.167 42 R HA 0.227 4.567 4.340 -0.000 0.000 0.201 42 R C 2.432 178.678 176.300 -0.091 0.000 1.024 42 R CA 0.885 56.934 56.100 -0.084 0.000 1.053 42 R CB -0.322 29.909 30.300 -0.115 0.000 0.987 42 R HN 0.392 nan 8.270 nan 0.000 0.493 43 A N 1.285 123.991 122.820 -0.190 0.000 1.957 43 A HA -0.306 4.014 4.320 -0.000 0.000 0.224 43 A C 2.145 179.842 177.584 0.188 0.000 1.287 43 A CA 2.681 54.614 52.037 -0.174 0.000 0.682 43 A CB -1.419 17.434 19.000 -0.246 0.000 0.833 43 A HN 0.321 nan 8.150 nan 0.000 0.482 44 V N -1.874 118.145 119.914 0.174 0.000 2.311 44 V HA -0.314 3.806 4.120 -0.000 0.000 0.256 44 V C 2.620 178.764 176.094 0.084 0.000 1.077 44 V CA 2.606 65.005 62.300 0.165 0.000 1.067 44 V CB -2.141 29.738 31.823 0.092 0.000 0.659 44 V HN 0.842 nan 8.190 nan 0.000 0.451 45 A N 1.422 124.270 122.820 0.046 0.000 1.869 45 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 45 A C 2.197 179.783 177.584 0.003 0.000 1.203 45 A CA 2.605 54.654 52.037 0.021 0.000 0.638 45 A CB -1.417 17.590 19.000 0.012 0.000 0.831 45 A HN 1.417 nan 8.150 nan 0.000 0.450 46 A N -1.760 121.071 122.820 0.018 0.000 2.004 46 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 46 A C 0.798 178.337 177.584 -0.076 0.000 1.442 46 A CA 0.802 52.837 52.037 -0.003 0.000 1.450 46 A CB -0.585 18.445 19.000 0.050 0.000 0.749 46 A HN 0.418 nan 8.150 nan 0.000 0.591 47 L N -2.679 118.473 121.223 -0.119 0.000 3.500 47 L HA 0.232 4.572 4.340 -0.000 0.000 0.320 47 L C 1.637 178.397 176.870 -0.183 0.000 1.205 47 L CA 0.469 55.193 54.840 -0.193 0.000 1.117 47 L CB -0.093 41.835 42.059 -0.218 0.000 1.542 47 L HN 0.248 nan 8.230 nan 0.000 0.622 48 E N 1.408 121.512 120.200 -0.160 0.000 2.058 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 48 E C -0.953 175.435 176.600 -0.354 0.000 0.997 48 E CA 1.550 57.843 56.400 -0.178 0.000 0.801 48 E CB -0.830 28.819 29.700 -0.085 0.000 0.746 48 E HN 0.259 nan 8.360 nan 0.000 0.450 49 P HA -0.118 nan 4.420 nan 0.000 0.261 49 P C 0.360 177.427 177.300 -0.390 0.000 1.288 49 P CA 0.990 63.620 63.100 -0.784 0.000 0.751 49 P CB -0.091 31.161 31.700 -0.747 0.000 1.103 50 L N -2.071 118.990 121.223 -0.271 0.000 2.685 50 L HA 0.243 4.583 4.340 -0.000 0.000 0.235 50 L C 2.545 179.364 176.870 -0.084 0.000 1.070 50 L CA -0.003 54.739 54.840 -0.163 0.000 0.888 50 L CB -0.203 41.751 42.059 -0.175 0.000 1.203 50 L HN -0.189 nan 8.230 nan 0.000 0.499 51 R N 1.010 121.455 120.500 -0.092 0.000 2.096 51 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 51 R C 2.367 178.660 176.300 -0.011 0.000 1.127 51 R CA 1.499 57.577 56.100 -0.036 0.000 0.968 51 R CB -0.622 29.663 30.300 -0.026 0.000 0.861 51 R HN 0.329 nan 8.270 nan 0.000 0.440 52 A N 0.188 122.987 122.820 -0.036 0.000 1.908 52 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 52 A C 2.132 179.753 177.584 0.062 0.000 1.181 52 A CA 1.952 54.001 52.037 0.019 0.000 0.627 52 A CB -0.797 18.199 19.000 -0.006 0.000 0.818 52 A HN 0.210 nan 8.150 nan 0.000 0.445 53 V N -4.307 115.657 119.914 0.083 0.000 2.300 53 V HA 0.149 4.269 4.120 -0.000 0.000 0.233 53 V C 1.272 177.454 176.094 0.147 0.000 1.052 53 V CA 1.808 64.241 62.300 0.221 0.000 1.026 53 V CB -0.298 31.683 31.823 0.263 0.000 0.661 53 V HN 0.461 nan 8.190 nan 0.000 0.470 54 D N -0.936 119.526 120.400 0.103 0.000 4.399 54 D HA -0.016 4.624 4.640 -0.000 0.000 0.147 54 D C 0.743 177.089 176.300 0.077 0.000 0.401 54 D CA 0.667 54.714 54.000 0.077 0.000 0.598 54 D CB -0.928 39.926 40.800 0.090 0.000 1.635 54 D HN 0.771 nan 8.370 nan 0.000 0.052 55 A N 1.949 124.830 122.820 0.102 0.000 2.541 55 A HA 0.387 4.707 4.320 -0.000 0.000 0.293 55 A C 1.115 178.731 177.584 0.053 0.000 1.307 55 A CA 0.301 52.423 52.037 0.141 0.000 0.978 55 A CB -0.298 18.864 19.000 0.269 0.000 1.111 55 A HN 0.347 nan 8.150 nan 0.000 0.535 56 L N 2.428 123.676 121.223 0.042 0.000 2.672 56 L HA 0.473 4.813 4.340 -0.000 0.000 0.236 56 L C 0.982 177.857 176.870 0.008 0.000 1.092 56 L CA 0.779 55.619 54.840 -0.001 0.000 0.887 56 L CB 0.651 42.708 42.059 -0.003 0.000 1.168 56 L HN 0.669 nan 8.230 nan 0.000 0.502 57 G N -1.726 107.097 108.800 0.038 0.000 4.677 57 G HA2 0.373 4.333 3.960 -0.000 0.000 0.225 57 G HA3 0.373 4.333 3.960 -0.000 0.000 0.225 57 G C -0.259 174.659 174.900 0.029 0.000 0.876 57 G CA 0.386 45.503 45.100 0.030 0.000 0.652 57 G HN 0.287 nan 8.290 nan 0.000 0.481 58 H N -0.534 118.590 119.070 0.090 0.000 3.078 58 H HA 0.749 5.305 4.556 -0.000 0.000 0.263 58 H C -0.379 174.743 175.328 -0.343 0.000 1.177 58 H CA -0.256 55.751 56.048 -0.068 0.000 1.128 58 H CB 0.520 30.274 29.762 -0.014 0.000 1.623 58 H HN 0.290 nan 8.280 nan 0.000 0.592 59 F N -0.719 119.149 119.950 -0.137 0.000 2.685 59 F HA 0.506 5.033 4.527 -0.000 0.000 0.315 59 F C -0.992 174.739 175.800 -0.115 0.000 1.126 59 F CA -1.369 56.528 58.000 -0.171 0.000 0.950 59 F CB 2.273 41.125 39.000 -0.247 0.000 1.360 59 F HN 0.016 nan 8.300 nan 0.000 0.469 60 D N 1.147 121.613 120.400 0.110 0.000 2.772 60 D HA 0.405 5.045 4.640 -0.000 0.000 0.272 60 D C 0.018 176.367 176.300 0.081 0.000 1.314 60 D CA -0.132 53.906 54.000 0.064 0.000 0.835 60 D CB 0.325 41.147 40.800 0.038 0.000 1.080 60 D HN 0.751 nan 8.370 nan 0.000 0.482 61 A N 1.414 124.272 122.820 0.064 0.000 2.415 61 A HA -0.113 4.207 4.320 -0.000 0.000 0.290 61 A C -0.325 177.328 177.584 0.114 0.000 0.912 61 A CA 0.751 52.805 52.037 0.028 0.000 1.181 61 A CB -0.527 18.417 19.000 -0.093 0.000 0.728 61 A HN 0.417 nan 8.150 nan 0.000 0.348 62 Y N 3.260 123.571 120.300 0.019 0.000 2.349 62 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 62 Y C -0.854 175.053 175.900 0.010 0.000 1.005 62 Y CA -1.577 56.547 58.100 0.039 0.000 1.240 62 Y CB 0.855 39.368 38.460 0.088 0.000 1.117 62 Y HN 0.570 nan 8.280 nan 0.000 0.463 63 I N 5.057 125.370 120.570 -0.429 0.000 2.545 63 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 63 I C -0.278 175.567 176.117 -0.453 0.000 1.040 63 I CA -1.040 59.928 61.300 -0.553 0.000 1.068 63 I CB 2.438 40.283 38.000 -0.258 0.000 1.251 63 I HN 0.598 nan 8.210 nan 0.000 0.424 64 T N 5.156 119.416 114.554 -0.491 0.000 2.824 64 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 64 T C -1.170 173.435 174.700 -0.159 0.000 0.995 64 T CA -0.456 61.499 62.100 -0.241 0.000 1.009 64 T CB 1.442 70.235 68.868 -0.126 0.000 0.955 64 T HN 0.389 nan 8.240 nan 0.000 0.452 65 V N 6.043 125.909 119.914 -0.080 0.000 2.709 65 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 65 V C -1.325 174.790 176.094 0.035 0.000 1.062 65 V CA -0.755 61.546 62.300 0.002 0.000 0.901 65 V CB 1.940 33.822 31.823 0.099 0.000 1.003 65 V HN 1.008 nan 8.190 nan 0.000 0.425 66 R N 4.106 124.630 120.500 0.039 0.000 2.574 66 R HA 0.791 5.131 4.340 -0.000 0.000 0.288 66 R C -0.235 176.094 176.300 0.048 0.000 1.004 66 R CA -0.098 56.029 56.100 0.046 0.000 0.895 66 R CB 2.010 32.330 30.300 0.034 0.000 1.191 66 R HN 1.452 nan 8.270 nan 0.000 0.444 67 G N 0.965 109.797 108.800 0.053 0.000 2.650 67 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 67 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 67 G C 0.253 175.181 174.900 0.047 0.000 1.205 67 G CA -0.201 44.925 45.100 0.044 0.000 0.781 67 G HN 1.118 nan 8.290 nan 0.000 0.648 68 G N -0.297 108.524 108.800 0.035 0.000 2.509 68 G HA2 0.515 4.475 3.960 -0.000 0.000 0.259 68 G HA3 0.515 4.475 3.960 -0.000 0.000 0.259 68 G C 1.100 176.018 174.900 0.030 0.000 1.169 68 G CA 1.167 46.284 45.100 0.029 0.000 0.953 68 G HN 2.858 nan 8.290 nan 0.000 0.563 69 G N -1.573 107.241 108.800 0.023 0.000 2.659 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 69 G C 0.469 175.371 174.900 0.005 0.000 1.369 69 G CA 0.515 45.623 45.100 0.013 0.000 0.937 69 G HN 0.723 nan 8.290 nan 0.000 0.485 70 K N 0.226 120.622 120.400 -0.007 0.000 2.189 70 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 70 K C 2.613 179.112 176.600 -0.168 0.000 1.046 70 K CA 1.909 58.169 56.287 -0.045 0.000 0.928 70 K CB 0.012 32.468 32.500 -0.073 0.000 0.720 70 K HN 0.393 nan 8.250 nan 0.000 0.458 71 S N 0.025 115.648 115.700 -0.129 0.000 2.325 71 S HA -0.085 4.385 4.470 -0.000 0.000 0.213 71 S C 2.153 176.693 174.600 -0.099 0.000 1.031 71 S CA 1.410 59.524 58.200 -0.143 0.000 0.984 71 S CB -0.670 62.474 63.200 -0.094 0.000 0.939 71 S HN 0.427 nan 8.310 nan 0.000 0.438 72 G N 1.397 110.167 108.800 -0.050 0.000 2.599 72 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 72 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 72 G C 1.445 176.340 174.900 -0.009 0.000 1.193 72 G CA 1.362 46.449 45.100 -0.022 0.000 0.778 72 G HN 0.714 nan 8.290 nan 0.000 0.589 73 Q N 0.034 119.844 119.800 0.016 0.000 2.062 73 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 73 Q C 2.677 178.708 176.000 0.052 0.000 0.996 73 Q CA 1.593 57.440 55.803 0.073 0.000 0.859 73 Q CB -0.398 28.443 28.738 0.172 0.000 0.920 73 Q HN 0.577 nan 8.270 nan 0.000 0.415 74 I N 1.105 121.642 120.570 -0.056 0.000 2.091 74 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 74 I C 2.100 178.197 176.117 -0.034 0.000 1.061 74 I CA 1.444 62.673 61.300 -0.118 0.000 1.317 74 I CB -0.418 37.385 38.000 -0.328 0.000 1.031 74 I HN 0.212 nan 8.210 nan 0.000 0.401 75 D N 0.648 121.023 120.400 -0.042 0.000 2.123 75 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 75 D C 2.190 178.492 176.300 0.003 0.000 0.992 75 D CA 1.570 55.563 54.000 -0.012 0.000 0.833 75 D CB -0.146 40.646 40.800 -0.014 0.000 0.954 75 D HN 0.367 nan 8.370 nan 0.000 0.455 76 A N 0.964 123.787 122.820 0.004 0.000 1.859 76 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 76 A C 2.458 180.041 177.584 -0.002 0.000 1.198 76 A CA 1.565 53.606 52.037 0.006 0.000 0.629 76 A CB -0.981 18.029 19.000 0.016 0.000 0.830 76 A HN 0.272 nan 8.150 nan 0.000 0.446 77 I N -0.293 120.286 120.570 0.016 0.000 2.091 77 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 77 I C 2.540 178.637 176.117 -0.033 0.000 1.061 77 I CA 2.177 63.477 61.300 0.000 0.000 1.317 77 I CB -0.399 37.646 38.000 0.076 0.000 1.031 77 I HN 0.479 nan 8.210 nan 0.000 0.401 78 K N 0.886 121.278 120.400 -0.014 0.000 2.189 78 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 78 K C 2.153 178.741 176.600 -0.019 0.000 1.046 78 K CA 1.514 57.785 56.287 -0.026 0.000 0.928 78 K CB -0.116 32.398 32.500 0.023 0.000 0.720 78 K HN 0.304 nan 8.250 nan 0.000 0.458 79 L N 0.420 121.639 121.223 -0.008 0.000 2.034 79 L HA -0.005 4.335 4.340 -0.000 0.000 0.203 79 L C 2.302 179.137 176.870 -0.059 0.000 1.074 79 L CA 2.255 57.091 54.840 -0.007 0.000 0.748 79 L CB -1.630 40.426 42.059 -0.005 0.000 0.905 79 L HN 0.424 nan 8.230 nan 0.000 0.439 80 G N 0.939 109.685 108.800 -0.091 0.000 2.469 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 80 G C 1.599 176.394 174.900 -0.175 0.000 1.136 80 G CA 0.917 45.923 45.100 -0.156 0.000 0.759 80 G HN 0.340 nan 8.290 nan 0.000 0.562 81 I N 1.958 122.432 120.570 -0.160 0.000 2.058 81 I HA -0.184 3.986 4.170 -0.000 0.000 0.235 81 I C 3.211 179.216 176.117 -0.187 0.000 1.053 81 I CA 1.488 62.668 61.300 -0.200 0.000 1.313 81 I CB -1.493 36.381 38.000 -0.210 0.000 1.039 81 I HN 0.268 nan 8.210 nan 0.000 0.396 82 A N 0.164 122.892 122.820 -0.153 0.000 2.272 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.213 82 A C 2.399 179.947 177.584 -0.060 0.000 1.183 82 A CA 1.534 53.507 52.037 -0.107 0.000 0.719 82 A CB -0.832 18.147 19.000 -0.036 0.000 0.771 82 A HN 0.496 nan 8.150 nan 0.000 0.484 83 R N -1.152 119.294 120.500 -0.091 0.000 2.146 83 R HA 0.231 4.571 4.340 -0.000 0.000 0.206 83 R C 2.209 178.467 176.300 -0.069 0.000 1.049 83 R CA 1.116 57.167 56.100 -0.082 0.000 1.029 83 R CB -0.319 29.900 30.300 -0.135 0.000 0.949 83 R HN 0.321 nan 8.270 nan 0.000 0.471 84 A N 1.473 124.238 122.820 -0.091 0.000 1.845 84 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 84 A C 1.916 179.540 177.584 0.067 0.000 1.195 84 A CA 1.546 53.584 52.037 0.002 0.000 0.616 84 A CB -0.668 18.314 19.000 -0.029 0.000 0.832 84 A HN 0.345 nan 8.150 nan 0.000 0.443 85 L N -1.053 120.147 121.223 -0.038 0.000 2.549 85 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 85 L C 1.840 178.677 176.870 -0.054 0.000 1.162 85 L CA 1.022 55.823 54.840 -0.066 0.000 0.834 85 L CB -1.253 40.675 42.059 -0.218 0.000 0.947 85 L HN 0.136 nan 8.230 nan 0.000 0.452 86 V N -1.074 118.846 119.914 0.009 0.000 2.949 86 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 86 V C 2.498 178.623 176.094 0.052 0.000 1.086 86 V CA 1.150 63.475 62.300 0.042 0.000 1.097 86 V CB 0.531 32.383 31.823 0.048 0.000 0.762 86 V HN 0.676 nan 8.190 nan 0.000 0.470 87 Q N -0.792 119.047 119.800 0.066 0.000 1.993 87 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 87 Q C 2.059 178.087 176.000 0.046 0.000 0.984 87 Q CA 2.411 58.254 55.803 0.066 0.000 0.837 87 Q CB -0.349 28.459 28.738 0.118 0.000 0.902 87 Q HN 0.716 nan 8.270 nan 0.000 0.423 88 Y N 0.392 120.665 120.300 -0.046 0.000 2.509 88 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 88 Y C 0.251 176.106 175.900 -0.075 0.000 1.133 88 Y CA 0.803 58.842 58.100 -0.101 0.000 1.283 88 Y CB 0.630 39.006 38.460 -0.141 0.000 1.001 88 Y HN 0.143 nan 8.280 nan 0.000 0.555 89 N N -0.214 118.523 118.700 0.062 0.000 2.824 89 N HA 0.099 4.839 4.740 -0.000 0.000 0.224 89 N C -2.812 172.764 175.510 0.109 0.000 1.418 89 N CA -0.566 52.505 53.050 0.034 0.000 0.743 89 N CB 1.277 39.647 38.487 -0.194 0.000 1.395 89 N HN -0.037 nan 8.380 nan 0.000 0.548 90 P HA 0.089 nan 4.420 nan 0.000 0.259 90 P C -0.237 177.149 177.300 0.144 0.000 1.480 90 P CA 0.421 63.590 63.100 0.114 0.000 0.842 90 P CB 0.240 31.978 31.700 0.064 0.000 1.513 91 D N -1.465 119.074 120.400 0.232 0.000 2.422 91 D HA -0.036 4.604 4.640 -0.000 0.000 0.218 91 D C 0.703 177.107 176.300 0.174 0.000 1.047 91 D CA 0.298 54.401 54.000 0.171 0.000 0.885 91 D CB -0.543 40.354 40.800 0.161 0.000 1.035 91 D HN 0.204 nan 8.370 nan 0.000 0.502 92 Y N 1.478 121.808 120.300 0.050 0.000 2.685 92 Y HA 0.125 4.675 4.550 -0.000 0.000 0.365 92 Y C 1.942 177.874 175.900 0.053 0.000 1.113 92 Y CA -0.149 57.982 58.100 0.052 0.000 1.470 92 Y CB -0.313 38.180 38.460 0.055 0.000 1.361 92 Y HN -0.192 nan 8.280 nan 0.000 0.490 93 R N 1.053 121.650 120.500 0.162 0.000 2.173 93 R HA 0.169 4.509 4.340 -0.000 0.000 0.208 93 R C 1.727 178.079 176.300 0.086 0.000 1.035 93 R CA 0.867 57.035 56.100 0.113 0.000 1.004 93 R CB -0.263 30.086 30.300 0.081 0.000 0.917 93 R HN 0.185 nan 8.270 nan 0.000 0.462 94 A N 0.744 123.602 122.820 0.062 0.000 2.233 94 A HA 0.036 4.356 4.320 -0.000 0.000 0.230 94 A C 0.885 178.506 177.584 0.061 0.000 1.347 94 A CA 0.964 53.025 52.037 0.040 0.000 1.087 94 A CB -0.499 18.506 19.000 0.008 0.000 0.871 94 A HN 0.504 nan 8.150 nan 0.000 0.519 95 K N -2.800 117.665 120.400 0.108 0.000 2.868 95 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 95 K C 1.094 177.826 176.600 0.221 0.000 1.543 95 K CA 0.227 56.615 56.287 0.169 0.000 1.212 95 K CB -0.547 32.074 32.500 0.201 0.000 1.840 95 K HN 0.001 nan 8.250 nan 0.000 0.571 96 L N 1.898 123.247 121.223 0.210 0.000 2.103 96 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 96 L C 2.184 179.120 176.870 0.111 0.000 1.080 96 L CA 2.324 57.287 54.840 0.206 0.000 0.764 96 L CB -0.300 41.841 42.059 0.137 0.000 0.890 96 L HN 0.544 nan 8.230 nan 0.000 0.435 97 K N -1.692 118.743 120.400 0.059 0.000 2.266 97 K HA 0.107 4.427 4.320 -0.000 0.000 0.209 97 K C -0.461 176.118 176.600 -0.034 0.000 1.065 97 K CA 0.393 56.681 56.287 0.002 0.000 0.946 97 K CB -0.695 31.811 32.500 0.009 0.000 1.069 97 K HN 0.080 nan 8.250 nan 0.000 0.472 98 P HA -0.211 nan 4.420 nan 0.000 0.215 98 P C 1.258 178.516 177.300 -0.071 0.000 1.163 98 P CA 1.128 64.212 63.100 -0.027 0.000 0.894 98 P CB 0.095 31.796 31.700 0.001 0.000 0.791 99 L N -2.519 118.665 121.223 -0.064 0.000 2.217 99 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 99 L C 1.123 177.656 176.870 -0.561 0.000 1.107 99 L CA 1.942 56.665 54.840 -0.196 0.000 0.783 99 L CB -1.838 40.279 42.059 0.097 0.000 0.919 99 L HN 0.238 nan 8.230 nan 0.000 0.442 100 G N -0.176 108.383 108.800 -0.402 0.000 2.470 100 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.286 100 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.286 100 G C 0.108 174.666 174.900 -0.569 0.000 1.115 100 G CA -0.054 44.807 45.100 -0.399 0.000 1.122 100 G HN 0.346 nan 8.290 nan 0.000 0.522 101 F N -0.454 119.492 119.950 -0.006 0.000 2.698 101 F HA 0.449 4.976 4.527 -0.000 0.000 0.304 101 F C 0.743 176.532 175.800 -0.017 0.000 1.108 101 F CA -0.597 57.395 58.000 -0.013 0.000 1.263 101 F CB 0.950 39.942 39.000 -0.013 0.000 1.013 101 F HN 0.276 nan 8.300 nan 0.000 0.532 102 L N 1.619 122.894 121.223 0.087 0.000 2.427 102 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 102 L C -1.036 175.844 176.870 0.016 0.000 0.989 102 L CA 0.174 55.047 54.840 0.054 0.000 0.865 102 L CB 0.780 42.871 42.059 0.052 0.000 1.209 102 L HN 0.034 nan 8.230 nan 0.000 0.430 103 T N 3.706 118.267 114.554 0.012 0.000 4.063 103 T HA 0.138 4.488 4.350 -0.000 0.000 0.430 103 T C 0.755 175.456 174.700 0.001 0.000 1.293 103 T CA -0.751 61.348 62.100 -0.000 0.000 1.109 103 T CB 1.367 70.226 68.868 -0.014 0.000 1.320 103 T HN 0.354 nan 8.240 nan 0.000 0.456 104 R N 1.426 121.926 120.500 0.001 0.000 2.261 104 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 104 R C 0.513 176.813 176.300 -0.001 0.000 1.141 104 R CA 0.977 57.078 56.100 0.001 0.000 1.001 104 R CB -0.533 29.768 30.300 0.002 0.000 0.866 104 R HN 0.884 nan 8.270 nan 0.000 0.468 105 D N -1.664 118.733 120.400 -0.004 0.000 2.699 105 D HA -0.206 4.434 4.640 -0.000 0.000 0.239 105 D C 0.932 177.229 176.300 -0.005 0.000 1.136 105 D CA 0.765 54.761 54.000 -0.007 0.000 0.668 105 D CB -0.924 39.872 40.800 -0.007 0.000 1.060 105 D HN 0.271 nan 8.370 nan 0.000 0.429 106 A N 1.138 123.956 122.820 -0.004 0.000 1.916 106 A HA -0.319 4.000 4.320 -0.000 0.000 0.224 106 A C 1.225 178.808 177.584 -0.002 0.000 1.366 106 A CA 2.200 54.236 52.037 -0.002 0.000 0.692 106 A CB -0.598 18.401 19.000 -0.002 0.000 0.841 106 A HN 0.626 nan 8.150 nan 0.000 0.480 107 R N -0.481 120.017 120.500 -0.004 0.000 4.730 107 R HA 0.034 4.374 4.340 -0.000 0.000 0.137 107 R C -0.267 176.032 176.300 -0.003 0.000 0.240 107 R CA 0.430 56.528 56.100 -0.004 0.000 0.890 107 R CB -1.218 29.078 30.300 -0.007 0.000 0.980 107 R HN 0.501 nan 8.270 nan 0.000 0.263 108 V N -0.804 119.110 119.914 -0.001 0.000 3.166 108 V HA 0.412 4.532 4.120 -0.000 0.000 0.317 108 V C 0.672 176.767 176.094 0.002 0.000 1.136 108 V CA -1.365 60.935 62.300 0.001 0.000 1.035 108 V CB 1.724 33.549 31.823 0.002 0.000 1.110 108 V HN 0.158 nan 8.190 nan 0.000 0.450 109 V N 2.561 122.477 119.914 0.003 0.000 2.493 109 V HA 0.107 4.227 4.120 -0.000 0.000 0.292 109 V C 0.654 176.752 176.094 0.007 0.000 1.016 109 V CA 0.342 62.645 62.300 0.005 0.000 1.097 109 V CB 0.247 32.074 31.823 0.006 0.000 0.947 109 V HN 1.131 nan 8.190 nan 0.000 0.479 110 E N 6.710 126.915 120.200 0.008 0.000 2.277 110 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 110 E C 0.305 176.913 176.600 0.013 0.000 1.022 110 E CA -0.945 55.461 56.400 0.010 0.000 0.853 110 E CB 0.975 30.681 29.700 0.010 0.000 1.086 110 E HN 0.605 nan 8.360 nan 0.000 0.397 111 R N 2.438 122.945 120.500 0.012 0.000 2.566 111 R HA -0.110 4.230 4.340 -0.000 0.000 0.273 111 R C -0.129 176.187 176.300 0.025 0.000 0.981 111 R CA 0.111 56.219 56.100 0.014 0.000 1.091 111 R CB 0.549 30.853 30.300 0.008 0.000 0.924 111 R HN 0.684 nan 8.270 nan 0.000 0.411 112 K N 4.590 125.007 120.400 0.029 0.000 2.315 112 K HA 0.043 4.363 4.320 -0.000 0.000 0.291 112 K C -0.792 175.844 176.600 0.060 0.000 1.074 112 K CA -0.219 56.093 56.287 0.043 0.000 0.936 112 K CB 0.493 33.019 32.500 0.044 0.000 1.049 112 K HN 0.388 nan 8.250 nan 0.000 0.471 113 K N 3.424 123.872 120.400 0.080 0.000 2.258 113 K HA 0.048 4.368 4.320 -0.000 0.000 0.264 113 K C -0.404 176.322 176.600 0.210 0.000 1.007 113 K CA -0.244 56.140 56.287 0.163 0.000 0.941 113 K CB 0.268 32.868 32.500 0.166 0.000 0.966 113 K HN 0.472 nan 8.250 nan 0.000 0.480 114 Y N -1.108 119.171 120.300 -0.034 0.000 2.411 114 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 114 Y C 1.209 177.070 175.900 -0.065 0.000 1.186 114 Y CA -0.482 57.590 58.100 -0.046 0.000 1.381 114 Y CB 0.536 38.977 38.460 -0.033 0.000 1.273 114 Y HN 0.740 nan 8.280 nan 0.000 0.546 115 G N 2.296 111.008 108.800 -0.147 0.000 2.141 115 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 115 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 115 G C -0.373 174.395 174.900 -0.218 0.000 0.982 115 G CA -0.096 44.850 45.100 -0.256 0.000 0.662 115 G HN 0.596 nan 8.290 nan 0.000 0.527 116 K N -0.063 120.228 120.400 -0.183 0.000 2.739 116 K HA 0.210 4.530 4.320 -0.000 0.000 0.288 116 K C 0.762 177.311 176.600 -0.085 0.000 1.142 116 K CA -0.689 55.512 56.287 -0.143 0.000 1.060 116 K CB 0.457 32.926 32.500 -0.052 0.000 1.338 116 K HN 0.217 nan 8.250 nan 0.000 0.514 117 H N 1.722 120.801 119.070 0.014 0.000 2.391 117 H HA -0.213 4.343 4.556 -0.000 0.000 0.283 117 H C -0.316 175.024 175.328 0.021 0.000 1.132 117 H CA 1.671 57.730 56.048 0.018 0.000 1.154 117 H CB 0.103 29.872 29.762 0.013 0.000 1.351 117 H HN 0.379 nan 8.280 nan 0.000 0.474 118 K N -1.114 119.362 120.400 0.127 0.000 2.756 118 K HA 0.561 4.881 4.320 -0.000 0.000 0.218 118 K C 0.479 177.110 176.600 0.052 0.000 1.057 118 K CA 0.346 56.679 56.287 0.078 0.000 1.056 118 K CB 2.152 34.694 32.500 0.069 0.000 1.235 118 K HN 0.141 nan 8.250 nan 0.000 0.547 119 A N 1.794 124.641 122.820 0.044 0.000 1.468 119 A HA -0.413 3.907 4.320 -0.000 0.000 0.224 119 A C 1.562 179.163 177.584 0.028 0.000 0.358 119 A CA 2.442 54.500 52.037 0.036 0.000 1.097 119 A CB -1.057 17.960 19.000 0.028 0.000 1.465 119 A HN 0.688 nan 8.150 nan 0.000 0.719 120 R N -2.913 117.603 120.500 0.025 0.000 2.756 120 R HA 0.212 4.552 4.340 -0.000 0.000 0.170 120 R C 0.836 177.149 176.300 0.021 0.000 0.800 120 R CA -0.173 55.935 56.100 0.014 0.000 1.052 120 R CB 0.004 30.310 30.300 0.011 0.000 1.437 120 R HN 0.380 nan 8.270 nan 0.000 0.607 121 R N 2.903 123.427 120.500 0.041 0.000 2.730 121 R HA -0.031 4.309 4.340 -0.000 0.000 0.327 121 R C -0.843 175.512 176.300 0.092 0.000 0.825 121 R CA 0.453 56.593 56.100 0.067 0.000 1.130 121 R CB -0.404 29.946 30.300 0.083 0.000 0.883 121 R HN 0.277 nan 8.270 nan 0.000 0.407 122 A N 7.481 130.343 122.820 0.070 0.000 2.248 122 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 122 A C -2.124 175.550 177.584 0.151 0.000 1.101 122 A CA -1.372 50.691 52.037 0.045 0.000 0.875 122 A CB 0.539 19.529 19.000 -0.017 0.000 1.207 122 A HN 0.643 nan 8.150 nan 0.000 0.504 123 P HA 0.083 nan 4.420 nan 0.000 0.272 123 P C -0.731 176.658 177.300 0.148 0.000 1.230 123 P CA -0.189 63.040 63.100 0.215 0.000 0.788 123 P CB 0.448 32.214 31.700 0.109 0.000 0.949 124 Q N 0.814 120.699 119.800 0.142 0.000 2.337 124 Q HA 0.068 4.408 4.340 -0.000 0.000 0.270 124 Q C -0.556 175.545 176.000 0.169 0.000 1.002 124 Q CA 0.018 55.894 55.803 0.122 0.000 0.888 124 Q CB 0.236 29.021 28.738 0.079 0.000 1.222 124 Q HN 0.488 nan 8.270 nan 0.000 0.400 125 Y N 1.481 121.790 120.300 0.014 0.000 2.316 125 Y HA 0.105 4.655 4.550 -0.000 0.000 0.324 125 Y C 0.336 176.238 175.900 0.004 0.000 1.267 125 Y CA -0.022 58.082 58.100 0.005 0.000 1.311 125 Y CB 1.128 39.589 38.460 0.001 0.000 1.267 125 Y HN 0.704 nan 8.280 nan 0.000 0.516 126 S N 1.528 116.890 115.700 -0.563 0.000 3.600 126 S HA 0.113 4.583 4.470 -0.000 0.000 0.179 126 S C -0.540 173.595 174.600 -0.774 0.000 0.816 126 S CA -0.149 57.747 58.200 -0.507 0.000 0.916 126 S CB -0.003 63.059 63.200 -0.229 0.000 1.164 126 S HN 0.616 nan 8.310 nan 0.000 0.709 127 K N 2.356 122.355 120.400 -0.668 0.000 4.326 127 K HA -0.200 4.120 4.320 -0.000 0.000 0.299 127 K C -0.682 175.776 176.600 -0.237 0.000 1.005 127 K CA 0.644 56.678 56.287 -0.422 0.000 0.935 127 K CB -1.126 31.060 32.500 -0.524 0.000 1.551 127 K HN 0.678 nan 8.250 nan 0.000 0.438 128 R N 0.000 120.409 120.500 -0.151 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 128 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535