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 1ibk_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 0.000 176.539 176.600 -0.102 0.000 1.382 2 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 2 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 3 Q N -1.179 118.468 119.800 -0.256 0.000 2.687 3 Q HA 0.514 4.854 4.340 -0.000 0.000 0.295 3 Q C -1.767 173.943 176.000 -0.483 0.000 0.920 3 Q CA -0.587 55.120 55.803 -0.159 0.000 0.766 3 Q CB 2.602 31.317 28.738 -0.039 0.000 1.467 3 Q HN 0.073 nan 8.270 nan 0.000 0.415 4 Y N -0.404 120.108 120.300 0.352 0.000 2.552 4 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 4 Y C -1.472 174.687 175.900 0.432 0.000 1.094 4 Y CA -0.732 57.588 58.100 0.367 0.000 1.028 4 Y CB 1.923 40.608 38.460 0.374 0.000 1.321 4 Y HN 0.624 nan 8.280 nan 0.000 0.456 5 Y N 0.235 120.735 120.300 0.333 0.000 2.588 5 Y HA 0.850 5.400 4.550 -0.000 0.000 0.343 5 Y C -0.754 175.188 175.900 0.071 0.000 1.065 5 Y CA -0.901 57.287 58.100 0.147 0.000 1.038 5 Y CB 2.568 41.098 38.460 0.116 0.000 1.297 5 Y HN 0.720 nan 8.280 nan 0.000 0.467 6 G N 1.263 109.587 108.800 -0.794 0.000 2.742 6 G HA2 0.420 4.380 3.960 -0.000 0.000 0.296 6 G HA3 0.420 4.380 3.960 -0.000 0.000 0.296 6 G C -0.596 173.743 174.900 -0.935 0.000 1.436 6 G CA -0.321 44.460 45.100 -0.531 0.000 0.928 6 G HN 0.603 nan 8.290 nan 0.000 0.520 7 T N 0.261 114.552 114.554 -0.438 0.000 2.901 7 T HA 0.357 4.707 4.350 -0.000 0.000 0.252 7 T C 1.452 176.031 174.700 -0.202 0.000 1.035 7 T CA 1.257 63.179 62.100 -0.297 0.000 1.142 7 T CB -0.545 68.308 68.868 -0.025 0.000 0.869 7 T HN 2.127 nan 8.240 nan 0.000 0.442 8 G N 2.596 111.318 108.800 -0.129 0.000 2.905 8 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.209 8 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.209 8 G C -0.533 174.335 174.900 -0.053 0.000 0.658 8 G CA -0.359 44.689 45.100 -0.087 0.000 0.826 8 G HN 0.478 nan 8.290 nan 0.000 0.359 9 R N 0.777 121.260 120.500 -0.028 0.000 2.795 9 R HA 0.861 5.201 4.340 -0.000 0.000 0.275 9 R C -0.157 176.137 176.300 -0.009 0.000 0.981 9 R CA -1.208 54.884 56.100 -0.012 0.000 0.917 9 R CB 2.105 32.404 30.300 -0.002 0.000 1.202 9 R HN 0.784 nan 8.270 nan 0.000 0.469 10 R N 1.424 121.921 120.500 -0.005 0.000 2.868 10 R HA 0.073 4.413 4.340 -0.000 0.000 0.262 10 R C -1.760 174.537 176.300 -0.005 0.000 1.163 10 R CA -0.695 55.401 56.100 -0.007 0.000 1.105 10 R CB 0.458 30.749 30.300 -0.015 0.000 1.270 10 R HN 0.604 nan 8.270 nan 0.000 0.437 11 K N 3.861 124.258 120.400 -0.004 0.000 3.689 11 K HA -0.258 4.062 4.320 -0.000 0.000 0.276 11 K C -0.778 175.822 176.600 0.001 0.000 0.932 11 K CA 1.658 57.944 56.287 -0.003 0.000 0.758 11 K CB -0.893 31.601 32.500 -0.010 0.000 1.500 11 K HN 0.960 nan 8.250 nan 0.000 0.448 12 E N -2.155 118.048 120.200 0.006 0.000 2.320 12 E HA -0.261 4.089 4.350 -0.000 0.000 0.234 12 E C -1.063 175.546 176.600 0.014 0.000 1.183 12 E CA 0.761 57.167 56.400 0.010 0.000 0.713 12 E CB -1.113 28.593 29.700 0.010 0.000 1.226 12 E HN 0.661 nan 8.360 nan 0.000 0.382 13 A N -0.153 122.675 122.820 0.014 0.000 2.566 13 A HA 0.686 5.005 4.320 -0.000 0.000 0.297 13 A C -0.922 176.671 177.584 0.015 0.000 1.059 13 A CA -0.304 51.746 52.037 0.021 0.000 0.691 13 A CB 2.008 21.024 19.000 0.027 0.000 1.282 13 A HN 0.231 nan 8.150 nan 0.000 0.401 14 V N 0.062 119.986 119.914 0.017 0.000 2.789 14 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 14 V C 0.070 176.159 176.094 -0.007 0.000 1.073 14 V CA -0.169 62.132 62.300 0.002 0.000 0.921 14 V CB 1.826 33.654 31.823 0.008 0.000 1.009 14 V HN 1.807 nan 8.190 nan 0.000 0.426 15 A N 3.826 126.621 122.820 -0.043 0.000 2.499 15 A HA 0.644 4.964 4.320 -0.000 0.000 0.280 15 A C -0.270 177.207 177.584 -0.178 0.000 1.135 15 A CA -0.769 51.224 52.037 -0.074 0.000 0.744 15 A CB 0.817 19.799 19.000 -0.030 0.000 1.213 15 A HN 0.821 nan 8.150 nan 0.000 0.434 16 R N 1.335 121.715 120.500 -0.200 0.000 2.421 16 R HA 0.353 4.693 4.340 -0.000 0.000 0.305 16 R C -0.753 175.249 176.300 -0.496 0.000 1.039 16 R CA -0.131 55.747 56.100 -0.371 0.000 1.003 16 R CB 0.757 30.942 30.300 -0.192 0.000 0.959 16 R HN 0.335 nan 8.270 nan 0.000 0.427 17 V N 5.672 125.161 119.914 -0.707 0.000 2.334 17 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 17 V C -0.466 175.443 176.094 -0.308 0.000 1.016 17 V CA -0.421 61.628 62.300 -0.418 0.000 0.832 17 V CB 0.610 32.253 31.823 -0.300 0.000 0.999 17 V HN 0.609 nan 8.190 nan 0.000 0.439 18 F N 5.621 125.633 119.950 0.103 0.000 2.332 18 F HA 0.527 5.054 4.527 -0.000 0.000 0.368 18 F C 0.214 176.148 175.800 0.224 0.000 1.110 18 F CA -0.534 57.614 58.000 0.246 0.000 1.087 18 F CB 1.154 40.363 39.000 0.347 0.000 1.235 18 F HN 0.240 nan 8.300 nan 0.000 0.470 19 L N 4.574 126.078 121.223 0.469 0.000 2.360 19 L HA 0.687 5.027 4.340 -0.000 0.000 0.271 19 L C -0.369 176.788 176.870 0.478 0.000 1.057 19 L CA -0.758 54.349 54.840 0.444 0.000 0.803 19 L CB 1.708 44.042 42.059 0.458 0.000 1.207 19 L HN 0.598 nan 8.230 nan 0.000 0.445 20 R N 1.582 122.322 120.500 0.401 0.000 2.594 20 R HA 0.355 4.695 4.340 -0.000 0.000 0.265 20 R C -2.807 173.529 176.300 0.060 0.000 1.070 20 R CA -1.694 54.535 56.100 0.216 0.000 0.909 20 R CB 1.926 32.307 30.300 0.136 0.000 1.243 20 R HN 0.255 nan 8.270 nan 0.000 0.455 21 P HA 0.317 nan 4.420 nan 0.000 0.276 21 P C -0.476 176.765 177.300 -0.099 0.000 1.243 21 P CA -0.050 62.889 63.100 -0.268 0.000 0.768 21 P CB 1.366 32.885 31.700 -0.302 0.000 0.856 22 G N 2.174 110.935 108.800 -0.064 0.000 2.364 22 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.286 22 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.286 22 G C 0.538 175.438 174.900 0.001 0.000 1.241 22 G CA -0.323 44.765 45.100 -0.020 0.000 0.887 22 G HN 0.426 nan 8.290 nan 0.000 0.484 23 N N -0.615 118.092 118.700 0.011 0.000 2.023 23 N HA 0.037 4.777 4.740 -0.000 0.000 0.200 23 N C 1.562 177.088 175.510 0.026 0.000 1.048 23 N CA 3.004 56.064 53.050 0.017 0.000 0.872 23 N CB -0.144 38.354 38.487 0.019 0.000 1.070 23 N HN 1.701 nan 8.380 nan 0.000 0.441 24 G N -0.083 108.737 108.800 0.033 0.000 2.507 24 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.205 24 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.205 24 G C -0.510 174.396 174.900 0.011 0.000 0.996 24 G CA 0.053 45.173 45.100 0.034 0.000 0.776 24 G HN 0.658 nan 8.290 nan 0.000 0.532 25 K N 0.170 120.582 120.400 0.020 0.000 2.107 25 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 25 K C -0.399 176.204 176.600 0.004 0.000 1.012 25 K CA -0.699 55.599 56.287 0.018 0.000 0.920 25 K CB 2.132 34.657 32.500 0.041 0.000 1.033 25 K HN 0.139 nan 8.250 nan 0.000 0.478 26 V N 0.442 120.354 119.914 -0.003 0.000 2.925 26 V HA 0.374 4.494 4.120 -0.000 0.000 0.311 26 V C -0.782 175.353 176.094 0.067 0.000 1.104 26 V CA -0.939 61.351 62.300 -0.016 0.000 0.954 26 V CB 2.236 33.925 31.823 -0.224 0.000 1.022 26 V HN 0.978 nan 8.190 nan 0.000 0.427 27 T N 2.203 116.802 114.554 0.075 0.000 2.863 27 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 27 T C -0.840 173.856 174.700 -0.007 0.000 1.009 27 T CA -0.475 61.670 62.100 0.075 0.000 0.989 27 T CB 1.857 70.812 68.868 0.144 0.000 1.004 27 T HN 0.419 nan 8.240 nan 0.000 0.455 28 V N 4.456 124.311 119.914 -0.097 0.000 2.380 28 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 28 V C -0.074 175.803 176.094 -0.363 0.000 1.015 28 V CA -1.052 61.080 62.300 -0.281 0.000 0.834 28 V CB 1.058 32.621 31.823 -0.434 0.000 1.009 28 V HN 1.012 nan 8.190 nan 0.000 0.428 29 N N 4.130 122.654 118.700 -0.293 0.000 2.708 29 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 29 N C 1.218 176.668 175.510 -0.100 0.000 1.097 29 N CA 1.587 54.512 53.050 -0.209 0.000 0.710 29 N CB -1.107 37.189 38.487 -0.319 0.000 1.032 29 N HN 1.512 nan 8.380 nan 0.000 0.551 30 G N -1.349 107.442 108.800 -0.015 0.000 2.241 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 30 G C -0.063 174.833 174.900 -0.005 0.000 0.998 30 G CA 0.535 45.649 45.100 0.023 0.000 0.621 30 G HN 0.521 nan 8.290 nan 0.000 0.519 31 Q N 0.584 120.348 119.800 -0.061 0.000 2.214 31 Q HA 0.445 4.785 4.340 -0.000 0.000 0.251 31 Q C -0.512 175.479 176.000 -0.015 0.000 0.936 31 Q CA -0.724 55.057 55.803 -0.035 0.000 0.894 31 Q CB 1.184 29.896 28.738 -0.044 0.000 1.252 31 Q HN 0.313 nan 8.270 nan 0.000 0.448 32 D N 0.647 121.061 120.400 0.023 0.000 2.372 32 D HA -0.058 4.582 4.640 -0.000 0.000 0.243 32 D C 0.544 176.891 176.300 0.078 0.000 1.121 32 D CA 0.067 54.105 54.000 0.063 0.000 0.898 32 D CB 0.704 41.545 40.800 0.068 0.000 1.202 32 D HN 0.436 nan 8.370 nan 0.000 0.428 33 F N 3.609 123.525 119.950 -0.056 0.000 2.043 33 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 33 F C 1.811 177.591 175.800 -0.033 0.000 1.118 33 F CA 1.651 59.599 58.000 -0.087 0.000 1.202 33 F CB -0.342 38.654 39.000 -0.007 0.000 0.965 33 F HN 0.445 nan 8.300 nan 0.000 0.482 34 N N 0.274 119.017 118.700 0.072 0.000 2.609 34 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 34 N C 1.472 176.975 175.510 -0.011 0.000 1.157 34 N CA 0.921 53.968 53.050 -0.006 0.000 0.918 34 N CB -0.101 38.429 38.487 0.072 0.000 0.978 34 N HN 0.488 nan 8.380 nan 0.000 0.448 35 E N -0.179 120.017 120.200 -0.007 0.000 2.132 35 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 35 E C 1.644 178.260 176.600 0.027 0.000 0.951 35 E CA 0.224 56.633 56.400 0.015 0.000 0.843 35 E CB -0.282 29.436 29.700 0.030 0.000 0.807 35 E HN 0.171 nan 8.360 nan 0.000 0.467 36 Y N 0.307 120.482 120.300 -0.208 0.000 2.145 36 Y HA -0.000 4.550 4.550 -0.000 0.000 0.286 36 Y C 0.405 176.240 175.900 -0.108 0.000 1.145 36 Y CA 1.225 59.171 58.100 -0.257 0.000 1.148 36 Y CB -0.068 38.069 38.460 -0.538 0.000 0.981 36 Y HN -0.009 nan 8.280 nan 0.000 0.507 37 F N 1.814 121.659 119.950 -0.175 0.000 2.560 37 F HA 0.169 4.696 4.527 -0.000 0.000 0.338 37 F C 0.605 176.274 175.800 -0.219 0.000 1.201 37 F CA -0.907 56.909 58.000 -0.307 0.000 1.291 37 F CB -0.084 38.648 39.000 -0.447 0.000 1.627 37 F HN -0.103 nan 8.300 nan 0.000 0.588 38 Q N 1.770 121.578 119.800 0.012 0.000 2.281 38 Q HA 0.128 4.468 4.340 -0.000 0.000 0.267 38 Q C 0.661 176.644 176.000 -0.027 0.000 1.053 38 Q CA 0.031 55.828 55.803 -0.010 0.000 0.905 38 Q CB 1.144 29.876 28.738 -0.011 0.000 1.195 38 Q HN 0.806 nan 8.270 nan 0.000 0.398 39 G N 4.932 113.715 108.800 -0.028 0.000 2.290 39 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.270 39 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.270 39 G C -0.333 174.530 174.900 -0.061 0.000 0.891 39 G CA 0.334 45.411 45.100 -0.038 0.000 1.321 39 G HN 0.568 nan 8.290 nan 0.000 0.425 40 L N 1.727 122.898 121.223 -0.086 0.000 2.514 40 L HA 0.164 4.504 4.340 -0.000 0.000 0.257 40 L C 1.757 178.547 176.870 -0.133 0.000 1.101 40 L CA -1.245 53.518 54.840 -0.130 0.000 0.911 40 L CB 1.275 43.212 42.059 -0.203 0.000 1.162 40 L HN 0.123 nan 8.230 nan 0.000 0.477 41 V N 1.076 120.934 119.914 -0.095 0.000 2.265 41 V HA -0.413 3.707 4.120 -0.000 0.000 0.259 41 V C 2.606 178.642 176.094 -0.097 0.000 1.084 41 V CA 2.197 64.451 62.300 -0.078 0.000 1.076 41 V CB -0.684 31.102 31.823 -0.062 0.000 0.680 41 V HN 0.801 nan 8.190 nan 0.000 0.452 42 R N -0.106 120.314 120.500 -0.132 0.000 2.134 42 R HA -0.293 4.047 4.340 -0.000 0.000 0.248 42 R C 2.378 178.578 176.300 -0.166 0.000 1.143 42 R CA 1.810 57.818 56.100 -0.154 0.000 0.957 42 R CB -1.306 28.870 30.300 -0.206 0.000 0.867 42 R HN 0.611 nan 8.270 nan 0.000 0.441 43 A N 1.205 123.882 122.820 -0.239 0.000 1.861 43 A HA -0.336 3.984 4.320 -0.000 0.000 0.248 43 A C 2.405 179.989 177.584 -0.001 0.000 2.075 43 A CA 3.134 55.029 52.037 -0.235 0.000 0.818 43 A CB -1.379 17.506 19.000 -0.191 0.000 0.844 43 A HN 0.157 nan 8.150 nan 0.000 0.498 44 V N -0.604 119.337 119.914 0.046 0.000 2.240 44 V HA -0.393 3.727 4.120 -0.000 0.000 0.257 44 V C 2.883 179.041 176.094 0.106 0.000 1.067 44 V CA 3.841 66.213 62.300 0.119 0.000 1.067 44 V CB -1.914 29.938 31.823 0.047 0.000 0.683 44 V HN 1.160 nan 8.190 nan 0.000 0.461 45 A N 0.116 122.941 122.820 0.008 0.000 1.827 45 A HA -0.457 3.863 4.320 -0.000 0.000 0.262 45 A C 2.433 179.984 177.584 -0.055 0.000 2.408 45 A CA 4.703 56.708 52.037 -0.053 0.000 0.827 45 A CB -1.699 17.246 19.000 -0.091 0.000 0.840 45 A HN 1.284 nan 8.150 nan 0.000 0.513 46 A N -0.880 121.962 122.820 0.037 0.000 1.916 46 A HA -0.257 4.063 4.320 -0.000 0.000 0.224 46 A C 2.071 179.630 177.584 -0.042 0.000 1.366 46 A CA 2.411 54.491 52.037 0.072 0.000 0.692 46 A CB -1.053 18.188 19.000 0.401 0.000 0.841 46 A HN 0.921 nan 8.150 nan 0.000 0.480 47 L N -0.877 120.330 121.223 -0.026 0.000 2.610 47 L HA -0.053 4.287 4.340 -0.000 0.000 0.232 47 L C 2.181 178.987 176.870 -0.107 0.000 1.149 47 L CA 0.853 55.616 54.840 -0.128 0.000 0.872 47 L CB -0.584 41.384 42.059 -0.153 0.000 0.992 47 L HN 0.490 nan 8.230 nan 0.000 0.447 48 E N 1.928 122.055 120.200 -0.121 0.000 2.086 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 48 E C -0.460 176.107 176.600 -0.056 0.000 1.027 48 E CA 2.168 58.494 56.400 -0.123 0.000 0.830 48 E CB -1.158 28.390 29.700 -0.255 0.000 0.751 48 E HN 0.288 nan 8.360 nan 0.000 0.456 49 P HA -0.213 nan 4.420 nan 0.000 0.217 49 P C 1.521 178.836 177.300 0.025 0.000 1.151 49 P CA 1.509 64.699 63.100 0.151 0.000 0.849 49 P CB -0.135 31.594 31.700 0.048 0.000 0.787 50 L N -0.422 120.750 121.223 -0.085 0.000 1.955 50 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 50 L C 3.045 179.858 176.870 -0.095 0.000 1.072 50 L CA 1.933 56.688 54.840 -0.142 0.000 0.755 50 L CB -1.019 40.956 42.059 -0.140 0.000 0.888 50 L HN -0.129 nan 8.230 nan 0.000 0.432 51 R N 0.120 120.594 120.500 -0.043 0.000 2.153 51 R HA -0.245 4.095 4.340 -0.000 0.000 0.252 51 R C 2.355 178.643 176.300 -0.019 0.000 1.158 51 R CA 1.484 57.573 56.100 -0.018 0.000 0.975 51 R CB -0.846 29.459 30.300 0.009 0.000 0.871 51 R HN 0.458 nan 8.270 nan 0.000 0.450 52 A N 0.824 123.650 122.820 0.010 0.000 1.873 52 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 52 A C 1.943 179.454 177.584 -0.122 0.000 1.193 52 A CA 2.046 54.069 52.037 -0.023 0.000 0.629 52 A CB -0.446 18.566 19.000 0.021 0.000 0.826 52 A HN 0.229 nan 8.150 nan 0.000 0.447 53 V N -3.536 116.251 119.914 -0.212 0.000 3.099 53 V HA 0.249 4.369 4.120 -0.000 0.000 0.356 53 V C -0.434 175.550 176.094 -0.183 0.000 1.364 53 V CA 0.123 62.239 62.300 -0.306 0.000 1.229 53 V CB -0.826 30.530 31.823 -0.779 0.000 1.227 53 V HN 0.521 nan 8.190 nan 0.000 0.493 54 D N 0.233 120.574 120.400 -0.098 0.000 2.746 54 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 54 D C 0.935 177.226 176.300 -0.016 0.000 1.129 54 D CA 1.143 55.121 54.000 -0.036 0.000 0.691 54 D CB -0.958 39.840 40.800 -0.004 0.000 1.077 54 D HN 0.771 nan 8.370 nan 0.000 0.432 55 A N -0.520 122.266 122.820 -0.057 0.000 3.364 55 A HA 0.600 4.920 4.320 -0.000 0.000 0.157 55 A C 1.750 179.353 177.584 0.032 0.000 1.964 55 A CA 0.773 52.802 52.037 -0.013 0.000 1.162 55 A CB -0.109 18.780 19.000 -0.184 0.000 1.836 55 A HN 0.335 nan 8.150 nan 0.000 0.802 56 L N -2.876 118.360 121.223 0.023 0.000 4.352 56 L HA -0.370 3.970 4.340 -0.000 0.000 0.053 56 L C 2.070 178.980 176.870 0.067 0.000 3.852 56 L CA 1.512 56.368 54.840 0.027 0.000 1.088 56 L CB -1.602 40.458 42.059 0.002 0.000 3.278 56 L HN 0.935 nan 8.230 nan 0.000 0.920 57 G N -0.576 108.252 108.800 0.046 0.000 2.545 57 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.222 57 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.222 57 G C 1.308 176.235 174.900 0.045 0.000 1.126 57 G CA 1.469 46.592 45.100 0.039 0.000 0.754 57 G HN 0.399 nan 8.290 nan 0.000 0.583 58 R N -0.581 119.968 120.500 0.082 0.000 2.062 58 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 58 R C 1.252 177.539 176.300 -0.022 0.000 1.136 58 R CA 0.701 56.833 56.100 0.054 0.000 0.948 58 R CB -0.638 29.763 30.300 0.168 0.000 0.845 58 R HN 0.409 nan 8.270 nan 0.000 0.430 59 F N -0.502 119.399 119.950 -0.080 0.000 2.561 59 F HA 0.356 4.883 4.527 -0.000 0.000 0.312 59 F C 0.606 176.387 175.800 -0.031 0.000 1.105 59 F CA -0.653 57.308 58.000 -0.065 0.000 1.092 59 F CB 0.334 39.282 39.000 -0.086 0.000 1.893 59 F HN -0.088 nan 8.300 nan 0.000 0.555 60 D N -1.438 119.115 120.400 0.256 0.000 2.997 60 D HA 0.475 5.115 4.640 -0.000 0.000 0.276 60 D C -2.073 174.321 176.300 0.157 0.000 1.141 60 D CA -0.257 53.820 54.000 0.129 0.000 0.727 60 D CB 1.555 42.408 40.800 0.088 0.000 1.306 60 D HN 0.729 nan 8.370 nan 0.000 0.439 61 A N 1.094 123.981 122.820 0.111 0.000 2.589 61 A HA 0.525 4.845 4.320 -0.000 0.000 0.296 61 A C -2.154 175.548 177.584 0.198 0.000 1.062 61 A CA -0.640 51.492 52.037 0.158 0.000 0.686 61 A CB 1.250 20.304 19.000 0.089 0.000 1.282 61 A HN 0.422 nan 8.150 nan 0.000 0.404 62 Y N 2.526 122.914 120.300 0.147 0.000 2.353 62 Y HA 0.725 5.275 4.550 -0.000 0.000 0.340 62 Y C -0.782 175.229 175.900 0.185 0.000 0.972 62 Y CA -1.092 57.102 58.100 0.156 0.000 1.157 62 Y CB 0.603 39.178 38.460 0.193 0.000 1.157 62 Y HN 0.523 nan 8.280 nan 0.000 0.495 63 I N 5.726 126.129 120.570 -0.277 0.000 2.465 63 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 63 I C -0.529 175.328 176.117 -0.434 0.000 1.014 63 I CA -0.707 60.412 61.300 -0.302 0.000 1.093 63 I CB 2.191 40.105 38.000 -0.143 0.000 1.267 63 I HN 0.506 nan 8.210 nan 0.000 0.431 64 T N 5.611 119.957 114.554 -0.347 0.000 2.893 64 T HA 0.313 4.663 4.350 -0.000 0.000 0.324 64 T C -0.657 173.957 174.700 -0.143 0.000 1.082 64 T CA -0.343 61.605 62.100 -0.254 0.000 0.983 64 T CB 1.136 69.907 68.868 -0.163 0.000 1.005 64 T HN 0.286 nan 8.240 nan 0.000 0.475 65 V N 5.274 125.117 119.914 -0.119 0.000 2.407 65 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 65 V C -0.715 175.386 176.094 0.012 0.000 1.018 65 V CA -0.679 61.609 62.300 -0.021 0.000 0.842 65 V CB 1.148 33.014 31.823 0.071 0.000 0.996 65 V HN 0.685 nan 8.190 nan 0.000 0.426 66 R N 4.929 125.447 120.500 0.031 0.000 2.564 66 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 66 R C -0.466 175.867 176.300 0.054 0.000 1.031 66 R CA 0.325 56.454 56.100 0.049 0.000 0.904 66 R CB 1.675 31.989 30.300 0.024 0.000 1.199 66 R HN 1.569 nan 8.270 nan 0.000 0.443 67 G N 1.319 110.159 108.800 0.067 0.000 3.225 67 G HA2 0.323 4.283 3.960 -0.000 0.000 0.686 67 G HA3 0.323 4.283 3.960 -0.000 0.000 0.686 67 G C 0.170 175.101 174.900 0.050 0.000 1.105 67 G CA -0.119 45.012 45.100 0.052 0.000 0.831 67 G HN 1.321 nan 8.290 nan 0.000 0.578 68 G N 0.482 109.306 108.800 0.040 0.000 2.846 68 G HA2 0.598 4.558 3.960 -0.000 0.000 0.225 68 G HA3 0.598 4.558 3.960 -0.000 0.000 0.225 68 G C 0.936 175.850 174.900 0.023 0.000 1.285 68 G CA 1.076 46.192 45.100 0.028 0.000 1.055 68 G HN 2.900 nan 8.290 nan 0.000 0.579 69 G N -0.978 107.830 108.800 0.014 0.000 2.733 69 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 69 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 69 G C 0.485 175.367 174.900 -0.030 0.000 1.422 69 G CA 0.665 45.759 45.100 -0.011 0.000 0.942 69 G HN 0.594 nan 8.290 nan 0.000 0.510 70 K N 0.665 121.024 120.400 -0.068 0.000 2.117 70 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 70 K C 2.552 179.001 176.600 -0.252 0.000 1.053 70 K CA 1.991 58.191 56.287 -0.145 0.000 0.935 70 K CB -0.567 31.790 32.500 -0.238 0.000 0.719 70 K HN 0.448 nan 8.250 nan 0.000 0.460 71 S N -0.062 115.513 115.700 -0.208 0.000 2.356 71 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 71 S C 2.140 176.657 174.600 -0.138 0.000 1.032 71 S CA 1.627 59.703 58.200 -0.205 0.000 1.005 71 S CB -0.510 62.602 63.200 -0.147 0.000 0.867 71 S HN 0.502 nan 8.310 nan 0.000 0.449 72 G N 0.838 109.591 108.800 -0.078 0.000 2.440 72 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 72 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 72 G C 1.447 176.338 174.900 -0.014 0.000 1.154 72 G CA 0.849 45.925 45.100 -0.040 0.000 0.767 72 G HN 0.641 nan 8.290 nan 0.000 0.552 73 Q N -0.027 119.786 119.800 0.022 0.000 2.096 73 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 73 Q C 2.631 178.704 176.000 0.123 0.000 0.982 73 Q CA 1.185 57.060 55.803 0.121 0.000 0.850 73 Q CB -0.310 28.591 28.738 0.272 0.000 0.901 73 Q HN 0.529 nan 8.270 nan 0.000 0.422 74 I N 1.360 121.916 120.570 -0.023 0.000 2.264 74 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 74 I C 1.759 177.862 176.117 -0.023 0.000 1.111 74 I CA 1.146 62.401 61.300 -0.074 0.000 1.382 74 I CB -0.373 37.420 38.000 -0.345 0.000 1.060 74 I HN 0.204 nan 8.210 nan 0.000 0.418 75 D N 1.017 121.384 120.400 -0.054 0.000 2.097 75 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 75 D C 2.278 178.555 176.300 -0.038 0.000 0.984 75 D CA 1.529 55.494 54.000 -0.059 0.000 0.826 75 D CB -0.115 40.650 40.800 -0.057 0.000 0.973 75 D HN 0.337 nan 8.370 nan 0.000 0.460 76 A N 1.664 124.477 122.820 -0.013 0.000 1.851 76 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 76 A C 2.411 179.979 177.584 -0.028 0.000 1.195 76 A CA 1.100 53.127 52.037 -0.016 0.000 0.622 76 A CB -0.983 18.019 19.000 0.002 0.000 0.831 76 A HN 0.165 nan 8.150 nan 0.000 0.444 77 I N -0.575 120.006 120.570 0.020 0.000 2.185 77 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 77 I C 2.661 178.757 176.117 -0.035 0.000 1.088 77 I CA 1.872 63.185 61.300 0.021 0.000 1.347 77 I CB -0.331 37.774 38.000 0.175 0.000 1.041 77 I HN 0.310 nan 8.210 nan 0.000 0.415 78 K N 0.817 121.193 120.400 -0.040 0.000 2.063 78 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 78 K C 2.102 178.630 176.600 -0.120 0.000 1.048 78 K CA 1.462 57.679 56.287 -0.115 0.000 0.928 78 K CB -0.530 31.873 32.500 -0.161 0.000 0.713 78 K HN 0.230 nan 8.250 nan 0.000 0.442 79 L N 0.627 121.799 121.223 -0.085 0.000 1.994 79 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 79 L C 2.222 179.043 176.870 -0.081 0.000 1.071 79 L CA 2.303 57.107 54.840 -0.061 0.000 0.745 79 L CB -1.685 40.346 42.059 -0.046 0.000 0.892 79 L HN 0.286 nan 8.230 nan 0.000 0.431 80 G N 0.686 109.412 108.800 -0.124 0.000 2.586 80 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 80 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 80 G C 1.686 176.490 174.900 -0.160 0.000 1.216 80 G CA 1.381 46.362 45.100 -0.197 0.000 0.786 80 G HN 0.483 nan 8.290 nan 0.000 0.583 81 I N 1.610 122.096 120.570 -0.141 0.000 2.236 81 I HA -0.314 3.856 4.170 -0.000 0.000 0.249 81 I C 3.283 179.339 176.117 -0.101 0.000 1.102 81 I CA 1.207 62.425 61.300 -0.136 0.000 1.365 81 I CB -0.388 37.523 38.000 -0.148 0.000 1.051 81 I HN 0.299 nan 8.210 nan 0.000 0.420 82 A N 0.868 123.654 122.820 -0.057 0.000 1.845 82 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 82 A C 2.431 180.029 177.584 0.022 0.000 1.195 82 A CA 1.582 53.631 52.037 0.021 0.000 0.616 82 A CB -0.624 18.424 19.000 0.080 0.000 0.832 82 A HN 0.280 nan 8.150 nan 0.000 0.443 83 R N -0.708 119.791 120.500 -0.003 0.000 2.082 83 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 83 R C 2.544 178.866 176.300 0.037 0.000 1.136 83 R CA 1.421 57.529 56.100 0.013 0.000 0.935 83 R CB -0.638 29.647 30.300 -0.025 0.000 0.842 83 R HN 0.511 nan 8.270 nan 0.000 0.430 84 A N 1.028 123.845 122.820 -0.005 0.000 1.958 84 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 84 A C 2.088 179.725 177.584 0.089 0.000 1.178 84 A CA 1.414 53.497 52.037 0.077 0.000 0.642 84 A CB -0.555 18.464 19.000 0.032 0.000 0.816 84 A HN 0.181 nan 8.150 nan 0.000 0.453 85 L N -0.628 120.598 121.223 0.006 0.000 2.042 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 85 L C 2.521 179.528 176.870 0.228 0.000 1.076 85 L CA 1.552 56.413 54.840 0.035 0.000 0.749 85 L CB -0.471 41.582 42.059 -0.010 0.000 0.893 85 L HN 0.217 nan 8.230 nan 0.000 0.432 86 V N -1.004 119.014 119.914 0.174 0.000 2.626 86 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 86 V C 2.500 178.644 176.094 0.084 0.000 1.067 86 V CA 0.979 63.358 62.300 0.131 0.000 1.081 86 V CB -0.487 31.400 31.823 0.106 0.000 0.686 86 V HN 0.485 nan 8.190 nan 0.000 0.468 87 Q N -0.627 119.265 119.800 0.153 0.000 1.975 87 Q HA -0.247 4.093 4.340 -0.000 0.000 0.205 87 Q C 2.096 178.229 176.000 0.222 0.000 0.990 87 Q CA 2.383 58.336 55.803 0.250 0.000 0.845 87 Q CB -0.670 28.331 28.738 0.438 0.000 0.913 87 Q HN 0.717 nan 8.270 nan 0.000 0.420 88 Y N 1.724 121.939 120.300 -0.142 0.000 1.978 88 Y HA -0.216 4.334 4.550 -0.000 0.000 0.247 88 Y C 1.018 176.756 175.900 -0.270 0.000 1.102 88 Y CA 1.838 59.594 58.100 -0.572 0.000 1.069 88 Y CB -0.314 37.713 38.460 -0.721 0.000 0.954 88 Y HN 0.113 nan 8.280 nan 0.000 0.488 89 N N 0.902 119.267 118.700 -0.557 0.000 2.424 89 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 89 N C -2.072 173.141 175.510 -0.494 0.000 0.985 89 N CA -2.122 50.461 53.050 -0.778 0.000 0.921 89 N CB 1.760 39.461 38.487 -1.310 0.000 1.149 89 N HN 0.146 nan 8.380 nan 0.000 0.492 90 P HA -0.038 nan 4.420 nan 0.000 0.216 90 P C 0.108 177.362 177.300 -0.077 0.000 1.153 90 P CA 1.081 64.112 63.100 -0.115 0.000 0.844 90 P CB 0.415 32.069 31.700 -0.077 0.000 0.787 91 D N -1.076 119.258 120.400 -0.109 0.000 2.417 91 D HA -0.159 4.481 4.640 -0.000 0.000 0.225 91 D C 1.654 178.031 176.300 0.127 0.000 0.983 91 D CA 0.732 54.725 54.000 -0.011 0.000 0.949 91 D CB -0.920 39.868 40.800 -0.020 0.000 0.879 91 D HN 0.411 nan 8.370 nan 0.000 0.520 92 Y N 0.126 120.427 120.300 0.001 0.000 2.439 92 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 92 Y C 2.245 178.132 175.900 -0.023 0.000 1.130 92 Y CA -0.029 58.069 58.100 -0.004 0.000 1.254 92 Y CB 0.145 38.609 38.460 0.007 0.000 1.000 92 Y HN -0.045 nan 8.280 nan 0.000 0.554 93 R N 0.402 120.986 120.500 0.139 0.000 2.083 93 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 93 R C 2.526 178.843 176.300 0.027 0.000 1.137 93 R CA 1.291 57.427 56.100 0.061 0.000 0.951 93 R CB -0.565 29.759 30.300 0.040 0.000 0.851 93 R HN 0.226 nan 8.270 nan 0.000 0.434 94 A N 0.960 123.802 122.820 0.037 0.000 2.131 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 94 A C 1.700 179.278 177.584 -0.010 0.000 1.158 94 A CA 1.360 53.404 52.037 0.013 0.000 0.665 94 A CB -0.124 18.891 19.000 0.025 0.000 0.795 94 A HN 0.091 nan 8.150 nan 0.000 0.460 95 K N -1.198 119.199 120.400 -0.005 0.000 2.230 95 K HA 0.221 4.541 4.320 -0.000 0.000 0.219 95 K C 1.741 178.242 176.600 -0.166 0.000 1.033 95 K CA 0.473 56.717 56.287 -0.073 0.000 0.937 95 K CB -0.938 31.517 32.500 -0.075 0.000 1.018 95 K HN 0.314 nan 8.250 nan 0.000 0.463 96 L N 2.452 123.575 121.223 -0.166 0.000 2.042 96 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 96 L C 2.214 178.903 176.870 -0.302 0.000 1.076 96 L CA 1.736 56.410 54.840 -0.277 0.000 0.749 96 L CB -0.605 41.403 42.059 -0.084 0.000 0.893 96 L HN 0.190 nan 8.230 nan 0.000 0.432 97 K N -0.663 119.655 120.400 -0.135 0.000 2.057 97 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 97 K C -0.323 176.201 176.600 -0.128 0.000 1.049 97 K CA 1.384 57.615 56.287 -0.093 0.000 0.931 97 K CB -1.255 31.225 32.500 -0.034 0.000 0.714 97 K HN 0.285 nan 8.250 nan 0.000 0.440 98 P HA -0.133 nan 4.420 nan 0.000 0.229 98 P C 0.363 177.565 177.300 -0.163 0.000 1.150 98 P CA 1.017 64.044 63.100 -0.123 0.000 0.765 98 P CB 0.204 31.839 31.700 -0.108 0.000 0.783 99 L N -3.402 117.649 121.223 -0.286 0.000 2.858 99 L HA 0.370 4.710 4.340 -0.000 0.000 0.251 99 L C 1.218 177.981 176.870 -0.179 0.000 1.149 99 L CA 0.692 55.334 54.840 -0.329 0.000 0.955 99 L CB -1.112 40.519 42.059 -0.714 0.000 1.289 99 L HN 0.087 nan 8.230 nan 0.000 0.542 100 G N 0.310 109.041 108.800 -0.115 0.000 2.298 100 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.287 100 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.287 100 G C 0.781 175.835 174.900 0.256 0.000 1.075 100 G CA 0.347 45.477 45.100 0.050 0.000 0.960 100 G HN 0.411 nan 8.290 nan 0.000 0.502 101 F N -1.055 118.881 119.950 -0.023 0.000 2.569 101 F HA 0.251 4.778 4.527 -0.000 0.000 0.295 101 F C 1.873 177.657 175.800 -0.025 0.000 1.115 101 F CA 0.017 58.000 58.000 -0.029 0.000 1.450 101 F CB 0.292 39.267 39.000 -0.042 0.000 1.107 101 F HN 0.163 nan 8.300 nan 0.000 0.563 102 L N 1.341 122.664 121.223 0.168 0.000 2.865 102 L HA 0.216 4.556 4.340 -0.000 0.000 0.233 102 L C -0.752 176.155 176.870 0.062 0.000 1.320 102 L CA 0.165 55.057 54.840 0.088 0.000 1.225 102 L CB -0.301 41.796 42.059 0.062 0.000 1.542 102 L HN -0.086 nan 8.230 nan 0.000 0.432 103 T N -0.261 114.332 114.554 0.065 0.000 3.176 103 T HA 0.184 4.534 4.350 -0.000 0.000 0.337 103 T C -0.043 174.676 174.700 0.032 0.000 0.957 103 T CA -0.623 61.503 62.100 0.044 0.000 1.092 103 T CB 1.244 70.141 68.868 0.047 0.000 1.018 103 T HN 0.102 nan 8.240 nan 0.000 0.473 104 R N 3.093 123.605 120.500 0.021 0.000 2.513 104 R HA -0.037 4.303 4.340 -0.000 0.000 0.333 104 R C -0.040 176.267 176.300 0.011 0.000 0.925 104 R CA -0.007 56.100 56.100 0.012 0.000 1.072 104 R CB -0.060 30.247 30.300 0.011 0.000 0.914 104 R HN 0.620 nan 8.270 nan 0.000 0.408 105 D N 3.615 124.019 120.400 0.007 0.000 2.349 105 D HA -0.009 4.631 4.640 -0.000 0.000 0.266 105 D C 0.785 177.087 176.300 0.003 0.000 1.293 105 D CA 0.259 54.261 54.000 0.005 0.000 0.926 105 D CB 0.856 41.655 40.800 -0.002 0.000 1.090 105 D HN 0.567 nan 8.370 nan 0.000 0.502 106 A N 5.536 128.359 122.820 0.005 0.000 2.076 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 106 A C 1.221 178.806 177.584 0.002 0.000 1.160 106 A CA 0.656 52.695 52.037 0.005 0.000 0.653 106 A CB -0.106 18.898 19.000 0.006 0.000 0.801 106 A HN 0.603 nan 8.150 nan 0.000 0.455 107 R N -0.194 120.306 120.500 0.000 0.000 2.502 107 R HA 0.292 4.632 4.340 -0.000 0.000 0.292 107 R C -0.977 175.321 176.300 -0.002 0.000 0.998 107 R CA 0.205 56.304 56.100 -0.002 0.000 1.056 107 R CB 0.210 30.507 30.300 -0.005 0.000 0.939 107 R HN 0.175 nan 8.270 nan 0.000 0.411 108 V N 2.710 122.624 119.914 -0.001 0.000 3.147 108 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 108 V C 0.159 176.254 176.094 0.001 0.000 1.209 108 V CA -1.145 61.155 62.300 -0.000 0.000 1.023 108 V CB 2.154 33.979 31.823 0.003 0.000 1.059 108 V HN 0.444 nan 8.190 nan 0.000 0.435 109 V N 1.487 121.402 119.914 0.001 0.000 3.061 109 V HA 0.019 4.139 4.120 -0.000 0.000 0.306 109 V C 0.433 176.530 176.094 0.005 0.000 1.118 109 V CA 0.488 62.789 62.300 0.002 0.000 1.231 109 V CB 0.577 32.402 31.823 0.004 0.000 0.956 109 V HN 0.984 nan 8.190 nan 0.000 0.499 110 E N 3.329 123.533 120.200 0.006 0.000 2.204 110 E HA 0.319 4.669 4.350 -0.000 0.000 0.276 110 E C 0.120 176.728 176.600 0.013 0.000 0.974 110 E CA -0.977 55.428 56.400 0.008 0.000 0.815 110 E CB 0.908 30.611 29.700 0.005 0.000 1.119 110 E HN 0.562 nan 8.360 nan 0.000 0.393 111 R N 3.323 123.832 120.500 0.016 0.000 2.640 111 R HA -0.038 4.302 4.340 -0.000 0.000 0.270 111 R C -0.428 175.887 176.300 0.026 0.000 1.024 111 R CA 0.233 56.346 56.100 0.023 0.000 1.085 111 R CB 0.573 30.890 30.300 0.027 0.000 0.963 111 R HN 0.422 nan 8.270 nan 0.000 0.426 112 K N 4.690 125.111 120.400 0.034 0.000 2.150 112 K HA 0.054 4.374 4.320 -0.000 0.000 0.261 112 K C -0.642 175.992 176.600 0.055 0.000 1.127 112 K CA -0.334 55.976 56.287 0.039 0.000 0.989 112 K CB 0.098 32.624 32.500 0.044 0.000 1.475 112 K HN 0.310 nan 8.250 nan 0.000 0.391 113 K N 2.179 122.597 120.400 0.030 0.000 2.285 113 K HA -0.035 4.285 4.320 -0.000 0.000 0.255 113 K C 0.191 176.817 176.600 0.043 0.000 1.000 113 K CA 0.298 56.594 56.287 0.015 0.000 0.887 113 K CB -0.086 32.357 32.500 -0.094 0.000 0.997 113 K HN 0.444 nan 8.250 nan 0.000 0.510 114 Y N -2.919 117.371 120.300 -0.016 0.000 2.568 114 Y HA 0.550 5.100 4.550 -0.000 0.000 0.327 114 Y C 1.272 177.148 175.900 -0.040 0.000 1.163 114 Y CA -0.895 57.188 58.100 -0.027 0.000 1.219 114 Y CB 0.955 39.403 38.460 -0.021 0.000 1.308 114 Y HN 0.628 nan 8.280 nan 0.000 0.503 115 G N 0.529 109.359 108.800 0.050 0.000 2.184 115 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 115 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 115 G C -0.204 174.614 174.900 -0.137 0.000 0.975 115 G CA 0.406 45.473 45.100 -0.055 0.000 0.642 115 G HN 0.645 nan 8.290 nan 0.000 0.536 116 K N -1.721 118.592 120.400 -0.144 0.000 2.466 116 K HA 0.545 4.865 4.320 -0.000 0.000 0.260 116 K C 0.391 176.891 176.600 -0.167 0.000 1.011 116 K CA -0.996 55.195 56.287 -0.161 0.000 0.871 116 K CB 1.114 33.563 32.500 -0.086 0.000 1.404 116 K HN 0.062 nan 8.250 nan 0.000 0.450 117 H N 0.851 119.925 119.070 0.007 0.000 2.465 117 H HA 0.123 4.679 4.556 -0.000 0.000 0.289 117 H C -0.052 175.281 175.328 0.009 0.000 1.022 117 H CA 0.989 57.044 56.048 0.010 0.000 1.340 117 H CB 0.647 30.412 29.762 0.004 0.000 1.437 117 H HN 0.302 nan 8.280 nan 0.000 0.539 118 K N -0.491 119.981 120.400 0.120 0.000 3.439 118 K HA 0.392 4.712 4.320 -0.000 0.000 0.170 118 K C 0.152 176.773 176.600 0.035 0.000 1.035 118 K CA 0.438 56.766 56.287 0.068 0.000 0.794 118 K CB 1.668 34.203 32.500 0.060 0.000 0.795 118 K HN 0.141 nan 8.250 nan 0.000 0.519 119 A N 0.598 123.430 122.820 0.020 0.000 4.159 119 A HA -0.316 4.004 4.320 -0.000 0.000 0.263 119 A C 1.368 178.948 177.584 -0.007 0.000 0.889 119 A CA 2.061 54.099 52.037 0.002 0.000 1.227 119 A CB -0.837 18.168 19.000 0.009 0.000 1.051 119 A HN 0.508 nan 8.150 nan 0.000 0.820 120 R N -2.978 117.526 120.500 0.006 0.000 4.515 120 R HA 0.148 4.488 4.340 -0.000 0.000 0.095 120 R C 0.656 176.970 176.300 0.023 0.000 0.665 120 R CA -0.122 55.980 56.100 0.005 0.000 1.345 120 R CB -0.260 30.043 30.300 0.005 0.000 1.556 120 R HN 0.340 nan 8.270 nan 0.000 0.411 121 R N 3.415 123.941 120.500 0.043 0.000 3.236 121 R HA 0.016 4.356 4.340 -0.000 0.000 0.350 121 R C -0.879 175.500 176.300 0.132 0.000 0.770 121 R CA 0.355 56.500 56.100 0.074 0.000 1.049 121 R CB -0.717 29.628 30.300 0.073 0.000 0.909 121 R HN 0.276 nan 8.270 nan 0.000 0.381 122 A N 7.423 130.300 122.820 0.095 0.000 2.316 122 A HA 0.496 4.816 4.320 -0.000 0.000 0.284 122 A C -1.969 175.722 177.584 0.177 0.000 1.115 122 A CA -1.435 50.650 52.037 0.080 0.000 0.812 122 A CB 0.405 19.430 19.000 0.042 0.000 1.064 122 A HN 0.572 nan 8.150 nan 0.000 0.489 123 P HA 0.070 nan 4.420 nan 0.000 0.269 123 P C -0.577 176.809 177.300 0.143 0.000 1.209 123 P CA 0.082 63.328 63.100 0.244 0.000 0.776 123 P CB 0.530 32.273 31.700 0.072 0.000 0.876 124 Q N 2.406 122.255 119.800 0.082 0.000 2.237 124 Q HA 0.449 4.789 4.340 -0.000 0.000 0.219 124 Q C -0.903 175.100 176.000 0.006 0.000 0.999 124 Q CA -0.551 55.196 55.803 -0.094 0.000 0.959 124 Q CB 0.532 29.176 28.738 -0.158 0.000 1.173 124 Q HN 0.538 nan 8.270 nan 0.000 0.527 125 Y N -2.486 117.828 120.300 0.024 0.000 2.609 125 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 125 Y C 0.152 176.059 175.900 0.012 0.000 1.058 125 Y CA -0.720 57.391 58.100 0.018 0.000 1.055 125 Y CB 0.909 39.376 38.460 0.013 0.000 1.292 125 Y HN 0.880 nan 8.280 nan 0.000 0.476 126 S N 0.873 116.717 115.700 0.240 0.000 2.074 126 S HA 0.170 4.640 4.470 -0.000 0.000 0.169 126 S C 0.045 174.752 174.600 0.178 0.000 1.394 126 S CA -0.102 58.184 58.200 0.144 0.000 1.971 126 S CB -0.373 62.883 63.200 0.094 0.000 0.449 126 S HN 0.526 nan 8.310 nan 0.000 0.364 127 K N 1.813 122.280 120.400 0.110 0.000 2.307 127 K HA 0.340 4.660 4.320 -0.000 0.000 0.240 127 K C 0.358 176.998 176.600 0.067 0.000 1.214 127 K CA -0.068 56.271 56.287 0.088 0.000 1.149 127 K CB -0.294 32.235 32.500 0.049 0.000 1.668 127 K HN 0.381 nan 8.250 nan 0.000 0.314 128 R N 0.000 120.557 120.500 0.094 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 128 R CB 0.000 30.043 30.300 -0.428 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535