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 2v48_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 0.000 176.628 176.600 0.046 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 Q N 0.230 120.015 119.800 -0.024 0.000 2.364 3 Q HA 0.286 4.626 4.340 -0.000 0.000 0.251 3 Q C -2.094 173.789 176.000 -0.196 0.000 0.927 3 Q CA -0.504 55.315 55.803 0.025 0.000 0.924 3 Q CB 1.691 30.430 28.738 0.002 0.000 1.419 3 Q HN 0.103 nan 8.270 nan 0.000 0.427 4 Y N 1.572 121.605 120.300 -0.446 0.000 2.593 4 Y HA 0.326 4.876 4.550 -0.000 0.000 0.331 4 Y C -0.900 174.949 175.900 -0.085 0.000 0.986 4 Y CA -1.056 56.648 58.100 -0.659 0.000 1.262 4 Y CB 0.316 38.291 38.460 -0.808 0.000 1.098 4 Y HN 0.522 nan 8.280 nan 0.000 0.506 5 Y N 2.303 122.696 120.300 0.154 0.000 2.417 5 Y HA 0.713 5.263 4.550 -0.000 0.000 0.336 5 Y C 0.192 176.168 175.900 0.126 0.000 0.961 5 Y CA -1.055 57.152 58.100 0.179 0.000 1.215 5 Y CB 1.015 39.621 38.460 0.244 0.000 1.120 5 Y HN 0.684 nan 8.280 nan 0.000 0.499 6 G N 4.262 112.763 108.800 -0.499 0.000 2.422 6 G HA2 0.383 4.343 3.960 -0.000 0.000 0.317 6 G HA3 0.383 4.343 3.960 -0.000 0.000 0.317 6 G C -0.813 173.684 174.900 -0.672 0.000 1.210 6 G CA -0.699 44.178 45.100 -0.373 0.000 0.930 6 G HN 0.565 nan 8.290 nan 0.000 0.468 7 T N 1.372 115.678 114.554 -0.414 0.000 2.901 7 T HA 0.482 4.832 4.350 -0.000 0.000 0.301 7 T C 0.860 175.470 174.700 -0.150 0.000 1.012 7 T CA 0.145 62.102 62.100 -0.239 0.000 1.135 7 T CB 1.564 70.508 68.868 0.127 0.000 0.936 7 T HN 0.631 nan 8.240 nan 0.000 0.539 8 G N 1.809 110.530 108.800 -0.131 0.000 2.371 8 G HA2 0.628 4.588 3.960 -0.000 0.000 0.326 8 G HA3 0.628 4.588 3.960 -0.000 0.000 0.326 8 G C -0.667 174.217 174.900 -0.028 0.000 1.127 8 G CA -0.739 44.311 45.100 -0.083 0.000 0.885 8 G HN 0.735 nan 8.290 nan 0.000 0.477 9 R N 1.284 121.776 120.500 -0.014 0.000 2.868 9 R HA 0.442 4.782 4.340 -0.000 0.000 0.262 9 R C -1.646 174.658 176.300 0.006 0.000 1.163 9 R CA -0.761 55.341 56.100 0.004 0.000 1.105 9 R CB 1.289 31.598 30.300 0.014 0.000 1.270 9 R HN 0.710 nan 8.270 nan 0.000 0.437 10 R N 4.314 124.819 120.500 0.008 0.000 3.321 10 R HA 0.076 4.416 4.340 -0.000 0.000 0.285 10 R C -1.812 174.492 176.300 0.006 0.000 1.149 10 R CA -0.285 55.819 56.100 0.008 0.000 1.191 10 R CB 0.721 31.025 30.300 0.007 0.000 1.276 10 R HN 0.824 nan 8.270 nan 0.000 0.429 11 K N 4.336 124.740 120.400 0.007 0.000 4.766 11 K HA -0.134 4.186 4.320 -0.000 0.000 0.384 11 K C -0.271 176.333 176.600 0.006 0.000 1.097 11 K CA 1.218 57.508 56.287 0.005 0.000 1.147 11 K CB -0.421 32.080 32.500 0.001 0.000 1.603 11 K HN 0.890 nan 8.250 nan 0.000 0.421 12 E N -2.878 117.327 120.200 0.008 0.000 3.208 12 E HA -0.282 4.068 4.350 -0.000 0.000 0.277 12 E C -0.261 176.347 176.600 0.014 0.000 0.989 12 E CA 1.856 58.263 56.400 0.010 0.000 0.850 12 E CB -1.360 28.345 29.700 0.009 0.000 1.429 12 E HN 0.685 nan 8.360 nan 0.000 0.463 13 A N 0.746 123.574 122.820 0.014 0.000 2.293 13 A HA 0.553 4.873 4.320 -0.000 0.000 0.312 13 A C -0.077 177.519 177.584 0.019 0.000 1.309 13 A CA -0.457 51.592 52.037 0.020 0.000 0.839 13 A CB 1.151 20.162 19.000 0.018 0.000 1.155 13 A HN -0.025 nan 8.150 nan 0.000 0.501 14 V N 1.717 121.643 119.914 0.021 0.000 2.513 14 V HA 0.804 4.924 4.120 -0.000 0.000 0.299 14 V C 0.459 176.558 176.094 0.008 0.000 1.035 14 V CA -0.222 62.087 62.300 0.016 0.000 0.889 14 V CB 1.596 33.433 31.823 0.022 0.000 0.988 14 V HN 1.126 nan 8.190 nan 0.000 0.440 15 A N 4.983 127.797 122.820 -0.011 0.000 2.380 15 A HA 0.906 5.226 4.320 -0.000 0.000 0.315 15 A C -0.487 177.055 177.584 -0.070 0.000 1.101 15 A CA -0.892 51.116 52.037 -0.048 0.000 0.771 15 A CB 1.478 20.442 19.000 -0.060 0.000 1.287 15 A HN 0.809 nan 8.150 nan 0.000 0.436 16 R N 0.605 121.031 120.500 -0.124 0.000 2.437 16 R HA 0.559 4.899 4.340 -0.000 0.000 0.310 16 R C -1.603 174.496 176.300 -0.335 0.000 0.955 16 R CA -0.622 55.443 56.100 -0.059 0.000 0.851 16 R CB 2.046 32.292 30.300 -0.091 0.000 1.161 16 R HN 0.372 nan 8.270 nan 0.000 0.446 17 V N 5.161 124.765 119.914 -0.517 0.000 2.304 17 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 17 V C -0.407 175.709 176.094 0.037 0.000 1.018 17 V CA -0.503 61.570 62.300 -0.378 0.000 0.814 17 V CB 0.522 32.099 31.823 -0.411 0.000 1.021 17 V HN 0.644 nan 8.190 nan 0.000 0.440 18 F N 5.176 125.154 119.950 0.047 0.000 2.408 18 F HA 0.644 5.171 4.527 -0.000 0.000 0.344 18 F C 0.112 175.966 175.800 0.091 0.000 1.112 18 F CA -0.823 57.284 58.000 0.178 0.000 1.096 18 F CB 1.492 40.685 39.000 0.322 0.000 1.129 18 F HN 0.224 nan 8.300 nan 0.000 0.486 19 L N 3.294 124.680 121.223 0.272 0.000 2.371 19 L HA 0.694 5.034 4.340 -0.000 0.000 0.262 19 L C -1.006 175.953 176.870 0.148 0.000 1.006 19 L CA -0.950 53.921 54.840 0.051 0.000 0.818 19 L CB 2.808 44.665 42.059 -0.337 0.000 1.354 19 L HN 0.637 nan 8.230 nan 0.000 0.415 20 R N 1.922 122.438 120.500 0.028 0.000 2.725 20 R HA 0.267 4.607 4.340 -0.000 0.000 0.276 20 R C -2.816 173.504 176.300 0.033 0.000 1.189 20 R CA -1.398 54.787 56.100 0.141 0.000 1.083 20 R CB 1.823 32.194 30.300 0.117 0.000 1.262 20 R HN 0.222 nan 8.270 nan 0.000 0.415 21 P HA 0.136 nan 4.420 nan 0.000 0.265 21 P C 0.062 177.278 177.300 -0.140 0.000 1.187 21 P CA 0.445 63.398 63.100 -0.244 0.000 0.766 21 P CB 0.872 32.388 31.700 -0.307 0.000 0.820 22 G N 1.821 110.521 108.800 -0.167 0.000 2.566 22 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.138 22 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.138 22 G C 0.324 175.176 174.900 -0.080 0.000 1.133 22 G CA -0.465 44.577 45.100 -0.095 0.000 1.037 22 G HN 0.411 nan 8.290 nan 0.000 0.491 23 N N 0.948 119.620 118.700 -0.045 0.000 2.520 23 N HA 0.181 4.921 4.740 -0.000 0.000 0.185 23 N C 1.661 177.158 175.510 -0.020 0.000 1.068 23 N CA 1.014 54.047 53.050 -0.029 0.000 0.911 23 N CB 0.138 38.616 38.487 -0.014 0.000 0.961 23 N HN 1.500 nan 8.380 nan 0.000 0.446 24 G N 2.026 110.814 108.800 -0.021 0.000 2.168 24 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 24 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 24 G C 0.005 174.908 174.900 0.004 0.000 0.977 24 G CA 0.381 45.477 45.100 -0.006 0.000 0.659 24 G HN 0.553 nan 8.290 nan 0.000 0.533 25 K N 0.449 120.857 120.400 0.013 0.000 2.307 25 K HA 0.462 4.782 4.320 -0.000 0.000 0.285 25 K C 0.126 176.748 176.600 0.038 0.000 1.073 25 K CA -0.604 55.702 56.287 0.031 0.000 0.996 25 K CB 1.208 33.726 32.500 0.029 0.000 0.994 25 K HN 0.061 nan 8.250 nan 0.000 0.452 26 V N 4.089 124.019 119.914 0.028 0.000 2.470 26 V HA 0.084 4.204 4.120 -0.000 0.000 0.276 26 V C 0.236 176.361 176.094 0.052 0.000 1.040 26 V CA 0.012 62.308 62.300 -0.007 0.000 1.008 26 V CB 0.984 32.709 31.823 -0.164 0.000 0.990 26 V HN 0.882 nan 8.190 nan 0.000 0.477 27 T N 4.134 118.728 114.554 0.066 0.000 2.906 27 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 27 T C -0.815 173.878 174.700 -0.011 0.000 1.075 27 T CA -0.298 61.846 62.100 0.074 0.000 1.005 27 T CB 2.049 71.009 68.868 0.153 0.000 1.136 27 T HN 0.411 nan 8.240 nan 0.000 0.498 28 V N 1.495 121.348 119.914 -0.101 0.000 3.279 28 V HA 0.349 4.469 4.120 -0.000 0.000 0.296 28 V C -0.426 175.509 176.094 -0.265 0.000 1.470 28 V CA -1.326 60.808 62.300 -0.276 0.000 1.065 28 V CB 1.913 33.540 31.823 -0.327 0.000 1.124 28 V HN 0.927 nan 8.190 nan 0.000 0.461 29 N N 1.912 120.429 118.700 -0.305 0.000 2.691 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.257 29 N C 0.939 176.333 175.510 -0.193 0.000 0.966 29 N CA 1.994 54.880 53.050 -0.274 0.000 0.810 29 N CB -0.801 37.419 38.487 -0.445 0.000 0.932 29 N HN 1.730 nan 8.380 nan 0.000 0.546 30 G N -2.187 106.568 108.800 -0.076 0.000 2.137 30 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.237 30 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.237 30 G C -0.007 174.868 174.900 -0.042 0.000 1.002 30 G CA 0.664 45.746 45.100 -0.031 0.000 0.702 30 G HN 0.589 nan 8.290 nan 0.000 0.515 31 Q N -1.377 118.387 119.800 -0.061 0.000 2.833 31 Q HA 0.570 4.910 4.340 -0.000 0.000 0.340 31 Q C -1.251 174.739 176.000 -0.017 0.000 0.800 31 Q CA -0.812 54.968 55.803 -0.038 0.000 0.821 31 Q CB 0.847 29.553 28.738 -0.052 0.000 1.340 31 Q HN 0.139 nan 8.270 nan 0.000 0.515 32 D N -0.527 119.876 120.400 0.005 0.000 2.272 32 D HA 0.195 4.834 4.640 -0.000 0.000 0.247 32 D C 0.108 176.436 176.300 0.047 0.000 0.990 32 D CA -0.285 53.737 54.000 0.038 0.000 0.931 32 D CB 1.178 42.006 40.800 0.046 0.000 1.195 32 D HN 0.368 nan 8.370 nan 0.000 0.477 33 F N 3.132 123.019 119.950 -0.105 0.000 2.015 33 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 33 F C 1.233 176.981 175.800 -0.087 0.000 1.141 33 F CA 1.644 59.542 58.000 -0.170 0.000 1.192 33 F CB -0.779 38.156 39.000 -0.108 0.000 0.957 33 F HN 0.340 nan 8.300 nan 0.000 0.491 34 N N 0.579 119.117 118.700 -0.269 0.000 2.581 34 N HA 0.025 4.765 4.740 -0.000 0.000 0.230 34 N C 0.882 176.315 175.510 -0.129 0.000 1.310 34 N CA 0.711 53.570 53.050 -0.319 0.000 0.886 34 N CB -0.154 38.239 38.487 -0.157 0.000 1.205 34 N HN 0.664 nan 8.380 nan 0.000 0.488 35 E N -1.806 118.345 120.200 -0.082 0.000 2.608 35 E HA 0.012 4.362 4.350 -0.000 0.000 0.204 35 E C 0.579 177.229 176.600 0.083 0.000 0.884 35 E CA -0.071 56.331 56.400 0.003 0.000 1.533 35 E CB -0.086 29.626 29.700 0.019 0.000 1.559 35 E HN 0.280 nan 8.360 nan 0.000 0.864 36 Y N -0.088 120.149 120.300 -0.105 0.000 2.389 36 Y HA 0.277 4.827 4.550 -0.000 0.000 0.292 36 Y C 0.488 176.508 175.900 0.200 0.000 1.117 36 Y CA 0.648 58.726 58.100 -0.036 0.000 1.195 36 Y CB 0.467 38.810 38.460 -0.196 0.000 1.076 36 Y HN -0.014 nan 8.280 nan 0.000 0.548 37 F N 1.749 121.628 119.950 -0.118 0.000 2.916 37 F HA 0.196 4.723 4.527 -0.000 0.000 0.294 37 F C 0.544 176.194 175.800 -0.249 0.000 1.189 37 F CA -0.606 57.244 58.000 -0.251 0.000 1.369 37 F CB -0.184 38.636 39.000 -0.300 0.000 0.961 37 F HN -0.024 nan 8.300 nan 0.000 0.508 38 Q N 1.117 120.919 119.800 0.004 0.000 2.281 38 Q HA 0.388 4.728 4.340 -0.000 0.000 0.267 38 Q C 0.947 176.923 176.000 -0.041 0.000 1.053 38 Q CA 0.990 56.771 55.803 -0.037 0.000 0.905 38 Q CB 0.903 29.632 28.738 -0.015 0.000 1.195 38 Q HN 0.668 nan 8.270 nan 0.000 0.398 39 G N 3.850 112.619 108.800 -0.052 0.000 3.400 39 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.209 39 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.209 39 G C 0.047 174.909 174.900 -0.063 0.000 1.411 39 G CA -0.096 44.974 45.100 -0.050 0.000 0.917 39 G HN 0.626 nan 8.290 nan 0.000 0.570 40 L N 2.657 123.830 121.223 -0.084 0.000 2.827 40 L HA 0.078 4.418 4.340 -0.000 0.000 0.280 40 L C 2.181 178.993 176.870 -0.096 0.000 1.122 40 L CA -0.069 54.702 54.840 -0.115 0.000 1.044 40 L CB 0.351 42.291 42.059 -0.199 0.000 1.402 40 L HN 0.250 nan 8.230 nan 0.000 0.467 41 V N 2.818 122.692 119.914 -0.067 0.000 2.343 41 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 41 V C 2.488 178.567 176.094 -0.027 0.000 1.051 41 V CA 1.696 63.971 62.300 -0.041 0.000 1.036 41 V CB -0.696 31.111 31.823 -0.026 0.000 0.654 41 V HN 0.842 nan 8.190 nan 0.000 0.451 42 R N 0.330 120.804 120.500 -0.044 0.000 2.261 42 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 42 R C 2.213 178.514 176.300 0.002 0.000 1.141 42 R CA 1.197 57.281 56.100 -0.027 0.000 1.001 42 R CB -0.419 29.847 30.300 -0.056 0.000 0.866 42 R HN 0.534 nan 8.270 nan 0.000 0.468 43 A N 0.749 123.562 122.820 -0.011 0.000 1.881 43 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 43 A C 2.221 180.037 177.584 0.387 0.000 1.215 43 A CA 2.442 54.565 52.037 0.144 0.000 0.648 43 A CB -1.310 17.736 19.000 0.077 0.000 0.832 43 A HN 0.389 nan 8.150 nan 0.000 0.455 44 V N -2.154 117.942 119.914 0.303 0.000 2.527 44 V HA -0.216 3.904 4.120 -0.000 0.000 0.255 44 V C 2.429 178.645 176.094 0.202 0.000 1.081 44 V CA 2.283 64.775 62.300 0.320 0.000 1.092 44 V CB -1.796 30.137 31.823 0.182 0.000 0.673 44 V HN 0.714 nan 8.190 nan 0.000 0.470 45 A N 0.805 123.712 122.820 0.145 0.000 1.902 45 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 45 A C 2.606 180.232 177.584 0.069 0.000 1.181 45 A CA 2.441 54.535 52.037 0.095 0.000 0.623 45 A CB -1.188 17.855 19.000 0.072 0.000 0.818 45 A HN 1.115 nan 8.150 nan 0.000 0.443 46 A N -0.689 122.190 122.820 0.100 0.000 1.958 46 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 46 A C 1.831 179.374 177.584 -0.068 0.000 1.178 46 A CA 2.007 54.070 52.037 0.044 0.000 0.642 46 A CB -0.456 18.645 19.000 0.169 0.000 0.816 46 A HN 0.446 nan 8.150 nan 0.000 0.453 47 L N -1.061 120.122 121.223 -0.066 0.000 2.529 47 L HA 0.122 4.462 4.340 -0.000 0.000 0.223 47 L C 1.980 178.795 176.870 -0.091 0.000 1.113 47 L CA 1.214 55.968 54.840 -0.143 0.000 0.861 47 L CB -0.437 41.511 42.059 -0.185 0.000 1.012 47 L HN 0.428 nan 8.230 nan 0.000 0.461 48 E N 1.445 121.627 120.200 -0.030 0.000 2.130 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 48 E C -0.726 175.845 176.600 -0.048 0.000 0.998 48 E CA 1.668 58.075 56.400 0.013 0.000 0.806 48 E CB -1.043 28.706 29.700 0.081 0.000 0.738 48 E HN 0.295 nan 8.360 nan 0.000 0.459 49 P HA -0.096 nan 4.420 nan 0.000 0.234 49 P C 0.967 178.080 177.300 -0.312 0.000 1.167 49 P CA 0.852 63.581 63.100 -0.618 0.000 0.763 49 P CB 0.015 31.007 31.700 -1.180 0.000 0.835 50 L N -0.827 120.285 121.223 -0.185 0.000 2.270 50 L HA 0.074 4.414 4.340 -0.000 0.000 0.210 50 L C 2.701 179.554 176.870 -0.028 0.000 1.104 50 L CA 0.806 55.570 54.840 -0.126 0.000 0.804 50 L CB -0.438 41.543 42.059 -0.131 0.000 0.937 50 L HN -0.108 nan 8.230 nan 0.000 0.450 51 R N 0.195 120.698 120.500 0.004 0.000 2.161 51 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 51 R C 2.236 178.587 176.300 0.085 0.000 1.055 51 R CA 0.842 56.973 56.100 0.051 0.000 0.996 51 R CB -0.277 30.055 30.300 0.054 0.000 0.901 51 R HN 0.205 nan 8.270 nan 0.000 0.456 52 A N 1.091 123.980 122.820 0.115 0.000 2.209 52 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 52 A C 1.996 179.671 177.584 0.151 0.000 1.158 52 A CA 1.239 53.378 52.037 0.170 0.000 0.742 52 A CB -0.141 19.066 19.000 0.345 0.000 0.790 52 A HN 0.252 nan 8.150 nan 0.000 0.472 53 V N -5.728 114.269 119.914 0.138 0.000 3.612 53 V HA 0.230 4.350 4.120 -0.000 0.000 0.268 53 V C 0.486 176.705 176.094 0.209 0.000 1.365 53 V CA 0.866 63.289 62.300 0.205 0.000 1.044 53 V CB 0.139 32.095 31.823 0.222 0.000 0.820 53 V HN 0.383 nan 8.190 nan 0.000 0.444 54 D N 1.126 121.578 120.400 0.087 0.000 3.196 54 D HA -0.179 4.461 4.640 -0.000 0.000 0.237 54 D C 1.287 177.688 176.300 0.169 0.000 0.807 54 D CA 1.474 55.552 54.000 0.129 0.000 2.019 54 D CB -1.693 39.198 40.800 0.152 0.000 1.261 54 D HN 0.820 nan 8.370 nan 0.000 0.608 55 A N 1.175 124.077 122.820 0.138 0.000 2.462 55 A HA 0.458 4.778 4.320 -0.000 0.000 0.261 55 A C 1.836 179.464 177.584 0.074 0.000 1.323 55 A CA -0.016 52.109 52.037 0.146 0.000 0.913 55 A CB -0.341 18.646 19.000 -0.021 0.000 1.028 55 A HN 0.349 nan 8.150 nan 0.000 0.511 56 L N -1.353 119.907 121.223 0.061 0.000 2.191 56 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 56 L C 1.536 178.423 176.870 0.027 0.000 1.103 56 L CA 1.755 56.614 54.840 0.033 0.000 0.769 56 L CB 0.142 42.224 42.059 0.037 0.000 0.908 56 L HN 0.508 nan 8.230 nan 0.000 0.438 57 G N -1.815 107.010 108.800 0.042 0.000 4.260 57 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.204 57 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.204 57 G C 0.928 175.813 174.900 -0.024 0.000 0.952 57 G CA -0.190 44.920 45.100 0.017 0.000 0.815 57 G HN 0.106 nan 8.290 nan 0.000 0.465 58 R N -0.058 120.432 120.500 -0.017 0.000 2.357 58 R HA 0.188 4.528 4.340 -0.000 0.000 0.202 58 R C -0.562 175.272 176.300 -0.777 0.000 1.047 58 R CA 0.718 56.631 56.100 -0.311 0.000 1.034 58 R CB -0.160 29.979 30.300 -0.268 0.000 0.875 58 R HN 0.198 nan 8.270 nan 0.000 0.473 59 F N -1.028 118.838 119.950 -0.141 0.000 2.585 59 F HA 0.159 4.686 4.527 -0.000 0.000 0.319 59 F C 0.638 176.346 175.800 -0.154 0.000 1.165 59 F CA -1.406 56.469 58.000 -0.207 0.000 0.949 59 F CB 1.506 40.285 39.000 -0.369 0.000 1.218 59 F HN -0.220 nan 8.300 nan 0.000 0.453 60 D N 3.139 123.545 120.400 0.009 0.000 2.149 60 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 60 D C 0.701 177.017 176.300 0.027 0.000 1.001 60 D CA 2.144 56.152 54.000 0.013 0.000 0.849 60 D CB 0.108 40.918 40.800 0.017 0.000 0.939 60 D HN 0.894 nan 8.370 nan 0.000 0.449 61 A N -0.545 122.293 122.820 0.029 0.000 1.554 61 A HA -0.232 4.088 4.320 -0.000 0.000 0.210 61 A C -0.684 176.950 177.584 0.083 0.000 1.250 61 A CA 0.777 52.814 52.037 -0.001 0.000 0.617 61 A CB -2.207 16.741 19.000 -0.086 0.000 1.224 61 A HN 0.469 nan 8.150 nan 0.000 0.190 62 Y N 4.034 124.335 120.300 0.001 0.000 2.447 62 Y HA 0.637 5.187 4.550 -0.000 0.000 0.325 62 Y C -0.295 175.586 175.900 -0.030 0.000 0.976 62 Y CA -1.509 56.606 58.100 0.024 0.000 1.280 62 Y CB 0.540 39.079 38.460 0.132 0.000 1.104 62 Y HN 0.670 nan 8.280 nan 0.000 0.486 63 I N 3.435 123.711 120.570 -0.490 0.000 2.947 63 I HA 0.696 4.866 4.170 -0.000 0.000 0.314 63 I C -0.180 175.503 176.117 -0.723 0.000 1.028 63 I CA -0.717 60.248 61.300 -0.558 0.000 1.077 63 I CB 2.054 39.853 38.000 -0.334 0.000 1.274 63 I HN 0.479 nan 8.210 nan 0.000 0.485 64 T N 2.318 116.524 114.554 -0.580 0.000 3.578 64 T HA 0.410 4.760 4.350 -0.000 0.000 0.329 64 T C -1.064 173.477 174.700 -0.266 0.000 0.913 64 T CA -0.307 61.520 62.100 -0.455 0.000 1.029 64 T CB 1.182 69.738 68.868 -0.519 0.000 1.045 64 T HN 0.479 nan 8.240 nan 0.000 0.460 65 V N 3.854 123.672 119.914 -0.160 0.000 3.093 65 V HA 0.909 5.029 4.120 -0.000 0.000 0.320 65 V C -1.085 175.002 176.094 -0.012 0.000 1.093 65 V CA -0.698 61.571 62.300 -0.052 0.000 1.016 65 V CB 1.946 33.793 31.823 0.040 0.000 1.096 65 V HN 0.868 nan 8.190 nan 0.000 0.452 66 R N 1.712 122.226 120.500 0.022 0.000 2.808 66 R HA 0.574 4.913 4.340 -0.000 0.000 0.254 66 R C -0.746 175.577 176.300 0.039 0.000 1.145 66 R CA -0.065 56.057 56.100 0.035 0.000 1.066 66 R CB 1.695 32.002 30.300 0.011 0.000 1.268 66 R HN 1.512 nan 8.270 nan 0.000 0.447 67 G N 1.166 109.995 108.800 0.049 0.000 2.627 67 G HA2 0.402 4.362 3.960 -0.000 0.000 0.680 67 G HA3 0.402 4.362 3.960 -0.000 0.000 0.680 67 G C 0.212 175.134 174.900 0.035 0.000 1.341 67 G CA -0.107 45.014 45.100 0.036 0.000 0.835 67 G HN 1.155 nan 8.290 nan 0.000 0.643 68 G N 0.097 108.911 108.800 0.024 0.000 2.527 68 G HA2 0.474 4.434 3.960 -0.000 0.000 0.268 68 G HA3 0.474 4.434 3.960 -0.000 0.000 0.268 68 G C 1.033 175.940 174.900 0.012 0.000 1.175 68 G CA 1.203 46.311 45.100 0.014 0.000 0.962 68 G HN 2.645 nan 8.290 nan 0.000 0.560 69 G N -1.497 107.301 108.800 -0.003 0.000 2.533 69 G HA2 0.652 4.612 3.960 -0.000 0.000 0.304 69 G HA3 0.652 4.612 3.960 -0.000 0.000 0.304 69 G C 0.463 175.336 174.900 -0.045 0.000 1.263 69 G CA 0.694 45.781 45.100 -0.021 0.000 0.964 69 G HN 0.883 nan 8.290 nan 0.000 0.479 70 K N 0.564 120.915 120.400 -0.082 0.000 2.071 70 K HA -0.234 4.086 4.320 -0.000 0.000 0.217 70 K C 2.689 179.119 176.600 -0.282 0.000 1.054 70 K CA 2.701 58.883 56.287 -0.176 0.000 0.937 70 K CB -0.451 31.887 32.500 -0.269 0.000 0.719 70 K HN 0.465 nan 8.250 nan 0.000 0.454 71 S N -1.037 114.512 115.700 -0.251 0.000 2.359 71 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 71 S C 2.132 176.628 174.600 -0.174 0.000 1.035 71 S CA 1.710 59.755 58.200 -0.257 0.000 1.018 71 S CB -0.916 62.183 63.200 -0.169 0.000 0.876 71 S HN 0.520 nan 8.310 nan 0.000 0.448 72 G N 0.442 109.183 108.800 -0.098 0.000 2.432 72 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 72 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 72 G C 1.441 176.328 174.900 -0.023 0.000 1.135 72 G CA 0.696 45.767 45.100 -0.048 0.000 0.767 72 G HN 0.672 nan 8.290 nan 0.000 0.550 73 Q N -0.502 119.293 119.800 -0.008 0.000 2.500 73 Q HA 0.121 4.461 4.340 -0.000 0.000 0.213 73 Q C 2.112 178.196 176.000 0.141 0.000 0.974 73 Q CA 0.365 56.229 55.803 0.101 0.000 0.918 73 Q CB -0.004 28.864 28.738 0.217 0.000 0.980 73 Q HN 0.599 nan 8.270 nan 0.000 0.505 74 I N -0.481 120.058 120.570 -0.051 0.000 3.039 74 I HA -0.096 4.074 4.170 -0.000 0.000 0.270 74 I C 1.382 177.496 176.117 -0.004 0.000 1.150 74 I CA 0.308 61.572 61.300 -0.060 0.000 1.448 74 I CB 0.051 37.829 38.000 -0.370 0.000 1.197 74 I HN 0.010 nan 8.210 nan 0.000 0.450 75 D N 1.764 122.143 120.400 -0.035 0.000 2.264 75 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 75 D C 2.095 178.393 176.300 -0.003 0.000 0.966 75 D CA 1.287 55.279 54.000 -0.013 0.000 0.864 75 D CB 0.243 41.033 40.800 -0.017 0.000 0.933 75 D HN 0.342 nan 8.370 nan 0.000 0.499 76 A N 1.258 124.081 122.820 0.005 0.000 1.832 76 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 76 A C 2.331 179.905 177.584 -0.017 0.000 1.204 76 A CA 0.521 52.559 52.037 0.001 0.000 0.606 76 A CB -0.788 18.222 19.000 0.017 0.000 0.849 76 A HN 0.090 nan 8.150 nan 0.000 0.445 77 I N 0.304 120.878 120.570 0.008 0.000 2.185 77 I HA -0.368 3.802 4.170 -0.000 0.000 0.246 77 I C 2.598 178.665 176.117 -0.083 0.000 1.088 77 I CA 1.992 63.271 61.300 -0.035 0.000 1.347 77 I CB -0.396 37.624 38.000 0.034 0.000 1.041 77 I HN 0.395 nan 8.210 nan 0.000 0.415 78 K N 1.144 121.511 120.400 -0.055 0.000 2.107 78 K HA -0.254 4.066 4.320 -0.000 0.000 0.211 78 K C 2.078 178.589 176.600 -0.148 0.000 1.049 78 K CA 1.919 58.142 56.287 -0.106 0.000 0.927 78 K CB -0.396 32.071 32.500 -0.055 0.000 0.714 78 K HN 0.307 nan 8.250 nan 0.000 0.452 79 L N 0.366 121.533 121.223 -0.093 0.000 2.202 79 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 79 L C 2.317 179.119 176.870 -0.114 0.000 1.083 79 L CA 1.774 56.563 54.840 -0.085 0.000 0.790 79 L CB -1.398 40.641 42.059 -0.032 0.000 0.942 79 L HN 0.334 nan 8.230 nan 0.000 0.452 80 G N 0.880 109.603 108.800 -0.129 0.000 2.440 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 80 G C 1.480 176.242 174.900 -0.230 0.000 1.154 80 G CA 0.887 45.875 45.100 -0.187 0.000 0.767 80 G HN 0.341 nan 8.290 nan 0.000 0.552 81 I N 1.674 122.112 120.570 -0.221 0.000 2.439 81 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 81 I C 3.112 179.091 176.117 -0.229 0.000 1.139 81 I CA 1.018 62.171 61.300 -0.244 0.000 1.438 81 I CB -1.371 36.478 38.000 -0.252 0.000 1.085 81 I HN 0.240 nan 8.210 nan 0.000 0.427 82 A N 0.800 123.493 122.820 -0.212 0.000 2.121 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 82 A C 2.520 180.038 177.584 -0.110 0.000 1.154 82 A CA 1.167 53.092 52.037 -0.186 0.000 0.679 82 A CB -0.593 18.286 19.000 -0.201 0.000 0.795 82 A HN 0.396 nan 8.150 nan 0.000 0.458 83 R N -0.987 119.444 120.500 -0.115 0.000 2.156 83 R HA 0.190 4.530 4.340 -0.000 0.000 0.207 83 R C 2.158 178.420 176.300 -0.063 0.000 1.040 83 R CA 1.014 57.071 56.100 -0.072 0.000 1.013 83 R CB -0.212 30.040 30.300 -0.080 0.000 0.931 83 R HN 0.373 nan 8.270 nan 0.000 0.465 84 A N 1.571 124.320 122.820 -0.118 0.000 1.873 84 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 84 A C 1.981 179.540 177.584 -0.043 0.000 1.186 84 A CA 1.282 53.277 52.037 -0.070 0.000 0.616 84 A CB -0.478 18.431 19.000 -0.151 0.000 0.823 84 A HN 0.388 nan 8.150 nan 0.000 0.442 85 L N -1.896 119.237 121.223 -0.150 0.000 2.549 85 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 85 L C 1.769 178.561 176.870 -0.130 0.000 1.158 85 L CA 1.425 56.136 54.840 -0.214 0.000 0.842 85 L CB -0.912 40.990 42.059 -0.262 0.000 0.952 85 L HN 0.091 nan 8.230 nan 0.000 0.452 86 V N -0.996 118.902 119.914 -0.027 0.000 2.922 86 V HA -0.050 4.070 4.120 -0.000 0.000 0.242 86 V C 2.488 178.613 176.094 0.051 0.000 1.094 86 V CA 1.298 63.620 62.300 0.038 0.000 1.106 86 V CB 0.464 32.316 31.823 0.049 0.000 0.799 86 V HN 0.715 nan 8.190 nan 0.000 0.474 87 Q N -0.406 119.433 119.800 0.064 0.000 1.993 87 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 87 Q C 1.478 177.517 176.000 0.066 0.000 0.984 87 Q CA 2.157 58.009 55.803 0.081 0.000 0.837 87 Q CB -0.386 28.435 28.738 0.138 0.000 0.902 87 Q HN 0.683 nan 8.270 nan 0.000 0.423 88 Y N 1.309 121.588 120.300 -0.036 0.000 2.497 88 Y HA 0.137 4.687 4.550 -0.000 0.000 0.345 88 Y C -0.439 175.420 175.900 -0.069 0.000 1.204 88 Y CA 0.434 58.498 58.100 -0.060 0.000 1.265 88 Y CB 0.038 38.481 38.460 -0.028 0.000 1.121 88 Y HN 0.163 nan 8.280 nan 0.000 0.493 89 N N -0.220 118.495 118.700 0.024 0.000 4.614 89 N HA -0.008 4.732 4.740 -0.000 0.000 0.158 89 N C -2.887 172.708 175.510 0.141 0.000 1.311 89 N CA -0.263 52.825 53.050 0.063 0.000 0.922 89 N CB 1.047 39.499 38.487 -0.058 0.000 1.696 89 N HN -0.121 nan 8.380 nan 0.000 0.871 90 P HA 0.064 nan 4.420 nan 0.000 0.256 90 P C 0.391 177.767 177.300 0.126 0.000 1.335 90 P CA 0.520 63.679 63.100 0.099 0.000 0.808 90 P CB 0.582 32.313 31.700 0.052 0.000 1.305 91 D N -0.625 119.902 120.400 0.212 0.000 2.277 91 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 91 D C 0.320 176.692 176.300 0.119 0.000 0.970 91 D CA 0.509 54.605 54.000 0.159 0.000 0.874 91 D CB -0.008 40.906 40.800 0.190 0.000 0.982 91 D HN 0.093 nan 8.370 nan 0.000 0.504 92 Y N 1.088 121.412 120.300 0.039 0.000 3.007 92 Y HA 0.149 4.699 4.550 -0.000 0.000 0.390 92 Y C 1.661 177.586 175.900 0.041 0.000 1.065 92 Y CA -0.010 58.115 58.100 0.041 0.000 1.845 92 Y CB -0.094 38.389 38.460 0.039 0.000 1.828 92 Y HN -0.120 nan 8.280 nan 0.000 0.458 93 R N 1.160 121.734 120.500 0.123 0.000 2.102 93 R HA 0.299 4.639 4.340 -0.000 0.000 0.208 93 R C 1.728 178.062 176.300 0.057 0.000 1.131 93 R CA 0.985 57.138 56.100 0.089 0.000 1.054 93 R CB -0.517 29.823 30.300 0.067 0.000 0.954 93 R HN 0.146 nan 8.270 nan 0.000 0.465 94 A N 1.054 123.890 122.820 0.026 0.000 2.150 94 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 94 A C 0.358 177.946 177.584 0.007 0.000 1.356 94 A CA 1.149 53.191 52.037 0.009 0.000 1.145 94 A CB -0.576 18.419 19.000 -0.008 0.000 0.826 94 A HN 0.519 nan 8.150 nan 0.000 0.524 95 K N -3.071 117.350 120.400 0.035 0.000 2.864 95 K HA 0.218 4.538 4.320 -0.000 0.000 0.192 95 K C 0.954 177.617 176.600 0.105 0.000 1.576 95 K CA 0.183 56.500 56.287 0.049 0.000 1.283 95 K CB -0.496 32.027 32.500 0.039 0.000 1.778 95 K HN 0.052 nan 8.250 nan 0.000 0.611 96 L N 1.790 123.103 121.223 0.151 0.000 2.005 96 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 96 L C 2.284 179.252 176.870 0.163 0.000 1.072 96 L CA 1.986 56.964 54.840 0.230 0.000 0.744 96 L CB -0.456 41.719 42.059 0.194 0.000 0.895 96 L HN 0.242 nan 8.230 nan 0.000 0.433 97 K N -0.333 120.125 120.400 0.096 0.000 2.001 97 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 97 K C -0.490 176.116 176.600 0.011 0.000 1.048 97 K CA 1.478 57.799 56.287 0.056 0.000 0.932 97 K CB -1.450 31.077 32.500 0.044 0.000 0.715 97 K HN 0.168 nan 8.250 nan 0.000 0.437 98 P HA -0.217 nan 4.420 nan 0.000 0.209 98 P C 0.218 177.474 177.300 -0.073 0.000 1.167 98 P CA 0.952 64.035 63.100 -0.027 0.000 0.941 98 P CB 0.002 31.691 31.700 -0.019 0.000 0.787 99 L N 1.006 122.164 121.223 -0.109 0.000 2.388 99 L HA 0.167 4.507 4.340 -0.000 0.000 0.252 99 L C 0.379 177.028 176.870 -0.369 0.000 1.357 99 L CA 0.045 54.736 54.840 -0.248 0.000 1.214 99 L CB -1.803 40.082 42.059 -0.290 0.000 1.392 99 L HN 0.062 nan 8.230 nan 0.000 0.432 100 G N 3.641 112.313 108.800 -0.213 0.000 2.930 100 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.322 100 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.322 100 G C 0.288 175.103 174.900 -0.143 0.000 0.250 100 G CA 0.300 45.320 45.100 -0.134 0.000 1.215 100 G HN 0.800 nan 8.290 nan 0.000 0.231 101 F N 1.524 121.477 119.950 0.006 0.000 2.936 101 F HA 0.315 4.842 4.527 -0.000 0.000 0.334 101 F C 0.526 176.326 175.800 0.000 0.000 1.170 101 F CA -0.531 57.471 58.000 0.003 0.000 1.104 101 F CB 0.788 39.792 39.000 0.006 0.000 1.216 101 F HN 0.363 nan 8.300 nan 0.000 0.518 102 L N 1.604 122.934 121.223 0.179 0.000 2.529 102 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 102 L C -1.499 175.410 176.870 0.066 0.000 0.997 102 L CA 0.297 55.197 54.840 0.100 0.000 0.885 102 L CB 1.416 43.526 42.059 0.085 0.000 1.185 102 L HN -0.036 nan 8.230 nan 0.000 0.442 103 T N 2.155 116.741 114.554 0.054 0.000 3.401 103 T HA 0.143 4.493 4.350 -0.000 0.000 0.405 103 T C 0.319 175.037 174.700 0.031 0.000 1.688 103 T CA -0.828 61.294 62.100 0.038 0.000 1.143 103 T CB 1.806 70.695 68.868 0.034 0.000 1.526 103 T HN 0.403 nan 8.240 nan 0.000 0.472 104 R N 1.148 121.662 120.500 0.023 0.000 2.447 104 R HA -0.065 4.275 4.340 -0.000 0.000 0.215 104 R C -0.276 176.035 176.300 0.017 0.000 1.130 104 R CA 0.471 56.582 56.100 0.018 0.000 1.075 104 R CB -0.879 29.431 30.300 0.016 0.000 0.824 104 R HN 0.666 nan 8.270 nan 0.000 0.484 105 D N -0.205 120.209 120.400 0.023 0.000 7.273 105 D HA -0.212 4.428 4.640 -0.000 0.000 0.120 105 D C 0.351 176.658 176.300 0.012 0.000 0.934 105 D CA 1.095 55.105 54.000 0.016 0.000 0.889 105 D CB 0.131 40.940 40.800 0.015 0.000 1.517 105 D HN 0.252 nan 8.370 nan 0.000 0.854 106 A N 4.448 127.274 122.820 0.010 0.000 2.176 106 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 106 A C 0.926 178.515 177.584 0.007 0.000 1.327 106 A CA 0.348 52.391 52.037 0.009 0.000 1.015 106 A CB -0.028 18.977 19.000 0.008 0.000 0.818 106 A HN 0.400 nan 8.150 nan 0.000 0.500 107 R N -0.457 120.047 120.500 0.007 0.000 2.490 107 R HA 0.536 4.876 4.340 -0.000 0.000 0.278 107 R C -0.837 175.465 176.300 0.004 0.000 1.069 107 R CA -0.076 56.027 56.100 0.005 0.000 1.080 107 R CB 1.177 31.479 30.300 0.004 0.000 1.030 107 R HN 0.317 nan 8.270 nan 0.000 0.491 108 V N -1.925 117.990 119.914 0.003 0.000 2.901 108 V HA 0.092 4.212 4.120 -0.000 0.000 0.257 108 V C -0.429 175.666 176.094 0.002 0.000 1.709 108 V CA -1.374 60.927 62.300 0.002 0.000 0.926 108 V CB 1.025 32.850 31.823 0.003 0.000 1.291 108 V HN 0.446 nan 8.190 nan 0.000 0.460 109 V N 3.732 123.646 119.914 0.001 0.000 2.572 109 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 109 V C 0.802 176.897 176.094 0.002 0.000 1.039 109 V CA 0.272 62.573 62.300 0.002 0.000 1.055 109 V CB 0.716 32.539 31.823 0.001 0.000 0.969 109 V HN 1.125 nan 8.190 nan 0.000 0.482 110 E N 5.584 125.786 120.200 0.003 0.000 2.254 110 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 110 E C 0.114 176.713 176.600 -0.001 0.000 1.051 110 E CA -1.077 55.324 56.400 0.001 0.000 0.902 110 E CB 1.348 31.050 29.700 0.003 0.000 1.168 110 E HN 0.524 nan 8.360 nan 0.000 0.423 111 R N 1.081 121.577 120.500 -0.008 0.000 2.697 111 R HA -0.053 4.287 4.340 -0.000 0.000 0.265 111 R C -0.222 176.070 176.300 -0.013 0.000 1.009 111 R CA 0.270 56.360 56.100 -0.016 0.000 1.099 111 R CB 0.590 30.873 30.300 -0.029 0.000 0.965 111 R HN 0.606 nan 8.270 nan 0.000 0.428 112 K N 2.982 123.371 120.400 -0.020 0.000 2.130 112 K HA 0.185 4.505 4.320 -0.000 0.000 0.268 112 K C -0.852 175.727 176.600 -0.035 0.000 0.983 112 K CA -0.587 55.693 56.287 -0.011 0.000 0.893 112 K CB 0.977 33.473 32.500 -0.005 0.000 1.066 112 K HN 0.383 nan 8.250 nan 0.000 0.450 113 K N 1.732 122.132 120.400 0.002 0.000 2.267 113 K HA 0.263 4.583 4.320 -0.000 0.000 0.236 113 K C -0.849 175.818 176.600 0.112 0.000 1.030 113 K CA -0.412 55.891 56.287 0.026 0.000 0.930 113 K CB 0.338 32.941 32.500 0.172 0.000 1.182 113 K HN 0.481 nan 8.250 nan 0.000 0.474 114 Y N -0.925 119.345 120.300 -0.050 0.000 2.335 114 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 114 Y C 1.082 176.927 175.900 -0.092 0.000 1.094 114 Y CA -0.994 57.066 58.100 -0.065 0.000 1.253 114 Y CB 0.277 38.707 38.460 -0.049 0.000 1.203 114 Y HN 0.693 nan 8.280 nan 0.000 0.508 115 G N 3.325 112.133 108.800 0.014 0.000 2.333 115 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.296 115 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.296 115 G C 0.060 174.878 174.900 -0.136 0.000 1.059 115 G CA -0.132 44.890 45.100 -0.130 0.000 1.050 115 G HN 0.626 nan 8.290 nan 0.000 0.508 116 K N -0.529 119.780 120.400 -0.152 0.000 2.684 116 K HA 0.142 4.462 4.320 -0.000 0.000 0.189 116 K C 1.431 178.029 176.600 -0.002 0.000 1.154 116 K CA 0.044 56.299 56.287 -0.053 0.000 1.109 116 K CB -0.079 32.439 32.500 0.031 0.000 0.826 116 K HN 0.542 nan 8.250 nan 0.000 0.501 117 H N 1.627 120.718 119.070 0.034 0.000 1.454 117 H HA -0.290 4.266 4.556 -0.000 0.000 0.090 117 H C 0.294 175.633 175.328 0.020 0.000 1.298 117 H CA 2.401 58.463 56.048 0.024 0.000 1.900 117 H CB -0.518 29.256 29.762 0.020 0.000 2.256 117 H HN 0.156 nan 8.280 nan 0.000 0.961 118 K N 1.640 122.140 120.400 0.167 0.000 2.969 118 K HA 0.529 4.849 4.320 -0.000 0.000 0.222 118 K C 0.638 177.273 176.600 0.059 0.000 1.172 118 K CA 0.480 56.819 56.287 0.088 0.000 1.192 118 K CB 0.688 33.230 32.500 0.070 0.000 1.111 118 K HN 0.518 nan 8.250 nan 0.000 0.457 119 A N 1.885 124.735 122.820 0.051 0.000 2.748 119 A HA -0.274 4.046 4.320 -0.000 0.000 0.297 119 A C 1.116 178.723 177.584 0.038 0.000 1.508 119 A CA 2.009 54.067 52.037 0.035 0.000 0.799 119 A CB -1.393 17.620 19.000 0.022 0.000 1.011 119 A HN 0.743 nan 8.150 nan 0.000 0.500 120 R N -2.573 117.955 120.500 0.048 0.000 2.011 120 R HA -0.011 4.329 4.340 -0.000 0.000 0.045 120 R C 0.291 176.625 176.300 0.055 0.000 0.668 120 R CA 0.333 56.459 56.100 0.044 0.000 2.185 120 R CB -0.130 30.191 30.300 0.035 0.000 0.896 120 R HN 0.427 nan 8.270 nan 0.000 0.540 121 R N 2.014 122.561 120.500 0.078 0.000 2.267 121 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 121 R C -1.246 175.140 176.300 0.143 0.000 1.067 121 R CA 0.636 56.801 56.100 0.108 0.000 0.936 121 R CB 1.119 31.498 30.300 0.131 0.000 1.006 121 R HN 0.272 nan 8.270 nan 0.000 0.452 122 A N 7.720 130.612 122.820 0.120 0.000 2.292 122 A HA 0.520 4.840 4.320 -0.000 0.000 0.319 122 A C -2.008 175.680 177.584 0.174 0.000 1.206 122 A CA -1.549 50.554 52.037 0.109 0.000 0.835 122 A CB 0.550 19.585 19.000 0.057 0.000 1.164 122 A HN 0.636 nan 8.150 nan 0.000 0.505 123 P HA -0.016 nan 4.420 nan 0.000 0.271 123 P C -0.679 176.712 177.300 0.152 0.000 1.238 123 P CA -0.152 63.103 63.100 0.260 0.000 0.794 123 P CB 0.418 32.274 31.700 0.260 0.000 0.959 124 Q N 0.577 120.453 119.800 0.128 0.000 2.244 124 Q HA -0.042 4.298 4.340 -0.000 0.000 0.276 124 Q C -0.267 175.835 176.000 0.171 0.000 1.122 124 Q CA 0.508 56.381 55.803 0.116 0.000 0.920 124 Q CB -0.639 28.142 28.738 0.072 0.000 1.186 124 Q HN 0.539 nan 8.270 nan 0.000 0.393 125 Y N 3.319 123.631 120.300 0.020 0.000 2.530 125 Y HA -0.059 4.491 4.550 -0.000 0.000 0.340 125 Y C 0.927 176.832 175.900 0.008 0.000 1.247 125 Y CA -0.571 57.536 58.100 0.013 0.000 1.727 125 Y CB 0.324 38.789 38.460 0.009 0.000 1.613 125 Y HN 0.641 nan 8.280 nan 0.000 0.464 126 S N 3.851 119.717 115.700 0.277 0.000 2.414 126 S HA -0.316 4.154 4.470 -0.000 0.000 0.225 126 S C 1.522 176.165 174.600 0.072 0.000 1.041 126 S CA 2.118 60.395 58.200 0.127 0.000 1.114 126 S CB -0.247 63.017 63.200 0.106 0.000 1.064 126 S HN 0.921 nan 8.310 nan 0.000 0.420 127 K N -1.091 119.430 120.400 0.202 0.000 3.471 127 K HA -0.210 4.110 4.320 -0.000 0.000 0.289 127 K C -0.173 176.462 176.600 0.058 0.000 0.879 127 K CA 0.970 57.348 56.287 0.152 0.000 1.257 127 K CB -0.969 31.450 32.500 -0.135 0.000 1.334 127 K HN 0.138 nan 8.250 nan 0.000 0.491 128 R N 0.000 120.518 120.500 0.029 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.109 56.100 0.015 0.000 0.921 128 R CB 0.000 30.307 30.300 0.012 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535