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 1hnx_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 0.000 176.594 176.600 -0.009 0.000 1.382 2 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 2 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 3 Q N -0.782 118.909 119.800 -0.182 0.000 2.462 3 Q HA 0.561 4.901 4.340 -0.000 0.000 0.285 3 Q C -1.755 174.009 176.000 -0.392 0.000 1.035 3 Q CA -0.621 55.134 55.803 -0.080 0.000 0.799 3 Q CB 2.025 30.739 28.738 -0.040 0.000 1.452 3 Q HN 0.126 nan 8.270 nan 0.000 0.404 4 Y N 0.000 120.490 120.300 0.317 0.000 2.644 4 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 4 Y C -1.236 174.920 175.900 0.428 0.000 1.119 4 Y CA -0.694 57.606 58.100 0.335 0.000 1.060 4 Y CB 2.022 40.681 38.460 0.331 0.000 1.294 4 Y HN 0.663 nan 8.280 nan 0.000 0.472 5 Y N -0.625 119.879 120.300 0.339 0.000 2.662 5 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 5 Y C -1.185 174.781 175.900 0.110 0.000 1.185 5 Y CA -0.859 57.376 58.100 0.225 0.000 1.074 5 Y CB 1.859 40.520 38.460 0.335 0.000 1.330 5 Y HN 0.804 nan 8.280 nan 0.000 0.458 6 G N 1.430 109.559 108.800 -1.119 0.000 2.698 6 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 6 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 6 G C -0.939 173.258 174.900 -1.170 0.000 1.437 6 G CA -0.167 44.395 45.100 -0.896 0.000 0.852 6 G HN 0.703 nan 8.290 nan 0.000 0.499 7 T N -0.240 113.936 114.554 -0.631 0.000 3.259 7 T HA 0.539 4.889 4.350 -0.000 0.000 0.190 7 T C 1.061 175.641 174.700 -0.200 0.000 0.797 7 T CA 1.128 63.021 62.100 -0.345 0.000 2.302 7 T CB -0.416 68.385 68.868 -0.111 0.000 1.952 7 T HN 2.207 nan 8.240 nan 0.000 0.414 8 G N 1.613 110.349 108.800 -0.106 0.000 3.017 8 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.680 8 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.680 8 G C -0.799 174.087 174.900 -0.022 0.000 1.179 8 G CA -0.892 44.173 45.100 -0.058 0.000 1.142 8 G HN 0.445 nan 8.290 nan 0.000 0.489 9 R N 0.325 120.820 120.500 -0.008 0.000 2.637 9 R HA 0.822 5.162 4.340 -0.000 0.000 0.291 9 R C -0.099 176.206 176.300 0.009 0.000 0.963 9 R CA -1.115 54.988 56.100 0.005 0.000 0.901 9 R CB 1.909 32.213 30.300 0.007 0.000 1.160 9 R HN 0.457 nan 8.270 nan 0.000 0.457 10 R N 1.796 122.304 120.500 0.014 0.000 2.512 10 R HA 0.112 4.452 4.340 -0.000 0.000 0.291 10 R C -1.195 175.110 176.300 0.009 0.000 1.097 10 R CA -0.739 55.367 56.100 0.011 0.000 0.940 10 R CB 0.618 30.926 30.300 0.013 0.000 1.198 10 R HN 0.614 nan 8.270 nan 0.000 0.429 11 K N 3.792 124.195 120.400 0.005 0.000 3.311 11 K HA -0.292 4.028 4.320 -0.000 0.000 0.270 11 K C -0.824 175.781 176.600 0.008 0.000 0.927 11 K CA 1.703 57.992 56.287 0.003 0.000 0.706 11 K CB -0.905 31.593 32.500 -0.002 0.000 1.418 11 K HN 0.993 nan 8.250 nan 0.000 0.459 12 E N -2.653 117.554 120.200 0.012 0.000 2.468 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.264 12 E C -1.094 175.520 176.600 0.024 0.000 1.069 12 E CA 0.651 57.060 56.400 0.017 0.000 0.768 12 E CB -1.255 28.454 29.700 0.015 0.000 1.332 12 E HN 0.643 nan 8.360 nan 0.000 0.398 13 A N 0.030 122.865 122.820 0.026 0.000 2.486 13 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 13 A C -0.754 176.850 177.584 0.033 0.000 1.048 13 A CA -0.361 51.699 52.037 0.038 0.000 0.696 13 A CB 2.097 21.125 19.000 0.046 0.000 1.278 13 A HN 0.181 nan 8.150 nan 0.000 0.405 14 V N 0.712 120.648 119.914 0.036 0.000 2.588 14 V HA 0.821 4.941 4.120 -0.000 0.000 0.304 14 V C 0.152 176.258 176.094 0.020 0.000 1.042 14 V CA -0.215 62.099 62.300 0.024 0.000 0.877 14 V CB 1.626 33.463 31.823 0.022 0.000 0.996 14 V HN 1.516 nan 8.190 nan 0.000 0.425 15 A N 4.811 127.632 122.820 0.002 0.000 2.353 15 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 15 A C -0.352 177.192 177.584 -0.067 0.000 1.089 15 A CA -0.779 51.247 52.037 -0.019 0.000 0.736 15 A CB 1.036 20.042 19.000 0.010 0.000 1.195 15 A HN 0.815 nan 8.150 nan 0.000 0.447 16 R N 1.735 122.178 120.500 -0.094 0.000 2.202 16 R HA 0.467 4.807 4.340 -0.000 0.000 0.334 16 R C -1.079 175.066 176.300 -0.259 0.000 1.036 16 R CA -0.416 55.631 56.100 -0.088 0.000 0.878 16 R CB 1.456 31.631 30.300 -0.208 0.000 1.067 16 R HN 0.391 nan 8.270 nan 0.000 0.457 17 V N 5.539 125.298 119.914 -0.257 0.000 2.328 17 V HA 0.283 4.403 4.120 -0.000 0.000 0.278 17 V C -0.441 175.658 176.094 0.009 0.000 1.021 17 V CA -0.452 61.736 62.300 -0.186 0.000 0.838 17 V CB 0.611 32.324 31.823 -0.182 0.000 0.999 17 V HN 0.637 nan 8.190 nan 0.000 0.447 18 F N 5.513 125.614 119.950 0.253 0.000 2.313 18 F HA 0.479 5.006 4.527 -0.000 0.000 0.369 18 F C 0.314 176.254 175.800 0.235 0.000 1.109 18 F CA -0.576 57.604 58.000 0.301 0.000 1.132 18 F CB 0.920 40.109 39.000 0.315 0.000 1.291 18 F HN 0.229 nan 8.300 nan 0.000 0.496 19 L N 4.878 126.355 121.223 0.423 0.000 2.350 19 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 19 L C -0.211 177.003 176.870 0.574 0.000 1.099 19 L CA -0.469 54.594 54.840 0.372 0.000 0.808 19 L CB 1.282 43.372 42.059 0.051 0.000 1.149 19 L HN 0.600 nan 8.230 nan 0.000 0.442 20 R N 2.966 123.805 120.500 0.565 0.000 2.548 20 R HA 0.358 4.698 4.340 -0.000 0.000 0.280 20 R C -2.713 173.646 176.300 0.098 0.000 1.061 20 R CA -1.882 54.417 56.100 0.331 0.000 0.915 20 R CB 2.048 32.466 30.300 0.197 0.000 1.210 20 R HN 0.287 nan 8.270 nan 0.000 0.442 21 P HA 0.189 nan 4.420 nan 0.000 0.266 21 P C -0.047 177.152 177.300 -0.169 0.000 1.195 21 P CA 0.300 63.125 63.100 -0.458 0.000 0.768 21 P CB 0.946 32.423 31.700 -0.372 0.000 0.838 22 G N 1.436 110.149 108.800 -0.144 0.000 2.368 22 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.269 22 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.269 22 G C 0.592 175.478 174.900 -0.025 0.000 1.291 22 G CA -0.058 45.009 45.100 -0.055 0.000 0.903 22 G HN 0.477 nan 8.290 nan 0.000 0.483 23 N N -0.337 118.362 118.700 -0.002 0.000 2.020 23 N HA 0.060 4.800 4.740 -0.000 0.000 0.200 23 N C 1.555 177.076 175.510 0.018 0.000 1.054 23 N CA 3.088 56.143 53.050 0.009 0.000 0.874 23 N CB -0.161 38.336 38.487 0.016 0.000 1.075 23 N HN 1.923 nan 8.380 nan 0.000 0.446 24 G N 0.028 108.847 108.800 0.031 0.000 2.731 24 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 24 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 24 G C -0.623 174.289 174.900 0.019 0.000 0.989 24 G CA -0.022 45.098 45.100 0.033 0.000 0.871 24 G HN 0.636 nan 8.290 nan 0.000 0.591 25 K N -0.225 120.195 120.400 0.033 0.000 2.098 25 K HA 0.824 5.144 4.320 -0.000 0.000 0.244 25 K C -0.589 176.029 176.600 0.031 0.000 1.014 25 K CA -0.828 55.482 56.287 0.038 0.000 0.917 25 K CB 2.186 34.718 32.500 0.052 0.000 1.072 25 K HN 0.158 nan 8.250 nan 0.000 0.477 26 V N 0.956 120.897 119.914 0.044 0.000 2.569 26 V HA 0.163 4.283 4.120 -0.000 0.000 0.301 26 V C -0.810 175.343 176.094 0.099 0.000 1.044 26 V CA -0.888 61.434 62.300 0.036 0.000 0.874 26 V CB 1.918 33.679 31.823 -0.103 0.000 1.002 26 V HN 0.924 nan 8.190 nan 0.000 0.424 27 T N 3.667 118.297 114.554 0.127 0.000 3.629 27 T HA 0.203 4.553 4.350 -0.000 0.000 0.317 27 T C 0.154 174.875 174.700 0.034 0.000 1.690 27 T CA -0.096 62.090 62.100 0.142 0.000 1.276 27 T CB 0.147 69.193 68.868 0.297 0.000 1.205 27 T HN 0.369 nan 8.240 nan 0.000 0.824 28 V N 3.840 123.742 119.914 -0.019 0.000 2.409 28 V HA 0.044 4.164 4.120 -0.000 0.000 0.270 28 V C 1.244 177.158 176.094 -0.301 0.000 1.019 28 V CA -0.029 62.180 62.300 -0.151 0.000 1.066 28 V CB -0.618 31.124 31.823 -0.135 0.000 1.021 28 V HN 0.906 nan 8.190 nan 0.000 0.476 29 N N 4.340 122.838 118.700 -0.337 0.000 2.708 29 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 29 N C 0.745 176.123 175.510 -0.221 0.000 1.097 29 N CA 1.886 54.723 53.050 -0.355 0.000 0.710 29 N CB -0.902 37.193 38.487 -0.653 0.000 1.032 29 N HN 1.307 nan 8.380 nan 0.000 0.551 30 G N -1.501 107.249 108.800 -0.083 0.000 3.299 30 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 30 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 30 G C -0.443 174.451 174.900 -0.010 0.000 1.741 30 G CA 0.064 45.164 45.100 -0.001 0.000 1.151 30 G HN 0.586 nan 8.290 nan 0.000 0.561 31 Q N 1.691 121.472 119.800 -0.032 0.000 2.475 31 Q HA 0.063 4.403 4.340 -0.000 0.000 0.375 31 Q C 0.278 176.285 176.000 0.012 0.000 1.282 31 Q CA 0.940 56.744 55.803 0.001 0.000 1.078 31 Q CB 0.224 28.976 28.738 0.022 0.000 1.227 31 Q HN 0.609 nan 8.270 nan 0.000 0.444 32 D N 0.459 120.882 120.400 0.038 0.000 2.449 32 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 32 D C 0.604 176.948 176.300 0.075 0.000 1.149 32 D CA 0.080 54.122 54.000 0.070 0.000 0.878 32 D CB 0.486 41.328 40.800 0.070 0.000 1.198 32 D HN 0.467 nan 8.370 nan 0.000 0.446 33 F N 4.136 124.052 119.950 -0.056 0.000 2.063 33 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 33 F C 1.534 177.293 175.800 -0.068 0.000 1.105 33 F CA 1.736 59.668 58.000 -0.113 0.000 1.215 33 F CB -0.327 38.655 39.000 -0.030 0.000 0.972 33 F HN 0.439 nan 8.300 nan 0.000 0.483 34 N N 0.506 119.183 118.700 -0.039 0.000 2.416 34 N HA -0.035 4.705 4.740 -0.000 0.000 0.215 34 N C 0.844 176.328 175.510 -0.044 0.000 1.208 34 N CA 0.559 53.549 53.050 -0.100 0.000 0.834 34 N CB 0.359 38.863 38.487 0.028 0.000 1.072 34 N HN 0.473 nan 8.380 nan 0.000 0.472 35 E N -0.568 119.604 120.200 -0.046 0.000 2.441 35 E HA 0.043 4.393 4.350 -0.000 0.000 0.207 35 E C 1.059 177.677 176.600 0.031 0.000 0.803 35 E CA -0.036 56.367 56.400 0.005 0.000 1.240 35 E CB -0.190 29.526 29.700 0.027 0.000 1.233 35 E HN 0.201 nan 8.360 nan 0.000 0.590 36 Y N -0.150 120.032 120.300 -0.197 0.000 2.395 36 Y HA 0.227 4.777 4.550 -0.000 0.000 0.293 36 Y C 0.286 176.196 175.900 0.017 0.000 1.123 36 Y CA 0.847 58.830 58.100 -0.195 0.000 1.227 36 Y CB 0.256 38.455 38.460 -0.435 0.000 1.012 36 Y HN -0.041 nan 8.280 nan 0.000 0.552 37 F N 1.305 121.127 119.950 -0.214 0.000 2.848 37 F HA 0.230 4.757 4.527 -0.000 0.000 0.321 37 F C 0.585 176.238 175.800 -0.245 0.000 1.281 37 F CA -0.760 57.042 58.000 -0.330 0.000 1.209 37 F CB 0.155 38.856 39.000 -0.499 0.000 1.152 37 F HN -0.172 nan 8.300 nan 0.000 0.521 38 Q N 1.678 121.481 119.800 0.005 0.000 2.369 38 Q HA 0.253 4.593 4.340 -0.000 0.000 0.247 38 Q C 0.605 176.587 176.000 -0.030 0.000 1.083 38 Q CA 0.101 55.894 55.803 -0.017 0.000 0.905 38 Q CB 0.993 29.726 28.738 -0.008 0.000 1.305 38 Q HN 0.796 nan 8.270 nan 0.000 0.465 39 G N 4.160 112.938 108.800 -0.036 0.000 2.356 39 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.233 39 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.233 39 G C -0.345 174.514 174.900 -0.067 0.000 1.105 39 G CA -0.124 44.950 45.100 -0.043 0.000 0.861 39 G HN 0.541 nan 8.290 nan 0.000 0.493 40 L N 0.690 121.861 121.223 -0.087 0.000 2.490 40 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 40 L C 1.913 178.715 176.870 -0.113 0.000 1.089 40 L CA -1.157 53.606 54.840 -0.129 0.000 0.916 40 L CB 1.347 43.272 42.059 -0.222 0.000 1.188 40 L HN 0.005 nan 8.230 nan 0.000 0.476 41 V N 0.636 120.504 119.914 -0.077 0.000 2.402 41 V HA -0.384 3.736 4.120 -0.000 0.000 0.264 41 V C 2.277 178.340 176.094 -0.051 0.000 1.112 41 V CA 2.236 64.504 62.300 -0.053 0.000 1.110 41 V CB -0.905 30.892 31.823 -0.043 0.000 0.689 41 V HN 0.755 nan 8.190 nan 0.000 0.459 42 R N -0.560 119.891 120.500 -0.082 0.000 2.254 42 R HA 0.287 4.627 4.340 -0.000 0.000 0.195 42 R C 2.440 178.702 176.300 -0.065 0.000 0.957 42 R CA 0.753 56.813 56.100 -0.067 0.000 1.024 42 R CB -0.372 29.878 30.300 -0.083 0.000 0.952 42 R HN 0.505 nan 8.270 nan 0.000 0.484 43 A N 1.493 124.232 122.820 -0.137 0.000 1.969 43 A HA -0.240 4.080 4.320 -0.000 0.000 0.223 43 A C 2.235 179.917 177.584 0.163 0.000 1.218 43 A CA 2.140 54.105 52.037 -0.120 0.000 0.667 43 A CB -0.936 17.950 19.000 -0.190 0.000 0.826 43 A HN 0.129 nan 8.150 nan 0.000 0.472 44 V N -0.498 119.499 119.914 0.137 0.000 2.636 44 V HA -0.323 3.797 4.120 -0.000 0.000 0.258 44 V C 2.871 179.060 176.094 0.159 0.000 1.092 44 V CA 2.035 64.446 62.300 0.186 0.000 1.110 44 V CB -1.477 30.409 31.823 0.105 0.000 0.685 44 V HN 0.711 nan 8.190 nan 0.000 0.481 45 A N 0.130 123.024 122.820 0.124 0.000 1.898 45 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 45 A C 2.512 180.173 177.584 0.128 0.000 1.181 45 A CA 1.808 53.915 52.037 0.117 0.000 0.620 45 A CB -0.817 18.235 19.000 0.085 0.000 0.819 45 A HN 0.603 nan 8.150 nan 0.000 0.442 46 A N 0.032 122.959 122.820 0.179 0.000 1.940 46 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 46 A C 1.956 179.558 177.584 0.029 0.000 1.190 46 A CA 1.862 54.005 52.037 0.177 0.000 0.647 46 A CB -0.689 18.562 19.000 0.418 0.000 0.821 46 A HN 0.561 nan 8.150 nan 0.000 0.457 47 L N -1.466 119.760 121.223 0.004 0.000 2.592 47 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 47 L C 2.039 178.821 176.870 -0.147 0.000 1.127 47 L CA 0.619 55.375 54.840 -0.141 0.000 0.884 47 L CB -0.291 41.658 42.059 -0.184 0.000 1.065 47 L HN 0.314 nan 8.230 nan 0.000 0.457 48 E N 2.080 122.225 120.200 -0.092 0.000 2.160 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 48 E C -0.682 175.663 176.600 -0.425 0.000 0.991 48 E CA 1.165 57.493 56.400 -0.120 0.000 0.810 48 E CB -0.800 28.937 29.700 0.063 0.000 0.742 48 E HN 0.304 nan 8.360 nan 0.000 0.466 49 P HA -0.100 nan 4.420 nan 0.000 0.239 49 P C 0.873 177.804 177.300 -0.614 0.000 1.184 49 P CA 0.816 63.243 63.100 -1.121 0.000 0.760 49 P CB 0.128 31.288 31.700 -0.899 0.000 0.884 50 L N -0.339 120.635 121.223 -0.414 0.000 2.185 50 L HA 0.104 4.444 4.340 -0.000 0.000 0.198 50 L C 2.748 179.459 176.870 -0.265 0.000 1.079 50 L CA 0.712 55.360 54.840 -0.321 0.000 0.780 50 L CB -0.638 41.275 42.059 -0.243 0.000 0.955 50 L HN -0.211 nan 8.230 nan 0.000 0.462 51 R N 0.584 120.964 120.500 -0.200 0.000 2.316 51 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 51 R C 2.167 178.377 176.300 -0.151 0.000 1.137 51 R CA 0.794 56.814 56.100 -0.134 0.000 1.012 51 R CB -0.631 29.621 30.300 -0.080 0.000 0.859 51 R HN 0.381 nan 8.270 nan 0.000 0.474 52 A N 1.328 124.008 122.820 -0.232 0.000 1.852 52 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 52 A C 1.858 179.321 177.584 -0.202 0.000 1.215 52 A CA 2.065 53.976 52.037 -0.210 0.000 0.641 52 A CB -0.471 18.328 19.000 -0.335 0.000 0.838 52 A HN 0.220 nan 8.150 nan 0.000 0.450 53 V N -3.343 116.375 119.914 -0.326 0.000 2.993 53 V HA 0.277 4.397 4.120 -0.000 0.000 0.377 53 V C -0.746 175.203 176.094 -0.241 0.000 1.318 53 V CA -0.165 61.919 62.300 -0.361 0.000 1.312 53 V CB -0.918 30.412 31.823 -0.822 0.000 1.342 53 V HN 0.500 nan 8.190 nan 0.000 0.544 54 D N 1.168 121.473 120.400 -0.158 0.000 3.082 54 D HA -0.156 4.484 4.640 -0.000 0.000 0.234 54 D C 0.548 176.805 176.300 -0.072 0.000 1.159 54 D CA 1.298 55.244 54.000 -0.090 0.000 0.875 54 D CB -0.585 40.186 40.800 -0.048 0.000 0.946 54 D HN 0.807 nan 8.370 nan 0.000 0.411 55 A N 0.416 123.183 122.820 -0.089 0.000 3.708 55 A HA 0.827 5.147 4.320 -0.000 0.000 0.178 55 A C 1.409 178.983 177.584 -0.017 0.000 1.050 55 A CA 0.405 52.423 52.037 -0.030 0.000 1.245 55 A CB 0.224 19.168 19.000 -0.094 0.000 1.600 55 A HN 0.587 nan 8.150 nan 0.000 0.697 56 L N -2.274 118.940 121.223 -0.014 0.000 3.782 56 L HA -0.247 4.093 4.340 -0.000 0.000 0.053 56 L C 1.275 178.161 176.870 0.027 0.000 4.256 56 L CA 1.469 56.299 54.840 -0.016 0.000 0.725 56 L CB -1.349 40.686 42.059 -0.040 0.000 3.466 56 L HN 1.108 nan 8.230 nan 0.000 0.901 57 G N -0.348 108.461 108.800 0.015 0.000 3.455 57 G HA2 0.260 4.220 3.960 -0.000 0.000 0.250 57 G HA3 0.260 4.220 3.960 -0.000 0.000 0.250 57 G C 0.775 175.685 174.900 0.017 0.000 1.071 57 G CA 0.538 45.647 45.100 0.016 0.000 1.812 57 G HN 0.405 nan 8.290 nan 0.000 0.643 58 R N -0.901 119.620 120.500 0.035 0.000 2.570 58 R HA 0.190 4.530 4.340 -0.000 0.000 0.203 58 R C -0.735 175.518 176.300 -0.079 0.000 0.968 58 R CA 0.021 56.120 56.100 -0.001 0.000 1.514 58 R CB 0.125 30.455 30.300 0.050 0.000 1.719 58 R HN 0.321 nan 8.270 nan 0.000 0.503 59 F N 0.023 119.926 119.950 -0.078 0.000 2.914 59 F HA 0.563 5.090 4.527 -0.000 0.000 0.379 59 F C -0.177 175.597 175.800 -0.045 0.000 1.324 59 F CA -0.300 57.651 58.000 -0.083 0.000 1.112 59 F CB 1.220 40.137 39.000 -0.138 0.000 1.574 59 F HN -0.244 nan 8.300 nan 0.000 0.483 60 D N -0.748 119.837 120.400 0.307 0.000 2.683 60 D HA 0.589 5.229 4.640 -0.000 0.000 0.246 60 D C -1.936 174.476 176.300 0.187 0.000 1.238 60 D CA -0.280 53.819 54.000 0.165 0.000 0.759 60 D CB 2.314 43.185 40.800 0.119 0.000 1.349 60 D HN 0.639 nan 8.370 nan 0.000 0.426 61 A N 1.575 124.470 122.820 0.126 0.000 2.465 61 A HA 0.486 4.806 4.320 -0.000 0.000 0.292 61 A C -1.986 175.712 177.584 0.189 0.000 1.041 61 A CA -0.613 51.507 52.037 0.139 0.000 0.718 61 A CB 1.007 20.012 19.000 0.009 0.000 1.266 61 A HN 0.393 nan 8.150 nan 0.000 0.403 62 Y N 3.579 123.972 120.300 0.155 0.000 2.328 62 Y HA 0.769 5.319 4.550 -0.000 0.000 0.337 62 Y C -0.816 175.192 175.900 0.180 0.000 1.008 62 Y CA -1.173 57.026 58.100 0.164 0.000 1.129 62 Y CB 0.701 39.291 38.460 0.217 0.000 1.185 62 Y HN 0.569 nan 8.280 nan 0.000 0.476 63 I N 5.447 125.780 120.570 -0.394 0.000 2.730 63 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 63 I C -0.321 175.502 176.117 -0.489 0.000 1.089 63 I CA -0.843 60.229 61.300 -0.380 0.000 1.041 63 I CB 2.616 40.514 38.000 -0.169 0.000 1.235 63 I HN 0.530 nan 8.210 nan 0.000 0.423 64 T N 3.437 117.774 114.554 -0.362 0.000 2.936 64 T HA 0.706 5.056 4.350 -0.000 0.000 0.282 64 T C -0.708 173.901 174.700 -0.152 0.000 1.003 64 T CA -0.692 61.254 62.100 -0.257 0.000 1.005 64 T CB 2.303 71.069 68.868 -0.171 0.000 1.097 64 T HN 0.315 nan 8.240 nan 0.000 0.532 65 V N 1.277 121.125 119.914 -0.110 0.000 2.818 65 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 65 V C -1.032 175.068 176.094 0.009 0.000 1.366 65 V CA -0.639 61.647 62.300 -0.023 0.000 0.934 65 V CB 1.875 33.708 31.823 0.016 0.000 1.100 65 V HN 0.775 nan 8.190 nan 0.000 0.447 66 R N 3.239 123.764 120.500 0.041 0.000 2.566 66 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 66 R C -0.335 176.000 176.300 0.057 0.000 1.071 66 R CA 0.141 56.270 56.100 0.049 0.000 0.915 66 R CB 2.182 32.498 30.300 0.027 0.000 1.228 66 R HN 1.599 nan 8.270 nan 0.000 0.449 67 G N 1.419 110.257 108.800 0.063 0.000 3.338 67 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 67 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 67 G C 0.181 175.115 174.900 0.057 0.000 1.053 67 G CA -0.285 44.846 45.100 0.052 0.000 0.852 67 G HN 1.301 nan 8.290 nan 0.000 0.545 68 G N 0.526 109.353 108.800 0.046 0.000 2.513 68 G HA2 0.568 4.528 3.960 -0.000 0.000 0.227 68 G HA3 0.568 4.528 3.960 -0.000 0.000 0.227 68 G C 0.918 175.838 174.900 0.034 0.000 1.176 68 G CA 0.949 46.070 45.100 0.036 0.000 0.967 68 G HN 2.805 nan 8.290 nan 0.000 0.587 69 G N -1.161 107.651 108.800 0.020 0.000 2.619 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 0.523 175.411 174.900 -0.021 0.000 1.334 69 G CA 0.482 45.580 45.100 -0.003 0.000 0.934 69 G HN 0.730 nan 8.290 nan 0.000 0.476 70 K N 0.336 120.693 120.400 -0.071 0.000 2.173 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 70 K C 2.684 179.137 176.600 -0.246 0.000 1.046 70 K CA 1.681 57.875 56.287 -0.156 0.000 0.929 70 K CB -0.039 32.286 32.500 -0.292 0.000 0.720 70 K HN 0.409 nan 8.250 nan 0.000 0.453 71 S N 0.584 116.173 115.700 -0.184 0.000 2.351 71 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 71 S C 2.182 176.716 174.600 -0.111 0.000 1.035 71 S CA 1.699 59.798 58.200 -0.168 0.000 1.031 71 S CB -0.616 62.517 63.200 -0.112 0.000 0.928 71 S HN 0.456 nan 8.310 nan 0.000 0.433 72 G N 0.691 109.457 108.800 -0.056 0.000 2.433 72 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 72 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 72 G C 1.471 176.378 174.900 0.012 0.000 1.186 72 G CA 0.909 45.999 45.100 -0.017 0.000 0.779 72 G HN 0.685 nan 8.290 nan 0.000 0.543 73 Q N -0.068 119.759 119.800 0.045 0.000 2.217 73 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 73 Q C 2.558 178.649 176.000 0.152 0.000 0.988 73 Q CA 1.178 57.065 55.803 0.139 0.000 0.878 73 Q CB -0.316 28.585 28.738 0.272 0.000 0.909 73 Q HN 0.558 nan 8.270 nan 0.000 0.424 74 I N 0.891 121.461 120.570 0.001 0.000 2.226 74 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 74 I C 1.748 177.899 176.117 0.057 0.000 1.100 74 I CA 1.096 62.376 61.300 -0.032 0.000 1.374 74 I CB -0.266 37.571 38.000 -0.272 0.000 1.057 74 I HN 0.182 nan 8.210 nan 0.000 0.413 75 D N 0.935 121.350 120.400 0.025 0.000 2.123 75 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 75 D C 2.261 178.592 176.300 0.052 0.000 0.976 75 D CA 1.368 55.393 54.000 0.041 0.000 0.831 75 D CB -0.024 40.786 40.800 0.017 0.000 0.974 75 D HN 0.302 nan 8.370 nan 0.000 0.469 76 A N 1.634 124.483 122.820 0.049 0.000 1.849 76 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 76 A C 2.385 179.991 177.584 0.037 0.000 1.202 76 A CA 1.166 53.226 52.037 0.039 0.000 0.629 76 A CB -1.016 18.012 19.000 0.048 0.000 0.834 76 A HN 0.170 nan 8.150 nan 0.000 0.447 77 I N -0.331 120.287 120.570 0.080 0.000 2.185 77 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 77 I C 2.621 178.759 176.117 0.035 0.000 1.088 77 I CA 1.954 63.302 61.300 0.080 0.000 1.347 77 I CB -0.244 37.889 38.000 0.222 0.000 1.041 77 I HN 0.358 nan 8.210 nan 0.000 0.415 78 K N 0.847 121.285 120.400 0.064 0.000 2.209 78 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 78 K C 2.023 178.636 176.600 0.022 0.000 1.048 78 K CA 1.145 57.457 56.287 0.041 0.000 0.940 78 K CB -0.139 32.423 32.500 0.104 0.000 0.729 78 K HN 0.282 nan 8.250 nan 0.000 0.451 79 L N 0.400 121.637 121.223 0.024 0.000 2.209 79 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 79 L C 1.999 178.835 176.870 -0.057 0.000 1.094 79 L CA 1.685 56.531 54.840 0.010 0.000 0.790 79 L CB -1.233 40.831 42.059 0.009 0.000 0.932 79 L HN 0.217 nan 8.230 nan 0.000 0.447 80 G N 0.481 109.226 108.800 -0.092 0.000 2.434 80 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 80 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 80 G C 1.637 176.433 174.900 -0.174 0.000 1.202 80 G CA 0.798 45.793 45.100 -0.175 0.000 0.788 80 G HN 0.383 nan 8.290 nan 0.000 0.539 81 I N 1.562 122.040 120.570 -0.154 0.000 2.315 81 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 81 I C 3.125 179.118 176.117 -0.208 0.000 1.125 81 I CA 1.048 62.231 61.300 -0.195 0.000 1.392 81 I CB -0.113 37.764 38.000 -0.204 0.000 1.065 81 I HN 0.276 nan 8.210 nan 0.000 0.424 82 A N 0.335 123.059 122.820 -0.160 0.000 1.975 82 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 82 A C 2.398 179.943 177.584 -0.066 0.000 1.170 82 A CA 0.710 52.672 52.037 -0.125 0.000 0.656 82 A CB -0.256 18.721 19.000 -0.039 0.000 0.821 82 A HN 0.254 nan 8.150 nan 0.000 0.449 83 R N -0.478 119.972 120.500 -0.083 0.000 2.056 83 R HA 0.013 4.353 4.340 -0.000 0.000 0.227 83 R C 2.602 178.862 176.300 -0.067 0.000 1.149 83 R CA 1.143 57.198 56.100 -0.075 0.000 0.937 83 R CB -0.535 29.687 30.300 -0.131 0.000 0.835 83 R HN 0.444 nan 8.270 nan 0.000 0.430 84 A N 1.433 124.182 122.820 -0.117 0.000 1.903 84 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 84 A C 2.097 179.680 177.584 -0.002 0.000 1.191 84 A CA 1.523 53.541 52.037 -0.031 0.000 0.638 84 A CB -0.792 18.186 19.000 -0.037 0.000 0.823 84 A HN 0.271 nan 8.150 nan 0.000 0.451 85 L N -0.391 120.771 121.223 -0.102 0.000 2.270 85 L HA -0.174 4.166 4.340 -0.000 0.000 0.217 85 L C 2.209 179.148 176.870 0.115 0.000 1.107 85 L CA 1.605 56.398 54.840 -0.078 0.000 0.772 85 L CB -0.152 41.851 42.059 -0.093 0.000 0.902 85 L HN 0.238 nan 8.230 nan 0.000 0.439 86 V N -1.906 118.050 119.914 0.069 0.000 2.599 86 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 86 V C 2.262 178.364 176.094 0.013 0.000 1.046 86 V CA 1.065 63.390 62.300 0.042 0.000 1.065 86 V CB -0.396 31.459 31.823 0.054 0.000 0.703 86 V HN 0.438 nan 8.190 nan 0.000 0.464 87 Q N -0.567 119.286 119.800 0.088 0.000 2.096 87 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 87 Q C 2.170 178.278 176.000 0.180 0.000 0.982 87 Q CA 2.404 58.300 55.803 0.155 0.000 0.850 87 Q CB -0.426 28.466 28.738 0.257 0.000 0.901 87 Q HN 0.748 nan 8.270 nan 0.000 0.422 88 Y N 1.692 121.979 120.300 -0.022 0.000 2.014 88 Y HA -0.247 4.303 4.550 -0.000 0.000 0.272 88 Y C 0.738 176.441 175.900 -0.328 0.000 1.164 88 Y CA 1.808 59.637 58.100 -0.451 0.000 1.114 88 Y CB 0.048 38.042 38.460 -0.776 0.000 0.961 88 Y HN 0.055 nan 8.280 nan 0.000 0.489 89 N N 0.291 118.720 118.700 -0.453 0.000 2.617 89 N HA 0.231 4.971 4.740 -0.000 0.000 0.263 89 N C -2.304 172.936 175.510 -0.451 0.000 1.074 89 N CA -2.555 50.113 53.050 -0.636 0.000 0.841 89 N CB 1.442 39.304 38.487 -1.042 0.000 1.221 89 N HN 0.019 nan 8.380 nan 0.000 0.529 90 P HA -0.087 nan 4.420 nan 0.000 0.226 90 P C -0.214 177.052 177.300 -0.057 0.000 1.146 90 P CA 0.989 64.035 63.100 -0.090 0.000 0.773 90 P CB 0.453 32.122 31.700 -0.052 0.000 0.772 91 D N -1.660 118.680 120.400 -0.101 0.000 2.363 91 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 91 D C 1.771 178.167 176.300 0.159 0.000 1.020 91 D CA 0.507 54.511 54.000 0.006 0.000 0.892 91 D CB -0.660 40.137 40.800 -0.004 0.000 0.900 91 D HN 0.376 nan 8.370 nan 0.000 0.531 92 Y N 0.579 120.893 120.300 0.024 0.000 2.263 92 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 92 Y C 2.348 178.261 175.900 0.022 0.000 1.130 92 Y CA 0.143 58.255 58.100 0.021 0.000 1.179 92 Y CB 0.129 38.595 38.460 0.011 0.000 0.998 92 Y HN -0.108 nan 8.280 nan 0.000 0.532 93 R N 0.593 121.205 120.500 0.187 0.000 2.168 93 R HA -0.310 4.030 4.340 -0.000 0.000 0.242 93 R C 2.485 178.844 176.300 0.098 0.000 1.123 93 R CA 1.680 57.850 56.100 0.116 0.000 0.928 93 R CB -1.038 29.308 30.300 0.077 0.000 0.873 93 R HN 0.335 nan 8.270 nan 0.000 0.434 94 A N 0.510 123.383 122.820 0.088 0.000 2.117 94 A HA -0.251 4.069 4.320 -0.000 0.000 0.224 94 A C 1.982 179.605 177.584 0.065 0.000 1.167 94 A CA 1.864 53.942 52.037 0.068 0.000 0.664 94 A CB -0.199 18.840 19.000 0.065 0.000 0.811 94 A HN 0.144 nan 8.150 nan 0.000 0.470 95 K N -2.508 117.938 120.400 0.077 0.000 2.474 95 K HA 0.256 4.576 4.320 -0.000 0.000 0.204 95 K C 1.427 178.070 176.600 0.072 0.000 1.220 95 K CA 0.290 56.611 56.287 0.057 0.000 0.966 95 K CB 0.024 32.544 32.500 0.033 0.000 1.049 95 K HN 0.397 nan 8.250 nan 0.000 0.554 96 L N 1.538 122.816 121.223 0.092 0.000 2.209 96 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 96 L C 1.705 178.682 176.870 0.179 0.000 1.094 96 L CA 1.722 56.644 54.840 0.137 0.000 0.790 96 L CB -0.003 42.120 42.059 0.106 0.000 0.932 96 L HN -0.082 nan 8.230 nan 0.000 0.447 97 K N -0.430 120.036 120.400 0.109 0.000 2.167 97 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 97 K C -0.587 176.034 176.600 0.035 0.000 1.052 97 K CA 1.026 57.356 56.287 0.072 0.000 0.956 97 K CB -0.847 31.684 32.500 0.052 0.000 0.735 97 K HN 0.296 nan 8.250 nan 0.000 0.451 98 P HA -0.125 nan 4.420 nan 0.000 0.225 98 P C 0.649 177.936 177.300 -0.023 0.000 1.148 98 P CA 0.921 64.026 63.100 0.008 0.000 0.779 98 P CB 0.214 31.925 31.700 0.018 0.000 0.780 99 L N -2.847 118.367 121.223 -0.015 0.000 2.529 99 L HA 0.266 4.606 4.340 -0.000 0.000 0.223 99 L C 1.809 178.485 176.870 -0.324 0.000 1.113 99 L CA 1.365 56.115 54.840 -0.150 0.000 0.861 99 L CB -1.601 40.456 42.059 -0.005 0.000 1.012 99 L HN 0.157 nan 8.230 nan 0.000 0.461 100 G N 0.012 108.732 108.800 -0.134 0.000 2.189 100 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.267 100 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.267 100 G C 0.986 175.832 174.900 -0.091 0.000 0.975 100 G CA 0.619 45.649 45.100 -0.117 0.000 0.644 100 G HN 0.347 nan 8.290 nan 0.000 0.537 101 F N 0.193 120.131 119.950 -0.020 0.000 2.304 101 F HA -0.061 4.466 4.527 -0.000 0.000 0.301 101 F C 2.307 178.092 175.800 -0.025 0.000 1.052 101 F CA 1.363 59.347 58.000 -0.026 0.000 1.389 101 F CB -0.117 38.862 39.000 -0.034 0.000 1.081 101 F HN 0.274 nan 8.300 nan 0.000 0.538 102 L N -0.224 121.079 121.223 0.134 0.000 2.737 102 L HA 0.119 4.459 4.340 -0.000 0.000 0.236 102 L C 0.169 177.059 176.870 0.033 0.000 1.219 102 L CA 0.023 54.907 54.840 0.074 0.000 1.021 102 L CB -0.673 41.425 42.059 0.064 0.000 1.291 102 L HN -0.088 nan 8.230 nan 0.000 0.470 103 T N -0.091 114.474 114.554 0.019 0.000 2.855 103 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 103 T C -0.009 174.691 174.700 0.000 0.000 1.007 103 T CA -0.550 61.549 62.100 -0.002 0.000 1.009 103 T CB 2.337 71.191 68.868 -0.024 0.000 0.983 103 T HN 0.001 nan 8.240 nan 0.000 0.455 104 R N 2.748 123.246 120.500 -0.002 0.000 2.233 104 R HA 0.098 4.438 4.340 -0.000 0.000 0.334 104 R C -0.594 175.702 176.300 -0.007 0.000 1.037 104 R CA -0.459 55.640 56.100 -0.002 0.000 0.920 104 R CB 0.295 30.594 30.300 -0.000 0.000 1.137 104 R HN 0.697 nan 8.270 nan 0.000 0.492 105 D N 3.443 123.838 120.400 -0.009 0.000 2.383 105 D HA -0.059 4.581 4.640 -0.000 0.000 0.275 105 D C 0.752 177.046 176.300 -0.010 0.000 1.344 105 D CA 0.244 54.236 54.000 -0.014 0.000 0.984 105 D CB 0.852 41.642 40.800 -0.018 0.000 1.104 105 D HN 0.592 nan 8.370 nan 0.000 0.524 106 A N 5.321 128.135 122.820 -0.010 0.000 2.225 106 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 106 A C 1.204 178.784 177.584 -0.008 0.000 1.164 106 A CA 0.368 52.401 52.037 -0.007 0.000 0.710 106 A CB -0.025 18.970 19.000 -0.007 0.000 0.780 106 A HN 0.550 nan 8.150 nan 0.000 0.473 107 R N 0.022 120.516 120.500 -0.010 0.000 2.458 107 R HA 0.305 4.645 4.340 -0.000 0.000 0.303 107 R C -0.888 175.407 176.300 -0.008 0.000 1.013 107 R CA 0.197 56.291 56.100 -0.011 0.000 1.026 107 R CB 0.270 30.561 30.300 -0.015 0.000 0.948 107 R HN 0.191 nan 8.270 nan 0.000 0.417 108 V N 2.583 122.493 119.914 -0.006 0.000 3.181 108 V HA 0.204 4.324 4.120 -0.000 0.000 0.308 108 V C -0.074 176.018 176.094 -0.004 0.000 1.214 108 V CA -1.109 61.188 62.300 -0.004 0.000 1.053 108 V CB 2.206 34.029 31.823 -0.001 0.000 1.069 108 V HN 0.365 nan 8.190 nan 0.000 0.441 109 V N 1.726 121.639 119.914 -0.002 0.000 2.540 109 V HA 0.047 4.167 4.120 -0.000 0.000 0.297 109 V C 0.565 176.658 176.094 -0.000 0.000 1.024 109 V CA 0.417 62.716 62.300 -0.001 0.000 1.105 109 V CB 0.716 32.540 31.823 0.002 0.000 0.938 109 V HN 0.929 nan 8.190 nan 0.000 0.482 110 E N 6.200 126.399 120.200 -0.002 0.000 2.290 110 E HA 0.153 4.503 4.350 -0.000 0.000 0.277 110 E C 0.630 177.229 176.600 -0.001 0.000 1.035 110 E CA -0.786 55.611 56.400 -0.004 0.000 0.873 110 E CB 0.505 30.200 29.700 -0.007 0.000 1.029 110 E HN 0.572 nan 8.360 nan 0.000 0.419 111 R N 3.653 124.152 120.500 -0.001 0.000 2.705 111 R HA -0.105 4.235 4.340 -0.000 0.000 0.264 111 R C -0.406 175.895 176.300 0.001 0.000 0.988 111 R CA 0.518 56.620 56.100 0.003 0.000 1.103 111 R CB 0.482 30.783 30.300 0.001 0.000 0.950 111 R HN 0.434 nan 8.270 nan 0.000 0.427 112 K N 4.081 124.489 120.400 0.012 0.000 2.244 112 K HA 0.115 4.435 4.320 -0.000 0.000 0.263 112 K C -0.836 175.772 176.600 0.014 0.000 1.103 112 K CA -0.469 55.828 56.287 0.016 0.000 0.966 112 K CB 0.206 32.725 32.500 0.032 0.000 1.429 112 K HN 0.302 nan 8.250 nan 0.000 0.434 113 K N 2.709 123.089 120.400 -0.033 0.000 2.355 113 K HA 0.045 4.365 4.320 -0.000 0.000 0.270 113 K C 0.071 176.623 176.600 -0.081 0.000 1.003 113 K CA -0.097 56.123 56.287 -0.111 0.000 0.957 113 K CB -0.016 32.358 32.500 -0.210 0.000 0.939 113 K HN 0.352 nan 8.250 nan 0.000 0.482 114 Y N -1.001 119.292 120.300 -0.012 0.000 2.300 114 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 114 Y C 1.452 177.332 175.900 -0.034 0.000 1.270 114 Y CA -0.415 57.671 58.100 -0.022 0.000 1.352 114 Y CB 0.519 38.968 38.460 -0.018 0.000 1.286 114 Y HN 0.689 nan 8.280 nan 0.000 0.536 115 G N 0.587 109.472 108.800 0.141 0.000 2.358 115 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 115 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 115 G C 0.215 175.072 174.900 -0.072 0.000 1.073 115 G CA 0.140 45.262 45.100 0.036 0.000 0.635 115 G HN 0.583 nan 8.290 nan 0.000 0.509 116 K N 0.094 120.443 120.400 -0.085 0.000 2.132 116 K HA 0.617 4.937 4.320 -0.000 0.000 0.241 116 K C 0.791 177.340 176.600 -0.084 0.000 1.000 116 K CA -0.781 55.459 56.287 -0.079 0.000 0.911 116 K CB 0.604 33.077 32.500 -0.045 0.000 1.093 116 K HN 0.252 nan 8.250 nan 0.000 0.460 117 H N 0.780 119.855 119.070 0.009 0.000 2.525 117 H HA 0.165 4.721 4.556 -0.000 0.000 0.275 117 H C -0.220 175.112 175.328 0.007 0.000 0.984 117 H CA 0.809 56.863 56.048 0.011 0.000 1.264 117 H CB 0.717 30.481 29.762 0.005 0.000 1.432 117 H HN 0.341 nan 8.280 nan 0.000 0.549 118 K N -0.732 119.738 120.400 0.116 0.000 3.429 118 K HA 0.379 4.699 4.320 -0.000 0.000 0.166 118 K C 0.255 176.872 176.600 0.027 0.000 1.079 118 K CA 0.484 56.809 56.287 0.063 0.000 0.750 118 K CB 1.577 34.110 32.500 0.055 0.000 0.883 118 K HN 0.090 nan 8.250 nan 0.000 0.549 119 A N 0.615 123.440 122.820 0.008 0.000 2.079 119 A HA -0.356 3.964 4.320 -0.000 0.000 0.230 119 A C 1.512 179.083 177.584 -0.021 0.000 0.537 119 A CA 2.103 54.130 52.037 -0.016 0.000 1.134 119 A CB -0.935 18.060 19.000 -0.008 0.000 1.423 119 A HN 0.492 nan 8.150 nan 0.000 0.706 120 R N -2.457 118.042 120.500 -0.003 0.000 2.493 120 R HA 0.187 4.527 4.340 -0.000 0.000 0.177 120 R C 0.885 177.195 176.300 0.016 0.000 0.861 120 R CA -0.144 55.955 56.100 -0.002 0.000 1.083 120 R CB -0.027 30.271 30.300 -0.004 0.000 1.328 120 R HN 0.384 nan 8.270 nan 0.000 0.615 121 R N 3.075 123.594 120.500 0.032 0.000 2.763 121 R HA -0.001 4.339 4.340 -0.000 0.000 0.348 121 R C -1.105 175.250 176.300 0.093 0.000 0.826 121 R CA 0.331 56.464 56.100 0.055 0.000 1.109 121 R CB -0.460 29.876 30.300 0.060 0.000 0.889 121 R HN 0.230 nan 8.270 nan 0.000 0.402 122 A N 8.029 130.891 122.820 0.070 0.000 2.310 122 A HA 0.533 4.853 4.320 -0.000 0.000 0.299 122 A C -2.030 175.632 177.584 0.129 0.000 1.147 122 A CA -1.499 50.579 52.037 0.068 0.000 0.818 122 A CB 0.528 19.555 19.000 0.045 0.000 1.096 122 A HN 0.628 nan 8.150 nan 0.000 0.495 123 P HA 0.108 nan 4.420 nan 0.000 0.268 123 P C -0.635 176.719 177.300 0.091 0.000 1.205 123 P CA 0.018 63.236 63.100 0.197 0.000 0.771 123 P CB 0.633 32.340 31.700 0.011 0.000 0.858 124 Q N 2.550 122.367 119.800 0.028 0.000 2.249 124 Q HA 0.460 4.800 4.340 -0.000 0.000 0.226 124 Q C -0.925 175.022 176.000 -0.088 0.000 0.983 124 Q CA -0.514 55.184 55.803 -0.174 0.000 0.930 124 Q CB 0.658 29.274 28.738 -0.204 0.000 1.193 124 Q HN 0.532 nan 8.270 nan 0.000 0.508 125 Y N -2.144 118.172 120.300 0.026 0.000 2.669 125 Y HA 0.621 5.171 4.550 -0.000 0.000 0.335 125 Y C 0.136 176.045 175.900 0.015 0.000 1.116 125 Y CA -0.635 57.477 58.100 0.020 0.000 1.081 125 Y CB 0.824 39.293 38.460 0.015 0.000 1.297 125 Y HN 0.858 nan 8.280 nan 0.000 0.484 126 S N 0.650 116.512 115.700 0.270 0.000 2.702 126 S HA 0.255 4.725 4.470 -0.000 0.000 0.166 126 S C 0.129 174.847 174.600 0.198 0.000 1.143 126 S CA -0.124 58.175 58.200 0.164 0.000 1.904 126 S CB -0.491 62.769 63.200 0.099 0.000 0.492 126 S HN 0.453 nan 8.310 nan 0.000 0.431 127 K N 2.327 122.797 120.400 0.116 0.000 2.737 127 K HA 0.332 4.652 4.320 -0.000 0.000 0.251 127 K C 0.410 177.038 176.600 0.046 0.000 1.280 127 K CA -0.190 56.145 56.287 0.080 0.000 1.219 127 K CB -0.550 31.976 32.500 0.044 0.000 1.587 127 K HN 0.461 nan 8.250 nan 0.000 0.279 128 R N 0.000 120.529 120.500 0.049 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.016 56.100 -0.141 0.000 0.921 128 R CB 0.000 29.974 30.300 -0.544 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535