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 1hnw_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 0.000 176.525 176.600 -0.124 0.000 1.382 2 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 2 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 3 Q N -0.813 118.783 119.800 -0.341 0.000 2.522 3 Q HA 0.512 4.852 4.340 -0.000 0.000 0.285 3 Q C -1.903 173.750 176.000 -0.579 0.000 0.982 3 Q CA -0.579 55.069 55.803 -0.259 0.000 0.805 3 Q CB 1.997 30.648 28.738 -0.144 0.000 1.457 3 Q HN 0.098 nan 8.270 nan 0.000 0.394 4 Y N 0.091 120.562 120.300 0.285 0.000 2.524 4 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 4 Y C -1.128 175.042 175.900 0.449 0.000 1.005 4 Y CA -0.639 57.661 58.100 0.333 0.000 1.025 4 Y CB 1.829 40.499 38.460 0.350 0.000 1.275 4 Y HN 0.647 nan 8.280 nan 0.000 0.460 5 Y N -0.123 120.394 120.300 0.362 0.000 2.753 5 Y HA 0.889 5.439 4.550 -0.000 0.000 0.324 5 Y C -0.187 175.789 175.900 0.126 0.000 1.147 5 Y CA -1.166 57.089 58.100 0.258 0.000 1.173 5 Y CB 2.616 41.242 38.460 0.277 0.000 1.361 5 Y HN 0.742 nan 8.280 nan 0.000 0.545 6 G N 0.997 109.308 108.800 -0.814 0.000 2.270 6 G HA2 0.248 4.208 3.960 -0.000 0.000 0.295 6 G HA3 0.248 4.208 3.960 -0.000 0.000 0.295 6 G C -0.927 173.438 174.900 -0.893 0.000 1.732 6 G CA -0.231 44.477 45.100 -0.653 0.000 0.909 6 G HN 0.627 nan 8.290 nan 0.000 0.730 7 T N 0.606 114.744 114.554 -0.693 0.000 3.127 7 T HA 0.562 4.912 4.350 -0.000 0.000 0.207 7 T C 1.296 175.877 174.700 -0.199 0.000 0.912 7 T CA 1.468 63.323 62.100 -0.407 0.000 2.256 7 T CB -0.545 68.190 68.868 -0.221 0.000 1.591 7 T HN 2.407 nan 8.240 nan 0.000 0.397 8 G N 1.191 109.920 108.800 -0.119 0.000 3.373 8 G HA2 0.052 4.012 3.960 -0.000 0.000 0.685 8 G HA3 0.052 4.012 3.960 -0.000 0.000 0.685 8 G C -0.921 173.964 174.900 -0.024 0.000 1.166 8 G CA -0.914 44.149 45.100 -0.061 0.000 1.063 8 G HN 0.489 nan 8.290 nan 0.000 0.481 9 R N 0.434 120.928 120.500 -0.010 0.000 2.686 9 R HA 0.835 5.175 4.340 -0.000 0.000 0.283 9 R C -0.297 176.010 176.300 0.011 0.000 0.978 9 R CA -1.129 54.974 56.100 0.005 0.000 0.897 9 R CB 2.138 32.441 30.300 0.004 0.000 1.192 9 R HN 0.584 nan 8.270 nan 0.000 0.457 10 R N 1.487 121.997 120.500 0.017 0.000 2.515 10 R HA 0.149 4.489 4.340 -0.000 0.000 0.278 10 R C -1.262 175.046 176.300 0.014 0.000 1.107 10 R CA -0.827 55.282 56.100 0.015 0.000 0.945 10 R CB 0.815 31.126 30.300 0.019 0.000 1.219 10 R HN 0.590 nan 8.270 nan 0.000 0.434 11 K N 3.459 123.864 120.400 0.008 0.000 3.177 11 K HA -0.302 4.018 4.320 -0.000 0.000 0.266 11 K C -0.791 175.816 176.600 0.012 0.000 0.937 11 K CA 1.756 58.047 56.287 0.007 0.000 0.702 11 K CB -0.900 31.601 32.500 0.002 0.000 1.365 11 K HN 0.928 nan 8.250 nan 0.000 0.466 12 E N -2.776 117.433 120.200 0.015 0.000 2.468 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.264 12 E C -1.232 175.384 176.600 0.027 0.000 1.069 12 E CA 0.638 57.049 56.400 0.019 0.000 0.768 12 E CB -1.350 28.360 29.700 0.018 0.000 1.332 12 E HN 0.618 nan 8.360 nan 0.000 0.398 13 A N 0.412 123.249 122.820 0.029 0.000 2.408 13 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 13 A C -0.502 177.103 177.584 0.036 0.000 1.040 13 A CA -0.371 51.690 52.037 0.041 0.000 0.707 13 A CB 1.853 20.884 19.000 0.052 0.000 1.235 13 A HN 0.144 nan 8.150 nan 0.000 0.418 14 V N 0.758 120.694 119.914 0.036 0.000 2.630 14 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 14 V C 0.404 176.511 176.094 0.021 0.000 1.046 14 V CA -0.158 62.157 62.300 0.025 0.000 0.934 14 V CB 1.679 33.518 31.823 0.026 0.000 1.003 14 V HN 1.497 nan 8.190 nan 0.000 0.451 15 A N 3.951 126.772 122.820 0.001 0.000 2.414 15 A HA 0.656 4.976 4.320 -0.000 0.000 0.286 15 A C -0.389 177.162 177.584 -0.055 0.000 1.073 15 A CA -0.781 51.244 52.037 -0.020 0.000 0.727 15 A CB 1.001 20.000 19.000 -0.002 0.000 1.215 15 A HN 0.794 nan 8.150 nan 0.000 0.430 16 R N 1.804 122.254 120.500 -0.083 0.000 2.210 16 R HA 0.422 4.762 4.340 -0.000 0.000 0.338 16 R C -0.969 175.150 176.300 -0.301 0.000 1.062 16 R CA -0.280 55.745 56.100 -0.126 0.000 0.902 16 R CB 1.155 31.307 30.300 -0.246 0.000 1.050 16 R HN 0.379 nan 8.270 nan 0.000 0.461 17 V N 5.725 125.522 119.914 -0.195 0.000 2.328 17 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 17 V C -0.479 175.583 176.094 -0.053 0.000 1.021 17 V CA -0.443 61.757 62.300 -0.168 0.000 0.838 17 V CB 0.749 32.507 31.823 -0.108 0.000 0.999 17 V HN 0.604 nan 8.190 nan 0.000 0.447 18 F N 5.607 125.696 119.950 0.233 0.000 2.347 18 F HA 0.522 5.049 4.527 -0.000 0.000 0.366 18 F C 0.214 176.151 175.800 0.228 0.000 1.107 18 F CA -0.587 57.568 58.000 0.259 0.000 1.058 18 F CB 1.143 40.292 39.000 0.249 0.000 1.236 18 F HN 0.206 nan 8.300 nan 0.000 0.456 19 L N 4.455 125.950 121.223 0.453 0.000 2.379 19 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 19 L C -0.283 176.894 176.870 0.511 0.000 1.084 19 L CA -0.719 54.375 54.840 0.423 0.000 0.802 19 L CB 1.665 43.923 42.059 0.332 0.000 1.175 19 L HN 0.629 nan 8.230 nan 0.000 0.448 20 R N 1.895 122.669 120.500 0.457 0.000 2.604 20 R HA 0.347 4.687 4.340 -0.000 0.000 0.270 20 R C -2.775 173.571 176.300 0.076 0.000 1.052 20 R CA -1.767 54.497 56.100 0.274 0.000 0.902 20 R CB 1.925 32.322 30.300 0.162 0.000 1.233 20 R HN 0.267 nan 8.270 nan 0.000 0.455 21 P HA 0.250 nan 4.420 nan 0.000 0.276 21 P C -0.448 176.767 177.300 -0.141 0.000 1.253 21 P CA 0.060 62.944 63.100 -0.359 0.000 0.766 21 P CB 1.254 32.769 31.700 -0.310 0.000 0.845 22 G N 2.343 111.076 108.800 -0.111 0.000 2.435 22 G HA2 0.014 3.974 3.960 -0.000 0.000 0.296 22 G HA3 0.014 3.974 3.960 -0.000 0.000 0.296 22 G C 0.543 175.436 174.900 -0.013 0.000 1.240 22 G CA -0.349 44.729 45.100 -0.038 0.000 0.872 22 G HN 0.411 nan 8.290 nan 0.000 0.480 23 N N -0.627 118.077 118.700 0.007 0.000 2.005 23 N HA 0.067 4.807 4.740 -0.000 0.000 0.199 23 N C 1.512 177.039 175.510 0.027 0.000 1.054 23 N CA 2.747 55.806 53.050 0.016 0.000 0.864 23 N CB -0.117 38.383 38.487 0.021 0.000 1.063 23 N HN 1.545 nan 8.380 nan 0.000 0.428 24 G N 0.100 108.924 108.800 0.039 0.000 2.789 24 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 24 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 24 G C -0.434 174.484 174.900 0.031 0.000 0.980 24 G CA 0.015 45.141 45.100 0.043 0.000 0.848 24 G HN 0.631 nan 8.290 nan 0.000 0.591 25 K N -0.041 120.381 120.400 0.037 0.000 2.118 25 K HA 0.772 5.092 4.320 -0.000 0.000 0.240 25 K C -0.565 176.042 176.600 0.012 0.000 1.035 25 K CA -0.596 55.713 56.287 0.037 0.000 0.899 25 K CB 1.773 34.303 32.500 0.050 0.000 1.085 25 K HN 0.214 nan 8.250 nan 0.000 0.498 26 V N 0.656 120.575 119.914 0.009 0.000 2.668 26 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 26 V C -0.976 175.127 176.094 0.015 0.000 1.071 26 V CA -0.902 61.373 62.300 -0.043 0.000 0.894 26 V CB 1.936 33.605 31.823 -0.257 0.000 1.008 26 V HN 0.921 nan 8.190 nan 0.000 0.425 27 T N 3.709 118.277 114.554 0.024 0.000 3.355 27 T HA 0.269 4.619 4.350 -0.000 0.000 0.376 27 T C -0.019 174.598 174.700 -0.138 0.000 1.683 27 T CA -0.172 61.946 62.100 0.029 0.000 1.269 27 T CB 0.404 69.396 68.868 0.206 0.000 1.158 27 T HN 0.381 nan 8.240 nan 0.000 0.703 28 V N 4.002 123.814 119.914 -0.169 0.000 2.397 28 V HA 0.139 4.259 4.120 -0.000 0.000 0.262 28 V C 0.743 176.582 176.094 -0.425 0.000 1.047 28 V CA -0.481 61.627 62.300 -0.321 0.000 1.003 28 V CB -0.470 31.166 31.823 -0.313 0.000 1.037 28 V HN 0.860 nan 8.190 nan 0.000 0.480 29 N N 4.692 123.146 118.700 -0.411 0.000 2.735 29 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 29 N C 1.032 176.433 175.510 -0.183 0.000 1.083 29 N CA 1.679 54.531 53.050 -0.330 0.000 0.703 29 N CB -1.083 37.090 38.487 -0.523 0.000 1.005 29 N HN 1.256 nan 8.380 nan 0.000 0.550 30 G N -1.180 107.570 108.800 -0.083 0.000 5.353 30 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.283 30 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.283 30 G C -0.059 174.830 174.900 -0.018 0.000 1.457 30 G CA 0.310 45.412 45.100 0.002 0.000 0.951 30 G HN 0.547 nan 8.290 nan 0.000 0.731 31 Q N 1.908 121.683 119.800 -0.042 0.000 2.375 31 Q HA 0.137 4.476 4.340 -0.000 0.000 0.344 31 Q C 0.143 176.141 176.000 -0.003 0.000 1.169 31 Q CA 0.771 56.571 55.803 -0.006 0.000 1.035 31 Q CB 0.332 29.088 28.738 0.029 0.000 1.222 31 Q HN 0.616 nan 8.270 nan 0.000 0.412 32 D N 0.473 120.894 120.400 0.035 0.000 2.372 32 D HA -0.059 4.581 4.640 -0.000 0.000 0.243 32 D C 0.620 176.974 176.300 0.090 0.000 1.121 32 D CA -0.119 53.921 54.000 0.066 0.000 0.898 32 D CB 0.585 41.429 40.800 0.073 0.000 1.202 32 D HN 0.415 nan 8.370 nan 0.000 0.428 33 F N 3.864 123.768 119.950 -0.075 0.000 2.037 33 F HA -0.305 4.222 4.527 -0.000 0.000 0.296 33 F C 1.570 177.337 175.800 -0.053 0.000 1.132 33 F CA 1.714 59.642 58.000 -0.119 0.000 1.211 33 F CB -0.599 38.381 39.000 -0.035 0.000 0.951 33 F HN 0.444 nan 8.300 nan 0.000 0.503 34 N N 0.752 119.462 118.700 0.017 0.000 2.523 34 N HA -0.062 4.678 4.740 -0.000 0.000 0.208 34 N C 0.951 176.449 175.510 -0.020 0.000 1.313 34 N CA 0.727 53.733 53.050 -0.074 0.000 0.853 34 N CB 0.135 38.633 38.487 0.018 0.000 1.090 34 N HN 0.508 nan 8.380 nan 0.000 0.463 35 E N -0.903 119.292 120.200 -0.010 0.000 2.502 35 E HA 0.033 4.383 4.350 -0.000 0.000 0.206 35 E C 1.188 177.819 176.600 0.052 0.000 0.821 35 E CA -0.070 56.346 56.400 0.025 0.000 1.354 35 E CB -0.279 29.446 29.700 0.042 0.000 1.336 35 E HN 0.182 nan 8.360 nan 0.000 0.675 36 Y N 0.143 120.353 120.300 -0.150 0.000 2.263 36 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 36 Y C 0.598 176.506 175.900 0.013 0.000 1.130 36 Y CA 1.178 59.179 58.100 -0.164 0.000 1.179 36 Y CB 0.105 38.325 38.460 -0.399 0.000 0.998 36 Y HN -0.020 nan 8.280 nan 0.000 0.532 37 F N 1.384 121.261 119.950 -0.121 0.000 2.980 37 F HA 0.172 4.699 4.527 -0.000 0.000 0.299 37 F C 0.792 176.470 175.800 -0.203 0.000 1.211 37 F CA -0.680 57.169 58.000 -0.253 0.000 1.328 37 F CB -0.045 38.733 39.000 -0.370 0.000 1.154 37 F HN -0.115 nan 8.300 nan 0.000 0.528 38 Q N 1.857 121.672 119.800 0.026 0.000 2.388 38 Q HA 0.130 4.470 4.340 -0.000 0.000 0.246 38 Q C 0.654 176.640 176.000 -0.022 0.000 1.246 38 Q CA 0.259 56.059 55.803 -0.005 0.000 0.895 38 Q CB 0.363 29.099 28.738 -0.003 0.000 1.510 38 Q HN 0.781 nan 8.270 nan 0.000 0.503 39 G N 3.979 112.760 108.800 -0.032 0.000 2.520 39 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.264 39 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.264 39 G C -0.388 174.473 174.900 -0.065 0.000 1.140 39 G CA -0.160 44.915 45.100 -0.043 0.000 1.012 39 G HN 0.535 nan 8.290 nan 0.000 0.511 40 L N 0.705 121.874 121.223 -0.089 0.000 2.492 40 L HA 0.236 4.576 4.340 -0.000 0.000 0.258 40 L C 1.829 178.625 176.870 -0.123 0.000 1.028 40 L CA -1.246 53.516 54.840 -0.130 0.000 0.900 40 L CB 1.402 43.329 42.059 -0.220 0.000 1.191 40 L HN 0.033 nan 8.230 nan 0.000 0.459 41 V N 1.024 120.887 119.914 -0.086 0.000 2.357 41 V HA -0.365 3.755 4.120 -0.000 0.000 0.257 41 V C 2.568 178.620 176.094 -0.071 0.000 1.082 41 V CA 1.996 64.257 62.300 -0.065 0.000 1.078 41 V CB -0.826 30.968 31.823 -0.050 0.000 0.663 41 V HN 0.783 nan 8.190 nan 0.000 0.455 42 R N -0.074 120.365 120.500 -0.102 0.000 2.070 42 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 42 R C 2.513 178.754 176.300 -0.098 0.000 1.137 42 R CA 1.534 57.575 56.100 -0.100 0.000 0.945 42 R CB -1.063 29.156 30.300 -0.135 0.000 0.845 42 R HN 0.546 nan 8.270 nan 0.000 0.430 43 A N 1.226 123.930 122.820 -0.193 0.000 1.827 43 A HA -0.338 3.982 4.320 -0.000 0.000 0.262 43 A C 2.342 179.967 177.584 0.069 0.000 2.408 43 A CA 3.191 55.120 52.037 -0.180 0.000 0.827 43 A CB -1.480 17.382 19.000 -0.230 0.000 0.840 43 A HN 0.188 nan 8.150 nan 0.000 0.513 44 V N -0.453 119.503 119.914 0.069 0.000 2.353 44 V HA -0.388 3.732 4.120 -0.000 0.000 0.260 44 V C 2.929 179.128 176.094 0.174 0.000 1.091 44 V CA 2.946 65.341 62.300 0.157 0.000 1.088 44 V CB -1.752 30.122 31.823 0.084 0.000 0.672 44 V HN 0.893 nan 8.190 nan 0.000 0.455 45 A N 0.098 122.989 122.820 0.118 0.000 1.892 45 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 45 A C 2.508 180.183 177.584 0.152 0.000 1.188 45 A CA 2.674 54.781 52.037 0.117 0.000 0.631 45 A CB -1.035 18.008 19.000 0.071 0.000 0.822 45 A HN 0.770 nan 8.150 nan 0.000 0.447 46 A N -0.414 122.528 122.820 0.203 0.000 1.971 46 A HA -0.154 4.166 4.320 -0.000 0.000 0.222 46 A C 1.962 179.593 177.584 0.079 0.000 1.182 46 A CA 1.827 53.985 52.037 0.202 0.000 0.649 46 A CB -0.657 18.583 19.000 0.400 0.000 0.818 46 A HN 0.569 nan 8.150 nan 0.000 0.458 47 L N -1.415 119.857 121.223 0.081 0.000 2.592 47 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 47 L C 2.029 178.853 176.870 -0.077 0.000 1.127 47 L CA 0.369 55.178 54.840 -0.052 0.000 0.884 47 L CB -0.263 41.772 42.059 -0.040 0.000 1.065 47 L HN 0.242 nan 8.230 nan 0.000 0.457 48 E N 1.744 121.933 120.200 -0.020 0.000 2.171 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 48 E C -0.600 175.833 176.600 -0.278 0.000 0.997 48 E CA 1.510 57.895 56.400 -0.024 0.000 0.810 48 E CB -0.851 28.948 29.700 0.164 0.000 0.738 48 E HN 0.331 nan 8.360 nan 0.000 0.467 49 P HA -0.104 nan 4.420 nan 0.000 0.230 49 P C 1.181 178.168 177.300 -0.521 0.000 1.158 49 P CA 0.872 63.408 63.100 -0.940 0.000 0.769 49 P CB 0.123 31.289 31.700 -0.890 0.000 0.807 50 L N -0.212 120.803 121.223 -0.347 0.000 2.049 50 L HA 0.015 4.355 4.340 -0.000 0.000 0.203 50 L C 2.856 179.594 176.870 -0.219 0.000 1.074 50 L CA 1.176 55.849 54.840 -0.280 0.000 0.749 50 L CB -0.686 41.249 42.059 -0.208 0.000 0.907 50 L HN -0.169 nan 8.230 nan 0.000 0.439 51 R N 0.297 120.703 120.500 -0.156 0.000 2.241 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 51 R C 2.273 178.502 176.300 -0.119 0.000 1.101 51 R CA 0.817 56.858 56.100 -0.099 0.000 0.995 51 R CB -0.534 29.739 30.300 -0.045 0.000 0.870 51 R HN 0.359 nan 8.270 nan 0.000 0.463 52 A N 1.250 123.957 122.820 -0.188 0.000 1.849 52 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 52 A C 2.061 179.529 177.584 -0.193 0.000 1.202 52 A CA 2.147 54.078 52.037 -0.177 0.000 0.629 52 A CB -0.458 18.363 19.000 -0.298 0.000 0.834 52 A HN 0.210 nan 8.150 nan 0.000 0.447 53 V N -3.077 116.652 119.914 -0.308 0.000 3.444 53 V HA 0.219 4.339 4.120 -0.000 0.000 0.308 53 V C -0.533 175.434 176.094 -0.212 0.000 1.371 53 V CA 0.110 62.200 62.300 -0.350 0.000 1.141 53 V CB -0.945 30.399 31.823 -0.798 0.000 1.037 53 V HN 0.535 nan 8.190 nan 0.000 0.433 54 D N 0.781 121.091 120.400 -0.149 0.000 3.585 54 D HA -0.097 4.543 4.640 -0.000 0.000 0.251 54 D C 0.333 176.610 176.300 -0.038 0.000 1.065 54 D CA 1.031 54.987 54.000 -0.073 0.000 1.048 54 D CB -0.801 39.975 40.800 -0.040 0.000 0.952 54 D HN 0.692 nan 8.370 nan 0.000 0.421 55 A N 0.729 123.522 122.820 -0.045 0.000 3.426 55 A HA 0.823 5.143 4.320 -0.000 0.000 0.185 55 A C 1.474 179.082 177.584 0.039 0.000 1.057 55 A CA 0.465 52.526 52.037 0.040 0.000 1.261 55 A CB 0.048 19.017 19.000 -0.053 0.000 1.676 55 A HN 0.629 nan 8.150 nan 0.000 0.658 56 L N -1.973 119.274 121.223 0.040 0.000 3.572 56 L HA -0.301 4.039 4.340 -0.000 0.000 0.053 56 L C 1.509 178.415 176.870 0.059 0.000 4.349 56 L CA 1.761 56.618 54.840 0.028 0.000 0.629 56 L CB -1.361 40.696 42.059 -0.004 0.000 3.504 56 L HN 1.020 nan 8.230 nan 0.000 0.812 57 G N -0.981 107.845 108.800 0.043 0.000 3.262 57 G HA2 0.016 3.976 3.960 -0.000 0.000 0.222 57 G HA3 0.016 3.976 3.960 -0.000 0.000 0.222 57 G C 1.116 176.036 174.900 0.033 0.000 1.269 57 G CA 0.542 45.663 45.100 0.035 0.000 1.032 57 G HN 0.364 nan 8.290 nan 0.000 0.502 58 R N -1.457 119.081 120.500 0.062 0.000 2.562 58 R HA 0.280 4.620 4.340 -0.000 0.000 0.191 58 R C -0.231 176.028 176.300 -0.068 0.000 0.835 58 R CA 0.048 56.156 56.100 0.013 0.000 1.036 58 R CB 0.193 30.537 30.300 0.072 0.000 1.437 58 R HN 0.264 nan 8.270 nan 0.000 0.654 59 F N 0.464 120.372 119.950 -0.070 0.000 2.450 59 F HA 0.416 4.943 4.527 -0.000 0.000 0.361 59 F C 0.675 176.455 175.800 -0.034 0.000 1.092 59 F CA -0.280 57.679 58.000 -0.067 0.000 1.105 59 F CB 0.702 39.636 39.000 -0.110 0.000 1.458 59 F HN -0.185 nan 8.300 nan 0.000 0.496 60 D N -1.126 119.423 120.400 0.248 0.000 2.652 60 D HA 0.710 5.350 4.640 -0.000 0.000 0.285 60 D C -1.884 174.510 176.300 0.158 0.000 1.173 60 D CA -0.479 53.605 54.000 0.139 0.000 0.981 60 D CB 2.411 43.274 40.800 0.104 0.000 1.440 60 D HN 0.598 nan 8.370 nan 0.000 0.485 61 A N 1.180 124.068 122.820 0.114 0.000 2.500 61 A HA 0.415 4.735 4.320 -0.000 0.000 0.291 61 A C -2.059 175.612 177.584 0.145 0.000 1.048 61 A CA -0.615 51.493 52.037 0.117 0.000 0.791 61 A CB 0.515 19.511 19.000 -0.008 0.000 1.309 61 A HN 0.408 nan 8.150 nan 0.000 0.397 62 Y N 3.055 123.428 120.300 0.121 0.000 2.330 62 Y HA 0.802 5.352 4.550 -0.000 0.000 0.336 62 Y C -0.722 175.254 175.900 0.127 0.000 1.036 62 Y CA -1.022 57.155 58.100 0.127 0.000 1.125 62 Y CB 0.881 39.454 38.460 0.188 0.000 1.194 62 Y HN 0.573 nan 8.280 nan 0.000 0.469 63 I N 5.301 125.478 120.570 -0.655 0.000 2.607 63 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 63 I C -0.767 175.001 176.117 -0.581 0.000 1.129 63 I CA -0.676 60.316 61.300 -0.513 0.000 1.042 63 I CB 2.554 40.390 38.000 -0.272 0.000 1.242 63 I HN 0.514 nan 8.210 nan 0.000 0.421 64 T N 4.948 119.264 114.554 -0.398 0.000 2.824 64 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 64 T C -0.832 173.773 174.700 -0.158 0.000 0.995 64 T CA -0.464 61.485 62.100 -0.252 0.000 1.009 64 T CB 1.959 70.760 68.868 -0.111 0.000 0.955 64 T HN 0.238 nan 8.240 nan 0.000 0.452 65 V N 4.314 124.149 119.914 -0.131 0.000 2.686 65 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 65 V C -0.688 175.412 176.094 0.011 0.000 1.065 65 V CA -0.645 61.633 62.300 -0.036 0.000 0.894 65 V CB 1.895 33.723 31.823 0.007 0.000 1.004 65 V HN 0.752 nan 8.190 nan 0.000 0.424 66 R N 3.668 124.194 120.500 0.044 0.000 2.594 66 R HA 0.602 4.942 4.340 -0.000 0.000 0.265 66 R C -0.513 175.824 176.300 0.061 0.000 1.070 66 R CA 0.185 56.320 56.100 0.057 0.000 0.909 66 R CB 2.047 32.369 30.300 0.037 0.000 1.243 66 R HN 1.422 nan 8.270 nan 0.000 0.455 67 G N 1.374 110.215 108.800 0.067 0.000 3.383 67 G HA2 0.309 4.269 3.960 -0.000 0.000 0.685 67 G HA3 0.309 4.269 3.960 -0.000 0.000 0.685 67 G C 0.147 175.081 174.900 0.058 0.000 1.104 67 G CA -0.144 44.989 45.100 0.055 0.000 0.957 67 G HN 1.317 nan 8.290 nan 0.000 0.461 68 G N 0.463 109.294 108.800 0.051 0.000 2.456 68 G HA2 0.616 4.576 3.960 -0.000 0.000 0.204 68 G HA3 0.616 4.576 3.960 -0.000 0.000 0.204 68 G C 0.697 175.621 174.900 0.041 0.000 1.193 68 G CA 0.910 46.035 45.100 0.042 0.000 1.220 68 G HN 2.719 nan 8.290 nan 0.000 0.565 69 G N -0.901 107.919 108.800 0.033 0.000 2.612 69 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 69 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 69 G C 0.479 175.384 174.900 0.008 0.000 1.336 69 G CA 0.478 45.585 45.100 0.013 0.000 0.953 69 G HN 0.687 nan 8.290 nan 0.000 0.482 70 K N 0.447 120.831 120.400 -0.025 0.000 2.173 70 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 70 K C 2.652 179.139 176.600 -0.189 0.000 1.046 70 K CA 1.771 58.015 56.287 -0.072 0.000 0.929 70 K CB -0.043 32.346 32.500 -0.185 0.000 0.720 70 K HN 0.398 nan 8.250 nan 0.000 0.453 71 S N 0.252 115.856 115.700 -0.160 0.000 2.348 71 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 71 S C 2.147 176.690 174.600 -0.095 0.000 1.033 71 S CA 1.613 59.716 58.200 -0.161 0.000 1.010 71 S CB -0.495 62.639 63.200 -0.110 0.000 0.891 71 S HN 0.492 nan 8.310 nan 0.000 0.442 72 G N 0.543 109.319 108.800 -0.040 0.000 2.418 72 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 72 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 72 G C 1.445 176.365 174.900 0.033 0.000 1.158 72 G CA 0.761 45.859 45.100 -0.003 0.000 0.771 72 G HN 0.656 nan 8.290 nan 0.000 0.545 73 Q N -0.115 119.728 119.800 0.071 0.000 2.135 73 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 73 Q C 2.543 178.655 176.000 0.187 0.000 0.981 73 Q CA 0.933 56.836 55.803 0.166 0.000 0.856 73 Q CB -0.247 28.675 28.738 0.306 0.000 0.902 73 Q HN 0.521 nan 8.270 nan 0.000 0.425 74 I N 1.096 121.700 120.570 0.057 0.000 2.264 74 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 74 I C 1.725 177.890 176.117 0.081 0.000 1.111 74 I CA 1.077 62.389 61.300 0.020 0.000 1.382 74 I CB -0.213 37.641 38.000 -0.244 0.000 1.060 74 I HN 0.190 nan 8.210 nan 0.000 0.418 75 D N 0.774 121.199 120.400 0.043 0.000 2.120 75 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 75 D C 2.294 178.630 176.300 0.060 0.000 0.972 75 D CA 1.403 55.434 54.000 0.050 0.000 0.837 75 D CB -0.084 40.731 40.800 0.025 0.000 0.989 75 D HN 0.290 nan 8.370 nan 0.000 0.469 76 A N 1.543 124.398 122.820 0.058 0.000 1.873 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 76 A C 2.396 180.004 177.584 0.039 0.000 1.193 76 A CA 1.192 53.256 52.037 0.044 0.000 0.629 76 A CB -0.970 18.060 19.000 0.050 0.000 0.826 76 A HN 0.196 nan 8.150 nan 0.000 0.447 77 I N -0.518 120.098 120.570 0.078 0.000 2.151 77 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 77 I C 2.630 178.763 176.117 0.026 0.000 1.080 77 I CA 1.918 63.258 61.300 0.066 0.000 1.339 77 I CB -0.292 37.815 38.000 0.179 0.000 1.039 77 I HN 0.339 nan 8.210 nan 0.000 0.409 78 K N 0.824 121.260 120.400 0.060 0.000 2.211 78 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 78 K C 2.051 178.660 176.600 0.015 0.000 1.047 78 K CA 1.193 57.504 56.287 0.040 0.000 0.935 78 K CB -0.175 32.388 32.500 0.104 0.000 0.728 78 K HN 0.282 nan 8.250 nan 0.000 0.452 79 L N 0.307 121.543 121.223 0.021 0.000 2.131 79 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 79 L C 2.067 178.906 176.870 -0.051 0.000 1.087 79 L CA 1.801 56.646 54.840 0.008 0.000 0.767 79 L CB -1.344 40.720 42.059 0.009 0.000 0.917 79 L HN 0.211 nan 8.230 nan 0.000 0.441 80 G N 0.620 109.374 108.800 -0.076 0.000 2.453 80 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 80 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 80 G C 1.662 176.485 174.900 -0.128 0.000 1.201 80 G CA 1.002 46.023 45.100 -0.132 0.000 0.784 80 G HN 0.394 nan 8.290 nan 0.000 0.545 81 I N 1.641 122.136 120.570 -0.125 0.000 2.185 81 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 81 I C 3.300 179.306 176.117 -0.186 0.000 1.088 81 I CA 1.192 62.393 61.300 -0.166 0.000 1.347 81 I CB -0.277 37.609 38.000 -0.190 0.000 1.041 81 I HN 0.272 nan 8.210 nan 0.000 0.415 82 A N 0.642 123.360 122.820 -0.169 0.000 1.902 82 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 82 A C 2.409 179.947 177.584 -0.078 0.000 1.181 82 A CA 1.585 53.527 52.037 -0.158 0.000 0.623 82 A CB -0.525 18.423 19.000 -0.087 0.000 0.818 82 A HN 0.322 nan 8.150 nan 0.000 0.443 83 R N -0.709 119.748 120.500 -0.071 0.000 2.062 83 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 83 R C 2.607 178.884 176.300 -0.038 0.000 1.136 83 R CA 1.158 57.225 56.100 -0.054 0.000 0.948 83 R CB -0.562 29.680 30.300 -0.097 0.000 0.845 83 R HN 0.492 nan 8.270 nan 0.000 0.430 84 A N 1.411 124.198 122.820 -0.055 0.000 1.881 84 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 84 A C 2.074 179.659 177.584 0.001 0.000 1.215 84 A CA 1.685 53.735 52.037 0.021 0.000 0.648 84 A CB -0.863 18.152 19.000 0.026 0.000 0.832 84 A HN 0.193 nan 8.150 nan 0.000 0.455 85 L N -0.735 120.431 121.223 -0.096 0.000 2.197 85 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 85 L C 2.346 179.260 176.870 0.073 0.000 1.095 85 L CA 1.503 56.317 54.840 -0.043 0.000 0.764 85 L CB -0.415 41.657 42.059 0.021 0.000 0.897 85 L HN 0.261 nan 8.230 nan 0.000 0.436 86 V N -2.012 117.931 119.914 0.049 0.000 2.725 86 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 86 V C 2.291 178.382 176.094 -0.005 0.000 1.058 86 V CA 0.860 63.169 62.300 0.016 0.000 1.080 86 V CB -0.125 31.726 31.823 0.046 0.000 0.713 86 V HN 0.442 nan 8.190 nan 0.000 0.465 87 Q N -0.695 119.138 119.800 0.056 0.000 2.020 87 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 87 Q C 2.169 178.243 176.000 0.125 0.000 0.982 87 Q CA 2.371 58.243 55.803 0.115 0.000 0.838 87 Q CB -0.360 28.504 28.738 0.209 0.000 0.899 87 Q HN 0.742 nan 8.270 nan 0.000 0.423 88 Y N 1.841 122.114 120.300 -0.045 0.000 1.956 88 Y HA -0.277 4.273 4.550 -0.000 0.000 0.258 88 Y C 0.791 176.519 175.900 -0.287 0.000 1.152 88 Y CA 1.943 59.781 58.100 -0.436 0.000 1.093 88 Y CB -0.121 37.852 38.460 -0.812 0.000 0.945 88 Y HN 0.075 nan 8.280 nan 0.000 0.488 89 N N 0.792 119.243 118.700 -0.414 0.000 2.569 89 N HA 0.231 4.971 4.740 -0.000 0.000 0.254 89 N C -2.162 173.100 175.510 -0.413 0.000 1.004 89 N CA -2.720 49.986 53.050 -0.573 0.000 0.904 89 N CB 1.519 39.526 38.487 -0.799 0.000 1.165 89 N HN 0.093 nan 8.380 nan 0.000 0.513 90 P HA -0.109 nan 4.420 nan 0.000 0.219 90 P C -0.063 177.206 177.300 -0.051 0.000 1.146 90 P CA 1.074 64.119 63.100 -0.092 0.000 0.808 90 P CB 0.392 32.059 31.700 -0.055 0.000 0.779 91 D N -1.365 118.986 120.400 -0.082 0.000 2.411 91 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 91 D C 1.717 178.134 176.300 0.195 0.000 0.988 91 D CA 0.731 54.747 54.000 0.027 0.000 0.938 91 D CB -0.824 39.986 40.800 0.017 0.000 0.883 91 D HN 0.436 nan 8.370 nan 0.000 0.525 92 Y N 0.318 120.632 120.300 0.023 0.000 2.286 92 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 92 Y C 2.340 178.249 175.900 0.016 0.000 1.124 92 Y CA -0.038 58.072 58.100 0.016 0.000 1.178 92 Y CB 0.140 38.600 38.460 0.000 0.000 1.010 92 Y HN -0.102 nan 8.280 nan 0.000 0.536 93 R N 0.610 121.218 120.500 0.180 0.000 2.159 93 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 93 R C 2.468 178.824 176.300 0.094 0.000 1.144 93 R CA 1.524 57.691 56.100 0.111 0.000 0.961 93 R CB -0.925 29.420 30.300 0.075 0.000 0.877 93 R HN 0.324 nan 8.270 nan 0.000 0.444 94 A N 0.701 123.575 122.820 0.090 0.000 2.009 94 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 94 A C 2.036 179.656 177.584 0.060 0.000 1.175 94 A CA 1.743 53.821 52.037 0.069 0.000 0.651 94 A CB -0.153 18.889 19.000 0.070 0.000 0.815 94 A HN 0.104 nan 8.150 nan 0.000 0.459 95 K N -2.372 118.067 120.400 0.065 0.000 2.474 95 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 95 K C 1.466 178.100 176.600 0.056 0.000 1.220 95 K CA 0.163 56.474 56.287 0.040 0.000 0.966 95 K CB 0.020 32.522 32.500 0.004 0.000 1.049 95 K HN 0.378 nan 8.250 nan 0.000 0.554 96 L N 1.715 122.981 121.223 0.071 0.000 2.179 96 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 96 L C 1.821 178.818 176.870 0.212 0.000 1.096 96 L CA 1.711 56.622 54.840 0.118 0.000 0.779 96 L CB -0.046 42.052 42.059 0.064 0.000 0.922 96 L HN -0.051 nan 8.230 nan 0.000 0.443 97 K N -0.352 120.126 120.400 0.129 0.000 2.031 97 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 97 K C -0.401 176.232 176.600 0.054 0.000 1.049 97 K CA 1.289 57.634 56.287 0.096 0.000 0.939 97 K CB -1.156 31.381 32.500 0.062 0.000 0.717 97 K HN 0.261 nan 8.250 nan 0.000 0.438 98 P HA -0.157 nan 4.420 nan 0.000 0.221 98 P C 0.450 177.734 177.300 -0.026 0.000 1.141 98 P CA 1.043 64.149 63.100 0.010 0.000 0.794 98 P CB 0.169 31.881 31.700 0.020 0.000 0.764 99 L N -3.120 118.086 121.223 -0.029 0.000 2.728 99 L HA 0.325 4.665 4.340 -0.000 0.000 0.238 99 L C 1.706 178.307 176.870 -0.448 0.000 1.143 99 L CA 0.942 55.661 54.840 -0.201 0.000 0.937 99 L CB -0.982 41.005 42.059 -0.120 0.000 1.225 99 L HN 0.139 nan 8.230 nan 0.000 0.507 100 G N 0.605 109.275 108.800 -0.217 0.000 3.675 100 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.275 100 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.275 100 G C 0.867 175.732 174.900 -0.058 0.000 1.648 100 G CA 0.178 45.162 45.100 -0.194 0.000 1.093 100 G HN 0.201 nan 8.290 nan 0.000 0.617 101 F N -0.430 119.509 119.950 -0.019 0.000 2.599 101 F HA -0.340 4.186 4.527 -0.000 0.000 0.616 101 F C 2.247 178.034 175.800 -0.022 0.000 0.497 101 F CA 2.175 60.162 58.000 -0.022 0.000 0.694 101 F CB -1.212 37.772 39.000 -0.028 0.000 1.569 101 F HN 0.345 nan 8.300 nan 0.000 0.251 102 L N 0.442 121.779 121.223 0.189 0.000 2.711 102 L HA 0.018 4.358 4.340 -0.000 0.000 0.242 102 L C 0.320 177.220 176.870 0.050 0.000 1.153 102 L CA 0.550 55.446 54.840 0.094 0.000 0.898 102 L CB -0.841 41.264 42.059 0.076 0.000 1.044 102 L HN 0.148 nan 8.230 nan 0.000 0.437 103 T N 0.477 115.056 114.554 0.041 0.000 2.767 103 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 103 T C 0.294 175.001 174.700 0.012 0.000 0.973 103 T CA -0.527 61.581 62.100 0.013 0.000 0.996 103 T CB 1.806 70.668 68.868 -0.009 0.000 0.927 103 T HN 0.012 nan 8.240 nan 0.000 0.456 104 R N 3.383 123.886 120.500 0.006 0.000 2.248 104 R HA 0.047 4.387 4.340 -0.000 0.000 0.337 104 R C -0.255 176.045 176.300 0.000 0.000 1.106 104 R CA -0.415 55.688 56.100 0.005 0.000 0.959 104 R CB 0.027 30.328 30.300 0.002 0.000 1.075 104 R HN 0.701 nan 8.270 nan 0.000 0.480 105 D N 3.367 123.766 120.400 -0.001 0.000 2.479 105 D HA -0.087 4.553 4.640 -0.000 0.000 0.257 105 D C 0.650 176.947 176.300 -0.005 0.000 1.230 105 D CA 0.310 54.305 54.000 -0.007 0.000 0.912 105 D CB 0.939 41.734 40.800 -0.009 0.000 1.130 105 D HN 0.605 nan 8.370 nan 0.000 0.515 106 A N 5.652 128.468 122.820 -0.007 0.000 2.119 106 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 106 A C 1.159 178.741 177.584 -0.005 0.000 1.153 106 A CA 0.342 52.376 52.037 -0.005 0.000 0.692 106 A CB 0.041 19.038 19.000 -0.005 0.000 0.799 106 A HN 0.600 nan 8.150 nan 0.000 0.458 107 R N 0.173 120.668 120.500 -0.007 0.000 2.473 107 R HA 0.269 4.609 4.340 -0.000 0.000 0.315 107 R C -1.073 175.224 176.300 -0.005 0.000 0.972 107 R CA 0.142 56.237 56.100 -0.008 0.000 1.047 107 R CB 0.111 30.405 30.300 -0.011 0.000 0.932 107 R HN 0.155 nan 8.270 nan 0.000 0.411 108 V N 3.465 123.377 119.914 -0.004 0.000 2.962 108 V HA 0.160 4.280 4.120 -0.000 0.000 0.313 108 V C 0.162 176.255 176.094 -0.001 0.000 1.099 108 V CA -1.062 61.237 62.300 -0.001 0.000 0.971 108 V CB 2.540 34.364 31.823 0.002 0.000 1.028 108 V HN 0.430 nan 8.190 nan 0.000 0.430 109 V N 2.539 122.454 119.914 0.000 0.000 2.644 109 V HA -0.023 4.097 4.120 -0.000 0.000 0.305 109 V C 0.610 176.704 176.094 0.001 0.000 1.053 109 V CA 0.536 62.836 62.300 0.001 0.000 1.186 109 V CB 0.580 32.405 31.823 0.003 0.000 0.895 109 V HN 0.949 nan 8.190 nan 0.000 0.490 110 E N 5.778 125.978 120.200 -0.001 0.000 2.289 110 E HA 0.191 4.541 4.350 -0.000 0.000 0.278 110 E C 0.507 177.107 176.600 0.001 0.000 1.032 110 E CA -0.876 55.522 56.400 -0.002 0.000 0.854 110 E CB 0.572 30.268 29.700 -0.006 0.000 1.046 110 E HN 0.576 nan 8.360 nan 0.000 0.409 111 R N 3.949 124.450 120.500 0.001 0.000 2.638 111 R HA -0.071 4.269 4.340 -0.000 0.000 0.268 111 R C -0.419 175.882 176.300 0.002 0.000 1.006 111 R CA 0.305 56.409 56.100 0.006 0.000 1.088 111 R CB 0.538 30.843 30.300 0.008 0.000 0.950 111 R HN 0.427 nan 8.270 nan 0.000 0.419 112 K N 4.714 125.122 120.400 0.013 0.000 2.183 112 K HA 0.068 4.388 4.320 -0.000 0.000 0.272 112 K C -0.827 175.780 176.600 0.011 0.000 1.113 112 K CA -0.294 56.001 56.287 0.013 0.000 0.949 112 K CB 0.026 32.543 32.500 0.028 0.000 1.365 112 K HN 0.332 nan 8.250 nan 0.000 0.420 113 K N 3.612 123.990 120.400 -0.037 0.000 2.350 113 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 113 K C 0.010 176.533 176.600 -0.128 0.000 1.027 113 K CA -0.258 55.959 56.287 -0.116 0.000 0.969 113 K CB -0.053 32.312 32.500 -0.225 0.000 0.954 113 K HN 0.330 nan 8.250 nan 0.000 0.474 114 Y N 0.003 120.293 120.300 -0.015 0.000 2.511 114 Y HA 0.284 4.834 4.550 -0.000 0.000 0.347 114 Y C 1.502 177.380 175.900 -0.037 0.000 1.257 114 Y CA 0.137 58.221 58.100 -0.027 0.000 1.469 114 Y CB 0.124 38.572 38.460 -0.021 0.000 1.353 114 Y HN 0.734 nan 8.280 nan 0.000 0.617 115 G N 0.586 109.435 108.800 0.082 0.000 2.527 115 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 115 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 115 G C 0.258 175.098 174.900 -0.101 0.000 1.177 115 G CA 0.128 45.221 45.100 -0.011 0.000 0.695 115 G HN 0.627 nan 8.290 nan 0.000 0.517 116 K N 0.270 120.601 120.400 -0.116 0.000 2.148 116 K HA 0.584 4.904 4.320 -0.000 0.000 0.239 116 K C 0.778 177.304 176.600 -0.123 0.000 1.018 116 K CA -0.638 55.588 56.287 -0.102 0.000 0.923 116 K CB 0.451 32.917 32.500 -0.057 0.000 1.117 116 K HN 0.323 nan 8.250 nan 0.000 0.477 117 H N 0.614 119.684 119.070 -0.000 0.000 2.562 117 H HA 0.171 4.726 4.556 -0.000 0.000 0.267 117 H C -0.121 175.207 175.328 0.000 0.000 0.959 117 H CA 0.727 56.777 56.048 0.004 0.000 1.204 117 H CB 0.743 30.505 29.762 -0.001 0.000 1.430 117 H HN 0.353 nan 8.280 nan 0.000 0.545 118 K N -0.723 119.739 120.400 0.104 0.000 3.506 118 K HA 0.350 4.670 4.320 -0.000 0.000 0.166 118 K C 0.206 176.819 176.600 0.022 0.000 1.003 118 K CA 0.510 56.831 56.287 0.056 0.000 0.832 118 K CB 1.511 34.042 32.500 0.052 0.000 0.733 118 K HN 0.101 nan 8.250 nan 0.000 0.471 119 A N 0.556 123.376 122.820 0.001 0.000 2.640 119 A HA -0.324 3.996 4.320 -0.000 0.000 0.233 119 A C 1.464 179.033 177.584 -0.025 0.000 0.621 119 A CA 1.970 53.995 52.037 -0.019 0.000 1.214 119 A CB -0.901 18.093 19.000 -0.010 0.000 1.351 119 A HN 0.455 nan 8.150 nan 0.000 0.694 120 R N -2.535 117.961 120.500 -0.007 0.000 2.716 120 R HA 0.164 4.504 4.340 -0.000 0.000 0.186 120 R C 0.815 177.121 176.300 0.010 0.000 0.830 120 R CA -0.123 55.972 56.100 -0.007 0.000 1.059 120 R CB 0.111 30.406 30.300 -0.008 0.000 1.531 120 R HN 0.351 nan 8.270 nan 0.000 0.633 121 R N 3.034 123.550 120.500 0.026 0.000 2.633 121 R HA 0.057 4.397 4.340 -0.000 0.000 0.357 121 R C -1.057 175.295 176.300 0.086 0.000 0.923 121 R CA 0.329 56.458 56.100 0.049 0.000 1.046 121 R CB -0.286 30.048 30.300 0.058 0.000 0.924 121 R HN 0.176 nan 8.270 nan 0.000 0.413 122 A N 7.935 130.794 122.820 0.065 0.000 2.310 122 A HA 0.509 4.829 4.320 -0.000 0.000 0.299 122 A C -1.983 175.683 177.584 0.136 0.000 1.147 122 A CA -1.479 50.600 52.037 0.070 0.000 0.818 122 A CB 0.430 19.456 19.000 0.044 0.000 1.096 122 A HN 0.621 nan 8.150 nan 0.000 0.495 123 P HA 0.093 nan 4.420 nan 0.000 0.268 123 P C -0.772 176.586 177.300 0.096 0.000 1.208 123 P CA 0.064 63.303 63.100 0.232 0.000 0.777 123 P CB 0.509 32.254 31.700 0.075 0.000 0.875 124 Q N 1.885 121.706 119.800 0.035 0.000 2.205 124 Q HA 0.474 4.814 4.340 -0.000 0.000 0.249 124 Q C -1.043 174.914 176.000 -0.072 0.000 0.948 124 Q CA -0.790 54.926 55.803 -0.145 0.000 0.895 124 Q CB 0.861 29.484 28.738 -0.191 0.000 1.249 124 Q HN 0.501 nan 8.270 nan 0.000 0.458 125 Y N -0.774 119.541 120.300 0.026 0.000 2.509 125 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 125 Y C 0.706 176.615 175.900 0.014 0.000 1.038 125 Y CA -0.637 57.475 58.100 0.020 0.000 1.089 125 Y CB 1.278 39.746 38.460 0.015 0.000 1.241 125 Y HN 0.861 nan 8.280 nan 0.000 0.468 126 S N 1.587 117.414 115.700 0.211 0.000 2.359 126 S HA 0.052 4.522 4.470 -0.000 0.000 0.186 126 S C 0.205 174.918 174.600 0.188 0.000 1.163 126 S CA 0.578 58.857 58.200 0.132 0.000 1.479 126 S CB -0.506 62.746 63.200 0.087 0.000 0.880 126 S HN 0.535 nan 8.310 nan 0.000 0.395 127 K N 2.035 122.519 120.400 0.139 0.000 2.319 127 K HA 0.417 4.737 4.320 -0.000 0.000 0.237 127 K C 0.128 176.773 176.600 0.074 0.000 1.113 127 K CA -0.241 56.111 56.287 0.108 0.000 1.072 127 K CB 0.459 32.993 32.500 0.057 0.000 1.734 127 K HN 0.451 nan 8.250 nan 0.000 0.429 128 R N 0.000 120.552 120.500 0.087 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 128 R CB 0.000 29.967 30.300 -0.555 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535