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 1u6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIRVYIASSS GSTAIKKKQQ DVLGFLEANK IGFEEKDIAA NEENRKWMRE DATA SEQUENCE NVPENSRPAT GYPLPPQIFN ESQYRGDYDA FFEARENNAV YAFLGLTAPP DATA SEQUENCE GSKEAEVQAK QQALEHHHHH H 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.146 176.094 0.086 0.000 1.182 1 V CA 0.000 62.331 62.300 0.051 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 I N 2.697 123.345 120.570 0.129 0.000 2.396 2 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 2 I C 0.762 176.993 176.117 0.190 0.000 1.056 2 I CA 0.088 61.481 61.300 0.156 0.000 1.365 2 I CB 0.767 38.858 38.000 0.152 0.000 1.407 2 I HN 0.724 nan 8.210 nan 0.000 0.509 3 R N 5.030 125.657 120.500 0.213 0.000 2.229 3 R HA 0.549 4.889 4.340 -0.000 0.000 0.328 3 R C -0.872 175.619 176.300 0.318 0.000 1.009 3 R CA -0.587 55.630 56.100 0.196 0.000 0.864 3 R CB 1.651 32.049 30.300 0.164 0.000 1.085 3 R HN 0.336 nan 8.270 nan 0.000 0.453 4 V N 4.945 124.972 119.914 0.189 0.000 2.334 4 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 4 V C -0.744 175.431 176.094 0.134 0.000 1.016 4 V CA -0.861 61.572 62.300 0.222 0.000 0.832 4 V CB 0.554 32.447 31.823 0.117 0.000 0.999 4 V HN 0.593 nan 8.190 nan 0.000 0.439 5 Y N 5.999 126.449 120.300 0.249 0.000 2.393 5 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 5 Y C 0.530 176.525 175.900 0.158 0.000 1.029 5 Y CA -0.335 57.889 58.100 0.207 0.000 1.239 5 Y CB 0.822 39.462 38.460 0.300 0.000 1.170 5 Y HN 0.657 nan 8.280 nan 0.000 0.515 6 I N -0.115 120.550 120.570 0.158 0.000 3.108 6 I HA 1.012 5.182 4.170 -0.000 0.000 0.312 6 I C -0.959 175.216 176.117 0.096 0.000 1.095 6 I CA -1.545 59.825 61.300 0.117 0.000 1.000 6 I CB 2.485 40.523 38.000 0.063 0.000 1.229 6 I HN 0.444 nan 8.210 nan 0.000 0.454 7 A N 1.928 124.792 122.820 0.073 0.000 2.409 7 A HA 0.499 4.819 4.320 -0.000 0.000 0.300 7 A C 0.670 178.275 177.584 0.034 0.000 1.273 7 A CA -0.082 51.988 52.037 0.056 0.000 0.774 7 A CB 0.694 19.729 19.000 0.059 0.000 1.144 7 A HN 0.901 nan 8.150 nan 0.000 0.472 8 S N 1.330 117.046 115.700 0.026 0.000 2.399 8 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 8 S C 1.322 175.931 174.600 0.015 0.000 1.022 8 S CA 1.651 59.861 58.200 0.017 0.000 0.983 8 S CB -0.389 62.819 63.200 0.012 0.000 0.803 8 S HN 1.396 nan 8.310 nan 0.000 0.480 9 S N 0.962 116.672 115.700 0.017 0.000 2.561 9 S HA 0.397 4.867 4.470 -0.000 0.000 0.245 9 S C 0.308 174.917 174.600 0.016 0.000 1.001 9 S CA -0.285 57.923 58.200 0.014 0.000 1.002 9 S CB -0.199 63.009 63.200 0.013 0.000 0.805 9 S HN 0.438 nan 8.310 nan 0.000 0.458 10 S N 0.899 116.610 115.700 0.018 0.000 2.558 10 S HA 0.292 4.762 4.470 -0.000 0.000 0.291 10 S C 1.421 176.029 174.600 0.013 0.000 1.306 10 S CA 0.258 58.469 58.200 0.019 0.000 1.056 10 S CB 0.310 63.520 63.200 0.017 0.000 0.836 10 S HN 0.633 nan 8.310 nan 0.000 0.504 11 G N 2.403 111.212 108.800 0.015 0.000 2.848 11 G HA2 0.160 4.120 3.960 -0.000 0.000 0.208 11 G HA3 0.160 4.120 3.960 -0.000 0.000 0.208 11 G C 0.319 175.222 174.900 0.005 0.000 1.152 11 G CA 0.287 45.394 45.100 0.011 0.000 0.789 11 G HN 0.745 nan 8.290 nan 0.000 0.531 12 S N -1.042 114.659 115.700 0.001 0.000 2.478 12 S HA 0.438 4.908 4.470 -0.000 0.000 0.312 12 S C 1.374 175.964 174.600 -0.016 0.000 1.094 12 S CA -0.381 57.814 58.200 -0.008 0.000 1.081 12 S CB 1.549 64.742 63.200 -0.012 0.000 1.007 12 S HN 0.025 nan 8.310 nan 0.000 0.475 13 T N 4.225 118.768 114.554 -0.018 0.000 2.867 13 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 13 T C 2.077 176.753 174.700 -0.039 0.000 1.057 13 T CA 1.440 63.527 62.100 -0.022 0.000 1.136 13 T CB -0.370 68.488 68.868 -0.017 0.000 0.874 13 T HN 0.758 nan 8.240 nan 0.000 0.466 14 A N 1.734 124.525 122.820 -0.049 0.000 1.902 14 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 14 A C 2.200 179.714 177.584 -0.116 0.000 1.181 14 A CA 1.081 53.069 52.037 -0.082 0.000 0.623 14 A CB -0.590 18.363 19.000 -0.079 0.000 0.818 14 A HN 0.383 nan 8.150 nan 0.000 0.443 15 I N 0.073 120.592 120.570 -0.084 0.000 2.179 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 15 I C 2.441 178.512 176.117 -0.076 0.000 1.088 15 I CA 1.678 62.928 61.300 -0.084 0.000 1.357 15 I CB -1.091 36.890 38.000 -0.031 0.000 1.051 15 I HN 0.387 nan 8.210 nan 0.000 0.409 16 K N 1.870 122.242 120.400 -0.046 0.000 2.044 16 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 16 K C 2.013 178.588 176.600 -0.042 0.000 1.049 16 K CA 1.691 57.960 56.287 -0.030 0.000 0.927 16 K CB -0.039 32.451 32.500 -0.017 0.000 0.713 16 K HN 0.318 nan 8.250 nan 0.000 0.443 17 K N 0.475 120.839 120.400 -0.059 0.000 2.097 17 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 17 K C 2.293 178.837 176.600 -0.094 0.000 1.050 17 K CA 1.353 57.606 56.287 -0.055 0.000 0.938 17 K CB -0.026 32.443 32.500 -0.052 0.000 0.718 17 K HN 0.141 nan 8.250 nan 0.000 0.442 18 K N 1.032 121.300 120.400 -0.220 0.000 2.097 18 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 18 K C 2.234 178.752 176.600 -0.136 0.000 1.049 18 K CA 1.426 57.454 56.287 -0.433 0.000 0.933 18 K CB 0.003 32.002 32.500 -0.835 0.000 0.717 18 K HN 0.219 nan 8.250 nan 0.000 0.442 19 Q N 0.296 120.050 119.800 -0.077 0.000 2.046 19 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 19 Q C 2.167 178.160 176.000 -0.012 0.000 0.975 19 Q CA 1.011 56.805 55.803 -0.016 0.000 0.836 19 Q CB 0.003 28.741 28.738 0.001 0.000 0.896 19 Q HN 0.227 nan 8.270 nan 0.000 0.428 20 Q N 0.747 120.545 119.800 -0.004 0.000 2.170 20 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 20 Q C 1.600 177.618 176.000 0.030 0.000 0.976 20 Q CA 1.259 57.068 55.803 0.010 0.000 0.858 20 Q CB -0.335 28.413 28.738 0.017 0.000 0.907 20 Q HN 0.383 nan 8.270 nan 0.000 0.433 21 D N 0.073 120.515 120.400 0.071 0.000 2.084 21 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 21 D C 1.914 178.281 176.300 0.112 0.000 0.990 21 D CA 1.052 55.153 54.000 0.168 0.000 0.826 21 D CB 0.071 41.070 40.800 0.332 0.000 0.971 21 D HN 0.037 nan 8.370 nan 0.000 0.453 22 V N 0.730 120.616 119.914 -0.048 0.000 2.261 22 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 22 V C 2.808 178.736 176.094 -0.278 0.000 1.047 22 V CA 1.384 63.441 62.300 -0.405 0.000 1.015 22 V CB -0.592 30.942 31.823 -0.482 0.000 0.642 22 V HN 0.274 nan 8.190 nan 0.000 0.446 23 L N 0.490 121.576 121.223 -0.228 0.000 2.042 23 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 23 L C 2.659 179.337 176.870 -0.320 0.000 1.076 23 L CA 1.851 56.474 54.840 -0.362 0.000 0.749 23 L CB -1.243 40.731 42.059 -0.142 0.000 0.893 23 L HN 0.486 nan 8.230 nan 0.000 0.432 24 G N -0.465 108.276 108.800 -0.099 0.000 2.422 24 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 24 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 24 G C 1.489 176.383 174.900 -0.009 0.000 1.146 24 G CA 0.549 45.635 45.100 -0.024 0.000 0.769 24 G HN 0.299 nan 8.290 nan 0.000 0.547 25 F N 1.296 121.193 119.950 -0.089 0.000 2.102 25 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 25 F C 2.451 178.194 175.800 -0.094 0.000 1.105 25 F CA 1.206 59.191 58.000 -0.024 0.000 1.239 25 F CB -0.193 38.881 39.000 0.123 0.000 0.991 25 F HN 0.046 nan 8.300 nan 0.000 0.474 26 L N 0.001 121.107 121.223 -0.194 0.000 2.046 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 26 L C 2.488 179.222 176.870 -0.227 0.000 1.077 26 L CA 1.764 56.413 54.840 -0.318 0.000 0.747 26 L CB -0.911 40.764 42.059 -0.640 0.000 0.896 26 L HN 0.168 nan 8.230 nan 0.000 0.432 27 E N 0.839 120.911 120.200 -0.214 0.000 2.051 27 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 27 E C 2.122 178.709 176.600 -0.022 0.000 0.991 27 E CA 1.757 58.194 56.400 0.062 0.000 0.799 27 E CB -0.231 29.526 29.700 0.095 0.000 0.748 27 E HN 0.340 nan 8.360 nan 0.000 0.449 28 A N 0.686 123.441 122.820 -0.110 0.000 1.908 28 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 28 A C 1.914 179.401 177.584 -0.162 0.000 1.181 28 A CA 1.762 53.725 52.037 -0.123 0.000 0.627 28 A CB -0.605 18.311 19.000 -0.140 0.000 0.818 28 A HN 0.350 nan 8.150 nan 0.000 0.445 29 N N -0.235 118.290 118.700 -0.291 0.000 2.314 29 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 29 N C -0.633 174.849 175.510 -0.046 0.000 1.135 29 N CA 0.295 53.215 53.050 -0.217 0.000 0.835 29 N CB 0.095 38.321 38.487 -0.434 0.000 0.989 29 N HN 0.435 nan 8.380 nan 0.000 0.478 30 K N 0.699 121.089 120.400 -0.017 0.000 3.077 30 K HA -0.167 4.153 4.320 -0.000 0.000 0.264 30 K C -0.554 176.103 176.600 0.096 0.000 1.008 30 K CA 0.520 56.840 56.287 0.054 0.000 0.740 30 K CB -1.556 30.969 32.500 0.042 0.000 1.273 30 K HN 0.331 nan 8.250 nan 0.000 0.477 31 I N 1.037 121.670 120.570 0.106 0.000 2.342 31 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 31 I C 1.367 177.626 176.117 0.236 0.000 1.010 31 I CA -0.317 61.069 61.300 0.144 0.000 1.308 31 I CB 1.320 39.356 38.000 0.060 0.000 1.400 31 I HN 0.214 nan 8.210 nan 0.000 0.488 32 G N 6.974 115.875 108.800 0.168 0.000 2.254 32 G HA2 0.283 4.243 3.960 -0.000 0.000 0.253 32 G HA3 0.283 4.243 3.960 -0.000 0.000 0.253 32 G C -0.700 174.318 174.900 0.197 0.000 1.246 32 G CA 0.117 45.291 45.100 0.122 0.000 0.946 32 G HN 0.616 nan 8.290 nan 0.000 0.474 33 F N 0.050 119.998 119.950 -0.003 0.000 2.711 33 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 33 F C -0.772 175.013 175.800 -0.026 0.000 1.141 33 F CA -1.507 56.489 58.000 -0.007 0.000 0.941 33 F CB 1.599 40.599 39.000 -0.000 0.000 1.349 33 F HN 0.616 nan 8.300 nan 0.000 0.464 34 E N -0.038 120.161 120.200 -0.002 0.000 2.352 34 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 34 E C -2.036 174.593 176.600 0.048 0.000 0.930 34 E CA -1.081 55.240 56.400 -0.131 0.000 0.765 34 E CB 2.559 32.163 29.700 -0.161 0.000 1.219 34 E HN 0.798 nan 8.360 nan 0.000 0.434 35 E N 2.674 122.886 120.200 0.021 0.000 2.277 35 E HA 0.381 4.731 4.350 -0.000 0.000 0.274 35 E C -0.710 175.783 176.600 -0.178 0.000 1.022 35 E CA -1.066 55.328 56.400 -0.010 0.000 0.853 35 E CB 1.155 30.884 29.700 0.048 0.000 1.086 35 E HN 0.222 nan 8.360 nan 0.000 0.397 36 K N 3.041 123.239 120.400 -0.336 0.000 2.559 36 K HA 0.236 4.556 4.320 -0.000 0.000 0.249 36 K C -1.317 175.103 176.600 -0.300 0.000 0.958 36 K CA -0.780 55.201 56.287 -0.509 0.000 0.901 36 K CB 1.400 33.124 32.500 -1.292 0.000 1.124 36 K HN 0.594 nan 8.250 nan 0.000 0.437 37 D N 3.204 123.523 120.400 -0.135 0.000 2.312 37 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 37 D C 1.156 177.464 176.300 0.013 0.000 1.150 37 D CA -0.372 53.607 54.000 -0.035 0.000 0.870 37 D CB 0.866 41.652 40.800 -0.024 0.000 1.153 37 D HN 0.580 nan 8.370 nan 0.000 0.457 38 I N 1.090 121.704 120.570 0.072 0.000 3.968 38 I HA 0.235 4.405 4.170 -0.000 0.000 0.328 38 I C 1.619 177.768 176.117 0.053 0.000 1.290 38 I CA -0.204 61.154 61.300 0.097 0.000 1.163 38 I CB 0.330 38.423 38.000 0.156 0.000 1.024 38 I HN 0.250 nan 8.210 nan 0.000 0.413 39 A N 2.076 124.920 122.820 0.040 0.000 1.908 39 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 39 A C 2.029 179.624 177.584 0.018 0.000 1.181 39 A CA 1.904 53.957 52.037 0.027 0.000 0.627 39 A CB -0.540 18.473 19.000 0.023 0.000 0.818 39 A HN 0.659 nan 8.150 nan 0.000 0.445 40 A N -1.292 121.536 122.820 0.014 0.000 2.610 40 A HA 0.430 4.750 4.320 -0.000 0.000 0.290 40 A C -0.089 177.499 177.584 0.007 0.000 1.001 40 A CA -0.297 51.745 52.037 0.008 0.000 1.004 40 A CB -0.029 18.973 19.000 0.004 0.000 1.220 40 A HN 0.318 nan 8.150 nan 0.000 0.507 41 N N 0.526 119.234 118.700 0.014 0.000 2.558 41 N HA 0.098 4.838 4.740 -0.000 0.000 0.285 41 N C 0.240 175.766 175.510 0.028 0.000 1.112 41 N CA -0.123 52.936 53.050 0.015 0.000 0.857 41 N CB 1.666 40.158 38.487 0.008 0.000 1.376 41 N HN 0.398 nan 8.380 nan 0.000 0.526 42 E N 2.251 122.464 120.200 0.021 0.000 2.110 42 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 42 E C 1.136 177.763 176.600 0.044 0.000 0.988 42 E CA 1.284 57.697 56.400 0.022 0.000 0.804 42 E CB 0.261 29.969 29.700 0.013 0.000 0.745 42 E HN 0.735 nan 8.360 nan 0.000 0.458 43 E N 0.363 120.594 120.200 0.051 0.000 2.031 43 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 43 E C 1.801 178.490 176.600 0.149 0.000 0.994 43 E CA 1.660 58.109 56.400 0.082 0.000 0.800 43 E CB -0.114 29.616 29.700 0.050 0.000 0.752 43 E HN 0.340 nan 8.360 nan 0.000 0.447 44 N N -0.091 118.690 118.700 0.136 0.000 2.069 44 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 44 N C 2.114 177.807 175.510 0.306 0.000 1.031 44 N CA 1.060 54.267 53.050 0.261 0.000 0.852 44 N CB -0.145 38.429 38.487 0.146 0.000 1.018 44 N HN 0.074 nan 8.380 nan 0.000 0.423 45 R N 1.443 122.039 120.500 0.160 0.000 2.070 45 R HA -0.077 4.263 4.340 -0.000 0.000 0.233 45 R C 1.813 178.125 176.300 0.020 0.000 1.137 45 R CA 1.248 57.399 56.100 0.084 0.000 0.945 45 R CB 0.157 30.463 30.300 0.010 0.000 0.845 45 R HN 0.033 nan 8.270 nan 0.000 0.430 46 K N -0.280 120.133 120.400 0.022 0.000 2.026 46 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 46 K C 1.739 178.333 176.600 -0.011 0.000 1.048 46 K CA 1.418 57.692 56.287 -0.021 0.000 0.929 46 K CB -0.663 31.840 32.500 0.006 0.000 0.713 46 K HN 0.348 nan 8.250 nan 0.000 0.439 47 W N 1.855 123.101 121.300 -0.090 0.000 2.335 47 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 47 W C 2.384 178.733 176.519 -0.282 0.000 1.213 47 W CA 2.107 59.360 57.345 -0.153 0.000 1.274 47 W CB -0.281 29.104 29.460 -0.124 0.000 1.148 47 W HN 0.048 nan 8.180 nan 0.000 0.498 48 M N 0.473 120.046 119.600 -0.046 0.000 2.065 48 M HA -0.276 4.203 4.480 -0.000 0.000 0.259 48 M C 2.202 178.408 176.300 -0.156 0.000 1.069 48 M CA 2.185 57.342 55.300 -0.238 0.000 1.110 48 M CB -0.493 32.047 32.600 -0.100 0.000 1.328 48 M HN -0.016 nan 8.290 nan 0.000 0.405 49 R N -0.355 120.076 120.500 -0.115 0.000 2.105 49 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 49 R C 2.098 178.328 176.300 -0.116 0.000 1.135 49 R CA 1.853 57.901 56.100 -0.086 0.000 0.967 49 R CB -0.361 29.839 30.300 -0.168 0.000 0.861 49 R HN 0.447 nan 8.270 nan 0.000 0.442 50 E N 0.623 120.691 120.200 -0.220 0.000 2.122 50 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 50 E C 0.880 177.266 176.600 -0.357 0.000 0.977 50 E CA 1.167 57.415 56.400 -0.253 0.000 0.820 50 E CB 0.095 29.630 29.700 -0.275 0.000 0.770 50 E HN 0.243 nan 8.360 nan 0.000 0.462 51 N N -0.762 117.598 118.700 -0.566 0.000 2.461 51 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 51 N C -0.820 174.546 175.510 -0.240 0.000 1.134 51 N CA 0.062 52.776 53.050 -0.561 0.000 0.878 51 N CB 0.703 38.388 38.487 -1.337 0.000 0.972 51 N HN -0.052 nan 8.380 nan 0.000 0.456 52 V N 3.758 123.517 119.914 -0.258 0.000 2.455 52 V HA 0.177 4.296 4.120 -0.000 0.000 0.273 52 V C -1.836 173.983 176.094 -0.458 0.000 1.045 52 V CA -1.718 60.269 62.300 -0.520 0.000 0.976 52 V CB 0.930 32.579 31.823 -0.290 0.000 0.993 52 V HN 0.101 nan 8.190 nan 0.000 0.475 53 P HA 0.019 nan 4.420 nan 0.000 0.268 53 P C 0.621 177.801 177.300 -0.199 0.000 1.208 53 P CA 0.017 62.940 63.100 -0.295 0.000 0.777 53 P CB 1.206 32.766 31.700 -0.234 0.000 0.875 54 E N 2.827 122.954 120.200 -0.121 0.000 2.114 54 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 54 E C 1.580 178.144 176.600 -0.061 0.000 1.008 54 E CA 2.332 58.685 56.400 -0.079 0.000 0.810 54 E CB -0.801 28.865 29.700 -0.057 0.000 0.739 54 E HN 0.642 nan 8.360 nan 0.000 0.456 55 N N -1.432 117.239 118.700 -0.050 0.000 2.571 55 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 55 N C 0.829 176.335 175.510 -0.007 0.000 1.154 55 N CA 0.671 53.709 53.050 -0.020 0.000 0.907 55 N CB 0.196 38.682 38.487 -0.002 0.000 0.977 55 N HN -0.097 nan 8.380 nan 0.000 0.449 56 S N -0.396 115.282 115.700 -0.036 0.000 2.603 56 S HA 0.190 4.660 4.470 -0.000 0.000 0.232 56 S C -0.021 174.573 174.600 -0.011 0.000 1.016 56 S CA -0.603 57.597 58.200 0.000 0.000 0.976 56 S CB 0.453 63.659 63.200 0.011 0.000 0.921 56 S HN 0.265 nan 8.310 nan 0.000 0.516 57 R N 2.599 123.079 120.500 -0.034 0.000 2.221 57 R HA 0.358 4.697 4.340 -0.000 0.000 0.327 57 R C -2.735 173.560 176.300 -0.008 0.000 1.033 57 R CA -1.551 54.539 56.100 -0.018 0.000 0.887 57 R CB 0.233 30.513 30.300 -0.034 0.000 1.057 57 R HN 0.103 nan 8.270 nan 0.000 0.455 58 P HA -0.042 nan 4.420 nan 0.000 0.270 58 P C 0.085 177.372 177.300 -0.023 0.000 1.227 58 P CA 0.054 63.155 63.100 0.001 0.000 0.788 58 P CB 0.702 32.410 31.700 0.014 0.000 0.926 59 A N 0.569 123.375 122.820 -0.023 0.000 2.206 59 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 59 A C 0.636 178.192 177.584 -0.047 0.000 1.158 59 A CA 1.174 53.190 52.037 -0.034 0.000 0.761 59 A CB -0.572 18.413 19.000 -0.025 0.000 0.801 59 A HN 0.542 nan 8.150 nan 0.000 0.473 60 T N -0.369 114.159 114.554 -0.042 0.000 2.824 60 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 60 T C 0.710 175.372 174.700 -0.065 0.000 0.993 60 T CA 0.184 62.253 62.100 -0.051 0.000 0.967 60 T CB 1.381 70.232 68.868 -0.028 0.000 0.960 60 T HN 1.276 nan 8.240 nan 0.000 0.441 61 G N 2.528 111.259 108.800 -0.114 0.000 2.582 61 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.288 61 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.288 61 G C -0.788 173.964 174.900 -0.246 0.000 1.247 61 G CA 0.062 45.065 45.100 -0.161 0.000 0.972 61 G HN 0.703 nan 8.290 nan 0.000 0.557 62 Y N 2.064 122.369 120.300 0.008 0.000 2.496 62 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 62 Y C -1.348 174.563 175.900 0.019 0.000 1.140 62 Y CA -1.276 56.830 58.100 0.009 0.000 1.166 62 Y CB 1.740 40.209 38.460 0.016 0.000 1.249 62 Y HN 0.479 nan 8.280 nan 0.000 0.479 63 P HA 0.035 nan 4.420 nan 0.000 0.266 63 P C -0.998 176.393 177.300 0.152 0.000 1.195 63 P CA 0.345 63.529 63.100 0.140 0.000 0.768 63 P CB 0.788 32.553 31.700 0.109 0.000 0.838 64 L N 4.860 126.161 121.223 0.131 0.000 2.334 64 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 64 L C -1.710 175.246 176.870 0.144 0.000 1.075 64 L CA -2.351 52.563 54.840 0.123 0.000 0.804 64 L CB 1.082 43.194 42.059 0.088 0.000 1.174 64 L HN 0.250 nan 8.230 nan 0.000 0.438 65 P HA 0.211 nan 4.420 nan 0.000 0.274 65 P C -2.710 174.663 177.300 0.120 0.000 1.237 65 P CA -1.623 61.575 63.100 0.164 0.000 0.793 65 P CB 0.290 32.081 31.700 0.152 0.000 0.977 66 P HA 0.196 nan 4.420 nan 0.000 0.284 66 P C -0.701 176.748 177.300 0.247 0.000 1.253 66 P CA -0.112 63.104 63.100 0.193 0.000 0.800 66 P CB 0.850 32.635 31.700 0.141 0.000 0.961 67 Q N 2.467 122.466 119.800 0.331 0.000 2.331 67 Q HA 0.500 4.839 4.340 -0.000 0.000 0.267 67 Q C -0.187 176.016 176.000 0.338 0.000 1.006 67 Q CA -0.589 55.417 55.803 0.338 0.000 0.818 67 Q CB 2.050 31.071 28.738 0.472 0.000 1.276 67 Q HN 0.513 nan 8.270 nan 0.000 0.450 68 I N 3.118 123.697 120.570 0.015 0.000 2.336 68 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 68 I C -0.559 175.374 176.117 -0.307 0.000 0.991 68 I CA -0.465 60.835 61.300 -0.001 0.000 1.227 68 I CB 0.614 38.610 38.000 -0.007 0.000 1.366 68 I HN 0.330 nan 8.210 nan 0.000 0.466 69 F N 3.413 123.435 119.950 0.121 0.000 2.577 69 F HA 0.366 4.893 4.527 -0.000 0.000 0.318 69 F C 0.179 176.021 175.800 0.070 0.000 1.065 69 F CA -0.943 57.131 58.000 0.123 0.000 0.929 69 F CB 1.551 40.750 39.000 0.331 0.000 1.237 69 F HN 0.365 nan 8.300 nan 0.000 0.468 70 N N 1.877 120.715 118.700 0.230 0.000 2.546 70 N HA 0.236 4.976 4.740 -0.000 0.000 0.238 70 N C -0.245 175.371 175.510 0.177 0.000 0.984 70 N CA -0.007 53.125 53.050 0.136 0.000 0.935 70 N CB 0.422 38.939 38.487 0.051 0.000 1.122 70 N HN 0.626 nan 8.380 nan 0.000 0.510 71 E N 0.419 120.709 120.200 0.150 0.000 3.130 71 E HA -0.300 4.050 4.350 -0.000 0.000 0.381 71 E C 0.575 177.268 176.600 0.154 0.000 1.488 71 E CA 1.934 58.395 56.400 0.101 0.000 1.362 71 E CB -1.479 28.270 29.700 0.081 0.000 1.656 71 E HN 0.656 nan 8.360 nan 0.000 0.504 72 S N 1.054 116.871 115.700 0.195 0.000 2.556 72 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 72 S C 0.804 175.708 174.600 0.507 0.000 0.970 72 S CA 0.526 58.941 58.200 0.358 0.000 0.912 72 S CB 0.376 63.773 63.200 0.328 0.000 0.790 72 S HN 0.360 nan 8.310 nan 0.000 0.504 73 Q N 0.954 120.995 119.800 0.401 0.000 2.274 73 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 73 Q C -1.311 174.942 176.000 0.422 0.000 0.927 73 Q CA -0.882 55.133 55.803 0.354 0.000 0.939 73 Q CB 0.506 29.354 28.738 0.183 0.000 1.201 73 Q HN 0.509 nan 8.270 nan 0.000 0.426 74 Y N 4.589 125.027 120.300 0.231 0.000 2.526 74 Y HA -0.006 4.544 4.550 -0.000 0.000 0.330 74 Y C 0.315 176.076 175.900 -0.232 0.000 1.156 74 Y CA 0.564 58.553 58.100 -0.185 0.000 1.419 74 Y CB 0.590 38.926 38.460 -0.207 0.000 1.250 74 Y HN 0.708 nan 8.280 nan 0.000 0.540 75 R N 3.350 123.242 120.500 -1.013 0.000 2.164 75 R HA 0.458 4.798 4.340 -0.000 0.000 0.198 75 R C 0.366 176.060 176.300 -1.011 0.000 1.028 75 R CA 0.603 56.151 56.100 -0.920 0.000 1.083 75 R CB -0.032 29.693 30.300 -0.958 0.000 1.026 75 R HN 0.893 nan 8.270 nan 0.000 0.514 76 G N 1.231 109.268 108.800 -1.272 0.000 2.336 76 G HA2 0.163 4.122 3.960 -0.000 0.000 0.300 76 G HA3 0.163 4.122 3.960 -0.000 0.000 0.300 76 G C -1.771 173.073 174.900 -0.094 0.000 1.375 76 G CA -0.356 44.450 45.100 -0.489 0.000 0.885 76 G HN 0.092 nan 8.290 nan 0.000 0.599 77 D N -1.358 119.139 120.400 0.162 0.000 2.507 77 D HA 0.361 5.001 4.640 -0.000 0.000 0.280 77 D C 1.391 177.818 176.300 0.213 0.000 1.219 77 D CA -0.602 53.527 54.000 0.215 0.000 1.085 77 D CB 0.316 41.256 40.800 0.233 0.000 1.134 77 D HN 0.394 nan 8.370 nan 0.000 0.583 78 Y N -0.040 120.337 120.300 0.129 0.000 2.181 78 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 78 Y C 1.635 177.624 175.900 0.148 0.000 1.146 78 Y CA 2.041 60.233 58.100 0.153 0.000 1.164 78 Y CB -0.091 38.434 38.460 0.108 0.000 0.982 78 Y HN 0.222 nan 8.280 nan 0.000 0.515 79 D N 0.182 120.632 120.400 0.083 0.000 2.123 79 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 79 D C 2.249 178.474 176.300 -0.126 0.000 0.992 79 D CA 1.481 55.466 54.000 -0.025 0.000 0.833 79 D CB -0.529 40.291 40.800 0.034 0.000 0.954 79 D HN 0.510 nan 8.370 nan 0.000 0.455 80 A N 0.476 123.223 122.820 -0.122 0.000 1.930 80 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 80 A C 2.058 179.173 177.584 -0.781 0.000 1.175 80 A CA 0.930 52.804 52.037 -0.272 0.000 0.627 80 A CB -0.867 18.121 19.000 -0.021 0.000 0.815 80 A HN 0.271 nan 8.150 nan 0.000 0.443 81 F N -0.642 118.771 119.950 -0.895 0.000 2.146 81 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 81 F C 1.821 177.144 175.800 -0.794 0.000 1.096 81 F CA 1.501 58.849 58.000 -1.087 0.000 1.275 81 F CB -0.499 38.154 39.000 -0.579 0.000 1.008 81 F HN 0.245 nan 8.300 nan 0.000 0.480 82 F N 1.508 120.850 119.950 -1.013 0.000 2.095 82 F HA -0.186 4.341 4.527 0.000 0.000 0.298 82 F C 2.593 177.965 175.800 -0.714 0.000 1.104 82 F CA 2.286 59.722 58.000 -0.939 0.000 1.232 82 F CB -0.677 37.907 39.000 -0.692 0.000 0.987 82 F HN 0.208 nan 8.300 nan 0.000 0.475 83 E N -0.042 119.900 120.200 -0.430 0.000 2.106 83 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 83 E C 2.263 178.575 176.600 -0.480 0.000 0.984 83 E CA 0.901 57.084 56.400 -0.362 0.000 0.806 83 E CB -0.301 29.279 29.700 -0.201 0.000 0.750 83 E HN 0.425 nan 8.360 nan 0.000 0.458 84 A N 1.588 124.033 122.820 -0.624 0.000 1.908 84 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 84 A C 2.228 179.480 177.584 -0.554 0.000 1.181 84 A CA 1.689 53.403 52.037 -0.539 0.000 0.627 84 A CB -0.588 18.007 19.000 -0.674 0.000 0.818 84 A HN 0.253 nan 8.150 nan 0.000 0.445 85 R N -0.616 119.366 120.500 -0.862 0.000 2.115 85 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 85 R C 1.724 177.678 176.300 -0.577 0.000 1.100 85 R CA 1.257 56.871 56.100 -0.809 0.000 0.980 85 R CB -0.132 29.437 30.300 -1.219 0.000 0.875 85 R HN 0.453 nan 8.270 nan 0.000 0.445 86 E N 0.602 120.430 120.200 -0.620 0.000 2.150 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 86 E C 0.905 177.341 176.600 -0.274 0.000 0.985 86 E CA 0.871 57.005 56.400 -0.445 0.000 0.814 86 E CB -0.102 29.341 29.700 -0.429 0.000 0.752 86 E HN 0.391 nan 8.360 nan 0.000 0.466 87 N N 0.905 119.452 118.700 -0.256 0.000 2.322 87 N HA -0.040 4.700 4.740 -0.000 0.000 0.194 87 N C -0.142 175.295 175.510 -0.120 0.000 1.126 87 N CA 0.029 52.984 53.050 -0.159 0.000 0.845 87 N CB -0.298 38.108 38.487 -0.135 0.000 0.976 87 N HN 0.261 nan 8.380 nan 0.000 0.475 88 N N 0.017 118.630 118.700 -0.145 0.000 2.725 88 N HA -0.275 4.465 4.740 -0.000 0.000 0.251 88 N C -0.639 174.865 175.510 -0.010 0.000 1.031 88 N CA 0.368 53.379 53.050 -0.065 0.000 0.720 88 N CB -0.551 37.917 38.487 -0.031 0.000 0.930 88 N HN 0.292 nan 8.380 nan 0.000 0.543 89 A N -0.206 122.593 122.820 -0.036 0.000 2.806 89 A HA 0.386 4.705 4.320 -0.000 0.000 0.266 89 A C 1.111 178.736 177.584 0.068 0.000 0.926 89 A CA -0.338 51.720 52.037 0.035 0.000 1.068 89 A CB 0.453 19.457 19.000 0.006 0.000 1.189 89 A HN 0.175 nan 8.150 nan 0.000 0.481 90 V N -0.838 119.112 119.914 0.060 0.000 2.358 90 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 90 V C 2.144 178.334 176.094 0.159 0.000 1.047 90 V CA 2.170 64.511 62.300 0.069 0.000 1.035 90 V CB -1.103 30.716 31.823 -0.006 0.000 0.658 90 V HN 0.748 nan 8.190 nan 0.000 0.452 91 Y N 0.792 121.199 120.300 0.179 0.000 2.181 91 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 91 Y C 2.575 178.534 175.900 0.099 0.000 1.146 91 Y CA 1.571 59.754 58.100 0.140 0.000 1.164 91 Y CB -0.840 37.679 38.460 0.098 0.000 0.982 91 Y HN 0.186 nan 8.280 nan 0.000 0.515 92 A N -0.125 122.837 122.820 0.236 0.000 1.902 92 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 92 A C 2.095 179.750 177.584 0.118 0.000 1.181 92 A CA 1.627 53.750 52.037 0.144 0.000 0.623 92 A CB -1.359 17.709 19.000 0.114 0.000 0.818 92 A HN 0.534 nan 8.150 nan 0.000 0.443 93 F N 0.679 120.634 119.950 0.009 0.000 2.126 93 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 93 F C 1.623 177.409 175.800 -0.024 0.000 1.096 93 F CA 1.717 59.700 58.000 -0.029 0.000 1.255 93 F CB -0.269 38.694 39.000 -0.061 0.000 0.997 93 F HN 0.127 nan 8.300 nan 0.000 0.479 94 L N -0.035 121.054 121.223 -0.223 0.000 2.554 94 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 94 L C 1.662 178.436 176.870 -0.161 0.000 1.137 94 L CA 0.618 55.279 54.840 -0.299 0.000 0.863 94 L CB -1.036 40.976 42.059 -0.078 0.000 0.985 94 L HN 0.442 nan 8.230 nan 0.000 0.451 95 G N 0.768 109.519 108.800 -0.082 0.000 2.160 95 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 95 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 95 G C -0.069 174.856 174.900 0.042 0.000 1.022 95 G CA -0.036 45.051 45.100 -0.022 0.000 0.741 95 G HN 0.235 nan 8.290 nan 0.000 0.508 96 L N -0.277 121.007 121.223 0.102 0.000 2.319 96 L HA 0.630 4.970 4.340 -0.000 0.000 0.267 96 L C 0.693 177.673 176.870 0.183 0.000 1.011 96 L CA -1.059 53.882 54.840 0.168 0.000 0.818 96 L CB 1.875 44.099 42.059 0.276 0.000 1.316 96 L HN 0.070 nan 8.230 nan 0.000 0.432 97 T N 1.559 116.185 114.554 0.120 0.000 2.832 97 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 97 T C 0.262 174.926 174.700 -0.059 0.000 0.968 97 T CA -0.443 61.681 62.100 0.039 0.000 1.107 97 T CB 1.135 70.004 68.868 0.003 0.000 0.916 97 T HN 0.627 nan 8.240 nan 0.000 0.517 98 A N 6.718 129.462 122.820 -0.126 0.000 2.492 98 A HA 0.399 4.719 4.320 -0.000 0.000 0.254 98 A C -1.831 175.513 177.584 -0.401 0.000 1.091 98 A CA -1.271 50.511 52.037 -0.425 0.000 0.768 98 A CB -0.291 18.594 19.000 -0.191 0.000 1.028 98 A HN 0.548 nan 8.150 nan 0.000 0.498 99 P HA 0.108 nan 4.420 nan 0.000 0.268 99 P C -2.188 174.997 177.300 -0.191 0.000 1.204 99 P CA -1.125 61.792 63.100 -0.306 0.000 0.768 99 P CB 0.283 31.803 31.700 -0.300 0.000 0.842 100 P HA -0.211 nan 4.420 nan 0.000 0.221 100 P C 1.296 178.555 177.300 -0.068 0.000 1.153 100 P CA 2.365 65.416 63.100 -0.082 0.000 0.858 100 P CB -0.308 31.356 31.700 -0.060 0.000 0.783 101 G N -2.172 106.588 108.800 -0.067 0.000 3.277 101 G HA2 0.120 4.080 3.960 -0.000 0.000 0.243 101 G HA3 0.120 4.080 3.960 -0.000 0.000 0.243 101 G C 0.124 174.996 174.900 -0.047 0.000 1.107 101 G CA 0.123 45.194 45.100 -0.048 0.000 0.771 101 G HN 0.370 nan 8.290 nan 0.000 0.544 102 S N -0.349 115.309 115.700 -0.070 0.000 2.592 102 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 102 S C 1.225 175.804 174.600 -0.036 0.000 1.326 102 S CA -0.330 57.836 58.200 -0.056 0.000 1.024 102 S CB 2.296 65.429 63.200 -0.111 0.000 0.921 102 S HN 0.037 nan 8.310 nan 0.000 0.527 103 K N 1.300 121.695 120.400 -0.007 0.000 2.057 103 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 103 K C 2.078 178.676 176.600 -0.004 0.000 1.049 103 K CA 1.977 58.262 56.287 -0.003 0.000 0.931 103 K CB -0.454 32.051 32.500 0.009 0.000 0.714 103 K HN 0.854 nan 8.250 nan 0.000 0.440 104 E N -0.683 119.525 120.200 0.013 0.000 2.085 104 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 104 E C 1.739 178.330 176.600 -0.014 0.000 0.994 104 E CA 1.231 57.643 56.400 0.021 0.000 0.801 104 E CB -0.181 29.570 29.700 0.085 0.000 0.743 104 E HN 0.424 nan 8.360 nan 0.000 0.453 105 A N 1.089 123.877 122.820 -0.052 0.000 1.898 105 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 105 A C 2.074 179.630 177.584 -0.047 0.000 1.181 105 A CA 1.627 53.625 52.037 -0.065 0.000 0.620 105 A CB -0.543 18.398 19.000 -0.099 0.000 0.819 105 A HN 0.420 nan 8.150 nan 0.000 0.442 106 E N 0.017 120.193 120.200 -0.040 0.000 2.051 106 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 106 E C 1.923 178.505 176.600 -0.031 0.000 0.991 106 E CA 1.591 57.970 56.400 -0.034 0.000 0.799 106 E CB -0.142 29.541 29.700 -0.028 0.000 0.748 106 E HN 0.318 nan 8.360 nan 0.000 0.449 107 V N 1.258 121.158 119.914 -0.024 0.000 2.332 107 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 107 V C 2.610 178.689 176.094 -0.025 0.000 1.055 107 V CA 2.199 64.487 62.300 -0.021 0.000 1.038 107 V CB -0.718 31.098 31.823 -0.012 0.000 0.651 107 V HN 0.315 nan 8.190 nan 0.000 0.450 108 Q N 0.702 120.488 119.800 -0.023 0.000 2.084 108 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 108 Q C 2.113 178.090 176.000 -0.040 0.000 0.978 108 Q CA 2.283 58.070 55.803 -0.025 0.000 0.844 108 Q CB -0.639 28.087 28.738 -0.020 0.000 0.898 108 Q HN 0.576 nan 8.270 nan 0.000 0.426 109 A N 0.633 123.426 122.820 -0.045 0.000 1.877 109 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 109 A C 2.037 179.579 177.584 -0.070 0.000 1.186 109 A CA 1.829 53.832 52.037 -0.057 0.000 0.620 109 A CB -0.513 18.455 19.000 -0.053 0.000 0.822 109 A HN 0.414 nan 8.150 nan 0.000 0.443 110 K N -0.693 119.671 120.400 -0.059 0.000 2.057 110 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 110 K C 2.371 178.921 176.600 -0.083 0.000 1.049 110 K CA 1.659 57.906 56.287 -0.066 0.000 0.931 110 K CB -0.218 32.255 32.500 -0.044 0.000 0.714 110 K HN 0.613 nan 8.250 nan 0.000 0.440 111 Q N 0.652 120.413 119.800 -0.064 0.000 2.084 111 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 111 Q C 2.163 178.114 176.000 -0.082 0.000 0.978 111 Q CA 1.458 57.223 55.803 -0.063 0.000 0.844 111 Q CB 0.019 28.735 28.738 -0.037 0.000 0.898 111 Q HN 0.363 nan 8.270 nan 0.000 0.426 112 Q N -0.230 119.523 119.800 -0.079 0.000 2.119 112 Q HA -0.103 4.236 4.340 -0.000 0.000 0.201 112 Q C 2.105 178.028 176.000 -0.129 0.000 0.972 112 Q CA 1.071 56.826 55.803 -0.080 0.000 0.847 112 Q CB -0.124 28.575 28.738 -0.065 0.000 0.903 112 Q HN 0.361 nan 8.270 nan 0.000 0.433 113 A N 0.977 123.682 122.820 -0.192 0.000 1.902 113 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 113 A C 2.048 179.312 177.584 -0.534 0.000 1.181 113 A CA 1.163 52.981 52.037 -0.365 0.000 0.623 113 A CB -0.600 18.220 19.000 -0.301 0.000 0.818 113 A HN 0.341 nan 8.150 nan 0.000 0.443 114 L N 0.252 121.272 121.223 -0.338 0.000 2.017 114 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 114 L C 2.215 178.853 176.870 -0.387 0.000 1.073 114 L CA 2.467 57.090 54.840 -0.362 0.000 0.745 114 L CB -0.683 41.215 42.059 -0.267 0.000 0.894 114 L HN 0.526 nan 8.230 nan 0.000 0.432 115 E N -1.454 118.623 120.200 -0.205 0.000 2.209 115 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 115 E C 2.001 178.601 176.600 0.001 0.000 0.993 115 E CA 1.103 57.460 56.400 -0.073 0.000 0.819 115 E CB -0.393 29.294 29.700 -0.022 0.000 0.745 115 E HN 0.665 nan 8.360 nan 0.000 0.477 116 H N 0.926 119.927 119.070 -0.115 0.000 2.363 116 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 116 H C 1.595 177.007 175.328 0.141 0.000 1.074 116 H CA 1.573 57.623 56.048 0.003 0.000 1.354 116 H CB -0.073 29.645 29.762 -0.074 0.000 1.397 116 H HN 0.372 nan 8.280 nan 0.000 0.516 117 H N -0.959 118.158 119.070 0.079 0.000 2.456 117 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 117 H C 2.073 177.445 175.328 0.074 0.000 1.079 117 H CA 0.980 57.056 56.048 0.047 0.000 1.322 117 H CB 0.095 29.876 29.762 0.033 0.000 1.388 117 H HN 0.611 nan 8.280 nan 0.000 0.538 118 H N -1.468 117.672 119.070 0.116 0.000 2.395 118 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 118 H C 2.253 177.572 175.328 -0.015 0.000 1.070 118 H CA 0.864 56.944 56.048 0.052 0.000 1.356 118 H CB 0.240 30.032 29.762 0.049 0.000 1.401 118 H HN 0.397 nan 8.280 nan 0.000 0.524 119 H N 0.087 119.151 119.070 -0.009 0.000 2.395 119 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 119 H C 1.010 176.131 175.328 -0.345 0.000 1.070 119 H CA 0.718 56.672 56.048 -0.157 0.000 1.356 119 H CB -0.145 29.529 29.762 -0.146 0.000 1.401 119 H HN 0.273 nan 8.280 nan 0.000 0.524 120 H N 0.891 119.671 119.070 -0.485 0.000 2.790 120 H HA 0.053 4.609 4.556 -0.000 0.000 0.358 120 H C -0.124 174.943 175.328 -0.435 0.000 1.103 120 H CA 0.120 55.865 56.048 -0.504 0.000 1.426 120 H CB 0.383 29.948 29.762 -0.328 0.000 1.424 120 H HN 0.472 nan 8.280 nan 0.000 0.599 121 H N 0.000 118.675 119.070 -0.659 0.000 2.539 121 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 121 H CA 0.000 55.829 56.048 -0.364 0.000 1.023 121 H CB 0.000 29.575 29.762 -0.311 0.000 1.292 121 H HN 0.000 nan 8.280 nan 0.000 0.496