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 1elw_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQVNELKEKG NKALSVGNID DALQCYSEAI KLDPHNHVLY SNRSAAYAKK DATA SEQUENCE GDYQKAYEDG CKTVDLKPDW GKGYSRKAAA LEFLNRFEEA KRTYEEGLKH DATA SEQUENCE EANNPQLKEG LQNMEAR 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 0.000 176.595 176.600 -0.009 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 3 Q N 0.751 120.546 119.800 -0.008 0.000 2.124 3 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 3 Q C 2.130 178.123 176.000 -0.010 0.000 0.977 3 Q CA 2.197 57.995 55.803 -0.009 0.000 0.850 3 Q CB -0.236 28.497 28.738 -0.008 0.000 0.901 3 Q HN 0.467 nan 8.270 nan 0.000 0.429 4 V N 1.394 121.302 119.914 -0.010 0.000 2.307 4 V HA -0.230 3.890 4.120 0.001 0.000 0.245 4 V C 2.120 178.208 176.094 -0.010 0.000 1.045 4 V CA 1.967 64.260 62.300 -0.012 0.000 1.024 4 V CB -0.857 30.956 31.823 -0.016 0.000 0.651 4 V HN 0.490 nan 8.190 nan 0.000 0.449 5 N N 0.235 118.927 118.700 -0.012 0.000 2.166 5 N HA -0.229 4.512 4.740 0.001 0.000 0.186 5 N C 1.903 177.413 175.510 -0.001 0.000 1.019 5 N CA 1.799 54.843 53.050 -0.009 0.000 0.856 5 N CB -0.161 38.319 38.487 -0.012 0.000 0.993 5 N HN 0.632 nan 8.380 nan 0.000 0.426 6 E N 0.135 120.331 120.200 -0.006 0.000 2.038 6 E HA -0.204 4.147 4.350 0.001 0.000 0.195 6 E C 1.917 178.511 176.600 -0.010 0.000 1.000 6 E CA 1.215 57.610 56.400 -0.008 0.000 0.803 6 E CB -0.264 29.429 29.700 -0.011 0.000 0.750 6 E HN 0.410 nan 8.360 nan 0.000 0.448 7 L N 0.781 121.998 121.223 -0.011 0.000 2.083 7 L HA -0.171 4.170 4.340 0.001 0.000 0.209 7 L C 2.884 179.758 176.870 0.006 0.000 1.083 7 L CA 1.385 56.214 54.840 -0.019 0.000 0.752 7 L CB -0.416 41.633 42.059 -0.017 0.000 0.899 7 L HN 0.182 nan 8.230 nan 0.000 0.433 8 K N -0.023 120.408 120.400 0.052 0.000 2.026 8 K HA -0.204 4.116 4.320 0.001 0.000 0.208 8 K C 2.001 178.674 176.600 0.122 0.000 1.048 8 K CA 1.325 57.698 56.287 0.145 0.000 0.929 8 K CB 0.092 32.639 32.500 0.079 0.000 0.713 8 K HN 0.191 nan 8.250 nan 0.000 0.439 9 E N 0.912 121.141 120.200 0.048 0.000 2.110 9 E HA -0.188 4.163 4.350 0.001 0.000 0.193 9 E C 1.897 178.495 176.600 -0.003 0.000 0.988 9 E CA 1.046 57.464 56.400 0.029 0.000 0.804 9 E CB -0.046 29.661 29.700 0.011 0.000 0.745 9 E HN 0.321 nan 8.360 nan 0.000 0.458 10 K N 0.121 120.501 120.400 -0.033 0.000 2.057 10 K HA -0.100 4.220 4.320 0.001 0.000 0.207 10 K C 2.129 178.646 176.600 -0.138 0.000 1.049 10 K CA 1.336 57.580 56.287 -0.072 0.000 0.931 10 K CB -0.288 32.165 32.500 -0.078 0.000 0.714 10 K HN 0.150 nan 8.250 nan 0.000 0.440 11 G N 0.600 109.272 108.800 -0.215 0.000 2.402 11 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 11 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 11 G C 1.073 175.805 174.900 -0.281 0.000 1.162 11 G CA 1.016 45.793 45.100 -0.537 0.000 0.777 11 G HN 0.405 nan 8.290 nan 0.000 0.539 12 N N 0.327 119.033 118.700 0.010 0.000 2.104 12 N HA -0.093 4.647 4.740 0.001 0.000 0.190 12 N C 2.163 177.683 175.510 0.017 0.000 1.024 12 N CA 0.976 54.085 53.050 0.098 0.000 0.853 12 N CB -0.106 38.448 38.487 0.113 0.000 1.008 12 N HN 0.292 nan 8.380 nan 0.000 0.424 13 K N 0.917 121.306 120.400 -0.018 0.000 2.057 13 K HA -0.038 4.282 4.320 0.001 0.000 0.206 13 K C 2.239 178.813 176.600 -0.044 0.000 1.050 13 K CA 1.061 57.333 56.287 -0.025 0.000 0.935 13 K CB -0.114 32.369 32.500 -0.029 0.000 0.715 13 K HN 0.139 nan 8.250 nan 0.000 0.439 14 A N 1.554 124.323 122.820 -0.085 0.000 1.902 14 A HA -0.167 4.153 4.320 0.001 0.000 0.217 14 A C 2.115 179.655 177.584 -0.074 0.000 1.181 14 A CA 1.198 53.177 52.037 -0.096 0.000 0.623 14 A CB -0.538 18.369 19.000 -0.155 0.000 0.818 14 A HN 0.197 nan 8.150 nan 0.000 0.443 15 L N 0.812 121.994 121.223 -0.069 0.000 2.083 15 L HA -0.140 4.200 4.340 0.001 0.000 0.209 15 L C 2.827 179.698 176.870 0.002 0.000 1.083 15 L CA 2.573 57.402 54.840 -0.019 0.000 0.752 15 L CB -0.594 41.490 42.059 0.042 0.000 0.899 15 L HN 0.546 nan 8.230 nan 0.000 0.433 16 S N -1.243 114.460 115.700 0.005 0.000 2.419 16 S HA -0.109 4.361 4.470 0.001 0.000 0.233 16 S C 1.590 176.192 174.600 0.003 0.000 1.016 16 S CA 1.033 59.239 58.200 0.011 0.000 0.974 16 S CB -1.062 62.146 63.200 0.013 0.000 0.786 16 S HN 0.362 nan 8.310 nan 0.000 0.492 17 V N -2.188 117.720 119.914 -0.010 0.000 3.514 17 V HA 0.685 4.805 4.120 0.001 0.000 0.301 17 V C 1.419 177.505 176.094 -0.013 0.000 1.346 17 V CA 0.033 62.326 62.300 -0.011 0.000 1.156 17 V CB -1.020 30.792 31.823 -0.017 0.000 1.029 17 V HN 0.779 nan 8.190 nan 0.000 0.428 18 G N 1.210 110.003 108.800 -0.011 0.000 2.143 18 G HA2 -0.305 3.656 3.960 0.001 0.000 0.249 18 G HA3 -0.305 3.656 3.960 0.001 0.000 0.249 18 G C -0.008 174.877 174.900 -0.024 0.000 0.981 18 G CA 0.390 45.483 45.100 -0.012 0.000 0.665 18 G HN 0.676 nan 8.290 nan 0.000 0.528 19 N N 0.458 119.135 118.700 -0.038 0.000 3.034 19 N HA 0.459 5.199 4.740 0.001 0.000 0.265 19 N C 1.736 177.203 175.510 -0.073 0.000 1.166 19 N CA -0.514 52.504 53.050 -0.052 0.000 1.081 19 N CB 0.297 38.749 38.487 -0.059 0.000 1.378 19 N HN 0.344 nan 8.380 nan 0.000 0.520 20 I N 0.181 120.714 120.570 -0.061 0.000 2.226 20 I HA -0.245 3.925 4.170 0.001 0.000 0.245 20 I C 1.399 177.451 176.117 -0.110 0.000 1.100 20 I CA 1.079 62.333 61.300 -0.077 0.000 1.374 20 I CB -0.012 37.956 38.000 -0.054 0.000 1.057 20 I HN 0.332 nan 8.210 nan 0.000 0.413 21 D N 0.889 121.237 120.400 -0.088 0.000 2.178 21 D HA -0.170 4.470 4.640 0.001 0.000 0.201 21 D C 1.768 177.998 176.300 -0.116 0.000 0.980 21 D CA 1.173 55.119 54.000 -0.090 0.000 0.842 21 D CB -0.294 40.472 40.800 -0.057 0.000 0.948 21 D HN 0.283 nan 8.370 nan 0.000 0.472 22 D N 0.066 120.394 120.400 -0.120 0.000 2.144 22 D HA -0.041 4.600 4.640 0.001 0.000 0.200 22 D C 2.011 178.175 176.300 -0.227 0.000 0.978 22 D CA 1.074 54.990 54.000 -0.141 0.000 0.833 22 D CB -0.240 40.490 40.800 -0.117 0.000 0.961 22 D HN 0.122 nan 8.370 nan 0.000 0.470 23 A N 0.710 123.368 122.820 -0.271 0.000 1.877 23 A HA -0.130 4.190 4.320 0.001 0.000 0.216 23 A C 2.370 179.607 177.584 -0.580 0.000 1.186 23 A CA 0.952 52.690 52.037 -0.498 0.000 0.620 23 A CB -0.831 17.954 19.000 -0.358 0.000 0.822 23 A HN 0.212 nan 8.150 nan 0.000 0.443 24 L N -0.954 120.084 121.223 -0.308 0.000 2.083 24 L HA -0.257 4.084 4.340 0.001 0.000 0.209 24 L C 2.902 179.672 176.870 -0.167 0.000 1.083 24 L CA 1.846 56.549 54.840 -0.229 0.000 0.752 24 L CB -0.514 41.373 42.059 -0.286 0.000 0.899 24 L HN 0.579 nan 8.230 nan 0.000 0.433 25 Q N -0.626 119.074 119.800 -0.167 0.000 2.079 25 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 25 Q C 2.504 178.425 176.000 -0.132 0.000 0.974 25 Q CA 2.012 57.746 55.803 -0.116 0.000 0.840 25 Q CB -0.045 28.633 28.738 -0.101 0.000 0.898 25 Q HN 0.585 nan 8.270 nan 0.000 0.430 26 C N -0.004 119.162 119.300 -0.223 0.000 2.432 26 C HA -0.143 4.318 4.460 0.001 0.000 0.277 26 C C 2.420 177.332 174.990 -0.130 0.000 1.249 26 C CA 0.478 59.365 59.018 -0.218 0.000 1.725 26 C CB -1.216 26.322 27.740 -0.338 0.000 2.028 26 C HN 0.586 nan 8.230 nan 0.000 0.477 27 Y N 1.493 121.725 120.300 -0.113 0.000 2.224 27 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 27 Y C 2.817 178.623 175.900 -0.155 0.000 1.146 27 Y CA 1.378 59.395 58.100 -0.139 0.000 1.182 27 Y CB -1.308 37.058 38.460 -0.157 0.000 0.983 27 Y HN 0.260 nan 8.280 nan 0.000 0.524 28 S N -0.409 115.307 115.700 0.027 0.000 2.383 28 S HA -0.205 4.265 4.470 0.001 0.000 0.227 28 S C 1.986 176.567 174.600 -0.032 0.000 1.026 28 S CA 1.307 59.495 58.200 -0.019 0.000 0.981 28 S CB -0.226 62.973 63.200 -0.002 0.000 0.818 28 S HN 0.548 nan 8.310 nan 0.000 0.472 29 E N 1.110 121.291 120.200 -0.032 0.000 2.106 29 E HA -0.097 4.253 4.350 0.001 0.000 0.192 29 E C 2.118 178.700 176.600 -0.030 0.000 0.984 29 E CA 0.885 57.267 56.400 -0.030 0.000 0.806 29 E CB -0.192 29.486 29.700 -0.036 0.000 0.750 29 E HN 0.483 nan 8.360 nan 0.000 0.458 30 A N 0.959 123.762 122.820 -0.027 0.000 1.930 30 A HA -0.130 4.191 4.320 0.001 0.000 0.217 30 A C 2.114 179.662 177.584 -0.060 0.000 1.175 30 A CA 0.988 53.007 52.037 -0.029 0.000 0.627 30 A CB -0.510 18.487 19.000 -0.005 0.000 0.815 30 A HN 0.309 nan 8.150 nan 0.000 0.443 31 I N -0.708 119.796 120.570 -0.109 0.000 2.286 31 I HA -0.246 3.925 4.170 0.001 0.000 0.248 31 I C 2.516 178.591 176.117 -0.070 0.000 1.115 31 I CA 1.585 62.778 61.300 -0.179 0.000 1.392 31 I CB -0.181 37.611 38.000 -0.348 0.000 1.065 31 I HN 0.347 nan 8.210 nan 0.000 0.418 32 K N 1.091 121.466 120.400 -0.041 0.000 2.057 32 K HA -0.148 4.172 4.320 0.001 0.000 0.207 32 K C 2.099 178.700 176.600 0.001 0.000 1.049 32 K CA 1.290 57.572 56.287 -0.009 0.000 0.931 32 K CB 0.017 32.512 32.500 -0.008 0.000 0.714 32 K HN 0.283 nan 8.250 nan 0.000 0.440 33 L N -0.254 120.966 121.223 -0.005 0.000 2.156 33 L HA -0.063 4.277 4.340 0.001 0.000 0.208 33 L C 0.638 177.520 176.870 0.020 0.000 1.095 33 L CA 0.627 55.470 54.840 0.005 0.000 0.770 33 L CB 0.083 42.140 42.059 -0.003 0.000 0.914 33 L HN 0.120 nan 8.230 nan 0.000 0.439 34 D N -0.758 119.652 120.400 0.016 0.000 2.552 34 D HA 0.139 4.780 4.640 0.001 0.000 0.285 34 D C -1.828 174.512 176.300 0.067 0.000 1.206 34 D CA -1.726 52.302 54.000 0.047 0.000 0.826 34 D CB 0.941 41.754 40.800 0.022 0.000 1.179 34 D HN -0.095 nan 8.370 nan 0.000 0.508 35 P HA -0.097 nan 4.420 nan 0.000 0.231 35 P C 0.547 177.907 177.300 0.100 0.000 1.158 35 P CA 0.682 63.839 63.100 0.095 0.000 0.763 35 P CB 0.221 31.937 31.700 0.028 0.000 0.805 36 H N -1.500 117.666 119.070 0.159 0.000 2.542 36 H HA 0.151 4.707 4.556 0.001 0.000 0.283 36 H C 0.436 175.868 175.328 0.173 0.000 1.059 36 H CA -0.282 55.852 56.048 0.143 0.000 1.162 36 H CB 0.159 29.965 29.762 0.073 0.000 1.539 36 H HN 0.094 nan 8.280 nan 0.000 0.543 37 N N 2.204 121.057 118.700 0.255 0.000 2.439 37 N HA -0.064 4.676 4.740 0.001 0.000 0.243 37 N C 1.427 177.034 175.510 0.162 0.000 1.088 37 N CA -0.056 53.073 53.050 0.131 0.000 0.940 37 N CB 0.191 38.674 38.487 -0.005 0.000 1.180 37 N HN 0.443 nan 8.380 nan 0.000 0.505 38 H N 2.430 121.561 119.070 0.102 0.000 2.422 38 H HA -0.078 4.479 4.556 0.001 0.000 0.298 38 H C 1.215 176.594 175.328 0.086 0.000 1.098 38 H CA 1.002 57.122 56.048 0.120 0.000 1.315 38 H CB -0.346 29.419 29.762 0.005 0.000 1.382 38 H HN 0.250 nan 8.280 nan 0.000 0.523 39 V N 1.852 121.379 119.914 -0.644 0.000 2.407 39 V HA -0.223 3.898 4.120 0.001 0.000 0.248 39 V C 3.077 179.045 176.094 -0.210 0.000 1.055 39 V CA 1.420 63.469 62.300 -0.418 0.000 1.049 39 V CB -0.609 30.918 31.823 -0.493 0.000 0.662 39 V HN 0.266 nan 8.190 nan 0.000 0.455 40 L N -1.555 119.537 121.223 -0.218 0.000 2.056 40 L HA -0.178 4.162 4.340 0.001 0.000 0.207 40 L C 2.529 179.207 176.870 -0.320 0.000 1.078 40 L CA 1.815 56.471 54.840 -0.306 0.000 0.749 40 L CB -0.741 41.130 42.059 -0.313 0.000 0.901 40 L HN 0.292 nan 8.230 nan 0.000 0.433 41 Y N -0.688 119.556 120.300 -0.093 0.000 2.242 41 Y HA -0.213 4.338 4.550 0.001 0.000 0.291 41 Y C 3.079 178.961 175.900 -0.030 0.000 1.137 41 Y CA 1.527 59.602 58.100 -0.040 0.000 1.181 41 Y CB -0.453 38.005 38.460 -0.003 0.000 0.989 41 Y HN 0.121 nan 8.280 nan 0.000 0.527 42 S N 0.161 115.957 115.700 0.161 0.000 2.368 42 S HA -0.183 4.287 4.470 0.001 0.000 0.224 42 S C 1.911 176.513 174.600 0.003 0.000 1.029 42 S CA 1.651 59.943 58.200 0.154 0.000 0.988 42 S CB -0.313 63.106 63.200 0.365 0.000 0.838 42 S HN 0.446 nan 8.310 nan 0.000 0.462 43 N N 1.219 119.808 118.700 -0.184 0.000 2.188 43 N HA -0.004 4.736 4.740 0.001 0.000 0.184 43 N C 1.828 177.056 175.510 -0.471 0.000 1.018 43 N CA 0.908 53.703 53.050 -0.426 0.000 0.858 43 N CB -0.463 37.476 38.487 -0.914 0.000 0.989 43 N HN 0.447 nan 8.380 nan 0.000 0.426 44 R N 0.188 120.424 120.500 -0.441 0.000 2.115 44 R HA 0.021 4.362 4.340 0.001 0.000 0.230 44 R C 2.179 178.502 176.300 0.039 0.000 1.111 44 R CA 1.022 57.024 56.100 -0.162 0.000 0.976 44 R CB -0.211 30.050 30.300 -0.066 0.000 0.870 44 R HN 0.109 nan 8.270 nan 0.000 0.445 45 S N -0.121 115.646 115.700 0.113 0.000 2.368 45 S HA -0.145 4.325 4.470 0.001 0.000 0.225 45 S C 1.942 176.650 174.600 0.179 0.000 1.030 45 S CA 1.275 59.600 58.200 0.209 0.000 0.999 45 S CB -0.186 63.107 63.200 0.155 0.000 0.844 45 S HN 0.515 nan 8.310 nan 0.000 0.459 46 A N 1.397 124.279 122.820 0.103 0.000 1.877 46 A HA 0.150 4.471 4.320 0.001 0.000 0.216 46 A C 2.486 180.134 177.584 0.107 0.000 1.186 46 A CA 1.978 54.081 52.037 0.111 0.000 0.620 46 A CB -1.446 17.600 19.000 0.076 0.000 0.822 46 A HN 0.773 nan 8.150 nan 0.000 0.443 47 A N -1.510 121.354 122.820 0.073 0.000 1.902 47 A HA -0.075 4.245 4.320 0.001 0.000 0.217 47 A C 2.093 179.676 177.584 -0.002 0.000 1.181 47 A CA 1.624 53.680 52.037 0.032 0.000 0.623 47 A CB -0.815 18.206 19.000 0.036 0.000 0.818 47 A HN 0.551 nan 8.150 nan 0.000 0.443 48 Y N -0.039 120.291 120.300 0.050 0.000 2.224 48 Y HA -0.095 4.455 4.550 0.001 0.000 0.289 48 Y C 2.914 178.781 175.900 -0.055 0.000 1.146 48 Y CA 0.577 58.674 58.100 -0.005 0.000 1.182 48 Y CB -0.753 37.718 38.460 0.018 0.000 0.983 48 Y HN 0.334 nan 8.280 nan 0.000 0.524 49 A N -0.047 122.881 122.820 0.179 0.000 1.933 49 A HA -0.197 4.123 4.320 0.001 0.000 0.218 49 A C 2.208 179.794 177.584 0.003 0.000 1.175 49 A CA 1.731 53.834 52.037 0.110 0.000 0.628 49 A CB -0.480 18.657 19.000 0.229 0.000 0.814 49 A HN 0.401 nan 8.150 nan 0.000 0.444 50 K N -0.407 120.021 120.400 0.046 0.000 2.097 50 K HA -0.125 4.195 4.320 0.001 0.000 0.205 50 K C 2.129 178.712 176.600 -0.029 0.000 1.050 50 K CA 1.522 57.826 56.287 0.028 0.000 0.938 50 K CB -0.102 32.426 32.500 0.047 0.000 0.718 50 K HN 0.510 nan 8.250 nan 0.000 0.442 51 K N -0.103 120.269 120.400 -0.046 0.000 2.217 51 K HA -0.104 4.216 4.320 0.001 0.000 0.202 51 K C 0.753 177.245 176.600 -0.180 0.000 1.051 51 K CA 1.255 57.499 56.287 -0.072 0.000 0.952 51 K CB 0.191 32.682 32.500 -0.016 0.000 0.736 51 K HN 0.288 nan 8.250 nan 0.000 0.453 52 G N 1.321 109.905 108.800 -0.360 0.000 2.134 52 G HA2 -0.189 3.772 3.960 0.001 0.000 0.209 52 G HA3 -0.189 3.772 3.960 0.001 0.000 0.209 52 G C -0.536 173.775 174.900 -0.982 0.000 0.993 52 G CA 0.169 44.781 45.100 -0.812 0.000 0.669 52 G HN 0.464 nan 8.290 nan 0.000 0.519 53 D N 0.134 120.189 120.400 -0.574 0.000 2.499 53 D HA 0.453 5.093 4.640 0.001 0.000 0.225 53 D C 1.197 177.310 176.300 -0.312 0.000 1.124 53 D CA -0.837 52.935 54.000 -0.379 0.000 0.938 53 D CB 0.004 40.705 40.800 -0.165 0.000 1.014 53 D HN 0.216 nan 8.370 nan 0.000 0.517 54 Y N 1.253 121.499 120.300 -0.090 0.000 2.373 54 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 54 Y C 2.322 178.220 175.900 -0.004 0.000 1.129 54 Y CA 0.537 58.606 58.100 -0.052 0.000 1.226 54 Y CB -0.448 37.985 38.460 -0.044 0.000 1.000 54 Y HN 0.357 nan 8.280 nan 0.000 0.549 55 Q N 1.210 121.053 119.800 0.071 0.000 2.046 55 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 55 Q C 1.831 177.841 176.000 0.017 0.000 0.975 55 Q CA 1.873 57.711 55.803 0.059 0.000 0.836 55 Q CB -0.148 28.587 28.738 -0.004 0.000 0.896 55 Q HN 0.352 nan 8.270 nan 0.000 0.428 56 K N -0.438 119.853 120.400 -0.181 0.000 2.097 56 K HA -0.006 4.314 4.320 0.001 0.000 0.205 56 K C 2.029 178.519 176.600 -0.182 0.000 1.050 56 K CA 0.886 56.933 56.287 -0.400 0.000 0.938 56 K CB -0.205 31.606 32.500 -1.149 0.000 0.718 56 K HN 0.289 nan 8.250 nan 0.000 0.442 57 A N 0.838 123.663 122.820 0.010 0.000 1.908 57 A HA -0.222 4.098 4.320 0.001 0.000 0.218 57 A C 2.049 179.745 177.584 0.186 0.000 1.181 57 A CA 1.373 53.533 52.037 0.204 0.000 0.627 57 A CB -0.722 18.447 19.000 0.280 0.000 0.818 57 A HN 0.419 nan 8.150 nan 0.000 0.445 58 Y N 0.907 121.237 120.300 0.051 0.000 2.145 58 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 58 Y C 2.201 178.096 175.900 -0.008 0.000 1.145 58 Y CA 2.105 60.216 58.100 0.019 0.000 1.148 58 Y CB -0.500 37.963 38.460 0.005 0.000 0.981 58 Y HN 0.497 nan 8.280 nan 0.000 0.507 59 E N -0.262 119.869 120.200 -0.114 0.000 2.085 59 E HA -0.230 4.121 4.350 0.001 0.000 0.194 59 E C 1.749 178.248 176.600 -0.168 0.000 0.994 59 E CA 1.426 57.698 56.400 -0.213 0.000 0.801 59 E CB -0.164 29.483 29.700 -0.087 0.000 0.743 59 E HN 0.506 nan 8.360 nan 0.000 0.453 60 D N -0.264 120.124 120.400 -0.021 0.000 2.178 60 D HA -0.075 4.566 4.640 0.001 0.000 0.202 60 D C 1.965 178.265 176.300 0.000 0.000 0.974 60 D CA 1.110 55.162 54.000 0.085 0.000 0.841 60 D CB -0.466 40.482 40.800 0.246 0.000 0.953 60 D HN 0.259 nan 8.370 nan 0.000 0.478 61 G N 0.136 108.904 108.800 -0.054 0.000 2.402 61 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 61 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 61 G C 1.926 176.690 174.900 -0.226 0.000 1.162 61 G CA 0.813 45.856 45.100 -0.094 0.000 0.777 61 G HN 0.307 nan 8.290 nan 0.000 0.539 62 C N 0.191 119.273 119.300 -0.364 0.000 2.429 62 C HA 0.030 4.491 4.460 0.001 0.000 0.277 62 C C 2.752 177.555 174.990 -0.311 0.000 1.262 62 C CA 1.238 60.019 59.018 -0.395 0.000 1.733 62 C CB -0.456 26.973 27.740 -0.518 0.000 2.010 62 C HN 0.491 nan 8.230 nan 0.000 0.483 63 K N 1.048 121.263 120.400 -0.309 0.000 2.097 63 K HA -0.107 4.213 4.320 0.001 0.000 0.206 63 K C 1.852 178.249 176.600 -0.338 0.000 1.049 63 K CA 1.898 57.945 56.287 -0.400 0.000 0.933 63 K CB -0.628 31.483 32.500 -0.648 0.000 0.717 63 K HN 0.461 nan 8.250 nan 0.000 0.442 64 T N -0.033 114.408 114.554 -0.189 0.000 2.708 64 T HA -0.107 4.243 4.350 0.001 0.000 0.266 64 T C 1.789 176.435 174.700 -0.090 0.000 1.037 64 T CA 1.542 63.633 62.100 -0.015 0.000 1.146 64 T CB -0.294 68.645 68.868 0.119 0.000 0.865 64 T HN -0.021 nan 8.240 nan 0.000 0.435 65 V N 2.029 121.791 119.914 -0.253 0.000 2.343 65 V HA -0.163 3.958 4.120 0.001 0.000 0.247 65 V C 2.353 178.289 176.094 -0.263 0.000 1.051 65 V CA 1.696 63.747 62.300 -0.414 0.000 1.036 65 V CB -0.613 30.829 31.823 -0.634 0.000 0.654 65 V HN 0.396 nan 8.190 nan 0.000 0.451 66 D N 0.165 120.433 120.400 -0.220 0.000 2.123 66 D HA -0.140 4.501 4.640 0.001 0.000 0.196 66 D C 2.099 178.328 176.300 -0.117 0.000 0.992 66 D CA 1.323 55.227 54.000 -0.160 0.000 0.833 66 D CB -0.227 40.468 40.800 -0.176 0.000 0.954 66 D HN 0.346 nan 8.370 nan 0.000 0.455 67 L N -0.890 120.260 121.223 -0.121 0.000 2.109 67 L HA -0.037 4.303 4.340 0.001 0.000 0.207 67 L C 1.027 177.850 176.870 -0.079 0.000 1.086 67 L CA 0.752 55.559 54.840 -0.055 0.000 0.760 67 L CB 0.075 42.127 42.059 -0.011 0.000 0.910 67 L HN -0.142 nan 8.230 nan 0.000 0.437 68 K N -0.293 120.038 120.400 -0.115 0.000 2.920 68 K HA 0.205 4.525 4.320 0.001 0.000 0.175 68 K C -1.939 174.615 176.600 -0.077 0.000 1.099 68 K CA -1.633 54.552 56.287 -0.170 0.000 0.939 68 K CB 0.790 33.026 32.500 -0.439 0.000 1.148 68 K HN -0.233 nan 8.250 nan 0.000 0.613 69 P HA -0.108 nan 4.420 nan 0.000 0.225 69 P C -0.020 177.168 177.300 -0.187 0.000 1.148 69 P CA 0.926 63.917 63.100 -0.182 0.000 0.779 69 P CB 0.466 32.038 31.700 -0.212 0.000 0.780 70 D N -2.000 118.415 120.400 0.024 0.000 2.347 70 D HA -0.032 4.608 4.640 0.001 0.000 0.213 70 D C 0.083 176.559 176.300 0.292 0.000 0.985 70 D CA 0.226 54.336 54.000 0.184 0.000 0.879 70 D CB -0.357 40.553 40.800 0.184 0.000 0.919 70 D HN 0.180 nan 8.370 nan 0.000 0.526 71 W N 1.700 123.037 121.300 0.062 0.000 2.387 71 W HA 0.414 5.074 4.660 0.000 0.000 0.310 71 W C 1.467 178.121 176.519 0.225 0.000 1.181 71 W CA -1.048 56.355 57.345 0.096 0.000 1.333 71 W CB 0.674 30.149 29.460 0.024 0.000 1.286 71 W HN -0.092 nan 8.180 nan 0.000 0.455 72 G N 3.957 112.783 108.800 0.044 0.000 2.442 72 G HA2 -0.352 3.608 3.960 0.001 0.000 0.219 72 G HA3 -0.352 3.608 3.960 0.001 0.000 0.219 72 G C 1.486 176.265 174.900 -0.201 0.000 1.141 72 G CA 0.980 46.080 45.100 0.000 0.000 0.763 72 G HN 0.545 nan 8.290 nan 0.000 0.554 73 K N 0.316 120.205 120.400 -0.851 0.000 2.209 73 K HA -0.017 4.304 4.320 0.001 0.000 0.204 73 K C 2.585 178.812 176.600 -0.621 0.000 1.048 73 K CA 1.118 56.871 56.287 -0.891 0.000 0.940 73 K CB -0.437 31.171 32.500 -1.488 0.000 0.729 73 K HN 0.252 nan 8.250 nan 0.000 0.451 74 G N -0.231 108.253 108.800 -0.527 0.000 2.422 74 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 74 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 74 G C 1.059 175.804 174.900 -0.257 0.000 1.146 74 G CA 0.769 45.732 45.100 -0.228 0.000 0.769 74 G HN 0.320 nan 8.290 nan 0.000 0.547 75 Y N 1.344 121.561 120.300 -0.139 0.000 2.242 75 Y HA -0.041 4.510 4.550 0.000 0.000 0.291 75 Y C 3.266 179.087 175.900 -0.132 0.000 1.137 75 Y CA 1.215 59.245 58.100 -0.117 0.000 1.181 75 Y CB -0.145 38.267 38.460 -0.080 0.000 0.989 75 Y HN 0.140 nan 8.280 nan 0.000 0.527 76 S N -0.268 115.462 115.700 0.049 0.000 2.382 76 S HA -0.153 4.317 4.470 0.001 0.000 0.228 76 S C 2.105 176.715 174.600 0.017 0.000 1.027 76 S CA 0.859 59.099 58.200 0.067 0.000 0.991 76 S CB -0.115 63.115 63.200 0.050 0.000 0.823 76 S HN 0.320 nan 8.310 nan 0.000 0.469 77 R N 1.600 122.085 120.500 -0.025 0.000 2.070 77 R HA -0.013 4.327 4.340 0.001 0.000 0.233 77 R C 2.341 178.663 176.300 0.037 0.000 1.137 77 R CA 1.323 57.436 56.100 0.022 0.000 0.945 77 R CB -0.821 29.485 30.300 0.010 0.000 0.845 77 R HN 0.419 nan 8.270 nan 0.000 0.430 78 K N 0.347 120.730 120.400 -0.028 0.000 2.032 78 K HA -0.088 4.232 4.320 0.001 0.000 0.209 78 K C 1.981 178.602 176.600 0.036 0.000 1.048 78 K CA 1.576 57.864 56.287 0.002 0.000 0.927 78 K CB -0.105 32.336 32.500 -0.099 0.000 0.712 78 K HN 0.141 nan 8.250 nan 0.000 0.441 79 A N 0.839 123.585 122.820 -0.124 0.000 1.930 79 A HA -0.053 4.267 4.320 0.001 0.000 0.217 79 A C 2.279 179.779 177.584 -0.139 0.000 1.175 79 A CA 1.708 53.559 52.037 -0.310 0.000 0.627 79 A CB -0.678 17.710 19.000 -1.021 0.000 0.815 79 A HN 0.489 nan 8.150 nan 0.000 0.443 80 A N -0.065 122.745 122.820 -0.016 0.000 1.902 80 A HA 0.178 4.498 4.320 0.001 0.000 0.217 80 A C 2.484 180.108 177.584 0.066 0.000 1.181 80 A CA 1.968 54.015 52.037 0.016 0.000 0.623 80 A CB -0.946 18.118 19.000 0.108 0.000 0.818 80 A HN 1.007 nan 8.150 nan 0.000 0.443 81 A N -0.251 122.682 122.820 0.189 0.000 1.902 81 A HA -0.030 4.290 4.320 0.001 0.000 0.217 81 A C 2.151 179.770 177.584 0.059 0.000 1.181 81 A CA 1.460 53.659 52.037 0.270 0.000 0.623 81 A CB -0.598 18.600 19.000 0.330 0.000 0.818 81 A HN 0.467 nan 8.150 nan 0.000 0.443 82 L N -0.622 120.573 121.223 -0.046 0.000 2.083 82 L HA -0.214 4.127 4.340 0.001 0.000 0.209 82 L C 2.615 179.267 176.870 -0.365 0.000 1.083 82 L CA 1.576 56.271 54.840 -0.242 0.000 0.752 82 L CB -0.548 41.383 42.059 -0.212 0.000 0.899 82 L HN 0.483 nan 8.230 nan 0.000 0.433 83 E N -0.242 119.767 120.200 -0.319 0.000 2.051 83 E HA -0.217 4.134 4.350 0.001 0.000 0.192 83 E C 2.178 178.488 176.600 -0.484 0.000 0.991 83 E CA 1.345 57.474 56.400 -0.451 0.000 0.799 83 E CB -0.205 29.391 29.700 -0.173 0.000 0.748 83 E HN 0.423 nan 8.360 nan 0.000 0.449 84 F N 0.823 120.540 119.950 -0.388 0.000 2.202 84 F HA -0.151 4.376 4.527 0.000 0.000 0.301 84 F C 2.056 177.570 175.800 -0.476 0.000 1.082 84 F CA 0.604 58.243 58.000 -0.602 0.000 1.313 84 F CB -0.012 38.229 39.000 -1.265 0.000 1.024 84 F HN -0.026 nan 8.300 nan 0.000 0.495 85 L N 0.008 121.110 121.223 -0.201 0.000 2.610 85 L HA -0.038 4.302 4.340 0.001 0.000 0.232 85 L C 0.221 176.918 176.870 -0.287 0.000 1.149 85 L CA 0.197 54.929 54.840 -0.180 0.000 0.872 85 L CB -0.612 41.322 42.059 -0.209 0.000 0.992 85 L HN 0.229 nan 8.230 nan 0.000 0.447 86 N N 1.100 119.491 118.700 -0.514 0.000 2.754 86 N HA -0.205 4.535 4.740 0.001 0.000 0.248 86 N C 0.003 175.116 175.510 -0.662 0.000 1.093 86 N CA 0.845 53.468 53.050 -0.711 0.000 0.699 86 N CB -1.020 37.380 38.487 -0.144 0.000 1.016 86 N HN 0.412 nan 8.380 nan 0.000 0.552 87 R N -0.100 119.966 120.500 -0.723 0.000 3.301 87 R HA 0.255 4.596 4.340 0.001 0.000 0.286 87 R C 0.566 176.639 176.300 -0.379 0.000 1.386 87 R CA -0.401 55.458 56.100 -0.402 0.000 1.607 87 R CB -0.134 29.973 30.300 -0.322 0.000 1.305 87 R HN 0.023 nan 8.270 nan 0.000 0.637 88 F N 0.460 120.385 119.950 -0.042 0.000 2.234 88 F HA -0.119 4.408 4.527 0.001 0.000 0.299 88 F C 2.151 177.948 175.800 -0.004 0.000 1.087 88 F CA 0.870 58.858 58.000 -0.020 0.000 1.340 88 F CB 0.177 39.168 39.000 -0.016 0.000 1.031 88 F HN 0.227 nan 8.300 nan 0.000 0.500 89 E N 0.630 120.915 120.200 0.141 0.000 2.072 89 E HA -0.172 4.179 4.350 0.001 0.000 0.191 89 E C 2.077 178.708 176.600 0.051 0.000 0.985 89 E CA 1.181 57.634 56.400 0.089 0.000 0.801 89 E CB -0.395 29.340 29.700 0.059 0.000 0.750 89 E HN 0.530 nan 8.360 nan 0.000 0.452 90 E N 0.606 120.809 120.200 0.005 0.000 2.106 90 E HA -0.080 4.270 4.350 0.001 0.000 0.192 90 E C 2.028 178.612 176.600 -0.027 0.000 0.984 90 E CA 0.842 57.233 56.400 -0.015 0.000 0.806 90 E CB -0.073 29.593 29.700 -0.057 0.000 0.750 90 E HN 0.185 nan 8.360 nan 0.000 0.458 91 A N 1.920 124.712 122.820 -0.047 0.000 1.883 91 A HA -0.268 4.052 4.320 0.001 0.000 0.217 91 A C 2.084 179.649 177.584 -0.032 0.000 1.186 91 A CA 1.812 53.789 52.037 -0.100 0.000 0.624 91 A CB -0.432 18.558 19.000 -0.017 0.000 0.822 91 A HN 0.092 nan 8.150 nan 0.000 0.444 92 K N -0.469 120.019 120.400 0.145 0.000 2.057 92 K HA -0.152 4.168 4.320 0.001 0.000 0.207 92 K C 2.230 178.921 176.600 0.150 0.000 1.049 92 K CA 1.432 57.858 56.287 0.232 0.000 0.931 92 K CB -0.196 32.402 32.500 0.164 0.000 0.714 92 K HN 0.427 nan 8.250 nan 0.000 0.440 93 R N -0.245 120.302 120.500 0.079 0.000 2.148 93 R HA -0.060 4.280 4.340 0.001 0.000 0.227 93 R C 2.174 178.507 176.300 0.055 0.000 1.103 93 R CA 1.580 57.717 56.100 0.062 0.000 0.983 93 R CB -0.234 30.095 30.300 0.048 0.000 0.874 93 R HN 0.278 nan 8.270 nan 0.000 0.451 94 T N 0.171 114.729 114.554 0.007 0.000 2.812 94 T HA -0.112 4.238 4.350 0.001 0.000 0.264 94 T C 1.483 176.183 174.700 0.001 0.000 1.042 94 T CA 1.173 63.276 62.100 0.005 0.000 1.140 94 T CB -0.268 68.541 68.868 -0.098 0.000 0.870 94 T HN 0.305 nan 8.240 nan 0.000 0.445 95 Y N 1.612 121.952 120.300 0.067 0.000 2.181 95 Y HA -0.105 4.445 4.550 0.001 0.000 0.288 95 Y C 2.629 178.507 175.900 -0.037 0.000 1.146 95 Y CA 0.918 59.028 58.100 0.017 0.000 1.164 95 Y CB -0.182 38.285 38.460 0.011 0.000 0.982 95 Y HN 0.308 nan 8.280 nan 0.000 0.515 96 E N -0.062 120.218 120.200 0.134 0.000 2.106 96 E HA -0.239 4.111 4.350 0.001 0.000 0.192 96 E C 1.932 178.524 176.600 -0.013 0.000 0.984 96 E CA 1.264 57.694 56.400 0.051 0.000 0.806 96 E CB -0.068 29.664 29.700 0.052 0.000 0.750 96 E HN 0.396 nan 8.360 nan 0.000 0.458 97 E N 0.380 120.574 120.200 -0.011 0.000 2.072 97 E HA -0.115 4.236 4.350 0.001 0.000 0.191 97 E C 2.044 178.452 176.600 -0.320 0.000 0.985 97 E CA 1.370 57.749 56.400 -0.035 0.000 0.801 97 E CB -0.387 29.381 29.700 0.113 0.000 0.750 97 E HN 0.253 nan 8.360 nan 0.000 0.452 98 G N 0.391 108.799 108.800 -0.654 0.000 2.422 98 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 98 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 98 G C 1.453 176.090 174.900 -0.438 0.000 1.146 98 G CA 0.758 45.123 45.100 -1.225 0.000 0.769 98 G HN 0.286 nan 8.290 nan 0.000 0.547 99 L N -0.200 120.900 121.223 -0.204 0.000 2.362 99 L HA 0.039 4.379 4.340 0.001 0.000 0.219 99 L C 2.597 179.411 176.870 -0.093 0.000 1.134 99 L CA 0.687 55.468 54.840 -0.099 0.000 0.807 99 L CB -0.093 41.937 42.059 -0.049 0.000 0.927 99 L HN 0.183 nan 8.230 nan 0.000 0.447 100 K N -1.234 119.096 120.400 -0.116 0.000 2.432 100 K HA -0.039 4.281 4.320 0.001 0.000 0.196 100 K C 1.493 177.932 176.600 -0.268 0.000 1.038 100 K CA 0.590 56.783 56.287 -0.157 0.000 0.986 100 K CB 0.091 32.501 32.500 -0.151 0.000 0.782 100 K HN 0.459 nan 8.250 nan 0.000 0.485 101 H N -0.681 118.308 119.070 -0.135 0.000 2.594 101 H HA 0.144 4.701 4.556 0.001 0.000 0.274 101 H C 0.135 175.441 175.328 -0.036 0.000 0.982 101 H CA 0.438 56.446 56.048 -0.067 0.000 1.228 101 H CB 1.027 30.761 29.762 -0.047 0.000 1.447 101 H HN 0.073 nan 8.280 nan 0.000 0.485 102 E N 1.057 121.286 120.200 0.048 0.000 3.108 102 E HA 0.355 4.705 4.350 0.001 0.000 0.228 102 E C 0.352 176.950 176.600 -0.003 0.000 1.176 102 E CA -0.367 56.055 56.400 0.037 0.000 0.881 102 E CB 0.737 30.470 29.700 0.056 0.000 1.354 102 E HN 0.277 nan 8.360 nan 0.000 0.400 103 A N 3.220 126.033 122.820 -0.011 0.000 1.986 103 A HA -0.177 4.144 4.320 0.001 0.000 0.220 103 A C 1.379 178.955 177.584 -0.014 0.000 1.171 103 A CA 1.198 53.222 52.037 -0.021 0.000 0.640 103 A CB -0.087 18.899 19.000 -0.023 0.000 0.811 103 A HN 0.509 nan 8.150 nan 0.000 0.451 104 N N 0.233 118.931 118.700 -0.004 0.000 2.235 104 N HA -0.008 4.732 4.740 0.001 0.000 0.209 104 N C -0.143 175.367 175.510 -0.001 0.000 1.122 104 N CA -0.133 52.915 53.050 -0.003 0.000 0.845 104 N CB -0.139 38.350 38.487 0.004 0.000 1.004 104 N HN 0.426 nan 8.380 nan 0.000 0.499 105 N N 3.367 122.066 118.700 -0.002 0.000 2.427 105 N HA 0.014 4.754 4.740 0.001 0.000 0.269 105 N C -1.355 174.145 175.510 -0.016 0.000 1.235 105 N CA -1.057 51.991 53.050 -0.003 0.000 0.934 105 N CB 1.489 39.972 38.487 -0.006 0.000 1.121 105 N HN 0.067 nan 8.380 nan 0.000 0.480 106 P HA -0.157 nan 4.420 nan 0.000 0.216 106 P C 0.630 177.905 177.300 -0.042 0.000 1.150 106 P CA 1.380 64.464 63.100 -0.026 0.000 0.837 106 P CB 0.524 32.215 31.700 -0.015 0.000 0.786 107 Q N -0.233 119.548 119.800 -0.031 0.000 2.119 107 Q HA -0.021 4.319 4.340 0.001 0.000 0.201 107 Q C 2.467 178.431 176.000 -0.060 0.000 0.972 107 Q CA 1.176 56.957 55.803 -0.037 0.000 0.847 107 Q CB -1.091 27.641 28.738 -0.010 0.000 0.903 107 Q HN 0.276 nan 8.270 nan 0.000 0.433 108 L N 0.041 121.253 121.223 -0.018 0.000 2.072 108 L HA -0.151 4.189 4.340 0.001 0.000 0.205 108 L C 2.045 178.834 176.870 -0.135 0.000 1.079 108 L CA 1.171 56.020 54.840 0.015 0.000 0.752 108 L CB -0.350 41.754 42.059 0.074 0.000 0.906 108 L HN 0.175 nan 8.230 nan 0.000 0.436 109 K N 0.102 120.442 120.400 -0.100 0.000 2.057 109 K HA -0.237 4.083 4.320 0.001 0.000 0.207 109 K C 2.044 178.542 176.600 -0.169 0.000 1.049 109 K CA 1.549 57.770 56.287 -0.110 0.000 0.931 109 K CB -0.117 32.342 32.500 -0.068 0.000 0.714 109 K HN 0.274 nan 8.250 nan 0.000 0.440 110 E N 0.243 120.337 120.200 -0.177 0.000 2.077 110 E HA -0.151 4.199 4.350 0.001 0.000 0.193 110 E C 2.144 178.548 176.600 -0.327 0.000 0.989 110 E CA 1.240 57.525 56.400 -0.191 0.000 0.800 110 E CB -0.134 29.483 29.700 -0.138 0.000 0.746 110 E HN 0.394 nan 8.360 nan 0.000 0.452 111 G N 1.404 109.853 108.800 -0.584 0.000 2.440 111 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 111 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 111 G C 1.501 175.805 174.900 -0.993 0.000 1.154 111 G CA 0.912 45.295 45.100 -1.196 0.000 0.767 111 G HN 0.309 nan 8.290 nan 0.000 0.552 112 L N 0.494 121.304 121.223 -0.689 0.000 2.046 112 L HA -0.050 4.290 4.340 0.001 0.000 0.208 112 L C 2.768 179.547 176.870 -0.153 0.000 1.077 112 L CA 2.624 57.324 54.840 -0.232 0.000 0.747 112 L CB -0.845 41.157 42.059 -0.095 0.000 0.896 112 L HN 0.423 nan 8.230 nan 0.000 0.432 113 Q N -0.792 118.906 119.800 -0.170 0.000 2.096 113 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 113 Q C 1.886 177.821 176.000 -0.108 0.000 0.982 113 Q CA 1.938 57.673 55.803 -0.114 0.000 0.850 113 Q CB -0.063 28.611 28.738 -0.107 0.000 0.901 113 Q HN 0.610 nan 8.270 nan 0.000 0.422 114 N N -0.114 118.501 118.700 -0.143 0.000 2.120 114 N HA -0.130 4.610 4.740 0.001 0.000 0.188 114 N C 1.631 177.094 175.510 -0.080 0.000 1.024 114 N CA 1.317 54.300 53.050 -0.112 0.000 0.852 114 N CB -0.216 38.199 38.487 -0.120 0.000 1.003 114 N HN 0.330 nan 8.380 nan 0.000 0.424 115 M N 1.039 120.612 119.600 -0.044 0.000 2.229 115 M HA -0.021 4.459 4.480 0.001 0.000 0.264 115 M C 1.480 177.775 176.300 -0.009 0.000 1.063 115 M CA 1.007 56.320 55.300 0.022 0.000 1.114 115 M CB -0.819 31.868 32.600 0.145 0.000 1.387 115 M HN 0.199 nan 8.290 nan 0.000 0.420 116 E N -0.204 119.981 120.200 -0.024 0.000 2.427 116 E HA 0.031 4.382 4.350 0.001 0.000 0.196 116 E C 1.600 178.176 176.600 -0.041 0.000 1.028 116 E CA 0.616 57.002 56.400 -0.024 0.000 0.864 116 E CB 0.113 29.798 29.700 -0.025 0.000 0.813 116 E HN 0.440 nan 8.360 nan 0.000 0.514 117 A N 1.626 124.411 122.820 -0.058 0.000 2.267 117 A HA 0.042 4.362 4.320 0.001 0.000 0.213 117 A C 1.149 178.683 177.584 -0.082 0.000 1.192 117 A CA -0.299 51.700 52.037 -0.064 0.000 0.851 117 A CB -0.135 18.825 19.000 -0.067 0.000 0.881 117 A HN 0.123 nan 8.150 nan 0.000 0.494 118 R N 0.000 120.437 120.500 -0.106 0.000 2.786 118 R HA 0.000 4.340 4.340 0.001 0.000 0.208 118 R CA 0.000 56.008 56.100 -0.152 0.000 0.921 118 R CB 0.000 30.151 30.300 -0.249 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535