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 2zp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHKN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.769 177.584 0.308 0.000 1.274 1 A CA 0.000 52.121 52.037 0.139 0.000 0.836 1 A CB 0.000 19.082 19.000 0.137 0.000 0.831 2 L N -0.048 121.475 121.223 0.500 0.000 2.089 2 L HA -0.127 4.224 4.340 0.018 0.000 0.213 2 L C 1.860 178.965 176.870 0.392 0.000 1.079 2 L CA 3.417 58.593 54.840 0.559 0.000 0.758 2 L CB -0.722 41.587 42.059 0.417 0.000 0.891 2 L HN 0.943 nan 8.230 nan 0.000 0.433 3 W N 0.280 121.676 121.300 0.159 0.000 2.338 3 W HA -0.253 4.414 4.660 0.013 0.000 0.304 3 W C 2.444 179.033 176.519 0.116 0.000 1.212 3 W CA 2.041 59.451 57.345 0.108 0.000 1.264 3 W CB -0.261 29.239 29.460 0.067 0.000 1.142 3 W HN 0.244 nan 8.180 nan 0.000 0.512 4 Q N -1.075 118.722 119.800 -0.005 0.000 2.123 4 Q HA -0.132 4.219 4.340 0.018 0.000 0.199 4 Q C 2.160 178.097 176.000 -0.105 0.000 0.966 4 Q CA 1.709 57.384 55.803 -0.214 0.000 0.845 4 Q CB -0.966 27.546 28.738 -0.376 0.000 0.907 4 Q HN 0.293 nan 8.270 nan 0.000 0.439 5 F N 1.667 121.577 119.950 -0.066 0.000 2.134 5 F HA -0.195 4.339 4.527 0.013 0.000 0.299 5 F C 1.829 177.569 175.800 -0.100 0.000 1.097 5 F CA 1.580 59.553 58.000 -0.044 0.000 1.264 5 F CB -0.676 38.397 39.000 0.122 0.000 1.001 5 F HN 0.119 nan 8.300 nan 0.000 0.479 6 N N 0.165 118.815 118.700 -0.082 0.000 2.069 6 N HA -0.123 4.628 4.740 0.018 0.000 0.191 6 N C 2.168 177.561 175.510 -0.196 0.000 1.031 6 N CA 2.057 54.998 53.050 -0.183 0.000 0.852 6 N CB -0.959 37.479 38.487 -0.081 0.000 1.018 6 N HN 0.319 nan 8.380 nan 0.000 0.423 7 G N 0.119 108.778 108.800 -0.235 0.000 2.418 7 G HA2 -0.216 3.755 3.960 0.018 0.000 0.217 7 G HA3 -0.216 3.755 3.960 0.018 0.000 0.217 7 G C 1.545 176.413 174.900 -0.055 0.000 1.158 7 G CA 0.781 45.786 45.100 -0.159 0.000 0.771 7 G HN 0.304 nan 8.290 nan 0.000 0.545 8 M N -0.007 119.514 119.600 -0.132 0.000 2.117 8 M HA 0.020 4.511 4.480 0.018 0.000 0.262 8 M C 2.584 178.812 176.300 -0.120 0.000 1.065 8 M CA 1.254 56.481 55.300 -0.121 0.000 1.114 8 M CB -0.373 32.118 32.600 -0.182 0.000 1.361 8 M HN 0.210 nan 8.290 nan 0.000 0.408 9 I N 0.050 120.489 120.570 -0.218 0.000 2.226 9 I HA -0.306 3.876 4.170 0.018 0.000 0.245 9 I C 2.165 178.222 176.117 -0.100 0.000 1.100 9 I CA 1.397 62.557 61.300 -0.233 0.000 1.374 9 I CB -0.484 37.295 38.000 -0.369 0.000 1.057 9 I HN 0.287 nan 8.210 nan 0.000 0.413 10 K N -0.046 120.311 120.400 -0.073 0.000 2.211 10 K HA -0.168 4.163 4.320 0.018 0.000 0.203 10 K C 2.274 178.867 176.600 -0.011 0.000 1.050 10 K CA 1.227 57.499 56.287 -0.025 0.000 0.945 10 K CB -0.399 32.085 32.500 -0.027 0.000 0.732 10 K HN 0.422 nan 8.250 nan 0.000 0.451 11 c N 1.727 120.322 118.600 -0.008 0.000 2.429 11 c HA -0.061 4.520 4.570 0.018 0.000 0.277 11 c C 2.162 176.254 174.090 0.003 0.000 1.262 11 c CA 0.971 57.309 56.329 0.015 0.000 1.733 11 c CB -0.347 42.198 42.510 0.057 0.000 2.010 11 c HN 0.310 nan 8.230 nan 0.000 0.483 12 K N 0.419 120.810 120.400 -0.015 0.000 2.262 12 K HA 0.274 4.606 4.320 0.018 0.000 0.200 12 K C 0.552 177.153 176.600 0.001 0.000 1.049 12 K CA 0.890 57.169 56.287 -0.014 0.000 0.979 12 K CB -0.005 32.473 32.500 -0.037 0.000 0.773 12 K HN 0.539 nan 8.250 nan 0.000 0.474 13 I N 1.938 122.512 120.570 0.007 0.000 2.698 13 I HA 0.145 4.326 4.170 0.018 0.000 0.276 13 I C -2.095 174.035 176.117 0.023 0.000 1.166 13 I CA -1.731 59.588 61.300 0.031 0.000 1.101 13 I CB 1.843 39.892 38.000 0.082 0.000 1.305 13 I HN -0.228 nan 8.210 nan 0.000 0.526 14 P HA -0.185 nan 4.420 nan 0.000 0.218 14 P C 1.496 178.796 177.300 0.001 0.000 1.146 14 P CA 1.277 64.380 63.100 0.005 0.000 0.813 14 P CB 0.174 31.876 31.700 0.003 0.000 0.778 15 S N -3.006 112.692 115.700 -0.003 0.000 2.562 15 S HA 0.091 4.572 4.470 0.018 0.000 0.221 15 S C 1.052 175.635 174.600 -0.028 0.000 0.975 15 S CA -0.180 58.009 58.200 -0.018 0.000 0.918 15 S CB -0.581 62.602 63.200 -0.029 0.000 0.772 15 S HN 0.033 nan 8.310 nan 0.000 0.531 16 S N 1.074 116.771 115.700 -0.006 0.000 2.654 16 S HA 0.421 4.902 4.470 0.018 0.000 0.283 16 S C -0.773 173.831 174.600 0.008 0.000 1.180 16 S CA -0.564 57.633 58.200 -0.006 0.000 1.021 16 S CB 0.890 64.141 63.200 0.085 0.000 1.018 16 S HN 0.246 nan 8.310 nan 0.000 0.532 17 E N 3.354 123.548 120.200 -0.010 0.000 2.376 17 E HA 0.275 4.636 4.350 0.018 0.000 0.236 17 E C -1.981 174.638 176.600 0.032 0.000 0.962 17 E CA -2.148 54.255 56.400 0.006 0.000 0.768 17 E CB 1.328 31.023 29.700 -0.009 0.000 1.236 17 E HN 0.393 nan 8.360 nan 0.000 0.431 18 P HA -0.214 nan 4.420 nan 0.000 0.217 18 P C 1.485 178.869 177.300 0.139 0.000 1.158 18 P CA 0.800 64.021 63.100 0.202 0.000 0.887 18 P CB 0.345 32.067 31.700 0.036 0.000 0.792 19 L N -1.944 119.318 121.223 0.064 0.000 2.261 19 L HA -0.130 4.221 4.340 0.018 0.000 0.216 19 L C 2.091 178.990 176.870 0.049 0.000 1.114 19 L CA 1.744 56.619 54.840 0.059 0.000 0.777 19 L CB -1.041 41.051 42.059 0.054 0.000 0.910 19 L HN 0.125 nan 8.230 nan 0.000 0.440 20 L N -1.861 119.377 121.223 0.025 0.000 2.349 20 L HA 0.014 4.365 4.340 0.018 0.000 0.200 20 L C 2.044 178.890 176.870 -0.040 0.000 1.064 20 L CA 0.164 55.003 54.840 -0.002 0.000 0.821 20 L CB -0.399 41.650 42.059 -0.017 0.000 1.027 20 L HN 0.057 nan 8.230 nan 0.000 0.476 21 D N 0.568 120.889 120.400 -0.131 0.000 2.144 21 D HA -0.113 4.538 4.640 0.018 0.000 0.200 21 D C 1.499 177.525 176.300 -0.456 0.000 0.978 21 D CA 1.623 55.405 54.000 -0.364 0.000 0.833 21 D CB 0.075 40.463 40.800 -0.687 0.000 0.961 21 D HN 0.247 nan 8.370 nan 0.000 0.470 22 F N -0.079 119.866 119.950 -0.007 0.000 2.639 22 F HA 0.207 4.743 4.527 0.015 0.000 0.302 22 F C 0.645 176.444 175.800 -0.001 0.000 1.097 22 F CA -0.717 57.232 58.000 -0.085 0.000 1.294 22 F CB -0.090 38.760 39.000 -0.250 0.000 1.027 22 F HN -0.270 nan 8.300 nan 0.000 0.550 23 N N 0.634 119.419 118.700 0.141 0.000 2.456 23 N HA 0.222 4.973 4.740 0.018 0.000 0.296 23 N C -0.354 175.229 175.510 0.121 0.000 1.102 23 N CA -0.234 52.892 53.050 0.126 0.000 0.924 23 N CB 0.307 38.843 38.487 0.082 0.000 1.186 23 N HN 0.187 nan 8.380 nan 0.000 0.492 24 N N 0.744 119.509 118.700 0.108 0.000 2.696 24 N HA -0.289 4.462 4.740 0.018 0.000 0.256 24 N C -1.853 173.720 175.510 0.104 0.000 1.031 24 N CA 0.425 53.521 53.050 0.077 0.000 0.730 24 N CB -1.094 37.418 38.487 0.042 0.000 0.894 24 N HN 0.457 nan 8.380 nan 0.000 0.544 25 Y N 0.467 120.765 120.300 -0.003 0.000 2.373 25 Y HA 0.538 5.098 4.550 0.016 0.000 0.336 25 Y C 0.790 176.675 175.900 -0.024 0.000 0.979 25 Y CA 0.723 58.802 58.100 -0.035 0.000 1.080 25 Y CB 1.110 39.529 38.460 -0.069 0.000 1.190 25 Y HN 0.330 nan 8.280 nan 0.000 0.446 26 G N 2.815 111.426 108.800 -0.315 0.000 2.575 26 G HA2 -0.318 3.653 3.960 0.018 0.000 0.267 26 G HA3 -0.318 3.653 3.960 0.018 0.000 0.267 26 G C 0.631 175.500 174.900 -0.051 0.000 1.264 26 G CA 0.036 45.028 45.100 -0.180 0.000 0.935 26 G HN 0.928 nan 8.290 nan 0.000 0.568 27 c N -1.269 117.344 118.600 0.021 0.000 2.735 27 c HA 0.419 5.001 4.570 0.018 0.000 0.271 27 c C 1.898 175.851 174.090 -0.229 0.000 1.281 27 c CA 1.233 57.514 56.329 -0.081 0.000 1.719 27 c CB -1.022 41.447 42.510 -0.069 0.000 2.024 27 c HN 0.500 nan 8.230 nan 0.000 0.566 28 Y N -1.326 119.017 120.300 0.072 0.000 2.430 28 Y HA 0.242 4.804 4.550 0.020 0.000 0.254 28 Y C 1.391 177.379 175.900 0.148 0.000 1.088 28 Y CA -0.339 57.824 58.100 0.104 0.000 1.267 28 Y CB -0.214 38.310 38.460 0.107 0.000 1.204 28 Y HN 0.091 nan 8.280 nan 0.000 0.515 29 c N 2.374 121.149 118.600 0.291 0.000 2.311 29 c HA 0.701 5.282 4.570 0.018 0.000 0.357 29 c C 1.157 175.367 174.090 0.200 0.000 1.086 29 c CA 0.291 56.779 56.329 0.265 0.000 1.486 29 c CB -1.599 41.056 42.510 0.242 0.000 1.974 29 c HN 0.737 nan 8.230 nan 0.000 0.508 30 G N 2.202 111.111 108.800 0.181 0.000 2.398 30 G HA2 0.130 4.101 3.960 0.018 0.000 0.251 30 G HA3 0.130 4.101 3.960 0.018 0.000 0.251 30 G C 0.118 175.072 174.900 0.089 0.000 1.277 30 G CA -0.087 45.080 45.100 0.113 0.000 0.927 30 G HN 0.702 nan 8.290 nan 0.000 0.477 31 L N -1.269 119.980 121.223 0.045 0.000 2.307 31 L HA 0.571 4.922 4.340 0.018 0.000 0.211 31 L C 1.073 177.966 176.870 0.039 0.000 1.099 31 L CA 0.982 55.845 54.840 0.038 0.000 0.816 31 L CB -0.155 41.913 42.059 0.015 0.000 0.952 31 L HN 0.792 nan 8.230 nan 0.000 0.455 32 G N 0.483 109.286 108.800 0.004 0.000 2.502 32 G HA2 0.571 4.542 3.960 0.018 0.000 0.311 32 G HA3 0.571 4.542 3.960 0.018 0.000 0.311 32 G C -0.658 174.164 174.900 -0.130 0.000 1.270 32 G CA -0.150 44.927 45.100 -0.039 0.000 0.948 32 G HN 0.259 nan 8.290 nan 0.000 0.487 33 G N 0.773 109.463 108.800 -0.184 0.000 2.487 33 G HA2 0.666 4.637 3.960 0.018 0.000 0.314 33 G HA3 0.666 4.637 3.960 0.018 0.000 0.314 33 G C -0.275 174.229 174.900 -0.661 0.000 1.267 33 G CA -0.109 44.645 45.100 -0.577 0.000 0.937 33 G HN 1.368 nan 8.290 nan 0.000 0.481 34 S N 0.928 116.079 115.700 -0.916 0.000 2.552 34 S HA 0.897 5.378 4.470 0.018 0.000 0.272 34 S C 0.199 174.684 174.600 -0.192 0.000 1.150 34 S CA 0.239 58.224 58.200 -0.358 0.000 0.849 34 S CB 1.480 64.585 63.200 -0.159 0.000 1.113 34 S HN 2.583 nan 8.310 nan 0.000 0.458 35 G N 0.989 109.835 108.800 0.076 0.000 2.568 35 G HA2 0.058 4.029 3.960 0.018 0.000 0.222 35 G HA3 0.058 4.029 3.960 0.018 0.000 0.222 35 G C -0.454 174.601 174.900 0.258 0.000 1.321 35 G CA -0.313 44.859 45.100 0.120 0.000 0.893 35 G HN 1.571 nan 8.290 nan 0.000 0.569 36 T N 3.430 118.083 114.554 0.165 0.000 2.767 36 T HA 0.595 4.956 4.350 0.018 0.000 0.288 36 T C -2.190 172.597 174.700 0.144 0.000 0.963 36 T CA -0.457 61.721 62.100 0.129 0.000 1.019 36 T CB 1.589 70.490 68.868 0.055 0.000 0.923 36 T HN 0.521 nan 8.240 nan 0.000 0.468 37 P HA -0.007 nan 4.420 nan 0.000 0.265 37 P C 1.149 178.461 177.300 0.020 0.000 1.187 37 P CA -0.203 62.948 63.100 0.085 0.000 0.766 37 P CB 0.449 32.127 31.700 -0.038 0.000 0.820 38 V N -0.784 119.102 119.914 -0.047 0.000 2.951 38 V HA 0.075 4.206 4.120 0.018 0.000 0.255 38 V C 0.403 176.455 176.094 -0.071 0.000 1.088 38 V CA 1.403 63.590 62.300 -0.187 0.000 1.109 38 V CB -0.939 30.521 31.823 -0.605 0.000 0.724 38 V HN 0.617 nan 8.190 nan 0.000 0.471 39 D N -2.620 117.802 120.400 0.036 0.000 2.779 39 D HA 0.179 4.830 4.640 0.018 0.000 0.331 39 D C 0.115 176.482 176.300 0.111 0.000 1.331 39 D CA -0.186 53.894 54.000 0.132 0.000 0.866 39 D CB 0.145 41.111 40.800 0.277 0.000 1.409 39 D HN -0.121 nan 8.370 nan 0.000 0.486 40 D N -0.517 119.945 120.400 0.103 0.000 2.178 40 D HA -0.085 4.566 4.640 0.018 0.000 0.201 40 D C 1.839 178.192 176.300 0.088 0.000 0.980 40 D CA 0.753 54.801 54.000 0.080 0.000 0.842 40 D CB 0.114 40.956 40.800 0.070 0.000 0.948 40 D HN 0.237 nan 8.370 nan 0.000 0.472 41 L N 1.297 122.575 121.223 0.092 0.000 2.056 41 L HA -0.129 4.222 4.340 0.018 0.000 0.207 41 L C 1.678 178.580 176.870 0.054 0.000 1.078 41 L CA 1.796 56.642 54.840 0.010 0.000 0.749 41 L CB -0.623 41.325 42.059 -0.185 0.000 0.901 41 L HN -0.208 nan 8.230 nan 0.000 0.433 42 D N -0.536 119.963 120.400 0.166 0.000 2.144 42 D HA -0.233 4.418 4.640 0.018 0.000 0.199 42 D C 2.390 178.760 176.300 0.117 0.000 0.984 42 D CA 1.047 55.172 54.000 0.209 0.000 0.834 42 D CB -0.008 40.919 40.800 0.211 0.000 0.955 42 D HN 0.298 nan 8.370 nan 0.000 0.465 43 R N -0.676 119.858 120.500 0.058 0.000 2.115 43 R HA -0.054 4.297 4.340 0.018 0.000 0.230 43 R C 2.258 178.579 176.300 0.035 0.000 1.111 43 R CA 1.052 57.143 56.100 -0.016 0.000 0.976 43 R CB -0.345 29.950 30.300 -0.008 0.000 0.870 43 R HN 0.232 nan 8.270 nan 0.000 0.445 44 c N -0.495 118.178 118.600 0.123 0.000 2.432 44 c HA -0.142 4.439 4.570 0.018 0.000 0.277 44 c C 2.812 177.056 174.090 0.257 0.000 1.249 44 c CA 0.542 56.993 56.329 0.202 0.000 1.725 44 c CB -0.886 41.861 42.510 0.395 0.000 2.028 44 c HN 0.675 nan 8.230 nan 0.000 0.477 45 c N -0.240 118.550 118.600 0.318 0.000 2.440 45 c HA -0.143 4.438 4.570 0.018 0.000 0.278 45 c C 2.762 176.996 174.090 0.240 0.000 1.295 45 c CA 1.141 57.682 56.329 0.354 0.000 1.738 45 c CB -1.575 41.157 42.510 0.369 0.000 1.987 45 c HN 0.695 nan 8.230 nan 0.000 0.492 46 Q N 0.623 120.445 119.800 0.036 0.000 2.084 46 Q HA -0.187 4.164 4.340 0.018 0.000 0.202 46 Q C 2.048 178.010 176.000 -0.063 0.000 0.978 46 Q CA 2.092 57.760 55.803 -0.224 0.000 0.844 46 Q CB -0.193 28.111 28.738 -0.723 0.000 0.898 46 Q HN 0.619 nan 8.270 nan 0.000 0.426 47 T N 0.363 114.903 114.554 -0.023 0.000 2.746 47 T HA -0.204 4.157 4.350 0.018 0.000 0.267 47 T C 1.563 176.279 174.700 0.026 0.000 1.039 47 T CA 1.397 63.495 62.100 -0.002 0.000 1.142 47 T CB -0.488 68.382 68.868 0.002 0.000 0.866 47 T HN 0.472 nan 8.240 nan 0.000 0.444 48 H N 1.356 120.392 119.070 -0.056 0.000 2.352 48 H HA -0.038 4.527 4.556 0.016 0.000 0.299 48 H C 2.213 177.447 175.328 -0.156 0.000 1.097 48 H CA 1.536 57.498 56.048 -0.144 0.000 1.311 48 H CB 0.054 29.709 29.762 -0.177 0.000 1.377 48 H HN 0.297 nan 8.280 nan 0.000 0.504 49 K N -0.016 120.340 120.400 -0.073 0.000 2.097 49 K HA -0.101 4.230 4.320 0.018 0.000 0.206 49 K C 2.002 178.606 176.600 0.007 0.000 1.049 49 K CA 1.138 57.388 56.287 -0.062 0.000 0.933 49 K CB 0.092 32.676 32.500 0.140 0.000 0.717 49 K HN 0.312 nan 8.250 nan 0.000 0.442 50 N N 0.646 119.360 118.700 0.023 0.000 2.309 50 N HA -0.146 4.605 4.740 0.018 0.000 0.182 50 N C 1.790 177.340 175.510 0.065 0.000 1.018 50 N CA 0.707 53.782 53.050 0.043 0.000 0.876 50 N CB -0.502 37.999 38.487 0.023 0.000 0.972 50 N HN 0.204 nan 8.380 nan 0.000 0.434 51 c N 0.193 118.821 118.600 0.047 0.000 2.446 51 c HA -0.056 4.525 4.570 0.018 0.000 0.277 51 c C 2.377 176.616 174.090 0.249 0.000 1.275 51 c CA 0.258 56.658 56.329 0.119 0.000 1.727 51 c CB -1.279 41.229 42.510 -0.003 0.000 2.010 51 c HN 0.346 nan 8.230 nan 0.000 0.486 52 Y N 1.505 121.723 120.300 -0.136 0.000 2.242 52 Y HA -0.056 4.502 4.550 0.013 0.000 0.291 52 Y C 2.474 178.338 175.900 -0.060 0.000 1.137 52 Y CA 1.419 59.437 58.100 -0.138 0.000 1.181 52 Y CB -0.559 37.748 38.460 -0.255 0.000 0.989 52 Y HN 0.408 nan 8.280 nan 0.000 0.527 53 K N -0.527 119.947 120.400 0.124 0.000 2.057 53 K HA -0.245 4.086 4.320 0.018 0.000 0.207 53 K C 2.118 178.720 176.600 0.004 0.000 1.049 53 K CA 1.536 57.858 56.287 0.057 0.000 0.931 53 K CB -0.169 32.366 32.500 0.059 0.000 0.714 53 K HN 0.139 nan 8.250 nan 0.000 0.440 54 Q N 1.097 120.912 119.800 0.025 0.000 2.084 54 Q HA -0.102 4.249 4.340 0.018 0.000 0.202 54 Q C 1.857 177.700 176.000 -0.263 0.000 0.978 54 Q CA 1.886 57.658 55.803 -0.051 0.000 0.844 54 Q CB -0.298 28.488 28.738 0.080 0.000 0.898 54 Q HN 0.296 nan 8.270 nan 0.000 0.426 55 A N 0.790 123.453 122.820 -0.261 0.000 1.883 55 A HA -0.227 4.104 4.320 0.018 0.000 0.217 55 A C 1.926 179.326 177.584 -0.307 0.000 1.186 55 A CA 1.876 53.625 52.037 -0.480 0.000 0.624 55 A CB -0.550 18.339 19.000 -0.185 0.000 0.822 55 A HN 0.443 nan 8.150 nan 0.000 0.444 56 K N -0.421 119.872 120.400 -0.178 0.000 2.442 56 K HA -0.092 4.239 4.320 0.018 0.000 0.198 56 K C 1.450 177.979 176.600 -0.119 0.000 1.044 56 K CA 1.012 57.225 56.287 -0.124 0.000 0.948 56 K CB -0.006 32.456 32.500 -0.065 0.000 0.762 56 K HN 0.288 nan 8.250 nan 0.000 0.472 57 K N 0.621 120.933 120.400 -0.147 0.000 2.262 57 K HA 0.097 4.428 4.320 0.018 0.000 0.200 57 K C 0.836 177.346 176.600 -0.150 0.000 1.049 57 K CA 0.293 56.506 56.287 -0.124 0.000 0.979 57 K CB 0.051 32.485 32.500 -0.110 0.000 0.773 57 K HN 0.143 nan 8.250 nan 0.000 0.474 58 L N 2.637 123.725 121.223 -0.225 0.000 2.453 58 L HA -0.011 4.340 4.340 0.018 0.000 0.272 58 L C 1.184 177.965 176.870 -0.148 0.000 1.182 58 L CA -0.228 54.480 54.840 -0.221 0.000 0.858 58 L CB 0.352 42.206 42.059 -0.342 0.000 1.120 58 L HN 0.038 nan 8.230 nan 0.000 0.474 59 D N 0.690 121.023 120.400 -0.111 0.000 2.178 59 D HA -0.142 4.509 4.640 0.018 0.000 0.201 59 D C 1.999 178.255 176.300 -0.074 0.000 0.980 59 D CA 1.719 55.672 54.000 -0.078 0.000 0.842 59 D CB 0.121 40.885 40.800 -0.060 0.000 0.948 59 D HN 0.718 nan 8.370 nan 0.000 0.472 60 S N -0.674 114.975 115.700 -0.086 0.000 2.555 60 S HA -0.070 4.411 4.470 0.018 0.000 0.230 60 S C 1.948 176.504 174.600 -0.073 0.000 0.978 60 S CA 0.219 58.377 58.200 -0.069 0.000 0.934 60 S CB -0.301 62.860 63.200 -0.064 0.000 0.766 60 S HN 0.240 nan 8.310 nan 0.000 0.533 61 c N 1.819 120.360 118.600 -0.098 0.000 2.912 61 c HA 0.304 4.885 4.570 0.018 0.000 0.274 61 c C 2.161 176.208 174.090 -0.071 0.000 1.248 61 c CA -0.242 56.031 56.329 -0.094 0.000 1.694 61 c CB -0.521 41.905 42.510 -0.140 0.000 2.024 61 c HN 0.769 nan 8.230 nan 0.000 0.605 62 K N 0.929 121.290 120.400 -0.064 0.000 2.589 62 K HA 0.086 4.417 4.320 0.018 0.000 0.192 62 K C 0.597 177.178 176.600 -0.033 0.000 1.029 62 K CA 0.920 57.179 56.287 -0.046 0.000 1.031 62 K CB -0.132 32.341 32.500 -0.045 0.000 0.821 62 K HN 0.378 nan 8.250 nan 0.000 0.502 63 V N 0.620 120.515 119.914 -0.031 0.000 3.276 63 V HA 0.072 4.203 4.120 0.018 0.000 0.319 63 V C 1.256 177.341 176.094 -0.014 0.000 1.427 63 V CA -0.168 62.119 62.300 -0.020 0.000 1.102 63 V CB 0.082 31.894 31.823 -0.019 0.000 1.020 63 V HN 0.253 nan 8.190 nan 0.000 0.456 64 L N -0.241 120.972 121.223 -0.017 0.000 2.298 64 L HA 0.234 4.585 4.340 0.018 0.000 0.209 64 L C 1.952 178.821 176.870 -0.002 0.000 1.084 64 L CA 1.005 55.839 54.840 -0.009 0.000 0.816 64 L CB -0.039 42.012 42.059 -0.014 0.000 0.967 64 L HN 0.295 nan 8.230 nan 0.000 0.460 65 V N 1.347 121.259 119.914 -0.004 0.000 4.253 65 V HA -0.270 3.861 4.120 0.018 0.000 0.233 65 V C -0.147 175.954 176.094 0.012 0.000 0.511 65 V CA 1.367 63.669 62.300 0.004 0.000 0.872 65 V CB -1.026 30.800 31.823 0.005 0.000 0.899 65 V HN 0.597 nan 8.190 nan 0.000 1.196 66 D N 0.390 120.797 120.400 0.012 0.000 2.602 66 D HA 0.248 4.899 4.640 0.018 0.000 0.245 66 D C -0.190 176.126 176.300 0.026 0.000 1.325 66 D CA -0.381 53.634 54.000 0.024 0.000 0.952 66 D CB 1.358 42.173 40.800 0.025 0.000 1.317 66 D HN 0.515 nan 8.370 nan 0.000 0.577 67 N N 4.092 122.822 118.700 0.051 0.000 2.294 67 N HA -0.043 4.708 4.740 0.018 0.000 0.248 67 N C -1.377 174.161 175.510 0.047 0.000 1.242 67 N CA -0.618 52.474 53.050 0.070 0.000 0.848 67 N CB 0.894 39.463 38.487 0.138 0.000 1.084 67 N HN 0.220 nan 8.380 nan 0.000 0.457 68 P HA -0.172 nan 4.420 nan 0.000 0.229 68 P C 0.134 177.364 177.300 -0.117 0.000 1.150 68 P CA 1.537 64.507 63.100 -0.217 0.000 0.765 68 P CB -0.104 31.242 31.700 -0.591 0.000 0.783 69 Y N -1.013 119.386 120.300 0.164 0.000 2.449 69 Y HA 0.114 4.682 4.550 0.030 0.000 0.254 69 Y C 1.873 177.866 175.900 0.156 0.000 1.140 69 Y CA 0.555 58.787 58.100 0.220 0.000 1.272 69 Y CB 0.479 39.084 38.460 0.241 0.000 1.114 69 Y HN -0.071 nan 8.280 nan 0.000 0.525 70 T N -1.120 113.573 114.554 0.233 0.000 2.975 70 T HA 0.011 4.372 4.350 0.018 0.000 0.257 70 T C 0.355 175.113 174.700 0.096 0.000 1.003 70 T CA -0.165 62.027 62.100 0.154 0.000 0.932 70 T CB -0.009 68.931 68.868 0.120 0.000 1.087 70 T HN 0.020 nan 8.240 nan 0.000 0.512 71 N N 3.722 122.471 118.700 0.081 0.000 2.402 71 N HA 0.060 4.811 4.740 0.018 0.000 0.259 71 N C -0.751 174.789 175.510 0.049 0.000 1.167 71 N CA 0.094 53.177 53.050 0.054 0.000 0.949 71 N CB 0.092 38.597 38.487 0.029 0.000 1.212 71 N HN 0.233 nan 8.380 nan 0.000 0.493 72 N N 2.778 121.497 118.700 0.033 0.000 2.508 72 N HA 0.096 4.847 4.740 0.018 0.000 0.264 72 N C -0.436 175.104 175.510 0.051 0.000 1.216 72 N CA 0.332 53.372 53.050 -0.018 0.000 0.943 72 N CB 0.667 39.171 38.487 0.028 0.000 1.113 72 N HN 0.519 nan 8.380 nan 0.000 0.447 73 Y N -2.317 118.078 120.300 0.158 0.000 2.669 73 Y HA 0.622 5.184 4.550 0.020 0.000 0.335 73 Y C -0.664 175.356 175.900 0.200 0.000 1.116 73 Y CA -1.397 56.782 58.100 0.132 0.000 1.081 73 Y CB 0.581 39.093 38.460 0.086 0.000 1.297 73 Y HN 0.194 nan 8.280 nan 0.000 0.484 74 S N 1.278 117.273 115.700 0.492 0.000 2.475 74 S HA 0.705 5.186 4.470 0.018 0.000 0.298 74 S C -1.587 173.289 174.600 0.460 0.000 1.119 74 S CA -0.629 57.800 58.200 0.381 0.000 1.085 74 S CB 0.733 64.052 63.200 0.198 0.000 1.028 74 S HN 0.797 nan 8.310 nan 0.000 0.489 75 Y N -0.439 119.988 120.300 0.212 0.000 2.689 75 Y HA 0.768 5.329 4.550 0.018 0.000 0.333 75 Y C -0.986 174.966 175.900 0.086 0.000 1.208 75 Y CA -1.261 56.923 58.100 0.139 0.000 1.055 75 Y CB 0.550 39.121 38.460 0.184 0.000 1.304 75 Y HN 0.613 nan 8.280 nan 0.000 0.455 76 S N 0.780 116.363 115.700 -0.193 0.000 2.569 76 S HA 0.705 5.186 4.470 0.018 0.000 0.280 76 S C -1.553 172.998 174.600 -0.082 0.000 1.111 76 S CA -0.662 57.357 58.200 -0.302 0.000 0.887 76 S CB 1.468 64.596 63.200 -0.120 0.000 1.095 76 S HN 1.375 nan 8.310 nan 0.000 0.476 77 c N 2.011 120.550 118.600 -0.102 0.000 2.345 77 c HA 0.877 5.458 4.570 0.018 0.000 0.323 77 c C -0.266 173.818 174.090 -0.010 0.000 1.276 77 c CA 0.068 56.410 56.329 0.021 0.000 1.543 77 c CB 0.393 42.931 42.510 0.048 0.000 2.211 77 c HN 0.983 nan 8.230 nan 0.000 0.493 78 S N 5.134 120.838 115.700 0.007 0.000 2.668 78 S HA 0.406 4.887 4.470 0.018 0.000 0.277 78 S C -0.138 174.464 174.600 0.005 0.000 1.170 78 S CA -0.250 57.950 58.200 -0.001 0.000 0.994 78 S CB 0.436 63.633 63.200 -0.004 0.000 1.051 78 S HN 1.043 nan 8.310 nan 0.000 0.484 79 N N 3.158 121.860 118.700 0.003 0.000 2.735 79 N HA -0.195 4.556 4.740 0.018 0.000 0.248 79 N C -0.300 175.213 175.510 0.006 0.000 1.083 79 N CA 1.354 54.406 53.050 0.003 0.000 0.703 79 N CB -1.491 36.998 38.487 0.002 0.000 1.005 79 N HN 0.978 nan 8.380 nan 0.000 0.550 80 N N -0.886 117.820 118.700 0.009 0.000 2.747 80 N HA -0.220 4.531 4.740 0.018 0.000 0.249 80 N C -1.192 174.326 175.510 0.013 0.000 1.107 80 N CA 1.501 54.558 53.050 0.012 0.000 0.707 80 N CB -0.590 37.901 38.487 0.007 0.000 1.054 80 N HN 0.621 nan 8.380 nan 0.000 0.555 81 E N 0.167 120.379 120.200 0.019 0.000 2.222 81 E HA 0.501 4.862 4.350 0.018 0.000 0.267 81 E C -0.279 176.347 176.600 0.044 0.000 0.884 81 E CA -0.781 55.631 56.400 0.019 0.000 0.764 81 E CB 1.896 31.603 29.700 0.011 0.000 1.169 81 E HN 0.143 nan 8.360 nan 0.000 0.413 82 I N 1.824 122.423 120.570 0.047 0.000 2.385 82 I HA 0.254 4.435 4.170 0.018 0.000 0.294 82 I C -0.219 175.943 176.117 0.076 0.000 0.988 82 I CA -0.195 61.164 61.300 0.099 0.000 1.265 82 I CB 1.513 39.546 38.000 0.055 0.000 1.388 82 I HN 0.354 nan 8.210 nan 0.000 0.480 83 T N 4.631 119.260 114.554 0.124 0.000 2.890 83 T HA 0.259 4.620 4.350 0.018 0.000 0.295 83 T C -0.567 174.200 174.700 0.112 0.000 0.993 83 T CA -0.358 61.787 62.100 0.075 0.000 0.979 83 T CB 0.834 69.730 68.868 0.046 0.000 0.967 83 T HN 0.498 nan 8.240 nan 0.000 0.441 84 c N 2.870 121.499 118.600 0.049 0.000 2.585 84 c HA 0.528 5.109 4.570 0.018 0.000 0.406 84 c C 1.458 175.574 174.090 0.043 0.000 1.312 84 c CA -0.348 56.003 56.329 0.037 0.000 1.924 84 c CB 0.044 42.506 42.510 -0.081 0.000 2.578 84 c HN 0.929 nan 8.230 nan 0.000 0.580 85 S N 1.833 117.581 115.700 0.080 0.000 2.564 85 S HA 0.094 4.575 4.470 0.018 0.000 0.278 85 S C 1.346 175.970 174.600 0.039 0.000 1.333 85 S CA -0.072 58.164 58.200 0.061 0.000 1.048 85 S CB 0.669 63.920 63.200 0.084 0.000 0.900 85 S HN 0.962 nan 8.310 nan 0.000 0.505 86 S N 3.118 118.834 115.700 0.028 0.000 2.515 86 S HA 0.035 4.516 4.470 0.018 0.000 0.231 86 S C 1.055 175.670 174.600 0.026 0.000 0.987 86 S CA 0.313 58.525 58.200 0.019 0.000 0.936 86 S CB -0.170 63.038 63.200 0.014 0.000 0.766 86 S HN 0.763 nan 8.310 nan 0.000 0.528 87 E N 1.684 121.906 120.200 0.037 0.000 2.481 87 E HA 0.158 4.519 4.350 0.018 0.000 0.195 87 E C -0.275 176.356 176.600 0.051 0.000 1.047 87 E CA -0.005 56.420 56.400 0.041 0.000 0.867 87 E CB -0.241 29.486 29.700 0.045 0.000 0.858 87 E HN 0.534 nan 8.360 nan 0.000 0.513 88 N N 2.421 121.154 118.700 0.057 0.000 2.513 88 N HA 0.031 4.782 4.740 0.018 0.000 0.268 88 N C 0.257 175.792 175.510 0.043 0.000 1.180 88 N CA 0.122 53.211 53.050 0.065 0.000 0.948 88 N CB 0.509 39.032 38.487 0.060 0.000 1.083 88 N HN 0.013 nan 8.380 nan 0.000 0.455 89 N N 0.563 119.289 118.700 0.044 0.000 2.379 89 N HA 0.141 4.892 4.740 0.018 0.000 0.260 89 N C 1.187 176.713 175.510 0.026 0.000 1.254 89 N CA -0.317 52.750 53.050 0.029 0.000 0.958 89 N CB 0.406 38.908 38.487 0.025 0.000 1.208 89 N HN 0.525 nan 8.380 nan 0.000 0.532 90 A N 0.537 123.367 122.820 0.017 0.000 1.882 90 A HA -0.280 4.051 4.320 0.018 0.000 0.220 90 A C 2.533 180.133 177.584 0.028 0.000 1.253 90 A CA 2.357 54.405 52.037 0.018 0.000 0.664 90 A CB -1.351 17.647 19.000 -0.003 0.000 0.838 90 A HN 0.791 nan 8.150 nan 0.000 0.460 91 c N -0.734 117.868 118.600 0.002 0.000 2.432 91 c HA -0.092 4.489 4.570 0.018 0.000 0.277 91 c C 2.651 176.756 174.090 0.025 0.000 1.249 91 c CA 1.579 57.902 56.329 -0.009 0.000 1.725 91 c CB -1.548 40.937 42.510 -0.041 0.000 2.028 91 c HN 0.723 nan 8.230 nan 0.000 0.477 92 E N 0.508 120.729 120.200 0.036 0.000 2.118 92 E HA -0.161 4.200 4.350 0.018 0.000 0.195 92 E C 2.325 178.917 176.600 -0.014 0.000 0.992 92 E CA 1.478 57.918 56.400 0.067 0.000 0.804 92 E CB -0.251 29.523 29.700 0.123 0.000 0.741 92 E HN 0.754 nan 8.360 nan 0.000 0.458 93 A N 0.505 123.322 122.820 -0.006 0.000 1.930 93 A HA -0.153 4.178 4.320 0.018 0.000 0.217 93 A C 1.945 179.473 177.584 -0.094 0.000 1.175 93 A CA 0.862 52.863 52.037 -0.060 0.000 0.627 93 A CB -0.605 18.387 19.000 -0.012 0.000 0.815 93 A HN 0.315 nan 8.150 nan 0.000 0.443 94 F N 0.603 120.463 119.950 -0.150 0.000 2.146 94 F HA -0.136 4.401 4.527 0.016 0.000 0.298 94 F C 1.978 177.647 175.800 -0.218 0.000 1.096 94 F CA 1.394 59.299 58.000 -0.159 0.000 1.275 94 F CB 0.039 38.957 39.000 -0.137 0.000 1.008 94 F HN 0.119 nan 8.300 nan 0.000 0.480 95 I N -0.494 120.035 120.570 -0.068 0.000 2.252 95 I HA -0.303 3.879 4.170 0.018 0.000 0.245 95 I C 2.873 178.752 176.117 -0.398 0.000 1.102 95 I CA 1.091 62.251 61.300 -0.233 0.000 1.385 95 I CB -1.936 35.936 38.000 -0.212 0.000 1.064 95 I HN 0.365 nan 8.210 nan 0.000 0.414 96 c N 1.355 119.571 118.600 -0.640 0.000 2.413 96 c HA -0.224 4.357 4.570 0.018 0.000 0.276 96 c C 2.760 176.527 174.090 -0.538 0.000 1.248 96 c CA 1.757 57.482 56.329 -1.007 0.000 1.742 96 c CB -1.354 40.611 42.510 -0.907 0.000 2.017 96 c HN 0.572 nan 8.230 nan 0.000 0.481 97 N N -0.481 117.966 118.700 -0.422 0.000 2.120 97 N HA -0.107 4.644 4.740 0.018 0.000 0.188 97 N C 1.728 177.035 175.510 -0.339 0.000 1.024 97 N CA 2.213 55.046 53.050 -0.362 0.000 0.852 97 N CB -0.476 37.764 38.487 -0.411 0.000 1.003 97 N HN 0.625 nan 8.380 nan 0.000 0.424 98 c N 0.277 118.663 118.600 -0.357 0.000 2.413 98 c HA -0.069 4.512 4.570 0.018 0.000 0.276 98 c C 2.137 176.154 174.090 -0.122 0.000 1.236 98 c CA 0.675 56.879 56.329 -0.209 0.000 1.735 98 c CB -1.044 41.413 42.510 -0.089 0.000 2.031 98 c HN 0.532 nan 8.230 nan 0.000 0.474 99 D N 0.066 120.351 120.400 -0.192 0.000 2.097 99 D HA -0.119 4.532 4.640 0.018 0.000 0.195 99 D C 2.271 178.443 176.300 -0.213 0.000 0.989 99 D CA 0.987 54.782 54.000 -0.341 0.000 0.827 99 D CB -0.536 40.130 40.800 -0.224 0.000 0.966 99 D HN 0.484 nan 8.370 nan 0.000 0.456 100 R N 0.604 120.976 120.500 -0.214 0.000 2.083 100 R HA -0.135 4.216 4.340 0.018 0.000 0.237 100 R C 1.751 177.951 176.300 -0.167 0.000 1.137 100 R CA 1.350 57.346 56.100 -0.173 0.000 0.951 100 R CB -0.016 30.181 30.300 -0.171 0.000 0.851 100 R HN 0.042 nan 8.270 nan 0.000 0.434 101 N N 0.477 119.072 118.700 -0.176 0.000 2.104 101 N HA -0.154 4.597 4.740 0.018 0.000 0.190 101 N C 1.538 176.933 175.510 -0.191 0.000 1.024 101 N CA 1.689 54.646 53.050 -0.156 0.000 0.853 101 N CB -0.415 37.985 38.487 -0.144 0.000 1.008 101 N HN 0.376 nan 8.380 nan 0.000 0.424 102 A N 0.649 123.313 122.820 -0.260 0.000 1.898 102 A HA 0.105 4.436 4.320 0.018 0.000 0.216 102 A C 2.331 179.436 177.584 -0.798 0.000 1.181 102 A CA 1.767 53.511 52.037 -0.487 0.000 0.620 102 A CB -0.854 17.766 19.000 -0.635 0.000 0.819 102 A HN 0.302 nan 8.150 nan 0.000 0.442 103 A N 0.082 122.603 122.820 -0.498 0.000 1.902 103 A HA -0.102 4.229 4.320 0.018 0.000 0.217 103 A C 2.117 179.531 177.584 -0.284 0.000 1.181 103 A CA 1.581 53.335 52.037 -0.470 0.000 0.623 103 A CB -0.629 18.236 19.000 -0.225 0.000 0.818 103 A HN 0.496 nan 8.150 nan 0.000 0.443 104 I N -1.028 119.428 120.570 -0.190 0.000 2.226 104 I HA -0.294 3.887 4.170 0.018 0.000 0.245 104 I C 2.696 178.775 176.117 -0.063 0.000 1.100 104 I CA 1.186 62.426 61.300 -0.100 0.000 1.374 104 I CB -0.478 37.473 38.000 -0.081 0.000 1.057 104 I HN 0.551 nan 8.210 nan 0.000 0.413 105 c N 0.971 119.519 118.600 -0.086 0.000 2.413 105 c HA -0.231 4.350 4.570 0.018 0.000 0.276 105 c C 2.848 177.024 174.090 0.143 0.000 1.236 105 c CA 0.739 57.076 56.329 0.013 0.000 1.735 105 c CB -1.072 41.443 42.510 0.009 0.000 2.031 105 c HN 0.431 nan 8.230 nan 0.000 0.474 106 F N 2.204 122.068 119.950 -0.144 0.000 2.120 106 F HA -0.120 4.416 4.527 0.015 0.000 0.300 106 F C 2.895 178.634 175.800 -0.102 0.000 1.095 106 F CA 1.893 59.762 58.000 -0.218 0.000 1.249 106 F CB -1.580 37.072 39.000 -0.578 0.000 0.995 106 F HN 0.426 nan 8.300 nan 0.000 0.480 107 S N -0.990 114.775 115.700 0.109 0.000 2.515 107 S HA -0.069 4.412 4.470 0.018 0.000 0.231 107 S C 1.478 176.119 174.600 0.068 0.000 0.987 107 S CA 0.570 58.814 58.200 0.074 0.000 0.936 107 S CB -0.190 63.026 63.200 0.027 0.000 0.766 107 S HN 0.181 nan 8.310 nan 0.000 0.528 108 K N 1.410 121.851 120.400 0.069 0.000 2.358 108 K HA 0.332 4.663 4.320 0.018 0.000 0.200 108 K C 0.449 177.089 176.600 0.066 0.000 1.030 108 K CA 0.142 56.462 56.287 0.055 0.000 1.097 108 K CB 0.898 33.420 32.500 0.036 0.000 0.862 108 K HN 0.550 nan 8.250 nan 0.000 0.534 109 V N -0.833 119.134 119.914 0.089 0.000 2.960 109 V HA 0.633 4.764 4.120 0.018 0.000 0.315 109 V C -2.760 173.396 176.094 0.103 0.000 1.087 109 V CA -2.632 59.721 62.300 0.087 0.000 0.982 109 V CB 1.449 33.325 31.823 0.088 0.000 1.039 109 V HN -0.162 nan 8.190 nan 0.000 0.437 110 P HA 0.296 nan 4.420 nan 0.000 0.272 110 P C -1.644 175.742 177.300 0.144 0.000 1.223 110 P CA 0.115 63.282 63.100 0.110 0.000 0.784 110 P CB 0.125 31.873 31.700 0.080 0.000 0.923 111 Y N 2.135 122.458 120.300 0.038 0.000 2.342 111 Y HA 0.325 4.885 4.550 0.016 0.000 0.338 111 Y C -0.281 175.664 175.900 0.075 0.000 0.965 111 Y CA -0.505 57.616 58.100 0.035 0.000 1.159 111 Y CB 0.749 39.187 38.460 -0.037 0.000 1.157 111 Y HN 0.260 nan 8.280 nan 0.000 0.486 112 N N 7.252 125.903 118.700 -0.082 0.000 2.546 112 N HA 0.137 4.888 4.740 0.018 0.000 0.238 112 N C 0.565 175.947 175.510 -0.214 0.000 0.984 112 N CA -0.283 52.684 53.050 -0.139 0.000 0.935 112 N CB 1.603 39.895 38.487 -0.326 0.000 1.122 112 N HN 0.769 nan 8.380 nan 0.000 0.510 113 K N 1.150 121.532 120.400 -0.030 0.000 2.127 113 K HA -0.186 4.145 4.320 0.018 0.000 0.208 113 K C 1.260 177.792 176.600 -0.114 0.000 1.047 113 K CA 1.275 57.571 56.287 0.015 0.000 0.927 113 K CB 0.232 32.774 32.500 0.070 0.000 0.716 113 K HN 0.553 nan 8.250 nan 0.000 0.450 114 E N -0.094 119.990 120.200 -0.192 0.000 2.515 114 E HA -0.187 4.174 4.350 0.018 0.000 0.201 114 E C 0.667 177.176 176.600 -0.152 0.000 1.071 114 E CA 1.285 57.578 56.400 -0.177 0.000 0.880 114 E CB -0.442 29.145 29.700 -0.188 0.000 0.828 114 E HN 0.622 nan 8.360 nan 0.000 0.540 115 H N -0.350 118.505 119.070 -0.359 0.000 2.586 115 H HA 0.188 4.755 4.556 0.018 0.000 0.273 115 H C 0.287 175.170 175.328 -0.742 0.000 0.997 115 H CA -0.592 55.101 56.048 -0.591 0.000 1.177 115 H CB 0.667 29.926 29.762 -0.838 0.000 1.471 115 H HN -0.175 nan 8.280 nan 0.000 0.538 116 K N 1.826 122.000 120.400 -0.378 0.000 2.326 116 K HA -0.011 4.320 4.320 0.018 0.000 0.275 116 K C 0.400 176.928 176.600 -0.120 0.000 1.018 116 K CA 0.025 56.190 56.287 -0.204 0.000 0.962 116 K CB 0.449 32.940 32.500 -0.016 0.000 0.953 116 K HN 0.414 nan 8.250 nan 0.000 0.475 117 N N 0.764 119.421 118.700 -0.072 0.000 2.721 117 N HA -0.266 4.485 4.740 0.018 0.000 0.249 117 N C -0.152 175.317 175.510 -0.069 0.000 1.072 117 N CA 0.354 53.375 53.050 -0.048 0.000 0.710 117 N CB -1.345 37.126 38.487 -0.027 0.000 0.993 117 N HN 0.380 nan 8.380 nan 0.000 0.547 118 L N 1.537 122.695 121.223 -0.107 0.000 2.540 118 L HA 0.049 4.400 4.340 0.018 0.000 0.276 118 L C 0.719 177.544 176.870 -0.075 0.000 1.212 118 L CA 0.141 54.917 54.840 -0.106 0.000 0.893 118 L CB 0.291 42.252 42.059 -0.162 0.000 1.138 118 L HN 0.123 nan 8.230 nan 0.000 0.491 119 D N 3.698 124.062 120.400 -0.060 0.000 2.382 119 D HA -0.008 4.643 4.640 0.018 0.000 0.259 119 D C 0.761 177.029 176.300 -0.053 0.000 1.224 119 D CA 0.354 54.326 54.000 -0.047 0.000 0.894 119 D CB 0.709 41.487 40.800 -0.036 0.000 1.127 119 D HN 0.534 nan 8.370 nan 0.000 0.487 120 K N 2.939 123.309 120.400 -0.051 0.000 2.589 120 K HA -0.128 4.203 4.320 0.018 0.000 0.195 120 K C 1.411 177.983 176.600 -0.048 0.000 1.040 120 K CA 0.527 56.780 56.287 -0.057 0.000 0.950 120 K CB 0.145 32.611 32.500 -0.057 0.000 0.781 120 K HN 0.485 nan 8.250 nan 0.000 0.486 121 K N 1.275 121.652 120.400 -0.038 0.000 2.209 121 K HA -0.099 4.232 4.320 0.018 0.000 0.204 121 K C 1.021 177.603 176.600 -0.030 0.000 1.048 121 K CA 1.091 57.360 56.287 -0.030 0.000 0.940 121 K CB -0.065 32.420 32.500 -0.024 0.000 0.729 121 K HN 0.363 nan 8.250 nan 0.000 0.451 122 N N 0.045 118.722 118.700 -0.038 0.000 2.376 122 N HA 0.047 4.798 4.740 0.018 0.000 0.249 122 N C -0.149 175.336 175.510 -0.041 0.000 1.140 122 N CA -0.150 52.878 53.050 -0.036 0.000 0.870 122 N CB -0.063 38.400 38.487 -0.041 0.000 1.124 122 N HN -0.030 nan 8.380 nan 0.000 0.505 123 c N 0.000 118.574 118.600 -0.044 0.000 2.653 123 c HA 0.000 4.581 4.570 0.018 0.000 0.325 123 c CA 0.000 56.298 56.329 -0.051 0.000 1.963 123 c CB 0.000 42.454 42.510 -0.094 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568