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 1kvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTQDN 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 L N -0.633 120.513 121.223 -0.129 0.000 2.059 2 L HA -0.302 4.038 4.340 -0.000 0.000 0.242 2 L C 2.391 179.078 176.870 -0.304 0.000 1.107 2 L CA 3.530 58.197 54.840 -0.288 0.000 0.836 2 L CB -1.134 40.458 42.059 -0.778 0.000 0.933 2 L HN 0.852 nan 8.230 nan 0.000 0.446 3 W N -1.284 120.080 121.300 0.107 0.000 2.305 3 W HA -0.299 4.361 4.660 0.000 0.000 0.308 3 W C 2.656 179.217 176.519 0.070 0.000 1.226 3 W CA 1.084 58.473 57.345 0.073 0.000 1.253 3 W CB -0.734 28.753 29.460 0.045 0.000 1.146 3 W HN 0.252 nan 8.180 nan 0.000 0.507 4 Q N -0.888 119.001 119.800 0.148 0.000 2.123 4 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 4 Q C 2.080 178.098 176.000 0.031 0.000 0.966 4 Q CA 1.421 57.261 55.803 0.063 0.000 0.845 4 Q CB -0.813 27.712 28.738 -0.355 0.000 0.907 4 Q HN 0.302 nan 8.270 nan 0.000 0.439 5 F N 1.453 121.343 119.950 -0.101 0.000 2.186 5 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 5 F C 1.872 177.616 175.800 -0.095 0.000 1.090 5 F CA 1.240 59.175 58.000 -0.108 0.000 1.307 5 F CB -0.485 38.475 39.000 -0.067 0.000 1.019 5 F HN 0.188 nan 8.300 nan 0.000 0.489 6 N N 0.507 119.146 118.700 -0.101 0.000 2.104 6 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 6 N C 2.088 177.538 175.510 -0.100 0.000 1.024 6 N CA 1.530 54.490 53.050 -0.150 0.000 0.853 6 N CB -0.608 37.890 38.487 0.017 0.000 1.008 6 N HN 0.428 nan 8.380 nan 0.000 0.424 7 G N 0.847 109.661 108.800 0.024 0.000 2.422 7 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 7 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 7 G C 1.704 176.641 174.900 0.062 0.000 1.140 7 G CA 0.259 45.430 45.100 0.118 0.000 0.775 7 G HN 0.266 nan 8.290 nan 0.000 0.545 8 M N -0.028 119.502 119.600 -0.117 0.000 2.117 8 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 8 M C 2.527 178.710 176.300 -0.196 0.000 1.065 8 M CA 1.224 56.414 55.300 -0.183 0.000 1.114 8 M CB -0.306 32.147 32.600 -0.244 0.000 1.361 8 M HN 0.212 nan 8.290 nan 0.000 0.408 9 I N -0.049 120.304 120.570 -0.362 0.000 2.252 9 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 9 I C 2.141 178.164 176.117 -0.156 0.000 1.102 9 I CA 1.335 62.413 61.300 -0.370 0.000 1.385 9 I CB -0.427 37.231 38.000 -0.570 0.000 1.064 9 I HN 0.257 nan 8.210 nan 0.000 0.414 10 K N -0.026 120.320 120.400 -0.090 0.000 2.211 10 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 10 K C 2.271 178.876 176.600 0.008 0.000 1.050 10 K CA 1.159 57.439 56.287 -0.013 0.000 0.945 10 K CB -0.383 32.127 32.500 0.018 0.000 0.732 10 K HN 0.429 nan 8.250 nan 0.000 0.451 11 c N 1.873 120.483 118.600 0.017 0.000 2.432 11 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 11 c C 2.267 176.368 174.090 0.018 0.000 1.249 11 c CA 1.031 57.387 56.329 0.044 0.000 1.725 11 c CB -0.327 42.239 42.510 0.093 0.000 2.028 11 c HN 0.333 nan 8.230 nan 0.000 0.477 12 K N 0.524 120.918 120.400 -0.011 0.000 2.137 12 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 12 K C 0.656 177.257 176.600 0.001 0.000 1.052 12 K CA 1.007 57.288 56.287 -0.010 0.000 0.961 12 K CB -0.136 32.343 32.500 -0.033 0.000 0.741 12 K HN 0.525 nan 8.250 nan 0.000 0.452 13 I N 2.616 123.185 120.570 -0.001 0.000 2.555 13 I HA 0.139 4.309 4.170 -0.000 0.000 0.275 13 I C -2.039 174.092 176.117 0.023 0.000 1.082 13 I CA -1.888 59.427 61.300 0.025 0.000 1.167 13 I CB 1.682 39.719 38.000 0.061 0.000 1.312 13 I HN -0.179 nan 8.210 nan 0.000 0.493 14 P HA -0.160 nan 4.420 nan 0.000 0.219 14 P C 1.380 178.690 177.300 0.016 0.000 1.146 14 P CA 1.165 64.275 63.100 0.017 0.000 0.808 14 P CB 0.179 31.889 31.700 0.015 0.000 0.779 15 S N -2.907 112.800 115.700 0.012 0.000 2.562 15 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 15 S C 1.121 175.720 174.600 -0.001 0.000 0.975 15 S CA -0.202 57.999 58.200 0.002 0.000 0.918 15 S CB -0.634 62.561 63.200 -0.009 0.000 0.772 15 S HN -0.011 nan 8.310 nan 0.000 0.531 16 S N 1.212 116.924 115.700 0.020 0.000 2.652 16 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 16 S C -0.552 174.075 174.600 0.045 0.000 1.243 16 S CA -0.395 57.827 58.200 0.037 0.000 0.999 16 S CB 1.160 64.445 63.200 0.142 0.000 0.973 16 S HN 0.360 nan 8.310 nan 0.000 0.544 17 E N 2.494 122.723 120.200 0.048 0.000 2.873 17 E HA 0.412 4.762 4.350 -0.000 0.000 0.232 17 E C -2.222 174.436 176.600 0.097 0.000 1.123 17 E CA -2.168 54.265 56.400 0.056 0.000 0.809 17 E CB 1.057 30.776 29.700 0.031 0.000 1.366 17 E HN 0.230 nan 8.360 nan 0.000 0.400 18 P HA -0.237 nan 4.420 nan 0.000 0.219 18 P C 0.915 178.350 177.300 0.224 0.000 1.158 18 P CA 1.322 64.581 63.100 0.265 0.000 0.895 18 P CB 0.184 31.922 31.700 0.064 0.000 0.792 19 L N -2.358 118.946 121.223 0.134 0.000 2.551 19 L HA -0.063 4.277 4.340 -0.000 0.000 0.228 19 L C 2.128 179.061 176.870 0.104 0.000 1.153 19 L CA 0.667 55.580 54.840 0.120 0.000 0.851 19 L CB -0.474 41.645 42.059 0.100 0.000 0.959 19 L HN 0.044 nan 8.230 nan 0.000 0.451 20 L N -1.403 119.871 121.223 0.085 0.000 2.349 20 L HA 0.055 4.395 4.340 -0.000 0.000 0.200 20 L C 1.737 178.613 176.870 0.011 0.000 1.064 20 L CA 0.359 55.227 54.840 0.047 0.000 0.821 20 L CB -0.213 41.863 42.059 0.028 0.000 1.027 20 L HN 0.135 nan 8.230 nan 0.000 0.476 21 D N -0.004 120.361 120.400 -0.059 0.000 2.249 21 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 21 D C 1.493 177.542 176.300 -0.418 0.000 0.962 21 D CA 1.304 55.130 54.000 -0.291 0.000 0.860 21 D CB 0.262 40.701 40.800 -0.603 0.000 0.955 21 D HN 0.242 nan 8.370 nan 0.000 0.505 22 F N -0.069 119.908 119.950 0.045 0.000 2.682 22 F HA 0.208 4.735 4.527 -0.000 0.000 0.308 22 F C 0.722 176.591 175.800 0.116 0.000 1.093 22 F CA -0.711 57.311 58.000 0.036 0.000 1.244 22 F CB 0.126 39.116 39.000 -0.017 0.000 1.052 22 F HN -0.305 nan 8.300 nan 0.000 0.573 23 N N 0.991 119.821 118.700 0.217 0.000 2.529 23 N HA 0.119 4.859 4.740 -0.000 0.000 0.278 23 N C -0.312 175.295 175.510 0.162 0.000 1.146 23 N CA 0.168 53.325 53.050 0.178 0.000 0.980 23 N CB 0.193 38.753 38.487 0.122 0.000 1.124 23 N HN -0.010 nan 8.380 nan 0.000 0.458 24 N N 1.266 120.052 118.700 0.143 0.000 2.614 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.276 24 N C -1.907 173.691 175.510 0.147 0.000 1.119 24 N CA 0.725 53.840 53.050 0.108 0.000 0.742 24 N CB -1.188 37.330 38.487 0.052 0.000 0.900 24 N HN 0.480 nan 8.380 nan 0.000 0.549 25 Y N 0.542 120.870 120.300 0.046 0.000 2.376 25 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 25 Y C 1.198 177.118 175.900 0.033 0.000 0.965 25 Y CA 0.617 58.735 58.100 0.030 0.000 1.078 25 Y CB 1.113 39.598 38.460 0.041 0.000 1.193 25 Y HN 0.521 nan 8.280 nan 0.000 0.452 26 G N 2.609 111.258 108.800 -0.252 0.000 2.578 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.284 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.284 26 G C 0.686 175.545 174.900 -0.069 0.000 1.283 26 G CA 0.176 45.187 45.100 -0.148 0.000 0.944 26 G HN 0.903 nan 8.290 nan 0.000 0.558 27 c N -1.296 117.263 118.600 -0.067 0.000 2.673 27 c HA 0.418 4.988 4.570 -0.000 0.000 0.264 27 c C 1.999 175.841 174.090 -0.413 0.000 1.304 27 c CA 1.191 57.380 56.329 -0.234 0.000 1.727 27 c CB -1.135 41.191 42.510 -0.307 0.000 1.932 27 c HN 0.504 nan 8.230 nan 0.000 0.563 28 Y N -1.146 119.186 120.300 0.053 0.000 2.581 28 Y HA 0.212 4.762 4.550 -0.000 0.000 0.271 28 Y C 1.624 177.589 175.900 0.109 0.000 1.100 28 Y CA -0.158 57.987 58.100 0.074 0.000 1.281 28 Y CB -0.272 38.238 38.460 0.083 0.000 1.237 28 Y HN 0.065 nan 8.280 nan 0.000 0.514 29 c N 2.640 121.418 118.600 0.297 0.000 2.423 29 c HA 0.627 5.197 4.570 -0.000 0.000 0.378 29 c C 1.104 175.317 174.090 0.205 0.000 1.068 29 c CA 0.397 56.901 56.329 0.293 0.000 1.371 29 c CB -1.952 40.764 42.510 0.344 0.000 1.856 29 c HN 0.699 nan 8.230 nan 0.000 0.523 30 G N 2.287 111.175 108.800 0.147 0.000 2.350 30 G HA2 0.217 4.177 3.960 -0.000 0.000 0.282 30 G HA3 0.217 4.177 3.960 -0.000 0.000 0.282 30 G C -1.234 173.649 174.900 -0.028 0.000 1.314 30 G CA -1.071 44.061 45.100 0.053 0.000 0.915 30 G HN 0.440 nan 8.290 nan 0.000 0.499 31 L N 1.453 122.612 121.223 -0.106 0.000 2.426 31 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 31 L C 1.513 178.335 176.870 -0.080 0.000 1.169 31 L CA 1.155 55.896 54.840 -0.165 0.000 0.836 31 L CB 0.364 42.305 42.059 -0.197 0.000 1.112 31 L HN 2.152 nan 8.230 nan 0.000 0.465 32 G N 2.019 110.792 108.800 -0.045 0.000 2.645 32 G HA2 0.208 4.168 3.960 -0.000 0.000 0.239 32 G HA3 0.208 4.168 3.960 -0.000 0.000 0.239 32 G C -0.129 174.760 174.900 -0.019 0.000 1.331 32 G CA -0.464 44.625 45.100 -0.018 0.000 0.890 32 G HN 1.358 nan 8.290 nan 0.000 0.572 33 G N -2.163 106.569 108.800 -0.113 0.000 2.270 33 G HA2 0.733 4.693 3.960 -0.000 0.000 0.295 33 G HA3 0.733 4.693 3.960 -0.000 0.000 0.295 33 G C -0.624 174.044 174.900 -0.388 0.000 1.732 33 G CA 0.844 45.692 45.100 -0.419 0.000 0.909 33 G HN 2.569 nan 8.290 nan 0.000 0.730 34 S N 0.193 115.540 115.700 -0.588 0.000 2.570 34 S HA 1.029 5.498 4.470 -0.000 0.000 0.270 34 S C 0.479 174.934 174.600 -0.242 0.000 1.149 34 S CA 0.185 58.234 58.200 -0.251 0.000 0.837 34 S CB 1.595 64.714 63.200 -0.135 0.000 1.124 34 S HN 2.879 nan 8.310 nan 0.000 0.465 35 G N 0.681 109.452 108.800 -0.047 0.000 2.568 35 G HA2 0.072 4.032 3.960 -0.000 0.000 0.222 35 G HA3 0.072 4.032 3.960 -0.000 0.000 0.222 35 G C -0.562 174.409 174.900 0.118 0.000 1.321 35 G CA -0.288 44.812 45.100 0.001 0.000 0.893 35 G HN 1.370 nan 8.290 nan 0.000 0.569 36 T N 3.248 117.859 114.554 0.095 0.000 2.823 36 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 36 T C -2.358 172.434 174.700 0.153 0.000 0.998 36 T CA -0.529 61.647 62.100 0.127 0.000 0.994 36 T CB 1.876 70.775 68.868 0.051 0.000 0.960 36 T HN 0.520 nan 8.240 nan 0.000 0.448 37 P HA 0.031 nan 4.420 nan 0.000 0.267 37 P C 1.118 178.436 177.300 0.031 0.000 1.200 37 P CA -0.324 62.886 63.100 0.183 0.000 0.772 37 P CB 0.474 32.229 31.700 0.091 0.000 0.855 38 V N -1.039 118.836 119.914 -0.064 0.000 2.788 38 V HA 0.060 4.180 4.120 -0.000 0.000 0.251 38 V C 0.395 176.387 176.094 -0.171 0.000 1.068 38 V CA 1.528 63.687 62.300 -0.235 0.000 1.090 38 V CB -0.962 30.492 31.823 -0.614 0.000 0.710 38 V HN 0.606 nan 8.190 nan 0.000 0.467 39 D N -2.408 117.965 120.400 -0.044 0.000 2.921 39 D HA 0.219 4.859 4.640 -0.000 0.000 0.329 39 D C 0.273 176.622 176.300 0.082 0.000 1.293 39 D CA -0.134 53.894 54.000 0.047 0.000 0.964 39 D CB -0.005 40.872 40.800 0.128 0.000 1.435 39 D HN -0.125 nan 8.370 nan 0.000 0.548 40 D N -0.432 120.023 120.400 0.093 0.000 2.117 40 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 40 D C 1.937 178.300 176.300 0.106 0.000 0.982 40 D CA 0.655 54.706 54.000 0.085 0.000 0.828 40 D CB 0.043 40.890 40.800 0.079 0.000 0.967 40 D HN 0.295 nan 8.370 nan 0.000 0.464 41 L N 0.918 122.211 121.223 0.117 0.000 2.012 41 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 41 L C 2.062 178.996 176.870 0.106 0.000 1.073 41 L CA 1.585 56.453 54.840 0.047 0.000 0.748 41 L CB -0.078 41.915 42.059 -0.110 0.000 0.891 41 L HN -0.115 nan 8.230 nan 0.000 0.431 42 D N -0.351 120.179 120.400 0.218 0.000 2.144 42 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 42 D C 2.278 178.667 176.300 0.148 0.000 0.984 42 D CA 1.062 55.216 54.000 0.256 0.000 0.834 42 D CB 0.076 41.016 40.800 0.234 0.000 0.955 42 D HN 0.163 nan 8.370 nan 0.000 0.465 43 R N -0.660 119.887 120.500 0.078 0.000 2.092 43 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 43 R C 2.429 178.734 176.300 0.008 0.000 1.119 43 R CA 1.302 57.395 56.100 -0.012 0.000 0.970 43 R CB -0.462 29.844 30.300 0.009 0.000 0.864 43 R HN 0.218 nan 8.270 nan 0.000 0.440 44 c N -0.536 118.131 118.600 0.111 0.000 2.413 44 c HA -0.187 4.383 4.570 -0.000 0.000 0.276 44 c C 2.834 177.043 174.090 0.198 0.000 1.236 44 c CA 0.751 57.194 56.329 0.189 0.000 1.735 44 c CB -0.977 41.776 42.510 0.405 0.000 2.031 44 c HN 0.685 nan 8.230 nan 0.000 0.474 45 c N -0.179 118.582 118.600 0.269 0.000 2.425 45 c HA -0.149 4.421 4.570 -0.000 0.000 0.277 45 c C 2.758 176.895 174.090 0.079 0.000 1.280 45 c CA 1.276 57.761 56.329 0.260 0.000 1.744 45 c CB -1.640 41.082 42.510 0.353 0.000 1.989 45 c HN 0.718 nan 8.230 nan 0.000 0.491 46 Q N 0.891 120.600 119.800 -0.151 0.000 2.061 46 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 46 Q C 1.995 177.860 176.000 -0.225 0.000 0.984 46 Q CA 2.416 57.884 55.803 -0.559 0.000 0.846 46 Q CB -0.245 27.896 28.738 -0.995 0.000 0.902 46 Q HN 0.651 nan 8.270 nan 0.000 0.421 47 T N 0.924 115.400 114.554 -0.130 0.000 2.720 47 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 47 T C 1.694 176.375 174.700 -0.033 0.000 1.037 47 T CA 1.621 63.681 62.100 -0.067 0.000 1.144 47 T CB -0.274 68.568 68.868 -0.044 0.000 0.864 47 T HN 0.432 nan 8.240 nan 0.000 0.444 48 Q N 0.598 120.382 119.800 -0.027 0.000 2.119 48 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 48 Q C 1.657 177.669 176.000 0.020 0.000 0.972 48 Q CA 1.599 57.385 55.803 -0.027 0.000 0.847 48 Q CB -0.136 28.532 28.738 -0.117 0.000 0.903 48 Q HN 0.419 nan 8.270 nan 0.000 0.433 49 D N 0.481 120.880 120.400 -0.002 0.000 2.123 49 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 49 D C 1.506 177.865 176.300 0.099 0.000 0.992 49 D CA 1.104 55.130 54.000 0.045 0.000 0.833 49 D CB -0.243 40.633 40.800 0.128 0.000 0.954 49 D HN 0.286 nan 8.370 nan 0.000 0.455 50 N N -0.362 118.376 118.700 0.064 0.000 2.309 50 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 50 N C 1.759 177.331 175.510 0.104 0.000 1.018 50 N CA 0.318 53.408 53.050 0.068 0.000 0.876 50 N CB -0.580 37.920 38.487 0.022 0.000 0.972 50 N HN 0.247 nan 8.380 nan 0.000 0.434 51 c N 0.175 118.847 118.600 0.120 0.000 2.476 51 c HA -0.054 4.516 4.570 -0.000 0.000 0.278 51 c C 2.416 176.654 174.090 0.246 0.000 1.274 51 c CA 0.288 56.710 56.329 0.155 0.000 1.713 51 c CB -1.225 41.301 42.510 0.027 0.000 2.039 51 c HN 0.359 nan 8.230 nan 0.000 0.484 52 Y N 1.174 121.475 120.300 0.001 0.000 2.181 52 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 52 Y C 2.577 178.479 175.900 0.004 0.000 1.146 52 Y CA 2.175 60.255 58.100 -0.034 0.000 1.164 52 Y CB -0.567 37.799 38.460 -0.156 0.000 0.982 52 Y HN 0.339 nan 8.280 nan 0.000 0.515 53 K N 0.071 120.587 120.400 0.193 0.000 2.103 53 K HA -0.302 4.018 4.320 -0.000 0.000 0.207 53 K C 2.212 178.845 176.600 0.056 0.000 1.048 53 K CA 1.808 58.162 56.287 0.112 0.000 0.930 53 K CB -0.121 32.440 32.500 0.102 0.000 0.716 53 K HN 0.323 nan 8.250 nan 0.000 0.444 54 Q N -0.205 119.638 119.800 0.072 0.000 2.172 54 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 54 Q C 1.699 177.591 176.000 -0.180 0.000 0.964 54 Q CA 1.389 57.193 55.803 0.002 0.000 0.855 54 Q CB -0.096 28.709 28.738 0.112 0.000 0.918 54 Q HN 0.355 nan 8.270 nan 0.000 0.444 55 A N 0.406 123.139 122.820 -0.145 0.000 2.019 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 55 A C 1.904 179.334 177.584 -0.257 0.000 1.164 55 A CA 1.649 53.455 52.037 -0.386 0.000 0.644 55 A CB -0.336 18.586 19.000 -0.130 0.000 0.805 55 A HN 0.304 nan 8.150 nan 0.000 0.449 56 K N -0.178 120.147 120.400 -0.125 0.000 2.097 56 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 56 K C 1.274 177.819 176.600 -0.092 0.000 1.049 56 K CA 1.328 57.569 56.287 -0.077 0.000 0.933 56 K CB -0.061 32.430 32.500 -0.015 0.000 0.717 56 K HN 0.182 nan 8.250 nan 0.000 0.442 57 K N 0.509 120.844 120.400 -0.109 0.000 2.591 57 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 57 K C -0.579 175.941 176.600 -0.133 0.000 1.026 57 K CA 0.244 56.472 56.287 -0.098 0.000 1.127 57 K CB -0.104 32.348 32.500 -0.081 0.000 0.871 57 K HN 0.047 nan 8.250 nan 0.000 0.507 58 L N 0.346 121.464 121.223 -0.176 0.000 2.295 58 L HA 0.198 4.538 4.340 -0.000 0.000 0.285 58 L C 0.627 177.422 176.870 -0.125 0.000 1.035 58 L CA -0.673 54.054 54.840 -0.190 0.000 0.806 58 L CB 1.606 43.482 42.059 -0.306 0.000 1.214 58 L HN 0.005 nan 8.230 nan 0.000 0.426 59 D N 0.635 120.978 120.400 -0.095 0.000 2.158 59 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 59 D C 1.949 178.211 176.300 -0.063 0.000 0.995 59 D CA 1.456 55.416 54.000 -0.065 0.000 0.846 59 D CB 0.213 40.983 40.800 -0.051 0.000 0.941 59 D HN 0.526 nan 8.370 nan 0.000 0.456 60 S N -0.656 114.998 115.700 -0.077 0.000 2.419 60 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 60 S C 1.971 176.534 174.600 -0.061 0.000 1.019 60 S CA 0.625 58.787 58.200 -0.064 0.000 0.982 60 S CB -0.225 62.931 63.200 -0.073 0.000 0.789 60 S HN 0.370 nan 8.310 nan 0.000 0.490 61 c N 1.735 120.286 118.600 -0.082 0.000 2.791 61 c HA 0.191 4.761 4.570 -0.000 0.000 0.270 61 c C 1.083 175.148 174.090 -0.042 0.000 1.257 61 c CA -0.791 55.497 56.329 -0.067 0.000 1.699 61 c CB -1.272 41.178 42.510 -0.100 0.000 1.904 61 c HN 0.585 nan 8.230 nan 0.000 0.603 62 K N 0.698 121.074 120.400 -0.039 0.000 2.206 62 K HA 0.460 4.780 4.320 -0.000 0.000 0.268 62 K C -0.130 176.463 176.600 -0.013 0.000 1.111 62 K CA 0.063 56.336 56.287 -0.024 0.000 0.955 62 K CB 0.594 33.078 32.500 -0.027 0.000 1.406 62 K HN -0.022 nan 8.250 nan 0.000 0.427 63 V N 2.967 122.878 119.914 -0.004 0.000 6.071 63 V HA -0.043 4.077 4.120 -0.000 0.000 1.014 63 V C -1.792 174.308 176.094 0.011 0.000 2.798 63 V CA 0.005 62.307 62.300 0.003 0.000 5.233 63 V CB -0.395 31.429 31.823 0.001 0.000 0.235 63 V HN 0.640 nan 8.190 nan 0.000 0.697 64 L N 1.513 122.743 121.223 0.012 0.000 2.504 64 L HA 0.421 4.761 4.340 -0.000 0.000 0.249 64 L C 1.541 178.432 176.870 0.034 0.000 1.120 64 L CA 0.792 55.646 54.840 0.024 0.000 0.997 64 L CB 1.074 43.146 42.059 0.022 0.000 1.349 64 L HN 0.266 nan 8.230 nan 0.000 0.439 65 V N -2.196 117.741 119.914 0.037 0.000 2.660 65 V HA -0.264 3.856 4.120 -0.000 0.000 0.257 65 V C 1.601 177.733 176.094 0.064 0.000 1.088 65 V CA 1.944 64.272 62.300 0.047 0.000 1.106 65 V CB -0.566 31.282 31.823 0.042 0.000 0.686 65 V HN 0.618 nan 8.190 nan 0.000 0.481 66 D N 1.151 121.591 120.400 0.068 0.000 2.239 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 66 D C 1.010 177.377 176.300 0.112 0.000 0.993 66 D CA 1.651 55.705 54.000 0.089 0.000 0.874 66 D CB -0.209 40.644 40.800 0.089 0.000 0.922 66 D HN 0.918 nan 8.370 nan 0.000 0.464 67 N N -1.695 117.067 118.700 0.103 0.000 4.147 67 N HA -0.134 4.606 4.740 -0.000 0.000 0.320 67 N C -2.170 173.417 175.510 0.128 0.000 2.196 67 N CA 0.265 53.394 53.050 0.132 0.000 2.953 67 N CB -0.008 38.593 38.487 0.190 0.000 0.303 67 N HN -0.072 nan 8.380 nan 0.000 0.729 68 P HA -0.204 nan 4.420 nan 0.000 0.217 68 P C 1.029 178.372 177.300 0.072 0.000 1.148 68 P CA 1.757 64.853 63.100 -0.008 0.000 0.834 68 P CB -0.232 31.331 31.700 -0.229 0.000 0.783 69 Y N 0.391 120.821 120.300 0.217 0.000 2.421 69 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 69 Y C 1.707 177.612 175.900 0.007 0.000 1.136 69 Y CA 1.398 59.550 58.100 0.086 0.000 1.255 69 Y CB -0.823 37.638 38.460 0.000 0.000 0.991 69 Y HN -0.007 nan 8.280 nan 0.000 0.552 70 T N -1.097 113.575 114.554 0.196 0.000 3.337 70 T HA 0.081 4.431 4.350 -0.000 0.000 0.299 70 T C -0.015 174.781 174.700 0.160 0.000 0.998 70 T CA -0.361 61.850 62.100 0.186 0.000 0.948 70 T CB -0.182 68.824 68.868 0.231 0.000 1.170 70 T HN 0.054 nan 8.240 nan 0.000 0.508 71 N N 3.380 122.156 118.700 0.127 0.000 2.521 71 N HA 0.189 4.929 4.740 -0.000 0.000 0.236 71 N C -0.609 174.974 175.510 0.122 0.000 1.067 71 N CA -0.058 53.058 53.050 0.111 0.000 0.939 71 N CB 0.427 38.968 38.487 0.089 0.000 1.201 71 N HN 0.352 nan 8.380 nan 0.000 0.511 72 N N 2.845 121.604 118.700 0.099 0.000 2.468 72 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 72 N C -0.546 175.012 175.510 0.080 0.000 1.199 72 N CA 0.516 53.589 53.050 0.039 0.000 0.928 72 N CB 0.617 39.142 38.487 0.063 0.000 1.059 72 N HN 0.477 nan 8.380 nan 0.000 0.467 73 Y N -0.981 119.382 120.300 0.104 0.000 2.633 73 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 73 Y C -0.392 175.596 175.900 0.146 0.000 1.045 73 Y CA -1.286 56.869 58.100 0.093 0.000 1.098 73 Y CB 0.608 39.101 38.460 0.055 0.000 1.296 73 Y HN 0.141 nan 8.280 nan 0.000 0.494 74 S N 1.376 117.300 115.700 0.374 0.000 2.525 74 S HA 0.685 5.155 4.470 -0.000 0.000 0.290 74 S C -1.439 173.416 174.600 0.425 0.000 1.152 74 S CA -0.622 57.742 58.200 0.273 0.000 1.072 74 S CB 0.870 64.152 63.200 0.136 0.000 1.027 74 S HN 0.825 nan 8.310 nan 0.000 0.500 75 Y N -0.924 119.480 120.300 0.173 0.000 2.750 75 Y HA 0.760 5.309 4.550 -0.000 0.000 0.335 75 Y C -1.053 174.899 175.900 0.088 0.000 1.252 75 Y CA -1.200 56.990 58.100 0.149 0.000 1.064 75 Y CB 0.528 39.130 38.460 0.236 0.000 1.321 75 Y HN 0.697 nan 8.280 nan 0.000 0.451 76 S N 0.305 115.957 115.700 -0.080 0.000 2.588 76 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 76 S C -1.776 172.835 174.600 0.018 0.000 1.130 76 S CA -0.629 57.431 58.200 -0.233 0.000 0.855 76 S CB 1.466 64.608 63.200 -0.098 0.000 1.116 76 S HN 1.428 nan 8.310 nan 0.000 0.472 77 c N 2.177 120.757 118.600 -0.033 0.000 2.316 77 c HA 0.839 5.409 4.570 -0.000 0.000 0.324 77 c C -0.188 173.915 174.090 0.022 0.000 1.226 77 c CA -0.010 56.363 56.329 0.074 0.000 1.450 77 c CB -0.010 42.569 42.510 0.115 0.000 2.123 77 c HN 0.924 nan 8.230 nan 0.000 0.454 78 S N 5.565 121.282 115.700 0.028 0.000 2.561 78 S HA 0.442 4.912 4.470 -0.000 0.000 0.303 78 S C 0.085 174.696 174.600 0.018 0.000 1.110 78 S CA -0.314 57.894 58.200 0.013 0.000 1.034 78 S CB 0.398 63.602 63.200 0.007 0.000 1.010 78 S HN 1.174 nan 8.310 nan 0.000 0.482 79 N N 4.073 122.782 118.700 0.014 0.000 2.696 79 N HA -0.288 4.452 4.740 -0.000 0.000 0.271 79 N C -0.399 175.122 175.510 0.018 0.000 0.997 79 N CA 1.175 54.233 53.050 0.014 0.000 0.801 79 N CB -1.975 36.518 38.487 0.010 0.000 0.913 79 N HN 0.940 nan 8.380 nan 0.000 0.557 80 N N -2.311 116.403 118.700 0.023 0.000 2.741 80 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 80 N C -0.778 174.748 175.510 0.028 0.000 1.112 80 N CA 1.486 54.552 53.050 0.025 0.000 0.750 80 N CB -0.571 37.927 38.487 0.018 0.000 1.119 80 N HN 0.819 nan 8.380 nan 0.000 0.561 81 E N 0.369 120.591 120.200 0.036 0.000 2.248 81 E HA 0.596 4.946 4.350 -0.000 0.000 0.267 81 E C -0.944 175.696 176.600 0.067 0.000 0.877 81 E CA -0.681 55.742 56.400 0.038 0.000 0.759 81 E CB 1.177 30.892 29.700 0.025 0.000 1.182 81 E HN 0.221 nan 8.360 nan 0.000 0.418 82 I N 2.630 123.245 120.570 0.074 0.000 2.396 82 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 82 I C -0.236 175.946 176.117 0.109 0.000 0.999 82 I CA -0.183 61.196 61.300 0.133 0.000 1.310 82 I CB 1.667 39.712 38.000 0.074 0.000 1.404 82 I HN 0.370 nan 8.210 nan 0.000 0.496 83 T N 4.474 119.130 114.554 0.169 0.000 2.937 83 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 83 T C -0.587 174.202 174.700 0.149 0.000 0.991 83 T CA -0.406 61.758 62.100 0.106 0.000 0.990 83 T CB 0.977 69.887 68.868 0.069 0.000 0.991 83 T HN 0.489 nan 8.240 nan 0.000 0.440 84 c N 2.420 121.066 118.600 0.078 0.000 2.536 84 c HA 0.588 5.158 4.570 -0.000 0.000 0.396 84 c C 1.373 175.504 174.090 0.068 0.000 1.279 84 c CA -0.332 56.042 56.329 0.074 0.000 2.148 84 c CB 0.483 42.961 42.510 -0.053 0.000 2.584 84 c HN 0.911 nan 8.230 nan 0.000 0.579 85 S N 1.264 117.024 115.700 0.100 0.000 2.545 85 S HA 0.149 4.619 4.470 -0.000 0.000 0.275 85 S C 1.335 175.960 174.600 0.042 0.000 1.299 85 S CA -0.099 58.143 58.200 0.070 0.000 1.048 85 S CB 0.781 64.032 63.200 0.086 0.000 0.938 85 S HN 0.981 nan 8.310 nan 0.000 0.496 86 S N 3.000 118.716 115.700 0.026 0.000 2.442 86 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 86 S C 1.406 176.019 174.600 0.021 0.000 1.007 86 S CA 1.186 59.396 58.200 0.016 0.000 0.965 86 S CB -0.348 62.859 63.200 0.011 0.000 0.773 86 S HN 0.866 nan 8.310 nan 0.000 0.504 87 E N 1.665 121.883 120.200 0.030 0.000 2.482 87 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 87 E C -0.436 176.189 176.600 0.042 0.000 1.047 87 E CA -0.105 56.315 56.400 0.033 0.000 0.869 87 E CB -0.269 29.451 29.700 0.034 0.000 0.836 87 E HN 0.714 nan 8.360 nan 0.000 0.520 88 N N 1.532 120.262 118.700 0.049 0.000 2.497 88 N HA 0.031 4.771 4.740 -0.000 0.000 0.268 88 N C -0.153 175.377 175.510 0.034 0.000 1.171 88 N CA -0.478 52.607 53.050 0.057 0.000 0.948 88 N CB 0.565 39.086 38.487 0.055 0.000 1.069 88 N HN 0.063 nan 8.380 nan 0.000 0.460 89 N N 1.025 119.747 118.700 0.036 0.000 2.263 89 N HA 0.026 4.766 4.740 -0.000 0.000 0.239 89 N C 1.189 176.707 175.510 0.015 0.000 1.317 89 N CA -0.138 52.925 53.050 0.022 0.000 0.909 89 N CB 0.229 38.729 38.487 0.021 0.000 1.171 89 N HN 0.616 nan 8.380 nan 0.000 0.492 90 A N 0.386 123.209 122.820 0.006 0.000 1.884 90 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 90 A C 2.583 180.172 177.584 0.009 0.000 1.197 90 A CA 2.191 54.230 52.037 0.003 0.000 0.637 90 A CB -1.299 17.694 19.000 -0.013 0.000 0.827 90 A HN 0.786 nan 8.150 nan 0.000 0.450 91 c N -0.413 118.182 118.600 -0.009 0.000 2.442 91 c HA -0.114 4.455 4.570 -0.000 0.000 0.279 91 c C 2.694 176.788 174.090 0.006 0.000 1.237 91 c CA 1.693 58.011 56.329 -0.018 0.000 1.722 91 c CB -1.487 41.004 42.510 -0.031 0.000 2.056 91 c HN 0.726 nan 8.230 nan 0.000 0.469 92 E N 1.106 121.314 120.200 0.014 0.000 2.160 92 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 92 E C 2.265 178.812 176.600 -0.089 0.000 0.991 92 E CA 1.503 57.917 56.400 0.024 0.000 0.810 92 E CB -0.345 29.423 29.700 0.112 0.000 0.742 92 E HN 0.741 nan 8.360 nan 0.000 0.466 93 A N 0.532 123.320 122.820 -0.053 0.000 1.930 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 93 A C 1.994 179.489 177.584 -0.149 0.000 1.175 93 A CA 0.979 52.955 52.037 -0.101 0.000 0.627 93 A CB -0.645 18.334 19.000 -0.035 0.000 0.815 93 A HN 0.322 nan 8.150 nan 0.000 0.443 94 F N 0.622 120.447 119.950 -0.209 0.000 2.084 94 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 94 F C 1.935 177.533 175.800 -0.337 0.000 1.111 94 F CA 1.434 59.297 58.000 -0.229 0.000 1.224 94 F CB -0.085 38.806 39.000 -0.182 0.000 0.991 94 F HN 0.125 nan 8.300 nan 0.000 0.471 95 I N 0.032 120.485 120.570 -0.195 0.000 2.264 95 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 95 I C 2.919 178.643 176.117 -0.655 0.000 1.111 95 I CA 1.046 62.062 61.300 -0.474 0.000 1.382 95 I CB -2.033 35.744 38.000 -0.372 0.000 1.060 95 I HN 0.415 nan 8.210 nan 0.000 0.418 96 c N 1.003 119.086 118.600 -0.861 0.000 2.413 96 c HA -0.218 4.352 4.570 -0.000 0.000 0.278 96 c C 2.850 176.558 174.090 -0.637 0.000 1.224 96 c CA 1.581 57.186 56.329 -1.207 0.000 1.732 96 c CB -1.325 40.573 42.510 -1.020 0.000 2.050 96 c HN 0.583 nan 8.230 nan 0.000 0.463 97 N N -0.484 117.910 118.700 -0.510 0.000 2.149 97 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 97 N C 1.752 177.006 175.510 -0.426 0.000 1.019 97 N CA 2.028 54.826 53.050 -0.421 0.000 0.857 97 N CB -0.233 37.990 38.487 -0.440 0.000 0.997 97 N HN 0.630 nan 8.380 nan 0.000 0.426 98 c N 0.771 119.064 118.600 -0.513 0.000 2.429 98 c HA -0.063 4.507 4.570 -0.000 0.000 0.277 98 c C 2.114 176.021 174.090 -0.306 0.000 1.262 98 c CA 0.425 56.516 56.329 -0.397 0.000 1.733 98 c CB -0.944 41.332 42.510 -0.390 0.000 2.010 98 c HN 0.498 nan 8.230 nan 0.000 0.483 99 D N -0.080 120.118 120.400 -0.337 0.000 2.194 99 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 99 D C 2.269 178.485 176.300 -0.140 0.000 0.964 99 D CA 0.720 54.534 54.000 -0.309 0.000 0.846 99 D CB -0.457 40.243 40.800 -0.167 0.000 0.962 99 D HN 0.509 nan 8.370 nan 0.000 0.490 100 R N 0.744 121.127 120.500 -0.195 0.000 2.062 100 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 100 R C 1.700 177.916 176.300 -0.140 0.000 1.128 100 R CA 1.081 57.092 56.100 -0.148 0.000 0.960 100 R CB 0.037 30.243 30.300 -0.156 0.000 0.855 100 R HN -0.027 nan 8.270 nan 0.000 0.432 101 N N 0.720 119.319 118.700 -0.168 0.000 2.137 101 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 101 N C 1.495 176.923 175.510 -0.138 0.000 1.017 101 N CA 1.718 54.683 53.050 -0.142 0.000 0.859 101 N CB -0.386 38.009 38.487 -0.153 0.000 1.002 101 N HN 0.382 nan 8.380 nan 0.000 0.428 102 A N 0.515 123.226 122.820 -0.182 0.000 1.897 102 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 102 A C 2.297 179.591 177.584 -0.483 0.000 1.181 102 A CA 1.633 53.508 52.037 -0.271 0.000 0.620 102 A CB -0.791 18.015 19.000 -0.323 0.000 0.821 102 A HN 0.295 nan 8.150 nan 0.000 0.443 103 A N -0.199 122.434 122.820 -0.311 0.000 1.969 103 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 103 A C 2.076 179.527 177.584 -0.220 0.000 1.169 103 A CA 1.395 53.188 52.037 -0.407 0.000 0.635 103 A CB -0.522 18.324 19.000 -0.257 0.000 0.810 103 A HN 0.504 nan 8.150 nan 0.000 0.445 104 I N -1.323 119.168 120.570 -0.133 0.000 2.233 104 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 104 I C 2.681 178.798 176.117 -0.001 0.000 1.093 104 I CA 1.004 62.271 61.300 -0.055 0.000 1.380 104 I CB -0.498 37.471 38.000 -0.051 0.000 1.067 104 I HN 0.535 nan 8.210 nan 0.000 0.413 105 c N 1.231 119.835 118.600 0.007 0.000 2.413 105 c HA -0.250 4.320 4.570 -0.000 0.000 0.277 105 c C 2.854 177.075 174.090 0.219 0.000 1.228 105 c CA 0.857 57.243 56.329 0.095 0.000 1.731 105 c CB -1.107 41.464 42.510 0.102 0.000 2.042 105 c HN 0.431 nan 8.230 nan 0.000 0.468 106 F N 2.101 122.028 119.950 -0.038 0.000 2.120 106 F HA -0.122 4.405 4.527 0.000 0.000 0.300 106 F C 2.891 178.683 175.800 -0.014 0.000 1.095 106 F CA 1.918 59.880 58.000 -0.063 0.000 1.249 106 F CB -1.421 37.392 39.000 -0.312 0.000 0.995 106 F HN 0.451 nan 8.300 nan 0.000 0.480 107 S N -1.107 114.696 115.700 0.172 0.000 2.561 107 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 107 S C 1.449 176.103 174.600 0.090 0.000 0.977 107 S CA 0.395 58.657 58.200 0.105 0.000 0.926 107 S CB -0.177 63.051 63.200 0.048 0.000 0.769 107 S HN 0.209 nan 8.310 nan 0.000 0.533 108 K N 1.404 121.863 120.400 0.097 0.000 2.358 108 K HA 0.312 4.632 4.320 -0.000 0.000 0.200 108 K C 0.437 177.087 176.600 0.084 0.000 1.030 108 K CA 0.172 56.504 56.287 0.076 0.000 1.097 108 K CB 1.088 33.623 32.500 0.059 0.000 0.862 108 K HN 0.535 nan 8.250 nan 0.000 0.534 109 V N -0.380 119.599 119.914 0.109 0.000 3.046 109 V HA 0.640 4.760 4.120 -0.000 0.000 0.316 109 V C -2.624 173.539 176.094 0.115 0.000 1.104 109 V CA -2.257 60.106 62.300 0.104 0.000 1.006 109 V CB 1.670 33.559 31.823 0.110 0.000 1.058 109 V HN -0.094 nan 8.190 nan 0.000 0.440 110 P HA 0.323 nan 4.420 nan 0.000 0.281 110 P C -1.790 175.606 177.300 0.160 0.000 1.249 110 P CA -0.206 62.968 63.100 0.123 0.000 0.810 110 P CB 0.960 32.715 31.700 0.092 0.000 1.008 111 Y N 2.194 122.508 120.300 0.024 0.000 2.353 111 Y HA 0.272 4.822 4.550 0.000 0.000 0.340 111 Y C -0.137 175.800 175.900 0.062 0.000 0.972 111 Y CA -0.540 57.561 58.100 0.003 0.000 1.157 111 Y CB 0.587 38.996 38.460 -0.084 0.000 1.157 111 Y HN 0.230 nan 8.280 nan 0.000 0.495 112 N N 6.135 124.711 118.700 -0.206 0.000 2.485 112 N HA 0.122 4.862 4.740 -0.000 0.000 0.243 112 N C 0.175 175.426 175.510 -0.431 0.000 0.987 112 N CA -0.406 52.507 53.050 -0.229 0.000 0.940 112 N CB 1.570 39.938 38.487 -0.198 0.000 1.122 112 N HN 0.592 nan 8.380 nan 0.000 0.509 113 K N 1.069 121.286 120.400 -0.305 0.000 2.574 113 K HA -0.068 4.252 4.320 -0.000 0.000 0.193 113 K C 0.710 177.145 176.600 -0.276 0.000 1.035 113 K CA 0.800 56.950 56.287 -0.229 0.000 0.982 113 K CB 0.245 32.723 32.500 -0.036 0.000 0.795 113 K HN 0.452 nan 8.250 nan 0.000 0.491 114 E N -0.595 119.344 120.200 -0.434 0.000 2.442 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 114 E C 0.782 177.026 176.600 -0.594 0.000 1.030 114 E CA 0.612 56.720 56.400 -0.486 0.000 0.869 114 E CB 0.203 29.580 29.700 -0.539 0.000 0.857 114 E HN 0.349 nan 8.360 nan 0.000 0.505 115 H N -0.378 118.443 119.070 -0.415 0.000 2.652 115 H HA 0.230 4.785 4.556 -0.000 0.000 0.274 115 H C 0.432 175.332 175.328 -0.714 0.000 1.021 115 H CA 0.022 55.695 56.048 -0.626 0.000 1.187 115 H CB 0.356 29.599 29.762 -0.865 0.000 1.505 115 H HN -0.069 nan 8.280 nan 0.000 0.530 116 K N 1.706 121.877 120.400 -0.382 0.000 2.154 116 K HA 0.003 4.323 4.320 -0.000 0.000 0.264 116 K C 0.496 177.042 176.600 -0.091 0.000 1.008 116 K CA -0.125 56.081 56.287 -0.135 0.000 0.937 116 K CB 0.853 33.383 32.500 0.050 0.000 1.002 116 K HN 0.150 nan 8.250 nan 0.000 0.469 117 N N 1.399 120.078 118.700 -0.035 0.000 2.708 117 N HA -0.225 4.514 4.740 -0.000 0.000 0.251 117 N C -0.526 174.953 175.510 -0.052 0.000 1.123 117 N CA 0.417 53.449 53.050 -0.030 0.000 0.739 117 N CB -1.082 37.392 38.487 -0.022 0.000 1.113 117 N HN 0.520 nan 8.380 nan 0.000 0.561 118 L N 0.943 122.119 121.223 -0.080 0.000 2.540 118 L HA -0.003 4.337 4.340 -0.000 0.000 0.276 118 L C 0.501 177.333 176.870 -0.063 0.000 1.212 118 L CA 0.622 55.414 54.840 -0.080 0.000 0.893 118 L CB 0.035 42.024 42.059 -0.117 0.000 1.138 118 L HN 0.341 nan 8.230 nan 0.000 0.491 119 D N 3.570 123.938 120.400 -0.053 0.000 2.390 119 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 119 D C 0.563 176.829 176.300 -0.057 0.000 1.144 119 D CA 0.116 54.088 54.000 -0.047 0.000 0.880 119 D CB 0.786 41.563 40.800 -0.038 0.000 1.182 119 D HN 0.394 nan 8.370 nan 0.000 0.451 120 K N 2.880 123.246 120.400 -0.057 0.000 2.630 120 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 120 K C 0.928 177.493 176.600 -0.059 0.000 1.024 120 K CA 0.237 56.484 56.287 -0.067 0.000 1.157 120 K CB 0.258 32.717 32.500 -0.068 0.000 0.899 120 K HN 0.341 nan 8.250 nan 0.000 0.501 121 K N 0.307 120.677 120.400 -0.050 0.000 2.367 121 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 121 K C 0.448 177.022 176.600 -0.043 0.000 1.027 121 K CA 0.289 56.552 56.287 -0.041 0.000 1.075 121 K CB 0.354 32.835 32.500 -0.032 0.000 0.845 121 K HN 0.105 nan 8.250 nan 0.000 0.529 122 N N -0.254 118.414 118.700 -0.053 0.000 2.270 122 N HA 0.032 4.772 4.740 -0.000 0.000 0.198 122 N C -0.382 175.088 175.510 -0.066 0.000 1.117 122 N CA 0.082 53.098 53.050 -0.056 0.000 0.845 122 N CB 0.322 38.770 38.487 -0.065 0.000 0.980 122 N HN 0.053 nan 8.380 nan 0.000 0.486 123 c N 0.000 118.557 118.600 -0.072 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.278 56.329 -0.084 0.000 1.963 123 c CB 0.000 42.427 42.510 -0.138 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568