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 2phi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKVLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 0.000 177.711 177.584 0.212 0.000 1.274 1 A CA 0.000 52.093 52.037 0.093 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 L N -0.014 121.388 121.223 0.298 0.000 2.129 2 L HA -0.183 4.158 4.340 0.001 0.000 0.212 2 L C 2.175 179.229 176.870 0.306 0.000 1.087 2 L CA 2.328 57.378 54.840 0.351 0.000 0.757 2 L CB -0.233 42.029 42.059 0.339 0.000 0.896 2 L HN 0.921 nan 8.230 nan 0.000 0.434 3 W N 0.938 122.305 121.300 0.111 0.000 2.388 3 W HA -0.185 4.476 4.660 0.001 0.000 0.294 3 W C 2.594 179.161 176.519 0.080 0.000 1.212 3 W CA 1.397 58.791 57.345 0.081 0.000 1.271 3 W CB -0.025 29.471 29.460 0.060 0.000 1.126 3 W HN 0.134 nan 8.180 nan 0.000 0.535 4 Q N -1.014 118.911 119.800 0.208 0.000 2.079 4 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 4 Q C 2.189 178.160 176.000 -0.047 0.000 0.974 4 Q CA 1.591 57.408 55.803 0.023 0.000 0.840 4 Q CB -0.909 27.786 28.738 -0.072 0.000 0.898 4 Q HN 0.306 nan 8.270 nan 0.000 0.430 5 F N 2.112 122.034 119.950 -0.047 0.000 2.171 5 F HA -0.143 4.384 4.527 0.001 0.000 0.300 5 F C 1.991 177.714 175.800 -0.129 0.000 1.090 5 F CA 1.276 59.241 58.000 -0.058 0.000 1.293 5 F CB -0.062 38.983 39.000 0.074 0.000 1.013 5 F HN -0.088 nan 8.300 nan 0.000 0.486 6 R N 0.020 120.365 120.500 -0.258 0.000 2.096 6 R HA -0.095 4.246 4.340 0.001 0.000 0.235 6 R C 2.389 178.477 176.300 -0.354 0.000 1.127 6 R CA 1.339 57.217 56.100 -0.370 0.000 0.968 6 R CB -1.416 28.730 30.300 -0.256 0.000 0.861 6 R HN 0.274 nan 8.270 nan 0.000 0.440 7 S N 1.186 116.642 115.700 -0.407 0.000 2.355 7 S HA -0.042 4.428 4.470 0.001 0.000 0.222 7 S C 2.032 176.544 174.600 -0.146 0.000 1.031 7 S CA 1.173 59.173 58.200 -0.333 0.000 0.993 7 S CB -0.107 62.860 63.200 -0.388 0.000 0.859 7 S HN 0.250 nan 8.310 nan 0.000 0.453 8 M N 0.459 119.958 119.600 -0.167 0.000 2.279 8 M HA -0.043 4.438 4.480 0.001 0.000 0.264 8 M C 1.788 178.017 176.300 -0.118 0.000 1.062 8 M CA 1.215 56.456 55.300 -0.099 0.000 1.099 8 M CB -0.553 31.973 32.600 -0.124 0.000 1.394 8 M HN 0.280 nan 8.290 nan 0.000 0.426 9 I N -0.005 120.434 120.570 -0.217 0.000 2.353 9 I HA -0.254 3.917 4.170 0.001 0.000 0.248 9 I C 2.184 178.242 176.117 -0.097 0.000 1.119 9 I CA 1.200 62.380 61.300 -0.200 0.000 1.417 9 I CB -0.277 37.546 38.000 -0.295 0.000 1.078 9 I HN 0.209 nan 8.210 nan 0.000 0.421 10 K N -0.275 120.062 120.400 -0.105 0.000 2.439 10 K HA -0.118 4.202 4.320 0.001 0.000 0.197 10 K C 2.133 178.705 176.600 -0.048 0.000 1.041 10 K CA 0.713 56.952 56.287 -0.079 0.000 0.970 10 K CB -0.211 32.228 32.500 -0.102 0.000 0.773 10 K HN 0.441 nan 8.250 nan 0.000 0.479 11 c N 0.672 119.255 118.600 -0.028 0.000 2.543 11 c HA 0.057 4.627 4.570 0.001 0.000 0.281 11 c C 2.825 176.912 174.090 -0.005 0.000 1.276 11 c CA 1.185 57.517 56.329 0.006 0.000 1.700 11 c CB -0.619 41.927 42.510 0.061 0.000 2.093 11 c HN 0.518 nan 8.230 nan 0.000 0.488 12 A N -0.139 122.672 122.820 -0.016 0.000 2.015 12 A HA 0.210 4.531 4.320 0.001 0.000 0.219 12 A C 1.017 178.596 177.584 -0.008 0.000 1.163 12 A CA 1.192 53.220 52.037 -0.016 0.000 0.646 12 A CB -0.426 18.553 19.000 -0.035 0.000 0.806 12 A HN 0.685 nan 8.150 nan 0.000 0.448 13 I N 0.672 121.238 120.570 -0.008 0.000 2.698 13 I HA 0.226 4.397 4.170 0.001 0.000 0.276 13 I C -2.833 173.269 176.117 -0.025 0.000 1.166 13 I CA -2.146 59.157 61.300 0.005 0.000 1.101 13 I CB 1.598 39.633 38.000 0.058 0.000 1.305 13 I HN -0.078 nan 8.210 nan 0.000 0.526 14 P HA 0.037 nan 4.420 nan 0.000 0.261 14 P C 1.062 178.316 177.300 -0.077 0.000 1.183 14 P CA 0.921 63.993 63.100 -0.047 0.000 0.761 14 P CB 0.565 32.247 31.700 -0.030 0.000 0.785 15 G N 1.920 110.649 108.800 -0.118 0.000 2.143 15 G HA2 -0.215 3.746 3.960 0.001 0.000 0.249 15 G HA3 -0.215 3.746 3.960 0.001 0.000 0.249 15 G C 0.275 174.988 174.900 -0.312 0.000 0.981 15 G CA 0.244 45.233 45.100 -0.186 0.000 0.665 15 G HN 0.791 nan 8.290 nan 0.000 0.528 16 S N -0.262 115.278 115.700 -0.266 0.000 2.672 16 S HA 0.701 5.172 4.470 0.001 0.000 0.276 16 S C -0.157 174.167 174.600 -0.459 0.000 1.207 16 S CA -0.739 57.303 58.200 -0.263 0.000 1.002 16 S CB 1.328 64.520 63.200 -0.014 0.000 0.998 16 S HN 0.337 nan 8.310 nan 0.000 0.542 17 H N 1.314 120.341 119.070 -0.072 0.000 2.645 17 H HA 0.288 4.844 4.556 0.001 0.000 0.257 17 H C -2.077 173.219 175.328 -0.053 0.000 1.269 17 H CA -1.784 54.227 56.048 -0.061 0.000 1.409 17 H CB 0.891 30.607 29.762 -0.076 0.000 1.434 17 H HN 0.478 nan 8.280 nan 0.000 0.505 18 P HA -0.230 nan 4.420 nan 0.000 0.216 18 P C 1.750 179.141 177.300 0.153 0.000 1.167 18 P CA 0.855 64.072 63.100 0.196 0.000 0.914 18 P CB 0.553 32.288 31.700 0.058 0.000 0.793 19 L N -2.014 119.262 121.223 0.088 0.000 2.017 19 L HA -0.156 4.184 4.340 0.001 0.000 0.208 19 L C 2.805 179.705 176.870 0.049 0.000 1.073 19 L CA 1.928 56.813 54.840 0.076 0.000 0.745 19 L CB -0.960 41.137 42.059 0.063 0.000 0.894 19 L HN -0.109 nan 8.230 nan 0.000 0.432 20 M N -1.117 118.497 119.600 0.023 0.000 2.108 20 M HA -0.215 4.265 4.480 0.001 0.000 0.261 20 M C 1.597 177.859 176.300 -0.064 0.000 1.066 20 M CA 1.610 56.901 55.300 -0.014 0.000 1.107 20 M CB -0.574 32.007 32.600 -0.032 0.000 1.356 20 M HN 0.232 nan 8.290 nan 0.000 0.406 21 D N -0.446 119.831 120.400 -0.205 0.000 2.216 21 D HA 0.007 4.647 4.640 0.001 0.000 0.208 21 D C 1.557 177.578 176.300 -0.465 0.000 0.960 21 D CA 1.236 54.956 54.000 -0.465 0.000 0.861 21 D CB -0.004 40.166 40.800 -1.049 0.000 0.985 21 D HN 0.332 nan 8.370 nan 0.000 0.493 22 F N 0.338 120.306 119.950 0.029 0.000 2.731 22 F HA 0.171 4.699 4.527 0.001 0.000 0.298 22 F C 1.002 176.819 175.800 0.029 0.000 1.106 22 F CA -0.501 57.466 58.000 -0.056 0.000 1.329 22 F CB -0.132 38.731 39.000 -0.228 0.000 1.100 22 F HN -0.228 nan 8.300 nan 0.000 0.592 23 N N 1.364 120.174 118.700 0.184 0.000 2.499 23 N HA 0.018 4.759 4.740 0.001 0.000 0.281 23 N C -0.523 175.075 175.510 0.147 0.000 1.098 23 N CA 0.094 53.239 53.050 0.159 0.000 0.979 23 N CB 0.252 38.808 38.487 0.115 0.000 1.121 23 N HN 0.042 nan 8.380 nan 0.000 0.466 24 N N 1.817 120.602 118.700 0.141 0.000 2.753 24 N HA -0.259 4.481 4.740 0.001 0.000 0.252 24 N C -1.879 173.719 175.510 0.146 0.000 1.071 24 N CA 0.711 53.827 53.050 0.110 0.000 0.690 24 N CB -1.641 36.885 38.487 0.066 0.000 0.906 24 N HN 0.547 nan 8.380 nan 0.000 0.552 25 Y N 0.117 120.441 120.300 0.039 0.000 2.391 25 Y HA 0.562 5.113 4.550 0.001 0.000 0.341 25 Y C 1.112 177.029 175.900 0.028 0.000 0.965 25 Y CA 0.670 58.778 58.100 0.014 0.000 1.067 25 Y CB 1.039 39.495 38.460 -0.006 0.000 1.199 25 Y HN 0.456 nan 8.280 nan 0.000 0.450 26 G N 2.820 111.490 108.800 -0.216 0.000 2.578 26 G HA2 -0.338 3.622 3.960 0.001 0.000 0.284 26 G HA3 -0.338 3.622 3.960 0.001 0.000 0.284 26 G C 0.750 175.656 174.900 0.010 0.000 1.283 26 G CA 0.184 45.222 45.100 -0.104 0.000 0.944 26 G HN 0.966 nan 8.290 nan 0.000 0.558 27 c N -1.573 117.063 118.600 0.059 0.000 2.590 27 c HA 0.363 4.933 4.570 0.001 0.000 0.272 27 c C 2.099 176.041 174.090 -0.246 0.000 1.338 27 c CA 1.361 57.650 56.329 -0.066 0.000 1.746 27 c CB -1.090 41.360 42.510 -0.100 0.000 2.020 27 c HN 0.505 nan 8.230 nan 0.000 0.531 28 Y N -1.046 119.318 120.300 0.106 0.000 2.483 28 Y HA 0.224 4.774 4.550 0.001 0.000 0.258 28 Y C 1.478 177.474 175.900 0.160 0.000 1.083 28 Y CA -0.197 57.979 58.100 0.127 0.000 1.283 28 Y CB -0.159 38.383 38.460 0.136 0.000 1.178 28 Y HN 0.103 nan 8.280 nan 0.000 0.515 29 c N 2.434 121.215 118.600 0.301 0.000 2.345 29 c HA 0.695 5.265 4.570 0.001 0.000 0.349 29 c C 1.060 175.271 174.090 0.202 0.000 1.130 29 c CA 0.112 56.603 56.329 0.269 0.000 1.574 29 c CB -1.652 41.013 42.510 0.260 0.000 2.108 29 c HN 0.685 nan 8.230 nan 0.000 0.516 30 G N 1.754 110.658 108.800 0.173 0.000 2.356 30 G HA2 0.129 4.090 3.960 0.001 0.000 0.288 30 G HA3 0.129 4.090 3.960 0.001 0.000 0.288 30 G C 0.108 175.048 174.900 0.066 0.000 1.302 30 G CA -0.771 44.395 45.100 0.109 0.000 0.887 30 G HN 0.386 nan 8.290 nan 0.000 0.521 31 L N 0.341 121.577 121.223 0.022 0.000 2.034 31 L HA -0.032 4.309 4.340 0.001 0.000 0.217 31 L C 2.164 179.024 176.870 -0.017 0.000 1.077 31 L CA 2.575 57.404 54.840 -0.018 0.000 0.769 31 L CB -0.548 41.496 42.059 -0.024 0.000 0.890 31 L HN 0.807 nan 8.230 nan 0.000 0.435 32 G N -2.313 106.474 108.800 -0.023 0.000 3.019 32 G HA2 0.549 4.510 3.960 0.001 0.000 0.152 32 G HA3 0.549 4.510 3.960 0.001 0.000 0.152 32 G C -0.595 174.258 174.900 -0.079 0.000 1.320 32 G CA 0.218 45.292 45.100 -0.043 0.000 1.013 32 G HN 0.347 nan 8.290 nan 0.000 0.593 33 G N -1.103 107.563 108.800 -0.222 0.000 1.959 33 G HA2 0.583 4.544 3.960 0.001 0.000 0.289 33 G HA3 0.583 4.544 3.960 0.001 0.000 0.289 33 G C -0.735 173.832 174.900 -0.555 0.000 1.705 33 G CA 0.620 45.329 45.100 -0.652 0.000 0.913 33 G HN 1.654 nan 8.290 nan 0.000 0.686 34 S N 0.786 116.043 115.700 -0.738 0.000 2.588 34 S HA 1.024 5.494 4.470 0.001 0.000 0.269 34 S C 0.486 175.013 174.600 -0.123 0.000 1.157 34 S CA 0.292 58.361 58.200 -0.218 0.000 0.824 34 S CB 1.614 64.744 63.200 -0.117 0.000 1.126 34 S HN 2.854 nan 8.310 nan 0.000 0.464 35 G N 0.693 109.542 108.800 0.083 0.000 2.681 35 G HA2 0.035 3.996 3.960 0.001 0.000 0.220 35 G HA3 0.035 3.996 3.960 0.001 0.000 0.220 35 G C -0.407 174.653 174.900 0.267 0.000 1.353 35 G CA -0.308 44.867 45.100 0.125 0.000 0.872 35 G HN 1.461 nan 8.290 nan 0.000 0.557 36 T N 3.814 118.485 114.554 0.194 0.000 2.799 36 T HA 0.616 4.966 4.350 0.001 0.000 0.286 36 T C -2.101 172.730 174.700 0.219 0.000 0.973 36 T CA -0.435 61.767 62.100 0.170 0.000 1.035 36 T CB 1.656 70.574 68.868 0.083 0.000 0.932 36 T HN 0.578 nan 8.240 nan 0.000 0.469 37 P HA 0.061 nan 4.420 nan 0.000 0.268 37 P C 1.148 178.492 177.300 0.075 0.000 1.205 37 P CA -0.314 62.904 63.100 0.196 0.000 0.771 37 P CB 0.482 32.205 31.700 0.038 0.000 0.858 38 V N -1.021 118.899 119.914 0.009 0.000 3.129 38 V HA 0.049 4.170 4.120 0.001 0.000 0.259 38 V C 0.341 176.394 176.094 -0.068 0.000 1.116 38 V CA 1.350 63.560 62.300 -0.149 0.000 1.127 38 V CB -1.055 30.458 31.823 -0.517 0.000 0.742 38 V HN 0.617 nan 8.190 nan 0.000 0.474 39 D N -1.366 119.069 120.400 0.058 0.000 2.838 39 D HA 0.155 4.796 4.640 0.001 0.000 0.334 39 D C 0.958 177.329 176.300 0.118 0.000 1.315 39 D CA 0.169 54.243 54.000 0.123 0.000 0.917 39 D CB 0.299 41.242 40.800 0.238 0.000 1.435 39 D HN 0.047 nan 8.370 nan 0.000 0.517 40 E N 0.383 120.650 120.200 0.113 0.000 2.072 40 E HA -0.116 4.235 4.350 0.001 0.000 0.191 40 E C 2.003 178.665 176.600 0.103 0.000 0.985 40 E CA 0.823 57.278 56.400 0.091 0.000 0.801 40 E CB -0.741 29.006 29.700 0.079 0.000 0.750 40 E HN 0.519 nan 8.360 nan 0.000 0.452 41 L N 0.998 122.281 121.223 0.100 0.000 2.042 41 L HA -0.196 4.144 4.340 0.001 0.000 0.210 41 L C 2.189 179.096 176.870 0.062 0.000 1.076 41 L CA 2.301 57.149 54.840 0.014 0.000 0.749 41 L CB -0.320 41.638 42.059 -0.167 0.000 0.893 41 L HN 0.102 nan 8.230 nan 0.000 0.432 42 D N -0.217 120.293 120.400 0.183 0.000 2.144 42 D HA -0.232 4.409 4.640 0.001 0.000 0.200 42 D C 2.267 178.662 176.300 0.158 0.000 0.978 42 D CA 1.000 55.146 54.000 0.244 0.000 0.833 42 D CB 0.062 41.037 40.800 0.292 0.000 0.961 42 D HN 0.120 nan 8.370 nan 0.000 0.470 43 R N -0.755 119.800 120.500 0.091 0.000 2.189 43 R HA -0.039 4.301 4.340 0.001 0.000 0.223 43 R C 2.184 178.520 176.300 0.061 0.000 1.092 43 R CA 1.015 57.124 56.100 0.016 0.000 0.989 43 R CB -0.262 30.043 30.300 0.008 0.000 0.876 43 R HN 0.246 nan 8.270 nan 0.000 0.457 44 c N -1.018 117.670 118.600 0.147 0.000 2.446 44 c HA -0.094 4.477 4.570 0.001 0.000 0.277 44 c C 2.737 176.998 174.090 0.286 0.000 1.275 44 c CA 0.264 56.727 56.329 0.223 0.000 1.727 44 c CB -0.878 41.889 42.510 0.428 0.000 2.010 44 c HN 0.653 nan 8.230 nan 0.000 0.486 45 c N 0.401 119.197 118.600 0.328 0.000 2.440 45 c HA -0.111 4.460 4.570 0.001 0.000 0.278 45 c C 2.733 177.003 174.090 0.301 0.000 1.295 45 c CA 1.178 57.732 56.329 0.374 0.000 1.738 45 c CB -1.375 41.358 42.510 0.372 0.000 1.987 45 c HN 0.675 nan 8.230 nan 0.000 0.492 46 E N 0.693 120.960 120.200 0.111 0.000 2.051 46 E HA -0.203 4.148 4.350 0.001 0.000 0.192 46 E C 1.911 178.503 176.600 -0.014 0.000 0.991 46 E CA 1.744 58.049 56.400 -0.158 0.000 0.799 46 E CB -0.174 29.053 29.700 -0.788 0.000 0.748 46 E HN 0.555 nan 8.360 nan 0.000 0.449 47 T N 0.388 114.955 114.554 0.021 0.000 2.788 47 T HA -0.184 4.167 4.350 0.001 0.000 0.268 47 T C 1.657 176.416 174.700 0.099 0.000 1.044 47 T CA 1.352 63.475 62.100 0.039 0.000 1.139 47 T CB -0.449 68.437 68.868 0.030 0.000 0.867 47 T HN 0.361 nan 8.240 nan 0.000 0.454 48 H N 1.110 120.216 119.070 0.059 0.000 2.389 48 H HA -0.088 4.468 4.556 0.001 0.000 0.299 48 H C 1.554 176.993 175.328 0.186 0.000 1.081 48 H CA 1.397 57.491 56.048 0.078 0.000 1.345 48 H CB 0.030 29.821 29.762 0.049 0.000 1.393 48 H HN 0.255 nan 8.280 nan 0.000 0.520 49 D N 0.248 120.796 120.400 0.247 0.000 2.117 49 D HA -0.132 4.509 4.640 0.001 0.000 0.197 49 D C 1.880 178.283 176.300 0.172 0.000 0.987 49 D CA 1.000 55.136 54.000 0.227 0.000 0.829 49 D CB -0.501 40.478 40.800 0.299 0.000 0.961 49 D HN 0.543 nan 8.370 nan 0.000 0.460 50 N N -0.293 118.482 118.700 0.124 0.000 2.188 50 N HA -0.117 4.624 4.740 0.001 0.000 0.184 50 N C 1.889 177.445 175.510 0.077 0.000 1.018 50 N CA 0.562 53.666 53.050 0.090 0.000 0.858 50 N CB -0.071 38.447 38.487 0.052 0.000 0.989 50 N HN 0.131 nan 8.380 nan 0.000 0.426 51 c N 0.403 119.031 118.600 0.047 0.000 2.413 51 c HA -0.171 4.399 4.570 0.001 0.000 0.276 51 c C 2.270 176.359 174.090 -0.002 0.000 1.236 51 c CA 0.862 57.191 56.329 0.000 0.000 1.735 51 c CB -1.255 41.171 42.510 -0.139 0.000 2.031 51 c HN 0.464 nan 8.230 nan 0.000 0.474 52 Y N 0.557 120.762 120.300 -0.158 0.000 2.373 52 Y HA -0.047 4.504 4.550 0.001 0.000 0.293 52 Y C 2.718 178.573 175.900 -0.075 0.000 1.129 52 Y CA 1.795 59.786 58.100 -0.181 0.000 1.226 52 Y CB -0.490 37.771 38.460 -0.332 0.000 1.000 52 Y HN 0.339 nan 8.280 nan 0.000 0.549 53 R N 0.543 121.122 120.500 0.133 0.000 2.073 53 R HA -0.143 4.198 4.340 0.001 0.000 0.229 53 R C 1.206 177.515 176.300 0.015 0.000 1.120 53 R CA 1.841 57.993 56.100 0.086 0.000 0.967 53 R CB -0.248 30.108 30.300 0.093 0.000 0.862 53 R HN 0.285 nan 8.270 nan 0.000 0.436 54 D N 0.830 121.237 120.400 0.013 0.000 2.144 54 D HA -0.116 4.525 4.640 0.001 0.000 0.200 54 D C 1.807 177.965 176.300 -0.237 0.000 0.978 54 D CA 1.344 55.308 54.000 -0.060 0.000 0.833 54 D CB -0.298 40.509 40.800 0.012 0.000 0.961 54 D HN 0.351 nan 8.370 nan 0.000 0.470 55 A N 1.422 124.098 122.820 -0.240 0.000 1.917 55 A HA -0.269 4.052 4.320 0.001 0.000 0.219 55 A C 2.097 179.495 177.584 -0.309 0.000 1.182 55 A CA 1.768 53.540 52.037 -0.442 0.000 0.633 55 A CB -0.516 18.343 19.000 -0.235 0.000 0.819 55 A HN 0.166 nan 8.150 nan 0.000 0.448 56 K N -0.068 120.239 120.400 -0.157 0.000 2.097 56 K HA -0.110 4.211 4.320 0.001 0.000 0.206 56 K C 0.980 177.513 176.600 -0.112 0.000 1.049 56 K CA 1.352 57.584 56.287 -0.092 0.000 0.933 56 K CB -0.190 32.301 32.500 -0.015 0.000 0.717 56 K HN 0.521 nan 8.250 nan 0.000 0.442 57 N N 0.774 119.393 118.700 -0.135 0.000 2.521 57 N HA -0.061 4.679 4.740 0.001 0.000 0.188 57 N C -0.036 175.376 175.510 -0.164 0.000 1.146 57 N CA 0.386 53.363 53.050 -0.122 0.000 0.893 57 N CB 0.176 38.611 38.487 -0.087 0.000 0.975 57 N HN 0.106 nan 8.380 nan 0.000 0.451 58 L N 3.160 124.240 121.223 -0.238 0.000 2.315 58 L HA 0.034 4.375 4.340 0.001 0.000 0.283 58 L C 1.298 178.072 176.870 -0.159 0.000 1.089 58 L CA 0.199 54.885 54.840 -0.257 0.000 0.833 58 L CB 0.780 42.592 42.059 -0.412 0.000 1.170 58 L HN 0.175 nan 8.230 nan 0.000 0.442 59 D N 2.096 122.427 120.400 -0.115 0.000 2.248 59 D HA -0.288 4.352 4.640 0.001 0.000 0.189 59 D C 1.325 177.586 176.300 -0.066 0.000 1.011 59 D CA 1.752 55.706 54.000 -0.076 0.000 0.868 59 D CB 0.095 40.857 40.800 -0.063 0.000 0.931 59 D HN 0.479 nan 8.370 nan 0.000 0.449 60 S N -0.693 114.965 115.700 -0.070 0.000 2.474 60 S HA -0.047 4.424 4.470 0.001 0.000 0.235 60 S C 1.988 176.559 174.600 -0.047 0.000 0.997 60 S CA 0.404 58.574 58.200 -0.050 0.000 0.949 60 S CB -0.085 63.090 63.200 -0.041 0.000 0.766 60 S HN 0.454 nan 8.310 nan 0.000 0.517 61 c N 0.221 118.776 118.600 -0.074 0.000 2.480 61 c HA 0.232 4.803 4.570 0.001 0.000 0.304 61 c C 2.528 176.587 174.090 -0.052 0.000 1.399 61 c CA -0.209 56.078 56.329 -0.070 0.000 1.900 61 c CB -0.543 41.891 42.510 -0.126 0.000 2.194 61 c HN 0.433 nan 8.230 nan 0.000 0.550 62 K N 0.883 121.242 120.400 -0.068 0.000 2.008 62 K HA -0.252 4.069 4.320 0.001 0.000 0.231 62 K C 1.651 178.235 176.600 -0.027 0.000 1.031 62 K CA 2.347 58.604 56.287 -0.051 0.000 0.995 62 K CB -1.007 31.460 32.500 -0.056 0.000 0.747 62 K HN 0.385 nan 8.250 nan 0.000 0.447 63 V N 0.284 120.184 119.914 -0.024 0.000 2.581 63 V HA -0.114 4.007 4.120 0.001 0.000 0.240 63 V C 2.058 178.148 176.094 -0.007 0.000 1.054 63 V CA 0.595 62.888 62.300 -0.013 0.000 1.076 63 V CB -0.200 31.616 31.823 -0.012 0.000 0.748 63 V HN 0.154 nan 8.190 nan 0.000 0.474 64 L N 0.182 121.399 121.223 -0.010 0.000 2.549 64 L HA 0.066 4.407 4.340 0.001 0.000 0.229 64 L C 0.607 177.479 176.870 0.004 0.000 1.158 64 L CA 1.213 56.051 54.840 -0.003 0.000 0.842 64 L CB -0.901 41.155 42.059 -0.005 0.000 0.952 64 L HN 0.151 nan 8.230 nan 0.000 0.452 65 V N -0.299 119.617 119.914 0.003 0.000 2.409 65 V HA 0.173 4.293 4.120 0.001 0.000 0.290 65 V C 0.897 177.006 176.094 0.026 0.000 1.017 65 V CA -0.784 61.525 62.300 0.015 0.000 0.841 65 V CB 2.047 33.877 31.823 0.012 0.000 1.003 65 V HN 0.046 nan 8.190 nan 0.000 0.426 66 D N 4.268 124.690 120.400 0.037 0.000 2.327 66 D HA -0.155 4.485 4.640 0.001 0.000 0.205 66 D C 0.721 177.060 176.300 0.066 0.000 1.036 66 D CA 1.975 56.003 54.000 0.047 0.000 0.897 66 D CB 0.195 41.026 40.800 0.051 0.000 1.117 66 D HN 0.643 nan 8.370 nan 0.000 0.471 67 N N -1.310 117.443 118.700 0.089 0.000 2.430 67 N HA 0.266 5.007 4.740 0.001 0.000 0.290 67 N C -2.446 173.152 175.510 0.147 0.000 1.063 67 N CA -1.581 51.548 53.050 0.133 0.000 0.883 67 N CB 2.301 40.883 38.487 0.159 0.000 1.465 67 N HN -0.200 nan 8.380 nan 0.000 0.493 68 P HA -0.097 nan 4.420 nan 0.000 0.221 68 P C 0.363 177.769 177.300 0.176 0.000 1.145 68 P CA 1.274 64.443 63.100 0.115 0.000 0.795 68 P CB -0.022 31.709 31.700 0.053 0.000 0.775 69 Y N -0.201 120.244 120.300 0.242 0.000 2.546 69 Y HA -0.024 4.527 4.550 0.001 0.000 0.287 69 Y C 2.352 178.340 175.900 0.148 0.000 1.158 69 Y CA 1.378 59.578 58.100 0.167 0.000 1.307 69 Y CB -0.861 37.620 38.460 0.035 0.000 1.036 69 Y HN 0.104 nan 8.280 nan 0.000 0.532 70 T N -3.832 110.870 114.554 0.247 0.000 3.034 70 T HA 0.046 4.397 4.350 0.001 0.000 0.248 70 T C 0.656 175.425 174.700 0.114 0.000 1.040 70 T CA -0.086 62.112 62.100 0.164 0.000 1.107 70 T CB -0.160 68.785 68.868 0.130 0.000 0.932 70 T HN -0.076 nan 8.240 nan 0.000 0.474 71 E N 3.804 124.072 120.200 0.115 0.000 2.493 71 E HA 0.222 4.573 4.350 0.001 0.000 0.255 71 E C 0.102 176.732 176.600 0.050 0.000 0.999 71 E CA -0.184 56.269 56.400 0.088 0.000 0.934 71 E CB 0.373 30.135 29.700 0.103 0.000 0.940 71 E HN 0.568 nan 8.360 nan 0.000 0.473 72 S N 4.011 119.713 115.700 0.003 0.000 2.584 72 S HA 0.556 5.026 4.470 0.001 0.000 0.273 72 S C -0.390 174.169 174.600 -0.069 0.000 1.311 72 S CA -0.555 57.578 58.200 -0.112 0.000 1.034 72 S CB 0.431 63.593 63.200 -0.064 0.000 0.939 72 S HN 0.461 nan 8.310 nan 0.000 0.513 73 Y N -0.472 119.911 120.300 0.138 0.000 2.857 73 Y HA 0.833 5.384 4.550 0.001 0.000 0.318 73 Y C -0.445 175.558 175.900 0.172 0.000 1.313 73 Y CA -1.712 56.461 58.100 0.121 0.000 1.117 73 Y CB 0.400 38.913 38.460 0.089 0.000 1.344 73 Y HN 0.577 nan 8.280 nan 0.000 0.525 74 S N 0.638 116.619 115.700 0.467 0.000 2.473 74 S HA 0.641 5.111 4.470 0.001 0.000 0.307 74 S C -1.637 173.228 174.600 0.442 0.000 1.094 74 S CA -0.673 57.737 58.200 0.349 0.000 1.070 74 S CB 0.601 63.907 63.200 0.177 0.000 1.019 74 S HN 0.722 nan 8.310 nan 0.000 0.480 75 Y N -0.017 120.421 120.300 0.230 0.000 2.655 75 Y HA 0.838 5.389 4.550 0.001 0.000 0.336 75 Y C -0.861 175.107 175.900 0.114 0.000 1.154 75 Y CA -1.251 56.946 58.100 0.163 0.000 1.055 75 Y CB 0.796 39.384 38.460 0.214 0.000 1.295 75 Y HN 0.605 nan 8.280 nan 0.000 0.465 76 S N 0.464 116.042 115.700 -0.204 0.000 2.556 76 S HA 0.579 5.050 4.470 0.001 0.000 0.271 76 S C -1.786 172.743 174.600 -0.118 0.000 1.135 76 S CA -0.723 57.265 58.200 -0.352 0.000 0.858 76 S CB 1.250 64.356 63.200 -0.158 0.000 1.114 76 S HN 1.388 nan 8.310 nan 0.000 0.468 77 c N 2.601 121.128 118.600 -0.121 0.000 2.271 77 c HA 0.786 5.356 4.570 0.001 0.000 0.323 77 c C -0.096 173.989 174.090 -0.007 0.000 1.245 77 c CA -0.107 56.233 56.329 0.018 0.000 1.548 77 c CB -0.338 42.205 42.510 0.055 0.000 2.214 77 c HN 0.846 nan 8.230 nan 0.000 0.477 78 S N 6.079 121.782 115.700 0.006 0.000 2.461 78 S HA 0.411 4.881 4.470 0.001 0.000 0.322 78 S C 0.348 174.950 174.600 0.004 0.000 1.063 78 S CA -0.308 57.891 58.200 -0.001 0.000 1.120 78 S CB 0.510 63.709 63.200 -0.002 0.000 0.968 78 S HN 1.066 nan 8.310 nan 0.000 0.467 79 N N 1.449 120.150 118.700 0.002 0.000 3.084 79 N HA -0.275 4.465 4.740 0.001 0.000 0.197 79 N C 0.877 176.390 175.510 0.005 0.000 0.452 79 N CA 2.287 55.338 53.050 0.002 0.000 1.891 79 N CB -0.999 37.488 38.487 0.000 0.000 1.456 79 N HN 0.661 nan 8.380 nan 0.000 0.380 80 T N -2.751 111.806 114.554 0.006 0.000 3.144 80 T HA 0.306 4.657 4.350 0.001 0.000 0.290 80 T C -0.275 174.431 174.700 0.011 0.000 0.966 80 T CA -0.221 61.883 62.100 0.007 0.000 0.907 80 T CB 0.546 69.414 68.868 0.001 0.000 1.152 80 T HN 0.429 nan 8.240 nan 0.000 0.532 81 E N 1.154 121.362 120.200 0.014 0.000 2.204 81 E HA 0.575 4.926 4.350 0.001 0.000 0.276 81 E C -1.047 175.576 176.600 0.039 0.000 0.974 81 E CA -0.827 55.583 56.400 0.017 0.000 0.815 81 E CB 1.219 30.924 29.700 0.008 0.000 1.119 81 E HN 0.435 nan 8.360 nan 0.000 0.393 82 I N 2.544 123.142 120.570 0.047 0.000 2.377 82 I HA 0.263 4.433 4.170 0.001 0.000 0.293 82 I C -0.301 175.859 176.117 0.072 0.000 0.987 82 I CA -0.333 61.026 61.300 0.098 0.000 1.185 82 I CB 2.043 40.096 38.000 0.088 0.000 1.341 82 I HN 0.325 nan 8.210 nan 0.000 0.455 83 T N 4.464 119.084 114.554 0.111 0.000 2.881 83 T HA 0.297 4.648 4.350 0.001 0.000 0.290 83 T C -0.732 174.028 174.700 0.100 0.000 1.000 83 T CA -0.361 61.777 62.100 0.064 0.000 0.978 83 T CB 1.079 69.967 68.868 0.034 0.000 0.997 83 T HN 0.487 nan 8.240 nan 0.000 0.443 84 c N 4.185 122.807 118.600 0.036 0.000 2.394 84 c HA 0.368 4.938 4.570 0.001 0.000 0.362 84 c C 1.154 175.262 174.090 0.030 0.000 1.268 84 c CA -1.081 55.262 56.329 0.024 0.000 1.828 84 c CB -0.786 41.664 42.510 -0.100 0.000 2.442 84 c HN 0.808 nan 8.230 nan 0.000 0.549 85 N N 1.801 120.543 118.700 0.069 0.000 2.492 85 N HA -0.042 4.698 4.740 0.001 0.000 0.262 85 N C 1.223 176.752 175.510 0.033 0.000 1.202 85 N CA 0.362 53.443 53.050 0.051 0.000 0.926 85 N CB 1.018 39.548 38.487 0.071 0.000 1.078 85 N HN 0.810 nan 8.380 nan 0.000 0.454 86 S N 2.621 118.334 115.700 0.020 0.000 2.555 86 S HA -0.007 4.464 4.470 0.001 0.000 0.230 86 S C 1.292 175.904 174.600 0.019 0.000 0.978 86 S CA 0.420 58.627 58.200 0.012 0.000 0.934 86 S CB 0.128 63.332 63.200 0.006 0.000 0.766 86 S HN 0.429 nan 8.310 nan 0.000 0.533 87 K N 2.242 122.660 120.400 0.031 0.000 2.288 87 K HA 0.175 4.496 4.320 0.001 0.000 0.201 87 K C 0.104 176.729 176.600 0.041 0.000 1.048 87 K CA 0.004 56.311 56.287 0.034 0.000 0.956 87 K CB -0.962 31.563 32.500 0.041 0.000 0.746 87 K HN 0.638 nan 8.250 nan 0.000 0.461 88 N N 2.253 120.983 118.700 0.050 0.000 2.412 88 N HA -0.082 4.658 4.740 0.001 0.000 0.254 88 N C 0.035 175.568 175.510 0.039 0.000 1.232 88 N CA -0.170 52.915 53.050 0.058 0.000 0.880 88 N CB 0.205 38.728 38.487 0.060 0.000 1.076 88 N HN 0.241 nan 8.380 nan 0.000 0.458 89 N N 1.089 119.814 118.700 0.043 0.000 2.347 89 N HA 0.202 4.942 4.740 0.001 0.000 0.253 89 N C 0.809 176.336 175.510 0.029 0.000 1.274 89 N CA -0.314 52.754 53.050 0.030 0.000 0.941 89 N CB 0.299 38.801 38.487 0.026 0.000 1.200 89 N HN 0.490 nan 8.380 nan 0.000 0.514 90 A N -0.449 122.383 122.820 0.020 0.000 1.917 90 A HA -0.226 4.095 4.320 0.001 0.000 0.219 90 A C 2.433 180.042 177.584 0.043 0.000 1.182 90 A CA 1.789 53.843 52.037 0.027 0.000 0.633 90 A CB -1.424 17.580 19.000 0.006 0.000 0.819 90 A HN 0.816 nan 8.150 nan 0.000 0.448 91 c N -0.512 118.096 118.600 0.014 0.000 2.496 91 c HA -0.100 4.471 4.570 0.001 0.000 0.281 91 c C 2.618 176.736 174.090 0.046 0.000 1.250 91 c CA 1.546 57.878 56.329 0.006 0.000 1.717 91 c CB -1.340 41.164 42.510 -0.009 0.000 2.082 91 c HN 0.722 nan 8.230 nan 0.000 0.472 92 E N 0.409 120.647 120.200 0.062 0.000 2.118 92 E HA -0.196 4.155 4.350 0.001 0.000 0.195 92 E C 2.290 178.894 176.600 0.006 0.000 0.992 92 E CA 1.439 57.898 56.400 0.099 0.000 0.804 92 E CB -0.279 29.503 29.700 0.137 0.000 0.741 92 E HN 0.750 nan 8.360 nan 0.000 0.458 93 A N 0.627 123.447 122.820 -0.000 0.000 1.930 93 A HA -0.161 4.160 4.320 0.001 0.000 0.217 93 A C 1.922 179.428 177.584 -0.130 0.000 1.175 93 A CA 0.858 52.853 52.037 -0.070 0.000 0.627 93 A CB -0.603 18.381 19.000 -0.026 0.000 0.815 93 A HN 0.275 nan 8.150 nan 0.000 0.443 94 F N 0.651 120.490 119.950 -0.186 0.000 2.134 94 F HA -0.157 4.371 4.527 0.001 0.000 0.299 94 F C 1.981 177.572 175.800 -0.347 0.000 1.097 94 F CA 1.331 59.191 58.000 -0.233 0.000 1.264 94 F CB 0.007 38.888 39.000 -0.198 0.000 1.001 94 F HN 0.129 nan 8.300 nan 0.000 0.479 95 I N -0.518 119.949 120.570 -0.172 0.000 2.142 95 I HA -0.314 3.856 4.170 0.001 0.000 0.240 95 I C 2.909 178.726 176.117 -0.500 0.000 1.078 95 I CA 1.118 62.202 61.300 -0.360 0.000 1.343 95 I CB -2.070 35.867 38.000 -0.106 0.000 1.046 95 I HN 0.318 nan 8.210 nan 0.000 0.405 96 c N 1.383 119.551 118.600 -0.719 0.000 2.413 96 c HA -0.205 4.365 4.570 0.001 0.000 0.277 96 c C 2.735 176.478 174.090 -0.579 0.000 1.265 96 c CA 1.438 57.127 56.329 -1.066 0.000 1.752 96 c CB -1.399 40.508 42.510 -1.005 0.000 1.998 96 c HN 0.515 nan 8.230 nan 0.000 0.489 97 N N -0.253 118.159 118.700 -0.480 0.000 2.142 97 N HA -0.082 4.659 4.740 0.001 0.000 0.186 97 N C 1.737 177.005 175.510 -0.404 0.000 1.023 97 N CA 1.810 54.610 53.050 -0.418 0.000 0.852 97 N CB -0.554 37.647 38.487 -0.476 0.000 0.998 97 N HN 0.579 nan 8.380 nan 0.000 0.424 98 c N 0.622 118.932 118.600 -0.483 0.000 2.413 98 c HA -0.097 4.474 4.570 0.001 0.000 0.276 98 c C 2.118 176.087 174.090 -0.203 0.000 1.236 98 c CA 0.591 56.683 56.329 -0.396 0.000 1.735 98 c CB -0.884 41.252 42.510 -0.624 0.000 2.031 98 c HN 0.484 nan 8.230 nan 0.000 0.474 99 D N -0.015 120.231 120.400 -0.257 0.000 2.117 99 D HA -0.118 4.523 4.640 0.001 0.000 0.197 99 D C 2.304 178.495 176.300 -0.181 0.000 0.987 99 D CA 0.971 54.808 54.000 -0.271 0.000 0.829 99 D CB -0.552 40.170 40.800 -0.130 0.000 0.961 99 D HN 0.491 nan 8.370 nan 0.000 0.460 100 R N 0.726 121.103 120.500 -0.205 0.000 2.081 100 R HA -0.058 4.282 4.340 0.001 0.000 0.235 100 R C 1.684 177.889 176.300 -0.158 0.000 1.131 100 R CA 1.381 57.386 56.100 -0.158 0.000 0.960 100 R CB -0.129 30.071 30.300 -0.166 0.000 0.856 100 R HN 0.225 nan 8.270 nan 0.000 0.436 101 N N -0.126 118.467 118.700 -0.177 0.000 2.244 101 N HA -0.124 4.616 4.740 0.001 0.000 0.183 101 N C 1.726 177.124 175.510 -0.186 0.000 1.016 101 N CA 0.811 53.766 53.050 -0.158 0.000 0.866 101 N CB -0.066 38.329 38.487 -0.153 0.000 0.980 101 N HN 0.268 nan 8.380 nan 0.000 0.430 102 A N 1.340 124.020 122.820 -0.233 0.000 1.898 102 A HA 0.053 4.374 4.320 0.001 0.000 0.216 102 A C 2.355 179.478 177.584 -0.769 0.000 1.181 102 A CA 1.489 53.251 52.037 -0.457 0.000 0.620 102 A CB -0.746 17.912 19.000 -0.569 0.000 0.819 102 A HN 0.318 nan 8.150 nan 0.000 0.442 103 A N -0.242 122.299 122.820 -0.465 0.000 1.933 103 A HA -0.062 4.259 4.320 0.001 0.000 0.218 103 A C 2.084 179.508 177.584 -0.268 0.000 1.175 103 A CA 1.524 53.298 52.037 -0.439 0.000 0.628 103 A CB -0.565 18.318 19.000 -0.194 0.000 0.814 103 A HN 0.483 nan 8.150 nan 0.000 0.444 104 I N -1.225 119.233 120.570 -0.186 0.000 2.252 104 I HA -0.260 3.910 4.170 0.001 0.000 0.245 104 I C 2.634 178.708 176.117 -0.072 0.000 1.102 104 I CA 1.007 62.247 61.300 -0.100 0.000 1.385 104 I CB -0.351 37.602 38.000 -0.077 0.000 1.064 104 I HN 0.528 nan 8.210 nan 0.000 0.414 105 c N 0.820 119.356 118.600 -0.106 0.000 2.393 105 c HA -0.245 4.326 4.570 0.001 0.000 0.276 105 c C 2.841 177.019 174.090 0.146 0.000 1.215 105 c CA 0.925 57.252 56.329 -0.003 0.000 1.743 105 c CB -1.053 41.453 42.510 -0.007 0.000 2.044 105 c HN 0.450 nan 8.230 nan 0.000 0.464 106 F N 2.099 121.972 119.950 -0.129 0.000 2.171 106 F HA -0.073 4.455 4.527 0.001 0.000 0.300 106 F C 2.861 178.605 175.800 -0.093 0.000 1.090 106 F CA 1.665 59.547 58.000 -0.196 0.000 1.293 106 F CB -1.611 37.078 39.000 -0.518 0.000 1.013 106 F HN 0.430 nan 8.300 nan 0.000 0.486 107 S N -0.504 115.272 115.700 0.126 0.000 2.474 107 S HA -0.128 4.342 4.470 0.001 0.000 0.235 107 S C 1.602 176.247 174.600 0.074 0.000 0.997 107 S CA 0.851 59.099 58.200 0.080 0.000 0.949 107 S CB -0.367 62.851 63.200 0.029 0.000 0.766 107 S HN 0.439 nan 8.310 nan 0.000 0.517 108 K N 0.612 121.059 120.400 0.078 0.000 2.367 108 K HA 0.441 4.761 4.320 0.001 0.000 0.195 108 K C 0.745 177.392 176.600 0.079 0.000 1.060 108 K CA 0.354 56.679 56.287 0.064 0.000 1.022 108 K CB 0.439 32.965 32.500 0.044 0.000 0.894 108 K HN 0.408 nan 8.250 nan 0.000 0.540 109 A N 2.936 125.819 122.820 0.105 0.000 2.332 109 A HA 0.341 4.661 4.320 0.001 0.000 0.258 109 A C -2.386 175.267 177.584 0.115 0.000 1.087 109 A CA -1.079 51.020 52.037 0.103 0.000 0.802 109 A CB -0.148 18.915 19.000 0.105 0.000 1.042 109 A HN -0.075 nan 8.150 nan 0.000 0.489 110 P HA 0.275 nan 4.420 nan 0.000 0.284 110 P C -1.379 176.025 177.300 0.174 0.000 1.253 110 P CA 0.084 63.261 63.100 0.127 0.000 0.800 110 P CB 0.414 32.171 31.700 0.096 0.000 0.961 111 Y N 2.773 123.104 120.300 0.051 0.000 2.385 111 Y HA 0.291 4.842 4.550 0.001 0.000 0.341 111 Y C -0.293 175.668 175.900 0.101 0.000 0.965 111 Y CA -0.564 57.579 58.100 0.072 0.000 1.180 111 Y CB 0.361 38.828 38.460 0.011 0.000 1.139 111 Y HN 0.255 nan 8.280 nan 0.000 0.502 112 N N 6.066 124.741 118.700 -0.043 0.000 2.500 112 N HA 0.166 4.906 4.740 0.001 0.000 0.236 112 N C 0.514 175.842 175.510 -0.303 0.000 1.022 112 N CA -0.393 52.542 53.050 -0.193 0.000 0.935 112 N CB 1.069 39.265 38.487 -0.486 0.000 1.147 112 N HN 0.588 nan 8.380 nan 0.000 0.512 113 K N 0.831 121.180 120.400 -0.086 0.000 2.362 113 K HA -0.180 4.140 4.320 0.001 0.000 0.202 113 K C 0.604 177.114 176.600 -0.151 0.000 1.045 113 K CA 1.070 57.351 56.287 -0.010 0.000 0.936 113 K CB 0.208 32.770 32.500 0.103 0.000 0.747 113 K HN 0.435 nan 8.250 nan 0.000 0.467 114 E N -0.473 119.563 120.200 -0.274 0.000 2.482 114 E HA -0.061 4.290 4.350 0.001 0.000 0.196 114 E C 0.440 176.866 176.600 -0.290 0.000 1.047 114 E CA 0.742 56.977 56.400 -0.275 0.000 0.869 114 E CB 0.128 29.642 29.700 -0.309 0.000 0.836 114 E HN 0.434 nan 8.360 nan 0.000 0.520 115 H N -1.753 117.056 119.070 -0.435 0.000 2.755 115 H HA 0.175 4.731 4.556 0.001 0.000 0.273 115 H C 0.168 175.011 175.328 -0.809 0.000 1.055 115 H CA -0.523 55.132 56.048 -0.657 0.000 1.191 115 H CB 0.630 29.860 29.762 -0.888 0.000 1.536 115 H HN -0.215 nan 8.280 nan 0.000 0.529 116 K N 1.896 122.029 120.400 -0.445 0.000 2.349 116 K HA 0.017 4.337 4.320 0.001 0.000 0.288 116 K C 0.021 176.562 176.600 -0.097 0.000 1.058 116 K CA -0.191 55.977 56.287 -0.199 0.000 0.953 116 K CB -0.114 32.387 32.500 0.003 0.000 0.997 116 K HN 0.235 nan 8.250 nan 0.000 0.477 117 N N 1.955 120.625 118.700 -0.050 0.000 2.780 117 N HA -0.248 4.492 4.740 0.001 0.000 0.248 117 N C -0.654 174.847 175.510 -0.016 0.000 1.102 117 N CA 0.520 53.560 53.050 -0.017 0.000 0.697 117 N CB -1.416 37.071 38.487 -0.000 0.000 1.028 117 N HN 0.496 nan 8.380 nan 0.000 0.554 118 L N 1.316 122.519 121.223 -0.034 0.000 2.456 118 L HA 0.165 4.506 4.340 0.001 0.000 0.272 118 L C 0.770 177.685 176.870 0.075 0.000 1.189 118 L CA 0.266 55.123 54.840 0.029 0.000 0.846 118 L CB 0.532 42.571 42.059 -0.035 0.000 1.111 118 L HN 0.058 nan 8.230 nan 0.000 0.475 119 D N 2.600 123.090 120.400 0.151 0.000 2.346 119 D HA -0.031 4.610 4.640 0.001 0.000 0.260 119 D C 0.951 177.243 176.300 -0.014 0.000 1.252 119 D CA 0.601 54.617 54.000 0.026 0.000 0.895 119 D CB 1.164 41.923 40.800 -0.068 0.000 1.097 119 D HN 0.804 nan 8.370 nan 0.000 0.489 120 T N 1.880 116.414 114.554 -0.033 0.000 2.951 120 T HA -0.099 4.252 4.350 0.001 0.000 0.268 120 T C 1.541 176.189 174.700 -0.087 0.000 1.073 120 T CA 0.496 62.568 62.100 -0.047 0.000 1.134 120 T CB 0.233 69.070 68.868 -0.051 0.000 0.884 120 T HN 0.123 nan 8.240 nan 0.000 0.479 121 K N 1.577 121.908 120.400 -0.114 0.000 2.103 121 K HA 0.186 4.507 4.320 0.001 0.000 0.204 121 K C 2.284 178.770 176.600 -0.190 0.000 1.052 121 K CA 1.034 57.246 56.287 -0.126 0.000 0.945 121 K CB -0.213 32.221 32.500 -0.111 0.000 0.722 121 K HN 0.426 nan 8.250 nan 0.000 0.443 122 K N -0.872 119.328 120.400 -0.333 0.000 2.098 122 K HA -0.004 4.317 4.320 0.001 0.000 0.203 122 K C 1.232 177.441 176.600 -0.653 0.000 1.051 122 K CA 0.969 56.900 56.287 -0.595 0.000 0.957 122 K CB 0.057 31.923 32.500 -1.058 0.000 0.738 122 K HN 0.084 nan 8.250 nan 0.000 0.447 123 Y N -0.618 119.656 120.300 -0.043 0.000 2.467 123 Y HA 0.179 4.729 4.550 0.001 0.000 0.250 123 Y C 0.664 176.534 175.900 -0.050 0.000 1.155 123 Y CA -0.877 57.194 58.100 -0.048 0.000 1.249 123 Y CB 0.082 38.503 38.460 -0.064 0.000 1.146 123 Y HN -0.022 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.626 118.600 0.043 0.000 2.653 124 c HA 0.000 4.571 4.570 0.001 0.000 0.325 124 c CA 0.000 56.336 56.329 0.012 0.000 1.963 124 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568