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 2azz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT 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 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 L N 1.502 122.911 121.223 0.310 0.000 2.010 2 L HA -0.181 4.157 4.340 -0.003 0.000 0.219 2 L C 2.412 179.415 176.870 0.223 0.000 1.077 2 L CA 3.646 58.672 54.840 0.311 0.000 0.773 2 L CB -0.551 41.541 42.059 0.055 0.000 0.892 2 L HN 1.026 nan 8.230 nan 0.000 0.436 3 W N -0.461 120.895 121.300 0.092 0.000 2.392 3 W HA -0.189 4.470 4.660 -0.003 0.000 0.279 3 W C 1.795 178.372 176.519 0.096 0.000 1.225 3 W CA 1.044 58.425 57.345 0.060 0.000 1.233 3 W CB -1.150 28.326 29.460 0.027 0.000 1.122 3 W HN 0.389 nan 8.180 nan 0.000 0.561 4 Q N -0.285 119.044 119.800 -0.785 0.000 2.187 4 Q HA -0.130 4.209 4.340 -0.003 0.000 0.199 4 Q C 2.180 178.090 176.000 -0.151 0.000 0.957 4 Q CA 1.380 56.729 55.803 -0.757 0.000 0.857 4 Q CB -0.606 27.504 28.738 -1.047 0.000 0.929 4 Q HN 0.177 nan 8.270 nan 0.000 0.453 5 F N 1.981 121.857 119.950 -0.124 0.000 2.134 5 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 5 F C 1.956 177.754 175.800 -0.003 0.000 1.097 5 F CA 1.398 59.404 58.000 0.010 0.000 1.264 5 F CB -0.071 39.035 39.000 0.177 0.000 1.001 5 F HN -0.125 nan 8.300 nan 0.000 0.479 6 R N 0.008 120.496 120.500 -0.021 0.000 2.096 6 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 6 R C 2.498 178.769 176.300 -0.048 0.000 1.127 6 R CA 1.708 57.741 56.100 -0.112 0.000 0.968 6 R CB -0.741 29.555 30.300 -0.006 0.000 0.861 6 R HN 0.450 nan 8.270 nan 0.000 0.440 7 S N 0.623 116.349 115.700 0.043 0.000 2.387 7 S HA -0.142 4.327 4.470 -0.003 0.000 0.226 7 S C 2.033 176.685 174.600 0.087 0.000 1.026 7 S CA 0.781 59.049 58.200 0.114 0.000 0.972 7 S CB -0.204 63.138 63.200 0.237 0.000 0.814 7 S HN 0.200 nan 8.310 nan 0.000 0.477 8 M N 1.024 120.613 119.600 -0.018 0.000 2.108 8 M HA -0.008 4.471 4.480 -0.003 0.000 0.261 8 M C 1.983 178.258 176.300 -0.042 0.000 1.066 8 M CA 1.641 56.890 55.300 -0.086 0.000 1.107 8 M CB -0.410 32.062 32.600 -0.213 0.000 1.356 8 M HN 0.359 nan 8.290 nan 0.000 0.406 9 I N -0.544 119.959 120.570 -0.112 0.000 2.315 9 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 9 I C 2.337 178.423 176.117 -0.051 0.000 1.117 9 I CA 0.858 62.095 61.300 -0.104 0.000 1.404 9 I CB -0.485 37.373 38.000 -0.237 0.000 1.071 9 I HN 0.183 nan 8.210 nan 0.000 0.419 10 K N 0.283 120.662 120.400 -0.035 0.000 2.097 10 K HA -0.195 4.123 4.320 -0.003 0.000 0.206 10 K C 2.279 178.888 176.600 0.016 0.000 1.049 10 K CA 1.369 57.650 56.287 -0.009 0.000 0.933 10 K CB -0.816 31.693 32.500 0.016 0.000 0.717 10 K HN 0.418 nan 8.250 nan 0.000 0.442 11 c N 0.818 119.446 118.600 0.046 0.000 2.425 11 c HA -0.018 4.550 4.570 -0.003 0.000 0.277 11 c C 2.655 176.770 174.090 0.041 0.000 1.280 11 c CA 1.364 57.733 56.329 0.067 0.000 1.744 11 c CB -0.791 41.797 42.510 0.131 0.000 1.989 11 c HN 0.482 nan 8.230 nan 0.000 0.491 12 A N -0.577 122.259 122.820 0.027 0.000 2.081 12 A HA 0.384 4.703 4.320 -0.003 0.000 0.214 12 A C 1.024 178.615 177.584 0.012 0.000 1.158 12 A CA 0.799 52.847 52.037 0.020 0.000 0.724 12 A CB -0.229 18.781 19.000 0.018 0.000 0.826 12 A HN 0.642 nan 8.150 nan 0.000 0.463 13 I N -0.507 120.063 120.570 0.000 0.000 2.796 13 I HA 0.206 4.374 4.170 -0.003 0.000 0.279 13 I C -2.264 173.837 176.117 -0.026 0.000 1.289 13 I CA -1.532 59.759 61.300 -0.015 0.000 1.021 13 I CB 1.831 39.815 38.000 -0.028 0.000 1.414 13 I HN -0.044 nan 8.210 nan 0.000 0.562 14 P HA -0.192 nan 4.420 nan 0.000 0.217 14 P C 1.524 178.802 177.300 -0.036 0.000 1.151 14 P CA 1.246 64.335 63.100 -0.018 0.000 0.849 14 P CB 0.213 31.907 31.700 -0.011 0.000 0.787 15 G N -1.221 107.553 108.800 -0.044 0.000 3.332 15 G HA2 0.044 4.003 3.960 -0.003 0.000 0.242 15 G HA3 0.044 4.003 3.960 -0.003 0.000 0.242 15 G C 0.207 175.057 174.900 -0.083 0.000 1.276 15 G CA -0.061 45.002 45.100 -0.062 0.000 0.988 15 G HN 0.176 nan 8.290 nan 0.000 0.517 16 S N 0.154 115.806 115.700 -0.079 0.000 2.579 16 S HA 0.117 4.585 4.470 -0.003 0.000 0.275 16 S C -0.050 174.510 174.600 -0.067 0.000 1.345 16 S CA -0.327 57.819 58.200 -0.090 0.000 1.031 16 S CB 0.792 63.938 63.200 -0.091 0.000 0.892 16 S HN 0.426 nan 8.310 nan 0.000 0.529 17 H N 2.786 121.771 119.070 -0.141 0.000 2.652 17 H HA 0.241 4.796 4.556 -0.003 0.000 0.298 17 H C -1.949 173.333 175.328 -0.078 0.000 1.076 17 H CA -2.187 53.799 56.048 -0.103 0.000 1.360 17 H CB 1.112 30.803 29.762 -0.119 0.000 1.421 17 H HN 0.331 nan 8.280 nan 0.000 0.464 18 P HA -0.115 nan 4.420 nan 0.000 0.216 18 P C 1.489 178.870 177.300 0.135 0.000 1.150 18 P CA 0.956 64.111 63.100 0.092 0.000 0.837 18 P CB 0.324 32.049 31.700 0.041 0.000 0.786 19 L N -2.196 119.221 121.223 0.324 0.000 2.610 19 L HA 0.026 4.365 4.340 -0.003 0.000 0.232 19 L C 2.101 179.025 176.870 0.090 0.000 1.149 19 L CA 0.286 55.263 54.840 0.227 0.000 0.872 19 L CB -0.577 41.629 42.059 0.245 0.000 0.992 19 L HN 0.022 nan 8.230 nan 0.000 0.447 20 M N -0.013 119.594 119.600 0.010 0.000 2.374 20 M HA -0.152 4.327 4.480 -0.003 0.000 0.264 20 M C 1.417 177.706 176.300 -0.020 0.000 1.067 20 M CA 1.563 56.838 55.300 -0.042 0.000 1.103 20 M CB -0.281 32.275 32.600 -0.074 0.000 1.402 20 M HN 0.089 nan 8.290 nan 0.000 0.444 21 D N -0.766 119.592 120.400 -0.069 0.000 2.350 21 D HA -0.108 4.531 4.640 -0.003 0.000 0.216 21 D C 1.258 177.481 176.300 -0.127 0.000 0.968 21 D CA 0.958 54.877 54.000 -0.134 0.000 0.894 21 D CB -0.176 40.495 40.800 -0.216 0.000 0.909 21 D HN 0.370 nan 8.370 nan 0.000 0.520 22 F N 0.731 120.672 119.950 -0.016 0.000 2.664 22 F HA 0.069 4.594 4.527 -0.003 0.000 0.296 22 F C 1.102 176.899 175.800 -0.005 0.000 1.125 22 F CA 0.223 58.217 58.000 -0.010 0.000 1.444 22 F CB 0.173 39.165 39.000 -0.013 0.000 1.114 22 F HN -0.190 nan 8.300 nan 0.000 0.576 23 N N -0.076 118.726 118.700 0.170 0.000 2.471 23 N HA 0.224 4.962 4.740 -0.003 0.000 0.288 23 N C -0.750 174.821 175.510 0.102 0.000 1.220 23 N CA -0.508 52.614 53.050 0.120 0.000 0.893 23 N CB 0.854 39.406 38.487 0.107 0.000 1.256 23 N HN -0.079 nan 8.380 nan 0.000 0.534 24 N N -0.132 118.629 118.700 0.102 0.000 2.483 24 N HA 0.371 5.109 4.740 -0.003 0.000 0.285 24 N C -1.302 174.313 175.510 0.175 0.000 1.210 24 N CA -0.208 52.909 53.050 0.112 0.000 0.931 24 N CB 1.569 40.099 38.487 0.073 0.000 1.220 24 N HN 0.508 nan 8.380 nan 0.000 0.542 25 Y N -0.510 119.809 120.300 0.032 0.000 2.470 25 Y HA 0.428 4.976 4.550 -0.003 0.000 0.341 25 Y C 0.533 176.454 175.900 0.034 0.000 1.021 25 Y CA 0.278 58.399 58.100 0.035 0.000 1.025 25 Y CB 0.894 39.375 38.460 0.035 0.000 1.266 25 Y HN 0.851 nan 8.280 nan 0.000 0.448 26 G N 2.463 111.065 108.800 -0.330 0.000 2.578 26 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.275 26 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.275 26 G C 0.701 175.569 174.900 -0.054 0.000 1.271 26 G CA 0.119 45.099 45.100 -0.201 0.000 0.941 26 G HN 1.015 nan 8.290 nan 0.000 0.564 27 c N -1.602 116.998 118.600 0.000 0.000 2.590 27 c HA 0.405 4.974 4.570 -0.003 0.000 0.272 27 c C 1.998 175.931 174.090 -0.262 0.000 1.338 27 c CA 1.368 57.643 56.329 -0.091 0.000 1.746 27 c CB -0.969 41.520 42.510 -0.036 0.000 2.020 27 c HN 0.501 nan 8.230 nan 0.000 0.531 28 Y N -1.446 118.909 120.300 0.092 0.000 2.452 28 Y HA 0.244 4.792 4.550 -0.003 0.000 0.262 28 Y C 1.422 177.414 175.900 0.153 0.000 1.089 28 Y CA -0.282 57.888 58.100 0.116 0.000 1.262 28 Y CB -0.082 38.449 38.460 0.118 0.000 1.236 28 Y HN 0.065 nan 8.280 nan 0.000 0.512 29 c N 2.601 121.375 118.600 0.289 0.000 2.595 29 c HA 0.617 5.185 4.570 -0.003 0.000 0.374 29 c C 1.054 175.247 174.090 0.172 0.000 1.250 29 c CA 0.409 56.883 56.329 0.242 0.000 1.595 29 c CB -1.696 40.950 42.510 0.227 0.000 2.257 29 c HN 0.693 nan 8.230 nan 0.000 0.568 30 G N 2.812 111.712 108.800 0.166 0.000 2.369 30 G HA2 0.276 4.235 3.960 -0.003 0.000 0.307 30 G HA3 0.276 4.235 3.960 -0.003 0.000 0.307 30 G C -1.342 173.632 174.900 0.124 0.000 1.327 30 G CA -1.063 44.105 45.100 0.114 0.000 0.963 30 G HN 0.452 nan 8.290 nan 0.000 0.590 31 L N 1.702 122.979 121.223 0.091 0.000 2.499 31 L HA 0.501 4.840 4.340 -0.003 0.000 0.273 31 L C 1.607 178.528 176.870 0.085 0.000 1.195 31 L CA 2.602 57.505 54.840 0.104 0.000 0.882 31 L CB 0.155 42.258 42.059 0.074 0.000 1.133 31 L HN 2.690 nan 8.230 nan 0.000 0.483 32 G N 3.019 111.886 108.800 0.111 0.000 2.569 32 G HA2 0.311 4.269 3.960 -0.003 0.000 0.259 32 G HA3 0.311 4.269 3.960 -0.003 0.000 0.259 32 G C 0.047 174.951 174.900 0.006 0.000 1.263 32 G CA -0.207 44.935 45.100 0.070 0.000 0.928 32 G HN 1.955 nan 8.290 nan 0.000 0.572 33 G N -2.484 106.230 108.800 -0.144 0.000 2.328 33 G HA2 0.739 4.697 3.960 -0.003 0.000 0.299 33 G HA3 0.739 4.697 3.960 -0.003 0.000 0.299 33 G C -0.565 174.015 174.900 -0.534 0.000 1.435 33 G CA 0.936 45.678 45.100 -0.597 0.000 0.865 33 G HN 2.812 nan 8.290 nan 0.000 0.601 34 S N -1.082 114.168 115.700 -0.750 0.000 2.587 34 S HA 0.956 5.424 4.470 -0.003 0.000 0.269 34 S C 0.753 175.299 174.600 -0.090 0.000 1.154 34 S CA 0.515 58.572 58.200 -0.239 0.000 0.824 34 S CB 1.314 64.433 63.200 -0.135 0.000 1.118 34 S HN 2.959 nan 8.310 nan 0.000 0.462 35 G N 1.230 110.081 108.800 0.084 0.000 2.566 35 G HA2 0.041 3.999 3.960 -0.003 0.000 0.280 35 G HA3 0.041 3.999 3.960 -0.003 0.000 0.280 35 G C 0.101 175.166 174.900 0.275 0.000 1.225 35 G CA 0.767 45.946 45.100 0.132 0.000 0.966 35 G HN 2.404 nan 8.290 nan 0.000 0.560 36 T N -0.936 113.748 114.554 0.216 0.000 2.887 36 T HA 0.696 5.044 4.350 -0.003 0.000 0.288 36 T C -2.774 172.054 174.700 0.214 0.000 1.021 36 T CA -1.017 61.207 62.100 0.207 0.000 1.000 36 T CB 2.333 71.254 68.868 0.090 0.000 1.034 36 T HN 0.565 nan 8.240 nan 0.000 0.467 37 P HA 0.050 nan 4.420 nan 0.000 0.264 37 P C 1.278 178.614 177.300 0.060 0.000 1.179 37 P CA -0.320 62.879 63.100 0.165 0.000 0.763 37 P CB 0.408 32.157 31.700 0.081 0.000 0.806 38 V N -0.932 118.971 119.914 -0.018 0.000 3.052 38 V HA 0.102 4.220 4.120 -0.003 0.000 0.254 38 V C 0.418 176.465 176.094 -0.079 0.000 1.100 38 V CA 1.287 63.495 62.300 -0.155 0.000 1.112 38 V CB -0.977 30.540 31.823 -0.509 0.000 0.738 38 V HN 0.615 nan 8.190 nan 0.000 0.469 39 D N -1.987 118.432 120.400 0.031 0.000 2.768 39 D HA 0.199 4.838 4.640 -0.003 0.000 0.327 39 D C 0.777 177.160 176.300 0.137 0.000 1.302 39 D CA -0.084 53.990 54.000 0.122 0.000 0.897 39 D CB 1.199 42.145 40.800 0.243 0.000 1.420 39 D HN -0.072 nan 8.370 nan 0.000 0.494 40 E N -0.194 120.085 120.200 0.131 0.000 2.049 40 E HA -0.172 4.176 4.350 -0.003 0.000 0.198 40 E C 1.885 178.576 176.600 0.151 0.000 1.007 40 E CA 1.597 58.067 56.400 0.115 0.000 0.809 40 E CB -0.237 29.521 29.700 0.097 0.000 0.749 40 E HN 0.474 nan 8.360 nan 0.000 0.450 41 L N 0.519 121.849 121.223 0.178 0.000 2.013 41 L HA -0.260 4.079 4.340 -0.003 0.000 0.212 41 L C 2.231 179.245 176.870 0.241 0.000 1.073 41 L CA 2.029 56.974 54.840 0.174 0.000 0.753 41 L CB -0.412 41.647 42.059 0.001 0.000 0.890 41 L HN 0.325 nan 8.230 nan 0.000 0.432 42 D N -0.361 120.220 120.400 0.301 0.000 2.123 42 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 42 D C 2.289 178.725 176.300 0.227 0.000 0.992 42 D CA 1.218 55.404 54.000 0.310 0.000 0.833 42 D CB 0.087 41.044 40.800 0.262 0.000 0.954 42 D HN 0.163 nan 8.370 nan 0.000 0.455 43 R N -0.479 120.112 120.500 0.153 0.000 2.091 43 R HA -0.108 4.231 4.340 -0.003 0.000 0.238 43 R C 2.626 178.975 176.300 0.081 0.000 1.136 43 R CA 1.324 57.468 56.100 0.072 0.000 0.959 43 R CB -0.658 29.672 30.300 0.049 0.000 0.856 43 R HN 0.305 nan 8.270 nan 0.000 0.437 44 c N -0.208 118.479 118.600 0.144 0.000 2.401 44 c HA -0.185 4.384 4.570 -0.003 0.000 0.276 44 c C 2.950 177.150 174.090 0.185 0.000 1.233 44 c CA 0.377 56.778 56.329 0.120 0.000 1.753 44 c CB -0.898 41.727 42.510 0.192 0.000 2.029 44 c HN 0.633 nan 8.230 nan 0.000 0.478 45 c N -0.153 118.661 118.600 0.356 0.000 2.446 45 c HA -0.104 4.465 4.570 -0.003 0.000 0.277 45 c C 2.706 176.942 174.090 0.244 0.000 1.275 45 c CA 0.970 57.532 56.329 0.389 0.000 1.727 45 c CB -1.353 41.404 42.510 0.412 0.000 2.010 45 c HN 0.652 nan 8.230 nan 0.000 0.486 46 E N 0.768 121.024 120.200 0.094 0.000 2.051 46 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 46 E C 1.982 178.507 176.600 -0.126 0.000 0.991 46 E CA 1.822 58.084 56.400 -0.229 0.000 0.799 46 E CB -0.140 29.183 29.700 -0.629 0.000 0.748 46 E HN 0.588 nan 8.360 nan 0.000 0.449 47 T N 0.343 114.860 114.554 -0.061 0.000 2.720 47 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 47 T C 1.696 176.383 174.700 -0.022 0.000 1.037 47 T CA 1.486 63.558 62.100 -0.048 0.000 1.144 47 T CB -0.546 68.299 68.868 -0.040 0.000 0.864 47 T HN 0.377 nan 8.240 nan 0.000 0.444 48 H N 1.127 120.135 119.070 -0.102 0.000 2.353 48 H HA -0.117 4.438 4.556 -0.002 0.000 0.300 48 H C 1.737 176.949 175.328 -0.194 0.000 1.090 48 H CA 1.697 57.637 56.048 -0.181 0.000 1.327 48 H CB -0.085 29.559 29.762 -0.197 0.000 1.383 48 H HN 0.243 nan 8.280 nan 0.000 0.508 49 D N 0.156 120.510 120.400 -0.077 0.000 2.104 49 D HA -0.143 4.495 4.640 -0.003 0.000 0.194 49 D C 1.994 178.268 176.300 -0.043 0.000 0.994 49 D CA 1.194 55.155 54.000 -0.065 0.000 0.830 49 D CB -0.547 40.329 40.800 0.127 0.000 0.959 49 D HN 0.545 nan 8.370 nan 0.000 0.452 50 N N -0.397 118.281 118.700 -0.036 0.000 2.104 50 N HA -0.162 4.576 4.740 -0.003 0.000 0.190 50 N C 1.904 177.427 175.510 0.023 0.000 1.024 50 N CA 0.832 53.876 53.050 -0.010 0.000 0.853 50 N CB -0.184 38.282 38.487 -0.035 0.000 1.008 50 N HN 0.173 nan 8.380 nan 0.000 0.424 51 c N 0.304 118.902 118.600 -0.004 0.000 2.429 51 c HA -0.128 4.441 4.570 -0.003 0.000 0.277 51 c C 2.336 176.557 174.090 0.219 0.000 1.262 51 c CA 0.569 56.942 56.329 0.073 0.000 1.733 51 c CB -1.336 41.148 42.510 -0.044 0.000 2.010 51 c HN 0.438 nan 8.230 nan 0.000 0.483 52 Y N 0.966 121.144 120.300 -0.203 0.000 2.242 52 Y HA -0.043 4.505 4.550 -0.003 0.000 0.291 52 Y C 2.713 178.544 175.900 -0.115 0.000 1.137 52 Y CA 1.494 59.455 58.100 -0.231 0.000 1.181 52 Y CB -0.807 37.404 38.460 -0.415 0.000 0.989 52 Y HN 0.347 nan 8.280 nan 0.000 0.527 53 R N 0.611 121.164 120.500 0.089 0.000 2.081 53 R HA -0.165 4.174 4.340 -0.003 0.000 0.235 53 R C 1.298 177.607 176.300 0.015 0.000 1.131 53 R CA 1.954 58.083 56.100 0.048 0.000 0.960 53 R CB -0.336 29.994 30.300 0.050 0.000 0.856 53 R HN 0.269 nan 8.270 nan 0.000 0.436 54 D N 0.395 120.821 120.400 0.044 0.000 2.178 54 D HA -0.105 4.534 4.640 -0.003 0.000 0.201 54 D C 1.712 177.881 176.300 -0.219 0.000 0.980 54 D CA 1.316 55.320 54.000 0.007 0.000 0.842 54 D CB -0.180 40.731 40.800 0.186 0.000 0.948 54 D HN 0.366 nan 8.370 nan 0.000 0.472 55 A N 1.204 123.866 122.820 -0.263 0.000 1.902 55 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 55 A C 2.018 179.498 177.584 -0.172 0.000 1.181 55 A CA 1.293 53.024 52.037 -0.509 0.000 0.623 55 A CB -0.363 18.442 19.000 -0.324 0.000 0.818 55 A HN 0.140 nan 8.150 nan 0.000 0.443 56 K N -0.115 120.250 120.400 -0.059 0.000 2.362 56 K HA -0.040 4.279 4.320 -0.003 0.000 0.200 56 K C 0.752 177.321 176.600 -0.052 0.000 1.046 56 K CA 0.961 57.256 56.287 0.014 0.000 0.952 56 K CB -0.091 32.425 32.500 0.027 0.000 0.753 56 K HN 0.377 nan 8.250 nan 0.000 0.466 57 N N 0.672 119.316 118.700 -0.094 0.000 2.336 57 N HA 0.049 4.787 4.740 -0.003 0.000 0.189 57 N C -0.063 175.371 175.510 -0.128 0.000 1.113 57 N CA 0.203 53.199 53.050 -0.090 0.000 0.858 57 N CB 0.330 38.779 38.487 -0.062 0.000 0.970 57 N HN 0.110 nan 8.380 nan 0.000 0.471 58 L N 1.779 122.884 121.223 -0.197 0.000 2.477 58 L HA 0.031 4.370 4.340 -0.003 0.000 0.272 58 L C 1.280 178.050 176.870 -0.166 0.000 1.157 58 L CA -0.224 54.489 54.840 -0.211 0.000 0.889 58 L CB 0.627 42.501 42.059 -0.308 0.000 1.158 58 L HN -0.077 nan 8.230 nan 0.000 0.473 59 D N 0.964 121.291 120.400 -0.123 0.000 2.149 59 D HA -0.157 4.481 4.640 -0.003 0.000 0.198 59 D C 1.881 178.109 176.300 -0.119 0.000 0.990 59 D CA 1.899 55.837 54.000 -0.103 0.000 0.839 59 D CB 0.200 40.956 40.800 -0.074 0.000 0.948 59 D HN 0.696 nan 8.370 nan 0.000 0.460 60 S N -0.793 114.830 115.700 -0.128 0.000 2.593 60 S HA 0.045 4.513 4.470 -0.003 0.000 0.217 60 S C 0.840 175.323 174.600 -0.194 0.000 0.966 60 S CA -0.405 57.717 58.200 -0.131 0.000 0.914 60 S CB -0.123 63.019 63.200 -0.097 0.000 0.776 60 S HN 0.096 nan 8.310 nan 0.000 0.523 61 c N 2.165 120.601 118.600 -0.272 0.000 2.417 61 c HA 0.813 5.381 4.570 -0.003 0.000 0.324 61 c C -0.144 173.608 174.090 -0.563 0.000 1.240 61 c CA -0.932 55.111 56.329 -0.477 0.000 1.632 61 c CB 1.212 43.376 42.510 -0.577 0.000 2.241 61 c HN 0.279 nan 8.230 nan 0.000 0.499 62 K N 2.767 122.766 120.400 -0.668 0.000 2.652 62 K HA 0.504 4.822 4.320 -0.003 0.000 0.249 62 K C -1.416 174.878 176.600 -0.510 0.000 0.986 62 K CA -0.201 55.806 56.287 -0.467 0.000 0.867 62 K CB 0.908 33.270 32.500 -0.230 0.000 1.201 62 K HN 0.644 nan 8.250 nan 0.000 0.450 63 F N 2.111 122.027 119.950 -0.056 0.000 2.378 63 F HA 0.364 4.889 4.527 -0.002 0.000 0.325 63 F C 1.007 176.799 175.800 -0.013 0.000 1.097 63 F CA -1.250 56.727 58.000 -0.039 0.000 1.079 63 F CB 0.520 39.484 39.000 -0.059 0.000 1.240 63 F HN 0.259 nan 8.300 nan 0.000 0.519 64 L N 2.992 124.340 121.223 0.208 0.000 2.601 64 L HA 0.062 4.401 4.340 -0.003 0.000 0.277 64 L C 0.769 177.713 176.870 0.123 0.000 1.219 64 L CA 0.154 55.070 54.840 0.126 0.000 0.915 64 L CB -0.029 42.099 42.059 0.115 0.000 1.160 64 L HN 0.684 nan 8.230 nan 0.000 0.494 65 V N 1.611 121.578 119.914 0.087 0.000 4.253 65 V HA -0.345 3.773 4.120 -0.003 0.000 0.233 65 V C 0.678 176.829 176.094 0.094 0.000 0.511 65 V CA 1.109 63.457 62.300 0.079 0.000 0.872 65 V CB -2.654 29.214 31.823 0.075 0.000 0.899 65 V HN 1.120 nan 8.190 nan 0.000 1.196 66 D N -0.595 119.873 120.400 0.113 0.000 2.911 66 D HA -0.211 4.427 4.640 -0.003 0.000 0.227 66 D C 0.152 176.537 176.300 0.142 0.000 1.164 66 D CA 1.636 55.716 54.000 0.133 0.000 0.782 66 D CB -0.693 40.158 40.800 0.085 0.000 1.094 66 D HN 1.029 nan 8.370 nan 0.000 0.425 67 N N -0.084 118.700 118.700 0.140 0.000 2.518 67 N HA 0.276 5.015 4.740 -0.003 0.000 0.254 67 N C -1.978 173.468 175.510 -0.106 0.000 0.979 67 N CA -1.992 51.103 53.050 0.075 0.000 0.930 67 N CB 1.760 40.328 38.487 0.134 0.000 1.152 67 N HN -0.240 nan 8.380 nan 0.000 0.505 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 0.558 177.447 177.300 -0.685 0.000 1.146 68 P CA 1.087 63.498 63.100 -1.148 0.000 0.813 68 P CB 0.041 30.886 31.700 -1.426 0.000 0.778 69 Y N -0.337 119.858 120.300 -0.175 0.000 2.574 69 Y HA -0.121 4.428 4.550 -0.002 0.000 0.294 69 Y C 2.276 178.173 175.900 -0.005 0.000 1.142 69 Y CA 1.520 59.642 58.100 0.036 0.000 1.314 69 Y CB -1.436 37.125 38.460 0.168 0.000 0.991 69 Y HN 0.114 nan 8.280 nan 0.000 0.555 70 T N -3.079 111.533 114.554 0.096 0.000 3.067 70 T HA -0.036 4.312 4.350 -0.003 0.000 0.257 70 T C 0.744 175.483 174.700 0.065 0.000 1.105 70 T CA 0.154 62.317 62.100 0.106 0.000 1.104 70 T CB -0.174 68.762 68.868 0.114 0.000 0.925 70 T HN 0.032 nan 8.240 nan 0.000 0.498 71 E N 2.626 122.804 120.200 -0.036 0.000 2.159 71 E HA 0.270 4.619 4.350 -0.003 0.000 0.272 71 E C -0.780 175.797 176.600 -0.037 0.000 1.138 71 E CA -0.101 56.302 56.400 0.005 0.000 0.915 71 E CB 0.057 29.709 29.700 -0.080 0.000 1.028 71 E HN 0.290 nan 8.360 nan 0.000 0.423 72 S N 4.284 119.979 115.700 -0.010 0.000 2.562 72 S HA 0.439 4.907 4.470 -0.003 0.000 0.275 72 S C -0.679 173.882 174.600 -0.065 0.000 1.281 72 S CA -0.560 57.555 58.200 -0.141 0.000 1.045 72 S CB 0.184 63.403 63.200 0.031 0.000 0.962 72 S HN 0.513 nan 8.310 nan 0.000 0.503 73 Y N -0.391 119.939 120.300 0.050 0.000 2.833 73 Y HA 0.847 5.395 4.550 -0.003 0.000 0.319 73 Y C -0.092 175.868 175.900 0.100 0.000 1.254 73 Y CA -1.724 56.417 58.100 0.068 0.000 1.138 73 Y CB 0.406 38.893 38.460 0.045 0.000 1.352 73 Y HN 0.475 nan 8.280 nan 0.000 0.546 74 S N 0.165 116.149 115.700 0.472 0.000 2.500 74 S HA 0.780 5.249 4.470 -0.003 0.000 0.301 74 S C -1.610 173.225 174.600 0.393 0.000 1.092 74 S CA -0.385 58.014 58.200 0.332 0.000 1.030 74 S CB 0.514 63.816 63.200 0.170 0.000 1.031 74 S HN 1.007 nan 8.310 nan 0.000 0.483 75 Y N 0.814 121.210 120.300 0.159 0.000 2.677 75 Y HA 0.744 5.293 4.550 -0.003 0.000 0.334 75 Y C -1.025 174.916 175.900 0.068 0.000 1.196 75 Y CA -0.849 57.303 58.100 0.087 0.000 1.059 75 Y CB 0.671 39.181 38.460 0.083 0.000 1.315 75 Y HN 0.674 nan 8.280 nan 0.000 0.455 76 S N 1.005 116.619 115.700 -0.143 0.000 2.599 76 S HA 0.746 5.214 4.470 -0.003 0.000 0.287 76 S C -1.457 173.136 174.600 -0.011 0.000 1.105 76 S CA -0.674 57.393 58.200 -0.222 0.000 0.899 76 S CB 1.554 64.705 63.200 -0.082 0.000 1.100 76 S HN 1.361 nan 8.310 nan 0.000 0.482 77 c N 2.535 121.116 118.600 -0.031 0.000 2.441 77 c HA 0.916 5.484 4.570 -0.003 0.000 0.318 77 c C -0.662 173.448 174.090 0.034 0.000 1.222 77 c CA 0.128 56.502 56.329 0.075 0.000 1.474 77 c CB 0.503 43.089 42.510 0.127 0.000 2.125 77 c HN 1.278 nan 8.230 nan 0.000 0.479 78 S N 5.057 120.781 115.700 0.040 0.000 2.706 78 S HA 0.469 4.938 4.470 -0.003 0.000 0.270 78 S C -0.730 173.885 174.600 0.024 0.000 1.163 78 S CA -0.564 57.650 58.200 0.024 0.000 1.042 78 S CB 0.573 63.782 63.200 0.015 0.000 1.079 78 S HN 1.045 nan 8.310 nan 0.000 0.474 79 N N 2.730 121.443 118.700 0.021 0.000 2.738 79 N HA -0.209 4.529 4.740 -0.003 0.000 0.249 79 N C 0.682 176.204 175.510 0.020 0.000 1.047 79 N CA 1.789 54.849 53.050 0.017 0.000 0.707 79 N CB -2.232 36.262 38.487 0.012 0.000 0.937 79 N HN 1.946 nan 8.380 nan 0.000 0.545 80 T N -4.223 110.348 114.554 0.028 0.000 5.221 80 T HA -0.350 3.998 4.350 -0.003 0.000 0.299 80 T C -0.108 174.611 174.700 0.032 0.000 1.489 80 T CA 1.953 64.071 62.100 0.030 0.000 2.593 80 T CB -1.576 67.304 68.868 0.019 0.000 1.859 80 T HN 0.714 nan 8.240 nan 0.000 0.982 81 E N 0.189 120.411 120.200 0.036 0.000 2.151 81 E HA 0.634 4.982 4.350 -0.003 0.000 0.275 81 E C -0.120 176.516 176.600 0.060 0.000 0.936 81 E CA -1.047 55.374 56.400 0.035 0.000 0.777 81 E CB 0.758 30.472 29.700 0.024 0.000 1.108 81 E HN 0.638 nan 8.360 nan 0.000 0.401 82 I N 3.358 123.963 120.570 0.059 0.000 2.359 82 I HA 0.272 4.440 4.170 -0.003 0.000 0.294 82 I C -0.376 175.785 176.117 0.074 0.000 0.987 82 I CA -0.406 60.954 61.300 0.100 0.000 1.225 82 I CB 1.953 39.985 38.000 0.054 0.000 1.366 82 I HN 0.408 nan 8.210 nan 0.000 0.466 83 T N 4.457 119.084 114.554 0.123 0.000 2.937 83 T HA 0.270 4.618 4.350 -0.003 0.000 0.297 83 T C -0.541 174.216 174.700 0.096 0.000 0.991 83 T CA -0.374 61.768 62.100 0.070 0.000 0.990 83 T CB 0.931 69.827 68.868 0.047 0.000 0.991 83 T HN 0.490 nan 8.240 nan 0.000 0.440 84 c N 3.846 122.461 118.600 0.025 0.000 2.593 84 c HA 0.336 4.904 4.570 -0.003 0.000 0.409 84 c C 1.239 175.343 174.090 0.024 0.000 1.304 84 c CA -0.851 55.480 56.329 0.004 0.000 2.007 84 c CB -0.499 41.945 42.510 -0.110 0.000 2.614 84 c HN 0.802 nan 8.230 nan 0.000 0.585 85 N N 1.539 120.273 118.700 0.057 0.000 2.483 85 N HA -0.026 4.712 4.740 -0.003 0.000 0.264 85 N C 1.238 176.767 175.510 0.033 0.000 1.197 85 N CA 0.349 53.429 53.050 0.049 0.000 0.927 85 N CB 1.095 39.626 38.487 0.072 0.000 1.065 85 N HN 0.845 nan 8.380 nan 0.000 0.461 86 S N 3.420 119.134 115.700 0.023 0.000 2.474 86 S HA -0.032 4.436 4.470 -0.003 0.000 0.235 86 S C 1.171 175.787 174.600 0.027 0.000 0.997 86 S CA 0.646 58.856 58.200 0.017 0.000 0.949 86 S CB 0.061 63.268 63.200 0.012 0.000 0.766 86 S HN 0.508 nan 8.310 nan 0.000 0.517 87 K N 1.593 122.014 120.400 0.036 0.000 2.486 87 K HA 0.197 4.515 4.320 -0.003 0.000 0.194 87 K C -0.065 176.568 176.600 0.055 0.000 1.033 87 K CA -0.017 56.294 56.287 0.041 0.000 1.004 87 K CB -0.505 32.020 32.500 0.042 0.000 0.798 87 K HN 0.405 nan 8.250 nan 0.000 0.495 88 N N 3.035 121.774 118.700 0.065 0.000 2.454 88 N HA -0.057 4.681 4.740 -0.003 0.000 0.254 88 N C 0.273 175.825 175.510 0.071 0.000 1.228 88 N CA 0.207 53.309 53.050 0.087 0.000 0.900 88 N CB 0.349 38.890 38.487 0.091 0.000 1.089 88 N HN 0.313 nan 8.380 nan 0.000 0.449 89 N N -0.111 118.638 118.700 0.081 0.000 2.381 89 N HA 0.124 4.862 4.740 -0.003 0.000 0.254 89 N C 0.841 176.395 175.510 0.073 0.000 1.264 89 N CA -0.375 52.714 53.050 0.064 0.000 0.942 89 N CB 0.792 39.312 38.487 0.056 0.000 1.190 89 N HN 0.417 nan 8.380 nan 0.000 0.495 90 A N 0.981 123.835 122.820 0.057 0.000 1.903 90 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 90 A C 2.417 180.070 177.584 0.115 0.000 1.191 90 A CA 1.893 53.972 52.037 0.071 0.000 0.638 90 A CB -1.286 17.737 19.000 0.040 0.000 0.823 90 A HN 0.877 nan 8.150 nan 0.000 0.451 91 c N -0.987 117.672 118.600 0.097 0.000 2.432 91 c HA -0.070 4.498 4.570 -0.003 0.000 0.277 91 c C 2.609 176.857 174.090 0.263 0.000 1.249 91 c CA 1.043 57.475 56.329 0.172 0.000 1.725 91 c CB -1.485 41.083 42.510 0.095 0.000 2.028 91 c HN 0.701 nan 8.230 nan 0.000 0.477 92 E N 1.254 121.581 120.200 0.213 0.000 2.106 92 E HA -0.126 4.223 4.350 -0.003 0.000 0.192 92 E C 2.361 179.036 176.600 0.125 0.000 0.984 92 E CA 1.285 57.811 56.400 0.211 0.000 0.806 92 E CB -0.251 29.576 29.700 0.211 0.000 0.750 92 E HN 0.680 nan 8.360 nan 0.000 0.458 93 A N 0.804 123.680 122.820 0.095 0.000 1.930 93 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 93 A C 1.939 179.522 177.584 -0.002 0.000 1.175 93 A CA 0.888 52.935 52.037 0.016 0.000 0.627 93 A CB -0.607 18.411 19.000 0.030 0.000 0.815 93 A HN 0.300 nan 8.150 nan 0.000 0.443 94 F N 0.706 120.625 119.950 -0.051 0.000 2.102 94 F HA -0.146 4.379 4.527 -0.002 0.000 0.298 94 F C 1.980 177.704 175.800 -0.127 0.000 1.105 94 F CA 1.381 59.340 58.000 -0.069 0.000 1.239 94 F CB -0.035 38.947 39.000 -0.030 0.000 0.991 94 F HN 0.126 nan 8.300 nan 0.000 0.474 95 I N -0.533 120.120 120.570 0.138 0.000 2.252 95 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 95 I C 2.891 178.910 176.117 -0.164 0.000 1.102 95 I CA 1.152 62.418 61.300 -0.057 0.000 1.385 95 I CB -1.911 36.005 38.000 -0.141 0.000 1.064 95 I HN 0.353 nan 8.210 nan 0.000 0.414 96 c N 1.291 119.669 118.600 -0.369 0.000 2.413 96 c HA -0.200 4.368 4.570 -0.003 0.000 0.277 96 c C 2.735 176.546 174.090 -0.465 0.000 1.265 96 c CA 1.611 57.414 56.329 -0.875 0.000 1.752 96 c CB -1.398 40.555 42.510 -0.928 0.000 1.998 96 c HN 0.573 nan 8.230 nan 0.000 0.489 97 N N -0.452 118.056 118.700 -0.321 0.000 2.142 97 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 97 N C 1.725 177.087 175.510 -0.246 0.000 1.023 97 N CA 2.257 55.140 53.050 -0.278 0.000 0.852 97 N CB -0.476 37.820 38.487 -0.318 0.000 0.998 97 N HN 0.601 nan 8.380 nan 0.000 0.424 98 c N 0.274 118.735 118.600 -0.231 0.000 2.432 98 c HA -0.057 4.511 4.570 -0.003 0.000 0.277 98 c C 2.154 176.230 174.090 -0.023 0.000 1.249 98 c CA 0.638 56.894 56.329 -0.122 0.000 1.725 98 c CB -1.078 41.413 42.510 -0.030 0.000 2.028 98 c HN 0.528 nan 8.230 nan 0.000 0.477 99 D N 0.131 120.495 120.400 -0.060 0.000 2.097 99 D HA -0.130 4.508 4.640 -0.003 0.000 0.195 99 D C 2.286 178.584 176.300 -0.004 0.000 0.989 99 D CA 1.039 54.983 54.000 -0.093 0.000 0.827 99 D CB -0.520 40.275 40.800 -0.010 0.000 0.966 99 D HN 0.475 nan 8.370 nan 0.000 0.456 100 R N 0.562 120.992 120.500 -0.116 0.000 2.083 100 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 100 R C 1.768 178.003 176.300 -0.109 0.000 1.137 100 R CA 1.689 57.720 56.100 -0.115 0.000 0.951 100 R CB -0.161 30.051 30.300 -0.147 0.000 0.851 100 R HN 0.124 nan 8.270 nan 0.000 0.434 101 N N -0.066 118.557 118.700 -0.128 0.000 2.120 101 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 101 N C 1.643 177.034 175.510 -0.199 0.000 1.024 101 N CA 1.523 54.489 53.050 -0.139 0.000 0.852 101 N CB -0.144 38.262 38.487 -0.135 0.000 1.003 101 N HN 0.342 nan 8.380 nan 0.000 0.424 102 A N 0.757 123.435 122.820 -0.236 0.000 1.898 102 A HA 0.045 4.364 4.320 -0.003 0.000 0.216 102 A C 2.280 179.354 177.584 -0.850 0.000 1.181 102 A CA 1.646 53.355 52.037 -0.547 0.000 0.620 102 A CB -1.007 17.682 19.000 -0.518 0.000 0.819 102 A HN 0.321 nan 8.150 nan 0.000 0.442 103 A N 0.065 122.673 122.820 -0.352 0.000 1.908 103 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 103 A C 2.124 179.632 177.584 -0.126 0.000 1.181 103 A CA 1.602 53.535 52.037 -0.175 0.000 0.627 103 A CB -0.643 18.340 19.000 -0.028 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.445 104 I N -1.026 119.467 120.570 -0.129 0.000 2.226 104 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 104 I C 2.695 178.768 176.117 -0.074 0.000 1.100 104 I CA 1.254 62.509 61.300 -0.075 0.000 1.374 104 I CB -0.486 37.471 38.000 -0.072 0.000 1.057 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 0.948 119.456 118.600 -0.154 0.000 2.413 105 c HA -0.214 4.354 4.570 -0.003 0.000 0.276 105 c C 2.818 176.918 174.090 0.016 0.000 1.248 105 c CA 0.722 56.986 56.329 -0.109 0.000 1.742 105 c CB -1.081 41.313 42.510 -0.192 0.000 2.017 105 c HN 0.421 nan 8.230 nan 0.000 0.481 106 F N 2.232 122.168 119.950 -0.023 0.000 2.134 106 F HA -0.089 4.437 4.527 -0.003 0.000 0.299 106 F C 2.905 178.682 175.800 -0.040 0.000 1.097 106 F CA 1.721 59.694 58.000 -0.045 0.000 1.264 106 F CB -1.515 37.432 39.000 -0.089 0.000 1.001 106 F HN 0.385 nan 8.300 nan 0.000 0.479 107 S N -0.226 115.567 115.700 0.155 0.000 2.442 107 S HA -0.166 4.303 4.470 -0.003 0.000 0.236 107 S C 1.596 176.229 174.600 0.056 0.000 1.007 107 S CA 1.026 59.272 58.200 0.076 0.000 0.965 107 S CB -0.524 62.701 63.200 0.042 0.000 0.773 107 S HN 0.477 nan 8.310 nan 0.000 0.504 108 K N 0.773 121.208 120.400 0.059 0.000 2.353 108 K HA 0.436 4.754 4.320 -0.003 0.000 0.195 108 K C 0.536 177.171 176.600 0.058 0.000 1.031 108 K CA 0.328 56.642 56.287 0.045 0.000 1.079 108 K CB 0.505 33.022 32.500 0.028 0.000 0.857 108 K HN 0.442 nan 8.250 nan 0.000 0.535 109 A N 2.627 125.497 122.820 0.084 0.000 2.303 109 A HA 0.476 4.794 4.320 -0.003 0.000 0.317 109 A C -2.506 175.131 177.584 0.088 0.000 1.149 109 A CA -1.474 50.617 52.037 0.090 0.000 0.822 109 A CB 0.214 19.286 19.000 0.120 0.000 1.131 109 A HN -0.092 nan 8.150 nan 0.000 0.493 110 P HA 0.221 nan 4.420 nan 0.000 0.275 110 P C -1.243 176.131 177.300 0.124 0.000 1.227 110 P CA 0.205 63.363 63.100 0.095 0.000 0.781 110 P CB 0.241 31.985 31.700 0.073 0.000 0.906 111 Y N 3.221 123.530 120.300 0.016 0.000 2.404 111 Y HA 0.264 4.812 4.550 -0.003 0.000 0.344 111 Y C -0.160 175.795 175.900 0.091 0.000 0.970 111 Y CA -0.443 57.669 58.100 0.019 0.000 1.180 111 Y CB 0.282 38.720 38.460 -0.037 0.000 1.138 111 Y HN 0.269 nan 8.280 nan 0.000 0.510 112 N N 7.435 125.975 118.700 -0.266 0.000 2.462 112 N HA 0.095 4.834 4.740 -0.003 0.000 0.242 112 N C 0.422 175.617 175.510 -0.525 0.000 1.010 112 N CA -0.262 52.591 53.050 -0.329 0.000 0.939 112 N CB 1.514 39.775 38.487 -0.377 0.000 1.127 112 N HN 0.761 nan 8.380 nan 0.000 0.509 113 K N 1.532 121.707 120.400 -0.375 0.000 2.211 113 K HA -0.189 4.130 4.320 -0.003 0.000 0.204 113 K C 0.744 177.212 176.600 -0.220 0.000 1.047 113 K CA 1.397 57.555 56.287 -0.215 0.000 0.935 113 K CB 0.185 32.691 32.500 0.011 0.000 0.728 113 K HN 0.438 nan 8.250 nan 0.000 0.452 114 E N 0.091 120.106 120.200 -0.307 0.000 2.338 114 E HA -0.131 4.217 4.350 -0.003 0.000 0.197 114 E C 1.005 177.469 176.600 -0.227 0.000 1.007 114 E CA 1.052 57.294 56.400 -0.263 0.000 0.849 114 E CB -0.239 29.282 29.700 -0.300 0.000 0.774 114 E HN 0.567 nan 8.360 nan 0.000 0.506 115 H N -0.256 118.585 119.070 -0.382 0.000 2.539 115 H HA 0.156 4.710 4.556 -0.002 0.000 0.269 115 H C 0.413 175.342 175.328 -0.665 0.000 0.980 115 H CA -0.411 55.286 56.048 -0.585 0.000 1.152 115 H CB 0.380 29.617 29.762 -0.875 0.000 1.407 115 H HN -0.083 nan 8.280 nan 0.000 0.564 116 K N 1.998 122.221 120.400 -0.296 0.000 2.416 116 K HA -0.068 4.250 4.320 -0.003 0.000 0.283 116 K C -0.116 176.461 176.600 -0.039 0.000 1.037 116 K CA -0.105 56.138 56.287 -0.073 0.000 0.995 116 K CB 0.227 32.778 32.500 0.084 0.000 0.938 116 K HN 0.279 nan 8.250 nan 0.000 0.475 117 N N 1.970 120.669 118.700 -0.002 0.000 2.725 117 N HA -0.237 4.501 4.740 -0.003 0.000 0.251 117 N C -0.467 175.038 175.510 -0.009 0.000 1.031 117 N CA 0.585 53.639 53.050 0.008 0.000 0.720 117 N CB -1.083 37.416 38.487 0.021 0.000 0.930 117 N HN 0.476 nan 8.380 nan 0.000 0.543 118 L N 1.070 122.270 121.223 -0.038 0.000 2.506 118 L HA 0.053 4.392 4.340 -0.003 0.000 0.281 118 L C 1.030 177.919 176.870 0.031 0.000 1.228 118 L CA 0.453 55.292 54.840 -0.000 0.000 0.850 118 L CB 0.457 42.487 42.059 -0.049 0.000 1.110 118 L HN 0.099 nan 8.230 nan 0.000 0.496 119 D N 2.089 122.544 120.400 0.092 0.000 2.671 119 D HA -0.043 4.596 4.640 -0.003 0.000 0.228 119 D C 1.411 177.684 176.300 -0.045 0.000 1.102 119 D CA 0.704 54.706 54.000 0.004 0.000 1.044 119 D CB 0.258 41.033 40.800 -0.042 0.000 1.113 119 D HN 0.803 nan 8.370 nan 0.000 0.480 120 T N 0.175 114.709 114.554 -0.032 0.000 2.685 120 T HA -0.320 4.029 4.350 -0.003 0.000 0.268 120 T C 1.800 176.448 174.700 -0.086 0.000 1.034 120 T CA 1.290 63.359 62.100 -0.051 0.000 1.149 120 T CB -0.094 68.735 68.868 -0.065 0.000 0.860 120 T HN 0.116 nan 8.240 nan 0.000 0.449 121 K N 1.293 121.632 120.400 -0.101 0.000 2.442 121 K HA 0.075 4.394 4.320 -0.003 0.000 0.198 121 K C 2.099 178.604 176.600 -0.160 0.000 1.044 121 K CA 1.205 57.428 56.287 -0.108 0.000 0.948 121 K CB -0.174 32.271 32.500 -0.092 0.000 0.762 121 K HN 0.591 nan 8.250 nan 0.000 0.472 122 K N -1.907 118.333 120.400 -0.267 0.000 2.424 122 K HA 0.078 4.396 4.320 -0.003 0.000 0.198 122 K C 0.191 176.501 176.600 -0.484 0.000 1.190 122 K CA 0.165 56.180 56.287 -0.454 0.000 0.935 122 K CB 0.443 32.505 32.500 -0.731 0.000 1.087 122 K HN 0.037 nan 8.250 nan 0.000 0.524 123 Y N -0.591 119.684 120.300 -0.042 0.000 2.612 123 Y HA 0.295 4.843 4.550 -0.003 0.000 0.250 123 Y C 0.240 176.109 175.900 -0.053 0.000 1.175 123 Y CA -0.927 57.146 58.100 -0.046 0.000 1.205 123 Y CB 0.162 38.587 38.460 -0.058 0.000 1.201 123 Y HN -0.043 nan 8.280 nan 0.000 0.532 124 c N 0.000 118.625 118.600 0.041 0.000 2.653 124 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 124 c CA 0.000 56.334 56.329 0.008 0.000 1.963 124 c CB 0.000 42.479 42.510 -0.052 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568