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_B 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 0.000 177.505 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.901 52.037 -0.226 0.000 0.836 1 A CB 0.000 18.795 19.000 -0.342 0.000 0.831 2 L N 0.925 122.244 121.223 0.160 0.000 2.081 2 L HA -0.156 4.184 4.340 0.000 0.000 0.212 2 L C 2.653 179.658 176.870 0.225 0.000 1.080 2 L CA 2.803 57.809 54.840 0.276 0.000 0.754 2 L CB -0.983 41.253 42.059 0.295 0.000 0.893 2 L HN 0.941 nan 8.230 nan 0.000 0.433 3 W N -0.728 120.654 121.300 0.136 0.000 2.402 3 W HA -0.155 4.505 4.660 0.000 0.000 0.286 3 W C 1.825 178.400 176.519 0.093 0.000 1.221 3 W CA 0.621 58.024 57.345 0.097 0.000 1.257 3 W CB -1.238 28.264 29.460 0.070 0.000 1.120 3 W HN 0.309 nan 8.180 nan 0.000 0.551 4 Q N 0.035 119.522 119.800 -0.521 0.000 2.083 4 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 4 Q C 2.242 178.151 176.000 -0.151 0.000 0.969 4 Q CA 1.726 57.240 55.803 -0.481 0.000 0.838 4 Q CB -0.704 27.502 28.738 -0.886 0.000 0.900 4 Q HN 0.176 nan 8.270 nan 0.000 0.436 5 F N 1.786 121.643 119.950 -0.155 0.000 2.134 5 F HA -0.168 4.359 4.527 0.000 0.000 0.299 5 F C 1.959 177.740 175.800 -0.032 0.000 1.097 5 F CA 1.332 59.291 58.000 -0.070 0.000 1.264 5 F CB 0.004 39.023 39.000 0.032 0.000 1.001 5 F HN -0.131 nan 8.300 nan 0.000 0.479 6 R N 0.781 121.236 120.500 -0.076 0.000 2.081 6 R HA -0.115 4.225 4.340 0.000 0.000 0.235 6 R C 2.631 178.914 176.300 -0.029 0.000 1.131 6 R CA 1.578 57.622 56.100 -0.094 0.000 0.960 6 R CB -1.458 28.877 30.300 0.059 0.000 0.856 6 R HN 0.468 nan 8.270 nan 0.000 0.436 7 S N 0.033 115.768 115.700 0.059 0.000 2.383 7 S HA -0.122 4.349 4.470 0.000 0.000 0.227 7 S C 2.010 176.650 174.600 0.067 0.000 1.026 7 S CA 1.247 59.520 58.200 0.121 0.000 0.981 7 S CB -0.300 63.059 63.200 0.265 0.000 0.818 7 S HN 0.184 nan 8.310 nan 0.000 0.472 8 M N 0.903 120.470 119.600 -0.056 0.000 2.213 8 M HA 0.039 4.519 4.480 0.000 0.000 0.263 8 M C 2.010 178.269 176.300 -0.069 0.000 1.062 8 M CA 1.335 56.597 55.300 -0.063 0.000 1.105 8 M CB -0.711 31.806 32.600 -0.139 0.000 1.385 8 M HN 0.293 nan 8.290 nan 0.000 0.417 9 I N -0.025 120.455 120.570 -0.150 0.000 2.439 9 I HA -0.240 3.930 4.170 0.000 0.000 0.251 9 I C 2.233 178.340 176.117 -0.017 0.000 1.139 9 I CA 1.159 62.384 61.300 -0.124 0.000 1.438 9 I CB -0.298 37.583 38.000 -0.199 0.000 1.085 9 I HN 0.240 nan 8.210 nan 0.000 0.427 10 K N -0.191 120.211 120.400 0.004 0.000 2.217 10 K HA -0.153 4.168 4.320 0.000 0.000 0.202 10 K C 2.254 178.871 176.600 0.029 0.000 1.051 10 K CA 1.050 57.349 56.287 0.020 0.000 0.952 10 K CB -0.279 32.241 32.500 0.034 0.000 0.736 10 K HN 0.423 nan 8.250 nan 0.000 0.453 11 c N 0.809 119.436 118.600 0.046 0.000 2.473 11 c HA -0.030 4.540 4.570 0.000 0.000 0.279 11 c C 2.842 176.952 174.090 0.033 0.000 1.250 11 c CA 1.405 57.769 56.329 0.059 0.000 1.713 11 c CB -0.728 41.846 42.510 0.106 0.000 2.066 11 c HN 0.528 nan 8.230 nan 0.000 0.474 12 A N -0.274 122.557 122.820 0.018 0.000 2.014 12 A HA 0.214 4.535 4.320 0.000 0.000 0.218 12 A C 1.080 178.673 177.584 0.015 0.000 1.163 12 A CA 1.218 53.260 52.037 0.009 0.000 0.652 12 A CB -0.421 18.571 19.000 -0.014 0.000 0.808 12 A HN 0.695 nan 8.150 nan 0.000 0.449 13 I N 0.665 121.247 120.570 0.020 0.000 2.750 13 I HA 0.225 4.395 4.170 0.000 0.000 0.279 13 I C -2.820 173.297 176.117 0.001 0.000 1.206 13 I CA -2.134 59.182 61.300 0.026 0.000 1.101 13 I CB 1.413 39.458 38.000 0.075 0.000 1.431 13 I HN -0.056 nan 8.210 nan 0.000 0.551 14 P HA 0.048 nan 4.420 nan 0.000 0.265 14 P C 1.122 178.385 177.300 -0.062 0.000 1.187 14 P CA 0.811 63.897 63.100 -0.024 0.000 0.766 14 P CB 0.649 32.342 31.700 -0.013 0.000 0.820 15 G N 1.307 110.050 108.800 -0.096 0.000 2.162 15 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 15 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 15 G C 0.302 175.007 174.900 -0.325 0.000 0.976 15 G CA 0.367 45.361 45.100 -0.177 0.000 0.655 15 G HN 0.847 nan 8.290 nan 0.000 0.533 16 S N -0.161 115.393 115.700 -0.244 0.000 2.617 16 S HA 0.640 5.110 4.470 0.000 0.000 0.269 16 S C -0.080 174.292 174.600 -0.381 0.000 1.292 16 S CA -0.606 57.439 58.200 -0.257 0.000 1.010 16 S CB 1.262 64.459 63.200 -0.007 0.000 0.944 16 S HN 0.325 nan 8.310 nan 0.000 0.536 17 H N 1.537 120.566 119.070 -0.068 0.000 2.418 17 H HA 0.305 4.862 4.556 0.000 0.000 0.238 17 H C -2.100 173.197 175.328 -0.051 0.000 1.403 17 H CA -1.965 54.052 56.048 -0.053 0.000 1.419 17 H CB 0.543 30.256 29.762 -0.082 0.000 1.463 17 H HN 0.473 nan 8.280 nan 0.000 0.515 18 P HA -0.243 nan 4.420 nan 0.000 0.216 18 P C 1.829 179.217 177.300 0.147 0.000 1.167 18 P CA 1.098 64.316 63.100 0.197 0.000 0.933 18 P CB 0.499 32.279 31.700 0.134 0.000 0.793 19 L N -2.048 119.237 121.223 0.103 0.000 2.042 19 L HA -0.192 4.149 4.340 0.000 0.000 0.210 19 L C 2.660 179.558 176.870 0.045 0.000 1.076 19 L CA 1.677 56.566 54.840 0.081 0.000 0.749 19 L CB -0.770 41.329 42.059 0.067 0.000 0.893 19 L HN -0.026 nan 8.230 nan 0.000 0.432 20 M N -1.279 118.333 119.600 0.019 0.000 2.229 20 M HA -0.149 4.331 4.480 0.000 0.000 0.264 20 M C 1.363 177.622 176.300 -0.067 0.000 1.063 20 M CA 1.371 56.661 55.300 -0.017 0.000 1.114 20 M CB -0.569 32.010 32.600 -0.036 0.000 1.387 20 M HN 0.196 nan 8.290 nan 0.000 0.420 21 D N -0.068 120.213 120.400 -0.198 0.000 2.216 21 D HA 0.036 4.677 4.640 0.000 0.000 0.208 21 D C 1.448 177.464 176.300 -0.474 0.000 0.960 21 D CA 1.182 54.902 54.000 -0.467 0.000 0.861 21 D CB 0.065 40.246 40.800 -1.030 0.000 0.985 21 D HN 0.311 nan 8.370 nan 0.000 0.493 22 F N 0.297 120.245 119.950 -0.004 0.000 2.704 22 F HA 0.199 4.726 4.527 0.000 0.000 0.304 22 F C 0.901 176.701 175.800 0.001 0.000 1.094 22 F CA -0.571 57.364 58.000 -0.108 0.000 1.275 22 F CB -0.111 38.691 39.000 -0.329 0.000 1.073 22 F HN -0.229 nan 8.300 nan 0.000 0.586 23 N N 1.266 120.068 118.700 0.170 0.000 2.529 23 N HA 0.007 4.747 4.740 0.000 0.000 0.278 23 N C -0.419 175.173 175.510 0.136 0.000 1.146 23 N CA -0.002 53.135 53.050 0.145 0.000 0.980 23 N CB 0.263 38.811 38.487 0.101 0.000 1.124 23 N HN 0.028 nan 8.380 nan 0.000 0.458 24 N N 1.752 120.524 118.700 0.120 0.000 2.696 24 N HA -0.276 4.464 4.740 0.000 0.000 0.256 24 N C -1.802 173.774 175.510 0.110 0.000 1.031 24 N CA 0.860 53.962 53.050 0.086 0.000 0.730 24 N CB -1.446 37.068 38.487 0.044 0.000 0.894 24 N HN 0.509 nan 8.380 nan 0.000 0.544 25 Y N 0.049 120.353 120.300 0.006 0.000 2.391 25 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 25 Y C 1.083 176.969 175.900 -0.023 0.000 0.965 25 Y CA 0.636 58.720 58.100 -0.026 0.000 1.067 25 Y CB 1.013 39.453 38.460 -0.033 0.000 1.199 25 Y HN 0.480 nan 8.280 nan 0.000 0.450 26 G N 2.895 111.463 108.800 -0.388 0.000 2.578 26 G HA2 -0.335 3.625 3.960 0.000 0.000 0.284 26 G HA3 -0.335 3.625 3.960 0.000 0.000 0.284 26 G C 0.706 175.561 174.900 -0.075 0.000 1.283 26 G CA 0.133 45.093 45.100 -0.234 0.000 0.944 26 G HN 0.946 nan 8.290 nan 0.000 0.558 27 c N -1.255 117.349 118.600 0.007 0.000 2.673 27 c HA 0.406 4.977 4.570 0.000 0.000 0.264 27 c C 1.949 175.883 174.090 -0.259 0.000 1.304 27 c CA 1.296 57.573 56.329 -0.086 0.000 1.727 27 c CB -1.134 41.335 42.510 -0.069 0.000 1.932 27 c HN 0.497 nan 8.230 nan 0.000 0.563 28 Y N -1.398 118.942 120.300 0.067 0.000 2.452 28 Y HA 0.235 4.785 4.550 0.000 0.000 0.262 28 Y C 1.416 177.388 175.900 0.120 0.000 1.089 28 Y CA -0.284 57.870 58.100 0.091 0.000 1.262 28 Y CB -0.171 38.350 38.460 0.102 0.000 1.236 28 Y HN 0.084 nan 8.280 nan 0.000 0.512 29 c N 2.450 121.217 118.600 0.279 0.000 2.383 29 c HA 0.704 5.275 4.570 0.000 0.000 0.350 29 c C 1.058 175.252 174.090 0.173 0.000 1.173 29 c CA 0.157 56.635 56.329 0.248 0.000 1.645 29 c CB -1.483 41.183 42.510 0.260 0.000 2.221 29 c HN 0.709 nan 8.230 nan 0.000 0.528 30 G N 2.046 110.927 108.800 0.134 0.000 2.357 30 G HA2 0.065 4.025 3.960 0.000 0.000 0.289 30 G HA3 0.065 4.025 3.960 0.000 0.000 0.289 30 G C 0.114 175.031 174.900 0.028 0.000 1.302 30 G CA -0.742 44.401 45.100 0.072 0.000 0.936 30 G HN 0.426 nan 8.290 nan 0.000 0.513 31 L N 0.496 121.718 121.223 -0.002 0.000 2.064 31 L HA -0.019 4.321 4.340 0.000 0.000 0.216 31 L C 2.201 179.063 176.870 -0.012 0.000 1.077 31 L CA 2.557 57.385 54.840 -0.020 0.000 0.766 31 L CB -0.567 41.483 42.059 -0.015 0.000 0.890 31 L HN 0.839 nan 8.230 nan 0.000 0.435 32 G N -2.343 106.441 108.800 -0.027 0.000 3.099 32 G HA2 0.575 4.536 3.960 0.000 0.000 0.151 32 G HA3 0.575 4.536 3.960 0.000 0.000 0.151 32 G C -0.649 174.194 174.900 -0.095 0.000 1.265 32 G CA 0.187 45.260 45.100 -0.046 0.000 0.981 32 G HN 0.310 nan 8.290 nan 0.000 0.601 33 G N -1.045 107.614 108.800 -0.235 0.000 2.030 33 G HA2 0.597 4.557 3.960 0.000 0.000 0.309 33 G HA3 0.597 4.557 3.960 0.000 0.000 0.309 33 G C -0.743 173.796 174.900 -0.601 0.000 1.668 33 G CA 0.680 45.368 45.100 -0.687 0.000 0.926 33 G HN 1.640 nan 8.290 nan 0.000 0.652 34 S N 0.701 115.950 115.700 -0.751 0.000 2.615 34 S HA 1.010 5.480 4.470 0.000 0.000 0.269 34 S C 0.493 175.014 174.600 -0.132 0.000 1.161 34 S CA 0.294 58.351 58.200 -0.239 0.000 0.817 34 S CB 1.480 64.602 63.200 -0.129 0.000 1.131 34 S HN 2.832 nan 8.310 nan 0.000 0.467 35 G N 0.359 109.188 108.800 0.050 0.000 2.741 35 G HA2 0.011 3.971 3.960 0.000 0.000 0.222 35 G HA3 0.011 3.971 3.960 0.000 0.000 0.222 35 G C -0.343 174.705 174.900 0.246 0.000 1.364 35 G CA -0.288 44.873 45.100 0.101 0.000 0.866 35 G HN 1.376 nan 8.290 nan 0.000 0.555 36 T N 3.869 118.534 114.554 0.186 0.000 2.806 36 T HA 0.596 4.946 4.350 0.000 0.000 0.290 36 T C -1.849 172.975 174.700 0.207 0.000 0.966 36 T CA -0.343 61.858 62.100 0.167 0.000 1.060 36 T CB 1.429 70.351 68.868 0.091 0.000 0.927 36 T HN 0.588 nan 8.240 nan 0.000 0.485 37 P HA 0.063 nan 4.420 nan 0.000 0.268 37 P C 0.945 178.278 177.300 0.054 0.000 1.205 37 P CA -0.239 62.948 63.100 0.145 0.000 0.771 37 P CB 0.510 32.193 31.700 -0.029 0.000 0.858 38 V N -1.549 118.355 119.914 -0.018 0.000 3.649 38 V HA 0.164 4.285 4.120 0.000 0.000 0.275 38 V C 0.092 176.150 176.094 -0.059 0.000 1.281 38 V CA 0.805 63.023 62.300 -0.137 0.000 1.143 38 V CB -1.021 30.515 31.823 -0.478 0.000 0.892 38 V HN 0.626 nan 8.190 nan 0.000 0.441 39 D N -1.597 118.827 120.400 0.041 0.000 2.738 39 D HA 0.136 4.776 4.640 0.000 0.000 0.308 39 D C 0.874 177.239 176.300 0.108 0.000 1.311 39 D CA 0.155 54.226 54.000 0.118 0.000 0.799 39 D CB 0.382 41.322 40.800 0.234 0.000 1.332 39 D HN 0.006 nan 8.370 nan 0.000 0.441 40 E N 0.344 120.608 120.200 0.106 0.000 2.110 40 E HA -0.139 4.211 4.350 0.000 0.000 0.193 40 E C 1.873 178.535 176.600 0.103 0.000 0.988 40 E CA 0.851 57.302 56.400 0.086 0.000 0.804 40 E CB -0.549 29.196 29.700 0.075 0.000 0.745 40 E HN 0.544 nan 8.360 nan 0.000 0.458 41 L N 0.872 122.163 121.223 0.114 0.000 2.056 41 L HA -0.165 4.176 4.340 0.000 0.000 0.207 41 L C 2.172 179.113 176.870 0.117 0.000 1.078 41 L CA 2.100 56.980 54.840 0.067 0.000 0.749 41 L CB -0.279 41.717 42.059 -0.106 0.000 0.901 41 L HN 0.068 nan 8.230 nan 0.000 0.433 42 D N -0.047 120.469 120.400 0.193 0.000 2.144 42 D HA -0.238 4.402 4.640 0.000 0.000 0.199 42 D C 2.263 178.636 176.300 0.121 0.000 0.984 42 D CA 1.024 55.157 54.000 0.223 0.000 0.834 42 D CB 0.052 40.983 40.800 0.219 0.000 0.955 42 D HN 0.128 nan 8.370 nan 0.000 0.465 43 R N -0.607 119.930 120.500 0.061 0.000 2.120 43 R HA -0.093 4.247 4.340 0.000 0.000 0.234 43 R C 2.281 178.596 176.300 0.025 0.000 1.123 43 R CA 1.302 57.392 56.100 -0.016 0.000 0.975 43 R CB -0.316 29.984 30.300 -0.001 0.000 0.866 43 R HN 0.253 nan 8.270 nan 0.000 0.446 44 c N -0.935 117.737 118.600 0.119 0.000 2.446 44 c HA -0.096 4.474 4.570 0.000 0.000 0.277 44 c C 2.777 176.999 174.090 0.220 0.000 1.275 44 c CA 0.296 56.728 56.329 0.170 0.000 1.727 44 c CB -0.852 41.858 42.510 0.332 0.000 2.010 44 c HN 0.664 nan 8.230 nan 0.000 0.486 45 c N 0.183 118.958 118.600 0.291 0.000 2.457 45 c HA -0.091 4.479 4.570 0.000 0.000 0.278 45 c C 2.689 176.912 174.090 0.222 0.000 1.309 45 c CA 0.981 57.504 56.329 0.324 0.000 1.735 45 c CB -1.359 41.365 42.510 0.358 0.000 1.992 45 c HN 0.670 nan 8.230 nan 0.000 0.493 46 E N 0.819 121.028 120.200 0.016 0.000 2.077 46 E HA -0.202 4.149 4.350 0.000 0.000 0.193 46 E C 1.874 178.434 176.600 -0.066 0.000 0.989 46 E CA 1.706 57.954 56.400 -0.254 0.000 0.800 46 E CB -0.080 29.144 29.700 -0.794 0.000 0.746 46 E HN 0.577 nan 8.360 nan 0.000 0.452 47 T N 0.268 114.810 114.554 -0.019 0.000 2.821 47 T HA -0.173 4.178 4.350 0.000 0.000 0.267 47 T C 1.640 176.378 174.700 0.063 0.000 1.046 47 T CA 1.246 63.353 62.100 0.011 0.000 1.139 47 T CB -0.407 68.463 68.868 0.003 0.000 0.871 47 T HN 0.358 nan 8.240 nan 0.000 0.454 48 H N 1.321 120.392 119.070 0.001 0.000 2.389 48 H HA -0.093 4.464 4.556 0.000 0.000 0.299 48 H C 1.524 176.885 175.328 0.055 0.000 1.081 48 H CA 1.453 57.497 56.048 -0.007 0.000 1.345 48 H CB -0.012 29.696 29.762 -0.090 0.000 1.393 48 H HN 0.228 nan 8.280 nan 0.000 0.520 49 D N 0.270 120.716 120.400 0.076 0.000 2.117 49 D HA -0.134 4.506 4.640 0.000 0.000 0.197 49 D C 1.895 178.246 176.300 0.085 0.000 0.987 49 D CA 1.109 55.154 54.000 0.074 0.000 0.829 49 D CB -0.487 40.432 40.800 0.199 0.000 0.961 49 D HN 0.557 nan 8.370 nan 0.000 0.460 50 N N -0.410 118.335 118.700 0.076 0.000 2.244 50 N HA -0.104 4.637 4.740 0.000 0.000 0.183 50 N C 1.854 177.411 175.510 0.078 0.000 1.016 50 N CA 0.478 53.570 53.050 0.069 0.000 0.866 50 N CB -0.081 38.432 38.487 0.043 0.000 0.980 50 N HN 0.123 nan 8.380 nan 0.000 0.430 51 c N 0.387 119.029 118.600 0.071 0.000 2.413 51 c HA -0.163 4.407 4.570 0.000 0.000 0.276 51 c C 2.269 176.435 174.090 0.126 0.000 1.236 51 c CA 0.817 57.202 56.329 0.094 0.000 1.735 51 c CB -1.233 41.289 42.510 0.020 0.000 2.031 51 c HN 0.454 nan 8.230 nan 0.000 0.474 52 Y N 0.637 120.851 120.300 -0.143 0.000 2.293 52 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 52 Y C 2.691 178.533 175.900 -0.096 0.000 1.137 52 Y CA 1.826 59.834 58.100 -0.153 0.000 1.202 52 Y CB -0.612 37.719 38.460 -0.214 0.000 0.990 52 Y HN 0.346 nan 8.280 nan 0.000 0.537 53 R N 0.406 120.966 120.500 0.101 0.000 2.066 53 R HA -0.148 4.192 4.340 0.000 0.000 0.232 53 R C 1.467 177.754 176.300 -0.023 0.000 1.131 53 R CA 1.907 58.031 56.100 0.040 0.000 0.955 53 R CB -0.217 30.118 30.300 0.059 0.000 0.851 53 R HN 0.233 nan 8.270 nan 0.000 0.432 54 D N 0.578 120.974 120.400 -0.007 0.000 2.178 54 D HA -0.136 4.504 4.640 0.000 0.000 0.201 54 D C 1.699 177.840 176.300 -0.265 0.000 0.980 54 D CA 1.364 55.322 54.000 -0.069 0.000 0.842 54 D CB -0.223 40.594 40.800 0.029 0.000 0.948 54 D HN 0.399 nan 8.370 nan 0.000 0.472 55 A N 1.006 123.647 122.820 -0.298 0.000 1.972 55 A HA -0.191 4.129 4.320 0.000 0.000 0.219 55 A C 2.042 179.390 177.584 -0.394 0.000 1.169 55 A CA 1.293 52.991 52.037 -0.564 0.000 0.635 55 A CB -0.368 18.435 19.000 -0.329 0.000 0.810 55 A HN 0.134 nan 8.150 nan 0.000 0.446 56 K N -0.217 120.037 120.400 -0.244 0.000 2.362 56 K HA -0.061 4.259 4.320 0.000 0.000 0.200 56 K C 1.274 177.779 176.600 -0.158 0.000 1.046 56 K CA 1.309 57.493 56.287 -0.171 0.000 0.952 56 K CB -0.216 32.222 32.500 -0.104 0.000 0.753 56 K HN 0.643 nan 8.250 nan 0.000 0.466 57 N N 0.057 118.648 118.700 -0.182 0.000 2.463 57 N HA 0.020 4.760 4.740 0.000 0.000 0.181 57 N C -0.224 175.175 175.510 -0.185 0.000 1.078 57 N CA -0.114 52.844 53.050 -0.153 0.000 0.902 57 N CB 0.238 38.648 38.487 -0.128 0.000 0.970 57 N HN 0.018 nan 8.380 nan 0.000 0.451 58 L N 1.308 122.370 121.223 -0.267 0.000 2.426 58 L HA 0.019 4.359 4.340 0.000 0.000 0.271 58 L C 0.687 177.458 176.870 -0.166 0.000 1.169 58 L CA -0.036 54.654 54.840 -0.251 0.000 0.836 58 L CB 0.856 42.706 42.059 -0.348 0.000 1.112 58 L HN 0.125 nan 8.230 nan 0.000 0.465 59 D N 0.114 120.439 120.400 -0.125 0.000 2.133 59 D HA -0.190 4.450 4.640 0.000 0.000 0.195 59 D C 1.956 178.204 176.300 -0.086 0.000 0.997 59 D CA 1.696 55.643 54.000 -0.089 0.000 0.840 59 D CB 0.085 40.844 40.800 -0.067 0.000 0.947 59 D HN 0.584 nan 8.370 nan 0.000 0.452 60 S N -0.028 115.616 115.700 -0.094 0.000 2.370 60 S HA -0.215 4.256 4.470 0.000 0.000 0.226 60 S C 2.186 176.736 174.600 -0.084 0.000 1.033 60 S CA 0.937 59.091 58.200 -0.077 0.000 1.011 60 S CB -0.756 62.402 63.200 -0.070 0.000 0.852 60 S HN 0.434 nan 8.310 nan 0.000 0.457 61 c N 1.901 120.428 118.600 -0.122 0.000 2.440 61 c HA 0.005 4.576 4.570 0.000 0.000 0.278 61 c C 2.654 176.689 174.090 -0.092 0.000 1.295 61 c CA 0.439 56.695 56.329 -0.122 0.000 1.738 61 c CB -1.002 41.400 42.510 -0.181 0.000 1.987 61 c HN 0.594 nan 8.230 nan 0.000 0.492 62 K N 1.208 121.555 120.400 -0.089 0.000 2.009 62 K HA -0.166 4.154 4.320 0.000 0.000 0.210 62 K C 1.930 178.502 176.600 -0.046 0.000 1.049 62 K CA 2.053 58.302 56.287 -0.065 0.000 0.929 62 K CB -0.408 32.055 32.500 -0.061 0.000 0.714 62 K HN 0.563 nan 8.250 nan 0.000 0.440 63 V N -1.115 118.774 119.914 -0.042 0.000 2.535 63 V HA -0.054 4.066 4.120 0.000 0.000 0.246 63 V C 1.837 177.917 176.094 -0.024 0.000 1.045 63 V CA 1.178 63.460 62.300 -0.029 0.000 1.058 63 V CB -0.569 31.239 31.823 -0.026 0.000 0.689 63 V HN 0.171 nan 8.190 nan 0.000 0.461 64 L N 0.020 121.226 121.223 -0.028 0.000 2.298 64 L HA 0.275 4.615 4.340 0.000 0.000 0.209 64 L C 0.711 177.571 176.870 -0.017 0.000 1.084 64 L CA 0.319 55.148 54.840 -0.019 0.000 0.816 64 L CB 0.210 42.259 42.059 -0.018 0.000 0.967 64 L HN 0.174 nan 8.230 nan 0.000 0.460 65 V N -0.208 119.688 119.914 -0.031 0.000 2.555 65 V HA 0.141 4.261 4.120 0.000 0.000 0.302 65 V C 0.226 176.302 176.094 -0.030 0.000 1.038 65 V CA -0.382 61.901 62.300 -0.029 0.000 0.887 65 V CB 2.176 33.973 31.823 -0.044 0.000 0.991 65 V HN 0.021 nan 8.190 nan 0.000 0.434 66 D N 3.292 123.684 120.400 -0.012 0.000 2.232 66 D HA 0.024 4.664 4.640 0.000 0.000 0.220 66 D C 0.535 176.833 176.300 -0.003 0.000 0.982 66 D CA 1.044 55.043 54.000 -0.002 0.000 0.892 66 D CB 0.284 41.094 40.800 0.017 0.000 1.040 66 D HN 0.514 nan 8.370 nan 0.000 0.463 67 N N -0.751 117.954 118.700 0.008 0.000 2.491 67 N HA 0.287 5.028 4.740 0.000 0.000 0.274 67 N C -2.288 173.211 175.510 -0.019 0.000 1.023 67 N CA -1.813 51.245 53.050 0.013 0.000 0.902 67 N CB 2.246 40.785 38.487 0.086 0.000 1.267 67 N HN -0.185 nan 8.380 nan 0.000 0.503 68 P HA -0.099 nan 4.420 nan 0.000 0.219 68 P C 0.438 177.707 177.300 -0.053 0.000 1.146 68 P CA 1.282 64.264 63.100 -0.197 0.000 0.808 68 P CB 0.077 31.518 31.700 -0.431 0.000 0.779 69 Y N -1.647 118.789 120.300 0.227 0.000 2.544 69 Y HA 0.063 4.613 4.550 0.000 0.000 0.286 69 Y C 2.319 178.308 175.900 0.149 0.000 1.141 69 Y CA 0.877 59.101 58.100 0.206 0.000 1.299 69 Y CB -1.021 37.539 38.460 0.167 0.000 1.030 69 Y HN -0.059 nan 8.280 nan 0.000 0.543 70 T N -1.454 113.230 114.554 0.217 0.000 2.969 70 T HA 0.033 4.383 4.350 0.000 0.000 0.250 70 T C 0.178 174.950 174.700 0.120 0.000 1.021 70 T CA -0.048 62.162 62.100 0.183 0.000 1.003 70 T CB 0.033 69.003 68.868 0.170 0.000 1.040 70 T HN -0.031 nan 8.240 nan 0.000 0.492 71 E N 3.115 123.355 120.200 0.065 0.000 2.351 71 E HA 0.161 4.512 4.350 0.000 0.000 0.266 71 E C 0.020 176.586 176.600 -0.056 0.000 1.031 71 E CA -0.192 56.225 56.400 0.030 0.000 0.911 71 E CB 0.365 30.078 29.700 0.023 0.000 0.986 71 E HN 0.323 nan 8.360 nan 0.000 0.446 72 S N 4.489 120.154 115.700 -0.058 0.000 2.545 72 S HA 0.486 4.956 4.470 0.000 0.000 0.275 72 S C -0.467 174.035 174.600 -0.163 0.000 1.299 72 S CA -0.592 57.479 58.200 -0.215 0.000 1.048 72 S CB 0.224 63.421 63.200 -0.005 0.000 0.938 72 S HN 0.452 nan 8.310 nan 0.000 0.496 73 Y N 0.472 120.757 120.300 -0.024 0.000 2.773 73 Y HA 0.821 5.371 4.550 0.000 0.000 0.323 73 Y C 0.036 175.974 175.900 0.064 0.000 1.183 73 Y CA -1.731 56.376 58.100 0.011 0.000 1.144 73 Y CB 0.582 39.034 38.460 -0.013 0.000 1.340 73 Y HN 0.623 nan 8.280 nan 0.000 0.531 74 S N 0.647 116.576 115.700 0.382 0.000 2.449 74 S HA 0.722 5.192 4.470 0.000 0.000 0.310 74 S C -1.484 173.328 174.600 0.353 0.000 1.096 74 S CA -0.386 57.975 58.200 0.268 0.000 1.095 74 S CB -0.137 63.142 63.200 0.132 0.000 1.007 74 S HN 0.805 nan 8.310 nan 0.000 0.474 75 Y N 1.051 121.441 120.300 0.151 0.000 2.705 75 Y HA 0.831 5.381 4.550 0.000 0.000 0.332 75 Y C -1.000 174.945 175.900 0.075 0.000 1.221 75 Y CA -1.021 57.142 58.100 0.106 0.000 1.059 75 Y CB 0.736 39.288 38.460 0.152 0.000 1.298 75 Y HN 0.446 nan 8.280 nan 0.000 0.459 76 S N 0.129 115.693 115.700 -0.225 0.000 2.588 76 S HA 0.536 5.006 4.470 0.000 0.000 0.275 76 S C -1.876 172.679 174.600 -0.075 0.000 1.130 76 S CA -0.697 57.293 58.200 -0.350 0.000 0.855 76 S CB 1.682 64.800 63.200 -0.137 0.000 1.116 76 S HN 1.006 nan 8.310 nan 0.000 0.472 77 c N 2.818 121.376 118.600 -0.071 0.000 2.291 77 c HA 0.723 5.293 4.570 0.000 0.000 0.322 77 c C -0.240 173.864 174.090 0.024 0.000 1.205 77 c CA -0.338 56.032 56.329 0.068 0.000 1.495 77 c CB -1.008 41.580 42.510 0.129 0.000 2.127 77 c HN 0.759 nan 8.230 nan 0.000 0.452 78 S N 6.391 122.108 115.700 0.028 0.000 2.474 78 S HA 0.412 4.883 4.470 0.000 0.000 0.320 78 S C 0.332 174.944 174.600 0.019 0.000 1.067 78 S CA -0.386 57.822 58.200 0.015 0.000 1.127 78 S CB 0.487 63.692 63.200 0.008 0.000 0.971 78 S HN 1.049 nan 8.310 nan 0.000 0.472 79 N N 1.994 120.704 118.700 0.018 0.000 3.084 79 N HA -0.235 4.505 4.740 0.000 0.000 0.197 79 N C 0.642 176.166 175.510 0.023 0.000 0.452 79 N CA 1.924 54.984 53.050 0.017 0.000 1.891 79 N CB -0.952 37.541 38.487 0.012 0.000 1.456 79 N HN 0.535 nan 8.380 nan 0.000 0.380 80 T N -0.021 114.546 114.554 0.022 0.000 3.111 80 T HA 0.235 4.585 4.350 0.000 0.000 0.284 80 T C -0.851 173.865 174.700 0.027 0.000 0.983 80 T CA 0.043 62.158 62.100 0.024 0.000 0.900 80 T CB 0.148 69.025 68.868 0.015 0.000 1.132 80 T HN 0.400 nan 8.240 nan 0.000 0.531 81 E N 1.216 121.434 120.200 0.030 0.000 2.179 81 E HA 0.558 4.908 4.350 0.000 0.000 0.275 81 E C -0.979 175.654 176.600 0.055 0.000 0.945 81 E CA -0.604 55.814 56.400 0.030 0.000 0.792 81 E CB 0.838 30.549 29.700 0.018 0.000 1.125 81 E HN 0.227 nan 8.360 nan 0.000 0.397 82 I N 3.297 123.901 120.570 0.058 0.000 2.392 82 I HA 0.352 4.523 4.170 0.000 0.000 0.295 82 I C -0.329 175.839 176.117 0.085 0.000 0.985 82 I CA -0.390 60.977 61.300 0.110 0.000 1.221 82 I CB 2.154 40.205 38.000 0.085 0.000 1.366 82 I HN 0.514 nan 8.210 nan 0.000 0.467 83 T N 4.466 119.096 114.554 0.128 0.000 2.881 83 T HA 0.317 4.667 4.350 0.000 0.000 0.290 83 T C -0.962 173.804 174.700 0.110 0.000 1.000 83 T CA -0.326 61.818 62.100 0.073 0.000 0.978 83 T CB 1.132 70.024 68.868 0.040 0.000 0.997 83 T HN 0.482 nan 8.240 nan 0.000 0.443 84 c N 3.953 122.580 118.600 0.046 0.000 2.347 84 c HA 0.392 4.962 4.570 0.000 0.000 0.353 84 c C 1.011 175.117 174.090 0.027 0.000 1.273 84 c CA -1.049 55.299 56.329 0.032 0.000 1.861 84 c CB -0.441 42.018 42.510 -0.086 0.000 2.420 84 c HN 0.792 nan 8.230 nan 0.000 0.542 85 N N 1.765 120.499 118.700 0.056 0.000 2.411 85 N HA -0.063 4.677 4.740 0.000 0.000 0.261 85 N C 1.325 176.846 175.510 0.018 0.000 1.248 85 N CA 0.444 53.516 53.050 0.037 0.000 0.885 85 N CB 0.979 39.498 38.487 0.054 0.000 1.062 85 N HN 0.856 nan 8.380 nan 0.000 0.471 86 S N 2.943 118.647 115.700 0.007 0.000 2.507 86 S HA -0.062 4.408 4.470 0.000 0.000 0.235 86 S C 1.204 175.808 174.600 0.006 0.000 0.988 86 S CA 0.823 59.023 58.200 -0.000 0.000 0.944 86 S CB 0.103 63.300 63.200 -0.004 0.000 0.762 86 S HN 0.478 nan 8.310 nan 0.000 0.526 87 K N 1.585 121.994 120.400 0.015 0.000 2.417 87 K HA 0.325 4.645 4.320 0.000 0.000 0.196 87 K C -0.118 176.498 176.600 0.027 0.000 1.023 87 K CA -0.251 56.047 56.287 0.018 0.000 1.122 87 K CB -0.213 32.298 32.500 0.019 0.000 0.850 87 K HN 0.528 nan 8.250 nan 0.000 0.521 88 N N 1.472 120.191 118.700 0.032 0.000 2.453 88 N HA -0.036 4.704 4.740 0.000 0.000 0.253 88 N C -0.157 175.370 175.510 0.029 0.000 1.252 88 N CA -0.362 52.714 53.050 0.044 0.000 0.917 88 N CB 0.428 38.941 38.487 0.043 0.000 1.117 88 N HN 0.220 nan 8.380 nan 0.000 0.442 89 N N 0.468 119.187 118.700 0.032 0.000 2.317 89 N HA 0.092 4.832 4.740 0.000 0.000 0.245 89 N C 0.557 176.076 175.510 0.015 0.000 1.294 89 N CA -0.194 52.867 53.050 0.019 0.000 0.924 89 N CB 0.302 38.798 38.487 0.016 0.000 1.186 89 N HN 0.517 nan 8.380 nan 0.000 0.495 90 A N -0.509 122.316 122.820 0.007 0.000 1.972 90 A HA -0.135 4.185 4.320 0.000 0.000 0.219 90 A C 2.401 179.995 177.584 0.016 0.000 1.169 90 A CA 1.413 53.457 52.037 0.013 0.000 0.635 90 A CB -1.249 17.750 19.000 -0.001 0.000 0.810 90 A HN 0.817 nan 8.150 nan 0.000 0.446 91 c N 0.064 118.657 118.600 -0.010 0.000 2.518 91 c HA -0.040 4.530 4.570 0.000 0.000 0.279 91 c C 2.564 176.652 174.090 -0.003 0.000 1.279 91 c CA 1.305 57.615 56.329 -0.032 0.000 1.703 91 c CB -1.231 41.243 42.510 -0.061 0.000 2.072 91 c HN 0.726 nan 8.230 nan 0.000 0.487 92 E N 1.248 121.458 120.200 0.018 0.000 2.130 92 E HA -0.194 4.156 4.350 0.000 0.000 0.196 92 E C 2.274 178.859 176.600 -0.024 0.000 0.998 92 E CA 1.482 57.914 56.400 0.052 0.000 0.806 92 E CB -0.338 29.431 29.700 0.115 0.000 0.738 92 E HN 0.756 nan 8.360 nan 0.000 0.459 93 A N 0.810 123.616 122.820 -0.024 0.000 1.968 93 A HA -0.114 4.206 4.320 0.000 0.000 0.217 93 A C 1.907 179.419 177.584 -0.121 0.000 1.169 93 A CA 0.717 52.707 52.037 -0.078 0.000 0.638 93 A CB -0.542 18.438 19.000 -0.033 0.000 0.812 93 A HN 0.248 nan 8.150 nan 0.000 0.446 94 F N 0.589 120.426 119.950 -0.188 0.000 2.146 94 F HA -0.129 4.399 4.527 0.000 0.000 0.298 94 F C 1.964 177.579 175.800 -0.309 0.000 1.096 94 F CA 1.252 59.122 58.000 -0.217 0.000 1.275 94 F CB -0.001 38.887 39.000 -0.187 0.000 1.008 94 F HN 0.123 nan 8.300 nan 0.000 0.480 95 I N -0.505 119.971 120.570 -0.157 0.000 2.179 95 I HA -0.301 3.869 4.170 0.000 0.000 0.242 95 I C 2.919 178.756 176.117 -0.467 0.000 1.088 95 I CA 0.993 62.086 61.300 -0.344 0.000 1.357 95 I CB -2.065 35.803 38.000 -0.219 0.000 1.051 95 I HN 0.325 nan 8.210 nan 0.000 0.409 96 c N 1.359 119.507 118.600 -0.754 0.000 2.401 96 c HA -0.211 4.360 4.570 0.000 0.000 0.276 96 c C 2.809 176.558 174.090 -0.569 0.000 1.233 96 c CA 1.329 56.976 56.329 -1.136 0.000 1.753 96 c CB -1.260 40.667 42.510 -0.972 0.000 2.029 96 c HN 0.520 nan 8.230 nan 0.000 0.478 97 N N -0.370 118.070 118.700 -0.433 0.000 2.120 97 N HA -0.131 4.609 4.740 0.000 0.000 0.188 97 N C 1.784 177.111 175.510 -0.304 0.000 1.024 97 N CA 1.938 54.773 53.050 -0.357 0.000 0.852 97 N CB -0.318 37.908 38.487 -0.434 0.000 1.003 97 N HN 0.592 nan 8.380 nan 0.000 0.424 98 c N 1.157 119.573 118.600 -0.307 0.000 2.398 98 c HA -0.124 4.446 4.570 0.000 0.000 0.276 98 c C 2.257 176.343 174.090 -0.007 0.000 1.222 98 c CA 0.525 56.767 56.329 -0.146 0.000 1.746 98 c CB -1.005 41.443 42.510 -0.102 0.000 2.039 98 c HN 0.469 nan 8.230 nan 0.000 0.470 99 D N 0.034 120.399 120.400 -0.059 0.000 2.097 99 D HA -0.136 4.504 4.640 0.000 0.000 0.195 99 D C 2.260 178.522 176.300 -0.063 0.000 0.989 99 D CA 1.079 54.999 54.000 -0.133 0.000 0.827 99 D CB -0.583 40.195 40.800 -0.036 0.000 0.966 99 D HN 0.524 nan 8.370 nan 0.000 0.456 100 R N 0.805 121.226 120.500 -0.132 0.000 2.073 100 R HA -0.092 4.248 4.340 0.000 0.000 0.234 100 R C 1.669 177.894 176.300 -0.124 0.000 1.134 100 R CA 1.599 57.627 56.100 -0.121 0.000 0.952 100 R CB -0.196 30.020 30.300 -0.139 0.000 0.850 100 R HN 0.214 nan 8.270 nan 0.000 0.433 101 N N -0.152 118.465 118.700 -0.137 0.000 2.244 101 N HA -0.109 4.631 4.740 0.000 0.000 0.183 101 N C 1.701 177.104 175.510 -0.179 0.000 1.016 101 N CA 0.815 53.784 53.050 -0.135 0.000 0.866 101 N CB -0.055 38.358 38.487 -0.124 0.000 0.980 101 N HN 0.302 nan 8.380 nan 0.000 0.430 102 A N 1.280 123.963 122.820 -0.228 0.000 1.897 102 A HA 0.075 4.395 4.320 0.000 0.000 0.215 102 A C 2.355 179.455 177.584 -0.807 0.000 1.181 102 A CA 1.436 53.177 52.037 -0.493 0.000 0.620 102 A CB -0.799 17.823 19.000 -0.630 0.000 0.821 102 A HN 0.307 nan 8.150 nan 0.000 0.443 103 A N 0.107 122.645 122.820 -0.470 0.000 1.883 103 A HA -0.135 4.185 4.320 0.000 0.000 0.217 103 A C 2.108 179.533 177.584 -0.265 0.000 1.186 103 A CA 1.676 53.465 52.037 -0.413 0.000 0.624 103 A CB -0.686 18.205 19.000 -0.182 0.000 0.822 103 A HN 0.481 nan 8.150 nan 0.000 0.444 104 I N -0.966 119.496 120.570 -0.179 0.000 2.286 104 I HA -0.291 3.879 4.170 0.000 0.000 0.248 104 I C 2.652 178.717 176.117 -0.086 0.000 1.115 104 I CA 1.109 62.348 61.300 -0.101 0.000 1.392 104 I CB -0.347 37.606 38.000 -0.078 0.000 1.065 104 I HN 0.565 nan 8.210 nan 0.000 0.418 105 c N 0.694 119.210 118.600 -0.140 0.000 2.432 105 c HA -0.214 4.356 4.570 0.000 0.000 0.277 105 c C 2.801 176.944 174.090 0.088 0.000 1.249 105 c CA 0.752 57.047 56.329 -0.057 0.000 1.725 105 c CB -1.022 41.438 42.510 -0.083 0.000 2.028 105 c HN 0.440 nan 8.230 nan 0.000 0.477 106 F N 2.149 122.011 119.950 -0.148 0.000 2.171 106 F HA -0.046 4.481 4.527 0.000 0.000 0.300 106 F C 2.856 178.597 175.800 -0.099 0.000 1.090 106 F CA 1.596 59.465 58.000 -0.218 0.000 1.293 106 F CB -1.518 37.145 39.000 -0.561 0.000 1.013 106 F HN 0.403 nan 8.300 nan 0.000 0.486 107 S N -0.527 115.242 115.700 0.115 0.000 2.507 107 S HA -0.126 4.344 4.470 0.000 0.000 0.235 107 S C 1.524 176.167 174.600 0.072 0.000 0.988 107 S CA 0.855 59.102 58.200 0.080 0.000 0.944 107 S CB -0.397 62.824 63.200 0.035 0.000 0.762 107 S HN 0.442 nan 8.310 nan 0.000 0.526 108 K N 0.469 120.912 120.400 0.072 0.000 2.380 108 K HA 0.443 4.763 4.320 0.000 0.000 0.198 108 K C 0.498 177.142 176.600 0.074 0.000 1.070 108 K CA 0.292 56.614 56.287 0.059 0.000 1.040 108 K CB 0.716 33.239 32.500 0.038 0.000 0.903 108 K HN 0.392 nan 8.250 nan 0.000 0.549 109 A N 3.007 125.887 122.820 0.100 0.000 2.340 109 A HA 0.387 4.707 4.320 0.000 0.000 0.268 109 A C -2.432 175.220 177.584 0.114 0.000 1.100 109 A CA -1.203 50.896 52.037 0.102 0.000 0.803 109 A CB -0.064 19.004 19.000 0.114 0.000 1.043 109 A HN -0.086 nan 8.150 nan 0.000 0.488 110 P HA 0.255 nan 4.420 nan 0.000 0.284 110 P C -1.247 176.147 177.300 0.157 0.000 1.253 110 P CA 0.000 63.173 63.100 0.121 0.000 0.800 110 P CB 0.356 32.110 31.700 0.091 0.000 0.961 111 Y N 2.649 122.973 120.300 0.040 0.000 2.350 111 Y HA 0.277 4.828 4.550 0.000 0.000 0.340 111 Y C -0.132 175.820 175.900 0.087 0.000 1.006 111 Y CA -0.120 58.004 58.100 0.040 0.000 1.166 111 Y CB 0.460 38.911 38.460 -0.016 0.000 1.168 111 Y HN 0.321 nan 8.280 nan 0.000 0.502 112 N N 5.978 124.627 118.700 -0.085 0.000 2.546 112 N HA 0.190 4.930 4.740 0.000 0.000 0.238 112 N C 0.364 175.741 175.510 -0.221 0.000 0.984 112 N CA -0.558 52.411 53.050 -0.135 0.000 0.935 112 N CB 1.154 39.448 38.487 -0.323 0.000 1.122 112 N HN 0.598 nan 8.380 nan 0.000 0.510 113 K N 1.069 121.462 120.400 -0.012 0.000 2.173 113 K HA -0.244 4.076 4.320 0.000 0.000 0.207 113 K C 0.875 177.405 176.600 -0.115 0.000 1.046 113 K CA 1.390 57.702 56.287 0.042 0.000 0.929 113 K CB 0.078 32.663 32.500 0.142 0.000 0.720 113 K HN 0.516 nan 8.250 nan 0.000 0.453 114 E N -0.258 119.805 120.200 -0.228 0.000 2.268 114 E HA -0.146 4.204 4.350 0.000 0.000 0.195 114 E C 1.073 177.511 176.600 -0.270 0.000 0.995 114 E CA 1.295 57.543 56.400 -0.254 0.000 0.836 114 E CB -0.461 29.060 29.700 -0.299 0.000 0.763 114 E HN 0.564 nan 8.360 nan 0.000 0.491 115 H N -0.534 118.272 119.070 -0.439 0.000 2.548 115 H HA 0.166 4.722 4.556 0.000 0.000 0.265 115 H C 0.338 175.137 175.328 -0.881 0.000 0.969 115 H CA -0.353 55.270 56.048 -0.709 0.000 1.155 115 H CB 0.436 29.648 29.762 -0.918 0.000 1.394 115 H HN -0.143 nan 8.280 nan 0.000 0.570 116 K N 1.743 121.843 120.400 -0.499 0.000 2.339 116 K HA -0.025 4.296 4.320 0.000 0.000 0.286 116 K C -0.074 176.432 176.600 -0.156 0.000 1.050 116 K CA -0.147 55.983 56.287 -0.261 0.000 0.956 116 K CB 0.001 32.499 32.500 -0.002 0.000 0.990 116 K HN 0.187 nan 8.250 nan 0.000 0.475 117 N N 1.948 120.580 118.700 -0.112 0.000 2.758 117 N HA -0.242 4.498 4.740 0.000 0.000 0.248 117 N C -0.815 174.634 175.510 -0.102 0.000 1.076 117 N CA 0.531 53.537 53.050 -0.073 0.000 0.696 117 N CB -1.352 37.112 38.487 -0.038 0.000 0.979 117 N HN 0.460 nan 8.380 nan 0.000 0.550 118 L N 1.041 122.166 121.223 -0.163 0.000 2.417 118 L HA 0.235 4.575 4.340 0.000 0.000 0.268 118 L C 0.793 177.621 176.870 -0.071 0.000 1.158 118 L CA 0.096 54.816 54.840 -0.199 0.000 0.819 118 L CB 0.607 42.462 42.059 -0.339 0.000 1.112 118 L HN 0.083 nan 8.230 nan 0.000 0.458 119 D N 1.895 122.323 120.400 0.045 0.000 2.338 119 D HA -0.025 4.615 4.640 0.000 0.000 0.255 119 D C 0.836 177.227 176.300 0.151 0.000 1.237 119 D CA 0.478 54.550 54.000 0.121 0.000 0.883 119 D CB 1.205 42.114 40.800 0.181 0.000 1.087 119 D HN 0.777 nan 8.370 nan 0.000 0.485 120 T N 1.607 116.193 114.554 0.053 0.000 3.072 120 T HA -0.053 4.297 4.350 0.000 0.000 0.266 120 T C 1.405 176.116 174.700 0.017 0.000 1.127 120 T CA 0.626 62.742 62.100 0.026 0.000 1.107 120 T CB 0.255 69.108 68.868 -0.026 0.000 0.910 120 T HN 0.142 nan 8.240 nan 0.000 0.513 121 K N 1.129 121.539 120.400 0.017 0.000 2.202 121 K HA 0.306 4.626 4.320 0.000 0.000 0.201 121 K C 2.225 178.807 176.600 -0.030 0.000 1.051 121 K CA 0.722 57.003 56.287 -0.009 0.000 0.977 121 K CB -0.109 32.384 32.500 -0.012 0.000 0.792 121 K HN 0.402 nan 8.250 nan 0.000 0.469 122 K N -0.539 119.845 120.400 -0.026 0.000 1.991 122 K HA -0.071 4.249 4.320 0.000 0.000 0.207 122 K C 1.142 177.588 176.600 -0.257 0.000 1.045 122 K CA 1.415 57.600 56.287 -0.170 0.000 0.937 122 K CB -0.091 32.276 32.500 -0.220 0.000 0.720 122 K HN 0.072 nan 8.250 nan 0.000 0.438 123 Y N -0.105 120.170 120.300 -0.043 0.000 2.466 123 Y HA 0.183 4.733 4.550 0.000 0.000 0.272 123 Y C 0.510 176.382 175.900 -0.048 0.000 1.169 123 Y CA -0.758 57.314 58.100 -0.046 0.000 1.285 123 Y CB 0.182 38.604 38.460 -0.064 0.000 1.078 123 Y HN 0.061 nan 8.280 nan 0.000 0.523 124 c N 0.000 118.643 118.600 0.072 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.342 56.329 0.022 0.000 1.963 124 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568