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 3bx4_1_B DATA FIRST_RESID 2 DATA SEQUENCE cPSGWSSYEG HcYKPFNEPK NWADAERFcK LQPKHSHLVS FQSAEEADFV DATA SEQUENCE VKLTRPRLKA NLVWMGLSNI WHGCNWQWSD GARLNYKDWQ EQSEcLAFRG DATA SEQUENCE VHTEWLNMDc SSTCSFVcKF KA 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.185 174.090 0.158 0.000 1.270 2 c CA 0.000 56.400 56.329 0.118 0.000 1.963 2 c CB 0.000 42.614 42.510 0.173 0.000 2.134 3 P HA 0.328 nan 4.420 nan 0.000 0.274 3 P C -0.297 177.172 177.300 0.283 0.000 1.256 3 P CA 0.019 63.218 63.100 0.165 0.000 0.795 3 P CB 0.446 32.190 31.700 0.072 0.000 1.038 4 S N -0.589 115.248 115.700 0.229 0.000 2.552 4 S HA 0.321 4.791 4.470 0.000 0.000 0.289 4 S C 1.461 176.257 174.600 0.326 0.000 1.304 4 S CA 0.926 59.258 58.200 0.220 0.000 1.063 4 S CB -0.320 62.971 63.200 0.151 0.000 0.848 4 S HN 0.977 nan 8.310 nan 0.000 0.499 5 G N 1.690 110.620 108.800 0.217 0.000 2.205 5 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 5 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 5 G C -0.281 174.626 174.900 0.011 0.000 0.980 5 G CA 0.024 45.182 45.100 0.097 0.000 0.632 5 G HN 0.593 nan 8.290 nan 0.000 0.533 6 W N 0.724 122.086 121.300 0.104 0.000 2.639 6 W HA 0.766 5.426 4.660 -0.000 0.000 0.347 6 W C 0.239 176.844 176.519 0.142 0.000 1.067 6 W CA -0.476 56.951 57.345 0.138 0.000 1.218 6 W CB 1.860 31.433 29.460 0.190 0.000 1.393 6 W HN 0.122 nan 8.180 nan 0.000 0.557 7 S N 0.944 116.897 115.700 0.421 0.000 2.513 7 S HA 0.513 4.983 4.470 0.000 0.000 0.299 7 S C -0.679 174.217 174.600 0.494 0.000 1.087 7 S CA -0.758 57.678 58.200 0.394 0.000 1.012 7 S CB 1.801 65.216 63.200 0.359 0.000 1.044 7 S HN 0.325 nan 8.310 nan 0.000 0.485 8 S N 1.869 117.779 115.700 0.350 0.000 2.541 8 S HA 0.693 5.163 4.470 0.000 0.000 0.283 8 S C -1.506 173.135 174.600 0.068 0.000 1.196 8 S CA -0.385 57.950 58.200 0.225 0.000 1.062 8 S CB 0.460 63.729 63.200 0.115 0.000 1.009 8 S HN 0.658 nan 8.310 nan 0.000 0.502 9 Y N 2.525 122.754 120.300 -0.119 0.000 2.348 9 Y HA 0.270 4.820 4.550 0.000 0.000 0.321 9 Y C -0.385 175.474 175.900 -0.068 0.000 1.163 9 Y CA -0.476 57.363 58.100 -0.435 0.000 1.070 9 Y CB 0.825 38.367 38.460 -1.530 0.000 1.250 9 Y HN 0.932 nan 8.280 nan 0.000 0.425 10 E N 4.454 124.269 120.200 -0.642 0.000 2.199 10 E HA -0.269 4.082 4.350 0.000 0.000 0.208 10 E C 1.038 177.625 176.600 -0.021 0.000 1.310 10 E CA 1.199 57.359 56.400 -0.400 0.000 0.709 10 E CB -1.280 28.069 29.700 -0.586 0.000 1.127 10 E HN 1.351 nan 8.360 nan 0.000 0.354 11 G N -0.188 108.583 108.800 -0.049 0.000 2.162 11 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 11 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 11 G C -0.094 174.661 174.900 -0.241 0.000 0.976 11 G CA 0.868 45.911 45.100 -0.094 0.000 0.655 11 G HN 0.555 nan 8.290 nan 0.000 0.533 12 H N -1.511 117.524 119.070 -0.058 0.000 2.834 12 H HA 0.757 5.313 4.556 0.000 0.000 0.369 12 H C -0.255 174.938 175.328 -0.226 0.000 1.174 12 H CA -0.249 55.684 56.048 -0.192 0.000 1.165 12 H CB 1.809 31.454 29.762 -0.194 0.000 1.820 12 H HN 0.304 nan 8.280 nan 0.000 0.558 13 c N 2.051 120.346 118.600 -0.509 0.000 2.498 13 c HA 0.558 5.128 4.570 0.000 0.000 0.316 13 c C -1.141 172.827 174.090 -0.202 0.000 1.209 13 c CA -0.855 55.254 56.329 -0.366 0.000 1.518 13 c CB -0.541 41.375 42.510 -0.991 0.000 2.147 13 c HN 0.670 nan 8.230 nan 0.000 0.483 14 Y N 0.955 121.509 120.300 0.424 0.000 2.512 14 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 14 Y C -0.037 175.931 175.900 0.114 0.000 0.990 14 Y CA -0.792 57.548 58.100 0.400 0.000 1.033 14 Y CB 1.622 40.305 38.460 0.372 0.000 1.259 14 Y HN 0.569 nan 8.280 nan 0.000 0.461 15 K N 4.124 124.464 120.400 -0.099 0.000 2.565 15 K HA 0.455 4.775 4.320 0.000 0.000 0.251 15 K C -3.381 172.884 176.600 -0.559 0.000 0.956 15 K CA -1.966 53.939 56.287 -0.636 0.000 0.809 15 K CB 2.399 33.883 32.500 -1.693 0.000 1.267 15 K HN 0.248 nan 8.250 nan 0.000 0.438 16 P HA 0.366 nan 4.420 nan 0.000 0.284 16 P C -1.187 175.526 177.300 -0.978 0.000 1.258 16 P CA -0.404 62.377 63.100 -0.531 0.000 0.824 16 P CB 0.617 32.110 31.700 -0.344 0.000 1.038 17 F N 0.558 120.130 119.950 -0.630 0.000 2.557 17 F HA 0.362 4.889 4.527 -0.000 0.000 0.316 17 F C 1.392 176.783 175.800 -0.682 0.000 1.141 17 F CA -0.397 57.123 58.000 -0.800 0.000 0.922 17 F CB 1.708 39.800 39.000 -1.514 0.000 1.194 17 F HN 0.287 nan 8.300 nan 0.000 0.443 18 N N 1.026 119.569 118.700 -0.260 0.000 2.336 18 N HA -0.002 4.738 4.740 0.000 0.000 0.189 18 N C -0.511 174.937 175.510 -0.103 0.000 1.113 18 N CA 0.039 52.981 53.050 -0.180 0.000 0.858 18 N CB 0.345 38.746 38.487 -0.143 0.000 0.970 18 N HN 0.573 nan 8.380 nan 0.000 0.471 19 E N 1.698 121.852 120.200 -0.077 0.000 2.217 19 E HA 0.170 4.520 4.350 0.000 0.000 0.279 19 E C -2.387 174.262 176.600 0.082 0.000 1.068 19 E CA -1.692 54.709 56.400 0.002 0.000 0.882 19 E CB 0.969 30.667 29.700 -0.002 0.000 1.039 19 E HN 0.165 nan 8.360 nan 0.000 0.418 20 P HA 0.060 nan 4.420 nan 0.000 0.271 20 P C -0.859 176.498 177.300 0.095 0.000 1.226 20 P CA 0.105 63.246 63.100 0.069 0.000 0.765 20 P CB 0.662 32.376 31.700 0.023 0.000 0.835 21 K N 2.009 122.497 120.400 0.147 0.000 2.482 21 K HA 0.357 4.677 4.320 0.000 0.000 0.257 21 K C -0.120 176.631 176.600 0.251 0.000 0.969 21 K CA -1.053 55.285 56.287 0.085 0.000 0.842 21 K CB 1.515 33.934 32.500 -0.136 0.000 1.359 21 K HN 0.362 nan 8.250 nan 0.000 0.441 22 N N -0.412 118.391 118.700 0.171 0.000 2.317 22 N HA -0.036 4.704 4.740 0.000 0.000 0.245 22 N C 0.609 176.085 175.510 -0.056 0.000 1.294 22 N CA -0.256 52.944 53.050 0.250 0.000 0.924 22 N CB 0.299 38.874 38.487 0.147 0.000 1.186 22 N HN 0.777 nan 8.380 nan 0.000 0.495 23 W N 0.555 121.496 121.300 -0.599 0.000 2.355 23 W HA -0.040 4.620 4.660 0.000 0.000 0.309 23 W C 2.143 178.288 176.519 -0.624 0.000 1.206 23 W CA 2.588 59.192 57.345 -1.235 0.000 1.284 23 W CB -0.519 28.083 29.460 -1.431 0.000 1.145 23 W HN 0.702 nan 8.180 nan 0.000 0.502 24 A N -0.002 122.787 122.820 -0.052 0.000 1.898 24 A HA -0.197 4.123 4.320 0.000 0.000 0.216 24 A C 1.653 179.088 177.584 -0.249 0.000 1.181 24 A CA 2.071 54.083 52.037 -0.042 0.000 0.620 24 A CB -0.957 18.084 19.000 0.068 0.000 0.819 24 A HN 0.295 nan 8.150 nan 0.000 0.442 25 D N 0.074 120.338 120.400 -0.228 0.000 2.144 25 D HA 0.010 4.650 4.640 0.000 0.000 0.200 25 D C 2.224 178.288 176.300 -0.392 0.000 0.978 25 D CA 1.377 55.243 54.000 -0.224 0.000 0.833 25 D CB -0.417 40.298 40.800 -0.141 0.000 0.961 25 D HN 0.405 nan 8.370 nan 0.000 0.470 26 A N 0.917 123.357 122.820 -0.633 0.000 1.877 26 A HA -0.223 4.097 4.320 0.000 0.000 0.216 26 A C 2.154 179.255 177.584 -0.805 0.000 1.186 26 A CA 1.984 53.373 52.037 -1.080 0.000 0.620 26 A CB -0.568 17.736 19.000 -1.159 0.000 0.822 26 A HN 0.178 nan 8.150 nan 0.000 0.443 27 E N 0.083 119.792 120.200 -0.819 0.000 2.077 27 E HA -0.209 4.141 4.350 0.000 0.000 0.193 27 E C 2.148 178.523 176.600 -0.375 0.000 0.989 27 E CA 1.709 57.703 56.400 -0.677 0.000 0.800 27 E CB -0.296 28.797 29.700 -1.010 0.000 0.746 27 E HN 0.555 nan 8.360 nan 0.000 0.452 28 R N -1.058 119.258 120.500 -0.308 0.000 2.081 28 R HA -0.151 4.189 4.340 0.000 0.000 0.235 28 R C 2.310 178.521 176.300 -0.149 0.000 1.131 28 R CA 1.574 57.564 56.100 -0.183 0.000 0.960 28 R CB -0.603 29.619 30.300 -0.129 0.000 0.856 28 R HN 0.336 nan 8.270 nan 0.000 0.436 29 F N 0.601 120.353 119.950 -0.329 0.000 2.126 29 F HA -0.288 4.239 4.527 0.000 0.000 0.299 29 F C 2.177 177.834 175.800 -0.238 0.000 1.096 29 F CA 1.593 59.425 58.000 -0.281 0.000 1.255 29 F CB -0.452 38.328 39.000 -0.367 0.000 0.997 29 F HN 0.089 nan 8.300 nan 0.000 0.479 30 c N 0.717 119.317 118.600 0.001 0.000 2.429 30 c HA -0.175 4.395 4.570 0.000 0.000 0.277 30 c C 2.659 176.603 174.090 -0.243 0.000 1.262 30 c CA 1.352 57.678 56.329 -0.005 0.000 1.733 30 c CB -1.161 41.358 42.510 0.015 0.000 2.010 30 c HN 0.442 nan 8.230 nan 0.000 0.483 31 K N 0.387 120.566 120.400 -0.369 0.000 2.147 31 K HA -0.044 4.276 4.320 0.000 0.000 0.205 31 K C 1.516 177.952 176.600 -0.275 0.000 1.049 31 K CA 1.062 57.029 56.287 -0.534 0.000 0.936 31 K CB -0.151 32.121 32.500 -0.381 0.000 0.722 31 K HN 0.510 nan 8.250 nan 0.000 0.446 32 L N 0.955 122.025 121.223 -0.255 0.000 2.591 32 L HA 0.003 4.343 4.340 0.000 0.000 0.228 32 L C 0.411 177.126 176.870 -0.257 0.000 1.133 32 L CA -0.147 54.558 54.840 -0.225 0.000 0.880 32 L CB -0.002 41.902 42.059 -0.257 0.000 1.033 32 L HN 0.159 nan 8.230 nan 0.000 0.450 33 Q N 0.104 119.745 119.800 -0.266 0.000 2.454 33 Q HA 0.076 4.416 4.340 0.000 0.000 0.247 33 Q C -1.331 174.584 176.000 -0.141 0.000 1.028 33 Q CA -1.423 54.285 55.803 -0.158 0.000 0.910 33 Q CB 0.053 28.831 28.738 0.067 0.000 1.276 33 Q HN -0.099 nan 8.270 nan 0.000 0.489 34 P HA -0.179 nan 4.420 nan 0.000 0.217 34 P C -0.269 176.871 177.300 -0.267 0.000 1.158 34 P CA 1.717 64.726 63.100 -0.151 0.000 0.887 34 P CB 0.295 31.933 31.700 -0.102 0.000 0.792 35 K N 0.320 120.438 120.400 -0.471 0.000 2.262 35 K HA 0.087 4.407 4.320 0.000 0.000 0.282 35 K C 0.144 176.409 176.600 -0.558 0.000 1.066 35 K CA -0.322 55.525 56.287 -0.734 0.000 0.901 35 K CB 0.036 31.576 32.500 -1.599 0.000 1.089 35 K HN 0.313 nan 8.250 nan 0.000 0.476 36 H N 2.588 121.408 119.070 -0.418 0.000 3.157 36 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 36 H C -0.232 174.939 175.328 -0.262 0.000 0.961 36 H CA 0.799 56.671 56.048 -0.293 0.000 1.428 36 H CB 0.489 30.114 29.762 -0.228 0.000 1.459 36 H HN 0.730 nan 8.280 nan 0.000 0.566 37 S N 3.798 119.243 115.700 -0.425 0.000 2.810 37 S HA 0.514 4.984 4.470 0.000 0.000 0.315 37 S C -1.046 173.268 174.600 -0.476 0.000 1.138 37 S CA -0.850 57.243 58.200 -0.178 0.000 0.889 37 S CB 2.574 65.933 63.200 0.265 0.000 1.236 37 S HN 0.815 nan 8.310 nan 0.000 0.548 38 H N -1.214 117.867 119.070 0.017 0.000 2.946 38 H HA 0.538 5.094 4.556 0.000 0.000 0.365 38 H C -0.705 174.638 175.328 0.025 0.000 1.197 38 H CA -0.867 55.155 56.048 -0.044 0.000 1.131 38 H CB 1.053 30.797 29.762 -0.031 0.000 1.849 38 H HN 0.535 nan 8.280 nan 0.000 0.555 39 L N 1.319 122.589 121.223 0.080 0.000 2.529 39 L HA -0.037 4.303 4.340 0.000 0.000 0.287 39 L C 0.395 177.319 176.870 0.090 0.000 1.241 39 L CA 0.062 54.941 54.840 0.065 0.000 0.857 39 L CB 0.311 42.303 42.059 -0.111 0.000 1.113 39 L HN 0.321 nan 8.230 nan 0.000 0.504 40 V N 3.237 123.207 119.914 0.093 0.000 2.763 40 V HA 0.070 4.190 4.120 0.000 0.000 0.306 40 V C 0.472 176.389 176.094 -0.296 0.000 1.059 40 V CA 0.088 62.361 62.300 -0.046 0.000 1.138 40 V CB 1.360 33.173 31.823 -0.017 0.000 0.940 40 V HN 0.904 nan 8.190 nan 0.000 0.489 41 S N 6.459 121.978 115.700 -0.301 0.000 2.532 41 S HA 0.733 5.203 4.470 0.000 0.000 0.301 41 S C -1.001 173.391 174.600 -0.348 0.000 1.083 41 S CA -0.662 57.350 58.200 -0.313 0.000 1.025 41 S CB 1.610 64.750 63.200 -0.100 0.000 1.056 41 S HN 0.496 nan 8.310 nan 0.000 0.494 42 F N 1.212 121.227 119.950 0.108 0.000 2.449 42 F HA 0.435 4.962 4.527 -0.000 0.000 0.342 42 F C 1.220 177.105 175.800 0.141 0.000 1.127 42 F CA -0.714 57.364 58.000 0.132 0.000 0.975 42 F CB 2.150 41.261 39.000 0.186 0.000 1.146 42 F HN 0.511 nan 8.300 nan 0.000 0.444 43 Q N 1.419 121.389 119.800 0.284 0.000 2.282 43 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 43 Q C -0.086 176.014 176.000 0.167 0.000 0.878 43 Q CA 0.108 56.025 55.803 0.188 0.000 0.944 43 Q CB 0.957 29.766 28.738 0.118 0.000 1.100 43 Q HN 0.721 nan 8.270 nan 0.000 0.509 44 S N -2.807 113.005 115.700 0.187 0.000 2.611 44 S HA 0.629 5.099 4.470 0.000 0.000 0.268 44 S C 0.444 175.086 174.600 0.070 0.000 1.156 44 S CA -0.273 57.996 58.200 0.115 0.000 0.817 44 S CB 0.943 64.210 63.200 0.112 0.000 1.122 44 S HN -0.039 nan 8.310 nan 0.000 0.466 45 A N 0.810 123.638 122.820 0.012 0.000 1.933 45 A HA 0.010 4.330 4.320 0.000 0.000 0.218 45 A C 1.774 179.328 177.584 -0.051 0.000 1.175 45 A CA 1.993 54.000 52.037 -0.049 0.000 0.628 45 A CB -1.254 17.716 19.000 -0.050 0.000 0.814 45 A HN 0.893 nan 8.150 nan 0.000 0.444 46 E N -0.282 119.923 120.200 0.009 0.000 2.085 46 E HA -0.207 4.143 4.350 0.000 0.000 0.194 46 E C 1.968 178.531 176.600 -0.062 0.000 0.994 46 E CA 1.475 57.893 56.400 0.030 0.000 0.801 46 E CB -0.182 29.598 29.700 0.134 0.000 0.743 46 E HN 0.818 nan 8.360 nan 0.000 0.453 47 E N 0.093 120.287 120.200 -0.010 0.000 2.072 47 E HA -0.189 4.161 4.350 0.000 0.000 0.191 47 E C 1.981 178.519 176.600 -0.103 0.000 0.985 47 E CA 0.975 57.296 56.400 -0.133 0.000 0.801 47 E CB -0.101 29.713 29.700 0.190 0.000 0.750 47 E HN 0.261 nan 8.360 nan 0.000 0.452 48 A N 1.257 123.976 122.820 -0.168 0.000 1.933 48 A HA -0.210 4.110 4.320 0.000 0.000 0.218 48 A C 1.779 179.146 177.584 -0.361 0.000 1.175 48 A CA 1.826 53.528 52.037 -0.559 0.000 0.628 48 A CB -0.456 18.072 19.000 -0.787 0.000 0.814 48 A HN 0.281 nan 8.150 nan 0.000 0.444 49 D N -1.057 119.204 120.400 -0.231 0.000 2.117 49 D HA -0.126 4.514 4.640 0.000 0.000 0.198 49 D C 1.625 177.812 176.300 -0.188 0.000 0.982 49 D CA 1.234 55.129 54.000 -0.175 0.000 0.828 49 D CB -0.491 40.247 40.800 -0.104 0.000 0.967 49 D HN 0.520 nan 8.370 nan 0.000 0.464 50 F N 1.578 121.295 119.950 -0.388 0.000 2.095 50 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 50 F C 2.173 177.760 175.800 -0.356 0.000 1.104 50 F CA 1.244 58.967 58.000 -0.462 0.000 1.232 50 F CB -0.197 38.225 39.000 -0.964 0.000 0.987 50 F HN -0.214 nan 8.300 nan 0.000 0.475 51 V N -0.248 119.435 119.914 -0.386 0.000 2.343 51 V HA -0.283 3.837 4.120 0.000 0.000 0.247 51 V C 2.360 178.332 176.094 -0.204 0.000 1.051 51 V CA 1.620 63.745 62.300 -0.292 0.000 1.036 51 V CB -0.670 31.218 31.823 0.108 0.000 0.654 51 V HN 0.326 nan 8.190 nan 0.000 0.451 52 V N -0.367 119.443 119.914 -0.173 0.000 2.515 52 V HA -0.236 3.884 4.120 0.000 0.000 0.250 52 V C 2.453 178.447 176.094 -0.167 0.000 1.058 52 V CA 1.768 64.022 62.300 -0.077 0.000 1.064 52 V CB -0.645 31.126 31.823 -0.087 0.000 0.675 52 V HN 0.547 nan 8.190 nan 0.000 0.461 53 K N -0.428 119.812 120.400 -0.267 0.000 2.063 53 K HA -0.209 4.111 4.320 0.000 0.000 0.208 53 K C 2.086 178.499 176.600 -0.311 0.000 1.048 53 K CA 1.451 57.572 56.287 -0.276 0.000 0.928 53 K CB -0.352 31.965 32.500 -0.306 0.000 0.713 53 K HN 0.280 nan 8.250 nan 0.000 0.442 54 L N 1.165 122.118 121.223 -0.451 0.000 2.141 54 L HA -0.143 4.197 4.340 0.000 0.000 0.209 54 L C 2.305 179.037 176.870 -0.229 0.000 1.094 54 L CA 1.900 56.506 54.840 -0.391 0.000 0.763 54 L CB -0.554 41.186 42.059 -0.531 0.000 0.908 54 L HN 0.289 nan 8.230 nan 0.000 0.437 55 T N -4.361 110.099 114.554 -0.156 0.000 2.976 55 T HA -0.056 4.294 4.350 0.000 0.000 0.257 55 T C 2.068 176.697 174.700 -0.119 0.000 1.051 55 T CA 0.435 62.471 62.100 -0.106 0.000 1.141 55 T CB -0.337 68.528 68.868 -0.005 0.000 0.881 55 T HN 0.206 nan 8.240 nan 0.000 0.461 56 R N 1.869 122.300 120.500 -0.115 0.000 2.113 56 R HA -0.058 4.282 4.340 0.000 0.000 0.244 56 R C -0.485 175.751 176.300 -0.107 0.000 1.142 56 R CA 2.144 58.178 56.100 -0.110 0.000 0.953 56 R CB -1.393 28.836 30.300 -0.118 0.000 0.860 56 R HN 0.398 nan 8.270 nan 0.000 0.438 57 P HA -0.164 nan 4.420 nan 0.000 0.214 57 P C 0.818 178.056 177.300 -0.103 0.000 1.163 57 P CA 1.556 64.594 63.100 -0.103 0.000 0.883 57 P CB 0.065 31.699 31.700 -0.109 0.000 0.788 58 R N -2.154 118.273 120.500 -0.123 0.000 2.250 58 R HA 0.184 4.524 4.340 0.000 0.000 0.194 58 R C 1.743 177.966 176.300 -0.129 0.000 0.927 58 R CA 0.235 56.260 56.100 -0.124 0.000 1.052 58 R CB -0.287 29.927 30.300 -0.143 0.000 1.055 58 R HN 0.133 nan 8.270 nan 0.000 0.537 59 L N 0.612 121.751 121.223 -0.141 0.000 2.249 59 L HA 0.114 4.454 4.340 0.000 0.000 0.207 59 L C 0.690 177.486 176.870 -0.123 0.000 1.090 59 L CA 1.210 55.962 54.840 -0.147 0.000 0.802 59 L CB -0.334 41.620 42.059 -0.176 0.000 0.947 59 L HN -0.028 nan 8.230 nan 0.000 0.453 60 K N -1.538 118.797 120.400 -0.108 0.000 2.311 60 K HA -0.310 4.010 4.320 0.000 0.000 0.220 60 K C 1.025 177.575 176.600 -0.082 0.000 1.535 60 K CA 1.163 57.398 56.287 -0.087 0.000 0.473 60 K CB -1.713 30.742 32.500 -0.075 0.000 0.750 60 K HN 0.135 nan 8.250 nan 0.000 0.752 61 A N 1.146 123.928 122.820 -0.064 0.000 2.251 61 A HA 0.099 4.419 4.320 0.000 0.000 0.209 61 A C 0.135 177.671 177.584 -0.079 0.000 1.187 61 A CA 0.216 52.225 52.037 -0.047 0.000 0.823 61 A CB -0.504 18.484 19.000 -0.019 0.000 0.846 61 A HN 0.400 nan 8.150 nan 0.000 0.486 62 N N 0.888 119.522 118.700 -0.111 0.000 2.345 62 N HA 0.063 4.803 4.740 0.000 0.000 0.243 62 N C -0.072 175.312 175.510 -0.210 0.000 1.246 62 N CA 0.243 53.203 53.050 -0.149 0.000 0.863 62 N CB 0.306 38.697 38.487 -0.160 0.000 1.096 62 N HN 0.140 nan 8.380 nan 0.000 0.446 63 L N 1.577 122.653 121.223 -0.244 0.000 2.417 63 L HA 0.300 4.640 4.340 0.000 0.000 0.268 63 L C 0.103 176.697 176.870 -0.460 0.000 1.158 63 L CA -0.205 54.433 54.840 -0.336 0.000 0.819 63 L CB 0.649 42.501 42.059 -0.344 0.000 1.112 63 L HN 0.177 nan 8.230 nan 0.000 0.458 64 V N 1.675 121.229 119.914 -0.600 0.000 2.577 64 V HA 0.309 4.429 4.120 0.000 0.000 0.303 64 V C -0.528 175.364 176.094 -0.336 0.000 1.042 64 V CA -0.992 60.946 62.300 -0.603 0.000 0.872 64 V CB 1.690 32.859 31.823 -1.091 0.000 0.998 64 V HN 0.684 nan 8.190 nan 0.000 0.423 65 W N 5.334 126.641 121.300 0.012 0.000 2.170 65 W HA 0.557 5.217 4.660 -0.000 0.000 0.336 65 W C 0.531 177.188 176.519 0.229 0.000 1.283 65 W CA -0.570 56.853 57.345 0.128 0.000 1.224 65 W CB 0.836 30.335 29.460 0.066 0.000 1.132 65 W HN 0.594 nan 8.180 nan 0.000 0.571 66 M N 1.100 121.036 119.600 0.559 0.000 2.777 66 M HA 0.723 5.203 4.480 0.000 0.000 0.307 66 M C 0.693 177.173 176.300 0.300 0.000 1.228 66 M CA -0.797 54.666 55.300 0.273 0.000 0.871 66 M CB 1.365 33.989 32.600 0.041 0.000 1.721 66 M HN 0.505 nan 8.290 nan 0.000 0.487 67 G N 1.854 110.736 108.800 0.136 0.000 3.452 67 G HA2 0.444 4.404 3.960 0.000 0.000 0.258 67 G HA3 0.444 4.404 3.960 0.000 0.000 0.258 67 G C -0.481 174.583 174.900 0.274 0.000 1.305 67 G CA -0.330 44.939 45.100 0.282 0.000 1.514 67 G HN 0.499 nan 8.290 nan 0.000 0.593 68 L N 1.774 123.098 121.223 0.169 0.000 2.319 68 L HA 0.511 4.851 4.340 0.000 0.000 0.281 68 L C -0.044 176.549 176.870 -0.463 0.000 1.005 68 L CA -0.606 54.166 54.840 -0.114 0.000 0.828 68 L CB 2.046 44.017 42.059 -0.148 0.000 1.227 68 L HN 0.228 nan 8.230 nan 0.000 0.415 69 S N 1.248 116.522 115.700 -0.710 0.000 2.599 69 S HA 0.477 4.947 4.470 0.000 0.000 0.294 69 S C 0.035 174.254 174.600 -0.634 0.000 1.094 69 S CA -0.800 56.730 58.200 -1.116 0.000 0.931 69 S CB 1.784 63.758 63.200 -2.044 0.000 1.093 69 S HN 0.656 nan 8.310 nan 0.000 0.488 70 N N 0.510 118.875 118.700 -0.559 0.000 2.714 70 N HA -0.156 4.584 4.740 0.000 0.000 0.253 70 N C 0.536 175.868 175.510 -0.296 0.000 1.024 70 N CA 0.819 53.665 53.050 -0.340 0.000 0.726 70 N CB -1.594 36.738 38.487 -0.260 0.000 0.908 70 N HN 0.873 nan 8.380 nan 0.000 0.542 71 I N -4.076 116.210 120.570 -0.474 0.000 2.916 71 I HA -0.007 4.163 4.170 0.000 0.000 0.267 71 I C 1.154 176.873 176.117 -0.663 0.000 1.263 71 I CA 0.738 61.657 61.300 -0.636 0.000 1.471 71 I CB -0.357 37.126 38.000 -0.862 0.000 1.089 71 I HN 0.245 nan 8.210 nan 0.000 0.468 72 W N 0.325 121.634 121.300 0.015 0.000 3.127 72 W HA 0.291 4.951 4.660 0.000 0.000 0.344 72 W C 1.079 177.672 176.519 0.124 0.000 1.151 72 W CA -0.603 56.791 57.345 0.081 0.000 1.765 72 W CB 0.010 29.520 29.460 0.084 0.000 1.085 72 W HN 0.107 nan 8.180 nan 0.000 0.596 73 H N 0.156 119.266 119.070 0.068 0.000 2.467 73 H HA 0.410 4.966 4.556 -0.000 0.000 0.331 73 H C 1.124 176.463 175.328 0.018 0.000 1.120 73 H CA 0.698 56.758 56.048 0.021 0.000 1.270 73 H CB 1.607 31.321 29.762 -0.081 0.000 1.466 73 H HN 0.258 nan 8.280 nan 0.000 0.504 74 G N 3.035 111.508 108.800 -0.546 0.000 2.137 74 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 74 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 74 G C 0.801 175.592 174.900 -0.182 0.000 1.002 74 G CA 0.239 45.126 45.100 -0.355 0.000 0.702 74 G HN 0.668 nan 8.290 nan 0.000 0.515 75 C N 0.063 119.268 119.300 -0.159 0.000 2.697 75 C HA 0.346 4.806 4.460 0.000 0.000 0.267 75 C C 1.439 176.196 174.990 -0.388 0.000 1.278 75 C CA 0.015 58.851 59.018 -0.303 0.000 1.708 75 C CB -1.397 26.026 27.740 -0.528 0.000 1.860 75 C HN 0.884 nan 8.230 nan 0.000 0.589 76 N N 0.390 118.965 118.700 -0.209 0.000 2.696 76 N HA -0.189 4.551 4.740 0.000 0.000 0.256 76 N C -0.732 174.697 175.510 -0.136 0.000 1.031 76 N CA 0.332 53.310 53.050 -0.120 0.000 0.730 76 N CB -1.212 37.211 38.487 -0.106 0.000 0.894 76 N HN 0.700 nan 8.380 nan 0.000 0.544 77 W N 1.022 122.312 121.300 -0.017 0.000 2.264 77 W HA 0.268 4.928 4.660 -0.000 0.000 0.331 77 W C 1.130 177.596 176.519 -0.087 0.000 1.364 77 W CA -0.034 57.303 57.345 -0.013 0.000 1.253 77 W CB 0.514 30.035 29.460 0.102 0.000 1.215 77 W HN 0.224 nan 8.180 nan 0.000 0.561 78 Q N 1.422 121.278 119.800 0.092 0.000 2.501 78 Q HA 0.336 4.676 4.340 0.000 0.000 0.288 78 Q C -1.328 174.640 176.000 -0.053 0.000 1.051 78 Q CA -1.158 54.637 55.803 -0.014 0.000 0.788 78 Q CB 1.859 30.628 28.738 0.052 0.000 1.469 78 Q HN 0.450 nan 8.270 nan 0.000 0.416 79 W N 0.945 122.319 121.300 0.124 0.000 2.272 79 W HA 0.134 4.794 4.660 0.000 0.000 0.318 79 W C 1.457 178.017 176.519 0.069 0.000 1.255 79 W CA -0.115 57.283 57.345 0.089 0.000 1.200 79 W CB 1.073 30.569 29.460 0.061 0.000 1.170 79 W HN 0.807 nan 8.180 nan 0.000 0.549 80 S N -0.094 115.813 115.700 0.344 0.000 2.442 80 S HA -0.262 4.208 4.470 0.000 0.000 0.236 80 S C 1.088 175.781 174.600 0.155 0.000 1.007 80 S CA 1.640 59.960 58.200 0.199 0.000 0.965 80 S CB -0.291 63.006 63.200 0.162 0.000 0.773 80 S HN 0.652 nan 8.310 nan 0.000 0.504 81 D N 0.001 120.503 120.400 0.169 0.000 2.339 81 D HA 0.264 4.904 4.640 0.000 0.000 0.217 81 D C 1.410 177.771 176.300 0.101 0.000 1.050 81 D CA 0.516 54.570 54.000 0.091 0.000 0.856 81 D CB -0.630 40.185 40.800 0.025 0.000 0.922 81 D HN 0.554 nan 8.370 nan 0.000 0.518 82 G N -0.188 108.711 108.800 0.164 0.000 2.179 82 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 82 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 82 G C 0.603 175.598 174.900 0.159 0.000 0.977 82 G CA 0.227 45.415 45.100 0.147 0.000 0.641 82 G HN 0.842 nan 8.290 nan 0.000 0.533 83 A N 0.047 122.969 122.820 0.171 0.000 2.466 83 A HA 0.591 4.911 4.320 0.000 0.000 0.238 83 A C 0.940 178.711 177.584 0.312 0.000 1.074 83 A CA 0.367 52.489 52.037 0.141 0.000 0.774 83 A CB 0.203 19.159 19.000 -0.073 0.000 1.015 83 A HN 0.590 nan 8.150 nan 0.000 0.498 84 R N 0.543 121.178 120.500 0.225 0.000 2.537 84 R HA 0.157 4.497 4.340 0.000 0.000 0.280 84 R C -0.295 176.228 176.300 0.371 0.000 1.058 84 R CA -0.216 56.028 56.100 0.241 0.000 1.057 84 R CB 0.394 30.785 30.300 0.153 0.000 0.973 84 R HN 0.633 nan 8.270 nan 0.000 0.438 85 L N 4.755 126.163 121.223 0.308 0.000 2.466 85 L HA 0.089 4.429 4.340 0.000 0.000 0.248 85 L C 0.066 177.064 176.870 0.214 0.000 1.240 85 L CA -0.036 54.974 54.840 0.284 0.000 1.180 85 L CB -0.115 41.982 42.059 0.062 0.000 1.413 85 L HN 0.689 nan 8.230 nan 0.000 0.406 86 N N 1.379 120.224 118.700 0.241 0.000 2.240 86 N HA -0.095 4.645 4.740 0.000 0.000 0.187 86 N C 0.206 175.837 175.510 0.201 0.000 1.042 86 N CA 0.513 53.675 53.050 0.187 0.000 0.861 86 N CB -0.200 38.387 38.487 0.166 0.000 1.026 86 N HN 0.382 nan 8.380 nan 0.000 0.441 87 Y N 2.719 123.090 120.300 0.118 0.000 2.511 87 Y HA 0.083 4.633 4.550 0.000 0.000 0.332 87 Y C -0.185 175.772 175.900 0.096 0.000 1.177 87 Y CA 0.182 58.337 58.100 0.092 0.000 1.422 87 Y CB 0.342 38.846 38.460 0.073 0.000 1.271 87 Y HN -0.117 nan 8.280 nan 0.000 0.550 88 K N 4.855 124.899 120.400 -0.593 0.000 2.422 88 K HA 0.229 4.549 4.320 0.000 0.000 0.251 88 K C -1.399 174.767 176.600 -0.724 0.000 0.933 88 K CA -0.871 55.128 56.287 -0.479 0.000 0.798 88 K CB 2.067 34.508 32.500 -0.099 0.000 1.238 88 K HN 0.587 nan 8.250 nan 0.000 0.428 89 D N 1.969 122.019 120.400 -0.582 0.000 2.940 89 D HA 0.152 4.792 4.640 0.000 0.000 0.366 89 D C -1.181 174.973 176.300 -0.244 0.000 1.446 89 D CA -0.400 53.370 54.000 -0.384 0.000 0.780 89 D CB 0.155 40.790 40.800 -0.275 0.000 1.206 89 D HN 0.348 nan 8.370 nan 0.000 0.454 90 W N 1.682 122.871 121.300 -0.186 0.000 2.190 90 W HA 0.274 4.934 4.660 0.000 0.000 0.330 90 W C 1.201 177.649 176.519 -0.118 0.000 1.299 90 W CA -0.498 56.743 57.345 -0.173 0.000 1.215 90 W CB 0.539 29.877 29.460 -0.205 0.000 1.147 90 W HN 0.015 nan 8.180 nan 0.000 0.563 91 Q N 2.218 122.140 119.800 0.203 0.000 2.315 91 Q HA -0.068 4.272 4.340 0.000 0.000 0.289 91 Q C -0.321 175.733 176.000 0.091 0.000 1.044 91 Q CA 0.383 56.254 55.803 0.113 0.000 0.920 91 Q CB 0.510 29.303 28.738 0.092 0.000 1.214 91 Q HN 0.430 nan 8.270 nan 0.000 0.392 92 E N 4.096 124.324 120.200 0.046 0.000 1.932 92 E HA 0.086 4.436 4.350 0.000 0.000 0.275 92 E C -0.805 175.801 176.600 0.009 0.000 1.159 92 E CA 0.103 56.511 56.400 0.012 0.000 0.905 92 E CB 0.608 30.311 29.700 0.004 0.000 1.059 92 E HN 0.381 nan 8.360 nan 0.000 0.400 93 Q N 1.322 121.120 119.800 -0.004 0.000 2.391 93 Q HA 0.401 4.741 4.340 0.000 0.000 0.279 93 Q C -1.415 174.580 176.000 -0.009 0.000 1.028 93 Q CA -0.590 55.219 55.803 0.010 0.000 0.836 93 Q CB 2.628 31.392 28.738 0.042 0.000 1.414 93 Q HN 0.388 nan 8.270 nan 0.000 0.397 94 S N 0.966 116.662 115.700 -0.006 0.000 2.536 94 S HA 0.503 4.973 4.470 0.000 0.000 0.287 94 S C -1.463 173.134 174.600 -0.005 0.000 1.101 94 S CA -0.457 57.717 58.200 -0.043 0.000 0.950 94 S CB 1.299 64.427 63.200 -0.121 0.000 1.056 94 S HN 0.511 nan 8.310 nan 0.000 0.481 95 E N 1.656 121.851 120.200 -0.009 0.000 2.221 95 E HA 0.640 4.990 4.350 0.000 0.000 0.268 95 E C -1.119 175.355 176.600 -0.210 0.000 0.933 95 E CA -0.794 55.602 56.400 -0.006 0.000 0.809 95 E CB 1.829 31.634 29.700 0.176 0.000 1.190 95 E HN 0.608 nan 8.360 nan 0.000 0.406 96 c N 1.394 119.922 118.600 -0.121 0.000 3.154 96 c HA 0.545 5.115 4.570 0.000 0.000 0.312 96 c C -0.743 173.415 174.090 0.113 0.000 1.349 96 c CA -0.691 55.478 56.329 -0.266 0.000 1.518 96 c CB 1.009 43.153 42.510 -0.611 0.000 1.934 96 c HN 0.606 nan 8.230 nan 0.000 0.462 97 L N 1.914 123.203 121.223 0.110 0.000 2.325 97 L HA 0.781 5.121 4.340 0.000 0.000 0.278 97 L C 0.253 177.362 176.870 0.399 0.000 1.023 97 L CA 0.132 55.093 54.840 0.203 0.000 0.811 97 L CB 1.300 43.346 42.059 -0.022 0.000 1.249 97 L HN 0.880 nan 8.230 nan 0.000 0.431 98 A N 2.448 125.447 122.820 0.299 0.000 2.532 98 A HA 0.900 5.220 4.320 0.000 0.000 0.290 98 A C -1.299 176.439 177.584 0.257 0.000 1.143 98 A CA -0.459 51.716 52.037 0.230 0.000 0.728 98 A CB 1.652 20.578 19.000 -0.122 0.000 1.317 98 A HN 0.585 nan 8.150 nan 0.000 0.414 99 F N -0.949 119.048 119.950 0.078 0.000 2.603 99 F HA 0.808 5.334 4.527 -0.000 0.000 0.317 99 F C -0.030 175.808 175.800 0.064 0.000 1.066 99 F CA -1.087 56.980 58.000 0.112 0.000 0.941 99 F CB 1.370 40.466 39.000 0.160 0.000 1.291 99 F HN 0.530 nan 8.300 nan 0.000 0.472 100 R N 0.532 121.124 120.500 0.154 0.000 2.490 100 R HA 0.268 4.609 4.340 0.000 0.000 0.278 100 R C 1.137 177.455 176.300 0.030 0.000 1.069 100 R CA 0.197 56.305 56.100 0.013 0.000 1.080 100 R CB 1.350 31.713 30.300 0.105 0.000 1.030 100 R HN 1.132 nan 8.270 nan 0.000 0.491 101 G N 0.917 109.648 108.800 -0.115 0.000 2.625 101 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 101 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 101 G C 0.792 175.694 174.900 0.004 0.000 1.132 101 G CA 0.300 45.353 45.100 -0.080 0.000 0.782 101 G HN 0.384 nan 8.290 nan 0.000 0.538 102 V N -0.578 119.330 119.914 -0.010 0.000 3.605 102 V HA 0.268 4.388 4.120 0.000 0.000 0.284 102 V C 0.354 176.213 176.094 -0.391 0.000 1.386 102 V CA -0.004 62.193 62.300 -0.171 0.000 1.053 102 V CB -0.234 31.464 31.823 -0.208 0.000 0.857 102 V HN 0.310 nan 8.190 nan 0.000 0.436 103 H N -0.285 118.836 119.070 0.085 0.000 2.928 103 H HA 0.319 4.875 4.556 0.000 0.000 0.371 103 H C 0.723 176.118 175.328 0.110 0.000 1.186 103 H CA 0.511 56.599 56.048 0.067 0.000 1.134 103 H CB 2.329 32.125 29.762 0.057 0.000 1.824 103 H HN 0.115 nan 8.280 nan 0.000 0.554 104 T N -1.617 113.030 114.554 0.155 0.000 3.081 104 T HA 0.036 4.386 4.350 0.000 0.000 0.250 104 T C 0.311 175.110 174.700 0.165 0.000 1.100 104 T CA -0.175 61.940 62.100 0.026 0.000 1.038 104 T CB 0.044 68.830 68.868 -0.136 0.000 0.962 104 T HN 0.314 nan 8.240 nan 0.000 0.516 105 E N 1.848 122.166 120.200 0.198 0.000 2.480 105 E HA 0.168 4.518 4.350 0.000 0.000 0.258 105 E C -0.561 176.297 176.600 0.431 0.000 0.984 105 E CA -0.148 56.378 56.400 0.210 0.000 0.930 105 E CB 0.113 29.885 29.700 0.119 0.000 0.936 105 E HN 0.445 nan 8.360 nan 0.000 0.466 106 W N 3.549 124.915 121.300 0.110 0.000 2.170 106 W HA 0.344 5.004 4.660 -0.000 0.000 0.336 106 W C -0.298 176.309 176.519 0.147 0.000 1.283 106 W CA -0.480 56.967 57.345 0.169 0.000 1.224 106 W CB -0.140 29.412 29.460 0.153 0.000 1.132 106 W HN 0.331 nan 8.180 nan 0.000 0.571 107 L N 3.773 125.205 121.223 0.347 0.000 2.410 107 L HA 0.308 4.648 4.340 0.000 0.000 0.270 107 L C 0.171 177.182 176.870 0.235 0.000 0.983 107 L CA -0.983 54.003 54.840 0.242 0.000 0.822 107 L CB 1.401 43.556 42.059 0.160 0.000 1.285 107 L HN 0.350 nan 8.230 nan 0.000 0.409 108 N N 4.234 123.078 118.700 0.241 0.000 2.497 108 N HA 0.411 5.151 4.740 0.000 0.000 0.271 108 N C -1.067 174.580 175.510 0.228 0.000 1.142 108 N CA -0.231 52.967 53.050 0.247 0.000 0.965 108 N CB 1.431 40.121 38.487 0.339 0.000 1.077 108 N HN 0.440 nan 8.380 nan 0.000 0.462 109 M N 0.323 120.075 119.600 0.253 0.000 2.619 109 M HA 0.228 4.708 4.480 0.000 0.000 0.297 109 M C -0.464 176.007 176.300 0.284 0.000 1.229 109 M CA -0.779 54.668 55.300 0.245 0.000 0.860 109 M CB 1.757 34.488 32.600 0.218 0.000 1.741 109 M HN 0.495 nan 8.290 nan 0.000 0.462 110 D N 0.713 121.254 120.400 0.235 0.000 2.493 110 D HA 0.034 4.674 4.640 0.000 0.000 0.240 110 D C 0.612 177.077 176.300 0.275 0.000 1.142 110 D CA 0.111 54.233 54.000 0.202 0.000 0.872 110 D CB 1.071 41.965 40.800 0.157 0.000 1.173 110 D HN 0.635 nan 8.370 nan 0.000 0.467 111 c N 2.229 120.904 118.600 0.125 0.000 2.449 111 c HA -0.079 4.491 4.570 0.000 0.000 0.283 111 c C 2.354 176.527 174.090 0.139 0.000 1.453 111 c CA 0.925 57.279 56.329 0.042 0.000 1.779 111 c CB -1.538 40.873 42.510 -0.165 0.000 1.779 111 c HN 0.675 nan 8.230 nan 0.000 0.546 112 S N -0.411 115.385 115.700 0.161 0.000 2.556 112 S HA 0.083 4.553 4.470 0.000 0.000 0.216 112 S C 0.574 175.297 174.600 0.204 0.000 0.970 112 S CA -0.066 58.224 58.200 0.149 0.000 0.912 112 S CB -0.203 63.049 63.200 0.087 0.000 0.790 112 S HN 0.448 nan 8.310 nan 0.000 0.504 113 S N 2.962 118.830 115.700 0.281 0.000 2.576 113 S HA 0.374 4.844 4.470 0.000 0.000 0.272 113 S C 0.423 175.207 174.600 0.306 0.000 1.352 113 S CA 0.062 58.403 58.200 0.236 0.000 1.021 113 S CB 0.686 63.990 63.200 0.174 0.000 0.887 113 S HN 0.719 nan 8.310 nan 0.000 0.542 114 T N -0.765 113.875 114.554 0.145 0.000 2.794 114 T HA 0.693 5.043 4.350 0.000 0.000 0.280 114 T C -0.363 174.314 174.700 -0.039 0.000 0.987 114 T CA -0.755 61.429 62.100 0.140 0.000 0.993 114 T CB 0.174 69.097 68.868 0.091 0.000 0.939 114 T HN 0.543 nan 8.240 nan 0.000 0.449 115 C N 1.778 121.011 119.300 -0.111 0.000 3.080 115 C HA 0.771 5.231 4.460 0.000 0.000 0.307 115 C C 0.911 175.833 174.990 -0.112 0.000 1.311 115 C CA -0.789 57.983 59.018 -0.411 0.000 1.533 115 C CB 2.070 29.061 27.740 -1.248 0.000 1.970 115 C HN 1.078 nan 8.230 nan 0.000 0.467 116 S N 0.482 116.100 115.700 -0.137 0.000 2.617 116 S HA 0.705 5.175 4.470 0.000 0.000 0.255 116 S C -0.599 174.089 174.600 0.147 0.000 1.318 116 S CA -0.066 58.113 58.200 -0.035 0.000 0.978 116 S CB 0.184 63.279 63.200 -0.175 0.000 0.961 116 S HN 0.696 nan 8.310 nan 0.000 0.582 117 F N -2.683 117.254 119.950 -0.021 0.000 2.773 117 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 117 F C -1.601 174.297 175.800 0.162 0.000 1.160 117 F CA -1.302 56.748 58.000 0.083 0.000 0.920 117 F CB 0.905 39.986 39.000 0.133 0.000 1.323 117 F HN 0.255 nan 8.300 nan 0.000 0.457 118 V N 1.136 121.265 119.914 0.359 0.000 2.656 118 V HA 0.528 4.648 4.120 0.000 0.000 0.307 118 V C -0.601 175.755 176.094 0.437 0.000 1.051 118 V CA -0.724 61.762 62.300 0.310 0.000 0.893 118 V CB 1.677 33.703 31.823 0.338 0.000 0.999 118 V HN 1.109 nan 8.190 nan 0.000 0.426 119 c N 3.756 122.639 118.600 0.471 0.000 2.358 119 c HA 0.790 5.360 4.570 0.000 0.000 0.354 119 c C 0.068 174.451 174.090 0.489 0.000 1.183 119 c CA -0.753 55.881 56.329 0.509 0.000 2.150 119 c CB 1.181 44.108 42.510 0.694 0.000 2.361 119 c HN 0.951 nan 8.230 nan 0.000 0.535 120 K N 1.210 121.860 120.400 0.415 0.000 2.523 120 K HA 0.690 5.010 4.320 0.000 0.000 0.257 120 K C -1.539 175.199 176.600 0.230 0.000 0.932 120 K CA -0.338 56.040 56.287 0.152 0.000 0.812 120 K CB 1.463 33.926 32.500 -0.062 0.000 1.326 120 K HN 0.731 nan 8.250 nan 0.000 0.433 121 F N 0.074 120.032 119.950 0.015 0.000 2.662 121 F HA 0.522 5.049 4.527 -0.000 0.000 0.312 121 F C -1.320 174.471 175.800 -0.014 0.000 1.113 121 F CA -1.160 56.841 58.000 0.001 0.000 0.951 121 F CB 1.191 40.123 39.000 -0.113 0.000 1.344 121 F HN 0.298 nan 8.300 nan 0.000 0.462 122 K N 2.126 122.597 120.400 0.118 0.000 2.258 122 K HA 0.701 5.021 4.320 0.000 0.000 0.284 122 K C 0.006 176.568 176.600 -0.063 0.000 1.051 122 K CA -0.346 55.783 56.287 -0.263 0.000 0.923 122 K CB 1.181 33.544 32.500 -0.228 0.000 1.046 122 K HN 0.965 nan 8.250 nan 0.000 0.474 123 A N 0.000 122.682 122.820 -0.230 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 123 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486