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 2h2r_1_B DATA FIRST_RESID 158 DATA SEQUENCE FVcNTcPEKW INFQRKcYYF GKGTKQWVHA RYAcDDMEGQ LVSIHSPEEQ DATA SEQUENCE DFLTKRASHT GSWIGLRNLD LKGEFIWVDG SHVDYSNWAP GEPTSRSQSE DATA SEQUENCE DcVMMRGSGR WNDAFcDRKL GAWVcDRLAT cTPP 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 158 F HA 0.000 nan 4.527 nan 0.000 0.279 158 F C 0.000 175.781 175.800 -0.031 0.000 0.967 158 F CA 0.000 57.983 58.000 -0.027 0.000 1.383 158 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 159 V N 2.503 122.473 119.914 0.092 0.000 2.432 159 V HA 0.256 4.378 4.120 0.003 0.000 0.275 159 V C -0.217 175.918 176.094 0.068 0.000 1.043 159 V CA -0.282 62.049 62.300 0.052 0.000 0.925 159 V CB 1.300 33.129 31.823 0.009 0.000 0.985 159 V HN 0.890 nan 8.190 nan 0.000 0.466 160 c N 5.665 124.287 118.600 0.037 0.000 2.357 160 c HA 0.422 4.994 4.570 0.003 0.000 0.300 160 c C 0.848 174.929 174.090 -0.015 0.000 1.074 160 c CA -0.813 55.525 56.329 0.015 0.000 1.566 160 c CB -1.120 41.387 42.510 -0.005 0.000 1.791 160 c HN 1.018 nan 8.230 nan 0.000 0.415 161 N N -0.879 117.819 118.700 -0.005 0.000 2.217 161 N HA 0.005 4.747 4.740 0.003 0.000 0.239 161 N C -0.437 175.081 175.510 0.014 0.000 1.330 161 N CA -0.217 52.830 53.050 -0.004 0.000 0.838 161 N CB -0.128 38.355 38.487 -0.007 0.000 1.287 161 N HN 0.322 nan 8.380 nan 0.000 0.498 162 T N 1.051 115.608 114.554 0.006 0.000 2.771 162 T HA 0.504 4.855 4.350 0.003 0.000 0.291 162 T C -0.528 174.166 174.700 -0.010 0.000 0.954 162 T CA -0.077 62.028 62.100 0.008 0.000 1.045 162 T CB 0.678 69.547 68.868 0.002 0.000 0.917 162 T HN 0.251 nan 8.240 nan 0.000 0.484 163 c N 4.925 123.537 118.600 0.019 0.000 2.707 163 c HA 0.678 5.250 4.570 0.003 0.000 0.313 163 c C -1.963 172.135 174.090 0.013 0.000 1.209 163 c CA -1.530 54.802 56.329 0.005 0.000 1.635 163 c CB 1.259 43.851 42.510 0.137 0.000 2.206 163 c HN 0.676 nan 8.230 nan 0.000 0.485 164 P HA 0.174 nan 4.420 nan 0.000 0.272 164 P C -0.432 176.995 177.300 0.210 0.000 1.240 164 P CA -0.239 62.852 63.100 -0.015 0.000 0.791 164 P CB 0.326 31.898 31.700 -0.214 0.000 0.978 165 E N 1.309 121.631 120.200 0.203 0.000 2.465 165 E HA -0.121 4.230 4.350 0.003 0.000 0.260 165 E C 0.063 176.901 176.600 0.396 0.000 0.980 165 E CA 0.190 56.733 56.400 0.239 0.000 0.927 165 E CB 0.007 29.809 29.700 0.169 0.000 0.934 165 E HN 0.283 nan 8.360 nan 0.000 0.459 166 K N 1.544 122.145 120.400 0.335 0.000 3.583 166 K HA -0.187 4.134 4.320 0.003 0.000 0.287 166 K C -1.005 175.801 176.600 0.343 0.000 1.269 166 K CA 1.220 57.688 56.287 0.302 0.000 0.998 166 K CB -1.785 30.903 32.500 0.314 0.000 1.284 166 K HN 0.497 nan 8.250 nan 0.000 0.472 167 W N 1.556 123.012 121.300 0.260 0.000 2.448 167 W HA 0.593 5.254 4.660 0.002 0.000 0.339 167 W C 0.749 177.431 176.519 0.272 0.000 1.124 167 W CA -0.756 56.763 57.345 0.291 0.000 1.262 167 W CB 0.621 30.218 29.460 0.227 0.000 1.251 167 W HN -0.175 nan 8.180 nan 0.000 0.597 168 I N 2.511 123.447 120.570 0.610 0.000 2.433 168 I HA 0.160 4.331 4.170 0.003 0.000 0.292 168 I C 0.025 176.504 176.117 0.604 0.000 1.001 168 I CA -1.279 60.363 61.300 0.569 0.000 1.119 168 I CB 0.909 39.314 38.000 0.674 0.000 1.289 168 I HN 0.482 nan 8.210 nan 0.000 0.438 169 N N 5.389 124.333 118.700 0.407 0.000 2.514 169 N HA 0.276 5.018 4.740 0.003 0.000 0.277 169 N C -1.799 173.826 175.510 0.192 0.000 1.126 169 N CA -0.038 53.182 53.050 0.283 0.000 0.978 169 N CB 1.207 39.789 38.487 0.158 0.000 1.106 169 N HN 0.403 nan 8.380 nan 0.000 0.461 170 F N 3.246 123.135 119.950 -0.101 0.000 2.585 170 F HA 0.224 4.753 4.527 0.002 0.000 0.319 170 F C 0.311 176.041 175.800 -0.116 0.000 1.165 170 F CA -0.105 57.664 58.000 -0.385 0.000 0.949 170 F CB 0.870 39.101 39.000 -1.282 0.000 1.218 170 F HN 0.771 nan 8.300 nan 0.000 0.453 171 Q N 3.104 122.438 119.800 -0.777 0.000 1.548 171 Q HA -0.328 4.013 4.340 0.003 0.000 0.362 171 Q C 0.296 176.158 176.000 -0.229 0.000 0.909 171 Q CA 1.861 57.337 55.803 -0.545 0.000 0.779 171 Q CB -0.621 27.718 28.738 -0.665 0.000 3.939 171 Q HN 0.809 nan 8.270 nan 0.000 0.634 172 R N 1.246 121.652 120.500 -0.158 0.000 2.388 172 R HA 0.239 4.580 4.340 0.003 0.000 0.247 172 R C -0.125 176.125 176.300 -0.082 0.000 0.931 172 R CA 0.132 56.174 56.100 -0.097 0.000 1.082 172 R CB 0.292 30.540 30.300 -0.086 0.000 1.135 172 R HN 0.124 nan 8.270 nan 0.000 0.525 173 K N -0.292 120.071 120.400 -0.061 0.000 2.350 173 K HA 0.489 4.810 4.320 0.003 0.000 0.241 173 K C -0.940 175.610 176.600 -0.084 0.000 0.994 173 K CA -0.794 55.412 56.287 -0.135 0.000 0.839 173 K CB 2.311 34.660 32.500 -0.251 0.000 1.244 173 K HN -0.064 nan 8.250 nan 0.000 0.443 174 c N 1.170 119.659 118.600 -0.185 0.000 2.561 174 c HA 0.594 5.165 4.570 0.003 0.000 0.319 174 c C -1.191 172.955 174.090 0.092 0.000 1.198 174 c CA -0.981 55.405 56.329 0.095 0.000 1.665 174 c CB -0.035 42.519 42.510 0.074 0.000 2.258 174 c HN 0.663 nan 8.230 nan 0.000 0.493 175 Y N 0.209 120.852 120.300 0.571 0.000 2.462 175 Y HA 0.548 5.099 4.550 0.003 0.000 0.346 175 Y C -0.535 175.362 175.900 -0.005 0.000 0.976 175 Y CA -0.734 57.544 58.100 0.297 0.000 1.044 175 Y CB 1.212 39.797 38.460 0.208 0.000 1.230 175 Y HN 0.689 nan 8.280 nan 0.000 0.455 176 Y N 2.902 122.852 120.300 -0.582 0.000 2.331 176 Y HA 0.563 5.115 4.550 0.003 0.000 0.334 176 Y C -1.740 173.673 175.900 -0.811 0.000 0.960 176 Y CA -1.805 55.745 58.100 -0.916 0.000 1.130 176 Y CB 0.743 38.201 38.460 -1.671 0.000 1.164 176 Y HN 0.529 nan 8.280 nan 0.000 0.458 177 F N 5.244 124.670 119.950 -0.874 0.000 2.309 177 F HA 0.465 4.993 4.527 0.002 0.000 0.366 177 F C 0.952 176.118 175.800 -1.056 0.000 1.104 177 F CA -0.624 56.946 58.000 -0.718 0.000 1.179 177 F CB 0.643 39.337 39.000 -0.509 0.000 1.437 177 F HN 0.667 nan 8.300 nan 0.000 0.528 178 G N 2.687 110.810 108.800 -1.129 0.000 2.476 178 G HA2 0.540 4.501 3.960 0.003 0.000 0.269 178 G HA3 0.540 4.501 3.960 0.003 0.000 0.269 178 G C -0.681 173.421 174.900 -1.330 0.000 1.195 178 G CA -0.626 43.477 45.100 -1.661 0.000 0.843 178 G HN 0.447 nan 8.290 nan 0.000 0.545 179 K N -0.099 119.886 120.400 -0.693 0.000 2.426 179 K HA 0.719 5.041 4.320 0.003 0.000 0.251 179 K C -0.229 176.480 176.600 0.181 0.000 0.941 179 K CA -0.372 55.770 56.287 -0.241 0.000 0.808 179 K CB 2.548 34.954 32.500 -0.156 0.000 1.265 179 K HN 1.154 nan 8.250 nan 0.000 0.432 180 G N 0.719 109.688 108.800 0.281 0.000 2.453 180 G HA2 -0.096 3.865 3.960 0.003 0.000 0.665 180 G HA3 -0.096 3.865 3.960 0.003 0.000 0.665 180 G C -0.996 174.152 174.900 0.412 0.000 1.411 180 G CA -1.149 44.157 45.100 0.343 0.000 0.889 180 G HN 0.353 nan 8.290 nan 0.000 0.651 181 T N 2.798 117.511 114.554 0.265 0.000 2.779 181 T HA 0.534 4.885 4.350 0.003 0.000 0.296 181 T C 0.228 175.084 174.700 0.260 0.000 0.938 181 T CA 0.177 62.420 62.100 0.239 0.000 1.119 181 T CB 0.549 69.519 68.868 0.171 0.000 0.891 181 T HN 0.555 nan 8.240 nan 0.000 0.526 182 K N 3.038 123.614 120.400 0.294 0.000 2.523 182 K HA 0.280 4.601 4.320 0.003 0.000 0.257 182 K C -0.393 176.390 176.600 0.306 0.000 0.932 182 K CA -0.876 55.572 56.287 0.268 0.000 0.812 182 K CB 2.763 35.286 32.500 0.039 0.000 1.326 182 K HN 0.562 nan 8.250 nan 0.000 0.433 183 Q N 0.409 120.129 119.800 -0.135 0.000 2.396 183 Q HA 0.023 4.365 4.340 0.003 0.000 0.221 183 Q C 0.667 176.402 176.000 -0.441 0.000 1.025 183 Q CA -0.122 55.541 55.803 -0.235 0.000 0.946 183 Q CB 0.780 29.088 28.738 -0.718 0.000 1.224 183 Q HN 0.668 nan 8.270 nan 0.000 0.539 184 W N 1.247 121.961 121.300 -0.977 0.000 2.335 184 W HA -0.219 4.442 4.660 0.002 0.000 0.311 184 W C 1.748 177.800 176.519 -0.779 0.000 1.213 184 W CA 1.640 58.072 57.345 -1.521 0.000 1.274 184 W CB -0.259 28.259 29.460 -1.571 0.000 1.148 184 W HN 0.463 nan 8.180 nan 0.000 0.498 185 V N 0.477 120.197 119.914 -0.322 0.000 2.667 185 V HA -0.264 3.858 4.120 0.003 0.000 0.252 185 V C 2.199 177.921 176.094 -0.620 0.000 1.065 185 V CA 2.402 64.410 62.300 -0.487 0.000 1.083 185 V CB -0.724 30.945 31.823 -0.256 0.000 0.692 185 V HN 0.298 nan 8.190 nan 0.000 0.468 186 H N 0.015 118.823 119.070 -0.437 0.000 2.319 186 H HA -0.135 4.423 4.556 0.003 0.000 0.299 186 H C 2.358 177.408 175.328 -0.464 0.000 1.092 186 H CA 1.173 57.046 56.048 -0.293 0.000 1.302 186 H CB -0.111 29.547 29.762 -0.172 0.000 1.373 186 H HN 0.550 nan 8.280 nan 0.000 0.497 187 A N 1.377 123.914 122.820 -0.472 0.000 1.902 187 A HA -0.199 4.122 4.320 0.003 0.000 0.217 187 A C 2.309 179.529 177.584 -0.606 0.000 1.181 187 A CA 1.440 53.072 52.037 -0.675 0.000 0.623 187 A CB -0.566 18.154 19.000 -0.467 0.000 0.818 187 A HN 0.311 nan 8.150 nan 0.000 0.443 188 R N -1.405 118.624 120.500 -0.786 0.000 2.083 188 R HA -0.184 4.157 4.340 0.003 0.000 0.237 188 R C 1.957 178.063 176.300 -0.323 0.000 1.137 188 R CA 2.070 57.756 56.100 -0.690 0.000 0.951 188 R CB -0.448 29.271 30.300 -0.969 0.000 0.851 188 R HN 0.720 nan 8.270 nan 0.000 0.434 189 Y N -0.326 119.805 120.300 -0.281 0.000 2.242 189 Y HA -0.147 4.404 4.550 0.003 0.000 0.291 189 Y C 2.527 178.303 175.900 -0.206 0.000 1.137 189 Y CA 0.220 58.204 58.100 -0.193 0.000 1.181 189 Y CB -0.106 38.260 38.460 -0.157 0.000 0.989 189 Y HN 0.280 nan 8.280 nan 0.000 0.527 190 A N -0.449 122.269 122.820 -0.170 0.000 1.902 190 A HA -0.212 4.109 4.320 0.003 0.000 0.217 190 A C 2.220 179.733 177.584 -0.119 0.000 1.181 190 A CA 1.746 53.623 52.037 -0.268 0.000 0.623 190 A CB -1.381 17.173 19.000 -0.744 0.000 0.818 190 A HN 0.584 nan 8.150 nan 0.000 0.443 191 c N -0.522 118.026 118.600 -0.087 0.000 2.446 191 c HA -0.079 4.493 4.570 0.003 0.000 0.277 191 c C 2.363 176.491 174.090 0.063 0.000 1.275 191 c CA 0.942 57.304 56.329 0.055 0.000 1.727 191 c CB -1.204 41.345 42.510 0.066 0.000 2.010 191 c HN 0.599 nan 8.230 nan 0.000 0.486 192 D N 1.068 121.487 120.400 0.030 0.000 2.133 192 D HA -0.124 4.517 4.640 0.003 0.000 0.195 192 D C 1.565 177.883 176.300 0.030 0.000 0.997 192 D CA 1.424 55.449 54.000 0.041 0.000 0.840 192 D CB -0.569 40.268 40.800 0.062 0.000 0.947 192 D HN 0.479 nan 8.370 nan 0.000 0.452 193 D N -0.176 120.233 120.400 0.016 0.000 2.310 193 D HA -0.070 4.572 4.640 0.003 0.000 0.212 193 D C 1.764 178.079 176.300 0.025 0.000 0.965 193 D CA 0.451 54.454 54.000 0.004 0.000 0.879 193 D CB -0.163 40.628 40.800 -0.015 0.000 0.921 193 D HN 0.443 nan 8.370 nan 0.000 0.510 194 M N -1.065 118.571 119.600 0.060 0.000 2.560 194 M HA 0.283 4.765 4.480 0.003 0.000 0.297 194 M C -0.583 175.793 176.300 0.126 0.000 1.201 194 M CA -0.037 55.331 55.300 0.114 0.000 0.973 194 M CB 0.701 33.391 32.600 0.149 0.000 1.401 194 M HN -0.370 nan 8.290 nan 0.000 0.497 195 E N 0.349 120.582 120.200 0.055 0.000 2.513 195 E HA -0.134 4.217 4.350 0.003 0.000 0.257 195 E C 0.122 176.722 176.600 -0.001 0.000 1.098 195 E CA 1.055 57.454 56.400 -0.003 0.000 0.752 195 E CB -2.031 27.629 29.700 -0.066 0.000 1.324 195 E HN 0.881 nan 8.360 nan 0.000 0.403 196 G N -0.732 108.138 108.800 0.116 0.000 3.176 196 G HA2 0.696 4.658 3.960 0.003 0.000 0.272 196 G HA3 0.696 4.658 3.960 0.003 0.000 0.272 196 G C -0.780 174.192 174.900 0.120 0.000 1.349 196 G CA -0.544 44.655 45.100 0.166 0.000 0.953 196 G HN -0.002 nan 8.290 nan 0.000 0.559 197 Q N -0.901 118.976 119.800 0.128 0.000 2.421 197 Q HA 0.418 4.759 4.340 0.003 0.000 0.280 197 Q C -0.809 175.246 176.000 0.092 0.000 1.085 197 Q CA -0.819 55.034 55.803 0.083 0.000 0.807 197 Q CB 3.020 31.804 28.738 0.076 0.000 1.405 197 Q HN 0.398 nan 8.270 nan 0.000 0.419 198 L N 1.342 122.590 121.223 0.042 0.000 2.559 198 L HA 0.020 4.362 4.340 0.003 0.000 0.282 198 L C 0.317 177.275 176.870 0.146 0.000 1.232 198 L CA -0.011 54.871 54.840 0.070 0.000 0.885 198 L CB 0.271 42.309 42.059 -0.035 0.000 1.131 198 L HN 0.409 nan 8.230 nan 0.000 0.498 199 V N 4.333 124.338 119.914 0.152 0.000 2.694 199 V HA -0.016 4.105 4.120 0.003 0.000 0.306 199 V C 0.447 176.576 176.094 0.059 0.000 1.054 199 V CA 0.222 62.595 62.300 0.121 0.000 1.161 199 V CB 1.271 33.187 31.823 0.155 0.000 0.916 199 V HN 0.821 nan 8.190 nan 0.000 0.490 200 S N 7.131 122.726 115.700 -0.174 0.000 2.509 200 S HA 0.695 5.166 4.470 0.003 0.000 0.297 200 S C -0.526 173.527 174.600 -0.913 0.000 1.118 200 S CA -0.456 57.218 58.200 -0.875 0.000 1.074 200 S CB 1.354 64.208 63.200 -0.577 0.000 1.038 200 S HN 0.608 nan 8.310 nan 0.000 0.498 201 I N 2.963 122.594 120.570 -1.565 0.000 2.439 201 I HA 0.364 4.536 4.170 0.003 0.000 0.285 201 I C -0.221 175.602 176.117 -0.490 0.000 1.021 201 I CA -0.437 60.533 61.300 -0.550 0.000 1.091 201 I CB 1.335 39.357 38.000 0.036 0.000 1.242 201 I HN 0.730 nan 8.210 nan 0.000 0.439 202 H N 3.695 122.744 119.070 -0.036 0.000 2.916 202 H HA 0.300 4.857 4.556 0.002 0.000 0.262 202 H C -0.194 175.131 175.328 -0.005 0.000 1.178 202 H CA -0.016 56.071 56.048 0.064 0.000 1.090 202 H CB 1.075 30.836 29.762 -0.002 0.000 1.657 202 H HN 0.657 nan 8.280 nan 0.000 0.601 203 S N -0.498 115.054 115.700 -0.247 0.000 2.567 203 S HA 0.248 4.719 4.470 0.003 0.000 0.270 203 S C -2.534 171.507 174.600 -0.931 0.000 1.152 203 S CA -1.072 56.865 58.200 -0.438 0.000 0.835 203 S CB 3.068 66.212 63.200 -0.094 0.000 1.115 203 S HN -0.214 nan 8.310 nan 0.000 0.459 204 P HA -0.093 nan 4.420 nan 0.000 0.221 204 P C 1.266 178.442 177.300 -0.208 0.000 1.150 204 P CA 1.340 64.179 63.100 -0.436 0.000 0.800 204 P CB -0.027 31.637 31.700 -0.061 0.000 0.787 205 E N 1.100 121.233 120.200 -0.111 0.000 2.107 205 E HA -0.199 4.152 4.350 0.003 0.000 0.191 205 E C 1.996 178.502 176.600 -0.156 0.000 0.982 205 E CA 0.976 57.369 56.400 -0.013 0.000 0.809 205 E CB -0.903 28.903 29.700 0.176 0.000 0.756 205 E HN 0.325 nan 8.360 nan 0.000 0.459 206 E N 0.778 120.939 120.200 -0.065 0.000 2.051 206 E HA -0.263 4.089 4.350 0.003 0.000 0.192 206 E C 2.264 178.773 176.600 -0.152 0.000 0.991 206 E CA 1.444 57.768 56.400 -0.126 0.000 0.799 206 E CB 0.031 29.778 29.700 0.078 0.000 0.748 206 E HN 0.160 nan 8.360 nan 0.000 0.449 207 Q N 1.209 120.931 119.800 -0.130 0.000 2.084 207 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 207 Q C 1.573 177.552 176.000 -0.035 0.000 0.978 207 Q CA 2.326 58.129 55.803 0.001 0.000 0.844 207 Q CB -0.382 28.402 28.738 0.076 0.000 0.898 207 Q HN 0.364 nan 8.270 nan 0.000 0.426 208 D N -1.193 119.151 120.400 -0.094 0.000 2.117 208 D HA -0.191 4.451 4.640 0.003 0.000 0.197 208 D C 1.615 177.824 176.300 -0.151 0.000 0.987 208 D CA 1.237 55.179 54.000 -0.096 0.000 0.829 208 D CB -0.374 40.375 40.800 -0.086 0.000 0.961 208 D HN 0.377 nan 8.370 nan 0.000 0.460 209 F N 0.682 120.373 119.950 -0.432 0.000 2.126 209 F HA -0.138 4.390 4.527 0.002 0.000 0.299 209 F C 1.802 177.421 175.800 -0.303 0.000 1.096 209 F CA 1.365 59.059 58.000 -0.512 0.000 1.255 209 F CB -0.175 38.187 39.000 -1.063 0.000 0.997 209 F HN 0.008 nan 8.300 nan 0.000 0.479 210 L N -0.419 120.659 121.223 -0.243 0.000 2.027 210 L HA -0.211 4.131 4.340 0.003 0.000 0.206 210 L C 2.428 179.213 176.870 -0.142 0.000 1.074 210 L CA 1.797 56.561 54.840 -0.127 0.000 0.745 210 L CB -1.290 40.810 42.059 0.069 0.000 0.898 210 L HN 0.124 nan 8.230 nan 0.000 0.433 211 T N -0.218 114.279 114.554 -0.094 0.000 2.699 211 T HA -0.232 4.120 4.350 0.003 0.000 0.268 211 T C 1.857 176.470 174.700 -0.145 0.000 1.036 211 T CA 1.433 63.492 62.100 -0.069 0.000 1.147 211 T CB -0.172 68.675 68.868 -0.034 0.000 0.862 211 T HN 0.283 nan 8.240 nan 0.000 0.446 212 K N 0.463 120.729 120.400 -0.224 0.000 2.211 212 K HA -0.026 4.295 4.320 0.003 0.000 0.204 212 K C 2.132 178.520 176.600 -0.354 0.000 1.047 212 K CA 1.025 57.160 56.287 -0.254 0.000 0.935 212 K CB -0.043 32.298 32.500 -0.265 0.000 0.728 212 K HN 0.234 nan 8.250 nan 0.000 0.452 213 R N -0.283 119.899 120.500 -0.531 0.000 2.437 213 R HA 0.233 4.574 4.340 0.003 0.000 0.257 213 R C -0.186 175.717 176.300 -0.662 0.000 0.927 213 R CA -0.291 55.320 56.100 -0.815 0.000 1.078 213 R CB 1.068 30.440 30.300 -1.546 0.000 1.161 213 R HN 0.001 nan 8.270 nan 0.000 0.529 214 A N 1.201 123.844 122.820 -0.295 0.000 2.388 214 A HA 0.227 4.548 4.320 0.003 0.000 0.257 214 A C 0.252 177.773 177.584 -0.105 0.000 1.095 214 A CA -0.139 51.846 52.037 -0.087 0.000 0.791 214 A CB 0.772 19.778 19.000 0.010 0.000 1.029 214 A HN 0.167 nan 8.150 nan 0.000 0.489 215 S N 0.492 116.138 115.700 -0.090 0.000 2.552 215 S HA 0.018 4.489 4.470 0.003 0.000 0.289 215 S C 1.059 175.660 174.600 0.002 0.000 1.304 215 S CA -0.298 57.827 58.200 -0.124 0.000 1.063 215 S CB -0.023 63.115 63.200 -0.104 0.000 0.848 215 S HN 0.688 nan 8.310 nan 0.000 0.499 216 H N 2.949 121.974 119.070 -0.074 0.000 2.489 216 H HA -0.006 4.551 4.556 0.003 0.000 0.293 216 H C 2.100 177.401 175.328 -0.045 0.000 1.066 216 H CA 1.870 57.883 56.048 -0.057 0.000 1.305 216 H CB -0.589 29.139 29.762 -0.056 0.000 1.386 216 H HN 0.750 nan 8.280 nan 0.000 0.551 217 T N -2.726 111.866 114.554 0.064 0.000 3.145 217 T HA 0.456 4.807 4.350 0.003 0.000 0.255 217 T C 0.845 175.533 174.700 -0.020 0.000 1.039 217 T CA 0.149 62.261 62.100 0.020 0.000 0.928 217 T CB 0.202 69.076 68.868 0.010 0.000 1.029 217 T HN 0.552 nan 8.240 nan 0.000 0.554 218 G N 0.332 109.119 108.800 -0.022 0.000 2.697 218 G HA2 0.214 4.176 3.960 0.003 0.000 0.686 218 G HA3 0.214 4.176 3.960 0.003 0.000 0.686 218 G C -0.787 174.055 174.900 -0.095 0.000 1.179 218 G CA -0.661 44.403 45.100 -0.060 0.000 0.765 218 G HN 0.593 nan 8.290 nan 0.000 0.649 219 S N 0.288 115.938 115.700 -0.082 0.000 2.541 219 S HA 0.688 5.160 4.470 0.003 0.000 0.280 219 S C -0.461 174.153 174.600 0.023 0.000 1.112 219 S CA -0.661 57.523 58.200 -0.027 0.000 0.925 219 S CB 1.388 64.619 63.200 0.052 0.000 1.067 219 S HN 0.656 nan 8.310 nan 0.000 0.479 220 W N 3.428 124.843 121.300 0.193 0.000 2.190 220 W HA 0.499 5.160 4.660 0.002 0.000 0.330 220 W C 0.521 177.136 176.519 0.160 0.000 1.299 220 W CA -0.607 56.859 57.345 0.201 0.000 1.215 220 W CB 0.368 29.929 29.460 0.168 0.000 1.147 220 W HN 0.557 nan 8.180 nan 0.000 0.563 221 I N -0.397 120.469 120.570 0.493 0.000 3.170 221 I HA 0.763 4.935 4.170 0.003 0.000 0.312 221 I C 0.920 177.309 176.117 0.452 0.000 1.085 221 I CA -1.348 60.153 61.300 0.335 0.000 0.999 221 I CB 1.732 39.823 38.000 0.151 0.000 1.233 221 I HN 0.517 nan 8.210 nan 0.000 0.467 222 G N 2.265 111.343 108.800 0.463 0.000 3.374 222 G HA2 0.329 4.291 3.960 0.003 0.000 0.252 222 G HA3 0.329 4.291 3.960 0.003 0.000 0.252 222 G C -0.369 174.823 174.900 0.487 0.000 1.326 222 G CA 0.112 45.535 45.100 0.539 0.000 1.133 222 G HN 0.370 nan 8.290 nan 0.000 0.528 223 L N 0.279 121.587 121.223 0.141 0.000 2.329 223 L HA 0.738 5.079 4.340 0.003 0.000 0.279 223 L C -0.250 176.506 176.870 -0.190 0.000 1.014 223 L CA -0.961 53.665 54.840 -0.356 0.000 0.814 223 L CB 1.442 42.850 42.059 -1.085 0.000 1.257 223 L HN 0.094 nan 8.230 nan 0.000 0.424 224 R N 3.031 123.414 120.500 -0.195 0.000 2.774 224 R HA 0.372 4.714 4.340 0.003 0.000 0.272 224 R C -1.171 174.988 176.300 -0.234 0.000 1.000 224 R CA -0.817 55.118 56.100 -0.274 0.000 0.906 224 R CB 1.872 31.857 30.300 -0.525 0.000 1.227 224 R HN 0.676 nan 8.270 nan 0.000 0.468 225 N N 2.405 120.845 118.700 -0.433 0.000 2.558 225 N HA 0.290 5.032 4.740 0.003 0.000 0.242 225 N C -1.123 174.120 175.510 -0.444 0.000 0.979 225 N CA -0.298 52.323 53.050 -0.715 0.000 0.931 225 N CB 0.724 38.395 38.487 -1.360 0.000 1.122 225 N HN 0.307 nan 8.380 nan 0.000 0.508 226 L N 2.978 124.001 121.223 -0.333 0.000 2.282 226 L HA 0.247 4.589 4.340 0.003 0.000 0.288 226 L C 1.252 178.001 176.870 -0.201 0.000 1.033 226 L CA -0.903 53.794 54.840 -0.239 0.000 0.807 226 L CB 1.488 43.436 42.059 -0.185 0.000 1.209 226 L HN 0.638 nan 8.230 nan 0.000 0.423 227 D N 3.013 123.312 120.400 -0.168 0.000 2.221 227 D HA -0.220 4.422 4.640 0.003 0.000 0.204 227 D C 1.643 177.883 176.300 -0.100 0.000 0.982 227 D CA 1.398 55.318 54.000 -0.133 0.000 0.857 227 D CB 0.068 40.804 40.800 -0.106 0.000 0.934 227 D HN 0.525 nan 8.370 nan 0.000 0.475 228 L N -0.633 120.537 121.223 -0.089 0.000 2.141 228 L HA -0.080 4.262 4.340 0.003 0.000 0.209 228 L C 2.372 179.207 176.870 -0.059 0.000 1.094 228 L CA 1.025 55.828 54.840 -0.062 0.000 0.763 228 L CB -0.337 41.692 42.059 -0.050 0.000 0.908 228 L HN 0.015 nan 8.230 nan 0.000 0.437 229 K N -0.083 120.267 120.400 -0.084 0.000 2.211 229 K HA 0.102 4.423 4.320 0.003 0.000 0.201 229 K C 1.461 178.010 176.600 -0.086 0.000 1.052 229 K CA 0.937 57.175 56.287 -0.081 0.000 0.973 229 K CB -0.101 32.330 32.500 -0.115 0.000 0.766 229 K HN 0.329 nan 8.250 nan 0.000 0.466 230 G N 2.750 111.481 108.800 -0.114 0.000 2.153 230 G HA2 -0.303 3.658 3.960 0.003 0.000 0.252 230 G HA3 -0.303 3.658 3.960 0.003 0.000 0.252 230 G C -0.161 174.666 174.900 -0.122 0.000 0.994 230 G CA 1.166 46.200 45.100 -0.110 0.000 0.698 230 G HN 0.508 nan 8.290 nan 0.000 0.521 231 E N -1.636 118.462 120.200 -0.170 0.000 2.429 231 E HA 0.605 4.957 4.350 0.003 0.000 0.280 231 E C -0.936 175.532 176.600 -0.219 0.000 1.068 231 E CA -1.459 54.857 56.400 -0.140 0.000 0.837 231 E CB 0.469 30.151 29.700 -0.030 0.000 1.357 231 E HN 0.064 nan 8.360 nan 0.000 0.455 232 F N 1.071 120.963 119.950 -0.096 0.000 2.495 232 F HA 0.300 4.829 4.527 0.003 0.000 0.365 232 F C 0.229 175.890 175.800 -0.231 0.000 1.090 232 F CA 0.042 57.952 58.000 -0.149 0.000 1.235 232 F CB 0.590 39.551 39.000 -0.066 0.000 1.119 232 F HN 0.228 nan 8.300 nan 0.000 0.562 233 I N 2.759 123.263 120.570 -0.110 0.000 2.619 233 I HA 0.187 4.358 4.170 0.003 0.000 0.292 233 I C -0.652 175.415 176.117 -0.084 0.000 1.100 233 I CA -1.243 59.986 61.300 -0.117 0.000 1.043 233 I CB 1.547 39.471 38.000 -0.127 0.000 1.239 233 I HN 0.607 nan 8.210 nan 0.000 0.420 234 W N 4.025 125.398 121.300 0.122 0.000 2.129 234 W HA 0.265 4.926 4.660 0.001 0.000 0.349 234 W C 1.740 178.343 176.519 0.140 0.000 1.279 234 W CA -0.598 56.825 57.345 0.129 0.000 1.306 234 W CB 0.438 29.987 29.460 0.148 0.000 1.140 234 W HN 0.417 nan 8.180 nan 0.000 0.613 235 V N -0.737 119.441 119.914 0.439 0.000 2.568 235 V HA -0.276 3.846 4.120 0.003 0.000 0.253 235 V C 1.420 177.659 176.094 0.241 0.000 1.072 235 V CA 2.195 64.679 62.300 0.308 0.000 1.084 235 V CB -0.840 31.151 31.823 0.279 0.000 0.676 235 V HN 0.720 nan 8.190 nan 0.000 0.469 236 D N 0.411 120.971 120.400 0.266 0.000 2.340 236 D HA 0.221 4.863 4.640 0.003 0.000 0.220 236 D C 1.649 178.074 176.300 0.209 0.000 1.039 236 D CA 0.803 54.921 54.000 0.197 0.000 0.866 236 D CB 0.236 41.133 40.800 0.161 0.000 0.913 236 D HN 0.840 nan 8.370 nan 0.000 0.523 237 G N 0.301 109.255 108.800 0.256 0.000 2.217 237 G HA2 -0.289 3.672 3.960 0.003 0.000 0.246 237 G HA3 -0.289 3.672 3.960 0.003 0.000 0.246 237 G C 0.431 175.547 174.900 0.359 0.000 0.990 237 G CA 0.351 45.599 45.100 0.246 0.000 0.627 237 G HN 0.782 nan 8.290 nan 0.000 0.522 238 S N 0.518 116.470 115.700 0.419 0.000 2.593 238 S HA 0.606 5.078 4.470 0.003 0.000 0.269 238 S C 0.194 175.233 174.600 0.732 0.000 1.334 238 S CA -0.190 58.324 58.200 0.524 0.000 1.015 238 S CB 1.230 64.694 63.200 0.439 0.000 0.912 238 S HN 0.452 nan 8.310 nan 0.000 0.541 239 H N -0.380 118.950 119.070 0.434 0.000 2.517 239 H HA 0.503 5.060 4.556 0.002 0.000 0.346 239 H C -0.319 175.344 175.328 0.559 0.000 1.222 239 H CA -1.078 55.203 56.048 0.388 0.000 1.314 239 H CB 0.677 30.590 29.762 0.252 0.000 1.609 239 H HN 0.478 nan 8.280 nan 0.000 0.571 240 V N 2.599 122.816 119.914 0.504 0.000 2.470 240 V HA 0.051 4.173 4.120 0.003 0.000 0.276 240 V C 0.163 176.538 176.094 0.469 0.000 1.040 240 V CA 0.318 62.929 62.300 0.518 0.000 1.008 240 V CB 0.405 32.419 31.823 0.318 0.000 0.990 240 V HN 0.864 nan 8.190 nan 0.000 0.477 241 D N 3.538 124.253 120.400 0.524 0.000 3.154 241 D HA 0.040 4.681 4.640 0.003 0.000 0.278 241 D C 0.609 177.113 176.300 0.341 0.000 1.460 241 D CA -0.160 54.071 54.000 0.385 0.000 1.114 241 D CB -0.289 40.727 40.800 0.359 0.000 1.151 241 D HN 0.392 nan 8.370 nan 0.000 0.376 242 Y N 1.929 122.406 120.300 0.294 0.000 2.597 242 Y HA 0.363 4.914 4.550 0.002 0.000 0.336 242 Y C -0.206 175.796 175.900 0.170 0.000 1.216 242 Y CA -0.388 57.826 58.100 0.191 0.000 1.463 242 Y CB 0.523 39.094 38.460 0.185 0.000 1.303 242 Y HN 0.222 nan 8.280 nan 0.000 0.576 243 S N 3.513 118.617 115.700 -0.994 0.000 2.564 243 S HA 0.410 4.881 4.470 0.003 0.000 0.274 243 S C -1.021 172.502 174.600 -1.794 0.000 1.124 243 S CA -1.067 56.391 58.200 -1.238 0.000 0.869 243 S CB 1.802 64.636 63.200 -0.609 0.000 1.105 243 S HN 0.692 nan 8.310 nan 0.000 0.472 244 N N 0.232 117.483 118.700 -2.415 0.000 2.622 244 N HA 0.307 5.048 4.740 0.003 0.000 0.304 244 N C -1.666 173.081 175.510 -1.272 0.000 1.844 244 N CA -0.580 51.485 53.050 -1.642 0.000 0.886 244 N CB 0.100 37.793 38.487 -1.324 0.000 1.366 244 N HN 0.730 nan 8.380 nan 0.000 0.491 245 W N 1.635 122.508 121.300 -0.712 0.000 2.223 245 W HA 0.367 5.027 4.660 0.001 0.000 0.334 245 W C 1.157 177.551 176.519 -0.208 0.000 1.334 245 W CA -0.706 56.451 57.345 -0.313 0.000 1.246 245 W CB 0.470 29.807 29.460 -0.205 0.000 1.184 245 W HN 0.149 nan 8.180 nan 0.000 0.563 246 A N 5.104 128.038 122.820 0.191 0.000 2.448 246 A HA 0.286 4.607 4.320 0.003 0.000 0.239 246 A C -2.116 175.514 177.584 0.076 0.000 1.080 246 A CA -1.201 50.896 52.037 0.099 0.000 0.779 246 A CB -0.600 18.470 19.000 0.118 0.000 1.026 246 A HN 0.420 nan 8.150 nan 0.000 0.499 247 P HA 0.196 nan 4.420 nan 0.000 0.262 247 P C 1.007 178.308 177.300 0.001 0.000 1.182 247 P CA 1.979 65.085 63.100 0.010 0.000 0.761 247 P CB 0.393 32.094 31.700 0.002 0.000 0.795 248 G N 1.452 110.239 108.800 -0.023 0.000 2.205 248 G HA2 -0.213 3.749 3.960 0.003 0.000 0.261 248 G HA3 -0.213 3.749 3.960 0.003 0.000 0.261 248 G C 0.172 175.020 174.900 -0.087 0.000 0.980 248 G CA -0.149 44.923 45.100 -0.047 0.000 0.632 248 G HN 0.527 nan 8.290 nan 0.000 0.533 249 E N 1.229 121.376 120.200 -0.087 0.000 2.250 249 E HA 0.467 4.818 4.350 0.003 0.000 0.269 249 E C -2.310 173.943 176.600 -0.578 0.000 1.018 249 E CA -1.738 54.535 56.400 -0.212 0.000 0.873 249 E CB 1.580 31.309 29.700 0.048 0.000 1.134 249 E HN 0.237 nan 8.360 nan 0.000 0.403 250 P HA 0.159 nan 4.420 nan 0.000 0.280 250 P C -0.687 176.392 177.300 -0.368 0.000 1.244 250 P CA -0.291 62.278 63.100 -0.885 0.000 0.784 250 P CB 0.705 31.677 31.700 -1.213 0.000 0.913 251 T N 1.570 115.999 114.554 -0.209 0.000 2.786 251 T HA 0.308 4.659 4.350 0.003 0.000 0.283 251 T C 0.270 174.899 174.700 -0.119 0.000 0.992 251 T CA -0.380 61.640 62.100 -0.133 0.000 0.954 251 T CB 0.460 69.274 68.868 -0.090 0.000 0.934 251 T HN 0.427 nan 8.240 nan 0.000 0.440 252 S N 3.450 119.076 115.700 -0.124 0.000 2.549 252 S HA 0.303 4.775 4.470 0.003 0.000 0.279 252 S C 0.941 175.420 174.600 -0.201 0.000 1.321 252 S CA -0.481 57.627 58.200 -0.153 0.000 1.054 252 S CB 1.378 64.490 63.200 -0.147 0.000 0.899 252 S HN 0.559 nan 8.310 nan 0.000 0.497 253 R N 1.883 122.175 120.500 -0.346 0.000 2.087 253 R HA 0.314 4.655 4.340 0.003 0.000 0.213 253 R C 1.029 176.974 176.300 -0.592 0.000 1.137 253 R CA 0.859 56.575 56.100 -0.640 0.000 1.022 253 R CB -0.522 29.040 30.300 -1.231 0.000 0.920 253 R HN 0.708 nan 8.270 nan 0.000 0.451 254 S N -0.001 115.396 115.700 -0.504 0.000 2.565 254 S HA 0.146 4.618 4.470 0.003 0.000 0.290 254 S C 0.392 174.916 174.600 -0.126 0.000 1.150 254 S CA -0.559 57.561 58.200 -0.133 0.000 1.058 254 S CB 1.289 64.454 63.200 -0.058 0.000 1.032 254 S HN 0.240 nan 8.310 nan 0.000 0.510 255 Q N 1.752 121.513 119.800 -0.066 0.000 2.451 255 Q HA 0.043 4.384 4.340 0.003 0.000 0.206 255 Q C 1.481 177.422 176.000 -0.098 0.000 0.947 255 Q CA 0.784 56.536 55.803 -0.084 0.000 0.937 255 Q CB 0.201 28.907 28.738 -0.053 0.000 1.025 255 Q HN 0.832 nan 8.270 nan 0.000 0.511 256 S N -0.796 114.850 115.700 -0.090 0.000 2.665 256 S HA 0.090 4.562 4.470 0.003 0.000 0.240 256 S C 0.406 174.926 174.600 -0.134 0.000 1.081 256 S CA -0.337 57.806 58.200 -0.095 0.000 0.887 256 S CB 0.624 63.791 63.200 -0.056 0.000 0.805 256 S HN 0.198 nan 8.310 nan 0.000 0.486 257 E N 0.697 120.813 120.200 -0.141 0.000 2.551 257 E HA 0.360 4.711 4.350 0.003 0.000 0.321 257 E C -2.403 174.077 176.600 -0.201 0.000 0.975 257 E CA -0.286 56.005 56.400 -0.182 0.000 0.784 257 E CB 0.785 30.400 29.700 -0.141 0.000 1.493 257 E HN 0.116 nan 8.360 nan 0.000 0.385 258 D N 2.052 122.295 120.400 -0.261 0.000 2.248 258 D HA 0.446 5.088 4.640 0.003 0.000 0.246 258 D C -0.794 175.350 176.300 -0.260 0.000 1.027 258 D CA -0.217 53.645 54.000 -0.230 0.000 0.853 258 D CB 1.434 42.120 40.800 -0.189 0.000 1.243 258 D HN 0.336 nan 8.370 nan 0.000 0.462 259 c N 1.004 119.473 118.600 -0.218 0.000 2.401 259 c HA 0.738 5.309 4.570 0.003 0.000 0.356 259 c C -0.208 173.950 174.090 0.114 0.000 1.192 259 c CA -0.600 55.540 56.329 -0.315 0.000 2.028 259 c CB 1.544 43.657 42.510 -0.662 0.000 2.344 259 c HN 0.297 nan 8.230 nan 0.000 0.525 260 V N 2.997 123.027 119.914 0.193 0.000 2.604 260 V HA 0.594 4.716 4.120 0.003 0.000 0.305 260 V C -0.116 176.212 176.094 0.390 0.000 1.043 260 V CA -0.280 62.176 62.300 0.260 0.000 0.888 260 V CB 1.458 33.297 31.823 0.026 0.000 0.995 260 V HN 0.950 nan 8.190 nan 0.000 0.429 261 M N 3.707 123.463 119.600 0.260 0.000 2.664 261 M HA 0.777 5.258 4.480 0.003 0.000 0.314 261 M C -0.809 175.541 176.300 0.084 0.000 1.200 261 M CA -0.672 54.702 55.300 0.123 0.000 0.916 261 M CB 2.443 34.952 32.600 -0.152 0.000 1.717 261 M HN 0.607 nan 8.290 nan 0.000 0.470 262 M N 2.345 121.988 119.600 0.071 0.000 2.167 262 M HA 0.497 4.979 4.480 0.003 0.000 0.333 262 M C -0.887 175.477 176.300 0.106 0.000 1.030 262 M CA -0.443 54.948 55.300 0.152 0.000 0.963 262 M CB 1.540 34.230 32.600 0.149 0.000 1.589 262 M HN 0.841 nan 8.290 nan 0.000 0.431 263 R N 2.169 122.744 120.500 0.126 0.000 2.801 263 R HA 0.219 4.561 4.340 0.003 0.000 0.273 263 R C 1.351 177.693 176.300 0.069 0.000 1.080 263 R CA 0.435 56.579 56.100 0.074 0.000 1.197 263 R CB 0.121 30.464 30.300 0.072 0.000 1.109 263 R HN 1.017 nan 8.270 nan 0.000 0.535 264 G N 0.092 108.921 108.800 0.050 0.000 2.475 264 G HA2 -0.314 3.648 3.960 0.003 0.000 0.220 264 G HA3 -0.314 3.648 3.960 0.003 0.000 0.220 264 G C 1.356 176.275 174.900 0.033 0.000 1.125 264 G CA 1.165 46.302 45.100 0.061 0.000 0.755 264 G HN 0.651 nan 8.290 nan 0.000 0.565 265 S N -0.563 115.148 115.700 0.019 0.000 2.515 265 S HA 0.306 4.777 4.470 0.003 0.000 0.231 265 S C 2.022 176.639 174.600 0.029 0.000 0.987 265 S CA 1.028 59.232 58.200 0.007 0.000 0.936 265 S CB -0.176 63.025 63.200 0.002 0.000 0.766 265 S HN 1.596 nan 8.310 nan 0.000 0.528 266 G N 1.027 109.871 108.800 0.073 0.000 2.217 266 G HA2 -0.221 3.740 3.960 0.003 0.000 0.246 266 G HA3 -0.221 3.740 3.960 0.003 0.000 0.246 266 G C 0.220 175.226 174.900 0.176 0.000 0.990 266 G CA -0.120 45.057 45.100 0.128 0.000 0.627 266 G HN 0.502 nan 8.290 nan 0.000 0.522 267 R N -0.182 120.376 120.500 0.097 0.000 2.539 267 R HA 0.360 4.701 4.340 0.003 0.000 0.275 267 R C -0.036 176.419 176.300 0.259 0.000 1.077 267 R CA -0.092 56.029 56.100 0.035 0.000 1.097 267 R CB 0.404 30.708 30.300 0.008 0.000 1.018 267 R HN 0.287 nan 8.270 nan 0.000 0.483 268 W N 2.215 123.507 121.300 -0.013 0.000 2.516 268 W HA 0.367 5.030 4.660 0.006 0.000 0.343 268 W C 0.688 177.340 176.519 0.223 0.000 1.094 268 W CA -0.795 56.547 57.345 -0.005 0.000 1.250 268 W CB 0.226 29.468 29.460 -0.364 0.000 1.308 268 W HN 0.565 nan 8.180 nan 0.000 0.588 269 N N 0.124 119.107 118.700 0.472 0.000 2.494 269 N HA 0.187 4.929 4.740 0.003 0.000 0.270 269 N C -1.437 174.292 175.510 0.365 0.000 1.285 269 N CA -0.640 52.659 53.050 0.415 0.000 0.812 269 N CB 2.007 40.626 38.487 0.219 0.000 1.557 269 N HN 0.087 nan 8.380 nan 0.000 0.487 270 D N 0.082 120.645 120.400 0.273 0.000 2.344 270 D HA 0.671 5.312 4.640 0.003 0.000 0.244 270 D C -0.431 175.939 176.300 0.118 0.000 1.134 270 D CA 0.349 54.469 54.000 0.199 0.000 0.930 270 D CB 1.258 42.111 40.800 0.088 0.000 1.175 270 D HN 0.758 nan 8.370 nan 0.000 0.437 271 A N 0.630 123.520 122.820 0.116 0.000 2.594 271 A HA 0.530 4.852 4.320 0.003 0.000 0.295 271 A C -1.172 176.460 177.584 0.080 0.000 1.071 271 A CA -0.779 51.340 52.037 0.135 0.000 0.685 271 A CB 0.513 19.689 19.000 0.294 0.000 1.285 271 A HN 0.381 nan 8.150 nan 0.000 0.405 272 F N 0.446 120.481 119.950 0.141 0.000 2.563 272 F HA 0.152 4.681 4.527 0.003 0.000 0.363 272 F C 1.646 177.538 175.800 0.154 0.000 1.123 272 F CA 0.268 58.325 58.000 0.094 0.000 1.307 272 F CB 0.640 39.680 39.000 0.067 0.000 1.115 272 F HN 0.604 nan 8.300 nan 0.000 0.592 273 c N 1.030 119.742 118.600 0.186 0.000 2.449 273 c HA -0.118 4.454 4.570 0.003 0.000 0.283 273 c C 1.881 176.007 174.090 0.060 0.000 1.453 273 c CA 0.675 56.993 56.329 -0.018 0.000 1.779 273 c CB -1.418 40.976 42.510 -0.194 0.000 1.779 273 c HN 0.838 nan 8.230 nan 0.000 0.546 274 D N 0.541 121.033 120.400 0.153 0.000 2.339 274 D HA -0.031 4.611 4.640 0.003 0.000 0.217 274 D C 0.813 177.232 176.300 0.197 0.000 1.050 274 D CA -0.144 53.920 54.000 0.107 0.000 0.856 274 D CB -0.534 40.295 40.800 0.049 0.000 0.922 274 D HN 0.408 nan 8.370 nan 0.000 0.518 275 R N 1.244 121.964 120.500 0.366 0.000 2.570 275 R HA 0.071 4.413 4.340 0.003 0.000 0.277 275 R C -0.366 176.155 176.300 0.368 0.000 1.039 275 R CA -0.019 56.291 56.100 0.351 0.000 1.065 275 R CB 0.453 30.970 30.300 0.361 0.000 0.964 275 R HN -0.133 nan 8.270 nan 0.000 0.428 276 K N 5.275 125.795 120.400 0.200 0.000 2.253 276 K HA 0.270 4.592 4.320 0.003 0.000 0.277 276 K C -0.665 175.994 176.600 0.097 0.000 1.053 276 K CA -0.272 56.126 56.287 0.185 0.000 0.892 276 K CB 1.014 33.595 32.500 0.135 0.000 1.102 276 K HN 0.428 nan 8.250 nan 0.000 0.469 277 L N 0.752 122.028 121.223 0.087 0.000 2.330 277 L HA 0.376 4.717 4.340 0.003 0.000 0.271 277 L C 1.374 178.302 176.870 0.096 0.000 1.013 277 L CA -0.616 54.184 54.840 -0.067 0.000 0.816 277 L CB 1.783 43.569 42.059 -0.455 0.000 1.287 277 L HN 0.826 nan 8.230 nan 0.000 0.435 278 G N 0.677 109.512 108.800 0.058 0.000 2.985 278 G HA2 0.436 4.397 3.960 0.003 0.000 0.209 278 G HA3 0.436 4.397 3.960 0.003 0.000 0.209 278 G C 0.239 175.207 174.900 0.113 0.000 1.165 278 G CA 0.732 45.896 45.100 0.106 0.000 0.776 278 G HN 0.660 nan 8.290 nan 0.000 0.541 279 A N -0.182 122.713 122.820 0.125 0.000 2.610 279 A HA 0.803 5.124 4.320 0.003 0.000 0.291 279 A C -1.828 175.844 177.584 0.147 0.000 1.086 279 A CA -0.784 51.220 52.037 -0.055 0.000 0.677 279 A CB 1.226 20.140 19.000 -0.144 0.000 1.278 279 A HN 0.632 nan 8.150 nan 0.000 0.414 280 W N -0.527 120.816 121.300 0.072 0.000 3.464 280 W HA 0.579 5.241 4.660 0.002 0.000 0.292 280 W C -2.264 174.276 176.519 0.035 0.000 1.262 280 W CA -0.868 56.544 57.345 0.112 0.000 1.202 280 W CB 0.585 30.144 29.460 0.166 0.000 1.334 280 W HN 0.621 nan 8.180 nan 0.000 0.561 281 V N 2.117 122.127 119.914 0.161 0.000 2.540 281 V HA 0.503 4.625 4.120 0.003 0.000 0.302 281 V C 0.048 176.189 176.094 0.078 0.000 1.035 281 V CA -0.253 62.012 62.300 -0.058 0.000 0.873 281 V CB 1.310 33.046 31.823 -0.146 0.000 0.992 281 V HN 0.708 nan 8.190 nan 0.000 0.428 282 c N 3.500 122.119 118.600 0.032 0.000 2.399 282 c HA 0.897 5.468 4.570 0.003 0.000 0.348 282 c C -0.274 173.897 174.090 0.134 0.000 1.183 282 c CA -0.506 55.896 56.329 0.121 0.000 2.023 282 c CB 1.305 43.909 42.510 0.157 0.000 2.361 282 c HN 1.042 nan 8.230 nan 0.000 0.521 283 D N -0.195 120.313 120.400 0.181 0.000 2.552 283 D HA 0.790 5.432 4.640 0.003 0.000 0.239 283 D C -0.801 175.566 176.300 0.111 0.000 1.139 283 D CA -0.694 53.351 54.000 0.075 0.000 0.914 283 D CB 0.983 41.620 40.800 -0.271 0.000 1.461 283 D HN 0.829 nan 8.370 nan 0.000 0.462 284 R N -0.452 120.007 120.500 -0.068 0.000 2.733 284 R HA 0.520 4.861 4.340 0.003 0.000 0.272 284 R C -1.078 175.101 176.300 -0.202 0.000 1.029 284 R CA -1.133 54.871 56.100 -0.160 0.000 0.888 284 R CB 0.542 30.647 30.300 -0.325 0.000 1.251 284 R HN 0.384 nan 8.270 nan 0.000 0.464 285 L N 1.771 122.891 121.223 -0.171 0.000 2.380 285 L HA 0.404 4.745 4.340 0.003 0.000 0.273 285 L C 0.808 177.581 176.870 -0.162 0.000 1.138 285 L CA -0.551 54.200 54.840 -0.148 0.000 0.832 285 L CB 1.219 43.207 42.059 -0.118 0.000 1.124 285 L HN 0.841 nan 8.230 nan 0.000 0.454 286 A N 2.411 125.155 122.820 -0.127 0.000 2.466 286 A HA 0.367 4.688 4.320 0.003 0.000 0.238 286 A C 0.515 178.045 177.584 -0.089 0.000 1.074 286 A CA -0.170 51.807 52.037 -0.100 0.000 0.774 286 A CB 0.083 19.048 19.000 -0.059 0.000 1.015 286 A HN 0.769 nan 8.150 nan 0.000 0.498 287 T N -1.268 113.240 114.554 -0.076 0.000 2.874 287 T HA 0.520 4.871 4.350 0.003 0.000 0.281 287 T C -0.074 174.624 174.700 -0.003 0.000 0.994 287 T CA -0.722 61.349 62.100 -0.049 0.000 1.015 287 T CB 0.682 69.519 68.868 -0.051 0.000 1.028 287 T HN 0.657 nan 8.240 nan 0.000 0.523 288 c N 1.683 120.308 118.600 0.040 0.000 2.411 288 c HA 0.639 5.210 4.570 0.003 0.000 0.330 288 c C 0.807 175.003 174.090 0.177 0.000 1.224 288 c CA -0.775 55.635 56.329 0.135 0.000 1.770 288 c CB 0.948 43.588 42.510 0.216 0.000 2.297 288 c HN 0.985 nan 8.230 nan 0.000 0.507 289 T N 5.044 119.675 114.554 0.127 0.000 2.794 289 T HA 0.276 4.627 4.350 0.003 0.000 0.296 289 T C -2.329 172.344 174.700 -0.045 0.000 0.949 289 T CA -0.290 61.834 62.100 0.041 0.000 1.101 289 T CB 0.372 69.236 68.868 -0.006 0.000 0.905 289 T HN 0.497 nan 8.240 nan 0.000 0.516 290 P HA 0.183 nan 4.420 nan 0.000 0.268 290 P C -1.930 175.106 177.300 -0.440 0.000 1.205 290 P CA -1.159 61.710 63.100 -0.386 0.000 0.771 290 P CB -0.365 31.245 31.700 -0.150 0.000 0.858 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 62.861 63.100 -0.398 0.000 0.800 291 P CB 0.000 31.447 31.700 -0.421 0.000 0.726