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 2ian_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.039 0.000 1.063 1 I CA 0.000 61.321 61.300 0.035 0.000 1.566 1 I CB 0.000 38.019 38.000 0.031 0.000 1.214 2 Q N 1.624 121.456 119.800 0.053 0.000 2.605 2 Q HA 0.847 5.188 4.340 0.000 0.000 0.296 2 Q C -1.204 174.845 176.000 0.081 0.000 1.056 2 Q CA -0.906 54.932 55.803 0.057 0.000 0.778 2 Q CB 3.154 31.922 28.738 0.050 0.000 1.497 2 Q HN 0.162 nan 8.270 nan 0.000 0.443 3 V N 0.862 120.822 119.914 0.076 0.000 2.568 3 V HA 0.337 4.458 4.120 0.000 0.000 0.276 3 V C -1.391 174.753 176.094 0.083 0.000 1.002 3 V CA -0.517 61.833 62.300 0.083 0.000 0.879 3 V CB 1.246 33.089 31.823 0.033 0.000 1.040 3 V HN 0.872 nan 8.190 nan 0.000 0.457 4 E N 4.135 124.387 120.200 0.088 0.000 2.115 4 E HA 0.462 4.812 4.350 0.000 0.000 0.282 4 E C -0.497 176.156 176.600 0.088 0.000 0.987 4 E CA -0.384 56.063 56.400 0.078 0.000 0.797 4 E CB 1.089 30.825 29.700 0.060 0.000 1.086 4 E HN 0.668 nan 8.360 nan 0.000 0.397 5 Q N 2.563 122.417 119.800 0.090 0.000 2.293 5 Q HA 0.357 4.697 4.340 0.000 0.000 0.261 5 Q C -1.056 175.000 176.000 0.093 0.000 0.960 5 Q CA -0.631 55.237 55.803 0.108 0.000 0.882 5 Q CB 2.182 30.991 28.738 0.118 0.000 1.275 5 Q HN 0.473 nan 8.270 nan 0.000 0.445 6 S N 2.176 117.936 115.700 0.099 0.000 2.607 6 S HA 0.587 5.057 4.470 0.000 0.000 0.303 6 S C -2.513 172.115 174.600 0.047 0.000 1.086 6 S CA -1.567 56.669 58.200 0.060 0.000 0.995 6 S CB 0.866 64.090 63.200 0.040 0.000 1.084 6 S HN 0.409 nan 8.310 nan 0.000 0.507 7 P HA -0.128 nan 4.420 nan 0.000 0.244 7 P C -2.232 175.084 177.300 0.027 0.000 1.062 7 P CA -0.206 62.904 63.100 0.017 0.000 0.772 7 P CB -0.470 31.232 31.700 0.003 0.000 0.641 8 P HA -0.173 nan 4.420 nan 0.000 0.217 8 P C 0.120 177.430 177.300 0.017 0.000 1.151 8 P CA 1.704 64.819 63.100 0.024 0.000 0.849 8 P CB 0.283 31.996 31.700 0.023 0.000 0.787 9 D N -1.167 119.242 120.400 0.015 0.000 2.879 9 D HA 0.458 5.099 4.640 0.000 0.000 0.236 9 D C -0.986 175.320 176.300 0.010 0.000 1.171 9 D CA -0.320 53.688 54.000 0.013 0.000 0.868 9 D CB 2.429 43.236 40.800 0.012 0.000 1.598 9 D HN -0.192 nan 8.370 nan 0.000 0.497 10 L N 2.258 123.487 121.223 0.011 0.000 2.476 10 L HA 0.505 4.845 4.340 0.000 0.000 0.269 10 L C -1.598 175.277 176.870 0.008 0.000 0.965 10 L CA -0.387 54.454 54.840 0.002 0.000 0.845 10 L CB 1.712 43.762 42.059 -0.014 0.000 1.259 10 L HN 0.372 nan 8.230 nan 0.000 0.403 11 I N 6.053 126.627 120.570 0.007 0.000 2.410 11 I HA 0.526 4.696 4.170 0.000 0.000 0.286 11 I C -0.841 175.278 176.117 0.005 0.000 1.009 11 I CA -0.386 60.920 61.300 0.011 0.000 1.111 11 I CB 1.571 39.581 38.000 0.016 0.000 1.262 11 I HN 0.422 nan 8.210 nan 0.000 0.443 12 L N 4.746 125.970 121.223 0.002 0.000 2.350 12 L HA 0.476 4.817 4.340 0.000 0.000 0.260 12 L C -0.435 176.434 176.870 -0.002 0.000 1.015 12 L CA -0.935 53.903 54.840 -0.003 0.000 0.821 12 L CB 2.298 44.349 42.059 -0.013 0.000 1.370 12 L HN 0.433 nan 8.230 nan 0.000 0.416 13 Q N 1.306 121.104 119.800 -0.004 0.000 2.354 13 Q HA 0.128 4.469 4.340 0.000 0.000 0.244 13 Q C -0.501 175.493 176.000 -0.009 0.000 0.969 13 Q CA -0.066 55.733 55.803 -0.007 0.000 0.885 13 Q CB 0.865 29.599 28.738 -0.007 0.000 1.241 13 Q HN 0.474 nan 8.270 nan 0.000 0.461 14 E N 0.810 121.003 120.200 -0.012 0.000 2.459 14 E HA 0.115 4.465 4.350 0.000 0.000 0.264 14 E C 0.417 177.011 176.600 -0.010 0.000 1.055 14 E CA 0.496 56.889 56.400 -0.011 0.000 0.957 14 E CB 0.079 29.769 29.700 -0.016 0.000 0.952 14 E HN 0.781 nan 8.360 nan 0.000 0.448 15 G N 1.470 110.265 108.800 -0.009 0.000 2.234 15 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 15 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 15 G C 0.427 175.322 174.900 -0.009 0.000 0.987 15 G CA 0.278 45.374 45.100 -0.008 0.000 0.625 15 G HN 1.061 nan 8.290 nan 0.000 0.532 16 A N -0.093 122.721 122.820 -0.010 0.000 2.332 16 A HA 0.623 4.943 4.320 0.000 0.000 0.258 16 A C 0.332 177.907 177.584 -0.014 0.000 1.087 16 A CA -0.017 52.013 52.037 -0.011 0.000 0.802 16 A CB 0.282 19.274 19.000 -0.012 0.000 1.042 16 A HN 0.371 nan 8.150 nan 0.000 0.489 17 N N 0.555 119.248 118.700 -0.011 0.000 2.456 17 N HA 0.509 5.249 4.740 0.000 0.000 0.288 17 N C -1.031 174.467 175.510 -0.021 0.000 1.059 17 N CA -0.120 52.925 53.050 -0.008 0.000 0.946 17 N CB 1.579 40.071 38.487 0.008 0.000 1.150 17 N HN 0.512 nan 8.380 nan 0.000 0.479 18 S N 0.228 115.902 115.700 -0.044 0.000 2.521 18 S HA 0.544 5.014 4.470 0.000 0.000 0.295 18 S C -0.347 174.177 174.600 -0.127 0.000 1.098 18 S CA -0.735 57.412 58.200 -0.087 0.000 0.999 18 S CB 1.814 64.937 63.200 -0.128 0.000 1.034 18 S HN 0.344 nan 8.310 nan 0.000 0.483 19 T N 3.134 117.598 114.554 -0.151 0.000 2.792 19 T HA 0.574 4.924 4.350 0.000 0.000 0.280 19 T C -0.880 173.666 174.700 -0.257 0.000 0.990 19 T CA -0.417 61.521 62.100 -0.271 0.000 0.960 19 T CB 0.421 69.155 68.868 -0.223 0.000 0.939 19 T HN 0.289 nan 8.240 nan 0.000 0.439 20 L N 3.152 124.167 121.223 -0.346 0.000 2.329 20 L HA 0.632 4.972 4.340 0.000 0.000 0.279 20 L C 0.263 177.105 176.870 -0.047 0.000 1.014 20 L CA -0.519 54.212 54.840 -0.181 0.000 0.814 20 L CB 1.577 43.501 42.059 -0.225 0.000 1.257 20 L HN 0.403 nan 8.230 nan 0.000 0.424 21 R N 1.848 122.419 120.500 0.119 0.000 2.494 21 R HA 0.712 5.052 4.340 0.000 0.000 0.305 21 R C -1.498 174.980 176.300 0.298 0.000 0.959 21 R CA -0.465 55.748 56.100 0.188 0.000 0.864 21 R CB 1.534 31.872 30.300 0.063 0.000 1.159 21 R HN 0.770 nan 8.270 nan 0.000 0.446 22 c N 4.786 123.598 118.600 0.353 0.000 2.478 22 c HA 0.535 5.105 4.570 0.000 0.000 0.334 22 c C -1.367 172.882 174.090 0.265 0.000 1.106 22 c CA -0.890 55.580 56.329 0.234 0.000 1.363 22 c CB -0.114 42.413 42.510 0.030 0.000 1.941 22 c HN 0.933 nan 8.230 nan 0.000 0.436 23 N N 4.457 123.270 118.700 0.188 0.000 2.434 23 N HA 0.663 5.403 4.740 0.000 0.000 0.272 23 N C -0.736 174.869 175.510 0.158 0.000 1.040 23 N CA -0.161 52.977 53.050 0.147 0.000 0.956 23 N CB 0.743 39.267 38.487 0.061 0.000 1.108 23 N HN 0.714 nan 8.380 nan 0.000 0.481 24 F N -0.366 119.609 119.950 0.041 0.000 2.482 24 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 24 F C 0.486 176.296 175.800 0.017 0.000 1.115 24 F CA -1.392 56.614 58.000 0.010 0.000 0.955 24 F CB 0.767 39.756 39.000 -0.018 0.000 1.136 24 F HN 0.349 nan 8.300 nan 0.000 0.452 25 S N 1.291 117.048 115.700 0.095 0.000 2.589 25 S HA 0.056 4.527 4.470 0.000 0.000 0.265 25 S C 0.603 175.255 174.600 0.087 0.000 1.342 25 S CA -0.129 58.092 58.200 0.036 0.000 1.005 25 S CB 0.629 63.859 63.200 0.050 0.000 0.909 25 S HN 0.708 nan 8.310 nan 0.000 0.555 26 D N 1.637 122.058 120.400 0.034 0.000 2.203 26 D HA -0.097 4.543 4.640 0.000 0.000 0.199 26 D C 1.722 178.075 176.300 0.089 0.000 0.997 26 D CA 1.702 55.735 54.000 0.056 0.000 0.863 26 D CB -0.855 39.960 40.800 0.025 0.000 0.928 26 D HN 0.575 nan 8.370 nan 0.000 0.458 27 S N -0.320 115.427 115.700 0.078 0.000 2.595 27 S HA 0.065 4.535 4.470 0.000 0.000 0.235 27 S C 0.939 175.583 174.600 0.073 0.000 0.974 27 S CA 0.142 58.381 58.200 0.065 0.000 0.942 27 S CB -0.242 62.986 63.200 0.047 0.000 0.766 27 S HN 0.320 nan 8.310 nan 0.000 0.536 28 V N -2.016 117.972 119.914 0.123 0.000 3.130 28 V HA 0.768 4.889 4.120 0.000 0.000 0.310 28 V C -0.703 175.434 176.094 0.071 0.000 1.158 28 V CA -0.988 61.358 62.300 0.078 0.000 1.029 28 V CB 2.252 34.105 31.823 0.050 0.000 1.057 28 V HN 0.031 nan 8.190 nan 0.000 0.436 29 N N 0.581 119.238 118.700 -0.072 0.000 3.449 29 N HA 0.411 5.151 4.740 0.000 0.000 0.312 29 N C -0.907 174.472 175.510 -0.218 0.000 1.557 29 N CA -0.065 52.868 53.050 -0.194 0.000 0.864 29 N CB 1.633 40.105 38.487 -0.024 0.000 1.799 29 N HN 0.978 nan 8.380 nan 0.000 0.554 30 N N 0.554 119.146 118.700 -0.181 0.000 2.780 30 N HA -0.167 4.574 4.740 0.000 0.000 0.247 30 N C -0.733 174.774 175.510 -0.005 0.000 1.076 30 N CA 0.319 53.368 53.050 -0.003 0.000 0.688 30 N CB -1.287 37.276 38.487 0.128 0.000 0.957 30 N HN 0.364 nan 8.380 nan 0.000 0.551 31 L N 0.782 121.859 121.223 -0.243 0.000 2.503 31 L HA -0.046 4.295 4.340 0.000 0.000 0.287 31 L C 1.137 177.960 176.870 -0.079 0.000 1.252 31 L CA 1.413 56.086 54.840 -0.278 0.000 0.835 31 L CB 0.249 42.063 42.059 -0.409 0.000 1.099 31 L HN 0.165 nan 8.230 nan 0.000 0.516 32 Q N 0.696 120.411 119.800 -0.142 0.000 2.462 32 Q HA 0.387 4.727 4.340 0.000 0.000 0.285 32 Q C -1.833 174.092 176.000 -0.124 0.000 1.035 32 Q CA -0.746 55.054 55.803 -0.005 0.000 0.799 32 Q CB 2.226 31.008 28.738 0.073 0.000 1.452 32 Q HN 0.478 nan 8.270 nan 0.000 0.404 33 W N 1.135 122.469 121.300 0.056 0.000 2.785 33 W HA 0.604 5.267 4.660 0.006 0.000 0.333 33 W C -1.012 175.489 176.519 -0.030 0.000 1.062 33 W CA -0.271 57.179 57.345 0.174 0.000 1.233 33 W CB 1.232 30.873 29.460 0.303 0.000 1.413 33 W HN 0.433 nan 8.180 nan 0.000 0.489 34 F N 1.313 121.600 119.950 0.561 0.000 2.546 34 F HA 0.291 4.819 4.527 0.001 0.000 0.320 34 F C -0.161 175.892 175.800 0.423 0.000 1.076 34 F CA -1.157 57.116 58.000 0.454 0.000 0.928 34 F CB 1.805 41.084 39.000 0.466 0.000 1.189 34 F HN 0.219 nan 8.300 nan 0.000 0.465 35 H N 2.143 121.389 119.070 0.294 0.000 2.638 35 H HA 0.292 4.850 4.556 0.003 0.000 0.303 35 H C -0.383 174.978 175.328 0.055 0.000 1.034 35 H CA -0.479 55.514 56.048 -0.092 0.000 1.225 35 H CB 0.823 30.467 29.762 -0.196 0.000 1.394 35 H HN 0.669 nan 8.280 nan 0.000 0.477 36 Q N 3.359 123.021 119.800 -0.231 0.000 2.443 36 Q HA 0.136 4.476 4.340 0.000 0.000 0.232 36 Q C -0.320 175.250 176.000 -0.718 0.000 1.026 36 Q CA -0.530 55.127 55.803 -0.244 0.000 0.924 36 Q CB 0.602 29.348 28.738 0.014 0.000 1.256 36 Q HN 0.878 nan 8.270 nan 0.000 0.519 37 N N 0.196 118.695 118.700 -0.335 0.000 2.545 37 N HA 0.424 5.164 4.740 0.000 0.000 0.289 37 N C -2.623 172.755 175.510 -0.220 0.000 1.279 37 N CA -2.076 50.817 53.050 -0.262 0.000 0.824 37 N CB 0.517 39.061 38.487 0.095 0.000 1.395 37 N HN 0.238 nan 8.380 nan 0.000 0.526 38 P HA 0.079 nan 4.420 nan 0.000 0.251 38 P C -0.266 176.551 177.300 -0.805 0.000 1.251 38 P CA 0.714 63.440 63.100 -0.624 0.000 0.763 38 P CB -0.125 31.065 31.700 -0.850 0.000 1.067 39 W N -1.056 120.240 121.300 -0.007 0.000 2.818 39 W HA 0.410 5.069 4.660 -0.002 0.000 0.403 39 W C 0.954 177.464 176.519 -0.015 0.000 0.991 39 W CA 0.247 57.589 57.345 -0.004 0.000 1.925 39 W CB -0.181 29.282 29.460 0.005 0.000 1.166 39 W HN 0.162 nan 8.180 nan 0.000 0.605 40 G N 1.352 110.195 108.800 0.072 0.000 2.179 40 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 40 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 40 G C 0.277 175.195 174.900 0.030 0.000 0.977 40 G CA 0.139 45.257 45.100 0.030 0.000 0.641 40 G HN 0.187 nan 8.290 nan 0.000 0.533 41 Q N -0.187 119.660 119.800 0.078 0.000 2.327 41 Q HA 0.746 5.087 4.340 0.000 0.000 0.254 41 Q C 0.065 176.099 176.000 0.058 0.000 0.952 41 Q CA 0.157 56.005 55.803 0.076 0.000 0.884 41 Q CB 0.863 29.678 28.738 0.128 0.000 1.224 41 Q HN 0.453 nan 8.270 nan 0.000 0.422 42 L N 4.387 125.655 121.223 0.075 0.000 2.385 42 L HA 0.608 4.948 4.340 0.000 0.000 0.273 42 L C -0.774 176.234 176.870 0.230 0.000 0.990 42 L CA -0.363 54.561 54.840 0.140 0.000 0.821 42 L CB 1.448 43.541 42.059 0.056 0.000 1.279 42 L HN 0.559 nan 8.230 nan 0.000 0.412 43 I N 1.144 121.896 120.570 0.303 0.000 2.785 43 I HA 0.395 4.565 4.170 0.000 0.000 0.302 43 I C -0.406 175.845 176.117 0.223 0.000 1.069 43 I CA -0.867 60.579 61.300 0.243 0.000 1.045 43 I CB 2.015 40.100 38.000 0.141 0.000 1.236 43 I HN 0.561 nan 8.210 nan 0.000 0.429 44 N N 3.063 121.768 118.700 0.008 0.000 2.530 44 N HA 0.261 5.001 4.740 0.000 0.000 0.273 44 N C 0.091 175.466 175.510 -0.224 0.000 1.173 44 N CA -0.013 52.812 53.050 -0.375 0.000 0.967 44 N CB 1.525 39.818 38.487 -0.324 0.000 1.109 44 N HN 0.622 nan 8.380 nan 0.000 0.453 45 L N 2.101 123.180 121.223 -0.239 0.000 2.349 45 L HA 0.318 4.658 4.340 0.000 0.000 0.200 45 L C -0.258 176.179 176.870 -0.722 0.000 1.064 45 L CA 0.483 55.118 54.840 -0.341 0.000 0.821 45 L CB 0.086 42.120 42.059 -0.043 0.000 1.027 45 L HN 0.414 nan 8.230 nan 0.000 0.476 46 F N -2.156 117.827 119.950 0.055 0.000 2.608 46 F HA 0.317 4.843 4.527 -0.002 0.000 0.309 46 F C -0.767 175.093 175.800 0.101 0.000 1.103 46 F CA -0.973 57.078 58.000 0.086 0.000 0.954 46 F CB 1.333 40.409 39.000 0.127 0.000 1.267 46 F HN -0.256 nan 8.300 nan 0.000 0.444 47 Y N 4.072 124.466 120.300 0.157 0.000 2.367 47 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 47 Y C -0.811 175.172 175.900 0.138 0.000 0.979 47 Y CA -1.637 56.519 58.100 0.092 0.000 1.161 47 Y CB 1.107 39.592 38.460 0.042 0.000 1.155 47 Y HN 0.515 nan 8.280 nan 0.000 0.503 48 I N 10.536 130.945 120.570 -0.268 0.000 2.933 48 I HA 0.377 4.547 4.170 0.000 0.000 0.306 48 I C -2.209 173.710 176.117 -0.330 0.000 1.516 48 I CA -1.944 59.201 61.300 -0.260 0.000 0.819 48 I CB 1.128 39.114 38.000 -0.024 0.000 2.085 48 I HN 0.401 nan 8.210 nan 0.000 0.621 49 P HA 0.026 nan 4.420 nan 0.000 0.223 49 P C 0.187 177.375 177.300 -0.186 0.000 1.151 49 P CA 0.817 63.714 63.100 -0.339 0.000 0.787 49 P CB 0.302 31.804 31.700 -0.330 0.000 0.788 50 S N -1.738 113.857 115.700 -0.174 0.000 2.570 50 S HA 0.553 5.023 4.470 0.000 0.000 0.286 50 S C -0.413 174.130 174.600 -0.096 0.000 1.143 50 S CA 0.284 58.423 58.200 -0.102 0.000 0.921 50 S CB 0.714 63.871 63.200 -0.071 0.000 1.108 50 S HN 0.514 nan 8.310 nan 0.000 0.456 51 G N 2.483 111.237 108.800 -0.076 0.000 2.582 51 G HA2 0.030 3.990 3.960 0.000 0.000 0.222 51 G HA3 0.030 3.990 3.960 0.000 0.000 0.222 51 G C -0.589 174.266 174.900 -0.075 0.000 1.311 51 G CA -0.253 44.808 45.100 -0.066 0.000 0.915 51 G HN 1.303 nan 8.290 nan 0.000 0.528 52 T N 1.297 115.807 114.554 -0.074 0.000 2.794 52 T HA 0.664 5.014 4.350 0.000 0.000 0.280 52 T C 0.031 174.665 174.700 -0.109 0.000 0.987 52 T CA -0.251 61.791 62.100 -0.097 0.000 0.993 52 T CB 1.564 70.380 68.868 -0.087 0.000 0.939 52 T HN 0.632 nan 8.240 nan 0.000 0.449 53 K N 2.046 122.335 120.400 -0.184 0.000 2.422 53 K HA 0.504 4.824 4.320 0.000 0.000 0.251 53 K C -0.982 175.518 176.600 -0.166 0.000 0.933 53 K CA -0.800 55.408 56.287 -0.131 0.000 0.798 53 K CB 2.413 34.875 32.500 -0.063 0.000 1.238 53 K HN 0.461 nan 8.250 nan 0.000 0.428 54 Q N 2.320 122.173 119.800 0.088 0.000 2.331 54 Q HA 0.334 4.674 4.340 0.000 0.000 0.272 54 Q C -1.818 174.345 176.000 0.271 0.000 1.062 54 Q CA -0.689 55.210 55.803 0.159 0.000 0.806 54 Q CB 1.849 30.613 28.738 0.043 0.000 1.312 54 Q HN 0.524 nan 8.270 nan 0.000 0.431 55 N N 2.322 121.203 118.700 0.302 0.000 2.621 55 N HA 0.383 5.123 4.740 0.000 0.000 0.271 55 N C -0.050 175.512 175.510 0.086 0.000 1.181 55 N CA 0.959 54.095 53.050 0.143 0.000 0.805 55 N CB 1.062 39.557 38.487 0.013 0.000 1.351 55 N HN 0.904 nan 8.380 nan 0.000 0.539 56 G N 3.084 111.917 108.800 0.055 0.000 2.583 56 G HA2 -0.374 3.586 3.960 0.000 0.000 0.292 56 G HA3 -0.374 3.586 3.960 0.000 0.000 0.292 56 G C 0.790 175.715 174.900 0.042 0.000 1.203 56 G CA 0.413 45.533 45.100 0.035 0.000 0.987 56 G HN 0.639 nan 8.290 nan 0.000 0.554 57 R N 0.039 120.559 120.500 0.033 0.000 2.280 57 R HA 0.167 4.507 4.340 0.000 0.000 0.207 57 R C 0.831 177.163 176.300 0.054 0.000 1.043 57 R CA 0.430 56.548 56.100 0.030 0.000 1.006 57 R CB -0.313 29.997 30.300 0.016 0.000 0.885 57 R HN 0.382 nan 8.270 nan 0.000 0.467 58 L N 0.738 122.024 121.223 0.104 0.000 2.334 58 L HA 0.277 4.617 4.340 0.000 0.000 0.277 58 L C 0.211 177.232 176.870 0.251 0.000 1.075 58 L CA -0.439 54.517 54.840 0.193 0.000 0.804 58 L CB 1.669 43.896 42.059 0.280 0.000 1.174 58 L HN -0.039 nan 8.230 nan 0.000 0.438 59 S N 1.073 116.845 115.700 0.118 0.000 2.556 59 S HA 0.936 5.406 4.470 0.000 0.000 0.271 59 S C -1.015 173.426 174.600 -0.266 0.000 1.135 59 S CA -0.732 57.406 58.200 -0.105 0.000 0.858 59 S CB 2.141 65.282 63.200 -0.098 0.000 1.114 59 S HN 0.830 nan 8.310 nan 0.000 0.468 60 A N 1.254 123.733 122.820 -0.567 0.000 2.422 60 A HA 0.866 5.187 4.320 0.000 0.000 0.302 60 A C -0.501 176.975 177.584 -0.180 0.000 1.041 60 A CA -0.754 51.008 52.037 -0.459 0.000 0.708 60 A CB 1.706 20.211 19.000 -0.825 0.000 1.257 60 A HN 0.841 nan 8.150 nan 0.000 0.414 61 T N 1.587 116.159 114.554 0.030 0.000 2.841 61 T HA 0.695 5.045 4.350 0.000 0.000 0.283 61 T C -0.515 174.227 174.700 0.070 0.000 1.000 61 T CA -0.262 61.868 62.100 0.050 0.000 0.977 61 T CB 1.675 70.623 68.868 0.133 0.000 0.979 61 T HN 0.596 nan 8.240 nan 0.000 0.446 62 T N 2.124 116.676 114.554 -0.004 0.000 2.848 62 T HA 0.478 4.828 4.350 0.000 0.000 0.285 62 T C -0.441 174.182 174.700 -0.129 0.000 0.995 62 T CA -0.505 61.581 62.100 -0.023 0.000 0.970 62 T CB 1.259 70.126 68.868 -0.002 0.000 0.976 62 T HN 0.350 nan 8.240 nan 0.000 0.441 63 V N 3.603 123.323 119.914 -0.322 0.000 2.259 63 V HA 0.364 4.485 4.120 0.000 0.000 0.267 63 V C 1.405 177.414 176.094 -0.142 0.000 1.051 63 V CA -0.465 61.656 62.300 -0.297 0.000 0.830 63 V CB 0.250 31.793 31.823 -0.467 0.000 1.080 63 V HN 1.134 nan 8.190 nan 0.000 0.467 64 A N 3.886 126.713 122.820 0.012 0.000 1.903 64 A HA -0.202 4.118 4.320 0.000 0.000 0.219 64 A C 2.310 179.919 177.584 0.043 0.000 1.191 64 A CA 2.867 54.986 52.037 0.137 0.000 0.638 64 A CB -0.745 18.308 19.000 0.089 0.000 0.823 64 A HN 0.655 nan 8.150 nan 0.000 0.451 65 T N -0.206 114.340 114.554 -0.013 0.000 2.620 65 T HA -0.226 4.124 4.350 0.000 0.000 0.267 65 T C 1.537 176.203 174.700 -0.056 0.000 1.044 65 T CA 2.154 64.240 62.100 -0.025 0.000 1.161 65 T CB -0.305 68.551 68.868 -0.021 0.000 0.862 65 T HN 0.732 nan 8.240 nan 0.000 0.438 66 E N -0.480 119.663 120.200 -0.095 0.000 2.481 66 E HA 0.281 4.631 4.350 0.000 0.000 0.198 66 E C 0.573 177.099 176.600 -0.124 0.000 1.027 66 E CA -0.206 56.161 56.400 -0.054 0.000 0.900 66 E CB 0.345 30.098 29.700 0.088 0.000 0.993 66 E HN 0.280 nan 8.360 nan 0.000 0.482 67 R N -0.924 119.347 120.500 -0.383 0.000 3.854 67 R HA -0.188 4.153 4.340 0.000 0.000 0.352 67 R C -1.091 174.643 176.300 -0.943 0.000 1.156 67 R CA 0.810 56.284 56.100 -1.044 0.000 0.917 67 R CB -2.544 27.331 30.300 -0.709 0.000 1.471 67 R HN 0.352 nan 8.270 nan 0.000 0.521 68 Y N -3.316 116.831 120.300 -0.255 0.000 2.512 68 Y HA 0.838 5.388 4.550 -0.001 0.000 0.348 68 Y C -0.335 175.771 175.900 0.344 0.000 0.990 68 Y CA -1.124 57.029 58.100 0.088 0.000 1.033 68 Y CB 2.130 40.608 38.460 0.031 0.000 1.259 68 Y HN -0.060 nan 8.280 nan 0.000 0.461 69 S N 2.489 118.511 115.700 0.537 0.000 2.599 69 S HA 0.828 5.298 4.470 0.000 0.000 0.294 69 S C -1.585 173.345 174.600 0.550 0.000 1.094 69 S CA -0.823 57.668 58.200 0.485 0.000 0.931 69 S CB 1.064 64.543 63.200 0.464 0.000 1.093 69 S HN 0.719 nan 8.310 nan 0.000 0.488 70 L N 3.142 124.586 121.223 0.368 0.000 2.528 70 L HA 0.502 4.843 4.340 0.000 0.000 0.267 70 L C -1.379 175.200 176.870 -0.485 0.000 0.961 70 L CA -0.638 54.177 54.840 -0.041 0.000 0.866 70 L CB 1.831 43.804 42.059 -0.143 0.000 1.248 70 L HN 0.479 nan 8.230 nan 0.000 0.404 71 L N 3.767 124.426 121.223 -0.940 0.000 2.276 71 L HA 0.484 4.824 4.340 0.000 0.000 0.286 71 L C -1.163 175.258 176.870 -0.748 0.000 1.061 71 L CA 0.242 54.450 54.840 -1.053 0.000 0.807 71 L CB 0.597 41.710 42.059 -1.577 0.000 1.177 71 L HN 0.254 nan 8.230 nan 0.000 0.429 72 Y N 5.430 125.529 120.300 -0.335 0.000 2.377 72 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 72 Y C -0.176 175.620 175.900 -0.174 0.000 1.011 72 Y CA -0.631 57.339 58.100 -0.216 0.000 1.093 72 Y CB 1.432 39.800 38.460 -0.155 0.000 1.201 72 Y HN 0.356 nan 8.280 nan 0.000 0.455 73 I N 3.288 123.844 120.570 -0.023 0.000 2.439 73 I HA 0.315 4.485 4.170 0.000 0.000 0.283 73 I C -0.539 175.573 176.117 -0.009 0.000 1.023 73 I CA -0.715 60.562 61.300 -0.038 0.000 1.100 73 I CB 1.403 39.331 38.000 -0.119 0.000 1.238 73 I HN 0.563 nan 8.210 nan 0.000 0.445 74 S N 3.152 118.857 115.700 0.007 0.000 2.610 74 S HA 0.348 4.818 4.470 0.000 0.000 0.273 74 S C 0.598 175.195 174.600 -0.005 0.000 1.274 74 S CA -0.541 57.660 58.200 0.000 0.000 1.023 74 S CB 1.601 64.799 63.200 -0.004 0.000 0.962 74 S HN 0.778 nan 8.310 nan 0.000 0.523 75 S N 1.455 117.151 115.700 -0.007 0.000 3.608 75 S HA -0.169 4.302 4.470 0.000 0.000 0.382 75 S C 0.213 174.809 174.600 -0.006 0.000 0.945 75 S CA 0.425 58.621 58.200 -0.006 0.000 1.256 75 S CB -1.901 61.296 63.200 -0.004 0.000 0.913 75 S HN 0.935 nan 8.310 nan 0.000 0.518 76 S N 2.786 118.479 115.700 -0.010 0.000 2.558 76 S HA 0.137 4.607 4.470 0.000 0.000 0.293 76 S C 0.296 174.896 174.600 -0.001 0.000 1.292 76 S CA -0.122 58.072 58.200 -0.009 0.000 1.063 76 S CB 0.501 63.691 63.200 -0.016 0.000 0.831 76 S HN 0.592 nan 8.310 nan 0.000 0.499 77 Q N 1.362 121.167 119.800 0.008 0.000 2.306 77 Q HA 0.285 4.625 4.340 0.000 0.000 0.265 77 Q C 1.586 177.599 176.000 0.023 0.000 1.022 77 Q CA -0.405 55.404 55.803 0.011 0.000 0.853 77 Q CB 1.171 29.916 28.738 0.012 0.000 1.327 77 Q HN 0.861 nan 8.270 nan 0.000 0.449 78 T N -2.385 112.179 114.554 0.017 0.000 2.760 78 T HA -0.219 4.131 4.350 0.000 0.000 0.269 78 T C 1.504 176.234 174.700 0.050 0.000 1.047 78 T CA 2.276 64.390 62.100 0.024 0.000 1.139 78 T CB -0.463 68.408 68.868 0.006 0.000 0.855 78 T HN 0.721 nan 8.240 nan 0.000 0.471 79 T N 0.089 114.675 114.554 0.053 0.000 2.962 79 T HA -0.069 4.281 4.350 0.000 0.000 0.270 79 T C 1.351 176.099 174.700 0.081 0.000 1.088 79 T CA 1.084 63.230 62.100 0.075 0.000 1.127 79 T CB -0.431 68.475 68.868 0.064 0.000 0.883 79 T HN 0.353 nan 8.240 nan 0.000 0.493 80 D N 1.791 122.234 120.400 0.071 0.000 2.371 80 D HA 0.095 4.735 4.640 0.000 0.000 0.221 80 D C 0.868 177.334 176.300 0.277 0.000 0.986 80 D CA 0.186 54.248 54.000 0.105 0.000 0.899 80 D CB -0.282 40.590 40.800 0.120 0.000 0.902 80 D HN 0.374 nan 8.370 nan 0.000 0.530 81 S N -0.154 115.668 115.700 0.205 0.000 2.563 81 S HA 0.400 4.870 4.470 0.000 0.000 0.269 81 S C 1.062 175.813 174.600 0.251 0.000 1.364 81 S CA 0.495 58.814 58.200 0.198 0.000 1.010 81 S CB 0.861 64.108 63.200 0.078 0.000 0.877 81 S HN 0.523 nan 8.310 nan 0.000 0.549 82 G N -0.688 108.179 108.800 0.111 0.000 2.306 82 G HA2 0.070 4.030 3.960 0.000 0.000 0.262 82 G HA3 0.070 4.030 3.960 0.000 0.000 0.262 82 G C -1.520 173.326 174.900 -0.091 0.000 1.263 82 G CA -0.516 44.532 45.100 -0.087 0.000 1.088 82 G HN 0.911 nan 8.290 nan 0.000 0.489 83 V N 0.520 120.251 119.914 -0.305 0.000 2.540 83 V HA 0.621 4.742 4.120 0.000 0.000 0.302 83 V C -1.014 174.859 176.094 -0.368 0.000 1.035 83 V CA -0.604 61.535 62.300 -0.269 0.000 0.873 83 V CB 1.525 33.145 31.823 -0.338 0.000 0.992 83 V HN 0.637 nan 8.190 nan 0.000 0.428 84 Y N 4.264 124.499 120.300 -0.108 0.000 2.385 84 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 84 Y C -0.264 175.667 175.900 0.052 0.000 0.965 84 Y CA -0.354 57.838 58.100 0.153 0.000 1.180 84 Y CB 1.093 39.720 38.460 0.279 0.000 1.139 84 Y HN 0.500 nan 8.280 nan 0.000 0.502 85 F N 2.859 123.100 119.950 0.485 0.000 2.421 85 F HA 0.478 5.006 4.527 0.001 0.000 0.337 85 F C 0.379 176.359 175.800 0.299 0.000 1.105 85 F CA -1.114 57.128 58.000 0.404 0.000 1.049 85 F CB 0.933 40.204 39.000 0.452 0.000 1.139 85 F HN 0.492 nan 8.300 nan 0.000 0.479 86 c N 2.661 121.306 118.600 0.075 0.000 2.366 86 c HA 0.989 5.560 4.570 0.000 0.000 0.345 86 c C -0.393 173.513 174.090 -0.306 0.000 1.209 86 c CA -0.365 55.652 56.329 -0.521 0.000 2.050 86 c CB 0.225 42.038 42.510 -1.162 0.000 2.359 86 c HN 1.088 nan 8.230 nan 0.000 0.527 87 A N 2.473 125.031 122.820 -0.436 0.000 2.574 87 A HA 0.966 5.286 4.320 0.000 0.000 0.297 87 A C -0.546 176.793 177.584 -0.408 0.000 1.062 87 A CA 0.134 51.819 52.037 -0.586 0.000 0.686 87 A CB 1.160 19.389 19.000 -1.285 0.000 1.285 87 A HN 2.416 nan 8.150 nan 0.000 0.403 88 A N 0.261 122.874 122.820 -0.346 0.000 2.483 88 A HA 0.889 5.210 4.320 0.000 0.000 0.286 88 A C -1.726 175.751 177.584 -0.179 0.000 1.207 88 A CA -0.539 51.338 52.037 -0.266 0.000 0.764 88 A CB 1.109 19.931 19.000 -0.295 0.000 1.341 88 A HN 1.361 nan 8.150 nan 0.000 0.428 89 L N 1.239 122.388 121.223 -0.124 0.000 2.316 89 L HA 0.446 4.786 4.340 0.000 0.000 0.280 89 L C -0.349 176.496 176.870 -0.042 0.000 1.006 89 L CA -0.246 54.552 54.840 -0.071 0.000 0.836 89 L CB 1.066 43.097 42.059 -0.047 0.000 1.221 89 L HN 0.598 nan 8.230 nan 0.000 0.418 90 I N 4.410 124.964 120.570 -0.027 0.000 2.906 90 I HA -0.108 4.062 4.170 0.000 0.000 0.302 90 I C 0.538 176.656 176.117 0.003 0.000 1.220 90 I CA 0.257 61.555 61.300 -0.003 0.000 1.441 90 I CB 0.095 38.095 38.000 0.001 0.000 1.336 90 I HN 0.518 nan 8.210 nan 0.000 0.565 91 Q N 5.434 125.243 119.800 0.015 0.000 2.286 91 Q HA 0.217 4.557 4.340 0.000 0.000 0.267 91 Q C 0.994 177.002 176.000 0.012 0.000 1.028 91 Q CA 0.829 56.642 55.803 0.017 0.000 0.901 91 Q CB 1.208 29.962 28.738 0.027 0.000 1.183 91 Q HN 1.034 nan 8.270 nan 0.000 0.392 92 G N 2.546 111.351 108.800 0.009 0.000 4.731 92 G HA2 -0.280 3.681 3.960 0.000 0.000 0.266 92 G HA3 -0.280 3.681 3.960 0.000 0.000 0.266 92 G C 0.014 174.916 174.900 0.004 0.000 1.635 92 G CA -0.219 44.885 45.100 0.007 0.000 1.229 92 G HN 0.905 nan 8.290 nan 0.000 0.663 93 A N 1.060 123.882 122.820 0.003 0.000 2.511 93 A HA 0.523 4.844 4.320 0.000 0.000 0.242 93 A C 0.777 178.360 177.584 -0.002 0.000 1.069 93 A CA 0.917 52.954 52.037 0.001 0.000 0.763 93 A CB 0.156 19.157 19.000 0.002 0.000 1.001 93 A HN 0.542 nan 8.150 nan 0.000 0.498 94 Q N 1.665 121.462 119.800 -0.005 0.000 2.735 94 Q HA 0.104 4.444 4.340 0.000 0.000 0.380 94 Q C -0.362 175.631 176.000 -0.011 0.000 1.060 94 Q CA 0.005 55.802 55.803 -0.010 0.000 1.025 94 Q CB 0.122 28.852 28.738 -0.012 0.000 1.350 94 Q HN 0.684 nan 8.270 nan 0.000 0.424 95 K N 1.728 122.122 120.400 -0.009 0.000 2.338 95 K HA 0.123 4.444 4.320 0.000 0.000 0.290 95 K C -0.344 176.246 176.600 -0.017 0.000 1.069 95 K CA -0.391 55.892 56.287 -0.007 0.000 0.941 95 K CB 0.373 32.873 32.500 -0.001 0.000 1.023 95 K HN 0.143 nan 8.250 nan 0.000 0.477 96 L N 5.078 126.292 121.223 -0.015 0.000 2.439 96 L HA 0.283 4.623 4.340 0.000 0.000 0.269 96 L C -1.013 175.844 176.870 -0.022 0.000 1.179 96 L CA 0.224 55.039 54.840 -0.043 0.000 0.828 96 L CB 1.359 43.414 42.059 -0.006 0.000 1.106 96 L HN 0.416 nan 8.230 nan 0.000 0.467 97 V N 4.972 124.812 119.914 -0.122 0.000 2.789 97 V HA 0.391 4.511 4.120 0.000 0.000 0.300 97 V C -1.203 174.798 176.094 -0.155 0.000 1.184 97 V CA -0.467 61.809 62.300 -0.041 0.000 0.930 97 V CB 1.835 33.640 31.823 -0.031 0.000 1.041 97 V HN 0.538 nan 8.190 nan 0.000 0.430 98 F N 2.746 122.649 119.950 -0.079 0.000 2.458 98 F HA 0.750 5.277 4.527 -0.000 0.000 0.336 98 F C 1.024 176.836 175.800 0.020 0.000 1.114 98 F CA -0.280 57.678 58.000 -0.069 0.000 0.987 98 F CB 2.000 40.870 39.000 -0.217 0.000 1.130 98 F HN 0.585 nan 8.300 nan 0.000 0.458 99 G N 1.575 110.516 108.800 0.236 0.000 2.667 99 G HA2 0.083 4.043 3.960 0.000 0.000 0.250 99 G HA3 0.083 4.043 3.960 0.000 0.000 0.250 99 G C 0.548 175.659 174.900 0.351 0.000 1.212 99 G CA -0.347 44.889 45.100 0.227 0.000 0.874 99 G HN 0.566 nan 8.290 nan 0.000 0.561 100 Q N -0.149 119.795 119.800 0.240 0.000 2.364 100 Q HA 0.085 4.426 4.340 0.000 0.000 0.209 100 Q C 1.538 177.655 176.000 0.196 0.000 0.977 100 Q CA 1.086 57.032 55.803 0.239 0.000 0.885 100 Q CB -0.528 28.289 28.738 0.132 0.000 0.941 100 Q HN 1.231 nan 8.270 nan 0.000 0.464 101 G N -0.360 108.496 108.800 0.093 0.000 2.746 101 G HA2 -0.186 3.775 3.960 0.000 0.000 0.685 101 G HA3 -0.186 3.775 3.960 0.000 0.000 0.685 101 G C -0.714 174.118 174.900 -0.114 0.000 1.350 101 G CA -0.278 44.672 45.100 -0.251 0.000 0.837 101 G HN 0.087 nan 8.290 nan 0.000 0.564 102 T N 1.653 116.164 114.554 -0.071 0.000 2.864 102 T HA 0.494 4.844 4.350 0.000 0.000 0.310 102 T C 0.642 175.366 174.700 0.040 0.000 1.040 102 T CA -0.580 61.538 62.100 0.029 0.000 0.977 102 T CB 0.687 69.616 68.868 0.101 0.000 0.976 102 T HN 0.662 nan 8.240 nan 0.000 0.459 103 R N 2.325 122.824 120.500 -0.002 0.000 2.446 103 R HA 0.206 4.546 4.340 0.000 0.000 0.325 103 R C -0.328 176.013 176.300 0.069 0.000 0.997 103 R CA -0.335 55.775 56.100 0.017 0.000 1.010 103 R CB -0.044 30.254 30.300 -0.003 0.000 0.946 103 R HN 0.337 nan 8.270 nan 0.000 0.422 104 L N 2.921 124.233 121.223 0.148 0.000 2.295 104 L HA 0.380 4.721 4.340 0.000 0.000 0.285 104 L C -0.640 176.298 176.870 0.113 0.000 1.035 104 L CA 0.258 55.181 54.840 0.138 0.000 0.806 104 L CB 2.079 44.257 42.059 0.197 0.000 1.214 104 L HN 0.487 nan 8.230 nan 0.000 0.426 105 T N 6.342 120.933 114.554 0.063 0.000 2.840 105 T HA 0.544 4.894 4.350 0.000 0.000 0.287 105 T C -0.547 174.175 174.700 0.037 0.000 0.991 105 T CA -0.272 61.856 62.100 0.047 0.000 0.964 105 T CB 1.086 69.972 68.868 0.030 0.000 0.954 105 T HN 0.261 nan 8.240 nan 0.000 0.438 106 I N 4.168 124.761 120.570 0.038 0.000 2.371 106 I HA 0.327 4.497 4.170 0.000 0.000 0.282 106 I C 0.073 176.196 176.117 0.009 0.000 1.031 106 I CA -1.074 60.239 61.300 0.022 0.000 1.180 106 I CB 0.555 38.571 38.000 0.026 0.000 1.336 106 I HN 0.497 nan 8.210 nan 0.000 0.467 107 N N 8.464 127.165 118.700 0.002 0.000 2.525 107 N HA 0.333 5.073 4.740 0.000 0.000 0.271 107 N C -2.311 173.181 175.510 -0.029 0.000 1.194 107 N CA -1.227 51.816 53.050 -0.010 0.000 0.964 107 N CB 0.624 39.110 38.487 -0.001 0.000 1.126 107 N HN 0.312 nan 8.380 nan 0.000 0.452 108 P HA 0.141 nan 4.420 nan 0.000 0.276 108 P C -0.820 176.434 177.300 -0.077 0.000 1.244 108 P CA -0.351 62.701 63.100 -0.080 0.000 0.801 108 P CB 0.747 32.367 31.700 -0.133 0.000 1.006 109 N N 1.324 119.979 118.700 -0.074 0.000 2.801 109 N HA 0.184 4.924 4.740 0.000 0.000 0.235 109 N C -0.300 175.170 175.510 -0.068 0.000 1.069 109 N CA -0.405 52.612 53.050 -0.055 0.000 0.946 109 N CB -0.410 38.057 38.487 -0.034 0.000 1.212 109 N HN 0.194 nan 8.380 nan 0.000 0.509 110 I N 3.566 124.088 120.570 -0.080 0.000 2.453 110 I HA -0.050 4.120 4.170 0.000 0.000 0.300 110 I C 1.573 177.674 176.117 -0.026 0.000 1.159 110 I CA 0.276 61.527 61.300 -0.083 0.000 1.379 110 I CB -0.204 37.729 38.000 -0.111 0.000 1.460 110 I HN 0.560 nan 8.210 nan 0.000 0.601 111 Q N 4.344 124.141 119.800 -0.005 0.000 2.002 111 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 111 Q C 0.304 176.319 176.000 0.026 0.000 0.988 111 Q CA 1.349 57.162 55.803 0.016 0.000 0.843 111 Q CB -0.135 28.621 28.738 0.030 0.000 0.908 111 Q HN 0.580 nan 8.270 nan 0.000 0.420 112 N N 2.222 120.950 118.700 0.047 0.000 2.955 112 N HA 0.288 5.028 4.740 0.000 0.000 0.242 112 N C -2.473 173.068 175.510 0.050 0.000 1.123 112 N CA -1.023 52.055 53.050 0.047 0.000 0.949 112 N CB 1.219 39.736 38.487 0.051 0.000 1.214 112 N HN 0.080 nan 8.380 nan 0.000 0.504 113 P HA 0.096 nan 4.420 nan 0.000 0.269 113 P C -0.297 177.027 177.300 0.041 0.000 1.209 113 P CA 0.194 63.309 63.100 0.026 0.000 0.776 113 P CB 0.748 32.466 31.700 0.030 0.000 0.876 114 D N 1.383 121.810 120.400 0.046 0.000 3.118 114 D HA 0.172 4.813 4.640 0.000 0.000 0.286 114 D C -2.569 173.775 176.300 0.073 0.000 1.255 114 D CA -1.794 52.241 54.000 0.059 0.000 0.748 114 D CB 0.106 40.948 40.800 0.070 0.000 1.332 114 D HN 0.128 nan 8.370 nan 0.000 0.575 115 P HA 0.367 nan 4.420 nan 0.000 0.265 115 P C -0.803 176.555 177.300 0.098 0.000 1.193 115 P CA -0.097 63.077 63.100 0.122 0.000 0.765 115 P CB 1.318 33.142 31.700 0.206 0.000 0.823 116 A N 2.814 125.664 122.820 0.050 0.000 2.589 116 A HA 0.533 4.854 4.320 0.000 0.000 0.296 116 A C -1.334 176.045 177.584 -0.342 0.000 1.062 116 A CA -0.578 51.322 52.037 -0.229 0.000 0.686 116 A CB 1.485 20.294 19.000 -0.318 0.000 1.282 116 A HN 0.244 nan 8.150 nan 0.000 0.404 117 V N 2.637 122.145 119.914 -0.677 0.000 2.326 117 V HA 0.452 4.572 4.120 0.000 0.000 0.281 117 V C -1.240 174.570 176.094 -0.473 0.000 1.015 117 V CA -0.298 61.729 62.300 -0.456 0.000 0.823 117 V CB 0.267 31.805 31.823 -0.476 0.000 1.009 117 V HN 0.722 nan 8.190 nan 0.000 0.436 118 Y N 2.181 122.506 120.300 0.041 0.000 2.457 118 Y HA 0.559 5.108 4.550 -0.001 0.000 0.333 118 Y C 0.394 176.346 175.900 0.086 0.000 1.119 118 Y CA -0.707 57.412 58.100 0.032 0.000 1.143 118 Y CB 1.297 39.788 38.460 0.052 0.000 1.230 118 Y HN 0.508 nan 8.280 nan 0.000 0.469 119 Q N 2.099 122.038 119.800 0.231 0.000 2.282 119 Q HA 0.627 4.967 4.340 0.000 0.000 0.260 119 Q C -2.018 174.076 176.000 0.156 0.000 0.964 119 Q CA -0.797 55.113 55.803 0.178 0.000 0.880 119 Q CB 1.118 29.928 28.738 0.121 0.000 1.286 119 Q HN 0.674 nan 8.270 nan 0.000 0.445 120 L N 3.071 124.384 121.223 0.151 0.000 2.381 120 L HA 0.585 4.926 4.340 0.000 0.000 0.268 120 L C -0.477 176.451 176.870 0.096 0.000 0.997 120 L CA -0.478 54.429 54.840 0.112 0.000 0.818 120 L CB 2.027 44.154 42.059 0.113 0.000 1.310 120 L HN 0.577 nan 8.230 nan 0.000 0.416 121 R N 0.275 120.816 120.500 0.068 0.000 2.787 121 R HA 0.382 4.722 4.340 0.000 0.000 0.271 121 R C -1.091 175.231 176.300 0.037 0.000 0.993 121 R CA -1.161 54.973 56.100 0.057 0.000 0.993 121 R CB 1.567 31.897 30.300 0.050 0.000 1.155 121 R HN 0.503 nan 8.270 nan 0.000 0.486 122 D N 0.708 121.125 120.400 0.029 0.000 2.458 122 D HA -0.029 4.611 4.640 0.000 0.000 0.243 122 D C 0.744 177.052 176.300 0.012 0.000 1.146 122 D CA 0.337 54.344 54.000 0.012 0.000 0.877 122 D CB 1.038 41.841 40.800 0.006 0.000 1.176 122 D HN 0.499 nan 8.370 nan 0.000 0.461 123 S N 3.193 118.896 115.700 0.006 0.000 2.428 123 S HA -0.098 4.372 4.470 0.000 0.000 0.230 123 S C 0.932 175.535 174.600 0.004 0.000 1.014 123 S CA 0.597 58.800 58.200 0.006 0.000 0.957 123 S CB 0.058 63.260 63.200 0.002 0.000 0.784 123 S HN 0.395 nan 8.310 nan 0.000 0.499 124 K N 2.668 123.069 120.400 0.001 0.000 2.183 124 K HA 0.344 4.664 4.320 0.000 0.000 0.272 124 K C -0.466 176.137 176.600 0.006 0.000 1.113 124 K CA -0.034 56.254 56.287 0.001 0.000 0.949 124 K CB 0.103 32.601 32.500 -0.004 0.000 1.365 124 K HN 0.192 nan 8.250 nan 0.000 0.420 125 S N 1.423 117.129 115.700 0.009 0.000 3.312 125 S HA -0.133 4.337 4.470 0.000 0.000 0.667 125 S C 0.468 175.080 174.600 0.019 0.000 0.777 125 S CA 0.307 58.516 58.200 0.014 0.000 1.365 125 S CB -0.609 62.599 63.200 0.012 0.000 1.146 125 S HN 0.791 nan 8.310 nan 0.000 0.726 126 S N 2.171 117.884 115.700 0.023 0.000 2.859 126 S HA 0.080 4.550 4.470 0.000 0.000 0.245 126 S C 1.172 175.795 174.600 0.038 0.000 1.008 126 S CA 0.294 58.512 58.200 0.029 0.000 1.089 126 S CB 0.053 63.270 63.200 0.028 0.000 0.798 126 S HN 0.824 nan 8.310 nan 0.000 0.477 127 D N 1.429 121.852 120.400 0.038 0.000 2.162 127 D HA -0.091 4.549 4.640 0.000 0.000 0.203 127 D C 0.328 176.666 176.300 0.063 0.000 0.967 127 D CA 0.631 54.660 54.000 0.048 0.000 0.840 127 D CB -0.244 40.581 40.800 0.042 0.000 0.972 127 D HN 0.223 nan 8.370 nan 0.000 0.482 128 K N 1.189 121.622 120.400 0.056 0.000 2.368 128 K HA 0.315 4.635 4.320 0.000 0.000 0.282 128 K C 0.103 176.753 176.600 0.082 0.000 1.035 128 K CA -0.041 56.287 56.287 0.068 0.000 0.973 128 K CB 1.205 33.726 32.500 0.034 0.000 0.957 128 K HN 0.188 nan 8.250 nan 0.000 0.474 129 S N 0.423 116.200 115.700 0.128 0.000 2.595 129 S HA 0.585 5.055 4.470 0.000 0.000 0.281 129 S C -0.610 174.125 174.600 0.225 0.000 1.117 129 S CA -0.988 57.303 58.200 0.153 0.000 0.873 129 S CB 1.958 65.249 63.200 0.152 0.000 1.108 129 S HN 0.263 nan 8.310 nan 0.000 0.477 130 V N 0.644 120.691 119.914 0.221 0.000 2.735 130 V HA 0.473 4.594 4.120 0.000 0.000 0.310 130 V C -0.849 175.440 176.094 0.324 0.000 1.061 130 V CA -0.620 61.852 62.300 0.287 0.000 0.913 130 V CB 1.729 33.653 31.823 0.169 0.000 1.005 130 V HN 1.189 nan 8.190 nan 0.000 0.428 131 c N 5.676 124.529 118.600 0.422 0.000 2.281 131 c HA 0.610 5.180 4.570 0.000 0.000 0.325 131 c C -0.078 174.329 174.090 0.527 0.000 1.282 131 c CA -0.745 55.844 56.329 0.433 0.000 1.640 131 c CB 0.376 43.154 42.510 0.446 0.000 2.288 131 c HN 0.678 nan 8.230 nan 0.000 0.507 132 L N 4.655 126.135 121.223 0.429 0.000 2.272 132 L HA 0.587 4.928 4.340 0.000 0.000 0.289 132 L C -0.695 176.389 176.870 0.357 0.000 1.032 132 L CA -0.085 54.996 54.840 0.402 0.000 0.810 132 L CB 0.294 42.550 42.059 0.328 0.000 1.205 132 L HN 0.620 nan 8.230 nan 0.000 0.422 133 F N 4.822 124.790 119.950 0.030 0.000 2.404 133 F HA 0.664 5.193 4.527 0.003 0.000 0.354 133 F C -0.197 175.665 175.800 0.103 0.000 1.122 133 F CA -0.353 57.490 58.000 -0.261 0.000 1.080 133 F CB 1.173 39.512 39.000 -1.101 0.000 1.131 133 F HN 0.524 nan 8.300 nan 0.000 0.471 134 T N 4.442 118.977 114.554 -0.033 0.000 2.916 134 T HA 0.417 4.767 4.350 0.000 0.000 0.305 134 T C -0.840 173.712 174.700 -0.247 0.000 1.119 134 T CA -0.306 61.716 62.100 -0.129 0.000 1.008 134 T CB 0.942 69.871 68.868 0.103 0.000 1.129 134 T HN 0.625 nan 8.240 nan 0.000 0.480 135 D N 0.577 120.697 120.400 -0.466 0.000 3.059 135 D HA -0.128 4.512 4.640 0.000 0.000 0.208 135 D C -0.065 176.041 176.300 -0.323 0.000 1.079 135 D CA 1.137 54.949 54.000 -0.313 0.000 0.986 135 D CB -2.062 38.726 40.800 -0.021 0.000 1.090 135 D HN 0.532 nan 8.370 nan 0.000 0.428 136 F N 1.268 121.018 119.950 -0.333 0.000 2.406 136 F HA 0.468 4.997 4.527 0.003 0.000 0.327 136 F C 1.195 176.901 175.800 -0.157 0.000 1.153 136 F CA -1.233 56.617 58.000 -0.250 0.000 1.218 136 F CB 0.387 39.157 39.000 -0.383 0.000 1.215 136 F HN -0.227 nan 8.300 nan 0.000 0.570 137 D N -0.239 120.213 120.400 0.086 0.000 2.393 137 D HA 0.120 4.760 4.640 0.000 0.000 0.246 137 D C 0.552 176.906 176.300 0.090 0.000 1.275 137 D CA -0.597 53.417 54.000 0.023 0.000 0.979 137 D CB 0.337 41.161 40.800 0.041 0.000 1.101 137 D HN 0.497 nan 8.370 nan 0.000 0.505 138 S N -0.994 114.729 115.700 0.038 0.000 2.607 138 S HA -0.063 4.407 4.470 0.000 0.000 0.224 138 S C 1.186 175.843 174.600 0.094 0.000 0.969 138 S CA 0.245 58.480 58.200 0.057 0.000 0.927 138 S CB -0.163 63.041 63.200 0.006 0.000 0.772 138 S HN 0.375 nan 8.310 nan 0.000 0.533 139 Q N 0.853 120.709 119.800 0.094 0.000 2.408 139 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 139 Q C 0.312 176.367 176.000 0.091 0.000 0.919 139 Q CA 0.363 56.213 55.803 0.079 0.000 0.932 139 Q CB -0.085 28.688 28.738 0.057 0.000 1.058 139 Q HN 0.219 nan 8.270 nan 0.000 0.517 140 T N 1.946 116.583 114.554 0.138 0.000 2.784 140 T HA 0.109 4.460 4.350 0.000 0.000 0.291 140 T C -0.068 174.647 174.700 0.026 0.000 0.942 140 T CA -0.107 62.045 62.100 0.087 0.000 1.161 140 T CB 0.060 68.991 68.868 0.106 0.000 0.885 140 T HN 0.056 nan 8.240 nan 0.000 0.534 141 N N 3.114 121.820 118.700 0.010 0.000 2.457 141 N HA 0.244 4.984 4.740 0.000 0.000 0.250 141 N C -0.625 174.889 175.510 0.007 0.000 0.982 141 N CA -0.344 52.716 53.050 0.017 0.000 0.941 141 N CB 1.460 39.968 38.487 0.035 0.000 1.120 141 N HN 0.283 nan 8.380 nan 0.000 0.505 142 V N 2.481 122.406 119.914 0.018 0.000 2.370 142 V HA 0.099 4.220 4.120 0.000 0.000 0.257 142 V C 0.927 177.081 176.094 0.100 0.000 1.064 142 V CA -0.174 62.176 62.300 0.082 0.000 0.975 142 V CB 0.202 32.111 31.823 0.144 0.000 1.067 142 V HN 0.531 nan 8.190 nan 0.000 0.485 143 S N 4.036 119.786 115.700 0.084 0.000 2.624 143 S HA 0.290 4.760 4.470 0.000 0.000 0.263 143 S C 0.266 174.898 174.600 0.054 0.000 1.287 143 S CA -0.606 57.628 58.200 0.056 0.000 0.990 143 S CB 0.758 63.977 63.200 0.032 0.000 0.950 143 S HN 0.732 nan 8.310 nan 0.000 0.561 144 Q N 0.675 120.490 119.800 0.024 0.000 2.316 144 Q HA 0.292 4.633 4.340 0.000 0.000 0.215 144 Q C 0.048 176.026 176.000 -0.037 0.000 1.020 144 Q CA -0.147 55.654 55.803 -0.004 0.000 0.970 144 Q CB 0.950 29.685 28.738 -0.005 0.000 1.187 144 Q HN 0.599 nan 8.270 nan 0.000 0.546 145 S N -0.447 115.206 115.700 -0.078 0.000 2.554 145 S HA 0.141 4.612 4.470 0.000 0.000 0.278 145 S C 0.828 175.371 174.600 -0.094 0.000 1.242 145 S CA -0.402 57.734 58.200 -0.108 0.000 1.051 145 S CB 0.717 63.807 63.200 -0.183 0.000 0.986 145 S HN 0.471 nan 8.310 nan 0.000 0.502 146 K N 1.676 122.028 120.400 -0.081 0.000 2.074 146 K HA -0.101 4.220 4.320 0.000 0.000 0.209 146 K C 0.380 176.926 176.600 -0.091 0.000 1.048 146 K CA 1.418 57.662 56.287 -0.071 0.000 0.926 146 K CB -0.031 32.434 32.500 -0.058 0.000 0.713 146 K HN 0.580 nan 8.250 nan 0.000 0.444 147 D N -1.026 119.299 120.400 -0.124 0.000 2.210 147 D HA 0.036 4.676 4.640 0.000 0.000 0.249 147 D C 0.626 176.795 176.300 -0.218 0.000 1.078 147 D CA -0.146 53.760 54.000 -0.156 0.000 0.875 147 D CB 1.629 42.329 40.800 -0.167 0.000 1.175 147 D HN 0.045 nan 8.370 nan 0.000 0.440 148 S N 2.158 117.741 115.700 -0.197 0.000 2.489 148 S HA -0.075 4.396 4.470 0.000 0.000 0.228 148 S C 0.893 175.270 174.600 -0.372 0.000 0.995 148 S CA 0.449 58.519 58.200 -0.218 0.000 0.934 148 S CB 0.147 63.272 63.200 -0.125 0.000 0.771 148 S HN 0.443 nan 8.310 nan 0.000 0.522 149 D N 1.116 121.281 120.400 -0.391 0.000 2.340 149 D HA 0.191 4.831 4.640 0.000 0.000 0.220 149 D C -0.260 175.537 176.300 -0.839 0.000 1.039 149 D CA 0.267 53.953 54.000 -0.524 0.000 0.866 149 D CB 0.679 41.303 40.800 -0.292 0.000 0.913 149 D HN 0.277 nan 8.370 nan 0.000 0.523 150 V N 1.818 121.253 119.914 -0.799 0.000 2.370 150 V HA 0.183 4.303 4.120 0.000 0.000 0.283 150 V C -0.668 174.862 176.094 -0.939 0.000 1.023 150 V CA -0.761 61.016 62.300 -0.872 0.000 0.857 150 V CB 0.920 32.425 31.823 -0.529 0.000 0.985 150 V HN -0.062 nan 8.190 nan 0.000 0.443 151 Y N 5.179 124.976 120.300 -0.840 0.000 2.328 151 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 151 Y C 0.157 175.611 175.900 -0.744 0.000 1.008 151 Y CA -1.059 56.452 58.100 -0.981 0.000 1.129 151 Y CB 1.266 38.579 38.460 -1.912 0.000 1.185 151 Y HN 0.438 nan 8.280 nan 0.000 0.476 152 I N 2.928 123.347 120.570 -0.251 0.000 2.499 152 I HA 0.311 4.481 4.170 0.000 0.000 0.288 152 I C -0.278 175.887 176.117 0.080 0.000 1.048 152 I CA -0.947 60.318 61.300 -0.058 0.000 1.062 152 I CB 2.321 40.295 38.000 -0.044 0.000 1.238 152 I HN 0.588 nan 8.210 nan 0.000 0.426 153 T N 0.372 115.058 114.554 0.221 0.000 2.909 153 T HA 0.301 4.651 4.350 0.000 0.000 0.289 153 T C -0.051 174.784 174.700 0.225 0.000 1.005 153 T CA -0.865 61.378 62.100 0.238 0.000 1.084 153 T CB 1.036 70.088 68.868 0.308 0.000 0.975 153 T HN 0.334 nan 8.240 nan 0.000 0.509 154 D N 2.058 122.561 120.400 0.172 0.000 2.449 154 D HA 0.107 4.747 4.640 0.000 0.000 0.236 154 D C 0.614 177.029 176.300 0.193 0.000 1.149 154 D CA 0.084 54.178 54.000 0.158 0.000 0.878 154 D CB 0.602 41.468 40.800 0.110 0.000 1.198 154 D HN 0.733 nan 8.370 nan 0.000 0.446 155 K N -0.108 120.418 120.400 0.209 0.000 2.380 155 K HA 0.286 4.607 4.320 0.000 0.000 0.267 155 K C 0.128 176.816 176.600 0.147 0.000 0.990 155 K CA -0.614 55.815 56.287 0.236 0.000 0.946 155 K CB 0.379 33.072 32.500 0.321 0.000 0.937 155 K HN 0.559 nan 8.250 nan 0.000 0.491 156 C N -1.073 118.294 119.300 0.112 0.000 3.236 156 C HA 0.693 5.153 4.460 0.000 0.000 0.312 156 C C -0.773 174.223 174.990 0.010 0.000 1.374 156 C CA -1.016 58.042 59.018 0.065 0.000 1.455 156 C CB 1.033 28.826 27.740 0.088 0.000 1.834 156 C HN 0.616 nan 8.230 nan 0.000 0.460 157 V N 3.446 123.360 119.914 0.001 0.000 2.328 157 V HA 0.450 4.570 4.120 0.000 0.000 0.278 157 V C 0.156 176.231 176.094 -0.032 0.000 1.021 157 V CA -0.265 62.006 62.300 -0.048 0.000 0.838 157 V CB 0.996 32.792 31.823 -0.046 0.000 0.999 157 V HN 0.917 nan 8.190 nan 0.000 0.447 158 L N 2.745 123.928 121.223 -0.067 0.000 2.322 158 L HA 0.781 5.122 4.340 0.000 0.000 0.279 158 L C -0.987 175.839 176.870 -0.073 0.000 1.036 158 L CA -0.228 54.589 54.840 -0.037 0.000 0.807 158 L CB 2.032 44.086 42.059 -0.010 0.000 1.226 158 L HN 0.492 nan 8.230 nan 0.000 0.433 159 D N 5.208 125.591 120.400 -0.027 0.000 2.381 159 D HA 0.354 4.994 4.640 0.000 0.000 0.235 159 D C -0.607 175.707 176.300 0.024 0.000 1.068 159 D CA -0.290 53.694 54.000 -0.026 0.000 0.832 159 D CB 1.478 42.273 40.800 -0.008 0.000 1.101 159 D HN 0.640 nan 8.370 nan 0.000 0.515 160 M N 4.543 124.183 119.600 0.068 0.000 2.923 160 M HA 0.242 4.723 4.480 0.000 0.000 0.311 160 M C 1.534 177.892 176.300 0.097 0.000 1.376 160 M CA -0.347 55.025 55.300 0.119 0.000 1.468 160 M CB 0.763 33.504 32.600 0.235 0.000 1.151 160 M HN 0.191 nan 8.290 nan 0.000 0.517 161 R N 0.213 120.747 120.500 0.057 0.000 2.103 161 R HA -0.159 4.182 4.340 0.000 0.000 0.242 161 R C 2.338 178.664 176.300 0.043 0.000 1.142 161 R CA 2.033 58.159 56.100 0.043 0.000 0.960 161 R CB -0.437 29.880 30.300 0.028 0.000 0.858 161 R HN 0.689 nan 8.270 nan 0.000 0.439 162 S N 0.398 116.121 115.700 0.039 0.000 2.423 162 S HA -0.099 4.371 4.470 0.000 0.000 0.231 162 S C 1.753 176.372 174.600 0.032 0.000 1.014 162 S CA 1.040 59.256 58.200 0.028 0.000 0.965 162 S CB -0.045 63.165 63.200 0.017 0.000 0.785 162 S HN 0.246 nan 8.310 nan 0.000 0.495 163 M N 1.496 121.128 119.600 0.053 0.000 2.453 163 M HA 0.228 4.708 4.480 0.000 0.000 0.239 163 M C -0.085 176.281 176.300 0.108 0.000 1.151 163 M CA -0.094 55.241 55.300 0.059 0.000 0.989 163 M CB -0.195 32.427 32.600 0.036 0.000 1.548 163 M HN 0.051 nan 8.290 nan 0.000 0.479 164 D N 2.227 122.682 120.400 0.091 0.000 2.956 164 D HA -0.253 4.388 4.640 0.000 0.000 0.206 164 D C -1.400 174.993 176.300 0.154 0.000 1.269 164 D CA 0.949 55.002 54.000 0.088 0.000 0.694 164 D CB -0.565 40.267 40.800 0.053 0.000 0.910 164 D HN 0.325 nan 8.370 nan 0.000 0.389 165 F N 2.036 121.976 119.950 -0.017 0.000 2.612 165 F HA 0.392 4.917 4.527 -0.004 0.000 0.332 165 F C -0.579 175.203 175.800 -0.029 0.000 1.167 165 F CA -0.925 57.061 58.000 -0.024 0.000 0.970 165 F CB 0.921 39.906 39.000 -0.024 0.000 1.234 165 F HN -0.180 nan 8.300 nan 0.000 0.453 166 K N 3.825 123.887 120.400 -0.564 0.000 2.110 166 K HA 0.739 5.060 4.320 0.000 0.000 0.263 166 K C -0.670 175.399 176.600 -0.884 0.000 0.975 166 K CA -0.834 55.120 56.287 -0.555 0.000 0.895 166 K CB 1.851 34.176 32.500 -0.291 0.000 1.060 166 K HN 0.648 nan 8.250 nan 0.000 0.448 167 S N 0.996 116.330 115.700 -0.609 0.000 2.556 167 S HA 0.376 4.846 4.470 0.000 0.000 0.271 167 S C -1.179 173.192 174.600 -0.382 0.000 1.135 167 S CA -1.097 56.783 58.200 -0.533 0.000 0.858 167 S CB 1.163 64.110 63.200 -0.422 0.000 1.114 167 S HN 0.655 nan 8.310 nan 0.000 0.468 168 N N 0.721 119.114 118.700 -0.513 0.000 2.405 168 N HA 0.731 5.471 4.740 0.000 0.000 0.299 168 N C -1.093 174.049 175.510 -0.614 0.000 1.075 168 N CA -0.592 52.096 53.050 -0.604 0.000 0.884 168 N CB 1.781 39.644 38.487 -1.040 0.000 1.194 168 N HN 0.851 nan 8.380 nan 0.000 0.491 169 S N 0.148 115.705 115.700 -0.238 0.000 2.536 169 S HA 0.819 5.289 4.470 0.000 0.000 0.271 169 S C -1.294 173.448 174.600 0.236 0.000 1.134 169 S CA -0.953 57.247 58.200 0.000 0.000 0.897 169 S CB 1.837 65.064 63.200 0.044 0.000 1.094 169 S HN 0.588 nan 8.310 nan 0.000 0.473 170 A N 1.928 124.966 122.820 0.364 0.000 2.371 170 A HA 0.795 5.115 4.320 0.000 0.000 0.311 170 A C -0.720 177.186 177.584 0.536 0.000 1.068 170 A CA -0.831 51.465 52.037 0.433 0.000 0.744 170 A CB 1.404 20.704 19.000 0.501 0.000 1.239 170 A HN 1.034 nan 8.150 nan 0.000 0.435 171 V N 1.374 121.593 119.914 0.508 0.000 2.481 171 V HA 0.703 4.823 4.120 0.000 0.000 0.286 171 V C 0.578 177.035 176.094 0.605 0.000 1.042 171 V CA -0.041 62.596 62.300 0.563 0.000 0.928 171 V CB 1.216 33.307 31.823 0.446 0.000 0.986 171 V HN 1.222 nan 8.190 nan 0.000 0.462 172 A N 4.775 127.934 122.820 0.566 0.000 2.374 172 A HA 0.996 5.317 4.320 0.000 0.000 0.317 172 A C -1.178 176.686 177.584 0.467 0.000 1.094 172 A CA -0.599 51.593 52.037 0.257 0.000 0.765 172 A CB 1.439 20.238 19.000 -0.335 0.000 1.268 172 A HN 1.327 nan 8.150 nan 0.000 0.438 173 W N 0.689 121.996 121.300 0.012 0.000 3.005 173 W HA 0.772 5.431 4.660 -0.000 0.000 0.343 173 W C -0.814 175.428 176.519 -0.460 0.000 1.243 173 W CA -0.148 57.135 57.345 -0.104 0.000 1.186 173 W CB 0.677 30.177 29.460 0.066 0.000 1.453 173 W HN 1.322 nan 8.180 nan 0.000 0.575 174 S N -0.019 115.415 115.700 -0.443 0.000 2.643 174 S HA 0.332 4.802 4.470 0.000 0.000 0.266 174 S C -1.143 173.402 174.600 -0.093 0.000 1.130 174 S CA -0.164 57.739 58.200 -0.494 0.000 0.817 174 S CB 0.547 63.126 63.200 -1.035 0.000 1.107 174 S HN 0.970 nan 8.310 nan 0.000 0.471 175 N N 0.619 119.295 118.700 -0.040 0.000 2.160 175 N HA 0.243 4.983 4.740 0.000 0.000 0.226 175 N C -0.603 174.924 175.510 0.028 0.000 1.256 175 N CA -0.481 52.601 53.050 0.053 0.000 0.890 175 N CB 0.082 38.627 38.487 0.096 0.000 1.116 175 N HN 0.421 nan 8.380 nan 0.000 0.517 176 K N 1.061 121.444 120.400 -0.028 0.000 2.472 176 K HA -0.010 4.311 4.320 0.000 0.000 0.280 176 K C 0.970 177.613 176.600 0.071 0.000 1.028 176 K CA 0.397 56.684 56.287 -0.000 0.000 1.045 176 K CB 0.629 33.105 32.500 -0.041 0.000 0.902 176 K HN 0.340 nan 8.250 nan 0.000 0.478 177 S N 1.834 117.569 115.700 0.058 0.000 2.474 177 S HA -0.132 4.339 4.470 0.000 0.000 0.235 177 S C 0.905 175.550 174.600 0.074 0.000 0.997 177 S CA 1.253 59.495 58.200 0.069 0.000 0.949 177 S CB 0.005 63.231 63.200 0.044 0.000 0.766 177 S HN 0.721 nan 8.310 nan 0.000 0.517 178 D N 0.299 120.741 120.400 0.070 0.000 3.072 178 D HA 0.130 4.771 4.640 0.000 0.000 0.250 178 D C -0.604 175.763 176.300 0.113 0.000 1.304 178 D CA -0.739 53.296 54.000 0.058 0.000 0.861 178 D CB -0.831 39.984 40.800 0.024 0.000 1.062 178 D HN 0.406 nan 8.370 nan 0.000 0.481 179 F N 0.996 120.927 119.950 -0.031 0.000 2.507 179 F HA 0.635 5.162 4.527 -0.000 0.000 0.328 179 F C -1.306 174.486 175.800 -0.013 0.000 1.136 179 F CA -0.665 57.311 58.000 -0.039 0.000 0.930 179 F CB 1.623 40.592 39.000 -0.051 0.000 1.166 179 F HN 0.115 nan 8.300 nan 0.000 0.436 180 A N 3.757 126.176 122.820 -0.669 0.000 2.485 180 A HA 0.509 4.829 4.320 0.000 0.000 0.292 180 A C 0.136 177.269 177.584 -0.751 0.000 1.147 180 A CA -0.573 51.119 52.037 -0.575 0.000 0.750 180 A CB 0.780 19.630 19.000 -0.250 0.000 1.331 180 A HN 0.926 nan 8.150 nan 0.000 0.419 181 c N 0.236 118.604 118.600 -0.386 0.000 2.472 181 c HA 0.205 4.775 4.570 0.000 0.000 0.278 181 c C 2.847 176.942 174.090 0.008 0.000 1.447 181 c CA 0.869 57.094 56.329 -0.173 0.000 1.773 181 c CB -1.707 40.818 42.510 0.024 0.000 1.793 181 c HN 0.880 nan 8.230 nan 0.000 0.544 182 A N 2.825 125.604 122.820 -0.069 0.000 1.877 182 A HA -0.186 4.134 4.320 0.000 0.000 0.216 182 A C 1.668 179.171 177.584 -0.135 0.000 1.186 182 A CA 2.270 54.244 52.037 -0.106 0.000 0.620 182 A CB -0.458 18.419 19.000 -0.206 0.000 0.822 182 A HN 0.723 nan 8.150 nan 0.000 0.443 183 N N -0.853 117.748 118.700 -0.165 0.000 2.184 183 N HA 0.389 5.130 4.740 0.000 0.000 0.206 183 N C 1.099 176.533 175.510 -0.128 0.000 1.151 183 N CA 0.690 53.659 53.050 -0.134 0.000 0.878 183 N CB -0.177 38.227 38.487 -0.137 0.000 1.014 183 N HN 0.303 nan 8.380 nan 0.000 0.512 184 A N 0.558 123.249 122.820 -0.215 0.000 1.927 184 A HA -0.135 4.185 4.320 0.000 0.000 0.220 184 A C 1.162 178.526 177.584 -0.368 0.000 1.185 184 A CA 1.464 53.348 52.037 -0.254 0.000 0.639 184 A CB -0.765 18.028 19.000 -0.344 0.000 0.820 184 A HN 0.329 nan 8.150 nan 0.000 0.451 185 F N -0.472 119.448 119.950 -0.050 0.000 2.724 185 F HA 0.094 4.623 4.527 0.002 0.000 0.306 185 F C 1.861 177.584 175.800 -0.128 0.000 1.100 185 F CA 0.277 58.202 58.000 -0.125 0.000 1.255 185 F CB -0.001 38.793 39.000 -0.343 0.000 1.072 185 F HN 0.380 nan 8.300 nan 0.000 0.589 186 N N 0.884 119.613 118.700 0.048 0.000 2.585 186 N HA -0.224 4.517 4.740 0.000 0.000 0.188 186 N C 1.112 176.613 175.510 -0.015 0.000 1.102 186 N CA 1.028 54.077 53.050 -0.003 0.000 0.920 186 N CB -0.986 37.468 38.487 -0.055 0.000 0.963 186 N HN 0.464 nan 8.380 nan 0.000 0.447 187 N N -0.251 118.440 118.700 -0.015 0.000 2.459 187 N HA -0.061 4.680 4.740 0.000 0.000 0.181 187 N C -0.274 175.235 175.510 -0.001 0.000 1.046 187 N CA 0.118 53.157 53.050 -0.018 0.000 0.904 187 N CB 0.229 38.695 38.487 -0.035 0.000 0.964 187 N HN 0.158 nan 8.380 nan 0.000 0.444 188 S N 0.196 115.908 115.700 0.020 0.000 2.719 188 S HA 0.442 4.912 4.470 0.000 0.000 0.285 188 S C 0.176 174.779 174.600 0.005 0.000 1.137 188 S CA -0.642 57.574 58.200 0.027 0.000 1.012 188 S CB 1.118 64.360 63.200 0.069 0.000 1.134 188 S HN 0.163 nan 8.310 nan 0.000 0.544 189 I N 2.599 123.171 120.570 0.004 0.000 2.361 189 I HA 0.325 4.496 4.170 0.000 0.000 0.282 189 I C -0.353 175.765 176.117 0.002 0.000 1.075 189 I CA -0.399 60.904 61.300 0.005 0.000 1.205 189 I CB 0.100 38.108 38.000 0.013 0.000 1.406 189 I HN 0.422 nan 8.210 nan 0.000 0.481 190 I N 3.381 123.945 120.570 -0.010 0.000 2.525 190 I HA 0.686 4.857 4.170 0.000 0.000 0.301 190 I C -2.499 173.658 176.117 0.068 0.000 0.992 190 I CA -2.606 58.694 61.300 -0.001 0.000 1.162 190 I CB 0.578 38.464 38.000 -0.191 0.000 1.332 190 I HN 0.171 nan 8.210 nan 0.000 0.458 191 P HA 0.121 nan 4.420 nan 0.000 0.264 191 P C 0.607 177.979 177.300 0.120 0.000 1.183 191 P CA 0.094 63.265 63.100 0.118 0.000 0.763 191 P CB 0.545 32.333 31.700 0.146 0.000 0.807 192 E N 1.595 121.852 120.200 0.095 0.000 2.147 192 E HA -0.241 4.109 4.350 0.000 0.000 0.199 192 E C 0.562 177.238 176.600 0.126 0.000 1.005 192 E CA 1.678 58.134 56.400 0.093 0.000 0.810 192 E CB -0.139 29.600 29.700 0.065 0.000 0.736 192 E HN 0.641 nan 8.360 nan 0.000 0.460 193 D N -0.166 120.309 120.400 0.125 0.000 2.615 193 D HA 0.004 4.644 4.640 0.000 0.000 0.236 193 D C -0.453 175.942 176.300 0.158 0.000 1.233 193 D CA -0.177 53.904 54.000 0.135 0.000 0.829 193 D CB -0.193 40.662 40.800 0.092 0.000 1.024 193 D HN -0.269 nan 8.370 nan 0.000 0.490 194 T N 1.380 116.042 114.554 0.180 0.000 2.867 194 T HA -0.018 4.332 4.350 0.000 0.000 0.297 194 T C -0.116 174.594 174.700 0.017 0.000 0.989 194 T CA -0.258 61.882 62.100 0.067 0.000 1.159 194 T CB -0.001 68.837 68.868 -0.050 0.000 0.928 194 T HN 0.100 nan 8.240 nan 0.000 0.538 195 F N 4.894 124.710 119.950 -0.223 0.000 2.519 195 F HA 0.296 4.823 4.527 0.000 0.000 0.375 195 F C -0.643 174.901 175.800 -0.427 0.000 1.084 195 F CA -1.594 56.286 58.000 -0.200 0.000 1.147 195 F CB -0.615 38.302 39.000 -0.139 0.000 1.088 195 F HN 0.433 nan 8.300 nan 0.000 0.555 196 F N 7.281 127.100 119.950 -0.218 0.000 2.359 196 F HA 0.384 4.912 4.527 0.002 0.000 0.370 196 F C -1.980 173.549 175.800 -0.452 0.000 1.077 196 F CA -2.027 55.780 58.000 -0.321 0.000 1.136 196 F CB 0.223 39.140 39.000 -0.138 0.000 1.387 196 F HN 0.346 nan 8.300 nan 0.000 0.468 197 P HA 0.508 nan 4.420 nan 0.000 0.278 197 P C -0.272 176.957 177.300 -0.118 0.000 1.238 197 P CA -0.064 62.776 63.100 -0.433 0.000 0.794 197 P CB 1.272 32.668 31.700 -0.507 0.000 0.955 198 S N 0.000 115.679 115.700 -0.035 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.201 58.200 0.002 0.000 1.107 198 S CB 0.000 63.202 63.200 0.003 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517