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 3ij2_1_Y DATA FIRST_RESID 2 DATA SEQUENCE ETcSTGLYTH SGEccKAcNL GEGVAQPcGA DQTVcEPcLD SVTFSDVVSA DATA SEQUENCE TEPcKPcTEc LGLQSMSAPc VEADDAVcRc AYGYYQDEET GHcEAcSVcE DATA SEQUENCE VGSGLVFScQ DKQNTVcEEc PEGTYSDEAN HVDPcLPcTV cEDTERQLRE DATA SEQUENCE cTPWADAEcE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.633 176.600 0.055 0.000 1.382 2 E CA 0.000 56.423 56.400 0.038 0.000 0.976 2 E CB 0.000 29.726 29.700 0.044 0.000 0.812 3 T N 1.228 115.809 114.554 0.045 0.000 2.866 3 T HA -0.018 4.329 4.350 -0.005 0.000 0.293 3 T C 0.435 175.157 174.700 0.037 0.000 1.005 3 T CA 0.235 62.368 62.100 0.055 0.000 1.162 3 T CB 0.310 69.199 68.868 0.035 0.000 0.968 3 T HN 0.510 nan 8.240 nan 0.000 0.530 4 c N 4.546 123.179 118.600 0.054 0.000 2.566 4 c HA 0.236 4.803 4.570 -0.005 0.000 0.393 4 c C 1.973 176.017 174.090 -0.076 0.000 1.309 4 c CA -0.338 55.942 56.329 -0.083 0.000 1.801 4 c CB -1.009 41.278 42.510 -0.372 0.000 2.493 4 c HN 1.043 nan 8.230 nan 0.000 0.575 5 S N 3.263 118.913 115.700 -0.084 0.000 2.377 5 S HA -0.116 4.351 4.470 -0.005 0.000 0.223 5 S C 1.781 176.331 174.600 -0.084 0.000 1.030 5 S CA 1.662 59.825 58.200 -0.061 0.000 0.970 5 S CB -0.364 62.807 63.200 -0.049 0.000 0.830 5 S HN 0.925 nan 8.310 nan 0.000 0.473 6 T N 0.914 115.387 114.554 -0.135 0.000 2.746 6 T HA 0.160 4.507 4.350 -0.005 0.000 0.267 6 T C 1.862 176.480 174.700 -0.135 0.000 1.039 6 T CA 1.382 63.399 62.100 -0.138 0.000 1.142 6 T CB -0.853 67.909 68.868 -0.177 0.000 0.866 6 T HN 0.682 nan 8.240 nan 0.000 0.444 7 G N 0.667 109.347 108.800 -0.200 0.000 2.195 7 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.246 7 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.246 7 G C 0.023 174.846 174.900 -0.127 0.000 0.984 7 G CA -0.122 44.913 45.100 -0.108 0.000 0.633 7 G HN 0.513 nan 8.290 nan 0.000 0.525 8 L N 0.133 121.196 121.223 -0.266 0.000 2.325 8 L HA 0.743 5.080 4.340 -0.005 0.000 0.278 8 L C -0.289 176.349 176.870 -0.387 0.000 1.023 8 L CA -1.334 53.398 54.840 -0.180 0.000 0.811 8 L CB 1.417 43.404 42.059 -0.121 0.000 1.249 8 L HN 0.130 nan 8.230 nan 0.000 0.431 9 Y N 0.254 120.527 120.300 -0.044 0.000 2.409 9 Y HA 0.272 4.818 4.550 -0.006 0.000 0.343 9 Y C 0.654 176.504 175.900 -0.083 0.000 0.973 9 Y CA -0.596 57.477 58.100 -0.045 0.000 1.064 9 Y CB 2.188 40.635 38.460 -0.021 0.000 1.207 9 Y HN 0.453 nan 8.280 nan 0.000 0.452 10 T N 0.705 115.288 114.554 0.048 0.000 2.855 10 T HA -0.022 4.325 4.350 -0.005 0.000 0.314 10 T C 1.183 175.888 174.700 0.009 0.000 1.077 10 T CA 0.294 62.368 62.100 -0.044 0.000 1.095 10 T CB 0.344 69.203 68.868 -0.015 0.000 0.987 10 T HN 0.831 nan 8.240 nan 0.000 0.546 11 H N 1.240 120.340 119.070 0.051 0.000 2.353 11 H HA -0.088 4.468 4.556 0.000 0.000 0.298 11 H C 2.461 177.809 175.328 0.033 0.000 1.103 11 H CA 1.781 57.852 56.048 0.038 0.000 1.293 11 H CB -0.038 29.738 29.762 0.023 0.000 1.372 11 H HN 0.673 nan 8.280 nan 0.000 0.501 12 S N -0.442 115.347 115.700 0.148 0.000 2.571 12 S HA -0.039 4.428 4.470 -0.005 0.000 0.245 12 S C 1.975 176.619 174.600 0.072 0.000 0.976 12 S CA 0.696 58.949 58.200 0.089 0.000 0.954 12 S CB -0.281 62.959 63.200 0.067 0.000 0.756 12 S HN 0.801 nan 8.310 nan 0.000 0.535 13 G N 0.513 109.366 108.800 0.088 0.000 2.284 13 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.230 13 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.230 13 G C -0.039 174.952 174.900 0.151 0.000 1.021 13 G CA 0.058 45.201 45.100 0.071 0.000 0.619 13 G HN 0.579 nan 8.290 nan 0.000 0.510 14 E N -0.040 120.241 120.200 0.136 0.000 2.428 14 E HA 0.340 4.687 4.350 -0.005 0.000 0.257 14 E C 0.519 177.234 176.600 0.192 0.000 1.197 14 E CA 0.183 56.670 56.400 0.145 0.000 0.974 14 E CB 0.844 30.585 29.700 0.069 0.000 0.976 14 E HN 0.374 nan 8.360 nan 0.000 0.463 15 c N 1.720 120.374 118.600 0.090 0.000 2.536 15 c HA 0.228 4.795 4.570 -0.005 0.000 0.396 15 c C 0.367 174.373 174.090 -0.139 0.000 1.279 15 c CA -0.712 55.543 56.329 -0.123 0.000 2.148 15 c CB -0.508 41.933 42.510 -0.114 0.000 2.584 15 c HN 0.620 nan 8.230 nan 0.000 0.579 16 c N 5.696 124.158 118.600 -0.230 0.000 2.452 16 c HA 0.313 4.881 4.570 -0.005 0.000 0.379 16 c C 0.376 174.393 174.090 -0.121 0.000 1.275 16 c CA -0.464 55.774 56.329 -0.150 0.000 2.056 16 c CB -0.050 42.365 42.510 -0.159 0.000 2.506 16 c HN 0.806 nan 8.230 nan 0.000 0.560 17 K N 2.736 123.087 120.400 -0.082 0.000 2.378 17 K HA 0.392 4.709 4.320 -0.005 0.000 0.288 17 K C 0.311 176.872 176.600 -0.064 0.000 1.057 17 K CA 0.105 56.354 56.287 -0.064 0.000 0.971 17 K CB 0.551 33.023 32.500 -0.046 0.000 0.975 17 K HN 0.817 nan 8.250 nan 0.000 0.475 18 A N 2.605 125.388 122.820 -0.062 0.000 2.386 18 A HA 0.157 4.474 4.320 -0.005 0.000 0.248 18 A C -0.197 177.360 177.584 -0.045 0.000 1.082 18 A CA -0.564 51.439 52.037 -0.057 0.000 0.789 18 A CB 0.440 19.408 19.000 -0.054 0.000 1.025 18 A HN 0.835 nan 8.150 nan 0.000 0.490 19 c N 2.580 121.154 118.600 -0.044 0.000 2.265 19 c HA 0.325 4.892 4.570 -0.005 0.000 0.332 19 c C 1.181 175.251 174.090 -0.032 0.000 1.248 19 c CA -0.867 55.440 56.329 -0.038 0.000 1.727 19 c CB -1.317 41.167 42.510 -0.043 0.000 2.348 19 c HN 1.041 nan 8.230 nan 0.000 0.519 20 N N 3.206 121.892 118.700 -0.024 0.000 2.294 20 N HA 0.245 4.982 4.740 -0.005 0.000 0.275 20 N C -0.591 174.913 175.510 -0.010 0.000 1.291 20 N CA -0.885 52.156 53.050 -0.015 0.000 0.933 20 N CB 0.286 38.767 38.487 -0.010 0.000 1.096 20 N HN 0.293 nan 8.380 nan 0.000 0.525 21 L N 0.064 121.289 121.223 0.003 0.000 2.462 21 L HA 0.122 4.459 4.340 -0.005 0.000 0.272 21 L C 1.595 178.478 176.870 0.021 0.000 1.166 21 L CA 1.053 55.904 54.840 0.019 0.000 0.880 21 L CB -0.518 41.559 42.059 0.030 0.000 1.142 21 L HN 1.107 nan 8.230 nan 0.000 0.473 22 G N 2.924 111.742 108.800 0.029 0.000 2.176 22 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.253 22 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.253 22 G C 0.291 175.194 174.900 0.005 0.000 0.979 22 G CA -0.107 45.011 45.100 0.030 0.000 0.641 22 G HN 0.605 nan 8.290 nan 0.000 0.530 23 E N 0.105 120.298 120.200 -0.011 0.000 2.218 23 E HA 0.550 4.897 4.350 -0.005 0.000 0.263 23 E C 0.322 176.896 176.600 -0.044 0.000 0.879 23 E CA -0.181 56.205 56.400 -0.024 0.000 0.762 23 E CB 1.687 31.375 29.700 -0.019 0.000 1.166 23 E HN 0.386 nan 8.360 nan 0.000 0.415 24 G N 1.127 109.895 108.800 -0.053 0.000 2.489 24 G HA2 0.417 4.374 3.960 -0.005 0.000 0.327 24 G HA3 0.417 4.374 3.960 -0.005 0.000 0.327 24 G C -0.370 174.497 174.900 -0.055 0.000 1.189 24 G CA -0.532 44.525 45.100 -0.071 0.000 0.962 24 G HN 0.319 nan 8.290 nan 0.000 0.486 25 V N 1.244 121.123 119.914 -0.058 0.000 2.529 25 V HA 0.322 4.439 4.120 -0.005 0.000 0.292 25 V C 1.260 177.329 176.094 -0.040 0.000 1.028 25 V CA 0.754 63.026 62.300 -0.048 0.000 1.074 25 V CB 0.620 32.413 31.823 -0.049 0.000 0.958 25 V HN 0.988 nan 8.190 nan 0.000 0.481 26 A N 4.341 127.141 122.820 -0.033 0.000 1.909 26 A HA 0.212 4.529 4.320 -0.005 0.000 0.209 26 A C 1.040 178.611 177.584 -0.022 0.000 1.247 26 A CA 0.463 52.485 52.037 -0.026 0.000 0.660 26 A CB 0.113 19.100 19.000 -0.021 0.000 0.910 26 A HN 0.680 nan 8.150 nan 0.000 0.465 27 Q N 0.240 120.027 119.800 -0.022 0.000 2.275 27 Q HA 0.420 4.757 4.340 -0.005 0.000 0.266 27 Q C -2.976 173.009 176.000 -0.026 0.000 1.002 27 Q CA -2.668 53.123 55.803 -0.019 0.000 0.761 27 Q CB 2.347 31.078 28.738 -0.012 0.000 1.255 27 Q HN 0.221 nan 8.270 nan 0.000 0.446 28 P HA -0.022 nan 4.420 nan 0.000 0.270 28 P C -0.102 177.166 177.300 -0.053 0.000 1.227 28 P CA -0.121 62.955 63.100 -0.041 0.000 0.788 28 P CB 0.415 32.093 31.700 -0.037 0.000 0.926 29 c N 0.295 118.850 118.600 -0.075 0.000 2.756 29 c HA 0.522 5.089 4.570 -0.005 0.000 0.504 29 c C 1.646 175.630 174.090 -0.176 0.000 1.028 29 c CA -0.073 56.197 56.329 -0.098 0.000 1.167 29 c CB -1.514 40.938 42.510 -0.097 0.000 1.444 29 c HN 0.616 nan 8.230 nan 0.000 0.577 30 G N 2.065 110.772 108.800 -0.155 0.000 2.672 30 G HA2 0.363 4.321 3.960 -0.005 0.000 0.200 30 G HA3 0.363 4.321 3.960 -0.005 0.000 0.200 30 G C 1.553 176.330 174.900 -0.205 0.000 1.819 30 G CA 0.480 45.419 45.100 -0.269 0.000 0.902 30 G HN 0.807 nan 8.290 nan 0.000 0.512 31 A N 0.070 122.986 122.820 0.160 0.000 1.869 31 A HA -0.014 4.303 4.320 -0.005 0.000 0.218 31 A C 1.343 178.985 177.584 0.098 0.000 1.203 31 A CA 2.200 54.377 52.037 0.234 0.000 0.638 31 A CB -0.623 18.456 19.000 0.133 0.000 0.831 31 A HN 0.485 nan 8.150 nan 0.000 0.450 32 D N -2.011 118.409 120.400 0.032 0.000 2.627 32 D HA 0.345 4.982 4.640 -0.005 0.000 0.259 32 D C -0.049 176.239 176.300 -0.020 0.000 1.164 32 D CA -0.684 53.322 54.000 0.010 0.000 1.087 32 D CB -0.033 40.773 40.800 0.011 0.000 1.217 32 D HN 0.135 nan 8.370 nan 0.000 0.630 33 Q N 0.284 120.073 119.800 -0.017 0.000 2.526 33 Q HA 0.204 4.541 4.340 -0.005 0.000 0.207 33 Q C -0.264 175.715 176.000 -0.036 0.000 1.078 33 Q CA 0.247 56.032 55.803 -0.030 0.000 1.041 33 Q CB 0.254 28.978 28.738 -0.022 0.000 1.228 33 Q HN 0.370 nan 8.270 nan 0.000 0.603 34 T N 0.106 114.634 114.554 -0.043 0.000 2.919 34 T HA 0.214 4.561 4.350 -0.005 0.000 0.302 34 T C -0.107 174.575 174.700 -0.031 0.000 1.031 34 T CA -0.470 61.605 62.100 -0.042 0.000 1.127 34 T CB 0.702 69.540 68.868 -0.049 0.000 0.952 34 T HN 0.354 nan 8.240 nan 0.000 0.540 35 V N 3.644 123.542 119.914 -0.027 0.000 2.328 35 V HA 0.386 4.503 4.120 -0.005 0.000 0.278 35 V C -0.324 175.755 176.094 -0.024 0.000 1.021 35 V CA -0.727 61.560 62.300 -0.022 0.000 0.838 35 V CB -0.215 31.598 31.823 -0.016 0.000 0.999 35 V HN 1.127 nan 8.190 nan 0.000 0.447 36 c N 6.195 124.782 118.600 -0.023 0.000 2.365 36 c HA 0.819 5.386 4.570 -0.005 0.000 0.351 36 c C -0.228 173.850 174.090 -0.019 0.000 1.240 36 c CA -0.420 55.894 56.329 -0.024 0.000 2.062 36 c CB 0.628 43.124 42.510 -0.024 0.000 2.387 36 c HN 1.017 nan 8.230 nan 0.000 0.537 37 E N 2.222 122.410 120.200 -0.020 0.000 2.256 37 E HA 0.545 4.892 4.350 -0.005 0.000 0.268 37 E C -3.076 173.516 176.600 -0.014 0.000 0.877 37 E CA -2.205 54.186 56.400 -0.015 0.000 0.757 37 E CB 0.309 30.000 29.700 -0.014 0.000 1.183 37 E HN 0.218 nan 8.360 nan 0.000 0.418 38 P HA -0.005 nan 4.420 nan 0.000 0.267 38 P C -0.368 176.932 177.300 0.000 0.000 1.200 38 P CA -0.315 62.785 63.100 -0.002 0.000 0.772 38 P CB 0.453 32.154 31.700 0.003 0.000 0.855 39 c N 2.303 120.908 118.600 0.007 0.000 2.580 39 c HA 0.298 4.865 4.570 -0.005 0.000 0.371 39 c C 0.671 174.777 174.090 0.026 0.000 1.308 39 c CA -0.143 56.194 56.329 0.014 0.000 2.428 39 c CB -0.457 42.072 42.510 0.031 0.000 2.529 39 c HN 0.478 nan 8.230 nan 0.000 0.657 40 L N 2.175 123.416 121.223 0.031 0.000 2.326 40 L HA 0.354 4.691 4.340 -0.005 0.000 0.278 40 L C 0.014 176.913 176.870 0.048 0.000 1.092 40 L CA 0.419 55.279 54.840 0.032 0.000 0.810 40 L CB 0.255 42.329 42.059 0.027 0.000 1.153 40 L HN 0.614 nan 8.230 nan 0.000 0.439 41 D N 2.210 122.633 120.400 0.037 0.000 2.350 41 D HA 0.202 4.840 4.640 -0.005 0.000 0.249 41 D C 0.678 176.998 176.300 0.035 0.000 1.119 41 D CA 0.901 54.924 54.000 0.037 0.000 0.886 41 D CB 1.121 41.936 40.800 0.024 0.000 1.195 41 D HN 0.685 nan 8.370 nan 0.000 0.437 42 S N 0.763 116.484 115.700 0.034 0.000 3.018 42 S HA -0.155 4.312 4.470 -0.005 0.000 0.274 42 S C 0.840 175.460 174.600 0.034 0.000 1.300 42 S CA 0.934 59.146 58.200 0.021 0.000 1.179 42 S CB -0.923 62.286 63.200 0.014 0.000 1.427 42 S HN 0.398 nan 8.310 nan 0.000 0.668 43 V N -0.995 118.956 119.914 0.061 0.000 3.261 43 V HA 0.273 4.390 4.120 -0.005 0.000 0.212 43 V C 0.826 176.993 176.094 0.123 0.000 1.381 43 V CA 1.027 63.370 62.300 0.070 0.000 1.322 43 V CB 0.818 32.670 31.823 0.048 0.000 1.188 43 V HN 0.595 nan 8.190 nan 0.000 0.520 44 T N -0.086 114.553 114.554 0.142 0.000 2.888 44 T HA 0.813 5.160 4.350 -0.005 0.000 0.288 44 T C -1.055 173.824 174.700 0.298 0.000 1.063 44 T CA -0.641 61.570 62.100 0.185 0.000 1.010 44 T CB 2.596 71.493 68.868 0.048 0.000 1.214 44 T HN 0.604 nan 8.240 nan 0.000 0.533 45 F N -1.960 117.988 119.950 -0.004 0.000 2.660 45 F HA 0.664 5.189 4.527 -0.004 0.000 0.320 45 F C -1.015 174.781 175.800 -0.006 0.000 1.099 45 F CA -1.011 56.986 58.000 -0.005 0.000 1.061 45 F CB 1.177 40.175 39.000 -0.004 0.000 1.300 45 F HN 0.658 nan 8.300 nan 0.000 0.479 46 S N 2.386 118.036 115.700 -0.083 0.000 2.488 46 S HA 0.258 4.725 4.470 -0.005 0.000 0.310 46 S C -0.076 174.546 174.600 0.037 0.000 1.093 46 S CA -0.392 57.722 58.200 -0.144 0.000 1.129 46 S CB 0.061 63.207 63.200 -0.089 0.000 0.989 46 S HN 0.710 nan 8.310 nan 0.000 0.479 47 D N 3.884 124.357 120.400 0.122 0.000 2.434 47 D HA 0.163 4.800 4.640 -0.005 0.000 0.232 47 D C 0.313 176.662 176.300 0.082 0.000 1.166 47 D CA -0.157 53.959 54.000 0.193 0.000 0.830 47 D CB 0.140 41.143 40.800 0.338 0.000 0.960 47 D HN 0.287 nan 8.370 nan 0.000 0.497 48 V N -0.438 119.490 119.914 0.024 0.000 3.216 48 V HA 0.379 4.496 4.120 -0.005 0.000 0.302 48 V C -1.379 174.706 176.094 -0.015 0.000 1.286 48 V CA -0.983 61.319 62.300 0.003 0.000 1.048 48 V CB 2.504 34.323 31.823 -0.007 0.000 1.081 48 V HN 0.047 nan 8.190 nan 0.000 0.442 49 V N 1.740 121.645 119.914 -0.016 0.000 2.220 49 V HA 0.796 4.913 4.120 -0.005 0.000 0.265 49 V C -0.167 175.908 176.094 -0.033 0.000 1.078 49 V CA -0.048 62.238 62.300 -0.023 0.000 0.872 49 V CB 0.304 32.117 31.823 -0.018 0.000 1.121 49 V HN 0.787 nan 8.190 nan 0.000 0.460 50 S N 2.992 118.667 115.700 -0.041 0.000 2.536 50 S HA 0.779 5.246 4.470 -0.005 0.000 0.287 50 S C 0.897 175.465 174.600 -0.054 0.000 1.101 50 S CA 0.155 58.327 58.200 -0.047 0.000 0.950 50 S CB 2.179 65.351 63.200 -0.046 0.000 1.056 50 S HN 1.143 nan 8.310 nan 0.000 0.481 51 A N 2.691 125.475 122.820 -0.061 0.000 2.238 51 A HA 0.156 4.473 4.320 -0.005 0.000 0.208 51 A C 1.742 179.290 177.584 -0.059 0.000 1.177 51 A CA 1.309 53.308 52.037 -0.064 0.000 0.804 51 A CB -0.782 18.170 19.000 -0.081 0.000 0.823 51 A HN 0.964 nan 8.150 nan 0.000 0.482 52 T N -2.815 111.706 114.554 -0.055 0.000 3.087 52 T HA 0.147 4.494 4.350 -0.005 0.000 0.237 52 T C 0.588 175.257 174.700 -0.052 0.000 0.990 52 T CA 0.088 62.158 62.100 -0.049 0.000 1.160 52 T CB -0.298 68.544 68.868 -0.043 0.000 0.923 52 T HN 0.396 nan 8.240 nan 0.000 0.442 53 E N 3.752 123.918 120.200 -0.058 0.000 2.360 53 E HA 0.323 4.670 4.350 -0.005 0.000 0.269 53 E C -2.244 174.304 176.600 -0.087 0.000 1.022 53 E CA -1.927 54.429 56.400 -0.073 0.000 0.887 53 E CB 1.036 30.688 29.700 -0.079 0.000 0.990 53 E HN 0.437 nan 8.360 nan 0.000 0.426 54 P HA 0.180 nan 4.420 nan 0.000 0.325 54 P C -0.557 176.646 177.300 -0.161 0.000 1.298 54 P CA -0.716 62.322 63.100 -0.103 0.000 0.771 54 P CB 0.681 32.332 31.700 -0.082 0.000 1.389 55 c N 0.873 119.384 118.600 -0.149 0.000 2.492 55 c HA 0.235 4.802 4.570 -0.005 0.000 0.362 55 c C 1.059 174.995 174.090 -0.257 0.000 1.207 55 c CA 0.072 56.276 56.329 -0.209 0.000 1.626 55 c CB -2.428 40.016 42.510 -0.110 0.000 2.239 55 c HN 0.368 nan 8.230 nan 0.000 0.547 56 K N 5.101 125.209 120.400 -0.487 0.000 2.230 56 K HA 0.202 4.520 4.320 -0.005 0.000 0.253 56 K C -2.140 174.372 176.600 -0.147 0.000 1.008 56 K CA -0.442 55.613 56.287 -0.387 0.000 0.910 56 K CB 0.319 32.519 32.500 -0.500 0.000 0.994 56 K HN 0.417 nan 8.250 nan 0.000 0.495 57 P HA 0.084 nan 4.420 nan 0.000 0.286 57 P C -0.626 176.874 177.300 0.333 0.000 1.269 57 P CA -0.466 62.739 63.100 0.176 0.000 0.787 57 P CB 0.690 32.447 31.700 0.094 0.000 0.920 58 c N 3.350 122.106 118.600 0.259 0.000 2.601 58 c HA 0.030 4.597 4.570 -0.005 0.000 0.405 58 c C 1.362 175.472 174.090 0.033 0.000 1.441 58 c CA 0.705 57.099 56.329 0.108 0.000 1.555 58 c CB -1.689 40.845 42.510 0.041 0.000 2.450 58 c HN 0.571 nan 8.230 nan 0.000 0.614 59 T N 5.085 119.620 114.554 -0.033 0.000 2.819 59 T HA -0.028 4.319 4.350 -0.005 0.000 0.282 59 T C 0.291 174.973 174.700 -0.030 0.000 1.013 59 T CA 0.874 62.958 62.100 -0.027 0.000 1.159 59 T CB 0.074 68.902 68.868 -0.067 0.000 1.007 59 T HN 0.692 nan 8.240 nan 0.000 0.514 60 E N 1.179 121.373 120.200 -0.011 0.000 2.222 60 E HA 0.367 4.714 4.350 -0.005 0.000 0.272 60 E C -0.609 175.980 176.600 -0.020 0.000 0.982 60 E CA -0.798 55.594 56.400 -0.013 0.000 0.842 60 E CB 1.054 30.753 29.700 -0.002 0.000 1.144 60 E HN 0.555 nan 8.360 nan 0.000 0.397 61 c N 3.044 121.632 118.600 -0.021 0.000 2.295 61 c HA 0.571 5.138 4.570 -0.005 0.000 0.331 61 c C -0.652 173.424 174.090 -0.023 0.000 1.280 61 c CA -0.791 55.523 56.329 -0.026 0.000 1.746 61 c CB -1.274 41.221 42.510 -0.025 0.000 2.328 61 c HN 0.469 nan 8.230 nan 0.000 0.521 62 L N 2.291 123.496 121.223 -0.030 0.000 2.434 62 L HA 1.000 5.337 4.340 -0.005 0.000 0.260 62 L C 0.482 177.324 176.870 -0.046 0.000 0.983 62 L CA 0.136 54.958 54.840 -0.029 0.000 0.820 62 L CB 0.957 43.006 42.059 -0.017 0.000 1.361 62 L HN 0.943 nan 8.230 nan 0.000 0.410 63 G N 1.074 109.849 108.800 -0.042 0.000 2.609 63 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.288 63 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.288 63 G C 0.515 175.353 174.900 -0.102 0.000 1.211 63 G CA 0.260 45.325 45.100 -0.059 0.000 0.963 63 G HN 0.665 nan 8.290 nan 0.000 0.541 64 L N 2.077 123.188 121.223 -0.186 0.000 2.591 64 L HA 0.160 4.497 4.340 -0.005 0.000 0.228 64 L C 0.812 177.569 176.870 -0.189 0.000 1.133 64 L CA 0.224 54.892 54.840 -0.287 0.000 0.880 64 L CB -0.196 41.532 42.059 -0.550 0.000 1.033 64 L HN 0.375 nan 8.230 nan 0.000 0.450 65 Q N 1.918 121.640 119.800 -0.131 0.000 2.325 65 Q HA 0.114 4.451 4.340 -0.005 0.000 0.256 65 Q C 0.147 176.120 176.000 -0.046 0.000 1.142 65 Q CA 0.169 55.922 55.803 -0.083 0.000 0.902 65 Q CB 0.583 29.282 28.738 -0.066 0.000 1.350 65 Q HN 0.233 nan 8.270 nan 0.000 0.449 66 S N 1.676 117.361 115.700 -0.024 0.000 2.565 66 S HA 0.583 5.050 4.470 -0.005 0.000 0.290 66 S C 0.176 174.776 174.600 0.000 0.000 1.150 66 S CA -0.962 57.241 58.200 0.004 0.000 1.058 66 S CB 1.865 65.090 63.200 0.042 0.000 1.032 66 S HN 0.680 nan 8.310 nan 0.000 0.510 67 M N 2.720 122.320 119.600 0.000 0.000 2.217 67 M HA 0.196 4.674 4.480 -0.005 0.000 0.354 67 M C 0.943 177.242 176.300 -0.001 0.000 1.225 67 M CA 0.036 55.330 55.300 -0.008 0.000 1.137 67 M CB 1.132 33.724 32.600 -0.013 0.000 1.576 67 M HN 1.016 nan 8.290 nan 0.000 0.461 68 S N 3.599 119.294 115.700 -0.008 0.000 2.591 68 S HA 0.421 4.888 4.470 -0.005 0.000 0.235 68 S C 0.344 174.937 174.600 -0.012 0.000 1.074 68 S CA 0.261 58.459 58.200 -0.002 0.000 0.925 68 S CB 0.292 63.492 63.200 -0.000 0.000 0.818 68 S HN 0.850 nan 8.310 nan 0.000 0.535 69 A N 2.795 125.599 122.820 -0.027 0.000 2.343 69 A HA 0.805 5.122 4.320 -0.005 0.000 0.308 69 A C -3.018 174.536 177.584 -0.050 0.000 1.092 69 A CA -2.056 49.960 52.037 -0.036 0.000 0.751 69 A CB 1.149 20.123 19.000 -0.043 0.000 1.203 69 A HN 0.385 nan 8.150 nan 0.000 0.452 70 P HA 0.213 nan 4.420 nan 0.000 0.272 70 P C -0.210 177.045 177.300 -0.075 0.000 1.240 70 P CA -0.340 62.731 63.100 -0.049 0.000 0.791 70 P CB 0.735 32.417 31.700 -0.030 0.000 0.978 71 c N 2.378 120.928 118.600 -0.083 0.000 2.347 71 c HA 0.529 5.096 4.570 -0.005 0.000 0.353 71 c C -0.051 174.004 174.090 -0.058 0.000 1.273 71 c CA 0.060 56.315 56.329 -0.124 0.000 1.861 71 c CB -1.185 41.235 42.510 -0.149 0.000 2.420 71 c HN 0.308 nan 8.230 nan 0.000 0.542 72 V N 5.956 125.841 119.914 -0.049 0.000 3.102 72 V HA 0.400 4.517 4.120 -0.005 0.000 0.312 72 V C 0.630 176.772 176.094 0.079 0.000 1.135 72 V CA -0.530 61.779 62.300 0.013 0.000 1.022 72 V CB 1.990 33.816 31.823 0.004 0.000 1.056 72 V HN 0.839 nan 8.190 nan 0.000 0.436 73 E N 1.735 121.990 120.200 0.093 0.000 2.097 73 E HA -0.222 4.125 4.350 -0.005 0.000 0.196 73 E C 2.055 178.746 176.600 0.151 0.000 1.000 73 E CA 1.969 58.447 56.400 0.130 0.000 0.804 73 E CB -0.297 29.446 29.700 0.072 0.000 0.740 73 E HN 0.811 nan 8.360 nan 0.000 0.454 74 A N 0.067 122.945 122.820 0.095 0.000 1.930 74 A HA -0.089 4.228 4.320 -0.005 0.000 0.217 74 A C 0.937 178.591 177.584 0.116 0.000 1.175 74 A CA 1.112 53.201 52.037 0.086 0.000 0.627 74 A CB 0.178 19.205 19.000 0.046 0.000 0.815 74 A HN 0.132 nan 8.150 nan 0.000 0.443 75 D N -1.480 118.966 120.400 0.076 0.000 2.753 75 D HA 0.342 4.979 4.640 -0.005 0.000 0.224 75 D C -1.874 174.283 176.300 -0.238 0.000 1.213 75 D CA -0.573 53.424 54.000 -0.004 0.000 0.833 75 D CB 1.791 42.573 40.800 -0.029 0.000 1.607 75 D HN 0.067 nan 8.370 nan 0.000 0.463 76 D N 0.202 120.275 120.400 -0.546 0.000 2.362 76 D HA 0.458 5.095 4.640 -0.005 0.000 0.242 76 D C -0.405 175.637 176.300 -0.429 0.000 1.132 76 D CA -0.180 53.237 54.000 -0.972 0.000 0.907 76 D CB 1.114 41.201 40.800 -1.189 0.000 1.195 76 D HN 0.353 nan 8.370 nan 0.000 0.429 77 A N 2.131 124.736 122.820 -0.357 0.000 2.477 77 A HA 0.413 4.730 4.320 -0.005 0.000 0.246 77 A C -0.409 177.085 177.584 -0.150 0.000 1.078 77 A CA -0.429 51.494 52.037 -0.189 0.000 0.770 77 A CB 0.351 19.268 19.000 -0.139 0.000 1.011 77 A HN 0.382 nan 8.150 nan 0.000 0.494 78 V N 2.364 122.219 119.914 -0.098 0.000 2.417 78 V HA 0.306 4.423 4.120 -0.005 0.000 0.291 78 V C 0.139 176.204 176.094 -0.049 0.000 1.024 78 V CA -0.730 61.528 62.300 -0.070 0.000 0.861 78 V CB 0.865 32.656 31.823 -0.053 0.000 0.985 78 V HN 1.029 nan 8.190 nan 0.000 0.436 79 c N 5.061 123.634 118.600 -0.044 0.000 2.351 79 c HA 0.802 5.369 4.570 -0.005 0.000 0.359 79 c C 0.544 174.618 174.090 -0.027 0.000 1.193 79 c CA -0.648 55.660 56.329 -0.034 0.000 2.270 79 c CB 0.947 43.433 42.510 -0.040 0.000 2.369 79 c HN 0.944 nan 8.230 nan 0.000 0.553 80 R N -0.312 120.177 120.500 -0.018 0.000 2.795 80 R HA 0.436 4.773 4.340 -0.005 0.000 0.268 80 R C -1.250 175.043 176.300 -0.012 0.000 1.041 80 R CA -0.676 55.416 56.100 -0.012 0.000 0.927 80 R CB 0.925 31.231 30.300 0.010 0.000 1.235 80 R HN 0.710 nan 8.270 nan 0.000 0.463 81 c N 1.884 120.480 118.600 -0.007 0.000 2.665 81 c HA 0.255 4.823 4.570 -0.005 0.000 0.416 81 c C 1.319 175.454 174.090 0.075 0.000 1.305 81 c CA -0.052 56.272 56.329 -0.010 0.000 1.903 81 c CB -0.121 42.398 42.510 0.015 0.000 2.704 81 c HN 0.757 nan 8.230 nan 0.000 0.629 82 A N 2.281 125.160 122.820 0.098 0.000 2.366 82 A HA 0.210 4.527 4.320 -0.005 0.000 0.250 82 A C 0.976 178.769 177.584 0.349 0.000 1.099 82 A CA -0.101 52.071 52.037 0.225 0.000 0.794 82 A CB -0.219 18.913 19.000 0.221 0.000 1.056 82 A HN 1.051 nan 8.150 nan 0.000 0.499 83 Y N 0.654 121.066 120.300 0.187 0.000 2.096 83 Y HA -0.315 4.232 4.550 -0.005 0.000 0.276 83 Y C 2.136 178.093 175.900 0.095 0.000 1.209 83 Y CA 2.566 60.743 58.100 0.128 0.000 1.137 83 Y CB -0.374 38.144 38.460 0.097 0.000 0.956 83 Y HN 0.620 nan 8.280 nan 0.000 0.506 84 G N -1.732 106.932 108.800 -0.226 0.000 2.471 84 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.219 84 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.219 84 G C -0.395 174.077 174.900 -0.713 0.000 1.125 84 G CA 0.680 45.319 45.100 -0.769 0.000 0.775 84 G HN 0.420 nan 8.290 nan 0.000 0.548 85 Y N -1.375 118.865 120.300 -0.100 0.000 2.686 85 Y HA 0.647 5.194 4.550 -0.005 0.000 0.330 85 Y C -0.303 175.654 175.900 0.095 0.000 1.082 85 Y CA -2.324 55.774 58.100 -0.004 0.000 1.158 85 Y CB 0.895 39.303 38.460 -0.086 0.000 1.333 85 Y HN 0.190 nan 8.280 nan 0.000 0.519 86 Y N -1.647 118.712 120.300 0.100 0.000 2.581 86 Y HA 0.667 5.214 4.550 -0.005 0.000 0.345 86 Y C -0.858 175.053 175.900 0.017 0.000 1.036 86 Y CA -1.777 56.343 58.100 0.034 0.000 1.042 86 Y CB 1.451 39.915 38.460 0.006 0.000 1.289 86 Y HN 0.487 nan 8.280 nan 0.000 0.471 87 Q N 2.234 121.999 119.800 -0.059 0.000 2.293 87 Q HA 0.161 4.498 4.340 -0.005 0.000 0.263 87 Q C -1.297 174.610 176.000 -0.155 0.000 1.002 87 Q CA 0.179 55.895 55.803 -0.144 0.000 0.910 87 Q CB 0.595 29.304 28.738 -0.048 0.000 1.185 87 Q HN 0.637 nan 8.270 nan 0.000 0.401 88 D N 3.380 123.633 120.400 -0.244 0.000 2.316 88 D HA 0.035 4.672 4.640 -0.005 0.000 0.245 88 D C 0.091 176.377 176.300 -0.024 0.000 1.171 88 D CA -0.132 53.784 54.000 -0.140 0.000 0.856 88 D CB 0.956 41.650 40.800 -0.177 0.000 1.090 88 D HN 0.574 nan 8.370 nan 0.000 0.476 89 E N 2.591 122.810 120.200 0.031 0.000 2.401 89 E HA -0.135 4.212 4.350 -0.005 0.000 0.199 89 E C 0.418 177.029 176.600 0.019 0.000 1.023 89 E CA 0.820 57.236 56.400 0.027 0.000 0.859 89 E CB 0.330 30.054 29.700 0.040 0.000 0.780 89 E HN 0.680 nan 8.360 nan 0.000 0.523 90 E N -0.918 119.294 120.200 0.019 0.000 2.601 90 E HA 0.114 4.461 4.350 -0.005 0.000 0.219 90 E C 0.535 177.140 176.600 0.009 0.000 0.964 90 E CA 0.101 56.510 56.400 0.015 0.000 1.050 90 E CB 0.906 30.619 29.700 0.023 0.000 1.068 90 E HN -0.024 nan 8.360 nan 0.000 0.496 91 T N -0.951 113.605 114.554 0.004 0.000 3.016 91 T HA 0.140 4.487 4.350 -0.005 0.000 0.271 91 T C 1.352 176.068 174.700 0.027 0.000 0.968 91 T CA 0.364 62.470 62.100 0.010 0.000 0.891 91 T CB 1.003 69.879 68.868 0.014 0.000 1.149 91 T HN 0.300 nan 8.240 nan 0.000 0.524 92 G N 1.852 110.658 108.800 0.009 0.000 2.243 92 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.276 92 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.276 92 G C 0.047 174.962 174.900 0.026 0.000 0.997 92 G CA 1.234 46.339 45.100 0.008 0.000 0.693 92 G HN 0.700 nan 8.290 nan 0.000 0.529 93 H N -1.328 117.684 119.070 -0.097 0.000 2.621 93 H HA 0.598 5.151 4.556 -0.005 0.000 0.360 93 H C 0.056 175.280 175.328 -0.174 0.000 1.163 93 H CA -0.660 55.318 56.048 -0.118 0.000 1.194 93 H CB 1.299 31.000 29.762 -0.100 0.000 1.649 93 H HN 0.133 nan 8.280 nan 0.000 0.532 94 c N 4.349 122.503 118.600 -0.744 0.000 2.595 94 c HA 0.169 4.736 4.570 -0.005 0.000 0.374 94 c C 0.044 173.917 174.090 -0.361 0.000 1.250 94 c CA -0.060 55.946 56.329 -0.539 0.000 1.595 94 c CB -2.153 39.987 42.510 -0.616 0.000 2.257 94 c HN 0.691 nan 8.230 nan 0.000 0.568 95 E N 1.674 121.693 120.200 -0.302 0.000 2.248 95 E HA 0.609 4.956 4.350 -0.005 0.000 0.272 95 E C 0.045 176.703 176.600 0.097 0.000 1.008 95 E CA -0.054 56.284 56.400 -0.103 0.000 0.856 95 E CB 1.066 30.660 29.700 -0.176 0.000 1.120 95 E HN 0.762 nan 8.360 nan 0.000 0.397 96 A N 1.502 124.494 122.820 0.286 0.000 2.354 96 A HA 0.238 4.555 4.320 -0.005 0.000 0.269 96 A C -0.226 177.408 177.584 0.083 0.000 1.109 96 A CA -0.619 51.462 52.037 0.073 0.000 0.800 96 A CB 0.213 19.106 19.000 -0.179 0.000 1.045 96 A HN 0.788 nan 8.150 nan 0.000 0.489 97 c N 2.750 121.277 118.600 -0.121 0.000 2.590 97 c HA 0.328 4.895 4.570 -0.005 0.000 0.411 97 c C 1.477 175.434 174.090 -0.221 0.000 1.420 97 c CA -0.033 56.182 56.329 -0.191 0.000 1.643 97 c CB -1.627 40.641 42.510 -0.403 0.000 2.528 97 c HN 0.905 nan 8.230 nan 0.000 0.606 98 S N 3.411 119.033 115.700 -0.130 0.000 2.549 98 S HA 0.364 4.831 4.470 -0.005 0.000 0.283 98 S C -0.006 174.542 174.600 -0.087 0.000 1.320 98 S CA -0.661 57.486 58.200 -0.088 0.000 1.058 98 S CB 0.708 63.879 63.200 -0.049 0.000 0.882 98 S HN 1.143 nan 8.310 nan 0.000 0.498 99 V N 0.826 120.713 119.914 -0.044 0.000 3.036 99 V HA 0.498 4.615 4.120 -0.005 0.000 0.308 99 V C 0.019 176.127 176.094 0.023 0.000 1.070 99 V CA -0.989 61.326 62.300 0.026 0.000 1.056 99 V CB 0.601 32.466 31.823 0.070 0.000 1.084 99 V HN 1.052 nan 8.190 nan 0.000 0.471 100 c N 4.577 123.199 118.600 0.038 0.000 2.200 100 c HA 0.478 5.045 4.570 -0.005 0.000 0.328 100 c C 0.469 174.574 174.090 0.025 0.000 1.148 100 c CA -0.741 55.599 56.329 0.019 0.000 1.624 100 c CB -1.612 40.902 42.510 0.007 0.000 2.167 100 c HN 0.928 nan 8.230 nan 0.000 0.484 101 E N 1.527 121.742 120.200 0.024 0.000 2.425 101 E HA 0.123 4.470 4.350 -0.005 0.000 0.258 101 E C 0.430 177.058 176.600 0.046 0.000 1.151 101 E CA -0.074 56.343 56.400 0.030 0.000 0.958 101 E CB 0.570 30.282 29.700 0.020 0.000 0.968 101 E HN 0.432 nan 8.360 nan 0.000 0.451 102 V N 0.964 120.913 119.914 0.058 0.000 3.239 102 V HA -0.043 4.074 4.120 -0.005 0.000 0.297 102 V C 1.746 177.918 176.094 0.130 0.000 1.206 102 V CA 1.794 64.156 62.300 0.103 0.000 1.325 102 V CB -0.166 31.717 31.823 0.100 0.000 0.981 102 V HN 1.025 nan 8.190 nan 0.000 0.513 103 G N 2.564 111.491 108.800 0.212 0.000 2.205 103 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.269 103 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.269 103 G C 0.284 175.257 174.900 0.121 0.000 0.977 103 G CA 0.651 45.886 45.100 0.223 0.000 0.652 103 G HN 1.161 nan 8.290 nan 0.000 0.539 104 S N -1.320 114.428 115.700 0.080 0.000 2.546 104 S HA 0.792 5.259 4.470 -0.005 0.000 0.274 104 S C 0.204 174.808 174.600 0.006 0.000 1.121 104 S CA 0.525 58.746 58.200 0.035 0.000 0.887 104 S CB 1.692 64.909 63.200 0.028 0.000 1.094 104 S HN 1.456 nan 8.310 nan 0.000 0.474 105 G N 1.283 110.070 108.800 -0.022 0.000 2.816 105 G HA2 0.623 4.580 3.960 -0.005 0.000 0.288 105 G HA3 0.623 4.580 3.960 -0.005 0.000 0.288 105 G C -1.346 173.520 174.900 -0.057 0.000 1.334 105 G CA -0.670 44.401 45.100 -0.049 0.000 0.978 105 G HN 0.635 nan 8.290 nan 0.000 0.493 106 L N 0.136 121.317 121.223 -0.070 0.000 2.417 106 L HA 0.575 4.912 4.340 -0.005 0.000 0.268 106 L C 0.463 177.253 176.870 -0.134 0.000 1.158 106 L CA 0.279 55.074 54.840 -0.075 0.000 0.819 106 L CB 1.538 43.559 42.059 -0.064 0.000 1.112 106 L HN 0.268 nan 8.230 nan 0.000 0.458 107 V N 3.154 122.964 119.914 -0.173 0.000 3.278 107 V HA 0.289 4.407 4.120 -0.005 0.000 0.215 107 V C -0.100 175.662 176.094 -0.553 0.000 1.287 107 V CA 0.174 62.242 62.300 -0.387 0.000 1.302 107 V CB 0.199 31.752 31.823 -0.451 0.000 1.228 107 V HN 0.569 nan 8.190 nan 0.000 0.523 108 F N -0.022 119.913 119.950 -0.026 0.000 2.508 108 F HA 0.660 5.184 4.527 -0.005 0.000 0.325 108 F C 0.556 176.339 175.800 -0.028 0.000 1.090 108 F CA -0.428 57.558 58.000 -0.025 0.000 0.945 108 F CB 1.764 40.747 39.000 -0.027 0.000 1.156 108 F HN -0.095 nan 8.300 nan 0.000 0.463 109 S N 0.346 116.137 115.700 0.152 0.000 2.661 109 S HA 0.176 4.643 4.470 -0.005 0.000 0.265 109 S C -0.436 174.195 174.600 0.051 0.000 1.225 109 S CA -0.537 57.711 58.200 0.081 0.000 0.986 109 S CB 0.789 64.034 63.200 0.075 0.000 1.008 109 S HN 0.781 nan 8.310 nan 0.000 0.565 110 c N 3.077 121.689 118.600 0.020 0.000 2.218 110 c HA 0.448 5.015 4.570 -0.005 0.000 0.353 110 c C 0.452 174.550 174.090 0.013 0.000 1.070 110 c CA -0.499 55.807 56.329 -0.038 0.000 1.497 110 c CB -2.182 40.271 42.510 -0.095 0.000 1.951 110 c HN 0.811 nan 8.230 nan 0.000 0.493 111 Q N 1.840 121.654 119.800 0.025 0.000 2.247 111 Q HA 0.155 4.492 4.340 -0.005 0.000 0.184 111 Q C 1.649 177.702 176.000 0.088 0.000 1.067 111 Q CA 0.069 55.904 55.803 0.054 0.000 1.115 111 Q CB 0.632 29.392 28.738 0.037 0.000 1.147 111 Q HN 0.740 nan 8.270 nan 0.000 0.599 112 D N 0.411 120.859 120.400 0.079 0.000 2.116 112 D HA -0.230 4.407 4.640 -0.005 0.000 0.193 112 D C 0.708 177.078 176.300 0.116 0.000 0.998 112 D CA 1.909 55.961 54.000 0.086 0.000 0.836 112 D CB -0.054 40.777 40.800 0.052 0.000 0.951 112 D HN 0.472 nan 8.370 nan 0.000 0.449 113 K N -0.973 119.490 120.400 0.104 0.000 2.373 113 K HA 0.205 4.522 4.320 -0.005 0.000 0.200 113 K C 0.446 177.142 176.600 0.159 0.000 1.054 113 K CA -0.230 56.132 56.287 0.126 0.000 1.065 113 K CB 0.237 32.774 32.500 0.062 0.000 0.886 113 K HN 0.083 nan 8.250 nan 0.000 0.546 114 Q N 1.557 121.408 119.800 0.085 0.000 2.348 114 Q HA 0.336 4.673 4.340 -0.005 0.000 0.265 114 Q C -1.155 174.707 176.000 -0.230 0.000 0.998 114 Q CA -0.590 55.189 55.803 -0.040 0.000 0.831 114 Q CB 1.153 29.863 28.738 -0.047 0.000 1.251 114 Q HN 0.189 nan 8.270 nan 0.000 0.456 115 N N 1.783 120.149 118.700 -0.557 0.000 2.444 115 N HA 0.170 4.907 4.740 -0.005 0.000 0.255 115 N C -0.763 174.535 175.510 -0.353 0.000 1.255 115 N CA 0.055 52.576 53.050 -0.883 0.000 0.933 115 N CB 0.776 38.544 38.487 -1.198 0.000 1.143 115 N HN 0.644 nan 8.380 nan 0.000 0.453 116 T N 0.909 115.297 114.554 -0.276 0.000 2.923 116 T HA 0.034 4.381 4.350 -0.005 0.000 0.309 116 T C -0.286 174.377 174.700 -0.062 0.000 1.059 116 T CA 0.192 62.227 62.100 -0.108 0.000 1.133 116 T CB 0.004 68.825 68.868 -0.078 0.000 1.053 116 T HN 0.222 nan 8.240 nan 0.000 0.530 117 V N 3.932 123.854 119.914 0.014 0.000 2.325 117 V HA 0.249 4.366 4.120 -0.005 0.000 0.280 117 V C 0.411 176.509 176.094 0.006 0.000 1.016 117 V CA -0.870 61.460 62.300 0.050 0.000 0.818 117 V CB 0.736 32.686 31.823 0.212 0.000 1.019 117 V HN 1.105 nan 8.190 nan 0.000 0.434 118 c N 3.188 121.783 118.600 -0.008 0.000 2.365 118 c HA 0.757 5.324 4.570 -0.005 0.000 0.374 118 c C 0.295 174.369 174.090 -0.028 0.000 1.318 118 c CA -0.491 55.824 56.329 -0.024 0.000 2.239 118 c CB 1.232 43.735 42.510 -0.012 0.000 2.144 118 c HN 0.914 nan 8.230 nan 0.000 0.581 119 E N 0.471 120.652 120.200 -0.033 0.000 2.352 119 E HA 0.295 4.642 4.350 -0.005 0.000 0.280 119 E C -1.564 175.028 176.600 -0.013 0.000 0.930 119 E CA -0.279 56.104 56.400 -0.029 0.000 0.765 119 E CB 1.560 31.225 29.700 -0.059 0.000 1.219 119 E HN 0.682 nan 8.360 nan 0.000 0.434 120 E N 2.868 123.069 120.200 0.001 0.000 2.351 120 E HA 0.079 4.426 4.350 -0.005 0.000 0.266 120 E C -1.013 175.594 176.600 0.011 0.000 1.031 120 E CA -0.139 56.272 56.400 0.019 0.000 0.911 120 E CB 0.084 29.800 29.700 0.028 0.000 0.986 120 E HN 0.469 nan 8.360 nan 0.000 0.446 121 c N 9.315 127.927 118.600 0.020 0.000 2.421 121 c HA 0.043 4.610 4.570 -0.005 0.000 0.401 121 c C -1.526 172.570 174.090 0.010 0.000 1.493 121 c CA -0.953 55.380 56.329 0.007 0.000 1.416 121 c CB -1.379 41.149 42.510 0.031 0.000 2.451 121 c HN 0.715 nan 8.230 nan 0.000 0.624 122 P HA 0.052 nan 4.420 nan 0.000 0.282 122 P C -0.194 177.102 177.300 -0.007 0.000 1.286 122 P CA -0.062 63.034 63.100 -0.007 0.000 0.777 122 P CB 0.424 32.114 31.700 -0.017 0.000 1.184 123 E N -0.435 119.760 120.200 -0.008 0.000 2.493 123 E HA 0.240 4.587 4.350 -0.005 0.000 0.255 123 E C 1.184 177.776 176.600 -0.013 0.000 0.999 123 E CA 1.560 57.953 56.400 -0.012 0.000 0.934 123 E CB -1.272 28.421 29.700 -0.012 0.000 0.940 123 E HN 0.738 nan 8.360 nan 0.000 0.473 124 G N 2.933 111.725 108.800 -0.013 0.000 2.159 124 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.227 124 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.227 124 G C 0.341 175.254 174.900 0.021 0.000 0.986 124 G CA 0.359 45.458 45.100 -0.003 0.000 0.651 124 G HN 0.873 nan 8.290 nan 0.000 0.523 125 T N -1.732 112.835 114.554 0.022 0.000 2.858 125 T HA 0.853 5.200 4.350 -0.005 0.000 0.285 125 T C -0.514 174.247 174.700 0.102 0.000 1.052 125 T CA -0.322 61.785 62.100 0.011 0.000 1.009 125 T CB 2.622 71.451 68.868 -0.064 0.000 1.241 125 T HN 1.668 nan 8.240 nan 0.000 0.542 126 Y N -2.295 117.981 120.300 -0.040 0.000 2.677 126 Y HA 0.748 5.295 4.550 -0.005 0.000 0.334 126 Y C -1.171 174.732 175.900 0.005 0.000 1.196 126 Y CA -1.181 56.902 58.100 -0.027 0.000 1.059 126 Y CB 1.223 39.644 38.460 -0.064 0.000 1.315 126 Y HN 0.763 nan 8.280 nan 0.000 0.455 127 S N 1.621 117.445 115.700 0.208 0.000 2.530 127 S HA 0.288 4.755 4.470 -0.005 0.000 0.322 127 S C -0.132 174.624 174.600 0.261 0.000 1.085 127 S CA -0.504 57.771 58.200 0.125 0.000 1.096 127 S CB 0.670 63.917 63.200 0.078 0.000 0.988 127 S HN 0.801 nan 8.310 nan 0.000 0.466 128 D N 3.605 124.150 120.400 0.241 0.000 2.087 128 D HA -0.008 4.629 4.640 -0.005 0.000 0.192 128 D C 0.513 176.896 176.300 0.140 0.000 0.993 128 D CA 1.731 55.862 54.000 0.218 0.000 0.828 128 D CB 0.317 41.217 40.800 0.167 0.000 0.968 128 D HN 0.702 nan 8.370 nan 0.000 0.448 129 E N -1.815 118.441 120.200 0.093 0.000 2.447 129 E HA 0.700 5.048 4.350 -0.005 0.000 0.258 129 E C -1.093 175.539 176.600 0.052 0.000 0.916 129 E CA -0.922 55.518 56.400 0.066 0.000 0.846 129 E CB 1.661 31.390 29.700 0.048 0.000 1.517 129 E HN -0.016 nan 8.360 nan 0.000 0.418 130 A N 1.510 124.356 122.820 0.043 0.000 2.285 130 A HA 0.717 5.034 4.320 -0.005 0.000 0.310 130 A C -1.132 176.481 177.584 0.050 0.000 1.266 130 A CA -0.511 51.550 52.037 0.041 0.000 0.832 130 A CB -0.548 18.474 19.000 0.036 0.000 1.163 130 A HN 0.607 nan 8.150 nan 0.000 0.499 131 N N 0.116 118.848 118.700 0.053 0.000 3.020 131 N HA 0.288 5.025 4.740 -0.005 0.000 0.248 131 N C -0.395 175.168 175.510 0.089 0.000 1.480 131 N CA -0.761 52.340 53.050 0.085 0.000 0.874 131 N CB 0.471 38.947 38.487 -0.017 0.000 1.433 131 N HN 0.430 nan 8.380 nan 0.000 0.530 132 H N -0.646 118.401 119.070 -0.039 0.000 2.524 132 H HA 0.381 4.934 4.556 -0.005 0.000 0.299 132 H C 0.559 175.868 175.328 -0.032 0.000 1.074 132 H CA -0.037 55.979 56.048 -0.054 0.000 1.115 132 H CB -0.592 29.111 29.762 -0.098 0.000 1.522 132 H HN 0.458 nan 8.280 nan 0.000 0.543 133 V N -2.561 117.237 119.914 -0.193 0.000 3.137 133 V HA 0.230 4.347 4.120 -0.005 0.000 0.236 133 V C -0.073 175.971 176.094 -0.084 0.000 1.260 133 V CA 0.007 62.218 62.300 -0.149 0.000 1.244 133 V CB 0.658 32.377 31.823 -0.174 0.000 1.016 133 V HN -0.024 nan 8.190 nan 0.000 0.477 134 D N 3.644 124.000 120.400 -0.074 0.000 2.302 134 D HA 0.555 5.192 4.640 -0.005 0.000 0.248 134 D C -2.428 173.828 176.300 -0.074 0.000 1.094 134 D CA -1.445 52.515 54.000 -0.068 0.000 0.897 134 D CB 1.487 42.252 40.800 -0.058 0.000 1.200 134 D HN 0.378 nan 8.370 nan 0.000 0.429 135 P HA 0.323 nan 4.420 nan 0.000 0.317 135 P C -0.553 176.664 177.300 -0.137 0.000 1.301 135 P CA -0.672 62.364 63.100 -0.106 0.000 0.799 135 P CB 0.904 32.538 31.700 -0.110 0.000 1.344 136 c N 0.267 118.780 118.600 -0.144 0.000 2.585 136 c HA 0.371 4.938 4.570 -0.005 0.000 0.406 136 c C 0.826 174.764 174.090 -0.252 0.000 1.312 136 c CA -0.128 56.085 56.329 -0.193 0.000 1.924 136 c CB -1.708 40.722 42.510 -0.134 0.000 2.578 136 c HN 0.253 nan 8.230 nan 0.000 0.580 137 L N 6.455 127.410 121.223 -0.447 0.000 2.344 137 L HA 0.496 4.833 4.340 -0.005 0.000 0.272 137 L C -1.938 174.724 176.870 -0.347 0.000 1.035 137 L CA -1.646 52.944 54.840 -0.417 0.000 0.807 137 L CB 1.361 43.123 42.059 -0.495 0.000 1.237 137 L HN 0.384 nan 8.230 nan 0.000 0.442 138 P HA 0.096 nan 4.420 nan 0.000 0.274 138 P C -0.929 176.442 177.300 0.118 0.000 1.231 138 P CA -0.489 62.602 63.100 -0.015 0.000 0.790 138 P CB 0.874 32.565 31.700 -0.015 0.000 0.951 139 c N 1.691 120.376 118.600 0.142 0.000 2.463 139 c HA 0.290 4.857 4.570 -0.005 0.000 0.380 139 c C 1.182 175.315 174.090 0.071 0.000 1.264 139 c CA -0.028 56.401 56.329 0.167 0.000 2.161 139 c CB -0.093 42.462 42.510 0.076 0.000 2.515 139 c HN 0.567 nan 8.230 nan 0.000 0.565 140 T N 1.869 116.450 114.554 0.045 0.000 2.856 140 T HA 0.212 4.559 4.350 -0.005 0.000 0.329 140 T C 0.998 175.693 174.700 -0.009 0.000 1.094 140 T CA 0.002 62.108 62.100 0.010 0.000 1.112 140 T CB 0.317 69.177 68.868 -0.013 0.000 1.009 140 T HN 0.789 nan 8.240 nan 0.000 0.550 141 V N -2.319 117.589 119.914 -0.010 0.000 3.253 141 V HA 0.289 4.406 4.120 -0.005 0.000 0.320 141 V C 1.047 177.130 176.094 -0.018 0.000 1.442 141 V CA -0.917 61.374 62.300 -0.015 0.000 1.097 141 V CB -1.758 30.058 31.823 -0.011 0.000 1.008 141 V HN 1.150 nan 8.190 nan 0.000 0.463 142 c N 0.136 118.725 118.600 -0.019 0.000 0.168 142 c HA -0.175 4.392 4.570 -0.005 0.000 0.017 142 c C 0.594 174.675 174.090 -0.014 0.000 0.171 142 c CA 1.008 57.326 56.329 -0.019 0.000 0.499 142 c CB -1.657 40.839 42.510 -0.023 0.000 3.212 142 c HN 0.912 nan 8.230 nan 0.000 1.118 143 E N -1.537 118.655 120.200 -0.014 0.000 2.331 143 E HA 0.209 4.557 4.350 -0.005 0.000 0.263 143 E C -0.152 176.441 176.600 -0.011 0.000 1.224 143 E CA -0.424 55.969 56.400 -0.011 0.000 0.898 143 E CB 0.353 30.047 29.700 -0.010 0.000 1.591 143 E HN 0.649 nan 8.360 nan 0.000 0.463 144 D N 0.316 120.711 120.400 -0.009 0.000 2.078 144 D HA -0.070 4.568 4.640 -0.005 0.000 0.193 144 D C 0.752 177.046 176.300 -0.009 0.000 0.990 144 D CA 1.505 55.500 54.000 -0.009 0.000 0.827 144 D CB -0.422 40.373 40.800 -0.007 0.000 0.975 144 D HN 0.228 nan 8.370 nan 0.000 0.451 145 T N 0.501 115.050 114.554 -0.008 0.000 2.715 145 T HA 0.072 4.419 4.350 -0.005 0.000 0.320 145 T C 0.087 174.781 174.700 -0.010 0.000 1.046 145 T CA -0.348 61.747 62.100 -0.008 0.000 0.983 145 T CB 0.274 69.137 68.868 -0.007 0.000 1.183 145 T HN 0.184 nan 8.240 nan 0.000 0.522 146 E N 0.434 120.628 120.200 -0.010 0.000 2.613 146 E HA -0.180 4.167 4.350 -0.005 0.000 0.161 146 E C -0.071 176.521 176.600 -0.014 0.000 1.664 146 E CA -0.052 56.341 56.400 -0.012 0.000 0.661 146 E CB -0.659 29.033 29.700 -0.012 0.000 1.098 146 E HN 0.432 nan 8.360 nan 0.000 0.364 147 R N 2.167 122.659 120.500 -0.013 0.000 2.583 147 R HA -0.051 4.286 4.340 -0.005 0.000 0.274 147 R C 0.400 176.689 176.300 -0.018 0.000 0.998 147 R CA 0.354 56.445 56.100 -0.014 0.000 1.081 147 R CB 0.578 30.871 30.300 -0.012 0.000 0.940 147 R HN 0.359 nan 8.270 nan 0.000 0.413 148 Q N 4.639 124.426 119.800 -0.020 0.000 2.293 148 Q HA 0.025 4.362 4.340 -0.005 0.000 0.263 148 Q C 0.159 176.143 176.000 -0.027 0.000 1.002 148 Q CA 0.105 55.892 55.803 -0.026 0.000 0.910 148 Q CB 0.982 29.703 28.738 -0.029 0.000 1.185 148 Q HN 0.734 nan 8.270 nan 0.000 0.401 149 L N 3.122 124.327 121.223 -0.031 0.000 2.327 149 L HA 0.265 4.602 4.340 -0.005 0.000 0.192 149 L C 1.155 178.004 176.870 -0.034 0.000 1.158 149 L CA 0.160 54.983 54.840 -0.028 0.000 0.813 149 L CB -0.057 41.987 42.059 -0.025 0.000 1.021 149 L HN 0.493 nan 8.230 nan 0.000 0.481 150 R N 1.761 122.233 120.500 -0.046 0.000 2.312 150 R HA 0.182 4.519 4.340 -0.005 0.000 0.311 150 R C -0.413 175.836 176.300 -0.086 0.000 1.004 150 R CA -0.392 55.671 56.100 -0.062 0.000 0.902 150 R CB 1.082 31.341 30.300 -0.069 0.000 1.073 150 R HN 0.275 nan 8.270 nan 0.000 0.457 151 E N 3.122 123.266 120.200 -0.093 0.000 2.345 151 E HA 0.125 4.472 4.350 -0.005 0.000 0.259 151 E C -0.916 175.578 176.600 -0.177 0.000 1.117 151 E CA -0.949 55.384 56.400 -0.112 0.000 0.913 151 E CB 1.129 30.773 29.700 -0.093 0.000 1.057 151 E HN 0.493 nan 8.360 nan 0.000 0.432 152 c N 2.681 121.173 118.600 -0.179 0.000 2.499 152 c HA 0.404 4.971 4.570 -0.005 0.000 0.386 152 c C 0.085 173.986 174.090 -0.315 0.000 1.293 152 c CA 0.080 56.266 56.329 -0.239 0.000 1.884 152 c CB -1.000 41.416 42.510 -0.157 0.000 2.509 152 c HN 0.705 nan 8.230 nan 0.000 0.566 153 T N 4.026 118.274 114.554 -0.511 0.000 2.918 153 T HA 0.442 4.789 4.350 -0.005 0.000 0.286 153 T C -1.940 172.387 174.700 -0.623 0.000 1.026 153 T CA -1.642 59.965 62.100 -0.822 0.000 1.031 153 T CB 1.528 69.324 68.868 -1.786 0.000 1.046 153 T HN 0.382 nan 8.240 nan 0.000 0.479 154 P HA -0.041 nan 4.420 nan 0.000 0.225 154 P C 0.215 177.587 177.300 0.120 0.000 1.141 154 P CA 0.947 64.012 63.100 -0.059 0.000 0.774 154 P CB -0.261 31.494 31.700 0.092 0.000 0.760 155 W N -3.069 118.279 121.300 0.079 0.000 2.592 155 W HA 0.691 5.348 4.660 -0.005 0.000 0.306 155 W C -0.377 176.183 176.519 0.067 0.000 0.991 155 W CA -0.013 57.383 57.345 0.085 0.000 1.430 155 W CB 0.042 29.527 29.460 0.041 0.000 1.017 155 W HN -0.172 nan 8.180 nan 0.000 0.557 156 A N 1.323 123.965 122.820 -0.297 0.000 2.488 156 A HA 0.457 4.774 4.320 -0.005 0.000 0.298 156 A C -1.261 175.925 177.584 -0.664 0.000 1.044 156 A CA -0.489 51.354 52.037 -0.324 0.000 0.693 156 A CB 1.069 20.008 19.000 -0.102 0.000 1.272 156 A HN 0.027 nan 8.150 nan 0.000 0.402 157 D N 1.301 121.031 120.400 -1.116 0.000 2.364 157 D HA 0.427 5.064 4.640 -0.005 0.000 0.236 157 D C 0.844 176.874 176.300 -0.451 0.000 1.221 157 D CA 1.153 54.535 54.000 -1.029 0.000 0.891 157 D CB 0.909 41.170 40.800 -0.897 0.000 1.190 157 D HN 0.854 nan 8.370 nan 0.000 0.449 158 A N 1.656 124.302 122.820 -0.291 0.000 2.296 158 A HA 0.462 4.779 4.320 -0.005 0.000 0.264 158 A C -0.131 177.373 177.584 -0.134 0.000 1.097 158 A CA -0.235 51.695 52.037 -0.179 0.000 0.811 158 A CB 0.429 19.355 19.000 -0.124 0.000 1.072 158 A HN 0.619 nan 8.150 nan 0.000 0.495 159 E N -1.145 118.998 120.200 -0.094 0.000 2.292 159 E HA 0.546 4.893 4.350 -0.005 0.000 0.272 159 E C -1.390 175.181 176.600 -0.047 0.000 0.881 159 E CA -0.572 55.788 56.400 -0.066 0.000 0.754 159 E CB 1.898 31.563 29.700 -0.059 0.000 1.201 159 E HN 0.834 nan 8.360 nan 0.000 0.425 160 c N 1.026 119.605 118.600 -0.036 0.000 3.314 160 c HA 0.822 5.389 4.570 -0.005 0.000 0.344 160 c C -0.912 173.166 174.090 -0.020 0.000 1.461 160 c CA -0.977 55.336 56.329 -0.027 0.000 1.249 160 c CB 1.289 43.783 42.510 -0.026 0.000 1.632 160 c HN 1.108 nan 8.230 nan 0.000 0.452 161 E N 0.000 120.190 120.200 -0.016 0.000 2.725 161 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 161 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 161 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440