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 3buk_1_D DATA FIRST_RESID 3 DATA SEQUENCE TcSTGLYTHS GEccKAcNLG EGVAQPcGAN QTVcEPcLDS VTFSDVVSAT DATA SEQUENCE EPcKPcTEcL GLQSMSAPcV EADDAVcRcA YGYYQDEETG HcEAcSVcEV DATA SEQUENCE GSGLVFScQD KQNTVcEEcP EGTYSDEANH VDPcLPcTVc EDTERQLREc DATA SEQUENCE TPWADAEcE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.025 0.000 1.109 3 T CA 0.000 62.110 62.100 0.016 0.000 1.349 3 T CB 0.000 68.879 68.868 0.017 0.000 0.612 4 c N 4.510 123.123 118.600 0.022 0.000 3.173 4 c HA 0.454 5.028 4.570 0.007 0.000 0.209 4 c C 1.903 176.007 174.090 0.023 0.000 1.229 4 c CA 0.218 56.567 56.329 0.033 0.000 1.109 4 c CB -1.515 41.011 42.510 0.028 0.000 1.833 4 c HN 1.048 nan 8.230 nan 0.000 0.626 5 S N 1.616 117.328 115.700 0.020 0.000 2.472 5 S HA -0.313 4.161 4.470 0.007 0.000 0.292 5 S C 1.453 176.059 174.600 0.010 0.000 1.175 5 S CA 2.826 61.034 58.200 0.013 0.000 1.249 5 S CB -0.450 62.757 63.200 0.012 0.000 1.208 5 S HN 0.878 nan 8.310 nan 0.000 0.442 6 T N -0.868 113.693 114.554 0.012 0.000 3.046 6 T HA 0.398 4.753 4.350 0.007 0.000 0.270 6 T C 0.872 175.579 174.700 0.012 0.000 0.920 6 T CA 0.126 62.231 62.100 0.008 0.000 0.874 6 T CB 0.201 69.072 68.868 0.005 0.000 1.214 6 T HN 0.580 nan 8.240 nan 0.000 0.536 7 G N 1.107 109.920 108.800 0.022 0.000 2.583 7 G HA2 0.509 4.473 3.960 0.007 0.000 0.275 7 G HA3 0.509 4.473 3.960 0.007 0.000 0.275 7 G C -0.115 174.807 174.900 0.036 0.000 1.342 7 G CA -0.169 44.952 45.100 0.034 0.000 1.030 7 G HN 0.301 nan 8.290 nan 0.000 0.520 8 L N -1.197 120.059 121.223 0.055 0.000 3.693 8 L HA 0.180 4.525 4.340 0.007 0.000 0.357 8 L C -0.351 176.543 176.870 0.039 0.000 1.330 8 L CA -0.481 54.374 54.840 0.025 0.000 1.046 8 L CB 0.272 42.328 42.059 -0.004 0.000 1.407 8 L HN 0.647 nan 8.230 nan 0.000 0.614 9 Y N 0.533 120.812 120.300 -0.034 0.000 2.713 9 Y HA 0.302 4.856 4.550 0.007 0.000 0.341 9 Y C 1.283 177.160 175.900 -0.038 0.000 1.167 9 Y CA 0.584 58.663 58.100 -0.035 0.000 1.503 9 Y CB 0.221 38.669 38.460 -0.021 0.000 1.199 9 Y HN 0.334 nan 8.280 nan 0.000 0.525 10 T N 1.642 116.118 114.554 -0.129 0.000 3.311 10 T HA -0.026 4.328 4.350 0.007 0.000 0.202 10 T C 1.358 175.959 174.700 -0.165 0.000 0.880 10 T CA 1.007 62.986 62.100 -0.201 0.000 2.029 10 T CB -0.494 68.193 68.868 -0.302 0.000 1.693 10 T HN 0.729 nan 8.240 nan 0.000 0.438 11 H N 0.627 119.656 119.070 -0.069 0.000 2.253 11 H HA 0.106 4.667 4.556 0.007 0.000 0.296 11 H C 2.575 177.858 175.328 -0.074 0.000 1.074 11 H CA 1.955 57.969 56.048 -0.057 0.000 1.263 11 H CB -0.583 29.163 29.762 -0.028 0.000 1.363 11 H HN 0.457 nan 8.280 nan 0.000 0.489 12 S N -0.391 115.345 115.700 0.060 0.000 2.506 12 S HA 0.173 4.647 4.470 0.007 0.000 0.219 12 S C 1.061 175.601 174.600 -0.100 0.000 1.031 12 S CA 0.324 58.517 58.200 -0.012 0.000 0.911 12 S CB -0.087 63.121 63.200 0.014 0.000 0.812 12 S HN 0.537 nan 8.310 nan 0.000 0.497 13 G N 2.525 111.239 108.800 -0.144 0.000 2.138 13 G HA2 0.023 3.987 3.960 0.007 0.000 0.256 13 G HA3 0.023 3.987 3.960 0.007 0.000 0.256 13 G C 0.763 175.097 174.900 -0.944 0.000 1.141 13 G CA -0.117 44.686 45.100 -0.495 0.000 0.967 13 G HN 0.399 nan 8.290 nan 0.000 0.435 14 E N 2.048 121.748 120.200 -0.834 0.000 2.049 14 E HA -0.219 4.136 4.350 0.007 0.000 0.198 14 E C 2.571 178.947 176.600 -0.372 0.000 1.007 14 E CA 1.070 57.236 56.400 -0.391 0.000 0.809 14 E CB -0.773 28.856 29.700 -0.118 0.000 0.749 14 E HN 0.578 nan 8.360 nan 0.000 0.450 15 c N 1.657 119.974 118.600 -0.472 0.000 2.243 15 c HA -0.257 4.318 4.570 0.007 0.000 0.264 15 c C 1.716 175.741 174.090 -0.109 0.000 1.110 15 c CA 0.812 57.051 56.329 -0.149 0.000 1.798 15 c CB -0.743 41.764 42.510 -0.004 0.000 1.843 15 c HN 0.455 nan 8.230 nan 0.000 0.403 16 c N 1.833 120.355 118.600 -0.131 0.000 2.637 16 c HA 0.518 5.092 4.570 0.007 0.000 0.418 16 c C 0.717 174.759 174.090 -0.080 0.000 1.319 16 c CA -0.044 56.235 56.329 -0.083 0.000 1.949 16 c CB -0.537 41.925 42.510 -0.079 0.000 2.639 16 c HN 0.762 nan 8.230 nan 0.000 0.594 17 K N 1.806 122.177 120.400 -0.048 0.000 2.202 17 K HA 0.664 4.988 4.320 0.007 0.000 0.264 17 K C 0.062 176.650 176.600 -0.020 0.000 1.010 17 K CA 0.214 56.480 56.287 -0.035 0.000 0.940 17 K CB 0.384 32.870 32.500 -0.023 0.000 0.983 17 K HN 1.196 nan 8.250 nan 0.000 0.475 18 A N 0.390 123.204 122.820 -0.010 0.000 2.324 18 A HA 0.564 4.888 4.320 0.007 0.000 0.330 18 A C -0.284 177.301 177.584 0.001 0.000 1.165 18 A CA -0.562 51.480 52.037 0.008 0.000 0.813 18 A CB 0.517 19.529 19.000 0.020 0.000 1.197 18 A HN 0.864 nan 8.150 nan 0.000 0.484 19 c N 2.586 121.187 118.600 0.002 0.000 2.499 19 c HA 0.241 4.815 4.570 0.007 0.000 0.386 19 c C 1.156 175.244 174.090 -0.004 0.000 1.293 19 c CA -0.525 55.802 56.329 -0.004 0.000 1.884 19 c CB -1.460 41.046 42.510 -0.008 0.000 2.509 19 c HN 1.004 nan 8.230 nan 0.000 0.566 20 N N 1.499 120.197 118.700 -0.003 0.000 2.328 20 N HA 0.284 5.029 4.740 0.007 0.000 0.277 20 N C -0.460 175.052 175.510 0.004 0.000 1.286 20 N CA -0.947 52.102 53.050 -0.001 0.000 0.949 20 N CB 0.189 38.676 38.487 0.001 0.000 1.136 20 N HN 0.402 nan 8.380 nan 0.000 0.550 21 L N 0.754 121.983 121.223 0.010 0.000 2.490 21 L HA 0.069 4.414 4.340 0.007 0.000 0.274 21 L C 1.576 178.463 176.870 0.029 0.000 1.201 21 L CA 0.870 55.724 54.840 0.024 0.000 0.869 21 L CB -0.768 41.307 42.059 0.027 0.000 1.123 21 L HN 0.995 nan 8.230 nan 0.000 0.484 22 G N 2.697 111.523 108.800 0.044 0.000 2.176 22 G HA2 -0.222 3.742 3.960 0.007 0.000 0.253 22 G HA3 -0.222 3.742 3.960 0.007 0.000 0.253 22 G C 0.205 175.121 174.900 0.026 0.000 0.979 22 G CA 0.044 45.172 45.100 0.047 0.000 0.641 22 G HN 0.622 nan 8.290 nan 0.000 0.530 23 E N -0.878 119.328 120.200 0.010 0.000 2.367 23 E HA 0.626 4.980 4.350 0.007 0.000 0.273 23 E C 0.201 176.789 176.600 -0.020 0.000 0.903 23 E CA -0.416 55.982 56.400 -0.003 0.000 0.764 23 E CB 2.052 31.751 29.700 -0.001 0.000 1.252 23 E HN 0.520 nan 8.360 nan 0.000 0.446 24 G N -0.026 108.758 108.800 -0.027 0.000 2.630 24 G HA2 0.519 4.483 3.960 0.007 0.000 0.296 24 G HA3 0.519 4.483 3.960 0.007 0.000 0.296 24 G C -0.782 174.101 174.900 -0.028 0.000 1.285 24 G CA -0.754 44.322 45.100 -0.040 0.000 0.958 24 G HN 0.387 nan 8.290 nan 0.000 0.479 25 V N -0.072 119.826 119.914 -0.028 0.000 2.432 25 V HA 0.628 4.753 4.120 0.007 0.000 0.271 25 V C 0.997 177.079 176.094 -0.020 0.000 1.046 25 V CA 0.478 62.766 62.300 -0.019 0.000 0.945 25 V CB 0.589 32.403 31.823 -0.014 0.000 0.992 25 V HN 1.152 nan 8.190 nan 0.000 0.471 26 A N 4.565 127.375 122.820 -0.016 0.000 1.878 26 A HA 0.210 4.535 4.320 0.007 0.000 0.213 26 A C 1.145 178.722 177.584 -0.013 0.000 1.192 26 A CA 0.797 52.825 52.037 -0.014 0.000 0.619 26 A CB -0.180 18.813 19.000 -0.011 0.000 0.837 26 A HN 0.920 nan 8.150 nan 0.000 0.446 27 Q N -0.504 119.289 119.800 -0.012 0.000 2.305 27 Q HA 0.442 4.787 4.340 0.007 0.000 0.271 27 Q C -2.818 173.175 176.000 -0.012 0.000 1.046 27 Q CA -2.312 53.485 55.803 -0.011 0.000 0.798 27 Q CB 2.540 31.272 28.738 -0.009 0.000 1.286 27 Q HN 0.170 nan 8.270 nan 0.000 0.435 28 P HA 0.088 nan 4.420 nan 0.000 0.293 28 P C -0.471 176.820 177.300 -0.015 0.000 1.298 28 P CA -0.627 62.464 63.100 -0.015 0.000 0.757 28 P CB 0.520 32.210 31.700 -0.016 0.000 1.262 29 c N 0.954 119.543 118.600 -0.019 0.000 2.667 29 c HA 0.327 4.901 4.570 0.007 0.000 0.385 29 c C 1.788 175.871 174.090 -0.013 0.000 1.299 29 c CA 0.909 57.228 56.329 -0.017 0.000 1.554 29 c CB -1.712 40.785 42.510 -0.021 0.000 2.275 29 c HN 0.640 nan 8.230 nan 0.000 0.588 30 G N 2.532 111.327 108.800 -0.009 0.000 2.593 30 G HA2 0.363 4.327 3.960 0.007 0.000 0.212 30 G HA3 0.363 4.327 3.960 0.007 0.000 0.212 30 G C 1.370 176.267 174.900 -0.005 0.000 1.934 30 G CA 0.747 45.843 45.100 -0.007 0.000 0.861 30 G HN 0.672 nan 8.290 nan 0.000 0.629 31 A N -0.004 122.814 122.820 -0.003 0.000 1.862 31 A HA 0.252 4.576 4.320 0.007 0.000 0.211 31 A C 1.477 179.060 177.584 -0.001 0.000 1.220 31 A CA 0.533 52.570 52.037 -0.001 0.000 0.616 31 A CB -0.522 18.477 19.000 -0.001 0.000 0.878 31 A HN 0.371 nan 8.150 nan 0.000 0.453 32 N N 0.510 119.209 118.700 -0.002 0.000 2.327 32 N HA 0.121 4.865 4.740 0.007 0.000 0.257 32 N C 0.046 175.554 175.510 -0.004 0.000 1.281 32 N CA -0.200 52.848 53.050 -0.002 0.000 0.942 32 N CB 0.003 38.488 38.487 -0.003 0.000 1.199 32 N HN 0.300 nan 8.380 nan 0.000 0.532 33 Q N 0.342 120.139 119.800 -0.004 0.000 2.474 33 Q HA 0.017 4.361 4.340 0.007 0.000 0.256 33 Q C -0.009 175.985 176.000 -0.010 0.000 1.048 33 Q CA 0.222 56.020 55.803 -0.008 0.000 0.922 33 Q CB 0.252 28.986 28.738 -0.007 0.000 1.288 33 Q HN 0.700 nan 8.270 nan 0.000 0.484 34 T N -1.962 112.584 114.554 -0.014 0.000 2.919 34 T HA 0.381 4.736 4.350 0.007 0.000 0.302 34 T C 0.057 174.750 174.700 -0.011 0.000 1.031 34 T CA -0.799 61.293 62.100 -0.013 0.000 1.127 34 T CB 0.561 69.420 68.868 -0.016 0.000 0.952 34 T HN 0.228 nan 8.240 nan 0.000 0.540 35 V N 2.801 122.709 119.914 -0.010 0.000 2.417 35 V HA 0.394 4.519 4.120 0.007 0.000 0.291 35 V C 0.342 176.431 176.094 -0.009 0.000 1.024 35 V CA -1.048 61.247 62.300 -0.008 0.000 0.861 35 V CB 0.986 32.805 31.823 -0.007 0.000 0.985 35 V HN 1.164 nan 8.190 nan 0.000 0.436 36 c N 4.501 123.096 118.600 -0.008 0.000 2.366 36 c HA 0.753 5.327 4.570 0.007 0.000 0.345 36 c C 0.251 174.337 174.090 -0.007 0.000 1.209 36 c CA -0.611 55.713 56.329 -0.009 0.000 2.050 36 c CB 0.512 43.018 42.510 -0.007 0.000 2.359 36 c HN 1.039 nan 8.230 nan 0.000 0.527 37 E N 2.685 122.880 120.200 -0.009 0.000 2.343 37 E HA 0.598 4.952 4.350 0.007 0.000 0.270 37 E C -3.057 173.540 176.600 -0.005 0.000 0.895 37 E CA -1.762 54.634 56.400 -0.006 0.000 0.767 37 E CB 1.891 31.586 29.700 -0.007 0.000 1.248 37 E HN 0.363 nan 8.360 nan 0.000 0.440 38 P HA 0.125 nan 4.420 nan 0.000 0.279 38 P C -0.183 177.121 177.300 0.007 0.000 1.239 38 P CA -0.424 62.679 63.100 0.005 0.000 0.789 38 P CB 0.729 32.434 31.700 0.008 0.000 0.933 39 c N 3.166 121.774 118.600 0.013 0.000 2.652 39 c HA 0.217 4.791 4.570 0.007 0.000 0.412 39 c C 1.155 175.265 174.090 0.034 0.000 1.294 39 c CA -0.496 55.845 56.329 0.021 0.000 2.127 39 c CB -0.568 41.962 42.510 0.033 0.000 2.691 39 c HN 0.525 nan 8.230 nan 0.000 0.615 40 L N 3.206 124.450 121.223 0.036 0.000 2.261 40 L HA 0.193 4.537 4.340 0.007 0.000 0.289 40 L C 0.192 177.090 176.870 0.048 0.000 1.059 40 L CA 0.040 54.900 54.840 0.035 0.000 0.816 40 L CB 0.297 42.373 42.059 0.027 0.000 1.191 40 L HN 0.800 nan 8.230 nan 0.000 0.431 41 D N 3.514 123.939 120.400 0.041 0.000 2.662 41 D HA -0.099 4.545 4.640 0.007 0.000 0.237 41 D C 1.138 177.461 176.300 0.038 0.000 1.154 41 D CA 1.546 55.570 54.000 0.040 0.000 0.861 41 D CB 0.566 41.382 40.800 0.027 0.000 1.146 41 D HN 0.773 nan 8.370 nan 0.000 0.518 42 S N 0.686 116.413 115.700 0.044 0.000 2.691 42 S HA -0.332 4.142 4.470 0.007 0.000 0.262 42 S C 1.036 175.666 174.600 0.050 0.000 1.284 42 S CA 1.583 59.805 58.200 0.037 0.000 1.372 42 S CB -2.361 60.852 63.200 0.023 0.000 1.693 42 S HN 1.141 nan 8.310 nan 0.000 0.647 43 V N -2.116 117.835 119.914 0.061 0.000 3.151 43 V HA 0.561 4.685 4.120 0.007 0.000 0.241 43 V C 0.753 176.907 176.094 0.100 0.000 1.173 43 V CA 1.264 63.603 62.300 0.066 0.000 1.154 43 V CB 0.932 32.780 31.823 0.042 0.000 0.898 43 V HN 0.668 nan 8.190 nan 0.000 0.473 44 T N 1.310 115.931 114.554 0.111 0.000 2.906 44 T HA 0.743 5.097 4.350 0.007 0.000 0.295 44 T C -1.387 173.439 174.700 0.211 0.000 1.061 44 T CA -0.137 62.034 62.100 0.119 0.000 1.000 44 T CB 1.773 70.661 68.868 0.033 0.000 1.103 44 T HN 0.664 nan 8.240 nan 0.000 0.486 45 F N -0.221 119.729 119.950 -0.000 0.000 2.668 45 F HA 0.826 5.358 4.527 0.007 0.000 0.309 45 F C -0.890 174.909 175.800 -0.002 0.000 1.117 45 F CA -0.925 57.074 58.000 -0.001 0.000 0.951 45 F CB 1.606 40.605 39.000 -0.001 0.000 1.323 45 F HN 0.442 nan 8.300 nan 0.000 0.451 46 S N 1.231 116.953 115.700 0.036 0.000 2.779 46 S HA 0.332 4.807 4.470 0.007 0.000 0.293 46 S C -1.027 173.648 174.600 0.125 0.000 1.150 46 S CA -0.510 57.649 58.200 -0.069 0.000 1.057 46 S CB 0.671 63.831 63.200 -0.067 0.000 1.021 46 S HN 0.789 nan 8.310 nan 0.000 0.485 47 D N 3.466 123.980 120.400 0.189 0.000 2.525 47 D HA 0.294 4.939 4.640 0.007 0.000 0.229 47 D C 0.024 176.373 176.300 0.082 0.000 1.202 47 D CA -0.229 53.885 54.000 0.189 0.000 0.828 47 D CB 0.373 41.340 40.800 0.280 0.000 1.008 47 D HN 0.244 nan 8.370 nan 0.000 0.493 48 V N -0.016 119.918 119.914 0.034 0.000 3.012 48 V HA 0.279 4.404 4.120 0.007 0.000 0.307 48 V C -0.796 175.286 176.094 -0.020 0.000 1.166 48 V CA -1.008 61.289 62.300 -0.005 0.000 0.974 48 V CB 2.822 34.633 31.823 -0.020 0.000 1.040 48 V HN -0.048 nan 8.190 nan 0.000 0.428 49 V N 3.820 123.713 119.914 -0.035 0.000 2.383 49 V HA 0.752 4.877 4.120 0.007 0.000 0.275 49 V C 0.110 176.172 176.094 -0.052 0.000 1.036 49 V CA 0.217 62.497 62.300 -0.033 0.000 0.889 49 V CB 1.324 33.129 31.823 -0.029 0.000 0.985 49 V HN 0.908 nan 8.190 nan 0.000 0.459 50 S N 3.724 119.415 115.700 -0.014 0.000 2.537 50 S HA 0.682 5.156 4.470 0.007 0.000 0.271 50 S C 0.208 174.853 174.600 0.075 0.000 1.148 50 S CA 0.198 58.417 58.200 0.032 0.000 0.868 50 S CB 2.026 65.232 63.200 0.011 0.000 1.115 50 S HN 0.933 nan 8.310 nan 0.000 0.461 51 A N 1.962 124.871 122.820 0.149 0.000 2.348 51 A HA 0.315 4.639 4.320 0.007 0.000 0.224 51 A C 1.319 178.924 177.584 0.034 0.000 1.227 51 A CA 0.935 53.008 52.037 0.059 0.000 0.885 51 A CB -0.486 18.525 19.000 0.019 0.000 0.933 51 A HN 0.993 nan 8.150 nan 0.000 0.506 52 T N -2.842 111.754 114.554 0.070 0.000 2.999 52 T HA 0.153 4.508 4.350 0.007 0.000 0.247 52 T C 0.416 175.125 174.700 0.014 0.000 1.012 52 T CA -0.189 61.931 62.100 0.033 0.000 1.048 52 T CB -0.012 68.882 68.868 0.043 0.000 1.020 52 T HN 0.232 nan 8.240 nan 0.000 0.478 53 E N 3.997 124.205 120.200 0.013 0.000 2.257 53 E HA 0.234 4.588 4.350 0.007 0.000 0.278 53 E C -2.327 174.244 176.600 -0.048 0.000 1.049 53 E CA -1.849 54.536 56.400 -0.025 0.000 0.876 53 E CB 0.923 30.599 29.700 -0.040 0.000 1.035 53 E HN 0.367 nan 8.360 nan 0.000 0.419 54 P HA 0.068 nan 4.420 nan 0.000 0.274 54 P C 0.010 177.238 177.300 -0.120 0.000 1.246 54 P CA -0.528 62.530 63.100 -0.071 0.000 0.795 54 P CB 0.651 32.315 31.700 -0.061 0.000 1.006 55 c N 1.435 119.963 118.600 -0.119 0.000 2.597 55 c HA 0.032 4.606 4.570 0.007 0.000 0.412 55 c C 1.232 175.173 174.090 -0.248 0.000 1.348 55 c CA 0.430 56.651 56.329 -0.180 0.000 1.769 55 c CB -1.609 40.839 42.510 -0.103 0.000 2.641 55 c HN 0.472 nan 8.230 nan 0.000 0.612 56 K N 4.338 124.449 120.400 -0.481 0.000 2.118 56 K HA 0.457 4.782 4.320 0.007 0.000 0.254 56 K C -2.333 174.104 176.600 -0.271 0.000 0.961 56 K CA -1.108 54.895 56.287 -0.474 0.000 0.876 56 K CB 1.006 33.047 32.500 -0.765 0.000 1.077 56 K HN 0.431 nan 8.250 nan 0.000 0.440 57 P HA 0.085 nan 4.420 nan 0.000 0.275 57 P C -0.497 176.959 177.300 0.260 0.000 1.227 57 P CA -0.475 62.670 63.100 0.074 0.000 0.781 57 P CB 0.498 32.228 31.700 0.049 0.000 0.906 58 c N 2.589 121.357 118.600 0.281 0.000 2.563 58 c HA 0.062 4.636 4.570 0.007 0.000 0.411 58 c C 1.345 175.521 174.090 0.144 0.000 1.386 58 c CA 0.461 56.934 56.329 0.240 0.000 1.703 58 c CB -1.248 41.332 42.510 0.117 0.000 2.596 58 c HN 0.549 nan 8.230 nan 0.000 0.605 59 T N 3.865 118.474 114.554 0.093 0.000 2.918 59 T HA 0.131 4.485 4.350 0.007 0.000 0.302 59 T C 0.093 174.806 174.700 0.022 0.000 1.045 59 T CA -0.053 62.079 62.100 0.054 0.000 1.114 59 T CB 0.463 69.345 68.868 0.023 0.000 0.965 59 T HN 0.647 nan 8.240 nan 0.000 0.540 60 E N 0.959 121.173 120.200 0.023 0.000 2.156 60 E HA 0.228 4.582 4.350 0.007 0.000 0.279 60 E C -0.565 176.041 176.600 0.010 0.000 0.965 60 E CA -0.543 55.866 56.400 0.014 0.000 0.789 60 E CB 0.932 30.642 29.700 0.017 0.000 1.098 60 E HN 0.651 nan 8.360 nan 0.000 0.397 61 c N 5.083 123.687 118.600 0.007 0.000 2.619 61 c HA 0.227 4.802 4.570 0.007 0.000 0.389 61 c C 0.102 174.201 174.090 0.014 0.000 1.314 61 c CA -0.573 55.762 56.329 0.010 0.000 1.678 61 c CB -1.448 41.068 42.510 0.010 0.000 2.398 61 c HN 0.431 nan 8.230 nan 0.000 0.582 62 L N 2.736 123.969 121.223 0.016 0.000 2.301 62 L HA 0.894 5.239 4.340 0.007 0.000 0.264 62 L C 0.982 177.862 176.870 0.016 0.000 1.016 62 L CA 1.312 56.159 54.840 0.012 0.000 0.821 62 L CB 0.877 42.937 42.059 0.003 0.000 1.346 62 L HN 0.925 nan 8.230 nan 0.000 0.429 63 G N 1.007 109.809 108.800 0.004 0.000 2.559 63 G HA2 -0.279 3.685 3.960 0.007 0.000 0.282 63 G HA3 -0.279 3.685 3.960 0.007 0.000 0.282 63 G C 0.459 175.339 174.900 -0.033 0.000 1.177 63 G CA 0.149 45.245 45.100 -0.006 0.000 0.960 63 G HN 0.543 nan 8.290 nan 0.000 0.540 64 L N 1.989 123.194 121.223 -0.030 0.000 2.718 64 L HA 0.285 4.629 4.340 0.007 0.000 0.242 64 L C 0.887 177.647 176.870 -0.184 0.000 1.203 64 L CA 0.367 55.062 54.840 -0.241 0.000 1.011 64 L CB -0.552 41.280 42.059 -0.378 0.000 1.250 64 L HN 0.371 nan 8.230 nan 0.000 0.437 65 Q N -0.801 118.966 119.800 -0.055 0.000 2.372 65 Q HA 0.511 4.856 4.340 0.007 0.000 0.273 65 Q C -0.903 175.109 176.000 0.020 0.000 1.078 65 Q CA -0.419 55.367 55.803 -0.028 0.000 0.806 65 Q CB 2.956 31.692 28.738 -0.003 0.000 1.332 65 Q HN 0.064 nan 8.270 nan 0.000 0.435 66 S N 1.255 116.978 115.700 0.038 0.000 2.689 66 S HA 0.584 5.058 4.470 0.007 0.000 0.306 66 S C -0.754 173.873 174.600 0.045 0.000 1.104 66 S CA -0.751 57.499 58.200 0.082 0.000 0.973 66 S CB 1.419 64.739 63.200 0.200 0.000 1.121 66 S HN 0.619 nan 8.310 nan 0.000 0.523 67 M N 2.295 121.926 119.600 0.052 0.000 2.188 67 M HA 0.305 4.789 4.480 0.007 0.000 0.357 67 M C 0.362 176.681 176.300 0.031 0.000 1.204 67 M CA -0.056 55.259 55.300 0.025 0.000 1.095 67 M CB 0.825 33.436 32.600 0.018 0.000 1.604 67 M HN 0.726 nan 8.290 nan 0.000 0.464 68 S N 2.819 118.522 115.700 0.004 0.000 2.603 68 S HA 0.595 5.069 4.470 0.007 0.000 0.232 68 S C -0.049 174.546 174.600 -0.009 0.000 1.016 68 S CA 0.005 58.206 58.200 0.001 0.000 0.976 68 S CB 0.491 63.679 63.200 -0.020 0.000 0.921 68 S HN 0.845 nan 8.310 nan 0.000 0.516 69 A N 2.402 125.210 122.820 -0.020 0.000 2.485 69 A HA 0.689 5.013 4.320 0.007 0.000 0.285 69 A C -3.275 174.284 177.584 -0.042 0.000 1.045 69 A CA -1.316 50.703 52.037 -0.030 0.000 0.792 69 A CB 1.021 19.997 19.000 -0.040 0.000 1.307 69 A HN 0.171 nan 8.150 nan 0.000 0.406 70 P HA 0.147 nan 4.420 nan 0.000 0.268 70 P C 0.442 177.703 177.300 -0.065 0.000 1.205 70 P CA -0.002 63.077 63.100 -0.036 0.000 0.771 70 P CB 0.646 32.335 31.700 -0.018 0.000 0.858 71 c N 4.375 122.928 118.600 -0.078 0.000 2.592 71 c HA 0.203 4.777 4.570 0.007 0.000 0.408 71 c C 0.647 174.700 174.090 -0.060 0.000 1.436 71 c CA 0.198 56.455 56.329 -0.121 0.000 1.595 71 c CB -1.774 40.678 42.510 -0.098 0.000 2.487 71 c HN 0.484 nan 8.230 nan 0.000 0.610 72 V N 6.134 126.006 119.914 -0.070 0.000 3.155 72 V HA 0.473 4.597 4.120 0.007 0.000 0.313 72 V C 1.130 177.251 176.094 0.045 0.000 1.162 72 V CA 0.169 62.465 62.300 -0.007 0.000 1.048 72 V CB 1.970 33.786 31.823 -0.012 0.000 1.092 72 V HN 0.960 nan 8.190 nan 0.000 0.447 73 E N 2.054 122.295 120.200 0.068 0.000 2.233 73 E HA -0.162 4.192 4.350 0.007 0.000 0.199 73 E C 1.019 177.709 176.600 0.151 0.000 1.004 73 E CA 2.015 58.479 56.400 0.107 0.000 0.819 73 E CB -0.067 29.672 29.700 0.064 0.000 0.738 73 E HN 0.785 nan 8.360 nan 0.000 0.478 74 A N 0.344 123.230 122.820 0.111 0.000 2.538 74 A HA 0.193 4.518 4.320 0.007 0.000 0.269 74 A C -0.450 177.201 177.584 0.112 0.000 1.231 74 A CA -0.359 51.757 52.037 0.132 0.000 0.948 74 A CB 0.582 19.625 19.000 0.072 0.000 1.110 74 A HN 0.162 nan 8.150 nan 0.000 0.529 75 D N 0.104 120.499 120.400 -0.008 0.000 2.966 75 D HA 0.108 4.753 4.640 0.007 0.000 0.222 75 D C -1.639 174.288 176.300 -0.621 0.000 1.292 75 D CA -0.444 53.422 54.000 -0.224 0.000 0.907 75 D CB 1.591 42.311 40.800 -0.133 0.000 1.621 75 D HN 0.136 nan 8.370 nan 0.000 0.557 76 D N 0.779 120.469 120.400 -1.184 0.000 2.390 76 D HA 0.159 4.803 4.640 0.007 0.000 0.236 76 D C 0.143 176.157 176.300 -0.477 0.000 1.189 76 D CA 0.088 53.385 54.000 -1.173 0.000 0.887 76 D CB 1.055 41.329 40.800 -0.875 0.000 1.198 76 D HN 0.420 nan 8.370 nan 0.000 0.444 77 A N 1.940 124.569 122.820 -0.318 0.000 2.547 77 A HA 0.173 4.497 4.320 0.007 0.000 0.233 77 A C -0.105 177.395 177.584 -0.139 0.000 1.067 77 A CA -0.079 51.858 52.037 -0.166 0.000 0.763 77 A CB 0.370 19.309 19.000 -0.101 0.000 1.007 77 A HN 0.322 nan 8.150 nan 0.000 0.506 78 V N 1.792 121.651 119.914 -0.092 0.000 2.384 78 V HA 0.285 4.410 4.120 0.007 0.000 0.287 78 V C -0.025 176.041 176.094 -0.047 0.000 1.020 78 V CA -0.619 61.640 62.300 -0.069 0.000 0.850 78 V CB 0.887 32.673 31.823 -0.061 0.000 0.987 78 V HN 1.006 nan 8.190 nan 0.000 0.436 79 c N 5.726 124.303 118.600 -0.039 0.000 2.365 79 c HA 0.889 5.464 4.570 0.007 0.000 0.351 79 c C 0.434 174.502 174.090 -0.037 0.000 1.240 79 c CA -0.830 55.482 56.329 -0.027 0.000 2.062 79 c CB 0.884 43.385 42.510 -0.016 0.000 2.387 79 c HN 1.070 nan 8.230 nan 0.000 0.537 80 R N 1.058 121.532 120.500 -0.043 0.000 2.912 80 R HA 0.693 5.037 4.340 0.007 0.000 0.262 80 R C -1.235 175.016 176.300 -0.082 0.000 1.057 80 R CA -0.437 55.623 56.100 -0.066 0.000 0.981 80 R CB -0.407 29.848 30.300 -0.076 0.000 1.201 80 R HN 0.578 nan 8.270 nan 0.000 0.484 81 c N 1.808 120.344 118.600 -0.106 0.000 2.653 81 c HA 0.590 5.164 4.570 0.007 0.000 0.421 81 c C 1.286 175.339 174.090 -0.062 0.000 1.334 81 c CA 0.427 56.683 56.329 -0.123 0.000 1.885 81 c CB -0.469 41.940 42.510 -0.168 0.000 2.645 81 c HN 0.832 nan 8.230 nan 0.000 0.601 82 A N 4.130 126.947 122.820 -0.005 0.000 2.307 82 A HA 0.287 4.612 4.320 0.007 0.000 0.271 82 A C -0.444 177.264 177.584 0.207 0.000 1.188 82 A CA 0.007 52.129 52.037 0.142 0.000 0.810 82 A CB -0.057 19.068 19.000 0.208 0.000 1.123 82 A HN 0.837 nan 8.150 nan 0.000 0.509 83 Y N -0.499 119.900 120.300 0.165 0.000 2.436 83 Y HA 0.403 4.957 4.550 0.008 0.000 0.336 83 Y C 1.522 177.520 175.900 0.164 0.000 1.049 83 Y CA 0.898 59.087 58.100 0.149 0.000 1.294 83 Y CB 0.463 38.992 38.460 0.115 0.000 1.179 83 Y HN 1.046 nan 8.280 nan 0.000 0.520 84 G N 1.780 110.680 108.800 0.166 0.000 2.163 84 G HA2 -0.248 3.716 3.960 0.007 0.000 0.213 84 G HA3 -0.248 3.716 3.960 0.007 0.000 0.213 84 G C -0.752 173.859 174.900 -0.483 0.000 0.991 84 G CA -0.604 44.390 45.100 -0.177 0.000 0.653 84 G HN 0.578 nan 8.290 nan 0.000 0.518 85 Y N -0.774 119.517 120.300 -0.015 0.000 2.609 85 Y HA 0.705 5.258 4.550 0.004 0.000 0.342 85 Y C -0.007 175.937 175.900 0.073 0.000 1.058 85 Y CA -1.240 56.865 58.100 0.008 0.000 1.055 85 Y CB 1.652 40.077 38.460 -0.059 0.000 1.292 85 Y HN 0.454 nan 8.280 nan 0.000 0.476 86 Y N -1.392 118.942 120.300 0.057 0.000 2.562 86 Y HA 0.547 5.101 4.550 0.007 0.000 0.345 86 Y C -0.988 174.896 175.900 -0.027 0.000 1.045 86 Y CA -1.541 56.553 58.100 -0.011 0.000 1.028 86 Y CB 1.581 40.024 38.460 -0.028 0.000 1.297 86 Y HN 0.579 nan 8.280 nan 0.000 0.463 87 Q N 2.744 122.479 119.800 -0.108 0.000 2.324 87 Q HA 0.078 4.422 4.340 0.007 0.000 0.257 87 Q C -1.039 174.838 176.000 -0.205 0.000 1.080 87 Q CA -0.267 55.417 55.803 -0.198 0.000 0.907 87 Q CB 0.334 29.015 28.738 -0.096 0.000 1.274 87 Q HN 0.694 nan 8.270 nan 0.000 0.434 88 D N 4.352 124.528 120.400 -0.374 0.000 2.402 88 D HA -0.022 4.623 4.640 0.007 0.000 0.235 88 D C 0.648 176.907 176.300 -0.067 0.000 1.226 88 D CA -0.009 53.849 54.000 -0.238 0.000 0.918 88 D CB 0.659 41.262 40.800 -0.327 0.000 1.043 88 D HN 0.526 nan 8.370 nan 0.000 0.506 89 E N 2.744 122.945 120.200 0.002 0.000 2.132 89 E HA -0.320 4.034 4.350 0.007 0.000 0.218 89 E C 1.230 177.832 176.600 0.004 0.000 1.058 89 E CA 1.502 57.908 56.400 0.009 0.000 0.882 89 E CB -0.161 29.556 29.700 0.029 0.000 0.774 89 E HN 0.652 nan 8.360 nan 0.000 0.467 90 E N 0.499 120.707 120.200 0.013 0.000 2.510 90 E HA -0.067 4.288 4.350 0.007 0.000 0.202 90 E C 0.355 176.957 176.600 0.004 0.000 1.072 90 E CA 0.623 57.031 56.400 0.012 0.000 0.883 90 E CB 0.106 29.820 29.700 0.022 0.000 0.818 90 E HN 0.105 nan 8.360 nan 0.000 0.548 91 T N -3.896 110.653 114.554 -0.007 0.000 2.696 91 T HA 0.547 4.901 4.350 0.007 0.000 0.291 91 T C 0.960 175.658 174.700 -0.003 0.000 1.095 91 T CA -0.275 61.822 62.100 -0.005 0.000 1.026 91 T CB 0.934 69.799 68.868 -0.006 0.000 1.390 91 T HN -0.041 nan 8.240 nan 0.000 0.513 92 G N -0.104 108.704 108.800 0.013 0.000 2.434 92 G HA2 -0.004 3.960 3.960 0.007 0.000 0.214 92 G HA3 -0.004 3.960 3.960 0.007 0.000 0.214 92 G C 0.896 175.834 174.900 0.063 0.000 1.202 92 G CA 1.077 46.198 45.100 0.035 0.000 0.788 92 G HN 0.749 nan 8.290 nan 0.000 0.539 93 H N -1.237 117.785 119.070 -0.080 0.000 3.505 93 H HA 0.573 5.132 4.556 0.006 0.000 0.129 93 H C -0.451 174.788 175.328 -0.149 0.000 1.572 93 H CA -0.685 55.302 56.048 -0.102 0.000 1.611 93 H CB 0.812 30.518 29.762 -0.093 0.000 0.783 93 H HN 0.173 nan 8.280 nan 0.000 0.769 94 c N 1.699 120.145 118.600 -0.255 0.000 2.620 94 c HA 0.300 4.874 4.570 0.007 0.000 0.356 94 c C -0.698 173.325 174.090 -0.113 0.000 1.082 94 c CA -0.935 55.189 56.329 -0.341 0.000 1.293 94 c CB 0.402 42.617 42.510 -0.490 0.000 1.836 94 c HN 0.692 nan 8.230 nan 0.000 0.453 95 E N 1.621 121.724 120.200 -0.163 0.000 2.342 95 E HA 0.604 4.958 4.350 0.007 0.000 0.257 95 E C 0.192 176.931 176.600 0.231 0.000 1.150 95 E CA -0.570 55.866 56.400 0.059 0.000 0.926 95 E CB 0.776 30.487 29.700 0.018 0.000 1.074 95 E HN 0.759 nan 8.360 nan 0.000 0.449 96 A N 0.659 123.549 122.820 0.118 0.000 2.445 96 A HA 0.115 4.440 4.320 0.007 0.000 0.242 96 A C -0.039 177.494 177.584 -0.086 0.000 1.075 96 A CA -0.586 51.286 52.037 -0.274 0.000 0.777 96 A CB 0.082 18.941 19.000 -0.236 0.000 1.013 96 A HN 0.696 nan 8.150 nan 0.000 0.493 97 c N 2.334 120.783 118.600 -0.252 0.000 2.634 97 c HA 0.280 4.854 4.570 0.007 0.000 0.418 97 c C 1.338 175.320 174.090 -0.179 0.000 1.373 97 c CA -0.261 55.941 56.329 -0.211 0.000 1.756 97 c CB -1.008 41.181 42.510 -0.535 0.000 2.589 97 c HN 0.855 nan 8.230 nan 0.000 0.602 98 S N 1.917 117.560 115.700 -0.094 0.000 2.563 98 S HA 0.282 4.756 4.470 0.007 0.000 0.284 98 S C 0.215 174.801 174.600 -0.023 0.000 1.331 98 S CA -0.588 57.584 58.200 -0.048 0.000 1.047 98 S CB 0.388 63.565 63.200 -0.038 0.000 0.859 98 S HN 0.783 nan 8.310 nan 0.000 0.514 99 V N -0.461 119.460 119.914 0.012 0.000 2.716 99 V HA 0.496 4.620 4.120 0.007 0.000 0.304 99 V C -0.053 176.057 176.094 0.027 0.000 1.053 99 V CA -1.156 61.175 62.300 0.051 0.000 0.984 99 V CB 0.778 32.636 31.823 0.058 0.000 1.021 99 V HN 0.911 nan 8.190 nan 0.000 0.467 100 c N 4.424 123.040 118.600 0.027 0.000 2.416 100 c HA 0.385 4.960 4.570 0.007 0.000 0.355 100 c C 0.790 174.888 174.090 0.013 0.000 1.211 100 c CA -0.561 55.772 56.329 0.007 0.000 1.699 100 c CB -1.780 40.724 42.510 -0.010 0.000 2.310 100 c HN 0.900 nan 8.230 nan 0.000 0.539 101 E N 1.336 121.545 120.200 0.015 0.000 2.447 101 E HA 0.043 4.398 4.350 0.007 0.000 0.259 101 E C 0.321 176.943 176.600 0.037 0.000 1.196 101 E CA -0.029 56.384 56.400 0.022 0.000 0.995 101 E CB 0.493 30.202 29.700 0.015 0.000 0.974 101 E HN 0.462 nan 8.360 nan 0.000 0.465 102 V N 1.286 121.231 119.914 0.051 0.000 2.726 102 V HA 0.013 4.138 4.120 0.007 0.000 0.304 102 V C 1.595 177.769 176.094 0.132 0.000 1.115 102 V CA 2.136 64.495 62.300 0.099 0.000 1.264 102 V CB -0.049 31.834 31.823 0.099 0.000 0.867 102 V HN 0.972 nan 8.190 nan 0.000 0.498 103 G N 3.889 112.799 108.800 0.184 0.000 2.179 103 G HA2 -0.225 3.739 3.960 0.007 0.000 0.260 103 G HA3 -0.225 3.739 3.960 0.007 0.000 0.260 103 G C 0.242 175.199 174.900 0.094 0.000 0.977 103 G CA 0.228 45.443 45.100 0.192 0.000 0.641 103 G HN 0.884 nan 8.290 nan 0.000 0.533 104 S N -0.803 114.929 115.700 0.052 0.000 2.570 104 S HA 0.853 5.327 4.470 0.007 0.000 0.286 104 S C 0.228 174.817 174.600 -0.018 0.000 1.099 104 S CA 0.043 58.249 58.200 0.011 0.000 0.913 104 S CB 2.232 65.437 63.200 0.008 0.000 1.085 104 S HN 1.518 nan 8.310 nan 0.000 0.480 105 G N 0.500 109.273 108.800 -0.045 0.000 2.690 105 G HA2 0.593 4.557 3.960 0.007 0.000 0.291 105 G HA3 0.593 4.557 3.960 0.007 0.000 0.291 105 G C -1.515 173.336 174.900 -0.082 0.000 1.403 105 G CA -0.787 44.272 45.100 -0.069 0.000 0.864 105 G HN 0.583 nan 8.290 nan 0.000 0.480 106 L N 0.598 121.771 121.223 -0.084 0.000 2.559 106 L HA 0.251 4.596 4.340 0.007 0.000 0.282 106 L C 0.891 177.669 176.870 -0.154 0.000 1.232 106 L CA 0.771 55.556 54.840 -0.092 0.000 0.885 106 L CB 1.157 43.177 42.059 -0.065 0.000 1.131 106 L HN 0.286 nan 8.230 nan 0.000 0.498 107 V N 4.098 123.874 119.914 -0.230 0.000 3.001 107 V HA 0.250 4.374 4.120 0.007 0.000 0.228 107 V C 0.077 175.862 176.094 -0.516 0.000 1.204 107 V CA 0.179 62.192 62.300 -0.478 0.000 1.247 107 V CB -0.060 31.343 31.823 -0.700 0.000 1.093 107 V HN 0.532 nan 8.190 nan 0.000 0.504 108 F N 1.335 121.268 119.950 -0.028 0.000 2.482 108 F HA 0.537 5.068 4.527 0.007 0.000 0.331 108 F C 0.726 176.508 175.800 -0.031 0.000 1.115 108 F CA -0.846 57.136 58.000 -0.030 0.000 0.955 108 F CB 1.685 40.663 39.000 -0.037 0.000 1.136 108 F HN 0.053 nan 8.300 nan 0.000 0.452 109 S N 0.542 116.352 115.700 0.183 0.000 2.584 109 S HA 0.025 4.499 4.470 0.007 0.000 0.270 109 S C -0.164 174.477 174.600 0.068 0.000 1.346 109 S CA -1.004 57.259 58.200 0.104 0.000 1.018 109 S CB 1.123 64.376 63.200 0.088 0.000 0.899 109 S HN 0.809 nan 8.310 nan 0.000 0.542 110 c N 2.569 121.199 118.600 0.050 0.000 2.520 110 c HA 0.350 4.924 4.570 0.007 0.000 0.369 110 c C 1.137 175.226 174.090 -0.001 0.000 1.244 110 c CA -0.127 56.184 56.329 -0.031 0.000 1.677 110 c CB -1.108 41.358 42.510 -0.074 0.000 2.324 110 c HN 1.011 nan 8.230 nan 0.000 0.557 111 Q N 2.405 122.197 119.800 -0.013 0.000 2.141 111 Q HA 0.165 4.509 4.340 0.007 0.000 0.207 111 Q C 1.596 177.601 176.000 0.009 0.000 0.996 111 Q CA 2.072 57.873 55.803 -0.002 0.000 0.850 111 Q CB 0.217 28.946 28.738 -0.015 0.000 0.952 111 Q HN 0.892 nan 8.270 nan 0.000 0.512 112 D N -1.731 118.685 120.400 0.026 0.000 3.050 112 D HA 0.073 4.717 4.640 0.007 0.000 0.281 112 D C 0.746 177.097 176.300 0.085 0.000 1.246 112 D CA 0.370 54.387 54.000 0.028 0.000 1.073 112 D CB -0.154 40.639 40.800 -0.011 0.000 1.382 112 D HN 0.141 nan 8.370 nan 0.000 0.433 113 K N -0.781 119.675 120.400 0.093 0.000 2.374 113 K HA 0.201 4.525 4.320 0.007 0.000 0.202 113 K C 0.109 176.832 176.600 0.204 0.000 1.040 113 K CA -0.125 56.252 56.287 0.151 0.000 1.085 113 K CB 1.046 33.586 32.500 0.066 0.000 0.873 113 K HN 0.000 nan 8.250 nan 0.000 0.539 114 Q N 1.492 121.344 119.800 0.088 0.000 2.333 114 Q HA 0.193 4.537 4.340 0.007 0.000 0.265 114 Q C -1.011 174.794 176.000 -0.325 0.000 0.989 114 Q CA -0.594 55.164 55.803 -0.075 0.000 0.842 114 Q CB 0.938 29.639 28.738 -0.061 0.000 1.262 114 Q HN -0.078 nan 8.270 nan 0.000 0.451 115 N N 1.792 120.111 118.700 -0.636 0.000 2.513 115 N HA 0.257 5.001 4.740 0.007 0.000 0.274 115 N C -0.843 174.458 175.510 -0.349 0.000 1.189 115 N CA -0.088 52.420 53.050 -0.903 0.000 0.975 115 N CB 0.846 38.723 38.487 -1.017 0.000 1.157 115 N HN 0.692 nan 8.380 nan 0.000 0.465 116 T N 0.708 115.107 114.554 -0.258 0.000 2.923 116 T HA 0.085 4.439 4.350 0.007 0.000 0.309 116 T C -0.051 174.614 174.700 -0.058 0.000 1.059 116 T CA 0.008 62.054 62.100 -0.090 0.000 1.133 116 T CB -0.012 68.828 68.868 -0.047 0.000 1.053 116 T HN 0.203 nan 8.240 nan 0.000 0.530 117 V N 2.920 122.835 119.914 0.001 0.000 2.444 117 V HA 0.402 4.526 4.120 0.007 0.000 0.294 117 V C 0.193 176.242 176.094 -0.075 0.000 1.022 117 V CA -0.940 61.357 62.300 -0.006 0.000 0.850 117 V CB 1.364 33.249 31.823 0.103 0.000 0.992 117 V HN 1.122 nan 8.190 nan 0.000 0.426 118 c N 3.696 122.255 118.600 -0.069 0.000 2.595 118 c HA 0.857 5.432 4.570 0.007 0.000 0.338 118 c C 0.015 174.054 174.090 -0.085 0.000 1.219 118 c CA -0.719 55.563 56.329 -0.078 0.000 1.811 118 c CB 1.564 44.048 42.510 -0.042 0.000 2.313 118 c HN 1.030 nan 8.230 nan 0.000 0.499 119 E N 0.084 120.234 120.200 -0.083 0.000 2.343 119 E HA 0.519 4.873 4.350 0.007 0.000 0.270 119 E C -1.493 175.083 176.600 -0.039 0.000 0.895 119 E CA -0.580 55.779 56.400 -0.068 0.000 0.767 119 E CB 1.269 30.913 29.700 -0.094 0.000 1.248 119 E HN 0.648 nan 8.360 nan 0.000 0.440 120 E N 0.924 121.112 120.200 -0.020 0.000 2.354 120 E HA 0.181 4.535 4.350 0.007 0.000 0.269 120 E C -0.545 176.053 176.600 -0.003 0.000 1.036 120 E CA -0.663 55.739 56.400 0.003 0.000 0.876 120 E CB 0.917 30.628 29.700 0.018 0.000 1.009 120 E HN 0.414 nan 8.360 nan 0.000 0.416 121 c N 5.412 124.017 118.600 0.009 0.000 2.648 121 c HA 0.135 4.709 4.570 0.007 0.000 0.415 121 c C -1.299 172.790 174.090 -0.001 0.000 1.366 121 c CA -1.251 55.074 56.329 -0.005 0.000 1.756 121 c CB -1.278 41.233 42.510 0.003 0.000 2.549 121 c HN 0.599 nan 8.230 nan 0.000 0.597 122 P HA 0.180 nan 4.420 nan 0.000 0.273 122 P C -0.357 176.937 177.300 -0.009 0.000 1.250 122 P CA -0.136 62.957 63.100 -0.012 0.000 0.793 122 P CB 0.485 32.173 31.700 -0.020 0.000 1.011 123 E N -0.748 119.446 120.200 -0.009 0.000 2.398 123 E HA 0.321 4.675 4.350 0.007 0.000 0.263 123 E C 0.859 177.452 176.600 -0.012 0.000 1.046 123 E CA -0.188 56.205 56.400 -0.013 0.000 0.908 123 E CB -0.593 29.099 29.700 -0.014 0.000 0.963 123 E HN 0.778 nan 8.360 nan 0.000 0.431 124 G N 2.062 110.854 108.800 -0.013 0.000 2.168 124 G HA2 -0.311 3.654 3.960 0.007 0.000 0.263 124 G HA3 -0.311 3.654 3.960 0.007 0.000 0.263 124 G C 0.250 175.164 174.900 0.024 0.000 0.977 124 G CA 0.702 45.800 45.100 -0.003 0.000 0.659 124 G HN 1.180 nan 8.290 nan 0.000 0.533 125 T N -1.942 112.628 114.554 0.027 0.000 2.916 125 T HA 0.795 5.149 4.350 0.007 0.000 0.292 125 T C -0.515 174.245 174.700 0.099 0.000 1.055 125 T CA -0.173 61.956 62.100 0.048 0.000 1.009 125 T CB 2.735 71.588 68.868 -0.025 0.000 1.118 125 T HN 1.576 nan 8.240 nan 0.000 0.497 126 Y N -0.865 119.400 120.300 -0.059 0.000 2.609 126 Y HA 0.842 5.396 4.550 0.007 0.000 0.342 126 Y C -0.758 175.127 175.900 -0.024 0.000 1.058 126 Y CA -1.324 56.742 58.100 -0.058 0.000 1.055 126 Y CB 1.650 40.054 38.460 -0.094 0.000 1.292 126 Y HN 0.827 nan 8.280 nan 0.000 0.476 127 S N 1.128 116.821 115.700 -0.012 0.000 2.737 127 S HA 0.263 4.738 4.470 0.007 0.000 0.269 127 S C -1.167 173.528 174.600 0.160 0.000 1.150 127 S CA -0.470 57.690 58.200 -0.065 0.000 1.077 127 S CB 0.153 63.319 63.200 -0.056 0.000 1.075 127 S HN 0.838 nan 8.310 nan 0.000 0.476 128 D N 2.781 123.319 120.400 0.231 0.000 2.358 128 D HA 0.297 4.941 4.640 0.007 0.000 0.224 128 D C 0.304 176.686 176.300 0.138 0.000 1.123 128 D CA 0.050 54.193 54.000 0.239 0.000 0.833 128 D CB 0.273 41.239 40.800 0.277 0.000 0.946 128 D HN 0.537 nan 8.370 nan 0.000 0.505 129 E N -0.779 119.470 120.200 0.082 0.000 2.433 129 E HA 0.736 5.090 4.350 0.007 0.000 0.273 129 E C -1.413 175.206 176.600 0.031 0.000 0.950 129 E CA -1.312 55.117 56.400 0.048 0.000 0.796 129 E CB 2.143 31.857 29.700 0.025 0.000 1.330 129 E HN 0.052 nan 8.360 nan 0.000 0.455 130 A N 2.442 125.277 122.820 0.025 0.000 2.536 130 A HA 0.581 4.906 4.320 0.007 0.000 0.329 130 A C -1.040 176.555 177.584 0.019 0.000 1.321 130 A CA -0.505 51.546 52.037 0.022 0.000 0.804 130 A CB -0.609 18.407 19.000 0.026 0.000 1.126 130 A HN 0.597 nan 8.150 nan 0.000 0.480 131 N N -0.515 118.190 118.700 0.007 0.000 3.204 131 N HA 0.426 5.170 4.740 0.007 0.000 0.285 131 N C -0.356 175.166 175.510 0.020 0.000 1.536 131 N CA -0.567 52.483 53.050 0.000 0.000 0.832 131 N CB 0.409 38.847 38.487 -0.082 0.000 1.645 131 N HN 0.388 nan 8.380 nan 0.000 0.586 132 H N -2.151 116.902 119.070 -0.027 0.000 2.488 132 H HA 0.492 5.052 4.556 0.006 0.000 0.294 132 H C 0.185 175.499 175.328 -0.025 0.000 1.088 132 H CA -0.211 55.818 56.048 -0.032 0.000 1.086 132 H CB -0.082 29.657 29.762 -0.039 0.000 1.569 132 H HN 0.403 nan 8.280 nan 0.000 0.548 133 V N -4.305 115.469 119.914 -0.233 0.000 3.411 133 V HA 0.273 4.398 4.120 0.007 0.000 0.287 133 V C -0.314 175.716 176.094 -0.107 0.000 1.543 133 V CA -0.458 61.737 62.300 -0.174 0.000 1.028 133 V CB 0.709 32.386 31.823 -0.244 0.000 0.840 133 V HN 0.074 nan 8.190 nan 0.000 0.435 134 D N 3.831 124.172 120.400 -0.099 0.000 2.193 134 D HA 0.536 5.180 4.640 0.007 0.000 0.244 134 D C -2.556 173.687 176.300 -0.095 0.000 1.064 134 D CA -1.452 52.492 54.000 -0.094 0.000 0.845 134 D CB 2.214 42.954 40.800 -0.099 0.000 1.148 134 D HN 0.254 nan 8.370 nan 0.000 0.464 135 P HA 0.164 nan 4.420 nan 0.000 0.279 135 P C -0.181 177.032 177.300 -0.144 0.000 1.282 135 P CA -0.546 62.488 63.100 -0.110 0.000 0.788 135 P CB 0.683 32.324 31.700 -0.098 0.000 1.139 136 c N 0.302 118.817 118.600 -0.141 0.000 2.634 136 c HA 0.173 4.747 4.570 0.007 0.000 0.418 136 c C 1.059 175.012 174.090 -0.230 0.000 1.373 136 c CA -0.116 56.102 56.329 -0.185 0.000 1.756 136 c CB -1.952 40.484 42.510 -0.124 0.000 2.589 136 c HN 0.284 nan 8.230 nan 0.000 0.602 137 L N 6.843 127.821 121.223 -0.409 0.000 2.357 137 L HA 0.422 4.766 4.340 0.007 0.000 0.273 137 L C -1.833 174.915 176.870 -0.202 0.000 1.080 137 L CA -1.602 53.020 54.840 -0.363 0.000 0.803 137 L CB 0.590 42.319 42.059 -0.550 0.000 1.174 137 L HN 0.413 nan 8.230 nan 0.000 0.443 138 P HA 0.029 nan 4.420 nan 0.000 0.271 138 P C -0.764 176.644 177.300 0.180 0.000 1.216 138 P CA -0.492 62.640 63.100 0.053 0.000 0.776 138 P CB 0.645 32.358 31.700 0.023 0.000 0.881 139 c N 2.398 121.088 118.600 0.149 0.000 2.648 139 c HA 0.093 4.668 4.570 0.007 0.000 0.419 139 c C 1.216 175.328 174.090 0.036 0.000 1.352 139 c CA 0.151 56.539 56.329 0.098 0.000 1.816 139 c CB -1.116 41.399 42.510 0.009 0.000 2.598 139 c HN 0.547 nan 8.230 nan 0.000 0.598 140 T N 3.649 118.205 114.554 0.003 0.000 2.800 140 T HA 0.122 4.476 4.350 0.007 0.000 0.283 140 T C 0.311 174.989 174.700 -0.038 0.000 0.999 140 T CA 0.138 62.225 62.100 -0.023 0.000 1.176 140 T CB 0.034 68.870 68.868 -0.053 0.000 0.973 140 T HN 0.509 nan 8.240 nan 0.000 0.519 141 V N 3.353 123.253 119.914 -0.024 0.000 2.716 141 V HA 0.259 4.384 4.120 0.007 0.000 0.304 141 V C 0.378 176.455 176.094 -0.028 0.000 1.053 141 V CA -0.757 61.526 62.300 -0.028 0.000 0.984 141 V CB 1.671 33.483 31.823 -0.019 0.000 1.021 141 V HN 1.005 nan 8.190 nan 0.000 0.467 142 c N 4.005 122.587 118.600 -0.031 0.000 2.271 142 c HA 0.382 4.956 4.570 0.007 0.000 0.323 142 c C 0.455 174.532 174.090 -0.021 0.000 1.245 142 c CA -1.173 55.140 56.329 -0.028 0.000 1.548 142 c CB -0.484 42.006 42.510 -0.033 0.000 2.214 142 c HN 0.975 nan 8.230 nan 0.000 0.477 143 E N 1.425 121.614 120.200 -0.018 0.000 2.452 143 E HA 0.045 4.399 4.350 0.007 0.000 0.261 143 E C 0.705 177.296 176.600 -0.014 0.000 0.987 143 E CA 0.377 56.769 56.400 -0.014 0.000 0.926 143 E CB 0.584 30.277 29.700 -0.012 0.000 0.934 143 E HN 0.781 nan 8.360 nan 0.000 0.452 144 D N 2.174 122.566 120.400 -0.012 0.000 4.047 144 D HA -0.477 4.167 4.640 0.007 0.000 0.199 144 D C 1.665 177.958 176.300 -0.011 0.000 1.319 144 D CA 2.840 56.833 54.000 -0.011 0.000 0.865 144 D CB -1.009 39.785 40.800 -0.009 0.000 0.911 144 D HN 0.675 nan 8.370 nan 0.000 0.579 145 T N -0.180 114.368 114.554 -0.011 0.000 2.580 145 T HA -0.234 4.121 4.350 0.007 0.000 0.265 145 T C 0.618 175.311 174.700 -0.012 0.000 1.063 145 T CA 1.579 63.673 62.100 -0.010 0.000 1.170 145 T CB -0.667 68.196 68.868 -0.009 0.000 0.863 145 T HN 0.475 nan 8.240 nan 0.000 0.418 146 E N 1.212 121.404 120.200 -0.014 0.000 2.383 146 E HA 0.291 4.646 4.350 0.007 0.000 0.264 146 E C -0.058 176.531 176.600 -0.018 0.000 1.050 146 E CA -0.395 55.995 56.400 -0.016 0.000 0.896 146 E CB 0.633 30.322 29.700 -0.019 0.000 0.982 146 E HN 0.289 nan 8.360 nan 0.000 0.424 147 R N 2.557 123.046 120.500 -0.018 0.000 2.337 147 R HA 0.060 4.404 4.340 0.007 0.000 0.319 147 R C -0.455 175.830 176.300 -0.024 0.000 0.954 147 R CA -0.480 55.608 56.100 -0.020 0.000 0.840 147 R CB 0.811 31.101 30.300 -0.017 0.000 1.164 147 R HN 0.631 nan 8.270 nan 0.000 0.472 148 Q N 4.306 124.088 119.800 -0.030 0.000 2.395 148 Q HA 0.056 4.400 4.340 0.007 0.000 0.271 148 Q C 0.769 176.748 176.000 -0.035 0.000 1.026 148 Q CA -0.124 55.656 55.803 -0.038 0.000 0.900 148 Q CB 0.894 29.603 28.738 -0.049 0.000 1.266 148 Q HN 0.717 nan 8.270 nan 0.000 0.430 149 L N 0.548 121.749 121.223 -0.036 0.000 2.046 149 L HA 0.257 4.601 4.340 0.007 0.000 0.203 149 L C 0.812 177.657 176.870 -0.043 0.000 1.111 149 L CA -0.209 54.611 54.840 -0.032 0.000 0.769 149 L CB -0.276 41.768 42.059 -0.025 0.000 0.914 149 L HN 0.505 nan 8.230 nan 0.000 0.448 150 R N 2.231 122.699 120.500 -0.054 0.000 2.421 150 R HA 0.100 4.444 4.340 0.007 0.000 0.305 150 R C -0.418 175.823 176.300 -0.098 0.000 1.039 150 R CA 0.046 56.102 56.100 -0.073 0.000 1.003 150 R CB 0.317 30.565 30.300 -0.086 0.000 0.959 150 R HN 0.517 nan 8.270 nan 0.000 0.427 151 E N 1.627 121.767 120.200 -0.099 0.000 2.390 151 E HA -0.004 4.350 4.350 0.007 0.000 0.261 151 E C -0.077 176.413 176.600 -0.183 0.000 1.076 151 E CA -0.534 55.795 56.400 -0.119 0.000 0.905 151 E CB 0.717 30.358 29.700 -0.098 0.000 0.984 151 E HN 0.444 nan 8.360 nan 0.000 0.427 152 c N 2.497 120.984 118.600 -0.189 0.000 2.679 152 c HA 0.252 4.826 4.570 0.007 0.000 0.417 152 c C 0.507 174.410 174.090 -0.312 0.000 1.302 152 c CA 0.413 56.593 56.329 -0.249 0.000 1.973 152 c CB -0.899 41.507 42.510 -0.174 0.000 2.715 152 c HN 0.789 nan 8.230 nan 0.000 0.628 153 T N 2.393 116.672 114.554 -0.459 0.000 2.883 153 T HA 0.476 4.830 4.350 0.007 0.000 0.301 153 T C -2.250 172.122 174.700 -0.547 0.000 1.158 153 T CA -1.231 60.445 62.100 -0.707 0.000 1.007 153 T CB 1.717 69.666 68.868 -1.531 0.000 1.186 153 T HN 0.303 nan 8.240 nan 0.000 0.499 154 P HA -0.001 nan 4.420 nan 0.000 0.220 154 P C 0.687 178.049 177.300 0.103 0.000 1.144 154 P CA 1.142 64.220 63.100 -0.037 0.000 0.800 154 P CB -0.172 31.604 31.700 0.128 0.000 0.772 155 W N -1.999 119.350 121.300 0.083 0.000 3.177 155 W HA 0.686 5.350 4.660 0.007 0.000 0.309 155 W C -0.234 176.350 176.519 0.108 0.000 1.224 155 W CA -0.022 57.376 57.345 0.089 0.000 1.718 155 W CB 0.013 29.500 29.460 0.045 0.000 1.078 155 W HN -0.154 nan 8.180 nan 0.000 0.618 156 A N 1.071 123.743 122.820 -0.248 0.000 2.540 156 A HA 0.350 4.674 4.320 0.007 0.000 0.297 156 A C -1.406 175.857 177.584 -0.535 0.000 1.056 156 A CA -0.654 51.237 52.037 -0.243 0.000 0.700 156 A CB 0.776 19.699 19.000 -0.128 0.000 1.280 156 A HN -0.009 nan 8.150 nan 0.000 0.398 157 D N 1.651 121.491 120.400 -0.934 0.000 2.419 157 D HA 0.408 5.052 4.640 0.007 0.000 0.236 157 D C 0.920 176.939 176.300 -0.468 0.000 1.165 157 D CA 1.158 54.556 54.000 -1.002 0.000 0.882 157 D CB 1.090 41.247 40.800 -1.072 0.000 1.201 157 D HN 0.908 nan 8.370 nan 0.000 0.443 158 A N 2.762 125.377 122.820 -0.342 0.000 2.531 158 A HA 0.162 4.486 4.320 0.007 0.000 0.236 158 A C 0.416 177.896 177.584 -0.173 0.000 1.062 158 A CA 0.191 52.102 52.037 -0.211 0.000 0.760 158 A CB 0.153 19.061 19.000 -0.154 0.000 0.995 158 A HN 0.622 nan 8.150 nan 0.000 0.501 159 E N 0.431 120.556 120.200 -0.124 0.000 2.212 159 E HA 0.558 4.913 4.350 0.007 0.000 0.268 159 E C -1.457 175.104 176.600 -0.065 0.000 0.902 159 E CA -0.551 55.794 56.400 -0.092 0.000 0.779 159 E CB 1.446 31.100 29.700 -0.076 0.000 1.172 159 E HN 0.737 nan 8.360 nan 0.000 0.409 160 c N 2.664 121.233 118.600 -0.052 0.000 2.712 160 c HA 0.655 5.229 4.570 0.007 0.000 0.308 160 c C -0.591 173.481 174.090 -0.029 0.000 1.201 160 c CA -0.570 55.735 56.329 -0.040 0.000 1.554 160 c CB 1.667 44.153 42.510 -0.040 0.000 2.117 160 c HN 0.893 nan 8.230 nan 0.000 0.480 161 E N 0.000 120.185 120.200 -0.025 0.000 2.725 161 E HA 0.000 4.354 4.350 0.007 0.000 0.291 161 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 161 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440