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 3aa4_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMELMA DATA SEQUENCE VIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKKRGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGHAGHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE QV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.898 176.870 0.047 0.000 1.165 2 L CA 0.000 54.865 54.840 0.041 0.000 0.813 2 L CB 0.000 42.085 42.059 0.044 0.000 0.961 3 K N 1.419 121.835 120.400 0.027 0.000 2.401 3 K HA 0.244 4.559 4.320 -0.009 0.000 0.278 3 K C -0.310 176.325 176.600 0.058 0.000 1.018 3 K CA 0.179 56.483 56.287 0.028 0.000 0.981 3 K CB 0.542 32.950 32.500 -0.153 0.000 0.933 3 K HN 0.595 nan 8.250 nan 0.000 0.477 4 Q N 3.199 123.080 119.800 0.135 0.000 2.278 4 Q HA 0.390 4.725 4.340 -0.009 0.000 0.257 4 Q C -1.436 174.645 176.000 0.135 0.000 0.928 4 Q CA -0.815 55.041 55.803 0.089 0.000 0.932 4 Q CB 1.207 29.979 28.738 0.056 0.000 1.221 4 Q HN 0.392 nan 8.270 nan 0.000 0.434 5 V N 3.783 123.715 119.914 0.029 0.000 2.656 5 V HA 0.350 4.465 4.120 -0.009 0.000 0.307 5 V C -0.854 175.196 176.094 -0.074 0.000 1.051 5 V CA -0.822 61.493 62.300 0.025 0.000 0.893 5 V CB 2.143 33.940 31.823 -0.043 0.000 0.999 5 V HN 0.825 nan 8.190 nan 0.000 0.426 6 E N 4.044 124.211 120.200 -0.054 0.000 2.175 6 E HA 0.634 4.979 4.350 -0.009 0.000 0.278 6 E C -1.139 175.307 176.600 -0.256 0.000 0.969 6 E CA -0.393 55.890 56.400 -0.196 0.000 0.796 6 E CB 2.234 31.896 29.700 -0.065 0.000 1.104 6 E HN 0.491 nan 8.360 nan 0.000 0.395 7 I N 3.304 123.578 120.570 -0.493 0.000 2.509 7 I HA 0.412 4.577 4.170 -0.009 0.000 0.293 7 I C -0.985 174.744 176.117 -0.647 0.000 1.020 7 I CA -0.769 60.307 61.300 -0.372 0.000 1.088 7 I CB 1.067 38.895 38.000 -0.287 0.000 1.267 7 I HN 0.410 nan 8.210 nan 0.000 0.430 8 F N 2.682 122.632 119.950 0.001 0.000 2.540 8 F HA 0.619 5.141 4.527 -0.009 0.000 0.317 8 F C 0.207 176.038 175.800 0.051 0.000 1.104 8 F CA -0.634 57.379 58.000 0.021 0.000 0.913 8 F CB 2.413 41.430 39.000 0.029 0.000 1.170 8 F HN 0.349 nan 8.300 nan 0.000 0.450 9 T N -1.134 113.557 114.554 0.227 0.000 2.900 9 T HA 0.741 5.085 4.350 -0.009 0.000 0.303 9 T C -1.749 173.069 174.700 0.196 0.000 1.142 9 T CA -0.615 61.597 62.100 0.187 0.000 1.007 9 T CB 2.675 71.619 68.868 0.126 0.000 1.156 9 T HN 0.544 nan 8.240 nan 0.000 0.490 10 D N -0.958 119.561 120.400 0.198 0.000 2.622 10 D HA 0.711 5.346 4.640 -0.009 0.000 0.255 10 D C -0.836 175.586 176.300 0.203 0.000 1.246 10 D CA 0.036 54.153 54.000 0.195 0.000 0.795 10 D CB 2.062 42.979 40.800 0.195 0.000 1.369 10 D HN 1.149 nan 8.370 nan 0.000 0.425 11 G N -0.212 108.692 108.800 0.174 0.000 2.703 11 G HA2 0.657 4.611 3.960 -0.009 0.000 0.294 11 G HA3 0.657 4.611 3.960 -0.009 0.000 0.294 11 G C -1.377 173.588 174.900 0.108 0.000 1.451 11 G CA -0.015 45.185 45.100 0.168 0.000 0.869 11 G HN 0.958 nan 8.290 nan 0.000 0.516 12 S N -1.586 114.165 115.700 0.084 0.000 2.643 12 S HA 0.634 5.099 4.470 -0.009 0.000 0.266 12 S C -1.139 173.477 174.600 0.026 0.000 1.130 12 S CA -0.819 57.407 58.200 0.043 0.000 0.817 12 S CB 1.075 64.304 63.200 0.048 0.000 1.107 12 S HN 1.153 nan 8.310 nan 0.000 0.471 13 C N 1.187 120.488 119.300 0.001 0.000 2.391 13 C HA 0.583 5.038 4.460 -0.009 0.000 0.339 13 C C 2.175 177.167 174.990 0.003 0.000 1.205 13 C CA -0.738 58.276 59.018 -0.006 0.000 1.937 13 C CB 0.319 28.037 27.740 -0.037 0.000 2.341 13 C HN 0.887 nan 8.230 nan 0.000 0.516 14 L N 1.905 123.132 121.223 0.006 0.000 2.017 14 L HA 0.116 4.451 4.340 -0.009 0.000 0.208 14 L C 1.354 178.226 176.870 0.003 0.000 1.073 14 L CA 1.482 56.327 54.840 0.007 0.000 0.745 14 L CB -0.573 41.491 42.059 0.009 0.000 0.894 14 L HN 0.857 nan 8.230 nan 0.000 0.432 15 G N -0.925 107.874 108.800 -0.000 0.000 2.571 15 G HA2 0.335 4.290 3.960 -0.009 0.000 0.304 15 G HA3 0.335 4.290 3.960 -0.009 0.000 0.304 15 G C -1.602 173.289 174.900 -0.014 0.000 1.314 15 G CA -0.450 44.648 45.100 -0.003 0.000 0.975 15 G HN 0.063 nan 8.290 nan 0.000 0.485 16 N N 1.587 120.276 118.700 -0.019 0.000 2.446 16 N HA 0.461 5.196 4.740 -0.009 0.000 0.265 16 N C -2.202 173.295 175.510 -0.022 0.000 0.975 16 N CA -1.224 51.802 53.050 -0.039 0.000 0.928 16 N CB 1.988 40.449 38.487 -0.043 0.000 1.160 16 N HN 0.320 nan 8.380 nan 0.000 0.495 17 P HA 0.550 nan 4.420 nan 0.000 0.281 17 P C -0.178 177.111 177.300 -0.018 0.000 1.249 17 P CA -0.133 62.935 63.100 -0.054 0.000 0.810 17 P CB 1.922 33.629 31.700 0.012 0.000 1.008 18 G N 1.134 109.908 108.800 -0.043 0.000 2.356 18 G HA2 0.301 4.255 3.960 -0.009 0.000 0.281 18 G HA3 0.301 4.255 3.960 -0.009 0.000 0.281 18 G C -3.368 171.529 174.900 -0.004 0.000 1.246 18 G CA -0.763 44.337 45.100 -0.000 0.000 0.889 18 G HN 0.334 nan 8.290 nan 0.000 0.486 19 P HA 0.458 nan 4.420 nan 0.000 0.265 19 P C 0.266 177.581 177.300 0.024 0.000 1.193 19 P CA 0.838 63.955 63.100 0.028 0.000 0.765 19 P CB 1.221 32.933 31.700 0.021 0.000 0.823 20 G N 0.603 109.436 108.800 0.055 0.000 2.649 20 G HA2 0.725 4.680 3.960 -0.009 0.000 0.290 20 G HA3 0.725 4.680 3.960 -0.009 0.000 0.290 20 G C -1.280 173.693 174.900 0.122 0.000 1.426 20 G CA -0.532 44.603 45.100 0.058 0.000 0.794 20 G HN 0.688 nan 8.290 nan 0.000 0.483 21 G N -1.656 107.212 108.800 0.113 0.000 2.559 21 G HA2 0.734 4.689 3.960 -0.009 0.000 0.291 21 G HA3 0.734 4.689 3.960 -0.009 0.000 0.291 21 G C -1.601 173.386 174.900 0.144 0.000 1.424 21 G CA -0.277 44.890 45.100 0.112 0.000 0.786 21 G HN 1.533 nan 8.290 nan 0.000 0.485 22 Y N -1.443 118.947 120.300 0.151 0.000 2.602 22 Y HA 0.882 5.426 4.550 -0.009 0.000 0.342 22 Y C 0.133 176.107 175.900 0.124 0.000 1.029 22 Y CA -1.571 56.603 58.100 0.124 0.000 1.080 22 Y CB 1.865 40.399 38.460 0.123 0.000 1.284 22 Y HN 0.930 nan 8.280 nan 0.000 0.485 23 G N 0.199 109.222 108.800 0.372 0.000 2.662 23 G HA2 0.747 4.702 3.960 -0.009 0.000 0.302 23 G HA3 0.747 4.702 3.960 -0.009 0.000 0.302 23 G C -1.951 173.164 174.900 0.359 0.000 1.389 23 G CA -0.637 44.647 45.100 0.307 0.000 0.998 23 G HN 1.132 nan 8.290 nan 0.000 0.502 24 A N 1.472 124.525 122.820 0.389 0.000 2.515 24 A HA 0.860 5.175 4.320 -0.009 0.000 0.298 24 A C -1.126 176.679 177.584 0.368 0.000 1.059 24 A CA -0.609 51.625 52.037 0.327 0.000 0.698 24 A CB 1.383 20.523 19.000 0.232 0.000 1.289 24 A HN 0.710 nan 8.150 nan 0.000 0.404 25 I N 2.109 122.875 120.570 0.327 0.000 2.447 25 I HA 0.342 4.507 4.170 -0.009 0.000 0.287 25 I C -0.977 175.336 176.117 0.327 0.000 1.023 25 I CA -0.258 61.236 61.300 0.324 0.000 1.083 25 I CB 1.712 39.875 38.000 0.272 0.000 1.245 25 I HN 0.468 nan 8.210 nan 0.000 0.434 26 L N 6.447 127.858 121.223 0.313 0.000 2.307 26 L HA 0.613 4.948 4.340 -0.009 0.000 0.284 26 L C -0.125 176.871 176.870 0.210 0.000 1.023 26 L CA -0.619 54.354 54.840 0.221 0.000 0.810 26 L CB 1.632 43.832 42.059 0.234 0.000 1.231 26 L HN 0.566 nan 8.230 nan 0.000 0.423 27 R N 3.404 124.016 120.500 0.187 0.000 2.476 27 R HA 0.375 4.710 4.340 -0.009 0.000 0.305 27 R C -2.055 174.353 176.300 0.181 0.000 0.965 27 R CA -0.586 55.621 56.100 0.178 0.000 0.867 27 R CB 1.877 32.298 30.300 0.203 0.000 1.176 27 R HN 0.636 nan 8.270 nan 0.000 0.447 28 Y N 5.092 125.416 120.300 0.040 0.000 2.322 28 Y HA 0.300 4.845 4.550 -0.009 0.000 0.324 28 Y C -0.271 175.640 175.900 0.019 0.000 1.027 28 Y CA -0.630 57.482 58.100 0.020 0.000 1.179 28 Y CB 0.950 39.419 38.460 0.016 0.000 1.136 28 Y HN 0.760 nan 8.280 nan 0.000 0.449 29 R N 4.390 124.543 120.500 -0.577 0.000 3.525 29 R HA -0.214 4.121 4.340 -0.009 0.000 0.276 29 R C 0.942 177.090 176.300 -0.253 0.000 1.116 29 R CA 1.227 57.016 56.100 -0.518 0.000 0.745 29 R CB -1.841 27.949 30.300 -0.849 0.000 1.185 29 R HN 1.622 nan 8.270 nan 0.000 0.454 30 G N -0.826 107.893 108.800 -0.134 0.000 2.284 30 G HA2 -0.370 3.584 3.960 -0.009 0.000 0.230 30 G HA3 -0.370 3.584 3.960 -0.009 0.000 0.230 30 G C 0.184 175.067 174.900 -0.029 0.000 1.021 30 G CA 0.361 45.422 45.100 -0.064 0.000 0.619 30 G HN 0.440 nan 8.290 nan 0.000 0.510 31 R N 1.886 122.369 120.500 -0.028 0.000 2.490 31 R HA 0.480 4.815 4.340 -0.009 0.000 0.280 31 R C -0.557 175.780 176.300 0.062 0.000 1.077 31 R CA 0.054 56.166 56.100 0.021 0.000 1.065 31 R CB 0.330 30.656 30.300 0.044 0.000 1.003 31 R HN 0.507 nan 8.270 nan 0.000 0.470 32 E N 2.941 123.171 120.200 0.050 0.000 2.195 32 E HA 0.312 4.656 4.350 -0.009 0.000 0.271 32 E C -0.903 175.724 176.600 0.046 0.000 0.923 32 E CA -0.754 55.687 56.400 0.069 0.000 0.790 32 E CB 2.251 31.980 29.700 0.048 0.000 1.155 32 E HN 0.358 nan 8.360 nan 0.000 0.402 33 K N 1.455 121.896 120.400 0.069 0.000 2.324 33 K HA 0.441 4.755 4.320 -0.009 0.000 0.253 33 K C -0.929 175.621 176.600 -0.083 0.000 0.932 33 K CA -0.636 55.621 56.287 -0.049 0.000 0.799 33 K CB 2.174 34.648 32.500 -0.045 0.000 1.154 33 K HN 0.350 nan 8.250 nan 0.000 0.425 34 T N 2.467 116.856 114.554 -0.276 0.000 2.855 34 T HA 0.558 4.903 4.350 -0.009 0.000 0.281 34 T C -0.820 173.599 174.700 -0.468 0.000 1.007 34 T CA -0.498 61.506 62.100 -0.159 0.000 1.009 34 T CB 0.365 69.190 68.868 -0.073 0.000 0.983 34 T HN 0.246 nan 8.240 nan 0.000 0.455 35 F N 1.093 121.115 119.950 0.120 0.000 2.551 35 F HA 0.712 5.234 4.527 -0.008 0.000 0.316 35 F C 0.491 176.408 175.800 0.195 0.000 1.089 35 F CA -0.763 57.344 58.000 0.178 0.000 0.915 35 F CB 2.297 41.447 39.000 0.250 0.000 1.186 35 F HN 0.492 nan 8.300 nan 0.000 0.456 36 S N 1.719 117.534 115.700 0.192 0.000 2.548 36 S HA 0.857 5.322 4.470 -0.009 0.000 0.278 36 S C -1.632 172.744 174.600 -0.374 0.000 1.150 36 S CA -0.305 57.796 58.200 -0.165 0.000 0.907 36 S CB 1.156 64.310 63.200 -0.077 0.000 1.108 36 S HN 1.125 nan 8.310 nan 0.000 0.459 37 A N 2.487 124.806 122.820 -0.835 0.000 2.594 37 A HA 0.924 5.239 4.320 -0.009 0.000 0.295 37 A C -0.146 177.178 177.584 -0.433 0.000 1.071 37 A CA -0.290 51.436 52.037 -0.518 0.000 0.685 37 A CB 1.362 20.137 19.000 -0.376 0.000 1.285 37 A HN 1.289 nan 8.150 nan 0.000 0.405 38 G N -0.430 108.184 108.800 -0.309 0.000 2.420 38 G HA2 0.611 4.566 3.960 -0.009 0.000 0.331 38 G HA3 0.611 4.566 3.960 -0.009 0.000 0.331 38 G C -1.531 173.202 174.900 -0.278 0.000 1.168 38 G CA -0.333 44.668 45.100 -0.165 0.000 0.936 38 G HN 0.481 nan 8.290 nan 0.000 0.479 39 Y N 0.073 120.359 120.300 -0.023 0.000 2.429 39 Y HA 0.336 4.881 4.550 -0.008 0.000 0.342 39 Y C 1.826 177.725 175.900 -0.000 0.000 1.004 39 Y CA -0.335 57.767 58.100 0.003 0.000 1.075 39 Y CB 2.501 40.971 38.460 0.018 0.000 1.214 39 Y HN 0.681 nan 8.280 nan 0.000 0.455 40 T N -0.897 113.735 114.554 0.130 0.000 2.821 40 T HA -0.042 4.302 4.350 -0.009 0.000 0.267 40 T C 0.674 175.430 174.700 0.094 0.000 1.046 40 T CA 0.880 63.029 62.100 0.083 0.000 1.139 40 T CB 0.058 68.963 68.868 0.062 0.000 0.871 40 T HN 0.499 nan 8.240 nan 0.000 0.454 41 R N 0.061 120.638 120.500 0.128 0.000 2.512 41 R HA 0.565 4.900 4.340 -0.009 0.000 0.291 41 R C -1.037 175.273 176.300 0.018 0.000 1.097 41 R CA -0.134 56.031 56.100 0.109 0.000 0.940 41 R CB 1.913 32.329 30.300 0.193 0.000 1.198 41 R HN 0.235 nan 8.270 nan 0.000 0.429 42 T N 0.697 115.118 114.554 -0.220 0.000 2.637 42 T HA 0.559 4.904 4.350 -0.009 0.000 0.303 42 T C -1.300 173.039 174.700 -0.602 0.000 1.288 42 T CA 0.035 61.813 62.100 -0.536 0.000 1.040 42 T CB 1.225 69.929 68.868 -0.273 0.000 1.644 42 T HN 0.640 nan 8.240 nan 0.000 0.480 43 T N -1.060 113.187 114.554 -0.511 0.000 2.887 43 T HA 0.482 4.826 4.350 -0.009 0.000 0.292 43 T C 0.829 175.403 174.700 -0.209 0.000 1.087 43 T CA -0.588 61.309 62.100 -0.340 0.000 1.009 43 T CB 1.291 69.952 68.868 -0.344 0.000 1.203 43 T HN 0.603 nan 8.240 nan 0.000 0.518 44 N N 0.629 119.238 118.700 -0.151 0.000 2.043 44 N HA -0.145 4.590 4.740 -0.009 0.000 0.193 44 N C 1.833 177.271 175.510 -0.121 0.000 1.037 44 N CA 1.569 54.560 53.050 -0.099 0.000 0.851 44 N CB -0.288 38.157 38.487 -0.070 0.000 1.027 44 N HN 0.636 nan 8.380 nan 0.000 0.422 45 N N 0.482 119.048 118.700 -0.224 0.000 2.069 45 N HA -0.105 4.630 4.740 -0.009 0.000 0.191 45 N C 1.683 177.080 175.510 -0.188 0.000 1.031 45 N CA 0.747 53.580 53.050 -0.362 0.000 0.852 45 N CB 0.033 37.956 38.487 -0.940 0.000 1.018 45 N HN 0.202 nan 8.380 nan 0.000 0.423 46 R N 0.076 120.454 120.500 -0.204 0.000 2.096 46 R HA -0.000 4.334 4.340 -0.009 0.000 0.235 46 R C 1.962 178.171 176.300 -0.152 0.000 1.127 46 R CA 0.976 56.974 56.100 -0.171 0.000 0.968 46 R CB -0.043 30.125 30.300 -0.220 0.000 0.861 46 R HN 0.273 nan 8.270 nan 0.000 0.440 47 M N 0.233 119.763 119.600 -0.116 0.000 2.236 47 M HA -0.070 4.405 4.480 -0.009 0.000 0.266 47 M C 1.749 178.067 176.300 0.029 0.000 1.070 47 M CA 1.464 56.744 55.300 -0.032 0.000 1.137 47 M CB -0.524 32.087 32.600 0.018 0.000 1.378 47 M HN 0.130 nan 8.290 nan 0.000 0.426 48 E N 0.392 120.613 120.200 0.035 0.000 2.058 48 E HA -0.190 4.155 4.350 -0.009 0.000 0.194 48 E C 2.147 178.784 176.600 0.063 0.000 0.997 48 E CA 1.031 57.484 56.400 0.088 0.000 0.801 48 E CB -0.097 29.682 29.700 0.132 0.000 0.746 48 E HN 0.385 nan 8.360 nan 0.000 0.450 49 L N 0.164 121.392 121.223 0.009 0.000 2.072 49 L HA -0.144 4.191 4.340 -0.009 0.000 0.205 49 L C 2.489 179.275 176.870 -0.140 0.000 1.079 49 L CA 0.723 55.499 54.840 -0.106 0.000 0.752 49 L CB -0.057 41.838 42.059 -0.274 0.000 0.906 49 L HN 0.269 nan 8.230 nan 0.000 0.436 50 M N -0.145 119.361 119.600 -0.157 0.000 2.149 50 M HA -0.171 4.303 4.480 -0.009 0.000 0.261 50 M C 2.193 178.292 176.300 -0.335 0.000 1.064 50 M CA 2.032 57.197 55.300 -0.224 0.000 1.102 50 M CB -0.451 32.019 32.600 -0.217 0.000 1.369 50 M HN 0.232 nan 8.290 nan 0.000 0.408 51 A N -0.835 121.853 122.820 -0.220 0.000 1.892 51 A HA -0.153 4.161 4.320 -0.009 0.000 0.218 51 A C 2.169 179.637 177.584 -0.193 0.000 1.188 51 A CA 2.323 54.221 52.037 -0.232 0.000 0.631 51 A CB -1.360 17.676 19.000 0.061 0.000 0.822 51 A HN 0.393 nan 8.150 nan 0.000 0.447 52 V N 0.121 119.993 119.914 -0.070 0.000 2.358 52 V HA -0.263 3.852 4.120 -0.009 0.000 0.246 52 V C 2.429 178.478 176.094 -0.074 0.000 1.047 52 V CA 1.937 64.231 62.300 -0.009 0.000 1.035 52 V CB -0.745 31.165 31.823 0.146 0.000 0.658 52 V HN 0.567 nan 8.190 nan 0.000 0.452 53 I N -0.231 120.276 120.570 -0.104 0.000 2.118 53 I HA -0.263 3.901 4.170 -0.009 0.000 0.241 53 I C 2.424 178.429 176.117 -0.186 0.000 1.070 53 I CA 1.609 62.841 61.300 -0.114 0.000 1.327 53 I CB -0.507 37.418 38.000 -0.125 0.000 1.034 53 I HN 0.137 nan 8.210 nan 0.000 0.405 54 V N 0.922 120.653 119.914 -0.305 0.000 2.343 54 V HA -0.313 3.801 4.120 -0.009 0.000 0.247 54 V C 2.668 178.500 176.094 -0.436 0.000 1.051 54 V CA 1.996 64.079 62.300 -0.362 0.000 1.036 54 V CB -1.001 30.481 31.823 -0.568 0.000 0.654 54 V HN 0.522 nan 8.190 nan 0.000 0.451 55 A N -0.280 122.292 122.820 -0.413 0.000 1.877 55 A HA -0.169 4.146 4.320 -0.009 0.000 0.216 55 A C 2.210 179.573 177.584 -0.368 0.000 1.186 55 A CA 1.891 53.663 52.037 -0.441 0.000 0.620 55 A CB -0.532 18.317 19.000 -0.253 0.000 0.822 55 A HN 0.497 nan 8.150 nan 0.000 0.443 56 L N -0.804 120.263 121.223 -0.259 0.000 2.056 56 L HA -0.172 4.163 4.340 -0.009 0.000 0.207 56 L C 2.510 179.281 176.870 -0.165 0.000 1.078 56 L CA 1.465 56.171 54.840 -0.223 0.000 0.749 56 L CB -0.634 41.363 42.059 -0.104 0.000 0.901 56 L HN 0.466 nan 8.230 nan 0.000 0.433 57 E N 0.240 120.353 120.200 -0.145 0.000 2.265 57 E HA -0.206 4.139 4.350 -0.009 0.000 0.196 57 E C 2.183 178.706 176.600 -0.128 0.000 0.996 57 E CA 0.922 57.261 56.400 -0.100 0.000 0.832 57 E CB -0.106 29.541 29.700 -0.088 0.000 0.756 57 E HN 0.501 nan 8.360 nan 0.000 0.491 58 A N 1.066 123.740 122.820 -0.244 0.000 2.067 58 A HA -0.050 4.265 4.320 -0.009 0.000 0.219 58 A C 1.175 178.686 177.584 -0.121 0.000 1.158 58 A CA 0.372 52.273 52.037 -0.227 0.000 0.661 58 A CB -0.312 18.345 19.000 -0.573 0.000 0.801 58 A HN 0.093 nan 8.150 nan 0.000 0.452 59 L N 0.359 121.490 121.223 -0.154 0.000 2.410 59 L HA 0.121 4.455 4.340 -0.009 0.000 0.273 59 L C 1.008 177.850 176.870 -0.047 0.000 1.144 59 L CA -0.399 54.365 54.840 -0.126 0.000 0.863 59 L CB 0.545 42.440 42.059 -0.274 0.000 1.140 59 L HN 0.079 nan 8.230 nan 0.000 0.463 60 K N 2.800 123.168 120.400 -0.054 0.000 2.358 60 K HA 0.148 4.462 4.320 -0.009 0.000 0.200 60 K C 0.088 176.638 176.600 -0.084 0.000 1.030 60 K CA 0.232 56.487 56.287 -0.054 0.000 1.097 60 K CB 0.534 33.011 32.500 -0.037 0.000 0.862 60 K HN 0.753 nan 8.250 nan 0.000 0.534 61 E N -0.598 119.550 120.200 -0.085 0.000 2.429 61 E HA 0.271 4.616 4.350 -0.009 0.000 0.276 61 E C -0.884 175.660 176.600 -0.093 0.000 0.953 61 E CA -0.825 55.504 56.400 -0.119 0.000 0.787 61 E CB 0.904 30.572 29.700 -0.055 0.000 1.307 61 E HN -0.006 nan 8.360 nan 0.000 0.458 62 H N 0.106 119.199 119.070 0.037 0.000 2.929 62 H HA 0.191 4.741 4.556 -0.009 0.000 0.317 62 H C -0.341 175.061 175.328 0.124 0.000 1.031 62 H CA -0.026 56.045 56.048 0.039 0.000 1.466 62 H CB 0.515 30.243 29.762 -0.056 0.000 1.482 62 H HN 0.401 nan 8.280 nan 0.000 0.561 63 C N 2.678 122.211 119.300 0.387 0.000 2.771 63 C HA 0.258 4.713 4.460 -0.009 0.000 0.333 63 C C 0.364 175.417 174.990 0.106 0.000 1.267 63 C CA -0.864 58.240 59.018 0.145 0.000 1.721 63 C CB 1.780 29.508 27.740 -0.020 0.000 2.222 63 C HN 0.735 nan 8.230 nan 0.000 0.485 64 E N 0.750 120.966 120.200 0.026 0.000 2.167 64 E HA 0.514 4.859 4.350 -0.009 0.000 0.284 64 E C -1.205 175.348 176.600 -0.079 0.000 1.016 64 E CA -0.140 56.250 56.400 -0.016 0.000 0.817 64 E CB 1.262 30.956 29.700 -0.011 0.000 1.080 64 E HN 0.353 nan 8.360 nan 0.000 0.397 65 V N 5.025 124.852 119.914 -0.146 0.000 2.540 65 V HA 0.370 4.484 4.120 -0.009 0.000 0.302 65 V C -0.232 175.681 176.094 -0.301 0.000 1.035 65 V CA -0.696 61.459 62.300 -0.242 0.000 0.873 65 V CB 1.607 33.230 31.823 -0.333 0.000 0.992 65 V HN 0.607 nan 8.190 nan 0.000 0.428 66 I N 5.676 126.063 120.570 -0.305 0.000 2.328 66 I HA 0.438 4.603 4.170 -0.009 0.000 0.287 66 I C -0.588 175.246 176.117 -0.472 0.000 1.012 66 I CA -0.283 60.805 61.300 -0.353 0.000 1.195 66 I CB 1.418 39.263 38.000 -0.258 0.000 1.350 66 I HN 0.398 nan 8.210 nan 0.000 0.464 67 L N 5.938 126.825 121.223 -0.560 0.000 2.305 67 L HA 0.465 4.800 4.340 -0.009 0.000 0.284 67 L C -0.353 176.267 176.870 -0.416 0.000 1.013 67 L CA -0.008 54.497 54.840 -0.558 0.000 0.819 67 L CB 1.339 42.947 42.059 -0.753 0.000 1.227 67 L HN 0.505 nan 8.230 nan 0.000 0.417 68 S N 2.693 118.175 115.700 -0.364 0.000 2.438 68 S HA 0.573 5.038 4.470 -0.009 0.000 0.316 68 S C -0.401 174.224 174.600 0.041 0.000 1.084 68 S CA -0.424 57.686 58.200 -0.151 0.000 1.107 68 S CB 1.454 64.611 63.200 -0.072 0.000 0.981 68 S HN 0.666 nan 8.310 nan 0.000 0.466 69 T N 0.961 115.605 114.554 0.150 0.000 2.916 69 T HA 0.350 4.694 4.350 -0.009 0.000 0.305 69 T C -0.505 174.371 174.700 0.292 0.000 1.119 69 T CA -0.787 61.463 62.100 0.251 0.000 1.008 69 T CB 1.263 70.331 68.868 0.333 0.000 1.129 69 T HN 0.551 nan 8.240 nan 0.000 0.480 70 D N 2.001 122.543 120.400 0.236 0.000 2.328 70 D HA 0.124 4.758 4.640 -0.009 0.000 0.221 70 D C 0.618 177.031 176.300 0.190 0.000 1.072 70 D CA -0.158 53.963 54.000 0.203 0.000 0.850 70 D CB 0.072 40.975 40.800 0.173 0.000 0.922 70 D HN 0.280 nan 8.370 nan 0.000 0.516 71 S N 0.449 116.283 115.700 0.224 0.000 2.455 71 S HA 0.014 4.478 4.470 -0.009 0.000 0.278 71 S C 1.052 175.725 174.600 0.122 0.000 1.216 71 S CA -0.484 57.828 58.200 0.187 0.000 1.055 71 S CB 1.132 64.465 63.200 0.223 0.000 0.939 71 S HN 0.303 nan 8.310 nan 0.000 0.494 72 Q N 4.499 124.356 119.800 0.096 0.000 2.119 72 Q HA -0.174 4.160 4.340 -0.009 0.000 0.201 72 Q C 1.278 177.329 176.000 0.084 0.000 0.972 72 Q CA 1.542 57.361 55.803 0.027 0.000 0.847 72 Q CB -0.277 28.492 28.738 0.051 0.000 0.903 72 Q HN 0.983 nan 8.270 nan 0.000 0.433 73 Y N 0.584 120.931 120.300 0.079 0.000 2.097 73 Y HA -0.257 4.287 4.550 -0.011 0.000 0.282 73 Y C 2.042 178.105 175.900 0.272 0.000 1.152 73 Y CA 1.795 60.013 58.100 0.197 0.000 1.136 73 Y CB -0.473 38.107 38.460 0.200 0.000 0.975 73 Y HN -0.039 nan 8.280 nan 0.000 0.498 74 V N 0.913 120.934 119.914 0.178 0.000 2.358 74 V HA -0.285 3.830 4.120 -0.009 0.000 0.246 74 V C 2.542 178.557 176.094 -0.131 0.000 1.047 74 V CA 2.205 64.587 62.300 0.137 0.000 1.035 74 V CB -0.777 31.159 31.823 0.188 0.000 0.658 74 V HN 0.359 nan 8.190 nan 0.000 0.452 75 R N -0.190 120.082 120.500 -0.380 0.000 2.083 75 R HA -0.202 4.133 4.340 -0.009 0.000 0.237 75 R C 2.393 178.187 176.300 -0.844 0.000 1.137 75 R CA 1.738 57.165 56.100 -1.122 0.000 0.951 75 R CB -0.178 29.346 30.300 -1.292 0.000 0.851 75 R HN 0.456 nan 8.270 nan 0.000 0.434 76 Q N -0.573 118.892 119.800 -0.559 0.000 2.123 76 Q HA -0.031 4.304 4.340 -0.009 0.000 0.199 76 Q C 2.107 177.582 176.000 -0.875 0.000 0.966 76 Q CA 1.485 56.880 55.803 -0.681 0.000 0.845 76 Q CB -0.398 28.091 28.738 -0.415 0.000 0.907 76 Q HN 0.572 nan 8.270 nan 0.000 0.439 77 G N 1.371 109.871 108.800 -0.500 0.000 2.440 77 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.218 77 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.218 77 G C 1.460 175.978 174.900 -0.638 0.000 1.154 77 G CA 0.508 45.185 45.100 -0.704 0.000 0.767 77 G HN 0.214 nan 8.290 nan 0.000 0.552 78 I N 1.671 121.972 120.570 -0.448 0.000 2.277 78 I HA -0.073 4.092 4.170 -0.009 0.000 0.243 78 I C 3.066 178.931 176.117 -0.420 0.000 1.094 78 I CA 2.008 63.079 61.300 -0.381 0.000 1.393 78 I CB -1.286 36.400 38.000 -0.522 0.000 1.078 78 I HN 0.372 nan 8.210 nan 0.000 0.417 79 T N -2.200 112.030 114.554 -0.540 0.000 3.035 79 T HA 0.018 4.363 4.350 -0.009 0.000 0.259 79 T C 1.567 175.938 174.700 -0.548 0.000 1.078 79 T CA 0.460 62.276 62.100 -0.473 0.000 1.132 79 T CB 0.268 68.854 68.868 -0.470 0.000 0.900 79 T HN 0.199 nan 8.240 nan 0.000 0.480 80 Q N -0.649 118.678 119.800 -0.787 0.000 2.548 80 Q HA 0.245 4.579 4.340 -0.009 0.000 0.230 80 Q C 1.823 177.455 176.000 -0.614 0.000 0.899 80 Q CA 0.493 55.737 55.803 -0.932 0.000 0.936 80 Q CB -0.131 27.538 28.738 -1.782 0.000 1.114 80 Q HN 0.701 nan 8.270 nan 0.000 0.606 81 W N 0.642 121.543 121.300 -0.665 0.000 2.644 81 W HA 0.206 4.864 4.660 -0.004 0.000 0.279 81 W C 2.038 177.767 176.519 -1.317 0.000 1.164 81 W CA -0.498 56.110 57.345 -1.228 0.000 1.457 81 W CB 0.040 28.306 29.460 -1.991 0.000 1.087 81 W HN 0.031 nan 8.180 nan 0.000 0.573 82 I N 1.490 121.611 120.570 -0.750 0.000 2.208 82 I HA -0.374 3.791 4.170 -0.009 0.000 0.245 82 I C 2.655 178.586 176.117 -0.309 0.000 1.097 82 I CA 2.501 63.532 61.300 -0.449 0.000 1.363 82 I CB -0.395 37.499 38.000 -0.175 0.000 1.051 82 I HN 0.152 nan 8.210 nan 0.000 0.413 83 H N -0.834 118.050 119.070 -0.311 0.000 2.387 83 H HA -0.102 4.450 4.556 -0.007 0.000 0.299 83 H C 1.828 177.024 175.328 -0.221 0.000 1.099 83 H CA 1.669 57.586 56.048 -0.219 0.000 1.315 83 H CB -0.571 29.088 29.762 -0.170 0.000 1.380 83 H HN 0.312 nan 8.280 nan 0.000 0.513 84 N N -0.255 117.901 118.700 -0.905 0.000 2.333 84 N HA -0.102 4.633 4.740 -0.009 0.000 0.178 84 N C 1.337 176.658 175.510 -0.316 0.000 1.018 84 N CA 0.766 53.440 53.050 -0.627 0.000 0.882 84 N CB -0.244 37.862 38.487 -0.634 0.000 0.984 84 N HN 0.449 nan 8.380 nan 0.000 0.434 85 W N 2.188 123.197 121.300 -0.487 0.000 2.335 85 W HA -0.082 4.578 4.660 -0.000 0.000 0.311 85 W C 2.075 178.118 176.519 -0.795 0.000 1.213 85 W CA 0.818 57.815 57.345 -0.581 0.000 1.274 85 W CB -0.825 28.211 29.460 -0.706 0.000 1.148 85 W HN 0.157 nan 8.180 nan 0.000 0.498 86 K N 0.284 120.271 120.400 -0.689 0.000 2.026 86 K HA -0.173 4.142 4.320 -0.009 0.000 0.208 86 K C 1.971 178.385 176.600 -0.311 0.000 1.048 86 K CA 1.690 57.568 56.287 -0.683 0.000 0.929 86 K CB -0.424 31.832 32.500 -0.407 0.000 0.713 86 K HN 0.041 nan 8.250 nan 0.000 0.439 87 K N 0.369 120.634 120.400 -0.225 0.000 2.113 87 K HA -0.119 4.196 4.320 -0.009 0.000 0.208 87 K C 1.548 178.085 176.600 -0.105 0.000 1.047 87 K CA 1.083 57.290 56.287 -0.134 0.000 0.928 87 K CB -0.002 32.419 32.500 -0.131 0.000 0.716 87 K HN 0.007 nan 8.250 nan 0.000 0.446 88 R N -0.067 120.360 120.500 -0.121 0.000 2.391 88 R HA 0.081 4.416 4.340 -0.009 0.000 0.249 88 R C 0.621 176.900 176.300 -0.035 0.000 0.957 88 R CA 0.422 56.484 56.100 -0.064 0.000 1.093 88 R CB -0.153 30.123 30.300 -0.041 0.000 1.156 88 R HN 0.440 nan 8.270 nan 0.000 0.526 89 G N 0.905 109.678 108.800 -0.044 0.000 2.249 89 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.273 89 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.273 89 G C -0.199 174.820 174.900 0.197 0.000 1.036 89 G CA 0.309 45.453 45.100 0.073 0.000 0.824 89 G HN 0.564 nan 8.290 nan 0.000 0.504 90 W N -2.059 119.235 121.300 -0.010 0.000 5.361 90 W HA -0.187 4.464 4.660 -0.015 0.000 0.385 90 W C 0.775 177.200 176.519 -0.157 0.000 1.458 90 W CA 1.174 58.465 57.345 -0.090 0.000 0.922 90 W CB -1.508 27.911 29.460 -0.069 0.000 2.606 90 W HN 0.571 nan 8.180 nan 0.000 1.450 91 K N -0.741 119.676 120.400 0.029 0.000 2.435 91 K HA 0.619 4.933 4.320 -0.009 0.000 0.251 91 K C 0.655 177.232 176.600 -0.037 0.000 0.954 91 K CA -0.535 55.741 56.287 -0.019 0.000 0.820 91 K CB 1.888 34.392 32.500 0.006 0.000 1.292 91 K HN -0.106 nan 8.250 nan 0.000 0.436 92 T N -1.681 112.843 114.554 -0.049 0.000 2.771 92 T HA 0.273 4.618 4.350 -0.009 0.000 0.290 92 T C 1.388 176.076 174.700 -0.020 0.000 1.005 92 T CA -0.295 61.790 62.100 -0.025 0.000 0.944 92 T CB 0.872 69.717 68.868 -0.038 0.000 1.147 92 T HN 0.577 nan 8.240 nan 0.000 0.534 93 A N 0.865 123.671 122.820 -0.023 0.000 2.019 93 A HA -0.076 4.239 4.320 -0.009 0.000 0.219 93 A C 1.760 179.332 177.584 -0.020 0.000 1.164 93 A CA 1.636 53.660 52.037 -0.023 0.000 0.644 93 A CB -1.100 17.883 19.000 -0.028 0.000 0.805 93 A HN 0.933 nan 8.150 nan 0.000 0.449 94 D N -1.901 118.486 120.400 -0.021 0.000 2.336 94 D HA 0.004 4.639 4.640 -0.009 0.000 0.229 94 D C 0.430 176.720 176.300 -0.016 0.000 1.061 94 D CA 0.311 54.300 54.000 -0.018 0.000 0.875 94 D CB -0.070 40.718 40.800 -0.019 0.000 0.904 94 D HN 0.186 nan 8.370 nan 0.000 0.525 95 K N -0.724 119.666 120.400 -0.016 0.000 3.407 95 K HA -0.181 4.134 4.320 -0.009 0.000 0.312 95 K C -0.291 176.301 176.600 -0.013 0.000 1.302 95 K CA 0.577 56.858 56.287 -0.011 0.000 0.931 95 K CB -1.862 30.634 32.500 -0.008 0.000 1.257 95 K HN 0.443 nan 8.250 nan 0.000 0.454 96 K N 1.058 121.445 120.400 -0.021 0.000 2.185 96 K HA 0.236 4.551 4.320 -0.009 0.000 0.271 96 K C -2.398 174.183 176.600 -0.033 0.000 1.013 96 K CA -1.813 54.459 56.287 -0.025 0.000 0.943 96 K CB 0.554 33.038 32.500 -0.027 0.000 0.998 96 K HN -0.191 nan 8.250 nan 0.000 0.468 97 P HA -0.072 nan 4.420 nan 0.000 0.266 97 P C -0.547 176.703 177.300 -0.083 0.000 1.195 97 P CA -0.186 62.891 63.100 -0.038 0.000 0.768 97 P CB 0.421 32.101 31.700 -0.034 0.000 0.838 98 V N 4.002 123.826 119.914 -0.150 0.000 2.617 98 V HA -0.089 4.026 4.120 -0.009 0.000 0.304 98 V C 1.188 177.193 176.094 -0.150 0.000 1.040 98 V CA 0.269 62.380 62.300 -0.315 0.000 1.149 98 V CB -0.264 31.099 31.823 -0.767 0.000 0.914 98 V HN 0.515 nan 8.190 nan 0.000 0.487 99 K N 5.377 125.734 120.400 -0.072 0.000 2.484 99 K HA -0.047 4.268 4.320 -0.009 0.000 0.280 99 K C 0.713 177.417 176.600 0.175 0.000 1.013 99 K CA 0.225 56.549 56.287 0.062 0.000 1.029 99 K CB -0.045 32.528 32.500 0.121 0.000 0.902 99 K HN 0.856 nan 8.250 nan 0.000 0.481 100 N N 1.598 120.378 118.700 0.133 0.000 2.776 100 N HA -0.206 4.528 4.740 -0.009 0.000 0.250 100 N C 0.713 176.295 175.510 0.120 0.000 1.112 100 N CA 0.895 54.015 53.050 0.117 0.000 0.733 100 N CB -1.743 36.830 38.487 0.143 0.000 1.097 100 N HN 0.460 nan 8.380 nan 0.000 0.558 101 V N 1.274 121.226 119.914 0.062 0.000 2.380 101 V HA -0.299 3.815 4.120 -0.009 0.000 0.251 101 V C 2.264 178.256 176.094 -0.170 0.000 1.063 101 V CA 2.856 65.126 62.300 -0.051 0.000 1.055 101 V CB -0.161 31.576 31.823 -0.143 0.000 0.657 101 V HN 0.528 nan 8.190 nan 0.000 0.455 102 D N -0.260 120.066 120.400 -0.124 0.000 2.123 102 D HA -0.257 4.378 4.640 -0.009 0.000 0.196 102 D C 2.032 178.254 176.300 -0.130 0.000 0.992 102 D CA 2.215 56.135 54.000 -0.134 0.000 0.833 102 D CB -0.610 40.139 40.800 -0.085 0.000 0.954 102 D HN 0.529 nan 8.370 nan 0.000 0.455 103 L N -1.439 119.703 121.223 -0.135 0.000 2.131 103 L HA 0.009 4.343 4.340 -0.009 0.000 0.206 103 L C 2.749 179.519 176.870 -0.166 0.000 1.087 103 L CA 0.710 55.436 54.840 -0.190 0.000 0.767 103 L CB -0.547 41.340 42.059 -0.287 0.000 0.917 103 L HN 0.061 nan 8.230 nan 0.000 0.441 104 W N 0.669 121.955 121.300 -0.023 0.000 2.358 104 W HA -0.184 4.469 4.660 -0.013 0.000 0.303 104 W C 2.775 179.270 176.519 -0.040 0.000 1.208 104 W CA 0.710 58.101 57.345 0.077 0.000 1.274 104 W CB -0.179 29.431 29.460 0.250 0.000 1.138 104 W HN 0.151 nan 8.180 nan 0.000 0.515 105 Q N -0.109 119.586 119.800 -0.175 0.000 2.119 105 Q HA -0.179 4.155 4.340 -0.009 0.000 0.201 105 Q C 2.234 178.213 176.000 -0.036 0.000 0.972 105 Q CA 1.169 56.797 55.803 -0.291 0.000 0.847 105 Q CB -0.377 28.027 28.738 -0.557 0.000 0.903 105 Q HN 0.310 nan 8.270 nan 0.000 0.433 106 R N 0.376 120.851 120.500 -0.042 0.000 2.096 106 R HA -0.161 4.174 4.340 -0.009 0.000 0.235 106 R C 2.239 178.571 176.300 0.053 0.000 1.127 106 R CA 0.947 57.041 56.100 -0.010 0.000 0.968 106 R CB -0.165 30.107 30.300 -0.046 0.000 0.861 106 R HN 0.187 nan 8.270 nan 0.000 0.440 107 L N 1.025 122.309 121.223 0.101 0.000 2.005 107 L HA -0.158 4.177 4.340 -0.009 0.000 0.207 107 L C 1.698 178.723 176.870 0.257 0.000 1.072 107 L CA 2.178 57.128 54.840 0.183 0.000 0.744 107 L CB -0.732 41.474 42.059 0.244 0.000 0.895 107 L HN 0.095 nan 8.230 nan 0.000 0.433 108 D N -0.459 120.137 120.400 0.326 0.000 2.133 108 D HA -0.235 4.400 4.640 -0.009 0.000 0.195 108 D C 2.032 178.476 176.300 0.240 0.000 0.997 108 D CA 1.553 55.759 54.000 0.344 0.000 0.840 108 D CB -0.055 41.029 40.800 0.473 0.000 0.947 108 D HN 0.486 nan 8.370 nan 0.000 0.452 109 A N -0.287 122.639 122.820 0.177 0.000 2.066 109 A HA 0.219 4.534 4.320 -0.009 0.000 0.218 109 A C 2.207 179.856 177.584 0.109 0.000 1.157 109 A CA 1.646 53.757 52.037 0.123 0.000 0.670 109 A CB -0.487 18.560 19.000 0.080 0.000 0.804 109 A HN 0.309 nan 8.150 nan 0.000 0.453 110 A N -0.408 122.490 122.820 0.130 0.000 1.984 110 A HA 0.221 4.536 4.320 -0.009 0.000 0.214 110 A C 2.019 179.724 177.584 0.201 0.000 1.173 110 A CA 0.762 52.884 52.037 0.141 0.000 0.673 110 A CB -0.393 18.677 19.000 0.116 0.000 0.830 110 A HN 0.413 nan 8.150 nan 0.000 0.453 111 L N -0.457 120.901 121.223 0.224 0.000 2.046 111 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 111 L C 2.696 179.676 176.870 0.184 0.000 1.077 111 L CA 1.265 56.260 54.840 0.257 0.000 0.747 111 L CB -0.759 41.496 42.059 0.326 0.000 0.896 111 L HN 0.488 nan 8.230 nan 0.000 0.432 112 G N -1.157 107.727 108.800 0.141 0.000 2.509 112 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.218 112 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.218 112 G C 1.403 176.319 174.900 0.026 0.000 1.124 112 G CA 0.070 45.224 45.100 0.091 0.000 0.776 112 G HN 0.306 nan 8.290 nan 0.000 0.547 113 Q N 0.304 120.074 119.800 -0.049 0.000 2.403 113 Q HA 0.113 4.448 4.340 -0.009 0.000 0.203 113 Q C -0.069 175.621 176.000 -0.517 0.000 0.932 113 Q CA 0.493 56.156 55.803 -0.233 0.000 0.945 113 Q CB 0.304 28.802 28.738 -0.400 0.000 1.045 113 Q HN 0.565 nan 8.270 nan 0.000 0.511 114 H N -0.563 118.560 119.070 0.088 0.000 2.980 114 H HA 0.334 4.884 4.556 -0.009 0.000 0.367 114 H C -0.626 174.703 175.328 0.003 0.000 1.206 114 H CA -0.614 55.453 56.048 0.033 0.000 1.126 114 H CB 1.034 30.771 29.762 -0.042 0.000 1.838 114 H HN -0.051 nan 8.280 nan 0.000 0.552 115 Q N 1.707 121.567 119.800 0.099 0.000 2.421 115 Q HA 0.412 4.747 4.340 -0.009 0.000 0.242 115 Q C -0.262 175.711 176.000 -0.046 0.000 1.024 115 Q CA -0.176 55.641 55.803 0.024 0.000 0.891 115 Q CB 0.845 29.589 28.738 0.010 0.000 1.222 115 Q HN 0.301 nan 8.270 nan 0.000 0.483 116 I N 2.480 122.998 120.570 -0.086 0.000 2.354 116 I HA 0.282 4.447 4.170 -0.009 0.000 0.292 116 I C -0.089 175.836 176.117 -0.319 0.000 0.989 116 I CA -0.613 60.509 61.300 -0.297 0.000 1.188 116 I CB 1.369 39.085 38.000 -0.473 0.000 1.342 116 I HN 0.309 nan 8.210 nan 0.000 0.457 117 K N 6.752 126.926 120.400 -0.377 0.000 2.316 117 K HA 0.310 4.625 4.320 -0.009 0.000 0.267 117 K C -1.581 174.742 176.600 -0.462 0.000 1.025 117 K CA -0.530 55.581 56.287 -0.293 0.000 0.896 117 K CB 0.742 33.127 32.500 -0.191 0.000 1.124 117 K HN 0.404 nan 8.250 nan 0.000 0.451 118 W N 3.510 124.583 121.300 -0.380 0.000 2.322 118 W HA 0.197 4.852 4.660 -0.008 0.000 0.307 118 W C 0.052 176.048 176.519 -0.872 0.000 1.220 118 W CA -0.552 56.334 57.345 -0.766 0.000 1.210 118 W CB 0.918 29.681 29.460 -1.163 0.000 1.223 118 W HN 0.306 nan 8.180 nan 0.000 0.511 119 E N 3.542 123.408 120.200 -0.557 0.000 2.121 119 E HA 0.089 4.434 4.350 -0.009 0.000 0.255 119 E C -1.189 175.228 176.600 -0.306 0.000 0.906 119 E CA -0.705 55.472 56.400 -0.373 0.000 0.745 119 E CB 0.245 29.833 29.700 -0.186 0.000 1.155 119 E HN 0.423 nan 8.360 nan 0.000 0.424 120 W N 2.581 123.941 121.300 0.100 0.000 2.368 120 W HA 0.176 4.831 4.660 -0.009 0.000 0.316 120 W C 0.726 177.256 176.519 0.018 0.000 1.375 120 W CA -0.723 56.661 57.345 0.065 0.000 1.261 120 W CB 0.535 30.017 29.460 0.038 0.000 1.298 120 W HN 0.157 nan 8.180 nan 0.000 0.539 121 V N 5.206 125.225 119.914 0.175 0.000 2.532 121 V HA 0.531 4.646 4.120 -0.009 0.000 0.295 121 V C -0.489 175.626 176.094 0.036 0.000 1.041 121 V CA -1.052 61.216 62.300 -0.052 0.000 0.926 121 V CB 1.379 32.974 31.823 -0.380 0.000 0.992 121 V HN 0.418 nan 8.190 nan 0.000 0.457 122 K N 4.999 125.425 120.400 0.044 0.000 2.559 122 K HA 0.662 4.977 4.320 -0.009 0.000 0.249 122 K C -0.096 176.588 176.600 0.140 0.000 0.958 122 K CA 0.241 56.586 56.287 0.097 0.000 0.901 122 K CB 1.073 33.637 32.500 0.107 0.000 1.124 122 K HN 1.575 nan 8.250 nan 0.000 0.437 123 G N 2.105 110.983 108.800 0.129 0.000 2.788 123 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.686 123 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.686 123 G C 0.041 175.155 174.900 0.356 0.000 1.147 123 G CA -0.757 44.443 45.100 0.166 0.000 0.755 123 G HN 0.629 nan 8.290 nan 0.000 0.634 124 H N 0.688 119.849 119.070 0.151 0.000 2.502 124 H HA 0.341 4.891 4.556 -0.009 0.000 0.283 124 H C 2.371 177.802 175.328 0.171 0.000 1.015 124 H CA 1.420 57.568 56.048 0.166 0.000 1.298 124 H CB -0.301 29.522 29.762 0.101 0.000 1.411 124 H HN 1.112 nan 8.280 nan 0.000 0.556 125 A N 0.474 123.448 122.820 0.256 0.000 2.561 125 A HA 0.357 4.672 4.320 -0.009 0.000 0.251 125 A C 1.632 179.242 177.584 0.043 0.000 1.062 125 A CA 0.935 53.048 52.037 0.127 0.000 0.761 125 A CB -0.705 18.350 19.000 0.093 0.000 0.986 125 A HN 0.653 nan 8.150 nan 0.000 0.510 126 G N 2.118 110.885 108.800 -0.056 0.000 2.176 126 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.253 126 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.253 126 G C 0.060 174.719 174.900 -0.401 0.000 0.979 126 G CA 0.788 45.746 45.100 -0.237 0.000 0.641 126 G HN 1.237 nan 8.290 nan 0.000 0.530 127 H N 0.301 119.389 119.070 0.030 0.000 2.348 127 H HA 0.373 4.924 4.556 -0.008 0.000 0.232 127 H C -1.508 173.762 175.328 -0.097 0.000 1.419 127 H CA -1.277 54.772 56.048 0.002 0.000 1.416 127 H CB 1.392 31.197 29.762 0.072 0.000 1.510 127 H HN 0.185 nan 8.280 nan 0.000 0.507 128 P HA -0.139 nan 4.420 nan 0.000 0.218 128 P C 0.887 178.074 177.300 -0.188 0.000 1.149 128 P CA 1.017 64.050 63.100 -0.111 0.000 0.817 128 P CB 0.657 32.292 31.700 -0.107 0.000 0.785 129 E N 0.121 120.135 120.200 -0.310 0.000 2.106 129 E HA -0.149 4.195 4.350 -0.009 0.000 0.192 129 E C 1.828 178.286 176.600 -0.236 0.000 0.984 129 E CA 1.243 57.375 56.400 -0.447 0.000 0.806 129 E CB -0.879 28.075 29.700 -1.243 0.000 0.750 129 E HN 0.346 nan 8.360 nan 0.000 0.458 130 N N 0.456 119.067 118.700 -0.148 0.000 2.188 130 N HA -0.153 4.582 4.740 -0.009 0.000 0.184 130 N C 1.628 176.910 175.510 -0.379 0.000 1.018 130 N CA 1.121 54.108 53.050 -0.104 0.000 0.858 130 N CB -0.016 38.469 38.487 -0.004 0.000 0.989 130 N HN 0.197 nan 8.380 nan 0.000 0.426 131 E N 1.035 120.909 120.200 -0.543 0.000 2.077 131 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 131 E C 2.062 178.549 176.600 -0.189 0.000 0.989 131 E CA 0.891 56.960 56.400 -0.551 0.000 0.800 131 E CB 0.072 29.611 29.700 -0.268 0.000 0.746 131 E HN 0.234 nan 8.360 nan 0.000 0.452 132 R N -0.249 120.170 120.500 -0.135 0.000 2.096 132 R HA -0.119 4.215 4.340 -0.009 0.000 0.235 132 R C 2.293 178.583 176.300 -0.017 0.000 1.127 132 R CA 1.636 57.697 56.100 -0.064 0.000 0.968 132 R CB -0.479 29.777 30.300 -0.073 0.000 0.861 132 R HN 0.289 nan 8.270 nan 0.000 0.440 133 C N 0.621 119.918 119.300 -0.005 0.000 2.429 133 C HA -0.100 4.355 4.460 -0.009 0.000 0.277 133 C C 2.259 177.300 174.990 0.086 0.000 1.262 133 C CA 1.185 60.246 59.018 0.073 0.000 1.733 133 C CB -0.883 26.930 27.740 0.121 0.000 2.010 133 C HN 0.652 nan 8.230 nan 0.000 0.483 134 D N 0.502 120.946 120.400 0.074 0.000 2.117 134 D HA -0.141 4.494 4.640 -0.009 0.000 0.197 134 D C 2.064 178.419 176.300 0.091 0.000 0.987 134 D CA 1.392 55.473 54.000 0.135 0.000 0.829 134 D CB -0.205 40.762 40.800 0.278 0.000 0.961 134 D HN 0.557 nan 8.370 nan 0.000 0.460 135 E N -0.463 119.771 120.200 0.057 0.000 2.110 135 E HA -0.125 4.220 4.350 -0.009 0.000 0.193 135 E C 2.322 178.940 176.600 0.030 0.000 0.988 135 E CA 0.544 56.968 56.400 0.039 0.000 0.804 135 E CB -0.036 29.677 29.700 0.021 0.000 0.745 135 E HN 0.373 nan 8.360 nan 0.000 0.458 136 L N 0.579 121.822 121.223 0.032 0.000 2.056 136 L HA -0.170 4.165 4.340 -0.009 0.000 0.207 136 L C 2.583 179.461 176.870 0.013 0.000 1.078 136 L CA 1.042 55.894 54.840 0.019 0.000 0.749 136 L CB -0.439 41.642 42.059 0.038 0.000 0.901 136 L HN 0.132 nan 8.230 nan 0.000 0.433 137 A N 0.190 123.038 122.820 0.046 0.000 1.865 137 A HA -0.235 4.080 4.320 -0.009 0.000 0.217 137 A C 2.388 179.988 177.584 0.028 0.000 1.191 137 A CA 1.775 53.841 52.037 0.048 0.000 0.623 137 A CB -0.536 18.526 19.000 0.103 0.000 0.826 137 A HN 0.327 nan 8.150 nan 0.000 0.444 138 R N -0.729 119.793 120.500 0.037 0.000 2.115 138 R HA -0.015 4.320 4.340 -0.009 0.000 0.230 138 R C 2.435 178.741 176.300 0.010 0.000 1.111 138 R CA 1.028 57.145 56.100 0.027 0.000 0.976 138 R CB -0.398 29.924 30.300 0.036 0.000 0.870 138 R HN 0.531 nan 8.270 nan 0.000 0.445 139 A N 1.212 124.034 122.820 0.002 0.000 1.898 139 A HA -0.064 4.251 4.320 -0.009 0.000 0.216 139 A C 2.349 179.917 177.584 -0.027 0.000 1.181 139 A CA 1.534 53.564 52.037 -0.011 0.000 0.620 139 A CB -0.540 18.453 19.000 -0.013 0.000 0.819 139 A HN 0.369 nan 8.150 nan 0.000 0.442 140 A N -0.099 122.696 122.820 -0.042 0.000 1.933 140 A HA 0.190 4.504 4.320 -0.009 0.000 0.218 140 A C 2.432 179.985 177.584 -0.050 0.000 1.175 140 A CA 1.867 53.860 52.037 -0.073 0.000 0.628 140 A CB -0.920 17.999 19.000 -0.135 0.000 0.814 140 A HN 1.073 nan 8.150 nan 0.000 0.444 141 A N -0.726 122.082 122.820 -0.020 0.000 2.070 141 A HA -0.076 4.239 4.320 -0.009 0.000 0.220 141 A C 2.142 179.723 177.584 -0.005 0.000 1.159 141 A CA 1.617 53.654 52.037 0.000 0.000 0.656 141 A CB -0.535 18.474 19.000 0.016 0.000 0.800 141 A HN 0.551 nan 8.150 nan 0.000 0.453 142 M N -1.201 118.393 119.600 -0.011 0.000 2.349 142 M HA -0.039 4.436 4.480 -0.009 0.000 0.266 142 M C -0.161 176.130 176.300 -0.015 0.000 1.076 142 M CA 0.966 56.260 55.300 -0.009 0.000 1.126 142 M CB -0.084 32.511 32.600 -0.009 0.000 1.392 142 M HN 0.398 nan 8.290 nan 0.000 0.440 143 N N 0.447 119.131 118.700 -0.027 0.000 2.765 143 N HA 0.209 4.944 4.740 -0.009 0.000 0.277 143 N C -2.608 172.872 175.510 -0.050 0.000 1.750 143 N CA -0.969 52.062 53.050 -0.033 0.000 0.827 143 N CB 0.866 39.332 38.487 -0.035 0.000 1.200 143 N HN 0.041 nan 8.380 nan 0.000 0.494 144 P HA 0.109 nan 4.420 nan 0.000 0.275 144 P C 0.357 177.607 177.300 -0.084 0.000 1.227 144 P CA -0.065 62.993 63.100 -0.070 0.000 0.781 144 P CB 1.525 33.209 31.700 -0.026 0.000 0.906 145 T N -0.589 113.883 114.554 -0.137 0.000 2.975 145 T HA 0.268 4.612 4.350 -0.009 0.000 0.257 145 T C 0.726 175.345 174.700 -0.135 0.000 1.003 145 T CA -0.054 61.978 62.100 -0.114 0.000 0.932 145 T CB -0.002 68.805 68.868 -0.103 0.000 1.087 145 T HN 0.174 nan 8.240 nan 0.000 0.512 146 L N 1.104 122.182 121.223 -0.241 0.000 2.332 146 L HA 0.632 4.967 4.340 -0.009 0.000 0.269 146 L C -0.111 176.712 176.870 -0.078 0.000 1.016 146 L CA -1.096 53.588 54.840 -0.260 0.000 0.809 146 L CB 1.965 43.629 42.059 -0.658 0.000 1.280 146 L HN 0.172 nan 8.230 nan 0.000 0.447 147 E N 0.758 120.998 120.200 0.067 0.000 2.166 147 E HA 0.075 4.420 4.350 -0.009 0.000 0.275 147 E C -1.223 175.588 176.600 0.352 0.000 0.941 147 E CA -0.672 55.837 56.400 0.181 0.000 0.784 147 E CB 1.412 31.179 29.700 0.111 0.000 1.115 147 E HN 0.416 nan 8.360 nan 0.000 0.399 148 D N 3.585 124.211 120.400 0.377 0.000 2.517 148 D HA 0.072 4.707 4.640 -0.009 0.000 0.220 148 D C 0.414 176.810 176.300 0.161 0.000 1.158 148 D CA 0.041 54.177 54.000 0.226 0.000 0.992 148 D CB 0.448 41.265 40.800 0.029 0.000 1.058 148 D HN 0.389 nan 8.370 nan 0.000 0.516 149 T N 0.997 115.629 114.554 0.131 0.000 2.803 149 T HA -0.087 4.257 4.350 -0.009 0.000 0.269 149 T C 1.800 176.534 174.700 0.057 0.000 1.052 149 T CA 1.287 63.438 62.100 0.085 0.000 1.136 149 T CB -0.001 68.906 68.868 0.065 0.000 0.864 149 T HN 0.499 nan 8.240 nan 0.000 0.467 150 G N -0.309 108.521 108.800 0.049 0.000 2.650 150 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.214 150 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.214 150 G C 0.330 175.272 174.900 0.070 0.000 1.136 150 G CA -0.444 44.673 45.100 0.028 0.000 0.789 150 G HN 0.644 nan 8.290 nan 0.000 0.536 151 Y N 1.515 121.792 120.300 -0.039 0.000 2.650 151 Y HA 0.287 4.834 4.550 -0.005 0.000 0.331 151 Y C -0.011 175.875 175.900 -0.023 0.000 1.165 151 Y CA -0.381 57.697 58.100 -0.037 0.000 1.473 151 Y CB 0.345 38.783 38.460 -0.036 0.000 1.224 151 Y HN 0.083 nan 8.280 nan 0.000 0.533 152 Q N 6.138 125.770 119.800 -0.281 0.000 2.339 152 Q HA 0.324 4.659 4.340 -0.009 0.000 0.268 152 Q C -0.445 175.279 176.000 -0.459 0.000 1.027 152 Q CA -0.868 54.696 55.803 -0.398 0.000 0.759 152 Q CB 2.215 30.861 28.738 -0.155 0.000 1.244 152 Q HN 0.628 nan 8.270 nan 0.000 0.464 153 V N 0.000 119.533 119.914 -0.635 0.000 2.409 153 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 153 V CA 0.000 62.117 62.300 -0.306 0.000 1.235 153 V CB 0.000 31.689 31.823 -0.224 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556