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 3als_1_D DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 0.000 176.824 176.870 -0.077 0.000 1.165 2 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 2 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 3 T N 1.356 115.860 114.554 -0.084 0.000 2.902 3 T HA 0.628 4.979 4.350 0.001 0.000 0.283 3 T C -0.164 174.503 174.700 -0.055 0.000 1.009 3 T CA -0.560 61.491 62.100 -0.082 0.000 1.051 3 T CB 1.435 70.242 68.868 -0.102 0.000 0.999 3 T HN 0.481 nan 8.240 nan 0.000 0.474 4 S N 1.557 117.221 115.700 -0.061 0.000 2.422 4 S HA 0.514 4.985 4.470 0.001 0.000 0.308 4 S C -0.423 174.137 174.600 -0.066 0.000 1.097 4 S CA -0.681 57.489 58.200 -0.050 0.000 1.099 4 S CB -0.016 63.156 63.200 -0.047 0.000 0.976 4 S HN 0.761 nan 8.310 nan 0.000 0.471 5 c N 4.183 122.759 118.600 -0.040 0.000 2.712 5 c HA 0.617 5.187 4.570 0.001 0.000 0.308 5 c C -2.176 171.890 174.090 -0.039 0.000 1.201 5 c CA -1.592 54.703 56.329 -0.057 0.000 1.554 5 c CB 1.072 43.596 42.510 0.023 0.000 2.117 5 c HN 0.617 nan 8.230 nan 0.000 0.480 6 P HA 0.129 nan 4.420 nan 0.000 0.269 6 P C -2.485 174.874 177.300 0.099 0.000 1.205 6 P CA -0.481 62.579 63.100 -0.065 0.000 0.780 6 P CB -0.349 31.207 31.700 -0.240 0.000 0.858 7 P HA -0.016 nan 4.420 nan 0.000 0.269 7 P C 0.373 177.813 177.300 0.234 0.000 1.209 7 P CA 0.042 63.224 63.100 0.137 0.000 0.776 7 P CB 0.389 32.142 31.700 0.087 0.000 0.876 8 L N -1.580 119.724 121.223 0.135 0.000 4.342 8 L HA -0.188 4.153 4.340 0.001 0.000 0.395 8 L C 0.146 176.967 176.870 -0.082 0.000 0.764 8 L CA 1.198 56.045 54.840 0.012 0.000 2.417 8 L CB -2.240 39.797 42.059 -0.036 0.000 1.210 8 L HN 0.486 nan 8.230 nan 0.000 0.626 9 W N -0.392 120.869 121.300 -0.066 0.000 2.367 9 W HA 0.671 5.332 4.660 0.001 0.000 0.369 9 W C 0.952 177.475 176.519 0.006 0.000 1.276 9 W CA 0.247 57.561 57.345 -0.053 0.000 1.415 9 W CB 0.778 30.189 29.460 -0.083 0.000 1.306 9 W HN -0.105 nan 8.180 nan 0.000 0.669 10 T N -0.347 114.404 114.554 0.328 0.000 2.923 10 T HA 0.658 5.008 4.350 0.001 0.000 0.311 10 T C -0.885 174.009 174.700 0.324 0.000 1.183 10 T CA -0.542 61.722 62.100 0.274 0.000 1.020 10 T CB 0.840 69.873 68.868 0.275 0.000 1.165 10 T HN 0.680 nan 8.240 nan 0.000 0.482 11 G N 2.214 111.135 108.800 0.202 0.000 2.495 11 G HA2 0.715 4.676 3.960 0.001 0.000 0.318 11 G HA3 0.715 4.676 3.960 0.001 0.000 0.318 11 G C -1.913 172.994 174.900 0.012 0.000 1.257 11 G CA -0.591 44.570 45.100 0.101 0.000 0.962 11 G HN 0.644 nan 8.290 nan 0.000 0.483 12 F N 1.506 121.330 119.950 -0.211 0.000 2.557 12 F HA 0.406 4.933 4.527 0.001 0.000 0.316 12 F C 0.725 176.433 175.800 -0.154 0.000 1.141 12 F CA -0.673 57.090 58.000 -0.395 0.000 0.922 12 F CB 1.586 39.977 39.000 -1.015 0.000 1.194 12 F HN 0.688 nan 8.300 nan 0.000 0.443 13 N N 4.358 122.686 118.700 -0.621 0.000 2.708 13 N HA -0.253 4.488 4.740 0.001 0.000 0.251 13 N C 0.878 176.286 175.510 -0.169 0.000 1.017 13 N CA 0.899 53.718 53.050 -0.384 0.000 0.742 13 N CB -0.779 37.539 38.487 -0.282 0.000 0.943 13 N HN 1.252 nan 8.380 nan 0.000 0.539 14 G N -0.993 107.714 108.800 -0.155 0.000 2.217 14 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 14 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 14 G C -0.033 174.785 174.900 -0.136 0.000 0.990 14 G CA 0.755 45.778 45.100 -0.128 0.000 0.627 14 G HN 0.457 nan 8.290 nan 0.000 0.522 15 K N -0.480 119.834 120.400 -0.143 0.000 2.208 15 K HA 0.706 5.027 4.320 0.001 0.000 0.247 15 K C -0.557 175.760 176.600 -0.471 0.000 0.953 15 K CA -0.656 55.451 56.287 -0.300 0.000 0.837 15 K CB 2.111 34.423 32.500 -0.314 0.000 1.131 15 K HN 0.114 nan 8.250 nan 0.000 0.431 16 c N 2.223 120.492 118.600 -0.551 0.000 2.322 16 c HA 0.539 5.110 4.570 0.001 0.000 0.324 16 c C -0.851 173.058 174.090 -0.301 0.000 1.284 16 c CA -0.803 55.321 56.329 -0.341 0.000 1.606 16 c CB -0.861 41.505 42.510 -0.241 0.000 2.251 16 c HN 0.632 nan 8.230 nan 0.000 0.502 17 F N 2.237 122.445 119.950 0.430 0.000 2.508 17 F HA 0.699 5.226 4.527 0.001 0.000 0.325 17 F C 0.375 176.266 175.800 0.151 0.000 1.090 17 F CA -0.736 57.490 58.000 0.377 0.000 0.945 17 F CB 1.214 40.378 39.000 0.273 0.000 1.156 17 F HN 0.396 nan 8.300 nan 0.000 0.463 18 R N 2.348 122.793 120.500 -0.091 0.000 2.628 18 R HA 0.605 4.945 4.340 0.001 0.000 0.288 18 R C -1.865 174.166 176.300 -0.448 0.000 0.980 18 R CA -1.062 54.640 56.100 -0.664 0.000 0.891 18 R CB 1.749 30.943 30.300 -1.844 0.000 1.188 18 R HN 0.696 nan 8.270 nan 0.000 0.450 19 L N 4.861 125.803 121.223 -0.469 0.000 2.281 19 L HA 0.422 4.763 4.340 0.001 0.000 0.285 19 L C -1.553 174.977 176.870 -0.566 0.000 1.074 19 L CA 0.447 55.048 54.840 -0.398 0.000 0.817 19 L CB 0.319 42.173 42.059 -0.341 0.000 1.168 19 L HN 0.503 nan 8.230 nan 0.000 0.434 20 F N 4.378 124.002 119.950 -0.543 0.000 2.404 20 F HA 0.346 4.873 4.527 0.001 0.000 0.339 20 F C 1.433 177.048 175.800 -0.307 0.000 1.105 20 F CA -0.196 57.512 58.000 -0.487 0.000 1.087 20 F CB 1.072 39.572 39.000 -0.833 0.000 1.143 20 F HN 0.564 nan 8.300 nan 0.000 0.491 21 H N 0.870 119.941 119.070 0.001 0.000 2.563 21 H HA 0.018 4.575 4.556 0.002 0.000 0.264 21 H C 0.211 175.683 175.328 0.239 0.000 0.957 21 H CA 0.129 56.222 56.048 0.076 0.000 1.173 21 H CB 0.355 30.139 29.762 0.036 0.000 1.420 21 H HN 0.459 nan 8.280 nan 0.000 0.551 22 N N 1.379 120.325 118.700 0.410 0.000 2.426 22 N HA -0.059 4.682 4.740 0.001 0.000 0.257 22 N C -0.966 174.858 175.510 0.523 0.000 1.002 22 N CA -0.413 52.891 53.050 0.423 0.000 0.942 22 N CB 0.582 39.249 38.487 0.301 0.000 1.112 22 N HN 0.029 nan 8.380 nan 0.000 0.499 23 H N 2.412 121.619 119.070 0.229 0.000 3.107 23 H HA 0.196 4.753 4.556 0.002 0.000 0.301 23 H C 0.020 175.445 175.328 0.160 0.000 0.981 23 H CA 0.257 56.431 56.048 0.211 0.000 1.443 23 H CB 0.248 30.078 29.762 0.114 0.000 1.479 23 H HN 0.437 nan 8.280 nan 0.000 0.564 24 L N 2.491 123.862 121.223 0.247 0.000 2.327 24 L HA 0.337 4.678 4.340 0.001 0.000 0.258 24 L C 0.709 177.680 176.870 0.169 0.000 1.024 24 L CA -1.187 53.714 54.840 0.101 0.000 0.825 24 L CB 1.927 43.921 42.059 -0.108 0.000 1.386 24 L HN 0.747 nan 8.230 nan 0.000 0.417 25 N N -0.635 118.135 118.700 0.116 0.000 2.347 25 N HA 0.047 4.788 4.740 0.001 0.000 0.253 25 N C 0.745 176.305 175.510 0.084 0.000 1.274 25 N CA -0.563 52.609 53.050 0.203 0.000 0.941 25 N CB 1.009 39.570 38.487 0.123 0.000 1.200 25 N HN 0.565 nan 8.380 nan 0.000 0.514 26 F N 0.430 120.267 119.950 -0.188 0.000 2.069 26 F HA -0.212 4.316 4.527 0.001 0.000 0.298 26 F C 1.862 177.478 175.800 -0.307 0.000 1.113 26 F CA 1.830 59.468 58.000 -0.603 0.000 1.214 26 F CB -0.383 38.273 39.000 -0.573 0.000 0.978 26 F HN 0.619 nan 8.300 nan 0.000 0.474 27 D N -0.146 120.260 120.400 0.010 0.000 2.106 27 D HA -0.244 4.397 4.640 0.001 0.000 0.191 27 D C 1.802 177.990 176.300 -0.187 0.000 0.997 27 D CA 2.158 56.123 54.000 -0.059 0.000 0.834 27 D CB -0.365 40.456 40.800 0.035 0.000 0.956 27 D HN 0.434 nan 8.370 nan 0.000 0.448 28 N N -0.389 118.215 118.700 -0.160 0.000 2.309 28 N HA -0.068 4.673 4.740 0.001 0.000 0.182 28 N C 1.615 176.925 175.510 -0.334 0.000 1.018 28 N CA 0.708 53.645 53.050 -0.187 0.000 0.876 28 N CB 0.012 38.426 38.487 -0.121 0.000 0.972 28 N HN 0.114 nan 8.380 nan 0.000 0.434 29 A N 1.309 123.845 122.820 -0.474 0.000 1.902 29 A HA -0.204 4.117 4.320 0.001 0.000 0.217 29 A C 2.149 179.404 177.584 -0.549 0.000 1.181 29 A CA 1.551 53.113 52.037 -0.792 0.000 0.623 29 A CB -0.491 18.051 19.000 -0.763 0.000 0.818 29 A HN 0.261 nan 8.150 nan 0.000 0.443 30 E N 0.672 120.555 120.200 -0.529 0.000 2.077 30 E HA -0.194 4.157 4.350 0.001 0.000 0.193 30 E C 1.948 178.424 176.600 -0.206 0.000 0.989 30 E CA 1.696 57.890 56.400 -0.343 0.000 0.800 30 E CB -0.429 29.045 29.700 -0.377 0.000 0.746 30 E HN 0.602 nan 8.360 nan 0.000 0.452 31 N N -0.265 118.308 118.700 -0.212 0.000 2.069 31 N HA -0.197 4.544 4.740 0.001 0.000 0.191 31 N C 1.720 177.127 175.510 -0.173 0.000 1.031 31 N CA 1.569 54.522 53.050 -0.162 0.000 0.852 31 N CB -0.247 38.156 38.487 -0.141 0.000 1.018 31 N HN 0.304 nan 8.380 nan 0.000 0.423 32 A N 0.695 123.392 122.820 -0.206 0.000 1.917 32 A HA -0.189 4.132 4.320 0.001 0.000 0.219 32 A C 2.748 180.239 177.584 -0.156 0.000 1.182 32 A CA 1.523 53.446 52.037 -0.191 0.000 0.633 32 A CB -1.013 17.885 19.000 -0.170 0.000 0.819 32 A HN 0.552 nan 8.150 nan 0.000 0.448 33 c N -0.907 117.678 118.600 -0.026 0.000 2.440 33 c HA -0.033 4.537 4.570 0.001 0.000 0.278 33 c C 2.553 176.682 174.090 0.065 0.000 1.295 33 c CA 0.819 57.250 56.329 0.170 0.000 1.738 33 c CB -1.280 41.336 42.510 0.176 0.000 1.987 33 c HN 0.563 nan 8.230 nan 0.000 0.492 34 R N 0.834 121.272 120.500 -0.103 0.000 2.357 34 R HA -0.067 4.274 4.340 0.001 0.000 0.202 34 R C 1.810 178.008 176.300 -0.170 0.000 1.047 34 R CA 0.519 56.523 56.100 -0.161 0.000 1.034 34 R CB -0.185 30.014 30.300 -0.169 0.000 0.875 34 R HN 0.617 nan 8.270 nan 0.000 0.473 35 Q N -0.039 119.589 119.800 -0.285 0.000 2.245 35 Q HA 0.032 4.373 4.340 0.001 0.000 0.201 35 Q C 0.156 175.912 176.000 -0.406 0.000 0.955 35 Q CA 0.812 56.382 55.803 -0.389 0.000 0.870 35 Q CB 0.063 28.497 28.738 -0.506 0.000 0.945 35 Q HN 0.171 nan 8.270 nan 0.000 0.461 36 F N 0.114 120.067 119.950 0.004 0.000 2.399 36 F HA 0.536 5.064 4.527 0.002 0.000 0.342 36 F C 1.187 176.948 175.800 -0.064 0.000 1.106 36 F CA -0.147 57.851 58.000 -0.002 0.000 1.196 36 F CB 0.846 39.879 39.000 0.055 0.000 1.163 36 F HN -0.116 nan 8.300 nan 0.000 0.547 37 G N 1.612 110.471 108.800 0.099 0.000 2.749 37 G HA2 0.605 4.566 3.960 0.001 0.000 0.300 37 G HA3 0.605 4.566 3.960 0.001 0.000 0.300 37 G C -2.317 172.570 174.900 -0.021 0.000 1.352 37 G CA -0.766 44.341 45.100 0.011 0.000 0.789 37 G HN 0.604 nan 8.290 nan 0.000 0.509 38 L N 0.433 121.639 121.223 -0.028 0.000 2.409 38 L HA 0.767 5.108 4.340 0.001 0.000 0.272 38 L C -0.417 176.437 176.870 -0.027 0.000 0.980 38 L CA -0.694 54.120 54.840 -0.042 0.000 0.826 38 L CB 1.291 43.318 42.059 -0.052 0.000 1.268 38 L HN 0.893 nan 8.230 nan 0.000 0.407 39 A N 2.810 125.615 122.820 -0.024 0.000 2.384 39 A HA 0.723 5.044 4.320 0.001 0.000 0.312 39 A C -0.159 177.416 177.584 -0.014 0.000 1.113 39 A CA -0.383 51.645 52.037 -0.016 0.000 0.779 39 A CB 1.692 20.685 19.000 -0.011 0.000 1.307 39 A HN 0.776 nan 8.150 nan 0.000 0.436 40 S N -0.138 115.557 115.700 -0.009 0.000 2.576 40 S HA 0.137 4.607 4.470 0.001 0.000 0.276 40 S C 1.200 175.798 174.600 -0.003 0.000 1.339 40 S CA 0.038 58.236 58.200 -0.005 0.000 1.039 40 S CB 0.196 63.395 63.200 -0.001 0.000 0.902 40 S HN 0.801 nan 8.310 nan 0.000 0.516 41 C N 2.543 121.842 119.300 -0.001 0.000 2.391 41 C HA -0.125 4.335 4.460 0.001 0.000 0.276 41 C C 3.048 178.037 174.990 -0.001 0.000 1.217 41 C CA 1.266 60.283 59.018 -0.001 0.000 1.766 41 C CB -2.119 25.622 27.740 0.001 0.000 2.046 41 C HN 1.006 nan 8.230 nan 0.000 0.475 42 S N -0.096 115.604 115.700 -0.000 0.000 2.428 42 S HA -0.007 4.464 4.470 0.001 0.000 0.240 42 S C 1.823 176.422 174.600 -0.001 0.000 1.036 42 S CA 1.823 60.023 58.200 -0.001 0.000 1.009 42 S CB -0.536 62.664 63.200 -0.001 0.000 0.803 42 S HN 1.074 nan 8.310 nan 0.000 0.486 43 G N 0.689 109.488 108.800 -0.002 0.000 2.380 43 G HA2 -0.159 3.802 3.960 0.001 0.000 0.197 43 G HA3 -0.159 3.802 3.960 0.001 0.000 0.197 43 G C -0.710 174.188 174.900 -0.004 0.000 1.001 43 G CA -0.213 44.886 45.100 -0.003 0.000 0.668 43 G HN 0.552 nan 8.290 nan 0.000 0.483 44 D N 1.504 121.902 120.400 -0.003 0.000 2.390 44 D HA 0.450 5.091 4.640 0.001 0.000 0.249 44 D C 0.442 176.739 176.300 -0.005 0.000 1.144 44 D CA -0.048 53.950 54.000 -0.004 0.000 0.880 44 D CB 1.216 42.015 40.800 -0.002 0.000 1.182 44 D HN 0.516 nan 8.370 nan 0.000 0.451 45 E N 2.210 122.407 120.200 -0.006 0.000 2.417 45 E HA 0.014 4.365 4.350 0.001 0.000 0.261 45 E C -0.124 176.473 176.600 -0.005 0.000 1.000 45 E CA 0.059 56.454 56.400 -0.007 0.000 0.919 45 E CB 0.424 30.119 29.700 -0.009 0.000 0.955 45 E HN 0.560 nan 8.360 nan 0.000 0.455 46 L N 3.286 124.505 121.223 -0.007 0.000 2.500 46 L HA 0.489 4.830 4.340 0.001 0.000 0.219 46 L C 0.591 177.463 176.870 0.004 0.000 1.057 46 L CA 0.394 55.231 54.840 -0.004 0.000 0.854 46 L CB 0.217 42.269 42.059 -0.012 0.000 1.078 46 L HN 0.664 nan 8.230 nan 0.000 0.480 47 A N -1.193 121.629 122.820 0.004 0.000 2.540 47 A HA 0.669 4.990 4.320 0.001 0.000 0.291 47 A C -1.046 176.542 177.584 0.006 0.000 1.083 47 A CA -0.340 51.710 52.037 0.023 0.000 0.650 47 A CB 1.285 20.303 19.000 0.030 0.000 1.292 47 A HN -0.157 nan 8.150 nan 0.000 0.435 48 T N -0.092 114.468 114.554 0.011 0.000 2.907 48 T HA 0.655 5.006 4.350 0.001 0.000 0.292 48 T C 0.537 175.144 174.700 -0.155 0.000 1.043 48 T CA 0.286 62.329 62.100 -0.095 0.000 1.003 48 T CB 1.662 70.424 68.868 -0.177 0.000 1.084 48 T HN 1.521 nan 8.240 nan 0.000 0.483 49 G N 1.165 109.891 108.800 -0.125 0.000 2.634 49 G HA2 0.500 4.461 3.960 0.001 0.000 0.255 49 G HA3 0.500 4.461 3.960 0.001 0.000 0.255 49 G C -0.764 173.945 174.900 -0.318 0.000 1.205 49 G CA -0.067 45.012 45.100 -0.035 0.000 0.884 49 G HN 0.750 nan 8.290 nan 0.000 0.549 50 H N -1.198 117.963 119.070 0.153 0.000 2.990 50 H HA 0.211 4.768 4.556 0.002 0.000 0.336 50 H C -0.430 174.993 175.328 0.158 0.000 1.306 50 H CA -0.765 55.357 56.048 0.123 0.000 1.118 50 H CB 1.322 31.146 29.762 0.105 0.000 1.856 50 H HN 0.280 nan 8.280 nan 0.000 0.538 51 L N 1.367 122.736 121.223 0.244 0.000 2.514 51 L HA 0.085 4.425 4.340 0.001 0.000 0.280 51 L C 0.995 178.001 176.870 0.226 0.000 1.223 51 L CA -0.125 54.840 54.840 0.207 0.000 0.864 51 L CB 0.211 42.321 42.059 0.084 0.000 1.118 51 L HN 0.652 nan 8.230 nan 0.000 0.494 52 A N 3.130 126.084 122.820 0.223 0.000 2.561 52 A HA 0.294 4.615 4.320 0.001 0.000 0.234 52 A C 0.368 177.900 177.584 -0.087 0.000 1.055 52 A CA 0.041 52.192 52.037 0.189 0.000 0.756 52 A CB -0.038 19.057 19.000 0.159 0.000 0.986 52 A HN 0.750 nan 8.150 nan 0.000 0.505 53 S N 1.288 116.805 115.700 -0.306 0.000 2.621 53 S HA 0.822 5.293 4.470 0.001 0.000 0.302 53 S C -0.441 173.486 174.600 -1.120 0.000 1.093 53 S CA -0.702 56.737 58.200 -1.268 0.000 1.017 53 S CB 1.247 63.637 63.200 -1.351 0.000 1.077 53 S HN 0.554 nan 8.310 nan 0.000 0.517 54 I N 1.221 120.835 120.570 -1.594 0.000 2.498 54 I HA 0.366 4.537 4.170 0.001 0.000 0.290 54 I C -0.737 175.016 176.117 -0.607 0.000 1.032 54 I CA -0.642 60.264 61.300 -0.656 0.000 1.073 54 I CB 1.973 39.927 38.000 -0.077 0.000 1.251 54 I HN 0.852 nan 8.210 nan 0.000 0.426 55 H N 2.838 121.892 119.070 -0.028 0.000 2.750 55 H HA 0.322 4.878 4.556 0.001 0.000 0.252 55 H C -0.282 175.030 175.328 -0.028 0.000 1.176 55 H CA -0.198 55.900 56.048 0.082 0.000 0.987 55 H CB 0.740 30.543 29.762 0.067 0.000 1.810 55 H HN 0.631 nan 8.280 nan 0.000 0.630 56 S N -1.353 114.138 115.700 -0.349 0.000 2.645 56 S HA 0.482 4.953 4.470 0.001 0.000 0.268 56 S C 0.894 175.081 174.600 -0.687 0.000 1.110 56 S CA -0.422 57.555 58.200 -0.371 0.000 0.823 56 S CB 0.654 63.845 63.200 -0.016 0.000 1.091 56 S HN 0.081 nan 8.310 nan 0.000 0.466 57 A N 1.000 123.669 122.820 -0.252 0.000 1.917 57 A HA -0.088 4.233 4.320 0.001 0.000 0.219 57 A C 1.775 179.303 177.584 -0.094 0.000 1.182 57 A CA 2.458 54.453 52.037 -0.069 0.000 0.633 57 A CB -1.318 17.756 19.000 0.124 0.000 0.819 57 A HN 0.893 nan 8.150 nan 0.000 0.448 58 E N -0.295 119.889 120.200 -0.027 0.000 2.028 58 E HA -0.063 4.288 4.350 0.001 0.000 0.191 58 E C 2.377 178.922 176.600 -0.092 0.000 0.988 58 E CA 1.252 57.685 56.400 0.054 0.000 0.799 58 E CB -0.448 29.398 29.700 0.243 0.000 0.755 58 E HN 0.484 nan 8.360 nan 0.000 0.447 59 S N 0.565 116.242 115.700 -0.039 0.000 2.369 59 S HA -0.304 4.167 4.470 0.001 0.000 0.225 59 S C 2.041 176.481 174.600 -0.267 0.000 1.043 59 S CA 1.825 59.939 58.200 -0.144 0.000 1.074 59 S CB -0.429 62.762 63.200 -0.015 0.000 0.962 59 S HN 0.276 nan 8.310 nan 0.000 0.433 60 Q N 1.483 121.124 119.800 -0.264 0.000 2.152 60 Q HA -0.091 4.250 4.340 0.001 0.000 0.206 60 Q C 1.876 177.726 176.000 -0.251 0.000 0.985 60 Q CA 2.086 57.766 55.803 -0.205 0.000 0.863 60 Q CB -0.670 27.968 28.738 -0.166 0.000 0.904 60 Q HN 0.487 nan 8.270 nan 0.000 0.422 61 A N -0.577 122.108 122.820 -0.226 0.000 1.969 61 A HA -0.052 4.269 4.320 0.001 0.000 0.218 61 A C 1.941 179.368 177.584 -0.263 0.000 1.169 61 A CA 1.099 53.006 52.037 -0.217 0.000 0.635 61 A CB -0.851 18.080 19.000 -0.115 0.000 0.810 61 A HN 0.619 nan 8.150 nan 0.000 0.445 62 F N 0.640 120.290 119.950 -0.500 0.000 2.053 62 F HA -0.081 4.447 4.527 0.001 0.000 0.292 62 F C 1.884 177.407 175.800 -0.461 0.000 1.125 62 F CA 1.679 59.325 58.000 -0.591 0.000 1.193 62 F CB -0.340 37.938 39.000 -1.204 0.000 0.996 62 F HN 0.104 nan 8.300 nan 0.000 0.470 63 L N 0.273 120.971 121.223 -0.875 0.000 2.089 63 L HA -0.283 4.057 4.340 0.001 0.000 0.213 63 L C 2.364 178.881 176.870 -0.588 0.000 1.079 63 L CA 1.874 56.205 54.840 -0.848 0.000 0.758 63 L CB -1.396 40.317 42.059 -0.576 0.000 0.891 63 L HN 0.315 nan 8.230 nan 0.000 0.433 64 T N -0.930 113.355 114.554 -0.447 0.000 2.652 64 T HA -0.261 4.090 4.350 0.001 0.000 0.267 64 T C 1.827 176.313 174.700 -0.356 0.000 1.039 64 T CA 1.632 63.514 62.100 -0.363 0.000 1.153 64 T CB -0.157 68.494 68.868 -0.362 0.000 0.863 64 T HN 0.375 nan 8.240 nan 0.000 0.428 65 E N 0.387 120.360 120.200 -0.380 0.000 2.110 65 E HA -0.070 4.280 4.350 0.001 0.000 0.193 65 E C 2.242 178.630 176.600 -0.354 0.000 0.988 65 E CA 0.509 56.725 56.400 -0.306 0.000 0.804 65 E CB -0.197 29.373 29.700 -0.217 0.000 0.745 65 E HN 0.362 nan 8.360 nan 0.000 0.458 66 L N 0.441 121.318 121.223 -0.577 0.000 1.997 66 L HA -0.257 4.084 4.340 0.001 0.000 0.216 66 L C 2.371 179.042 176.870 -0.332 0.000 1.074 66 L CA 1.520 56.054 54.840 -0.509 0.000 0.763 66 L CB -0.347 41.287 42.059 -0.709 0.000 0.890 66 L HN 0.135 nan 8.230 nan 0.000 0.434 67 V N -0.283 119.433 119.914 -0.330 0.000 2.244 67 V HA -0.300 3.821 4.120 0.001 0.000 0.244 67 V C 2.455 178.434 176.094 -0.192 0.000 1.042 67 V CA 1.899 64.049 62.300 -0.251 0.000 1.006 67 V CB -0.531 31.147 31.823 -0.241 0.000 0.641 67 V HN 0.411 nan 8.190 nan 0.000 0.446 68 K N 0.168 120.456 120.400 -0.187 0.000 2.103 68 K HA -0.199 4.122 4.320 0.001 0.000 0.207 68 K C 2.187 178.721 176.600 -0.111 0.000 1.048 68 K CA 2.057 58.261 56.287 -0.137 0.000 0.930 68 K CB -0.346 32.072 32.500 -0.137 0.000 0.716 68 K HN 0.748 nan 8.250 nan 0.000 0.444 69 T N -2.952 111.528 114.554 -0.123 0.000 3.035 69 T HA 0.063 4.414 4.350 0.001 0.000 0.259 69 T C 1.963 176.620 174.700 -0.071 0.000 1.078 69 T CA 0.714 62.763 62.100 -0.086 0.000 1.132 69 T CB 0.179 69.001 68.868 -0.077 0.000 0.900 69 T HN -0.105 nan 8.240 nan 0.000 0.480 70 S N 0.833 116.477 115.700 -0.093 0.000 2.447 70 S HA 0.196 4.666 4.470 0.001 0.000 0.233 70 S C 0.608 175.197 174.600 -0.018 0.000 1.006 70 S CA 0.551 58.715 58.200 -0.059 0.000 0.957 70 S CB -0.155 62.983 63.200 -0.103 0.000 0.773 70 S HN 0.302 nan 8.310 nan 0.000 0.507 71 L N 0.513 121.710 121.223 -0.045 0.000 3.320 71 L HA 0.324 4.665 4.340 0.001 0.000 0.331 71 L C -2.095 174.762 176.870 -0.022 0.000 1.306 71 L CA -1.104 53.721 54.840 -0.026 0.000 0.892 71 L CB 1.030 43.044 42.059 -0.074 0.000 1.337 71 L HN -0.046 nan 8.230 nan 0.000 0.604 72 P HA -0.077 nan 4.420 nan 0.000 0.225 72 P C 0.686 177.981 177.300 -0.008 0.000 1.148 72 P CA 1.009 64.096 63.100 -0.022 0.000 0.779 72 P CB 0.451 32.139 31.700 -0.021 0.000 0.780 73 D N -1.164 119.238 120.400 0.004 0.000 2.355 73 D HA 0.077 4.718 4.640 0.001 0.000 0.218 73 D C 1.503 177.814 176.300 0.019 0.000 1.004 73 D CA 0.483 54.491 54.000 0.012 0.000 0.880 73 D CB -0.149 40.662 40.800 0.018 0.000 0.911 73 D HN 0.208 nan 8.370 nan 0.000 0.528 74 L N -0.002 121.231 121.223 0.016 0.000 2.693 74 L HA 0.158 4.499 4.340 0.001 0.000 0.235 74 L C 0.052 176.934 176.870 0.020 0.000 1.127 74 L CA -0.161 54.695 54.840 0.027 0.000 0.914 74 L CB 0.808 42.886 42.059 0.032 0.000 1.193 74 L HN -0.121 nan 8.230 nan 0.000 0.502 75 I N 1.900 122.473 120.570 0.004 0.000 2.421 75 I HA 0.050 4.221 4.170 0.001 0.000 0.291 75 I C 1.021 177.146 176.117 0.014 0.000 1.089 75 I CA 0.499 61.798 61.300 -0.002 0.000 1.354 75 I CB 0.430 38.418 38.000 -0.020 0.000 1.413 75 I HN 0.117 nan 8.210 nan 0.000 0.513 76 T N 1.741 116.313 114.554 0.030 0.000 2.923 76 T HA 0.521 4.872 4.350 0.001 0.000 0.281 76 T C 1.241 175.963 174.700 0.037 0.000 0.995 76 T CA -0.306 61.819 62.100 0.041 0.000 0.985 76 T CB 1.663 70.571 68.868 0.067 0.000 1.114 76 T HN 0.612 nan 8.240 nan 0.000 0.548 77 G N -0.835 107.988 108.800 0.039 0.000 2.598 77 G HA2 0.350 4.311 3.960 0.001 0.000 0.215 77 G HA3 0.350 4.311 3.960 0.001 0.000 0.215 77 G C 0.744 175.676 174.900 0.053 0.000 1.131 77 G CA 0.267 45.389 45.100 0.038 0.000 0.785 77 G HN 1.006 nan 8.290 nan 0.000 0.539 78 G N -0.349 108.497 108.800 0.078 0.000 3.286 78 G HA2 0.327 4.288 3.960 0.001 0.000 0.173 78 G HA3 0.327 4.288 3.960 0.001 0.000 0.173 78 G C 0.755 175.720 174.900 0.107 0.000 1.704 78 G CA -0.188 44.981 45.100 0.115 0.000 1.041 78 G HN 0.239 nan 8.290 nan 0.000 0.561 79 W N 0.871 122.240 121.300 0.115 0.000 2.525 79 W HA 0.529 5.190 4.660 0.002 0.000 0.288 79 W C 1.849 178.401 176.519 0.055 0.000 1.200 79 W CA 0.400 57.819 57.345 0.124 0.000 1.349 79 W CB -0.554 28.980 29.460 0.124 0.000 1.102 79 W HN 0.401 nan 8.180 nan 0.000 0.558 80 A N 3.574 126.556 122.820 0.271 0.000 2.540 80 A HA 0.209 4.530 4.320 0.001 0.000 0.239 80 A C -2.172 175.457 177.584 0.075 0.000 1.061 80 A CA -0.711 51.415 52.037 0.148 0.000 0.758 80 A CB -0.652 18.437 19.000 0.148 0.000 0.991 80 A HN -0.090 nan 8.150 nan 0.000 0.502 81 P HA 0.306 nan 4.420 nan 0.000 0.292 81 P C -1.125 176.125 177.300 -0.083 0.000 1.283 81 P CA -0.398 62.701 63.100 -0.001 0.000 0.835 81 P CB 1.052 32.735 31.700 -0.029 0.000 1.017 82 Q N 0.814 120.491 119.800 -0.205 0.000 2.257 82 Q HA 0.497 4.837 4.340 0.001 0.000 0.255 82 Q C -0.723 174.919 176.000 -0.596 0.000 0.920 82 Q CA -0.815 54.698 55.803 -0.483 0.000 0.927 82 Q CB 1.617 29.810 28.738 -0.908 0.000 1.229 82 Q HN 0.220 nan 8.270 nan 0.000 0.433 83 V N 3.080 122.760 119.914 -0.391 0.000 2.448 83 V HA 0.236 4.357 4.120 0.001 0.000 0.295 83 V C -0.803 175.213 176.094 -0.130 0.000 1.025 83 V CA -0.993 61.156 62.300 -0.252 0.000 0.859 83 V CB 0.666 32.390 31.823 -0.165 0.000 0.988 83 V HN 0.660 nan 8.190 nan 0.000 0.431 84 Y N 5.257 125.581 120.300 0.039 0.000 2.610 84 Y HA 0.272 4.823 4.550 0.001 0.000 0.332 84 Y C 0.746 176.705 175.900 0.098 0.000 1.201 84 Y CA 0.004 58.184 58.100 0.135 0.000 1.465 84 Y CB 0.343 38.952 38.460 0.249 0.000 1.283 84 Y HN 0.601 nan 8.280 nan 0.000 0.563 85 I N -1.093 119.649 120.570 0.287 0.000 3.436 85 I HA 0.715 4.886 4.170 0.001 0.000 0.296 85 I C 1.077 177.388 176.117 0.325 0.000 1.143 85 I CA -1.178 60.234 61.300 0.186 0.000 1.009 85 I CB 1.712 39.714 38.000 0.003 0.000 1.301 85 I HN 0.549 nan 8.210 nan 0.000 0.503 86 G N 1.524 110.555 108.800 0.386 0.000 3.327 86 G HA2 0.173 4.134 3.960 0.001 0.000 0.240 86 G HA3 0.173 4.134 3.960 0.001 0.000 0.240 86 G C 0.316 175.553 174.900 0.562 0.000 1.222 86 G CA -0.193 45.196 45.100 0.481 0.000 0.871 86 G HN 0.497 nan 8.290 nan 0.000 0.525 87 M N 1.249 121.006 119.600 0.260 0.000 2.188 87 M HA 0.422 4.902 4.480 0.001 0.000 0.354 87 M C -0.247 175.958 176.300 -0.158 0.000 1.342 87 M CA -0.307 54.817 55.300 -0.292 0.000 1.117 87 M CB 0.275 32.478 32.600 -0.662 0.000 1.670 87 M HN -0.081 nan 8.290 nan 0.000 0.466 88 K N 3.679 123.969 120.400 -0.183 0.000 2.259 88 K HA 0.721 5.042 4.320 0.001 0.000 0.252 88 K C -1.502 175.018 176.600 -0.133 0.000 0.936 88 K CA -0.908 55.256 56.287 -0.205 0.000 0.810 88 K CB 2.137 34.555 32.500 -0.136 0.000 1.143 88 K HN 0.506 nan 8.250 nan 0.000 0.427 89 V N 2.596 122.433 119.914 -0.128 0.000 2.376 89 V HA 0.347 4.468 4.120 0.001 0.000 0.287 89 V C 0.576 176.598 176.094 -0.120 0.000 1.015 89 V CA -0.622 61.618 62.300 -0.100 0.000 0.834 89 V CB 1.209 32.966 31.823 -0.110 0.000 1.001 89 V HN 1.018 nan 8.190 nan 0.000 0.428 90 G N 3.208 111.951 108.800 -0.094 0.000 2.873 90 G HA2 0.250 4.211 3.960 0.001 0.000 0.170 90 G HA3 0.250 4.211 3.960 0.001 0.000 0.170 90 G C 1.197 176.047 174.900 -0.085 0.000 1.608 90 G CA 0.609 45.660 45.100 -0.082 0.000 1.084 90 G HN 0.602 nan 8.290 nan 0.000 0.563 91 S N -0.713 114.948 115.700 -0.065 0.000 2.361 91 S HA -0.056 4.414 4.470 0.001 0.000 0.214 91 S C 1.680 176.239 174.600 -0.068 0.000 1.034 91 S CA 1.436 59.599 58.200 -0.062 0.000 1.025 91 S CB -0.783 62.390 63.200 -0.044 0.000 0.996 91 S HN 0.750 nan 8.310 nan 0.000 0.422 92 T N 1.700 116.218 114.554 -0.060 0.000 2.900 92 T HA 0.108 4.459 4.350 0.001 0.000 0.307 92 T C 0.855 175.502 174.700 -0.088 0.000 1.065 92 T CA -0.403 61.657 62.100 -0.066 0.000 1.105 92 T CB 0.177 69.016 68.868 -0.049 0.000 0.979 92 T HN 0.097 nan 8.240 nan 0.000 0.544 93 N N 1.565 120.199 118.700 -0.110 0.000 2.585 93 N HA -0.049 4.692 4.740 0.001 0.000 0.188 93 N C 1.622 177.053 175.510 -0.132 0.000 1.102 93 N CA 1.050 54.008 53.050 -0.154 0.000 0.920 93 N CB -0.132 38.240 38.487 -0.192 0.000 0.963 93 N HN 0.706 nan 8.380 nan 0.000 0.447 94 S N -1.208 114.442 115.700 -0.084 0.000 2.556 94 S HA 0.122 4.593 4.470 0.001 0.000 0.216 94 S C -0.004 174.579 174.600 -0.028 0.000 0.970 94 S CA -0.421 57.750 58.200 -0.048 0.000 0.912 94 S CB 0.230 63.409 63.200 -0.035 0.000 0.790 94 S HN 0.008 nan 8.310 nan 0.000 0.504 95 D N 3.033 123.408 120.400 -0.042 0.000 2.741 95 D HA 0.165 4.806 4.640 0.001 0.000 0.233 95 D C -0.381 175.896 176.300 -0.039 0.000 1.160 95 D CA 0.079 54.059 54.000 -0.033 0.000 1.003 95 D CB 0.120 40.899 40.800 -0.036 0.000 1.064 95 D HN 0.559 nan 8.370 nan 0.000 0.503 96 Q N 0.854 120.638 119.800 -0.026 0.000 2.296 96 Q HA 0.342 4.682 4.340 0.001 0.000 0.257 96 Q C 0.475 176.417 176.000 -0.098 0.000 0.942 96 Q CA -0.248 55.522 55.803 -0.055 0.000 0.939 96 Q CB 1.444 30.188 28.738 0.009 0.000 1.198 96 Q HN 0.266 nan 8.270 nan 0.000 0.429 97 T N -1.452 113.022 114.554 -0.134 0.000 2.916 97 T HA 0.623 4.974 4.350 0.001 0.000 0.292 97 T C -0.929 173.677 174.700 -0.157 0.000 1.064 97 T CA -0.811 61.237 62.100 -0.085 0.000 1.011 97 T CB 1.060 69.937 68.868 0.015 0.000 1.152 97 T HN 0.522 nan 8.240 nan 0.000 0.510 98 W N 0.528 121.872 121.300 0.073 0.000 2.578 98 W HA 0.421 5.081 4.660 0.001 0.000 0.346 98 W C 1.716 178.264 176.519 0.048 0.000 1.075 98 W CA -0.605 56.775 57.345 0.058 0.000 1.233 98 W CB 1.837 31.337 29.460 0.066 0.000 1.358 98 W HN 0.961 nan 8.180 nan 0.000 0.574 99 T N -2.999 111.770 114.554 0.358 0.000 2.951 99 T HA -0.200 4.150 4.350 0.001 0.000 0.268 99 T C 1.073 175.725 174.700 -0.079 0.000 1.073 99 T CA 1.493 63.711 62.100 0.196 0.000 1.134 99 T CB -0.233 68.788 68.868 0.255 0.000 0.884 99 T HN 0.515 nan 8.240 nan 0.000 0.479 100 D N 1.562 121.836 120.400 -0.210 0.000 2.371 100 D HA 0.142 4.783 4.640 0.001 0.000 0.221 100 D C 1.749 177.912 176.300 -0.230 0.000 0.986 100 D CA 0.765 54.376 54.000 -0.649 0.000 0.899 100 D CB -0.921 39.675 40.800 -0.339 0.000 0.902 100 D HN 0.609 nan 8.370 nan 0.000 0.530 101 G N 0.177 108.974 108.800 -0.005 0.000 2.176 101 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 101 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 101 G C 0.477 175.456 174.900 0.132 0.000 0.979 101 G CA 0.612 45.756 45.100 0.072 0.000 0.641 101 G HN 0.863 nan 8.290 nan 0.000 0.530 102 S N -0.035 115.767 115.700 0.170 0.000 2.598 102 S HA 0.612 5.083 4.470 0.001 0.000 0.256 102 S C 0.635 175.467 174.600 0.386 0.000 1.350 102 S CA 0.697 59.017 58.200 0.200 0.000 0.984 102 S CB 1.359 64.646 63.200 0.146 0.000 0.930 102 S HN 1.891 nan 8.310 nan 0.000 0.577 103 S N -0.203 115.706 115.700 0.348 0.000 2.509 103 S HA 0.467 4.938 4.470 0.001 0.000 0.297 103 S C -0.299 174.663 174.600 0.603 0.000 1.118 103 S CA -1.029 57.408 58.200 0.395 0.000 1.074 103 S CB 1.097 64.425 63.200 0.214 0.000 1.038 103 S HN 0.729 nan 8.310 nan 0.000 0.498 104 V N 3.472 123.676 119.914 0.483 0.000 2.220 104 V HA 0.059 4.180 4.120 0.001 0.000 0.236 104 V C 0.435 176.787 176.094 0.430 0.000 1.314 104 V CA 0.159 62.745 62.300 0.475 0.000 1.349 104 V CB -1.598 30.311 31.823 0.143 0.000 1.428 104 V HN 0.988 nan 8.190 nan 0.000 0.495 105 D N 1.280 122.004 120.400 0.539 0.000 2.363 105 D HA 0.047 4.688 4.640 0.001 0.000 0.214 105 D C -0.027 176.539 176.300 0.443 0.000 1.093 105 D CA -0.174 54.062 54.000 0.392 0.000 0.837 105 D CB 0.141 41.132 40.800 0.319 0.000 0.948 105 D HN 0.503 nan 8.370 nan 0.000 0.507 106 Y N 0.697 121.233 120.300 0.393 0.000 2.442 106 Y HA 0.355 4.906 4.550 0.001 0.000 0.344 106 Y C -1.631 174.446 175.900 0.294 0.000 0.976 106 Y CA -1.198 57.087 58.100 0.308 0.000 1.040 106 Y CB 1.936 40.595 38.460 0.333 0.000 1.228 106 Y HN -0.216 nan 8.280 nan 0.000 0.451 107 D N 3.953 123.869 120.400 -0.807 0.000 2.441 107 D HA 0.306 4.947 4.640 0.001 0.000 0.231 107 D C -0.061 175.406 176.300 -1.389 0.000 1.073 107 D CA -0.165 53.429 54.000 -0.677 0.000 0.850 107 D CB 1.465 42.100 40.800 -0.275 0.000 1.062 107 D HN 0.935 nan 8.370 nan 0.000 0.524 108 G N 3.174 110.859 108.800 -1.858 0.000 3.596 108 G HA2 0.067 4.028 3.960 0.001 0.000 0.274 108 G HA3 0.067 4.028 3.960 0.001 0.000 0.274 108 G C 0.055 174.093 174.900 -1.436 0.000 1.007 108 G CA -0.566 43.475 45.100 -1.765 0.000 0.825 108 G HN 0.395 nan 8.290 nan 0.000 0.508 109 W N 0.857 121.750 121.300 -0.678 0.000 2.257 109 W HA 0.333 4.993 4.660 0.001 0.000 0.337 109 W C 0.625 177.029 176.519 -0.191 0.000 1.321 109 W CA -0.681 56.583 57.345 -0.135 0.000 1.267 109 W CB 0.562 30.022 29.460 -0.000 0.000 1.187 109 W HN -0.198 nan 8.180 nan 0.000 0.565 110 V N 3.416 123.488 119.914 0.262 0.000 2.655 110 V HA -0.095 4.025 4.120 0.001 0.000 0.300 110 V C 0.893 177.052 176.094 0.107 0.000 1.044 110 V CA -0.469 61.886 62.300 0.093 0.000 1.095 110 V CB 0.734 32.654 31.823 0.161 0.000 0.952 110 V HN 0.596 nan 8.190 nan 0.000 0.485 111 S N 3.718 119.397 115.700 -0.035 0.000 3.298 111 S HA 0.149 4.620 4.470 0.001 0.000 0.389 111 S C 1.359 176.007 174.600 0.080 0.000 1.186 111 S CA 1.104 59.297 58.200 -0.011 0.000 1.034 111 S CB -0.853 62.311 63.200 -0.061 0.000 0.735 111 S HN 1.947 nan 8.310 nan 0.000 0.510 112 G N 3.958 112.789 108.800 0.052 0.000 2.213 112 G HA2 -0.156 3.804 3.960 0.001 0.000 0.226 112 G HA3 -0.156 3.804 3.960 0.001 0.000 0.226 112 G C -0.208 174.707 174.900 0.025 0.000 0.992 112 G CA 0.129 45.264 45.100 0.059 0.000 0.632 112 G HN 0.663 nan 8.290 nan 0.000 0.511 113 E N 1.374 121.602 120.200 0.047 0.000 2.212 113 E HA 0.524 4.875 4.350 0.001 0.000 0.270 113 E C -2.351 173.942 176.600 -0.513 0.000 0.956 113 E CA -1.774 54.600 56.400 -0.042 0.000 0.825 113 E CB 2.147 32.055 29.700 0.347 0.000 1.167 113 E HN 0.199 nan 8.360 nan 0.000 0.400 114 P HA 0.163 nan 4.420 nan 0.000 0.277 114 P C 0.170 177.264 177.300 -0.343 0.000 1.276 114 P CA -0.064 62.617 63.100 -0.699 0.000 0.788 114 P CB 0.519 31.696 31.700 -0.872 0.000 1.114 115 N N -2.572 115.990 118.700 -0.229 0.000 2.183 115 N HA -0.022 4.719 4.740 0.001 0.000 0.214 115 N C -0.967 174.470 175.510 -0.121 0.000 1.441 115 N CA -0.099 52.865 53.050 -0.144 0.000 1.255 115 N CB -1.742 36.695 38.487 -0.084 0.000 1.072 115 N HN 0.189 nan 8.380 nan 0.000 0.650 116 N N -0.027 118.571 118.700 -0.169 0.000 2.351 116 N HA 0.363 5.104 4.740 0.001 0.000 0.254 116 N C 0.387 175.690 175.510 -0.345 0.000 1.241 116 N CA -0.111 52.798 53.050 -0.235 0.000 0.883 116 N CB 1.314 39.637 38.487 -0.273 0.000 1.202 116 N HN 0.391 nan 8.380 nan 0.000 0.512 117 G N 1.326 109.980 108.800 -0.243 0.000 2.651 117 G HA2 0.262 4.223 3.960 0.001 0.000 0.260 117 G HA3 0.262 4.223 3.960 0.001 0.000 0.260 117 G C -1.869 172.923 174.900 -0.180 0.000 1.216 117 G CA -0.642 44.326 45.100 -0.219 0.000 0.913 117 G HN -0.006 nan 8.290 nan 0.000 0.535 118 P HA 0.116 nan 4.420 nan 0.000 0.272 118 P C -0.415 176.786 177.300 -0.165 0.000 1.240 118 P CA -0.364 62.655 63.100 -0.134 0.000 0.791 118 P CB 0.454 32.100 31.700 -0.091 0.000 0.978 119 N N -1.964 116.646 118.700 -0.151 0.000 2.735 119 N HA -0.126 4.615 4.740 0.001 0.000 0.248 119 N C 0.102 175.481 175.510 -0.217 0.000 1.083 119 N CA 1.089 54.042 53.050 -0.163 0.000 0.703 119 N CB -2.171 36.247 38.487 -0.116 0.000 1.005 119 N HN 0.642 nan 8.380 nan 0.000 0.550 120 S N -0.519 115.036 115.700 -0.241 0.000 2.681 120 S HA 0.742 5.213 4.470 0.001 0.000 0.270 120 S C 0.442 174.914 174.600 -0.213 0.000 1.209 120 S CA -0.666 57.392 58.200 -0.235 0.000 0.988 120 S CB 2.276 65.339 63.200 -0.229 0.000 1.006 120 S HN 0.209 nan 8.310 nan 0.000 0.558 121 R N -0.620 119.806 120.500 -0.124 0.000 2.740 121 R HA 0.633 4.974 4.340 0.001 0.000 0.273 121 R C -0.106 176.280 176.300 0.143 0.000 0.998 121 R CA -0.553 55.423 56.100 -0.207 0.000 0.900 121 R CB 1.406 31.337 30.300 -0.616 0.000 1.223 121 R HN 0.902 nan 8.270 nan 0.000 0.466 122 G N -0.251 108.632 108.800 0.139 0.000 2.412 122 G HA2 0.675 4.636 3.960 0.001 0.000 0.318 122 G HA3 0.675 4.636 3.960 0.001 0.000 0.318 122 G C -1.110 173.889 174.900 0.165 0.000 1.146 122 G CA -0.329 44.848 45.100 0.128 0.000 0.882 122 G HN 0.610 nan 8.290 nan 0.000 0.501 123 A N 1.103 123.984 122.820 0.101 0.000 2.520 123 A HA 0.642 4.962 4.320 0.001 0.000 0.298 123 A C -0.416 177.191 177.584 0.039 0.000 1.051 123 A CA -0.671 51.378 52.037 0.020 0.000 0.690 123 A CB 1.065 19.962 19.000 -0.171 0.000 1.281 123 A HN 0.688 nan 8.150 nan 0.000 0.402 124 I N 1.669 122.236 120.570 -0.004 0.000 2.598 124 I HA 0.265 4.435 4.170 0.001 0.000 0.284 124 I C 0.859 176.978 176.117 0.004 0.000 1.140 124 I CA 0.621 61.958 61.300 0.062 0.000 1.420 124 I CB 1.220 39.200 38.000 -0.034 0.000 1.387 124 I HN 0.714 nan 8.210 nan 0.000 0.553 125 A N 5.784 128.653 122.820 0.082 0.000 2.293 125 A HA 0.656 4.977 4.320 0.001 0.000 0.312 125 A C 0.639 178.227 177.584 0.008 0.000 1.309 125 A CA -0.434 51.658 52.037 0.091 0.000 0.839 125 A CB 0.999 20.192 19.000 0.322 0.000 1.155 125 A HN 0.867 nan 8.150 nan 0.000 0.501 126 A N 2.447 125.245 122.820 -0.038 0.000 2.251 126 A HA 0.461 4.781 4.320 0.001 0.000 0.209 126 A C 1.307 178.854 177.584 -0.061 0.000 1.187 126 A CA 0.683 52.670 52.037 -0.082 0.000 0.823 126 A CB -0.446 18.490 19.000 -0.107 0.000 0.846 126 A HN 1.231 nan 8.150 nan 0.000 0.486 127 G N -0.615 108.176 108.800 -0.016 0.000 2.664 127 G HA2 0.225 4.186 3.960 0.001 0.000 0.242 127 G HA3 0.225 4.186 3.960 0.001 0.000 0.242 127 G C 0.103 174.980 174.900 -0.039 0.000 1.225 127 G CA -0.060 45.039 45.100 -0.002 0.000 0.849 127 G HN 0.253 nan 8.290 nan 0.000 0.581 128 D N -0.560 119.832 120.400 -0.013 0.000 2.351 128 D HA -0.121 4.520 4.640 0.001 0.000 0.216 128 D C 1.439 177.725 176.300 -0.023 0.000 0.968 128 D CA 0.907 54.894 54.000 -0.022 0.000 0.899 128 D CB 0.115 40.915 40.800 0.000 0.000 0.907 128 D HN 0.481 nan 8.370 nan 0.000 0.514 129 Y N 1.886 122.069 120.300 -0.194 0.000 2.201 129 Y HA -0.137 4.414 4.550 0.002 0.000 0.292 129 Y C 2.355 178.037 175.900 -0.364 0.000 1.119 129 Y CA 1.594 59.523 58.100 -0.286 0.000 1.127 129 Y CB -0.235 37.970 38.460 -0.424 0.000 1.019 129 Y HN -0.079 nan 8.280 nan 0.000 0.514 130 S N 1.033 116.410 115.700 -0.539 0.000 2.562 130 S HA -0.016 4.455 4.470 0.001 0.000 0.221 130 S C 0.886 175.376 174.600 -0.183 0.000 0.975 130 S CA 0.304 58.189 58.200 -0.525 0.000 0.918 130 S CB -0.597 62.295 63.200 -0.514 0.000 0.772 130 S HN 0.564 nan 8.310 nan 0.000 0.531 131 R N 0.439 120.835 120.500 -0.172 0.000 3.610 131 R HA -0.211 4.129 4.340 0.001 0.000 0.274 131 R C 1.084 177.204 176.300 -0.301 0.000 1.123 131 R CA 0.545 56.557 56.100 -0.146 0.000 0.747 131 R CB -2.893 27.370 30.300 -0.062 0.000 1.149 131 R HN 1.057 nan 8.270 nan 0.000 0.471 132 G N -0.923 107.715 108.800 -0.271 0.000 2.284 132 G HA2 -0.340 3.621 3.960 0.001 0.000 0.230 132 G HA3 -0.340 3.621 3.960 0.001 0.000 0.230 132 G C 0.359 175.073 174.900 -0.310 0.000 1.021 132 G CA 0.119 45.004 45.100 -0.358 0.000 0.619 132 G HN 0.318 nan 8.290 nan 0.000 0.510 133 F N 0.998 120.904 119.950 -0.073 0.000 2.535 133 F HA 0.500 5.028 4.527 0.002 0.000 0.332 133 F C 1.144 177.005 175.800 0.101 0.000 1.208 133 F CA -0.498 57.431 58.000 -0.119 0.000 1.330 133 F CB 0.309 39.180 39.000 -0.214 0.000 1.167 133 F HN 0.079 nan 8.300 nan 0.000 0.597 134 W N 0.883 122.313 121.300 0.217 0.000 2.251 134 W HA 0.581 5.242 4.660 0.002 0.000 0.329 134 W C -0.146 176.615 176.519 0.405 0.000 1.234 134 W CA -1.672 55.738 57.345 0.109 0.000 1.228 134 W CB -0.252 28.991 29.460 -0.361 0.000 1.135 134 W HN 0.445 nan 8.180 nan 0.000 0.576 135 A N 2.629 125.835 122.820 0.644 0.000 2.401 135 A HA 0.555 4.876 4.320 0.001 0.000 0.310 135 A C -0.710 177.214 177.584 0.567 0.000 1.075 135 A CA -0.688 51.736 52.037 0.645 0.000 0.746 135 A CB 1.171 20.490 19.000 0.531 0.000 1.277 135 A HN 0.562 nan 8.150 nan 0.000 0.425 136 D N 0.727 121.422 120.400 0.492 0.000 2.163 136 D HA 0.544 5.185 4.640 0.001 0.000 0.248 136 D C 0.034 176.439 176.300 0.175 0.000 1.035 136 D CA -0.200 53.999 54.000 0.333 0.000 0.872 136 D CB 1.557 42.454 40.800 0.163 0.000 1.183 136 D HN 0.996 nan 8.370 nan 0.000 0.445 137 V N -1.273 118.760 119.914 0.197 0.000 3.165 137 V HA 0.579 4.699 4.120 0.001 0.000 0.309 137 V C -1.427 174.828 176.094 0.267 0.000 1.267 137 V CA -1.098 61.379 62.300 0.296 0.000 1.067 137 V CB 1.152 33.230 31.823 0.425 0.000 1.082 137 V HN 0.469 nan 8.190 nan 0.000 0.451 138 Y N 1.095 121.484 120.300 0.148 0.000 2.320 138 Y HA 0.506 5.057 4.550 0.002 0.000 0.324 138 Y C 2.093 178.077 175.900 0.140 0.000 1.190 138 Y CA 0.287 58.443 58.100 0.093 0.000 1.215 138 Y CB 1.812 40.302 38.460 0.050 0.000 1.221 138 Y HN 0.940 nan 8.280 nan 0.000 0.486 139 S N 1.125 116.944 115.700 0.199 0.000 2.407 139 S HA -0.258 4.213 4.470 0.001 0.000 0.235 139 S C 1.197 175.932 174.600 0.224 0.000 1.036 139 S CA 1.873 60.161 58.200 0.146 0.000 1.013 139 S CB -0.425 62.793 63.200 0.029 0.000 0.820 139 S HN 0.861 nan 8.310 nan 0.000 0.476 140 N N 1.028 119.848 118.700 0.199 0.000 2.280 140 N HA 0.068 4.809 4.740 0.001 0.000 0.192 140 N C -0.237 175.331 175.510 0.095 0.000 1.109 140 N CA -0.188 52.942 53.050 0.133 0.000 0.855 140 N CB -1.188 37.348 38.487 0.082 0.000 0.974 140 N HN 0.519 nan 8.380 nan 0.000 0.482 141 N N 0.918 119.689 118.700 0.120 0.000 2.353 141 N HA -0.033 4.708 4.740 0.001 0.000 0.248 141 N C -0.894 174.512 175.510 -0.173 0.000 1.240 141 N CA 0.287 53.272 53.050 -0.108 0.000 0.862 141 N CB 0.192 38.597 38.487 -0.136 0.000 1.086 141 N HN 0.190 nan 8.380 nan 0.000 0.453 142 N N 1.915 120.386 118.700 -0.382 0.000 2.457 142 N HA 0.379 5.120 4.740 0.001 0.000 0.250 142 N C -1.438 173.846 175.510 -0.378 0.000 0.982 142 N CA -0.111 52.833 53.050 -0.178 0.000 0.941 142 N CB 0.557 39.028 38.487 -0.025 0.000 1.120 142 N HN 0.312 nan 8.380 nan 0.000 0.505 143 F N -0.027 119.916 119.950 -0.012 0.000 2.675 143 F HA 0.479 5.007 4.527 0.002 0.000 0.324 143 F C 0.705 176.364 175.800 -0.236 0.000 1.106 143 F CA -1.231 56.568 58.000 -0.336 0.000 0.970 143 F CB 1.360 40.037 39.000 -0.537 0.000 1.385 143 F HN -0.053 nan 8.300 nan 0.000 0.489 144 K N 0.580 120.863 120.400 -0.195 0.000 2.336 144 K HA 0.230 4.551 4.320 0.001 0.000 0.262 144 K C -1.488 175.266 176.600 0.257 0.000 0.992 144 K CA 0.045 56.345 56.287 0.021 0.000 0.927 144 K CB 0.460 32.846 32.500 -0.190 0.000 0.956 144 K HN 0.531 nan 8.250 nan 0.000 0.495 145 Y N -1.975 118.379 120.300 0.090 0.000 2.615 145 Y HA 0.611 5.162 4.550 0.001 0.000 0.341 145 Y C -0.904 175.081 175.900 0.141 0.000 1.089 145 Y CA -1.493 56.700 58.100 0.154 0.000 1.049 145 Y CB 0.782 39.369 38.460 0.212 0.000 1.296 145 Y HN 0.279 nan 8.280 nan 0.000 0.470 146 I N 2.397 123.085 120.570 0.197 0.000 2.389 146 I HA 0.482 4.653 4.170 0.001 0.000 0.288 146 I C -0.827 175.461 176.117 0.285 0.000 0.999 146 I CA -0.564 60.814 61.300 0.131 0.000 1.129 146 I CB 1.288 39.308 38.000 0.035 0.000 1.288 146 I HN 0.673 nan 8.210 nan 0.000 0.444 147 c N 4.412 123.224 118.600 0.354 0.000 2.358 147 c HA 0.578 5.149 4.570 0.001 0.000 0.354 147 c C -0.054 174.359 174.090 0.539 0.000 1.183 147 c CA -0.563 56.030 56.329 0.440 0.000 2.150 147 c CB 1.288 44.103 42.510 0.509 0.000 2.361 147 c HN 0.762 nan 8.230 nan 0.000 0.535 148 Q N 1.266 121.333 119.800 0.446 0.000 2.365 148 Q HA 0.760 5.101 4.340 0.001 0.000 0.269 148 Q C -1.473 174.620 176.000 0.154 0.000 1.061 148 Q CA -0.606 55.357 55.803 0.268 0.000 0.816 148 Q CB 1.070 29.895 28.738 0.145 0.000 1.325 148 Q HN 0.637 nan 8.270 nan 0.000 0.446 149 L N 2.276 123.448 121.223 -0.086 0.000 2.453 149 L HA 0.377 4.717 4.340 0.001 0.000 0.261 149 L C -1.959 174.843 176.870 -0.112 0.000 1.179 149 L CA -2.156 52.547 54.840 -0.227 0.000 0.813 149 L CB 0.246 41.988 42.059 -0.528 0.000 1.110 149 L HN 0.544 nan 8.230 nan 0.000 0.466 150 P HA -0.114 nan 4.420 nan 0.000 0.261 150 P C -0.758 176.509 177.300 -0.054 0.000 1.173 150 P CA -0.130 62.964 63.100 -0.009 0.000 0.760 150 P CB 0.233 31.924 31.700 -0.016 0.000 0.783 151 C N 5.727 125.016 119.300 -0.017 0.000 2.303 151 C HA 0.559 5.020 4.460 0.001 0.000 0.341 151 C C 0.000 174.977 174.990 -0.021 0.000 1.244 151 C CA -0.002 58.994 59.018 -0.036 0.000 1.765 151 C CB -1.663 26.070 27.740 -0.012 0.000 2.379 151 C HN 0.503 nan 8.230 nan 0.000 0.530 152 V N 6.001 125.885 119.914 -0.051 0.000 2.971 152 V HA 0.748 4.869 4.120 0.001 0.000 0.309 152 V C -0.878 175.176 176.094 -0.067 0.000 1.130 152 V CA -0.454 61.804 62.300 -0.070 0.000 0.964 152 V CB 1.810 33.546 31.823 -0.146 0.000 1.029 152 V HN 0.971 nan 8.190 nan 0.000 0.427 153 H N 1.169 120.125 119.070 -0.190 0.000 2.928 153 H HA 0.601 5.158 4.556 0.002 0.000 0.371 153 H C -1.978 173.227 175.328 -0.204 0.000 1.186 153 H CA -0.879 55.032 56.048 -0.228 0.000 1.134 153 H CB 1.461 31.153 29.762 -0.115 0.000 1.824 153 H HN 0.623 nan 8.280 nan 0.000 0.554 154 Y N 1.348 121.630 120.300 -0.029 0.000 2.411 154 Y HA 0.206 4.756 4.550 0.001 0.000 0.333 154 Y C 0.995 176.866 175.900 -0.049 0.000 1.186 154 Y CA 0.094 58.153 58.100 -0.068 0.000 1.381 154 Y CB 0.940 39.392 38.460 -0.014 0.000 1.273 154 Y HN 0.607 nan 8.280 nan 0.000 0.546 155 T N 2.152 116.767 114.554 0.102 0.000 2.770 155 T HA 0.496 4.847 4.350 0.001 0.000 0.297 155 T C 0.076 174.816 174.700 0.066 0.000 0.997 155 T CA -0.804 61.335 62.100 0.065 0.000 0.949 155 T CB 0.146 69.011 68.868 -0.005 0.000 0.941 155 T HN 0.575 nan 8.240 nan 0.000 0.457 156 L N 1.726 122.988 121.223 0.066 0.000 2.984 156 L HA 0.295 4.636 4.340 0.001 0.000 0.246 156 L C 0.686 177.567 176.870 0.019 0.000 1.268 156 L CA -0.804 54.052 54.840 0.026 0.000 1.054 156 L CB -0.788 41.282 42.059 0.018 0.000 1.393 156 L HN 0.626 nan 8.230 nan 0.000 0.532 157 E N 0.000 120.214 120.200 0.024 0.000 2.725 157 E HA 0.000 4.351 4.350 0.001 0.000 0.291 157 E CA 0.000 56.416 56.400 0.027 0.000 0.976 157 E CB 0.000 29.715 29.700 0.024 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440