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 3alt_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 0.000 176.833 176.870 -0.061 0.000 1.165 2 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 3 T N 0.710 115.230 114.554 -0.057 0.000 2.823 3 T HA 0.701 5.052 4.350 0.001 0.000 0.279 3 T C -0.331 174.353 174.700 -0.026 0.000 0.998 3 T CA -0.721 61.348 62.100 -0.053 0.000 0.994 3 T CB 1.548 70.378 68.868 -0.063 0.000 0.960 3 T HN 0.553 nan 8.240 nan 0.000 0.448 4 S N 1.348 117.030 115.700 -0.030 0.000 2.457 4 S HA 0.661 5.132 4.470 0.001 0.000 0.289 4 S C -0.298 174.281 174.600 -0.034 0.000 1.163 4 S CA -0.821 57.367 58.200 -0.020 0.000 1.078 4 S CB 0.130 63.319 63.200 -0.019 0.000 0.987 4 S HN 0.757 nan 8.310 nan 0.000 0.482 5 c N 2.802 121.397 118.600 -0.009 0.000 2.848 5 c HA 0.748 5.318 4.570 0.001 0.000 0.317 5 c C -2.197 171.890 174.090 -0.005 0.000 1.260 5 c CA -1.298 55.017 56.329 -0.023 0.000 1.656 5 c CB 1.096 43.645 42.510 0.065 0.000 2.174 5 c HN 0.698 nan 8.230 nan 0.000 0.479 6 P HA 0.294 nan 4.420 nan 0.000 0.272 6 P C -2.657 174.738 177.300 0.157 0.000 1.240 6 P CA -0.776 62.328 63.100 0.008 0.000 0.791 6 P CB -0.473 31.163 31.700 -0.108 0.000 0.978 7 P HA -0.064 nan 4.420 nan 0.000 0.264 7 P C 0.253 177.674 177.300 0.202 0.000 1.179 7 P CA 0.497 63.682 63.100 0.142 0.000 0.763 7 P CB 0.104 31.867 31.700 0.104 0.000 0.806 8 L N -1.355 119.925 121.223 0.095 0.000 4.982 8 L HA -0.204 4.137 4.340 0.001 0.000 0.402 8 L C -0.091 176.692 176.870 -0.146 0.000 0.863 8 L CA 1.205 56.021 54.840 -0.040 0.000 1.876 8 L CB -2.311 39.691 42.059 -0.095 0.000 1.554 8 L HN 0.501 nan 8.230 nan 0.000 0.603 9 W N -0.516 120.746 121.300 -0.062 0.000 2.509 9 W HA 0.662 5.322 4.660 -0.000 0.000 0.351 9 W C 0.849 177.378 176.519 0.017 0.000 1.107 9 W CA -0.133 57.182 57.345 -0.050 0.000 1.264 9 W CB 1.348 30.765 29.460 -0.072 0.000 1.312 9 W HN -0.175 nan 8.180 nan 0.000 0.608 10 T N 0.803 115.564 114.554 0.345 0.000 2.881 10 T HA 0.634 4.984 4.350 0.001 0.000 0.290 10 T C -0.321 174.615 174.700 0.393 0.000 1.000 10 T CA -0.492 61.796 62.100 0.312 0.000 0.978 10 T CB 0.516 69.558 68.868 0.291 0.000 0.997 10 T HN 0.620 nan 8.240 nan 0.000 0.443 11 G N 2.578 111.524 108.800 0.243 0.000 2.389 11 G HA2 0.684 4.645 3.960 0.001 0.000 0.317 11 G HA3 0.684 4.645 3.960 0.001 0.000 0.317 11 G C -1.563 173.378 174.900 0.067 0.000 1.137 11 G CA -0.536 44.661 45.100 0.161 0.000 0.870 11 G HN 0.669 nan 8.290 nan 0.000 0.496 12 F N 1.881 121.744 119.950 -0.145 0.000 2.630 12 F HA 0.395 4.922 4.527 -0.000 0.000 0.325 12 F C 0.391 176.119 175.800 -0.121 0.000 1.184 12 F CA -0.782 56.999 58.000 -0.365 0.000 1.011 12 F CB 1.423 39.795 39.000 -1.047 0.000 1.268 12 F HN 0.602 nan 8.300 nan 0.000 0.480 13 N N 4.239 122.553 118.700 -0.644 0.000 2.747 13 N HA -0.195 4.546 4.740 0.001 0.000 0.249 13 N C 0.749 176.142 175.510 -0.195 0.000 1.107 13 N CA 1.291 54.041 53.050 -0.500 0.000 0.707 13 N CB -0.868 37.279 38.487 -0.566 0.000 1.054 13 N HN 1.664 nan 8.380 nan 0.000 0.555 14 G N -0.675 108.036 108.800 -0.148 0.000 2.143 14 G HA2 -0.299 3.662 3.960 0.001 0.000 0.249 14 G HA3 -0.299 3.662 3.960 0.001 0.000 0.249 14 G C -0.082 174.762 174.900 -0.092 0.000 0.981 14 G CA 0.922 45.961 45.100 -0.101 0.000 0.665 14 G HN 0.528 nan 8.290 nan 0.000 0.528 15 K N -0.784 119.572 120.400 -0.074 0.000 2.318 15 K HA 0.671 4.992 4.320 0.001 0.000 0.249 15 K C -0.416 176.026 176.600 -0.263 0.000 0.942 15 K CA -0.678 55.486 56.287 -0.206 0.000 0.808 15 K CB 2.036 34.389 32.500 -0.245 0.000 1.189 15 K HN 0.135 nan 8.250 nan 0.000 0.428 16 c N 2.438 120.797 118.600 -0.402 0.000 2.351 16 c HA 0.616 5.187 4.570 0.001 0.000 0.326 16 c C -0.809 173.164 174.090 -0.194 0.000 1.272 16 c CA -0.817 55.405 56.329 -0.178 0.000 1.650 16 c CB -0.730 41.666 42.510 -0.190 0.000 2.257 16 c HN 0.628 nan 8.230 nan 0.000 0.505 17 F N 1.554 121.792 119.950 0.479 0.000 2.593 17 F HA 0.787 5.314 4.527 0.000 0.000 0.320 17 F C 0.200 176.100 175.800 0.168 0.000 1.060 17 F CA -0.872 57.383 58.000 0.424 0.000 0.940 17 F CB 1.402 40.575 39.000 0.288 0.000 1.268 17 F HN 0.423 nan 8.300 nan 0.000 0.475 18 R N 1.591 122.059 120.500 -0.052 0.000 2.561 18 R HA 0.587 4.927 4.340 0.001 0.000 0.266 18 R C -2.327 173.619 176.300 -0.590 0.000 1.091 18 R CA -0.891 54.793 56.100 -0.693 0.000 0.927 18 R CB 1.891 31.089 30.300 -1.837 0.000 1.240 18 R HN 0.679 nan 8.270 nan 0.000 0.449 19 L N 4.566 125.407 121.223 -0.637 0.000 2.276 19 L HA 0.524 4.865 4.340 0.001 0.000 0.286 19 L C -1.603 174.740 176.870 -0.879 0.000 1.061 19 L CA 0.254 54.737 54.840 -0.594 0.000 0.807 19 L CB 0.669 42.433 42.059 -0.492 0.000 1.177 19 L HN 0.509 nan 8.230 nan 0.000 0.429 20 F N 4.022 123.551 119.950 -0.702 0.000 2.450 20 F HA 0.397 4.925 4.527 0.003 0.000 0.332 20 F C 1.363 176.810 175.800 -0.588 0.000 1.093 20 F CA -0.345 57.264 58.000 -0.652 0.000 1.003 20 F CB 1.199 39.698 39.000 -0.835 0.000 1.151 20 F HN 0.547 nan 8.300 nan 0.000 0.474 21 H N 0.462 119.499 119.070 -0.054 0.000 2.562 21 H HA 0.038 4.595 4.556 0.001 0.000 0.267 21 H C 0.125 175.515 175.328 0.104 0.000 0.959 21 H CA 0.152 56.191 56.048 -0.016 0.000 1.204 21 H CB 0.204 29.963 29.762 -0.004 0.000 1.430 21 H HN 0.489 nan 8.280 nan 0.000 0.545 22 N N 1.641 120.504 118.700 0.272 0.000 2.530 22 N HA -0.064 4.677 4.740 0.001 0.000 0.273 22 N C -0.688 175.063 175.510 0.400 0.000 1.173 22 N CA -0.156 53.111 53.050 0.362 0.000 0.967 22 N CB 0.559 39.226 38.487 0.301 0.000 1.109 22 N HN 0.098 nan 8.380 nan 0.000 0.453 23 H N 0.985 120.201 119.070 0.244 0.000 2.690 23 H HA 0.466 5.023 4.556 0.001 0.000 0.314 23 H C -0.115 175.348 175.328 0.224 0.000 1.069 23 H CA -0.256 55.951 56.048 0.265 0.000 1.436 23 H CB 0.620 30.508 29.762 0.209 0.000 1.462 23 H HN 0.383 nan 8.280 nan 0.000 0.511 24 L N 2.574 123.986 121.223 0.315 0.000 2.393 24 L HA 0.329 4.670 4.340 0.001 0.000 0.260 24 L C 0.460 177.438 176.870 0.180 0.000 1.002 24 L CA -1.143 53.790 54.840 0.155 0.000 0.818 24 L CB 2.041 44.084 42.059 -0.028 0.000 1.369 24 L HN 0.769 nan 8.230 nan 0.000 0.412 25 N N 0.008 118.765 118.700 0.094 0.000 2.288 25 N HA -0.003 4.737 4.740 0.001 0.000 0.237 25 N C 0.757 176.230 175.510 -0.061 0.000 1.311 25 N CA -0.478 52.633 53.050 0.100 0.000 0.909 25 N CB 1.010 39.529 38.487 0.054 0.000 1.167 25 N HN 0.593 nan 8.380 nan 0.000 0.476 26 F N 0.465 120.207 119.950 -0.347 0.000 2.095 26 F HA -0.199 4.329 4.527 0.001 0.000 0.298 26 F C 1.703 177.292 175.800 -0.351 0.000 1.104 26 F CA 1.703 59.303 58.000 -0.667 0.000 1.232 26 F CB -0.156 38.455 39.000 -0.649 0.000 0.987 26 F HN 0.504 nan 8.300 nan 0.000 0.475 27 D N -0.094 120.254 120.400 -0.087 0.000 2.117 27 D HA -0.163 4.478 4.640 0.001 0.000 0.198 27 D C 1.843 178.021 176.300 -0.202 0.000 0.982 27 D CA 1.522 55.456 54.000 -0.110 0.000 0.828 27 D CB -0.653 40.142 40.800 -0.010 0.000 0.967 27 D HN 0.447 nan 8.370 nan 0.000 0.464 28 N N 0.230 118.819 118.700 -0.185 0.000 2.244 28 N HA -0.057 4.683 4.740 0.001 0.000 0.183 28 N C 1.702 177.015 175.510 -0.329 0.000 1.016 28 N CA 0.859 53.792 53.050 -0.194 0.000 0.866 28 N CB 0.110 38.524 38.487 -0.121 0.000 0.980 28 N HN 0.078 nan 8.380 nan 0.000 0.430 29 A N 1.300 123.834 122.820 -0.475 0.000 1.841 29 A HA -0.176 4.145 4.320 0.001 0.000 0.214 29 A C 2.107 179.324 177.584 -0.611 0.000 1.195 29 A CA 1.461 53.022 52.037 -0.794 0.000 0.611 29 A CB -0.653 17.881 19.000 -0.776 0.000 0.835 29 A HN 0.235 nan 8.150 nan 0.000 0.443 30 E N 0.691 120.560 120.200 -0.551 0.000 2.097 30 E HA -0.230 4.121 4.350 0.001 0.000 0.196 30 E C 1.942 178.416 176.600 -0.210 0.000 1.000 30 E CA 1.888 58.081 56.400 -0.344 0.000 0.804 30 E CB -0.402 29.076 29.700 -0.371 0.000 0.740 30 E HN 0.617 nan 8.360 nan 0.000 0.454 31 N N -0.514 118.052 118.700 -0.223 0.000 2.069 31 N HA -0.210 4.531 4.740 0.001 0.000 0.191 31 N C 1.717 177.118 175.510 -0.182 0.000 1.031 31 N CA 1.520 54.468 53.050 -0.169 0.000 0.852 31 N CB -0.255 38.142 38.487 -0.150 0.000 1.018 31 N HN 0.311 nan 8.380 nan 0.000 0.423 32 A N 0.931 123.616 122.820 -0.224 0.000 1.892 32 A HA -0.193 4.128 4.320 0.001 0.000 0.218 32 A C 2.734 180.239 177.584 -0.132 0.000 1.188 32 A CA 1.629 53.538 52.037 -0.212 0.000 0.631 32 A CB -1.077 17.776 19.000 -0.245 0.000 0.822 32 A HN 0.559 nan 8.150 nan 0.000 0.447 33 c N -0.937 117.660 118.600 -0.006 0.000 2.422 33 c HA -0.060 4.510 4.570 0.001 0.000 0.279 33 c C 2.571 176.734 174.090 0.122 0.000 1.305 33 c CA 0.917 57.387 56.329 0.235 0.000 1.757 33 c CB -1.480 41.176 42.510 0.244 0.000 1.962 33 c HN 0.553 nan 8.230 nan 0.000 0.499 34 R N 0.724 121.183 120.500 -0.068 0.000 2.339 34 R HA -0.052 4.289 4.340 0.001 0.000 0.199 34 R C 1.832 178.023 176.300 -0.181 0.000 1.018 34 R CA 0.505 56.521 56.100 -0.140 0.000 1.036 34 R CB -0.136 30.074 30.300 -0.151 0.000 0.899 34 R HN 0.605 nan 8.270 nan 0.000 0.473 35 Q N -0.353 119.263 119.800 -0.306 0.000 2.432 35 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 35 Q C -0.347 175.323 176.000 -0.550 0.000 0.945 35 Q CA 0.692 56.219 55.803 -0.461 0.000 0.924 35 Q CB 0.298 28.660 28.738 -0.627 0.000 1.016 35 Q HN 0.160 nan 8.270 nan 0.000 0.503 36 F N -0.012 119.942 119.950 0.006 0.000 2.415 36 F HA 0.621 5.150 4.527 0.002 0.000 0.348 36 F C 1.030 176.787 175.800 -0.072 0.000 1.119 36 F CA -0.822 57.179 58.000 0.001 0.000 1.069 36 F CB 1.513 40.559 39.000 0.077 0.000 1.124 36 F HN -0.183 nan 8.300 nan 0.000 0.472 37 G N 2.539 111.379 108.800 0.066 0.000 3.140 37 G HA2 0.677 4.638 3.960 0.001 0.000 0.271 37 G HA3 0.677 4.638 3.960 0.001 0.000 0.271 37 G C -2.086 172.788 174.900 -0.044 0.000 1.370 37 G CA -0.762 44.329 45.100 -0.015 0.000 1.014 37 G HN 0.534 nan 8.290 nan 0.000 0.541 38 L N 0.010 121.199 121.223 -0.056 0.000 2.386 38 L HA 0.821 5.162 4.340 0.001 0.000 0.271 38 L C -0.722 176.118 176.870 -0.049 0.000 0.993 38 L CA -0.734 54.067 54.840 -0.065 0.000 0.819 38 L CB 1.451 43.462 42.059 -0.079 0.000 1.294 38 L HN 0.873 nan 8.230 nan 0.000 0.414 39 A N 2.434 125.228 122.820 -0.043 0.000 2.520 39 A HA 0.610 4.931 4.320 0.001 0.000 0.298 39 A C -0.341 177.228 177.584 -0.025 0.000 1.051 39 A CA -0.265 51.753 52.037 -0.031 0.000 0.690 39 A CB 1.688 20.674 19.000 -0.024 0.000 1.281 39 A HN 0.809 nan 8.150 nan 0.000 0.402 40 S N 0.124 115.813 115.700 -0.019 0.000 2.573 40 S HA 0.128 4.599 4.470 0.001 0.000 0.277 40 S C 1.160 175.755 174.600 -0.008 0.000 1.346 40 S CA 0.245 58.439 58.200 -0.011 0.000 1.034 40 S CB 0.192 63.387 63.200 -0.008 0.000 0.879 40 S HN 0.993 nan 8.310 nan 0.000 0.528 41 C N 2.000 121.299 119.300 -0.003 0.000 2.437 41 C HA 0.021 4.482 4.460 0.001 0.000 0.283 41 C C 2.688 177.677 174.990 -0.002 0.000 1.424 41 C CA 0.565 59.581 59.018 -0.002 0.000 1.782 41 C CB -2.085 25.656 27.740 0.002 0.000 1.833 41 C HN 0.992 nan 8.230 nan 0.000 0.532 42 S N -0.341 115.358 115.700 -0.003 0.000 2.575 42 S HA 0.426 4.897 4.470 0.001 0.000 0.215 42 S C 1.382 175.979 174.600 -0.005 0.000 0.966 42 S CA 0.812 59.010 58.200 -0.003 0.000 0.911 42 S CB -0.062 63.136 63.200 -0.003 0.000 0.780 42 S HN 0.930 nan 8.310 nan 0.000 0.514 43 G N 1.219 110.015 108.800 -0.007 0.000 2.278 43 G HA2 -0.173 3.788 3.960 0.001 0.000 0.210 43 G HA3 -0.173 3.788 3.960 0.001 0.000 0.210 43 G C -0.622 174.271 174.900 -0.011 0.000 1.000 43 G CA -0.227 44.868 45.100 -0.008 0.000 0.635 43 G HN 0.535 nan 8.290 nan 0.000 0.495 44 D N 1.725 122.118 120.400 -0.011 0.000 2.383 44 D HA 0.438 5.079 4.640 0.001 0.000 0.252 44 D C 0.594 176.884 176.300 -0.018 0.000 1.166 44 D CA 0.142 54.134 54.000 -0.013 0.000 0.879 44 D CB 1.434 42.227 40.800 -0.012 0.000 1.164 44 D HN 0.596 nan 8.370 nan 0.000 0.462 45 E N 2.191 122.379 120.200 -0.020 0.000 2.299 45 E HA 0.053 4.404 4.350 0.001 0.000 0.272 45 E C 0.082 176.666 176.600 -0.027 0.000 1.043 45 E CA -0.028 56.357 56.400 -0.026 0.000 0.895 45 E CB 0.413 30.095 29.700 -0.030 0.000 1.011 45 E HN 0.457 nan 8.360 nan 0.000 0.432 46 L N 3.251 124.455 121.223 -0.032 0.000 2.425 46 L HA 0.463 4.803 4.340 0.001 0.000 0.215 46 L C 0.701 177.551 176.870 -0.033 0.000 1.065 46 L CA 0.450 55.271 54.840 -0.032 0.000 0.842 46 L CB 0.083 42.119 42.059 -0.038 0.000 1.033 46 L HN 0.622 nan 8.230 nan 0.000 0.474 47 A N -1.030 121.766 122.820 -0.041 0.000 2.581 47 A HA 0.751 5.071 4.320 0.001 0.000 0.290 47 A C -0.991 176.554 177.584 -0.064 0.000 1.119 47 A CA -0.400 51.612 52.037 -0.041 0.000 0.670 47 A CB 1.264 20.244 19.000 -0.033 0.000 1.280 47 A HN -0.078 nan 8.150 nan 0.000 0.425 48 T N 0.113 114.608 114.554 -0.099 0.000 2.907 48 T HA 0.665 5.016 4.350 0.001 0.000 0.292 48 T C 0.688 175.246 174.700 -0.238 0.000 1.043 48 T CA 0.079 62.080 62.100 -0.166 0.000 1.003 48 T CB 1.659 70.381 68.868 -0.243 0.000 1.084 48 T HN 1.369 nan 8.240 nan 0.000 0.483 49 G N 0.504 109.217 108.800 -0.144 0.000 2.583 49 G HA2 0.462 4.423 3.960 0.001 0.000 0.275 49 G HA3 0.462 4.423 3.960 0.001 0.000 0.275 49 G C -0.849 173.905 174.900 -0.243 0.000 1.342 49 G CA -0.016 45.054 45.100 -0.050 0.000 1.030 49 G HN 0.769 nan 8.290 nan 0.000 0.520 50 H N -1.714 117.441 119.070 0.142 0.000 3.041 50 H HA 0.063 4.620 4.556 0.001 0.000 0.293 50 H C -0.330 175.085 175.328 0.146 0.000 1.166 50 H CA -0.743 55.369 56.048 0.106 0.000 1.529 50 H CB 0.368 30.185 29.762 0.091 0.000 2.050 50 H HN 0.410 nan 8.280 nan 0.000 0.505 51 L N 1.740 123.105 121.223 0.237 0.000 2.693 51 L HA -0.024 4.316 4.340 0.001 0.000 0.292 51 L C 1.207 178.210 176.870 0.221 0.000 1.243 51 L CA 0.379 55.347 54.840 0.213 0.000 0.903 51 L CB 0.009 42.125 42.059 0.094 0.000 1.160 51 L HN 0.713 nan 8.230 nan 0.000 0.496 52 A N 3.712 126.677 122.820 0.242 0.000 2.587 52 A HA 0.256 4.577 4.320 0.001 0.000 0.235 52 A C 0.542 178.059 177.584 -0.112 0.000 1.044 52 A CA 0.267 52.420 52.037 0.193 0.000 0.754 52 A CB 0.007 19.177 19.000 0.283 0.000 0.968 52 A HN 0.795 nan 8.150 nan 0.000 0.509 53 S N 1.358 116.817 115.700 -0.401 0.000 2.621 53 S HA 0.825 5.296 4.470 0.001 0.000 0.302 53 S C -0.521 173.515 174.600 -0.940 0.000 1.093 53 S CA -0.691 56.643 58.200 -1.443 0.000 1.017 53 S CB 1.238 63.493 63.200 -1.575 0.000 1.077 53 S HN 0.574 nan 8.310 nan 0.000 0.517 54 I N 1.403 121.275 120.570 -1.164 0.000 2.499 54 I HA 0.352 4.522 4.170 0.001 0.000 0.288 54 I C -0.734 175.198 176.117 -0.309 0.000 1.048 54 I CA -0.542 60.539 61.300 -0.365 0.000 1.062 54 I CB 2.001 40.083 38.000 0.137 0.000 1.238 54 I HN 0.859 nan 8.210 nan 0.000 0.426 55 H N 2.850 121.987 119.070 0.112 0.000 2.916 55 H HA 0.315 4.872 4.556 0.001 0.000 0.262 55 H C -0.298 175.033 175.328 0.004 0.000 1.178 55 H CA -0.174 55.964 56.048 0.150 0.000 1.090 55 H CB 0.770 30.591 29.762 0.099 0.000 1.657 55 H HN 0.596 nan 8.280 nan 0.000 0.601 56 S N -1.256 114.297 115.700 -0.246 0.000 2.578 56 S HA 0.496 4.966 4.470 0.001 0.000 0.272 56 S C 0.813 174.961 174.600 -0.752 0.000 1.145 56 S CA -0.448 57.496 58.200 -0.427 0.000 0.835 56 S CB 1.072 64.225 63.200 -0.078 0.000 1.104 56 S HN 0.075 nan 8.310 nan 0.000 0.458 57 A N 0.833 123.301 122.820 -0.586 0.000 2.024 57 A HA -0.029 4.292 4.320 0.001 0.000 0.220 57 A C 1.691 179.205 177.584 -0.117 0.000 1.164 57 A CA 2.090 53.964 52.037 -0.271 0.000 0.643 57 A CB -0.995 18.007 19.000 0.003 0.000 0.806 57 A HN 0.865 nan 8.150 nan 0.000 0.451 58 E N -0.305 119.862 120.200 -0.054 0.000 2.072 58 E HA -0.043 4.308 4.350 0.001 0.000 0.190 58 E C 2.271 178.843 176.600 -0.046 0.000 0.982 58 E CA 1.178 57.613 56.400 0.058 0.000 0.803 58 E CB -0.327 29.510 29.700 0.228 0.000 0.755 58 E HN 0.476 nan 8.360 nan 0.000 0.453 59 S N 0.592 116.299 115.700 0.011 0.000 2.383 59 S HA -0.242 4.229 4.470 0.001 0.000 0.229 59 S C 1.976 176.468 174.600 -0.180 0.000 1.030 59 S CA 1.598 59.747 58.200 -0.084 0.000 1.002 59 S CB -0.195 63.043 63.200 0.064 0.000 0.829 59 S HN 0.225 nan 8.310 nan 0.000 0.467 60 Q N 1.547 121.268 119.800 -0.132 0.000 2.096 60 Q HA 0.169 4.509 4.340 0.001 0.000 0.197 60 Q C 1.998 177.891 176.000 -0.180 0.000 0.964 60 Q CA 1.623 57.387 55.803 -0.065 0.000 0.838 60 Q CB -0.653 28.143 28.738 0.095 0.000 0.906 60 Q HN 0.402 nan 8.270 nan 0.000 0.444 61 A N -0.120 122.597 122.820 -0.172 0.000 1.933 61 A HA -0.104 4.217 4.320 0.001 0.000 0.218 61 A C 2.012 179.453 177.584 -0.239 0.000 1.175 61 A CA 1.274 53.198 52.037 -0.187 0.000 0.628 61 A CB -0.989 17.950 19.000 -0.102 0.000 0.814 61 A HN 0.625 nan 8.150 nan 0.000 0.444 62 F N 0.456 120.119 119.950 -0.478 0.000 2.113 62 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 62 F C 1.808 177.329 175.800 -0.465 0.000 1.103 62 F CA 1.684 59.331 58.000 -0.589 0.000 1.248 62 F CB -0.176 38.101 39.000 -1.205 0.000 0.999 62 F HN 0.126 nan 8.300 nan 0.000 0.475 63 L N -0.072 120.708 121.223 -0.737 0.000 2.093 63 L HA -0.190 4.150 4.340 0.001 0.000 0.208 63 L C 2.365 178.925 176.870 -0.517 0.000 1.085 63 L CA 1.626 56.020 54.840 -0.743 0.000 0.755 63 L CB -1.127 40.644 42.059 -0.480 0.000 0.904 63 L HN 0.188 nan 8.230 nan 0.000 0.435 64 T N -0.957 113.365 114.554 -0.387 0.000 2.708 64 T HA -0.260 4.090 4.350 0.001 0.000 0.266 64 T C 1.782 176.299 174.700 -0.306 0.000 1.037 64 T CA 1.552 63.466 62.100 -0.311 0.000 1.146 64 T CB -0.146 68.538 68.868 -0.307 0.000 0.865 64 T HN 0.348 nan 8.240 nan 0.000 0.435 65 E N 0.223 120.223 120.200 -0.335 0.000 2.153 65 E HA -0.102 4.249 4.350 0.001 0.000 0.194 65 E C 2.061 178.476 176.600 -0.309 0.000 0.988 65 E CA 0.543 56.780 56.400 -0.272 0.000 0.811 65 E CB -0.125 29.445 29.700 -0.217 0.000 0.746 65 E HN 0.288 nan 8.360 nan 0.000 0.466 66 L N -0.073 120.864 121.223 -0.478 0.000 2.056 66 L HA -0.116 4.225 4.340 0.001 0.000 0.207 66 L C 2.076 178.756 176.870 -0.318 0.000 1.078 66 L CA 1.265 55.831 54.840 -0.457 0.000 0.749 66 L CB -0.278 41.354 42.059 -0.711 0.000 0.901 66 L HN -0.009 nan 8.230 nan 0.000 0.433 67 V N -0.183 119.545 119.914 -0.309 0.000 2.307 67 V HA -0.262 3.858 4.120 0.001 0.000 0.245 67 V C 2.585 178.575 176.094 -0.174 0.000 1.045 67 V CA 2.057 64.218 62.300 -0.232 0.000 1.024 67 V CB -0.657 31.037 31.823 -0.214 0.000 0.651 67 V HN 0.439 nan 8.190 nan 0.000 0.449 68 K N 0.413 120.712 120.400 -0.168 0.000 2.057 68 K HA -0.154 4.166 4.320 0.001 0.000 0.206 68 K C 2.268 178.807 176.600 -0.102 0.000 1.050 68 K CA 1.907 58.121 56.287 -0.122 0.000 0.935 68 K CB -0.514 31.916 32.500 -0.117 0.000 0.715 68 K HN 0.699 nan 8.250 nan 0.000 0.439 69 T N -1.581 112.903 114.554 -0.116 0.000 2.915 69 T HA -0.032 4.318 4.350 0.001 0.000 0.269 69 T C 1.956 176.612 174.700 -0.072 0.000 1.071 69 T CA 1.415 63.463 62.100 -0.088 0.000 1.132 69 T CB -0.038 68.777 68.868 -0.089 0.000 0.878 69 T HN -0.065 nan 8.240 nan 0.000 0.479 70 S N 0.629 116.278 115.700 -0.085 0.000 2.478 70 S HA 0.321 4.791 4.470 0.001 0.000 0.222 70 S C 0.450 175.055 174.600 0.008 0.000 1.008 70 S CA 0.049 58.224 58.200 -0.041 0.000 0.928 70 S CB 0.028 63.186 63.200 -0.069 0.000 0.781 70 S HN 0.278 nan 8.310 nan 0.000 0.518 71 L N 1.837 123.044 121.223 -0.026 0.000 2.913 71 L HA 0.351 4.692 4.340 0.001 0.000 0.283 71 L C -1.890 174.968 176.870 -0.020 0.000 1.336 71 L CA -1.598 53.239 54.840 -0.006 0.000 0.815 71 L CB 0.968 43.006 42.059 -0.035 0.000 1.188 71 L HN -0.024 nan 8.230 nan 0.000 0.551 72 P HA -0.085 nan 4.420 nan 0.000 0.219 72 P C 0.522 177.812 177.300 -0.016 0.000 1.150 72 P CA 1.062 64.147 63.100 -0.026 0.000 0.814 72 P CB 0.583 32.267 31.700 -0.026 0.000 0.787 73 D N -0.681 119.715 120.400 -0.007 0.000 2.355 73 D HA 0.064 4.704 4.640 0.001 0.000 0.218 73 D C 1.840 178.142 176.300 0.005 0.000 1.004 73 D CA 0.492 54.492 54.000 -0.001 0.000 0.880 73 D CB -0.082 40.719 40.800 0.001 0.000 0.911 73 D HN 0.260 nan 8.370 nan 0.000 0.528 74 L N 0.288 121.514 121.223 0.005 0.000 2.513 74 L HA 0.089 4.429 4.340 0.001 0.000 0.222 74 L C 0.435 177.307 176.870 0.003 0.000 1.096 74 L CA -0.129 54.718 54.840 0.011 0.000 0.857 74 L CB 0.293 42.363 42.059 0.018 0.000 1.026 74 L HN -0.106 nan 8.230 nan 0.000 0.469 75 I N 2.153 122.719 120.570 -0.008 0.000 2.872 75 I HA -0.068 4.102 4.170 0.001 0.000 0.287 75 I C 1.156 177.275 176.117 0.002 0.000 1.197 75 I CA 0.799 62.093 61.300 -0.010 0.000 1.390 75 I CB -0.764 37.223 38.000 -0.022 0.000 1.400 75 I HN 0.211 nan 8.210 nan 0.000 0.544 76 T N 2.207 116.769 114.554 0.013 0.000 2.888 76 T HA 0.552 4.902 4.350 0.001 0.000 0.283 76 T C 1.107 175.818 174.700 0.019 0.000 1.013 76 T CA -0.134 61.979 62.100 0.022 0.000 0.938 76 T CB 1.502 70.393 68.868 0.039 0.000 1.298 76 T HN 0.603 nan 8.240 nan 0.000 0.580 77 G N -1.392 107.421 108.800 0.022 0.000 3.141 77 G HA2 0.494 4.455 3.960 0.001 0.000 0.218 77 G HA3 0.494 4.455 3.960 0.001 0.000 0.218 77 G C 0.598 175.512 174.900 0.024 0.000 1.170 77 G CA 0.084 45.195 45.100 0.019 0.000 0.769 77 G HN 0.991 nan 8.290 nan 0.000 0.546 78 G N -0.270 108.548 108.800 0.031 0.000 3.392 78 G HA2 0.391 4.352 3.960 0.001 0.000 0.188 78 G HA3 0.391 4.352 3.960 0.001 0.000 0.188 78 G C 0.566 175.466 174.900 0.001 0.000 1.485 78 G CA -0.453 44.652 45.100 0.007 0.000 0.943 78 G HN 0.224 nan 8.290 nan 0.000 0.627 79 W N 0.814 122.145 121.300 0.053 0.000 2.630 79 W HA 0.567 5.228 4.660 0.001 0.000 0.271 79 W C 1.694 178.220 176.519 0.011 0.000 1.244 79 W CA 0.328 57.722 57.345 0.082 0.000 1.353 79 W CB -0.283 29.218 29.460 0.069 0.000 1.080 79 W HN 0.422 nan 8.180 nan 0.000 0.594 80 A N 3.168 126.115 122.820 0.213 0.000 2.498 80 A HA 0.260 4.580 4.320 0.001 0.000 0.239 80 A C -2.249 175.351 177.584 0.026 0.000 1.068 80 A CA -0.871 51.207 52.037 0.068 0.000 0.766 80 A CB -0.590 18.447 19.000 0.061 0.000 1.003 80 A HN -0.124 nan 8.150 nan 0.000 0.497 81 P HA 0.265 nan 4.420 nan 0.000 0.285 81 P C -1.008 176.183 177.300 -0.183 0.000 1.259 81 P CA -0.242 62.794 63.100 -0.107 0.000 0.794 81 P CB 0.831 32.471 31.700 -0.100 0.000 0.940 82 Q N 1.021 120.582 119.800 -0.398 0.000 2.230 82 Q HA 0.600 4.940 4.340 0.001 0.000 0.253 82 Q C -0.745 174.820 176.000 -0.725 0.000 0.919 82 Q CA -0.950 54.516 55.803 -0.561 0.000 0.908 82 Q CB 1.608 29.845 28.738 -0.835 0.000 1.245 82 Q HN 0.204 nan 8.270 nan 0.000 0.437 83 V N 2.473 122.154 119.914 -0.388 0.000 2.612 83 V HA 0.196 4.316 4.120 0.001 0.000 0.301 83 V C -1.147 174.959 176.094 0.019 0.000 1.059 83 V CA -0.951 61.234 62.300 -0.192 0.000 0.886 83 V CB 1.106 32.844 31.823 -0.141 0.000 1.007 83 V HN 0.649 nan 8.190 nan 0.000 0.426 84 Y N 5.193 125.642 120.300 0.248 0.000 2.597 84 Y HA 0.425 4.976 4.550 0.001 0.000 0.336 84 Y C 0.687 176.711 175.900 0.207 0.000 1.216 84 Y CA 0.009 58.287 58.100 0.297 0.000 1.463 84 Y CB 0.535 39.196 38.460 0.335 0.000 1.303 84 Y HN 0.616 nan 8.280 nan 0.000 0.576 85 I N -1.668 119.153 120.570 0.418 0.000 3.206 85 I HA 0.690 4.861 4.170 0.001 0.000 0.313 85 I C 0.945 177.302 176.117 0.400 0.000 1.103 85 I CA -1.328 60.141 61.300 0.282 0.000 0.985 85 I CB 2.057 40.117 38.000 0.101 0.000 1.240 85 I HN 0.550 nan 8.210 nan 0.000 0.464 86 G N 1.949 111.011 108.800 0.436 0.000 3.295 86 G HA2 0.156 4.117 3.960 0.001 0.000 0.231 86 G HA3 0.156 4.117 3.960 0.001 0.000 0.231 86 G C 0.224 175.445 174.900 0.534 0.000 1.277 86 G CA -0.127 45.289 45.100 0.527 0.000 1.013 86 G HN 0.521 nan 8.290 nan 0.000 0.509 87 M N 0.784 120.504 119.600 0.201 0.000 2.162 87 M HA 0.481 4.962 4.480 0.001 0.000 0.356 87 M C -0.362 175.819 176.300 -0.198 0.000 1.303 87 M CA -0.384 54.704 55.300 -0.353 0.000 1.116 87 M CB 0.578 32.766 32.600 -0.687 0.000 1.632 87 M HN -0.110 nan 8.290 nan 0.000 0.469 88 K N 3.981 124.250 120.400 -0.218 0.000 2.274 88 K HA 0.619 4.939 4.320 0.001 0.000 0.262 88 K C -1.482 175.034 176.600 -0.139 0.000 0.961 88 K CA -0.707 55.453 56.287 -0.211 0.000 0.833 88 K CB 1.782 34.193 32.500 -0.149 0.000 1.102 88 K HN 0.546 nan 8.250 nan 0.000 0.436 89 V N 3.054 122.891 119.914 -0.127 0.000 2.370 89 V HA 0.363 4.484 4.120 0.001 0.000 0.279 89 V C 0.820 176.841 176.094 -0.120 0.000 1.029 89 V CA -0.495 61.739 62.300 -0.109 0.000 0.870 89 V CB 1.170 32.909 31.823 -0.139 0.000 0.984 89 V HN 0.985 nan 8.190 nan 0.000 0.451 90 G N 2.958 111.703 108.800 -0.093 0.000 2.928 90 G HA2 0.173 4.134 3.960 0.001 0.000 0.163 90 G HA3 0.173 4.134 3.960 0.001 0.000 0.163 90 G C 1.153 176.009 174.900 -0.073 0.000 1.573 90 G CA 0.431 45.485 45.100 -0.076 0.000 1.084 90 G HN 0.598 nan 8.290 nan 0.000 0.569 91 S N -0.438 115.229 115.700 -0.054 0.000 2.447 91 S HA 0.067 4.538 4.470 0.001 0.000 0.233 91 S C 1.081 175.649 174.600 -0.053 0.000 1.006 91 S CA 1.360 59.531 58.200 -0.048 0.000 0.957 91 S CB -0.310 62.870 63.200 -0.034 0.000 0.773 91 S HN 0.921 nan 8.310 nan 0.000 0.507 92 T N -0.896 113.623 114.554 -0.058 0.000 2.901 92 T HA 0.437 4.788 4.350 0.001 0.000 0.293 92 T C 0.329 174.977 174.700 -0.086 0.000 1.084 92 T CA -0.940 61.121 62.100 -0.065 0.000 1.008 92 T CB 1.075 69.914 68.868 -0.048 0.000 1.170 92 T HN -0.209 nan 8.240 nan 0.000 0.509 93 N N 1.089 119.726 118.700 -0.105 0.000 2.223 93 N HA -0.099 4.641 4.740 0.001 0.000 0.185 93 N C 2.093 177.539 175.510 -0.106 0.000 1.016 93 N CA 1.591 54.554 53.050 -0.145 0.000 0.863 93 N CB -0.495 37.885 38.487 -0.179 0.000 0.983 93 N HN 0.811 nan 8.380 nan 0.000 0.429 94 S N -0.191 115.469 115.700 -0.066 0.000 2.481 94 S HA -0.032 4.439 4.470 0.001 0.000 0.231 94 S C 0.213 174.802 174.600 -0.019 0.000 0.996 94 S CA 0.336 58.517 58.200 -0.032 0.000 0.942 94 S CB -0.101 63.087 63.200 -0.019 0.000 0.768 94 S HN 0.033 nan 8.310 nan 0.000 0.520 95 D N 2.844 123.224 120.400 -0.033 0.000 2.470 95 D HA 0.278 4.918 4.640 0.001 0.000 0.226 95 D C -0.407 175.871 176.300 -0.037 0.000 1.196 95 D CA 0.370 54.353 54.000 -0.028 0.000 0.979 95 D CB 0.179 40.959 40.800 -0.034 0.000 1.059 95 D HN 0.562 nan 8.370 nan 0.000 0.515 96 Q N 0.787 120.573 119.800 -0.023 0.000 2.331 96 Q HA 0.486 4.827 4.340 0.001 0.000 0.267 96 Q C -0.046 175.895 176.000 -0.100 0.000 1.006 96 Q CA -0.648 55.124 55.803 -0.052 0.000 0.818 96 Q CB 2.061 30.806 28.738 0.012 0.000 1.276 96 Q HN 0.348 nan 8.270 nan 0.000 0.450 97 T N -1.799 112.660 114.554 -0.158 0.000 2.901 97 T HA 0.659 5.009 4.350 0.001 0.000 0.293 97 T C -1.107 173.473 174.700 -0.201 0.000 1.084 97 T CA -0.782 61.248 62.100 -0.117 0.000 1.008 97 T CB 1.092 69.957 68.868 -0.006 0.000 1.170 97 T HN 0.499 nan 8.240 nan 0.000 0.509 98 W N 0.686 122.016 121.300 0.050 0.000 2.627 98 W HA 0.436 5.097 4.660 0.002 0.000 0.339 98 W C 1.856 178.366 176.519 -0.014 0.000 1.058 98 W CA -0.508 56.851 57.345 0.024 0.000 1.223 98 W CB 2.079 31.559 29.460 0.033 0.000 1.389 98 W HN 1.017 nan 8.180 nan 0.000 0.541 99 T N -2.773 111.939 114.554 0.262 0.000 2.821 99 T HA -0.249 4.102 4.350 0.001 0.000 0.267 99 T C 1.270 175.730 174.700 -0.399 0.000 1.046 99 T CA 1.749 63.877 62.100 0.046 0.000 1.139 99 T CB -0.362 68.586 68.868 0.134 0.000 0.871 99 T HN 0.525 nan 8.240 nan 0.000 0.454 100 D N 2.066 121.996 120.400 -0.783 0.000 2.389 100 D HA 0.060 4.701 4.640 0.001 0.000 0.221 100 D C 1.737 177.954 176.300 -0.138 0.000 0.974 100 D CA 0.981 54.507 54.000 -0.790 0.000 0.923 100 D CB -1.225 39.359 40.800 -0.361 0.000 0.892 100 D HN 0.763 nan 8.370 nan 0.000 0.518 101 G N -0.196 108.616 108.800 0.019 0.000 2.148 101 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 101 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 101 G C 0.427 175.421 174.900 0.156 0.000 0.981 101 G CA 0.722 45.885 45.100 0.106 0.000 0.670 101 G HN 0.877 nan 8.290 nan 0.000 0.528 102 S N -0.246 115.575 115.700 0.202 0.000 2.617 102 S HA 0.697 5.168 4.470 0.001 0.000 0.259 102 S C 0.698 175.542 174.600 0.408 0.000 1.301 102 S CA 0.422 58.757 58.200 0.226 0.000 0.984 102 S CB 1.334 64.634 63.200 0.166 0.000 0.954 102 S HN 1.529 nan 8.310 nan 0.000 0.572 103 S N -0.084 115.827 115.700 0.352 0.000 2.562 103 S HA 0.440 4.910 4.470 0.001 0.000 0.275 103 S C -0.279 174.682 174.600 0.601 0.000 1.281 103 S CA -1.012 57.416 58.200 0.380 0.000 1.045 103 S CB 0.862 64.197 63.200 0.225 0.000 0.962 103 S HN 0.634 nan 8.310 nan 0.000 0.503 104 V N 3.209 123.395 119.914 0.454 0.000 2.326 104 V HA 0.160 4.281 4.120 0.001 0.000 0.249 104 V C 0.177 176.495 176.094 0.372 0.000 1.114 104 V CA -0.234 62.328 62.300 0.437 0.000 1.028 104 V CB -0.749 31.171 31.823 0.162 0.000 1.170 104 V HN 1.032 nan 8.190 nan 0.000 0.494 105 D N 1.908 122.586 120.400 0.462 0.000 2.469 105 D HA 0.069 4.709 4.640 0.001 0.000 0.215 105 D C -0.101 176.447 176.300 0.412 0.000 1.154 105 D CA -0.174 54.042 54.000 0.359 0.000 0.832 105 D CB 0.165 41.152 40.800 0.312 0.000 1.008 105 D HN 0.482 nan 8.370 nan 0.000 0.506 106 Y N 0.936 121.432 120.300 0.327 0.000 2.346 106 Y HA 0.343 4.894 4.550 0.002 0.000 0.332 106 Y C -1.431 174.611 175.900 0.237 0.000 0.985 106 Y CA -1.244 57.010 58.100 0.257 0.000 1.112 106 Y CB 1.684 40.309 38.460 0.274 0.000 1.170 106 Y HN -0.236 nan 8.280 nan 0.000 0.447 107 D N 4.281 124.425 120.400 -0.428 0.000 2.380 107 D HA 0.236 4.876 4.640 0.001 0.000 0.230 107 D C 0.376 175.925 176.300 -1.251 0.000 1.154 107 D CA 0.103 53.788 54.000 -0.525 0.000 0.859 107 D CB 1.355 42.064 40.800 -0.151 0.000 1.045 107 D HN 0.919 nan 8.370 nan 0.000 0.495 108 G N 3.211 110.835 108.800 -1.960 0.000 3.453 108 G HA2 0.043 4.004 3.960 0.001 0.000 0.263 108 G HA3 0.043 4.004 3.960 0.001 0.000 0.263 108 G C 0.116 174.012 174.900 -1.675 0.000 1.060 108 G CA -0.585 43.208 45.100 -2.177 0.000 0.793 108 G HN 0.404 nan 8.290 nan 0.000 0.532 109 W N 0.629 121.449 121.300 -0.800 0.000 2.181 109 W HA 0.383 5.044 4.660 0.002 0.000 0.335 109 W C 0.549 176.956 176.519 -0.187 0.000 1.310 109 W CA -0.804 56.410 57.345 -0.219 0.000 1.226 109 W CB 0.758 30.192 29.460 -0.043 0.000 1.155 109 W HN -0.224 nan 8.180 nan 0.000 0.565 110 V N 3.526 123.619 119.914 0.298 0.000 2.673 110 V HA -0.047 4.074 4.120 0.001 0.000 0.303 110 V C 0.620 176.817 176.094 0.172 0.000 1.046 110 V CA -0.613 61.800 62.300 0.189 0.000 1.126 110 V CB 0.106 32.150 31.823 0.369 0.000 0.934 110 V HN 0.598 nan 8.190 nan 0.000 0.487 111 S N 3.318 119.041 115.700 0.039 0.000 2.537 111 S HA 0.465 4.936 4.470 0.001 0.000 0.286 111 S C 1.183 175.839 174.600 0.092 0.000 1.299 111 S CA 0.058 58.277 58.200 0.032 0.000 1.067 111 S CB 0.769 63.952 63.200 -0.027 0.000 0.864 111 S HN 1.906 nan 8.310 nan 0.000 0.494 112 G N 1.720 110.554 108.800 0.058 0.000 2.307 112 G HA2 -0.171 3.790 3.960 0.001 0.000 0.210 112 G HA3 -0.171 3.790 3.960 0.001 0.000 0.210 112 G C -0.228 174.680 174.900 0.013 0.000 1.005 112 G CA -0.256 44.880 45.100 0.060 0.000 0.634 112 G HN 0.699 nan 8.290 nan 0.000 0.496 113 E N 1.890 122.112 120.200 0.037 0.000 2.242 113 E HA 0.517 4.868 4.350 0.001 0.000 0.275 113 E C -2.568 173.731 176.600 -0.502 0.000 1.002 113 E CA -1.816 54.527 56.400 -0.096 0.000 0.841 113 E CB 1.748 31.581 29.700 0.220 0.000 1.109 113 E HN 0.241 nan 8.360 nan 0.000 0.394 114 P HA 0.179 nan 4.420 nan 0.000 0.278 114 P C 0.043 177.135 177.300 -0.347 0.000 1.238 114 P CA -0.305 62.386 63.100 -0.681 0.000 0.794 114 P CB 0.543 31.707 31.700 -0.894 0.000 0.955 115 N N 0.625 119.187 118.700 -0.231 0.000 2.081 115 N HA 0.048 4.789 4.740 0.001 0.000 0.230 115 N C -0.448 174.985 175.510 -0.128 0.000 1.351 115 N CA -0.143 52.818 53.050 -0.149 0.000 0.840 115 N CB -0.750 37.682 38.487 -0.092 0.000 1.189 115 N HN 0.215 nan 8.380 nan 0.000 0.503 116 N N -0.155 118.445 118.700 -0.167 0.000 2.351 116 N HA 0.275 5.015 4.740 0.001 0.000 0.254 116 N C 0.354 175.744 175.510 -0.200 0.000 1.241 116 N CA -0.323 52.627 53.050 -0.167 0.000 0.883 116 N CB 1.301 39.648 38.487 -0.233 0.000 1.202 116 N HN 0.259 nan 8.380 nan 0.000 0.512 117 G N 1.259 109.957 108.800 -0.170 0.000 2.651 117 G HA2 0.319 4.280 3.960 0.001 0.000 0.260 117 G HA3 0.319 4.280 3.960 0.001 0.000 0.260 117 G C -1.952 172.893 174.900 -0.093 0.000 1.216 117 G CA -0.582 44.428 45.100 -0.150 0.000 0.913 117 G HN -0.013 nan 8.290 nan 0.000 0.535 118 P HA 0.266 nan 4.420 nan 0.000 0.278 118 P C -0.631 176.608 177.300 -0.102 0.000 1.258 118 P CA -0.622 62.426 63.100 -0.088 0.000 0.811 118 P CB 0.626 32.291 31.700 -0.059 0.000 1.063 119 N N -1.812 116.818 118.700 -0.116 0.000 2.756 119 N HA -0.107 4.633 4.740 0.001 0.000 0.248 119 N C 0.010 175.403 175.510 -0.195 0.000 1.062 119 N CA 1.056 54.028 53.050 -0.131 0.000 0.696 119 N CB -2.154 36.285 38.487 -0.081 0.000 0.946 119 N HN 0.669 nan 8.380 nan 0.000 0.548 120 S N -0.826 114.732 115.700 -0.237 0.000 2.745 120 S HA 0.808 5.279 4.470 0.001 0.000 0.292 120 S C 0.227 174.659 174.600 -0.279 0.000 1.127 120 S CA -0.820 57.199 58.200 -0.302 0.000 1.007 120 S CB 2.586 65.597 63.200 -0.315 0.000 1.165 120 S HN 0.206 nan 8.310 nan 0.000 0.544 121 R N -0.556 119.814 120.500 -0.216 0.000 2.771 121 R HA 0.569 4.910 4.340 0.001 0.000 0.274 121 R C -0.044 176.316 176.300 0.100 0.000 0.987 121 R CA -0.528 55.430 56.100 -0.238 0.000 0.908 121 R CB 1.571 31.553 30.300 -0.530 0.000 1.213 121 R HN 0.913 nan 8.270 nan 0.000 0.468 122 G N 0.083 108.958 108.800 0.124 0.000 2.444 122 G HA2 0.564 4.525 3.960 0.001 0.000 0.268 122 G HA3 0.564 4.525 3.960 0.001 0.000 0.268 122 G C -0.872 174.189 174.900 0.268 0.000 1.203 122 G CA -0.163 45.037 45.100 0.168 0.000 0.835 122 G HN 0.616 nan 8.290 nan 0.000 0.543 123 A N 1.609 124.556 122.820 0.212 0.000 2.549 123 A HA 0.637 4.958 4.320 0.001 0.000 0.297 123 A C -0.402 177.269 177.584 0.146 0.000 1.061 123 A CA -0.699 51.446 52.037 0.180 0.000 0.690 123 A CB 1.120 20.208 19.000 0.147 0.000 1.287 123 A HN 0.680 nan 8.150 nan 0.000 0.402 124 I N 1.809 122.433 120.570 0.090 0.000 2.517 124 I HA 0.293 4.464 4.170 0.001 0.000 0.285 124 I C 0.845 177.021 176.117 0.098 0.000 1.106 124 I CA 0.300 61.685 61.300 0.140 0.000 1.402 124 I CB 1.346 39.370 38.000 0.040 0.000 1.399 124 I HN 0.715 nan 8.210 nan 0.000 0.535 125 A N 5.923 128.861 122.820 0.198 0.000 2.540 125 A HA 0.607 4.928 4.320 0.001 0.000 0.340 125 A C 0.805 178.460 177.584 0.118 0.000 1.424 125 A CA -0.412 51.756 52.037 0.217 0.000 0.940 125 A CB 0.642 19.950 19.000 0.514 0.000 1.149 125 A HN 0.881 nan 8.150 nan 0.000 0.505 126 A N 2.266 125.101 122.820 0.026 0.000 2.251 126 A HA 0.450 4.771 4.320 0.001 0.000 0.209 126 A C 1.352 178.925 177.584 -0.018 0.000 1.187 126 A CA 0.681 52.700 52.037 -0.030 0.000 0.823 126 A CB -0.410 18.544 19.000 -0.076 0.000 0.846 126 A HN 1.121 nan 8.150 nan 0.000 0.486 127 G N -0.727 108.088 108.800 0.026 0.000 2.690 127 G HA2 0.208 4.169 3.960 0.001 0.000 0.239 127 G HA3 0.208 4.169 3.960 0.001 0.000 0.239 127 G C 0.134 175.028 174.900 -0.010 0.000 1.233 127 G CA -0.007 45.105 45.100 0.021 0.000 0.847 127 G HN 0.205 nan 8.290 nan 0.000 0.588 128 D N -0.740 119.654 120.400 -0.010 0.000 2.263 128 D HA -0.144 4.496 4.640 0.001 0.000 0.208 128 D C 1.684 177.952 176.300 -0.052 0.000 0.971 128 D CA 0.983 54.966 54.000 -0.028 0.000 0.867 128 D CB -0.041 40.750 40.800 -0.015 0.000 0.929 128 D HN 0.518 nan 8.370 nan 0.000 0.492 129 Y N 1.254 121.431 120.300 -0.204 0.000 2.293 129 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 129 Y C 2.080 177.768 175.900 -0.353 0.000 1.137 129 Y CA 1.800 59.709 58.100 -0.318 0.000 1.202 129 Y CB 0.179 38.328 38.460 -0.518 0.000 0.990 129 Y HN -0.027 nan 8.280 nan 0.000 0.537 130 S N -1.763 113.747 115.700 -0.317 0.000 2.559 130 S HA 0.251 4.722 4.470 0.001 0.000 0.226 130 S C 0.713 175.306 174.600 -0.012 0.000 1.030 130 S CA -0.157 57.895 58.200 -0.246 0.000 0.956 130 S CB 0.294 63.434 63.200 -0.099 0.000 0.900 130 S HN 0.367 nan 8.310 nan 0.000 0.510 131 R N 0.938 121.408 120.500 -0.051 0.000 3.758 131 R HA -0.193 4.148 4.340 0.001 0.000 0.299 131 R C 1.194 177.378 176.300 -0.195 0.000 1.182 131 R CA 0.841 56.901 56.100 -0.066 0.000 0.809 131 R CB -2.500 27.806 30.300 0.010 0.000 1.249 131 R HN 1.199 nan 8.270 nan 0.000 0.497 132 G N -1.201 107.520 108.800 -0.132 0.000 2.284 132 G HA2 -0.339 3.621 3.960 0.001 0.000 0.230 132 G HA3 -0.339 3.621 3.960 0.001 0.000 0.230 132 G C 0.389 175.197 174.900 -0.154 0.000 1.021 132 G CA 0.163 45.143 45.100 -0.200 0.000 0.619 132 G HN 0.256 nan 8.290 nan 0.000 0.510 133 F N 0.987 120.959 119.950 0.035 0.000 2.535 133 F HA 0.477 5.005 4.527 0.002 0.000 0.332 133 F C 1.090 177.009 175.800 0.198 0.000 1.208 133 F CA -0.389 57.590 58.000 -0.035 0.000 1.330 133 F CB 0.315 39.226 39.000 -0.148 0.000 1.167 133 F HN 0.084 nan 8.300 nan 0.000 0.597 134 W N 1.284 122.742 121.300 0.264 0.000 2.272 134 W HA 0.587 5.247 4.660 0.000 0.000 0.318 134 W C -0.071 176.737 176.519 0.483 0.000 1.255 134 W CA -1.753 55.702 57.345 0.183 0.000 1.200 134 W CB -0.528 28.748 29.460 -0.308 0.000 1.170 134 W HN 0.448 nan 8.180 nan 0.000 0.549 135 A N 3.286 126.504 122.820 0.664 0.000 2.311 135 A HA 0.635 4.956 4.320 0.001 0.000 0.334 135 A C -0.491 177.399 177.584 0.510 0.000 1.139 135 A CA -0.606 51.734 52.037 0.504 0.000 0.830 135 A CB 0.916 20.044 19.000 0.214 0.000 1.234 135 A HN 0.570 nan 8.150 nan 0.000 0.483 136 D N 0.045 120.633 120.400 0.313 0.000 2.248 136 D HA 0.539 5.180 4.640 0.001 0.000 0.246 136 D C -0.223 176.084 176.300 0.012 0.000 1.027 136 D CA -0.299 53.822 54.000 0.200 0.000 0.853 136 D CB 1.422 42.247 40.800 0.042 0.000 1.243 136 D HN 0.901 nan 8.370 nan 0.000 0.462 137 V N -1.265 118.647 119.914 -0.002 0.000 3.182 137 V HA 0.542 4.663 4.120 0.001 0.000 0.308 137 V C -0.886 175.036 176.094 -0.286 0.000 1.240 137 V CA -1.241 61.029 62.300 -0.050 0.000 1.063 137 V CB 0.866 32.808 31.823 0.199 0.000 1.076 137 V HN 0.494 nan 8.190 nan 0.000 0.446 138 Y N 1.485 121.802 120.300 0.028 0.000 2.511 138 Y HA 0.253 4.804 4.550 0.001 0.000 0.332 138 Y C 2.139 178.055 175.900 0.027 0.000 1.177 138 Y CA 1.173 59.273 58.100 -0.000 0.000 1.422 138 Y CB 1.375 39.821 38.460 -0.024 0.000 1.271 138 Y HN 0.879 nan 8.280 nan 0.000 0.550 139 S N 0.470 116.238 115.700 0.113 0.000 2.500 139 S HA -0.212 4.259 4.470 0.001 0.000 0.239 139 S C 1.324 176.003 174.600 0.131 0.000 0.989 139 S CA 1.189 59.434 58.200 0.074 0.000 0.951 139 S CB -0.303 62.888 63.200 -0.015 0.000 0.759 139 S HN 0.900 nan 8.310 nan 0.000 0.523 140 N N 1.248 120.036 118.700 0.147 0.000 2.280 140 N HA 0.013 4.754 4.740 0.001 0.000 0.192 140 N C -0.647 174.876 175.510 0.021 0.000 1.109 140 N CA -0.259 52.836 53.050 0.076 0.000 0.855 140 N CB -0.192 38.329 38.487 0.057 0.000 0.974 140 N HN 0.358 nan 8.380 nan 0.000 0.482 141 N N 1.111 119.796 118.700 -0.025 0.000 2.492 141 N HA 0.033 4.773 4.740 0.001 0.000 0.262 141 N C -1.042 174.272 175.510 -0.327 0.000 1.202 141 N CA 0.053 52.921 53.050 -0.302 0.000 0.926 141 N CB 0.368 38.408 38.487 -0.746 0.000 1.078 141 N HN 0.193 nan 8.380 nan 0.000 0.454 142 N N 2.147 120.716 118.700 -0.217 0.000 2.420 142 N HA 0.338 5.078 4.740 0.001 0.000 0.249 142 N C -1.213 174.421 175.510 0.207 0.000 1.033 142 N CA -0.033 53.042 53.050 0.042 0.000 0.944 142 N CB 0.440 39.025 38.487 0.162 0.000 1.113 142 N HN 0.375 nan 8.380 nan 0.000 0.502 143 F N 0.151 120.195 119.950 0.157 0.000 2.611 143 F HA 0.474 5.002 4.527 0.002 0.000 0.324 143 F C 0.897 176.643 175.800 -0.089 0.000 1.061 143 F CA -1.369 56.576 58.000 -0.092 0.000 0.954 143 F CB 1.887 40.645 39.000 -0.403 0.000 1.301 143 F HN -0.041 nan 8.300 nan 0.000 0.482 144 K N 0.642 120.964 120.400 -0.130 0.000 2.187 144 K HA 0.279 4.600 4.320 0.001 0.000 0.247 144 K C -1.496 175.221 176.600 0.195 0.000 1.019 144 K CA -0.125 56.118 56.287 -0.074 0.000 0.893 144 K CB 0.684 32.998 32.500 -0.310 0.000 1.025 144 K HN 0.541 nan 8.250 nan 0.000 0.500 145 Y N -2.563 117.772 120.300 0.058 0.000 2.670 145 Y HA 0.588 5.139 4.550 0.002 0.000 0.334 145 Y C -1.184 174.798 175.900 0.137 0.000 1.185 145 Y CA -1.383 56.810 58.100 0.155 0.000 1.053 145 Y CB 0.816 39.412 38.460 0.227 0.000 1.298 145 Y HN 0.294 nan 8.280 nan 0.000 0.459 146 I N 2.220 122.957 120.570 0.278 0.000 2.436 146 I HA 0.498 4.669 4.170 0.001 0.000 0.289 146 I C -0.884 175.462 176.117 0.383 0.000 1.010 146 I CA -0.611 60.810 61.300 0.201 0.000 1.098 146 I CB 1.483 39.540 38.000 0.096 0.000 1.266 146 I HN 0.687 nan 8.210 nan 0.000 0.434 147 c N 4.676 123.546 118.600 0.450 0.000 2.370 147 c HA 0.503 5.074 4.570 0.001 0.000 0.354 147 c C 0.115 174.535 174.090 0.550 0.000 1.218 147 c CA -0.531 56.116 56.329 0.530 0.000 2.154 147 c CB 1.036 43.952 42.510 0.677 0.000 2.391 147 c HN 0.756 nan 8.230 nan 0.000 0.540 148 Q N 2.373 122.418 119.800 0.410 0.000 2.309 148 Q HA 0.737 5.078 4.340 0.001 0.000 0.264 148 Q C -1.422 174.629 176.000 0.084 0.000 1.008 148 Q CA -0.574 55.333 55.803 0.172 0.000 0.853 148 Q CB 1.020 29.749 28.738 -0.014 0.000 1.314 148 Q HN 0.692 nan 8.270 nan 0.000 0.448 149 L N 2.498 123.619 121.223 -0.170 0.000 2.453 149 L HA 0.370 4.711 4.340 0.001 0.000 0.261 149 L C -1.973 174.807 176.870 -0.149 0.000 1.179 149 L CA -2.316 52.364 54.840 -0.265 0.000 0.813 149 L CB 0.420 42.157 42.059 -0.535 0.000 1.110 149 L HN 0.589 nan 8.230 nan 0.000 0.466 150 P HA -0.100 nan 4.420 nan 0.000 0.256 150 P C -0.550 176.692 177.300 -0.097 0.000 1.173 150 P CA -0.171 62.892 63.100 -0.061 0.000 0.768 150 P CB 0.023 31.681 31.700 -0.071 0.000 0.758 151 C N 5.997 125.257 119.300 -0.066 0.000 2.629 151 C HA 0.456 4.916 4.460 0.001 0.000 0.410 151 C C 0.247 175.196 174.990 -0.069 0.000 1.339 151 C CA 0.162 59.135 59.018 -0.074 0.000 1.810 151 C CB -1.812 25.905 27.740 -0.038 0.000 2.549 151 C HN 0.541 nan 8.230 nan 0.000 0.589 152 V N 6.133 125.990 119.914 -0.095 0.000 3.048 152 V HA 0.736 4.857 4.120 0.001 0.000 0.303 152 V C -0.815 175.191 176.094 -0.147 0.000 1.214 152 V CA -0.528 61.678 62.300 -0.155 0.000 0.984 152 V CB 1.704 33.396 31.823 -0.217 0.000 1.054 152 V HN 1.008 nan 8.190 nan 0.000 0.430 153 H N 1.134 120.090 119.070 -0.190 0.000 2.985 153 H HA 0.627 5.183 4.556 0.001 0.000 0.360 153 H C -2.049 173.166 175.328 -0.188 0.000 1.221 153 H CA -0.793 55.131 56.048 -0.207 0.000 1.121 153 H CB 1.624 31.329 29.762 -0.096 0.000 1.854 153 H HN 0.630 nan 8.280 nan 0.000 0.551 154 Y N 1.111 121.450 120.300 0.065 0.000 2.309 154 Y HA 0.254 4.804 4.550 0.001 0.000 0.327 154 Y C 0.861 176.820 175.900 0.099 0.000 1.172 154 Y CA -0.026 58.086 58.100 0.021 0.000 1.280 154 Y CB 1.274 39.747 38.460 0.021 0.000 1.234 154 Y HN 0.593 nan 8.280 nan 0.000 0.512 155 T N 1.760 116.441 114.554 0.212 0.000 2.758 155 T HA 0.412 4.763 4.350 0.001 0.000 0.285 155 T C 0.486 175.249 174.700 0.104 0.000 0.981 155 T CA -0.806 61.385 62.100 0.152 0.000 0.965 155 T CB 0.695 69.613 68.868 0.084 0.000 0.927 155 T HN 0.640 nan 8.240 nan 0.000 0.448 156 L N 1.505 122.779 121.223 0.085 0.000 2.611 156 L HA 0.174 4.515 4.340 0.001 0.000 0.229 156 L C 1.513 178.400 176.870 0.027 0.000 1.137 156 L CA -0.328 54.537 54.840 0.043 0.000 0.901 156 L CB -0.442 41.636 42.059 0.033 0.000 1.098 156 L HN 0.807 nan 8.230 nan 0.000 0.456 157 E N 0.000 120.221 120.200 0.034 0.000 2.725 157 E HA 0.000 4.351 4.350 0.001 0.000 0.291 157 E CA 0.000 56.414 56.400 0.024 0.000 0.976 157 E CB 0.000 29.717 29.700 0.028 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440