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 3g3b_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcPSQCScSG TTVDCSGKSL ASVPTGIPTT TQVLYLYDNR ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE RSLTHIWLLN NPWDcAcSDI LYLSRWISQH PWLVFGYLNL DHDSARcSGT DATA SEQUENCE NTPVRAVTKA STSPSKc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 c N 1.837 120.439 118.600 0.003 0.000 2.303 2 c HA 0.772 5.339 4.570 -0.006 0.000 0.326 2 c C -2.185 171.907 174.090 0.003 0.000 1.285 2 c CA -1.573 54.758 56.329 0.004 0.000 1.675 2 c CB 0.087 42.599 42.510 0.004 0.000 2.289 2 c HN 0.637 nan 8.230 nan 0.000 0.512 3 P HA 0.089 nan 4.420 nan 0.000 0.270 3 P C -0.498 176.802 177.300 0.000 0.000 1.227 3 P CA 0.130 63.232 63.100 0.003 0.000 0.788 3 P CB 0.440 32.144 31.700 0.006 0.000 0.926 4 S N 1.162 116.861 115.700 -0.002 0.000 2.515 4 S HA -0.025 4.441 4.470 -0.006 0.000 0.285 4 S C 0.507 175.104 174.600 -0.006 0.000 1.265 4 S CA 0.402 58.599 58.200 -0.004 0.000 1.079 4 S CB -0.898 62.299 63.200 -0.005 0.000 0.877 4 S HN 0.515 nan 8.310 nan 0.000 0.493 5 Q N 0.727 120.523 119.800 -0.006 0.000 2.360 5 Q HA -0.186 4.150 4.340 -0.006 0.000 0.192 5 Q C -0.095 175.898 176.000 -0.010 0.000 0.615 5 Q CA 1.115 56.913 55.803 -0.010 0.000 1.355 5 Q CB -2.547 26.182 28.738 -0.014 0.000 1.324 5 Q HN 0.737 nan 8.270 nan 0.000 0.885 6 C N 0.469 119.766 119.300 -0.005 0.000 2.422 6 C HA 0.629 5.085 4.460 -0.006 0.000 0.364 6 C C 1.083 176.076 174.990 0.005 0.000 1.251 6 C CA -0.354 58.663 59.018 -0.000 0.000 2.441 6 C CB 1.603 29.346 27.740 0.005 0.000 2.393 6 C HN 0.317 nan 8.230 nan 0.000 0.606 7 S N -0.226 115.483 115.700 0.014 0.000 2.501 7 S HA 0.637 5.104 4.470 -0.006 0.000 0.301 7 S C -0.852 173.763 174.600 0.025 0.000 1.096 7 S CA -0.342 57.870 58.200 0.020 0.000 1.063 7 S CB 0.683 63.899 63.200 0.027 0.000 1.042 7 S HN 0.838 nan 8.310 nan 0.000 0.494 8 c N 2.190 120.801 118.600 0.018 0.000 2.626 8 c HA 0.892 5.458 4.570 -0.006 0.000 0.310 8 c C -0.047 174.051 174.090 0.014 0.000 1.191 8 c CA -0.758 55.579 56.329 0.013 0.000 1.517 8 c CB 1.223 43.736 42.510 0.006 0.000 2.102 8 c HN 0.737 nan 8.230 nan 0.000 0.479 9 S N 1.286 116.993 115.700 0.012 0.000 2.605 9 S HA 0.592 5.058 4.470 -0.006 0.000 0.279 9 S C 0.187 174.791 174.600 0.007 0.000 1.166 9 S CA 0.977 59.185 58.200 0.014 0.000 0.975 9 S CB 0.620 63.835 63.200 0.025 0.000 1.111 9 S HN 2.258 nan 8.310 nan 0.000 0.465 10 G N 3.947 112.750 108.800 0.005 0.000 2.651 10 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.315 10 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.315 10 G C 0.901 175.797 174.900 -0.006 0.000 1.258 10 G CA 1.469 46.569 45.100 0.001 0.000 1.002 10 G HN 1.899 nan 8.290 nan 0.000 0.551 11 T N -2.106 112.441 114.554 -0.013 0.000 3.163 11 T HA 0.481 4.827 4.350 -0.006 0.000 0.252 11 T C 0.732 175.405 174.700 -0.046 0.000 1.056 11 T CA 1.194 63.281 62.100 -0.022 0.000 0.947 11 T CB 0.159 69.016 68.868 -0.020 0.000 1.016 11 T HN 0.650 nan 8.240 nan 0.000 0.554 12 T N 2.319 116.844 114.554 -0.048 0.000 2.767 12 T HA 0.546 4.892 4.350 -0.006 0.000 0.288 12 T C -0.507 174.151 174.700 -0.069 0.000 0.963 12 T CA -0.424 61.621 62.100 -0.091 0.000 1.019 12 T CB 1.577 70.410 68.868 -0.058 0.000 0.923 12 T HN 0.085 nan 8.240 nan 0.000 0.468 13 V N 3.995 123.841 119.914 -0.113 0.000 2.326 13 V HA 0.307 4.423 4.120 -0.006 0.000 0.281 13 V C -0.344 175.732 176.094 -0.031 0.000 1.015 13 V CA -0.883 61.386 62.300 -0.051 0.000 0.823 13 V CB 1.469 33.273 31.823 -0.032 0.000 1.009 13 V HN 0.800 nan 8.190 nan 0.000 0.436 14 D N 3.700 124.139 120.400 0.067 0.000 2.412 14 D HA 0.296 4.932 4.640 -0.006 0.000 0.224 14 D C 0.332 176.667 176.300 0.059 0.000 1.093 14 D CA -0.265 53.841 54.000 0.176 0.000 0.850 14 D CB 1.381 42.349 40.800 0.280 0.000 1.046 14 D HN 0.542 nan 8.370 nan 0.000 0.507 15 C N 2.829 122.145 119.300 0.028 0.000 2.884 15 C HA 0.225 4.681 4.460 -0.006 0.000 0.287 15 C C 0.983 175.902 174.990 -0.119 0.000 1.310 15 C CA -0.499 58.502 59.018 -0.029 0.000 1.725 15 C CB -1.818 25.919 27.740 -0.004 0.000 2.060 15 C HN 0.608 nan 8.230 nan 0.000 0.618 16 S N 0.279 115.832 115.700 -0.245 0.000 2.603 16 S HA 0.512 4.978 4.470 -0.006 0.000 0.268 16 S C 1.018 175.415 174.600 -0.339 0.000 1.317 16 S CA 0.689 58.568 58.200 -0.536 0.000 1.012 16 S CB 0.746 63.073 63.200 -1.455 0.000 0.926 16 S HN 1.312 nan 8.310 nan 0.000 0.539 17 G N 0.949 109.574 108.800 -0.291 0.000 2.305 17 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.287 17 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.287 17 G C 0.075 174.923 174.900 -0.087 0.000 1.036 17 G CA 0.567 45.583 45.100 -0.139 0.000 0.887 17 G HN 0.773 nan 8.290 nan 0.000 0.505 18 K N -0.280 120.073 120.400 -0.078 0.000 2.592 18 K HA 0.411 4.727 4.320 -0.006 0.000 0.203 18 K C 1.475 178.055 176.600 -0.033 0.000 1.070 18 K CA 0.372 56.629 56.287 -0.050 0.000 1.062 18 K CB 0.531 33.001 32.500 -0.049 0.000 0.814 18 K HN 0.389 nan 8.250 nan 0.000 0.502 19 S N 0.946 116.628 115.700 -0.030 0.000 3.420 19 S HA -0.194 4.272 4.470 -0.006 0.000 0.367 19 S C 0.246 174.837 174.600 -0.015 0.000 1.063 19 S CA 0.451 58.640 58.200 -0.018 0.000 1.073 19 S CB -1.635 61.557 63.200 -0.014 0.000 0.905 19 S HN 0.359 nan 8.310 nan 0.000 0.485 20 L N -0.006 121.207 121.223 -0.017 0.000 2.490 20 L HA 0.190 4.526 4.340 -0.006 0.000 0.274 20 L C 1.395 178.263 176.870 -0.004 0.000 1.201 20 L CA 0.472 55.306 54.840 -0.010 0.000 0.869 20 L CB 0.239 42.292 42.059 -0.009 0.000 1.123 20 L HN 0.369 nan 8.230 nan 0.000 0.484 21 A N 2.135 124.952 122.820 -0.005 0.000 2.169 21 A HA 0.190 4.506 4.320 -0.006 0.000 0.210 21 A C 0.756 178.338 177.584 -0.004 0.000 1.168 21 A CA 0.585 52.620 52.037 -0.004 0.000 0.813 21 A CB 0.111 19.107 19.000 -0.007 0.000 0.861 21 A HN 0.726 nan 8.150 nan 0.000 0.481 22 S N -1.750 113.946 115.700 -0.006 0.000 2.588 22 S HA 0.564 5.030 4.470 -0.006 0.000 0.275 22 S C -0.688 173.908 174.600 -0.007 0.000 1.130 22 S CA -0.686 57.507 58.200 -0.012 0.000 0.855 22 S CB 1.309 64.495 63.200 -0.023 0.000 1.116 22 S HN 0.211 nan 8.310 nan 0.000 0.472 23 V N 2.997 122.903 119.914 -0.015 0.000 2.493 23 V HA 0.195 4.311 4.120 -0.006 0.000 0.292 23 V C -1.900 174.187 176.094 -0.011 0.000 1.016 23 V CA -0.723 61.575 62.300 -0.003 0.000 1.097 23 V CB -0.510 31.289 31.823 -0.041 0.000 0.947 23 V HN 0.756 nan 8.190 nan 0.000 0.479 24 P HA 0.024 nan 4.420 nan 0.000 0.267 24 P C 0.110 177.407 177.300 -0.004 0.000 1.195 24 P CA 0.235 63.336 63.100 0.001 0.000 0.773 24 P CB 0.266 31.971 31.700 0.010 0.000 0.837 25 T N 0.937 115.486 114.554 -0.008 0.000 2.909 25 T HA 0.443 4.789 4.350 -0.006 0.000 0.289 25 T C 0.973 175.672 174.700 -0.002 0.000 1.005 25 T CA 0.908 63.002 62.100 -0.010 0.000 1.084 25 T CB -0.109 68.751 68.868 -0.012 0.000 0.975 25 T HN 0.766 nan 8.240 nan 0.000 0.509 26 G N 3.577 112.376 108.800 -0.000 0.000 2.221 26 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.265 26 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.265 26 G C 0.148 175.054 174.900 0.011 0.000 1.041 26 G CA -0.099 45.004 45.100 0.004 0.000 0.807 26 G HN 0.785 nan 8.290 nan 0.000 0.502 27 I N 2.106 122.687 120.570 0.018 0.000 2.494 27 I HA 0.172 4.338 4.170 -0.006 0.000 0.289 27 I C -1.245 174.887 176.117 0.025 0.000 1.106 27 I CA -1.724 59.592 61.300 0.027 0.000 1.369 27 I CB 0.508 38.538 38.000 0.049 0.000 1.410 27 I HN -0.030 nan 8.210 nan 0.000 0.523 28 P HA -0.037 nan 4.420 nan 0.000 0.264 28 P C 0.895 178.209 177.300 0.022 0.000 1.183 28 P CA -0.022 63.087 63.100 0.016 0.000 0.763 28 P CB 0.310 32.016 31.700 0.010 0.000 0.807 29 T N -2.151 112.418 114.554 0.024 0.000 3.155 29 T HA -0.098 4.248 4.350 -0.006 0.000 0.264 29 T C 1.137 175.852 174.700 0.025 0.000 1.160 29 T CA 1.329 63.447 62.100 0.030 0.000 1.075 29 T CB -1.139 67.746 68.868 0.028 0.000 0.921 29 T HN 0.531 nan 8.240 nan 0.000 0.533 30 T N -1.812 112.752 114.554 0.017 0.000 3.069 30 T HA 0.164 4.510 4.350 -0.006 0.000 0.252 30 T C 0.702 175.404 174.700 0.003 0.000 1.053 30 T CA -0.372 61.735 62.100 0.011 0.000 0.964 30 T CB -0.478 68.394 68.868 0.008 0.000 1.005 30 T HN 0.249 nan 8.240 nan 0.000 0.532 31 T N 3.135 117.690 114.554 0.002 0.000 2.934 31 T HA 0.075 4.421 4.350 -0.006 0.000 0.306 31 T C 0.944 175.630 174.700 -0.023 0.000 1.042 31 T CA 0.192 62.283 62.100 -0.014 0.000 1.145 31 T CB 1.011 69.873 68.868 -0.010 0.000 0.982 31 T HN 0.422 nan 8.240 nan 0.000 0.544 32 Q N 1.197 120.970 119.800 -0.045 0.000 2.442 32 Q HA 0.200 4.536 4.340 -0.006 0.000 0.228 32 Q C -0.047 175.898 176.000 -0.092 0.000 0.902 32 Q CA 0.302 56.075 55.803 -0.050 0.000 0.933 32 Q CB 0.798 29.514 28.738 -0.036 0.000 1.071 32 Q HN 0.426 nan 8.270 nan 0.000 0.562 33 V N 2.039 121.864 119.914 -0.148 0.000 2.444 33 V HA 0.340 4.456 4.120 -0.006 0.000 0.294 33 V C -1.174 174.698 176.094 -0.369 0.000 1.022 33 V CA -0.716 61.413 62.300 -0.284 0.000 0.850 33 V CB 1.889 33.503 31.823 -0.348 0.000 0.992 33 V HN 0.091 nan 8.190 nan 0.000 0.426 34 L N 6.431 127.448 121.223 -0.345 0.000 2.377 34 L HA 0.625 4.962 4.340 -0.006 0.000 0.270 34 L C -1.301 175.470 176.870 -0.164 0.000 0.991 34 L CA -0.333 54.377 54.840 -0.217 0.000 0.851 34 L CB 1.089 43.114 42.059 -0.056 0.000 1.218 34 L HN 0.520 nan 8.230 nan 0.000 0.420 35 Y N 5.881 126.218 120.300 0.062 0.000 2.341 35 Y HA 0.486 5.032 4.550 -0.008 0.000 0.340 35 Y C 0.526 176.427 175.900 0.001 0.000 0.997 35 Y CA -0.842 57.316 58.100 0.098 0.000 1.149 35 Y CB 1.200 39.736 38.460 0.126 0.000 1.171 35 Y HN 0.483 nan 8.280 nan 0.000 0.494 36 L N 4.182 125.526 121.223 0.202 0.000 3.333 36 L HA 0.206 4.542 4.340 -0.006 0.000 0.299 36 L C -0.533 176.368 176.870 0.053 0.000 1.256 36 L CA -0.525 54.366 54.840 0.084 0.000 1.037 36 L CB 0.076 42.225 42.059 0.149 0.000 1.423 36 L HN 0.594 nan 8.230 nan 0.000 0.605 37 Y N -1.975 118.375 120.300 0.083 0.000 2.299 37 Y HA 0.371 4.916 4.550 -0.008 0.000 0.335 37 Y C 0.845 176.755 175.900 0.017 0.000 1.287 37 Y CA -1.064 57.059 58.100 0.038 0.000 1.424 37 Y CB 0.075 38.530 38.460 -0.009 0.000 1.326 37 Y HN 0.209 nan 8.280 nan 0.000 0.567 38 D N 0.343 120.853 120.400 0.184 0.000 2.697 38 D HA -0.261 4.376 4.640 -0.006 0.000 0.238 38 D C -1.348 174.941 176.300 -0.017 0.000 1.152 38 D CA 1.472 55.524 54.000 0.086 0.000 0.666 38 D CB -1.319 39.573 40.800 0.153 0.000 1.037 38 D HN 0.904 nan 8.370 nan 0.000 0.423 39 N N -0.671 118.030 118.700 0.002 0.000 3.255 39 N HA 0.544 5.281 4.740 -0.006 0.000 0.359 39 N C 0.033 175.550 175.510 0.011 0.000 1.463 39 N CA -0.953 52.092 53.050 -0.008 0.000 0.695 39 N CB 0.717 39.196 38.487 -0.013 0.000 1.581 39 N HN -0.072 nan 8.380 nan 0.000 0.622 40 R N 0.612 121.117 120.500 0.009 0.000 2.690 40 R HA 0.387 4.723 4.340 -0.006 0.000 0.419 40 R C -0.788 175.520 176.300 0.014 0.000 1.090 40 R CA -0.232 55.874 56.100 0.011 0.000 1.064 40 R CB -0.512 29.789 30.300 0.003 0.000 1.391 40 R HN 0.503 nan 8.270 nan 0.000 0.586 41 I N 1.732 122.317 120.570 0.024 0.000 2.533 41 I HA -0.018 4.148 4.170 -0.006 0.000 0.284 41 I C 1.543 177.676 176.117 0.027 0.000 1.109 41 I CA 0.507 61.824 61.300 0.027 0.000 1.412 41 I CB 1.130 39.158 38.000 0.046 0.000 1.396 41 I HN 0.110 nan 8.210 nan 0.000 0.543 42 T N 1.821 116.384 114.554 0.014 0.000 2.975 42 T HA 0.225 4.572 4.350 -0.006 0.000 0.257 42 T C 0.172 174.875 174.700 0.004 0.000 1.003 42 T CA -0.299 61.806 62.100 0.008 0.000 0.932 42 T CB 0.138 69.006 68.868 -0.000 0.000 1.087 42 T HN 0.696 nan 8.240 nan 0.000 0.512 43 K N 0.790 121.191 120.400 0.001 0.000 2.572 43 K HA 0.577 4.893 4.320 -0.006 0.000 0.263 43 K C -1.862 174.721 176.600 -0.027 0.000 0.932 43 K CA -1.036 55.244 56.287 -0.012 0.000 0.838 43 K CB 1.091 33.577 32.500 -0.023 0.000 1.366 43 K HN 0.064 nan 8.250 nan 0.000 0.425 44 L N 2.201 123.398 121.223 -0.043 0.000 2.309 44 L HA 0.387 4.724 4.340 -0.006 0.000 0.282 44 L C 0.071 176.864 176.870 -0.129 0.000 1.036 44 L CA -1.113 53.665 54.840 -0.103 0.000 0.806 44 L CB 1.377 43.370 42.059 -0.110 0.000 1.220 44 L HN 0.589 nan 8.230 nan 0.000 0.429 45 E N 2.771 122.874 120.200 -0.162 0.000 2.373 45 E HA 0.209 4.556 4.350 -0.006 0.000 0.267 45 E C -2.241 174.261 176.600 -0.162 0.000 1.032 45 E CA -2.108 54.208 56.400 -0.141 0.000 0.889 45 E CB 0.223 29.845 29.700 -0.130 0.000 0.984 45 E HN 0.250 nan 8.360 nan 0.000 0.425 46 P HA -0.005 nan 4.420 nan 0.000 0.264 46 P C 0.689 177.921 177.300 -0.113 0.000 1.183 46 P CA 1.024 64.058 63.100 -0.110 0.000 0.763 46 P CB 0.393 32.046 31.700 -0.079 0.000 0.807 47 G N 1.910 110.647 108.800 -0.106 0.000 2.175 47 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.265 47 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.265 47 G C 1.074 175.899 174.900 -0.125 0.000 0.979 47 G CA 0.268 45.321 45.100 -0.078 0.000 0.663 47 G HN 0.526 nan 8.290 nan 0.000 0.533 48 V N -0.530 119.229 119.914 -0.258 0.000 2.317 48 V HA -0.158 3.958 4.120 -0.006 0.000 0.251 48 V C 2.251 178.116 176.094 -0.382 0.000 1.065 48 V CA 3.063 65.115 62.300 -0.414 0.000 1.049 48 V CB -0.380 31.050 31.823 -0.654 0.000 0.651 48 V HN 0.473 nan 8.190 nan 0.000 0.450 49 F N -0.188 119.769 119.950 0.011 0.000 2.749 49 F HA 0.237 4.760 4.527 -0.008 0.000 0.300 49 F C 1.801 177.625 175.800 0.041 0.000 1.103 49 F CA 0.168 58.194 58.000 0.042 0.000 1.342 49 F CB -0.651 38.403 39.000 0.091 0.000 1.098 49 F HN 0.187 nan 8.300 nan 0.000 0.586 50 D N 0.954 121.439 120.400 0.142 0.000 2.228 50 D HA -0.182 4.454 4.640 -0.006 0.000 0.203 50 D C 2.043 178.396 176.300 0.089 0.000 0.988 50 D CA 1.151 55.212 54.000 0.101 0.000 0.864 50 D CB -0.165 40.664 40.800 0.048 0.000 0.928 50 D HN 0.414 nan 8.370 nan 0.000 0.469 51 R N -0.300 120.252 120.500 0.086 0.000 2.312 51 R HA 0.201 4.537 4.340 -0.006 0.000 0.205 51 R C 0.723 177.073 176.300 0.082 0.000 0.904 51 R CA 0.049 56.189 56.100 0.067 0.000 1.052 51 R CB 0.024 30.351 30.300 0.045 0.000 1.014 51 R HN 0.092 nan 8.270 nan 0.000 0.503 52 L N 3.071 124.369 121.223 0.124 0.000 2.923 52 L HA 0.208 4.544 4.340 -0.006 0.000 0.231 52 L C 0.999 177.922 176.870 0.088 0.000 1.300 52 L CA -0.336 54.574 54.840 0.115 0.000 1.184 52 L CB 0.904 43.067 42.059 0.174 0.000 1.511 52 L HN 0.260 nan 8.230 nan 0.000 0.448 53 T N -3.991 110.605 114.554 0.070 0.000 2.995 53 T HA -0.104 4.242 4.350 -0.006 0.000 0.269 53 T C 1.501 176.226 174.700 0.042 0.000 1.091 53 T CA 0.471 62.607 62.100 0.060 0.000 1.128 53 T CB 0.065 68.966 68.868 0.055 0.000 0.891 53 T HN 0.248 nan 8.240 nan 0.000 0.492 54 Q N 0.644 120.463 119.800 0.032 0.000 2.444 54 Q HA 0.338 4.674 4.340 -0.006 0.000 0.206 54 Q C 0.616 176.620 176.000 0.007 0.000 0.948 54 Q CA -0.039 55.776 55.803 0.019 0.000 0.946 54 Q CB -0.462 28.285 28.738 0.014 0.000 1.027 54 Q HN 0.579 nan 8.270 nan 0.000 0.513 55 L N 1.880 123.105 121.223 0.004 0.000 2.513 55 L HA -0.037 4.299 4.340 -0.006 0.000 0.272 55 L C 1.408 178.264 176.870 -0.024 0.000 1.187 55 L CA 0.524 55.351 54.840 -0.023 0.000 0.895 55 L CB 0.542 42.577 42.059 -0.040 0.000 1.147 55 L HN 0.193 nan 8.230 nan 0.000 0.483 56 T N -0.016 114.519 114.554 -0.032 0.000 3.000 56 T HA 0.114 4.460 4.350 -0.006 0.000 0.248 56 T C 0.699 175.384 174.700 -0.025 0.000 1.034 56 T CA -0.274 61.815 62.100 -0.018 0.000 1.060 56 T CB 0.331 69.195 68.868 -0.008 0.000 0.983 56 T HN 0.498 nan 8.240 nan 0.000 0.482 57 R N 0.197 120.666 120.500 -0.051 0.000 2.575 57 R HA 0.668 5.005 4.340 -0.006 0.000 0.293 57 R C -2.290 173.961 176.300 -0.082 0.000 0.983 57 R CA -1.018 55.055 56.100 -0.045 0.000 0.887 57 R CB 1.618 31.904 30.300 -0.024 0.000 1.184 57 R HN 0.238 nan 8.270 nan 0.000 0.445 58 L N 3.777 124.965 121.223 -0.058 0.000 2.441 58 L HA 0.482 4.818 4.340 -0.006 0.000 0.270 58 L C -1.796 175.091 176.870 0.028 0.000 0.973 58 L CA -0.371 54.428 54.840 -0.068 0.000 0.842 58 L CB 1.923 43.865 42.059 -0.195 0.000 1.239 58 L HN 0.599 nan 8.230 nan 0.000 0.406 59 D N 5.915 126.400 120.400 0.142 0.000 2.329 59 D HA 0.415 5.051 4.640 -0.006 0.000 0.232 59 D C 0.510 176.948 176.300 0.231 0.000 1.088 59 D CA 0.196 54.321 54.000 0.209 0.000 0.835 59 D CB 1.817 42.848 40.800 0.385 0.000 1.078 59 D HN 0.552 nan 8.370 nan 0.000 0.495 60 L N 1.771 123.111 121.223 0.195 0.000 3.069 60 L HA 0.108 4.444 4.340 -0.006 0.000 0.271 60 L C 0.506 177.495 176.870 0.198 0.000 1.201 60 L CA -0.329 54.641 54.840 0.217 0.000 1.015 60 L CB 0.286 42.495 42.059 0.251 0.000 1.371 60 L HN 0.357 nan 8.230 nan 0.000 0.574 61 D N -0.646 119.864 120.400 0.182 0.000 2.344 61 D HA -0.039 4.597 4.640 -0.006 0.000 0.244 61 D C -0.138 176.259 176.300 0.162 0.000 1.134 61 D CA -0.210 53.880 54.000 0.149 0.000 0.930 61 D CB 0.704 41.553 40.800 0.081 0.000 1.175 61 D HN 0.012 nan 8.370 nan 0.000 0.437 62 N N 0.617 119.392 118.700 0.125 0.000 2.756 62 N HA -0.174 4.562 4.740 -0.006 0.000 0.248 62 N C -0.844 174.724 175.510 0.097 0.000 1.062 62 N CA 0.581 53.696 53.050 0.108 0.000 0.696 62 N CB -1.341 37.220 38.487 0.124 0.000 0.946 62 N HN 0.579 nan 8.380 nan 0.000 0.548 63 N N -0.074 118.678 118.700 0.087 0.000 3.255 63 N HA 0.409 5.145 4.740 -0.006 0.000 0.359 63 N C -0.180 175.356 175.510 0.043 0.000 1.463 63 N CA -0.403 52.687 53.050 0.066 0.000 0.695 63 N CB 0.421 38.957 38.487 0.080 0.000 1.581 63 N HN 0.001 nan 8.380 nan 0.000 0.622 64 Q N 0.637 120.457 119.800 0.033 0.000 2.333 64 Q HA 0.408 4.744 4.340 -0.006 0.000 0.365 64 Q C -1.244 174.762 176.000 0.011 0.000 0.882 64 Q CA -0.086 55.726 55.803 0.014 0.000 1.124 64 Q CB 0.521 29.264 28.738 0.007 0.000 1.345 64 Q HN 0.320 nan 8.270 nan 0.000 0.409 65 L N 0.521 121.758 121.223 0.023 0.000 2.416 65 L HA 0.193 4.529 4.340 -0.006 0.000 0.272 65 L C 1.030 177.897 176.870 -0.006 0.000 1.161 65 L CA 0.331 55.185 54.840 0.024 0.000 0.845 65 L CB 0.796 42.893 42.059 0.063 0.000 1.119 65 L HN 0.421 nan 8.230 nan 0.000 0.464 66 T N -0.846 113.703 114.554 -0.008 0.000 2.990 66 T HA 0.236 4.583 4.350 -0.006 0.000 0.249 66 T C 0.303 174.996 174.700 -0.013 0.000 1.039 66 T CA -0.174 61.912 62.100 -0.024 0.000 1.036 66 T CB 0.626 69.481 68.868 -0.021 0.000 0.994 66 T HN 0.297 nan 8.240 nan 0.000 0.489 67 V N 0.665 120.581 119.914 0.004 0.000 3.147 67 V HA 0.505 4.621 4.120 -0.006 0.000 0.299 67 V C -1.902 174.201 176.094 0.014 0.000 1.302 67 V CA -1.304 61.004 62.300 0.012 0.000 1.015 67 V CB 2.498 34.320 31.823 -0.002 0.000 1.086 67 V HN 0.368 nan 8.190 nan 0.000 0.437 68 L N 6.179 127.409 121.223 0.012 0.000 2.317 68 L HA 0.600 4.936 4.340 -0.006 0.000 0.281 68 L C -2.205 174.618 176.870 -0.078 0.000 1.024 68 L CA -1.698 53.124 54.840 -0.030 0.000 0.810 68 L CB 2.124 44.173 42.059 -0.017 0.000 1.240 68 L HN 0.492 nan 8.230 nan 0.000 0.427 69 P HA 0.131 nan 4.420 nan 0.000 0.271 69 P C -0.571 176.643 177.300 -0.144 0.000 1.218 69 P CA -0.462 62.570 63.100 -0.114 0.000 0.780 69 P CB 0.838 32.470 31.700 -0.114 0.000 0.901 70 A N 2.121 124.870 122.820 -0.119 0.000 2.567 70 A HA 0.379 4.695 4.320 -0.006 0.000 0.240 70 A C 1.537 179.051 177.584 -0.117 0.000 1.053 70 A CA 0.788 52.750 52.037 -0.125 0.000 0.755 70 A CB -1.445 17.494 19.000 -0.101 0.000 0.978 70 A HN 0.959 nan 8.150 nan 0.000 0.507 71 G N 1.025 109.756 108.800 -0.115 0.000 2.179 71 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.260 71 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.260 71 G C 1.021 175.880 174.900 -0.069 0.000 0.977 71 G CA 0.786 45.846 45.100 -0.068 0.000 0.641 71 G HN 1.708 nan 8.290 nan 0.000 0.533 72 V N -0.529 119.273 119.914 -0.188 0.000 2.594 72 V HA 0.058 4.175 4.120 -0.006 0.000 0.253 72 V C 2.052 178.099 176.094 -0.077 0.000 1.069 72 V CA 2.586 64.754 62.300 -0.220 0.000 1.082 72 V CB -0.414 31.174 31.823 -0.392 0.000 0.680 72 V HN 0.420 nan 8.190 nan 0.000 0.469 73 F N -0.515 119.528 119.950 0.156 0.000 2.695 73 F HA 0.285 4.808 4.527 -0.007 0.000 0.303 73 F C 1.680 177.543 175.800 0.104 0.000 1.091 73 F CA -0.392 57.690 58.000 0.136 0.000 1.300 73 F CB -0.441 38.649 39.000 0.150 0.000 1.071 73 F HN 0.193 nan 8.300 nan 0.000 0.578 74 D N 0.365 120.893 120.400 0.214 0.000 2.263 74 D HA -0.108 4.528 4.640 -0.006 0.000 0.208 74 D C 1.899 178.278 176.300 0.131 0.000 0.971 74 D CA 1.051 55.139 54.000 0.148 0.000 0.867 74 D CB 0.055 40.906 40.800 0.085 0.000 0.929 74 D HN 0.053 nan 8.370 nan 0.000 0.492 75 K N -0.134 120.350 120.400 0.140 0.000 2.367 75 K HA 0.190 4.506 4.320 -0.006 0.000 0.194 75 K C 0.578 177.244 176.600 0.111 0.000 1.027 75 K CA 0.005 56.361 56.287 0.114 0.000 1.075 75 K CB 0.677 33.242 32.500 0.109 0.000 0.845 75 K HN 0.221 nan 8.250 nan 0.000 0.529 76 L N 2.541 123.842 121.223 0.129 0.000 2.719 76 L HA 0.151 4.487 4.340 -0.006 0.000 0.236 76 L C 1.168 178.083 176.870 0.074 0.000 1.285 76 L CA -0.218 54.678 54.840 0.094 0.000 1.222 76 L CB -0.272 41.842 42.059 0.091 0.000 1.493 76 L HN 0.023 nan 8.230 nan 0.000 0.415 77 T N -4.024 110.573 114.554 0.073 0.000 3.085 77 T HA -0.070 4.276 4.350 -0.006 0.000 0.263 77 T C 1.318 176.052 174.700 0.057 0.000 1.127 77 T CA 0.564 62.707 62.100 0.071 0.000 1.103 77 T CB 0.071 68.980 68.868 0.070 0.000 0.921 77 T HN 0.470 nan 8.240 nan 0.000 0.510 78 Q N 0.008 119.835 119.800 0.045 0.000 2.319 78 Q HA 0.321 4.657 4.340 -0.006 0.000 0.202 78 Q C -0.116 175.898 176.000 0.025 0.000 0.896 78 Q CA -0.342 55.481 55.803 0.034 0.000 0.942 78 Q CB 0.158 28.913 28.738 0.028 0.000 1.083 78 Q HN 0.404 nan 8.270 nan 0.000 0.510 79 L N 1.909 123.143 121.223 0.018 0.000 2.433 79 L HA -0.001 4.335 4.340 -0.006 0.000 0.275 79 L C 1.278 178.154 176.870 0.011 0.000 1.128 79 L CA 0.758 55.594 54.840 -0.007 0.000 0.875 79 L CB 0.924 42.954 42.059 -0.048 0.000 1.171 79 L HN 0.080 nan 8.230 nan 0.000 0.463 80 T N 0.953 115.522 114.554 0.025 0.000 3.039 80 T HA 0.177 4.524 4.350 -0.006 0.000 0.250 80 T C 0.530 175.285 174.700 0.092 0.000 1.052 80 T CA 0.145 62.284 62.100 0.065 0.000 1.125 80 T CB 0.037 68.951 68.868 0.078 0.000 0.908 80 T HN 0.600 nan 8.240 nan 0.000 0.473 81 Q N 0.741 120.584 119.800 0.072 0.000 2.304 81 Q HA 0.678 5.014 4.340 -0.006 0.000 0.270 81 Q C -2.129 173.933 176.000 0.104 0.000 1.035 81 Q CA -0.879 55.019 55.803 0.157 0.000 0.781 81 Q CB 2.729 31.577 28.738 0.183 0.000 1.261 81 Q HN 0.260 nan 8.270 nan 0.000 0.444 82 L N 2.169 123.474 121.223 0.136 0.000 2.404 82 L HA 0.507 4.843 4.340 -0.006 0.000 0.272 82 L C -1.034 175.969 176.870 0.222 0.000 0.980 82 L CA -0.186 54.662 54.840 0.013 0.000 0.836 82 L CB 2.081 43.975 42.059 -0.275 0.000 1.238 82 L HN 0.655 nan 8.230 nan 0.000 0.408 83 S N 4.868 120.677 115.700 0.182 0.000 2.437 83 S HA 0.672 5.138 4.470 -0.006 0.000 0.305 83 S C 0.183 174.897 174.600 0.190 0.000 1.109 83 S CA -0.699 57.636 58.200 0.224 0.000 1.099 83 S CB 1.209 64.382 63.200 -0.045 0.000 1.004 83 S HN 0.697 nan 8.310 nan 0.000 0.475 84 L N 1.913 123.290 121.223 0.256 0.000 3.086 84 L HA 0.236 4.572 4.340 -0.006 0.000 0.274 84 L C 0.575 177.598 176.870 0.256 0.000 1.184 84 L CA -0.481 54.520 54.840 0.268 0.000 1.002 84 L CB -0.091 42.173 42.059 0.342 0.000 1.383 84 L HN 0.748 nan 8.230 nan 0.000 0.582 85 N N 0.231 119.085 118.700 0.257 0.000 2.381 85 N HA -0.097 4.639 4.740 -0.006 0.000 0.241 85 N C -0.396 175.209 175.510 0.159 0.000 1.279 85 N CA 0.238 53.424 53.050 0.226 0.000 0.896 85 N CB 0.405 39.044 38.487 0.253 0.000 1.118 85 N HN 0.056 nan 8.380 nan 0.000 0.438 86 D N -1.404 119.072 120.400 0.127 0.000 2.699 86 D HA -0.180 4.456 4.640 -0.006 0.000 0.239 86 D C -0.799 175.533 176.300 0.053 0.000 1.136 86 D CA 0.890 54.944 54.000 0.091 0.000 0.668 86 D CB -1.495 39.377 40.800 0.121 0.000 1.060 86 D HN 0.674 nan 8.370 nan 0.000 0.429 87 N N -0.514 118.192 118.700 0.010 0.000 3.061 87 N HA 0.460 5.196 4.740 -0.006 0.000 0.346 87 N C -0.028 175.428 175.510 -0.091 0.000 1.392 87 N CA -0.730 52.311 53.050 -0.015 0.000 0.762 87 N CB 0.676 39.172 38.487 0.015 0.000 1.367 87 N HN -0.112 nan 8.380 nan 0.000 0.607 88 Q N 0.669 120.404 119.800 -0.108 0.000 2.158 88 Q HA 0.346 4.682 4.340 -0.006 0.000 0.306 88 Q C -1.087 174.790 176.000 -0.205 0.000 0.878 88 Q CA -0.142 55.574 55.803 -0.145 0.000 1.136 88 Q CB 0.155 28.846 28.738 -0.079 0.000 1.253 88 Q HN 0.439 nan 8.270 nan 0.000 0.441 89 L N 0.842 121.863 121.223 -0.337 0.000 2.380 89 L HA 0.151 4.487 4.340 -0.006 0.000 0.273 89 L C 1.484 178.080 176.870 -0.456 0.000 1.138 89 L CA 0.002 54.632 54.840 -0.349 0.000 0.832 89 L CB 0.676 42.519 42.059 -0.360 0.000 1.124 89 L HN -0.155 nan 8.230 nan 0.000 0.454 90 K N 1.102 121.427 120.400 -0.124 0.000 2.284 90 K HA 0.157 4.473 4.320 -0.006 0.000 0.198 90 K C 0.466 177.251 176.600 0.309 0.000 1.048 90 K CA 0.448 56.752 56.287 0.029 0.000 0.987 90 K CB 0.560 33.082 32.500 0.036 0.000 0.800 90 K HN 0.797 nan 8.250 nan 0.000 0.486 91 S N -0.680 115.256 115.700 0.393 0.000 2.683 91 S HA 0.496 4.962 4.470 -0.006 0.000 0.269 91 S C -1.353 173.496 174.600 0.415 0.000 1.165 91 S CA -1.012 57.464 58.200 0.460 0.000 0.840 91 S CB 1.208 64.540 63.200 0.220 0.000 1.169 91 S HN -0.103 nan 8.310 nan 0.000 0.490 92 I N 1.837 122.535 120.570 0.213 0.000 2.466 92 I HA 0.504 4.670 4.170 -0.006 0.000 0.289 92 I C -2.644 173.446 176.117 -0.046 0.000 1.026 92 I CA -2.123 59.219 61.300 0.071 0.000 1.078 92 I CB 1.308 39.255 38.000 -0.088 0.000 1.249 92 I HN 0.511 nan 8.210 nan 0.000 0.429 93 P HA 0.106 nan 4.420 nan 0.000 0.266 93 P C -0.048 176.958 177.300 -0.490 0.000 1.195 93 P CA -0.276 62.692 63.100 -0.220 0.000 0.768 93 P CB 0.530 32.114 31.700 -0.194 0.000 0.838 94 R N 2.074 122.292 120.500 -0.470 0.000 2.502 94 R HA 0.223 4.559 4.340 -0.006 0.000 0.292 94 R C 1.285 177.047 176.300 -0.898 0.000 0.998 94 R CA 1.421 57.069 56.100 -0.754 0.000 1.056 94 R CB -0.828 29.279 30.300 -0.322 0.000 0.939 94 R HN 0.858 nan 8.270 nan 0.000 0.411 95 G N 2.414 110.252 108.800 -1.603 0.000 2.153 95 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.252 95 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.252 95 G C 0.840 175.509 174.900 -0.385 0.000 0.994 95 G CA 0.479 45.179 45.100 -0.667 0.000 0.698 95 G HN 0.796 nan 8.290 nan 0.000 0.521 96 A N -0.233 122.251 122.820 -0.560 0.000 1.908 96 A HA 0.238 4.554 4.320 -0.006 0.000 0.218 96 A C 1.861 179.498 177.584 0.089 0.000 1.181 96 A CA 2.203 54.095 52.037 -0.241 0.000 0.627 96 A CB -0.427 18.361 19.000 -0.354 0.000 0.818 96 A HN 0.720 nan 8.150 nan 0.000 0.445 97 F N 0.537 120.487 119.950 -0.000 0.000 2.780 97 F HA 0.068 4.591 4.527 -0.007 0.000 0.299 97 F C 1.520 177.383 175.800 0.105 0.000 1.146 97 F CA -0.256 57.693 58.000 -0.085 0.000 1.428 97 F CB -0.814 37.799 39.000 -0.646 0.000 1.115 97 F HN 0.177 nan 8.300 nan 0.000 0.583 98 D N 0.665 121.246 120.400 0.302 0.000 2.133 98 D HA -0.212 4.424 4.640 -0.006 0.000 0.192 98 D C 1.581 178.023 176.300 0.237 0.000 1.001 98 D CA 1.459 55.631 54.000 0.286 0.000 0.844 98 D CB -0.422 40.496 40.800 0.197 0.000 0.944 98 D HN 0.188 nan 8.370 nan 0.000 0.447 99 N N -0.214 118.602 118.700 0.193 0.000 2.521 99 N HA 0.031 4.767 4.740 -0.006 0.000 0.188 99 N C 0.270 175.876 175.510 0.160 0.000 1.146 99 N CA 0.045 53.191 53.050 0.160 0.000 0.893 99 N CB -0.016 38.553 38.487 0.136 0.000 0.975 99 N HN 0.221 nan 8.380 nan 0.000 0.451 100 L N 1.783 123.117 121.223 0.184 0.000 2.533 100 L HA 0.145 4.481 4.340 -0.006 0.000 0.239 100 L C 1.332 178.292 176.870 0.149 0.000 1.376 100 L CA -0.117 54.807 54.840 0.141 0.000 1.240 100 L CB -0.264 41.853 42.059 0.096 0.000 1.487 100 L HN 0.224 nan 8.230 nan 0.000 0.419 101 R N -1.956 118.628 120.500 0.139 0.000 2.280 101 R HA -0.021 4.315 4.340 -0.006 0.000 0.207 101 R C 1.302 177.674 176.300 0.119 0.000 1.043 101 R CA 0.753 56.937 56.100 0.140 0.000 1.006 101 R CB -0.239 30.132 30.300 0.119 0.000 0.885 101 R HN 0.214 nan 8.270 nan 0.000 0.467 102 S N 0.674 116.432 115.700 0.097 0.000 2.556 102 S HA 0.127 4.594 4.470 -0.006 0.000 0.216 102 S C 0.212 174.865 174.600 0.089 0.000 0.970 102 S CA -0.564 57.686 58.200 0.083 0.000 0.912 102 S CB 0.075 63.312 63.200 0.062 0.000 0.790 102 S HN 0.157 nan 8.310 nan 0.000 0.504 103 L N 3.505 124.787 121.223 0.098 0.000 2.513 103 L HA 0.130 4.467 4.340 -0.006 0.000 0.272 103 L C 1.314 178.248 176.870 0.108 0.000 1.187 103 L CA 0.885 55.773 54.840 0.080 0.000 0.895 103 L CB 0.607 42.699 42.059 0.055 0.000 1.147 103 L HN 0.250 nan 8.230 nan 0.000 0.483 104 T N -0.629 113.981 114.554 0.094 0.000 2.964 104 T HA 0.293 4.639 4.350 -0.006 0.000 0.250 104 T C 0.152 174.723 174.700 -0.215 0.000 0.982 104 T CA -0.047 62.074 62.100 0.035 0.000 0.959 104 T CB -0.056 68.858 68.868 0.076 0.000 1.141 104 T HN 0.565 nan 8.240 nan 0.000 0.494 105 H N 0.054 119.049 119.070 -0.126 0.000 2.782 105 H HA 0.752 5.304 4.556 -0.007 0.000 0.347 105 H C -1.425 173.712 175.328 -0.318 0.000 1.038 105 H CA -0.772 55.039 56.048 -0.394 0.000 1.255 105 H CB 1.995 31.308 29.762 -0.748 0.000 1.623 105 H HN 0.245 nan 8.280 nan 0.000 0.525 106 I N 2.428 122.840 120.570 -0.264 0.000 2.608 106 I HA 0.360 4.526 4.170 -0.006 0.000 0.295 106 I C -1.241 174.748 176.117 -0.214 0.000 1.049 106 I CA -0.757 60.451 61.300 -0.153 0.000 1.063 106 I CB 1.648 39.533 38.000 -0.192 0.000 1.248 106 I HN 0.527 nan 8.210 nan 0.000 0.424 107 W N 7.739 129.075 121.300 0.060 0.000 2.587 107 W HA 0.421 5.076 4.660 -0.008 0.000 0.324 107 W C -0.270 176.322 176.519 0.123 0.000 1.040 107 W CA -0.446 56.960 57.345 0.101 0.000 1.222 107 W CB 1.904 31.420 29.460 0.093 0.000 1.381 107 W HN 0.464 nan 8.180 nan 0.000 0.483 108 L N 3.324 124.749 121.223 0.337 0.000 3.017 108 L HA 0.078 4.414 4.340 -0.006 0.000 0.265 108 L C 1.083 178.250 176.870 0.496 0.000 1.128 108 L CA 0.023 55.108 54.840 0.408 0.000 0.984 108 L CB 0.294 42.505 42.059 0.253 0.000 1.464 108 L HN 0.283 nan 8.230 nan 0.000 0.556 109 L N -1.434 119.966 121.223 0.295 0.000 2.473 109 L HA 0.233 4.569 4.340 -0.006 0.000 0.265 109 L C 0.083 177.047 176.870 0.157 0.000 1.243 109 L CA -0.485 54.477 54.840 0.204 0.000 0.822 109 L CB -0.074 41.973 42.059 -0.020 0.000 1.101 109 L HN 0.185 nan 8.230 nan 0.000 0.507 110 N N 0.412 119.175 118.700 0.106 0.000 2.714 110 N HA -0.241 4.495 4.740 -0.006 0.000 0.252 110 N C -1.299 174.193 175.510 -0.029 0.000 1.014 110 N CA 1.089 54.176 53.050 0.063 0.000 0.735 110 N CB -1.743 36.814 38.487 0.117 0.000 0.924 110 N HN 0.830 nan 8.380 nan 0.000 0.540 111 N N -0.077 118.524 118.700 -0.165 0.000 2.314 111 N HA 0.413 5.149 4.740 -0.006 0.000 0.304 111 N C -2.464 172.705 175.510 -0.567 0.000 1.073 111 N CA -1.513 51.193 53.050 -0.574 0.000 0.822 111 N CB 1.490 39.211 38.487 -1.277 0.000 1.280 111 N HN -0.080 nan 8.380 nan 0.000 0.489 112 P HA 0.054 nan 4.420 nan 0.000 0.226 112 P C -0.926 176.273 177.300 -0.168 0.000 1.783 112 P CA -0.302 62.671 63.100 -0.211 0.000 0.980 112 P CB -0.633 30.988 31.700 -0.132 0.000 1.967 113 W N 1.028 122.351 121.300 0.038 0.000 2.443 113 W HA 0.000 4.665 4.660 0.007 0.000 0.335 113 W C 0.907 177.442 176.519 0.027 0.000 1.382 113 W CA -0.273 57.094 57.345 0.036 0.000 1.305 113 W CB 0.046 29.529 29.460 0.038 0.000 1.283 113 W HN 0.211 nan 8.180 nan 0.000 0.567 114 D N 3.803 124.356 120.400 0.255 0.000 2.441 114 D HA 0.133 4.769 4.640 -0.006 0.000 0.221 114 D C 0.258 176.636 176.300 0.131 0.000 1.156 114 D CA -0.252 53.834 54.000 0.144 0.000 0.896 114 D CB 0.552 41.413 40.800 0.101 0.000 1.028 114 D HN 0.380 nan 8.370 nan 0.000 0.509 115 c N 2.827 121.492 118.600 0.109 0.000 2.514 115 c HA 0.187 4.753 4.570 -0.006 0.000 0.271 115 c C 2.333 176.455 174.090 0.054 0.000 1.399 115 c CA 0.555 56.932 56.329 0.080 0.000 1.765 115 c CB -0.862 41.690 42.510 0.070 0.000 1.893 115 c HN 0.766 nan 8.230 nan 0.000 0.531 116 A N -1.065 121.785 122.820 0.050 0.000 2.167 116 A HA 0.035 4.351 4.320 -0.006 0.000 0.214 116 A C 1.081 178.686 177.584 0.035 0.000 1.151 116 A CA 0.791 52.850 52.037 0.036 0.000 0.735 116 A CB -0.390 18.628 19.000 0.031 0.000 0.802 116 A HN 0.659 nan 8.150 nan 0.000 0.467 117 c N -0.857 117.770 118.600 0.045 0.000 2.329 117 c HA 0.601 5.167 4.570 -0.006 0.000 0.329 117 c C 1.826 175.943 174.090 0.045 0.000 1.275 117 c CA -0.016 56.338 56.329 0.042 0.000 1.726 117 c CB 0.513 43.050 42.510 0.044 0.000 2.291 117 c HN 0.424 nan 8.230 nan 0.000 0.514 118 S N 2.848 118.570 115.700 0.036 0.000 2.465 118 S HA -0.136 4.330 4.470 -0.006 0.000 0.241 118 S C 1.130 175.757 174.600 0.044 0.000 1.000 118 S CA 1.900 60.121 58.200 0.035 0.000 0.964 118 S CB -0.323 62.894 63.200 0.027 0.000 0.763 118 S HN 0.897 nan 8.310 nan 0.000 0.512 119 D N 1.146 121.575 120.400 0.049 0.000 2.178 119 D HA -0.036 4.600 4.640 -0.006 0.000 0.201 119 D C 1.598 177.945 176.300 0.079 0.000 0.980 119 D CA 0.389 54.423 54.000 0.058 0.000 0.842 119 D CB -0.269 40.564 40.800 0.056 0.000 0.948 119 D HN 0.253 nan 8.370 nan 0.000 0.472 120 I N 0.671 121.290 120.570 0.081 0.000 2.530 120 I HA -0.173 3.994 4.170 -0.006 0.000 0.257 120 I C 1.886 178.026 176.117 0.038 0.000 1.179 120 I CA 0.709 62.052 61.300 0.071 0.000 1.440 120 I CB -0.276 37.769 38.000 0.075 0.000 1.087 120 I HN 0.047 nan 8.210 nan 0.000 0.440 121 L N -1.331 119.923 121.223 0.050 0.000 2.079 121 L HA -0.296 4.040 4.340 -0.006 0.000 0.210 121 L C 2.488 179.395 176.870 0.062 0.000 1.081 121 L CA 1.673 56.539 54.840 0.043 0.000 0.752 121 L CB -1.002 41.087 42.059 0.049 0.000 0.896 121 L HN 0.288 nan 8.230 nan 0.000 0.433 122 Y N 0.531 120.822 120.300 -0.015 0.000 2.165 122 Y HA -0.312 4.234 4.550 -0.008 0.000 0.286 122 Y C 2.337 178.240 175.900 0.006 0.000 1.155 122 Y CA 1.893 59.984 58.100 -0.014 0.000 1.164 122 Y CB -0.155 38.264 38.460 -0.070 0.000 0.978 122 Y HN 0.069 nan 8.280 nan 0.000 0.513 123 L N -0.196 120.932 121.223 -0.158 0.000 2.068 123 L HA -0.056 4.281 4.340 -0.006 0.000 0.204 123 L C 2.763 179.539 176.870 -0.157 0.000 1.076 123 L CA 2.088 56.786 54.840 -0.237 0.000 0.753 123 L CB -1.452 40.445 42.059 -0.270 0.000 0.910 123 L HN 0.391 nan 8.230 nan 0.000 0.439 124 S N -0.141 115.479 115.700 -0.132 0.000 2.368 124 S HA -0.327 4.139 4.470 -0.006 0.000 0.226 124 S C 2.239 176.784 174.600 -0.092 0.000 1.044 124 S CA 1.991 60.127 58.200 -0.106 0.000 1.062 124 S CB -0.417 62.742 63.200 -0.069 0.000 0.931 124 S HN 0.577 nan 8.310 nan 0.000 0.440 125 R N -1.139 119.311 120.500 -0.083 0.000 2.075 125 R HA -0.056 4.280 4.340 -0.006 0.000 0.232 125 R C 2.172 178.434 176.300 -0.064 0.000 1.126 125 R CA 1.635 57.694 56.100 -0.069 0.000 0.963 125 R CB -0.607 29.673 30.300 -0.034 0.000 0.858 125 R HN 0.682 nan 8.270 nan 0.000 0.435 126 W N 1.409 122.509 121.300 -0.333 0.000 2.363 126 W HA -0.125 4.533 4.660 -0.004 0.000 0.296 126 W C 1.598 178.053 176.519 -0.107 0.000 1.212 126 W CA 1.349 58.530 57.345 -0.273 0.000 1.260 126 W CB -0.068 29.045 29.460 -0.578 0.000 1.131 126 W HN -0.031 nan 8.180 nan 0.000 0.530 127 I N -0.579 119.987 120.570 -0.007 0.000 2.233 127 I HA -0.302 3.864 4.170 -0.006 0.000 0.243 127 I C 2.572 178.535 176.117 -0.257 0.000 1.093 127 I CA 1.457 62.663 61.300 -0.156 0.000 1.380 127 I CB -0.990 36.957 38.000 -0.089 0.000 1.067 127 I HN -0.217 nan 8.210 nan 0.000 0.413 128 S N 0.303 115.887 115.700 -0.192 0.000 2.387 128 S HA -0.268 4.199 4.470 -0.006 0.000 0.230 128 S C 1.894 176.360 174.600 -0.223 0.000 1.035 128 S CA 1.507 59.601 58.200 -0.177 0.000 1.014 128 S CB -0.281 62.840 63.200 -0.132 0.000 0.836 128 S HN 0.484 nan 8.310 nan 0.000 0.466 129 Q N -0.600 119.028 119.800 -0.288 0.000 2.435 129 Q HA 0.033 4.369 4.340 -0.006 0.000 0.207 129 Q C -0.155 175.292 176.000 -0.922 0.000 0.956 129 Q CA 0.743 56.275 55.803 -0.452 0.000 0.917 129 Q CB 0.166 28.656 28.738 -0.412 0.000 0.997 129 Q HN 0.602 nan 8.270 nan 0.000 0.497 130 H N -0.856 117.644 119.070 -0.950 0.000 2.616 130 H HA 0.133 4.685 4.556 -0.006 0.000 0.229 130 H C -1.973 172.547 175.328 -1.346 0.000 1.418 130 H CA -1.579 53.504 56.048 -1.609 0.000 1.248 130 H CB 0.667 29.377 29.762 -1.754 0.000 1.822 130 H HN 0.072 nan 8.280 nan 0.000 0.522 131 P HA -0.097 nan 4.420 nan 0.000 0.242 131 P C 0.384 177.478 177.300 -0.342 0.000 1.197 131 P CA 0.530 63.400 63.100 -0.383 0.000 0.765 131 P CB -0.245 31.380 31.700 -0.124 0.000 0.936 132 W N -1.587 119.576 121.300 -0.229 0.000 3.239 132 W HA 0.438 5.095 4.660 -0.004 0.000 0.348 132 W C 1.016 177.415 176.519 -0.199 0.000 1.183 132 W CA -0.268 56.937 57.345 -0.234 0.000 1.819 132 W CB -0.962 28.394 29.460 -0.173 0.000 1.091 132 W HN -0.261 nan 8.180 nan 0.000 0.629 133 L N 0.653 121.566 121.223 -0.517 0.000 2.609 133 L HA 0.239 4.575 4.340 -0.006 0.000 0.230 133 L C 0.240 177.023 176.870 -0.145 0.000 1.087 133 L CA -0.068 54.587 54.840 -0.307 0.000 0.874 133 L CB 0.357 42.132 42.059 -0.474 0.000 1.114 133 L HN -0.273 nan 8.230 nan 0.000 0.488 134 V N 0.952 120.711 119.914 -0.258 0.000 2.348 134 V HA 0.271 4.387 4.120 -0.006 0.000 0.270 134 V C -0.463 175.435 176.094 -0.328 0.000 1.037 134 V CA -0.240 61.943 62.300 -0.195 0.000 0.872 134 V CB 0.752 32.495 31.823 -0.134 0.000 1.002 134 V HN -0.067 nan 8.190 nan 0.000 0.464 135 F N 2.539 122.183 119.950 -0.509 0.000 2.470 135 F HA 0.798 5.321 4.527 -0.007 0.000 0.329 135 F C 0.988 176.630 175.800 -0.264 0.000 1.072 135 F CA -0.201 57.519 58.000 -0.467 0.000 0.989 135 F CB 1.856 40.401 39.000 -0.758 0.000 1.193 135 F HN 0.563 nan 8.300 nan 0.000 0.481 136 G N 0.227 109.091 108.800 0.107 0.000 2.782 136 G HA2 0.142 4.098 3.960 -0.006 0.000 0.201 136 G HA3 0.142 4.098 3.960 -0.006 0.000 0.201 136 G C -0.242 174.869 174.900 0.352 0.000 1.374 136 G CA -0.185 44.982 45.100 0.111 0.000 1.039 136 G HN 0.520 nan 8.290 nan 0.000 0.576 137 Y N -0.298 120.175 120.300 0.289 0.000 2.583 137 Y HA 0.252 4.796 4.550 -0.009 0.000 0.293 137 Y C 1.713 177.737 175.900 0.206 0.000 1.157 137 Y CA 0.178 58.413 58.100 0.225 0.000 1.315 137 Y CB -0.433 38.102 38.460 0.124 0.000 1.021 137 Y HN 0.063 nan 8.280 nan 0.000 0.536 138 L N -1.756 119.675 121.223 0.348 0.000 2.692 138 L HA 0.246 4.582 4.340 -0.006 0.000 0.213 138 L C 0.834 177.896 176.870 0.320 0.000 1.546 138 L CA -0.564 54.437 54.840 0.267 0.000 2.855 138 L CB -0.270 41.896 42.059 0.178 0.000 2.652 138 L HN -0.165 nan 8.230 nan 0.000 0.901 139 N N -0.033 118.802 118.700 0.224 0.000 2.645 139 N HA 0.290 5.026 4.740 -0.006 0.000 0.308 139 N C -0.724 174.760 175.510 -0.044 0.000 1.335 139 N CA -0.536 52.656 53.050 0.237 0.000 0.909 139 N CB 0.082 38.659 38.487 0.150 0.000 1.109 139 N HN -0.022 nan 8.380 nan 0.000 0.555 140 L N 1.374 122.325 121.223 -0.454 0.000 2.540 140 L HA 0.066 4.402 4.340 -0.006 0.000 0.276 140 L C -0.405 176.200 176.870 -0.441 0.000 1.212 140 L CA 0.941 55.220 54.840 -0.935 0.000 0.893 140 L CB -0.282 41.288 42.059 -0.814 0.000 1.138 140 L HN 0.449 nan 8.230 nan 0.000 0.491 141 D N 2.193 122.358 120.400 -0.392 0.000 2.474 141 D HA 0.089 4.725 4.640 -0.006 0.000 0.234 141 D C 0.623 176.871 176.300 -0.088 0.000 1.323 141 D CA -0.149 53.748 54.000 -0.172 0.000 0.915 141 D CB 0.272 41.021 40.800 -0.086 0.000 1.487 141 D HN 0.785 nan 8.370 nan 0.000 0.524 142 H N 0.408 119.348 119.070 -0.218 0.000 2.560 142 H HA 0.014 4.566 4.556 -0.006 0.000 0.283 142 H C 0.014 175.263 175.328 -0.132 0.000 1.028 142 H CA 0.471 56.404 56.048 -0.191 0.000 1.221 142 H CB 0.508 30.142 29.762 -0.213 0.000 1.363 142 H HN 0.037 nan 8.280 nan 0.000 0.594 143 D N 0.763 121.194 120.400 0.052 0.000 2.349 143 D HA -0.077 4.559 4.640 -0.006 0.000 0.215 143 D C 2.131 178.417 176.300 -0.023 0.000 1.016 143 D CA 0.881 54.856 54.000 -0.043 0.000 0.870 143 D CB 0.176 40.973 40.800 -0.004 0.000 0.917 143 D HN 0.594 nan 8.370 nan 0.000 0.524 144 S N -0.222 115.469 115.700 -0.015 0.000 2.447 144 S HA 0.044 4.510 4.470 -0.006 0.000 0.233 144 S C 1.244 175.871 174.600 0.046 0.000 1.006 144 S CA 0.055 58.254 58.200 -0.001 0.000 0.957 144 S CB -0.052 63.133 63.200 -0.026 0.000 0.773 144 S HN 0.166 nan 8.310 nan 0.000 0.507 145 A N 2.903 125.738 122.820 0.026 0.000 2.310 145 A HA 0.605 4.922 4.320 -0.006 0.000 0.300 145 A C 0.230 177.858 177.584 0.072 0.000 1.269 145 A CA -0.771 51.306 52.037 0.068 0.000 0.909 145 A CB 0.294 19.175 19.000 -0.198 0.000 1.144 145 A HN 0.335 nan 8.150 nan 0.000 0.540 146 R N 1.650 122.287 120.500 0.228 0.000 2.637 146 R HA 0.362 4.698 4.340 -0.006 0.000 0.291 146 R C -0.868 175.574 176.300 0.237 0.000 0.963 146 R CA -0.525 55.673 56.100 0.164 0.000 0.901 146 R CB 1.229 31.600 30.300 0.119 0.000 1.160 146 R HN 0.717 nan 8.270 nan 0.000 0.457 147 c N 2.348 121.039 118.600 0.151 0.000 2.633 147 c HA 0.051 4.617 4.570 -0.006 0.000 0.415 147 c C 1.225 175.383 174.090 0.113 0.000 1.393 147 c CA -0.414 56.002 56.329 0.145 0.000 1.700 147 c CB -0.828 41.734 42.510 0.086 0.000 2.541 147 c HN 0.771 nan 8.230 nan 0.000 0.603 148 S N 2.336 118.099 115.700 0.105 0.000 2.563 148 S HA 0.409 4.875 4.470 -0.006 0.000 0.284 148 S C 1.304 175.932 174.600 0.047 0.000 1.331 148 S CA 0.160 58.395 58.200 0.059 0.000 1.047 148 S CB 0.302 63.522 63.200 0.033 0.000 0.859 148 S HN 2.001 nan 8.310 nan 0.000 0.514 149 G N 1.429 110.251 108.800 0.036 0.000 2.189 149 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.267 149 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.267 149 G C 0.703 175.621 174.900 0.031 0.000 0.975 149 G CA 1.371 46.489 45.100 0.030 0.000 0.644 149 G HN 1.446 nan 8.290 nan 0.000 0.537 150 T N -4.558 110.018 114.554 0.037 0.000 3.238 150 T HA 0.266 4.613 4.350 -0.006 0.000 0.242 150 T C 1.135 175.854 174.700 0.030 0.000 0.980 150 T CA 1.234 63.354 62.100 0.032 0.000 1.235 150 T CB 0.049 68.937 68.868 0.033 0.000 1.069 150 T HN 1.151 nan 8.240 nan 0.000 0.407 151 N N 1.399 120.121 118.700 0.037 0.000 3.003 151 N HA -0.162 4.574 4.740 -0.006 0.000 0.237 151 N C -0.364 175.160 175.510 0.022 0.000 0.969 151 N CA 0.881 53.950 53.050 0.032 0.000 0.941 151 N CB -1.405 37.097 38.487 0.026 0.000 1.098 151 N HN 0.838 nan 8.380 nan 0.000 0.563 152 T N -0.428 114.139 114.554 0.022 0.000 2.829 152 T HA 0.625 4.971 4.350 -0.006 0.000 0.282 152 T C -2.831 171.870 174.700 0.002 0.000 0.990 152 T CA -1.401 60.703 62.100 0.006 0.000 1.028 152 T CB 2.184 71.053 68.868 0.001 0.000 0.951 152 T HN -0.082 nan 8.240 nan 0.000 0.460 153 P HA 0.136 nan 4.420 nan 0.000 0.268 153 P C 1.164 178.424 177.300 -0.066 0.000 1.205 153 P CA -0.480 62.585 63.100 -0.059 0.000 0.771 153 P CB 0.627 32.256 31.700 -0.118 0.000 0.858 154 V N 4.638 124.503 119.914 -0.080 0.000 2.287 154 V HA -0.300 3.816 4.120 -0.006 0.000 0.248 154 V C 2.531 178.551 176.094 -0.122 0.000 1.053 154 V CA 2.418 64.656 62.300 -0.104 0.000 1.027 154 V CB -1.224 30.470 31.823 -0.214 0.000 0.646 154 V HN 0.689 nan 8.190 nan 0.000 0.447 155 R N 1.910 122.313 120.500 -0.162 0.000 2.174 155 R HA -0.202 4.134 4.340 -0.006 0.000 0.253 155 R C 1.765 177.980 176.300 -0.142 0.000 1.165 155 R CA 2.094 58.089 56.100 -0.175 0.000 0.984 155 R CB -0.742 29.397 30.300 -0.268 0.000 0.873 155 R HN 0.443 nan 8.270 nan 0.000 0.456 156 A N 1.364 124.109 122.820 -0.126 0.000 2.291 156 A HA 0.265 4.581 4.320 -0.006 0.000 0.220 156 A C 0.288 177.838 177.584 -0.057 0.000 1.262 156 A CA -0.235 51.747 52.037 -0.091 0.000 0.867 156 A CB 0.271 19.220 19.000 -0.085 0.000 0.888 156 A HN 0.126 nan 8.150 nan 0.000 0.487 157 V N 2.062 121.944 119.914 -0.053 0.000 2.461 157 V HA 0.312 4.429 4.120 -0.006 0.000 0.275 157 V C 0.781 176.859 176.094 -0.026 0.000 1.047 157 V CA 0.110 62.392 62.300 -0.030 0.000 0.955 157 V CB 1.026 32.837 31.823 -0.021 0.000 0.988 157 V HN 0.593 nan 8.190 nan 0.000 0.471 158 T N 1.743 116.287 114.554 -0.016 0.000 2.927 158 T HA 0.354 4.700 4.350 -0.006 0.000 0.281 158 T C 0.956 175.654 174.700 -0.002 0.000 0.998 158 T CA -0.719 61.374 62.100 -0.011 0.000 1.019 158 T CB 1.784 70.645 68.868 -0.011 0.000 1.061 158 T HN 0.562 nan 8.240 nan 0.000 0.518 159 K N 0.433 120.833 120.400 0.001 0.000 2.057 159 K HA -0.070 4.246 4.320 -0.006 0.000 0.207 159 K C 2.432 179.036 176.600 0.008 0.000 1.049 159 K CA 1.218 57.509 56.287 0.007 0.000 0.931 159 K CB -0.793 31.712 32.500 0.008 0.000 0.714 159 K HN 0.730 nan 8.250 nan 0.000 0.440 160 A N 1.190 124.013 122.820 0.005 0.000 1.908 160 A HA -0.182 4.135 4.320 -0.006 0.000 0.218 160 A C 2.040 179.628 177.584 0.007 0.000 1.181 160 A CA 2.329 54.369 52.037 0.005 0.000 0.627 160 A CB -0.857 18.145 19.000 0.003 0.000 0.818 160 A HN 0.569 nan 8.150 nan 0.000 0.445 161 S N -0.581 115.122 115.700 0.006 0.000 2.537 161 S HA 0.014 4.480 4.470 -0.006 0.000 0.240 161 S C 0.910 175.517 174.600 0.012 0.000 0.981 161 S CA 1.020 59.224 58.200 0.008 0.000 0.948 161 S CB -1.214 61.989 63.200 0.005 0.000 0.759 161 S HN 0.892 nan 8.310 nan 0.000 0.531 162 T N -0.821 113.741 114.554 0.013 0.000 2.918 162 T HA 0.658 5.004 4.350 -0.006 0.000 0.286 162 T C -0.583 174.128 174.700 0.017 0.000 1.026 162 T CA -0.607 61.504 62.100 0.018 0.000 1.031 162 T CB 1.853 70.735 68.868 0.022 0.000 1.046 162 T HN 0.137 nan 8.240 nan 0.000 0.479 163 S N 1.937 117.648 115.700 0.019 0.000 2.521 163 S HA 0.570 5.036 4.470 -0.006 0.000 0.295 163 S C -2.021 172.590 174.600 0.018 0.000 1.098 163 S CA -1.802 56.408 58.200 0.016 0.000 0.999 163 S CB 1.841 65.049 63.200 0.015 0.000 1.034 163 S HN 0.641 nan 8.310 nan 0.000 0.483 164 P HA -0.012 nan 4.420 nan 0.000 0.233 164 P C 1.274 178.581 177.300 0.013 0.000 1.167 164 P CA 0.724 63.833 63.100 0.015 0.000 0.770 164 P CB -0.137 31.570 31.700 0.012 0.000 0.837 165 S N 0.736 116.444 115.700 0.012 0.000 2.387 165 S HA -0.051 4.416 4.470 -0.006 0.000 0.226 165 S C 1.772 176.379 174.600 0.012 0.000 1.026 165 S CA 0.766 58.973 58.200 0.011 0.000 0.972 165 S CB -0.836 62.370 63.200 0.010 0.000 0.814 165 S HN 0.126 nan 8.310 nan 0.000 0.477 166 K N 0.607 121.016 120.400 0.016 0.000 2.525 166 K HA 0.234 4.550 4.320 -0.006 0.000 0.192 166 K C 0.331 176.943 176.600 0.020 0.000 1.029 166 K CA -0.139 56.159 56.287 0.018 0.000 1.029 166 K CB -0.441 32.071 32.500 0.021 0.000 0.814 166 K HN 0.395 nan 8.250 nan 0.000 0.503 167 c N 0.000 118.611 118.600 0.019 0.000 2.653 167 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 167 c CA 0.000 56.341 56.329 0.020 0.000 1.963 167 c CB 0.000 42.522 42.510 0.020 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568