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 1wkq_1_B DATA FIRST_RESID 2 DATA SEQUENCE NHETFLKRAV TLACEGVNAG IGGPFGAVIV KDGAIIAEGQ NNVTTSNDPT DATA SEQUENCE AHAEVTAIRK ACKVLGAYQL DDCILYTSCE PCPMCLGAIY WARPKAVFYA DATA SEQUENCE AEHTDAAEAG FDDSFIYKEI DKPAEERTIP FYQVTLTEHL SPFQAWRNFA DATA SEQUENCE NKKEY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.227 175.510 -0.472 0.000 1.280 2 N CA 0.000 52.764 53.050 -0.477 0.000 0.885 2 N CB 0.000 38.224 38.487 -0.439 0.000 1.341 3 H N 1.111 120.067 119.070 -0.190 0.000 2.353 3 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 3 H C 1.645 176.838 175.328 -0.225 0.000 1.090 3 H CA 1.684 57.611 56.048 -0.201 0.000 1.327 3 H CB 0.002 29.534 29.762 -0.383 0.000 1.383 3 H HN 0.467 nan 8.280 nan 0.000 0.508 4 E N 0.285 120.447 120.200 -0.064 0.000 2.077 4 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 4 E C 1.885 178.391 176.600 -0.157 0.000 0.989 4 E CA 1.595 57.955 56.400 -0.067 0.000 0.800 4 E CB 0.168 29.834 29.700 -0.056 0.000 0.746 4 E HN 0.285 nan 8.360 nan 0.000 0.452 5 T N 0.295 114.668 114.554 -0.301 0.000 2.684 5 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 5 T C 1.335 175.814 174.700 -0.369 0.000 1.036 5 T CA 1.520 63.389 62.100 -0.385 0.000 1.148 5 T CB -0.337 68.153 68.868 -0.630 0.000 0.863 5 T HN 0.174 nan 8.240 nan 0.000 0.436 6 F N 0.449 120.164 119.950 -0.392 0.000 2.206 6 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 6 F C 1.998 177.587 175.800 -0.352 0.000 1.090 6 F CA -0.046 57.628 58.000 -0.544 0.000 1.323 6 F CB -0.901 37.347 39.000 -1.252 0.000 1.028 6 F HN 0.067 nan 8.300 nan 0.000 0.492 7 L N 0.455 121.635 121.223 -0.071 0.000 2.093 7 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 7 L C 2.127 179.041 176.870 0.073 0.000 1.085 7 L CA 1.774 56.687 54.840 0.123 0.000 0.755 7 L CB -0.714 41.464 42.059 0.198 0.000 0.904 7 L HN -0.015 nan 8.230 nan 0.000 0.435 8 K N -1.021 119.384 120.400 0.008 0.000 2.097 8 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 8 K C 2.224 178.832 176.600 0.014 0.000 1.049 8 K CA 1.279 57.568 56.287 0.003 0.000 0.933 8 K CB -0.155 32.324 32.500 -0.034 0.000 0.717 8 K HN 0.096 nan 8.250 nan 0.000 0.442 9 R N 1.403 121.911 120.500 0.013 0.000 2.081 9 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 9 R C 1.943 178.282 176.300 0.064 0.000 1.131 9 R CA 1.745 57.868 56.100 0.037 0.000 0.960 9 R CB -0.679 29.657 30.300 0.061 0.000 0.856 9 R HN 0.181 nan 8.270 nan 0.000 0.436 10 A N -0.212 122.664 122.820 0.094 0.000 1.902 10 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 10 A C 2.320 179.957 177.584 0.088 0.000 1.181 10 A CA 1.770 53.877 52.037 0.117 0.000 0.623 10 A CB -0.699 18.409 19.000 0.180 0.000 0.818 10 A HN 0.192 nan 8.150 nan 0.000 0.443 11 V N -0.267 119.691 119.914 0.074 0.000 2.343 11 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 11 V C 2.727 178.834 176.094 0.022 0.000 1.051 11 V CA 2.419 64.745 62.300 0.043 0.000 1.036 11 V CB -1.286 30.560 31.823 0.039 0.000 0.654 11 V HN 0.609 nan 8.190 nan 0.000 0.451 12 T N 0.502 115.070 114.554 0.024 0.000 2.720 12 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 12 T C 1.906 176.617 174.700 0.019 0.000 1.037 12 T CA 1.573 63.682 62.100 0.015 0.000 1.144 12 T CB -0.328 68.548 68.868 0.014 0.000 0.864 12 T HN 0.293 nan 8.240 nan 0.000 0.444 13 L N 0.652 121.894 121.223 0.032 0.000 2.083 13 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 13 L C 3.010 179.897 176.870 0.028 0.000 1.083 13 L CA 1.203 56.065 54.840 0.037 0.000 0.752 13 L CB -0.642 41.450 42.059 0.055 0.000 0.899 13 L HN 0.256 nan 8.230 nan 0.000 0.433 14 A N -0.838 121.994 122.820 0.020 0.000 1.877 14 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 14 A C 2.396 179.959 177.584 -0.036 0.000 1.186 14 A CA 1.931 53.958 52.037 -0.017 0.000 0.620 14 A CB -1.174 17.790 19.000 -0.060 0.000 0.822 14 A HN 0.544 nan 8.150 nan 0.000 0.443 15 C N -0.696 118.588 119.300 -0.026 0.000 2.446 15 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 15 C C 2.629 177.615 174.990 -0.006 0.000 1.275 15 C CA 1.084 60.089 59.018 -0.022 0.000 1.727 15 C CB -1.335 26.396 27.740 -0.015 0.000 2.010 15 C HN 0.675 nan 8.230 nan 0.000 0.486 16 E N 0.537 120.739 120.200 0.003 0.000 2.110 16 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 16 E C 2.388 178.997 176.600 0.015 0.000 0.988 16 E CA 1.229 57.635 56.400 0.010 0.000 0.804 16 E CB -0.356 29.353 29.700 0.015 0.000 0.745 16 E HN 0.743 nan 8.360 nan 0.000 0.458 17 G N 0.952 109.763 108.800 0.018 0.000 2.418 17 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 17 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 17 G C 1.738 176.653 174.900 0.026 0.000 1.158 17 G CA 0.765 45.882 45.100 0.027 0.000 0.771 17 G HN 0.118 nan 8.290 nan 0.000 0.545 18 V N 1.602 121.525 119.914 0.015 0.000 2.261 18 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 18 V C 2.543 178.649 176.094 0.021 0.000 1.047 18 V CA 1.895 64.207 62.300 0.021 0.000 1.015 18 V CB -0.446 31.380 31.823 0.005 0.000 0.642 18 V HN 0.326 nan 8.190 nan 0.000 0.446 19 N N 0.239 118.947 118.700 0.014 0.000 2.459 19 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 19 N C 1.493 177.013 175.510 0.016 0.000 1.046 19 N CA 1.270 54.327 53.050 0.013 0.000 0.904 19 N CB -0.106 38.386 38.487 0.008 0.000 0.964 19 N HN 0.514 nan 8.380 nan 0.000 0.444 20 A N -0.275 122.556 122.820 0.019 0.000 2.275 20 A HA 0.431 4.751 4.320 -0.000 0.000 0.212 20 A C 1.462 179.061 177.584 0.024 0.000 1.201 20 A CA 0.599 52.648 52.037 0.020 0.000 0.843 20 A CB -0.168 18.844 19.000 0.021 0.000 0.873 20 A HN 0.238 nan 8.150 nan 0.000 0.492 21 G N -0.355 108.462 108.800 0.028 0.000 2.143 21 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 21 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 21 G C 0.799 175.722 174.900 0.038 0.000 0.991 21 G CA 0.591 45.711 45.100 0.033 0.000 0.689 21 G HN 0.452 nan 8.290 nan 0.000 0.522 22 I N 0.017 120.611 120.570 0.039 0.000 2.286 22 I HA 0.310 4.480 4.170 -0.000 0.000 0.245 22 I C 1.889 178.039 176.117 0.054 0.000 1.104 22 I CA 1.796 63.122 61.300 0.043 0.000 1.397 22 I CB -0.118 37.907 38.000 0.041 0.000 1.072 22 I HN 0.628 nan 8.210 nan 0.000 0.417 23 G N -0.914 107.923 108.800 0.062 0.000 2.435 23 G HA2 0.375 4.335 3.960 -0.000 0.000 0.228 23 G HA3 0.375 4.335 3.960 -0.000 0.000 0.228 23 G C -0.571 174.388 174.900 0.098 0.000 1.198 23 G CA -0.177 44.972 45.100 0.082 0.000 0.948 23 G HN 0.269 nan 8.290 nan 0.000 0.487 24 G N -0.131 108.745 108.800 0.126 0.000 2.651 24 G HA2 0.535 4.495 3.960 -0.000 0.000 0.260 24 G HA3 0.535 4.495 3.960 -0.000 0.000 0.260 24 G C -1.799 173.127 174.900 0.042 0.000 1.216 24 G CA -0.655 44.539 45.100 0.156 0.000 0.913 24 G HN 0.464 nan 8.290 nan 0.000 0.535 25 P HA 0.220 nan 4.420 nan 0.000 0.225 25 P C -1.211 175.496 177.300 -0.988 0.000 1.768 25 P CA 0.176 62.970 63.100 -0.510 0.000 0.943 25 P CB -0.641 30.781 31.700 -0.463 0.000 1.936 26 F N -0.076 119.819 119.950 -0.092 0.000 2.581 26 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 26 F C 0.577 176.360 175.800 -0.028 0.000 1.113 26 F CA -0.652 57.300 58.000 -0.080 0.000 0.935 26 F CB 2.428 41.325 39.000 -0.171 0.000 1.232 26 F HN -0.016 nan 8.300 nan 0.000 0.445 27 G N 0.661 109.564 108.800 0.171 0.000 2.659 27 G HA2 0.849 4.809 3.960 -0.000 0.000 0.296 27 G HA3 0.849 4.809 3.960 -0.000 0.000 0.296 27 G C -2.105 172.887 174.900 0.153 0.000 1.369 27 G CA -0.923 44.256 45.100 0.131 0.000 0.937 27 G HN 0.933 nan 8.290 nan 0.000 0.485 28 A N -0.163 122.739 122.820 0.137 0.000 2.572 28 A HA 0.860 5.180 4.320 -0.000 0.000 0.295 28 A C -1.471 176.196 177.584 0.139 0.000 1.072 28 A CA -0.586 51.543 52.037 0.154 0.000 0.691 28 A CB 2.022 21.104 19.000 0.138 0.000 1.291 28 A HN 1.462 nan 8.150 nan 0.000 0.404 29 V N 1.840 121.857 119.914 0.173 0.000 2.760 29 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 29 V C -0.798 175.389 176.094 0.154 0.000 1.077 29 V CA -0.239 62.143 62.300 0.137 0.000 0.910 29 V CB 1.848 33.747 31.823 0.127 0.000 1.008 29 V HN 0.758 nan 8.190 nan 0.000 0.424 30 I N 4.131 124.741 120.570 0.068 0.000 2.406 30 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 30 I C -0.809 175.285 176.117 -0.038 0.000 0.999 30 I CA -0.799 60.526 61.300 0.041 0.000 1.124 30 I CB 2.075 40.092 38.000 0.027 0.000 1.289 30 I HN 0.276 nan 8.210 nan 0.000 0.441 31 V N 6.384 126.262 119.914 -0.060 0.000 2.555 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 31 V C -0.328 175.723 176.094 -0.071 0.000 1.038 31 V CA -0.740 61.454 62.300 -0.177 0.000 0.887 31 V CB 2.151 33.701 31.823 -0.456 0.000 0.991 31 V HN 0.639 nan 8.190 nan 0.000 0.434 32 K N 2.393 122.757 120.400 -0.061 0.000 2.513 32 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 32 K C -0.884 175.714 176.600 -0.003 0.000 0.939 32 K CA -0.509 55.769 56.287 -0.015 0.000 0.793 32 K CB 1.418 33.913 32.500 -0.009 0.000 1.241 32 K HN 0.750 nan 8.250 nan 0.000 0.431 33 D N 3.052 123.464 120.400 0.019 0.000 2.751 33 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 33 D C 0.604 176.929 176.300 0.042 0.000 1.149 33 D CA 1.823 55.841 54.000 0.029 0.000 0.682 33 D CB -1.107 39.706 40.800 0.021 0.000 1.068 33 D HN 1.108 nan 8.370 nan 0.000 0.429 34 G N -1.413 107.422 108.800 0.058 0.000 2.162 34 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.260 34 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.260 34 G C 0.329 175.308 174.900 0.132 0.000 0.976 34 G CA 0.748 45.924 45.100 0.127 0.000 0.655 34 G HN 1.263 nan 8.290 nan 0.000 0.533 35 A N -0.301 122.538 122.820 0.030 0.000 2.342 35 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 35 A C 0.137 177.682 177.584 -0.065 0.000 1.125 35 A CA -0.713 51.337 52.037 0.022 0.000 0.785 35 A CB 1.022 20.036 19.000 0.023 0.000 1.221 35 A HN 0.662 nan 8.150 nan 0.000 0.463 36 I N 3.545 124.087 120.570 -0.047 0.000 2.517 36 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 36 I C 1.335 177.435 176.117 -0.029 0.000 1.106 36 I CA 0.186 61.437 61.300 -0.082 0.000 1.402 36 I CB 0.774 38.765 38.000 -0.016 0.000 1.399 36 I HN 0.784 nan 8.210 nan 0.000 0.535 37 I N 3.676 124.227 120.570 -0.031 0.000 3.265 37 I HA 0.484 4.654 4.170 -0.000 0.000 0.282 37 I C 0.802 176.923 176.117 0.006 0.000 1.207 37 I CA 0.196 61.492 61.300 -0.007 0.000 1.449 37 I CB 0.260 38.256 38.000 -0.007 0.000 1.121 37 I HN 0.526 nan 8.210 nan 0.000 0.442 38 A N 0.709 123.535 122.820 0.009 0.000 2.605 38 A HA 0.727 5.047 4.320 -0.000 0.000 0.294 38 A C -1.296 176.309 177.584 0.034 0.000 1.062 38 A CA -0.603 51.449 52.037 0.024 0.000 0.682 38 A CB 1.355 20.371 19.000 0.028 0.000 1.278 38 A HN 0.290 nan 8.150 nan 0.000 0.410 39 E N -0.374 119.851 120.200 0.042 0.000 2.336 39 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 39 E C -0.299 176.336 176.600 0.058 0.000 0.906 39 E CA -0.942 55.491 56.400 0.055 0.000 0.781 39 E CB 2.641 32.373 29.700 0.053 0.000 1.261 39 E HN 0.997 nan 8.360 nan 0.000 0.436 40 G N 0.950 109.792 108.800 0.070 0.000 2.667 40 G HA2 0.496 4.456 3.960 -0.000 0.000 0.298 40 G HA3 0.496 4.456 3.960 -0.000 0.000 0.298 40 G C -1.341 173.607 174.900 0.079 0.000 1.377 40 G CA -0.432 44.710 45.100 0.070 0.000 0.964 40 G HN 0.302 nan 8.290 nan 0.000 0.493 41 Q N 0.402 120.246 119.800 0.073 0.000 2.394 41 Q HA 0.287 4.627 4.340 -0.000 0.000 0.273 41 Q C -0.326 175.723 176.000 0.081 0.000 1.089 41 Q CA -1.051 54.799 55.803 0.079 0.000 0.812 41 Q CB 2.541 31.316 28.738 0.063 0.000 1.353 41 Q HN 0.619 nan 8.270 nan 0.000 0.438 42 N N 1.622 120.378 118.700 0.094 0.000 2.412 42 N HA -0.065 4.675 4.740 -0.000 0.000 0.258 42 N C -0.741 174.811 175.510 0.071 0.000 1.236 42 N CA 0.720 53.812 53.050 0.070 0.000 0.882 42 N CB 0.411 38.939 38.487 0.068 0.000 1.066 42 N HN 0.786 nan 8.380 nan 0.000 0.465 43 N N 1.485 120.228 118.700 0.072 0.000 2.475 43 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 43 N C 0.642 176.194 175.510 0.071 0.000 1.482 43 N CA -0.569 52.522 53.050 0.067 0.000 0.863 43 N CB 0.278 38.799 38.487 0.056 0.000 1.400 43 N HN 0.104 nan 8.380 nan 0.000 0.489 44 V N 0.399 120.365 119.914 0.086 0.000 2.252 44 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 44 V C 2.724 178.863 176.094 0.075 0.000 1.056 44 V CA 2.703 65.059 62.300 0.093 0.000 1.022 44 V CB -0.839 31.058 31.823 0.124 0.000 0.641 44 V HN 0.801 nan 8.190 nan 0.000 0.445 45 T N -2.214 112.387 114.554 0.078 0.000 3.043 45 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 45 T C 1.609 176.340 174.700 0.051 0.000 1.094 45 T CA 1.381 63.520 62.100 0.066 0.000 1.127 45 T CB -0.430 68.481 68.868 0.072 0.000 0.905 45 T HN 0.628 nan 8.240 nan 0.000 0.490 46 T N 0.030 114.614 114.554 0.050 0.000 3.081 46 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 46 T C 1.919 176.640 174.700 0.035 0.000 1.113 46 T CA 0.607 62.731 62.100 0.040 0.000 1.082 46 T CB -0.260 68.632 68.868 0.040 0.000 0.939 46 T HN 0.542 nan 8.240 nan 0.000 0.506 47 S N 0.639 116.362 115.700 0.038 0.000 2.559 47 S HA 0.233 4.703 4.470 -0.000 0.000 0.226 47 S C 0.394 175.010 174.600 0.028 0.000 1.000 47 S CA -0.437 57.781 58.200 0.031 0.000 0.948 47 S CB -0.815 62.405 63.200 0.033 0.000 0.870 47 S HN 0.576 nan 8.310 nan 0.000 0.497 48 N N 1.932 120.651 118.700 0.032 0.000 2.714 48 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 48 N C -1.479 174.046 175.510 0.024 0.000 1.024 48 N CA 0.855 53.921 53.050 0.027 0.000 0.726 48 N CB -0.680 37.818 38.487 0.019 0.000 0.908 48 N HN 0.548 nan 8.380 nan 0.000 0.542 49 D N -0.765 119.654 120.400 0.033 0.000 2.375 49 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 49 D C -2.029 174.294 176.300 0.039 0.000 1.361 49 D CA -1.804 52.212 54.000 0.025 0.000 0.995 49 D CB 1.330 42.143 40.800 0.022 0.000 1.312 49 D HN -0.071 nan 8.370 nan 0.000 0.576 50 P HA -0.059 nan 4.420 nan 0.000 0.234 50 P C 0.984 178.279 177.300 -0.008 0.000 1.167 50 P CA 0.741 63.866 63.100 0.042 0.000 0.763 50 P CB 0.035 31.754 31.700 0.031 0.000 0.835 51 T N -4.019 110.514 114.554 -0.035 0.000 3.107 51 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 51 T C 1.331 176.007 174.700 -0.041 0.000 1.096 51 T CA 0.125 62.164 62.100 -0.102 0.000 1.012 51 T CB -0.564 68.257 68.868 -0.080 0.000 0.977 51 T HN 0.010 nan 8.240 nan 0.000 0.527 52 A N 1.633 124.484 122.820 0.052 0.000 3.033 52 A HA 0.269 4.588 4.320 -0.000 0.000 0.250 52 A C 0.225 177.911 177.584 0.170 0.000 1.633 52 A CA -0.546 51.544 52.037 0.088 0.000 1.290 52 A CB -1.215 17.826 19.000 0.068 0.000 1.048 52 A HN 0.743 nan 8.150 nan 0.000 0.648 53 H N -0.563 118.484 119.070 -0.038 0.000 2.671 53 H HA 0.233 4.789 4.556 -0.000 0.000 0.372 53 H C 1.717 177.032 175.328 -0.021 0.000 1.227 53 H CA -0.144 55.859 56.048 -0.074 0.000 1.426 53 H CB 1.112 30.791 29.762 -0.138 0.000 1.480 53 H HN 0.484 nan 8.280 nan 0.000 0.611 54 A N 2.656 125.524 122.820 0.080 0.000 1.883 54 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 54 A C 2.083 179.726 177.584 0.098 0.000 1.186 54 A CA 2.027 54.123 52.037 0.098 0.000 0.624 54 A CB -0.427 18.652 19.000 0.131 0.000 0.822 54 A HN 0.795 nan 8.150 nan 0.000 0.444 55 E N -0.488 119.771 120.200 0.098 0.000 2.072 55 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 55 E C 1.943 178.588 176.600 0.075 0.000 0.985 55 E CA 1.174 57.627 56.400 0.087 0.000 0.801 55 E CB -0.419 29.327 29.700 0.078 0.000 0.750 55 E HN 0.328 nan 8.360 nan 0.000 0.452 56 V N 0.886 120.844 119.914 0.074 0.000 2.343 56 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 56 V C 2.153 178.279 176.094 0.053 0.000 1.051 56 V CA 2.221 64.552 62.300 0.052 0.000 1.036 56 V CB -0.739 31.098 31.823 0.024 0.000 0.654 56 V HN 0.361 nan 8.190 nan 0.000 0.451 57 T N 0.314 114.905 114.554 0.062 0.000 2.746 57 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 57 T C 2.045 176.776 174.700 0.053 0.000 1.039 57 T CA 1.610 63.743 62.100 0.055 0.000 1.142 57 T CB -0.408 68.497 68.868 0.061 0.000 0.866 57 T HN 0.571 nan 8.240 nan 0.000 0.444 58 A N 0.959 123.816 122.820 0.061 0.000 1.902 58 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 58 A C 2.280 179.894 177.584 0.050 0.000 1.181 58 A CA 1.110 53.181 52.037 0.058 0.000 0.623 58 A CB -0.735 18.306 19.000 0.069 0.000 0.818 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 I N -0.875 119.727 120.570 0.053 0.000 2.179 59 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 59 I C 2.798 178.944 176.117 0.049 0.000 1.088 59 I CA 1.393 62.724 61.300 0.052 0.000 1.357 59 I CB -0.318 37.718 38.000 0.060 0.000 1.051 59 I HN 0.295 nan 8.210 nan 0.000 0.409 60 R N 0.616 121.142 120.500 0.044 0.000 2.081 60 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 60 R C 2.280 178.601 176.300 0.035 0.000 1.131 60 R CA 1.312 57.434 56.100 0.037 0.000 0.960 60 R CB -0.248 30.069 30.300 0.029 0.000 0.856 60 R HN 0.160 nan 8.270 nan 0.000 0.436 61 K N 0.478 120.899 120.400 0.035 0.000 2.057 61 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 61 K C 1.918 178.536 176.600 0.030 0.000 1.050 61 K CA 1.443 57.749 56.287 0.031 0.000 0.935 61 K CB -0.496 32.023 32.500 0.032 0.000 0.715 61 K HN 0.162 nan 8.250 nan 0.000 0.439 62 A N 0.280 123.119 122.820 0.031 0.000 1.902 62 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 62 A C 2.405 180.005 177.584 0.026 0.000 1.181 62 A CA 1.684 53.736 52.037 0.025 0.000 0.623 62 A CB -1.125 17.890 19.000 0.024 0.000 0.818 62 A HN 0.400 nan 8.150 nan 0.000 0.443 63 C N -0.491 118.830 119.300 0.035 0.000 2.425 63 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 63 C C 2.707 177.721 174.990 0.040 0.000 1.280 63 C CA 1.118 60.162 59.018 0.042 0.000 1.744 63 C CB -0.729 27.050 27.740 0.064 0.000 1.989 63 C HN 0.482 nan 8.230 nan 0.000 0.491 64 K N 0.700 121.121 120.400 0.035 0.000 2.057 64 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 64 K C 1.967 178.582 176.600 0.026 0.000 1.050 64 K CA 0.942 57.248 56.287 0.031 0.000 0.935 64 K CB -0.841 31.675 32.500 0.026 0.000 0.715 64 K HN 0.392 nan 8.250 nan 0.000 0.439 65 V N 1.657 121.584 119.914 0.022 0.000 2.358 65 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 65 V C 2.248 178.351 176.094 0.015 0.000 1.047 65 V CA 1.364 63.675 62.300 0.018 0.000 1.035 65 V CB -0.366 31.466 31.823 0.016 0.000 0.658 65 V HN 0.187 nan 8.190 nan 0.000 0.452 66 L N 0.355 121.586 121.223 0.015 0.000 2.478 66 L HA 0.232 4.572 4.340 -0.000 0.000 0.223 66 L C 1.640 178.516 176.870 0.010 0.000 1.140 66 L CA 0.769 55.614 54.840 0.008 0.000 0.842 66 L CB -0.767 41.292 42.059 0.001 0.000 0.953 66 L HN 0.542 nan 8.230 nan 0.000 0.452 67 G N 0.835 109.648 108.800 0.022 0.000 2.338 67 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.296 67 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.296 67 G C 0.058 174.978 174.900 0.034 0.000 1.040 67 G CA 0.356 45.475 45.100 0.032 0.000 1.004 67 G HN 0.605 nan 8.290 nan 0.000 0.509 68 A N -0.992 121.847 122.820 0.032 0.000 2.593 68 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 68 A C -0.137 177.482 177.584 0.059 0.000 1.126 68 A CA -0.113 51.915 52.037 -0.015 0.000 0.695 68 A CB 0.636 19.581 19.000 -0.092 0.000 1.290 68 A HN 1.450 nan 8.150 nan 0.000 0.414 69 Y N -1.185 119.147 120.300 0.053 0.000 2.584 69 Y HA 0.534 5.084 4.550 -0.000 0.000 0.254 69 Y C 0.127 176.079 175.900 0.086 0.000 1.177 69 Y CA -0.533 57.602 58.100 0.058 0.000 1.216 69 Y CB 0.336 38.826 38.460 0.050 0.000 1.172 69 Y HN 0.399 nan 8.280 nan 0.000 0.529 70 Q N 1.080 120.823 119.800 -0.094 0.000 2.423 70 Q HA 0.474 4.814 4.340 -0.000 0.000 0.278 70 Q C -0.956 175.028 176.000 -0.026 0.000 1.097 70 Q CA -0.726 55.058 55.803 -0.032 0.000 0.809 70 Q CB 3.165 31.838 28.738 -0.108 0.000 1.391 70 Q HN 0.448 nan 8.270 nan 0.000 0.428 71 L N 2.019 123.241 121.223 -0.001 0.000 2.956 71 L HA 0.231 4.571 4.340 -0.000 0.000 0.232 71 L C -0.519 176.340 176.870 -0.017 0.000 1.291 71 L CA -0.518 54.318 54.840 -0.007 0.000 1.122 71 L CB 0.243 42.304 42.059 0.002 0.000 1.461 71 L HN 0.329 nan 8.230 nan 0.000 0.470 72 D N 1.236 121.620 120.400 -0.026 0.000 2.531 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 72 D C 0.892 177.184 176.300 -0.014 0.000 1.144 72 D CA 0.861 54.848 54.000 -0.023 0.000 0.869 72 D CB 0.665 41.448 40.800 -0.028 0.000 1.160 72 D HN 0.297 nan 8.370 nan 0.000 0.484 73 D N 0.057 120.452 120.400 -0.009 0.000 3.076 73 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 73 D C -0.881 175.423 176.300 0.006 0.000 1.156 73 D CA 0.493 54.494 54.000 0.002 0.000 0.921 73 D CB -1.080 39.724 40.800 0.006 0.000 1.113 73 D HN 0.378 nan 8.370 nan 0.000 0.418 74 C N 0.067 119.365 119.300 -0.004 0.000 2.358 74 C HA 0.773 5.233 4.460 -0.000 0.000 0.354 74 C C 0.883 175.867 174.990 -0.011 0.000 1.183 74 C CA -0.824 58.191 59.018 -0.005 0.000 2.150 74 C CB 0.989 28.723 27.740 -0.011 0.000 2.361 74 C HN 0.247 nan 8.230 nan 0.000 0.535 75 I N 2.355 122.918 120.570 -0.012 0.000 2.465 75 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 75 I C -0.660 175.373 176.117 -0.140 0.000 1.014 75 I CA -0.481 60.776 61.300 -0.073 0.000 1.093 75 I CB 1.526 39.499 38.000 -0.045 0.000 1.267 75 I HN 0.392 nan 8.210 nan 0.000 0.431 76 L N 7.489 128.609 121.223 -0.171 0.000 2.282 76 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 76 L C -1.573 175.191 176.870 -0.177 0.000 1.033 76 L CA 0.023 54.810 54.840 -0.088 0.000 0.807 76 L CB 0.644 42.691 42.059 -0.021 0.000 1.209 76 L HN 0.308 nan 8.230 nan 0.000 0.423 77 Y N 3.188 123.575 120.300 0.145 0.000 2.335 77 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 77 Y C 0.411 176.418 175.900 0.179 0.000 0.977 77 Y CA -0.475 57.745 58.100 0.199 0.000 1.114 77 Y CB 2.062 40.624 38.460 0.170 0.000 1.182 77 Y HN 0.643 nan 8.280 nan 0.000 0.463 78 T N 0.508 115.264 114.554 0.338 0.000 2.893 78 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 78 T C 0.867 175.738 174.700 0.286 0.000 1.027 78 T CA -0.238 62.026 62.100 0.273 0.000 0.988 78 T CB 0.986 69.985 68.868 0.218 0.000 1.043 78 T HN 0.713 nan 8.240 nan 0.000 0.461 79 S N 2.295 118.138 115.700 0.239 0.000 2.419 79 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 79 S C 0.960 175.700 174.600 0.234 0.000 1.016 79 S CA 0.114 58.434 58.200 0.200 0.000 0.974 79 S CB -0.474 62.799 63.200 0.122 0.000 0.786 79 S HN 0.730 nan 8.310 nan 0.000 0.492 80 C N 1.295 120.773 119.300 0.296 0.000 2.797 80 C HA 0.522 4.982 4.460 -0.000 0.000 0.306 80 C C -0.268 174.849 174.990 0.211 0.000 1.207 80 C CA -1.051 58.151 59.018 0.307 0.000 1.507 80 C CB 1.438 29.430 27.740 0.420 0.000 2.028 80 C HN 0.667 nan 8.230 nan 0.000 0.475 81 E N 3.527 123.765 120.200 0.063 0.000 2.708 81 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 81 E C -2.096 174.436 176.600 -0.112 0.000 0.937 81 E CA -0.375 55.773 56.400 -0.421 0.000 0.953 81 E CB 0.575 29.988 29.700 -0.478 0.000 0.915 81 E HN 0.387 nan 8.360 nan 0.000 0.487 82 P HA -0.048 nan 4.420 nan 0.000 0.268 82 P C -0.293 177.053 177.300 0.077 0.000 1.204 82 P CA -0.359 62.742 63.100 0.002 0.000 0.768 82 P CB 0.313 32.020 31.700 0.012 0.000 0.842 83 C N 3.603 122.923 119.300 0.033 0.000 2.640 83 C HA 0.267 4.727 4.460 -0.000 0.000 0.330 83 C C -1.036 173.821 174.990 -0.222 0.000 1.416 83 C CA -1.248 57.750 59.018 -0.034 0.000 2.396 83 C CB -0.768 26.947 27.740 -0.042 0.000 2.330 83 C HN 0.460 nan 8.230 nan 0.000 0.704 84 P HA -0.147 nan 4.420 nan 0.000 0.217 84 P C 2.062 179.230 177.300 -0.219 0.000 1.150 84 P CA 1.678 64.457 63.100 -0.535 0.000 0.832 84 P CB -0.220 31.061 31.700 -0.698 0.000 0.787 85 M N -1.203 118.282 119.600 -0.192 0.000 2.086 85 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 85 M C 1.584 177.847 176.300 -0.062 0.000 1.067 85 M CA 2.066 57.288 55.300 -0.130 0.000 1.116 85 M CB -0.643 31.821 32.600 -0.226 0.000 1.348 85 M HN -0.051 nan 8.290 nan 0.000 0.407 86 C N 0.174 119.439 119.300 -0.059 0.000 2.450 86 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 86 C C 2.612 177.630 174.990 0.047 0.000 1.335 86 C CA 0.625 59.647 59.018 0.007 0.000 1.749 86 C CB -1.194 26.563 27.740 0.029 0.000 1.963 86 C HN 0.718 nan 8.230 nan 0.000 0.501 87 L N 1.471 122.721 121.223 0.045 0.000 2.046 87 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 87 L C 2.495 179.460 176.870 0.159 0.000 1.077 87 L CA 2.094 57.001 54.840 0.112 0.000 0.747 87 L CB -0.834 41.298 42.059 0.122 0.000 0.896 87 L HN 0.383 nan 8.230 nan 0.000 0.432 88 G N -0.826 108.031 108.800 0.096 0.000 2.446 88 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 88 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 88 G C 1.633 176.683 174.900 0.250 0.000 1.168 88 G CA 0.767 45.950 45.100 0.137 0.000 0.771 88 G HN 0.600 nan 8.290 nan 0.000 0.551 89 A N 0.701 123.656 122.820 0.224 0.000 1.908 89 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 89 A C 2.413 180.110 177.584 0.189 0.000 1.181 89 A CA 1.418 53.600 52.037 0.242 0.000 0.627 89 A CB -0.387 18.689 19.000 0.128 0.000 0.818 89 A HN 0.395 nan 8.150 nan 0.000 0.445 90 I N -2.225 118.409 120.570 0.108 0.000 2.226 90 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 90 I C 2.302 178.372 176.117 -0.079 0.000 1.100 90 I CA 1.491 62.795 61.300 0.007 0.000 1.374 90 I CB -0.351 37.628 38.000 -0.035 0.000 1.057 90 I HN 0.408 nan 8.210 nan 0.000 0.413 91 Y N -0.955 119.289 120.300 -0.093 0.000 2.352 91 Y HA -0.217 4.333 4.550 -0.000 0.000 0.292 91 Y C 2.006 177.746 175.900 -0.267 0.000 1.136 91 Y CA 1.429 59.391 58.100 -0.229 0.000 1.227 91 Y CB -0.281 37.957 38.460 -0.369 0.000 0.991 91 Y HN 0.171 nan 8.280 nan 0.000 0.545 92 W N -1.723 119.674 121.300 0.161 0.000 2.576 92 W HA 0.060 4.719 4.660 -0.000 0.000 0.270 92 W C 2.384 178.981 176.519 0.130 0.000 1.255 92 W CA 0.831 58.267 57.345 0.152 0.000 1.314 92 W CB -0.183 29.364 29.460 0.145 0.000 1.101 92 W HN -0.120 nan 8.180 nan 0.000 0.595 93 A N 0.313 123.289 122.820 0.260 0.000 2.021 93 A HA 0.054 4.373 4.320 -0.000 0.000 0.216 93 A C 1.068 178.702 177.584 0.083 0.000 1.163 93 A CA 0.504 52.643 52.037 0.170 0.000 0.676 93 A CB -0.351 18.717 19.000 0.114 0.000 0.818 93 A HN 0.274 nan 8.150 nan 0.000 0.453 94 R N -1.557 118.947 120.500 0.006 0.000 3.261 94 R HA -0.110 4.230 4.340 -0.000 0.000 0.257 94 R C -2.495 173.764 176.300 -0.068 0.000 1.014 94 R CA 0.502 56.566 56.100 -0.061 0.000 0.681 94 R CB -2.302 27.991 30.300 -0.011 0.000 1.155 94 R HN 0.488 nan 8.270 nan 0.000 0.424 95 P HA -0.031 nan 4.420 nan 0.000 0.275 95 P C 0.264 177.507 177.300 -0.095 0.000 1.266 95 P CA -0.141 62.918 63.100 -0.069 0.000 0.793 95 P CB 0.543 32.202 31.700 -0.068 0.000 1.074 96 K N -0.437 119.923 120.400 -0.066 0.000 2.305 96 K HA 0.383 4.703 4.320 -0.000 0.000 0.199 96 K C 0.508 177.053 176.600 -0.092 0.000 1.047 96 K CA 0.216 56.464 56.287 -0.066 0.000 0.976 96 K CB 0.176 32.662 32.500 -0.023 0.000 0.765 96 K HN 0.469 nan 8.250 nan 0.000 0.474 97 A N 0.361 123.119 122.820 -0.103 0.000 2.601 97 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 97 A C -1.658 175.822 177.584 -0.174 0.000 1.075 97 A CA -0.790 51.150 52.037 -0.161 0.000 0.671 97 A CB 1.911 20.825 19.000 -0.144 0.000 1.277 97 A HN -0.047 nan 8.150 nan 0.000 0.417 98 V N 0.601 120.362 119.914 -0.254 0.000 2.656 98 V HA 0.701 4.821 4.120 -0.000 0.000 0.307 98 V C -1.408 174.514 176.094 -0.286 0.000 1.051 98 V CA -0.329 61.871 62.300 -0.166 0.000 0.893 98 V CB 1.521 33.305 31.823 -0.064 0.000 0.999 98 V HN 0.710 nan 8.190 nan 0.000 0.426 99 F N 4.488 124.347 119.950 -0.151 0.000 2.520 99 F HA 0.791 5.318 4.527 -0.000 0.000 0.322 99 F C -0.318 175.571 175.800 0.148 0.000 1.103 99 F CA -0.717 57.246 58.000 -0.061 0.000 0.926 99 F CB 1.853 40.806 39.000 -0.078 0.000 1.154 99 F HN 0.592 nan 8.300 nan 0.000 0.453 100 Y N 0.156 120.576 120.300 0.200 0.000 2.588 100 Y HA 0.845 5.395 4.550 -0.000 0.000 0.343 100 Y C -0.310 175.691 175.900 0.168 0.000 1.065 100 Y CA -1.269 56.938 58.100 0.178 0.000 1.038 100 Y CB 1.053 39.588 38.460 0.125 0.000 1.297 100 Y HN 0.566 nan 8.280 nan 0.000 0.467 101 A N 1.984 124.973 122.820 0.283 0.000 2.134 101 A HA 0.718 5.038 4.320 -0.000 0.000 0.223 101 A C 1.097 178.808 177.584 0.213 0.000 1.738 101 A CA 0.408 52.542 52.037 0.162 0.000 0.722 101 A CB -1.119 17.967 19.000 0.143 0.000 1.346 101 A HN 1.194 nan 8.150 nan 0.000 0.557 102 A N 0.032 122.993 122.820 0.235 0.000 2.327 102 A HA 0.515 4.835 4.320 -0.000 0.000 0.255 102 A C -0.066 177.700 177.584 0.302 0.000 1.099 102 A CA -0.128 52.034 52.037 0.208 0.000 0.801 102 A CB -0.003 19.083 19.000 0.142 0.000 1.062 102 A HN 0.587 nan 8.150 nan 0.000 0.496 103 E N -1.445 118.877 120.200 0.204 0.000 2.264 103 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 103 E C 0.548 177.206 176.600 0.096 0.000 0.961 103 E CA -0.152 56.349 56.400 0.169 0.000 0.834 103 E CB 0.939 30.696 29.700 0.095 0.000 1.230 103 E HN 0.871 nan 8.360 nan 0.000 0.412 104 H N -0.892 118.226 119.070 0.080 0.000 2.426 104 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 104 H C 1.633 177.048 175.328 0.145 0.000 1.107 104 H CA 2.035 58.156 56.048 0.122 0.000 1.298 104 H CB -0.583 29.242 29.762 0.104 0.000 1.377 104 H HN 0.522 nan 8.280 nan 0.000 0.519 105 T N -1.894 112.378 114.554 -0.469 0.000 2.867 105 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 105 T C 1.482 176.174 174.700 -0.013 0.000 1.057 105 T CA 1.136 63.103 62.100 -0.221 0.000 1.136 105 T CB -0.169 68.538 68.868 -0.269 0.000 0.874 105 T HN 0.390 nan 8.240 nan 0.000 0.466 106 D N 1.954 122.368 120.400 0.023 0.000 2.144 106 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 106 D C 2.492 178.888 176.300 0.159 0.000 0.978 106 D CA 1.350 55.398 54.000 0.078 0.000 0.833 106 D CB -0.441 40.405 40.800 0.077 0.000 0.961 106 D HN 0.574 nan 8.370 nan 0.000 0.470 107 A N 1.374 124.339 122.820 0.241 0.000 1.898 107 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 107 A C 2.359 180.190 177.584 0.411 0.000 1.181 107 A CA 2.037 54.322 52.037 0.414 0.000 0.620 107 A CB -0.638 18.637 19.000 0.459 0.000 0.819 107 A HN 0.230 nan 8.150 nan 0.000 0.442 108 A N -0.110 122.879 122.820 0.282 0.000 1.902 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 108 A C 1.877 179.547 177.584 0.143 0.000 1.181 108 A CA 1.686 53.857 52.037 0.223 0.000 0.623 108 A CB -0.553 18.563 19.000 0.194 0.000 0.818 108 A HN 0.637 nan 8.150 nan 0.000 0.443 109 E N -0.441 119.828 120.200 0.115 0.000 2.268 109 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 109 E C 1.813 178.449 176.600 0.059 0.000 0.995 109 E CA 0.700 57.140 56.400 0.067 0.000 0.836 109 E CB -0.190 29.540 29.700 0.050 0.000 0.763 109 E HN 0.618 nan 8.360 nan 0.000 0.491 110 A N 0.008 122.897 122.820 0.114 0.000 2.251 110 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 110 A C 1.589 179.101 177.584 -0.119 0.000 1.187 110 A CA 0.742 52.827 52.037 0.080 0.000 0.823 110 A CB -0.101 19.047 19.000 0.245 0.000 0.846 110 A HN 0.315 nan 8.150 nan 0.000 0.486 111 G N -2.149 106.585 108.800 -0.109 0.000 2.163 111 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 111 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 111 G C -0.077 174.622 174.900 -0.335 0.000 0.991 111 G CA -0.034 44.913 45.100 -0.257 0.000 0.653 111 G HN 0.283 nan 8.290 nan 0.000 0.518 112 F N 0.853 120.870 119.950 0.111 0.000 2.378 112 F HA 0.537 5.064 4.527 0.000 0.000 0.325 112 F C 1.128 177.005 175.800 0.128 0.000 1.097 112 F CA -0.767 57.308 58.000 0.125 0.000 1.079 112 F CB 0.833 39.941 39.000 0.180 0.000 1.240 112 F HN -0.151 nan 8.300 nan 0.000 0.519 113 D N 0.589 121.191 120.400 0.337 0.000 2.324 113 D HA -0.032 4.608 4.640 -0.000 0.000 0.235 113 D C 1.130 177.621 176.300 0.319 0.000 1.095 113 D CA 0.523 54.707 54.000 0.307 0.000 0.871 113 D CB -0.354 40.635 40.800 0.315 0.000 0.906 113 D HN 0.481 nan 8.370 nan 0.000 0.522 114 D N -0.196 120.379 120.400 0.293 0.000 2.126 114 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 114 D C 1.955 178.450 176.300 0.325 0.000 1.001 114 D CA 1.311 55.459 54.000 0.247 0.000 0.841 114 D CB -0.221 40.746 40.800 0.278 0.000 0.949 114 D HN 0.013 nan 8.370 nan 0.000 0.446 115 S N -0.416 115.525 115.700 0.402 0.000 2.368 115 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 115 S C 1.675 176.468 174.600 0.321 0.000 1.029 115 S CA 0.444 58.898 58.200 0.424 0.000 0.988 115 S CB -0.426 63.020 63.200 0.409 0.000 0.838 115 S HN 0.283 nan 8.310 nan 0.000 0.462 116 F N 2.589 122.628 119.950 0.147 0.000 2.095 116 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 116 F C 1.789 177.620 175.800 0.051 0.000 1.104 116 F CA 1.182 59.235 58.000 0.088 0.000 1.232 116 F CB -0.522 38.522 39.000 0.074 0.000 0.987 116 F HN 0.120 nan 8.300 nan 0.000 0.475 117 I N -1.158 119.366 120.570 -0.076 0.000 2.226 117 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 117 I C 2.124 178.075 176.117 -0.277 0.000 1.100 117 I CA 1.292 62.427 61.300 -0.275 0.000 1.374 117 I CB -0.800 37.097 38.000 -0.172 0.000 1.057 117 I HN 0.102 nan 8.210 nan 0.000 0.413 118 Y N 1.470 121.683 120.300 -0.145 0.000 2.165 118 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 118 Y C 2.525 178.317 175.900 -0.181 0.000 1.155 118 Y CA 1.551 59.552 58.100 -0.165 0.000 1.164 118 Y CB -0.448 37.900 38.460 -0.186 0.000 0.978 118 Y HN 0.068 nan 8.280 nan 0.000 0.513 119 K N -0.354 120.033 120.400 -0.020 0.000 2.155 119 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 119 K C 1.859 178.339 176.600 -0.199 0.000 1.052 119 K CA 1.177 57.415 56.287 -0.083 0.000 0.948 119 K CB -0.062 32.416 32.500 -0.036 0.000 0.728 119 K HN 0.233 nan 8.250 nan 0.000 0.448 120 E N 0.991 120.971 120.200 -0.366 0.000 2.204 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 120 E C 1.965 178.378 176.600 -0.310 0.000 0.990 120 E CA 0.869 57.026 56.400 -0.405 0.000 0.821 120 E CB -0.121 29.233 29.700 -0.575 0.000 0.750 120 E HN 0.379 nan 8.360 nan 0.000 0.477 121 I N 1.531 121.943 120.570 -0.264 0.000 2.264 121 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 121 I C 1.539 177.538 176.117 -0.196 0.000 1.111 121 I CA 1.180 62.336 61.300 -0.240 0.000 1.382 121 I CB -0.145 37.751 38.000 -0.173 0.000 1.060 121 I HN -0.083 nan 8.210 nan 0.000 0.418 122 D N 0.856 121.166 120.400 -0.149 0.000 2.347 122 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 122 D C 0.706 176.935 176.300 -0.119 0.000 0.976 122 D CA 0.599 54.529 54.000 -0.117 0.000 0.884 122 D CB 0.017 40.767 40.800 -0.083 0.000 0.915 122 D HN 0.302 nan 8.370 nan 0.000 0.526 123 K N 1.205 121.517 120.400 -0.146 0.000 2.202 123 K HA 0.242 4.562 4.320 -0.000 0.000 0.264 123 K C -2.423 174.093 176.600 -0.140 0.000 1.010 123 K CA -1.521 54.690 56.287 -0.128 0.000 0.940 123 K CB 0.415 32.834 32.500 -0.135 0.000 0.983 123 K HN -0.150 nan 8.250 nan 0.000 0.475 124 P HA -0.070 nan 4.420 nan 0.000 0.268 124 P C -0.004 177.214 177.300 -0.135 0.000 1.205 124 P CA 0.191 63.230 63.100 -0.102 0.000 0.771 124 P CB 0.836 32.495 31.700 -0.068 0.000 0.858 125 A N 3.723 126.454 122.820 -0.147 0.000 1.896 125 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 125 A C 1.746 179.233 177.584 -0.162 0.000 1.206 125 A CA 1.930 53.862 52.037 -0.174 0.000 0.647 125 A CB -1.181 17.757 19.000 -0.103 0.000 0.828 125 A HN 0.671 nan 8.150 nan 0.000 0.455 126 E N -0.771 119.331 120.200 -0.163 0.000 2.427 126 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 126 E C 1.367 177.886 176.600 -0.136 0.000 1.028 126 E CA 0.630 56.887 56.400 -0.237 0.000 0.864 126 E CB 0.000 29.606 29.700 -0.157 0.000 0.813 126 E HN 0.740 nan 8.360 nan 0.000 0.514 127 E N 0.516 120.662 120.200 -0.090 0.000 2.474 127 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 127 E C 0.141 176.713 176.600 -0.046 0.000 1.039 127 E CA -0.190 56.181 56.400 -0.049 0.000 0.881 127 E CB 0.384 30.061 29.700 -0.039 0.000 0.970 127 E HN 0.077 nan 8.360 nan 0.000 0.486 128 R N 0.657 121.112 120.500 -0.076 0.000 2.679 128 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 128 R C 1.254 177.566 176.300 0.020 0.000 1.044 128 R CA 0.144 56.204 56.100 -0.066 0.000 1.105 128 R CB 0.474 30.701 30.300 -0.123 0.000 0.989 128 R HN -0.045 nan 8.270 nan 0.000 0.447 129 T N 1.948 116.545 114.554 0.071 0.000 2.737 129 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 129 T C 0.943 175.724 174.700 0.135 0.000 1.040 129 T CA 1.147 63.336 62.100 0.147 0.000 1.142 129 T CB -0.003 69.052 68.868 0.312 0.000 0.861 129 T HN 0.400 nan 8.240 nan 0.000 0.456 130 I N 3.496 124.157 120.570 0.152 0.000 2.337 130 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 130 I C -2.299 173.942 176.117 0.207 0.000 1.041 130 I CA -2.619 58.780 61.300 0.165 0.000 1.199 130 I CB 1.519 39.640 38.000 0.201 0.000 1.370 130 I HN -0.039 nan 8.210 nan 0.000 0.470 131 P HA 0.101 nan 4.420 nan 0.000 0.271 131 P C -1.029 176.240 177.300 -0.052 0.000 1.216 131 P CA 0.080 63.139 63.100 -0.068 0.000 0.776 131 P CB 0.585 32.125 31.700 -0.267 0.000 0.881 132 F N 2.455 122.158 119.950 -0.412 0.000 2.402 132 F HA 0.357 4.884 4.527 -0.000 0.000 0.355 132 F C 0.013 175.603 175.800 -0.350 0.000 1.123 132 F CA -0.480 57.364 58.000 -0.260 0.000 1.021 132 F CB 0.832 39.742 39.000 -0.150 0.000 1.160 132 F HN 0.198 nan 8.300 nan 0.000 0.451 133 Y N 2.252 122.606 120.300 0.089 0.000 2.335 133 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 133 Y C 0.237 176.153 175.900 0.027 0.000 0.977 133 Y CA -0.847 57.282 58.100 0.047 0.000 1.114 133 Y CB 1.270 39.737 38.460 0.012 0.000 1.182 133 Y HN 0.402 nan 8.280 nan 0.000 0.463 134 Q N 3.089 122.990 119.800 0.168 0.000 2.256 134 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 134 Q C -1.534 174.506 176.000 0.066 0.000 0.916 134 Q CA -0.407 55.448 55.803 0.086 0.000 0.932 134 Q CB 1.565 30.330 28.738 0.045 0.000 1.207 134 Q HN 0.634 nan 8.270 nan 0.000 0.426 135 V N 3.120 123.050 119.914 0.026 0.000 2.588 135 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 135 V C -0.226 175.851 176.094 -0.029 0.000 1.042 135 V CA -0.784 61.518 62.300 0.004 0.000 0.877 135 V CB 2.075 33.899 31.823 0.002 0.000 0.996 135 V HN 0.783 nan 8.190 nan 0.000 0.425 136 T N 6.522 121.056 114.554 -0.034 0.000 2.752 136 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 136 T C -0.434 174.264 174.700 -0.003 0.000 0.923 136 T CA 0.053 62.121 62.100 -0.053 0.000 1.112 136 T CB 0.133 68.982 68.868 -0.032 0.000 0.884 136 T HN 0.231 nan 8.240 nan 0.000 0.525 137 L N 3.570 124.811 121.223 0.031 0.000 2.362 137 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 137 L C 1.815 178.804 176.870 0.198 0.000 0.998 137 L CA -0.326 54.569 54.840 0.092 0.000 0.820 137 L CB 1.734 43.846 42.059 0.089 0.000 1.270 137 L HN 0.795 nan 8.230 nan 0.000 0.415 138 T N -1.353 113.277 114.554 0.127 0.000 2.803 138 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 138 T C 0.839 175.593 174.700 0.090 0.000 1.052 138 T CA 1.445 63.618 62.100 0.122 0.000 1.136 138 T CB -0.078 68.826 68.868 0.061 0.000 0.864 138 T HN 0.597 nan 8.240 nan 0.000 0.467 139 E N 0.918 121.159 120.200 0.069 0.000 2.394 139 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 139 E C 1.512 178.117 176.600 0.008 0.000 1.044 139 E CA -0.142 56.264 56.400 0.010 0.000 0.939 139 E CB -0.105 29.597 29.700 0.003 0.000 1.089 139 E HN 0.803 nan 8.360 nan 0.000 0.456 140 H N -0.158 118.930 119.070 0.031 0.000 2.518 140 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 140 H C 1.411 176.794 175.328 0.091 0.000 1.051 140 H CA 0.753 56.829 56.048 0.046 0.000 1.280 140 H CB 0.021 29.823 29.762 0.066 0.000 1.380 140 H HN 0.262 nan 8.280 nan 0.000 0.566 141 L N 1.626 122.671 121.223 -0.296 0.000 2.607 141 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 141 L C 2.529 179.399 176.870 0.001 0.000 1.123 141 L CA 0.513 55.345 54.840 -0.012 0.000 0.890 141 L CB -0.047 41.956 42.059 -0.092 0.000 1.103 141 L HN 0.271 nan 8.230 nan 0.000 0.468 142 S N 0.494 116.151 115.700 -0.073 0.000 2.387 142 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 142 S C -0.489 174.047 174.600 -0.107 0.000 1.035 142 S CA 0.917 59.080 58.200 -0.061 0.000 1.014 142 S CB -1.550 61.618 63.200 -0.053 0.000 0.836 142 S HN 0.243 nan 8.310 nan 0.000 0.466 143 P HA 0.056 nan 4.420 nan 0.000 0.219 143 P C 0.887 178.003 177.300 -0.307 0.000 1.150 143 P CA 0.812 63.697 63.100 -0.359 0.000 0.814 143 P CB -0.209 31.134 31.700 -0.595 0.000 0.787 144 F N -0.507 119.469 119.950 0.044 0.000 2.234 144 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 144 F C 2.572 178.464 175.800 0.153 0.000 1.087 144 F CA 1.001 59.061 58.000 0.101 0.000 1.340 144 F CB -1.368 37.663 39.000 0.051 0.000 1.031 144 F HN -0.087 nan 8.300 nan 0.000 0.500 145 Q N 1.001 120.926 119.800 0.208 0.000 2.079 145 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 145 Q C 2.243 178.333 176.000 0.149 0.000 0.974 145 Q CA 1.830 57.725 55.803 0.153 0.000 0.840 145 Q CB -0.592 28.197 28.738 0.085 0.000 0.898 145 Q HN 0.287 nan 8.270 nan 0.000 0.430 146 A N 0.435 123.327 122.820 0.119 0.000 1.883 146 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 146 A C 2.048 179.777 177.584 0.242 0.000 1.186 146 A CA 1.466 53.580 52.037 0.128 0.000 0.624 146 A CB -1.530 17.501 19.000 0.053 0.000 0.822 146 A HN 0.787 nan 8.150 nan 0.000 0.444 147 W N 0.775 122.109 121.300 0.055 0.000 2.335 147 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 147 W C 2.339 178.953 176.519 0.158 0.000 1.213 147 W CA 1.860 59.275 57.345 0.117 0.000 1.274 147 W CB -0.274 29.260 29.460 0.123 0.000 1.148 147 W HN 0.329 nan 8.180 nan 0.000 0.498 148 R N -0.101 120.545 120.500 0.244 0.000 2.091 148 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 148 R C 1.585 177.892 176.300 0.011 0.000 1.136 148 R CA 1.625 57.770 56.100 0.076 0.000 0.959 148 R CB -0.647 29.728 30.300 0.123 0.000 0.856 148 R HN 0.199 nan 8.270 nan 0.000 0.437 149 N N -0.074 118.668 118.700 0.070 0.000 2.461 149 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 149 N C -0.426 175.121 175.510 0.062 0.000 1.134 149 N CA 0.273 53.354 53.050 0.051 0.000 0.878 149 N CB 0.168 38.698 38.487 0.072 0.000 0.972 149 N HN 0.018 nan 8.380 nan 0.000 0.456 150 F N 1.656 121.543 119.950 -0.105 0.000 2.368 150 F HA 0.375 4.902 4.527 0.000 0.000 0.362 150 F C 1.309 177.001 175.800 -0.181 0.000 1.137 150 F CA -1.139 56.790 58.000 -0.118 0.000 1.161 150 F CB 0.542 39.485 39.000 -0.096 0.000 1.265 150 F HN -0.064 nan 8.300 nan 0.000 0.530 151 A N 4.258 126.769 122.820 -0.515 0.000 1.933 151 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 151 A C 1.566 178.859 177.584 -0.485 0.000 1.175 151 A CA 1.803 53.592 52.037 -0.414 0.000 0.628 151 A CB -0.687 18.133 19.000 -0.301 0.000 0.814 151 A HN 0.825 nan 8.150 nan 0.000 0.444 152 N N 0.104 118.317 118.700 -0.812 0.000 2.322 152 N HA 0.093 4.833 4.740 -0.000 0.000 0.216 152 N C -0.180 175.181 175.510 -0.247 0.000 1.144 152 N CA -0.147 52.599 53.050 -0.507 0.000 0.830 152 N CB 0.112 38.329 38.487 -0.450 0.000 1.034 152 N HN 0.634 nan 8.380 nan 0.000 0.484 153 K N 0.681 120.952 120.400 -0.215 0.000 2.276 153 K HA 0.150 4.470 4.320 -0.000 0.000 0.259 153 K C -0.492 176.112 176.600 0.006 0.000 1.001 153 K CA 0.015 56.286 56.287 -0.028 0.000 0.927 153 K CB 0.751 32.859 32.500 -0.653 0.000 0.969 153 K HN -0.114 nan 8.250 nan 0.000 0.490 154 K N 2.067 122.574 120.400 0.179 0.000 2.450 154 K HA 0.156 4.476 4.320 -0.000 0.000 0.257 154 K C -0.769 176.095 176.600 0.439 0.000 0.953 154 K CA -0.667 55.769 56.287 0.247 0.000 0.844 154 K CB 1.610 34.240 32.500 0.217 0.000 1.103 154 K HN 0.515 nan 8.250 nan 0.000 0.429 155 E N 2.479 122.914 120.200 0.391 0.000 2.404 155 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 155 E C -0.391 176.510 176.600 0.502 0.000 1.074 155 E CA 0.278 56.955 56.400 0.462 0.000 0.917 155 E CB 0.595 30.474 29.700 0.297 0.000 0.965 155 E HN 0.496 nan 8.360 nan 0.000 0.433 156 Y N 0.000 120.503 120.300 0.339 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.303 58.100 0.339 0.000 1.940 156 Y CB 0.000 38.530 38.460 0.116 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758