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 2b0u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPXXKcRMN KKNKPRcVcA PDcSNXXXKG DATA SEQUENCE PVcGLDGKTY RNEcALLKAR cKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEP XSSEQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ cTGGKKcLWD FKVGRGRcSL cDELcPDXXS DATA SEQUENCE DEPVcASDNA TYASEcAMKE AAcSSGVLLE VKHSGScN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.236 45.100 0.226 0.000 0.502 2 N N -0.976 117.686 118.700 -0.063 0.000 2.371 2 N HA 0.469 5.209 4.740 0.000 0.000 0.291 2 N C -1.366 174.156 175.510 0.020 0.000 1.053 2 N CA -0.231 52.793 53.050 -0.043 0.000 0.870 2 N CB 1.885 40.308 38.487 -0.108 0.000 1.503 2 N HN 0.659 nan 8.380 nan 0.000 0.485 3 c N 2.664 121.282 118.600 0.029 0.000 2.369 3 c HA 0.665 5.235 4.570 0.000 0.000 0.358 3 c C -0.694 173.392 174.090 -0.006 0.000 1.274 3 c CA -0.450 56.001 56.329 0.203 0.000 1.935 3 c CB -0.915 41.703 42.510 0.181 0.000 2.431 3 c HN 0.684 nan 8.230 nan 0.000 0.545 4 W N 3.820 125.302 121.300 0.303 0.000 2.850 4 W HA 0.584 5.244 4.660 0.000 0.000 0.349 4 W C 0.343 177.075 176.519 0.355 0.000 1.133 4 W CA -0.818 56.684 57.345 0.261 0.000 1.117 4 W CB 0.804 30.341 29.460 0.127 0.000 1.442 4 W HN 0.374 nan 8.180 nan 0.000 0.575 5 L N 0.931 122.457 121.223 0.505 0.000 2.731 5 L HA 0.435 4.775 4.340 0.000 0.000 0.240 5 L C 0.264 177.289 176.870 0.260 0.000 1.120 5 L CA 0.553 55.658 54.840 0.442 0.000 0.913 5 L CB -0.374 41.923 42.059 0.397 0.000 1.213 5 L HN 0.388 nan 8.230 nan 0.000 0.515 6 R N -0.532 120.104 120.500 0.225 0.000 2.774 6 R HA 0.490 4.830 4.340 0.000 0.000 0.272 6 R C -1.246 175.103 176.300 0.081 0.000 1.000 6 R CA -0.582 55.598 56.100 0.132 0.000 0.906 6 R CB 1.432 31.790 30.300 0.097 0.000 1.227 6 R HN 0.045 nan 8.270 nan 0.000 0.468 7 Q N 1.122 120.949 119.800 0.045 0.000 2.353 7 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 7 Q C -1.255 174.740 176.000 -0.007 0.000 1.045 7 Q CA -0.692 55.112 55.803 0.002 0.000 0.811 7 Q CB 2.375 31.118 28.738 0.008 0.000 1.305 7 Q HN 0.727 nan 8.270 nan 0.000 0.447 8 A N 1.492 124.292 122.820 -0.033 0.000 2.263 8 A HA 0.623 4.943 4.320 0.000 0.000 0.318 8 A C 0.865 178.431 177.584 -0.030 0.000 1.111 8 A CA 0.266 52.286 52.037 -0.028 0.000 0.901 8 A CB 0.403 19.379 19.000 -0.040 0.000 1.280 8 A HN 0.810 nan 8.150 nan 0.000 0.503 9 K N 0.157 120.543 120.400 -0.024 0.000 2.152 9 K HA -0.217 4.103 4.320 0.000 0.000 0.206 9 K C 1.611 178.191 176.600 -0.034 0.000 1.048 9 K CA 2.374 58.648 56.287 -0.022 0.000 0.933 9 K CB -1.039 31.451 32.500 -0.017 0.000 0.721 9 K HN 0.777 nan 8.250 nan 0.000 0.447 10 N N -0.455 118.218 118.700 -0.045 0.000 2.039 10 N HA -0.050 4.690 4.740 0.000 0.000 0.193 10 N C 1.418 176.883 175.510 -0.074 0.000 1.044 10 N CA 2.827 55.841 53.050 -0.061 0.000 0.847 10 N CB -0.079 38.363 38.487 -0.074 0.000 1.030 10 N HN 0.797 nan 8.380 nan 0.000 0.422 11 G N -1.086 107.663 108.800 -0.085 0.000 2.164 11 G HA2 -0.155 3.805 3.960 0.000 0.000 0.154 11 G HA3 -0.155 3.805 3.960 0.000 0.000 0.154 11 G C -0.179 174.634 174.900 -0.145 0.000 1.014 11 G CA -0.065 44.978 45.100 -0.094 0.000 0.683 11 G HN 0.486 nan 8.290 nan 0.000 0.500 12 R N -0.725 119.671 120.500 -0.173 0.000 2.732 12 R HA 0.685 5.025 4.340 0.000 0.000 0.278 12 R C 0.141 176.261 176.300 -0.299 0.000 0.976 12 R CA -0.349 55.585 56.100 -0.276 0.000 0.963 12 R CB 1.271 31.389 30.300 -0.305 0.000 1.150 12 R HN 0.198 nan 8.270 nan 0.000 0.478 13 c N 2.618 120.910 118.600 -0.514 0.000 2.555 13 c HA 0.227 4.797 4.570 0.000 0.000 0.385 13 c C -0.006 173.785 174.090 -0.499 0.000 1.296 13 c CA -0.155 55.809 56.329 -0.610 0.000 1.757 13 c CB -0.496 41.186 42.510 -1.380 0.000 2.445 13 c HN 0.639 nan 8.230 nan 0.000 0.571 14 Q N 1.299 121.096 119.800 -0.004 0.000 2.351 14 Q HA 0.661 5.001 4.340 0.000 0.000 0.273 14 Q C -0.623 175.622 176.000 0.409 0.000 1.077 14 Q CA -0.597 55.325 55.803 0.198 0.000 0.843 14 Q CB 1.853 30.640 28.738 0.083 0.000 1.367 14 Q HN 0.549 nan 8.270 nan 0.000 0.449 15 V N 1.227 121.348 119.914 0.346 0.000 4.700 15 V HA -0.211 3.909 4.120 0.000 0.000 0.388 15 V C -0.853 175.228 176.094 -0.021 0.000 0.654 15 V CA -0.073 62.300 62.300 0.123 0.000 1.587 15 V CB -1.442 30.395 31.823 0.023 0.000 1.932 15 V HN 0.667 nan 8.190 nan 0.000 0.480 16 L N 4.529 125.642 121.223 -0.184 0.000 2.410 16 L HA 0.429 4.769 4.340 0.000 0.000 0.273 16 L C 0.782 177.406 176.870 -0.410 0.000 1.144 16 L CA 0.545 55.075 54.840 -0.518 0.000 0.863 16 L CB 0.692 42.407 42.059 -0.574 0.000 1.140 16 L HN 0.414 nan 8.230 nan 0.000 0.463 17 Y N 3.625 123.786 120.300 -0.230 0.000 2.239 17 Y HA 0.259 4.809 4.550 0.000 0.000 0.293 17 Y C 0.868 176.700 175.900 -0.113 0.000 1.126 17 Y CA 0.586 58.615 58.100 -0.117 0.000 1.128 17 Y CB 0.236 38.654 38.460 -0.069 0.000 1.066 17 Y HN 0.586 nan 8.280 nan 0.000 0.516 18 K N -1.597 118.821 120.400 0.030 0.000 2.639 18 K HA 0.230 4.550 4.320 0.000 0.000 0.279 18 K C -1.043 175.537 176.600 -0.032 0.000 0.976 18 K CA -0.391 55.886 56.287 -0.016 0.000 0.861 18 K CB 1.549 34.060 32.500 0.019 0.000 1.436 18 K HN -0.095 nan 8.250 nan 0.000 0.400 19 T N 0.758 115.291 114.554 -0.035 0.000 2.902 19 T HA 0.312 4.662 4.350 0.000 0.000 0.280 19 T C -0.627 174.090 174.700 0.027 0.000 0.992 19 T CA 0.605 62.696 62.100 -0.016 0.000 1.015 19 T CB 0.458 69.309 68.868 -0.028 0.000 1.044 19 T HN 0.679 nan 8.240 nan 0.000 0.520 20 E N 0.221 120.454 120.200 0.055 0.000 2.442 20 E HA -0.124 4.226 4.350 0.000 0.000 0.256 20 E C -0.592 176.067 176.600 0.097 0.000 1.095 20 E CA 0.077 56.521 56.400 0.075 0.000 0.747 20 E CB -1.412 28.316 29.700 0.046 0.000 1.310 20 E HN 0.461 nan 8.360 nan 0.000 0.396 21 L N -0.673 120.642 121.223 0.153 0.000 2.347 21 L HA 0.640 4.980 4.340 0.000 0.000 0.268 21 L C 0.547 177.559 176.870 0.237 0.000 1.019 21 L CA -0.800 54.137 54.840 0.162 0.000 0.806 21 L CB 1.846 44.003 42.059 0.163 0.000 1.339 21 L HN 0.019 nan 8.230 nan 0.000 0.463 22 S N -0.857 114.888 115.700 0.075 0.000 2.607 22 S HA 0.238 4.708 4.470 0.000 0.000 0.303 22 S C 0.614 174.906 174.600 -0.512 0.000 1.086 22 S CA -0.623 57.522 58.200 -0.092 0.000 0.995 22 S CB 1.814 64.950 63.200 -0.107 0.000 1.084 22 S HN 0.606 nan 8.310 nan 0.000 0.507 23 K N 1.774 121.448 120.400 -1.209 0.000 2.001 23 K HA -0.137 4.183 4.320 0.000 0.000 0.214 23 K C 1.406 177.617 176.600 -0.649 0.000 1.050 23 K CA 1.908 57.252 56.287 -1.572 0.000 0.934 23 K CB -0.278 31.300 32.500 -1.536 0.000 0.718 23 K HN 0.713 nan 8.250 nan 0.000 0.443 24 E N 0.321 120.266 120.200 -0.425 0.000 2.153 24 E HA -0.194 4.156 4.350 0.000 0.000 0.194 24 E C 1.982 178.473 176.600 -0.182 0.000 0.988 24 E CA 1.025 57.282 56.400 -0.239 0.000 0.811 24 E CB -0.006 29.590 29.700 -0.174 0.000 0.746 24 E HN 0.457 nan 8.360 nan 0.000 0.466 25 E N 0.445 120.535 120.200 -0.183 0.000 2.058 25 E HA -0.209 4.141 4.350 0.000 0.000 0.194 25 E C 2.306 178.840 176.600 -0.110 0.000 0.997 25 E CA 1.130 57.459 56.400 -0.117 0.000 0.801 25 E CB -0.310 29.338 29.700 -0.085 0.000 0.746 25 E HN 0.265 nan 8.360 nan 0.000 0.450 26 c N 0.837 119.360 118.600 -0.130 0.000 2.442 26 c HA -0.147 4.423 4.570 0.000 0.000 0.279 26 c C 2.684 176.722 174.090 -0.087 0.000 1.237 26 c CA 0.837 57.116 56.329 -0.082 0.000 1.722 26 c CB -0.942 41.562 42.510 -0.010 0.000 2.056 26 c HN 0.525 nan 8.230 nan 0.000 0.469 27 c N 2.380 120.924 118.600 -0.093 0.000 2.514 27 c HA 0.042 4.612 4.570 0.000 0.000 0.289 27 c C 2.731 176.781 174.090 -0.067 0.000 1.458 27 c CA 0.955 57.245 56.329 -0.065 0.000 1.669 27 c CB -2.586 39.885 42.510 -0.065 0.000 1.613 27 c HN 0.884 nan 8.230 nan 0.000 0.594 28 S N 1.156 116.809 115.700 -0.079 0.000 2.355 28 S HA -0.120 4.350 4.470 0.000 0.000 0.222 28 S C 1.094 175.659 174.600 -0.058 0.000 1.031 28 S CA 1.515 59.674 58.200 -0.067 0.000 0.993 28 S CB -1.050 62.108 63.200 -0.070 0.000 0.859 28 S HN 0.699 nan 8.310 nan 0.000 0.453 29 T N 0.490 115.003 114.554 -0.068 0.000 2.814 29 T HA 0.506 4.856 4.350 0.000 0.000 0.297 29 T C 0.609 175.283 174.700 -0.044 0.000 0.956 29 T CA -0.203 61.862 62.100 -0.059 0.000 1.123 29 T CB 0.915 69.736 68.868 -0.079 0.000 0.902 29 T HN 0.395 nan 8.240 nan 0.000 0.528 30 G N 3.484 112.266 108.800 -0.030 0.000 2.909 30 G HA2 0.205 4.165 3.960 0.000 0.000 0.269 30 G HA3 0.205 4.165 3.960 0.000 0.000 0.269 30 G C 0.195 175.089 174.900 -0.011 0.000 0.726 30 G CA -0.614 44.474 45.100 -0.019 0.000 2.082 30 G HN 0.919 nan 8.290 nan 0.000 0.588 31 R N 1.923 122.417 120.500 -0.010 0.000 2.393 31 R HA 0.392 4.732 4.340 0.000 0.000 0.310 31 R C 1.206 177.517 176.300 0.019 0.000 0.968 31 R CA -0.961 55.142 56.100 0.006 0.000 0.867 31 R CB 0.938 31.240 30.300 0.004 0.000 1.124 31 R HN 0.212 nan 8.270 nan 0.000 0.450 32 L N 3.121 124.359 121.223 0.025 0.000 1.971 32 L HA -0.173 4.168 4.340 0.000 0.000 0.215 32 L C 1.542 178.438 176.870 0.044 0.000 1.072 32 L CA 2.220 57.078 54.840 0.030 0.000 0.758 32 L CB -0.470 41.605 42.059 0.027 0.000 0.889 32 L HN 0.745 nan 8.230 nan 0.000 0.433 33 S N -1.229 114.506 115.700 0.058 0.000 2.406 33 S HA -0.040 4.430 4.470 0.000 0.000 0.228 33 S C 0.731 175.396 174.600 0.108 0.000 1.020 33 S CA 0.718 58.964 58.200 0.077 0.000 0.965 33 S CB -0.712 62.538 63.200 0.083 0.000 0.798 33 S HN 0.644 nan 8.310 nan 0.000 0.488 34 T N 3.183 117.807 114.554 0.117 0.000 2.830 34 T HA 0.081 4.431 4.350 0.000 0.000 0.282 34 T C 0.156 174.959 174.700 0.173 0.000 1.024 34 T CA 0.345 62.537 62.100 0.153 0.000 1.144 34 T CB 0.156 69.066 68.868 0.070 0.000 1.035 34 T HN 0.139 nan 8.240 nan 0.000 0.507 35 S N 0.997 116.856 115.700 0.265 0.000 2.667 35 S HA 0.694 5.164 4.470 0.000 0.000 0.292 35 S C -1.389 173.494 174.600 0.471 0.000 1.126 35 S CA -0.998 57.376 58.200 0.290 0.000 0.881 35 S CB 1.687 65.009 63.200 0.203 0.000 1.132 35 S HN 0.775 nan 8.310 nan 0.000 0.492 36 W N 0.916 122.346 121.300 0.217 0.000 2.844 36 W HA 0.668 5.328 4.660 0.000 0.000 0.340 36 W C -1.002 175.670 176.519 0.256 0.000 1.093 36 W CA -0.179 57.328 57.345 0.270 0.000 1.212 36 W CB 1.784 31.332 29.460 0.147 0.000 1.422 36 W HN 0.470 nan 8.180 nan 0.000 0.515 37 T N 3.399 117.682 114.554 -0.451 0.000 2.812 37 T HA 0.401 4.751 4.350 0.000 0.000 0.282 37 T C 0.792 174.690 174.700 -1.337 0.000 0.990 37 T CA 0.335 62.121 62.100 -0.524 0.000 0.960 37 T CB 1.640 70.588 68.868 0.134 0.000 0.948 37 T HN 0.587 nan 8.240 nan 0.000 0.438 38 E N 2.540 122.002 120.200 -1.231 0.000 2.122 38 E HA 0.057 4.407 4.350 0.000 0.000 0.190 38 E C 0.768 177.155 176.600 -0.354 0.000 0.977 38 E CA 0.726 56.453 56.400 -1.123 0.000 0.820 38 E CB -0.220 29.174 29.700 -0.509 0.000 0.770 38 E HN 0.801 nan 8.360 nan 0.000 0.462 39 E N 1.062 121.153 120.200 -0.182 0.000 2.392 39 E HA 0.085 4.435 4.350 0.000 0.000 0.264 39 E C -1.069 175.561 176.600 0.050 0.000 1.024 39 E CA -0.275 56.126 56.400 0.003 0.000 0.903 39 E CB 0.499 30.262 29.700 0.105 0.000 0.963 39 E HN 0.209 nan 8.360 nan 0.000 0.432 40 D N 3.854 124.293 120.400 0.065 0.000 2.329 40 D HA 0.240 4.880 4.640 0.000 0.000 0.232 40 D C -0.953 175.384 176.300 0.062 0.000 1.088 40 D CA -0.236 53.805 54.000 0.069 0.000 0.835 40 D CB 1.447 42.281 40.800 0.056 0.000 1.078 40 D HN 0.289 nan 8.370 nan 0.000 0.495 41 V N 0.691 120.646 119.914 0.069 0.000 2.686 41 V HA 0.530 4.650 4.120 0.000 0.000 0.306 41 V C 0.055 176.134 176.094 -0.025 0.000 1.065 41 V CA -0.786 61.502 62.300 -0.020 0.000 0.894 41 V CB 2.103 33.836 31.823 -0.150 0.000 1.004 41 V HN 0.263 nan 8.190 nan 0.000 0.424 42 N N 1.968 120.636 118.700 -0.053 0.000 2.460 42 N HA 0.055 4.795 4.740 0.000 0.000 0.193 42 N C 0.390 175.864 175.510 -0.061 0.000 1.080 42 N CA 0.732 53.755 53.050 -0.045 0.000 0.869 42 N CB 0.209 38.675 38.487 -0.035 0.000 1.201 42 N HN 0.980 nan 8.380 nan 0.000 0.457 43 D N 0.919 121.269 120.400 -0.084 0.000 2.223 43 D HA -0.069 4.572 4.640 0.000 0.000 0.250 43 D C 1.087 177.330 176.300 -0.095 0.000 1.287 43 D CA -0.197 53.751 54.000 -0.087 0.000 0.977 43 D CB 0.089 40.834 40.800 -0.091 0.000 1.177 43 D HN -0.201 nan 8.370 nan 0.000 0.536 44 N N -1.128 117.524 118.700 -0.080 0.000 2.272 44 N HA -0.150 4.590 4.740 0.000 0.000 0.185 44 N C 1.412 176.862 175.510 -0.101 0.000 1.014 44 N CA 1.125 54.154 53.050 -0.035 0.000 0.870 44 N CB -0.601 37.876 38.487 -0.017 0.000 0.975 44 N HN 0.464 nan 8.380 nan 0.000 0.433 45 T N 1.651 116.050 114.554 -0.258 0.000 2.624 45 T HA -0.206 4.144 4.350 0.000 0.000 0.266 45 T C 1.981 176.289 174.700 -0.654 0.000 1.050 45 T CA 1.372 63.130 62.100 -0.572 0.000 1.163 45 T CB -0.410 67.998 68.868 -0.767 0.000 0.861 45 T HN 0.268 nan 8.240 nan 0.000 0.443 46 L N -0.524 120.484 121.223 -0.357 0.000 2.129 46 L HA -0.116 4.224 4.340 0.000 0.000 0.212 46 L C 2.270 179.218 176.870 0.129 0.000 1.087 46 L CA 1.396 56.252 54.840 0.026 0.000 0.757 46 L CB -0.512 41.640 42.059 0.154 0.000 0.896 46 L HN 0.240 nan 8.230 nan 0.000 0.434 47 F N 0.909 120.802 119.950 -0.096 0.000 2.098 47 F HA -0.145 4.382 4.527 0.000 0.000 0.294 47 F C 2.453 178.144 175.800 -0.182 0.000 1.107 47 F CA 1.448 59.392 58.000 -0.093 0.000 1.234 47 F CB -0.211 38.723 39.000 -0.110 0.000 1.002 47 F HN -0.175 nan 8.300 nan 0.000 0.472 48 K N -0.702 119.401 120.400 -0.495 0.000 2.032 48 K HA -0.246 4.074 4.320 0.000 0.000 0.209 48 K C 1.928 178.062 176.600 -0.778 0.000 1.048 48 K CA 1.793 57.494 56.287 -0.977 0.000 0.927 48 K CB -0.723 31.136 32.500 -1.069 0.000 0.712 48 K HN 0.288 nan 8.250 nan 0.000 0.441 49 W N 1.067 122.081 121.300 -0.478 0.000 2.303 49 W HA -0.198 4.462 4.660 0.000 0.000 0.287 49 W C 1.914 178.280 176.519 -0.255 0.000 1.213 49 W CA 0.925 58.118 57.345 -0.252 0.000 1.203 49 W CB -0.456 28.924 29.460 -0.133 0.000 1.136 49 W HN 0.156 nan 8.180 nan 0.000 0.547 50 M N -1.064 118.460 119.600 -0.126 0.000 2.098 50 M HA -0.122 4.359 4.480 0.000 0.000 0.262 50 M C 2.083 178.269 176.300 -0.190 0.000 1.072 50 M CA 1.347 56.550 55.300 -0.163 0.000 1.133 50 M CB -1.648 30.812 32.600 -0.233 0.000 1.344 50 M HN -0.055 nan 8.290 nan 0.000 0.414 51 I N -0.678 119.684 120.570 -0.346 0.000 2.163 51 I HA -0.298 3.872 4.170 0.000 0.000 0.240 51 I C 2.396 178.566 176.117 0.088 0.000 1.081 51 I CA 1.404 62.596 61.300 -0.179 0.000 1.353 51 I CB -0.561 37.285 38.000 -0.258 0.000 1.054 51 I HN 0.120 nan 8.210 nan 0.000 0.407 52 F N 1.283 121.203 119.950 -0.050 0.000 2.014 52 F HA -0.204 4.323 4.527 0.000 0.000 0.295 52 F C 2.063 177.844 175.800 -0.032 0.000 1.145 52 F CA 0.843 58.836 58.000 -0.012 0.000 1.178 52 F CB -0.512 38.519 39.000 0.052 0.000 0.972 52 F HN 0.146 nan 8.300 nan 0.000 0.476 53 N N 0.089 118.898 118.700 0.183 0.000 2.322 53 N HA 0.078 4.818 4.740 0.000 0.000 0.194 53 N C 1.168 176.641 175.510 -0.061 0.000 1.126 53 N CA 0.901 53.952 53.050 0.001 0.000 0.845 53 N CB 0.287 38.694 38.487 -0.133 0.000 0.976 53 N HN 0.397 nan 8.380 nan 0.000 0.475 54 G N 0.603 109.383 108.800 -0.034 0.000 2.341 54 G HA2 -0.089 3.871 3.960 0.000 0.000 0.292 54 G HA3 -0.089 3.871 3.960 0.000 0.000 0.292 54 G C 0.422 175.264 174.900 -0.095 0.000 1.021 54 G CA 0.678 45.744 45.100 -0.057 0.000 0.905 54 G HN 0.781 nan 8.290 nan 0.000 0.508 55 G N -2.271 106.453 108.800 -0.126 0.000 2.326 55 G HA2 0.601 4.561 3.960 0.000 0.000 0.413 55 G HA3 0.601 4.561 3.960 0.000 0.000 0.413 55 G C -0.120 174.566 174.900 -0.356 0.000 1.444 55 G CA 0.503 45.482 45.100 -0.202 0.000 1.002 55 G HN 2.036 nan 8.290 nan 0.000 0.649 56 A N 1.755 124.232 122.820 -0.571 0.000 2.477 56 A HA 0.732 5.053 4.320 0.000 0.000 0.246 56 A C -1.614 175.425 177.584 -0.908 0.000 1.078 56 A CA -0.646 50.871 52.037 -0.866 0.000 0.770 56 A CB 0.048 18.338 19.000 -1.182 0.000 1.011 56 A HN 0.617 nan 8.150 nan 0.000 0.494 57 P HA 0.196 nan 4.420 nan 0.000 0.278 57 P C -0.806 176.157 177.300 -0.561 0.000 1.238 57 P CA -0.239 62.417 63.100 -0.739 0.000 0.794 57 P CB 0.539 31.801 31.700 -0.729 0.000 0.955 58 N N -1.324 117.157 118.700 -0.365 0.000 2.791 58 N HA -0.126 4.614 4.740 0.000 0.000 0.250 58 N C -0.533 174.834 175.510 -0.238 0.000 1.082 58 N CA 0.260 53.160 53.050 -0.250 0.000 0.680 58 N CB -2.283 36.077 38.487 -0.213 0.000 0.918 58 N HN 0.467 nan 8.380 nan 0.000 0.555 59 c N 1.545 120.004 118.600 -0.236 0.000 2.566 59 c HA 0.302 4.872 4.570 0.000 0.000 0.393 59 c C 0.732 174.796 174.090 -0.043 0.000 1.309 59 c CA -0.563 55.655 56.329 -0.184 0.000 1.801 59 c CB -0.771 41.612 42.510 -0.212 0.000 2.493 59 c HN 0.299 nan 8.230 nan 0.000 0.575 60 I N 9.167 129.775 120.570 0.064 0.000 2.310 60 I HA 0.283 4.453 4.170 0.000 0.000 0.287 60 I C -1.949 174.267 176.117 0.165 0.000 1.073 60 I CA -2.656 58.733 61.300 0.148 0.000 1.216 60 I CB 0.669 38.852 38.000 0.306 0.000 1.415 60 I HN 0.417 nan 8.210 nan 0.000 0.480 61 P HA 0.076 nan 4.420 nan 0.000 0.265 61 P C 0.931 178.288 177.300 0.095 0.000 1.193 61 P CA 0.021 63.175 63.100 0.090 0.000 0.765 61 P CB 0.812 32.543 31.700 0.052 0.000 0.823 62 c N 2.680 121.337 118.600 0.096 0.000 2.440 62 c HA -0.041 4.529 4.570 0.000 0.000 0.278 62 c C 1.020 175.129 174.090 0.032 0.000 1.295 62 c CA 1.042 57.409 56.329 0.063 0.000 1.738 62 c CB -0.836 41.707 42.510 0.055 0.000 1.987 62 c HN 0.449 nan 8.230 nan 0.000 0.492 63 K N 1.333 121.752 120.400 0.033 0.000 2.367 63 K HA 0.259 4.579 4.320 0.000 0.000 0.263 63 K C 0.378 176.990 176.600 0.020 0.000 1.000 63 K CA -0.100 56.199 56.287 0.019 0.000 0.891 63 K CB 1.067 33.577 32.500 0.016 0.000 1.117 63 K HN 0.316 nan 8.250 nan 0.000 0.443 64 E N 0.985 121.194 120.200 0.015 0.000 2.190 64 E HA -0.010 4.340 4.350 0.000 0.000 0.191 64 E C 0.369 176.974 176.600 0.009 0.000 0.978 64 E CA 0.911 57.319 56.400 0.013 0.000 0.839 64 E CB 0.586 30.293 29.700 0.012 0.000 0.787 64 E HN 0.697 nan 8.360 nan 0.000 0.473 65 T N -2.692 111.866 114.554 0.006 0.000 2.940 65 T HA 0.235 4.585 4.350 0.000 0.000 0.288 65 T C 1.126 175.829 174.700 0.004 0.000 1.045 65 T CA -0.757 61.345 62.100 0.004 0.000 1.018 65 T CB 1.478 70.347 68.868 0.002 0.000 1.151 65 T HN -0.074 nan 8.240 nan 0.000 0.529 66 c N 0.599 119.201 118.600 0.004 0.000 2.449 66 c HA 0.091 4.661 4.570 0.000 0.000 0.283 66 c C 1.410 175.501 174.090 0.001 0.000 1.453 66 c CA 0.198 56.529 56.329 0.003 0.000 1.779 66 c CB -1.666 40.846 42.510 0.003 0.000 1.779 66 c HN 0.948 nan 8.230 nan 0.000 0.546 67 E N 1.801 122.001 120.200 -0.000 0.000 2.608 67 E HA -0.112 4.238 4.350 0.000 0.000 0.259 67 E C -0.005 176.592 176.600 -0.004 0.000 0.951 67 E CA 0.400 56.799 56.400 -0.003 0.000 0.945 67 E CB 0.160 29.858 29.700 -0.004 0.000 0.916 67 E HN 0.468 nan 8.360 nan 0.000 0.477 68 N N 2.040 120.736 118.700 -0.005 0.000 2.758 68 N HA -0.150 4.591 4.740 0.000 0.000 0.248 68 N C -1.634 173.873 175.510 -0.005 0.000 1.076 68 N CA 0.908 53.954 53.050 -0.008 0.000 0.696 68 N CB -1.138 37.342 38.487 -0.011 0.000 0.979 68 N HN 0.213 nan 8.380 nan 0.000 0.550 69 V N 0.613 120.525 119.914 -0.003 0.000 2.376 69 V HA 0.250 4.371 4.120 0.000 0.000 0.287 69 V C -0.020 176.074 176.094 0.000 0.000 1.015 69 V CA -0.849 61.451 62.300 0.000 0.000 0.834 69 V CB 2.097 33.922 31.823 0.004 0.000 1.001 69 V HN 0.089 nan 8.190 nan 0.000 0.428 70 D N 3.185 123.585 120.400 -0.000 0.000 2.317 70 D HA 0.309 4.949 4.640 0.000 0.000 0.234 70 D C 0.599 176.901 176.300 0.003 0.000 1.112 70 D CA -0.181 53.819 54.000 0.000 0.000 0.840 70 D CB 1.609 42.408 40.800 -0.002 0.000 1.078 70 D HN 0.504 nan 8.370 nan 0.000 0.486 71 c N 3.003 121.605 118.600 0.004 0.000 2.735 71 c HA 0.624 5.194 4.570 0.000 0.000 0.271 71 c C 1.407 175.500 174.090 0.005 0.000 1.281 71 c CA 0.398 56.730 56.329 0.006 0.000 1.719 71 c CB -1.244 41.270 42.510 0.006 0.000 2.024 71 c HN 0.903 nan 8.230 nan 0.000 0.566 72 G N 1.017 109.819 108.800 0.002 0.000 2.508 72 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 72 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 72 G C -2.587 172.314 174.900 0.000 0.000 1.287 72 G CA -0.712 44.389 45.100 0.001 0.000 0.916 72 G HN 0.216 nan 8.290 nan 0.000 0.574 77 c N 2.016 120.618 118.600 0.004 0.000 2.431 77 c HA 1.015 5.585 4.570 0.000 0.000 0.321 77 c C 0.113 174.206 174.090 0.005 0.000 1.202 77 c CA 0.443 56.775 56.329 0.005 0.000 1.398 77 c CB 0.358 42.871 42.510 0.005 0.000 2.047 77 c HN 1.594 nan 8.230 nan 0.000 0.465 78 R N 6.245 126.748 120.500 0.006 0.000 2.561 78 R HA 0.805 5.145 4.340 0.000 0.000 0.297 78 R C -0.627 175.677 176.300 0.005 0.000 0.969 78 R CA -0.584 55.519 56.100 0.005 0.000 0.879 78 R CB 1.161 31.464 30.300 0.005 0.000 1.178 78 R HN 0.787 nan 8.270 nan 0.000 0.445 79 M N 2.511 122.114 119.600 0.004 0.000 2.227 79 M HA 0.225 4.706 4.480 0.000 0.000 0.349 79 M C 0.691 176.994 176.300 0.004 0.000 1.443 79 M CA -0.522 54.781 55.300 0.004 0.000 1.110 79 M CB -0.063 32.539 32.600 0.003 0.000 1.773 79 M HN 0.987 nan 8.290 nan 0.000 0.463 80 N N 2.988 121.690 118.700 0.005 0.000 2.482 80 N HA 0.271 5.011 4.740 0.000 0.000 0.279 80 N C 0.949 176.461 175.510 0.003 0.000 1.182 80 N CA -0.573 52.479 53.050 0.004 0.000 0.969 80 N CB 0.722 39.212 38.487 0.005 0.000 1.201 80 N HN 0.631 nan 8.380 nan 0.000 0.523 81 K N -0.357 120.045 120.400 0.003 0.000 2.148 81 K HA -0.269 4.052 4.320 0.000 0.000 0.213 81 K C 1.714 178.315 176.600 0.001 0.000 1.050 81 K CA 2.373 58.661 56.287 0.002 0.000 0.932 81 K CB -0.466 32.035 32.500 0.001 0.000 0.717 81 K HN 0.683 nan 8.250 nan 0.000 0.462 82 K N 1.544 121.944 120.400 0.001 0.000 2.498 82 K HA 0.058 4.378 4.320 0.000 0.000 0.207 82 K C 0.187 176.787 176.600 0.001 0.000 1.033 82 K CA 0.339 56.626 56.287 -0.001 0.000 1.138 82 K CB -0.470 32.029 32.500 -0.002 0.000 0.860 82 K HN 0.443 nan 8.250 nan 0.000 0.490 83 N N 0.732 119.433 118.700 0.002 0.000 2.641 83 N HA -0.183 4.557 4.740 0.000 0.000 0.267 83 N C -0.979 174.534 175.510 0.004 0.000 1.087 83 N CA 1.220 54.272 53.050 0.003 0.000 0.731 83 N CB -1.721 36.768 38.487 0.003 0.000 0.886 83 N HN 0.662 nan 8.380 nan 0.000 0.547 84 K N 1.619 122.022 120.400 0.005 0.000 2.572 84 K HA 0.413 4.733 4.320 0.000 0.000 0.244 84 K C -2.493 174.112 176.600 0.008 0.000 0.965 84 K CA -2.053 54.238 56.287 0.007 0.000 0.943 84 K CB 1.288 33.791 32.500 0.005 0.000 1.154 84 K HN 0.126 nan 8.250 nan 0.000 0.447 85 P HA -0.061 nan 4.420 nan 0.000 0.261 85 P C -0.941 176.366 177.300 0.012 0.000 1.173 85 P CA 0.363 63.469 63.100 0.010 0.000 0.760 85 P CB 0.521 32.228 31.700 0.011 0.000 0.783 86 R N 1.993 122.499 120.500 0.010 0.000 2.515 86 R HA 0.440 4.780 4.340 0.000 0.000 0.291 86 R C -0.712 175.594 176.300 0.011 0.000 1.046 86 R CA -0.522 55.585 56.100 0.012 0.000 0.914 86 R CB -0.199 30.107 30.300 0.010 0.000 1.191 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 c N 3.978 122.585 118.600 0.012 0.000 2.619 87 c HA 0.497 5.067 4.570 0.000 0.000 0.389 87 c C 1.194 175.289 174.090 0.009 0.000 1.314 87 c CA -0.429 55.906 56.329 0.010 0.000 1.678 87 c CB -1.322 41.195 42.510 0.011 0.000 2.398 87 c HN 0.717 nan 8.230 nan 0.000 0.582 88 V N 2.034 121.952 119.914 0.007 0.000 2.966 88 V HA 0.530 4.650 4.120 0.000 0.000 0.317 88 V C 0.196 176.293 176.094 0.005 0.000 1.070 88 V CA -0.940 61.364 62.300 0.007 0.000 1.008 88 V CB 0.888 32.715 31.823 0.007 0.000 1.070 88 V HN 0.784 nan 8.190 nan 0.000 0.457 89 c N 3.052 121.655 118.600 0.005 0.000 2.442 89 c HA 0.721 5.291 4.570 0.000 0.000 0.362 89 c C 0.824 174.914 174.090 0.000 0.000 1.242 89 c CA 0.423 56.753 56.329 0.001 0.000 1.741 89 c CB -0.936 41.574 42.510 0.000 0.000 2.378 89 c HN 1.143 nan 8.230 nan 0.000 0.549 90 A N 6.151 128.971 122.820 -0.001 0.000 3.082 90 A HA 0.570 4.890 4.320 0.000 0.000 0.328 90 A C -1.906 175.675 177.584 -0.004 0.000 1.089 90 A CA -0.674 51.362 52.037 -0.002 0.000 0.802 90 A CB -0.028 18.972 19.000 0.000 0.000 1.138 90 A HN 0.767 nan 8.150 nan 0.000 0.474 91 P HA 0.184 nan 4.420 nan 0.000 0.274 91 P C -0.707 176.588 177.300 -0.008 0.000 1.237 91 P CA -0.237 62.857 63.100 -0.011 0.000 0.793 91 P CB 0.704 32.393 31.700 -0.018 0.000 0.977 92 D N 0.703 121.099 120.400 -0.008 0.000 2.368 92 D HA -0.008 4.632 4.640 0.000 0.000 0.268 92 D C 0.475 176.771 176.300 -0.006 0.000 1.298 92 D CA -0.033 53.964 54.000 -0.005 0.000 0.938 92 D CB 0.352 41.149 40.800 -0.005 0.000 1.101 92 D HN 0.190 nan 8.370 nan 0.000 0.509 93 c N 1.958 120.556 118.600 -0.003 0.000 3.096 93 c HA -0.064 4.506 4.570 0.000 0.000 0.284 93 c C 2.529 176.619 174.090 0.001 0.000 1.379 93 c CA 0.622 56.950 56.329 -0.002 0.000 1.686 93 c CB -0.937 41.574 42.510 0.001 0.000 2.129 93 c HN 0.825 nan 8.230 nan 0.000 0.586 94 S N 2.186 117.887 115.700 0.003 0.000 2.456 94 S HA -0.314 4.156 4.470 0.000 0.000 0.359 94 S C 0.623 175.226 174.600 0.005 0.000 1.227 94 S CA 1.978 60.181 58.200 0.004 0.000 1.598 94 S CB -1.833 61.369 63.200 0.003 0.000 1.444 94 S HN 0.716 nan 8.310 nan 0.000 0.483 100 G N 1.002 109.827 108.800 0.042 0.000 2.634 100 G HA2 0.371 4.331 3.960 0.000 0.000 0.568 100 G HA3 0.371 4.331 3.960 0.000 0.000 0.568 100 G C -3.330 171.601 174.900 0.052 0.000 1.495 100 G CA -0.168 44.962 45.100 0.050 0.000 0.903 100 G HN 0.749 nan 8.290 nan 0.000 0.646 101 P HA 0.324 nan 4.420 nan 0.000 0.261 101 P C 0.807 178.143 177.300 0.060 0.000 1.203 101 P CA 0.052 63.183 63.100 0.053 0.000 0.767 101 P CB 0.785 32.511 31.700 0.043 0.000 0.785 102 V N 1.899 121.850 119.914 0.062 0.000 2.997 102 V HA 0.508 4.628 4.120 0.000 0.000 0.311 102 V C -0.073 176.029 176.094 0.013 0.000 1.066 102 V CA -0.820 61.504 62.300 0.040 0.000 1.039 102 V CB 1.718 33.563 31.823 0.036 0.000 1.081 102 V HN 0.639 nan 8.190 nan 0.000 0.467 103 c N 3.056 121.587 118.600 -0.116 0.000 2.316 103 c HA 0.813 5.383 4.570 0.000 0.000 0.324 103 c C 0.850 174.812 174.090 -0.214 0.000 1.226 103 c CA 0.146 56.323 56.329 -0.253 0.000 1.450 103 c CB -0.671 41.390 42.510 -0.749 0.000 2.123 103 c HN 1.419 nan 8.230 nan 0.000 0.454 104 G N 4.257 113.072 108.800 0.025 0.000 2.491 104 G HA2 0.337 4.297 3.960 0.000 0.000 0.242 104 G HA3 0.337 4.297 3.960 0.000 0.000 0.242 104 G C 0.620 175.538 174.900 0.029 0.000 1.266 104 G CA -0.435 44.694 45.100 0.048 0.000 0.844 104 G HN 1.025 nan 8.290 nan 0.000 0.571 105 L N 0.976 122.217 121.223 0.029 0.000 2.556 105 L HA -0.065 4.275 4.340 0.000 0.000 0.230 105 L C 1.898 178.880 176.870 0.187 0.000 1.163 105 L CA 1.934 56.834 54.840 0.100 0.000 0.819 105 L CB -0.331 41.743 42.059 0.025 0.000 0.939 105 L HN 0.681 nan 8.230 nan 0.000 0.452 106 D N -1.906 118.591 120.400 0.162 0.000 2.339 106 D HA 0.163 4.803 4.640 0.000 0.000 0.217 106 D C 1.589 178.015 176.300 0.210 0.000 1.050 106 D CA 0.585 54.690 54.000 0.176 0.000 0.856 106 D CB -0.333 40.555 40.800 0.148 0.000 0.922 106 D HN 0.279 nan 8.370 nan 0.000 0.518 107 G N 0.036 108.955 108.800 0.199 0.000 2.159 107 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 107 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 107 G C 0.091 174.994 174.900 0.005 0.000 0.977 107 G CA 0.141 45.274 45.100 0.056 0.000 0.652 107 G HN 0.455 nan 8.290 nan 0.000 0.531 108 K N 1.253 121.673 120.400 0.034 0.000 2.221 108 K HA 0.524 4.844 4.320 0.000 0.000 0.258 108 K C 0.398 176.934 176.600 -0.107 0.000 0.944 108 K CA -0.060 56.189 56.287 -0.064 0.000 0.823 108 K CB 1.298 33.728 32.500 -0.117 0.000 1.113 108 K HN 0.248 nan 8.250 nan 0.000 0.431 109 T N 0.378 114.826 114.554 -0.177 0.000 2.752 109 T HA 0.187 4.537 4.350 0.000 0.000 0.295 109 T C -0.375 174.163 174.700 -0.270 0.000 0.923 109 T CA -0.234 61.784 62.100 -0.137 0.000 1.112 109 T CB -0.218 68.595 68.868 -0.092 0.000 0.884 109 T HN 0.260 nan 8.240 nan 0.000 0.525 110 Y N 1.628 121.908 120.300 -0.033 0.000 2.335 110 Y HA 0.516 5.066 4.550 0.000 0.000 0.339 110 Y C 1.964 177.856 175.900 -0.013 0.000 0.987 110 Y CA -0.671 57.416 58.100 -0.021 0.000 1.140 110 Y CB 0.980 39.426 38.460 -0.025 0.000 1.173 110 Y HN 0.809 nan 8.280 nan 0.000 0.486 111 R N 3.011 123.557 120.500 0.076 0.000 2.113 111 R HA -0.208 4.132 4.340 0.000 0.000 0.244 111 R C 0.042 176.380 176.300 0.064 0.000 1.142 111 R CA 2.292 58.422 56.100 0.051 0.000 0.953 111 R CB -1.490 28.831 30.300 0.034 0.000 0.860 111 R HN 0.857 nan 8.270 nan 0.000 0.438 112 N N -2.461 116.289 118.700 0.083 0.000 2.545 112 N HA 0.291 5.031 4.740 0.000 0.000 0.289 112 N C 0.488 176.036 175.510 0.062 0.000 1.279 112 N CA -0.123 52.963 53.050 0.060 0.000 0.824 112 N CB 1.573 40.088 38.487 0.046 0.000 1.395 112 N HN 0.426 nan 8.380 nan 0.000 0.526 113 E N -0.190 120.032 120.200 0.036 0.000 2.112 113 E HA -0.108 4.242 4.350 0.000 0.000 0.190 113 E C 1.264 177.863 176.600 -0.003 0.000 0.979 113 E CA 0.761 57.171 56.400 0.017 0.000 0.814 113 E CB -0.034 29.673 29.700 0.012 0.000 0.762 113 E HN 0.584 nan 8.360 nan 0.000 0.460 114 c N 0.484 119.087 118.600 0.005 0.000 2.435 114 c HA 0.082 4.652 4.570 0.000 0.000 0.279 114 c C 2.835 176.922 174.090 -0.005 0.000 1.321 114 c CA 1.021 57.347 56.329 -0.005 0.000 1.752 114 c CB -1.181 41.331 42.510 0.003 0.000 1.959 114 c HN 0.636 nan 8.230 nan 0.000 0.500 115 A N -0.010 122.827 122.820 0.028 0.000 1.948 115 A HA -0.202 4.118 4.320 0.000 0.000 0.220 115 A C 2.037 179.623 177.584 0.003 0.000 1.177 115 A CA 2.068 54.146 52.037 0.068 0.000 0.636 115 A CB -0.697 18.394 19.000 0.152 0.000 0.815 115 A HN 0.670 nan 8.150 nan 0.000 0.449 116 L N -0.688 120.467 121.223 -0.112 0.000 1.973 116 L HA -0.110 4.230 4.340 0.000 0.000 0.208 116 L C 2.386 179.105 176.870 -0.251 0.000 1.073 116 L CA 1.822 56.428 54.840 -0.390 0.000 0.746 116 L CB -0.412 41.457 42.059 -0.316 0.000 0.891 116 L HN 0.376 nan 8.230 nan 0.000 0.433 117 L N 0.206 121.345 121.223 -0.140 0.000 2.103 117 L HA -0.350 3.990 4.340 0.000 0.000 0.215 117 L C 3.011 179.835 176.870 -0.077 0.000 1.080 117 L CA 2.366 57.150 54.840 -0.093 0.000 0.764 117 L CB -1.124 40.902 42.059 -0.055 0.000 0.890 117 L HN 0.446 nan 8.230 nan 0.000 0.435 118 K N -0.132 120.231 120.400 -0.061 0.000 1.978 118 K HA -0.105 4.216 4.320 0.000 0.000 0.214 118 K C 2.231 178.807 176.600 -0.040 0.000 1.049 118 K CA 1.639 57.907 56.287 -0.031 0.000 0.939 118 K CB -1.595 30.904 32.500 -0.001 0.000 0.721 118 K HN 0.421 nan 8.250 nan 0.000 0.441 119 A N 0.906 123.689 122.820 -0.062 0.000 1.986 119 A HA -0.215 4.105 4.320 0.000 0.000 0.220 119 A C 2.354 179.892 177.584 -0.076 0.000 1.171 119 A CA 2.218 54.223 52.037 -0.052 0.000 0.640 119 A CB -0.515 18.431 19.000 -0.090 0.000 0.811 119 A HN 0.623 nan 8.150 nan 0.000 0.451 120 R N -0.764 119.666 120.500 -0.117 0.000 2.073 120 R HA -0.187 4.153 4.340 0.000 0.000 0.234 120 R C 2.363 178.633 176.300 -0.050 0.000 1.134 120 R CA 1.907 57.951 56.100 -0.092 0.000 0.952 120 R CB -0.837 29.402 30.300 -0.102 0.000 0.850 120 R HN 0.618 nan 8.270 nan 0.000 0.433 121 c N 1.050 119.626 118.600 -0.041 0.000 2.422 121 c HA -0.049 4.521 4.570 0.000 0.000 0.279 121 c C 2.541 176.623 174.090 -0.012 0.000 1.305 121 c CA 0.956 57.272 56.329 -0.023 0.000 1.757 121 c CB -0.680 41.819 42.510 -0.019 0.000 1.962 121 c HN 0.508 nan 8.230 nan 0.000 0.499 122 K N 1.323 121.717 120.400 -0.010 0.000 1.965 122 K HA -0.048 4.272 4.320 0.000 0.000 0.220 122 K C 1.860 178.462 176.600 0.004 0.000 1.046 122 K CA 3.315 59.603 56.287 0.002 0.000 0.974 122 K CB -0.503 32.003 32.500 0.011 0.000 0.738 122 K HN 0.508 nan 8.250 nan 0.000 0.444 123 E N -0.643 119.559 120.200 0.004 0.000 2.712 123 E HA 0.162 4.512 4.350 0.000 0.000 0.221 123 E C -0.239 176.361 176.600 0.001 0.000 0.943 123 E CA -0.121 56.283 56.400 0.006 0.000 1.259 123 E CB 0.119 29.828 29.700 0.016 0.000 1.167 123 E HN 0.506 nan 8.360 nan 0.000 0.569 124 Q N 1.213 121.007 119.800 -0.010 0.000 2.788 124 Q HA 0.216 4.556 4.340 0.000 0.000 0.278 124 Q C -1.923 174.057 176.000 -0.033 0.000 1.126 124 Q CA -1.900 53.892 55.803 -0.019 0.000 1.017 124 Q CB 1.501 30.224 28.738 -0.025 0.000 1.219 124 Q HN 0.210 nan 8.270 nan 0.000 0.503 125 P HA -0.196 nan 4.420 nan 0.000 0.222 125 P C 0.377 177.659 177.300 -0.031 0.000 1.142 125 P CA 1.312 64.397 63.100 -0.025 0.000 0.788 125 P CB 0.489 32.179 31.700 -0.016 0.000 0.767 126 E N -1.176 119.004 120.200 -0.033 0.000 2.431 126 E HA 0.089 4.440 4.350 0.000 0.000 0.200 126 E C 0.895 177.467 176.600 -0.046 0.000 0.995 126 E CA -0.566 55.813 56.400 -0.035 0.000 0.915 126 E CB -0.518 29.164 29.700 -0.030 0.000 0.930 126 E HN 0.201 nan 8.360 nan 0.000 0.496 127 L N 1.860 123.047 121.223 -0.060 0.000 2.573 127 L HA 0.155 4.495 4.340 0.000 0.000 0.290 127 L C 0.331 177.145 176.870 -0.093 0.000 1.247 127 L CA 1.059 55.846 54.840 -0.089 0.000 0.876 127 L CB 0.015 41.984 42.059 -0.150 0.000 1.123 127 L HN 0.201 nan 8.230 nan 0.000 0.505 128 E N 2.298 122.443 120.200 -0.092 0.000 2.442 128 E HA 0.642 4.992 4.350 0.000 0.000 0.278 128 E C -1.600 174.954 176.600 -0.076 0.000 1.082 128 E CA -0.198 56.155 56.400 -0.078 0.000 0.861 128 E CB 0.947 30.618 29.700 -0.049 0.000 1.462 128 E HN 0.468 nan 8.360 nan 0.000 0.458 129 V N 2.040 121.918 119.914 -0.059 0.000 2.370 129 V HA 0.277 4.397 4.120 0.000 0.000 0.283 129 V C 1.144 177.213 176.094 -0.043 0.000 1.023 129 V CA 0.337 62.602 62.300 -0.059 0.000 0.857 129 V CB 0.765 32.567 31.823 -0.035 0.000 0.985 129 V HN 0.895 nan 8.190 nan 0.000 0.443 130 Q N 4.787 124.542 119.800 -0.075 0.000 2.259 130 Q HA 0.125 4.465 4.340 0.000 0.000 0.201 130 Q C 0.017 176.068 176.000 0.086 0.000 0.938 130 Q CA 0.617 56.422 55.803 0.003 0.000 0.872 130 Q CB 0.402 29.175 28.738 0.059 0.000 0.971 130 Q HN 0.785 nan 8.270 nan 0.000 0.494 131 Y N -1.176 119.143 120.300 0.031 0.000 2.521 131 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 131 Y C -1.443 174.485 175.900 0.047 0.000 1.121 131 Y CA -1.606 56.508 58.100 0.025 0.000 1.037 131 Y CB 0.959 39.427 38.460 0.014 0.000 1.330 131 Y HN -0.138 nan 8.280 nan 0.000 0.452 132 Q N 2.245 122.203 119.800 0.263 0.000 2.327 132 Q HA 0.555 4.895 4.340 0.000 0.000 0.254 132 Q C 0.254 176.396 176.000 0.236 0.000 0.952 132 Q CA 0.508 56.425 55.803 0.190 0.000 0.884 132 Q CB 1.317 30.155 28.738 0.167 0.000 1.224 132 Q HN 1.307 nan 8.270 nan 0.000 0.422 133 G N -0.872 108.020 108.800 0.154 0.000 2.603 133 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 133 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 133 G C -0.532 174.454 174.900 0.143 0.000 1.286 133 G CA -0.717 44.469 45.100 0.142 0.000 0.871 133 G HN 0.783 nan 8.290 nan 0.000 0.568 134 R N -1.482 119.084 120.500 0.109 0.000 2.585 134 R HA 0.436 4.776 4.340 0.000 0.000 0.275 134 R C 0.989 177.386 176.300 0.160 0.000 1.018 134 R CA 0.727 56.879 56.100 0.086 0.000 1.072 134 R CB -0.679 29.653 30.300 0.053 0.000 0.953 134 R HN 1.799 nan 8.270 nan 0.000 0.419 135 c N 2.409 121.068 118.600 0.098 0.000 2.601 135 c HA 0.481 5.051 4.570 0.000 0.000 0.405 135 c C 1.439 175.626 174.090 0.163 0.000 1.441 135 c CA 0.361 56.783 56.329 0.155 0.000 1.555 135 c CB -1.307 41.200 42.510 -0.006 0.000 2.450 135 c HN 1.073 nan 8.230 nan 0.000 0.614 136 K N 3.197 123.731 120.400 0.223 0.000 2.109 136 K HA 0.406 4.726 4.320 0.000 0.000 0.243 136 K C 0.560 177.158 176.600 -0.004 0.000 1.006 136 K CA -0.301 56.013 56.287 0.046 0.000 0.917 136 K CB 0.424 32.896 32.500 -0.048 0.000 1.081 136 K HN 0.800 nan 8.250 nan 0.000 0.468 137 K N 0.390 120.773 120.400 -0.027 0.000 2.387 137 K HA 0.119 4.439 4.320 0.000 0.000 0.203 137 K C -0.291 176.283 176.600 -0.043 0.000 1.030 137 K CA 0.447 56.712 56.287 -0.037 0.000 1.099 137 K CB 0.869 33.355 32.500 -0.022 0.000 0.863 137 K HN 0.855 nan 8.250 nan 0.000 0.529 138 T N -3.828 110.692 114.554 -0.056 0.000 2.916 138 T HA 0.154 4.504 4.350 0.000 0.000 0.305 138 T C 0.670 175.319 174.700 -0.085 0.000 1.119 138 T CA -0.801 61.266 62.100 -0.054 0.000 1.008 138 T CB 1.412 70.258 68.868 -0.036 0.000 1.129 138 T HN -0.043 nan 8.240 nan 0.000 0.480 139 c N 1.346 119.901 118.600 -0.074 0.000 2.485 139 c HA 0.179 4.749 4.570 0.000 0.000 0.283 139 c C 3.120 177.163 174.090 -0.079 0.000 1.478 139 c CA 0.892 57.167 56.329 -0.090 0.000 1.741 139 c CB -2.302 40.175 42.510 -0.055 0.000 1.675 139 c HN 1.083 nan 8.230 nan 0.000 0.573 140 R N 0.813 121.275 120.500 -0.062 0.000 2.154 140 R HA -0.174 4.166 4.340 0.000 0.000 0.236 140 R C 0.878 177.149 176.300 -0.048 0.000 1.121 140 R CA 2.212 58.286 56.100 -0.044 0.000 0.915 140 R CB -0.919 29.360 30.300 -0.036 0.000 0.856 140 R HN 0.539 nan 8.270 nan 0.000 0.431 141 D N -0.671 119.690 120.400 -0.066 0.000 2.233 141 D HA 0.556 5.196 4.640 0.000 0.000 0.240 141 D C -1.407 174.825 176.300 -0.113 0.000 1.074 141 D CA -0.120 53.845 54.000 -0.058 0.000 0.838 141 D CB 1.591 42.370 40.800 -0.036 0.000 1.124 141 D HN 0.275 nan 8.370 nan 0.000 0.475 142 V N 2.774 122.651 119.914 -0.061 0.000 2.966 142 V HA 0.314 4.434 4.120 0.000 0.000 0.288 142 V C -1.179 174.960 176.094 0.074 0.000 1.380 142 V CA -1.096 61.148 62.300 -0.094 0.000 0.966 142 V CB 1.696 33.431 31.823 -0.146 0.000 1.115 142 V HN 0.486 nan 8.190 nan 0.000 0.436 143 F N 3.601 123.520 119.950 -0.051 0.000 2.769 143 F HA 0.547 5.074 4.527 0.000 0.000 0.358 143 F C 0.219 176.034 175.800 0.026 0.000 1.285 143 F CA -0.321 57.675 58.000 -0.006 0.000 1.199 143 F CB 0.413 39.419 39.000 0.010 0.000 1.558 143 F HN 0.591 nan 8.300 nan 0.000 0.583 144 c N 5.409 123.797 118.600 -0.354 0.000 2.601 144 c HA 0.139 4.709 4.570 0.000 0.000 0.405 144 c C -1.734 172.007 174.090 -0.581 0.000 1.441 144 c CA -0.715 55.431 56.329 -0.305 0.000 1.555 144 c CB -0.828 41.586 42.510 -0.159 0.000 2.450 144 c HN 0.495 nan 8.230 nan 0.000 0.614 145 P HA 0.166 nan 4.420 nan 0.000 0.258 145 P C 0.893 178.024 177.300 -0.283 0.000 1.172 145 P CA 1.953 64.829 63.100 -0.373 0.000 0.762 145 P CB 0.004 31.630 31.700 -0.124 0.000 0.764 146 G N 4.286 112.917 108.800 -0.282 0.000 2.629 146 G HA2 -0.389 3.571 3.960 0.000 0.000 0.313 146 G HA3 -0.389 3.571 3.960 0.000 0.000 0.313 146 G C 1.421 176.251 174.900 -0.118 0.000 1.217 146 G CA 0.784 45.806 45.100 -0.130 0.000 0.994 146 G HN 0.419 nan 8.290 nan 0.000 0.549 147 S N 1.328 116.986 115.700 -0.070 0.000 2.399 147 S HA 0.071 4.541 4.470 0.000 0.000 0.231 147 S C 1.838 176.406 174.600 -0.054 0.000 1.022 147 S CA 1.637 59.809 58.200 -0.048 0.000 0.983 147 S CB -0.674 62.507 63.200 -0.031 0.000 0.803 147 S HN 1.873 nan 8.310 nan 0.000 0.480 148 S N 1.400 117.057 115.700 -0.071 0.000 2.564 148 S HA 0.137 4.607 4.470 0.000 0.000 0.263 148 S C 0.006 174.577 174.600 -0.049 0.000 1.378 148 S CA -0.238 57.929 58.200 -0.055 0.000 0.996 148 S CB -0.003 63.164 63.200 -0.056 0.000 0.881 148 S HN 0.280 nan 8.310 nan 0.000 0.555 149 T N 0.385 114.923 114.554 -0.027 0.000 2.928 149 T HA 0.356 4.706 4.350 0.000 0.000 0.296 149 T C -0.125 174.570 174.700 -0.008 0.000 1.000 149 T CA -0.641 61.448 62.100 -0.018 0.000 0.989 149 T CB 0.950 69.813 68.868 -0.008 0.000 1.005 149 T HN 0.962 nan 8.240 nan 0.000 0.442 150 c N 4.079 122.665 118.600 -0.024 0.000 2.676 150 c HA 0.690 5.260 4.570 0.000 0.000 0.416 150 c C 0.241 174.334 174.090 0.005 0.000 1.299 150 c CA 0.310 56.624 56.329 -0.026 0.000 2.048 150 c CB -0.909 41.553 42.510 -0.081 0.000 2.713 150 c HN 0.755 nan 8.230 nan 0.000 0.624 151 V N 4.829 124.768 119.914 0.041 0.000 3.188 151 V HA 0.725 4.845 4.120 0.000 0.000 0.305 151 V C -0.426 175.719 176.094 0.085 0.000 1.232 151 V CA -0.311 62.025 62.300 0.061 0.000 1.043 151 V CB 2.310 34.182 31.823 0.081 0.000 1.068 151 V HN 1.015 nan 8.190 nan 0.000 0.439 152 V N -0.718 119.242 119.914 0.077 0.000 2.925 152 V HA 0.866 4.986 4.120 0.000 0.000 0.311 152 V C -0.976 175.181 176.094 0.105 0.000 1.104 152 V CA -0.769 61.577 62.300 0.077 0.000 0.954 152 V CB 1.866 33.702 31.823 0.023 0.000 1.022 152 V HN 0.945 nan 8.190 nan 0.000 0.427 153 D N 2.103 122.582 120.400 0.131 0.000 2.529 153 D HA 0.239 4.879 4.640 0.000 0.000 0.273 153 D C 1.345 177.687 176.300 0.070 0.000 1.197 153 D CA -0.150 53.925 54.000 0.125 0.000 1.070 153 D CB 0.556 41.479 40.800 0.206 0.000 1.134 153 D HN 0.672 nan 8.370 nan 0.000 0.590 154 Q N -0.671 119.164 119.800 0.058 0.000 2.197 154 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 154 Q C 0.475 176.496 176.000 0.035 0.000 0.984 154 Q CA 1.765 57.591 55.803 0.038 0.000 0.869 154 Q CB -0.924 27.833 28.738 0.031 0.000 0.906 154 Q HN 0.507 nan 8.270 nan 0.000 0.426 155 T N 1.004 115.584 114.554 0.043 0.000 3.134 155 T HA 0.118 4.468 4.350 0.000 0.000 0.260 155 T C -0.460 174.254 174.700 0.023 0.000 1.027 155 T CA -0.086 62.033 62.100 0.033 0.000 0.913 155 T CB -0.050 68.840 68.868 0.036 0.000 1.046 155 T HN 0.345 nan 8.240 nan 0.000 0.553 156 N N 3.181 121.895 118.700 0.024 0.000 2.469 156 N HA -0.137 4.603 4.740 0.000 0.000 0.283 156 N C -1.740 173.755 175.510 -0.026 0.000 1.326 156 N CA 0.315 53.367 53.050 0.004 0.000 0.646 156 N CB -0.919 37.568 38.487 -0.000 0.000 0.894 156 N HN 0.286 nan 8.380 nan 0.000 0.533 157 N N 0.513 119.178 118.700 -0.059 0.000 2.500 157 N HA 0.487 5.227 4.740 0.000 0.000 0.291 157 N C -0.686 174.643 175.510 -0.303 0.000 1.092 157 N CA -0.287 52.646 53.050 -0.195 0.000 0.890 157 N CB 1.600 39.938 38.487 -0.248 0.000 1.466 157 N HN 0.520 nan 8.380 nan 0.000 0.507 158 A N 2.421 125.113 122.820 -0.214 0.000 2.492 158 A HA 0.422 4.742 4.320 0.000 0.000 0.254 158 A C -1.006 176.511 177.584 -0.112 0.000 1.091 158 A CA 0.514 52.466 52.037 -0.141 0.000 0.768 158 A CB -0.199 18.688 19.000 -0.190 0.000 1.028 158 A HN 0.531 nan 8.150 nan 0.000 0.498 159 Y N 0.157 120.558 120.300 0.167 0.000 2.462 159 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 159 Y C -0.018 175.971 175.900 0.149 0.000 0.976 159 Y CA -0.989 57.234 58.100 0.205 0.000 1.044 159 Y CB 2.077 40.597 38.460 0.099 0.000 1.230 159 Y HN 0.647 nan 8.280 nan 0.000 0.455 160 c N 3.986 122.812 118.600 0.377 0.000 2.251 160 c HA 0.809 5.379 4.570 0.000 0.000 0.323 160 c C -0.043 174.121 174.090 0.124 0.000 1.241 160 c CA -0.698 55.750 56.329 0.199 0.000 1.601 160 c CB -0.913 41.725 42.510 0.213 0.000 2.251 160 c HN 0.562 nan 8.230 nan 0.000 0.488 161 V N 3.044 123.000 119.914 0.069 0.000 3.155 161 V HA 0.715 4.835 4.120 0.000 0.000 0.313 161 V C 0.190 176.285 176.094 0.002 0.000 1.162 161 V CA -0.582 61.734 62.300 0.028 0.000 1.048 161 V CB 2.549 34.383 31.823 0.019 0.000 1.092 161 V HN 0.776 nan 8.190 nan 0.000 0.447 162 T N -1.329 113.218 114.554 -0.011 0.000 2.859 162 T HA 0.606 4.956 4.350 0.000 0.000 0.281 162 T C -0.581 174.107 174.700 -0.021 0.000 1.005 162 T CA -0.537 61.553 62.100 -0.018 0.000 1.025 162 T CB 0.980 69.835 68.868 -0.022 0.000 0.977 162 T HN 0.681 nan 8.240 nan 0.000 0.458 163 c N 3.562 122.150 118.600 -0.021 0.000 2.382 163 c HA 0.626 5.196 4.570 0.000 0.000 0.327 163 c C 0.633 174.705 174.090 -0.029 0.000 1.250 163 c CA -1.008 55.306 56.329 -0.025 0.000 1.707 163 c CB 0.272 42.770 42.510 -0.019 0.000 2.272 163 c HN 1.025 nan 8.230 nan 0.000 0.506 164 N N 1.677 120.353 118.700 -0.040 0.000 2.470 164 N HA 0.207 4.947 4.740 0.000 0.000 0.268 164 N C 0.942 176.423 175.510 -0.049 0.000 1.136 164 N CA 0.121 53.144 53.050 -0.046 0.000 0.961 164 N CB 0.524 38.975 38.487 -0.060 0.000 1.067 164 N HN 0.616 nan 8.380 nan 0.000 0.468 165 R N 3.091 123.568 120.500 -0.038 0.000 2.335 165 R HA 0.269 4.609 4.340 0.000 0.000 0.210 165 R C 0.021 176.301 176.300 -0.034 0.000 0.892 165 R CA 0.118 56.202 56.100 -0.027 0.000 1.048 165 R CB 0.424 30.720 30.300 -0.008 0.000 1.067 165 R HN 0.509 nan 8.270 nan 0.000 0.524 166 I N 1.935 122.478 120.570 -0.045 0.000 2.276 166 I HA 0.182 4.352 4.170 0.000 0.000 0.290 166 I C -0.406 175.665 176.117 -0.078 0.000 1.109 166 I CA -0.472 60.803 61.300 -0.042 0.000 1.229 166 I CB 0.852 38.835 38.000 -0.028 0.000 1.452 166 I HN -0.032 nan 8.210 nan 0.000 0.497 167 c N 6.707 125.236 118.600 -0.118 0.000 2.322 167 c HA 0.429 4.999 4.570 0.000 0.000 0.324 167 c C -1.922 172.122 174.090 -0.076 0.000 1.284 167 c CA -1.460 54.756 56.329 -0.189 0.000 1.606 167 c CB 0.723 42.916 42.510 -0.529 0.000 2.251 167 c HN 0.505 nan 8.230 nan 0.000 0.502 168 P HA 0.028 nan 4.420 nan 0.000 0.261 168 P C -0.124 177.204 177.300 0.047 0.000 1.183 168 P CA 0.410 63.510 63.100 0.000 0.000 0.761 168 P CB 0.325 32.019 31.700 -0.010 0.000 0.785 169 E N 4.960 125.193 120.200 0.056 0.000 2.498 169 E HA 0.027 4.377 4.350 0.000 0.000 0.252 169 E C -1.374 175.240 176.600 0.024 0.000 1.025 169 E CA -1.459 54.977 56.400 0.059 0.000 0.938 169 E CB 0.019 29.738 29.700 0.031 0.000 0.947 169 E HN 0.322 nan 8.360 nan 0.000 0.478 173 S N 2.321 118.112 115.700 0.151 0.000 2.425 173 S HA 0.151 4.621 4.470 0.000 0.000 0.225 173 S C 0.783 175.569 174.600 0.310 0.000 1.024 173 S CA 0.839 59.172 58.200 0.221 0.000 0.951 173 S CB -0.238 63.025 63.200 0.105 0.000 0.796 173 S HN 0.727 nan 8.310 nan 0.000 0.498 174 E N 0.351 120.675 120.200 0.207 0.000 2.939 174 E HA 0.341 4.691 4.350 0.000 0.000 0.215 174 E C 1.383 178.081 176.600 0.164 0.000 1.025 174 E CA 0.160 56.682 56.400 0.204 0.000 1.259 174 E CB -0.056 29.716 29.700 0.119 0.000 1.228 174 E HN 0.676 nan 8.360 nan 0.000 0.443 175 Q N -0.080 119.803 119.800 0.139 0.000 2.398 175 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 175 Q C 0.294 176.335 176.000 0.068 0.000 0.932 175 Q CA 0.332 56.165 55.803 0.050 0.000 0.916 175 Q CB -0.501 28.223 28.738 -0.024 0.000 1.024 175 Q HN 0.409 nan 8.270 nan 0.000 0.504 176 Y N -0.057 120.274 120.300 0.052 0.000 2.861 176 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 176 Y C 0.518 176.457 175.900 0.066 0.000 1.272 176 Y CA 0.759 58.895 58.100 0.059 0.000 1.502 176 Y CB 0.298 38.785 38.460 0.044 0.000 1.333 176 Y HN 0.330 nan 8.280 nan 0.000 0.634 177 L N 2.076 123.457 121.223 0.262 0.000 2.424 177 L HA 0.441 4.782 4.340 0.000 0.000 0.258 177 L C -1.311 175.635 176.870 0.126 0.000 0.995 177 L CA -0.850 54.080 54.840 0.150 0.000 0.821 177 L CB 2.091 44.202 42.059 0.086 0.000 1.383 177 L HN 0.602 nan 8.230 nan 0.000 0.410 178 c N 1.687 120.248 118.600 -0.064 0.000 2.251 178 c HA 0.749 5.319 4.570 0.000 0.000 0.323 178 c C 0.944 174.897 174.090 -0.229 0.000 1.241 178 c CA -0.476 55.721 56.329 -0.220 0.000 1.601 178 c CB -0.337 41.757 42.510 -0.694 0.000 2.251 178 c HN 0.889 nan 8.230 nan 0.000 0.488 179 G N 4.712 113.537 108.800 0.042 0.000 2.544 179 G HA2 0.094 4.054 3.960 0.000 0.000 0.242 179 G HA3 0.094 4.054 3.960 0.000 0.000 0.242 179 G C 0.742 175.601 174.900 -0.069 0.000 1.247 179 G CA -0.269 44.859 45.100 0.046 0.000 0.840 179 G HN 0.874 nan 8.290 nan 0.000 0.578 180 N N 0.519 119.169 118.700 -0.082 0.000 2.575 180 N HA -0.076 4.664 4.740 0.000 0.000 0.192 180 N C 1.013 176.491 175.510 -0.053 0.000 1.200 180 N CA 0.853 53.847 53.050 -0.092 0.000 0.897 180 N CB 0.375 38.811 38.487 -0.086 0.000 0.990 180 N HN 0.705 nan 8.380 nan 0.000 0.449 181 D N -1.458 118.942 120.400 -0.002 0.000 2.367 181 D HA 0.095 4.735 4.640 0.000 0.000 0.207 181 D C 1.308 177.610 176.300 0.002 0.000 1.034 181 D CA 0.572 54.582 54.000 0.017 0.000 0.861 181 D CB -0.063 40.781 40.800 0.073 0.000 0.943 181 D HN 0.125 nan 8.370 nan 0.000 0.515 182 G N -0.099 108.695 108.800 -0.010 0.000 2.176 182 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 182 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 182 G C 0.015 174.896 174.900 -0.031 0.000 0.986 182 G CA 0.113 45.197 45.100 -0.026 0.000 0.643 182 G HN 0.350 nan 8.290 nan 0.000 0.522 183 V N 1.829 121.729 119.914 -0.023 0.000 2.465 183 V HA 0.549 4.669 4.120 0.000 0.000 0.279 183 V C 0.888 176.855 176.094 -0.211 0.000 1.045 183 V CA 0.021 62.213 62.300 -0.179 0.000 0.938 183 V CB 1.502 33.101 31.823 -0.374 0.000 0.986 183 V HN 0.274 nan 8.190 nan 0.000 0.467 184 T N 5.399 119.829 114.554 -0.207 0.000 2.794 184 T HA 0.466 4.816 4.350 0.000 0.000 0.296 184 T C -0.675 173.935 174.700 -0.150 0.000 0.949 184 T CA 0.295 62.359 62.100 -0.059 0.000 1.101 184 T CB -0.017 68.844 68.868 -0.011 0.000 0.905 184 T HN 0.449 nan 8.240 nan 0.000 0.516 185 Y N 0.619 120.975 120.300 0.093 0.000 2.509 185 Y HA 0.352 4.902 4.550 0.000 0.000 0.341 185 Y C 1.600 177.501 175.900 0.001 0.000 1.038 185 Y CA -0.869 57.255 58.100 0.041 0.000 1.089 185 Y CB 1.801 40.280 38.460 0.032 0.000 1.241 185 Y HN 0.584 nan 8.280 nan 0.000 0.468 186 S N 0.302 115.953 115.700 -0.082 0.000 2.362 186 S HA -0.031 4.439 4.470 0.000 0.000 0.221 186 S C 0.400 174.910 174.600 -0.150 0.000 1.032 186 S CA 1.038 58.967 58.200 -0.452 0.000 0.973 186 S CB -0.092 62.758 63.200 -0.584 0.000 0.849 186 S HN 0.694 nan 8.310 nan 0.000 0.465 187 S N -0.618 115.186 115.700 0.173 0.000 2.667 187 S HA 0.793 5.263 4.470 0.000 0.000 0.292 187 S C 0.704 175.348 174.600 0.073 0.000 1.126 187 S CA -0.295 57.973 58.200 0.114 0.000 0.881 187 S CB 1.508 64.770 63.200 0.105 0.000 1.132 187 S HN 0.163 nan 8.310 nan 0.000 0.492 188 A N 0.032 122.852 122.820 -0.001 0.000 1.972 188 A HA -0.029 4.291 4.320 0.000 0.000 0.219 188 A C 2.331 179.868 177.584 -0.079 0.000 1.169 188 A CA 1.600 53.609 52.037 -0.046 0.000 0.635 188 A CB -1.487 17.485 19.000 -0.047 0.000 0.810 188 A HN 0.973 nan 8.150 nan 0.000 0.446 189 c N -0.929 117.614 118.600 -0.095 0.000 2.432 189 c HA -0.140 4.430 4.570 0.000 0.000 0.277 189 c C 2.652 176.622 174.090 -0.200 0.000 1.249 189 c CA 1.334 57.559 56.329 -0.174 0.000 1.725 189 c CB -1.416 40.945 42.510 -0.248 0.000 2.028 189 c HN 0.716 nan 8.230 nan 0.000 0.477 190 H N -0.281 118.775 119.070 -0.022 0.000 2.389 190 H HA -0.075 4.481 4.556 0.000 0.000 0.299 190 H C 2.349 177.657 175.328 -0.034 0.000 1.081 190 H CA 1.615 57.686 56.048 0.038 0.000 1.345 190 H CB -0.591 29.251 29.762 0.133 0.000 1.393 190 H HN 0.484 nan 8.280 nan 0.000 0.520 191 L N 0.715 121.865 121.223 -0.122 0.000 2.027 191 L HA -0.181 4.159 4.340 0.000 0.000 0.206 191 L C 2.697 179.386 176.870 -0.301 0.000 1.074 191 L CA 1.121 55.621 54.840 -0.567 0.000 0.745 191 L CB -0.096 41.658 42.059 -0.507 0.000 0.898 191 L HN 0.147 nan 8.230 nan 0.000 0.433 192 R N -0.169 120.225 120.500 -0.176 0.000 2.080 192 R HA -0.244 4.096 4.340 0.000 0.000 0.236 192 R C 2.367 178.613 176.300 -0.090 0.000 1.137 192 R CA 1.882 57.908 56.100 -0.123 0.000 0.943 192 R CB -0.370 29.869 30.300 -0.103 0.000 0.846 192 R HN 0.272 nan 8.270 nan 0.000 0.431 193 K N 0.414 120.770 120.400 -0.074 0.000 2.059 193 K HA -0.213 4.107 4.320 0.000 0.000 0.212 193 K C 2.009 178.610 176.600 0.002 0.000 1.050 193 K CA 1.817 58.084 56.287 -0.034 0.000 0.927 193 K CB -0.151 32.335 32.500 -0.024 0.000 0.714 193 K HN 0.219 nan 8.250 nan 0.000 0.447 194 A N 0.141 122.974 122.820 0.022 0.000 1.930 194 A HA -0.095 4.225 4.320 0.000 0.000 0.217 194 A C 2.137 179.722 177.584 0.002 0.000 1.175 194 A CA 1.946 54.020 52.037 0.063 0.000 0.627 194 A CB -0.722 18.393 19.000 0.193 0.000 0.815 194 A HN 0.426 nan 8.150 nan 0.000 0.443 195 T N -1.121 113.396 114.554 -0.062 0.000 2.777 195 T HA -0.177 4.173 4.350 0.000 0.000 0.266 195 T C 1.970 176.652 174.700 -0.029 0.000 1.040 195 T CA 1.432 63.496 62.100 -0.060 0.000 1.141 195 T CB -0.696 68.115 68.868 -0.094 0.000 0.868 195 T HN 0.610 nan 8.240 nan 0.000 0.444 196 c N 0.886 119.469 118.600 -0.028 0.000 2.462 196 c HA 0.077 4.647 4.570 0.000 0.000 0.278 196 c C 2.632 176.720 174.090 -0.004 0.000 1.253 196 c CA 0.357 56.677 56.329 -0.015 0.000 1.713 196 c CB -1.450 41.047 42.510 -0.022 0.000 2.049 196 c HN 0.532 nan 8.230 nan 0.000 0.477 197 L N 0.447 121.671 121.223 0.002 0.000 1.990 197 L HA -0.182 4.158 4.340 0.000 0.000 0.213 197 L C 2.530 179.407 176.870 0.012 0.000 1.072 197 L CA 1.635 56.481 54.840 0.010 0.000 0.755 197 L CB -0.837 41.235 42.059 0.022 0.000 0.889 197 L HN 0.388 nan 8.230 nan 0.000 0.432 198 L N 0.357 121.590 121.223 0.015 0.000 2.127 198 L HA -0.124 4.216 4.340 0.000 0.000 0.211 198 L C 1.560 178.435 176.870 0.007 0.000 1.089 198 L CA 1.925 56.773 54.840 0.015 0.000 0.757 198 L CB -0.886 41.183 42.059 0.018 0.000 0.899 198 L HN 0.478 nan 8.230 nan 0.000 0.434 199 G N -0.904 107.899 108.800 0.004 0.000 2.143 199 G HA2 -0.337 3.623 3.960 0.000 0.000 0.249 199 G HA3 -0.337 3.623 3.960 0.000 0.000 0.249 199 G C 0.561 175.466 174.900 0.008 0.000 0.981 199 G CA 0.485 45.589 45.100 0.006 0.000 0.665 199 G HN 0.642 nan 8.290 nan 0.000 0.528 200 R N -0.622 119.880 120.500 0.003 0.000 2.831 200 R HA 0.645 4.985 4.340 0.000 0.000 0.266 200 R C -0.602 175.693 176.300 -0.008 0.000 1.051 200 R CA -0.234 55.867 56.100 0.002 0.000 0.943 200 R CB 0.758 31.059 30.300 0.002 0.000 1.228 200 R HN 0.129 nan 8.270 nan 0.000 0.467 201 S N 1.276 116.971 115.700 -0.010 0.000 2.523 201 S HA 0.271 4.741 4.470 0.000 0.000 0.275 201 S C 1.028 175.608 174.600 -0.034 0.000 1.281 201 S CA -0.442 57.743 58.200 -0.024 0.000 1.050 201 S CB 0.801 63.989 63.200 -0.019 0.000 0.937 201 S HN 0.470 nan 8.310 nan 0.000 0.492 202 I N 1.979 122.516 120.570 -0.056 0.000 2.729 202 I HA 0.231 4.401 4.170 0.000 0.000 0.256 202 I C 1.222 177.292 176.117 -0.079 0.000 1.115 202 I CA 0.382 61.642 61.300 -0.068 0.000 1.446 202 I CB -0.458 37.472 38.000 -0.115 0.000 1.176 202 I HN 0.840 nan 8.210 nan 0.000 0.446 203 G N 2.374 111.118 108.800 -0.093 0.000 2.825 203 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 203 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 203 G C -0.845 173.991 174.900 -0.107 0.000 1.362 203 G CA -0.621 44.427 45.100 -0.087 0.000 0.975 203 G HN 0.222 nan 8.290 nan 0.000 0.594 204 L N 2.631 123.795 121.223 -0.098 0.000 2.305 204 L HA 0.746 5.086 4.340 0.000 0.000 0.281 204 L C 1.367 178.173 176.870 -0.106 0.000 1.085 204 L CA 1.093 55.870 54.840 -0.106 0.000 0.813 204 L CB 1.205 43.220 42.059 -0.074 0.000 1.157 204 L HN 1.386 nan 8.230 nan 0.000 0.436 205 A N 4.711 127.417 122.820 -0.190 0.000 1.862 205 A HA 0.275 4.595 4.320 0.000 0.000 0.211 205 A C -0.216 177.328 177.584 -0.067 0.000 1.220 205 A CA 1.377 53.288 52.037 -0.211 0.000 0.616 205 A CB -0.265 18.454 19.000 -0.468 0.000 0.878 205 A HN 0.864 nan 8.150 nan 0.000 0.453 206 Y N -3.003 117.305 120.300 0.013 0.000 2.713 206 Y HA 0.666 5.216 4.550 0.000 0.000 0.335 206 Y C -1.090 174.833 175.900 0.038 0.000 1.222 206 Y CA -1.797 56.315 58.100 0.020 0.000 1.061 206 Y CB 0.283 38.754 38.460 0.018 0.000 1.314 206 Y HN 0.080 nan 8.280 nan 0.000 0.453 207 E N 0.892 121.246 120.200 0.257 0.000 2.266 207 E HA 0.600 4.950 4.350 0.000 0.000 0.277 207 E C 0.181 176.917 176.600 0.227 0.000 1.018 207 E CA 0.238 56.748 56.400 0.183 0.000 0.840 207 E CB 1.497 31.272 29.700 0.126 0.000 1.082 207 E HN 1.131 nan 8.360 nan 0.000 0.395 208 G N 1.905 110.824 108.800 0.198 0.000 2.409 208 G HA2 -0.159 3.801 3.960 0.000 0.000 0.421 208 G HA3 -0.159 3.801 3.960 0.000 0.000 0.421 208 G C -0.974 174.027 174.900 0.168 0.000 1.259 208 G CA -1.049 44.155 45.100 0.174 0.000 1.011 208 G HN 0.396 nan 8.290 nan 0.000 0.497 209 K N -1.084 119.355 120.400 0.066 0.000 2.168 209 K HA 0.454 4.774 4.320 0.000 0.000 0.258 209 K C 0.274 176.959 176.600 0.142 0.000 1.010 209 K CA -0.233 56.066 56.287 0.020 0.000 0.929 209 K CB 0.928 33.347 32.500 -0.134 0.000 0.998 209 K HN 0.542 nan 8.250 nan 0.000 0.479 210 c N 3.463 122.118 118.600 0.092 0.000 2.651 210 c HA 0.143 4.713 4.570 0.000 0.000 0.410 210 c C 0.703 174.899 174.090 0.177 0.000 1.372 210 c CA -0.598 55.822 56.329 0.151 0.000 1.707 210 c CB -1.824 40.708 42.510 0.038 0.000 2.501 210 c HN 0.601 nan 8.230 nan 0.000 0.598 211 I N 1.720 122.467 120.570 0.295 0.000 2.385 211 I HA 0.459 4.629 4.170 0.000 0.000 0.294 211 I C -0.138 176.061 176.117 0.137 0.000 0.988 211 I CA -0.468 60.913 61.300 0.135 0.000 1.265 211 I CB 0.781 38.795 38.000 0.024 0.000 1.388 211 I HN 0.453 nan 8.210 nan 0.000 0.480 212 K N 5.747 126.199 120.400 0.086 0.000 2.250 212 K HA 0.598 4.918 4.320 0.000 0.000 0.285 212 K C -0.415 176.246 176.600 0.101 0.000 1.097 212 K CA -0.308 56.035 56.287 0.094 0.000 0.913 212 K CB 1.218 33.757 32.500 0.065 0.000 1.179 212 K HN 0.825 nan 8.250 nan 0.000 0.462 213 A N 2.273 125.191 122.820 0.163 0.000 2.355 213 A HA 0.550 4.870 4.320 0.000 0.000 0.324 213 A C 0.752 178.505 177.584 0.281 0.000 1.117 213 A CA -0.589 51.557 52.037 0.182 0.000 0.785 213 A CB 1.248 20.358 19.000 0.185 0.000 1.254 213 A HN 0.684 nan 8.150 nan 0.000 0.453 214 K N 0.280 120.724 120.400 0.072 0.000 2.202 214 K HA 0.604 4.924 4.320 0.000 0.000 0.201 214 K C 0.992 177.265 176.600 -0.545 0.000 1.051 214 K CA 1.951 58.188 56.287 -0.083 0.000 0.977 214 K CB -0.627 31.823 32.500 -0.084 0.000 0.792 214 K HN 1.948 nan 8.250 nan 0.000 0.469 215 S N -1.653 113.785 115.700 -0.437 0.000 2.685 215 S HA 0.486 4.956 4.470 0.000 0.000 0.282 215 S C 0.987 175.486 174.600 -0.168 0.000 1.159 215 S CA 0.027 57.859 58.200 -0.613 0.000 0.833 215 S CB 0.831 63.803 63.200 -0.381 0.000 1.151 215 S HN 0.236 nan 8.310 nan 0.000 0.485 216 c N 0.930 119.488 118.600 -0.069 0.000 2.437 216 c HA 0.040 4.610 4.570 0.000 0.000 0.283 216 c C 2.281 176.365 174.090 -0.010 0.000 1.424 216 c CA 0.812 57.181 56.329 0.066 0.000 1.782 216 c CB -1.398 41.161 42.510 0.081 0.000 1.833 216 c HN 0.947 nan 8.230 nan 0.000 0.532 217 E N 0.874 121.044 120.200 -0.049 0.000 2.153 217 E HA -0.178 4.173 4.350 0.000 0.000 0.194 217 E C 1.096 177.667 176.600 -0.047 0.000 0.988 217 E CA 1.075 57.447 56.400 -0.048 0.000 0.811 217 E CB -0.225 29.440 29.700 -0.060 0.000 0.746 217 E HN 0.700 nan 8.360 nan 0.000 0.466 218 D N 0.425 120.796 120.400 -0.047 0.000 2.363 218 D HA 0.036 4.676 4.640 0.000 0.000 0.226 218 D C 0.360 176.606 176.300 -0.091 0.000 1.020 218 D CA 0.607 54.577 54.000 -0.050 0.000 0.892 218 D CB 0.335 41.120 40.800 -0.026 0.000 0.900 218 D HN 0.218 nan 8.370 nan 0.000 0.531 219 I N 0.989 121.495 120.570 -0.108 0.000 2.389 219 I HA 0.189 4.359 4.170 0.000 0.000 0.288 219 I C 0.475 176.501 176.117 -0.152 0.000 0.999 219 I CA -0.666 60.502 61.300 -0.220 0.000 1.129 219 I CB 1.749 39.576 38.000 -0.289 0.000 1.288 219 I HN -0.230 nan 8.210 nan 0.000 0.444 220 Q N 5.461 125.169 119.800 -0.155 0.000 2.406 220 Q HA 0.361 4.701 4.340 0.000 0.000 0.242 220 Q C -0.574 175.396 176.000 -0.051 0.000 1.036 220 Q CA -0.495 55.262 55.803 -0.077 0.000 0.904 220 Q CB 0.730 29.437 28.738 -0.052 0.000 1.244 220 Q HN 0.818 nan 8.270 nan 0.000 0.478 221 c N 2.907 121.493 118.600 -0.024 0.000 2.601 221 c HA 0.727 5.297 4.570 0.000 0.000 0.409 221 c C 1.227 175.332 174.090 0.024 0.000 1.293 221 c CA 0.288 56.628 56.329 0.018 0.000 2.101 221 c CB 0.466 42.990 42.510 0.024 0.000 2.639 221 c HN 0.888 nan 8.230 nan 0.000 0.592 222 T N -0.412 114.168 114.554 0.043 0.000 2.792 222 T HA 0.618 4.968 4.350 0.000 0.000 0.280 222 T C 0.400 175.119 174.700 0.032 0.000 0.990 222 T CA 0.358 62.480 62.100 0.036 0.000 0.960 222 T CB 1.361 70.256 68.868 0.046 0.000 0.939 222 T HN 1.790 nan 8.240 nan 0.000 0.439 223 G N 0.980 109.794 108.800 0.023 0.000 2.167 223 G HA2 0.296 4.256 3.960 0.000 0.000 0.194 223 G HA3 0.296 4.256 3.960 0.000 0.000 0.194 223 G C 1.004 175.913 174.900 0.015 0.000 1.027 223 G CA 0.344 45.455 45.100 0.019 0.000 0.717 223 G HN 2.296 nan 8.290 nan 0.000 0.501 224 G N -0.895 107.913 108.800 0.013 0.000 2.267 224 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 224 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 224 G C 0.678 175.585 174.900 0.012 0.000 0.998 224 G CA 1.211 46.317 45.100 0.011 0.000 0.620 224 G HN 1.122 nan 8.290 nan 0.000 0.529 225 K N 0.825 121.235 120.400 0.016 0.000 2.336 225 K HA 0.468 4.788 4.320 0.000 0.000 0.262 225 K C 0.654 177.266 176.600 0.019 0.000 0.992 225 K CA 0.342 56.641 56.287 0.019 0.000 0.927 225 K CB 0.541 33.057 32.500 0.027 0.000 0.956 225 K HN 0.282 nan 8.250 nan 0.000 0.495 226 K N 0.081 120.493 120.400 0.020 0.000 2.303 226 K HA 0.404 4.724 4.320 0.000 0.000 0.233 226 K C -0.878 175.741 176.600 0.031 0.000 1.046 226 K CA -0.847 55.452 56.287 0.021 0.000 0.895 226 K CB 1.737 34.247 32.500 0.017 0.000 1.220 226 K HN 0.543 nan 8.250 nan 0.000 0.470 227 c N 1.535 120.157 118.600 0.036 0.000 2.456 227 c HA 0.709 5.279 4.570 0.000 0.000 0.325 227 c C -1.186 172.942 174.090 0.063 0.000 1.217 227 c CA -0.612 55.750 56.329 0.055 0.000 1.687 227 c CB -0.406 42.138 42.510 0.057 0.000 2.270 227 c HN 0.583 nan 8.230 nan 0.000 0.499 228 L N 4.854 126.114 121.223 0.062 0.000 2.410 228 L HA 0.499 4.839 4.340 0.000 0.000 0.270 228 L C -0.613 176.287 176.870 0.051 0.000 0.983 228 L CA -0.476 54.399 54.840 0.058 0.000 0.822 228 L CB 1.550 43.623 42.059 0.022 0.000 1.285 228 L HN 0.721 nan 8.230 nan 0.000 0.409 229 W N 3.575 124.768 121.300 -0.178 0.000 2.322 229 W HA 0.157 4.817 4.660 0.000 0.000 0.307 229 W C -0.533 175.777 176.519 -0.349 0.000 1.220 229 W CA 0.009 57.155 57.345 -0.332 0.000 1.210 229 W CB 1.630 30.727 29.460 -0.604 0.000 1.223 229 W HN 0.511 nan 8.180 nan 0.000 0.511 230 D N 5.090 125.064 120.400 -0.711 0.000 2.468 230 D HA 0.111 4.751 4.640 0.000 0.000 0.218 230 D C 0.771 176.832 176.300 -0.399 0.000 1.155 230 D CA -0.261 53.502 54.000 -0.395 0.000 0.924 230 D CB -0.169 40.440 40.800 -0.319 0.000 1.029 230 D HN 0.234 nan 8.370 nan 0.000 0.515 231 F N 1.944 121.934 119.950 0.067 0.000 2.333 231 F HA -0.064 4.463 4.527 0.000 0.000 0.300 231 F C 2.397 178.240 175.800 0.072 0.000 1.083 231 F CA 0.589 58.710 58.000 0.202 0.000 1.395 231 F CB 0.064 39.202 39.000 0.231 0.000 1.056 231 F HN 0.331 nan 8.300 nan 0.000 0.529 232 K N 0.401 120.897 120.400 0.160 0.000 2.063 232 K HA -0.169 4.151 4.320 0.000 0.000 0.208 232 K C 1.814 178.432 176.600 0.031 0.000 1.048 232 K CA 1.951 58.290 56.287 0.087 0.000 0.928 232 K CB -0.061 32.466 32.500 0.045 0.000 0.713 232 K HN 0.305 nan 8.250 nan 0.000 0.442 233 V N -5.027 114.852 119.914 -0.059 0.000 3.635 233 V HA 0.386 4.507 4.120 0.000 0.000 0.266 233 V C 0.772 176.805 176.094 -0.103 0.000 1.316 233 V CA 0.342 62.595 62.300 -0.078 0.000 1.060 233 V CB 0.471 32.225 31.823 -0.116 0.000 0.820 233 V HN 0.332 nan 8.190 nan 0.000 0.447 234 G N 0.884 109.564 108.800 -0.201 0.000 2.182 234 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 234 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 234 G C 0.031 174.633 174.900 -0.497 0.000 1.042 234 G CA 0.477 45.515 45.100 -0.103 0.000 0.775 234 G HN 0.713 nan 8.290 nan 0.000 0.501 235 R N -1.093 118.784 120.500 -1.038 0.000 2.808 235 R HA 0.643 4.983 4.340 0.000 0.000 0.272 235 R C 0.552 176.174 176.300 -1.131 0.000 0.995 235 R CA -0.283 55.275 56.100 -0.905 0.000 0.917 235 R CB 1.575 31.663 30.300 -0.355 0.000 1.217 235 R HN 0.375 nan 8.270 nan 0.000 0.471 236 G N 0.540 109.019 108.800 -0.536 0.000 2.451 236 G HA2 0.501 4.461 3.960 0.000 0.000 0.303 236 G HA3 0.501 4.461 3.960 0.000 0.000 0.303 236 G C -1.012 173.911 174.900 0.040 0.000 1.166 236 G CA -0.310 44.692 45.100 -0.163 0.000 0.884 236 G HN 0.450 nan 8.290 nan 0.000 0.514 237 R N 0.062 120.596 120.500 0.057 0.000 2.548 237 R HA 0.413 4.753 4.340 0.000 0.000 0.280 237 R C -1.635 174.724 176.300 0.097 0.000 1.061 237 R CA -0.596 55.551 56.100 0.077 0.000 0.915 237 R CB 1.441 31.726 30.300 -0.025 0.000 1.210 237 R HN 0.542 nan 8.270 nan 0.000 0.442 238 c N 2.495 121.171 118.600 0.127 0.000 2.273 238 c HA 0.642 5.212 4.570 0.000 0.000 0.328 238 c C 0.076 174.195 174.090 0.049 0.000 1.275 238 c CA -0.224 56.160 56.329 0.091 0.000 1.704 238 c CB 0.698 43.281 42.510 0.123 0.000 2.326 238 c HN 0.703 nan 8.230 nan 0.000 0.517 239 S N 2.767 118.485 115.700 0.030 0.000 2.569 239 S HA 0.721 5.191 4.470 0.000 0.000 0.280 239 S C -0.774 173.833 174.600 0.011 0.000 1.111 239 S CA -0.581 57.627 58.200 0.014 0.000 0.887 239 S CB 0.708 63.910 63.200 0.002 0.000 1.095 239 S HN 0.608 nan 8.310 nan 0.000 0.476 240 L N 2.109 123.335 121.223 0.005 0.000 2.485 240 L HA 0.285 4.625 4.340 0.000 0.000 0.275 240 L C -0.024 176.845 176.870 -0.002 0.000 1.207 240 L CA -0.345 54.497 54.840 0.003 0.000 0.855 240 L CB 0.294 42.353 42.059 0.000 0.000 1.114 240 L HN 0.717 nan 8.230 nan 0.000 0.485 241 c N 1.312 119.911 118.600 -0.000 0.000 2.913 241 c HA 0.151 4.721 4.570 0.000 0.000 0.246 241 c C 1.048 175.136 174.090 -0.003 0.000 1.857 241 c CA -0.568 55.758 56.329 -0.004 0.000 1.690 241 c CB -0.988 41.521 42.510 -0.001 0.000 3.235 241 c HN 0.923 nan 8.230 nan 0.000 0.475 242 D N -0.287 120.111 120.400 -0.003 0.000 2.454 242 D HA -0.009 4.631 4.640 0.000 0.000 0.214 242 D C 0.543 176.841 176.300 -0.003 0.000 1.088 242 D CA 0.091 54.090 54.000 -0.002 0.000 0.855 242 D CB -0.163 40.637 40.800 0.000 0.000 1.025 242 D HN 0.539 nan 8.370 nan 0.000 0.502 243 E N 0.537 120.734 120.200 -0.005 0.000 2.436 243 E HA 0.147 4.497 4.350 0.000 0.000 0.262 243 E C -0.478 176.119 176.600 -0.005 0.000 1.063 243 E CA -0.025 56.372 56.400 -0.005 0.000 0.944 243 E CB 0.624 30.319 29.700 -0.008 0.000 0.950 243 E HN 0.179 nan 8.360 nan 0.000 0.444 244 L N 3.893 125.115 121.223 -0.002 0.000 2.313 244 L HA 0.310 4.650 4.340 0.000 0.000 0.283 244 L C -0.673 176.197 176.870 0.001 0.000 1.013 244 L CA -1.139 53.701 54.840 -0.000 0.000 0.816 244 L CB 1.514 43.574 42.059 0.002 0.000 1.236 244 L HN 0.615 nan 8.230 nan 0.000 0.419 245 c N 4.203 122.804 118.600 0.002 0.000 2.383 245 c HA 0.259 4.829 4.570 0.000 0.000 0.350 245 c C -1.280 172.816 174.090 0.009 0.000 1.173 245 c CA -1.500 54.833 56.329 0.005 0.000 1.645 245 c CB -1.330 41.184 42.510 0.007 0.000 2.221 245 c HN 0.513 nan 8.230 nan 0.000 0.528 246 P HA 0.114 nan 4.420 nan 0.000 0.270 246 P C 0.227 177.534 177.300 0.012 0.000 1.223 246 P CA 0.088 63.193 63.100 0.009 0.000 0.785 246 P CB 0.570 32.275 31.700 0.008 0.000 0.923 251 D N 3.158 123.567 120.400 0.015 0.000 2.383 251 D HA 0.482 5.122 4.640 0.000 0.000 0.252 251 D C 0.173 176.485 176.300 0.020 0.000 1.166 251 D CA 0.873 54.884 54.000 0.018 0.000 0.879 251 D CB 1.271 42.083 40.800 0.020 0.000 1.164 251 D HN 0.686 nan 8.370 nan 0.000 0.462 252 E N 3.284 123.496 120.200 0.020 0.000 1.998 252 E HA 0.374 4.724 4.350 0.000 0.000 0.257 252 E C -2.353 174.263 176.600 0.026 0.000 1.038 252 E CA -1.789 54.624 56.400 0.023 0.000 0.869 252 E CB -0.022 29.691 29.700 0.022 0.000 1.135 252 E HN 0.203 nan 8.360 nan 0.000 0.430 253 P HA 0.162 nan 4.420 nan 0.000 0.266 253 P C 0.049 177.367 177.300 0.029 0.000 1.193 253 P CA -0.055 63.065 63.100 0.033 0.000 0.770 253 P CB 1.124 32.842 31.700 0.030 0.000 0.836 254 V N -0.196 119.737 119.914 0.032 0.000 3.164 254 V HA 0.670 4.790 4.120 0.000 0.000 0.313 254 V C -0.747 175.323 176.094 -0.040 0.000 1.188 254 V CA -0.905 61.394 62.300 -0.001 0.000 1.058 254 V CB 2.005 33.835 31.823 0.012 0.000 1.110 254 V HN 0.692 nan 8.190 nan 0.000 0.453 255 c N 1.557 120.051 118.600 -0.176 0.000 2.346 255 c HA 0.898 5.469 4.570 0.000 0.000 0.326 255 c C 0.599 174.590 174.090 -0.166 0.000 1.224 255 c CA 0.314 56.473 56.329 -0.284 0.000 1.408 255 c CB -0.290 41.715 42.510 -0.842 0.000 2.089 255 c HN 1.444 nan 8.230 nan 0.000 0.456 256 A N 4.184 127.027 122.820 0.038 0.000 2.240 256 A HA 0.582 4.902 4.320 0.000 0.000 0.292 256 A C 1.195 178.829 177.584 0.084 0.000 1.121 256 A CA -0.086 52.020 52.037 0.116 0.000 0.851 256 A CB 0.269 19.470 19.000 0.335 0.000 1.167 256 A HN 0.929 nan 8.150 nan 0.000 0.503 257 S N 0.144 115.903 115.700 0.098 0.000 2.555 257 S HA -0.073 4.397 4.470 0.000 0.000 0.230 257 S C 0.917 175.581 174.600 0.106 0.000 0.978 257 S CA 1.062 59.317 58.200 0.092 0.000 0.934 257 S CB -0.272 62.981 63.200 0.088 0.000 0.766 257 S HN 0.815 nan 8.310 nan 0.000 0.533 258 D N 0.482 120.963 120.400 0.135 0.000 2.349 258 D HA 0.027 4.667 4.640 0.000 0.000 0.214 258 D C -0.176 176.168 176.300 0.074 0.000 1.063 258 D CA -0.054 54.019 54.000 0.122 0.000 0.847 258 D CB -0.492 40.417 40.800 0.182 0.000 0.933 258 D HN 0.029 nan 8.370 nan 0.000 0.513 259 N N 0.223 118.961 118.700 0.063 0.000 2.727 259 N HA -0.137 4.603 4.740 0.000 0.000 0.251 259 N C -0.840 174.655 175.510 -0.026 0.000 1.040 259 N CA 0.997 54.065 53.050 0.029 0.000 0.712 259 N CB -1.424 37.085 38.487 0.036 0.000 0.912 259 N HN 0.578 nan 8.380 nan 0.000 0.545 260 A N -0.168 122.601 122.820 -0.084 0.000 2.374 260 A HA 0.666 4.986 4.320 0.000 0.000 0.305 260 A C 0.434 177.782 177.584 -0.394 0.000 1.053 260 A CA -0.286 51.586 52.037 -0.274 0.000 0.726 260 A CB 1.049 19.803 19.000 -0.410 0.000 1.229 260 A HN 0.266 nan 8.150 nan 0.000 0.431 261 T N 0.149 114.501 114.554 -0.337 0.000 2.794 261 T HA 0.573 4.923 4.350 0.000 0.000 0.296 261 T C -0.633 173.850 174.700 -0.361 0.000 0.949 261 T CA 0.192 62.149 62.100 -0.237 0.000 1.101 261 T CB -0.178 68.620 68.868 -0.118 0.000 0.905 261 T HN 0.363 nan 8.240 nan 0.000 0.516 262 Y N 1.241 121.527 120.300 -0.023 0.000 2.429 262 Y HA 0.573 5.124 4.550 0.000 0.000 0.342 262 Y C 1.448 177.341 175.900 -0.012 0.000 1.004 262 Y CA -1.170 56.922 58.100 -0.013 0.000 1.075 262 Y CB 1.666 40.118 38.460 -0.013 0.000 1.214 262 Y HN 0.802 nan 8.280 nan 0.000 0.455 263 A N 1.714 124.622 122.820 0.147 0.000 1.865 263 A HA -0.094 4.226 4.320 0.000 0.000 0.217 263 A C 1.068 178.695 177.584 0.071 0.000 1.191 263 A CA 1.835 53.922 52.037 0.082 0.000 0.623 263 A CB -0.432 18.608 19.000 0.065 0.000 0.826 263 A HN 0.482 nan 8.150 nan 0.000 0.444 264 S N -2.374 113.370 115.700 0.074 0.000 2.566 264 S HA 0.374 4.844 4.470 0.000 0.000 0.298 264 S C 0.679 175.299 174.600 0.033 0.000 1.083 264 S CA 0.081 58.307 58.200 0.043 0.000 0.978 264 S CB 1.618 64.834 63.200 0.028 0.000 1.073 264 S HN 0.487 nan 8.310 nan 0.000 0.491 265 E N 1.586 121.795 120.200 0.016 0.000 2.219 265 E HA -0.182 4.168 4.350 0.000 0.000 0.198 265 E C 1.956 178.536 176.600 -0.035 0.000 0.998 265 E CA 1.826 58.223 56.400 -0.005 0.000 0.818 265 E CB -0.212 29.485 29.700 -0.005 0.000 0.741 265 E HN 0.659 nan 8.360 nan 0.000 0.477 266 c N 0.098 118.685 118.600 -0.022 0.000 2.453 266 c HA 0.059 4.629 4.570 0.000 0.000 0.277 266 c C 2.903 176.960 174.090 -0.056 0.000 1.262 266 c CA 1.286 57.596 56.329 -0.032 0.000 1.718 266 c CB -1.252 41.250 42.510 -0.013 0.000 2.031 266 c HN 0.632 nan 8.230 nan 0.000 0.480 267 A N 0.333 123.134 122.820 -0.032 0.000 1.978 267 A HA -0.221 4.099 4.320 0.000 0.000 0.220 267 A C 2.296 179.756 177.584 -0.206 0.000 1.170 267 A CA 2.084 54.101 52.037 -0.032 0.000 0.636 267 A CB -0.859 18.184 19.000 0.072 0.000 0.810 267 A HN 0.789 nan 8.150 nan 0.000 0.448 268 M N -0.600 118.816 119.600 -0.306 0.000 2.117 268 M HA -0.192 4.288 4.480 0.000 0.000 0.262 268 M C 1.814 177.832 176.300 -0.469 0.000 1.065 268 M CA 2.084 56.969 55.300 -0.691 0.000 1.114 268 M CB -0.187 32.208 32.600 -0.342 0.000 1.361 268 M HN 0.362 nan 8.290 nan 0.000 0.408 269 K N -0.151 120.108 120.400 -0.234 0.000 2.167 269 K HA -0.085 4.235 4.320 0.000 0.000 0.203 269 K C 1.733 178.262 176.600 -0.117 0.000 1.052 269 K CA 1.264 57.464 56.287 -0.146 0.000 0.956 269 K CB -0.072 32.377 32.500 -0.085 0.000 0.735 269 K HN 0.498 nan 8.250 nan 0.000 0.451 270 E N 1.014 121.148 120.200 -0.110 0.000 2.038 270 E HA -0.230 4.120 4.350 0.000 0.000 0.195 270 E C 2.116 178.677 176.600 -0.065 0.000 1.000 270 E CA 1.333 57.696 56.400 -0.062 0.000 0.803 270 E CB -0.170 29.508 29.700 -0.037 0.000 0.750 270 E HN 0.325 nan 8.360 nan 0.000 0.448 271 A N 1.628 124.376 122.820 -0.120 0.000 1.845 271 A HA -0.155 4.165 4.320 0.000 0.000 0.215 271 A C 2.462 180.010 177.584 -0.060 0.000 1.195 271 A CA 1.927 53.916 52.037 -0.080 0.000 0.616 271 A CB -0.944 17.965 19.000 -0.150 0.000 0.832 271 A HN 0.305 nan 8.150 nan 0.000 0.443 272 A N -1.104 121.644 122.820 -0.120 0.000 1.948 272 A HA -0.231 4.089 4.320 0.000 0.000 0.220 272 A C 2.325 179.901 177.584 -0.012 0.000 1.177 272 A CA 1.913 53.921 52.037 -0.048 0.000 0.636 272 A CB -1.343 17.615 19.000 -0.071 0.000 0.815 272 A HN 0.626 nan 8.150 nan 0.000 0.449 273 c N -0.226 118.358 118.600 -0.027 0.000 2.446 273 c HA -0.054 4.516 4.570 0.000 0.000 0.277 273 c C 3.304 177.399 174.090 0.008 0.000 1.275 273 c CA 1.391 57.715 56.329 -0.007 0.000 1.727 273 c CB -1.104 41.397 42.510 -0.014 0.000 2.010 273 c HN 0.794 nan 8.230 nan 0.000 0.486 274 S N 0.889 116.594 115.700 0.007 0.000 2.522 274 S HA -0.073 4.397 4.470 0.000 0.000 0.227 274 S C 1.559 176.179 174.600 0.033 0.000 0.986 274 S CA 1.234 59.445 58.200 0.019 0.000 0.929 274 S CB -0.463 62.749 63.200 0.020 0.000 0.769 274 S HN 0.744 nan 8.310 nan 0.000 0.529 275 S N 0.225 115.950 115.700 0.043 0.000 2.503 275 S HA 0.463 4.933 4.470 0.000 0.000 0.215 275 S C 1.648 176.295 174.600 0.078 0.000 1.003 275 S CA 0.448 58.688 58.200 0.066 0.000 0.910 275 S CB -0.461 62.791 63.200 0.087 0.000 0.790 275 S HN 1.338 nan 8.310 nan 0.000 0.514 276 G N 0.490 109.329 108.800 0.064 0.000 2.155 276 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 276 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 276 G C -0.043 174.920 174.900 0.104 0.000 0.983 276 G CA 0.273 45.415 45.100 0.071 0.000 0.676 276 G HN 0.803 nan 8.290 nan 0.000 0.528 277 V N 0.932 120.918 119.914 0.120 0.000 2.540 277 V HA 0.628 4.748 4.120 0.000 0.000 0.302 277 V C 0.411 176.568 176.094 0.105 0.000 1.035 277 V CA -0.975 61.423 62.300 0.164 0.000 0.873 277 V CB 1.749 33.748 31.823 0.294 0.000 0.992 277 V HN 0.471 nan 8.190 nan 0.000 0.428 278 L N 6.604 127.872 121.223 0.075 0.000 2.462 278 L HA 0.342 4.682 4.340 0.000 0.000 0.272 278 L C -0.615 176.287 176.870 0.053 0.000 1.166 278 L CA 0.820 55.680 54.840 0.034 0.000 0.880 278 L CB 0.089 42.143 42.059 -0.009 0.000 1.142 278 L HN 0.537 nan 8.230 nan 0.000 0.473 279 L N 6.062 127.295 121.223 0.016 0.000 2.319 279 L HA 0.505 4.845 4.340 0.000 0.000 0.281 279 L C 0.019 176.888 176.870 -0.002 0.000 1.005 279 L CA -0.406 54.445 54.840 0.017 0.000 0.828 279 L CB 1.412 43.448 42.059 -0.039 0.000 1.227 279 L HN 0.672 nan 8.230 nan 0.000 0.415 280 E N 1.824 122.036 120.200 0.019 0.000 2.254 280 E HA 0.521 4.872 4.350 0.000 0.000 0.258 280 E C -1.011 175.599 176.600 0.016 0.000 1.033 280 E CA -0.959 55.446 56.400 0.009 0.000 0.893 280 E CB 2.721 32.429 29.700 0.013 0.000 1.204 280 E HN 0.187 nan 8.360 nan 0.000 0.425 281 V N 2.062 121.982 119.914 0.009 0.000 2.465 281 V HA 0.107 4.227 4.120 0.000 0.000 0.279 281 V C 0.922 177.025 176.094 0.015 0.000 1.045 281 V CA -0.019 62.284 62.300 0.004 0.000 0.938 281 V CB 1.305 33.127 31.823 -0.001 0.000 0.986 281 V HN 0.637 nan 8.190 nan 0.000 0.467 282 K N 2.351 122.748 120.400 -0.004 0.000 2.121 282 K HA 0.183 4.503 4.320 0.000 0.000 0.203 282 K C 0.467 177.145 176.600 0.129 0.000 1.041 282 K CA 0.630 56.955 56.287 0.063 0.000 0.969 282 K CB 0.239 32.799 32.500 0.101 0.000 0.799 282 K HN 0.950 nan 8.250 nan 0.000 0.456 283 H N -1.807 117.285 119.070 0.037 0.000 2.960 283 H HA 0.240 4.796 4.556 0.000 0.000 0.323 283 H C -1.304 174.043 175.328 0.032 0.000 1.326 283 H CA -1.013 55.053 56.048 0.029 0.000 1.124 283 H CB 0.993 30.769 29.762 0.023 0.000 1.853 283 H HN -0.033 nan 8.280 nan 0.000 0.536 284 S N 0.021 115.825 115.700 0.174 0.000 2.475 284 S HA 0.638 5.109 4.470 0.000 0.000 0.281 284 S C 0.770 175.460 174.600 0.151 0.000 1.198 284 S CA 0.361 58.621 58.200 0.100 0.000 1.063 284 S CB 0.815 64.064 63.200 0.080 0.000 0.972 284 S HN 1.433 nan 8.310 nan 0.000 0.486 285 G N 2.524 111.375 108.800 0.086 0.000 2.295 285 G HA2 0.100 4.060 3.960 0.000 0.000 0.195 285 G HA3 0.100 4.060 3.960 0.000 0.000 0.195 285 G C -0.787 174.155 174.900 0.070 0.000 1.269 285 G CA -0.466 44.691 45.100 0.096 0.000 1.170 285 G HN 1.209 nan 8.290 nan 0.000 0.511 286 S N -0.901 114.861 115.700 0.103 0.000 2.501 286 S HA 0.520 4.990 4.470 0.000 0.000 0.301 286 S C 0.192 174.890 174.600 0.163 0.000 1.096 286 S CA -0.271 57.972 58.200 0.072 0.000 1.063 286 S CB 1.631 64.858 63.200 0.044 0.000 1.042 286 S HN 1.091 nan 8.310 nan 0.000 0.494 287 c N 4.815 123.480 118.600 0.107 0.000 2.551 287 c HA 0.254 4.824 4.570 0.000 0.000 0.400 287 c C 0.731 174.904 174.090 0.139 0.000 1.460 287 c CA 0.203 56.644 56.329 0.187 0.000 1.447 287 c CB -2.482 40.056 42.510 0.047 0.000 2.401 287 c HN 0.954 nan 8.230 nan 0.000 0.623 288 N N 0.000 118.797 118.700 0.161 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.081 53.050 0.051 0.000 0.885 288 N CB 0.000 38.507 38.487 0.033 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667