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 2r69_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVV RYGNSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASSLES GIPTRFSGSG SRTDFTLTIN PVEADDVATY YcQQTNVDPW DATA SEQUENCE AFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE TXXXXXKSF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 I N 0.701 121.275 120.570 0.006 0.000 3.105 2 I HA 0.547 4.698 4.170 -0.030 0.000 0.309 2 I C -1.270 174.866 176.117 0.031 0.000 1.438 2 I CA -0.534 60.777 61.300 0.017 0.000 0.938 2 I CB 1.789 39.803 38.000 0.022 0.000 1.328 2 I HN 0.379 nan 8.210 nan 0.000 0.522 3 V N 2.613 122.550 119.914 0.038 0.000 3.204 3 V HA 0.663 4.764 4.120 -0.030 0.000 0.298 3 V C -1.501 174.624 176.094 0.051 0.000 1.328 3 V CA -0.820 61.507 62.300 0.045 0.000 1.035 3 V CB 2.259 34.102 31.823 0.033 0.000 1.095 3 V HN 0.566 nan 8.190 nan 0.000 0.442 4 L N -0.357 120.902 121.223 0.061 0.000 2.415 4 L HA 1.035 5.357 4.340 -0.030 0.000 0.256 4 L C -0.191 176.720 176.870 0.068 0.000 1.010 4 L CA -0.811 54.069 54.840 0.067 0.000 0.826 4 L CB 1.702 43.807 42.059 0.076 0.000 1.405 4 L HN 0.869 nan 8.230 nan 0.000 0.410 5 T N -2.494 112.104 114.554 0.074 0.000 3.201 5 T HA 0.406 4.737 4.350 -0.030 0.000 0.338 5 T C -0.350 174.403 174.700 0.089 0.000 1.095 5 T CA -0.495 61.648 62.100 0.071 0.000 1.426 5 T CB 0.193 69.092 68.868 0.053 0.000 0.956 5 T HN 0.646 nan 8.240 nan 0.000 0.551 6 Q N 2.045 121.903 119.800 0.098 0.000 2.371 6 Q HA 0.192 4.514 4.340 -0.030 0.000 0.254 6 Q C 1.495 177.547 176.000 0.088 0.000 1.264 6 Q CA -0.195 55.681 55.803 0.122 0.000 0.904 6 Q CB 0.693 29.503 28.738 0.119 0.000 1.507 6 Q HN 0.769 nan 8.270 nan 0.000 0.495 7 S N 4.517 120.270 115.700 0.088 0.000 2.414 7 S HA -0.096 4.356 4.470 -0.030 0.000 0.225 7 S C -1.108 173.519 174.600 0.045 0.000 1.041 7 S CA 0.691 58.927 58.200 0.060 0.000 1.114 7 S CB -0.657 62.578 63.200 0.058 0.000 1.064 7 S HN 0.603 nan 8.310 nan 0.000 0.420 8 P HA 0.114 nan 4.420 nan 0.000 0.248 8 P C 0.062 177.371 177.300 0.015 0.000 1.254 8 P CA 0.488 63.605 63.100 0.029 0.000 1.252 8 P CB -0.071 31.648 31.700 0.032 0.000 1.465 9 A N 3.015 125.839 122.820 0.006 0.000 2.245 9 A HA 0.007 4.309 4.320 -0.030 0.000 0.217 9 A C 0.922 178.490 177.584 -0.026 0.000 1.171 9 A CA 1.246 53.277 52.037 -0.010 0.000 0.688 9 A CB -0.647 18.347 19.000 -0.009 0.000 0.781 9 A HN 0.725 nan 8.150 nan 0.000 0.479 10 S N -2.509 113.179 115.700 -0.020 0.000 2.735 10 S HA 0.498 4.950 4.470 -0.030 0.000 0.279 10 S C -1.025 173.566 174.600 -0.014 0.000 0.989 10 S CA -0.338 57.845 58.200 -0.029 0.000 0.883 10 S CB -0.296 62.883 63.200 -0.035 0.000 1.117 10 S HN 1.760 nan 8.310 nan 0.000 0.458 11 L N -1.300 119.914 121.223 -0.014 0.000 3.079 11 L HA 0.998 5.319 4.340 -0.030 0.000 0.278 11 L C -1.673 175.200 176.870 0.006 0.000 1.026 11 L CA -0.743 54.097 54.840 -0.000 0.000 0.963 11 L CB 0.807 42.868 42.059 0.003 0.000 1.526 11 L HN 1.829 nan 8.230 nan 0.000 0.397 12 A N 0.999 123.832 122.820 0.021 0.000 2.459 12 A HA 0.819 5.121 4.320 -0.030 0.000 0.296 12 A C -1.403 176.202 177.584 0.036 0.000 1.039 12 A CA -0.519 51.541 52.037 0.040 0.000 0.698 12 A CB 1.910 20.958 19.000 0.080 0.000 1.261 12 A HN 0.667 nan 8.150 nan 0.000 0.405 13 V N 2.059 121.987 119.914 0.024 0.000 2.680 13 V HA 0.619 4.721 4.120 -0.030 0.000 0.309 13 V C 0.984 177.082 176.094 0.006 0.000 1.052 13 V CA -0.114 62.192 62.300 0.011 0.000 0.908 13 V CB 1.954 33.772 31.823 -0.008 0.000 1.001 13 V HN 1.277 nan 8.190 nan 0.000 0.431 14 S N 4.071 119.772 115.700 0.000 0.000 2.592 14 S HA 0.191 4.643 4.470 -0.030 0.000 0.256 14 S C 0.087 174.672 174.600 -0.025 0.000 1.369 14 S CA -0.194 57.997 58.200 -0.016 0.000 0.984 14 S CB 0.278 63.470 63.200 -0.014 0.000 0.919 14 S HN 0.765 nan 8.310 nan 0.000 0.576 15 L N 1.401 122.602 121.223 -0.037 0.000 2.389 15 L HA 0.557 4.879 4.340 -0.030 0.000 0.265 15 L C 0.893 177.749 176.870 -0.023 0.000 1.167 15 L CA 0.557 55.378 54.840 -0.032 0.000 1.045 15 L CB -0.790 41.243 42.059 -0.043 0.000 1.351 15 L HN 1.172 nan 8.230 nan 0.000 0.419 16 G N 1.464 110.253 108.800 -0.019 0.000 2.870 16 G HA2 -0.130 3.812 3.960 -0.030 0.000 0.216 16 G HA3 -0.130 3.812 3.960 -0.030 0.000 0.216 16 G C 0.119 175.010 174.900 -0.016 0.000 0.973 16 G CA -0.607 44.484 45.100 -0.015 0.000 0.807 16 G HN 0.423 nan 8.290 nan 0.000 0.573 17 Q N 0.223 120.012 119.800 -0.018 0.000 2.162 17 Q HA 0.569 4.891 4.340 -0.030 0.000 0.197 17 Q C 0.388 176.372 176.000 -0.027 0.000 1.013 17 Q CA -0.476 55.316 55.803 -0.019 0.000 1.040 17 Q CB 0.672 29.401 28.738 -0.015 0.000 1.114 17 Q HN 0.529 nan 8.270 nan 0.000 0.547 18 R N -0.182 120.301 120.500 -0.029 0.000 2.265 18 R HA 0.736 5.058 4.340 -0.030 0.000 0.328 18 R C -0.947 175.325 176.300 -0.047 0.000 0.969 18 R CA -0.555 55.520 56.100 -0.041 0.000 0.832 18 R CB 0.368 30.646 30.300 -0.037 0.000 1.139 18 R HN 0.454 nan 8.270 nan 0.000 0.457 19 A N 2.377 125.157 122.820 -0.067 0.000 2.279 19 A HA 0.767 5.069 4.320 -0.030 0.000 0.303 19 A C -0.614 176.920 177.584 -0.084 0.000 1.108 19 A CA -0.440 51.557 52.037 -0.066 0.000 0.830 19 A CB 0.935 19.890 19.000 -0.075 0.000 1.106 19 A HN 0.820 nan 8.150 nan 0.000 0.493 20 T N 0.842 115.355 114.554 -0.067 0.000 3.435 20 T HA 0.480 4.812 4.350 -0.030 0.000 0.344 20 T C -1.189 173.483 174.700 -0.047 0.000 1.211 20 T CA -0.153 61.900 62.100 -0.079 0.000 1.104 20 T CB 0.591 69.426 68.868 -0.055 0.000 1.196 20 T HN 0.438 nan 8.240 nan 0.000 0.471 21 I N 2.542 123.067 120.570 -0.075 0.000 2.465 21 I HA 0.612 4.764 4.170 -0.030 0.000 0.291 21 I C 0.161 176.319 176.117 0.069 0.000 1.014 21 I CA -0.696 60.610 61.300 0.011 0.000 1.093 21 I CB 2.203 40.225 38.000 0.037 0.000 1.267 21 I HN 0.721 nan 8.210 nan 0.000 0.431 22 S N 4.270 120.061 115.700 0.152 0.000 2.653 22 S HA 0.426 4.878 4.470 -0.030 0.000 0.272 22 S C -0.190 174.571 174.600 0.269 0.000 1.221 22 S CA -0.687 57.641 58.200 0.213 0.000 1.149 22 S CB 0.615 63.897 63.200 0.136 0.000 1.029 22 S HN 0.746 nan 8.310 nan 0.000 0.481 23 c N 3.320 122.166 118.600 0.410 0.000 2.767 23 c HA 0.582 5.133 4.570 -0.030 0.000 0.353 23 c C 0.355 174.582 174.090 0.228 0.000 1.376 23 c CA -0.061 56.457 56.329 0.316 0.000 2.284 23 c CB -0.075 42.627 42.510 0.319 0.000 2.535 23 c HN 0.954 nan 8.230 nan 0.000 0.745 24 R N 1.236 121.818 120.500 0.138 0.000 2.561 24 R HA 0.565 4.887 4.340 -0.030 0.000 0.266 24 R C -1.376 174.938 176.300 0.023 0.000 1.091 24 R CA -0.341 55.784 56.100 0.041 0.000 0.927 24 R CB 1.436 31.753 30.300 0.027 0.000 1.240 24 R HN 0.821 nan 8.270 nan 0.000 0.449 25 A N 1.214 124.014 122.820 -0.033 0.000 2.340 25 A HA 0.542 4.844 4.320 -0.030 0.000 0.331 25 A C 1.066 178.638 177.584 -0.021 0.000 1.140 25 A CA -0.323 51.708 52.037 -0.009 0.000 0.801 25 A CB 1.252 20.251 19.000 -0.001 0.000 1.234 25 A HN 0.869 nan 8.150 nan 0.000 0.469 26 S N 1.452 117.152 115.700 0.000 0.000 2.548 26 S HA -0.255 4.197 4.470 -0.030 0.000 0.252 26 S C 1.019 175.611 174.600 -0.015 0.000 1.076 26 S CA 2.059 60.257 58.200 -0.003 0.000 1.395 26 S CB -0.471 62.733 63.200 0.006 0.000 1.230 26 S HN 0.793 nan 8.310 nan 0.000 0.418 27 E N 0.210 120.403 120.200 -0.012 0.000 2.601 27 E HA 0.344 4.676 4.350 -0.030 0.000 0.219 27 E C -0.263 176.326 176.600 -0.018 0.000 0.964 27 E CA 0.148 56.538 56.400 -0.017 0.000 1.050 27 E CB 1.136 30.829 29.700 -0.011 0.000 1.068 27 E HN 0.482 nan 8.360 nan 0.000 0.496 28 S N -0.759 114.934 115.700 -0.011 0.000 2.678 28 S HA 0.263 4.715 4.470 -0.030 0.000 0.290 28 S C -1.956 172.661 174.600 0.029 0.000 1.047 28 S CA -0.606 57.594 58.200 -0.001 0.000 0.851 28 S CB 1.724 64.927 63.200 0.005 0.000 1.058 28 S HN -0.087 nan 8.310 nan 0.000 0.451 29 V N 3.834 123.779 119.914 0.052 0.000 4.414 29 V HA 0.421 4.523 4.120 -0.030 0.000 0.281 29 V C -1.606 174.583 176.094 0.158 0.000 0.943 29 V CA -0.054 62.317 62.300 0.118 0.000 1.430 29 V CB 0.656 32.564 31.823 0.143 0.000 0.637 29 V HN 0.969 nan 8.190 nan 0.000 0.476 30 V N 4.930 124.933 119.914 0.148 0.000 2.760 30 V HA 0.759 4.861 4.120 -0.030 0.000 0.309 30 V C -0.343 175.865 176.094 0.191 0.000 1.077 30 V CA -0.697 61.700 62.300 0.161 0.000 0.910 30 V CB 2.462 34.342 31.823 0.094 0.000 1.008 30 V HN 0.760 nan 8.190 nan 0.000 0.424 31 R N 2.746 123.416 120.500 0.285 0.000 2.561 31 R HA 0.505 4.827 4.340 -0.030 0.000 0.266 31 R C -1.402 175.181 176.300 0.472 0.000 1.091 31 R CA -0.655 55.673 56.100 0.379 0.000 0.927 31 R CB 1.022 31.706 30.300 0.640 0.000 1.240 31 R HN 0.652 nan 8.270 nan 0.000 0.449 32 Y N 3.550 123.990 120.300 0.234 0.000 2.981 32 Y HA -0.306 4.226 4.550 -0.030 0.000 0.204 32 Y C 1.383 177.303 175.900 0.034 0.000 1.265 32 Y CA 1.582 59.773 58.100 0.151 0.000 0.941 32 Y CB -1.606 36.998 38.460 0.241 0.000 1.254 32 Y HN 1.147 nan 8.280 nan 0.000 0.469 33 G N -0.793 108.077 108.800 0.115 0.000 4.300 33 G HA2 -0.428 3.514 3.960 -0.030 0.000 0.222 33 G HA3 -0.428 3.514 3.960 -0.030 0.000 0.222 33 G C 0.506 175.411 174.900 0.008 0.000 1.344 33 G CA 0.636 45.768 45.100 0.053 0.000 1.014 33 G HN 0.511 nan 8.290 nan 0.000 0.641 34 N N 1.085 119.743 118.700 -0.069 0.000 2.515 34 N HA 0.525 5.247 4.740 -0.030 0.000 0.279 34 N C -0.286 175.093 175.510 -0.217 0.000 1.164 34 N CA 0.260 53.216 53.050 -0.157 0.000 0.982 34 N CB 1.526 39.858 38.487 -0.258 0.000 1.170 34 N HN 0.354 nan 8.380 nan 0.000 0.474 35 S N 0.293 115.913 115.700 -0.133 0.000 2.554 35 S HA 0.350 4.802 4.470 -0.030 0.000 0.278 35 S C 0.183 174.653 174.600 -0.217 0.000 1.242 35 S CA -0.585 57.595 58.200 -0.033 0.000 1.051 35 S CB -0.004 63.317 63.200 0.201 0.000 0.986 35 S HN 0.331 nan 8.310 nan 0.000 0.502 36 F N 3.220 123.133 119.950 -0.062 0.000 2.811 36 F HA 0.242 4.754 4.527 -0.026 0.000 0.292 36 F C 0.858 176.288 175.800 -0.617 0.000 1.240 36 F CA -0.401 57.448 58.000 -0.252 0.000 1.422 36 F CB -0.645 38.263 39.000 -0.153 0.000 1.045 36 F HN 0.444 nan 8.300 nan 0.000 0.512 37 M N 0.706 120.115 119.600 -0.320 0.000 2.233 37 M HA 0.025 4.487 4.480 -0.030 0.000 0.307 37 M C -0.542 175.424 176.300 -0.556 0.000 1.026 37 M CA 0.863 55.929 55.300 -0.390 0.000 1.109 37 M CB -0.072 32.268 32.600 -0.433 0.000 1.463 37 M HN 0.315 nan 8.290 nan 0.000 0.436 38 H N 0.833 119.778 119.070 -0.209 0.000 3.026 38 H HA 0.391 4.927 4.556 -0.033 0.000 0.352 38 H C -1.896 173.207 175.328 -0.375 0.000 1.090 38 H CA -0.775 55.148 56.048 -0.208 0.000 1.268 38 H CB 1.107 30.780 29.762 -0.147 0.000 1.816 38 H HN 0.732 nan 8.280 nan 0.000 0.518 39 W N 2.696 123.922 121.300 -0.123 0.000 2.702 39 W HA 0.501 5.143 4.660 -0.030 0.000 0.331 39 W C -1.156 175.243 176.519 -0.201 0.000 1.049 39 W CA -0.423 56.898 57.345 -0.039 0.000 1.230 39 W CB 1.274 30.721 29.460 -0.021 0.000 1.408 39 W HN 0.467 nan 8.180 nan 0.000 0.492 40 Y N 0.179 120.789 120.300 0.517 0.000 2.790 40 Y HA 0.533 5.068 4.550 -0.024 0.000 0.323 40 Y C -0.490 175.726 175.900 0.527 0.000 1.230 40 Y CA -1.554 56.803 58.100 0.428 0.000 1.121 40 Y CB 1.741 40.425 38.460 0.374 0.000 1.328 40 Y HN 0.277 nan 8.280 nan 0.000 0.514 41 Q N 1.735 121.936 119.800 0.668 0.000 2.296 41 Q HA 0.291 4.613 4.340 -0.030 0.000 0.254 41 Q C -1.982 174.273 176.000 0.424 0.000 0.936 41 Q CA -0.617 55.579 55.803 0.655 0.000 0.834 41 Q CB 2.208 31.312 28.738 0.611 0.000 1.340 41 Q HN 0.816 nan 8.270 nan 0.000 0.428 42 Q N 3.634 123.643 119.800 0.349 0.000 2.365 42 Q HA 0.534 4.856 4.340 -0.030 0.000 0.269 42 Q C -1.548 174.532 176.000 0.133 0.000 1.061 42 Q CA -0.587 55.339 55.803 0.206 0.000 0.816 42 Q CB 1.839 30.674 28.738 0.161 0.000 1.325 42 Q HN 0.507 nan 8.270 nan 0.000 0.446 43 K N 3.957 124.410 120.400 0.089 0.000 2.378 43 K HA 0.460 4.762 4.320 -0.030 0.000 0.252 43 K C -2.650 173.969 176.600 0.030 0.000 0.931 43 K CA -2.157 54.161 56.287 0.050 0.000 0.794 43 K CB 1.882 34.413 32.500 0.052 0.000 1.181 43 K HN 0.505 nan 8.250 nan 0.000 0.425 44 P HA -0.211 nan 4.420 nan 0.000 0.265 44 P C 0.660 177.965 177.300 0.008 0.000 1.151 44 P CA 1.351 64.457 63.100 0.010 0.000 0.755 44 P CB 0.202 31.905 31.700 0.006 0.000 0.756 45 G N 1.632 110.433 108.800 0.003 0.000 2.280 45 G HA2 -0.307 3.635 3.960 -0.030 0.000 0.282 45 G HA3 -0.307 3.635 3.960 -0.030 0.000 0.282 45 G C 0.050 174.951 174.900 0.001 0.000 1.000 45 G CA 0.500 45.600 45.100 -0.000 0.000 0.751 45 G HN 0.634 nan 8.290 nan 0.000 0.515 46 Q N -0.433 119.370 119.800 0.005 0.000 2.495 46 Q HA 0.581 4.903 4.340 -0.030 0.000 0.283 46 Q C -2.551 173.454 176.000 0.008 0.000 1.097 46 Q CA -2.059 53.750 55.803 0.011 0.000 0.836 46 Q CB 2.082 30.834 28.738 0.023 0.000 1.426 46 Q HN 0.204 nan 8.270 nan 0.000 0.459 47 P HA 0.237 nan 4.420 nan 0.000 0.287 47 P C -2.614 174.713 177.300 0.045 0.000 1.294 47 P CA -1.520 61.590 63.100 0.016 0.000 0.776 47 P CB 0.423 32.133 31.700 0.018 0.000 0.889 48 P HA 0.114 nan 4.420 nan 0.000 0.263 48 P C -0.025 177.375 177.300 0.167 0.000 1.247 48 P CA 0.417 63.574 63.100 0.094 0.000 0.876 48 P CB 0.129 31.826 31.700 -0.006 0.000 0.928 49 K N 2.533 123.049 120.400 0.193 0.000 2.270 49 K HA 0.301 4.603 4.320 -0.030 0.000 0.276 49 K C 0.118 176.883 176.600 0.276 0.000 1.023 49 K CA -0.769 55.629 56.287 0.184 0.000 0.955 49 K CB 0.616 33.194 32.500 0.130 0.000 0.975 49 K HN 0.246 nan 8.250 nan 0.000 0.471 50 L N 2.762 124.110 121.223 0.208 0.000 2.399 50 L HA 0.201 4.522 4.340 -0.030 0.000 0.265 50 L C -0.087 176.800 176.870 0.028 0.000 1.089 50 L CA 0.059 54.961 54.840 0.103 0.000 0.802 50 L CB 0.801 42.850 42.059 -0.015 0.000 1.180 50 L HN 0.565 nan 8.230 nan 0.000 0.454 51 L N 4.243 125.455 121.223 -0.017 0.000 3.515 51 L HA 0.459 4.781 4.340 -0.030 0.000 0.322 51 L C -0.754 176.148 176.870 0.053 0.000 1.225 51 L CA 0.312 55.166 54.840 0.024 0.000 1.104 51 L CB 0.391 42.482 42.059 0.053 0.000 1.506 51 L HN 0.462 nan 8.230 nan 0.000 0.624 52 I N -0.386 120.238 120.570 0.090 0.000 2.947 52 I HA 0.315 4.467 4.170 -0.030 0.000 0.301 52 I C -1.422 174.876 176.117 0.302 0.000 1.453 52 I CA -0.586 60.801 61.300 0.145 0.000 0.984 52 I CB 2.268 40.364 38.000 0.161 0.000 1.333 52 I HN 0.071 nan 8.210 nan 0.000 0.475 53 Y N 1.500 121.838 120.300 0.062 0.000 2.480 53 Y HA 0.601 5.136 4.550 -0.024 0.000 0.329 53 Y C 0.339 176.209 175.900 -0.050 0.000 1.127 53 Y CA -1.681 56.482 58.100 0.105 0.000 1.037 53 Y CB 1.109 39.701 38.460 0.219 0.000 1.320 53 Y HN 0.636 nan 8.280 nan 0.000 0.446 54 R N 1.662 122.069 120.500 -0.155 0.000 4.016 54 R HA -0.167 4.154 4.340 -0.030 0.000 0.385 54 R C 0.828 176.974 176.300 -0.256 0.000 1.158 54 R CA 1.060 57.010 56.100 -0.252 0.000 1.117 54 R CB -2.275 27.875 30.300 -0.251 0.000 1.635 54 R HN 2.205 nan 8.270 nan 0.000 0.560 55 A N -1.184 121.497 122.820 -0.233 0.000 2.899 55 A HA -0.228 4.074 4.320 -0.030 0.000 0.257 55 A C 0.427 177.892 177.584 -0.199 0.000 1.335 55 A CA 1.326 53.242 52.037 -0.202 0.000 0.924 55 A CB -1.464 17.403 19.000 -0.221 0.000 1.105 55 A HN 0.580 nan 8.150 nan 0.000 0.765 56 S N -0.028 115.514 115.700 -0.263 0.000 2.488 56 S HA 0.581 5.033 4.470 -0.030 0.000 0.151 56 S C -0.314 174.067 174.600 -0.364 0.000 1.401 56 S CA 0.207 58.261 58.200 -0.242 0.000 1.221 56 S CB 0.867 63.950 63.200 -0.195 0.000 1.407 56 S HN 1.688 nan 8.310 nan 0.000 0.406 57 S N 1.886 117.377 115.700 -0.349 0.000 2.671 57 S HA 0.919 5.371 4.470 -0.030 0.000 0.277 57 S C -1.575 172.909 174.600 -0.194 0.000 1.165 57 S CA -0.935 57.005 58.200 -0.433 0.000 0.822 57 S CB 1.538 64.215 63.200 -0.873 0.000 1.150 57 S HN 0.249 nan 8.310 nan 0.000 0.479 58 L N 0.613 121.782 121.223 -0.090 0.000 2.582 58 L HA 0.827 5.149 4.340 -0.030 0.000 0.257 58 L C -1.192 175.758 176.870 0.134 0.000 0.974 58 L CA -0.296 54.542 54.840 -0.003 0.000 0.851 58 L CB 1.689 43.740 42.059 -0.013 0.000 1.424 58 L HN 1.169 nan 8.230 nan 0.000 0.412 59 E N -0.179 120.067 120.200 0.077 0.000 2.745 59 E HA 0.291 4.622 4.350 -0.030 0.000 0.306 59 E C -0.603 175.999 176.600 0.004 0.000 1.090 59 E CA 0.042 56.487 56.400 0.075 0.000 0.893 59 E CB 1.212 30.989 29.700 0.129 0.000 1.205 59 E HN 0.535 nan 8.360 nan 0.000 0.438 60 S N 2.912 118.606 115.700 -0.012 0.000 3.581 60 S HA -0.158 4.294 4.470 -0.030 0.000 0.354 60 S C 0.759 175.333 174.600 -0.044 0.000 1.059 60 S CA 1.453 59.638 58.200 -0.026 0.000 1.060 60 S CB -1.825 61.360 63.200 -0.024 0.000 0.908 60 S HN 1.881 nan 8.310 nan 0.000 0.475 61 G N 1.417 110.193 108.800 -0.041 0.000 2.203 61 G HA2 -0.256 3.686 3.960 -0.030 0.000 0.227 61 G HA3 -0.256 3.686 3.960 -0.030 0.000 0.227 61 G C -0.129 174.716 174.900 -0.092 0.000 0.477 61 G CA 0.660 45.726 45.100 -0.057 0.000 1.025 61 G HN 0.967 nan 8.290 nan 0.000 0.388 62 I N 4.747 125.239 120.570 -0.131 0.000 2.297 62 I HA 0.269 4.421 4.170 -0.030 0.000 0.291 62 I C -1.540 174.473 176.117 -0.173 0.000 1.033 62 I CA -2.816 58.353 61.300 -0.219 0.000 1.253 62 I CB 1.091 38.882 38.000 -0.349 0.000 1.396 62 I HN 0.159 nan 8.210 nan 0.000 0.476 63 P HA -0.062 nan 4.420 nan 0.000 0.259 63 P C -0.387 176.853 177.300 -0.099 0.000 1.163 63 P CA 0.267 63.313 63.100 -0.090 0.000 0.760 63 P CB 0.013 31.671 31.700 -0.069 0.000 0.762 64 T N 5.038 119.550 114.554 -0.070 0.000 2.708 64 T HA -0.029 4.303 4.350 -0.030 0.000 0.257 64 T C 1.414 176.103 174.700 -0.018 0.000 1.002 64 T CA 0.585 62.651 62.100 -0.057 0.000 1.269 64 T CB -0.270 68.573 68.868 -0.042 0.000 0.966 64 T HN 0.366 nan 8.240 nan 0.000 0.534 65 R N 1.319 121.822 120.500 0.005 0.000 2.243 65 R HA 0.181 4.503 4.340 -0.030 0.000 0.193 65 R C 0.887 177.377 176.300 0.315 0.000 0.933 65 R CA 0.211 56.407 56.100 0.160 0.000 1.105 65 R CB 0.250 30.699 30.300 0.249 0.000 1.169 65 R HN 0.414 nan 8.270 nan 0.000 0.599 66 F N 2.492 122.372 119.950 -0.116 0.000 2.765 66 F HA 0.185 4.694 4.527 -0.031 0.000 0.302 66 F C 0.955 176.629 175.800 -0.209 0.000 1.111 66 F CA -1.070 56.825 58.000 -0.175 0.000 1.359 66 F CB -0.696 38.180 39.000 -0.207 0.000 1.097 66 F HN -0.149 nan 8.300 nan 0.000 0.577 67 S N 0.010 115.706 115.700 -0.006 0.000 2.516 67 S HA 0.130 4.582 4.470 -0.030 0.000 0.276 67 S C 1.113 175.609 174.600 -0.173 0.000 1.339 67 S CA -0.093 58.050 58.200 -0.094 0.000 1.013 67 S CB 0.021 63.170 63.200 -0.085 0.000 0.820 67 S HN 0.358 nan 8.310 nan 0.000 0.512 68 G N -0.402 108.292 108.800 -0.177 0.000 2.525 68 G HA2 0.472 4.414 3.960 -0.030 0.000 0.276 68 G HA3 0.472 4.414 3.960 -0.030 0.000 0.276 68 G C -0.190 174.615 174.900 -0.158 0.000 1.388 68 G CA -0.101 44.877 45.100 -0.204 0.000 1.050 68 G HN 1.546 nan 8.290 nan 0.000 0.520 69 S N -2.228 113.396 115.700 -0.127 0.000 2.720 69 S HA 0.547 4.999 4.470 -0.030 0.000 0.318 69 S C -0.335 174.279 174.600 0.023 0.000 0.872 69 S CA 0.786 58.951 58.200 -0.057 0.000 0.794 69 S CB 0.045 63.209 63.200 -0.060 0.000 1.009 69 S HN 2.810 nan 8.310 nan 0.000 0.491 70 G N 2.815 111.663 108.800 0.080 0.000 2.663 70 G HA2 0.216 4.158 3.960 -0.030 0.000 0.686 70 G HA3 0.216 4.158 3.960 -0.030 0.000 0.686 70 G C 0.180 175.311 174.900 0.386 0.000 1.288 70 G CA 0.313 45.562 45.100 0.249 0.000 0.836 70 G HN 1.544 nan 8.290 nan 0.000 0.584 71 S N -1.216 114.794 115.700 0.516 0.000 2.660 71 S HA 0.123 4.575 4.470 -0.030 0.000 0.262 71 S C 1.153 175.940 174.600 0.312 0.000 1.006 71 S CA 0.867 59.417 58.200 0.584 0.000 1.174 71 S CB 0.007 63.348 63.200 0.234 0.000 0.939 71 S HN 1.024 nan 8.310 nan 0.000 0.438 72 R N 1.079 121.594 120.500 0.025 0.000 2.783 72 R HA 0.262 4.584 4.340 -0.030 0.000 0.276 72 R C 0.818 176.893 176.300 -0.375 0.000 1.223 72 R CA 0.720 56.772 56.100 -0.081 0.000 1.173 72 R CB -0.298 29.962 30.300 -0.066 0.000 1.157 72 R HN 0.026 nan 8.270 nan 0.000 0.600 73 T N 0.262 114.607 114.554 -0.348 0.000 3.427 73 T HA -0.007 4.325 4.350 -0.030 0.000 0.256 73 T C -0.648 173.586 174.700 -0.777 0.000 1.172 73 T CA 0.318 62.042 62.100 -0.627 0.000 1.018 73 T CB -0.730 67.986 68.868 -0.253 0.000 0.981 73 T HN 0.398 nan 8.240 nan 0.000 0.555 74 D N 1.091 121.098 120.400 -0.657 0.000 2.373 74 D HA 0.304 4.926 4.640 -0.030 0.000 0.227 74 D C -0.360 175.715 176.300 -0.375 0.000 1.091 74 D CA -0.086 53.685 54.000 -0.381 0.000 0.840 74 D CB 0.838 41.538 40.800 -0.166 0.000 1.060 74 D HN 0.348 nan 8.370 nan 0.000 0.502 75 F N 0.017 120.017 119.950 0.083 0.000 2.697 75 F HA 0.521 5.033 4.527 -0.025 0.000 0.386 75 F C 0.785 176.659 175.800 0.122 0.000 1.154 75 F CA -0.874 57.194 58.000 0.114 0.000 1.108 75 F CB 2.204 41.310 39.000 0.176 0.000 1.429 75 F HN 0.002 nan 8.300 nan 0.000 0.509 76 T N 1.472 116.263 114.554 0.395 0.000 4.349 76 T HA 0.333 4.665 4.350 -0.030 0.000 0.404 76 T C -1.751 172.969 174.700 0.032 0.000 0.993 76 T CA -0.603 61.612 62.100 0.192 0.000 1.025 76 T CB 0.428 69.366 68.868 0.117 0.000 1.219 76 T HN 0.601 nan 8.240 nan 0.000 0.451 77 L N 4.262 125.405 121.223 -0.133 0.000 2.397 77 L HA 1.069 5.391 4.340 -0.030 0.000 0.266 77 L C -0.546 176.123 176.870 -0.335 0.000 1.040 77 L CA 0.016 54.598 54.840 -0.430 0.000 0.800 77 L CB 2.104 43.460 42.059 -1.171 0.000 1.324 77 L HN 0.686 nan 8.230 nan 0.000 0.469 78 T N 1.428 115.758 114.554 -0.375 0.000 2.942 78 T HA 0.529 4.861 4.350 -0.030 0.000 0.327 78 T C -0.698 173.829 174.700 -0.290 0.000 1.360 78 T CA -0.230 61.709 62.100 -0.268 0.000 1.055 78 T CB 1.067 69.833 68.868 -0.169 0.000 1.261 78 T HN 0.536 nan 8.240 nan 0.000 0.485 79 I N 2.684 123.089 120.570 -0.276 0.000 2.796 79 I HA 0.218 4.370 4.170 -0.030 0.000 0.279 79 I C 1.007 177.011 176.117 -0.189 0.000 1.289 79 I CA -0.651 60.452 61.300 -0.329 0.000 1.021 79 I CB 0.821 38.427 38.000 -0.656 0.000 1.414 79 I HN 0.610 nan 8.210 nan 0.000 0.562 80 N N 4.597 123.235 118.700 -0.103 0.000 2.000 80 N HA -0.034 4.688 4.740 -0.030 0.000 0.197 80 N C -1.617 173.869 175.510 -0.040 0.000 1.076 80 N CA 1.420 54.433 53.050 -0.061 0.000 0.869 80 N CB -0.710 37.754 38.487 -0.039 0.000 1.068 80 N HN 0.232 nan 8.380 nan 0.000 0.426 81 P HA 0.054 nan 4.420 nan 0.000 0.263 81 P C -0.709 176.599 177.300 0.013 0.000 1.276 81 P CA 0.236 63.342 63.100 0.010 0.000 0.986 81 P CB 0.003 31.723 31.700 0.033 0.000 1.105 82 V N 3.115 123.019 119.914 -0.015 0.000 2.546 82 V HA 0.436 4.538 4.120 -0.030 0.000 0.284 82 V C 0.676 176.776 176.094 0.010 0.000 1.050 82 V CA -0.168 62.117 62.300 -0.024 0.000 0.981 82 V CB 0.948 32.746 31.823 -0.041 0.000 0.990 82 V HN 0.374 nan 8.190 nan 0.000 0.474 83 E N 2.969 123.189 120.200 0.034 0.000 2.437 83 E HA 0.773 5.105 4.350 -0.030 0.000 0.253 83 E C 0.902 177.526 176.600 0.041 0.000 0.905 83 E CA 0.070 56.496 56.400 0.043 0.000 0.871 83 E CB 1.464 31.208 29.700 0.073 0.000 1.649 83 E HN 0.523 nan 8.360 nan 0.000 0.422 84 A N 0.123 122.965 122.820 0.038 0.000 1.873 84 A HA -0.120 4.182 4.320 -0.030 0.000 0.215 84 A C 1.679 179.288 177.584 0.042 0.000 1.186 84 A CA 2.000 54.052 52.037 0.025 0.000 0.616 84 A CB -0.872 18.139 19.000 0.017 0.000 0.823 84 A HN 0.647 nan 8.150 nan 0.000 0.442 85 D N 0.327 120.771 120.400 0.074 0.000 2.182 85 D HA -0.135 4.487 4.640 -0.030 0.000 0.201 85 D C 0.666 177.044 176.300 0.130 0.000 0.986 85 D CA 1.028 55.087 54.000 0.098 0.000 0.847 85 D CB -0.424 40.452 40.800 0.127 0.000 0.942 85 D HN 0.319 nan 8.370 nan 0.000 0.467 86 D N -0.365 120.124 120.400 0.147 0.000 2.424 86 D HA -0.107 4.515 4.640 -0.030 0.000 0.221 86 D C -0.033 176.302 176.300 0.058 0.000 0.978 86 D CA 0.248 54.335 54.000 0.144 0.000 0.971 86 D CB -0.041 40.802 40.800 0.073 0.000 0.869 86 D HN 0.095 nan 8.370 nan 0.000 0.506 87 V N 0.297 120.212 119.914 0.002 0.000 2.348 87 V HA 0.662 4.764 4.120 -0.030 0.000 0.270 87 V C 0.433 176.460 176.094 -0.112 0.000 1.037 87 V CA -0.279 61.969 62.300 -0.085 0.000 0.872 87 V CB 0.777 32.541 31.823 -0.098 0.000 1.002 87 V HN 0.200 nan 8.190 nan 0.000 0.464 88 A N 3.720 126.385 122.820 -0.259 0.000 2.490 88 A HA 0.739 5.041 4.320 -0.030 0.000 0.292 88 A C -0.246 177.051 177.584 -0.478 0.000 1.047 88 A CA -0.247 51.634 52.037 -0.261 0.000 0.632 88 A CB 1.359 20.293 19.000 -0.110 0.000 1.323 88 A HN 0.794 nan 8.150 nan 0.000 0.448 89 T N -0.274 114.126 114.554 -0.257 0.000 2.910 89 T HA 0.570 4.902 4.350 -0.030 0.000 0.323 89 T C -0.817 173.778 174.700 -0.175 0.000 1.091 89 T CA -0.228 61.695 62.100 -0.294 0.000 0.960 89 T CB -0.658 68.083 68.868 -0.213 0.000 1.024 89 T HN 0.424 nan 8.240 nan 0.000 0.509 90 Y N 2.516 122.855 120.300 0.065 0.000 2.544 90 Y HA 0.284 4.819 4.550 -0.025 0.000 0.330 90 Y C 0.280 176.302 175.900 0.204 0.000 1.136 90 Y CA -1.288 56.965 58.100 0.255 0.000 1.417 90 Y CB -0.250 38.370 38.460 0.267 0.000 1.229 90 Y HN 0.551 nan 8.280 nan 0.000 0.532 91 Y N 1.494 122.104 120.300 0.517 0.000 2.361 91 Y HA 0.393 4.924 4.550 -0.032 0.000 0.332 91 Y C 0.151 176.193 175.900 0.238 0.000 1.101 91 Y CA -1.102 57.212 58.100 0.358 0.000 1.137 91 Y CB 1.392 40.036 38.460 0.307 0.000 1.207 91 Y HN 0.697 nan 8.280 nan 0.000 0.463 92 c N 4.925 123.580 118.600 0.092 0.000 2.307 92 c HA 0.538 5.090 4.570 -0.030 0.000 0.340 92 c C -0.118 173.887 174.090 -0.142 0.000 1.275 92 c CA -0.211 55.852 56.329 -0.444 0.000 1.811 92 c CB -0.495 41.765 42.510 -0.417 0.000 2.372 92 c HN 0.967 nan 8.230 nan 0.000 0.531 93 Q N 2.411 122.078 119.800 -0.223 0.000 2.852 93 Q HA 0.572 4.894 4.340 -0.030 0.000 0.262 93 Q C -1.484 174.449 176.000 -0.111 0.000 1.051 93 Q CA -0.514 55.193 55.803 -0.159 0.000 0.894 93 Q CB 1.734 30.366 28.738 -0.178 0.000 1.381 93 Q HN 0.867 nan 8.270 nan 0.000 0.501 94 Q N 0.262 120.027 119.800 -0.059 0.000 2.443 94 Q HA 0.252 4.573 4.340 -0.030 0.000 0.241 94 Q C -1.653 174.412 176.000 0.109 0.000 0.880 94 Q CA -0.213 55.617 55.803 0.046 0.000 0.974 94 Q CB 1.584 30.397 28.738 0.126 0.000 1.482 94 Q HN 0.670 nan 8.270 nan 0.000 0.448 95 T N 3.198 117.748 114.554 -0.006 0.000 3.269 95 T HA 0.139 4.471 4.350 -0.030 0.000 0.269 95 T C 0.565 175.410 174.700 0.242 0.000 0.993 95 T CA 0.127 61.995 62.100 -0.385 0.000 0.909 95 T CB -0.310 68.294 68.868 -0.439 0.000 1.115 95 T HN 0.655 nan 8.240 nan 0.000 0.543 96 N N 0.410 119.395 118.700 0.476 0.000 2.413 96 N HA 0.032 4.753 4.740 -0.030 0.000 0.193 96 N C 0.285 175.991 175.510 0.328 0.000 1.043 96 N CA 0.257 53.520 53.050 0.354 0.000 0.910 96 N CB 0.431 39.093 38.487 0.292 0.000 1.111 96 N HN 0.035 nan 8.380 nan 0.000 0.452 97 V N 2.307 122.335 119.914 0.190 0.000 2.732 97 V HA 0.043 4.145 4.120 -0.030 0.000 0.297 97 V C 0.570 176.350 176.094 -0.522 0.000 1.060 97 V CA -0.190 62.067 62.300 -0.072 0.000 1.038 97 V CB 1.533 33.331 31.823 -0.042 0.000 1.003 97 V HN 0.326 nan 8.190 nan 0.000 0.481 98 D N 3.513 123.536 120.400 -0.628 0.000 2.351 98 D HA -0.046 4.576 4.640 -0.030 0.000 0.216 98 D C -1.314 174.484 176.300 -0.837 0.000 0.968 98 D CA 0.949 54.329 54.000 -1.033 0.000 0.899 98 D CB -0.464 39.973 40.800 -0.605 0.000 0.907 98 D HN 0.519 nan 8.370 nan 0.000 0.514 99 P HA 0.080 nan 4.420 nan 0.000 0.231 99 P C -0.226 177.036 177.300 -0.063 0.000 1.833 99 P CA -0.616 62.360 63.100 -0.207 0.000 1.023 99 P CB -0.532 31.103 31.700 -0.108 0.000 1.643 100 W N 1.834 123.139 121.300 0.009 0.000 2.571 100 W HA 0.052 4.696 4.660 -0.027 0.000 0.351 100 W C 0.650 177.181 176.519 0.020 0.000 1.106 100 W CA -0.078 57.262 57.345 -0.007 0.000 1.158 100 W CB -1.058 28.386 29.460 -0.028 0.000 1.161 100 W HN 0.118 nan 8.180 nan 0.000 0.578 101 A N 4.015 126.974 122.820 0.231 0.000 2.392 101 A HA 0.956 5.258 4.320 -0.030 0.000 0.283 101 A C -0.923 176.760 177.584 0.165 0.000 1.197 101 A CA -0.654 51.536 52.037 0.255 0.000 0.895 101 A CB 1.229 20.350 19.000 0.200 0.000 1.400 101 A HN 0.384 nan 8.150 nan 0.000 0.461 102 F N -1.581 118.420 119.950 0.085 0.000 2.780 102 F HA 0.692 5.201 4.527 -0.030 0.000 0.394 102 F C 1.170 177.039 175.800 0.116 0.000 1.244 102 F CA -0.163 57.892 58.000 0.092 0.000 1.133 102 F CB 1.246 40.276 39.000 0.049 0.000 1.528 102 F HN 0.776 nan 8.300 nan 0.000 0.496 103 G N -0.898 108.138 108.800 0.393 0.000 3.211 103 G HA2 0.432 4.374 3.960 -0.030 0.000 0.262 103 G HA3 0.432 4.374 3.960 -0.030 0.000 0.262 103 G C 0.537 175.579 174.900 0.237 0.000 1.352 103 G CA -0.252 44.992 45.100 0.239 0.000 1.004 103 G HN 0.804 nan 8.290 nan 0.000 0.559 104 G N -1.243 107.631 108.800 0.124 0.000 2.443 104 G HA2 0.411 4.353 3.960 -0.030 0.000 0.219 104 G HA3 0.411 4.353 3.960 -0.030 0.000 0.219 104 G C 1.203 176.069 174.900 -0.058 0.000 1.131 104 G CA 1.247 46.389 45.100 0.069 0.000 0.775 104 G HN 2.111 nan 8.290 nan 0.000 0.547 105 G N -1.723 107.001 108.800 -0.128 0.000 2.693 105 G HA2 0.154 4.096 3.960 -0.030 0.000 0.226 105 G HA3 0.154 4.096 3.960 -0.030 0.000 0.226 105 G C -0.384 174.390 174.900 -0.210 0.000 1.354 105 G CA -0.118 44.741 45.100 -0.401 0.000 0.873 105 G HN 1.050 nan 8.290 nan 0.000 0.562 106 T N -0.266 114.137 114.554 -0.252 0.000 3.087 106 T HA 0.505 4.837 4.350 -0.030 0.000 0.351 106 T C -0.771 173.818 174.700 -0.183 0.000 1.520 106 T CA -0.367 61.652 62.100 -0.135 0.000 1.111 106 T CB 1.911 70.765 68.868 -0.024 0.000 1.353 106 T HN 0.856 nan 8.240 nan 0.000 0.481 107 K N 2.438 122.754 120.400 -0.140 0.000 2.201 107 K HA 0.690 4.991 4.320 -0.030 0.000 0.278 107 K C -0.810 175.708 176.600 -0.136 0.000 1.027 107 K CA -0.853 55.343 56.287 -0.151 0.000 0.909 107 K CB 0.541 32.978 32.500 -0.104 0.000 1.062 107 K HN 0.380 nan 8.250 nan 0.000 0.465 108 L N 2.570 123.682 121.223 -0.186 0.000 2.375 108 L HA 0.596 4.918 4.340 -0.030 0.000 0.268 108 L C -0.953 175.866 176.870 -0.085 0.000 1.058 108 L CA 0.058 54.816 54.840 -0.137 0.000 0.803 108 L CB 1.176 43.118 42.059 -0.195 0.000 1.212 108 L HN 0.892 nan 8.230 nan 0.000 0.451 109 E N 3.221 123.401 120.200 -0.033 0.000 2.347 109 E HA 0.401 4.733 4.350 -0.030 0.000 0.285 109 E C -1.427 175.203 176.600 0.051 0.000 0.925 109 E CA -0.568 55.841 56.400 0.015 0.000 0.779 109 E CB 1.633 31.375 29.700 0.069 0.000 1.233 109 E HN 0.672 nan 8.360 nan 0.000 0.414 110 I N -0.148 120.461 120.570 0.064 0.000 3.062 110 I HA 0.574 4.726 4.170 -0.030 0.000 0.316 110 I C -0.696 175.474 176.117 0.088 0.000 1.041 110 I CA -0.918 60.412 61.300 0.050 0.000 1.069 110 I CB 1.605 39.604 38.000 -0.002 0.000 1.300 110 I HN 0.232 nan 8.210 nan 0.000 0.518 111 K N 2.926 123.299 120.400 -0.045 0.000 2.414 111 K HA 0.370 4.672 4.320 -0.030 0.000 0.251 111 K C -0.878 175.415 176.600 -0.512 0.000 1.037 111 K CA -0.674 55.459 56.287 -0.257 0.000 0.980 111 K CB 1.380 33.825 32.500 -0.091 0.000 1.280 111 K HN 0.484 nan 8.250 nan 0.000 0.451 112 R N 1.350 121.252 120.500 -0.995 0.000 2.404 112 R HA 0.299 4.620 4.340 -0.030 0.000 0.291 112 R C -0.608 175.288 176.300 -0.673 0.000 1.025 112 R CA -0.328 55.391 56.100 -0.634 0.000 0.991 112 R CB 0.918 31.013 30.300 -0.342 0.000 1.053 112 R HN 0.651 nan 8.270 nan 0.000 0.479 113 A N 4.548 127.211 122.820 -0.263 0.000 2.573 113 A HA -0.016 4.286 4.320 -0.030 0.000 0.250 113 A C -0.512 177.080 177.584 0.013 0.000 1.049 113 A CA 0.389 52.362 52.037 -0.106 0.000 0.767 113 A CB -0.468 18.509 19.000 -0.038 0.000 0.965 113 A HN 0.854 nan 8.150 nan 0.000 0.514 114 D N 1.573 122.059 120.400 0.144 0.000 4.812 114 D HA 0.056 4.678 4.640 -0.030 0.000 0.206 114 D C 0.460 176.882 176.300 0.202 0.000 1.283 114 D CA 1.474 55.644 54.000 0.283 0.000 0.795 114 D CB -0.417 40.485 40.800 0.169 0.000 1.274 114 D HN 0.705 nan 8.370 nan 0.000 0.710 115 A N 1.841 124.821 122.820 0.267 0.000 2.301 115 A HA 0.616 4.918 4.320 -0.030 0.000 0.312 115 A C 0.145 177.839 177.584 0.184 0.000 1.182 115 A CA -0.574 51.584 52.037 0.202 0.000 0.826 115 A CB 1.293 20.432 19.000 0.232 0.000 1.134 115 A HN 0.629 nan 8.150 nan 0.000 0.501 116 A N 4.540 127.436 122.820 0.127 0.000 2.260 116 A HA 0.693 4.995 4.320 -0.030 0.000 0.308 116 A C -1.843 175.785 177.584 0.073 0.000 1.254 116 A CA -1.542 50.542 52.037 0.080 0.000 0.874 116 A CB -0.355 18.673 19.000 0.047 0.000 1.153 116 A HN 0.742 nan 8.150 nan 0.000 0.527 117 P HA 0.028 nan 4.420 nan 0.000 0.273 117 P C 0.248 177.533 177.300 -0.026 0.000 1.237 117 P CA 0.307 63.358 63.100 -0.082 0.000 0.813 117 P CB 0.293 31.784 31.700 -0.350 0.000 0.930 118 T N -1.000 113.538 114.554 -0.027 0.000 2.819 118 T HA 0.437 4.768 4.350 -0.030 0.000 0.271 118 T C -0.354 174.349 174.700 0.004 0.000 0.986 118 T CA -0.530 61.581 62.100 0.019 0.000 0.989 118 T CB 0.789 69.699 68.868 0.069 0.000 1.396 118 T HN 0.151 nan 8.240 nan 0.000 0.597 119 V N 1.693 121.634 119.914 0.045 0.000 2.376 119 V HA 0.643 4.744 4.120 -0.030 0.000 0.287 119 V C -0.788 175.377 176.094 0.119 0.000 1.015 119 V CA -0.422 61.909 62.300 0.052 0.000 0.834 119 V CB 0.995 32.849 31.823 0.052 0.000 1.001 119 V HN 0.861 nan 8.190 nan 0.000 0.428 120 S N 5.502 121.274 115.700 0.120 0.000 2.592 120 S HA 0.804 5.256 4.470 -0.030 0.000 0.275 120 S C -0.883 173.751 174.600 0.057 0.000 1.169 120 S CA -0.391 57.947 58.200 0.231 0.000 0.958 120 S CB 1.749 65.211 63.200 0.436 0.000 1.095 120 S HN 0.491 nan 8.310 nan 0.000 0.471 121 I N 1.699 122.179 120.570 -0.150 0.000 3.195 121 I HA 0.750 4.902 4.170 -0.030 0.000 0.313 121 I C -1.684 173.883 176.117 -0.917 0.000 1.237 121 I CA -0.588 60.484 61.300 -0.380 0.000 0.963 121 I CB 1.941 39.695 38.000 -0.411 0.000 1.278 121 I HN 0.661 nan 8.210 nan 0.000 0.460 122 F N 2.826 122.734 119.950 -0.070 0.000 2.701 122 F HA 0.183 4.691 4.527 -0.031 0.000 0.310 122 F C -2.489 173.258 175.800 -0.088 0.000 0.975 122 F CA -0.643 57.279 58.000 -0.130 0.000 1.118 122 F CB 1.157 39.968 39.000 -0.315 0.000 1.399 122 F HN 0.137 nan 8.300 nan 0.000 0.662 123 P HA 0.043 nan 4.420 nan 0.000 0.269 123 P C -2.537 174.773 177.300 0.017 0.000 1.211 123 P CA -0.787 62.330 63.100 0.028 0.000 0.781 123 P CB -0.026 31.733 31.700 0.098 0.000 0.877 124 P HA 0.049 nan 4.420 nan 0.000 0.256 124 P C 0.021 177.273 177.300 -0.081 0.000 1.689 124 P CA -0.034 62.998 63.100 -0.112 0.000 1.124 124 P CB 0.012 31.561 31.700 -0.252 0.000 1.766 125 S N 2.829 118.510 115.700 -0.033 0.000 2.810 125 S HA 0.012 4.463 4.470 -0.030 0.000 0.329 125 S C 0.823 175.396 174.600 -0.045 0.000 1.231 125 S CA 0.003 58.188 58.200 -0.024 0.000 1.042 125 S CB -0.249 62.941 63.200 -0.018 0.000 0.756 125 S HN 0.585 nan 8.310 nan 0.000 0.504 126 S N 3.587 119.267 115.700 -0.035 0.000 2.531 126 S HA 0.376 4.828 4.470 -0.030 0.000 0.279 126 S C -0.418 174.164 174.600 -0.029 0.000 1.305 126 S CA -0.654 57.524 58.200 -0.037 0.000 1.058 126 S CB 1.204 64.394 63.200 -0.017 0.000 0.899 126 S HN 0.736 nan 8.310 nan 0.000 0.493 127 E N 1.420 121.600 120.200 -0.034 0.000 2.212 127 E HA 0.277 4.609 4.350 -0.030 0.000 0.268 127 E C 0.708 177.297 176.600 -0.018 0.000 0.902 127 E CA -0.657 55.729 56.400 -0.024 0.000 0.779 127 E CB 1.372 31.056 29.700 -0.026 0.000 1.172 127 E HN 0.714 nan 8.360 nan 0.000 0.409 128 Q N 2.925 122.718 119.800 -0.011 0.000 2.368 128 Q HA -0.060 4.262 4.340 -0.030 0.000 0.210 128 Q C 0.604 176.600 176.000 -0.007 0.000 0.982 128 Q CA 0.926 56.726 55.803 -0.006 0.000 0.884 128 Q CB 0.109 28.844 28.738 -0.004 0.000 0.933 128 Q HN 0.492 nan 8.270 nan 0.000 0.460 129 L N 0.945 122.162 121.223 -0.011 0.000 3.288 129 L HA 0.227 4.548 4.340 -0.030 0.000 0.293 129 L C -0.346 176.514 176.870 -0.017 0.000 1.294 129 L CA -0.444 54.390 54.840 -0.010 0.000 1.006 129 L CB 0.793 42.847 42.059 -0.008 0.000 1.407 129 L HN -0.052 nan 8.230 nan 0.000 0.592 130 T N -1.047 113.491 114.554 -0.026 0.000 2.888 130 T HA 0.027 4.358 4.350 -0.030 0.000 0.301 130 T C 1.325 176.004 174.700 -0.034 0.000 1.001 130 T CA 0.039 62.116 62.100 -0.039 0.000 1.147 130 T CB 1.680 70.507 68.868 -0.067 0.000 0.931 130 T HN 0.103 nan 8.240 nan 0.000 0.541 131 S N 1.946 117.628 115.700 -0.031 0.000 2.561 131 S HA 0.164 4.615 4.470 -0.030 0.000 0.225 131 S C 1.712 176.296 174.600 -0.026 0.000 0.977 131 S CA 0.487 58.674 58.200 -0.022 0.000 0.926 131 S CB 0.044 63.234 63.200 -0.016 0.000 0.769 131 S HN 0.960 nan 8.310 nan 0.000 0.533 132 G N -0.277 108.493 108.800 -0.050 0.000 2.704 132 G HA2 0.476 4.418 3.960 -0.030 0.000 0.151 132 G HA3 0.476 4.418 3.960 -0.030 0.000 0.151 132 G C 0.662 175.487 174.900 -0.124 0.000 1.372 132 G CA 0.422 45.487 45.100 -0.058 0.000 0.765 132 G HN 0.650 nan 8.290 nan 0.000 0.680 133 G N -0.497 108.186 108.800 -0.195 0.000 2.284 133 G HA2 0.242 4.184 3.960 -0.030 0.000 0.201 133 G HA3 0.242 4.184 3.960 -0.030 0.000 0.201 133 G C 0.745 175.405 174.900 -0.399 0.000 0.998 133 G CA 0.673 45.539 45.100 -0.390 0.000 0.651 133 G HN 1.678 nan 8.290 nan 0.000 0.489 134 A N 1.289 123.971 122.820 -0.231 0.000 2.897 134 A HA 0.568 4.870 4.320 -0.030 0.000 0.287 134 A C 0.953 178.440 177.584 -0.162 0.000 1.748 134 A CA 1.282 53.210 52.037 -0.182 0.000 1.397 134 A CB -0.793 18.145 19.000 -0.104 0.000 1.049 134 A HN 1.764 nan 8.150 nan 0.000 0.592 135 S N 0.679 116.261 115.700 -0.196 0.000 2.564 135 S HA 0.303 4.754 4.470 -0.030 0.000 0.141 135 S C -0.668 173.849 174.600 -0.138 0.000 1.474 135 S CA -0.472 57.650 58.200 -0.129 0.000 1.236 135 S CB 0.088 63.230 63.200 -0.097 0.000 1.481 135 S HN 0.413 nan 8.310 nan 0.000 0.397 136 V N 2.104 121.913 119.914 -0.176 0.000 2.221 136 V HA 0.301 4.403 4.120 -0.030 0.000 0.258 136 V C 0.203 176.347 176.094 0.082 0.000 1.179 136 V CA -0.514 61.678 62.300 -0.180 0.000 1.022 136 V CB 0.400 31.878 31.823 -0.574 0.000 1.228 136 V HN 0.688 nan 8.190 nan 0.000 0.487 137 V N 3.013 122.963 119.914 0.060 0.000 2.498 137 V HA 0.245 4.347 4.120 -0.030 0.000 0.279 137 V C 0.337 176.470 176.094 0.064 0.000 1.048 137 V CA -0.242 62.116 62.300 0.096 0.000 0.967 137 V CB 1.467 33.288 31.823 -0.004 0.000 0.988 137 V HN 0.846 nan 8.190 nan 0.000 0.473 138 c N 6.185 124.863 118.600 0.129 0.000 2.351 138 c HA 0.618 5.170 4.570 -0.030 0.000 0.326 138 c C -0.229 173.997 174.090 0.228 0.000 1.272 138 c CA -0.747 55.587 56.329 0.009 0.000 1.650 138 c CB -0.022 42.338 42.510 -0.250 0.000 2.257 138 c HN 0.813 nan 8.230 nan 0.000 0.505 139 F N 4.736 124.672 119.950 -0.022 0.000 2.443 139 F HA 0.639 5.149 4.527 -0.030 0.000 0.335 139 F C -0.330 175.445 175.800 -0.042 0.000 1.104 139 F CA -0.984 57.017 58.000 0.001 0.000 1.013 139 F CB 1.482 40.528 39.000 0.077 0.000 1.136 139 F HN 0.189 nan 8.300 nan 0.000 0.470 140 L N 3.273 124.560 121.223 0.108 0.000 2.404 140 L HA 0.309 4.631 4.340 -0.030 0.000 0.272 140 L C 0.105 177.033 176.870 0.096 0.000 0.980 140 L CA -0.031 54.810 54.840 0.001 0.000 0.836 140 L CB 1.669 43.630 42.059 -0.163 0.000 1.238 140 L HN 0.526 nan 8.230 nan 0.000 0.408 141 N N 1.292 120.063 118.700 0.117 0.000 2.388 141 N HA 0.090 4.811 4.740 -0.030 0.000 0.176 141 N C -0.016 175.635 175.510 0.236 0.000 1.062 141 N CA 0.071 53.203 53.050 0.136 0.000 0.895 141 N CB 0.441 38.980 38.487 0.087 0.000 1.018 141 N HN 0.548 nan 8.380 nan 0.000 0.456 142 N N 0.325 119.251 118.700 0.376 0.000 2.446 142 N HA 0.250 4.972 4.740 -0.030 0.000 0.272 142 N C -2.042 173.888 175.510 0.699 0.000 1.127 142 N CA -0.484 52.810 53.050 0.408 0.000 0.896 142 N CB 1.147 39.760 38.487 0.210 0.000 1.658 142 N HN -0.030 nan 8.380 nan 0.000 0.483 143 F N 0.772 120.783 119.950 0.101 0.000 2.822 143 F HA 0.261 4.771 4.527 -0.029 0.000 0.323 143 F C -0.829 175.049 175.800 0.129 0.000 1.133 143 F CA -1.125 56.924 58.000 0.082 0.000 0.941 143 F CB -0.305 38.699 39.000 0.007 0.000 1.263 143 F HN 0.328 nan 8.300 nan 0.000 0.451 144 Y N 1.593 121.915 120.300 0.037 0.000 2.266 144 Y HA 0.539 5.071 4.550 -0.030 0.000 0.294 144 Y C -2.041 173.674 175.900 -0.308 0.000 1.127 144 Y CA -0.211 57.842 58.100 -0.079 0.000 1.140 144 Y CB -0.883 37.595 38.460 0.029 0.000 1.071 144 Y HN 0.340 nan 8.280 nan 0.000 0.525 145 P HA 0.022 nan 4.420 nan 0.000 0.267 145 P C -0.246 176.677 177.300 -0.628 0.000 1.209 145 P CA 0.484 63.152 63.100 -0.719 0.000 0.763 145 P CB 0.432 31.929 31.700 -0.339 0.000 0.816 146 K N 2.418 122.362 120.400 -0.761 0.000 2.914 146 K HA -0.065 4.237 4.320 -0.030 0.000 0.246 146 K C -0.109 176.390 176.600 -0.169 0.000 0.949 146 K CA 0.529 56.445 56.287 -0.620 0.000 1.136 146 K CB -0.163 32.141 32.500 -0.327 0.000 0.976 146 K HN 0.433 nan 8.250 nan 0.000 0.473 147 D N -0.632 119.732 120.400 -0.060 0.000 2.733 147 D HA 0.198 4.820 4.640 -0.030 0.000 0.239 147 D C 0.884 177.290 176.300 0.177 0.000 1.225 147 D CA -0.370 53.664 54.000 0.057 0.000 1.168 147 D CB 0.340 41.133 40.800 -0.013 0.000 1.110 147 D HN -0.062 nan 8.370 nan 0.000 0.440 148 I N -0.099 120.536 120.570 0.107 0.000 6.756 148 I HA 0.077 4.229 4.170 -0.030 0.000 0.197 148 I C 0.520 176.709 176.117 0.119 0.000 0.859 148 I CA -0.092 61.290 61.300 0.137 0.000 1.663 148 I CB 0.112 38.160 38.000 0.080 0.000 1.322 148 I HN 0.083 nan 8.210 nan 0.000 0.471 149 N N 0.707 119.445 118.700 0.063 0.000 2.458 149 N HA 0.191 4.913 4.740 -0.030 0.000 0.270 149 N C -1.086 174.401 175.510 -0.037 0.000 1.102 149 N CA -0.066 53.001 53.050 0.027 0.000 0.967 149 N CB 1.464 39.971 38.487 0.034 0.000 1.078 149 N HN 0.087 nan 8.380 nan 0.000 0.471 150 V N 3.130 122.996 119.914 -0.080 0.000 2.732 150 V HA 0.366 4.468 4.120 -0.030 0.000 0.310 150 V C -0.195 175.816 176.094 -0.138 0.000 1.053 150 V CA -0.494 61.716 62.300 -0.151 0.000 0.957 150 V CB 1.698 33.377 31.823 -0.241 0.000 1.018 150 V HN 0.534 nan 8.190 nan 0.000 0.452 151 K N 3.655 123.961 120.400 -0.156 0.000 2.221 151 K HA 0.381 4.683 4.320 -0.030 0.000 0.243 151 K C -1.575 174.955 176.600 -0.116 0.000 0.968 151 K CA -0.558 55.681 56.287 -0.079 0.000 0.846 151 K CB 2.022 34.510 32.500 -0.020 0.000 1.141 151 K HN 0.832 nan 8.250 nan 0.000 0.434 152 W N 2.797 124.090 121.300 -0.011 0.000 2.433 152 W HA 0.233 4.875 4.660 -0.030 0.000 0.288 152 W C -0.080 176.445 176.519 0.010 0.000 0.986 152 W CA -0.586 56.760 57.345 0.001 0.000 1.680 152 W CB 0.841 30.302 29.460 0.002 0.000 1.615 152 W HN 0.311 nan 8.180 nan 0.000 0.416 153 K N 4.376 125.027 120.400 0.419 0.000 2.127 153 K HA 0.158 4.460 4.320 -0.030 0.000 0.261 153 K C 0.131 176.805 176.600 0.124 0.000 1.129 153 K CA -0.417 55.994 56.287 0.206 0.000 0.993 153 K CB -0.033 32.528 32.500 0.101 0.000 1.410 153 K HN 0.422 nan 8.250 nan 0.000 0.380 154 I N 2.776 123.357 120.570 0.019 0.000 2.815 154 I HA -0.133 4.019 4.170 -0.030 0.000 0.291 154 I C 0.110 176.114 176.117 -0.188 0.000 1.209 154 I CA 0.695 61.843 61.300 -0.253 0.000 1.431 154 I CB 0.416 38.214 38.000 -0.338 0.000 1.351 154 I HN 0.553 nan 8.210 nan 0.000 0.585 155 D N 5.806 126.061 120.400 -0.243 0.000 2.316 155 D HA 0.521 5.142 4.640 -0.030 0.000 0.245 155 D C 0.301 176.535 176.300 -0.109 0.000 1.171 155 D CA 1.003 54.917 54.000 -0.143 0.000 0.856 155 D CB 0.897 41.618 40.800 -0.132 0.000 1.090 155 D HN 0.779 nan 8.370 nan 0.000 0.476 156 G N 1.608 110.366 108.800 -0.070 0.000 2.350 156 G HA2 -0.057 3.885 3.960 -0.030 0.000 0.085 156 G HA3 -0.057 3.885 3.960 -0.030 0.000 0.085 156 G C -0.924 173.956 174.900 -0.033 0.000 1.159 156 G CA -0.588 44.485 45.100 -0.045 0.000 1.146 156 G HN 0.348 nan 8.290 nan 0.000 0.449 157 S N 1.595 117.280 115.700 -0.024 0.000 2.513 157 S HA 0.572 5.024 4.470 -0.030 0.000 0.276 157 S C 0.136 174.725 174.600 -0.019 0.000 1.254 157 S CA -0.401 57.791 58.200 -0.012 0.000 1.053 157 S CB 1.514 64.711 63.200 -0.005 0.000 0.958 157 S HN 0.563 nan 8.310 nan 0.000 0.491 158 E N 1.730 121.932 120.200 0.003 0.000 2.470 158 E HA 0.122 4.454 4.350 -0.030 0.000 0.258 158 E C 0.182 176.789 176.600 0.011 0.000 1.295 158 E CA 0.086 56.501 56.400 0.024 0.000 1.032 158 E CB 0.391 30.139 29.700 0.080 0.000 0.980 158 E HN 0.237 nan 8.360 nan 0.000 0.500 159 R N 1.209 121.728 120.500 0.031 0.000 2.393 159 R HA 0.132 4.454 4.340 -0.030 0.000 0.310 159 R C 0.355 176.687 176.300 0.053 0.000 0.968 159 R CA -0.172 55.931 56.100 0.006 0.000 0.867 159 R CB 1.341 31.606 30.300 -0.058 0.000 1.124 159 R HN 0.600 nan 8.270 nan 0.000 0.450 160 Q N 1.321 121.144 119.800 0.039 0.000 2.269 160 Q HA 0.035 4.357 4.340 -0.030 0.000 0.201 160 Q C 0.001 176.029 176.000 0.046 0.000 0.946 160 Q CA 0.302 56.136 55.803 0.052 0.000 0.877 160 Q CB 0.399 29.161 28.738 0.039 0.000 0.963 160 Q HN 0.434 nan 8.270 nan 0.000 0.472 161 N N 0.278 118.990 118.700 0.020 0.000 2.225 161 N HA -0.123 4.599 4.740 -0.030 0.000 0.257 161 N C 0.647 176.160 175.510 0.005 0.000 1.252 161 N CA 1.615 54.668 53.050 0.004 0.000 0.833 161 N CB 0.467 38.942 38.487 -0.020 0.000 1.068 161 N HN 0.520 nan 8.380 nan 0.000 0.468 162 G N 1.271 110.078 108.800 0.012 0.000 2.180 162 G HA2 -0.300 3.641 3.960 -0.030 0.000 0.263 162 G HA3 -0.300 3.641 3.960 -0.030 0.000 0.263 162 G C 0.320 175.258 174.900 0.065 0.000 0.989 162 G CA 0.307 45.419 45.100 0.020 0.000 0.692 162 G HN 0.557 nan 8.290 nan 0.000 0.526 163 V N 1.529 121.489 119.914 0.078 0.000 2.655 163 V HA 0.162 4.264 4.120 -0.030 0.000 0.273 163 V C 0.953 177.103 176.094 0.093 0.000 0.957 163 V CA 1.135 63.496 62.300 0.102 0.000 1.167 163 V CB -0.378 31.495 31.823 0.084 0.000 0.923 163 V HN 0.396 nan 8.190 nan 0.000 0.462 164 L N 4.622 125.906 121.223 0.102 0.000 2.403 164 L HA 0.682 5.004 4.340 -0.030 0.000 0.253 164 L C -0.691 176.209 176.870 0.050 0.000 1.045 164 L CA -0.954 53.935 54.840 0.082 0.000 0.845 164 L CB 2.732 44.836 42.059 0.076 0.000 1.447 164 L HN 0.589 nan 8.230 nan 0.000 0.411 165 N N -0.543 118.178 118.700 0.034 0.000 2.853 165 N HA 0.677 5.399 4.740 -0.030 0.000 0.258 165 N C -1.466 173.967 175.510 -0.129 0.000 1.444 165 N CA -0.742 52.250 53.050 -0.097 0.000 0.837 165 N CB 1.961 40.381 38.487 -0.112 0.000 1.489 165 N HN 0.516 nan 8.380 nan 0.000 0.529 166 S N -0.631 114.812 115.700 -0.427 0.000 2.535 166 S HA 0.634 5.086 4.470 -0.030 0.000 0.272 166 S C -2.357 171.944 174.600 -0.500 0.000 1.149 166 S CA -0.785 57.261 58.200 -0.258 0.000 0.888 166 S CB 0.426 63.568 63.200 -0.096 0.000 1.110 166 S HN 0.564 nan 8.310 nan 0.000 0.463 167 W N 2.623 123.952 121.300 0.047 0.000 2.453 167 W HA 0.375 5.017 4.660 -0.030 0.000 0.310 167 W C -0.293 176.244 176.519 0.029 0.000 1.000 167 W CA -0.746 56.631 57.345 0.054 0.000 1.367 167 W CB 1.133 30.627 29.460 0.058 0.000 1.269 167 W HN 0.539 nan 8.180 nan 0.000 0.418 168 T N 2.741 117.399 114.554 0.174 0.000 2.776 168 T HA 0.073 4.405 4.350 -0.030 0.000 0.292 168 T C 0.099 174.834 174.700 0.058 0.000 0.921 168 T CA -0.508 61.642 62.100 0.084 0.000 1.038 168 T CB 0.106 68.990 68.868 0.027 0.000 0.910 168 T HN 0.240 nan 8.240 nan 0.000 0.536 169 D N 3.541 123.946 120.400 0.009 0.000 2.443 169 D HA -0.022 4.600 4.640 -0.030 0.000 0.239 169 D C 0.950 177.090 176.300 -0.267 0.000 1.136 169 D CA -0.167 53.749 54.000 -0.139 0.000 0.879 169 D CB 0.694 41.430 40.800 -0.106 0.000 1.195 169 D HN 0.632 nan 8.370 nan 0.000 0.443 170 Q N 0.794 120.233 119.800 -0.602 0.000 2.520 170 Q HA -0.086 4.236 4.340 -0.030 0.000 0.320 170 Q C -0.498 175.372 176.000 -0.217 0.000 1.104 170 Q CA 0.007 55.526 55.803 -0.473 0.000 1.062 170 Q CB -0.336 28.011 28.738 -0.653 0.000 1.005 170 Q HN 0.344 nan 8.270 nan 0.000 0.390 171 D N 2.337 122.664 120.400 -0.121 0.000 2.348 171 D HA 0.017 4.639 4.640 -0.030 0.000 0.253 171 D C 1.087 177.359 176.300 -0.046 0.000 1.161 171 D CA 0.105 54.066 54.000 -0.066 0.000 0.876 171 D CB 1.481 42.259 40.800 -0.036 0.000 1.160 171 D HN 0.586 nan 8.370 nan 0.000 0.459 172 S N 4.177 119.858 115.700 -0.032 0.000 2.401 172 S HA -0.460 3.992 4.470 -0.030 0.000 0.236 172 S C 1.581 176.179 174.600 -0.004 0.000 1.058 172 S CA 1.792 59.985 58.200 -0.012 0.000 1.151 172 S CB -0.581 62.624 63.200 0.008 0.000 1.049 172 S HN 0.627 nan 8.310 nan 0.000 0.432 173 K N 0.520 120.920 120.400 0.000 0.000 2.023 173 K HA -0.197 4.105 4.320 -0.030 0.000 0.227 173 K C 1.417 178.019 176.600 0.004 0.000 1.054 173 K CA 2.191 58.480 56.287 0.004 0.000 0.977 173 K CB -0.382 32.121 32.500 0.005 0.000 0.733 173 K HN 0.537 nan 8.250 nan 0.000 0.451 174 D N -1.526 118.875 120.400 0.003 0.000 2.503 174 D HA 0.069 4.691 4.640 -0.030 0.000 0.218 174 D C -0.419 175.882 176.300 0.003 0.000 1.183 174 D CA 0.125 54.127 54.000 0.004 0.000 0.827 174 D CB 1.024 41.830 40.800 0.011 0.000 1.034 174 D HN 0.107 nan 8.370 nan 0.000 0.510 175 S N 0.170 115.867 115.700 -0.004 0.000 3.533 175 S HA -0.150 4.302 4.470 -0.030 0.000 0.287 175 S C 0.186 174.811 174.600 0.042 0.000 1.241 175 S CA 0.931 59.128 58.200 -0.004 0.000 0.858 175 S CB -1.807 61.384 63.200 -0.016 0.000 1.033 175 S HN 0.477 nan 8.310 nan 0.000 0.619 176 T N -0.271 114.310 114.554 0.044 0.000 2.952 176 T HA 0.763 5.095 4.350 -0.030 0.000 0.286 176 T C -0.218 174.530 174.700 0.080 0.000 1.024 176 T CA -0.351 61.815 62.100 0.111 0.000 1.029 176 T CB 1.235 70.161 68.868 0.096 0.000 1.094 176 T HN 0.343 nan 8.240 nan 0.000 0.515 177 Y N -0.117 120.065 120.300 -0.197 0.000 2.675 177 Y HA 0.687 5.219 4.550 -0.030 0.000 0.328 177 Y C 0.667 176.354 175.900 -0.357 0.000 1.092 177 Y CA -1.029 56.885 58.100 -0.309 0.000 1.190 177 Y CB 2.604 40.749 38.460 -0.525 0.000 1.350 177 Y HN 0.745 nan 8.280 nan 0.000 0.525 178 S N 0.935 116.621 115.700 -0.024 0.000 2.596 178 S HA 0.582 5.033 4.470 -0.030 0.000 0.270 178 S C -1.544 173.194 174.600 0.230 0.000 1.155 178 S CA -0.912 57.397 58.200 0.182 0.000 0.827 178 S CB 2.202 65.459 63.200 0.096 0.000 1.130 178 S HN 0.545 nan 8.310 nan 0.000 0.467 179 M N 2.085 121.839 119.600 0.255 0.000 2.378 179 M HA 0.514 4.976 4.480 -0.030 0.000 0.289 179 M C -1.617 174.621 176.300 -0.105 0.000 1.136 179 M CA -0.302 54.991 55.300 -0.013 0.000 0.917 179 M CB 2.095 34.685 32.600 -0.016 0.000 1.669 179 M HN 0.639 nan 8.290 nan 0.000 0.461 180 S N 2.609 118.194 115.700 -0.191 0.000 2.745 180 S HA 0.537 4.989 4.470 -0.030 0.000 0.283 180 S C -1.270 173.279 174.600 -0.086 0.000 1.170 180 S CA -0.355 57.799 58.200 -0.077 0.000 1.119 180 S CB 1.210 64.380 63.200 -0.050 0.000 1.035 180 S HN 0.729 nan 8.310 nan 0.000 0.483 181 S N 2.918 118.583 115.700 -0.058 0.000 2.607 181 S HA 0.893 5.344 4.470 -0.030 0.000 0.303 181 S C -0.068 174.600 174.600 0.112 0.000 1.086 181 S CA -0.069 58.114 58.200 -0.029 0.000 0.995 181 S CB 1.733 64.863 63.200 -0.116 0.000 1.084 181 S HN 0.961 nan 8.310 nan 0.000 0.507 182 T N 0.985 115.654 114.554 0.191 0.000 2.618 182 T HA 0.723 5.055 4.350 -0.030 0.000 0.286 182 T C -1.895 172.989 174.700 0.306 0.000 1.027 182 T CA -0.668 61.609 62.100 0.294 0.000 1.063 182 T CB 1.156 70.117 68.868 0.154 0.000 1.440 182 T HN 0.658 nan 8.240 nan 0.000 0.505 183 L N 1.991 123.279 121.223 0.108 0.000 2.573 183 L HA 0.560 4.882 4.340 -0.030 0.000 0.260 183 L C -0.637 176.167 176.870 -0.110 0.000 0.997 183 L CA -0.065 54.728 54.840 -0.078 0.000 0.890 183 L CB 1.233 42.994 42.059 -0.497 0.000 1.179 183 L HN 0.889 nan 8.230 nan 0.000 0.439 184 T N 5.916 120.442 114.554 -0.047 0.000 2.749 184 T HA 0.684 5.015 4.350 -0.030 0.000 0.295 184 T C 0.333 175.004 174.700 -0.049 0.000 0.936 184 T CA -0.110 61.962 62.100 -0.046 0.000 1.060 184 T CB 0.525 69.385 68.868 -0.013 0.000 0.904 184 T HN 0.506 nan 8.240 nan 0.000 0.500 185 L N 1.738 122.927 121.223 -0.057 0.000 2.307 185 L HA 0.762 5.084 4.340 -0.030 0.000 0.252 185 L C 0.794 177.656 176.870 -0.015 0.000 1.191 185 L CA -1.336 53.487 54.840 -0.029 0.000 1.206 185 L CB 0.961 43.004 42.059 -0.027 0.000 1.687 185 L HN 0.641 nan 8.230 nan 0.000 0.520 186 T N -3.983 110.579 114.554 0.014 0.000 2.718 186 T HA 0.287 4.619 4.350 -0.030 0.000 0.267 186 T C 0.231 174.957 174.700 0.043 0.000 0.957 186 T CA -0.669 61.441 62.100 0.016 0.000 1.025 186 T CB 1.595 70.478 68.868 0.025 0.000 1.355 186 T HN 0.551 nan 8.240 nan 0.000 0.572 187 K N -0.234 120.193 120.400 0.045 0.000 2.404 187 K HA 0.022 4.323 4.320 -0.030 0.000 0.194 187 K C 1.036 177.705 176.600 0.114 0.000 1.023 187 K CA 0.241 56.578 56.287 0.084 0.000 1.094 187 K CB -0.017 32.510 32.500 0.046 0.000 0.841 187 K HN 0.598 nan 8.250 nan 0.000 0.523 188 D N 1.192 121.643 120.400 0.086 0.000 2.162 188 D HA -0.078 4.544 4.640 -0.030 0.000 0.205 188 D C 0.780 177.134 176.300 0.090 0.000 0.964 188 D CA 0.895 54.938 54.000 0.072 0.000 0.847 188 D CB 0.481 41.310 40.800 0.048 0.000 0.988 188 D HN 0.222 nan 8.370 nan 0.000 0.480 189 E N -0.578 119.694 120.200 0.121 0.000 2.437 189 E HA -0.053 4.279 4.350 -0.030 0.000 0.189 189 E C 0.808 177.559 176.600 0.251 0.000 1.054 189 E CA -0.224 56.279 56.400 0.171 0.000 0.874 189 E CB 0.422 30.228 29.700 0.176 0.000 1.011 189 E HN 0.422 nan 8.360 nan 0.000 0.474 190 Y N 1.488 121.845 120.300 0.095 0.000 2.239 190 Y HA 0.079 4.611 4.550 -0.030 0.000 0.293 190 Y C 1.418 177.391 175.900 0.122 0.000 1.126 190 Y CA 0.782 58.948 58.100 0.110 0.000 1.128 190 Y CB 0.470 38.955 38.460 0.041 0.000 1.066 190 Y HN -0.179 nan 8.280 nan 0.000 0.516 191 E N 1.768 121.961 120.200 -0.013 0.000 2.545 191 E HA 0.003 4.335 4.350 -0.030 0.000 0.271 191 E C 0.823 177.362 176.600 -0.103 0.000 1.508 191 E CA 0.099 56.415 56.400 -0.140 0.000 1.774 191 E CB 0.024 29.722 29.700 -0.003 0.000 1.460 191 E HN 0.489 nan 8.360 nan 0.000 0.449 192 R N -0.326 120.098 120.500 -0.126 0.000 2.492 192 R HA 0.057 4.379 4.340 -0.030 0.000 0.219 192 R C 0.159 176.268 176.300 -0.319 0.000 0.886 192 R CA -0.019 55.960 56.100 -0.200 0.000 1.003 192 R CB 0.731 30.895 30.300 -0.227 0.000 1.345 192 R HN 0.143 nan 8.270 nan 0.000 0.631 193 H N 0.605 119.586 119.070 -0.149 0.000 2.459 193 H HA 0.111 4.648 4.556 -0.030 0.000 0.332 193 H C -0.073 175.087 175.328 -0.280 0.000 1.094 193 H CA -0.090 55.815 56.048 -0.239 0.000 1.224 193 H CB 2.164 31.771 29.762 -0.258 0.000 1.449 193 H HN 0.287 nan 8.280 nan 0.000 0.484 194 N N 1.590 120.140 118.700 -0.250 0.000 2.413 194 N HA -0.112 4.610 4.740 -0.030 0.000 0.193 194 N C 0.199 175.208 175.510 -0.835 0.000 1.043 194 N CA 0.247 53.088 53.050 -0.347 0.000 0.910 194 N CB 0.086 38.388 38.487 -0.308 0.000 1.111 194 N HN 0.355 nan 8.380 nan 0.000 0.452 195 S N -1.119 114.054 115.700 -0.879 0.000 2.537 195 S HA 0.357 4.808 4.470 -0.030 0.000 0.275 195 S C -1.176 173.044 174.600 -0.634 0.000 1.272 195 S CA -0.752 56.988 58.200 -0.767 0.000 1.050 195 S CB 0.155 63.030 63.200 -0.541 0.000 0.961 195 S HN 0.338 nan 8.310 nan 0.000 0.496 196 Y N 0.686 120.891 120.300 -0.158 0.000 2.442 196 Y HA 0.485 5.017 4.550 -0.030 0.000 0.344 196 Y C 0.021 176.024 175.900 0.172 0.000 0.976 196 Y CA -0.774 57.297 58.100 -0.048 0.000 1.040 196 Y CB 2.836 41.197 38.460 -0.165 0.000 1.228 196 Y HN 0.737 nan 8.280 nan 0.000 0.451 197 T N 1.092 115.936 114.554 0.483 0.000 2.847 197 T HA 0.215 4.546 4.350 -0.030 0.000 0.291 197 T C -0.987 173.932 174.700 0.365 0.000 0.998 197 T CA -0.631 61.693 62.100 0.373 0.000 0.967 197 T CB 0.607 69.562 68.868 0.145 0.000 0.954 197 T HN 0.788 nan 8.240 nan 0.000 0.441 198 c N 4.995 123.516 118.600 -0.132 0.000 2.135 198 c HA 0.384 4.936 4.570 -0.030 0.000 0.345 198 c C 0.342 174.166 174.090 -0.444 0.000 1.067 198 c CA -0.647 55.132 56.329 -0.916 0.000 1.517 198 c CB -1.643 40.023 42.510 -1.406 0.000 1.923 198 c HN 0.845 nan 8.230 nan 0.000 0.466 199 E N 3.695 123.719 120.200 -0.293 0.000 2.194 199 E HA 0.487 4.818 4.350 -0.030 0.000 0.284 199 E C 0.456 176.934 176.600 -0.203 0.000 1.035 199 E CA -0.067 56.220 56.400 -0.188 0.000 0.836 199 E CB 1.670 31.312 29.700 -0.095 0.000 1.070 199 E HN 0.896 nan 8.360 nan 0.000 0.401 200 A N 3.255 125.961 122.820 -0.190 0.000 3.696 200 A HA 0.607 4.909 4.320 -0.030 0.000 0.156 200 A C 0.434 177.939 177.584 -0.131 0.000 1.732 200 A CA -0.076 51.848 52.037 -0.187 0.000 1.004 200 A CB 0.444 19.307 19.000 -0.228 0.000 1.799 200 A HN 0.625 nan 8.150 nan 0.000 0.665 208 S N 0.638 116.377 115.700 0.065 0.000 2.608 208 S HA 0.627 5.079 4.470 -0.030 0.000 0.291 208 S C 0.056 174.788 174.600 0.219 0.000 1.146 208 S CA -0.600 57.673 58.200 0.123 0.000 1.043 208 S CB 1.217 64.484 63.200 0.111 0.000 1.037 208 S HN 0.361 nan 8.310 nan 0.000 0.520 209 F N 0.000 119.997 119.950 0.079 0.000 2.286 209 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 209 F CA 0.000 58.059 58.000 0.099 0.000 1.383 209 F CB 0.000 39.033 39.000 0.054 0.000 1.145 209 F HN 0.000 nan 8.300 nan 0.000 0.574