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 1w72_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV DATA SEQUENCE HAAEQRRVYL EGRcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 0.000 174.710 174.900 -0.317 0.000 0.946 1 G CA 0.000 44.992 45.100 -0.179 0.000 0.502 2 S N 0.543 116.055 115.700 -0.314 0.000 2.603 2 S HA 0.692 5.162 4.470 0.000 0.000 0.268 2 S C -0.264 174.021 174.600 -0.524 0.000 1.317 2 S CA -0.453 57.583 58.200 -0.273 0.000 1.012 2 S CB 0.657 63.770 63.200 -0.146 0.000 0.926 2 S HN 0.574 nan 8.310 nan 0.000 0.539 3 H N -0.137 118.929 119.070 -0.007 0.000 2.949 3 H HA 0.672 5.228 4.556 0.000 0.000 0.356 3 H C -0.581 174.768 175.328 0.034 0.000 1.212 3 H CA -0.700 55.358 56.048 0.016 0.000 1.136 3 H CB 1.875 31.648 29.762 0.018 0.000 1.869 3 H HN 0.705 nan 8.280 nan 0.000 0.556 4 S N 0.677 116.504 115.700 0.211 0.000 2.556 4 S HA 0.593 5.063 4.470 0.000 0.000 0.271 4 S C -0.908 173.821 174.600 0.215 0.000 1.135 4 S CA -0.935 57.371 58.200 0.176 0.000 0.858 4 S CB 2.686 65.965 63.200 0.131 0.000 1.114 4 S HN 0.598 nan 8.310 nan 0.000 0.468 5 M N 2.327 122.066 119.600 0.232 0.000 2.395 5 M HA 0.638 5.118 4.480 0.000 0.000 0.307 5 M C -1.516 174.936 176.300 0.252 0.000 1.091 5 M CA -0.418 55.053 55.300 0.285 0.000 0.919 5 M CB 1.576 34.381 32.600 0.342 0.000 1.662 5 M HN 0.795 nan 8.290 nan 0.000 0.440 6 R N 3.464 124.061 120.500 0.161 0.000 2.673 6 R HA 0.453 4.793 4.340 0.000 0.000 0.281 6 R C -2.108 174.015 176.300 -0.295 0.000 0.991 6 R CA -0.571 55.491 56.100 -0.063 0.000 0.896 6 R CB 1.987 32.137 30.300 -0.251 0.000 1.201 6 R HN 0.711 nan 8.270 nan 0.000 0.457 7 Y N 1.358 121.422 120.300 -0.393 0.000 2.409 7 Y HA 0.528 5.079 4.550 0.000 0.000 0.339 7 Y C -0.290 175.084 175.900 -0.876 0.000 1.033 7 Y CA -0.538 57.198 58.100 -0.606 0.000 1.094 7 Y CB 1.687 39.719 38.460 -0.713 0.000 1.210 7 Y HN 0.375 nan 8.280 nan 0.000 0.456 8 F N 3.152 122.806 119.950 -0.494 0.000 2.529 8 F HA 0.590 5.117 4.527 0.000 0.000 0.320 8 F C -1.223 174.231 175.800 -0.577 0.000 1.118 8 F CA -1.041 56.781 58.000 -0.296 0.000 0.915 8 F CB 1.269 40.212 39.000 -0.095 0.000 1.161 8 F HN 0.210 nan 8.300 nan 0.000 0.445 9 F N 0.636 120.694 119.950 0.181 0.000 2.540 9 F HA 0.650 5.177 4.527 0.000 0.000 0.317 9 F C -0.238 175.685 175.800 0.205 0.000 1.104 9 F CA -0.863 57.201 58.000 0.107 0.000 0.913 9 F CB 2.514 41.590 39.000 0.127 0.000 1.170 9 F HN 0.208 nan 8.300 nan 0.000 0.450 10 T N 1.564 116.294 114.554 0.292 0.000 2.881 10 T HA 0.479 4.830 4.350 0.000 0.000 0.291 10 T C -0.780 174.124 174.700 0.341 0.000 0.990 10 T CA -0.806 61.457 62.100 0.272 0.000 0.976 10 T CB 1.427 70.378 68.868 0.138 0.000 0.970 10 T HN 0.448 nan 8.240 nan 0.000 0.438 11 S N 2.238 118.168 115.700 0.382 0.000 2.473 11 S HA 0.692 5.163 4.470 0.000 0.000 0.307 11 S C -0.402 174.335 174.600 0.229 0.000 1.094 11 S CA -0.722 57.694 58.200 0.360 0.000 1.070 11 S CB 1.316 64.732 63.200 0.361 0.000 1.019 11 S HN 0.528 nan 8.310 nan 0.000 0.480 12 V N 3.144 123.169 119.914 0.186 0.000 2.483 12 V HA 0.466 4.586 4.120 0.000 0.000 0.297 12 V C 0.242 176.407 176.094 0.119 0.000 1.027 12 V CA -0.960 61.417 62.300 0.128 0.000 0.855 12 V CB 1.705 33.579 31.823 0.085 0.000 0.995 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 4.836 120.607 115.700 0.118 0.000 2.585 13 S HA 0.550 5.021 4.470 0.000 0.000 0.273 13 S C 0.050 174.695 174.600 0.075 0.000 1.339 13 S CA -0.623 57.641 58.200 0.107 0.000 1.028 13 S CB 0.767 64.048 63.200 0.136 0.000 0.906 13 S HN 0.728 nan 8.310 nan 0.000 0.528 14 R N 1.161 121.700 120.500 0.065 0.000 2.653 14 R HA 0.300 4.640 4.340 0.000 0.000 0.269 14 R C -3.003 173.322 176.300 0.041 0.000 1.603 14 R CA -1.574 54.553 56.100 0.046 0.000 1.671 14 R CB 0.820 31.146 30.300 0.043 0.000 1.300 14 R HN 0.463 nan 8.270 nan 0.000 0.668 15 P HA -0.091 nan 4.420 nan 0.000 0.263 15 P C 1.031 178.348 177.300 0.029 0.000 1.175 15 P CA 1.417 64.541 63.100 0.040 0.000 0.761 15 P CB 0.749 32.477 31.700 0.047 0.000 0.794 16 G N 2.615 111.431 108.800 0.026 0.000 2.377 16 G HA2 -0.373 3.587 3.960 0.000 0.000 0.250 16 G HA3 -0.373 3.587 3.960 0.000 0.000 0.250 16 G C 1.447 176.358 174.900 0.019 0.000 1.039 16 G CA 0.671 45.783 45.100 0.020 0.000 0.625 16 G HN 0.548 nan 8.290 nan 0.000 0.526 17 R N 1.179 121.692 120.500 0.022 0.000 2.100 17 R HA 0.489 4.829 4.340 0.000 0.000 0.220 17 R C 1.690 178.005 176.300 0.025 0.000 1.091 17 R CA 2.507 58.619 56.100 0.021 0.000 0.986 17 R CB -0.357 29.956 30.300 0.022 0.000 0.888 17 R HN 1.803 nan 8.270 nan 0.000 0.444 18 G N -0.946 107.872 108.800 0.029 0.000 2.260 18 G HA2 -0.110 3.850 3.960 0.000 0.000 0.250 18 G HA3 -0.110 3.850 3.960 0.000 0.000 0.250 18 G C -1.380 173.545 174.900 0.041 0.000 1.340 18 G CA -0.562 44.557 45.100 0.032 0.000 1.056 18 G HN 0.166 nan 8.290 nan 0.000 0.471 19 E N 1.259 121.487 120.200 0.045 0.000 2.461 19 E HA 0.263 4.613 4.350 0.000 0.000 0.263 19 E C -2.088 174.557 176.600 0.074 0.000 1.143 19 E CA -0.537 55.896 56.400 0.056 0.000 0.994 19 E CB 0.262 29.999 29.700 0.062 0.000 0.973 19 E HN 0.220 nan 8.360 nan 0.000 0.457 20 P HA 0.106 nan 4.420 nan 0.000 0.277 20 P C -0.774 176.621 177.300 0.157 0.000 1.240 20 P CA -0.378 62.792 63.100 0.116 0.000 0.798 20 P CB 0.570 32.345 31.700 0.125 0.000 0.979 21 R N 2.260 122.853 120.500 0.154 0.000 2.442 21 R HA 0.380 4.720 4.340 0.000 0.000 0.291 21 R C -1.432 175.036 176.300 0.280 0.000 1.069 21 R CA 0.048 56.251 56.100 0.172 0.000 1.022 21 R CB -0.879 29.486 30.300 0.109 0.000 0.976 21 R HN 0.412 nan 8.270 nan 0.000 0.443 22 F N 6.334 126.376 119.950 0.153 0.000 2.539 22 F HA 0.535 5.062 4.527 0.000 0.000 0.328 22 F C -1.354 174.589 175.800 0.237 0.000 1.148 22 F CA -1.124 57.003 58.000 0.212 0.000 0.940 22 F CB 0.978 40.130 39.000 0.255 0.000 1.194 22 F HN 0.424 nan 8.300 nan 0.000 0.438 23 I N 5.892 126.195 120.570 -0.445 0.000 2.466 23 I HA 0.693 4.863 4.170 0.000 0.000 0.289 23 I C -0.659 175.100 176.117 -0.597 0.000 1.026 23 I CA -0.930 60.115 61.300 -0.425 0.000 1.078 23 I CB 1.816 39.720 38.000 -0.160 0.000 1.249 23 I HN 0.758 nan 8.210 nan 0.000 0.429 24 A N 6.359 128.858 122.820 -0.535 0.000 2.355 24 A HA 0.895 5.215 4.320 0.000 0.000 0.317 24 A C -0.742 176.684 177.584 -0.263 0.000 1.094 24 A CA -0.573 51.202 52.037 -0.437 0.000 0.764 24 A CB 1.721 20.532 19.000 -0.316 0.000 1.230 24 A HN 0.581 nan 8.150 nan 0.000 0.448 25 V N -0.366 119.384 119.914 -0.273 0.000 2.709 25 V HA 0.958 5.078 4.120 0.000 0.000 0.308 25 V C 0.063 176.000 176.094 -0.263 0.000 1.062 25 V CA -0.123 62.042 62.300 -0.224 0.000 0.901 25 V CB 1.407 33.153 31.823 -0.129 0.000 1.003 25 V HN 1.438 nan 8.190 nan 0.000 0.425 26 G N 2.455 110.933 108.800 -0.537 0.000 2.461 26 G HA2 0.717 4.677 3.960 0.000 0.000 0.323 26 G HA3 0.717 4.677 3.960 0.000 0.000 0.323 26 G C -1.881 172.649 174.900 -0.615 0.000 1.229 26 G CA -0.660 43.914 45.100 -0.877 0.000 0.941 26 G HN 0.682 nan 8.290 nan 0.000 0.477 27 Y N 0.312 120.601 120.300 -0.019 0.000 2.512 27 Y HA 0.516 5.066 4.550 0.000 0.000 0.348 27 Y C -0.133 176.051 175.900 0.474 0.000 0.990 27 Y CA -0.838 57.466 58.100 0.341 0.000 1.033 27 Y CB 2.919 41.553 38.460 0.290 0.000 1.259 27 Y HN 0.370 nan 8.280 nan 0.000 0.461 28 V N 4.003 124.297 119.914 0.634 0.000 2.357 28 V HA 0.301 4.422 4.120 0.000 0.000 0.284 28 V C -0.263 176.084 176.094 0.422 0.000 1.018 28 V CA -0.749 61.795 62.300 0.406 0.000 0.841 28 V CB 0.757 32.717 31.823 0.228 0.000 0.991 28 V HN 0.977 nan 8.190 nan 0.000 0.437 29 D N 3.343 123.944 120.400 0.335 0.000 3.685 29 D HA -0.228 4.412 4.640 0.000 0.000 0.152 29 D C 0.432 176.913 176.300 0.301 0.000 0.966 29 D CA 1.726 55.886 54.000 0.267 0.000 1.085 29 D CB -0.334 40.635 40.800 0.281 0.000 0.521 29 D HN 0.711 nan 8.370 nan 0.000 0.543 30 D N 0.803 121.412 120.400 0.349 0.000 2.587 30 D HA 0.189 4.829 4.640 0.000 0.000 0.233 30 D C -0.362 176.380 176.300 0.738 0.000 1.213 30 D CA 0.385 54.644 54.000 0.431 0.000 0.827 30 D CB 0.192 41.150 40.800 0.264 0.000 1.006 30 D HN 0.031 nan 8.370 nan 0.000 0.490 31 T N 0.895 115.880 114.554 0.718 0.000 2.864 31 T HA 0.134 4.484 4.350 0.000 0.000 0.299 31 T C -0.075 174.878 174.700 0.422 0.000 1.011 31 T CA -0.566 61.863 62.100 0.547 0.000 0.975 31 T CB 2.331 71.482 68.868 0.471 0.000 0.962 31 T HN -0.015 nan 8.240 nan 0.000 0.448 32 Q N 2.910 122.737 119.800 0.045 0.000 2.311 32 Q HA 0.229 4.569 4.340 0.000 0.000 0.272 32 Q C -0.079 175.831 176.000 -0.149 0.000 1.012 32 Q CA 0.061 55.557 55.803 -0.511 0.000 0.891 32 Q CB 0.330 28.639 28.738 -0.716 0.000 1.201 32 Q HN 0.855 nan 8.270 nan 0.000 0.391 33 F N 2.676 122.436 119.950 -0.316 0.000 2.778 33 F HA 0.300 4.827 4.527 0.000 0.000 0.314 33 F C -0.285 175.358 175.800 -0.262 0.000 1.073 33 F CA -0.402 57.373 58.000 -0.375 0.000 1.218 33 F CB 0.462 39.145 39.000 -0.528 0.000 1.037 33 F HN 0.205 nan 8.300 nan 0.000 0.594 34 V N -0.733 118.727 119.914 -0.757 0.000 3.159 34 V HA 0.757 4.877 4.120 0.000 0.000 0.308 34 V C -1.067 174.847 176.094 -0.301 0.000 1.190 34 V CA -0.980 61.093 62.300 -0.380 0.000 1.037 34 V CB 1.947 33.623 31.823 -0.244 0.000 1.060 34 V HN 0.479 nan 8.190 nan 0.000 0.437 35 R N 1.475 121.910 120.500 -0.109 0.000 2.629 35 R HA 0.581 4.921 4.340 0.000 0.000 0.266 35 R C -2.826 173.507 176.300 0.055 0.000 1.051 35 R CA -0.440 55.609 56.100 -0.086 0.000 0.895 35 R CB 2.436 32.648 30.300 -0.146 0.000 1.246 35 R HN 0.953 nan 8.270 nan 0.000 0.459 36 F N 2.804 122.688 119.950 -0.109 0.000 2.557 36 F HA 0.395 4.922 4.527 0.000 0.000 0.316 36 F C -1.422 174.308 175.800 -0.116 0.000 1.141 36 F CA -0.565 57.404 58.000 -0.052 0.000 0.922 36 F CB 1.765 40.796 39.000 0.051 0.000 1.194 36 F HN 0.467 nan 8.300 nan 0.000 0.443 37 D N 2.938 123.067 120.400 -0.452 0.000 2.620 37 D HA 0.168 4.808 4.640 0.000 0.000 0.252 37 D C 0.661 176.772 176.300 -0.315 0.000 1.207 37 D CA 0.011 53.860 54.000 -0.252 0.000 0.884 37 D CB 2.188 42.877 40.800 -0.185 0.000 1.262 37 D HN 0.563 nan 8.370 nan 0.000 0.552 38 S N 2.636 118.353 115.700 0.028 0.000 2.419 38 S HA -0.187 4.283 4.470 0.000 0.000 0.235 38 S C 0.936 175.544 174.600 0.014 0.000 1.019 38 S CA 0.986 59.266 58.200 0.133 0.000 0.982 38 S CB 0.061 63.471 63.200 0.351 0.000 0.789 38 S HN 0.393 nan 8.310 nan 0.000 0.490 39 D N 1.916 122.307 120.400 -0.015 0.000 2.340 39 D HA 0.446 5.086 4.640 0.000 0.000 0.220 39 D C 0.788 177.048 176.300 -0.066 0.000 1.039 39 D CA 0.591 54.576 54.000 -0.025 0.000 0.866 39 D CB 0.133 40.926 40.800 -0.011 0.000 0.913 39 D HN 0.618 nan 8.370 nan 0.000 0.523 40 A N 0.164 122.910 122.820 -0.123 0.000 2.257 40 A HA 0.628 4.948 4.320 0.000 0.000 0.289 40 A C 1.512 179.020 177.584 -0.126 0.000 1.095 40 A CA 0.176 52.132 52.037 -0.135 0.000 0.836 40 A CB 0.748 19.637 19.000 -0.185 0.000 1.111 40 A HN 0.092 nan 8.150 nan 0.000 0.497 41 A N 0.368 123.125 122.820 -0.105 0.000 1.873 41 A HA -0.012 4.308 4.320 0.000 0.000 0.215 41 A C 2.402 179.932 177.584 -0.090 0.000 1.186 41 A CA 2.224 54.213 52.037 -0.081 0.000 0.616 41 A CB -1.248 17.712 19.000 -0.067 0.000 0.823 41 A HN 0.834 nan 8.150 nan 0.000 0.442 42 S N -1.060 114.569 115.700 -0.119 0.000 2.380 42 S HA -0.256 4.214 4.470 0.000 0.000 0.229 42 S C 0.818 175.366 174.600 -0.086 0.000 1.050 42 S CA 1.649 59.782 58.200 -0.111 0.000 1.100 42 S CB -0.328 62.782 63.200 -0.150 0.000 0.984 42 S HN 0.594 nan 8.310 nan 0.000 0.434 43 Q N -0.298 119.401 119.800 -0.168 0.000 2.494 43 Q HA -0.137 4.204 4.340 0.000 0.000 0.272 43 Q C -0.532 175.556 176.000 0.148 0.000 1.145 43 Q CA 1.183 56.944 55.803 -0.070 0.000 0.943 43 Q CB -1.752 27.021 28.738 0.059 0.000 1.338 43 Q HN 0.623 nan 8.270 nan 0.000 0.492 44 K N -0.493 119.936 120.400 0.048 0.000 2.480 44 K HA 0.611 4.931 4.320 0.000 0.000 0.258 44 K C -0.191 176.590 176.600 0.302 0.000 0.990 44 K CA -1.196 55.244 56.287 0.255 0.000 0.857 44 K CB 1.274 33.840 32.500 0.110 0.000 1.384 44 K HN 0.011 nan 8.250 nan 0.000 0.446 45 M N 2.061 121.932 119.600 0.451 0.000 2.219 45 M HA 0.083 4.564 4.480 0.000 0.000 0.353 45 M C -0.847 175.554 176.300 0.168 0.000 1.304 45 M CA 0.936 56.501 55.300 0.441 0.000 1.115 45 M CB 0.311 33.224 32.600 0.521 0.000 1.664 45 M HN 0.375 nan 8.290 nan 0.000 0.459 46 E N 6.604 126.822 120.200 0.030 0.000 2.207 46 E HA 0.524 4.874 4.350 0.000 0.000 0.270 46 E C -2.522 173.983 176.600 -0.158 0.000 0.927 46 E CA -2.127 54.143 56.400 -0.217 0.000 0.799 46 E CB 1.203 30.789 29.700 -0.190 0.000 1.172 46 E HN 0.478 nan 8.360 nan 0.000 0.404 47 P HA 0.200 nan 4.420 nan 0.000 0.278 47 P C -0.245 176.968 177.300 -0.145 0.000 1.238 47 P CA -0.418 62.633 63.100 -0.082 0.000 0.794 47 P CB 1.059 32.696 31.700 -0.105 0.000 0.955 48 R N 0.575 120.979 120.500 -0.161 0.000 2.566 48 R HA 0.530 4.870 4.340 0.000 0.000 0.388 48 R C -0.221 175.949 176.300 -0.216 0.000 0.989 48 R CA -0.256 55.732 56.100 -0.186 0.000 1.164 48 R CB 0.750 30.928 30.300 -0.203 0.000 1.459 48 R HN 0.592 nan 8.270 nan 0.000 0.553 49 A N 1.030 123.659 122.820 -0.318 0.000 2.520 49 A HA 0.572 4.893 4.320 0.000 0.000 0.298 49 A C -2.161 175.126 177.584 -0.495 0.000 1.051 49 A CA -1.100 50.662 52.037 -0.460 0.000 0.690 49 A CB 1.852 20.377 19.000 -0.792 0.000 1.281 49 A HN -0.176 nan 8.150 nan 0.000 0.402 50 P HA -0.145 nan 4.420 nan 0.000 0.218 50 P C 1.252 178.504 177.300 -0.080 0.000 1.148 50 P CA 1.520 64.544 63.100 -0.127 0.000 0.822 50 P CB -0.146 31.551 31.700 -0.005 0.000 0.784 51 W N -0.854 120.452 121.300 0.010 0.000 2.800 51 W HA 0.132 4.793 4.660 0.000 0.000 0.249 51 W C 1.217 177.729 176.519 -0.012 0.000 1.294 51 W CA -0.281 57.061 57.345 -0.005 0.000 1.402 51 W CB -1.207 28.236 29.460 -0.027 0.000 1.126 51 W HN -0.138 nan 8.180 nan 0.000 0.652 52 I N 2.343 122.723 120.570 -0.317 0.000 3.427 52 I HA -0.098 4.072 4.170 0.000 0.000 0.288 52 I C 2.435 178.626 176.117 0.125 0.000 1.249 52 I CA 0.976 62.170 61.300 -0.177 0.000 1.421 52 I CB -0.465 37.323 38.000 -0.353 0.000 1.086 52 I HN 0.044 nan 8.210 nan 0.000 0.448 53 E N 0.336 120.624 120.200 0.146 0.000 2.512 53 E HA -0.190 4.160 4.350 0.000 0.000 0.195 53 E C 1.148 177.873 176.600 0.208 0.000 1.083 53 E CA 0.129 56.681 56.400 0.255 0.000 0.873 53 E CB -0.297 29.456 29.700 0.090 0.000 0.897 53 E HN 0.577 nan 8.360 nan 0.000 0.514 54 Q N 0.802 120.686 119.800 0.140 0.000 2.640 54 Q HA 0.065 4.405 4.340 0.000 0.000 0.389 54 Q C 0.097 176.125 176.000 0.047 0.000 1.012 54 Q CA -0.174 55.691 55.803 0.103 0.000 1.060 54 Q CB 0.468 29.269 28.738 0.105 0.000 1.332 54 Q HN 0.183 nan 8.270 nan 0.000 0.418 55 E N -0.400 119.824 120.200 0.039 0.000 2.399 55 E HA 0.223 4.573 4.350 0.000 0.000 0.206 55 E C 0.353 176.956 176.600 0.005 0.000 0.812 55 E CA 0.836 57.156 56.400 -0.134 0.000 1.138 55 E CB 1.381 30.686 29.700 -0.657 0.000 1.140 55 E HN 0.544 nan 8.360 nan 0.000 0.536 56 G N 1.998 110.887 108.800 0.149 0.000 2.650 56 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 56 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 56 G C -2.491 172.586 174.900 0.295 0.000 1.205 56 G CA -0.399 44.816 45.100 0.191 0.000 0.781 56 G HN -0.139 nan 8.290 nan 0.000 0.648 57 P HA 0.025 nan 4.420 nan 0.000 0.222 57 P C 1.425 178.879 177.300 0.256 0.000 1.147 57 P CA 1.416 64.708 63.100 0.320 0.000 0.790 57 P CB 0.303 32.126 31.700 0.205 0.000 0.780 58 E N -1.045 119.265 120.200 0.182 0.000 2.047 58 E HA -0.213 4.137 4.350 0.000 0.000 0.191 58 E C 1.956 178.626 176.600 0.118 0.000 0.987 58 E CA 1.050 57.529 56.400 0.132 0.000 0.799 58 E CB -1.069 28.695 29.700 0.106 0.000 0.752 58 E HN 0.192 nan 8.360 nan 0.000 0.449 59 Y N -0.700 119.580 120.300 -0.032 0.000 2.081 59 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 59 Y C 1.792 177.604 175.900 -0.148 0.000 1.163 59 Y CA 2.349 60.353 58.100 -0.160 0.000 1.135 59 Y CB -0.571 37.668 38.460 -0.369 0.000 0.970 59 Y HN 0.150 nan 8.280 nan 0.000 0.498 60 W N 0.331 121.775 121.300 0.240 0.000 2.363 60 W HA -0.153 4.507 4.660 0.000 0.000 0.296 60 W C 2.340 178.889 176.519 0.050 0.000 1.212 60 W CA 1.074 58.503 57.345 0.141 0.000 1.260 60 W CB -0.517 29.057 29.460 0.190 0.000 1.131 60 W HN 0.144 nan 8.180 nan 0.000 0.530 61 D N 0.053 120.602 120.400 0.249 0.000 2.117 61 D HA -0.239 4.401 4.640 0.000 0.000 0.197 61 D C 2.068 178.412 176.300 0.073 0.000 0.987 61 D CA 1.553 55.645 54.000 0.154 0.000 0.829 61 D CB -0.354 40.520 40.800 0.125 0.000 0.961 61 D HN 0.184 nan 8.370 nan 0.000 0.460 62 Q N -0.255 119.547 119.800 0.003 0.000 2.079 62 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 62 Q C 1.738 177.691 176.000 -0.078 0.000 0.974 62 Q CA 1.035 56.808 55.803 -0.049 0.000 0.840 62 Q CB 0.091 28.776 28.738 -0.088 0.000 0.898 62 Q HN 0.215 nan 8.270 nan 0.000 0.430 63 E N 0.016 120.125 120.200 -0.152 0.000 2.106 63 E HA -0.109 4.241 4.350 0.000 0.000 0.192 63 E C 2.053 178.679 176.600 0.043 0.000 0.984 63 E CA 1.445 57.781 56.400 -0.106 0.000 0.806 63 E CB -0.399 29.159 29.700 -0.237 0.000 0.750 63 E HN 0.369 nan 8.360 nan 0.000 0.458 64 T N 1.476 116.110 114.554 0.133 0.000 2.684 64 T HA -0.148 4.202 4.350 0.000 0.000 0.267 64 T C 1.945 176.677 174.700 0.052 0.000 1.036 64 T CA 1.245 63.450 62.100 0.174 0.000 1.148 64 T CB -0.084 68.921 68.868 0.229 0.000 0.863 64 T HN 0.151 nan 8.240 nan 0.000 0.436 65 R N 0.917 121.435 120.500 0.029 0.000 2.073 65 R HA -0.035 4.305 4.340 0.000 0.000 0.234 65 R C 2.461 178.727 176.300 -0.058 0.000 1.134 65 R CA 1.277 57.371 56.100 -0.011 0.000 0.952 65 R CB -0.381 29.916 30.300 -0.006 0.000 0.850 65 R HN 0.342 nan 8.270 nan 0.000 0.433 66 N N 0.452 119.117 118.700 -0.057 0.000 2.094 66 N HA -0.171 4.569 4.740 0.000 0.000 0.191 66 N C 1.712 177.175 175.510 -0.079 0.000 1.023 66 N CA 1.419 54.428 53.050 -0.068 0.000 0.857 66 N CB -0.140 38.311 38.487 -0.060 0.000 1.013 66 N HN 0.153 nan 8.380 nan 0.000 0.426 67 M N 1.008 120.531 119.600 -0.128 0.000 2.132 67 M HA -0.039 4.441 4.480 0.000 0.000 0.263 67 M C 1.805 177.862 176.300 -0.406 0.000 1.065 67 M CA 1.213 56.361 55.300 -0.254 0.000 1.122 67 M CB -0.777 31.448 32.600 -0.625 0.000 1.365 67 M HN 0.108 nan 8.290 nan 0.000 0.411 68 K N 0.171 120.353 120.400 -0.363 0.000 2.057 68 K HA -0.050 4.270 4.320 0.000 0.000 0.207 68 K C 2.135 178.609 176.600 -0.210 0.000 1.049 68 K CA 1.439 57.583 56.287 -0.239 0.000 0.931 68 K CB -0.280 32.175 32.500 -0.075 0.000 0.714 68 K HN 0.278 nan 8.250 nan 0.000 0.440 69 A N 0.951 123.672 122.820 -0.165 0.000 1.877 69 A HA -0.247 4.073 4.320 0.000 0.000 0.216 69 A C 1.966 179.423 177.584 -0.211 0.000 1.186 69 A CA 1.889 53.832 52.037 -0.156 0.000 0.620 69 A CB -0.857 18.070 19.000 -0.122 0.000 0.822 69 A HN 0.441 nan 8.150 nan 0.000 0.443 70 H N 0.654 119.530 119.070 -0.323 0.000 2.352 70 H HA -0.139 4.417 4.556 0.000 0.000 0.299 70 H C 2.472 177.446 175.328 -0.591 0.000 1.097 70 H CA 2.433 58.240 56.048 -0.402 0.000 1.311 70 H CB 0.021 29.564 29.762 -0.366 0.000 1.377 70 H HN 0.587 nan 8.280 nan 0.000 0.504 71 S N -0.174 115.100 115.700 -0.709 0.000 2.382 71 S HA -0.220 4.250 4.470 0.000 0.000 0.228 71 S C 2.043 176.412 174.600 -0.385 0.000 1.027 71 S CA 1.338 59.014 58.200 -0.872 0.000 0.991 71 S CB -0.275 62.402 63.200 -0.871 0.000 0.823 71 S HN 0.601 nan 8.310 nan 0.000 0.469 72 Q N 0.621 120.251 119.800 -0.282 0.000 2.079 72 Q HA -0.064 4.277 4.340 0.000 0.000 0.200 72 Q C 2.363 178.252 176.000 -0.185 0.000 0.974 72 Q CA 1.752 57.447 55.803 -0.180 0.000 0.840 72 Q CB -0.602 28.056 28.738 -0.134 0.000 0.898 72 Q HN 0.620 nan 8.270 nan 0.000 0.430 73 T N 1.312 115.720 114.554 -0.242 0.000 2.652 73 T HA -0.166 4.184 4.350 0.000 0.000 0.267 73 T C 1.191 175.762 174.700 -0.216 0.000 1.039 73 T CA 1.651 63.609 62.100 -0.237 0.000 1.153 73 T CB -0.381 68.297 68.868 -0.316 0.000 0.863 73 T HN 0.237 nan 8.240 nan 0.000 0.428 74 D N 0.405 120.651 120.400 -0.257 0.000 2.133 74 D HA -0.098 4.542 4.640 0.000 0.000 0.195 74 D C 2.270 178.522 176.300 -0.080 0.000 0.997 74 D CA 1.015 54.935 54.000 -0.134 0.000 0.840 74 D CB -0.310 40.464 40.800 -0.043 0.000 0.947 74 D HN 0.202 nan 8.370 nan 0.000 0.452 75 R N 0.960 121.405 120.500 -0.092 0.000 2.083 75 R HA -0.085 4.255 4.340 0.000 0.000 0.237 75 R C 1.960 178.219 176.300 -0.069 0.000 1.137 75 R CA 1.933 58.000 56.100 -0.054 0.000 0.951 75 R CB -0.656 29.610 30.300 -0.058 0.000 0.851 75 R HN 0.103 nan 8.270 nan 0.000 0.434 76 A N 0.447 123.209 122.820 -0.097 0.000 1.898 76 A HA -0.119 4.202 4.320 0.000 0.000 0.216 76 A C 1.837 179.335 177.584 -0.143 0.000 1.181 76 A CA 1.660 53.632 52.037 -0.108 0.000 0.620 76 A CB -0.606 18.329 19.000 -0.107 0.000 0.819 76 A HN 0.464 nan 8.150 nan 0.000 0.442 77 N N 0.052 118.660 118.700 -0.153 0.000 2.309 77 N HA -0.040 4.700 4.740 0.000 0.000 0.182 77 N C 1.542 176.908 175.510 -0.239 0.000 1.018 77 N CA 0.913 53.836 53.050 -0.212 0.000 0.876 77 N CB -0.435 37.943 38.487 -0.182 0.000 0.972 77 N HN 0.517 nan 8.380 nan 0.000 0.434 78 L N -0.130 121.015 121.223 -0.129 0.000 2.056 78 L HA -0.043 4.297 4.340 0.000 0.000 0.207 78 L C 2.378 179.177 176.870 -0.118 0.000 1.078 78 L CA 1.263 56.063 54.840 -0.067 0.000 0.749 78 L CB -0.759 41.324 42.059 0.039 0.000 0.901 78 L HN 0.190 nan 8.230 nan 0.000 0.433 79 G N -0.919 107.808 108.800 -0.120 0.000 2.421 79 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 79 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 79 G C 1.575 176.349 174.900 -0.209 0.000 1.171 79 G CA 1.232 46.258 45.100 -0.124 0.000 0.775 79 G HN 0.239 nan 8.290 nan 0.000 0.543 80 T N 1.441 115.813 114.554 -0.302 0.000 2.652 80 T HA -0.083 4.267 4.350 0.000 0.000 0.267 80 T C 2.420 176.714 174.700 -0.676 0.000 1.039 80 T CA 1.149 62.944 62.100 -0.507 0.000 1.153 80 T CB -0.291 68.232 68.868 -0.575 0.000 0.863 80 T HN 0.131 nan 8.240 nan 0.000 0.428 81 L N 0.423 121.271 121.223 -0.625 0.000 2.131 81 L HA -0.058 4.282 4.340 0.000 0.000 0.210 81 L C 2.811 179.532 176.870 -0.249 0.000 1.092 81 L CA 1.201 55.687 54.840 -0.589 0.000 0.759 81 L CB -0.526 40.918 42.059 -1.025 0.000 0.903 81 L HN 0.199 nan 8.230 nan 0.000 0.435 82 R N 0.407 120.781 120.500 -0.210 0.000 2.105 82 R HA -0.156 4.184 4.340 0.000 0.000 0.239 82 R C 2.240 178.519 176.300 -0.035 0.000 1.135 82 R CA 1.595 57.639 56.100 -0.093 0.000 0.967 82 R CB -0.406 29.842 30.300 -0.086 0.000 0.861 82 R HN 0.370 nan 8.270 nan 0.000 0.442 83 G N -0.531 108.216 108.800 -0.088 0.000 2.404 83 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 83 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 83 G C 0.937 175.882 174.900 0.075 0.000 1.174 83 G CA 0.431 45.517 45.100 -0.023 0.000 0.780 83 G HN 0.273 nan 8.290 nan 0.000 0.537 84 Y N -0.099 120.094 120.300 -0.179 0.000 2.224 84 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 84 Y C 2.083 177.775 175.900 -0.345 0.000 1.146 84 Y CA 0.080 57.998 58.100 -0.303 0.000 1.182 84 Y CB -0.686 37.495 38.460 -0.466 0.000 0.983 84 Y HN 0.310 nan 8.280 nan 0.000 0.524 85 Y N -0.035 120.324 120.300 0.099 0.000 2.468 85 Y HA 0.143 4.693 4.550 0.000 0.000 0.268 85 Y C 0.431 176.362 175.900 0.053 0.000 1.177 85 Y CA -0.525 57.621 58.100 0.077 0.000 1.265 85 Y CB -0.453 38.068 38.460 0.102 0.000 1.103 85 Y HN 0.075 nan 8.280 nan 0.000 0.522 86 N N 1.469 120.255 118.700 0.142 0.000 2.725 86 N HA -0.227 4.513 4.740 0.000 0.000 0.251 86 N C -0.674 174.896 175.510 0.100 0.000 1.031 86 N CA 0.770 53.876 53.050 0.094 0.000 0.720 86 N CB -1.269 37.264 38.487 0.076 0.000 0.930 86 N HN 0.548 nan 8.380 nan 0.000 0.543 87 Q N -0.072 119.786 119.800 0.097 0.000 2.205 87 Q HA 0.497 4.837 4.340 0.000 0.000 0.249 87 Q C 0.600 176.643 176.000 0.071 0.000 0.948 87 Q CA -0.666 55.191 55.803 0.089 0.000 0.895 87 Q CB 1.123 29.895 28.738 0.057 0.000 1.249 87 Q HN 0.395 nan 8.270 nan 0.000 0.458 88 S N 0.250 116.005 115.700 0.091 0.000 2.624 88 S HA 0.024 4.494 4.470 0.000 0.000 0.263 88 S C 0.807 175.460 174.600 0.089 0.000 1.287 88 S CA -0.512 57.734 58.200 0.077 0.000 0.990 88 S CB 0.836 64.078 63.200 0.070 0.000 0.950 88 S HN 0.821 nan 8.310 nan 0.000 0.561 89 E N 0.154 120.394 120.200 0.067 0.000 2.385 89 E HA -0.048 4.302 4.350 0.000 0.000 0.194 89 E C -0.666 175.979 176.600 0.075 0.000 1.013 89 E CA 0.508 56.949 56.400 0.068 0.000 0.866 89 E CB -0.446 29.280 29.700 0.043 0.000 0.832 89 E HN 0.616 nan 8.360 nan 0.000 0.500 90 D N 1.481 121.920 120.400 0.065 0.000 2.896 90 D HA 0.429 5.069 4.640 0.000 0.000 0.240 90 D C -0.295 176.035 176.300 0.049 0.000 1.193 90 D CA 0.225 54.254 54.000 0.049 0.000 0.983 90 D CB 0.345 41.166 40.800 0.034 0.000 1.074 90 D HN 0.264 nan 8.370 nan 0.000 0.496 91 G N -0.942 107.899 108.800 0.068 0.000 2.733 91 G HA2 0.311 4.271 3.960 0.000 0.000 0.297 91 G HA3 0.311 4.271 3.960 0.000 0.000 0.297 91 G C -1.044 173.853 174.900 -0.005 0.000 1.452 91 G CA -0.658 44.452 45.100 0.017 0.000 0.940 91 G HN 0.022 nan 8.290 nan 0.000 0.547 92 S N 0.538 116.151 115.700 -0.144 0.000 2.537 92 S HA 0.663 5.133 4.470 0.000 0.000 0.275 92 S C -0.299 174.060 174.600 -0.402 0.000 1.272 92 S CA -0.582 57.537 58.200 -0.135 0.000 1.050 92 S CB 0.312 63.459 63.200 -0.087 0.000 0.961 92 S HN 0.535 nan 8.310 nan 0.000 0.496 93 H N 1.662 120.727 119.070 -0.007 0.000 2.865 93 H HA 0.438 4.994 4.556 0.000 0.000 0.372 93 H C -0.809 174.509 175.328 -0.016 0.000 1.173 93 H CA -0.626 55.386 56.048 -0.060 0.000 1.147 93 H CB 2.030 31.790 29.762 -0.002 0.000 1.805 93 H HN 0.500 nan 8.280 nan 0.000 0.553 94 T N 2.682 117.255 114.554 0.031 0.000 2.841 94 T HA 0.440 4.790 4.350 0.000 0.000 0.285 94 T C 0.336 175.123 174.700 0.145 0.000 0.991 94 T CA -0.544 61.599 62.100 0.071 0.000 0.966 94 T CB 0.918 69.792 68.868 0.010 0.000 0.962 94 T HN 0.283 nan 8.240 nan 0.000 0.438 95 I N 3.081 123.788 120.570 0.228 0.000 2.377 95 I HA 0.407 4.577 4.170 0.000 0.000 0.293 95 I C -0.023 176.261 176.117 0.278 0.000 0.987 95 I CA -0.686 60.773 61.300 0.264 0.000 1.185 95 I CB 1.733 39.870 38.000 0.228 0.000 1.341 95 I HN 0.439 nan 8.210 nan 0.000 0.455 96 Q N 6.207 126.179 119.800 0.287 0.000 2.375 96 Q HA 0.715 5.055 4.340 0.000 0.000 0.271 96 Q C -1.286 174.944 176.000 0.382 0.000 1.074 96 Q CA -0.650 55.350 55.803 0.329 0.000 0.808 96 Q CB 3.467 32.365 28.738 0.266 0.000 1.327 96 Q HN 0.510 nan 8.270 nan 0.000 0.441 97 I N 2.213 123.069 120.570 0.477 0.000 2.656 97 I HA 0.440 4.611 4.170 0.000 0.000 0.292 97 I C -1.189 175.241 176.117 0.521 0.000 1.144 97 I CA -0.796 60.812 61.300 0.514 0.000 1.038 97 I CB 2.122 40.454 38.000 0.554 0.000 1.244 97 I HN 0.459 nan 8.210 nan 0.000 0.420 98 M N 7.800 127.632 119.600 0.386 0.000 2.326 98 M HA 0.514 4.994 4.480 0.000 0.000 0.306 98 M C -2.013 174.464 176.300 0.294 0.000 1.054 98 M CA -0.439 54.946 55.300 0.142 0.000 0.922 98 M CB 1.820 34.436 32.600 0.027 0.000 1.632 98 M HN 0.580 nan 8.290 nan 0.000 0.436 99 Y N 1.648 122.095 120.300 0.244 0.000 2.644 99 Y HA 0.953 5.503 4.550 0.000 0.000 0.338 99 Y C -0.437 175.663 175.900 0.335 0.000 1.119 99 Y CA -0.532 57.766 58.100 0.330 0.000 1.060 99 Y CB 0.987 39.694 38.460 0.413 0.000 1.294 99 Y HN 0.988 nan 8.280 nan 0.000 0.472 100 G N -0.809 108.421 108.800 0.717 0.000 2.356 100 G HA2 0.459 4.419 3.960 0.000 0.000 0.288 100 G HA3 0.459 4.419 3.960 0.000 0.000 0.288 100 G C -1.620 173.572 174.900 0.487 0.000 1.302 100 G CA -0.480 44.969 45.100 0.582 0.000 0.887 100 G HN 1.718 nan 8.290 nan 0.000 0.521 101 c N -0.916 117.907 118.600 0.371 0.000 2.994 101 c HA 0.896 5.466 4.570 0.000 0.000 0.305 101 c C -1.229 172.968 174.090 0.177 0.000 1.251 101 c CA -1.258 55.236 56.329 0.275 0.000 1.478 101 c CB 1.628 44.311 42.510 0.288 0.000 1.922 101 c HN 0.786 nan 8.230 nan 0.000 0.472 102 D N 0.990 121.403 120.400 0.023 0.000 2.198 102 D HA 0.676 5.316 4.640 0.000 0.000 0.247 102 D C -0.113 176.126 176.300 -0.100 0.000 1.010 102 D CA -0.140 53.855 54.000 -0.009 0.000 0.880 102 D CB 2.038 42.827 40.800 -0.019 0.000 1.209 102 D HN 0.954 nan 8.370 nan 0.000 0.451 103 V N -1.810 118.099 119.914 -0.009 0.000 2.914 103 V HA 0.949 5.069 4.120 0.000 0.000 0.314 103 V C 0.507 176.601 176.094 0.000 0.000 1.084 103 V CA -0.844 61.455 62.300 -0.002 0.000 0.963 103 V CB 1.550 33.408 31.823 0.059 0.000 1.025 103 V HN 0.510 nan 8.190 nan 0.000 0.432 104 G N 1.443 110.237 108.800 -0.010 0.000 2.563 104 G HA2 0.529 4.489 3.960 0.000 0.000 0.283 104 G HA3 0.529 4.489 3.960 0.000 0.000 0.283 104 G C -1.645 173.264 174.900 0.015 0.000 1.309 104 G CA -1.016 44.075 45.100 -0.016 0.000 1.022 104 G HN 0.645 nan 8.290 nan 0.000 0.501 105 P HA -0.068 nan 4.420 nan 0.000 0.216 105 P C 0.674 177.994 177.300 0.033 0.000 1.150 105 P CA 1.157 64.265 63.100 0.013 0.000 0.843 105 P CB 0.220 31.915 31.700 -0.009 0.000 0.787 106 D N -1.904 118.508 120.400 0.021 0.000 2.370 106 D HA 0.205 4.845 4.640 0.000 0.000 0.230 106 D C 1.367 177.679 176.300 0.021 0.000 1.143 106 D CA 0.447 54.458 54.000 0.018 0.000 0.834 106 D CB -0.631 40.175 40.800 0.010 0.000 0.944 106 D HN 0.105 nan 8.370 nan 0.000 0.504 107 G N 1.670 110.491 108.800 0.036 0.000 2.168 107 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 107 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 107 G C 0.534 175.457 174.900 0.038 0.000 0.997 107 G CA -0.020 45.100 45.100 0.033 0.000 0.708 107 G HN 0.350 nan 8.290 nan 0.000 0.520 108 R N -0.099 120.425 120.500 0.039 0.000 2.410 108 R HA 0.485 4.825 4.340 0.000 0.000 0.288 108 R C 0.019 176.369 176.300 0.082 0.000 1.051 108 R CA -0.960 55.176 56.100 0.060 0.000 1.021 108 R CB 0.293 30.619 30.300 0.042 0.000 1.032 108 R HN 0.229 nan 8.270 nan 0.000 0.481 109 F N 5.061 124.998 119.950 -0.020 0.000 2.578 109 F HA 0.017 4.544 4.527 0.000 0.000 0.381 109 F C 0.391 176.177 175.800 -0.024 0.000 1.069 109 F CA 0.376 58.361 58.000 -0.024 0.000 1.231 109 F CB 0.544 39.519 39.000 -0.042 0.000 1.086 109 F HN 0.540 nan 8.300 nan 0.000 0.564 110 L N 5.266 126.037 121.223 -0.754 0.000 2.433 110 L HA 0.291 4.631 4.340 0.000 0.000 0.200 110 L C 0.217 176.587 176.870 -0.833 0.000 1.059 110 L CA -0.046 54.460 54.840 -0.556 0.000 0.835 110 L CB -0.056 41.821 42.059 -0.303 0.000 1.076 110 L HN 0.613 nan 8.230 nan 0.000 0.481 111 R N -0.609 119.157 120.500 -1.223 0.000 2.690 111 R HA 0.635 4.975 4.340 0.000 0.000 0.269 111 R C -1.096 174.797 176.300 -0.678 0.000 1.037 111 R CA -0.705 54.890 56.100 -0.841 0.000 0.877 111 R CB 1.316 31.321 30.300 -0.491 0.000 1.255 111 R HN -0.086 nan 8.270 nan 0.000 0.467 112 G N 0.636 109.241 108.800 -0.324 0.000 2.574 112 G HA2 0.722 4.682 3.960 0.000 0.000 0.299 112 G HA3 0.722 4.682 3.960 0.000 0.000 0.299 112 G C -1.876 172.788 174.900 -0.393 0.000 1.298 112 G CA -0.692 44.374 45.100 -0.055 0.000 0.952 112 G HN 0.381 nan 8.290 nan 0.000 0.477 113 Y N -0.541 119.877 120.300 0.197 0.000 2.534 113 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 113 Y C 0.003 176.065 175.900 0.271 0.000 1.031 113 Y CA -1.074 57.141 58.100 0.192 0.000 1.022 113 Y CB 3.108 41.671 38.460 0.172 0.000 1.292 113 Y HN 0.656 nan 8.280 nan 0.000 0.459 114 R N 1.893 122.653 120.500 0.433 0.000 2.658 114 R HA 0.446 4.787 4.340 0.000 0.000 0.287 114 R C -2.248 174.322 176.300 0.450 0.000 1.209 114 R CA -0.639 55.732 56.100 0.453 0.000 1.046 114 R CB 0.997 31.515 30.300 0.363 0.000 1.247 114 R HN 0.809 nan 8.270 nan 0.000 0.405 115 Q N 2.275 122.344 119.800 0.449 0.000 2.315 115 Q HA 0.480 4.820 4.340 0.000 0.000 0.273 115 Q C -1.426 174.822 176.000 0.413 0.000 1.053 115 Q CA -1.060 54.989 55.803 0.411 0.000 0.817 115 Q CB 2.970 31.907 28.738 0.332 0.000 1.326 115 Q HN 0.522 nan 8.270 nan 0.000 0.423 116 D N 0.755 121.404 120.400 0.415 0.000 2.457 116 D HA 0.754 5.395 4.640 0.000 0.000 0.240 116 D C -1.316 175.218 176.300 0.390 0.000 1.041 116 D CA -0.412 53.833 54.000 0.408 0.000 0.861 116 D CB 1.947 43.017 40.800 0.450 0.000 1.394 116 D HN 0.555 nan 8.370 nan 0.000 0.473 117 A N 1.337 124.367 122.820 0.350 0.000 2.475 117 A HA 0.621 4.941 4.320 0.000 0.000 0.301 117 A C -1.909 175.867 177.584 0.319 0.000 1.059 117 A CA -0.694 51.539 52.037 0.326 0.000 0.710 117 A CB 1.156 20.307 19.000 0.252 0.000 1.288 117 A HN 0.492 nan 8.150 nan 0.000 0.408 118 Y N 1.237 121.617 120.300 0.134 0.000 2.350 118 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 118 Y C -0.165 175.757 175.900 0.037 0.000 0.961 118 Y CA -0.804 57.317 58.100 0.035 0.000 1.100 118 Y CB 1.209 39.630 38.460 -0.065 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.431 124.577 120.400 -0.422 0.000 2.751 119 D HA -0.184 4.456 4.640 0.000 0.000 0.233 119 D C 1.121 177.343 176.300 -0.130 0.000 1.149 119 D CA 2.015 55.802 54.000 -0.356 0.000 0.682 119 D CB -1.159 39.319 40.800 -0.536 0.000 1.068 119 D HN 1.252 nan 8.370 nan 0.000 0.429 120 G N -0.388 108.393 108.800 -0.030 0.000 2.157 120 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 120 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 120 G C 0.206 175.137 174.900 0.051 0.000 0.979 120 G CA 0.880 45.991 45.100 0.018 0.000 0.650 120 G HN 0.794 nan 8.290 nan 0.000 0.529 121 K N -0.040 120.408 120.400 0.079 0.000 2.435 121 K HA 0.604 4.924 4.320 0.000 0.000 0.251 121 K C -1.251 175.461 176.600 0.188 0.000 0.954 121 K CA -1.026 55.329 56.287 0.113 0.000 0.820 121 K CB 1.724 34.276 32.500 0.087 0.000 1.292 121 K HN -0.127 nan 8.250 nan 0.000 0.436 122 D N 1.750 122.259 120.400 0.182 0.000 2.533 122 D HA -0.053 4.587 4.640 0.000 0.000 0.236 122 D C -0.127 176.344 176.300 0.285 0.000 1.137 122 D CA 0.431 54.563 54.000 0.219 0.000 0.867 122 D CB 0.277 41.178 40.800 0.168 0.000 1.170 122 D HN 0.565 nan 8.370 nan 0.000 0.474 123 Y N 2.850 123.261 120.300 0.184 0.000 2.624 123 Y HA 0.395 4.946 4.550 0.000 0.000 0.260 123 Y C 0.160 176.134 175.900 0.123 0.000 1.090 123 Y CA 0.128 58.331 58.100 0.172 0.000 1.347 123 Y CB 0.513 39.084 38.460 0.184 0.000 1.349 123 Y HN 0.423 nan 8.280 nan 0.000 0.502 124 I N 0.678 121.312 120.570 0.108 0.000 2.802 124 I HA 0.665 4.835 4.170 0.000 0.000 0.298 124 I C -1.843 174.471 176.117 0.328 0.000 1.176 124 I CA -1.079 60.255 61.300 0.055 0.000 1.025 124 I CB 2.106 39.973 38.000 -0.223 0.000 1.243 124 I HN 0.204 nan 8.210 nan 0.000 0.424 125 A N 6.238 129.309 122.820 0.418 0.000 2.427 125 A HA 0.617 4.937 4.320 0.000 0.000 0.298 125 A C -1.622 176.275 177.584 0.522 0.000 1.036 125 A CA -0.511 51.805 52.037 0.465 0.000 0.701 125 A CB 1.559 20.741 19.000 0.304 0.000 1.250 125 A HN 0.637 nan 8.150 nan 0.000 0.412 126 L N 2.574 124.023 121.223 0.378 0.000 2.462 126 L HA 0.218 4.558 4.340 0.000 0.000 0.272 126 L C 0.230 177.065 176.870 -0.058 0.000 1.166 126 L CA 0.151 54.873 54.840 -0.196 0.000 0.880 126 L CB -0.035 41.838 42.059 -0.310 0.000 1.142 126 L HN 0.733 nan 8.230 nan 0.000 0.473 127 N N 2.850 121.472 118.700 -0.130 0.000 2.317 127 N HA -0.038 4.702 4.740 0.000 0.000 0.245 127 N C 0.716 176.179 175.510 -0.078 0.000 1.294 127 N CA -0.227 52.793 53.050 -0.050 0.000 0.924 127 N CB 0.457 38.918 38.487 -0.043 0.000 1.186 127 N HN 0.635 nan 8.380 nan 0.000 0.495 128 E N 0.432 120.603 120.200 -0.048 0.000 2.204 128 E HA -0.171 4.179 4.350 0.000 0.000 0.194 128 E C 0.571 177.128 176.600 -0.073 0.000 0.989 128 E CA 1.228 57.583 56.400 -0.074 0.000 0.824 128 E CB -0.111 29.561 29.700 -0.047 0.000 0.756 128 E HN 0.594 nan 8.360 nan 0.000 0.477 129 D N 0.012 120.372 120.400 -0.067 0.000 2.348 129 D HA -0.157 4.484 4.640 0.000 0.000 0.216 129 D C 0.949 177.197 176.300 -0.087 0.000 0.970 129 D CA 0.505 54.469 54.000 -0.060 0.000 0.889 129 D CB -0.327 40.444 40.800 -0.050 0.000 0.912 129 D HN 0.373 nan 8.370 nan 0.000 0.524 130 L N -1.678 119.464 121.223 -0.134 0.000 4.232 130 L HA -0.278 4.062 4.340 0.000 0.000 0.415 130 L C 0.508 177.248 176.870 -0.216 0.000 1.168 130 L CA 0.588 55.318 54.840 -0.184 0.000 0.966 130 L CB -1.854 40.138 42.059 -0.112 0.000 2.052 130 L HN 0.192 nan 8.230 nan 0.000 0.887 131 R N -1.100 119.277 120.500 -0.204 0.000 2.590 131 R HA 0.394 4.734 4.340 0.000 0.000 0.410 131 R C 0.113 176.316 176.300 -0.162 0.000 1.010 131 R CA 0.370 56.379 56.100 -0.152 0.000 1.155 131 R CB 1.494 31.748 30.300 -0.077 0.000 1.455 131 R HN 0.196 nan 8.270 nan 0.000 0.567 132 S N -0.510 115.013 115.700 -0.296 0.000 2.547 132 S HA 0.547 5.017 4.470 0.000 0.000 0.270 132 S C -2.023 172.378 174.600 -0.332 0.000 1.150 132 S CA -0.656 57.431 58.200 -0.189 0.000 0.850 132 S CB 0.924 64.083 63.200 -0.067 0.000 1.118 132 S HN 0.251 nan 8.310 nan 0.000 0.461 133 W N 1.036 122.386 121.300 0.083 0.000 2.761 133 W HA 0.589 5.249 4.660 0.000 0.000 0.340 133 W C -0.433 176.118 176.519 0.054 0.000 1.072 133 W CA -0.571 56.831 57.345 0.096 0.000 1.215 133 W CB 2.283 31.818 29.460 0.124 0.000 1.420 133 W HN 0.464 nan 8.180 nan 0.000 0.519 134 T N 2.388 117.145 114.554 0.339 0.000 2.815 134 T HA 0.608 4.959 4.350 0.000 0.000 0.289 134 T C -0.483 174.295 174.700 0.128 0.000 1.000 134 T CA -0.478 61.731 62.100 0.182 0.000 0.958 134 T CB 0.879 69.833 68.868 0.143 0.000 0.944 134 T HN 0.467 nan 8.240 nan 0.000 0.442 135 A N 2.137 124.974 122.820 0.029 0.000 2.274 135 A HA 0.748 5.068 4.320 0.000 0.000 0.309 135 A C 1.376 178.924 177.584 -0.061 0.000 1.226 135 A CA -0.527 51.450 52.037 -0.100 0.000 0.853 135 A CB 0.492 19.384 19.000 -0.180 0.000 1.146 135 A HN 0.971 nan 8.150 nan 0.000 0.518 136 A N 2.192 124.973 122.820 -0.064 0.000 2.015 136 A HA 0.259 4.579 4.320 0.000 0.000 0.219 136 A C 0.697 178.296 177.584 0.025 0.000 1.163 136 A CA 1.859 53.906 52.037 0.018 0.000 0.646 136 A CB -0.435 18.613 19.000 0.080 0.000 0.806 136 A HN 1.012 nan 8.150 nan 0.000 0.448 137 D N -4.963 115.427 120.400 -0.017 0.000 2.713 137 D HA 0.265 4.905 4.640 0.000 0.000 0.306 137 D C 0.462 176.723 176.300 -0.066 0.000 1.299 137 D CA -0.618 53.389 54.000 0.011 0.000 0.823 137 D CB -0.253 40.622 40.800 0.125 0.000 1.353 137 D HN -0.103 nan 8.370 nan 0.000 0.447 138 M N 0.007 119.571 119.600 -0.060 0.000 2.149 138 M HA -0.107 4.373 4.480 0.000 0.000 0.261 138 M C 1.942 178.106 176.300 -0.225 0.000 1.064 138 M CA 2.302 57.526 55.300 -0.127 0.000 1.102 138 M CB -0.426 32.111 32.600 -0.104 0.000 1.369 138 M HN 0.626 nan 8.290 nan 0.000 0.408 139 A N 0.125 122.799 122.820 -0.244 0.000 1.898 139 A HA -0.020 4.300 4.320 0.000 0.000 0.216 139 A C 2.309 179.733 177.584 -0.267 0.000 1.181 139 A CA 1.765 53.580 52.037 -0.371 0.000 0.620 139 A CB -0.846 17.818 19.000 -0.560 0.000 0.819 139 A HN 0.502 nan 8.150 nan 0.000 0.442 140 A N -0.889 121.752 122.820 -0.299 0.000 2.067 140 A HA -0.156 4.164 4.320 0.000 0.000 0.219 140 A C 2.104 179.410 177.584 -0.464 0.000 1.158 140 A CA 1.599 53.232 52.037 -0.674 0.000 0.661 140 A CB -0.490 17.981 19.000 -0.882 0.000 0.801 140 A HN 0.676 nan 8.150 nan 0.000 0.452 141 Q N -0.175 119.434 119.800 -0.319 0.000 2.167 141 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 141 Q C 1.759 177.591 176.000 -0.281 0.000 0.970 141 Q CA 1.479 57.130 55.803 -0.253 0.000 0.855 141 Q CB -0.281 28.348 28.738 -0.181 0.000 0.911 141 Q HN 0.744 nan 8.270 nan 0.000 0.438 142 I N 0.003 120.368 120.570 -0.343 0.000 2.179 142 I HA -0.273 3.898 4.170 0.000 0.000 0.242 142 I C 2.207 178.135 176.117 -0.314 0.000 1.088 142 I CA 1.435 62.525 61.300 -0.350 0.000 1.357 142 I CB -0.490 37.163 38.000 -0.579 0.000 1.051 142 I HN 0.196 nan 8.210 nan 0.000 0.409 143 T N 0.571 114.897 114.554 -0.379 0.000 2.708 143 T HA -0.226 4.124 4.350 0.000 0.000 0.266 143 T C 1.935 176.153 174.700 -0.803 0.000 1.037 143 T CA 1.556 63.269 62.100 -0.644 0.000 1.146 143 T CB -0.210 68.198 68.868 -0.766 0.000 0.865 143 T HN 0.292 nan 8.240 nan 0.000 0.435 144 K N 0.748 120.785 120.400 -0.605 0.000 2.032 144 K HA -0.145 4.175 4.320 0.000 0.000 0.209 144 K C 2.537 179.019 176.600 -0.197 0.000 1.048 144 K CA 1.092 57.134 56.287 -0.408 0.000 0.927 144 K CB 0.017 32.381 32.500 -0.227 0.000 0.712 144 K HN 0.044 nan 8.250 nan 0.000 0.441 145 R N 1.187 121.582 120.500 -0.175 0.000 2.073 145 R HA -0.158 4.183 4.340 0.000 0.000 0.234 145 R C 2.334 178.600 176.300 -0.057 0.000 1.134 145 R CA 2.086 58.131 56.100 -0.092 0.000 0.952 145 R CB -0.490 29.747 30.300 -0.104 0.000 0.850 145 R HN 0.488 nan 8.270 nan 0.000 0.433 146 K N -0.836 119.515 120.400 -0.081 0.000 2.097 146 K HA -0.136 4.184 4.320 0.000 0.000 0.205 146 K C 1.917 178.605 176.600 0.147 0.000 1.050 146 K CA 1.255 57.548 56.287 0.009 0.000 0.938 146 K CB -0.386 32.120 32.500 0.010 0.000 0.718 146 K HN 0.051 nan 8.250 nan 0.000 0.442 147 W N 2.417 123.610 121.300 -0.177 0.000 2.363 147 W HA -0.021 4.639 4.660 0.000 0.000 0.296 147 W C 1.862 178.350 176.519 -0.052 0.000 1.212 147 W CA 0.825 58.058 57.345 -0.187 0.000 1.260 147 W CB -0.586 28.574 29.460 -0.501 0.000 1.131 147 W HN 0.260 nan 8.180 nan 0.000 0.530 148 E N -0.465 119.848 120.200 0.188 0.000 2.153 148 E HA -0.132 4.218 4.350 0.000 0.000 0.194 148 E C 2.205 178.769 176.600 -0.060 0.000 0.988 148 E CA 1.323 57.805 56.400 0.137 0.000 0.811 148 E CB -0.307 29.468 29.700 0.124 0.000 0.746 148 E HN 0.155 nan 8.360 nan 0.000 0.466 149 A N 0.809 123.587 122.820 -0.069 0.000 2.072 149 A HA -0.032 4.289 4.320 0.000 0.000 0.216 149 A C 2.014 179.451 177.584 -0.246 0.000 1.156 149 A CA 0.781 52.727 52.037 -0.152 0.000 0.701 149 A CB 0.137 19.099 19.000 -0.063 0.000 0.816 149 A HN 0.194 nan 8.150 nan 0.000 0.458 150 V N -5.146 114.669 119.914 -0.165 0.000 3.121 150 V HA 0.277 4.397 4.120 0.000 0.000 0.344 150 V C 0.254 176.325 176.094 -0.037 0.000 1.390 150 V CA -0.242 61.996 62.300 -0.103 0.000 1.177 150 V CB -1.668 30.144 31.823 -0.019 0.000 1.163 150 V HN 0.551 nan 8.190 nan 0.000 0.484 151 H N 0.232 119.347 119.070 0.076 0.000 2.604 151 H HA -0.229 4.327 4.556 0.000 0.000 0.321 151 H C 1.615 176.986 175.328 0.072 0.000 1.132 151 H CA 0.809 56.907 56.048 0.082 0.000 1.129 151 H CB -1.336 28.449 29.762 0.038 0.000 1.526 151 H HN 0.761 nan 8.280 nan 0.000 0.415 152 A N 0.554 123.474 122.820 0.167 0.000 1.930 152 A HA 0.085 4.405 4.320 0.000 0.000 0.217 152 A C 2.500 180.221 177.584 0.229 0.000 1.175 152 A CA 1.616 53.696 52.037 0.071 0.000 0.627 152 A CB -0.370 18.483 19.000 -0.245 0.000 0.815 152 A HN 0.641 nan 8.150 nan 0.000 0.443 153 A N -0.137 122.909 122.820 0.376 0.000 1.908 153 A HA -0.213 4.108 4.320 0.000 0.000 0.218 153 A C 2.002 179.576 177.584 -0.016 0.000 1.181 153 A CA 1.909 53.962 52.037 0.027 0.000 0.627 153 A CB -0.561 18.303 19.000 -0.226 0.000 0.818 153 A HN 0.669 nan 8.150 nan 0.000 0.445 154 E N -0.526 119.701 120.200 0.045 0.000 2.077 154 E HA -0.259 4.091 4.350 0.000 0.000 0.193 154 E C 2.190 178.781 176.600 -0.015 0.000 0.989 154 E CA 1.441 57.841 56.400 0.000 0.000 0.800 154 E CB -0.162 29.544 29.700 0.010 0.000 0.746 154 E HN 0.755 nan 8.360 nan 0.000 0.452 155 Q N -0.342 119.460 119.800 0.003 0.000 2.050 155 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 155 Q C 2.330 178.321 176.000 -0.015 0.000 0.980 155 Q CA 1.204 56.995 55.803 -0.020 0.000 0.840 155 Q CB 0.030 28.740 28.738 -0.047 0.000 0.898 155 Q HN 0.118 nan 8.270 nan 0.000 0.424 156 R N 0.339 120.831 120.500 -0.014 0.000 2.091 156 R HA -0.140 4.200 4.340 0.000 0.000 0.238 156 R C 2.126 178.440 176.300 0.022 0.000 1.136 156 R CA 1.426 57.531 56.100 0.009 0.000 0.959 156 R CB -0.706 29.601 30.300 0.011 0.000 0.856 156 R HN 0.287 nan 8.270 nan 0.000 0.437 157 R N 0.659 121.132 120.500 -0.045 0.000 2.091 157 R HA -0.091 4.249 4.340 0.000 0.000 0.238 157 R C 2.056 178.282 176.300 -0.124 0.000 1.136 157 R CA 1.464 57.505 56.100 -0.098 0.000 0.959 157 R CB -0.170 30.058 30.300 -0.120 0.000 0.856 157 R HN 0.012 nan 8.270 nan 0.000 0.437 158 V N 0.487 120.356 119.914 -0.076 0.000 2.343 158 V HA -0.252 3.869 4.120 0.000 0.000 0.247 158 V C 2.021 178.087 176.094 -0.046 0.000 1.051 158 V CA 1.909 64.163 62.300 -0.076 0.000 1.036 158 V CB -0.761 31.035 31.823 -0.044 0.000 0.654 158 V HN 0.436 nan 8.190 nan 0.000 0.451 159 Y N 0.778 121.017 120.300 -0.102 0.000 2.114 159 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 159 Y C 2.140 178.012 175.900 -0.047 0.000 1.143 159 Y CA 1.709 59.761 58.100 -0.079 0.000 1.135 159 Y CB -0.394 37.999 38.460 -0.112 0.000 0.980 159 Y HN 0.167 nan 8.280 nan 0.000 0.499 160 L N 0.033 121.097 121.223 -0.265 0.000 2.141 160 L HA -0.146 4.194 4.340 0.000 0.000 0.209 160 L C 2.116 178.820 176.870 -0.278 0.000 1.094 160 L CA 1.642 56.331 54.840 -0.252 0.000 0.763 160 L CB -0.420 41.654 42.059 0.026 0.000 0.908 160 L HN 0.280 nan 8.230 nan 0.000 0.437 161 E N -0.559 119.362 120.200 -0.465 0.000 2.340 161 E HA 0.024 4.374 4.350 0.000 0.000 0.194 161 E C 1.729 178.123 176.600 -0.343 0.000 0.996 161 E CA 0.473 56.461 56.400 -0.686 0.000 0.869 161 E CB 0.235 29.484 29.700 -0.752 0.000 0.835 161 E HN 0.504 nan 8.360 nan 0.000 0.493 162 G N 0.880 109.527 108.800 -0.255 0.000 2.766 162 G HA2 -0.051 3.909 3.960 0.000 0.000 0.206 162 G HA3 -0.051 3.909 3.960 0.000 0.000 0.206 162 G C 1.230 176.044 174.900 -0.144 0.000 2.072 162 G CA -0.245 44.758 45.100 -0.161 0.000 0.798 162 G HN -0.095 nan 8.290 nan 0.000 0.703 163 R N -0.241 120.191 120.500 -0.114 0.000 2.117 163 R HA -0.124 4.217 4.340 0.000 0.000 0.243 163 R C 2.507 178.736 176.300 -0.118 0.000 1.143 163 R CA 1.250 57.317 56.100 -0.055 0.000 0.968 163 R CB -1.426 28.933 30.300 0.099 0.000 0.863 163 R HN 0.432 nan 8.270 nan 0.000 0.444 164 c N 0.291 118.646 118.600 -0.409 0.000 2.413 164 c HA -0.088 4.482 4.570 0.000 0.000 0.276 164 c C 2.804 176.860 174.090 -0.057 0.000 1.236 164 c CA 0.862 57.012 56.329 -0.299 0.000 1.735 164 c CB -0.850 41.329 42.510 -0.552 0.000 2.031 164 c HN 0.266 nan 8.230 nan 0.000 0.474 165 V N 1.357 121.235 119.914 -0.060 0.000 2.307 165 V HA -0.139 3.981 4.120 0.000 0.000 0.245 165 V C 2.289 178.351 176.094 -0.054 0.000 1.045 165 V CA 2.458 64.761 62.300 0.004 0.000 1.024 165 V CB -0.730 31.128 31.823 0.057 0.000 0.651 165 V HN 0.527 nan 8.190 nan 0.000 0.449 166 D N 0.756 121.111 120.400 -0.075 0.000 2.133 166 D HA -0.156 4.484 4.640 0.000 0.000 0.195 166 D C 2.154 178.350 176.300 -0.172 0.000 0.997 166 D CA 1.795 55.739 54.000 -0.093 0.000 0.840 166 D CB -0.618 40.143 40.800 -0.065 0.000 0.947 166 D HN 0.490 nan 8.370 nan 0.000 0.452 167 G N 0.953 109.634 108.800 -0.199 0.000 2.404 167 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 167 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 167 G C 1.592 176.016 174.900 -0.792 0.000 1.174 167 G CA 0.583 45.393 45.100 -0.484 0.000 0.780 167 G HN 0.215 nan 8.290 nan 0.000 0.537 168 L N 0.901 121.934 121.223 -0.317 0.000 1.990 168 L HA -0.041 4.299 4.340 0.000 0.000 0.213 168 L C 2.856 179.593 176.870 -0.222 0.000 1.072 168 L CA 1.933 56.675 54.840 -0.164 0.000 0.755 168 L CB -0.885 41.180 42.059 0.010 0.000 0.889 168 L HN 0.174 nan 8.230 nan 0.000 0.432 169 R N -0.904 119.487 120.500 -0.182 0.000 2.113 169 R HA -0.241 4.099 4.340 0.000 0.000 0.244 169 R C 2.504 178.686 176.300 -0.196 0.000 1.142 169 R CA 2.116 58.121 56.100 -0.158 0.000 0.953 169 R CB -0.466 29.770 30.300 -0.108 0.000 0.860 169 R HN 0.397 nan 8.270 nan 0.000 0.438 170 R N -0.291 120.056 120.500 -0.256 0.000 2.075 170 R HA -0.165 4.175 4.340 0.000 0.000 0.232 170 R C 1.911 178.126 176.300 -0.142 0.000 1.126 170 R CA 1.528 57.507 56.100 -0.201 0.000 0.963 170 R CB -0.166 30.005 30.300 -0.216 0.000 0.858 170 R HN 0.214 nan 8.270 nan 0.000 0.435 171 Y N 0.817 120.984 120.300 -0.221 0.000 2.181 171 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 171 Y C 2.150 177.636 175.900 -0.689 0.000 1.146 171 Y CA 0.704 58.532 58.100 -0.453 0.000 1.164 171 Y CB -0.769 37.404 38.460 -0.479 0.000 0.982 171 Y HN 0.043 nan 8.280 nan 0.000 0.515 172 L N -0.329 120.682 121.223 -0.353 0.000 2.127 172 L HA -0.201 4.140 4.340 0.000 0.000 0.211 172 L C 2.307 178.975 176.870 -0.337 0.000 1.089 172 L CA 1.394 55.983 54.840 -0.417 0.000 0.757 172 L CB -0.315 41.502 42.059 -0.403 0.000 0.899 172 L HN 0.204 nan 8.230 nan 0.000 0.434 173 E N -0.390 119.666 120.200 -0.240 0.000 2.102 173 E HA -0.073 4.277 4.350 0.000 0.000 0.190 173 E C 1.891 178.403 176.600 -0.146 0.000 0.971 173 E CA 0.524 56.826 56.400 -0.164 0.000 0.821 173 E CB -0.233 29.401 29.700 -0.110 0.000 0.777 173 E HN 0.430 nan 8.360 nan 0.000 0.460 174 N N 0.534 119.152 118.700 -0.137 0.000 2.223 174 N HA -0.084 4.656 4.740 0.000 0.000 0.185 174 N C 1.377 176.820 175.510 -0.112 0.000 1.016 174 N CA 1.314 54.328 53.050 -0.059 0.000 0.863 174 N CB -0.189 38.334 38.487 0.061 0.000 0.983 174 N HN 0.158 nan 8.380 nan 0.000 0.429 175 G N -0.247 108.301 108.800 -0.420 0.000 4.044 175 G HA2 0.095 4.055 3.960 0.000 0.000 0.297 175 G HA3 0.095 4.055 3.960 0.000 0.000 0.297 175 G C 1.024 175.669 174.900 -0.425 0.000 1.101 175 G CA -0.376 44.344 45.100 -0.633 0.000 0.884 175 G HN 0.077 nan 8.290 nan 0.000 0.538 176 K N 0.583 120.834 120.400 -0.249 0.000 2.034 176 K HA -0.200 4.120 4.320 0.000 0.000 0.214 176 K C 2.174 178.721 176.600 -0.089 0.000 1.051 176 K CA 1.871 58.065 56.287 -0.155 0.000 0.931 176 K CB 0.074 32.518 32.500 -0.094 0.000 0.715 176 K HN 0.254 nan 8.250 nan 0.000 0.446 177 E N -0.439 119.728 120.200 -0.055 0.000 2.187 177 E HA -0.197 4.153 4.350 0.000 0.000 0.199 177 E C 1.881 178.480 176.600 -0.002 0.000 1.004 177 E CA 2.160 58.553 56.400 -0.011 0.000 0.813 177 E CB -0.298 29.409 29.700 0.011 0.000 0.736 177 E HN 0.581 nan 8.360 nan 0.000 0.468 178 T N -2.788 111.752 114.554 -0.023 0.000 3.058 178 T HA 0.203 4.553 4.350 0.000 0.000 0.247 178 T C 1.898 176.582 174.700 -0.026 0.000 0.987 178 T CA -0.230 61.860 62.100 -0.017 0.000 1.062 178 T CB -0.442 68.445 68.868 0.032 0.000 1.048 178 T HN 0.004 nan 8.240 nan 0.000 0.468 179 L N 0.939 122.110 121.223 -0.087 0.000 2.017 179 L HA -0.016 4.324 4.340 0.000 0.000 0.208 179 L C 2.500 179.437 176.870 0.112 0.000 1.073 179 L CA 1.493 56.315 54.840 -0.030 0.000 0.745 179 L CB -0.634 41.253 42.059 -0.287 0.000 0.894 179 L HN 0.316 nan 8.230 nan 0.000 0.432 180 Q N 0.294 120.119 119.800 0.041 0.000 2.253 180 Q HA 0.038 4.378 4.340 0.000 0.000 0.210 180 Q C 0.213 176.304 176.000 0.151 0.000 0.907 180 Q CA -0.204 55.676 55.803 0.128 0.000 0.948 180 Q CB 0.118 28.887 28.738 0.052 0.000 1.033 180 Q HN 0.432 nan 8.270 nan 0.000 0.471 181 R N 0.277 120.883 120.500 0.176 0.000 2.500 181 R HA 0.358 4.698 4.340 0.000 0.000 0.275 181 R C -0.571 175.904 176.300 0.293 0.000 1.051 181 R CA -0.219 55.990 56.100 0.183 0.000 1.088 181 R CB 0.777 31.158 30.300 0.135 0.000 1.063 181 R HN -0.149 nan 8.270 nan 0.000 0.511 182 T N -0.288 114.417 114.554 0.252 0.000 2.963 182 T HA 0.230 4.580 4.350 0.000 0.000 0.328 182 T C -1.155 173.729 174.700 0.307 0.000 1.048 182 T CA -1.094 61.192 62.100 0.309 0.000 1.033 182 T CB 1.084 70.075 68.868 0.204 0.000 1.010 182 T HN 0.517 nan 8.240 nan 0.000 0.469 183 D N 5.803 126.427 120.400 0.373 0.000 2.317 183 D HA 0.353 4.994 4.640 0.000 0.000 0.252 183 D C -2.061 174.382 176.300 0.238 0.000 1.174 183 D CA -1.577 52.584 54.000 0.268 0.000 0.866 183 D CB 1.389 42.336 40.800 0.245 0.000 1.127 183 D HN 0.334 nan 8.370 nan 0.000 0.467 184 P HA 0.193 nan 4.420 nan 0.000 0.274 184 P C -2.610 174.697 177.300 0.013 0.000 1.231 184 P CA -1.533 61.601 63.100 0.056 0.000 0.790 184 P CB -0.149 31.604 31.700 0.089 0.000 0.951 185 P HA 0.182 nan 4.420 nan 0.000 0.271 185 P C -0.566 176.789 177.300 0.092 0.000 1.216 185 P CA -0.002 63.129 63.100 0.051 0.000 0.771 185 P CB 0.390 32.004 31.700 -0.143 0.000 0.864 186 K N 1.958 122.453 120.400 0.158 0.000 2.248 186 K HA 0.388 4.708 4.320 0.000 0.000 0.281 186 K C 0.389 177.107 176.600 0.195 0.000 1.054 186 K CA -0.072 56.302 56.287 0.146 0.000 0.903 186 K CB 0.239 32.820 32.500 0.135 0.000 1.077 186 K HN 0.473 nan 8.250 nan 0.000 0.474 187 T N 0.837 115.491 114.554 0.167 0.000 2.918 187 T HA 0.642 4.992 4.350 0.000 0.000 0.286 187 T C -0.478 174.380 174.700 0.262 0.000 1.026 187 T CA -0.832 61.378 62.100 0.183 0.000 1.031 187 T CB 1.235 70.155 68.868 0.088 0.000 1.046 187 T HN 0.747 nan 8.240 nan 0.000 0.479 188 H N 0.865 120.057 119.070 0.203 0.000 2.967 188 H HA 0.560 5.116 4.556 0.000 0.000 0.318 188 H C -2.058 173.467 175.328 0.328 0.000 1.375 188 H CA -1.237 54.934 56.048 0.205 0.000 1.132 188 H CB 1.691 31.530 29.762 0.128 0.000 1.848 188 H HN 0.782 nan 8.280 nan 0.000 0.524 189 M N 2.397 122.237 119.600 0.400 0.000 2.326 189 M HA 0.377 4.857 4.480 0.000 0.000 0.306 189 M C -0.989 175.602 176.300 0.485 0.000 1.054 189 M CA -0.374 55.176 55.300 0.416 0.000 0.922 189 M CB 2.097 34.977 32.600 0.465 0.000 1.632 189 M HN 0.905 nan 8.290 nan 0.000 0.436 190 T N -0.352 114.405 114.554 0.339 0.000 2.949 190 T HA 0.555 4.905 4.350 0.000 0.000 0.287 190 T C -1.018 173.511 174.700 -0.286 0.000 1.034 190 T CA -0.658 61.514 62.100 0.121 0.000 1.018 190 T CB 1.605 70.634 68.868 0.269 0.000 1.135 190 T HN 0.792 nan 8.240 nan 0.000 0.532 191 H N 0.342 118.940 119.070 -0.787 0.000 2.966 191 H HA 0.322 4.879 4.556 0.000 0.000 0.347 191 H C -1.687 173.124 175.328 -0.862 0.000 1.048 191 H CA -0.474 55.010 56.048 -0.941 0.000 1.295 191 H CB 1.254 30.063 29.762 -1.588 0.000 1.744 191 H HN 0.902 nan 8.280 nan 0.000 0.513 192 H N 5.233 123.913 119.070 -0.650 0.000 2.854 192 H HA 0.260 4.816 4.556 0.000 0.000 0.275 192 H C -2.534 172.512 175.328 -0.469 0.000 1.198 192 H CA -1.561 54.230 56.048 -0.427 0.000 1.489 192 H CB 1.348 30.952 29.762 -0.263 0.000 1.519 192 H HN 0.451 nan 8.280 nan 0.000 0.503 193 P HA -0.025 nan 4.420 nan 0.000 0.264 193 P C 0.327 177.553 177.300 -0.122 0.000 1.183 193 P CA 0.517 63.478 63.100 -0.232 0.000 0.763 193 P CB 1.092 32.719 31.700 -0.122 0.000 0.807 194 I N 0.382 120.889 120.570 -0.104 0.000 2.900 194 I HA 0.000 4.170 4.170 0.000 0.000 0.251 194 I C 1.216 177.311 176.117 -0.037 0.000 1.102 194 I CA 0.862 62.123 61.300 -0.066 0.000 1.457 194 I CB -0.079 37.880 38.000 -0.067 0.000 1.285 194 I HN 0.399 nan 8.210 nan 0.000 0.459 195 S N -1.071 114.613 115.700 -0.026 0.000 2.851 195 S HA 0.319 4.789 4.470 0.000 0.000 0.313 195 S C -0.002 174.582 174.600 -0.028 0.000 1.163 195 S CA -0.664 57.535 58.200 -0.001 0.000 0.850 195 S CB 1.439 64.668 63.200 0.049 0.000 1.245 195 S HN 0.010 nan 8.310 nan 0.000 0.558 196 D N 0.011 120.377 120.400 -0.057 0.000 2.312 196 D HA 0.060 4.701 4.640 0.000 0.000 0.211 196 D C 0.986 177.103 176.300 -0.304 0.000 0.964 196 D CA 1.236 55.126 54.000 -0.183 0.000 0.877 196 D CB -0.245 40.406 40.800 -0.250 0.000 0.924 196 D HN 0.660 nan 8.370 nan 0.000 0.515 197 H N -0.629 118.437 119.070 -0.007 0.000 2.648 197 H HA 0.327 4.883 4.556 0.000 0.000 0.265 197 H C 0.035 175.352 175.328 -0.018 0.000 0.961 197 H CA 0.207 56.252 56.048 -0.005 0.000 1.185 197 H CB 0.929 30.688 29.762 -0.005 0.000 1.449 197 H HN -0.001 nan 8.280 nan 0.000 0.523 198 E N -0.050 120.177 120.200 0.046 0.000 2.356 198 E HA 0.710 5.061 4.350 0.000 0.000 0.275 198 E C -1.271 175.277 176.600 -0.087 0.000 0.904 198 E CA -0.984 55.404 56.400 -0.020 0.000 0.757 198 E CB 2.839 32.525 29.700 -0.023 0.000 1.232 198 E HN 0.174 nan 8.360 nan 0.000 0.442 199 A N 1.304 124.034 122.820 -0.149 0.000 2.539 199 A HA 0.680 5.000 4.320 0.000 0.000 0.296 199 A C -0.826 176.569 177.584 -0.315 0.000 1.073 199 A CA -0.637 51.237 52.037 -0.272 0.000 0.700 199 A CB 1.957 20.746 19.000 -0.352 0.000 1.296 199 A HN 0.408 nan 8.150 nan 0.000 0.405 200 T N 1.956 116.305 114.554 -0.342 0.000 2.799 200 T HA 0.547 4.897 4.350 0.000 0.000 0.286 200 T C -0.356 174.131 174.700 -0.356 0.000 0.973 200 T CA 0.042 61.957 62.100 -0.308 0.000 1.035 200 T CB 0.250 68.998 68.868 -0.200 0.000 0.932 200 T HN 0.415 nan 8.240 nan 0.000 0.469 201 L N 3.547 124.541 121.223 -0.383 0.000 2.296 201 L HA 0.597 4.937 4.340 0.000 0.000 0.286 201 L C 0.312 177.131 176.870 -0.085 0.000 1.023 201 L CA -0.742 53.925 54.840 -0.288 0.000 0.812 201 L CB 1.455 43.272 42.059 -0.403 0.000 1.223 201 L HN 0.414 nan 8.230 nan 0.000 0.421 202 R N 2.803 123.355 120.500 0.087 0.000 2.480 202 R HA 0.435 4.776 4.340 0.000 0.000 0.306 202 R C -1.362 175.072 176.300 0.223 0.000 0.958 202 R CA -0.448 55.722 56.100 0.116 0.000 0.861 202 R CB 1.629 31.827 30.300 -0.171 0.000 1.171 202 R HN 0.683 nan 8.270 nan 0.000 0.445 203 c N 6.384 125.131 118.600 0.245 0.000 2.285 203 c HA 0.545 5.116 4.570 0.000 0.000 0.335 203 c C -0.988 173.054 174.090 -0.080 0.000 1.267 203 c CA -0.577 55.785 56.329 0.055 0.000 1.762 203 c CB -0.500 41.866 42.510 -0.240 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.162 125.399 121.300 -0.105 0.000 2.520 204 W HA 0.619 5.280 4.660 0.000 0.000 0.323 204 W C -0.068 176.442 176.519 -0.016 0.000 1.062 204 W CA -0.398 56.892 57.345 -0.092 0.000 1.215 204 W CB 1.463 30.632 29.460 -0.485 0.000 1.340 204 W HN 0.888 nan 8.180 nan 0.000 0.516 205 A N 4.557 127.589 122.820 0.353 0.000 2.332 205 A HA 0.851 5.171 4.320 0.000 0.000 0.300 205 A C -1.416 176.510 177.584 0.571 0.000 1.153 205 A CA -0.570 51.657 52.037 0.316 0.000 0.764 205 A CB 0.494 19.523 19.000 0.049 0.000 1.174 205 A HN 0.676 nan 8.150 nan 0.000 0.467 206 L N 1.312 122.826 121.223 0.485 0.000 2.354 206 L HA 0.752 5.092 4.340 0.000 0.000 0.264 206 L C 1.207 178.251 176.870 0.290 0.000 1.008 206 L CA -0.267 54.802 54.840 0.382 0.000 0.819 206 L CB 2.064 44.298 42.059 0.291 0.000 1.339 206 L HN 1.226 nan 8.230 nan 0.000 0.420 207 G N 1.514 110.374 108.800 0.100 0.000 2.179 207 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 207 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 207 G C -0.212 174.746 174.900 0.097 0.000 1.010 207 G CA 0.550 45.679 45.100 0.048 0.000 0.736 207 G HN 0.559 nan 8.290 nan 0.000 0.513 208 F N -1.111 118.907 119.950 0.113 0.000 2.397 208 F HA 0.834 5.362 4.527 0.000 0.000 0.331 208 F C -0.185 175.820 175.800 0.341 0.000 1.090 208 F CA -2.523 55.518 58.000 0.068 0.000 1.065 208 F CB 1.086 39.930 39.000 -0.259 0.000 1.184 208 F HN 0.164 nan 8.300 nan 0.000 0.499 209 Y N 3.830 124.387 120.300 0.427 0.000 2.479 209 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 209 Y C -2.875 173.330 175.900 0.508 0.000 1.055 209 Y CA -2.541 55.837 58.100 0.463 0.000 1.023 209 Y CB 2.397 41.042 38.460 0.308 0.000 1.287 209 Y HN 0.512 nan 8.280 nan 0.000 0.447 210 P HA 0.185 nan 4.420 nan 0.000 0.286 210 P C -0.083 177.235 177.300 0.030 0.000 1.293 210 P CA 0.416 63.148 63.100 -0.613 0.000 0.770 210 P CB 0.880 32.214 31.700 -0.610 0.000 1.206 211 A N -0.883 121.756 122.820 -0.301 0.000 1.969 211 A HA -0.127 4.193 4.320 0.000 0.000 0.218 211 A C 1.136 178.723 177.584 0.005 0.000 1.169 211 A CA 1.139 52.924 52.037 -0.420 0.000 0.635 211 A CB -1.197 17.107 19.000 -1.161 0.000 0.810 211 A HN 0.598 nan 8.150 nan 0.000 0.445 212 E N -0.116 120.032 120.200 -0.087 0.000 2.480 212 E HA 0.358 4.708 4.350 0.000 0.000 0.258 212 E C -0.527 176.054 176.600 -0.032 0.000 0.984 212 E CA 0.495 56.844 56.400 -0.086 0.000 0.930 212 E CB -0.051 29.557 29.700 -0.153 0.000 0.936 212 E HN 0.419 nan 8.360 nan 0.000 0.466 213 I N 2.872 123.400 120.570 -0.068 0.000 2.947 213 I HA 0.346 4.516 4.170 0.000 0.000 0.301 213 I C -1.416 174.626 176.117 -0.125 0.000 1.453 213 I CA -0.357 60.864 61.300 -0.131 0.000 0.984 213 I CB 2.275 40.029 38.000 -0.410 0.000 1.333 213 I HN 0.473 nan 8.210 nan 0.000 0.475 214 T N 6.452 120.932 114.554 -0.123 0.000 2.881 214 T HA 0.555 4.905 4.350 0.000 0.000 0.291 214 T C -1.101 173.534 174.700 -0.110 0.000 0.990 214 T CA -0.370 61.671 62.100 -0.099 0.000 0.976 214 T CB 1.274 70.097 68.868 -0.075 0.000 0.970 214 T HN 0.167 nan 8.240 nan 0.000 0.438 215 L N 3.403 124.558 121.223 -0.113 0.000 2.287 215 L HA 0.615 4.955 4.340 0.000 0.000 0.287 215 L C 0.357 177.158 176.870 -0.116 0.000 1.022 215 L CA -0.051 54.704 54.840 -0.141 0.000 0.814 215 L CB 1.394 43.362 42.059 -0.152 0.000 1.217 215 L HN 0.663 nan 8.230 nan 0.000 0.420 216 T N 1.982 116.460 114.554 -0.126 0.000 2.861 216 T HA 0.440 4.790 4.350 0.000 0.000 0.287 216 T C -1.050 173.611 174.700 -0.065 0.000 1.003 216 T CA -0.419 61.654 62.100 -0.045 0.000 0.977 216 T CB 0.868 69.727 68.868 -0.015 0.000 0.996 216 T HN 0.313 nan 8.240 nan 0.000 0.448 217 W N 2.112 123.484 121.300 0.121 0.000 2.496 217 W HA 0.561 5.221 4.660 0.000 0.000 0.327 217 W C 0.389 177.006 176.519 0.163 0.000 1.086 217 W CA -0.582 56.868 57.345 0.175 0.000 1.222 217 W CB 1.109 30.668 29.460 0.166 0.000 1.304 217 W HN 0.423 nan 8.180 nan 0.000 0.547 218 Q N 2.385 122.494 119.800 0.516 0.000 2.413 218 Q HA 0.506 4.846 4.340 0.000 0.000 0.276 218 Q C -0.876 175.251 176.000 0.212 0.000 1.099 218 Q CA -1.326 54.647 55.803 0.283 0.000 0.814 218 Q CB 3.119 31.972 28.738 0.191 0.000 1.379 218 Q HN 0.377 nan 8.270 nan 0.000 0.436 219 R N 1.760 122.258 120.500 -0.004 0.000 2.439 219 R HA 0.150 4.491 4.340 0.000 0.000 0.310 219 R C -1.052 175.161 176.300 -0.145 0.000 0.955 219 R CA -0.177 55.749 56.100 -0.290 0.000 0.853 219 R CB 0.689 30.712 30.300 -0.460 0.000 1.171 219 R HN 0.687 nan 8.270 nan 0.000 0.449 220 D N 3.655 123.984 120.400 -0.119 0.000 2.701 220 D HA -0.206 4.434 4.640 0.000 0.000 0.235 220 D C 0.763 177.057 176.300 -0.010 0.000 1.155 220 D CA 1.816 55.787 54.000 -0.048 0.000 0.649 220 D CB -0.992 39.773 40.800 -0.059 0.000 1.050 220 D HN 1.086 nan 8.370 nan 0.000 0.425 221 G N -1.053 107.761 108.800 0.023 0.000 2.179 221 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 221 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 221 G C 0.027 174.923 174.900 -0.007 0.000 0.977 221 G CA 0.451 45.567 45.100 0.026 0.000 0.641 221 G HN 0.418 nan 8.290 nan 0.000 0.533 222 E N 1.391 121.587 120.200 -0.007 0.000 2.191 222 E HA 0.363 4.713 4.350 0.000 0.000 0.278 222 E C -0.696 175.912 176.600 0.014 0.000 0.972 222 E CA -0.718 55.676 56.400 -0.009 0.000 0.804 222 E CB 1.002 30.695 29.700 -0.011 0.000 1.110 222 E HN 0.246 nan 8.360 nan 0.000 0.394 223 D N 2.522 122.928 120.400 0.011 0.000 2.434 223 D HA -0.006 4.634 4.640 0.000 0.000 0.252 223 D C -0.083 176.265 176.300 0.080 0.000 1.185 223 D CA 0.410 54.437 54.000 0.044 0.000 0.886 223 D CB 0.566 41.376 40.800 0.018 0.000 1.148 223 D HN 0.037 nan 8.370 nan 0.000 0.483 224 Q N 1.493 121.384 119.800 0.151 0.000 2.509 224 Q HA 0.178 4.518 4.340 0.000 0.000 0.230 224 Q C -0.005 176.093 176.000 0.163 0.000 1.089 224 Q CA -0.157 55.743 55.803 0.163 0.000 0.901 224 Q CB 0.736 29.619 28.738 0.241 0.000 1.208 224 Q HN 0.415 nan 8.270 nan 0.000 0.529 225 T N -0.673 113.944 114.554 0.103 0.000 3.416 225 T HA 0.228 4.578 4.350 0.000 0.000 0.245 225 T C 0.684 175.417 174.700 0.055 0.000 1.081 225 T CA -0.406 61.746 62.100 0.086 0.000 1.190 225 T CB 0.123 69.031 68.868 0.067 0.000 1.068 225 T HN 0.517 nan 8.240 nan 0.000 0.580 226 Q N 0.051 119.882 119.800 0.052 0.000 2.404 226 Q HA 0.263 4.603 4.340 0.000 0.000 0.262 226 Q C 1.007 177.019 176.000 0.020 0.000 0.846 226 Q CA -0.140 55.682 55.803 0.032 0.000 0.978 226 Q CB 0.362 29.118 28.738 0.030 0.000 1.156 226 Q HN 0.319 nan 8.270 nan 0.000 0.548 227 D N 0.893 121.303 120.400 0.016 0.000 2.501 227 D HA 0.141 4.781 4.640 0.000 0.000 0.224 227 D C -0.632 175.649 176.300 -0.031 0.000 1.202 227 D CA 0.046 54.036 54.000 -0.017 0.000 0.829 227 D CB 0.851 41.628 40.800 -0.039 0.000 1.023 227 D HN 0.090 nan 8.370 nan 0.000 0.499 228 T N 0.900 115.467 114.554 0.021 0.000 2.771 228 T HA 0.187 4.537 4.350 0.000 0.000 0.291 228 T C -0.156 174.586 174.700 0.071 0.000 0.954 228 T CA -0.238 61.902 62.100 0.067 0.000 1.045 228 T CB 2.084 71.065 68.868 0.188 0.000 0.917 228 T HN 0.055 nan 8.240 nan 0.000 0.484 229 E N 3.756 124.013 120.200 0.096 0.000 2.183 229 E HA 0.593 4.943 4.350 0.000 0.000 0.271 229 E C -1.208 175.429 176.600 0.061 0.000 0.919 229 E CA -0.895 55.552 56.400 0.080 0.000 0.781 229 E CB 0.746 30.523 29.700 0.129 0.000 1.140 229 E HN 0.582 nan 8.360 nan 0.000 0.402 230 L N 2.488 123.653 121.223 -0.097 0.000 2.470 230 L HA 0.585 4.925 4.340 0.000 0.000 0.268 230 L C -0.313 176.299 176.870 -0.430 0.000 0.964 230 L CA -1.301 53.380 54.840 -0.265 0.000 0.839 230 L CB 1.245 43.223 42.059 -0.135 0.000 1.276 230 L HN 0.294 nan 8.230 nan 0.000 0.403 231 V N -0.512 118.918 119.914 -0.807 0.000 3.003 231 V HA 0.439 4.559 4.120 0.000 0.000 0.305 231 V C 0.448 176.309 176.094 -0.389 0.000 1.078 231 V CA -0.417 61.481 62.300 -0.669 0.000 1.083 231 V CB 1.155 32.380 31.823 -0.996 0.000 1.039 231 V HN 1.045 nan 8.190 nan 0.000 0.481 232 E N 1.709 121.763 120.200 -0.242 0.000 2.383 232 E HA 0.236 4.586 4.350 0.000 0.000 0.264 232 E C -0.186 176.355 176.600 -0.097 0.000 1.050 232 E CA -0.495 55.820 56.400 -0.141 0.000 0.896 232 E CB 0.523 30.167 29.700 -0.094 0.000 0.982 232 E HN 0.735 nan 8.360 nan 0.000 0.424 233 T N 3.006 117.538 114.554 -0.036 0.000 2.934 233 T HA 0.116 4.466 4.350 0.000 0.000 0.306 233 T C 0.030 174.788 174.700 0.097 0.000 1.042 233 T CA 0.030 62.168 62.100 0.064 0.000 1.145 233 T CB 0.022 68.935 68.868 0.075 0.000 0.982 233 T HN 0.565 nan 8.240 nan 0.000 0.544 234 R N 2.752 123.357 120.500 0.175 0.000 2.795 234 R HA 0.671 5.012 4.340 0.000 0.000 0.275 234 R C -3.236 173.208 176.300 0.240 0.000 0.981 234 R CA -2.450 53.757 56.100 0.179 0.000 0.917 234 R CB 1.157 31.518 30.300 0.100 0.000 1.202 234 R HN 0.252 nan 8.270 nan 0.000 0.469 235 P HA 0.110 nan 4.420 nan 0.000 0.285 235 P C -0.203 176.994 177.300 -0.172 0.000 1.259 235 P CA -0.380 62.600 63.100 -0.200 0.000 0.794 235 P CB 1.748 33.352 31.700 -0.158 0.000 0.940 236 A N 3.038 125.695 122.820 -0.272 0.000 2.066 236 A HA 0.266 4.586 4.320 0.000 0.000 0.218 236 A C 1.669 179.178 177.584 -0.125 0.000 1.157 236 A CA 1.464 53.413 52.037 -0.146 0.000 0.670 236 A CB -1.314 17.596 19.000 -0.150 0.000 0.804 236 A HN 0.707 nan 8.150 nan 0.000 0.453 237 G N -0.212 108.484 108.800 -0.173 0.000 2.195 237 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 237 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 237 G C 0.235 175.063 174.900 -0.121 0.000 0.990 237 G CA 0.795 45.822 45.100 -0.122 0.000 0.639 237 G HN 0.866 nan 8.290 nan 0.000 0.514 238 D N -0.641 119.672 120.400 -0.146 0.000 2.501 238 D HA 0.462 5.102 4.640 0.000 0.000 0.224 238 D C 1.622 177.839 176.300 -0.139 0.000 1.202 238 D CA 0.522 54.451 54.000 -0.118 0.000 0.829 238 D CB -0.196 40.551 40.800 -0.090 0.000 1.023 238 D HN 1.523 nan 8.370 nan 0.000 0.499 239 G N 0.032 108.713 108.800 -0.198 0.000 2.213 239 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 239 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 239 G C 0.525 175.281 174.900 -0.240 0.000 0.991 239 G CA 0.368 45.353 45.100 -0.191 0.000 0.629 239 G HN 0.821 nan 8.290 nan 0.000 0.517 240 T N -1.348 113.020 114.554 -0.310 0.000 2.923 240 T HA 0.812 5.162 4.350 0.000 0.000 0.281 240 T C -0.133 174.149 174.700 -0.697 0.000 0.995 240 T CA -0.754 61.181 62.100 -0.275 0.000 0.985 240 T CB 2.196 70.986 68.868 -0.130 0.000 1.114 240 T HN 0.386 nan 8.240 nan 0.000 0.548 241 F N -0.372 119.281 119.950 -0.495 0.000 2.618 241 F HA 0.629 5.156 4.527 0.000 0.000 0.332 241 F C 0.357 175.609 175.800 -0.913 0.000 1.061 241 F CA -1.037 56.553 58.000 -0.683 0.000 0.974 241 F CB 2.278 40.874 39.000 -0.673 0.000 1.310 241 F HN 0.540 nan 8.300 nan 0.000 0.491 242 Q N 1.070 120.784 119.800 -0.143 0.000 2.389 242 Q HA 0.592 4.932 4.340 0.000 0.000 0.277 242 Q C -1.444 174.787 176.000 0.386 0.000 1.082 242 Q CA -1.246 54.686 55.803 0.216 0.000 0.810 242 Q CB 3.787 32.675 28.738 0.250 0.000 1.374 242 Q HN 0.518 nan 8.270 nan 0.000 0.422 243 K N 1.655 122.334 120.400 0.464 0.000 2.568 243 K HA 0.523 4.843 4.320 0.000 0.000 0.273 243 K C -1.922 174.731 176.600 0.089 0.000 0.951 243 K CA -0.600 55.795 56.287 0.180 0.000 0.854 243 K CB 2.010 34.618 32.500 0.180 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.667 121.843 121.300 -0.207 0.000 3.062 244 W HA 0.818 5.478 4.660 0.000 0.000 0.336 244 W C -1.924 174.453 176.519 -0.237 0.000 1.224 244 W CA -1.108 55.990 57.345 -0.412 0.000 1.159 244 W CB 1.288 30.107 29.460 -1.069 0.000 1.454 244 W HN 0.674 nan 8.180 nan 0.000 0.569 245 A N 1.237 124.230 122.820 0.287 0.000 2.398 245 A HA 0.874 5.194 4.320 0.000 0.000 0.301 245 A C -1.366 176.641 177.584 0.705 0.000 1.041 245 A CA -0.455 51.806 52.037 0.374 0.000 0.711 245 A CB 1.311 20.413 19.000 0.171 0.000 1.240 245 A HN 1.329 nan 8.150 nan 0.000 0.420 246 A N 0.874 124.067 122.820 0.622 0.000 2.454 246 A HA 0.885 5.205 4.320 0.000 0.000 0.302 246 A C -1.212 176.340 177.584 -0.054 0.000 1.079 246 A CA -0.640 51.582 52.037 0.308 0.000 0.731 246 A CB 1.768 20.852 19.000 0.139 0.000 1.299 246 A HN 2.106 nan 8.150 nan 0.000 0.413 247 V N 1.718 121.344 119.914 -0.479 0.000 2.808 247 V HA 0.567 4.687 4.120 0.000 0.000 0.308 247 V C -1.116 174.671 176.094 -0.513 0.000 1.099 247 V CA -0.476 61.468 62.300 -0.593 0.000 0.920 247 V CB 2.076 33.260 31.823 -1.066 0.000 1.014 247 V HN 0.849 nan 8.190 nan 0.000 0.425 248 V N 7.146 126.854 119.914 -0.343 0.000 2.461 248 V HA 0.566 4.686 4.120 0.000 0.000 0.275 248 V C 0.118 176.014 176.094 -0.330 0.000 1.047 248 V CA 0.200 62.327 62.300 -0.290 0.000 0.955 248 V CB 1.368 33.089 31.823 -0.170 0.000 0.988 248 V HN 0.926 nan 8.190 nan 0.000 0.471 249 V N 3.892 123.589 119.914 -0.362 0.000 3.001 249 V HA 0.774 4.894 4.120 0.000 0.000 0.314 249 V C -2.905 173.113 176.094 -0.128 0.000 1.099 249 V CA -2.979 59.120 62.300 -0.334 0.000 0.989 249 V CB 2.232 33.638 31.823 -0.695 0.000 1.040 249 V HN 0.640 nan 8.190 nan 0.000 0.434 250 P HA 0.291 nan 4.420 nan 0.000 0.271 250 P C -0.245 177.085 177.300 0.051 0.000 1.216 250 P CA 0.261 63.386 63.100 0.043 0.000 0.771 250 P CB 0.617 32.367 31.700 0.084 0.000 0.864 251 S N 2.318 118.046 115.700 0.047 0.000 2.537 251 S HA 0.351 4.821 4.470 0.000 0.000 0.286 251 S C 1.548 176.191 174.600 0.071 0.000 1.299 251 S CA 1.036 59.267 58.200 0.052 0.000 1.067 251 S CB -0.422 62.786 63.200 0.013 0.000 0.864 251 S HN 0.899 nan 8.310 nan 0.000 0.494 252 G N 2.669 111.524 108.800 0.092 0.000 2.194 252 G HA2 -0.177 3.784 3.960 0.000 0.000 0.236 252 G HA3 -0.177 3.784 3.960 0.000 0.000 0.236 252 G C 0.324 175.291 174.900 0.111 0.000 0.987 252 G CA -0.080 45.074 45.100 0.090 0.000 0.635 252 G HN 0.614 nan 8.290 nan 0.000 0.520 253 E N 0.072 120.358 120.200 0.142 0.000 2.538 253 E HA 0.236 4.586 4.350 0.000 0.000 0.207 253 E C 1.672 178.453 176.600 0.301 0.000 1.002 253 E CA 0.306 56.824 56.400 0.197 0.000 0.952 253 E CB 0.284 30.121 29.700 0.229 0.000 1.031 253 E HN 0.545 nan 8.360 nan 0.000 0.476 254 E N 1.518 121.865 120.200 0.244 0.000 2.130 254 E HA -0.242 4.108 4.350 0.000 0.000 0.196 254 E C 1.959 178.782 176.600 0.371 0.000 0.998 254 E CA 1.608 58.177 56.400 0.281 0.000 0.806 254 E CB -0.236 29.618 29.700 0.257 0.000 0.738 254 E HN 0.418 nan 8.360 nan 0.000 0.459 255 Q N 0.382 120.347 119.800 0.275 0.000 2.437 255 Q HA -0.061 4.279 4.340 0.000 0.000 0.210 255 Q C 1.547 177.662 176.000 0.193 0.000 0.972 255 Q CA 0.749 56.684 55.803 0.220 0.000 0.903 255 Q CB -0.037 28.780 28.738 0.133 0.000 0.967 255 Q HN 0.174 nan 8.270 nan 0.000 0.486 256 R N -0.322 120.292 120.500 0.190 0.000 2.189 256 R HA 0.019 4.360 4.340 0.000 0.000 0.218 256 R C -0.153 176.127 176.300 -0.032 0.000 1.074 256 R CA 0.513 56.625 56.100 0.020 0.000 0.991 256 R CB 0.054 30.267 30.300 -0.144 0.000 0.883 256 R HN 0.298 nan 8.270 nan 0.000 0.457 257 Y N 0.670 121.074 120.300 0.173 0.000 2.342 257 Y HA 0.180 4.730 4.550 0.000 0.000 0.334 257 Y C 0.616 176.739 175.900 0.371 0.000 1.067 257 Y CA -0.650 57.610 58.100 0.266 0.000 1.128 257 Y CB 1.713 40.287 38.460 0.190 0.000 1.200 257 Y HN -0.110 nan 8.280 nan 0.000 0.464 258 T N -0.561 114.310 114.554 0.528 0.000 2.863 258 T HA 0.453 4.803 4.350 0.000 0.000 0.285 258 T C -0.872 173.950 174.700 0.203 0.000 1.009 258 T CA -0.883 61.407 62.100 0.317 0.000 0.989 258 T CB 1.188 70.139 68.868 0.140 0.000 1.004 258 T HN 0.774 nan 8.240 nan 0.000 0.455 259 c N 4.014 122.469 118.600 -0.241 0.000 2.350 259 c HA 0.571 5.141 4.570 0.000 0.000 0.348 259 c C -0.349 173.454 174.090 -0.478 0.000 1.260 259 c CA -0.363 55.559 56.329 -0.678 0.000 1.966 259 c CB -0.754 41.183 42.510 -0.954 0.000 2.380 259 c HN 0.994 nan 8.230 nan 0.000 0.535 260 H N 4.288 123.185 119.070 -0.288 0.000 2.539 260 H HA 0.489 5.045 4.556 0.000 0.000 0.332 260 H C -0.840 174.388 175.328 -0.165 0.000 1.031 260 H CA -0.273 55.679 56.048 -0.160 0.000 1.206 260 H CB 1.853 31.557 29.762 -0.096 0.000 1.446 260 H HN 0.529 nan 8.280 nan 0.000 0.496 261 V N 4.187 124.071 119.914 -0.050 0.000 2.448 261 V HA 0.241 4.361 4.120 0.000 0.000 0.295 261 V C -0.164 175.910 176.094 -0.035 0.000 1.025 261 V CA -0.776 61.479 62.300 -0.076 0.000 0.859 261 V CB 1.867 33.628 31.823 -0.102 0.000 0.988 261 V HN 0.717 nan 8.190 nan 0.000 0.431 262 Q N 3.136 122.910 119.800 -0.045 0.000 2.330 262 Q HA 0.679 5.019 4.340 0.000 0.000 0.269 262 Q C -1.208 174.790 176.000 -0.004 0.000 1.022 262 Q CA -0.593 55.197 55.803 -0.022 0.000 0.796 262 Q CB 2.526 31.244 28.738 -0.035 0.000 1.271 262 Q HN 0.900 nan 8.270 nan 0.000 0.450 263 H N -0.048 118.961 119.070 -0.101 0.000 3.085 263 H HA 0.048 4.605 4.556 0.000 0.000 0.356 263 H C 0.173 175.471 175.328 -0.051 0.000 1.178 263 H CA -0.389 55.596 56.048 -0.106 0.000 1.214 263 H CB 1.356 31.029 29.762 -0.147 0.000 1.881 263 H HN 0.717 nan 8.280 nan 0.000 0.538 264 E N 2.068 121.999 120.200 -0.448 0.000 2.204 264 E HA -0.098 4.252 4.350 0.000 0.000 0.195 264 E C 1.519 178.104 176.600 -0.024 0.000 0.990 264 E CA 1.111 57.381 56.400 -0.216 0.000 0.821 264 E CB -0.056 29.489 29.700 -0.258 0.000 0.750 264 E HN 0.688 nan 8.360 nan 0.000 0.477 265 G N 1.620 110.522 108.800 0.170 0.000 2.484 265 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 265 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 265 G C 0.816 175.827 174.900 0.186 0.000 1.130 265 G CA -0.022 45.238 45.100 0.265 0.000 0.784 265 G HN 0.089 nan 8.290 nan 0.000 0.543 266 L N 1.762 123.093 121.223 0.180 0.000 2.360 266 L HA 0.189 4.529 4.340 0.000 0.000 0.276 266 L C -0.689 176.217 176.870 0.060 0.000 1.121 266 L CA -1.513 53.386 54.840 0.098 0.000 0.845 266 L CB 1.554 43.661 42.059 0.080 0.000 1.143 266 L HN 0.024 nan 8.230 nan 0.000 0.452 267 P HA -0.110 nan 4.420 nan 0.000 0.221 267 P C -0.011 177.303 177.300 0.023 0.000 1.150 267 P CA 1.123 64.242 63.100 0.032 0.000 0.800 267 P CB 0.387 32.105 31.700 0.031 0.000 0.787 268 K N 0.037 120.452 120.400 0.025 0.000 2.525 268 K HA 0.387 4.707 4.320 0.000 0.000 0.254 268 K C -2.865 173.749 176.600 0.023 0.000 0.934 268 K CA -2.301 53.999 56.287 0.021 0.000 0.802 268 K CB 1.953 34.464 32.500 0.019 0.000 1.295 268 K HN -0.284 nan 8.250 nan 0.000 0.433 269 P HA -0.043 nan 4.420 nan 0.000 0.262 269 P C -0.629 176.686 177.300 0.024 0.000 1.182 269 P CA 0.213 63.331 63.100 0.029 0.000 0.761 269 P CB 0.403 32.129 31.700 0.043 0.000 0.795 270 L N 2.768 123.991 121.223 -0.000 0.000 2.395 270 L HA 0.314 4.654 4.340 0.000 0.000 0.269 270 L C 0.936 177.741 176.870 -0.108 0.000 1.133 270 L CA 0.054 54.873 54.840 -0.035 0.000 0.812 270 L CB 0.677 42.714 42.059 -0.036 0.000 1.125 270 L HN 0.332 nan 8.230 nan 0.000 0.452 271 T N 4.060 118.521 114.554 -0.155 0.000 2.824 271 T HA 0.661 5.011 4.350 0.000 0.000 0.282 271 T C -0.445 174.136 174.700 -0.198 0.000 0.993 271 T CA -0.444 61.451 62.100 -0.341 0.000 0.967 271 T CB 1.239 69.928 68.868 -0.299 0.000 0.960 271 T HN 0.261 nan 8.240 nan 0.000 0.441 272 L N 2.949 124.047 121.223 -0.209 0.000 2.381 272 L HA 0.772 5.112 4.340 0.000 0.000 0.268 272 L C -0.179 176.701 176.870 0.017 0.000 0.997 272 L CA -1.057 53.746 54.840 -0.062 0.000 0.818 272 L CB 2.265 44.301 42.059 -0.039 0.000 1.310 272 L HN 0.460 nan 8.230 nan 0.000 0.416 273 R N 1.977 122.539 120.500 0.103 0.000 2.621 273 R HA 0.298 4.638 4.340 0.000 0.000 0.284 273 R C -0.892 175.562 176.300 0.258 0.000 0.998 273 R CA -0.546 55.675 56.100 0.202 0.000 0.895 273 R CB 1.868 32.252 30.300 0.140 0.000 1.195 273 R HN 0.742 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.380 121.300 0.133 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.393 57.345 0.080 0.000 1.226 274 W CB 0.000 29.502 29.460 0.071 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535